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 1rz1_1_F DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.340 176.300 0.066 0.000 2.045 2 D CA 0.000 54.021 54.000 0.035 0.000 0.868 2 D CB 0.000 40.820 40.800 0.034 0.000 0.688 3 D N -0.325 120.112 120.400 0.063 0.000 2.183 3 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 3 D C 1.670 178.054 176.300 0.140 0.000 0.969 3 D CA 0.705 54.769 54.000 0.106 0.000 0.842 3 D CB 0.199 41.042 40.800 0.072 0.000 0.957 3 D HN 0.193 nan 8.370 nan 0.000 0.484 4 R N -0.049 120.502 120.500 0.086 0.000 2.073 4 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 4 R C 2.116 178.451 176.300 0.058 0.000 1.120 4 R CA 0.565 56.702 56.100 0.061 0.000 0.967 4 R CB -0.308 30.012 30.300 0.034 0.000 0.862 4 R HN 0.134 nan 8.270 nan 0.000 0.436 5 L N 0.397 121.663 121.223 0.071 0.000 2.042 5 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 5 L C 1.952 178.880 176.870 0.097 0.000 1.076 5 L CA 1.706 56.586 54.840 0.065 0.000 0.749 5 L CB -0.697 41.401 42.059 0.066 0.000 0.893 5 L HN 0.141 nan 8.230 nan 0.000 0.432 6 F N 0.281 120.227 119.950 -0.008 0.000 2.102 6 F HA -0.181 4.346 4.527 0.000 0.000 0.298 6 F C 2.615 178.411 175.800 -0.006 0.000 1.105 6 F CA 1.701 59.697 58.000 -0.007 0.000 1.239 6 F CB -0.313 38.684 39.000 -0.006 0.000 0.991 6 F HN -0.017 nan 8.300 nan 0.000 0.474 7 R N 0.135 120.630 120.500 -0.008 0.000 2.081 7 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 7 R C 1.994 178.210 176.300 -0.140 0.000 1.131 7 R CA 1.504 57.543 56.100 -0.102 0.000 0.960 7 R CB -0.509 29.807 30.300 0.027 0.000 0.856 7 R HN 0.305 nan 8.270 nan 0.000 0.436 8 N N 0.683 119.326 118.700 -0.095 0.000 2.069 8 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 8 N C 0.751 176.173 175.510 -0.148 0.000 1.031 8 N CA 1.214 54.194 53.050 -0.117 0.000 0.852 8 N CB -0.507 37.935 38.487 -0.074 0.000 1.018 8 N HN 0.190 nan 8.380 nan 0.000 0.423 12 K N 0.386 120.699 120.400 -0.145 0.000 2.504 12 K HA 0.190 4.510 4.320 -0.000 0.000 0.195 12 K C -0.089 176.694 176.600 0.306 0.000 1.036 12 K CA -0.206 56.083 56.287 0.002 0.000 0.984 12 K CB -0.104 32.420 32.500 0.041 0.000 0.788 12 K HN 0.356 nan 8.250 nan 0.000 0.488 13 F N 1.805 121.800 119.950 0.075 0.000 2.350 13 F HA 0.367 4.894 4.527 0.000 0.000 0.365 13 F C 0.072 175.975 175.800 0.171 0.000 1.122 13 F CA -1.510 56.556 58.000 0.109 0.000 1.139 13 F CB 0.372 39.395 39.000 0.038 0.000 1.220 13 F HN -0.074 nan 8.300 nan 0.000 0.499 14 A N 4.311 127.009 122.820 -0.202 0.000 2.407 14 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 14 A C 0.121 177.484 177.584 -0.369 0.000 1.082 14 A CA 0.456 52.417 52.037 -0.127 0.000 0.785 14 A CB 0.062 18.939 19.000 -0.205 0.000 1.020 14 A HN 0.869 nan 8.150 nan 0.000 0.489 15 T N -0.960 113.556 114.554 -0.064 0.000 2.841 15 T HA 0.708 5.058 4.350 -0.000 0.000 0.296 15 T C 0.377 175.139 174.700 0.104 0.000 1.166 15 T CA -0.138 61.957 62.100 -0.008 0.000 1.007 15 T CB 1.070 70.021 68.868 0.138 0.000 1.253 15 T HN 1.364 nan 8.240 nan 0.000 0.511 16 G N -0.379 108.488 108.800 0.112 0.000 2.570 16 G HA2 0.551 4.511 3.960 -0.000 0.000 0.276 16 G HA3 0.551 4.511 3.960 -0.000 0.000 0.276 16 G C -0.924 174.070 174.900 0.156 0.000 1.346 16 G CA -0.649 44.531 45.100 0.133 0.000 1.034 16 G HN 0.965 nan 8.290 nan 0.000 0.512 17 V N -0.226 119.761 119.914 0.121 0.000 2.638 17 V HA 0.651 4.770 4.120 -0.000 0.000 0.306 17 V C 0.251 176.359 176.094 0.023 0.000 1.052 17 V CA -0.379 61.975 62.300 0.091 0.000 0.885 17 V CB 1.507 33.408 31.823 0.130 0.000 0.999 17 V HN 1.196 nan 8.190 nan 0.000 0.424 18 T N 1.082 115.625 114.554 -0.017 0.000 2.926 18 T HA 0.833 5.183 4.350 -0.000 0.000 0.289 18 T C -0.874 173.781 174.700 -0.076 0.000 1.054 18 T CA -0.774 61.271 62.100 -0.090 0.000 1.015 18 T CB 2.003 70.742 68.868 -0.216 0.000 1.167 18 T HN 0.362 nan 8.240 nan 0.000 0.526 19 V N 2.437 122.278 119.914 -0.122 0.000 2.459 19 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 19 V C -0.308 175.671 176.094 -0.191 0.000 1.029 19 V CA -1.064 61.126 62.300 -0.183 0.000 0.874 19 V CB 1.405 33.027 31.823 -0.335 0.000 0.985 19 V HN 0.780 nan 8.190 nan 0.000 0.438 20 I N 4.650 125.121 120.570 -0.166 0.000 2.342 20 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 20 I C 0.622 176.658 176.117 -0.135 0.000 1.010 20 I CA 0.206 61.432 61.300 -0.124 0.000 1.308 20 I CB 1.391 39.307 38.000 -0.141 0.000 1.400 20 I HN 0.799 nan 8.210 nan 0.000 0.488 21 T N 1.796 116.303 114.554 -0.078 0.000 2.924 21 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 21 T C -0.172 174.511 174.700 -0.028 0.000 1.045 21 T CA -0.733 61.315 62.100 -0.087 0.000 1.015 21 T CB 2.723 71.529 68.868 -0.104 0.000 1.103 21 T HN 0.608 nan 8.240 nan 0.000 0.496 22 T N -0.231 114.298 114.554 -0.042 0.000 2.792 22 T HA 0.476 4.826 4.350 -0.000 0.000 0.303 22 T C -2.084 172.595 174.700 -0.034 0.000 1.310 22 T CA -0.653 61.434 62.100 -0.023 0.000 1.007 22 T CB 2.072 70.938 68.868 -0.004 0.000 1.335 22 T HN 0.827 nan 8.240 nan 0.000 0.504 23 E N 2.068 122.252 120.200 -0.027 0.000 2.199 23 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 23 E C -1.714 174.901 176.600 0.025 0.000 0.882 23 E CA -0.710 55.678 56.400 -0.020 0.000 0.759 23 E CB 1.462 31.121 29.700 -0.069 0.000 1.148 23 E HN 0.364 nan 8.360 nan 0.000 0.412 24 L N 5.765 127.042 121.223 0.090 0.000 2.324 24 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 24 L C -0.320 176.582 176.870 0.053 0.000 1.012 24 L CA -0.410 54.466 54.840 0.059 0.000 0.859 24 L CB 0.674 42.758 42.059 0.042 0.000 1.224 24 L HN 0.498 nan 8.230 nan 0.000 0.429 25 N N 3.904 122.613 118.700 0.016 0.000 2.138 25 N HA 0.056 4.796 4.740 -0.000 0.000 0.271 25 N C 1.022 176.533 175.510 0.002 0.000 1.272 25 N CA 1.203 54.253 53.050 -0.001 0.000 0.819 25 N CB 0.485 38.969 38.487 -0.004 0.000 1.052 25 N HN 0.942 nan 8.380 nan 0.000 0.479 26 G N 0.737 109.529 108.800 -0.014 0.000 2.475 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.209 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.209 26 G C -0.238 174.633 174.900 -0.047 0.000 1.127 26 G CA 0.080 45.169 45.100 -0.018 0.000 0.681 26 G HN 0.965 nan 8.290 nan 0.000 0.517 27 A N -0.156 122.631 122.820 -0.055 0.000 2.393 27 A HA 0.799 5.119 4.320 -0.000 0.000 0.306 27 A C -0.520 176.896 177.584 -0.280 0.000 1.050 27 A CA -0.011 51.930 52.037 -0.161 0.000 0.724 27 A CB 2.234 21.160 19.000 -0.124 0.000 1.248 27 A HN 1.272 nan 8.150 nan 0.000 0.424 28 V N 4.160 123.815 119.914 -0.430 0.000 2.432 28 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 28 V C -0.281 175.464 176.094 -0.581 0.000 1.043 28 V CA -0.278 61.726 62.300 -0.493 0.000 0.925 28 V CB 0.851 32.206 31.823 -0.780 0.000 0.985 28 V HN 0.870 nan 8.190 nan 0.000 0.466 29 H N 2.829 121.818 119.070 -0.134 0.000 2.538 29 H HA 0.695 5.251 4.556 -0.000 0.000 0.353 29 H C 0.208 175.506 175.328 -0.051 0.000 1.109 29 H CA -0.201 55.827 56.048 -0.033 0.000 1.192 29 H CB 2.512 32.258 29.762 -0.028 0.000 1.555 29 H HN 0.815 nan 8.280 nan 0.000 0.518 33 A N 2.633 125.457 122.820 0.005 0.000 2.486 33 A HA 0.778 5.098 4.320 -0.000 0.000 0.300 33 A C 0.376 177.987 177.584 0.045 0.000 1.048 33 A CA -0.786 51.269 52.037 0.030 0.000 0.696 33 A CB 1.119 20.140 19.000 0.036 0.000 1.278 33 A HN 0.788 nan 8.150 nan 0.000 0.405 34 N N 0.791 119.537 118.700 0.076 0.000 2.181 34 N HA 0.155 4.895 4.740 -0.000 0.000 0.207 34 N C 0.353 175.989 175.510 0.210 0.000 1.182 34 N CA 0.659 53.793 53.050 0.140 0.000 0.893 34 N CB 0.612 39.178 38.487 0.131 0.000 1.032 34 N HN 0.688 nan 8.380 nan 0.000 0.513 35 A N 0.875 123.802 122.820 0.178 0.000 2.990 35 A HA 0.471 4.791 4.320 -0.000 0.000 0.282 35 A C -0.890 176.831 177.584 0.228 0.000 1.688 35 A CA -0.511 51.627 52.037 0.168 0.000 1.391 35 A CB -1.196 17.865 19.000 0.101 0.000 1.112 35 A HN 0.433 nan 8.150 nan 0.000 0.588 39 V N 2.698 122.567 119.914 -0.076 0.000 2.735 39 V HA 0.513 4.633 4.120 -0.000 0.000 0.234 39 V C 0.966 177.049 176.094 -0.019 0.000 1.121 39 V CA 0.944 63.219 62.300 -0.043 0.000 1.160 39 V CB 0.661 32.471 31.823 -0.022 0.000 0.908 39 V HN 0.828 nan 8.190 nan 0.000 0.495 40 S N -1.268 114.429 115.700 -0.005 0.000 2.536 40 S HA 0.500 4.970 4.470 -0.000 0.000 0.287 40 S C -0.084 174.521 174.600 0.008 0.000 1.101 40 S CA -0.466 57.736 58.200 0.002 0.000 0.950 40 S CB 1.991 65.195 63.200 0.006 0.000 1.056 40 S HN 0.114 nan 8.310 nan 0.000 0.481 41 L N 3.412 124.640 121.223 0.008 0.000 2.130 41 L HA 0.520 4.860 4.340 -0.000 0.000 0.200 41 L C 0.071 176.948 176.870 0.011 0.000 1.075 41 L CA 1.405 56.251 54.840 0.011 0.000 0.768 41 L CB -0.328 41.737 42.059 0.010 0.000 0.933 41 L HN 0.676 nan 8.230 nan 0.000 0.451 42 N N 1.205 119.910 118.700 0.009 0.000 2.569 42 N HA 0.359 5.099 4.740 -0.000 0.000 0.254 42 N C -2.393 173.121 175.510 0.008 0.000 1.004 42 N CA -0.921 52.134 53.050 0.008 0.000 0.904 42 N CB 1.276 39.767 38.487 0.007 0.000 1.165 42 N HN 0.198 nan 8.380 nan 0.000 0.513 43 P HA 0.254 nan 4.420 nan 0.000 0.277 43 P C -0.527 176.781 177.300 0.013 0.000 1.271 43 P CA -0.436 62.670 63.100 0.010 0.000 0.795 43 P CB 1.534 33.240 31.700 0.010 0.000 1.101 44 K N 0.848 121.256 120.400 0.014 0.000 2.228 44 K HA 0.315 4.635 4.320 -0.000 0.000 0.284 44 K C -0.240 176.375 176.600 0.025 0.000 1.088 44 K CA 0.010 56.309 56.287 0.020 0.000 0.941 44 K CB -0.460 32.051 32.500 0.020 0.000 1.158 44 K HN 0.329 nan 8.250 nan 0.000 0.438 45 L N 2.172 123.412 121.223 0.028 0.000 2.333 45 L HA 0.656 4.996 4.340 -0.000 0.000 0.269 45 L C -0.401 176.495 176.870 0.045 0.000 1.010 45 L CA -1.249 53.614 54.840 0.038 0.000 0.818 45 L CB 1.826 43.905 42.059 0.034 0.000 1.306 45 L HN 0.154 nan 8.230 nan 0.000 0.430 46 V N 2.232 122.197 119.914 0.084 0.000 3.078 46 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 46 V C -1.194 174.992 176.094 0.153 0.000 1.138 46 V CA -0.597 61.759 62.300 0.094 0.000 1.007 46 V CB 3.157 35.127 31.823 0.247 0.000 1.045 46 V HN 0.594 nan 8.190 nan 0.000 0.432 47 L N 3.355 124.623 121.223 0.076 0.000 2.401 47 L HA 0.893 5.233 4.340 -0.000 0.000 0.266 47 L C -1.555 175.429 176.870 0.190 0.000 0.991 47 L CA -0.438 54.489 54.840 0.146 0.000 0.818 47 L CB 2.065 44.147 42.059 0.037 0.000 1.321 47 L HN 0.525 nan 8.230 nan 0.000 0.413 48 V N 2.780 122.816 119.914 0.203 0.000 2.914 48 V HA 0.678 4.797 4.120 -0.000 0.000 0.314 48 V C -0.824 175.356 176.094 0.143 0.000 1.084 48 V CA -0.217 62.173 62.300 0.151 0.000 0.963 48 V CB 2.531 34.330 31.823 -0.041 0.000 1.025 48 V HN 0.824 nan 8.190 nan 0.000 0.432 49 S N 5.505 121.296 115.700 0.152 0.000 2.552 49 S HA 0.745 5.215 4.470 -0.000 0.000 0.314 49 S C -1.038 173.735 174.600 0.289 0.000 1.099 49 S CA -0.485 57.830 58.200 0.192 0.000 1.070 49 S CB 0.700 63.974 63.200 0.124 0.000 0.998 49 S HN 0.537 nan 8.310 nan 0.000 0.474 50 I N 3.740 124.492 120.570 0.303 0.000 2.509 50 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 50 I C 0.934 177.004 176.117 -0.079 0.000 1.020 50 I CA -0.659 60.758 61.300 0.195 0.000 1.088 50 I CB 1.962 40.092 38.000 0.217 0.000 1.267 50 I HN 0.739 nan 8.210 nan 0.000 0.430 51 G N 3.386 111.952 108.800 -0.390 0.000 2.442 51 G HA2 0.125 4.085 3.960 -0.000 0.000 0.249 51 G HA3 0.125 4.085 3.960 -0.000 0.000 0.249 51 G C 0.903 175.614 174.900 -0.315 0.000 1.263 51 G CA -0.289 44.322 45.100 -0.815 0.000 0.846 51 G HN 0.891 nan 8.290 nan 0.000 0.555 52 E N 1.268 121.310 120.200 -0.263 0.000 2.160 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 52 E C 1.380 177.941 176.600 -0.066 0.000 0.991 52 E CA 1.147 57.483 56.400 -0.106 0.000 0.810 52 E CB -0.036 29.621 29.700 -0.072 0.000 0.742 52 E HN 0.557 nan 8.360 nan 0.000 0.466 53 K N 0.557 120.912 120.400 -0.074 0.000 2.404 53 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 53 K C 0.081 176.663 176.600 -0.031 0.000 1.023 53 K CA 0.149 56.412 56.287 -0.039 0.000 1.094 53 K CB 0.789 33.273 32.500 -0.028 0.000 0.841 53 K HN 0.121 nan 8.250 nan 0.000 0.523 54 A N 2.095 124.891 122.820 -0.040 0.000 2.320 54 A HA 0.186 4.506 4.320 -0.000 0.000 0.287 54 A C -0.037 177.536 177.584 -0.018 0.000 1.181 54 A CA -0.450 51.574 52.037 -0.021 0.000 0.831 54 A CB 0.256 19.243 19.000 -0.022 0.000 1.102 54 A HN 0.143 nan 8.150 nan 0.000 0.513 58 E N 1.154 121.351 120.200 -0.005 0.000 2.110 58 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 58 E C 1.118 177.677 176.600 -0.068 0.000 0.988 58 E CA 1.220 57.610 56.400 -0.017 0.000 0.804 58 E CB -0.279 29.405 29.700 -0.026 0.000 0.745 58 E HN 0.476 nan 8.360 nan 0.000 0.458 59 K N 0.902 121.225 120.400 -0.128 0.000 2.057 59 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 59 K C 2.399 178.912 176.600 -0.145 0.000 1.049 59 K CA 1.055 57.244 56.287 -0.165 0.000 0.931 59 K CB -0.333 32.019 32.500 -0.247 0.000 0.714 59 K HN 0.316 nan 8.250 nan 0.000 0.440 60 I N 1.218 121.656 120.570 -0.219 0.000 2.353 60 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 60 I C 2.536 178.534 176.117 -0.200 0.000 1.119 60 I CA 0.890 62.005 61.300 -0.308 0.000 1.417 60 I CB -0.284 37.272 38.000 -0.740 0.000 1.078 60 I HN 0.204 nan 8.210 nan 0.000 0.421 61 Q N 0.515 120.259 119.800 -0.093 0.000 2.096 61 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 61 Q C 2.254 178.278 176.000 0.039 0.000 0.982 61 Q CA 1.716 57.570 55.803 0.085 0.000 0.850 61 Q CB -0.088 28.733 28.738 0.138 0.000 0.901 61 Q HN 0.599 nan 8.270 nan 0.000 0.422 62 Q N -0.219 119.579 119.800 -0.003 0.000 1.994 62 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 62 Q C 2.340 178.335 176.000 -0.008 0.000 0.976 62 Q CA 1.646 57.445 55.803 -0.006 0.000 0.828 62 Q CB -0.163 28.562 28.738 -0.022 0.000 0.894 62 Q HN 0.374 nan 8.270 nan 0.000 0.432 63 S N 0.423 116.108 115.700 -0.025 0.000 2.423 63 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 63 S C 0.814 175.407 174.600 -0.011 0.000 1.014 63 S CA 0.684 58.872 58.200 -0.020 0.000 0.965 63 S CB -0.009 63.174 63.200 -0.027 0.000 0.785 63 S HN 0.203 nan 8.310 nan 0.000 0.495 64 K N 0.685 121.083 120.400 -0.003 0.000 3.130 64 K HA -0.183 4.137 4.320 -0.000 0.000 0.282 64 K C -0.229 176.376 176.600 0.008 0.000 1.145 64 K CA 1.704 58.005 56.287 0.023 0.000 0.831 64 K CB -2.085 30.434 32.500 0.031 0.000 1.226 64 K HN 0.923 nan 8.250 nan 0.000 0.478 65 K N -0.692 119.703 120.400 -0.008 0.000 2.533 65 K HA 0.627 4.947 4.320 -0.000 0.000 0.272 65 K C -0.727 175.888 176.600 0.024 0.000 0.985 65 K CA -1.103 55.154 56.287 -0.049 0.000 0.876 65 K CB 2.051 34.510 32.500 -0.067 0.000 1.452 65 K HN 0.023 nan 8.250 nan 0.000 0.439 66 Y N -2.214 118.048 120.300 -0.063 0.000 2.604 66 Y HA 0.718 5.268 4.550 -0.000 0.000 0.331 66 Y C -1.909 173.962 175.900 -0.049 0.000 1.158 66 Y CA -1.145 56.910 58.100 -0.076 0.000 1.056 66 Y CB 1.069 39.467 38.460 -0.103 0.000 1.330 66 Y HN 0.876 nan 8.280 nan 0.000 0.457 67 A N 1.587 124.485 122.820 0.130 0.000 2.330 67 A HA 0.851 5.171 4.320 -0.000 0.000 0.329 67 A C -1.534 176.122 177.584 0.120 0.000 1.135 67 A CA -0.951 51.124 52.037 0.064 0.000 0.817 67 A CB 1.510 20.509 19.000 -0.002 0.000 1.269 67 A HN 0.828 nan 8.150 nan 0.000 0.469 68 V N 2.932 122.869 119.914 0.038 0.000 2.357 68 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 68 V C -0.526 175.478 176.094 -0.150 0.000 1.018 68 V CA -0.816 61.420 62.300 -0.107 0.000 0.841 68 V CB 1.252 32.903 31.823 -0.287 0.000 0.991 68 V HN 0.838 nan 8.190 nan 0.000 0.437 69 N N 5.772 124.383 118.700 -0.150 0.000 2.501 69 N HA 0.460 5.200 4.740 -0.000 0.000 0.245 69 N C -0.541 174.890 175.510 -0.131 0.000 0.974 69 N CA -0.332 52.648 53.050 -0.116 0.000 0.941 69 N CB 2.156 40.588 38.487 -0.091 0.000 1.122 69 N HN 0.550 nan 8.380 nan 0.000 0.507 70 I N 3.010 123.508 120.570 -0.120 0.000 2.471 70 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 70 I C 0.604 176.697 176.117 -0.040 0.000 1.079 70 I CA -0.234 61.015 61.300 -0.086 0.000 1.398 70 I CB 0.646 38.608 38.000 -0.063 0.000 1.403 70 I HN 0.239 nan 8.210 nan 0.000 0.530 71 L N 6.043 127.253 121.223 -0.021 0.000 2.350 71 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 71 L C 0.782 177.654 176.870 0.002 0.000 1.099 71 L CA -0.296 54.538 54.840 -0.010 0.000 0.808 71 L CB 1.397 43.455 42.059 -0.002 0.000 1.149 71 L HN 0.711 nan 8.230 nan 0.000 0.442 72 S N 1.446 117.142 115.700 -0.006 0.000 2.645 72 S HA 0.102 4.571 4.470 -0.000 0.000 0.266 72 S C 0.737 175.333 174.600 -0.006 0.000 1.258 72 S CA -0.474 57.725 58.200 -0.002 0.000 0.990 72 S CB 1.432 64.626 63.200 -0.008 0.000 0.967 72 S HN 0.733 nan 8.310 nan 0.000 0.556 73 Q N 0.033 119.835 119.800 0.003 0.000 2.217 73 Q HA -0.187 4.153 4.340 -0.000 0.000 0.209 73 Q C 0.371 176.355 176.000 -0.027 0.000 0.988 73 Q CA 1.939 57.742 55.803 -0.000 0.000 0.878 73 Q CB -0.246 28.497 28.738 0.008 0.000 0.909 73 Q HN 0.732 nan 8.270 nan 0.000 0.424 74 D N -0.474 119.909 120.400 -0.029 0.000 2.319 74 D HA -0.023 4.617 4.640 -0.000 0.000 0.230 74 D C 0.188 176.455 176.300 -0.055 0.000 1.094 74 D CA 0.545 54.522 54.000 -0.039 0.000 0.856 74 D CB 0.288 41.070 40.800 -0.030 0.000 0.915 74 D HN 0.331 nan 8.370 nan 0.000 0.517 75 Q N -0.327 119.433 119.800 -0.066 0.000 2.141 75 Q HA 0.139 4.479 4.340 -0.000 0.000 0.248 75 Q C 1.374 177.303 176.000 -0.118 0.000 0.834 75 Q CA -0.179 55.582 55.803 -0.071 0.000 1.096 75 Q CB 0.990 29.704 28.738 -0.040 0.000 1.189 75 Q HN 0.022 nan 8.270 nan 0.000 0.471 76 K N 0.567 120.853 120.400 -0.190 0.000 2.113 76 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 76 K C 1.624 178.066 176.600 -0.264 0.000 1.047 76 K CA 1.305 57.374 56.287 -0.363 0.000 0.928 76 K CB 0.144 32.403 32.500 -0.402 0.000 0.716 76 K HN 0.084 nan 8.250 nan 0.000 0.446 77 V N 1.463 121.283 119.914 -0.157 0.000 2.427 77 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 77 V C 2.182 178.217 176.094 -0.097 0.000 1.051 77 V CA 1.451 63.683 62.300 -0.114 0.000 1.048 77 V CB -0.317 31.450 31.823 -0.093 0.000 0.666 77 V HN 0.346 nan 8.190 nan 0.000 0.456 78 L N -0.337 120.847 121.223 -0.064 0.000 2.056 78 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 78 L C 1.886 178.823 176.870 0.112 0.000 1.078 78 L CA 0.972 55.826 54.840 0.023 0.000 0.749 78 L CB -0.509 41.611 42.059 0.102 0.000 0.901 78 L HN 0.395 nan 8.230 nan 0.000 0.433 82 F N 1.473 121.429 119.950 0.011 0.000 2.811 82 F HA 0.510 5.037 4.527 -0.000 0.000 0.301 82 F C 1.695 177.508 175.800 0.020 0.000 1.151 82 F CA 0.767 58.782 58.000 0.025 0.000 1.412 82 F CB 0.279 39.297 39.000 0.031 0.000 1.113 82 F HN 0.266 nan 8.300 nan 0.000 0.579 83 A N -0.500 122.399 122.820 0.132 0.000 2.348 83 A HA 0.509 4.829 4.320 -0.000 0.000 0.224 83 A C 1.848 179.466 177.584 0.056 0.000 1.227 83 A CA 0.478 52.566 52.037 0.086 0.000 0.885 83 A CB -0.762 18.276 19.000 0.063 0.000 0.933 83 A HN 0.450 nan 8.150 nan 0.000 0.506 84 G N -0.407 108.416 108.800 0.039 0.000 2.176 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 84 G C 0.437 175.346 174.900 0.014 0.000 1.024 84 G CA 0.655 45.767 45.100 0.021 0.000 0.755 84 G HN 0.574 nan 8.290 nan 0.000 0.507 85 Q N -1.142 118.665 119.800 0.010 0.000 2.282 85 Q HA 0.393 4.733 4.340 -0.000 0.000 0.206 85 Q C 0.953 176.954 176.000 0.002 0.000 0.878 85 Q CA 0.137 55.950 55.803 0.017 0.000 0.944 85 Q CB 0.566 29.329 28.738 0.041 0.000 1.100 85 Q HN 0.618 nan 8.270 nan 0.000 0.509 86 L N 0.742 121.952 121.223 -0.021 0.000 2.317 86 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 86 L C 1.108 177.960 176.870 -0.029 0.000 1.024 86 L CA -0.620 54.201 54.840 -0.032 0.000 0.810 86 L CB 1.356 43.378 42.059 -0.060 0.000 1.240 86 L HN 0.002 nan 8.230 nan 0.000 0.427 87 E N 1.624 121.812 120.200 -0.021 0.000 2.077 87 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 87 E C 0.354 176.939 176.600 -0.025 0.000 0.989 87 E CA 1.357 57.746 56.400 -0.018 0.000 0.800 87 E CB 0.203 29.895 29.700 -0.013 0.000 0.746 87 E HN 0.385 nan 8.360 nan 0.000 0.452 88 K N 1.185 121.564 120.400 -0.034 0.000 2.358 88 K HA 0.274 4.594 4.320 -0.000 0.000 0.260 88 K C -2.666 173.897 176.600 -0.063 0.000 0.956 88 K CA -2.093 54.170 56.287 -0.040 0.000 0.834 88 K CB 1.664 34.144 32.500 -0.034 0.000 1.102 88 K HN -0.249 nan 8.250 nan 0.000 0.431 89 P HA -0.064 nan 4.420 nan 0.000 0.269 89 P C -0.761 176.471 177.300 -0.114 0.000 1.209 89 P CA -0.636 62.396 63.100 -0.112 0.000 0.776 89 P CB 0.708 32.355 31.700 -0.089 0.000 0.876 90 V N -0.324 119.491 119.914 -0.164 0.000 2.904 90 V HA 0.360 4.480 4.120 -0.000 0.000 0.305 90 V C 0.033 176.054 176.094 -0.121 0.000 1.067 90 V CA -0.655 61.563 62.300 -0.137 0.000 1.044 90 V CB 1.330 33.064 31.823 -0.149 0.000 1.050 90 V HN 0.360 nan 8.190 nan 0.000 0.475 91 D N 2.943 123.292 120.400 -0.087 0.000 2.374 91 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 91 D C -0.218 176.021 176.300 -0.102 0.000 1.229 91 D CA 0.079 54.042 54.000 -0.062 0.000 0.895 91 D CB 0.460 41.236 40.800 -0.041 0.000 1.046 91 D HN 0.579 nan 8.370 nan 0.000 0.498 92 V N 4.618 124.450 119.914 -0.136 0.000 2.546 92 V HA 0.155 4.274 4.120 -0.000 0.000 0.284 92 V C 0.480 176.320 176.094 -0.424 0.000 1.050 92 V CA -0.691 61.423 62.300 -0.309 0.000 0.981 92 V CB 1.445 33.039 31.823 -0.382 0.000 0.990 92 V HN 0.440 nan 8.190 nan 0.000 0.474 93 Q N 4.371 123.948 119.800 -0.372 0.000 2.361 93 Q HA 0.403 4.743 4.340 -0.000 0.000 0.250 93 Q C -0.875 174.916 176.000 -0.348 0.000 1.023 93 Q CA 0.201 55.852 55.803 -0.253 0.000 0.915 93 Q CB 0.709 29.368 28.738 -0.131 0.000 1.238 93 Q HN 0.582 nan 8.270 nan 0.000 0.451 94 F N 1.558 121.519 119.950 0.018 0.000 2.397 94 F HA 0.266 4.793 4.527 0.000 0.000 0.331 94 F C 1.183 176.981 175.800 -0.003 0.000 1.090 94 F CA -0.553 57.451 58.000 0.006 0.000 1.065 94 F CB 1.317 40.319 39.000 0.003 0.000 1.184 94 F HN 0.456 nan 8.300 nan 0.000 0.499 95 E N -0.079 120.240 120.200 0.198 0.000 2.504 95 E HA 0.599 4.949 4.350 -0.000 0.000 0.235 95 E C -1.468 175.184 176.600 0.088 0.000 0.827 95 E CA -1.094 55.369 56.400 0.106 0.000 0.903 95 E CB 1.626 31.361 29.700 0.057 0.000 1.622 95 E HN 0.542 nan 8.360 nan 0.000 0.392 96 E N -0.200 120.027 120.200 0.046 0.000 2.293 96 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 96 E C -1.966 174.641 176.600 0.012 0.000 0.879 96 E CA -0.856 55.557 56.400 0.022 0.000 0.756 96 E CB 2.301 32.007 29.700 0.011 0.000 1.208 96 E HN 0.323 nan 8.360 nan 0.000 0.428 97 L N 1.932 123.156 121.223 0.001 0.000 2.614 97 L HA 0.453 4.793 4.340 -0.000 0.000 0.264 97 L C 0.090 176.951 176.870 -0.016 0.000 0.940 97 L CA 0.539 55.376 54.840 -0.004 0.000 0.903 97 L CB 1.766 43.824 42.059 -0.002 0.000 1.306 97 L HN 0.652 nan 8.230 nan 0.000 0.410 98 G N 3.148 111.938 108.800 -0.016 0.000 2.321 98 G HA2 0.033 3.993 3.960 -0.000 0.000 0.287 98 G HA3 0.033 3.993 3.960 -0.000 0.000 0.287 98 G C 1.110 175.993 174.900 -0.028 0.000 1.018 98 G CA 0.994 46.080 45.100 -0.023 0.000 0.855 98 G HN 2.274 nan 8.290 nan 0.000 0.507 99 G N -2.497 106.289 108.800 -0.023 0.000 2.159 99 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.256 99 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.256 99 G C 0.276 175.155 174.900 -0.035 0.000 0.977 99 G CA 0.738 45.822 45.100 -0.027 0.000 0.652 99 G HN 1.356 nan 8.290 nan 0.000 0.531 100 L N 1.676 122.878 121.223 -0.036 0.000 2.334 100 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 100 L C -1.879 174.965 176.870 -0.042 0.000 1.013 100 L CA -2.524 52.289 54.840 -0.045 0.000 0.816 100 L CB 1.990 44.023 42.059 -0.044 0.000 1.278 100 L HN -0.129 nan 8.230 nan 0.000 0.431 101 P HA 0.162 nan 4.420 nan 0.000 0.276 101 P C -1.067 176.244 177.300 0.018 0.000 1.235 101 P CA -0.132 62.919 63.100 -0.083 0.000 0.772 101 P CB 1.076 32.582 31.700 -0.324 0.000 0.871 102 V N 1.542 121.532 119.914 0.127 0.000 3.074 102 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 102 V C 0.077 176.298 176.094 0.211 0.000 1.117 102 V CA -1.376 60.999 62.300 0.126 0.000 1.014 102 V CB 1.885 33.737 31.823 0.049 0.000 1.057 102 V HN 0.261 nan 8.190 nan 0.000 0.438 103 I N 1.866 122.493 120.570 0.094 0.000 2.342 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 103 I C 0.553 176.656 176.117 -0.023 0.000 1.010 103 I CA -0.285 61.011 61.300 -0.006 0.000 1.308 103 I CB 1.185 39.151 38.000 -0.056 0.000 1.400 103 I HN 0.729 nan 8.210 nan 0.000 0.488 104 K N 5.952 126.323 120.400 -0.048 0.000 2.451 104 K HA -0.048 4.272 4.320 -0.000 0.000 0.280 104 K C -0.017 176.560 176.600 -0.039 0.000 1.020 104 K CA 0.384 56.650 56.287 -0.035 0.000 1.008 104 K CB 0.289 32.762 32.500 -0.045 0.000 0.917 104 K HN 0.638 nan 8.250 nan 0.000 0.478 105 D N 0.300 120.685 120.400 -0.025 0.000 3.077 105 D HA -0.196 4.444 4.640 -0.000 0.000 0.212 105 D C -0.337 175.950 176.300 -0.023 0.000 1.125 105 D CA 1.272 55.258 54.000 -0.023 0.000 0.970 105 D CB -1.535 39.248 40.800 -0.028 0.000 1.110 105 D HN 0.688 nan 8.370 nan 0.000 0.419 106 A N 0.191 122.997 122.820 -0.024 0.000 2.507 106 A HA 0.225 4.545 4.320 -0.000 0.000 0.235 106 A C 1.629 179.203 177.584 -0.016 0.000 1.070 106 A CA 0.346 52.369 52.037 -0.023 0.000 0.768 106 A CB 0.259 19.241 19.000 -0.029 0.000 1.011 106 A HN 0.209 nan 8.150 nan 0.000 0.502 107 L N 1.379 122.594 121.223 -0.013 0.000 2.079 107 L HA 0.190 4.530 4.340 -0.000 0.000 0.210 107 L C 0.961 177.829 176.870 -0.004 0.000 1.081 107 L CA 2.580 57.417 54.840 -0.005 0.000 0.752 107 L CB -0.856 41.204 42.059 0.002 0.000 0.896 107 L HN 1.090 nan 8.230 nan 0.000 0.433 108 A N -1.158 121.655 122.820 -0.012 0.000 2.589 108 A HA 0.696 5.016 4.320 -0.000 0.000 0.296 108 A C -1.222 176.347 177.584 -0.024 0.000 1.062 108 A CA -0.616 51.416 52.037 -0.009 0.000 0.686 108 A CB 1.029 20.031 19.000 0.004 0.000 1.282 108 A HN 0.267 nan 8.150 nan 0.000 0.404 109 Q N 0.532 120.323 119.800 -0.015 0.000 2.337 109 Q HA 0.704 5.044 4.340 -0.000 0.000 0.270 109 Q C -1.530 174.464 176.000 -0.011 0.000 1.043 109 Q CA -0.272 55.519 55.803 -0.020 0.000 0.794 109 Q CB 2.730 31.463 28.738 -0.009 0.000 1.281 109 Q HN 0.631 nan 8.270 nan 0.000 0.446 110 I N 1.447 122.008 120.570 -0.016 0.000 2.500 110 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 110 I C -0.690 175.418 176.117 -0.014 0.000 1.063 110 I CA -0.430 60.872 61.300 0.004 0.000 1.062 110 I CB 2.178 40.205 38.000 0.046 0.000 1.223 110 I HN 0.452 nan 8.210 nan 0.000 0.435 111 S N 4.476 120.156 115.700 -0.033 0.000 2.508 111 S HA 0.634 5.103 4.470 -0.000 0.000 0.284 111 S C -0.613 173.910 174.600 -0.129 0.000 1.192 111 S CA -0.540 57.615 58.200 -0.075 0.000 1.070 111 S CB 1.134 64.301 63.200 -0.056 0.000 1.004 111 S HN 0.619 nan 8.310 nan 0.000 0.493 112 C N 2.584 121.729 119.300 -0.259 0.000 2.898 112 C HA 0.583 5.042 4.460 -0.000 0.000 0.304 112 C C -0.726 174.062 174.990 -0.337 0.000 1.237 112 C CA -1.186 57.619 59.018 -0.354 0.000 1.529 112 C CB 1.713 29.058 27.740 -0.657 0.000 2.021 112 C HN 0.679 nan 8.230 nan 0.000 0.474 113 Q N 1.280 120.954 119.800 -0.211 0.000 2.293 113 Q HA 0.420 4.760 4.340 -0.000 0.000 0.261 113 Q C -0.567 175.380 176.000 -0.089 0.000 0.960 113 Q CA -0.386 55.338 55.803 -0.132 0.000 0.882 113 Q CB 1.901 30.600 28.738 -0.065 0.000 1.275 113 Q HN 0.618 nan 8.270 nan 0.000 0.445 114 V N 3.454 123.357 119.914 -0.018 0.000 2.485 114 V HA -0.020 4.100 4.120 -0.000 0.000 0.287 114 V C 1.347 177.499 176.094 0.096 0.000 1.022 114 V CA 0.323 62.693 62.300 0.116 0.000 1.067 114 V CB 0.462 32.416 31.823 0.218 0.000 0.967 114 V HN 0.731 nan 8.190 nan 0.000 0.479 115 V N 1.514 121.488 119.914 0.101 0.000 3.645 115 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 115 V C 0.529 176.669 176.094 0.076 0.000 1.356 115 V CA 0.402 62.745 62.300 0.070 0.000 1.051 115 V CB -0.470 31.381 31.823 0.046 0.000 0.828 115 V HN 0.839 nan 8.190 nan 0.000 0.441 116 N N 0.039 118.802 118.700 0.104 0.000 2.484 116 N HA 0.397 5.137 4.740 -0.000 0.000 0.269 116 N C -1.825 173.727 175.510 0.070 0.000 1.237 116 N CA -0.448 52.645 53.050 0.070 0.000 0.838 116 N CB 2.446 40.958 38.487 0.042 0.000 1.593 116 N HN 0.420 nan 8.380 nan 0.000 0.485 117 E N 2.530 122.726 120.200 -0.007 0.000 2.281 117 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 117 E C -1.915 174.588 176.600 -0.162 0.000 0.893 117 E CA -0.614 55.697 56.400 -0.148 0.000 0.798 117 E CB 1.567 31.199 29.700 -0.114 0.000 1.245 117 E HN 0.205 nan 8.360 nan 0.000 0.410 118 V N 4.562 124.355 119.914 -0.202 0.000 2.443 118 V HA 0.261 4.381 4.120 -0.000 0.000 0.293 118 V C -0.072 175.937 176.094 -0.141 0.000 1.021 118 V CA -0.814 61.410 62.300 -0.127 0.000 0.848 118 V CB 1.496 33.273 31.823 -0.077 0.000 0.998 118 V HN 0.745 nan 8.190 nan 0.000 0.424 119 Q N 2.810 122.547 119.800 -0.105 0.000 2.314 119 Q HA 0.636 4.976 4.340 -0.000 0.000 0.258 119 Q C -0.227 175.746 176.000 -0.044 0.000 0.954 119 Q CA -0.206 55.550 55.803 -0.079 0.000 0.890 119 Q CB 1.380 30.082 28.738 -0.060 0.000 1.210 119 Q HN 0.956 nan 8.270 nan 0.000 0.410 120 A N 3.799 126.609 122.820 -0.017 0.000 2.679 120 A HA 0.581 4.901 4.320 -0.000 0.000 0.288 120 A C 0.279 177.880 177.584 0.029 0.000 1.160 120 A CA 0.088 52.125 52.037 -0.000 0.000 0.763 120 A CB 0.448 19.446 19.000 -0.003 0.000 1.270 120 A HN 1.061 nan 8.150 nan 0.000 0.417 121 G N 2.170 110.979 108.800 0.014 0.000 2.651 121 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.315 121 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.315 121 G C 0.742 175.676 174.900 0.056 0.000 1.258 121 G CA 0.982 46.097 45.100 0.025 0.000 1.002 121 G HN 0.651 nan 8.290 nan 0.000 0.551 122 D N 1.141 121.607 120.400 0.110 0.000 2.354 122 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 122 D C 0.997 177.370 176.300 0.120 0.000 0.970 122 D CA 1.458 55.551 54.000 0.156 0.000 0.905 122 D CB -0.096 40.894 40.800 0.316 0.000 0.903 122 D HN 0.519 nan 8.370 nan 0.000 0.508 123 H N -2.725 116.343 119.070 -0.003 0.000 2.985 123 H HA 0.441 4.997 4.556 -0.000 0.000 0.360 123 H C -0.654 174.647 175.328 -0.045 0.000 1.221 123 H CA -0.593 55.454 56.048 -0.001 0.000 1.121 123 H CB 1.816 31.588 29.762 0.017 0.000 1.854 123 H HN -0.362 nan 8.280 nan 0.000 0.551 124 T N 2.368 116.936 114.554 0.022 0.000 2.829 124 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 124 T C -0.426 174.147 174.700 -0.212 0.000 0.999 124 T CA -0.800 61.195 62.100 -0.176 0.000 0.983 124 T CB 0.593 69.243 68.868 -0.363 0.000 0.968 124 T HN 0.222 nan 8.240 nan 0.000 0.446 125 L N 3.485 124.558 121.223 -0.250 0.000 2.264 125 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 125 L C -0.849 175.857 176.870 -0.273 0.000 1.044 125 L CA -0.638 54.117 54.840 -0.143 0.000 0.807 125 L CB 0.270 42.290 42.059 -0.065 0.000 1.192 125 L HN 0.575 nan 8.230 nan 0.000 0.425 126 F N 3.973 123.950 119.950 0.045 0.000 2.332 126 F HA 0.432 4.959 4.527 -0.000 0.000 0.368 126 F C 0.504 176.417 175.800 0.189 0.000 1.110 126 F CA -0.430 57.631 58.000 0.102 0.000 1.087 126 F CB 0.824 39.868 39.000 0.073 0.000 1.235 126 F HN 0.288 nan 8.300 nan 0.000 0.470 127 I N 2.913 123.654 120.570 0.285 0.000 2.496 127 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 127 I C 0.775 177.060 176.117 0.280 0.000 1.080 127 I CA 0.008 61.450 61.300 0.237 0.000 1.404 127 I CB 0.693 38.766 38.000 0.121 0.000 1.403 127 I HN 0.671 nan 8.210 nan 0.000 0.539 128 G N 4.546 113.493 108.800 0.244 0.000 2.617 128 G HA2 0.428 4.388 3.960 -0.000 0.000 0.306 128 G HA3 0.428 4.388 3.960 -0.000 0.000 0.306 128 G C -1.320 173.591 174.900 0.018 0.000 1.360 128 G CA -0.464 44.679 45.100 0.072 0.000 0.983 128 G HN 0.633 nan 8.290 nan 0.000 0.496 129 E N 1.466 121.650 120.200 -0.026 0.000 2.227 129 E HA 0.421 4.771 4.350 -0.000 0.000 0.282 129 E C -0.341 176.231 176.600 -0.046 0.000 1.015 129 E CA -0.567 55.822 56.400 -0.017 0.000 0.823 129 E CB 1.392 31.086 29.700 -0.010 0.000 1.081 129 E HN 0.182 nan 8.360 nan 0.000 0.396 130 V N 4.857 124.761 119.914 -0.018 0.000 2.455 130 V HA 0.050 4.170 4.120 -0.000 0.000 0.273 130 V C 1.293 177.374 176.094 -0.021 0.000 1.045 130 V CA 0.517 62.806 62.300 -0.019 0.000 0.976 130 V CB 0.946 32.781 31.823 0.021 0.000 0.993 130 V HN 0.991 nan 8.190 nan 0.000 0.475 131 T N 0.317 114.850 114.554 -0.034 0.000 3.034 131 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 131 T C 0.191 174.881 174.700 -0.016 0.000 1.040 131 T CA 0.122 62.206 62.100 -0.026 0.000 1.107 131 T CB 0.201 69.048 68.868 -0.035 0.000 0.932 131 T HN 0.627 nan 8.240 nan 0.000 0.474 132 D N -0.371 120.019 120.400 -0.016 0.000 2.753 132 D HA 0.678 5.318 4.640 -0.000 0.000 0.224 132 D C -1.495 174.804 176.300 -0.001 0.000 1.213 132 D CA -0.501 53.494 54.000 -0.008 0.000 0.833 132 D CB 2.418 43.211 40.800 -0.012 0.000 1.607 132 D HN 0.218 nan 8.370 nan 0.000 0.463 133 I N 1.221 121.795 120.570 0.005 0.000 2.619 133 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 133 I C -1.010 175.112 176.117 0.009 0.000 1.100 133 I CA -0.734 60.573 61.300 0.012 0.000 1.043 133 I CB 2.126 40.139 38.000 0.021 0.000 1.239 133 I HN 0.094 nan 8.210 nan 0.000 0.420 134 K N 5.684 126.090 120.400 0.009 0.000 2.482 134 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 134 K C -1.697 174.908 176.600 0.008 0.000 0.936 134 K CA -0.285 56.007 56.287 0.007 0.000 0.791 134 K CB 2.114 34.616 32.500 0.004 0.000 1.213 134 K HN 0.428 nan 8.250 nan 0.000 0.428 135 I N 1.976 122.551 120.570 0.010 0.000 2.689 135 I HA 0.475 4.645 4.170 -0.000 0.000 0.299 135 I C -0.097 176.025 176.117 0.008 0.000 1.059 135 I CA -0.596 60.711 61.300 0.011 0.000 1.055 135 I CB 2.425 40.435 38.000 0.017 0.000 1.243 135 I HN 0.750 nan 8.210 nan 0.000 0.425 136 T N -0.606 113.953 114.554 0.007 0.000 2.858 136 T HA 0.452 4.802 4.350 -0.000 0.000 0.285 136 T C -0.035 174.669 174.700 0.007 0.000 1.052 136 T CA -0.696 61.408 62.100 0.005 0.000 1.009 136 T CB 1.877 70.746 68.868 0.002 0.000 1.241 136 T HN 0.416 nan 8.240 nan 0.000 0.542 137 E N 0.555 120.759 120.200 0.006 0.000 2.423 137 E HA 0.179 4.529 4.350 -0.000 0.000 0.198 137 E C 0.198 176.801 176.600 0.006 0.000 1.038 137 E CA -0.154 56.250 56.400 0.007 0.000 1.011 137 E CB 0.110 29.813 29.700 0.006 0.000 1.118 137 E HN 0.601 nan 8.360 nan 0.000 0.451 138 Q N 0.592 120.395 119.800 0.005 0.000 2.492 138 Q HA 0.072 4.412 4.340 -0.000 0.000 0.238 138 Q C -0.093 175.912 176.000 0.008 0.000 1.045 138 Q CA 0.081 55.887 55.803 0.004 0.000 0.934 138 Q CB 0.688 29.427 28.738 0.001 0.000 1.276 138 Q HN 0.032 nan 8.270 nan 0.000 0.521 139 D N 2.074 122.479 120.400 0.009 0.000 2.302 139 D HA 0.222 4.862 4.640 -0.000 0.000 0.248 139 D C -2.216 174.096 176.300 0.019 0.000 1.094 139 D CA -1.331 52.678 54.000 0.014 0.000 0.897 139 D CB 0.836 41.644 40.800 0.013 0.000 1.200 139 D HN 0.256 nan 8.370 nan 0.000 0.429 140 P HA 0.161 nan 4.420 nan 0.000 0.282 140 P C -0.318 177.018 177.300 0.060 0.000 1.249 140 P CA -0.793 62.331 63.100 0.040 0.000 0.806 140 P CB 1.009 32.736 31.700 0.045 0.000 0.984 141 L N 3.701 124.965 121.223 0.068 0.000 2.477 141 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 141 L C -0.359 176.622 176.870 0.186 0.000 1.157 141 L CA 0.387 55.296 54.840 0.114 0.000 0.889 141 L CB -0.783 41.326 42.059 0.083 0.000 1.158 141 L HN 0.241 nan 8.230 nan 0.000 0.473 142 L N 5.024 126.397 121.223 0.251 0.000 2.334 142 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 142 L C -0.959 176.187 176.870 0.460 0.000 1.018 142 L CA -0.709 54.300 54.840 0.282 0.000 0.811 142 L CB 1.632 43.807 42.059 0.194 0.000 1.271 142 L HN 0.474 nan 8.230 nan 0.000 0.443 143 F N 2.321 122.389 119.950 0.197 0.000 2.539 143 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 143 F C -1.270 174.650 175.800 0.199 0.000 1.135 143 F CA -0.861 57.229 58.000 0.151 0.000 0.915 143 F CB 1.629 40.662 39.000 0.056 0.000 1.176 143 F HN 0.230 nan 8.300 nan 0.000 0.440 144 F N 3.954 123.647 119.950 -0.429 0.000 2.639 144 F HA 0.374 4.901 4.527 -0.000 0.000 0.320 144 F C 0.117 175.697 175.800 -0.367 0.000 1.128 144 F CA -0.650 57.152 58.000 -0.329 0.000 1.037 144 F CB 1.747 40.566 39.000 -0.301 0.000 1.288 144 F HN 0.384 nan 8.300 nan 0.000 0.463 145 S N 3.839 118.810 115.700 -1.214 0.000 3.549 145 S HA -0.063 4.407 4.470 -0.000 0.000 0.366 145 S C 1.135 175.385 174.600 -0.583 0.000 1.012 145 S CA 1.733 59.398 58.200 -0.892 0.000 1.141 145 S CB -1.706 60.955 63.200 -0.898 0.000 0.910 145 S HN 2.405 nan 8.310 nan 0.000 0.471 146 G N -0.466 107.892 108.800 -0.736 0.000 2.162 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 146 G C -0.124 174.410 174.900 -0.609 0.000 0.976 146 G CA 0.961 45.698 45.100 -0.605 0.000 0.655 146 G HN 0.660 nan 8.290 nan 0.000 0.533 147 K N -0.930 119.041 120.400 -0.714 0.000 2.395 147 K HA 0.577 4.897 4.320 -0.000 0.000 0.247 147 K C -0.807 175.604 176.600 -0.314 0.000 0.973 147 K CA -1.012 55.041 56.287 -0.389 0.000 0.828 147 K CB 1.410 33.769 32.500 -0.235 0.000 1.272 147 K HN 0.040 nan 8.250 nan 0.000 0.439 148 Y N 1.405 121.732 120.300 0.045 0.000 2.319 148 Y HA 0.188 4.738 4.550 -0.000 0.000 0.328 148 Y C 0.817 176.645 175.900 -0.119 0.000 1.133 148 Y CA 0.307 58.483 58.100 0.126 0.000 1.265 148 Y CB 0.610 39.146 38.460 0.126 0.000 1.218 148 Y HN 0.378 nan 8.280 nan 0.000 0.508 149 H N 0.847 120.082 119.070 0.275 0.000 2.943 149 H HA 0.467 5.023 4.556 -0.000 0.000 0.323 149 H C -1.074 174.325 175.328 0.119 0.000 1.296 149 H CA -0.977 55.161 56.048 0.151 0.000 1.155 149 H CB 2.250 32.076 29.762 0.106 0.000 1.882 149 H HN 0.578 nan 8.280 nan 0.000 0.553 150 Q N 0.585 120.517 119.800 0.220 0.000 2.456 150 Q HA 0.411 4.751 4.340 -0.000 0.000 0.283 150 Q C -0.679 175.366 176.000 0.075 0.000 1.084 150 Q CA -0.945 54.929 55.803 0.118 0.000 0.801 150 Q CB 3.241 32.027 28.738 0.080 0.000 1.434 150 Q HN 0.323 nan 8.270 nan 0.000 0.419 151 L N 1.402 122.648 121.223 0.039 0.000 2.426 151 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 151 L C 0.299 177.172 176.870 0.005 0.000 1.169 151 L CA -0.383 54.461 54.840 0.006 0.000 0.836 151 L CB 0.585 42.644 42.059 0.000 0.000 1.112 151 L HN 0.691 nan 8.230 nan 0.000 0.465 152 A N 4.168 126.981 122.820 -0.012 0.000 2.546 152 A HA 0.166 4.486 4.320 -0.000 0.000 0.243 152 A C 0.032 177.612 177.584 -0.007 0.000 1.063 152 A CA 0.114 52.146 52.037 -0.009 0.000 0.757 152 A CB 0.162 19.149 19.000 -0.022 0.000 0.991 152 A HN 0.813 nan 8.150 nan 0.000 0.503 153 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 153 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481