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 1rz0_1_B 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 0.000 176.342 176.300 0.071 0.000 2.045 2 D CA 0.000 54.023 54.000 0.037 0.000 0.868 2 D CB 0.000 40.819 40.800 0.032 0.000 0.688 3 D N -0.155 120.282 120.400 0.063 0.000 2.149 3 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 3 D C 1.733 178.120 176.300 0.144 0.000 0.990 3 D CA 1.042 55.106 54.000 0.106 0.000 0.839 3 D CB -0.009 40.833 40.800 0.070 0.000 0.948 3 D HN 0.303 nan 8.370 nan 0.000 0.460 4 R N 0.004 120.556 120.500 0.087 0.000 2.081 4 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 4 R C 2.211 178.546 176.300 0.059 0.000 1.131 4 R CA 0.837 56.974 56.100 0.063 0.000 0.960 4 R CB -0.396 29.926 30.300 0.037 0.000 0.856 4 R HN 0.133 nan 8.270 nan 0.000 0.436 5 L N 0.199 121.465 121.223 0.071 0.000 2.046 5 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 5 L C 1.956 178.875 176.870 0.082 0.000 1.077 5 L CA 1.641 56.517 54.840 0.060 0.000 0.747 5 L CB -0.715 41.381 42.059 0.062 0.000 0.896 5 L HN 0.214 nan 8.230 nan 0.000 0.432 6 F N 0.463 120.410 119.950 -0.005 0.000 2.069 6 F HA -0.236 4.291 4.527 0.000 0.000 0.298 6 F C 2.613 178.410 175.800 -0.004 0.000 1.113 6 F CA 1.878 59.874 58.000 -0.005 0.000 1.214 6 F CB -0.326 38.672 39.000 -0.004 0.000 0.978 6 F HN -0.006 nan 8.300 nan 0.000 0.474 7 R N 0.093 120.585 120.500 -0.013 0.000 2.081 7 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 7 R C 1.999 178.213 176.300 -0.143 0.000 1.131 7 R CA 1.418 57.458 56.100 -0.100 0.000 0.960 7 R CB -0.595 29.727 30.300 0.038 0.000 0.856 7 R HN 0.334 nan 8.270 nan 0.000 0.436 8 N N 0.810 119.452 118.700 -0.097 0.000 2.069 8 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 8 N C 0.841 176.260 175.510 -0.151 0.000 1.031 8 N CA 1.198 54.179 53.050 -0.115 0.000 0.852 8 N CB -0.487 37.956 38.487 -0.073 0.000 1.018 8 N HN 0.182 nan 8.380 nan 0.000 0.423 12 K N 0.376 120.685 120.400 -0.152 0.000 2.486 12 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 12 K C -0.086 176.688 176.600 0.290 0.000 1.033 12 K CA -0.376 55.904 56.287 -0.011 0.000 1.004 12 K CB -0.103 32.415 32.500 0.031 0.000 0.798 12 K HN 0.341 nan 8.250 nan 0.000 0.495 13 F N 1.948 121.942 119.950 0.073 0.000 2.375 13 F HA 0.347 4.874 4.527 -0.000 0.000 0.362 13 F C 0.101 176.016 175.800 0.192 0.000 1.129 13 F CA -1.537 56.533 58.000 0.115 0.000 1.154 13 F CB 0.305 39.329 39.000 0.041 0.000 1.205 13 F HN -0.066 nan 8.300 nan 0.000 0.513 14 A N 4.458 127.184 122.820 -0.155 0.000 2.462 14 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 14 A C 0.224 177.612 177.584 -0.326 0.000 1.076 14 A CA 0.498 52.479 52.037 -0.094 0.000 0.773 14 A CB -0.125 18.752 19.000 -0.205 0.000 1.010 14 A HN 0.849 nan 8.150 nan 0.000 0.493 15 T N -0.319 114.222 114.554 -0.021 0.000 2.865 15 T HA 0.729 5.079 4.350 -0.000 0.000 0.294 15 T C 0.505 175.275 174.700 0.116 0.000 1.119 15 T CA -0.141 61.975 62.100 0.027 0.000 1.007 15 T CB 1.149 70.116 68.868 0.165 0.000 1.225 15 T HN 1.305 nan 8.240 nan 0.000 0.515 16 G N -0.360 108.512 108.800 0.121 0.000 2.583 16 G HA2 0.522 4.482 3.960 -0.000 0.000 0.275 16 G HA3 0.522 4.482 3.960 -0.000 0.000 0.275 16 G C -0.911 174.085 174.900 0.160 0.000 1.342 16 G CA -0.567 44.616 45.100 0.139 0.000 1.030 16 G HN 0.926 nan 8.290 nan 0.000 0.520 17 V N -0.286 119.703 119.914 0.126 0.000 2.709 17 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 17 V C 0.274 176.385 176.094 0.028 0.000 1.062 17 V CA -0.296 62.062 62.300 0.097 0.000 0.901 17 V CB 1.620 33.534 31.823 0.152 0.000 1.003 17 V HN 1.208 nan 8.190 nan 0.000 0.425 18 T N 1.289 115.836 114.554 -0.012 0.000 2.930 18 T HA 0.830 5.180 4.350 -0.000 0.000 0.290 18 T C -0.973 173.681 174.700 -0.077 0.000 1.052 18 T CA -0.749 61.300 62.100 -0.084 0.000 1.017 18 T CB 2.012 70.762 68.868 -0.197 0.000 1.137 18 T HN 0.365 nan 8.240 nan 0.000 0.511 19 V N 2.757 122.592 119.914 -0.132 0.000 2.448 19 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 19 V C -0.321 175.656 176.094 -0.195 0.000 1.025 19 V CA -1.056 61.122 62.300 -0.203 0.000 0.859 19 V CB 1.345 32.928 31.823 -0.399 0.000 0.988 19 V HN 0.784 nan 8.190 nan 0.000 0.431 20 I N 4.763 125.238 120.570 -0.159 0.000 2.395 20 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 20 I C 0.675 176.716 176.117 -0.126 0.000 1.023 20 I CA 0.248 61.477 61.300 -0.119 0.000 1.350 20 I CB 1.264 39.177 38.000 -0.145 0.000 1.409 20 I HN 0.781 nan 8.210 nan 0.000 0.507 21 T N 1.748 116.260 114.554 -0.069 0.000 2.908 21 T HA 0.756 5.106 4.350 -0.000 0.000 0.290 21 T C -0.188 174.503 174.700 -0.014 0.000 1.034 21 T CA -0.721 61.337 62.100 -0.069 0.000 1.010 21 T CB 2.699 71.521 68.868 -0.076 0.000 1.068 21 T HN 0.639 nan 8.240 nan 0.000 0.481 22 T N -0.146 114.394 114.554 -0.024 0.000 2.762 22 T HA 0.512 4.862 4.350 -0.000 0.000 0.301 22 T C -2.108 172.580 174.700 -0.020 0.000 1.299 22 T CA -0.669 61.425 62.100 -0.009 0.000 1.005 22 T CB 2.060 70.931 68.868 0.005 0.000 1.377 22 T HN 0.877 nan 8.240 nan 0.000 0.504 23 E N 1.845 122.037 120.200 -0.014 0.000 2.234 23 E HA 0.563 4.913 4.350 -0.000 0.000 0.266 23 E C -1.931 174.685 176.600 0.027 0.000 0.877 23 E CA -0.743 55.647 56.400 -0.016 0.000 0.758 23 E CB 1.660 31.323 29.700 -0.061 0.000 1.170 23 E HN 0.375 nan 8.360 nan 0.000 0.415 24 L N 5.265 126.533 121.223 0.075 0.000 2.415 24 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 24 L C -0.836 176.063 176.870 0.049 0.000 0.984 24 L CA -0.310 54.565 54.840 0.058 0.000 0.853 24 L CB 0.813 42.907 42.059 0.058 0.000 1.215 24 L HN 0.647 nan 8.230 nan 0.000 0.419 25 N N 4.452 123.162 118.700 0.018 0.000 2.667 25 N HA -0.239 4.501 4.740 -0.000 0.000 0.263 25 N C 1.058 176.569 175.510 0.002 0.000 1.038 25 N CA 1.186 54.242 53.050 0.010 0.000 0.749 25 N CB -0.707 37.789 38.487 0.014 0.000 0.892 25 N HN 1.170 nan 8.380 nan 0.000 0.546 26 G N -1.209 107.582 108.800 -0.015 0.000 2.498 26 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.229 26 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.229 26 G C 0.244 175.104 174.900 -0.067 0.000 1.156 26 G CA 0.725 45.805 45.100 -0.034 0.000 0.680 26 G HN 1.253 nan 8.290 nan 0.000 0.512 27 A N 0.766 123.551 122.820 -0.059 0.000 2.409 27 A HA 0.649 4.969 4.320 -0.000 0.000 0.262 27 A C 0.448 177.873 177.584 -0.264 0.000 1.113 27 A CA 0.360 52.302 52.037 -0.158 0.000 0.790 27 A CB 0.948 19.879 19.000 -0.115 0.000 1.046 27 A HN 1.206 nan 8.150 nan 0.000 0.496 28 V N 5.217 124.891 119.914 -0.399 0.000 2.461 28 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 28 V C 0.090 175.855 176.094 -0.547 0.000 1.047 28 V CA -0.167 61.855 62.300 -0.465 0.000 0.955 28 V CB 0.487 31.847 31.823 -0.772 0.000 0.988 28 V HN 0.886 nan 8.190 nan 0.000 0.471 29 H N 2.799 121.799 119.070 -0.117 0.000 2.524 29 H HA 0.703 5.259 4.556 0.000 0.000 0.353 29 H C 0.235 175.557 175.328 -0.009 0.000 1.136 29 H CA -0.149 55.891 56.048 -0.014 0.000 1.193 29 H CB 2.483 32.235 29.762 -0.017 0.000 1.558 29 H HN 0.810 nan 8.280 nan 0.000 0.515 33 A N 2.703 125.525 122.820 0.004 0.000 2.459 33 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 33 A C 0.417 178.027 177.584 0.044 0.000 1.039 33 A CA -0.767 51.286 52.037 0.026 0.000 0.698 33 A CB 1.047 20.070 19.000 0.038 0.000 1.261 33 A HN 0.776 nan 8.150 nan 0.000 0.405 34 N N 1.323 120.060 118.700 0.063 0.000 2.220 34 N HA 0.119 4.859 4.740 -0.000 0.000 0.195 34 N C 0.519 176.147 175.510 0.197 0.000 1.123 34 N CA 0.669 53.796 53.050 0.128 0.000 0.874 34 N CB 0.511 39.063 38.487 0.108 0.000 0.995 34 N HN 0.710 nan 8.380 nan 0.000 0.498 35 A N 0.927 123.844 122.820 0.161 0.000 3.026 35 A HA 0.405 4.725 4.320 -0.000 0.000 0.272 35 A C -0.772 176.939 177.584 0.211 0.000 1.782 35 A CA -0.438 51.688 52.037 0.148 0.000 1.451 35 A CB -1.375 17.674 19.000 0.082 0.000 1.081 35 A HN 0.455 nan 8.150 nan 0.000 0.611 39 V N 2.619 122.490 119.914 -0.073 0.000 2.854 39 V HA 0.529 4.649 4.120 -0.000 0.000 0.236 39 V C 0.835 176.919 176.094 -0.017 0.000 1.157 39 V CA 0.930 63.204 62.300 -0.043 0.000 1.187 39 V CB 0.885 32.693 31.823 -0.024 0.000 0.949 39 V HN 0.804 nan 8.190 nan 0.000 0.488 40 S N -1.377 114.322 115.700 -0.002 0.000 2.541 40 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 40 S C -0.201 174.405 174.600 0.011 0.000 1.133 40 S CA -0.446 57.757 58.200 0.004 0.000 0.876 40 S CB 2.030 65.234 63.200 0.007 0.000 1.105 40 S HN 0.123 nan 8.310 nan 0.000 0.470 41 L N 3.575 124.804 121.223 0.010 0.000 2.145 41 L HA 0.548 4.888 4.340 -0.000 0.000 0.201 41 L C -0.044 176.834 176.870 0.012 0.000 1.075 41 L CA 1.336 56.184 54.840 0.013 0.000 0.773 41 L CB -0.146 41.921 42.059 0.012 0.000 0.936 41 L HN 0.661 nan 8.230 nan 0.000 0.451 42 N N 1.421 120.127 118.700 0.009 0.000 2.524 42 N HA 0.373 5.113 4.740 -0.000 0.000 0.261 42 N C -2.430 173.085 175.510 0.008 0.000 0.998 42 N CA -0.958 52.097 53.050 0.008 0.000 0.915 42 N CB 1.173 39.664 38.487 0.007 0.000 1.187 42 N HN 0.205 nan 8.380 nan 0.000 0.507 43 P HA 0.243 nan 4.420 nan 0.000 0.277 43 P C -0.537 176.771 177.300 0.013 0.000 1.271 43 P CA -0.402 62.704 63.100 0.010 0.000 0.795 43 P CB 1.480 33.185 31.700 0.009 0.000 1.101 44 K N 0.712 121.120 120.400 0.014 0.000 2.278 44 K HA 0.342 4.662 4.320 -0.000 0.000 0.289 44 K C -0.259 176.357 176.600 0.026 0.000 1.080 44 K CA 0.015 56.314 56.287 0.021 0.000 0.934 44 K CB -0.362 32.151 32.500 0.021 0.000 1.093 44 K HN 0.323 nan 8.250 nan 0.000 0.459 45 L N 2.438 123.679 121.223 0.030 0.000 2.341 45 L HA 0.662 5.002 4.340 -0.000 0.000 0.267 45 L C -0.497 176.404 176.870 0.051 0.000 1.009 45 L CA -1.242 53.622 54.840 0.040 0.000 0.819 45 L CB 1.881 43.960 42.059 0.033 0.000 1.323 45 L HN 0.205 nan 8.230 nan 0.000 0.425 46 V N 2.246 122.214 119.914 0.090 0.000 3.159 46 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 46 V C -1.241 174.951 176.094 0.163 0.000 1.190 46 V CA -0.632 61.734 62.300 0.109 0.000 1.037 46 V CB 3.184 35.173 31.823 0.277 0.000 1.060 46 V HN 0.612 nan 8.190 nan 0.000 0.437 47 L N 2.678 123.959 121.223 0.096 0.000 2.445 47 L HA 0.906 5.246 4.340 -0.000 0.000 0.262 47 L C -1.964 175.016 176.870 0.185 0.000 0.974 47 L CA -0.452 54.483 54.840 0.158 0.000 0.822 47 L CB 2.112 44.198 42.059 0.045 0.000 1.339 47 L HN 0.533 nan 8.230 nan 0.000 0.409 48 V N 2.762 122.797 119.914 0.202 0.000 2.823 48 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 48 V C -0.743 175.441 176.094 0.150 0.000 1.072 48 V CA -0.154 62.234 62.300 0.146 0.000 0.937 48 V CB 2.474 34.274 31.823 -0.039 0.000 1.013 48 V HN 0.867 nan 8.190 nan 0.000 0.430 49 S N 6.000 121.792 115.700 0.153 0.000 2.498 49 S HA 0.735 5.205 4.470 -0.000 0.000 0.317 49 S C -0.978 173.807 174.600 0.309 0.000 1.090 49 S CA -0.482 57.833 58.200 0.192 0.000 1.089 49 S CB 0.664 63.924 63.200 0.100 0.000 0.997 49 S HN 0.549 nan 8.310 nan 0.000 0.470 50 I N 4.071 124.843 120.570 0.337 0.000 2.406 50 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 50 I C 0.993 177.079 176.117 -0.051 0.000 0.999 50 I CA -0.537 60.899 61.300 0.226 0.000 1.124 50 I CB 1.799 39.937 38.000 0.230 0.000 1.289 50 I HN 0.757 nan 8.210 nan 0.000 0.441 51 G N 3.829 112.375 108.800 -0.424 0.000 2.484 51 G HA2 0.045 4.005 3.960 -0.000 0.000 0.235 51 G HA3 0.045 4.005 3.960 -0.000 0.000 0.235 51 G C 0.928 175.627 174.900 -0.335 0.000 1.282 51 G CA -0.251 44.311 45.100 -0.897 0.000 0.857 51 G HN 0.894 nan 8.290 nan 0.000 0.571 52 E N 1.001 121.036 120.200 -0.275 0.000 2.265 52 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 52 E C 1.515 178.072 176.600 -0.070 0.000 0.996 52 E CA 1.091 57.424 56.400 -0.111 0.000 0.832 52 E CB 0.011 29.666 29.700 -0.075 0.000 0.756 52 E HN 0.481 nan 8.360 nan 0.000 0.491 53 K N 0.507 120.859 120.400 -0.081 0.000 2.374 53 K HA 0.253 4.573 4.320 -0.000 0.000 0.196 53 K C 0.088 176.667 176.600 -0.034 0.000 1.023 53 K CA 0.301 56.562 56.287 -0.044 0.000 1.103 53 K CB 0.933 33.413 32.500 -0.033 0.000 0.848 53 K HN 0.179 nan 8.250 nan 0.000 0.528 54 A N 1.577 124.370 122.820 -0.045 0.000 2.409 54 A HA 0.184 4.504 4.320 -0.000 0.000 0.262 54 A C -0.158 177.414 177.584 -0.021 0.000 1.113 54 A CA -0.260 51.763 52.037 -0.023 0.000 0.790 54 A CB 0.230 19.217 19.000 -0.022 0.000 1.046 54 A HN 0.167 nan 8.150 nan 0.000 0.496 58 E N 1.187 121.387 120.200 -0.001 0.000 2.153 58 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 58 E C 1.105 177.667 176.600 -0.063 0.000 0.988 58 E CA 1.138 57.532 56.400 -0.010 0.000 0.811 58 E CB -0.234 29.455 29.700 -0.019 0.000 0.746 58 E HN 0.475 nan 8.360 nan 0.000 0.466 59 K N 0.950 121.275 120.400 -0.124 0.000 2.032 59 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 59 K C 2.398 178.915 176.600 -0.139 0.000 1.048 59 K CA 1.233 57.425 56.287 -0.159 0.000 0.927 59 K CB -0.401 31.959 32.500 -0.232 0.000 0.712 59 K HN 0.312 nan 8.250 nan 0.000 0.441 60 I N 1.179 121.616 120.570 -0.222 0.000 2.353 60 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 60 I C 2.558 178.572 176.117 -0.171 0.000 1.119 60 I CA 0.859 61.975 61.300 -0.307 0.000 1.417 60 I CB -0.233 37.307 38.000 -0.768 0.000 1.078 60 I HN 0.211 nan 8.210 nan 0.000 0.421 61 Q N 0.379 120.143 119.800 -0.061 0.000 2.135 61 Q HA -0.279 4.060 4.340 -0.000 0.000 0.204 61 Q C 2.213 178.244 176.000 0.053 0.000 0.981 61 Q CA 1.704 57.573 55.803 0.110 0.000 0.856 61 Q CB -0.036 28.792 28.738 0.150 0.000 0.902 61 Q HN 0.591 nan 8.270 nan 0.000 0.425 62 Q N -0.581 119.222 119.800 0.006 0.000 2.033 62 Q HA -0.094 4.246 4.340 -0.000 0.000 0.196 62 Q C 2.303 178.303 176.000 -0.000 0.000 0.970 62 Q CA 1.520 57.324 55.803 0.002 0.000 0.828 62 Q CB 0.037 28.765 28.738 -0.015 0.000 0.895 62 Q HN 0.360 nan 8.270 nan 0.000 0.440 63 S N 0.409 116.099 115.700 -0.016 0.000 2.428 63 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 63 S C 0.740 175.340 174.600 0.000 0.000 1.014 63 S CA 0.491 58.684 58.200 -0.011 0.000 0.957 63 S CB 0.030 63.219 63.200 -0.018 0.000 0.784 63 S HN 0.190 nan 8.310 nan 0.000 0.499 64 K N 1.027 121.433 120.400 0.011 0.000 3.088 64 K HA -0.172 4.148 4.320 -0.000 0.000 0.273 64 K C -0.387 176.227 176.600 0.022 0.000 1.111 64 K CA 1.488 57.799 56.287 0.040 0.000 0.803 64 K CB -2.016 30.510 32.500 0.044 0.000 1.226 64 K HN 0.916 nan 8.250 nan 0.000 0.485 65 K N -0.754 119.652 120.400 0.011 0.000 2.568 65 K HA 0.561 4.880 4.320 -0.000 0.000 0.273 65 K C -0.948 175.679 176.600 0.046 0.000 0.951 65 K CA -1.074 55.193 56.287 -0.034 0.000 0.854 65 K CB 1.922 34.389 32.500 -0.055 0.000 1.424 65 K HN 0.042 nan 8.250 nan 0.000 0.427 66 Y N -1.922 118.345 120.300 -0.054 0.000 2.641 66 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 66 Y C -1.959 173.917 175.900 -0.040 0.000 1.174 66 Y CA -1.107 56.953 58.100 -0.066 0.000 1.057 66 Y CB 1.200 39.603 38.460 -0.094 0.000 1.322 66 Y HN 0.863 nan 8.280 nan 0.000 0.457 67 A N 1.590 124.501 122.820 0.151 0.000 2.355 67 A HA 0.809 5.129 4.320 -0.000 0.000 0.324 67 A C -1.543 176.125 177.584 0.139 0.000 1.117 67 A CA -0.936 51.149 52.037 0.080 0.000 0.785 67 A CB 1.415 20.422 19.000 0.011 0.000 1.254 67 A HN 0.792 nan 8.150 nan 0.000 0.453 68 V N 3.304 123.258 119.914 0.066 0.000 2.370 68 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 68 V C -0.376 175.636 176.094 -0.137 0.000 1.023 68 V CA -0.802 61.446 62.300 -0.087 0.000 0.857 68 V CB 1.163 32.824 31.823 -0.270 0.000 0.985 68 V HN 0.837 nan 8.190 nan 0.000 0.443 69 N N 5.787 124.402 118.700 -0.141 0.000 2.501 69 N HA 0.447 5.187 4.740 -0.000 0.000 0.245 69 N C -0.547 174.884 175.510 -0.131 0.000 0.974 69 N CA -0.326 52.654 53.050 -0.116 0.000 0.941 69 N CB 2.057 40.484 38.487 -0.100 0.000 1.122 69 N HN 0.555 nan 8.380 nan 0.000 0.507 70 I N 2.827 123.323 120.570 -0.123 0.000 2.471 70 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 70 I C 0.574 176.665 176.117 -0.044 0.000 1.079 70 I CA -0.259 60.985 61.300 -0.093 0.000 1.398 70 I CB 0.682 38.637 38.000 -0.075 0.000 1.403 70 I HN 0.236 nan 8.210 nan 0.000 0.530 71 L N 6.162 127.372 121.223 -0.021 0.000 2.305 71 L HA 0.244 4.584 4.340 -0.000 0.000 0.281 71 L C 0.830 177.707 176.870 0.010 0.000 1.085 71 L CA -0.282 54.556 54.840 -0.005 0.000 0.813 71 L CB 1.356 43.421 42.059 0.011 0.000 1.157 71 L HN 0.721 nan 8.230 nan 0.000 0.436 72 S N 1.873 117.574 115.700 0.001 0.000 2.600 72 S HA 0.019 4.489 4.470 -0.000 0.000 0.265 72 S C 0.825 175.430 174.600 0.009 0.000 1.325 72 S CA -0.313 57.891 58.200 0.006 0.000 1.002 72 S CB 1.211 64.409 63.200 -0.003 0.000 0.921 72 S HN 0.763 nan 8.310 nan 0.000 0.554 73 Q N 0.001 119.811 119.800 0.016 0.000 2.268 73 Q HA -0.189 4.151 4.340 -0.000 0.000 0.210 73 Q C 0.300 176.294 176.000 -0.011 0.000 0.988 73 Q CA 1.868 57.680 55.803 0.015 0.000 0.883 73 Q CB -0.208 28.541 28.738 0.018 0.000 0.911 73 Q HN 0.750 nan 8.270 nan 0.000 0.430 74 D N -0.478 119.911 120.400 -0.017 0.000 2.328 74 D HA -0.006 4.634 4.640 -0.000 0.000 0.221 74 D C 0.137 176.410 176.300 -0.044 0.000 1.072 74 D CA 0.474 54.456 54.000 -0.030 0.000 0.850 74 D CB 0.363 41.149 40.800 -0.024 0.000 0.922 74 D HN 0.328 nan 8.370 nan 0.000 0.516 75 Q N -0.231 119.539 119.800 -0.050 0.000 2.141 75 Q HA 0.141 4.481 4.340 -0.000 0.000 0.248 75 Q C 1.390 177.334 176.000 -0.094 0.000 0.834 75 Q CA -0.161 55.610 55.803 -0.053 0.000 1.096 75 Q CB 1.004 29.726 28.738 -0.027 0.000 1.189 75 Q HN 0.028 nan 8.270 nan 0.000 0.471 76 K N 0.461 120.761 120.400 -0.165 0.000 2.097 76 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 76 K C 1.620 178.060 176.600 -0.266 0.000 1.049 76 K CA 1.181 57.261 56.287 -0.345 0.000 0.933 76 K CB 0.174 32.428 32.500 -0.411 0.000 0.717 76 K HN 0.082 nan 8.250 nan 0.000 0.442 77 V N 1.633 121.454 119.914 -0.155 0.000 2.407 77 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 77 V C 2.210 178.258 176.094 -0.075 0.000 1.055 77 V CA 1.515 63.749 62.300 -0.109 0.000 1.049 77 V CB -0.350 31.421 31.823 -0.087 0.000 0.662 77 V HN 0.341 nan 8.190 nan 0.000 0.455 78 L N -0.336 120.868 121.223 -0.032 0.000 2.046 78 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 78 L C 1.892 178.861 176.870 0.166 0.000 1.077 78 L CA 0.985 55.875 54.840 0.082 0.000 0.747 78 L CB -0.555 41.591 42.059 0.146 0.000 0.896 78 L HN 0.370 nan 8.230 nan 0.000 0.432 82 F N 1.552 121.512 119.950 0.016 0.000 2.802 82 F HA 0.457 4.984 4.527 -0.000 0.000 0.300 82 F C 1.780 177.594 175.800 0.023 0.000 1.168 82 F CA 0.868 58.885 58.000 0.029 0.000 1.433 82 F CB 0.172 39.193 39.000 0.034 0.000 1.115 82 F HN 0.279 nan 8.300 nan 0.000 0.582 83 A N -0.479 122.423 122.820 0.137 0.000 2.348 83 A HA 0.495 4.814 4.320 -0.000 0.000 0.224 83 A C 1.935 179.552 177.584 0.056 0.000 1.227 83 A CA 0.516 52.606 52.037 0.088 0.000 0.885 83 A CB -0.806 18.235 19.000 0.069 0.000 0.933 83 A HN 0.454 nan 8.150 nan 0.000 0.506 84 G N -0.665 108.156 108.800 0.035 0.000 2.179 84 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 84 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 84 G C 0.524 175.433 174.900 0.014 0.000 1.010 84 G CA 0.815 45.925 45.100 0.017 0.000 0.736 84 G HN 0.546 nan 8.290 nan 0.000 0.513 85 Q N -1.096 118.713 119.800 0.016 0.000 2.282 85 Q HA 0.441 4.781 4.340 -0.000 0.000 0.206 85 Q C 1.047 177.054 176.000 0.011 0.000 0.878 85 Q CA 0.103 55.921 55.803 0.025 0.000 0.944 85 Q CB 0.357 29.127 28.738 0.054 0.000 1.100 85 Q HN 0.652 nan 8.270 nan 0.000 0.509 86 L N 0.591 121.807 121.223 -0.012 0.000 2.309 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 86 L C 1.005 177.860 176.870 -0.024 0.000 1.036 86 L CA -0.643 54.183 54.840 -0.023 0.000 0.806 86 L CB 1.250 43.280 42.059 -0.049 0.000 1.220 86 L HN 0.015 nan 8.230 nan 0.000 0.429 87 E N 1.337 121.526 120.200 -0.017 0.000 2.204 87 E HA -0.111 4.238 4.350 -0.000 0.000 0.194 87 E C 0.258 176.843 176.600 -0.024 0.000 0.989 87 E CA 0.994 57.385 56.400 -0.016 0.000 0.824 87 E CB 0.170 29.864 29.700 -0.010 0.000 0.756 87 E HN 0.354 nan 8.360 nan 0.000 0.477 88 K N 1.366 121.746 120.400 -0.033 0.000 2.394 88 K HA 0.289 4.609 4.320 -0.000 0.000 0.260 88 K C -2.688 173.876 176.600 -0.060 0.000 0.967 88 K CA -2.030 54.234 56.287 -0.039 0.000 0.855 88 K CB 1.622 34.102 32.500 -0.033 0.000 1.101 88 K HN -0.284 nan 8.250 nan 0.000 0.433 89 P HA -0.066 nan 4.420 nan 0.000 0.270 89 P C -1.087 176.151 177.300 -0.103 0.000 1.227 89 P CA -0.642 62.399 63.100 -0.098 0.000 0.788 89 P CB 0.584 32.239 31.700 -0.075 0.000 0.926 90 V N -1.876 117.952 119.914 -0.144 0.000 2.864 90 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 90 V C -0.697 175.332 176.094 -0.108 0.000 1.073 90 V CA -1.012 61.215 62.300 -0.121 0.000 0.956 90 V CB 2.063 33.807 31.823 -0.132 0.000 1.023 90 V HN 0.340 nan 8.190 nan 0.000 0.435 91 D N 2.768 123.122 120.400 -0.076 0.000 2.365 91 D HA 0.418 5.058 4.640 -0.000 0.000 0.237 91 D C -0.311 175.936 176.300 -0.089 0.000 1.190 91 D CA 0.132 54.100 54.000 -0.052 0.000 0.867 91 D CB 1.009 41.789 40.800 -0.033 0.000 1.050 91 D HN 0.597 nan 8.370 nan 0.000 0.491 92 V N 4.756 124.599 119.914 -0.119 0.000 2.509 92 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 92 V C 0.327 176.160 176.094 -0.435 0.000 1.047 92 V CA -0.793 61.322 62.300 -0.308 0.000 0.952 92 V CB 1.556 33.135 31.823 -0.407 0.000 0.988 92 V HN 0.480 nan 8.190 nan 0.000 0.469 93 Q N 4.450 124.026 119.800 -0.374 0.000 2.323 93 Q HA 0.401 4.741 4.340 -0.000 0.000 0.257 93 Q C -1.024 174.751 176.000 -0.375 0.000 1.022 93 Q CA 0.202 55.850 55.803 -0.259 0.000 0.919 93 Q CB 0.693 29.352 28.738 -0.132 0.000 1.220 93 Q HN 0.571 nan 8.270 nan 0.000 0.427 94 F N 1.717 121.679 119.950 0.019 0.000 2.422 94 F HA 0.258 4.785 4.527 -0.000 0.000 0.333 94 F C 1.113 176.912 175.800 -0.001 0.000 1.095 94 F CA -0.622 57.383 58.000 0.008 0.000 1.038 94 F CB 1.364 40.368 39.000 0.006 0.000 1.156 94 F HN 0.464 nan 8.300 nan 0.000 0.483 95 E N 0.343 120.657 120.200 0.190 0.000 2.538 95 E HA 0.583 4.933 4.350 -0.000 0.000 0.232 95 E C -1.398 175.257 176.600 0.093 0.000 0.830 95 E CA -1.087 55.377 56.400 0.106 0.000 0.916 95 E CB 1.690 31.423 29.700 0.056 0.000 1.567 95 E HN 0.559 nan 8.360 nan 0.000 0.389 96 E N -0.096 120.134 120.200 0.049 0.000 2.292 96 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 96 E C -2.055 174.554 176.600 0.015 0.000 0.881 96 E CA -0.831 55.586 56.400 0.027 0.000 0.754 96 E CB 2.076 31.785 29.700 0.016 0.000 1.201 96 E HN 0.329 nan 8.360 nan 0.000 0.425 97 L N 2.782 124.008 121.223 0.005 0.000 2.562 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 97 L C 0.063 176.925 176.870 -0.013 0.000 0.949 97 L CA 0.623 55.462 54.840 -0.002 0.000 0.879 97 L CB 1.808 43.867 42.059 -0.000 0.000 1.278 97 L HN 0.668 nan 8.230 nan 0.000 0.404 98 G N 3.216 112.008 108.800 -0.014 0.000 2.341 98 G HA2 0.038 3.998 3.960 -0.000 0.000 0.292 98 G HA3 0.038 3.998 3.960 -0.000 0.000 0.292 98 G C 1.094 175.979 174.900 -0.025 0.000 1.021 98 G CA 0.954 46.041 45.100 -0.021 0.000 0.905 98 G HN 2.244 nan 8.290 nan 0.000 0.508 99 G N -2.442 106.346 108.800 -0.020 0.000 2.162 99 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 99 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 99 G C 0.305 175.188 174.900 -0.028 0.000 0.976 99 G CA 0.817 45.904 45.100 -0.022 0.000 0.655 99 G HN 1.377 nan 8.290 nan 0.000 0.533 100 L N 1.700 122.905 121.223 -0.029 0.000 2.334 100 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 100 L C -1.842 175.010 176.870 -0.031 0.000 1.013 100 L CA -2.525 52.294 54.840 -0.035 0.000 0.816 100 L CB 2.005 44.044 42.059 -0.034 0.000 1.278 100 L HN -0.128 nan 8.230 nan 0.000 0.431 101 P HA 0.155 nan 4.420 nan 0.000 0.276 101 P C -1.107 176.214 177.300 0.035 0.000 1.235 101 P CA -0.104 62.961 63.100 -0.059 0.000 0.772 101 P CB 1.077 32.606 31.700 -0.284 0.000 0.871 102 V N 1.417 121.413 119.914 0.137 0.000 3.102 102 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 102 V C 0.029 176.242 176.094 0.199 0.000 1.135 102 V CA -1.359 61.017 62.300 0.127 0.000 1.022 102 V CB 1.935 33.787 31.823 0.049 0.000 1.056 102 V HN 0.265 nan 8.190 nan 0.000 0.436 103 I N 2.015 122.634 120.570 0.081 0.000 2.325 103 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 103 I C 0.634 176.728 176.117 -0.037 0.000 1.019 103 I CA -0.254 61.031 61.300 -0.024 0.000 1.302 103 I CB 1.092 39.042 38.000 -0.083 0.000 1.401 103 I HN 0.715 nan 8.210 nan 0.000 0.485 104 K N 5.954 126.317 120.400 -0.061 0.000 2.489 104 K HA -0.071 4.249 4.320 -0.000 0.000 0.278 104 K C 0.008 176.581 176.600 -0.044 0.000 1.000 104 K CA 0.450 56.712 56.287 -0.042 0.000 1.012 104 K CB 0.310 32.780 32.500 -0.049 0.000 0.903 104 K HN 0.655 nan 8.250 nan 0.000 0.485 105 D N -0.045 120.339 120.400 -0.028 0.000 3.079 105 D HA -0.195 4.445 4.640 -0.000 0.000 0.214 105 D C -0.327 175.959 176.300 -0.024 0.000 1.145 105 D CA 1.294 55.279 54.000 -0.025 0.000 0.958 105 D CB -1.448 39.335 40.800 -0.028 0.000 1.117 105 D HN 0.691 nan 8.370 nan 0.000 0.416 106 A N 0.232 123.036 122.820 -0.027 0.000 2.520 106 A HA 0.223 4.543 4.320 -0.000 0.000 0.235 106 A C 1.626 179.199 177.584 -0.018 0.000 1.065 106 A CA 0.279 52.300 52.037 -0.027 0.000 0.764 106 A CB 0.282 19.262 19.000 -0.035 0.000 1.002 106 A HN 0.198 nan 8.150 nan 0.000 0.502 107 L N 1.713 122.927 121.223 -0.015 0.000 2.043 107 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 107 L C 0.991 177.857 176.870 -0.007 0.000 1.075 107 L CA 2.672 57.508 54.840 -0.006 0.000 0.752 107 L CB -0.853 41.207 42.059 0.001 0.000 0.891 107 L HN 1.094 nan 8.230 nan 0.000 0.432 108 A N -1.406 121.404 122.820 -0.017 0.000 2.594 108 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 108 A C -1.242 176.323 177.584 -0.032 0.000 1.071 108 A CA -0.636 51.392 52.037 -0.016 0.000 0.685 108 A CB 1.035 20.032 19.000 -0.005 0.000 1.285 108 A HN 0.267 nan 8.150 nan 0.000 0.405 109 Q N 0.426 120.213 119.800 -0.021 0.000 2.321 109 Q HA 0.696 5.036 4.340 -0.000 0.000 0.270 109 Q C -1.523 174.467 176.000 -0.016 0.000 1.032 109 Q CA -0.234 55.554 55.803 -0.024 0.000 0.784 109 Q CB 2.672 31.403 28.738 -0.012 0.000 1.264 109 Q HN 0.610 nan 8.270 nan 0.000 0.448 110 I N 1.545 122.102 120.570 -0.022 0.000 2.468 110 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 110 I C -0.691 175.414 176.117 -0.019 0.000 1.038 110 I CA -0.403 60.896 61.300 -0.003 0.000 1.083 110 I CB 2.052 40.068 38.000 0.026 0.000 1.223 110 I HN 0.445 nan 8.210 nan 0.000 0.443 111 S N 4.530 120.208 115.700 -0.036 0.000 2.508 111 S HA 0.622 5.092 4.470 -0.000 0.000 0.284 111 S C -0.561 173.961 174.600 -0.130 0.000 1.192 111 S CA -0.520 57.634 58.200 -0.075 0.000 1.070 111 S CB 1.098 64.266 63.200 -0.054 0.000 1.004 111 S HN 0.616 nan 8.310 nan 0.000 0.493 112 C N 2.695 121.841 119.300 -0.258 0.000 2.802 112 C HA 0.596 5.056 4.460 -0.000 0.000 0.307 112 C C -0.715 174.072 174.990 -0.339 0.000 1.222 112 C CA -1.163 57.637 59.018 -0.363 0.000 1.580 112 C CB 1.724 29.033 27.740 -0.718 0.000 2.119 112 C HN 0.675 nan 8.230 nan 0.000 0.479 113 Q N 1.302 120.972 119.800 -0.217 0.000 2.293 113 Q HA 0.444 4.784 4.340 -0.000 0.000 0.261 113 Q C -0.608 175.338 176.000 -0.090 0.000 0.960 113 Q CA -0.410 55.314 55.803 -0.132 0.000 0.882 113 Q CB 1.982 30.682 28.738 -0.064 0.000 1.275 113 Q HN 0.620 nan 8.270 nan 0.000 0.445 114 V N 3.172 123.077 119.914 -0.014 0.000 2.529 114 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 114 V C 1.333 177.482 176.094 0.092 0.000 1.028 114 V CA 0.294 62.664 62.300 0.117 0.000 1.074 114 V CB 0.498 32.460 31.823 0.233 0.000 0.958 114 V HN 0.735 nan 8.190 nan 0.000 0.481 115 V N 1.176 121.149 119.914 0.098 0.000 3.645 115 V HA 0.426 4.546 4.120 -0.000 0.000 0.275 115 V C 0.497 176.634 176.094 0.072 0.000 1.356 115 V CA 0.296 62.636 62.300 0.067 0.000 1.051 115 V CB -0.470 31.379 31.823 0.043 0.000 0.828 115 V HN 0.861 nan 8.190 nan 0.000 0.441 116 N N -0.235 118.524 118.700 0.099 0.000 2.636 116 N HA 0.373 5.113 4.740 -0.000 0.000 0.261 116 N C -1.817 173.726 175.510 0.054 0.000 1.195 116 N CA -0.468 52.620 53.050 0.063 0.000 0.902 116 N CB 2.429 40.938 38.487 0.036 0.000 1.627 116 N HN 0.334 nan 8.380 nan 0.000 0.491 117 E N 1.514 121.700 120.200 -0.023 0.000 2.246 117 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 117 E C -1.435 175.069 176.600 -0.159 0.000 0.880 117 E CA -0.751 55.545 56.400 -0.174 0.000 0.762 117 E CB 2.704 32.304 29.700 -0.166 0.000 1.180 117 E HN 0.158 nan 8.360 nan 0.000 0.416 118 V N 3.426 123.218 119.914 -0.204 0.000 2.482 118 V HA 0.178 4.298 4.120 -0.000 0.000 0.295 118 V C -0.181 175.826 176.094 -0.146 0.000 1.026 118 V CA -0.834 61.388 62.300 -0.131 0.000 0.856 118 V CB 1.625 33.400 31.823 -0.081 0.000 1.001 118 V HN 0.662 nan 8.190 nan 0.000 0.424 119 Q N 2.928 122.660 119.800 -0.113 0.000 2.337 119 Q HA 0.579 4.919 4.340 -0.000 0.000 0.270 119 Q C -0.162 175.809 176.000 -0.049 0.000 1.002 119 Q CA -0.036 55.716 55.803 -0.084 0.000 0.888 119 Q CB 1.207 29.907 28.738 -0.062 0.000 1.222 119 Q HN 0.962 nan 8.270 nan 0.000 0.400 120 A N 4.103 126.909 122.820 -0.022 0.000 2.569 120 A HA 0.590 4.910 4.320 -0.000 0.000 0.282 120 A C 0.331 177.927 177.584 0.020 0.000 1.165 120 A CA 0.067 52.100 52.037 -0.007 0.000 0.747 120 A CB 0.596 19.590 19.000 -0.010 0.000 1.215 120 A HN 1.079 nan 8.150 nan 0.000 0.431 121 G N 2.436 111.239 108.800 0.005 0.000 2.672 121 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.324 121 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.324 121 G C 0.772 175.697 174.900 0.042 0.000 1.286 121 G CA 1.133 46.241 45.100 0.013 0.000 1.004 121 G HN 0.672 nan 8.290 nan 0.000 0.548 122 D N 0.836 121.291 120.400 0.091 0.000 2.315 122 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 122 D C 1.110 177.471 176.300 0.102 0.000 0.977 122 D CA 1.670 55.754 54.000 0.140 0.000 0.894 122 D CB -0.087 40.910 40.800 0.328 0.000 0.910 122 D HN 0.552 nan 8.370 nan 0.000 0.490 123 H N -2.744 116.323 119.070 -0.004 0.000 2.946 123 H HA 0.492 5.048 4.556 0.000 0.000 0.365 123 H C -0.645 174.657 175.328 -0.043 0.000 1.197 123 H CA -0.602 55.446 56.048 0.000 0.000 1.131 123 H CB 1.895 31.669 29.762 0.019 0.000 1.849 123 H HN -0.360 nan 8.280 nan 0.000 0.555 124 T N 2.275 116.852 114.554 0.038 0.000 2.824 124 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 124 T C -0.425 174.151 174.700 -0.206 0.000 0.993 124 T CA -0.793 61.207 62.100 -0.166 0.000 0.967 124 T CB 0.530 69.191 68.868 -0.345 0.000 0.960 124 T HN 0.230 nan 8.240 nan 0.000 0.441 125 L N 3.675 124.757 121.223 -0.234 0.000 2.281 125 L HA 0.476 4.816 4.340 -0.000 0.000 0.285 125 L C -0.747 175.960 176.870 -0.271 0.000 1.074 125 L CA -0.543 54.214 54.840 -0.139 0.000 0.817 125 L CB 0.051 42.072 42.059 -0.063 0.000 1.168 125 L HN 0.572 nan 8.230 nan 0.000 0.434 126 F N 4.090 124.069 119.950 0.049 0.000 2.334 126 F HA 0.420 4.946 4.527 -0.000 0.000 0.367 126 F C 0.448 176.368 175.800 0.199 0.000 1.115 126 F CA -0.402 57.663 58.000 0.109 0.000 1.116 126 F CB 0.813 39.861 39.000 0.080 0.000 1.230 126 F HN 0.301 nan 8.300 nan 0.000 0.484 127 I N 3.108 123.850 120.570 0.287 0.000 2.396 127 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 127 I C 0.752 177.028 176.117 0.264 0.000 1.056 127 I CA 0.016 61.455 61.300 0.232 0.000 1.365 127 I CB 0.674 38.743 38.000 0.115 0.000 1.407 127 I HN 0.667 nan 8.210 nan 0.000 0.509 128 G N 4.838 113.787 108.800 0.248 0.000 2.470 128 G HA2 0.398 4.358 3.960 -0.000 0.000 0.320 128 G HA3 0.398 4.358 3.960 -0.000 0.000 0.320 128 G C -1.044 173.862 174.900 0.009 0.000 1.245 128 G CA -0.456 44.676 45.100 0.055 0.000 0.935 128 G HN 0.630 nan 8.290 nan 0.000 0.476 129 E N 1.881 122.063 120.200 -0.029 0.000 2.229 129 E HA 0.362 4.712 4.350 -0.000 0.000 0.283 129 E C -0.242 176.328 176.600 -0.050 0.000 1.030 129 E CA -0.552 55.836 56.400 -0.020 0.000 0.836 129 E CB 1.186 30.880 29.700 -0.010 0.000 1.068 129 E HN 0.179 nan 8.360 nan 0.000 0.401 130 V N 4.923 124.824 119.914 -0.021 0.000 2.488 130 V HA 0.036 4.156 4.120 -0.000 0.000 0.277 130 V C 1.330 177.411 176.094 -0.022 0.000 1.046 130 V CA 0.521 62.807 62.300 -0.023 0.000 0.986 130 V CB 0.945 32.778 31.823 0.017 0.000 0.989 130 V HN 0.980 nan 8.190 nan 0.000 0.475 131 T N 0.265 114.797 114.554 -0.035 0.000 3.034 131 T HA 0.212 4.562 4.350 -0.000 0.000 0.248 131 T C 0.172 174.862 174.700 -0.016 0.000 1.040 131 T CA 0.112 62.196 62.100 -0.026 0.000 1.107 131 T CB 0.208 69.055 68.868 -0.034 0.000 0.932 131 T HN 0.625 nan 8.240 nan 0.000 0.474 132 D N -0.331 120.059 120.400 -0.017 0.000 2.753 132 D HA 0.683 5.323 4.640 -0.000 0.000 0.224 132 D C -1.521 174.777 176.300 -0.003 0.000 1.213 132 D CA -0.455 53.540 54.000 -0.009 0.000 0.833 132 D CB 2.401 43.194 40.800 -0.012 0.000 1.607 132 D HN 0.225 nan 8.370 nan 0.000 0.463 133 I N 1.287 121.859 120.570 0.003 0.000 2.619 133 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 133 I C -0.955 175.166 176.117 0.007 0.000 1.100 133 I CA -0.745 60.561 61.300 0.009 0.000 1.043 133 I CB 2.047 40.058 38.000 0.018 0.000 1.239 133 I HN 0.072 nan 8.210 nan 0.000 0.420 134 K N 5.757 126.161 120.400 0.005 0.000 2.443 134 K HA 0.738 5.058 4.320 -0.000 0.000 0.252 134 K C -1.599 175.004 176.600 0.005 0.000 0.933 134 K CA -0.256 56.034 56.287 0.005 0.000 0.792 134 K CB 1.881 34.382 32.500 0.002 0.000 1.185 134 K HN 0.429 nan 8.250 nan 0.000 0.425 135 I N 2.173 122.747 120.570 0.007 0.000 2.689 135 I HA 0.472 4.642 4.170 -0.000 0.000 0.299 135 I C -0.208 175.912 176.117 0.006 0.000 1.059 135 I CA -0.627 60.678 61.300 0.009 0.000 1.055 135 I CB 2.429 40.437 38.000 0.014 0.000 1.243 135 I HN 0.756 nan 8.210 nan 0.000 0.425 136 T N -0.273 114.284 114.554 0.005 0.000 2.888 136 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 136 T C -0.095 174.609 174.700 0.006 0.000 1.063 136 T CA -0.712 61.391 62.100 0.004 0.000 1.010 136 T CB 2.010 70.878 68.868 0.001 0.000 1.214 136 T HN 0.403 nan 8.240 nan 0.000 0.533 137 E N 0.623 120.826 120.200 0.005 0.000 2.423 137 E HA 0.185 4.535 4.350 -0.000 0.000 0.198 137 E C 0.157 176.761 176.600 0.006 0.000 1.038 137 E CA -0.144 56.260 56.400 0.007 0.000 1.011 137 E CB 0.181 29.884 29.700 0.006 0.000 1.118 137 E HN 0.602 nan 8.360 nan 0.000 0.451 138 Q N 0.501 120.305 119.800 0.006 0.000 2.443 138 Q HA 0.097 4.437 4.340 -0.000 0.000 0.232 138 Q C -0.121 175.885 176.000 0.010 0.000 1.026 138 Q CA -0.080 55.726 55.803 0.005 0.000 0.924 138 Q CB 0.748 29.487 28.738 0.002 0.000 1.256 138 Q HN 0.024 nan 8.270 nan 0.000 0.519 139 D N 1.897 122.303 120.400 0.011 0.000 2.304 139 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 139 D C -2.247 174.067 176.300 0.023 0.000 1.089 139 D CA -1.324 52.686 54.000 0.016 0.000 0.910 139 D CB 0.831 41.640 40.800 0.016 0.000 1.199 139 D HN 0.249 nan 8.370 nan 0.000 0.426 140 P HA 0.210 nan 4.420 nan 0.000 0.292 140 P C -0.428 176.913 177.300 0.069 0.000 1.283 140 P CA -0.836 62.291 63.100 0.046 0.000 0.835 140 P CB 1.121 32.851 31.700 0.049 0.000 1.017 141 L N 3.730 125.001 121.223 0.081 0.000 2.455 141 L HA 0.172 4.511 4.340 -0.000 0.000 0.272 141 L C -0.483 176.502 176.870 0.193 0.000 1.174 141 L CA 0.494 55.415 54.840 0.134 0.000 0.869 141 L CB -0.593 41.537 42.059 0.119 0.000 1.130 141 L HN 0.260 nan 8.230 nan 0.000 0.474 142 L N 4.925 126.306 121.223 0.262 0.000 2.319 142 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 142 L C -1.162 175.971 176.870 0.438 0.000 1.011 142 L CA -0.732 54.275 54.840 0.278 0.000 0.818 142 L CB 1.904 44.086 42.059 0.205 0.000 1.316 142 L HN 0.499 nan 8.230 nan 0.000 0.432 143 F N 2.309 122.363 119.950 0.173 0.000 2.557 143 F HA 0.631 5.158 4.527 -0.000 0.000 0.316 143 F C -1.315 174.600 175.800 0.191 0.000 1.141 143 F CA -0.791 57.281 58.000 0.120 0.000 0.922 143 F CB 1.695 40.697 39.000 0.003 0.000 1.194 143 F HN 0.221 nan 8.300 nan 0.000 0.443 144 F N 4.132 123.849 119.950 -0.389 0.000 2.622 144 F HA 0.404 4.931 4.527 0.000 0.000 0.318 144 F C 0.209 175.790 175.800 -0.365 0.000 1.135 144 F CA -0.521 57.300 58.000 -0.299 0.000 1.015 144 F CB 1.855 40.689 39.000 -0.278 0.000 1.275 144 F HN 0.386 nan 8.300 nan 0.000 0.457 145 S N 3.909 118.933 115.700 -1.127 0.000 3.581 145 S HA -0.086 4.384 4.470 -0.000 0.000 0.354 145 S C 1.094 175.356 174.600 -0.562 0.000 1.059 145 S CA 1.808 59.479 58.200 -0.881 0.000 1.060 145 S CB -1.660 60.959 63.200 -0.968 0.000 0.908 145 S HN 2.508 nan 8.310 nan 0.000 0.475 146 G N -0.480 107.908 108.800 -0.686 0.000 2.162 146 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 146 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 146 G C -0.142 174.338 174.900 -0.700 0.000 0.976 146 G CA 0.957 45.715 45.100 -0.572 0.000 0.655 146 G HN 0.690 nan 8.290 nan 0.000 0.533 147 K N -0.949 118.912 120.400 -0.899 0.000 2.395 147 K HA 0.569 4.889 4.320 -0.000 0.000 0.247 147 K C -0.703 175.556 176.600 -0.568 0.000 0.973 147 K CA -1.037 54.918 56.287 -0.554 0.000 0.828 147 K CB 1.455 33.767 32.500 -0.312 0.000 1.272 147 K HN 0.050 nan 8.250 nan 0.000 0.439 148 Y N 1.254 121.522 120.300 -0.053 0.000 2.336 148 Y HA 0.157 4.707 4.550 -0.000 0.000 0.331 148 Y C 0.831 176.613 175.900 -0.197 0.000 1.211 148 Y CA 0.484 58.630 58.100 0.078 0.000 1.346 148 Y CB 0.565 39.101 38.460 0.127 0.000 1.271 148 Y HN 0.360 nan 8.280 nan 0.000 0.538 149 H N 0.567 119.789 119.070 0.254 0.000 2.966 149 H HA 0.404 4.960 4.556 -0.000 0.000 0.330 149 H C -1.145 174.250 175.328 0.112 0.000 1.292 149 H CA -0.990 55.139 56.048 0.135 0.000 1.127 149 H CB 2.122 31.933 29.762 0.081 0.000 1.863 149 H HN 0.603 nan 8.280 nan 0.000 0.543 150 Q N 0.653 120.581 119.800 0.214 0.000 2.433 150 Q HA 0.441 4.781 4.340 -0.000 0.000 0.279 150 Q C -0.433 175.608 176.000 0.068 0.000 1.105 150 Q CA -1.027 54.846 55.803 0.116 0.000 0.815 150 Q CB 3.035 31.820 28.738 0.079 0.000 1.403 150 Q HN 0.317 nan 8.270 nan 0.000 0.435 151 L N 1.394 122.638 121.223 0.035 0.000 2.456 151 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 151 L C 0.317 177.187 176.870 0.001 0.000 1.189 151 L CA -0.379 54.462 54.840 0.001 0.000 0.846 151 L CB 0.409 42.467 42.059 -0.002 0.000 1.111 151 L HN 0.686 nan 8.230 nan 0.000 0.475 152 A N 4.096 126.906 122.820 -0.017 0.000 2.520 152 A HA 0.215 4.535 4.320 -0.000 0.000 0.245 152 A C 0.010 177.588 177.584 -0.010 0.000 1.072 152 A CA 0.018 52.047 52.037 -0.014 0.000 0.761 152 A CB 0.242 19.226 19.000 -0.027 0.000 1.004 152 A HN 0.815 nan 8.150 nan 0.000 0.499 153 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481