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_A 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 0.000 176.341 176.300 0.068 0.000 2.045 2 D CA 0.000 54.023 54.000 0.039 0.000 0.868 2 D CB 0.000 40.822 40.800 0.036 0.000 0.688 3 D N -0.280 120.158 120.400 0.063 0.000 2.178 3 D HA -0.030 4.610 4.640 0.000 0.000 0.202 3 D C 1.717 178.101 176.300 0.140 0.000 0.974 3 D CA 0.797 54.861 54.000 0.107 0.000 0.841 3 D CB 0.169 41.013 40.800 0.073 0.000 0.953 3 D HN 0.185 nan 8.370 nan 0.000 0.478 4 R N -0.083 120.468 120.500 0.086 0.000 2.075 4 R HA -0.081 4.259 4.340 0.000 0.000 0.232 4 R C 2.123 178.457 176.300 0.057 0.000 1.126 4 R CA 0.568 56.705 56.100 0.061 0.000 0.963 4 R CB -0.300 30.020 30.300 0.034 0.000 0.858 4 R HN 0.143 nan 8.270 nan 0.000 0.435 5 L N 0.339 121.604 121.223 0.071 0.000 2.046 5 L HA -0.160 4.180 4.340 0.000 0.000 0.208 5 L C 1.948 178.873 176.870 0.092 0.000 1.077 5 L CA 1.694 56.572 54.840 0.064 0.000 0.747 5 L CB -0.701 41.397 42.059 0.065 0.000 0.896 5 L HN 0.136 nan 8.230 nan 0.000 0.432 6 F N 0.312 120.258 119.950 -0.008 0.000 2.102 6 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 6 F C 2.607 178.404 175.800 -0.006 0.000 1.105 6 F CA 1.700 59.696 58.000 -0.007 0.000 1.239 6 F CB -0.303 38.694 39.000 -0.005 0.000 0.991 6 F HN -0.015 nan 8.300 nan 0.000 0.474 7 R N 0.140 120.632 120.500 -0.014 0.000 2.081 7 R HA -0.176 4.164 4.340 0.000 0.000 0.235 7 R C 1.978 178.191 176.300 -0.145 0.000 1.131 7 R CA 1.515 57.551 56.100 -0.107 0.000 0.960 7 R CB -0.518 29.797 30.300 0.024 0.000 0.856 7 R HN 0.303 nan 8.270 nan 0.000 0.436 8 N N 0.646 119.286 118.700 -0.099 0.000 2.104 8 N HA -0.095 4.645 4.740 0.000 0.000 0.190 8 N C 0.718 176.137 175.510 -0.153 0.000 1.024 8 N CA 1.201 54.179 53.050 -0.121 0.000 0.853 8 N CB -0.447 37.993 38.487 -0.079 0.000 1.008 8 N HN 0.193 nan 8.380 nan 0.000 0.424 12 K N 0.324 120.635 120.400 -0.149 0.000 2.432 12 K HA 0.207 4.527 4.320 0.000 0.000 0.196 12 K C 0.044 176.825 176.600 0.302 0.000 1.038 12 K CA -0.288 55.996 56.287 -0.005 0.000 0.986 12 K CB -0.046 32.474 32.500 0.032 0.000 0.782 12 K HN 0.347 nan 8.250 nan 0.000 0.485 13 F N 2.131 122.125 119.950 0.074 0.000 2.375 13 F HA 0.326 4.853 4.527 0.000 0.000 0.362 13 F C 0.152 176.056 175.800 0.173 0.000 1.129 13 F CA -1.411 56.654 58.000 0.109 0.000 1.154 13 F CB 0.242 39.264 39.000 0.037 0.000 1.205 13 F HN -0.066 nan 8.300 nan 0.000 0.513 14 A N 4.430 127.123 122.820 -0.213 0.000 2.445 14 A HA 0.559 4.879 4.320 0.000 0.000 0.242 14 A C 0.161 177.516 177.584 -0.382 0.000 1.075 14 A CA 0.476 52.427 52.037 -0.143 0.000 0.777 14 A CB -0.022 18.835 19.000 -0.239 0.000 1.013 14 A HN 0.857 nan 8.150 nan 0.000 0.493 15 T N -0.698 113.816 114.554 -0.065 0.000 2.864 15 T HA 0.703 5.053 4.350 0.000 0.000 0.299 15 T C 0.397 175.160 174.700 0.104 0.000 1.166 15 T CA -0.139 61.959 62.100 -0.002 0.000 1.007 15 T CB 1.107 70.062 68.868 0.146 0.000 1.219 15 T HN 1.361 nan 8.240 nan 0.000 0.506 16 G N -0.277 108.590 108.800 0.111 0.000 2.570 16 G HA2 0.536 4.496 3.960 0.000 0.000 0.276 16 G HA3 0.536 4.496 3.960 0.000 0.000 0.276 16 G C -0.910 174.080 174.900 0.151 0.000 1.346 16 G CA -0.608 44.570 45.100 0.130 0.000 1.034 16 G HN 0.977 nan 8.290 nan 0.000 0.512 17 V N -0.171 119.813 119.914 0.117 0.000 2.686 17 V HA 0.624 4.744 4.120 0.000 0.000 0.306 17 V C 0.229 176.335 176.094 0.020 0.000 1.065 17 V CA -0.374 61.977 62.300 0.084 0.000 0.894 17 V CB 1.510 33.411 31.823 0.131 0.000 1.004 17 V HN 1.196 nan 8.190 nan 0.000 0.424 18 T N 1.237 115.776 114.554 -0.025 0.000 2.930 18 T HA 0.836 5.186 4.350 0.000 0.000 0.290 18 T C -0.865 173.778 174.700 -0.096 0.000 1.052 18 T CA -0.782 61.256 62.100 -0.103 0.000 1.017 18 T CB 2.012 70.741 68.868 -0.232 0.000 1.137 18 T HN 0.353 nan 8.240 nan 0.000 0.511 19 V N 2.619 122.445 119.914 -0.148 0.000 2.448 19 V HA 0.433 4.553 4.120 0.000 0.000 0.295 19 V C -0.282 175.686 176.094 -0.212 0.000 1.025 19 V CA -1.069 61.102 62.300 -0.215 0.000 0.859 19 V CB 1.425 33.005 31.823 -0.406 0.000 0.988 19 V HN 0.787 nan 8.190 nan 0.000 0.431 20 I N 4.750 125.213 120.570 -0.179 0.000 2.371 20 I HA 0.394 4.564 4.170 0.000 0.000 0.290 20 I C 0.643 176.680 176.117 -0.134 0.000 1.028 20 I CA 0.229 61.449 61.300 -0.134 0.000 1.345 20 I CB 1.287 39.196 38.000 -0.151 0.000 1.407 20 I HN 0.778 nan 8.210 nan 0.000 0.501 21 T N 1.837 116.344 114.554 -0.079 0.000 2.912 21 T HA 0.741 5.091 4.350 0.000 0.000 0.288 21 T C -0.166 174.521 174.700 -0.021 0.000 1.030 21 T CA -0.704 61.349 62.100 -0.079 0.000 1.020 21 T CB 2.716 71.524 68.868 -0.099 0.000 1.056 21 T HN 0.610 nan 8.240 nan 0.000 0.480 22 T N -0.046 114.489 114.554 -0.031 0.000 2.787 22 T HA 0.490 4.840 4.350 0.000 0.000 0.297 22 T C -2.041 172.645 174.700 -0.025 0.000 1.221 22 T CA -0.652 61.440 62.100 -0.015 0.000 1.006 22 T CB 2.076 70.946 68.868 0.004 0.000 1.328 22 T HN 0.817 nan 8.240 nan 0.000 0.509 23 E N 2.033 122.221 120.200 -0.019 0.000 2.218 23 E HA 0.529 4.879 4.350 0.000 0.000 0.263 23 E C -1.832 174.784 176.600 0.028 0.000 0.879 23 E CA -0.685 55.705 56.400 -0.016 0.000 0.762 23 E CB 1.536 31.197 29.700 -0.065 0.000 1.166 23 E HN 0.383 nan 8.360 nan 0.000 0.415 24 L N 5.107 126.384 121.223 0.090 0.000 2.349 24 L HA 0.367 4.707 4.340 0.000 0.000 0.278 24 L C -0.765 176.141 176.870 0.060 0.000 0.996 24 L CA -0.345 54.534 54.840 0.065 0.000 0.825 24 L CB 1.150 43.240 42.059 0.052 0.000 1.243 24 L HN 0.562 nan 8.230 nan 0.000 0.412 25 N N 4.777 123.492 118.700 0.024 0.000 2.652 25 N HA -0.248 4.492 4.740 0.000 0.000 0.281 25 N C 1.037 176.552 175.510 0.008 0.000 1.084 25 N CA 1.220 54.279 53.050 0.015 0.000 0.775 25 N CB -0.676 37.822 38.487 0.018 0.000 0.923 25 N HN 1.165 nan 8.380 nan 0.000 0.558 26 G N -0.831 107.963 108.800 -0.010 0.000 3.329 26 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 26 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 26 G C 0.254 175.118 174.900 -0.060 0.000 1.358 26 G CA 0.785 45.868 45.100 -0.028 0.000 0.856 26 G HN 1.296 nan 8.290 nan 0.000 0.551 27 A N 0.693 123.479 122.820 -0.056 0.000 2.440 27 A HA 0.626 4.946 4.320 0.000 0.000 0.251 27 A C 0.424 177.834 177.584 -0.291 0.000 1.089 27 A CA 0.498 52.435 52.037 -0.167 0.000 0.779 27 A CB 0.926 19.840 19.000 -0.143 0.000 1.022 27 A HN 1.299 nan 8.150 nan 0.000 0.492 28 V N 5.110 124.771 119.914 -0.422 0.000 2.432 28 V HA 0.276 4.396 4.120 0.000 0.000 0.275 28 V C 0.052 175.810 176.094 -0.559 0.000 1.043 28 V CA -0.242 61.772 62.300 -0.478 0.000 0.925 28 V CB 0.512 31.887 31.823 -0.745 0.000 0.985 28 V HN 0.900 nan 8.190 nan 0.000 0.466 29 H N 2.833 121.836 119.070 -0.112 0.000 2.569 29 H HA 0.747 5.303 4.556 0.000 0.000 0.357 29 H C 0.224 175.543 175.328 -0.015 0.000 1.153 29 H CA -0.216 55.824 56.048 -0.013 0.000 1.193 29 H CB 2.551 32.304 29.762 -0.015 0.000 1.602 29 H HN 0.808 nan 8.280 nan 0.000 0.523 33 A N 2.769 125.586 122.820 -0.006 0.000 2.422 33 A HA 0.782 5.102 4.320 0.000 0.000 0.302 33 A C 0.448 178.054 177.584 0.035 0.000 1.041 33 A CA -0.780 51.269 52.037 0.019 0.000 0.708 33 A CB 1.063 20.077 19.000 0.024 0.000 1.257 33 A HN 0.780 nan 8.150 nan 0.000 0.414 34 N N 0.924 119.664 118.700 0.067 0.000 2.171 34 N HA 0.145 4.885 4.740 0.000 0.000 0.212 34 N C 0.320 175.951 175.510 0.203 0.000 1.184 34 N CA 0.646 53.775 53.050 0.131 0.000 0.888 34 N CB 0.646 39.202 38.487 0.115 0.000 1.038 34 N HN 0.655 nan 8.380 nan 0.000 0.517 35 A N 0.931 123.855 122.820 0.173 0.000 2.990 35 A HA 0.469 4.789 4.320 0.000 0.000 0.282 35 A C -0.891 176.832 177.584 0.231 0.000 1.688 35 A CA -0.508 51.629 52.037 0.168 0.000 1.391 35 A CB -1.182 17.881 19.000 0.105 0.000 1.112 35 A HN 0.436 nan 8.150 nan 0.000 0.588 39 V N 2.691 122.558 119.914 -0.080 0.000 2.735 39 V HA 0.507 4.627 4.120 0.000 0.000 0.234 39 V C 0.930 177.012 176.094 -0.021 0.000 1.121 39 V CA 0.907 63.179 62.300 -0.046 0.000 1.160 39 V CB 0.723 32.531 31.823 -0.025 0.000 0.908 39 V HN 0.781 nan 8.190 nan 0.000 0.495 40 S N -1.256 114.440 115.700 -0.007 0.000 2.536 40 S HA 0.508 4.978 4.470 0.000 0.000 0.287 40 S C -0.094 174.510 174.600 0.007 0.000 1.101 40 S CA -0.464 57.737 58.200 0.001 0.000 0.950 40 S CB 2.003 65.206 63.200 0.005 0.000 1.056 40 S HN 0.130 nan 8.310 nan 0.000 0.481 41 L N 3.503 124.730 121.223 0.007 0.000 2.200 41 L HA 0.536 4.876 4.340 0.000 0.000 0.200 41 L C -0.029 176.847 176.870 0.010 0.000 1.072 41 L CA 1.283 56.129 54.840 0.010 0.000 0.787 41 L CB -0.194 41.871 42.059 0.009 0.000 0.957 41 L HN 0.657 nan 8.230 nan 0.000 0.459 42 N N 1.235 119.939 118.700 0.008 0.000 2.573 42 N HA 0.369 5.109 4.740 0.000 0.000 0.262 42 N C -2.433 173.081 175.510 0.007 0.000 1.029 42 N CA -0.888 52.166 53.050 0.007 0.000 0.882 42 N CB 1.300 39.791 38.487 0.006 0.000 1.204 42 N HN 0.176 nan 8.380 nan 0.000 0.519 43 P HA 0.271 nan 4.420 nan 0.000 0.277 43 P C -0.520 176.788 177.300 0.012 0.000 1.271 43 P CA -0.451 62.654 63.100 0.010 0.000 0.795 43 P CB 1.542 33.248 31.700 0.009 0.000 1.101 44 K N 0.933 121.342 120.400 0.014 0.000 2.237 44 K HA 0.304 4.624 4.320 0.000 0.000 0.283 44 K C -0.189 176.425 176.600 0.025 0.000 1.080 44 K CA 0.049 56.347 56.287 0.020 0.000 0.965 44 K CB -0.423 32.089 32.500 0.020 0.000 1.098 44 K HN 0.332 nan 8.250 nan 0.000 0.434 45 L N 2.229 123.469 121.223 0.028 0.000 2.341 45 L HA 0.685 5.025 4.340 0.000 0.000 0.267 45 L C -0.409 176.488 176.870 0.045 0.000 1.009 45 L CA -1.266 53.597 54.840 0.039 0.000 0.819 45 L CB 1.833 43.912 42.059 0.033 0.000 1.323 45 L HN 0.188 nan 8.230 nan 0.000 0.425 46 V N 1.916 121.881 119.914 0.084 0.000 3.159 46 V HA 0.607 4.727 4.120 0.000 0.000 0.308 46 V C -1.368 174.820 176.094 0.156 0.000 1.190 46 V CA -0.586 61.772 62.300 0.096 0.000 1.037 46 V CB 3.203 35.177 31.823 0.252 0.000 1.060 46 V HN 0.610 nan 8.190 nan 0.000 0.437 47 L N 2.973 124.251 121.223 0.092 0.000 2.445 47 L HA 0.910 5.250 4.340 0.000 0.000 0.262 47 L C -1.798 175.188 176.870 0.194 0.000 0.974 47 L CA -0.417 54.515 54.840 0.152 0.000 0.822 47 L CB 2.088 44.170 42.059 0.039 0.000 1.339 47 L HN 0.541 nan 8.230 nan 0.000 0.409 48 V N 2.658 122.694 119.914 0.203 0.000 2.962 48 V HA 0.704 4.824 4.120 0.000 0.000 0.313 48 V C -0.954 175.229 176.094 0.148 0.000 1.099 48 V CA -0.180 62.214 62.300 0.156 0.000 0.971 48 V CB 2.570 34.372 31.823 -0.036 0.000 1.028 48 V HN 0.830 nan 8.190 nan 0.000 0.430 49 S N 5.534 121.328 115.700 0.157 0.000 2.552 49 S HA 0.749 5.219 4.470 0.000 0.000 0.314 49 S C -1.065 173.714 174.600 0.297 0.000 1.099 49 S CA -0.481 57.839 58.200 0.201 0.000 1.070 49 S CB 0.728 64.008 63.200 0.134 0.000 0.998 49 S HN 0.551 nan 8.310 nan 0.000 0.474 50 I N 3.831 124.582 120.570 0.302 0.000 2.465 50 I HA 0.464 4.634 4.170 0.000 0.000 0.291 50 I C 0.959 177.015 176.117 -0.102 0.000 1.014 50 I CA -0.670 60.736 61.300 0.176 0.000 1.093 50 I CB 1.929 40.053 38.000 0.206 0.000 1.267 50 I HN 0.744 nan 8.210 nan 0.000 0.431 51 G N 3.553 112.095 108.800 -0.431 0.000 2.491 51 G HA2 0.097 4.057 3.960 0.000 0.000 0.242 51 G HA3 0.097 4.057 3.960 0.000 0.000 0.242 51 G C 0.894 175.612 174.900 -0.303 0.000 1.266 51 G CA -0.272 44.344 45.100 -0.806 0.000 0.844 51 G HN 0.887 nan 8.290 nan 0.000 0.571 52 E N 1.056 121.109 120.200 -0.245 0.000 2.153 52 E HA -0.162 4.188 4.350 0.000 0.000 0.194 52 E C 1.483 178.046 176.600 -0.061 0.000 0.988 52 E CA 1.056 57.397 56.400 -0.097 0.000 0.811 52 E CB -0.030 29.632 29.700 -0.062 0.000 0.746 52 E HN 0.553 nan 8.360 nan 0.000 0.466 53 K N 0.644 121.002 120.400 -0.070 0.000 2.444 53 K HA 0.223 4.543 4.320 0.000 0.000 0.193 53 K C 0.217 176.799 176.600 -0.031 0.000 1.024 53 K CA 0.185 56.450 56.287 -0.038 0.000 1.077 53 K CB 0.630 33.114 32.500 -0.027 0.000 0.833 53 K HN 0.122 nan 8.250 nan 0.000 0.517 54 A N 2.095 124.890 122.820 -0.042 0.000 2.362 54 A HA 0.171 4.491 4.320 0.000 0.000 0.276 54 A C -0.032 177.538 177.584 -0.022 0.000 1.153 54 A CA -0.414 51.608 52.037 -0.025 0.000 0.813 54 A CB 0.275 19.258 19.000 -0.028 0.000 1.081 54 A HN 0.134 nan 8.150 nan 0.000 0.507 58 E N 1.152 121.344 120.200 -0.012 0.000 2.110 58 E HA -0.222 4.128 4.350 0.000 0.000 0.193 58 E C 1.130 177.689 176.600 -0.069 0.000 0.988 58 E CA 1.176 57.565 56.400 -0.019 0.000 0.804 58 E CB -0.278 29.406 29.700 -0.027 0.000 0.745 58 E HN 0.474 nan 8.360 nan 0.000 0.458 59 K N 0.935 121.257 120.400 -0.130 0.000 2.063 59 K HA -0.060 4.260 4.320 0.000 0.000 0.208 59 K C 2.401 178.916 176.600 -0.143 0.000 1.048 59 K CA 1.127 57.316 56.287 -0.164 0.000 0.928 59 K CB -0.379 31.973 32.500 -0.247 0.000 0.713 59 K HN 0.313 nan 8.250 nan 0.000 0.442 60 I N 1.254 121.692 120.570 -0.222 0.000 2.353 60 I HA -0.229 3.941 4.170 0.000 0.000 0.248 60 I C 2.539 178.544 176.117 -0.186 0.000 1.119 60 I CA 0.900 62.015 61.300 -0.309 0.000 1.417 60 I CB -0.284 37.260 38.000 -0.761 0.000 1.078 60 I HN 0.203 nan 8.210 nan 0.000 0.421 61 Q N 0.455 120.208 119.800 -0.079 0.000 2.152 61 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 61 Q C 2.208 178.237 176.000 0.048 0.000 0.985 61 Q CA 1.692 57.556 55.803 0.100 0.000 0.863 61 Q CB -0.070 28.755 28.738 0.145 0.000 0.904 61 Q HN 0.617 nan 8.270 nan 0.000 0.422 62 Q N -0.482 119.319 119.800 0.002 0.000 2.089 62 Q HA -0.076 4.264 4.340 0.000 0.000 0.195 62 Q C 2.307 178.306 176.000 -0.003 0.000 0.963 62 Q CA 1.451 57.254 55.803 0.000 0.000 0.834 62 Q CB 0.021 28.750 28.738 -0.015 0.000 0.906 62 Q HN 0.352 nan 8.270 nan 0.000 0.452 63 S N 0.536 116.225 115.700 -0.019 0.000 2.423 63 S HA -0.076 4.394 4.470 0.000 0.000 0.231 63 S C 0.817 175.415 174.600 -0.005 0.000 1.014 63 S CA 0.492 58.684 58.200 -0.014 0.000 0.965 63 S CB 0.028 63.215 63.200 -0.020 0.000 0.785 63 S HN 0.171 nan 8.310 nan 0.000 0.495 64 K N 0.857 121.260 120.400 0.005 0.000 3.130 64 K HA -0.175 4.145 4.320 0.000 0.000 0.282 64 K C -0.254 176.355 176.600 0.015 0.000 1.145 64 K CA 1.624 57.931 56.287 0.033 0.000 0.831 64 K CB -2.031 30.492 32.500 0.037 0.000 1.226 64 K HN 0.917 nan 8.250 nan 0.000 0.478 65 K N -0.838 119.562 120.400 -0.001 0.000 2.533 65 K HA 0.630 4.950 4.320 0.000 0.000 0.272 65 K C -0.709 175.907 176.600 0.027 0.000 0.985 65 K CA -1.085 55.173 56.287 -0.050 0.000 0.876 65 K CB 2.068 34.528 32.500 -0.068 0.000 1.452 65 K HN 0.017 nan 8.250 nan 0.000 0.439 66 Y N -2.450 117.814 120.300 -0.059 0.000 2.641 66 Y HA 0.726 5.276 4.550 0.000 0.000 0.333 66 Y C -2.031 173.840 175.900 -0.047 0.000 1.174 66 Y CA -1.120 56.936 58.100 -0.073 0.000 1.057 66 Y CB 0.975 39.374 38.460 -0.101 0.000 1.322 66 Y HN 0.899 nan 8.280 nan 0.000 0.457 67 A N 1.297 124.210 122.820 0.154 0.000 2.380 67 A HA 0.870 5.190 4.320 0.000 0.000 0.315 67 A C -1.712 175.946 177.584 0.125 0.000 1.101 67 A CA -0.959 51.120 52.037 0.071 0.000 0.771 67 A CB 1.669 20.669 19.000 0.001 0.000 1.287 67 A HN 0.873 nan 8.150 nan 0.000 0.436 68 V N 2.689 122.623 119.914 0.035 0.000 2.409 68 V HA 0.333 4.453 4.120 0.000 0.000 0.291 68 V C -0.643 175.356 176.094 -0.157 0.000 1.020 68 V CA -0.850 61.383 62.300 -0.113 0.000 0.848 68 V CB 1.501 33.138 31.823 -0.311 0.000 0.990 68 V HN 0.843 nan 8.190 nan 0.000 0.430 69 N N 5.611 124.212 118.700 -0.164 0.000 2.511 69 N HA 0.483 5.223 4.740 0.000 0.000 0.249 69 N C -0.672 174.755 175.510 -0.140 0.000 0.971 69 N CA -0.346 52.628 53.050 -0.127 0.000 0.938 69 N CB 2.312 40.736 38.487 -0.105 0.000 1.131 69 N HN 0.547 nan 8.380 nan 0.000 0.505 70 I N 2.994 123.491 120.570 -0.121 0.000 2.396 70 I HA 0.143 4.313 4.170 0.000 0.000 0.289 70 I C 0.582 176.674 176.117 -0.042 0.000 1.056 70 I CA -0.338 60.910 61.300 -0.087 0.000 1.365 70 I CB 0.668 38.633 38.000 -0.058 0.000 1.407 70 I HN 0.231 nan 8.210 nan 0.000 0.509 71 L N 6.015 127.225 121.223 -0.023 0.000 2.371 71 L HA 0.270 4.610 4.340 0.000 0.000 0.272 71 L C 0.822 177.697 176.870 0.008 0.000 1.124 71 L CA -0.288 54.548 54.840 -0.007 0.000 0.816 71 L CB 1.226 43.288 42.059 0.003 0.000 1.129 71 L HN 0.708 nan 8.230 nan 0.000 0.448 72 S N 1.357 117.057 115.700 -0.000 0.000 2.632 72 S HA 0.100 4.570 4.470 0.000 0.000 0.267 72 S C 0.730 175.332 174.600 0.005 0.000 1.276 72 S CA -0.493 57.709 58.200 0.005 0.000 0.998 72 S CB 1.418 64.616 63.200 -0.004 0.000 0.953 72 S HN 0.734 nan 8.310 nan 0.000 0.547 73 Q N 0.068 119.875 119.800 0.012 0.000 2.217 73 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 73 Q C 0.517 176.507 176.000 -0.017 0.000 0.988 73 Q CA 1.955 57.764 55.803 0.010 0.000 0.878 73 Q CB -0.246 28.500 28.738 0.014 0.000 0.909 73 Q HN 0.735 nan 8.270 nan 0.000 0.424 74 D N -0.413 119.975 120.400 -0.021 0.000 2.349 74 D HA -0.049 4.591 4.640 0.000 0.000 0.224 74 D C 0.321 176.593 176.300 -0.048 0.000 1.029 74 D CA 0.638 54.618 54.000 -0.033 0.000 0.879 74 D CB 0.227 41.012 40.800 -0.026 0.000 0.906 74 D HN 0.359 nan 8.370 nan 0.000 0.528 75 Q N -0.195 119.573 119.800 -0.054 0.000 2.157 75 Q HA 0.134 4.474 4.340 0.000 0.000 0.229 75 Q C 1.428 177.368 176.000 -0.101 0.000 0.827 75 Q CA -0.204 55.564 55.803 -0.058 0.000 1.055 75 Q CB 0.915 29.634 28.738 -0.030 0.000 1.157 75 Q HN 0.034 nan 8.270 nan 0.000 0.482 76 K N 0.540 120.837 120.400 -0.172 0.000 2.074 76 K HA -0.174 4.146 4.320 0.000 0.000 0.209 76 K C 1.634 178.080 176.600 -0.256 0.000 1.048 76 K CA 1.399 57.481 56.287 -0.342 0.000 0.926 76 K CB 0.097 32.358 32.500 -0.398 0.000 0.713 76 K HN 0.091 nan 8.250 nan 0.000 0.444 77 V N 1.453 121.276 119.914 -0.151 0.000 2.407 77 V HA -0.241 3.879 4.120 0.000 0.000 0.248 77 V C 2.204 178.252 176.094 -0.076 0.000 1.055 77 V CA 1.508 63.745 62.300 -0.106 0.000 1.049 77 V CB -0.339 31.433 31.823 -0.086 0.000 0.662 77 V HN 0.341 nan 8.190 nan 0.000 0.455 78 L N -0.352 120.849 121.223 -0.037 0.000 2.046 78 L HA -0.082 4.258 4.340 0.000 0.000 0.208 78 L C 1.913 178.879 176.870 0.160 0.000 1.077 78 L CA 1.020 55.902 54.840 0.070 0.000 0.747 78 L CB -0.580 41.560 42.059 0.135 0.000 0.896 78 L HN 0.392 nan 8.230 nan 0.000 0.432 82 F N 1.557 121.514 119.950 0.010 0.000 2.802 82 F HA 0.442 4.969 4.527 0.000 0.000 0.300 82 F C 1.790 177.601 175.800 0.018 0.000 1.168 82 F CA 0.896 58.910 58.000 0.023 0.000 1.433 82 F CB 0.156 39.173 39.000 0.028 0.000 1.115 82 F HN 0.276 nan 8.300 nan 0.000 0.582 83 A N -0.461 122.442 122.820 0.137 0.000 2.348 83 A HA 0.496 4.816 4.320 0.000 0.000 0.224 83 A C 1.854 179.472 177.584 0.056 0.000 1.227 83 A CA 0.506 52.595 52.037 0.087 0.000 0.885 83 A CB -0.781 18.259 19.000 0.065 0.000 0.933 83 A HN 0.451 nan 8.150 nan 0.000 0.506 84 G N -0.448 108.374 108.800 0.036 0.000 2.198 84 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 84 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 84 G C 0.421 175.328 174.900 0.012 0.000 1.042 84 G CA 0.633 45.743 45.100 0.017 0.000 0.791 84 G HN 0.571 nan 8.290 nan 0.000 0.502 85 Q N -1.170 118.637 119.800 0.011 0.000 2.282 85 Q HA 0.394 4.734 4.340 0.000 0.000 0.206 85 Q C 1.027 177.029 176.000 0.003 0.000 0.878 85 Q CA 0.120 55.935 55.803 0.020 0.000 0.944 85 Q CB 0.580 29.345 28.738 0.045 0.000 1.100 85 Q HN 0.624 nan 8.270 nan 0.000 0.509 86 L N 0.663 121.874 121.223 -0.020 0.000 2.325 86 L HA 0.247 4.587 4.340 0.000 0.000 0.278 86 L C 1.169 178.022 176.870 -0.029 0.000 1.023 86 L CA -0.616 54.205 54.840 -0.031 0.000 0.811 86 L CB 1.266 43.290 42.059 -0.058 0.000 1.249 86 L HN 0.007 nan 8.230 nan 0.000 0.431 87 E N 1.464 121.651 120.200 -0.022 0.000 2.077 87 E HA -0.121 4.229 4.350 0.000 0.000 0.193 87 E C 0.322 176.906 176.600 -0.026 0.000 0.989 87 E CA 1.311 57.699 56.400 -0.019 0.000 0.800 87 E CB 0.220 29.912 29.700 -0.013 0.000 0.746 87 E HN 0.379 nan 8.360 nan 0.000 0.452 88 K N 1.224 121.603 120.400 -0.035 0.000 2.274 88 K HA 0.277 4.597 4.320 0.000 0.000 0.262 88 K C -2.661 173.900 176.600 -0.065 0.000 0.961 88 K CA -2.115 54.147 56.287 -0.042 0.000 0.833 88 K CB 1.674 34.152 32.500 -0.036 0.000 1.102 88 K HN -0.247 nan 8.250 nan 0.000 0.436 89 P HA -0.055 nan 4.420 nan 0.000 0.269 89 P C -0.768 176.462 177.300 -0.117 0.000 1.209 89 P CA -0.645 62.384 63.100 -0.118 0.000 0.776 89 P CB 0.724 32.363 31.700 -0.102 0.000 0.876 90 V N -0.340 119.476 119.914 -0.164 0.000 2.904 90 V HA 0.371 4.491 4.120 0.000 0.000 0.305 90 V C -0.008 176.012 176.094 -0.124 0.000 1.067 90 V CA -0.655 61.564 62.300 -0.135 0.000 1.044 90 V CB 1.339 33.078 31.823 -0.139 0.000 1.050 90 V HN 0.369 nan 8.190 nan 0.000 0.475 91 D N 2.858 123.205 120.400 -0.088 0.000 2.393 91 D HA 0.350 4.990 4.640 0.000 0.000 0.232 91 D C -0.297 175.942 176.300 -0.102 0.000 1.192 91 D CA 0.063 54.024 54.000 -0.065 0.000 0.882 91 D CB 0.617 41.391 40.800 -0.043 0.000 1.038 91 D HN 0.580 nan 8.370 nan 0.000 0.499 92 V N 4.616 124.448 119.914 -0.137 0.000 2.509 92 V HA 0.191 4.311 4.120 0.000 0.000 0.284 92 V C 0.378 176.218 176.094 -0.422 0.000 1.047 92 V CA -0.774 61.345 62.300 -0.302 0.000 0.952 92 V CB 1.540 33.140 31.823 -0.372 0.000 0.988 92 V HN 0.451 nan 8.190 nan 0.000 0.469 93 Q N 4.374 123.954 119.800 -0.366 0.000 2.361 93 Q HA 0.406 4.747 4.340 0.000 0.000 0.250 93 Q C -0.874 174.918 176.000 -0.346 0.000 1.023 93 Q CA 0.197 55.849 55.803 -0.253 0.000 0.915 93 Q CB 0.697 29.357 28.738 -0.129 0.000 1.238 93 Q HN 0.579 nan 8.270 nan 0.000 0.451 94 F N 1.525 121.487 119.950 0.019 0.000 2.399 94 F HA 0.284 4.811 4.527 0.000 0.000 0.328 94 F C 1.167 176.966 175.800 -0.002 0.000 1.084 94 F CA -0.538 57.467 58.000 0.008 0.000 1.053 94 F CB 1.307 40.311 39.000 0.006 0.000 1.209 94 F HN 0.451 nan 8.300 nan 0.000 0.502 95 E N -0.307 120.014 120.200 0.202 0.000 2.469 95 E HA 0.584 4.935 4.350 0.000 0.000 0.237 95 E C -1.561 175.091 176.600 0.086 0.000 0.840 95 E CA -1.125 55.339 56.400 0.106 0.000 0.894 95 E CB 1.777 31.512 29.700 0.057 0.000 1.681 95 E HN 0.539 nan 8.360 nan 0.000 0.401 96 E N -0.121 120.106 120.200 0.045 0.000 2.293 96 E HA 0.553 4.903 4.350 0.000 0.000 0.270 96 E C -1.950 174.657 176.600 0.012 0.000 0.879 96 E CA -0.870 55.543 56.400 0.022 0.000 0.756 96 E CB 2.262 31.968 29.700 0.011 0.000 1.208 96 E HN 0.326 nan 8.360 nan 0.000 0.428 97 L N 1.946 123.170 121.223 0.002 0.000 2.543 97 L HA 0.463 4.803 4.340 0.000 0.000 0.265 97 L C 0.110 176.971 176.870 -0.015 0.000 0.945 97 L CA 0.466 55.304 54.840 -0.004 0.000 0.869 97 L CB 1.810 43.868 42.059 -0.002 0.000 1.294 97 L HN 0.651 nan 8.230 nan 0.000 0.405 98 G N 3.211 112.001 108.800 -0.016 0.000 2.379 98 G HA2 0.035 3.995 3.960 0.000 0.000 0.297 98 G HA3 0.035 3.995 3.960 0.000 0.000 0.297 98 G C 1.088 175.972 174.900 -0.027 0.000 1.004 98 G CA 1.006 46.092 45.100 -0.022 0.000 0.921 98 G HN 2.254 nan 8.290 nan 0.000 0.511 99 G N -2.573 106.214 108.800 -0.022 0.000 2.159 99 G HA2 -0.165 3.795 3.960 0.000 0.000 0.256 99 G HA3 -0.165 3.795 3.960 0.000 0.000 0.256 99 G C 0.265 175.145 174.900 -0.033 0.000 0.977 99 G CA 0.726 45.811 45.100 -0.025 0.000 0.652 99 G HN 1.347 nan 8.290 nan 0.000 0.531 100 L N 1.581 122.784 121.223 -0.034 0.000 2.334 100 L HA 0.591 4.931 4.340 0.000 0.000 0.273 100 L C -1.891 174.955 176.870 -0.041 0.000 1.013 100 L CA -2.529 52.285 54.840 -0.043 0.000 0.816 100 L CB 1.975 44.009 42.059 -0.043 0.000 1.278 100 L HN -0.135 nan 8.230 nan 0.000 0.431 101 P HA 0.134 nan 4.420 nan 0.000 0.271 101 P C -1.032 176.276 177.300 0.014 0.000 1.226 101 P CA -0.098 62.951 63.100 -0.086 0.000 0.765 101 P CB 0.921 32.427 31.700 -0.323 0.000 0.835 102 V N 1.867 121.852 119.914 0.118 0.000 2.960 102 V HA 0.556 4.676 4.120 0.000 0.000 0.315 102 V C 0.104 176.320 176.094 0.203 0.000 1.087 102 V CA -1.371 61.002 62.300 0.123 0.000 0.982 102 V CB 1.940 33.791 31.823 0.047 0.000 1.039 102 V HN 0.257 nan 8.190 nan 0.000 0.437 103 I N 2.138 122.765 120.570 0.095 0.000 2.371 103 I HA 0.336 4.507 4.170 0.000 0.000 0.290 103 I C 0.584 176.686 176.117 -0.025 0.000 1.028 103 I CA -0.249 61.048 61.300 -0.005 0.000 1.345 103 I CB 1.132 39.093 38.000 -0.064 0.000 1.407 103 I HN 0.744 nan 8.210 nan 0.000 0.501 104 K N 6.002 126.373 120.400 -0.049 0.000 2.448 104 K HA -0.040 4.280 4.320 0.000 0.000 0.278 104 K C 0.035 176.613 176.600 -0.038 0.000 1.009 104 K CA 0.290 56.556 56.287 -0.034 0.000 0.995 104 K CB 0.327 32.800 32.500 -0.044 0.000 0.917 104 K HN 0.641 nan 8.250 nan 0.000 0.481 105 D N 0.233 120.619 120.400 -0.024 0.000 3.079 105 D HA -0.201 4.439 4.640 0.000 0.000 0.214 105 D C -0.374 175.913 176.300 -0.022 0.000 1.145 105 D CA 1.303 55.290 54.000 -0.022 0.000 0.958 105 D CB -1.488 39.296 40.800 -0.026 0.000 1.117 105 D HN 0.688 nan 8.370 nan 0.000 0.416 106 A N 0.217 123.023 122.820 -0.024 0.000 2.520 106 A HA 0.232 4.552 4.320 0.000 0.000 0.235 106 A C 1.630 179.205 177.584 -0.016 0.000 1.065 106 A CA 0.275 52.298 52.037 -0.024 0.000 0.764 106 A CB 0.287 19.268 19.000 -0.032 0.000 1.002 106 A HN 0.194 nan 8.150 nan 0.000 0.502 107 L N 1.652 122.868 121.223 -0.012 0.000 2.043 107 L HA 0.101 4.441 4.340 0.000 0.000 0.212 107 L C 0.985 177.853 176.870 -0.003 0.000 1.075 107 L CA 2.701 57.539 54.840 -0.003 0.000 0.752 107 L CB -0.867 41.194 42.059 0.004 0.000 0.891 107 L HN 1.099 nan 8.230 nan 0.000 0.432 108 A N -1.474 121.339 122.820 -0.011 0.000 2.594 108 A HA 0.709 5.029 4.320 0.000 0.000 0.295 108 A C -1.231 176.338 177.584 -0.024 0.000 1.071 108 A CA -0.624 51.408 52.037 -0.008 0.000 0.685 108 A CB 1.075 20.079 19.000 0.006 0.000 1.285 108 A HN 0.270 nan 8.150 nan 0.000 0.405 109 Q N 0.236 120.027 119.800 -0.015 0.000 2.323 109 Q HA 0.705 5.045 4.340 0.000 0.000 0.271 109 Q C -1.609 174.385 176.000 -0.010 0.000 1.048 109 Q CA -0.267 55.524 55.803 -0.020 0.000 0.792 109 Q CB 2.754 31.486 28.738 -0.010 0.000 1.280 109 Q HN 0.620 nan 8.270 nan 0.000 0.441 110 I N 1.362 121.922 120.570 -0.016 0.000 2.500 110 I HA 0.297 4.467 4.170 0.000 0.000 0.286 110 I C -0.753 175.356 176.117 -0.013 0.000 1.063 110 I CA -0.412 60.891 61.300 0.005 0.000 1.062 110 I CB 2.222 40.249 38.000 0.045 0.000 1.223 110 I HN 0.440 nan 8.210 nan 0.000 0.435 111 S N 4.415 120.096 115.700 -0.032 0.000 2.489 111 S HA 0.661 5.131 4.470 0.000 0.000 0.291 111 S C -0.654 173.869 174.600 -0.128 0.000 1.151 111 S CA -0.527 57.629 58.200 -0.074 0.000 1.082 111 S CB 1.213 64.379 63.200 -0.056 0.000 1.019 111 S HN 0.622 nan 8.310 nan 0.000 0.492 112 C N 2.528 121.672 119.300 -0.259 0.000 2.898 112 C HA 0.602 5.062 4.460 0.000 0.000 0.304 112 C C -0.807 173.982 174.990 -0.336 0.000 1.237 112 C CA -1.166 57.639 59.018 -0.354 0.000 1.529 112 C CB 1.749 29.088 27.740 -0.668 0.000 2.021 112 C HN 0.667 nan 8.230 nan 0.000 0.474 113 Q N 1.299 120.972 119.800 -0.212 0.000 2.307 113 Q HA 0.428 4.768 4.340 0.000 0.000 0.262 113 Q C -0.586 175.362 176.000 -0.086 0.000 0.961 113 Q CA -0.395 55.330 55.803 -0.130 0.000 0.882 113 Q CB 1.945 30.645 28.738 -0.063 0.000 1.264 113 Q HN 0.618 nan 8.270 nan 0.000 0.446 114 V N 3.395 123.299 119.914 -0.017 0.000 2.485 114 V HA -0.019 4.101 4.120 0.000 0.000 0.287 114 V C 1.358 177.510 176.094 0.096 0.000 1.022 114 V CA 0.364 62.734 62.300 0.117 0.000 1.067 114 V CB 0.516 32.478 31.823 0.232 0.000 0.967 114 V HN 0.729 nan 8.190 nan 0.000 0.479 115 V N 1.481 121.456 119.914 0.101 0.000 3.645 115 V HA 0.405 4.525 4.120 0.000 0.000 0.275 115 V C 0.521 176.658 176.094 0.072 0.000 1.356 115 V CA 0.407 62.748 62.300 0.069 0.000 1.051 115 V CB -0.479 31.370 31.823 0.044 0.000 0.828 115 V HN 0.845 nan 8.190 nan 0.000 0.441 116 N N 0.010 118.767 118.700 0.096 0.000 2.598 116 N HA 0.394 5.134 4.740 0.000 0.000 0.263 116 N C -1.839 173.701 175.510 0.051 0.000 1.254 116 N CA -0.447 52.638 53.050 0.059 0.000 0.863 116 N CB 2.396 40.904 38.487 0.035 0.000 1.586 116 N HN 0.431 nan 8.380 nan 0.000 0.491 117 E N 2.541 122.725 120.200 -0.027 0.000 2.281 117 E HA 0.382 4.732 4.350 0.000 0.000 0.266 117 E C -1.902 174.593 176.600 -0.174 0.000 0.893 117 E CA -0.622 55.670 56.400 -0.180 0.000 0.798 117 E CB 1.614 31.217 29.700 -0.162 0.000 1.245 117 E HN 0.204 nan 8.360 nan 0.000 0.410 118 V N 4.521 124.310 119.914 -0.208 0.000 2.444 118 V HA 0.261 4.381 4.120 0.000 0.000 0.294 118 V C -0.086 175.923 176.094 -0.141 0.000 1.022 118 V CA -0.813 61.409 62.300 -0.130 0.000 0.850 118 V CB 1.499 33.274 31.823 -0.080 0.000 0.992 118 V HN 0.749 nan 8.190 nan 0.000 0.426 119 Q N 2.817 122.554 119.800 -0.105 0.000 2.314 119 Q HA 0.638 4.978 4.340 0.000 0.000 0.258 119 Q C -0.240 175.735 176.000 -0.042 0.000 0.954 119 Q CA -0.213 55.544 55.803 -0.076 0.000 0.890 119 Q CB 1.358 30.062 28.738 -0.057 0.000 1.210 119 Q HN 0.960 nan 8.270 nan 0.000 0.410 120 A N 3.825 126.637 122.820 -0.014 0.000 2.679 120 A HA 0.588 4.908 4.320 0.000 0.000 0.288 120 A C 0.274 177.876 177.584 0.030 0.000 1.160 120 A CA 0.085 52.123 52.037 0.000 0.000 0.763 120 A CB 0.482 19.480 19.000 -0.004 0.000 1.270 120 A HN 1.066 nan 8.150 nan 0.000 0.417 121 G N 2.177 110.986 108.800 0.016 0.000 2.651 121 G HA2 -0.375 3.585 3.960 0.000 0.000 0.315 121 G HA3 -0.375 3.585 3.960 0.000 0.000 0.315 121 G C 0.745 175.680 174.900 0.059 0.000 1.258 121 G CA 0.966 46.082 45.100 0.025 0.000 1.002 121 G HN 0.650 nan 8.290 nan 0.000 0.551 122 D N 1.107 121.575 120.400 0.114 0.000 2.354 122 D HA 0.103 4.743 4.640 0.000 0.000 0.216 122 D C 1.040 177.426 176.300 0.144 0.000 0.970 122 D CA 1.444 55.543 54.000 0.165 0.000 0.905 122 D CB -0.078 40.913 40.800 0.318 0.000 0.903 122 D HN 0.515 nan 8.370 nan 0.000 0.508 123 H N -2.623 116.448 119.070 0.002 0.000 2.949 123 H HA 0.472 5.028 4.556 -0.000 0.000 0.356 123 H C -0.605 174.703 175.328 -0.033 0.000 1.212 123 H CA -0.577 55.475 56.048 0.006 0.000 1.136 123 H CB 1.804 31.579 29.762 0.022 0.000 1.869 123 H HN -0.368 nan 8.280 nan 0.000 0.556 124 T N 2.103 116.686 114.554 0.048 0.000 2.824 124 T HA 0.435 4.785 4.350 0.000 0.000 0.282 124 T C -0.506 174.094 174.700 -0.167 0.000 0.993 124 T CA -0.792 61.224 62.100 -0.140 0.000 0.967 124 T CB 0.605 69.288 68.868 -0.308 0.000 0.960 124 T HN 0.226 nan 8.240 nan 0.000 0.441 125 L N 3.564 124.654 121.223 -0.221 0.000 2.260 125 L HA 0.503 4.843 4.340 0.000 0.000 0.289 125 L C -0.797 175.908 176.870 -0.275 0.000 1.057 125 L CA -0.642 54.119 54.840 -0.132 0.000 0.811 125 L CB 0.161 42.184 42.059 -0.060 0.000 1.184 125 L HN 0.571 nan 8.230 nan 0.000 0.429 126 F N 4.047 124.026 119.950 0.048 0.000 2.361 126 F HA 0.427 4.954 4.527 0.000 0.000 0.364 126 F C 0.471 176.387 175.800 0.193 0.000 1.120 126 F CA -0.394 57.671 58.000 0.108 0.000 1.102 126 F CB 0.834 39.889 39.000 0.093 0.000 1.183 126 F HN 0.290 nan 8.300 nan 0.000 0.476 127 I N 3.151 123.890 120.570 0.281 0.000 2.371 127 I HA 0.436 4.606 4.170 0.000 0.000 0.290 127 I C 0.673 176.948 176.117 0.263 0.000 1.028 127 I CA -0.133 61.306 61.300 0.232 0.000 1.345 127 I CB 0.860 38.928 38.000 0.114 0.000 1.407 127 I HN 0.680 nan 8.210 nan 0.000 0.501 128 G N 4.602 113.550 108.800 0.247 0.000 2.495 128 G HA2 0.415 4.375 3.960 0.000 0.000 0.318 128 G HA3 0.415 4.375 3.960 0.000 0.000 0.318 128 G C -1.190 173.723 174.900 0.021 0.000 1.257 128 G CA -0.459 44.684 45.100 0.072 0.000 0.962 128 G HN 0.631 nan 8.290 nan 0.000 0.483 129 E N 1.651 121.838 120.200 -0.021 0.000 2.200 129 E HA 0.372 4.722 4.350 0.000 0.000 0.283 129 E C -0.189 176.384 176.600 -0.045 0.000 1.015 129 E CA -0.568 55.822 56.400 -0.016 0.000 0.819 129 E CB 1.218 30.912 29.700 -0.009 0.000 1.081 129 E HN 0.179 nan 8.360 nan 0.000 0.397 130 V N 5.001 124.905 119.914 -0.016 0.000 2.521 130 V HA 0.005 4.125 4.120 0.000 0.000 0.286 130 V C 1.377 177.459 176.094 -0.020 0.000 1.034 130 V CA 0.734 63.024 62.300 -0.017 0.000 1.045 130 V CB 0.857 32.693 31.823 0.023 0.000 0.974 130 V HN 0.982 nan 8.190 nan 0.000 0.480 131 T N 0.438 114.972 114.554 -0.033 0.000 3.034 131 T HA 0.203 4.553 4.350 0.000 0.000 0.248 131 T C 0.199 174.889 174.700 -0.015 0.000 1.040 131 T CA 0.136 62.221 62.100 -0.025 0.000 1.107 131 T CB 0.212 69.059 68.868 -0.035 0.000 0.932 131 T HN 0.630 nan 8.240 nan 0.000 0.474 132 D N -0.365 120.026 120.400 -0.016 0.000 2.753 132 D HA 0.679 5.319 4.640 0.000 0.000 0.224 132 D C -1.472 174.828 176.300 -0.000 0.000 1.213 132 D CA -0.502 53.494 54.000 -0.007 0.000 0.833 132 D CB 2.440 43.233 40.800 -0.011 0.000 1.607 132 D HN 0.228 nan 8.370 nan 0.000 0.463 133 I N 1.243 121.817 120.570 0.006 0.000 2.619 133 I HA 0.426 4.596 4.170 0.000 0.000 0.292 133 I C -0.971 175.152 176.117 0.010 0.000 1.100 133 I CA -0.751 60.557 61.300 0.013 0.000 1.043 133 I CB 2.091 40.104 38.000 0.022 0.000 1.239 133 I HN 0.084 nan 8.210 nan 0.000 0.420 134 K N 5.793 126.198 120.400 0.009 0.000 2.482 134 K HA 0.722 5.042 4.320 0.000 0.000 0.251 134 K C -1.625 174.980 176.600 0.009 0.000 0.936 134 K CA -0.273 56.019 56.287 0.008 0.000 0.791 134 K CB 2.009 34.512 32.500 0.004 0.000 1.213 134 K HN 0.424 nan 8.250 nan 0.000 0.428 135 I N 2.047 122.623 120.570 0.011 0.000 2.646 135 I HA 0.482 4.652 4.170 0.000 0.000 0.299 135 I C -0.018 176.104 176.117 0.009 0.000 1.036 135 I CA -0.580 60.727 61.300 0.012 0.000 1.074 135 I CB 2.367 40.378 38.000 0.018 0.000 1.258 135 I HN 0.736 nan 8.210 nan 0.000 0.430 136 T N -0.593 113.966 114.554 0.008 0.000 2.888 136 T HA 0.451 4.801 4.350 0.000 0.000 0.288 136 T C -0.046 174.659 174.700 0.008 0.000 1.063 136 T CA -0.698 61.405 62.100 0.006 0.000 1.010 136 T CB 1.906 70.775 68.868 0.002 0.000 1.214 136 T HN 0.407 nan 8.240 nan 0.000 0.533 137 E N 0.579 120.783 120.200 0.007 0.000 2.423 137 E HA 0.184 4.534 4.350 0.000 0.000 0.198 137 E C 0.187 176.791 176.600 0.007 0.000 1.038 137 E CA -0.153 56.251 56.400 0.008 0.000 1.011 137 E CB 0.146 29.850 29.700 0.007 0.000 1.118 137 E HN 0.604 nan 8.360 nan 0.000 0.451 138 Q N 0.525 120.329 119.800 0.006 0.000 2.492 138 Q HA 0.083 4.423 4.340 0.000 0.000 0.238 138 Q C -0.108 175.898 176.000 0.010 0.000 1.045 138 Q CA 0.016 55.823 55.803 0.006 0.000 0.934 138 Q CB 0.702 29.442 28.738 0.003 0.000 1.276 138 Q HN 0.019 nan 8.270 nan 0.000 0.521 139 D N 2.025 122.432 120.400 0.011 0.000 2.304 139 D HA 0.217 4.857 4.640 0.000 0.000 0.247 139 D C -2.218 174.095 176.300 0.023 0.000 1.089 139 D CA -1.361 52.649 54.000 0.016 0.000 0.910 139 D CB 0.788 41.598 40.800 0.015 0.000 1.199 139 D HN 0.249 nan 8.370 nan 0.000 0.426 140 P HA 0.159 nan 4.420 nan 0.000 0.282 140 P C -0.298 177.041 177.300 0.066 0.000 1.249 140 P CA -0.775 62.352 63.100 0.045 0.000 0.806 140 P CB 0.944 32.674 31.700 0.049 0.000 0.984 141 L N 3.682 124.950 121.223 0.076 0.000 2.410 141 L HA 0.193 4.533 4.340 0.000 0.000 0.273 141 L C -0.522 176.461 176.870 0.188 0.000 1.152 141 L CA 0.369 55.284 54.840 0.126 0.000 0.855 141 L CB -0.544 41.579 42.059 0.107 0.000 1.129 141 L HN 0.235 nan 8.230 nan 0.000 0.463 142 L N 4.987 126.365 121.223 0.259 0.000 2.333 142 L HA 0.543 4.883 4.340 0.000 0.000 0.269 142 L C -1.105 176.028 176.870 0.438 0.000 1.010 142 L CA -0.673 54.334 54.840 0.277 0.000 0.818 142 L CB 1.788 43.959 42.059 0.188 0.000 1.306 142 L HN 0.487 nan 8.230 nan 0.000 0.430 143 F N 2.508 122.559 119.950 0.168 0.000 2.539 143 F HA 0.672 5.199 4.527 -0.000 0.000 0.318 143 F C -1.265 174.638 175.800 0.173 0.000 1.135 143 F CA -0.867 57.200 58.000 0.111 0.000 0.915 143 F CB 1.612 40.618 39.000 0.011 0.000 1.176 143 F HN 0.242 nan 8.300 nan 0.000 0.440 144 F N 3.848 123.550 119.950 -0.412 0.000 2.635 144 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 144 F C 0.196 175.758 175.800 -0.397 0.000 1.119 144 F CA -0.659 57.130 58.000 -0.351 0.000 1.000 144 F CB 1.861 40.662 39.000 -0.333 0.000 1.278 144 F HN 0.377 nan 8.300 nan 0.000 0.446 145 S N 3.742 118.723 115.700 -1.198 0.000 3.549 145 S HA -0.073 4.397 4.470 0.000 0.000 0.366 145 S C 1.093 175.341 174.600 -0.588 0.000 1.012 145 S CA 1.681 59.339 58.200 -0.903 0.000 1.141 145 S CB -1.742 60.901 63.200 -0.928 0.000 0.910 145 S HN 2.372 nan 8.310 nan 0.000 0.471 146 G N -0.494 107.850 108.800 -0.761 0.000 2.162 146 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 146 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 146 G C -0.149 174.387 174.900 -0.606 0.000 0.976 146 G CA 0.907 45.631 45.100 -0.626 0.000 0.655 146 G HN 0.663 nan 8.290 nan 0.000 0.533 147 K N -0.987 118.990 120.400 -0.705 0.000 2.395 147 K HA 0.570 4.890 4.320 0.000 0.000 0.247 147 K C -0.811 175.609 176.600 -0.299 0.000 0.973 147 K CA -1.027 55.041 56.287 -0.364 0.000 0.828 147 K CB 1.457 33.838 32.500 -0.198 0.000 1.272 147 K HN 0.044 nan 8.250 nan 0.000 0.439 148 Y N 1.417 121.748 120.300 0.051 0.000 2.319 148 Y HA 0.178 4.728 4.550 -0.000 0.000 0.328 148 Y C 0.793 176.614 175.900 -0.130 0.000 1.133 148 Y CA 0.382 58.556 58.100 0.123 0.000 1.265 148 Y CB 0.595 39.130 38.460 0.125 0.000 1.218 148 Y HN 0.357 nan 8.280 nan 0.000 0.508 149 H N 0.941 120.169 119.070 0.263 0.000 2.960 149 H HA 0.442 4.998 4.556 0.000 0.000 0.338 149 H C -1.103 174.296 175.328 0.118 0.000 1.261 149 H CA -1.002 55.133 56.048 0.146 0.000 1.136 149 H CB 2.245 32.067 29.762 0.100 0.000 1.875 149 H HN 0.585 nan 8.280 nan 0.000 0.550 150 Q N 0.658 120.588 119.800 0.218 0.000 2.451 150 Q HA 0.410 4.750 4.340 0.000 0.000 0.281 150 Q C -0.564 175.482 176.000 0.076 0.000 1.099 150 Q CA -0.969 54.904 55.803 0.118 0.000 0.806 150 Q CB 3.199 31.985 28.738 0.079 0.000 1.419 150 Q HN 0.326 nan 8.270 nan 0.000 0.427 151 L N 1.502 122.749 121.223 0.040 0.000 2.453 151 L HA 0.222 4.562 4.340 0.000 0.000 0.272 151 L C 0.317 177.190 176.870 0.006 0.000 1.182 151 L CA -0.325 54.519 54.840 0.007 0.000 0.858 151 L CB 0.456 42.516 42.059 0.002 0.000 1.120 151 L HN 0.696 nan 8.230 nan 0.000 0.474 152 A N 4.465 127.279 122.820 -0.010 0.000 2.520 152 A HA 0.172 4.492 4.320 0.000 0.000 0.245 152 A C 0.047 177.628 177.584 -0.005 0.000 1.072 152 A CA 0.098 52.131 52.037 -0.007 0.000 0.761 152 A CB 0.192 19.181 19.000 -0.019 0.000 1.004 152 A HN 0.818 nan 8.150 nan 0.000 0.499 153 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.803 55.803 -0.000 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