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_G 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 0.070 0.000 2.045 2 D CA 0.000 54.025 54.000 0.041 0.000 0.868 2 D CB 0.000 40.823 40.800 0.038 0.000 0.688 3 D N -0.084 120.352 120.400 0.060 0.000 2.158 3 D HA -0.133 4.508 4.640 0.001 0.000 0.197 3 D C 1.728 178.114 176.300 0.144 0.000 0.995 3 D CA 1.029 55.090 54.000 0.101 0.000 0.846 3 D CB 0.046 40.886 40.800 0.066 0.000 0.941 3 D HN 0.264 nan 8.370 nan 0.000 0.456 4 R N -0.070 120.483 120.500 0.087 0.000 2.081 4 R HA -0.111 4.229 4.340 0.001 0.000 0.235 4 R C 2.204 178.540 176.300 0.061 0.000 1.131 4 R CA 0.807 56.945 56.100 0.063 0.000 0.960 4 R CB -0.376 29.946 30.300 0.036 0.000 0.856 4 R HN 0.140 nan 8.270 nan 0.000 0.436 5 L N 0.190 121.457 121.223 0.072 0.000 2.056 5 L HA -0.093 4.247 4.340 0.001 0.000 0.207 5 L C 1.938 178.859 176.870 0.085 0.000 1.078 5 L CA 1.626 56.502 54.840 0.061 0.000 0.749 5 L CB -0.728 41.367 42.059 0.062 0.000 0.901 5 L HN 0.205 nan 8.230 nan 0.000 0.433 6 F N 0.517 120.463 119.950 -0.006 0.000 2.069 6 F HA -0.248 4.279 4.527 0.001 0.000 0.298 6 F C 2.633 178.430 175.800 -0.005 0.000 1.113 6 F CA 1.932 59.929 58.000 -0.006 0.000 1.214 6 F CB -0.335 38.663 39.000 -0.004 0.000 0.978 6 F HN -0.003 nan 8.300 nan 0.000 0.474 7 R N 0.068 120.571 120.500 0.005 0.000 2.081 7 R HA -0.174 4.166 4.340 0.001 0.000 0.235 7 R C 1.992 178.208 176.300 -0.139 0.000 1.131 7 R CA 1.438 57.485 56.100 -0.088 0.000 0.960 7 R CB -0.573 29.755 30.300 0.047 0.000 0.856 7 R HN 0.337 nan 8.270 nan 0.000 0.436 8 N N 0.743 119.386 118.700 -0.095 0.000 2.104 8 N HA -0.096 4.644 4.740 0.001 0.000 0.190 8 N C 0.809 176.229 175.510 -0.150 0.000 1.024 8 N CA 1.156 54.137 53.050 -0.114 0.000 0.853 8 N CB -0.453 37.990 38.487 -0.073 0.000 1.008 8 N HN 0.180 nan 8.380 nan 0.000 0.424 12 K N 0.345 120.654 120.400 -0.151 0.000 2.439 12 K HA 0.197 4.517 4.320 0.001 0.000 0.197 12 K C -0.011 176.774 176.600 0.308 0.000 1.041 12 K CA -0.257 56.028 56.287 -0.003 0.000 0.970 12 K CB -0.093 32.429 32.500 0.035 0.000 0.773 12 K HN 0.349 nan 8.250 nan 0.000 0.479 13 F N 1.954 121.957 119.950 0.089 0.000 2.375 13 F HA 0.334 4.861 4.527 0.000 0.000 0.362 13 F C 0.137 176.055 175.800 0.197 0.000 1.129 13 F CA -1.459 56.614 58.000 0.121 0.000 1.154 13 F CB 0.320 39.347 39.000 0.045 0.000 1.205 13 F HN -0.067 nan 8.300 nan 0.000 0.513 14 A N 4.409 127.131 122.820 -0.162 0.000 2.462 14 A HA 0.542 4.862 4.320 0.001 0.000 0.243 14 A C 0.182 177.585 177.584 -0.302 0.000 1.076 14 A CA 0.490 52.470 52.037 -0.095 0.000 0.773 14 A CB -0.061 18.793 19.000 -0.243 0.000 1.010 14 A HN 0.859 nan 8.150 nan 0.000 0.493 15 T N -0.520 114.033 114.554 -0.001 0.000 2.864 15 T HA 0.705 5.056 4.350 0.001 0.000 0.299 15 T C 0.448 175.226 174.700 0.130 0.000 1.166 15 T CA -0.124 62.008 62.100 0.053 0.000 1.007 15 T CB 1.130 70.114 68.868 0.194 0.000 1.219 15 T HN 1.370 nan 8.240 nan 0.000 0.506 16 G N -0.211 108.666 108.800 0.129 0.000 2.583 16 G HA2 0.526 4.486 3.960 0.001 0.000 0.275 16 G HA3 0.526 4.486 3.960 0.001 0.000 0.275 16 G C -0.905 174.091 174.900 0.161 0.000 1.342 16 G CA -0.536 44.649 45.100 0.141 0.000 1.030 16 G HN 1.005 nan 8.290 nan 0.000 0.520 17 V N -0.303 119.685 119.914 0.123 0.000 2.686 17 V HA 0.608 4.728 4.120 0.001 0.000 0.306 17 V C 0.216 176.328 176.094 0.029 0.000 1.065 17 V CA -0.306 62.052 62.300 0.096 0.000 0.894 17 V CB 1.583 33.496 31.823 0.151 0.000 1.004 17 V HN 1.212 nan 8.190 nan 0.000 0.424 18 T N 1.490 116.038 114.554 -0.011 0.000 2.942 18 T HA 0.838 5.188 4.350 0.001 0.000 0.289 18 T C -0.910 173.748 174.700 -0.070 0.000 1.044 18 T CA -0.739 61.311 62.100 -0.082 0.000 1.023 18 T CB 2.017 70.767 68.868 -0.196 0.000 1.123 18 T HN 0.374 nan 8.240 nan 0.000 0.512 19 V N 2.770 122.610 119.914 -0.124 0.000 2.448 19 V HA 0.447 4.567 4.120 0.001 0.000 0.295 19 V C -0.323 175.653 176.094 -0.196 0.000 1.025 19 V CA -1.064 61.119 62.300 -0.196 0.000 0.859 19 V CB 1.415 33.001 31.823 -0.394 0.000 0.988 19 V HN 0.784 nan 8.190 nan 0.000 0.431 20 I N 4.662 125.135 120.570 -0.162 0.000 2.342 20 I HA 0.441 4.611 4.170 0.001 0.000 0.291 20 I C 0.613 176.651 176.117 -0.132 0.000 1.010 20 I CA 0.164 61.395 61.300 -0.116 0.000 1.308 20 I CB 1.267 39.188 38.000 -0.132 0.000 1.400 20 I HN 0.786 nan 8.210 nan 0.000 0.488 21 T N 1.742 116.250 114.554 -0.077 0.000 2.908 21 T HA 0.763 5.113 4.350 0.001 0.000 0.290 21 T C -0.193 174.493 174.700 -0.022 0.000 1.034 21 T CA -0.703 61.349 62.100 -0.080 0.000 1.010 21 T CB 2.729 71.542 68.868 -0.090 0.000 1.068 21 T HN 0.627 nan 8.240 nan 0.000 0.481 22 T N -0.088 114.448 114.554 -0.031 0.000 2.762 22 T HA 0.513 4.864 4.350 0.001 0.000 0.301 22 T C -2.115 172.569 174.700 -0.027 0.000 1.299 22 T CA -0.670 61.421 62.100 -0.016 0.000 1.005 22 T CB 2.041 70.909 68.868 0.001 0.000 1.377 22 T HN 0.885 nan 8.240 nan 0.000 0.504 23 E N 1.770 121.959 120.200 -0.019 0.000 2.234 23 E HA 0.568 4.919 4.350 0.001 0.000 0.266 23 E C -1.952 174.662 176.600 0.022 0.000 0.877 23 E CA -0.740 55.647 56.400 -0.021 0.000 0.758 23 E CB 1.716 31.376 29.700 -0.067 0.000 1.170 23 E HN 0.382 nan 8.360 nan 0.000 0.415 24 L N 5.317 126.581 121.223 0.070 0.000 2.457 24 L HA 0.372 4.713 4.340 0.001 0.000 0.266 24 L C -0.986 175.913 176.870 0.049 0.000 0.979 24 L CA -0.280 54.593 54.840 0.055 0.000 0.857 24 L CB 0.772 42.865 42.059 0.057 0.000 1.213 24 L HN 0.645 nan 8.230 nan 0.000 0.418 25 N N 4.448 123.158 118.700 0.017 0.000 2.667 25 N HA -0.228 4.513 4.740 0.001 0.000 0.263 25 N C 1.047 176.558 175.510 0.002 0.000 1.038 25 N CA 1.235 54.291 53.050 0.009 0.000 0.749 25 N CB -0.713 37.782 38.487 0.014 0.000 0.892 25 N HN 1.189 nan 8.380 nan 0.000 0.546 26 G N -1.084 107.707 108.800 -0.016 0.000 2.640 26 G HA2 -0.293 3.667 3.960 0.001 0.000 0.226 26 G HA3 -0.293 3.667 3.960 0.001 0.000 0.226 26 G C 0.259 175.119 174.900 -0.067 0.000 1.222 26 G CA 0.741 45.821 45.100 -0.034 0.000 0.729 26 G HN 1.305 nan 8.290 nan 0.000 0.516 27 A N 0.760 123.544 122.820 -0.060 0.000 2.409 27 A HA 0.639 4.959 4.320 0.001 0.000 0.262 27 A C 0.430 177.858 177.584 -0.259 0.000 1.113 27 A CA 0.408 52.352 52.037 -0.155 0.000 0.790 27 A CB 0.925 19.857 19.000 -0.113 0.000 1.046 27 A HN 1.223 nan 8.150 nan 0.000 0.496 28 V N 5.226 124.903 119.914 -0.394 0.000 2.432 28 V HA 0.270 4.390 4.120 0.001 0.000 0.275 28 V C 0.053 175.821 176.094 -0.542 0.000 1.043 28 V CA -0.209 61.814 62.300 -0.462 0.000 0.925 28 V CB 0.579 31.947 31.823 -0.759 0.000 0.985 28 V HN 0.893 nan 8.190 nan 0.000 0.466 29 H N 2.806 121.807 119.070 -0.115 0.000 2.572 29 H HA 0.712 5.268 4.556 0.001 0.000 0.359 29 H C 0.220 175.538 175.328 -0.018 0.000 1.134 29 H CA -0.162 55.879 56.048 -0.012 0.000 1.187 29 H CB 2.494 32.246 29.762 -0.017 0.000 1.597 29 H HN 0.814 nan 8.280 nan 0.000 0.524 33 A N 2.594 125.420 122.820 0.010 0.000 2.520 33 A HA 0.770 5.091 4.320 0.001 0.000 0.298 33 A C 0.333 177.944 177.584 0.045 0.000 1.051 33 A CA -0.786 51.270 52.037 0.031 0.000 0.690 33 A CB 1.146 20.173 19.000 0.045 0.000 1.281 33 A HN 0.786 nan 8.150 nan 0.000 0.402 34 N N 0.826 119.567 118.700 0.069 0.000 2.181 34 N HA 0.144 4.884 4.740 0.001 0.000 0.207 34 N C 0.436 176.067 175.510 0.202 0.000 1.182 34 N CA 0.662 53.793 53.050 0.134 0.000 0.893 34 N CB 0.562 39.121 38.487 0.119 0.000 1.032 34 N HN 0.723 nan 8.380 nan 0.000 0.513 35 A N 0.946 123.865 122.820 0.165 0.000 2.981 35 A HA 0.426 4.747 4.320 0.001 0.000 0.280 35 A C -0.797 176.920 177.584 0.223 0.000 1.743 35 A CA -0.469 51.660 52.037 0.153 0.000 1.430 35 A CB -1.310 17.742 19.000 0.086 0.000 1.085 35 A HN 0.445 nan 8.150 nan 0.000 0.597 39 V N 2.662 122.529 119.914 -0.078 0.000 2.854 39 V HA 0.528 4.649 4.120 0.001 0.000 0.236 39 V C 0.827 176.909 176.094 -0.020 0.000 1.157 39 V CA 0.943 63.215 62.300 -0.048 0.000 1.187 39 V CB 0.942 32.747 31.823 -0.031 0.000 0.949 39 V HN 0.801 nan 8.190 nan 0.000 0.488 40 S N -1.384 114.312 115.700 -0.006 0.000 2.541 40 S HA 0.498 4.969 4.470 0.001 0.000 0.271 40 S C -0.223 174.382 174.600 0.009 0.000 1.133 40 S CA -0.425 57.776 58.200 0.002 0.000 0.876 40 S CB 2.028 65.231 63.200 0.005 0.000 1.105 40 S HN 0.124 nan 8.310 nan 0.000 0.470 41 L N 3.523 124.751 121.223 0.009 0.000 2.200 41 L HA 0.578 4.919 4.340 0.001 0.000 0.200 41 L C -0.136 176.740 176.870 0.011 0.000 1.072 41 L CA 1.211 56.058 54.840 0.012 0.000 0.787 41 L CB -0.080 41.986 42.059 0.011 0.000 0.957 41 L HN 0.640 nan 8.230 nan 0.000 0.459 42 N N 1.545 120.250 118.700 0.008 0.000 2.573 42 N HA 0.380 5.120 4.740 0.001 0.000 0.262 42 N C -2.443 173.071 175.510 0.007 0.000 1.029 42 N CA -0.937 52.118 53.050 0.008 0.000 0.882 42 N CB 1.183 39.673 38.487 0.006 0.000 1.204 42 N HN 0.203 nan 8.380 nan 0.000 0.519 43 P HA 0.238 nan 4.420 nan 0.000 0.275 43 P C -0.486 176.821 177.300 0.012 0.000 1.266 43 P CA -0.389 62.716 63.100 0.009 0.000 0.793 43 P CB 1.455 33.160 31.700 0.009 0.000 1.074 44 K N 0.709 121.117 120.400 0.013 0.000 2.278 44 K HA 0.332 4.653 4.320 0.001 0.000 0.289 44 K C -0.268 176.346 176.600 0.023 0.000 1.080 44 K CA 0.069 56.367 56.287 0.018 0.000 0.934 44 K CB -0.373 32.138 32.500 0.018 0.000 1.093 44 K HN 0.324 nan 8.250 nan 0.000 0.459 45 L N 2.511 123.750 121.223 0.026 0.000 2.370 45 L HA 0.648 4.988 4.340 0.001 0.000 0.266 45 L C -0.546 176.349 176.870 0.042 0.000 1.002 45 L CA -1.217 53.644 54.840 0.035 0.000 0.818 45 L CB 1.913 43.990 42.059 0.029 0.000 1.325 45 L HN 0.223 nan 8.230 nan 0.000 0.418 46 V N 2.216 122.177 119.914 0.078 0.000 3.160 46 V HA 0.630 4.750 4.120 0.001 0.000 0.310 46 V C -1.265 174.915 176.094 0.142 0.000 1.181 46 V CA -0.645 61.710 62.300 0.091 0.000 1.047 46 V CB 3.209 35.184 31.823 0.254 0.000 1.068 46 V HN 0.618 nan 8.190 nan 0.000 0.441 47 L N 2.108 123.383 121.223 0.087 0.000 2.472 47 L HA 0.880 5.221 4.340 0.001 0.000 0.260 47 L C -2.012 174.967 176.870 0.181 0.000 0.963 47 L CA -0.414 54.517 54.840 0.151 0.000 0.829 47 L CB 2.086 44.167 42.059 0.036 0.000 1.348 47 L HN 0.533 nan 8.230 nan 0.000 0.408 48 V N 2.703 122.736 119.914 0.198 0.000 2.823 48 V HA 0.693 4.813 4.120 0.001 0.000 0.312 48 V C -0.788 175.393 176.094 0.145 0.000 1.072 48 V CA -0.147 62.240 62.300 0.146 0.000 0.937 48 V CB 2.496 34.303 31.823 -0.027 0.000 1.013 48 V HN 0.855 nan 8.190 nan 0.000 0.430 49 S N 5.751 121.542 115.700 0.152 0.000 2.530 49 S HA 0.738 5.208 4.470 0.001 0.000 0.322 49 S C -1.004 173.783 174.600 0.311 0.000 1.085 49 S CA -0.476 57.839 58.200 0.192 0.000 1.096 49 S CB 0.640 63.903 63.200 0.105 0.000 0.988 49 S HN 0.543 nan 8.310 nan 0.000 0.466 50 I N 3.957 124.720 120.570 0.321 0.000 2.433 50 I HA 0.462 4.633 4.170 0.001 0.000 0.292 50 I C 0.987 177.056 176.117 -0.080 0.000 1.001 50 I CA -0.540 60.883 61.300 0.206 0.000 1.119 50 I CB 1.876 40.009 38.000 0.222 0.000 1.289 50 I HN 0.741 nan 8.210 nan 0.000 0.438 51 G N 3.530 112.060 108.800 -0.450 0.000 2.554 51 G HA2 0.092 4.053 3.960 0.001 0.000 0.238 51 G HA3 0.092 4.053 3.960 0.001 0.000 0.238 51 G C 0.847 175.556 174.900 -0.319 0.000 1.259 51 G CA -0.280 44.302 45.100 -0.864 0.000 0.843 51 G HN 0.878 nan 8.290 nan 0.000 0.582 52 E N 0.676 120.721 120.200 -0.258 0.000 2.268 52 E HA -0.096 4.254 4.350 0.001 0.000 0.195 52 E C 1.505 178.065 176.600 -0.068 0.000 0.995 52 E CA 0.908 57.244 56.400 -0.106 0.000 0.836 52 E CB 0.037 29.694 29.700 -0.072 0.000 0.763 52 E HN 0.453 nan 8.360 nan 0.000 0.491 53 K N 0.630 120.982 120.400 -0.079 0.000 2.404 53 K HA 0.238 4.558 4.320 0.001 0.000 0.194 53 K C 0.128 176.708 176.600 -0.033 0.000 1.023 53 K CA 0.316 56.578 56.287 -0.043 0.000 1.094 53 K CB 0.892 33.373 32.500 -0.031 0.000 0.841 53 K HN 0.170 nan 8.250 nan 0.000 0.523 54 A N 1.560 124.354 122.820 -0.043 0.000 2.366 54 A HA 0.197 4.518 4.320 0.001 0.000 0.272 54 A C -0.172 177.400 177.584 -0.020 0.000 1.135 54 A CA -0.327 51.696 52.037 -0.023 0.000 0.804 54 A CB 0.233 19.219 19.000 -0.023 0.000 1.064 54 A HN 0.165 nan 8.150 nan 0.000 0.499 58 E N 1.104 121.301 120.200 -0.005 0.000 2.153 58 E HA -0.217 4.134 4.350 0.001 0.000 0.194 58 E C 1.111 177.670 176.600 -0.069 0.000 0.988 58 E CA 1.110 57.501 56.400 -0.015 0.000 0.811 58 E CB -0.231 29.455 29.700 -0.023 0.000 0.746 58 E HN 0.466 nan 8.360 nan 0.000 0.466 59 K N 0.988 121.310 120.400 -0.130 0.000 2.032 59 K HA -0.068 4.253 4.320 0.001 0.000 0.209 59 K C 2.405 178.918 176.600 -0.146 0.000 1.048 59 K CA 1.192 57.379 56.287 -0.167 0.000 0.927 59 K CB -0.419 31.935 32.500 -0.243 0.000 0.712 59 K HN 0.307 nan 8.250 nan 0.000 0.441 60 I N 1.253 121.685 120.570 -0.229 0.000 2.353 60 I HA -0.245 3.926 4.170 0.001 0.000 0.248 60 I C 2.580 178.582 176.117 -0.190 0.000 1.119 60 I CA 0.961 62.069 61.300 -0.319 0.000 1.417 60 I CB -0.264 37.261 38.000 -0.791 0.000 1.078 60 I HN 0.210 nan 8.210 nan 0.000 0.421 61 Q N 0.400 120.155 119.800 -0.075 0.000 2.096 61 Q HA -0.282 4.058 4.340 0.001 0.000 0.204 61 Q C 2.249 178.278 176.000 0.048 0.000 0.982 61 Q CA 1.747 57.613 55.803 0.105 0.000 0.850 61 Q CB -0.074 28.753 28.738 0.148 0.000 0.901 61 Q HN 0.591 nan 8.270 nan 0.000 0.422 62 Q N -0.470 119.332 119.800 0.002 0.000 2.062 62 Q HA -0.100 4.240 4.340 0.001 0.000 0.196 62 Q C 2.315 178.313 176.000 -0.003 0.000 0.967 62 Q CA 1.535 57.337 55.803 -0.001 0.000 0.832 62 Q CB -0.000 28.728 28.738 -0.016 0.000 0.899 62 Q HN 0.362 nan 8.270 nan 0.000 0.442 63 S N 0.470 116.158 115.700 -0.019 0.000 2.428 63 S HA -0.082 4.388 4.470 0.001 0.000 0.230 63 S C 0.754 175.353 174.600 -0.002 0.000 1.014 63 S CA 0.495 58.687 58.200 -0.013 0.000 0.957 63 S CB 0.014 63.202 63.200 -0.021 0.000 0.784 63 S HN 0.190 nan 8.310 nan 0.000 0.499 64 K N 1.098 121.503 120.400 0.008 0.000 3.069 64 K HA -0.174 4.147 4.320 0.001 0.000 0.267 64 K C -0.368 176.246 176.600 0.024 0.000 1.082 64 K CA 1.482 57.792 56.287 0.038 0.000 0.782 64 K CB -2.006 30.520 32.500 0.043 0.000 1.230 64 K HN 0.916 nan 8.250 nan 0.000 0.488 65 K N -0.807 119.602 120.400 0.014 0.000 2.575 65 K HA 0.579 4.899 4.320 0.001 0.000 0.279 65 K C -0.936 175.695 176.600 0.051 0.000 0.969 65 K CA -1.093 55.179 56.287 -0.026 0.000 0.868 65 K CB 1.930 34.400 32.500 -0.051 0.000 1.457 65 K HN 0.044 nan 8.250 nan 0.000 0.426 66 Y N -2.140 118.126 120.300 -0.057 0.000 2.604 66 Y HA 0.724 5.275 4.550 0.001 0.000 0.331 66 Y C -2.044 173.831 175.900 -0.042 0.000 1.158 66 Y CA -1.083 56.975 58.100 -0.069 0.000 1.056 66 Y CB 1.130 39.531 38.460 -0.098 0.000 1.330 66 Y HN 0.877 nan 8.280 nan 0.000 0.457 67 A N 1.725 124.623 122.820 0.131 0.000 2.350 67 A HA 0.813 5.133 4.320 0.001 0.000 0.324 67 A C -1.551 176.104 177.584 0.118 0.000 1.118 67 A CA -0.931 51.142 52.037 0.059 0.000 0.783 67 A CB 1.422 20.423 19.000 0.001 0.000 1.236 67 A HN 0.820 nan 8.150 nan 0.000 0.457 68 V N 3.379 123.324 119.914 0.051 0.000 2.347 68 V HA 0.268 4.388 4.120 0.001 0.000 0.280 68 V C -0.397 175.615 176.094 -0.137 0.000 1.021 68 V CA -0.826 61.422 62.300 -0.088 0.000 0.847 68 V CB 1.159 32.823 31.823 -0.265 0.000 0.990 68 V HN 0.834 nan 8.190 nan 0.000 0.444 69 N N 5.774 124.390 118.700 -0.139 0.000 2.527 69 N HA 0.429 5.170 4.740 0.001 0.000 0.236 69 N C -0.428 175.006 175.510 -0.128 0.000 0.999 69 N CA -0.314 52.667 53.050 -0.114 0.000 0.935 69 N CB 1.928 40.358 38.487 -0.096 0.000 1.132 69 N HN 0.568 nan 8.380 nan 0.000 0.511 70 I N 2.830 123.325 120.570 -0.125 0.000 2.533 70 I HA 0.050 4.221 4.170 0.001 0.000 0.284 70 I C 0.645 176.737 176.117 -0.042 0.000 1.109 70 I CA -0.118 61.127 61.300 -0.093 0.000 1.412 70 I CB 0.491 38.445 38.000 -0.076 0.000 1.396 70 I HN 0.222 nan 8.210 nan 0.000 0.543 71 L N 6.323 127.535 121.223 -0.019 0.000 2.326 71 L HA 0.247 4.587 4.340 0.001 0.000 0.278 71 L C 0.842 177.720 176.870 0.013 0.000 1.092 71 L CA -0.275 54.565 54.840 -0.001 0.000 0.810 71 L CB 1.227 43.295 42.059 0.015 0.000 1.153 71 L HN 0.722 nan 8.230 nan 0.000 0.439 72 S N 1.601 117.303 115.700 0.004 0.000 2.645 72 S HA 0.055 4.525 4.470 0.001 0.000 0.266 72 S C 0.776 175.382 174.600 0.011 0.000 1.258 72 S CA -0.400 57.804 58.200 0.008 0.000 0.990 72 S CB 1.286 64.485 63.200 -0.002 0.000 0.967 72 S HN 0.755 nan 8.310 nan 0.000 0.556 73 Q N -0.072 119.737 119.800 0.017 0.000 2.248 73 Q HA -0.180 4.161 4.340 0.001 0.000 0.208 73 Q C 0.316 176.310 176.000 -0.009 0.000 0.984 73 Q CA 1.818 57.631 55.803 0.017 0.000 0.875 73 Q CB -0.226 28.524 28.738 0.019 0.000 0.910 73 Q HN 0.740 nan 8.270 nan 0.000 0.433 74 D N -0.344 120.046 120.400 -0.016 0.000 2.319 74 D HA -0.015 4.625 4.640 0.001 0.000 0.230 74 D C 0.182 176.455 176.300 -0.045 0.000 1.094 74 D CA 0.499 54.481 54.000 -0.030 0.000 0.856 74 D CB 0.346 41.131 40.800 -0.024 0.000 0.915 74 D HN 0.338 nan 8.370 nan 0.000 0.517 75 Q N -0.221 119.549 119.800 -0.051 0.000 2.141 75 Q HA 0.128 4.468 4.340 0.001 0.000 0.248 75 Q C 1.424 177.368 176.000 -0.094 0.000 0.834 75 Q CA -0.160 55.611 55.803 -0.053 0.000 1.096 75 Q CB 0.964 29.688 28.738 -0.025 0.000 1.189 75 Q HN 0.022 nan 8.270 nan 0.000 0.471 76 K N 0.364 120.664 120.400 -0.168 0.000 2.097 76 K HA -0.121 4.199 4.320 0.001 0.000 0.206 76 K C 1.597 178.038 176.600 -0.266 0.000 1.049 76 K CA 1.197 57.275 56.287 -0.349 0.000 0.933 76 K CB 0.195 32.448 32.500 -0.412 0.000 0.717 76 K HN 0.077 nan 8.250 nan 0.000 0.442 77 V N 1.541 121.362 119.914 -0.156 0.000 2.427 77 V HA -0.226 3.894 4.120 0.001 0.000 0.248 77 V C 2.195 178.239 176.094 -0.084 0.000 1.051 77 V CA 1.454 63.687 62.300 -0.112 0.000 1.048 77 V CB -0.334 31.434 31.823 -0.090 0.000 0.666 77 V HN 0.336 nan 8.190 nan 0.000 0.456 78 L N -0.281 120.915 121.223 -0.044 0.000 2.056 78 L HA -0.072 4.269 4.340 0.001 0.000 0.207 78 L C 1.895 178.851 176.870 0.142 0.000 1.078 78 L CA 0.929 55.802 54.840 0.055 0.000 0.749 78 L CB -0.519 41.618 42.059 0.130 0.000 0.901 78 L HN 0.383 nan 8.230 nan 0.000 0.433 82 F N 1.565 121.526 119.950 0.017 0.000 2.802 82 F HA 0.450 4.977 4.527 0.001 0.000 0.300 82 F C 1.779 177.594 175.800 0.025 0.000 1.168 82 F CA 0.872 58.891 58.000 0.030 0.000 1.433 82 F CB 0.137 39.159 39.000 0.036 0.000 1.115 82 F HN 0.266 nan 8.300 nan 0.000 0.582 83 A N -0.450 122.452 122.820 0.137 0.000 2.308 83 A HA 0.507 4.828 4.320 0.001 0.000 0.217 83 A C 1.858 179.476 177.584 0.057 0.000 1.216 83 A CA 0.519 52.610 52.037 0.089 0.000 0.864 83 A CB -0.787 18.255 19.000 0.070 0.000 0.902 83 A HN 0.471 nan 8.150 nan 0.000 0.499 84 G N -0.649 108.173 108.800 0.036 0.000 2.160 84 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 84 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 84 G C 0.431 175.338 174.900 0.011 0.000 1.022 84 G CA 0.591 45.702 45.100 0.019 0.000 0.741 84 G HN 0.552 nan 8.290 nan 0.000 0.508 85 Q N -1.085 118.719 119.800 0.007 0.000 2.247 85 Q HA 0.414 4.755 4.340 0.001 0.000 0.211 85 Q C 1.085 177.084 176.000 -0.001 0.000 0.861 85 Q CA 0.048 55.860 55.803 0.016 0.000 0.949 85 Q CB 0.588 29.352 28.738 0.043 0.000 1.115 85 Q HN 0.595 nan 8.270 nan 0.000 0.507 86 L N 0.574 121.782 121.223 -0.025 0.000 2.334 86 L HA 0.229 4.570 4.340 0.001 0.000 0.275 86 L C 1.228 178.081 176.870 -0.029 0.000 1.036 86 L CA -0.585 54.235 54.840 -0.034 0.000 0.807 86 L CB 1.184 43.204 42.059 -0.064 0.000 1.231 86 L HN 0.024 nan 8.230 nan 0.000 0.438 87 E N 1.412 121.598 120.200 -0.023 0.000 2.110 87 E HA -0.144 4.206 4.350 0.001 0.000 0.193 87 E C 0.247 176.832 176.600 -0.026 0.000 0.988 87 E CA 1.295 57.684 56.400 -0.019 0.000 0.804 87 E CB 0.130 29.821 29.700 -0.014 0.000 0.745 87 E HN 0.399 nan 8.360 nan 0.000 0.458 88 K N 0.558 120.936 120.400 -0.036 0.000 2.482 88 K HA 0.348 4.668 4.320 0.001 0.000 0.251 88 K C -2.932 173.629 176.600 -0.065 0.000 0.936 88 K CA -1.902 54.360 56.287 -0.042 0.000 0.791 88 K CB 2.116 34.596 32.500 -0.033 0.000 1.213 88 K HN -0.296 nan 8.250 nan 0.000 0.428 89 P HA 0.084 nan 4.420 nan 0.000 0.278 89 P C -0.575 176.651 177.300 -0.123 0.000 1.238 89 P CA -0.851 62.173 63.100 -0.127 0.000 0.794 89 P CB 0.875 32.501 31.700 -0.124 0.000 0.955 90 V N -0.826 118.987 119.914 -0.169 0.000 2.924 90 V HA 0.199 4.320 4.120 0.001 0.000 0.305 90 V C 0.207 176.232 176.094 -0.116 0.000 1.073 90 V CA -0.454 61.764 62.300 -0.137 0.000 1.098 90 V CB 0.483 32.215 31.823 -0.152 0.000 1.000 90 V HN 0.430 nan 8.190 nan 0.000 0.484 91 D N 3.148 123.500 120.400 -0.080 0.000 2.352 91 D HA 0.332 4.973 4.640 0.001 0.000 0.245 91 D C -0.245 176.000 176.300 -0.093 0.000 1.224 91 D CA 0.051 54.018 54.000 -0.054 0.000 0.879 91 D CB 0.702 41.482 40.800 -0.034 0.000 1.057 91 D HN 0.594 nan 8.370 nan 0.000 0.491 92 V N 4.672 124.511 119.914 -0.126 0.000 2.509 92 V HA 0.187 4.307 4.120 0.001 0.000 0.284 92 V C 0.380 176.217 176.094 -0.427 0.000 1.047 92 V CA -0.774 61.338 62.300 -0.313 0.000 0.952 92 V CB 1.579 33.142 31.823 -0.433 0.000 0.988 92 V HN 0.470 nan 8.190 nan 0.000 0.469 93 Q N 4.300 123.874 119.800 -0.378 0.000 2.361 93 Q HA 0.407 4.748 4.340 0.001 0.000 0.250 93 Q C -1.019 174.770 176.000 -0.352 0.000 1.023 93 Q CA 0.173 55.824 55.803 -0.253 0.000 0.915 93 Q CB 0.721 29.382 28.738 -0.129 0.000 1.238 93 Q HN 0.570 nan 8.270 nan 0.000 0.451 94 F N 1.700 121.663 119.950 0.021 0.000 2.422 94 F HA 0.263 4.790 4.527 0.001 0.000 0.333 94 F C 1.117 176.917 175.800 0.000 0.000 1.095 94 F CA -0.579 57.427 58.000 0.010 0.000 1.038 94 F CB 1.353 40.358 39.000 0.009 0.000 1.156 94 F HN 0.462 nan 8.300 nan 0.000 0.483 95 E N 0.178 120.498 120.200 0.199 0.000 2.504 95 E HA 0.579 4.930 4.350 0.001 0.000 0.235 95 E C -1.469 175.188 176.600 0.095 0.000 0.827 95 E CA -1.105 55.360 56.400 0.109 0.000 0.903 95 E CB 1.818 31.552 29.700 0.058 0.000 1.622 95 E HN 0.563 nan 8.360 nan 0.000 0.392 96 E N -0.061 120.169 120.200 0.050 0.000 2.293 96 E HA 0.526 4.877 4.350 0.001 0.000 0.270 96 E C -2.059 174.550 176.600 0.014 0.000 0.879 96 E CA -0.872 55.544 56.400 0.027 0.000 0.756 96 E CB 2.055 31.764 29.700 0.015 0.000 1.208 96 E HN 0.342 nan 8.360 nan 0.000 0.428 97 L N 3.053 124.278 121.223 0.004 0.000 2.580 97 L HA 0.476 4.816 4.340 0.001 0.000 0.266 97 L C 0.087 176.949 176.870 -0.014 0.000 0.955 97 L CA 0.698 55.536 54.840 -0.003 0.000 0.886 97 L CB 1.740 43.798 42.059 -0.001 0.000 1.263 97 L HN 0.683 nan 8.230 nan 0.000 0.406 98 G N 3.116 111.907 108.800 -0.015 0.000 2.258 98 G HA2 0.040 4.001 3.960 0.001 0.000 0.274 98 G HA3 0.040 4.001 3.960 0.001 0.000 0.274 98 G C 1.095 175.979 174.900 -0.026 0.000 1.021 98 G CA 0.922 46.009 45.100 -0.022 0.000 0.798 98 G HN 2.245 nan 8.290 nan 0.000 0.507 99 G N -2.462 106.325 108.800 -0.021 0.000 2.157 99 G HA2 -0.142 3.819 3.960 0.001 0.000 0.248 99 G HA3 -0.142 3.819 3.960 0.001 0.000 0.248 99 G C 0.232 175.114 174.900 -0.030 0.000 0.979 99 G CA 0.657 45.743 45.100 -0.023 0.000 0.650 99 G HN 1.373 nan 8.290 nan 0.000 0.529 100 L N 1.815 123.019 121.223 -0.031 0.000 2.334 100 L HA 0.589 4.929 4.340 0.001 0.000 0.276 100 L C -1.905 174.945 176.870 -0.033 0.000 1.014 100 L CA -2.514 52.303 54.840 -0.038 0.000 0.815 100 L CB 2.134 44.171 42.059 -0.037 0.000 1.268 100 L HN -0.128 nan 8.230 nan 0.000 0.428 101 P HA 0.157 nan 4.420 nan 0.000 0.271 101 P C -1.144 176.176 177.300 0.033 0.000 1.220 101 P CA -0.101 62.960 63.100 -0.064 0.000 0.768 101 P CB 1.061 32.583 31.700 -0.296 0.000 0.848 102 V N 1.297 121.296 119.914 0.142 0.000 3.040 102 V HA 0.550 4.670 4.120 0.001 0.000 0.312 102 V C -0.031 176.181 176.094 0.197 0.000 1.115 102 V CA -1.325 61.052 62.300 0.128 0.000 0.998 102 V CB 1.967 33.820 31.823 0.050 0.000 1.042 102 V HN 0.263 nan 8.190 nan 0.000 0.433 103 I N 2.140 122.760 120.570 0.083 0.000 2.325 103 I HA 0.334 4.505 4.170 0.001 0.000 0.291 103 I C 0.643 176.740 176.117 -0.032 0.000 1.019 103 I CA -0.245 61.044 61.300 -0.019 0.000 1.302 103 I CB 1.089 39.044 38.000 -0.075 0.000 1.401 103 I HN 0.726 nan 8.210 nan 0.000 0.485 104 K N 5.821 126.188 120.400 -0.055 0.000 2.489 104 K HA -0.082 4.239 4.320 0.001 0.000 0.278 104 K C 0.018 176.593 176.600 -0.041 0.000 1.000 104 K CA 0.475 56.739 56.287 -0.038 0.000 1.012 104 K CB 0.298 32.770 32.500 -0.047 0.000 0.903 104 K HN 0.657 nan 8.250 nan 0.000 0.485 105 D N -0.086 120.299 120.400 -0.026 0.000 3.028 105 D HA -0.196 4.445 4.640 0.001 0.000 0.207 105 D C -0.334 175.953 176.300 -0.022 0.000 1.100 105 D CA 1.333 55.319 54.000 -0.023 0.000 0.995 105 D CB -1.422 39.361 40.800 -0.027 0.000 1.108 105 D HN 0.694 nan 8.370 nan 0.000 0.421 106 A N 0.151 122.957 122.820 -0.024 0.000 2.507 106 A HA 0.254 4.575 4.320 0.001 0.000 0.235 106 A C 1.633 179.207 177.584 -0.017 0.000 1.070 106 A CA 0.341 52.364 52.037 -0.024 0.000 0.768 106 A CB 0.256 19.237 19.000 -0.031 0.000 1.011 106 A HN 0.211 nan 8.150 nan 0.000 0.502 107 L N 1.480 122.695 121.223 -0.013 0.000 2.042 107 L HA 0.164 4.504 4.340 0.001 0.000 0.210 107 L C 0.954 177.820 176.870 -0.006 0.000 1.076 107 L CA 2.637 57.474 54.840 -0.006 0.000 0.749 107 L CB -0.815 41.245 42.059 0.002 0.000 0.893 107 L HN 1.083 nan 8.230 nan 0.000 0.432 108 A N -1.299 121.511 122.820 -0.017 0.000 2.594 108 A HA 0.703 5.023 4.320 0.001 0.000 0.295 108 A C -1.241 176.324 177.584 -0.031 0.000 1.071 108 A CA -0.633 51.395 52.037 -0.015 0.000 0.685 108 A CB 1.036 20.033 19.000 -0.006 0.000 1.285 108 A HN 0.277 nan 8.150 nan 0.000 0.405 109 Q N 0.360 120.148 119.800 -0.021 0.000 2.337 109 Q HA 0.711 5.052 4.340 0.001 0.000 0.270 109 Q C -1.514 174.475 176.000 -0.017 0.000 1.043 109 Q CA -0.267 55.520 55.803 -0.025 0.000 0.794 109 Q CB 2.716 31.446 28.738 -0.012 0.000 1.281 109 Q HN 0.613 nan 8.270 nan 0.000 0.446 110 I N 1.490 122.046 120.570 -0.024 0.000 2.497 110 I HA 0.276 4.446 4.170 0.001 0.000 0.284 110 I C -0.732 175.371 176.117 -0.024 0.000 1.060 110 I CA -0.402 60.894 61.300 -0.006 0.000 1.071 110 I CB 2.073 40.087 38.000 0.023 0.000 1.216 110 I HN 0.445 nan 8.210 nan 0.000 0.442 111 S N 4.432 120.107 115.700 -0.040 0.000 2.508 111 S HA 0.644 5.114 4.470 0.001 0.000 0.284 111 S C -0.576 173.944 174.600 -0.132 0.000 1.192 111 S CA -0.503 57.649 58.200 -0.080 0.000 1.070 111 S CB 1.168 64.335 63.200 -0.057 0.000 1.004 111 S HN 0.621 nan 8.310 nan 0.000 0.493 112 C N 2.553 121.700 119.300 -0.254 0.000 2.898 112 C HA 0.583 5.044 4.460 0.001 0.000 0.304 112 C C -0.850 173.946 174.990 -0.323 0.000 1.237 112 C CA -1.140 57.668 59.018 -0.350 0.000 1.529 112 C CB 1.830 29.147 27.740 -0.704 0.000 2.021 112 C HN 0.677 nan 8.230 nan 0.000 0.474 113 Q N 1.367 121.043 119.800 -0.206 0.000 2.322 113 Q HA 0.419 4.759 4.340 0.001 0.000 0.265 113 Q C -0.594 175.362 176.000 -0.074 0.000 0.985 113 Q CA -0.400 55.330 55.803 -0.121 0.000 0.849 113 Q CB 1.966 30.669 28.738 -0.059 0.000 1.274 113 Q HN 0.623 nan 8.270 nan 0.000 0.449 114 V N 3.298 123.212 119.914 -0.001 0.000 2.540 114 V HA -0.037 4.083 4.120 0.001 0.000 0.297 114 V C 1.361 177.514 176.094 0.098 0.000 1.024 114 V CA 0.449 62.826 62.300 0.129 0.000 1.105 114 V CB 0.372 32.336 31.823 0.234 0.000 0.938 114 V HN 0.735 nan 8.190 nan 0.000 0.482 115 V N 1.220 121.196 119.914 0.104 0.000 3.604 115 V HA 0.420 4.541 4.120 0.001 0.000 0.277 115 V C 0.502 176.640 176.094 0.074 0.000 1.399 115 V CA 0.321 62.663 62.300 0.071 0.000 1.034 115 V CB -0.427 31.423 31.823 0.045 0.000 0.824 115 V HN 0.854 nan 8.190 nan 0.000 0.439 116 N N -0.220 118.541 118.700 0.100 0.000 2.504 116 N HA 0.382 5.122 4.740 0.001 0.000 0.268 116 N C -1.776 173.769 175.510 0.058 0.000 1.184 116 N CA -0.473 52.616 53.050 0.064 0.000 0.875 116 N CB 2.456 40.965 38.487 0.037 0.000 1.630 116 N HN 0.338 nan 8.380 nan 0.000 0.486 117 E N 1.474 121.664 120.200 -0.017 0.000 2.234 117 E HA 0.457 4.807 4.350 0.001 0.000 0.266 117 E C -1.411 175.096 176.600 -0.155 0.000 0.877 117 E CA -0.786 55.515 56.400 -0.165 0.000 0.758 117 E CB 2.736 32.340 29.700 -0.159 0.000 1.170 117 E HN 0.159 nan 8.360 nan 0.000 0.415 118 V N 3.387 123.179 119.914 -0.204 0.000 2.447 118 V HA 0.170 4.291 4.120 0.001 0.000 0.292 118 V C -0.210 175.795 176.094 -0.147 0.000 1.021 118 V CA -0.832 61.389 62.300 -0.131 0.000 0.850 118 V CB 1.611 33.385 31.823 -0.082 0.000 1.005 118 V HN 0.662 nan 8.190 nan 0.000 0.426 119 Q N 2.940 122.671 119.800 -0.115 0.000 2.332 119 Q HA 0.600 4.940 4.340 0.001 0.000 0.263 119 Q C -0.164 175.806 176.000 -0.051 0.000 0.979 119 Q CA -0.021 55.730 55.803 -0.086 0.000 0.885 119 Q CB 1.263 29.963 28.738 -0.064 0.000 1.218 119 Q HN 0.967 nan 8.270 nan 0.000 0.405 120 A N 3.996 126.802 122.820 -0.024 0.000 2.679 120 A HA 0.579 4.899 4.320 0.001 0.000 0.288 120 A C 0.277 177.873 177.584 0.019 0.000 1.160 120 A CA 0.060 52.092 52.037 -0.008 0.000 0.763 120 A CB 0.490 19.483 19.000 -0.011 0.000 1.270 120 A HN 1.094 nan 8.150 nan 0.000 0.417 121 G N 2.362 111.165 108.800 0.005 0.000 2.651 121 G HA2 -0.391 3.569 3.960 0.001 0.000 0.315 121 G HA3 -0.391 3.569 3.960 0.001 0.000 0.315 121 G C 0.763 175.688 174.900 0.043 0.000 1.258 121 G CA 1.094 46.201 45.100 0.012 0.000 1.002 121 G HN 0.669 nan 8.290 nan 0.000 0.551 122 D N 0.784 121.238 120.400 0.090 0.000 2.271 122 D HA 0.052 4.693 4.640 0.001 0.000 0.207 122 D C 1.135 177.501 176.300 0.111 0.000 0.983 122 D CA 1.718 55.802 54.000 0.140 0.000 0.878 122 D CB -0.094 40.898 40.800 0.320 0.000 0.920 122 D HN 0.550 nan 8.370 nan 0.000 0.479 123 H N -2.626 116.441 119.070 -0.006 0.000 2.894 123 H HA 0.494 5.051 4.556 0.001 0.000 0.368 123 H C -0.580 174.719 175.328 -0.048 0.000 1.181 123 H CA -0.586 55.460 56.048 -0.004 0.000 1.146 123 H CB 1.869 31.640 29.762 0.015 0.000 1.839 123 H HN -0.359 nan 8.280 nan 0.000 0.557 124 T N 2.374 116.945 114.554 0.029 0.000 2.792 124 T HA 0.397 4.747 4.350 0.001 0.000 0.280 124 T C -0.308 174.264 174.700 -0.213 0.000 0.990 124 T CA -0.792 61.202 62.100 -0.176 0.000 0.960 124 T CB 0.458 69.114 68.868 -0.355 0.000 0.939 124 T HN 0.225 nan 8.240 nan 0.000 0.439 125 L N 3.788 124.874 121.223 -0.229 0.000 2.281 125 L HA 0.462 4.802 4.340 0.001 0.000 0.285 125 L C -0.723 175.975 176.870 -0.287 0.000 1.074 125 L CA -0.494 54.260 54.840 -0.144 0.000 0.817 125 L CB 0.031 42.048 42.059 -0.070 0.000 1.168 125 L HN 0.573 nan 8.230 nan 0.000 0.434 126 F N 4.032 124.004 119.950 0.037 0.000 2.361 126 F HA 0.431 4.958 4.527 0.001 0.000 0.364 126 F C 0.429 176.340 175.800 0.186 0.000 1.117 126 F CA -0.427 57.629 58.000 0.094 0.000 1.071 126 F CB 0.924 39.959 39.000 0.060 0.000 1.188 126 F HN 0.288 nan 8.300 nan 0.000 0.464 127 I N 3.224 123.967 120.570 0.289 0.000 2.352 127 I HA 0.405 4.576 4.170 0.001 0.000 0.290 127 I C 0.685 176.958 176.117 0.259 0.000 1.036 127 I CA -0.067 61.371 61.300 0.230 0.000 1.336 127 I CB 0.728 38.796 38.000 0.114 0.000 1.407 127 I HN 0.686 nan 8.210 nan 0.000 0.497 128 G N 4.818 113.763 108.800 0.242 0.000 2.530 128 G HA2 0.387 4.347 3.960 0.001 0.000 0.316 128 G HA3 0.387 4.347 3.960 0.001 0.000 0.316 128 G C -1.031 173.873 174.900 0.008 0.000 1.298 128 G CA -0.459 44.675 45.100 0.057 0.000 0.948 128 G HN 0.629 nan 8.290 nan 0.000 0.486 129 E N 1.865 122.051 120.200 -0.024 0.000 2.259 129 E HA 0.338 4.688 4.350 0.001 0.000 0.281 129 E C -0.102 176.468 176.600 -0.050 0.000 1.037 129 E CA -0.546 55.843 56.400 -0.019 0.000 0.854 129 E CB 1.096 30.790 29.700 -0.010 0.000 1.051 129 E HN 0.186 nan 8.360 nan 0.000 0.409 130 V N 4.905 124.805 119.914 -0.022 0.000 2.508 130 V HA 0.016 4.137 4.120 0.001 0.000 0.281 130 V C 1.356 177.436 176.094 -0.024 0.000 1.041 130 V CA 0.617 62.902 62.300 -0.025 0.000 1.016 130 V CB 0.881 32.713 31.823 0.014 0.000 0.984 130 V HN 0.973 nan 8.190 nan 0.000 0.478 131 T N 0.067 114.599 114.554 -0.037 0.000 3.023 131 T HA 0.230 4.581 4.350 0.001 0.000 0.249 131 T C 0.148 174.837 174.700 -0.017 0.000 1.050 131 T CA 0.091 62.175 62.100 -0.026 0.000 1.088 131 T CB 0.188 69.036 68.868 -0.035 0.000 0.946 131 T HN 0.641 nan 8.240 nan 0.000 0.480 132 D N -0.369 120.020 120.400 -0.018 0.000 2.837 132 D HA 0.663 5.304 4.640 0.001 0.000 0.220 132 D C -1.576 174.721 176.300 -0.005 0.000 1.236 132 D CA -0.458 53.536 54.000 -0.010 0.000 0.838 132 D CB 2.334 43.126 40.800 -0.013 0.000 1.647 132 D HN 0.211 nan 8.370 nan 0.000 0.486 133 I N 1.305 121.876 120.570 0.002 0.000 2.686 133 I HA 0.438 4.608 4.170 0.001 0.000 0.295 133 I C -0.988 175.132 176.117 0.006 0.000 1.114 133 I CA -0.726 60.579 61.300 0.008 0.000 1.038 133 I CB 2.098 40.108 38.000 0.017 0.000 1.238 133 I HN 0.075 nan 8.210 nan 0.000 0.420 134 K N 5.654 126.057 120.400 0.005 0.000 2.443 134 K HA 0.739 5.060 4.320 0.001 0.000 0.252 134 K C -1.625 174.978 176.600 0.005 0.000 0.933 134 K CA -0.259 56.030 56.287 0.004 0.000 0.792 134 K CB 1.927 34.428 32.500 0.002 0.000 1.185 134 K HN 0.430 nan 8.250 nan 0.000 0.425 135 I N 2.148 122.722 120.570 0.007 0.000 2.689 135 I HA 0.471 4.642 4.170 0.001 0.000 0.299 135 I C -0.177 175.944 176.117 0.006 0.000 1.059 135 I CA -0.613 60.692 61.300 0.009 0.000 1.055 135 I CB 2.416 40.425 38.000 0.014 0.000 1.243 135 I HN 0.756 nan 8.210 nan 0.000 0.425 136 T N -0.241 114.316 114.554 0.005 0.000 2.888 136 T HA 0.446 4.797 4.350 0.001 0.000 0.288 136 T C -0.121 174.583 174.700 0.007 0.000 1.063 136 T CA -0.713 61.389 62.100 0.004 0.000 1.010 136 T CB 1.987 70.856 68.868 0.001 0.000 1.214 136 T HN 0.406 nan 8.240 nan 0.000 0.533 137 E N 0.745 120.948 120.200 0.005 0.000 2.411 137 E HA 0.191 4.541 4.350 0.001 0.000 0.204 137 E C 0.111 176.715 176.600 0.006 0.000 1.059 137 E CA -0.150 56.254 56.400 0.007 0.000 1.112 137 E CB 0.213 29.916 29.700 0.006 0.000 1.168 137 E HN 0.602 nan 8.360 nan 0.000 0.445 138 Q N 0.407 120.211 119.800 0.006 0.000 2.382 138 Q HA 0.131 4.472 4.340 0.001 0.000 0.229 138 Q C -0.137 175.870 176.000 0.010 0.000 1.006 138 Q CA -0.217 55.590 55.803 0.006 0.000 0.916 138 Q CB 0.824 29.564 28.738 0.003 0.000 1.235 138 Q HN 0.021 nan 8.270 nan 0.000 0.512 139 D N 1.859 122.266 120.400 0.011 0.000 2.304 139 D HA 0.255 4.895 4.640 0.001 0.000 0.247 139 D C -2.243 174.071 176.300 0.024 0.000 1.089 139 D CA -1.342 52.667 54.000 0.016 0.000 0.910 139 D CB 0.865 41.674 40.800 0.016 0.000 1.199 139 D HN 0.248 nan 8.370 nan 0.000 0.426 140 P HA 0.222 nan 4.420 nan 0.000 0.290 140 P C -0.481 176.861 177.300 0.070 0.000 1.275 140 P CA -0.835 62.293 63.100 0.047 0.000 0.841 140 P CB 1.134 32.864 31.700 0.050 0.000 1.042 141 L N 3.378 124.651 121.223 0.083 0.000 2.416 141 L HA 0.224 4.564 4.340 0.001 0.000 0.272 141 L C -0.497 176.490 176.870 0.194 0.000 1.161 141 L CA 0.324 55.247 54.840 0.138 0.000 0.845 141 L CB -0.517 41.619 42.059 0.127 0.000 1.119 141 L HN 0.248 nan 8.230 nan 0.000 0.464 142 L N 4.792 126.173 121.223 0.264 0.000 2.341 142 L HA 0.535 4.876 4.340 0.001 0.000 0.267 142 L C -1.158 175.975 176.870 0.439 0.000 1.009 142 L CA -0.683 54.324 54.840 0.278 0.000 0.819 142 L CB 1.877 44.054 42.059 0.196 0.000 1.323 142 L HN 0.475 nan 8.230 nan 0.000 0.425 143 F N 2.376 122.432 119.950 0.177 0.000 2.539 143 F HA 0.669 5.196 4.527 0.001 0.000 0.318 143 F C -1.231 174.696 175.800 0.212 0.000 1.135 143 F CA -0.824 57.252 58.000 0.128 0.000 0.915 143 F CB 1.697 40.705 39.000 0.014 0.000 1.176 143 F HN 0.236 nan 8.300 nan 0.000 0.440 144 F N 4.003 123.733 119.950 -0.367 0.000 2.622 144 F HA 0.385 4.912 4.527 0.001 0.000 0.318 144 F C 0.214 175.809 175.800 -0.341 0.000 1.135 144 F CA -0.566 57.267 58.000 -0.278 0.000 1.015 144 F CB 1.808 40.648 39.000 -0.267 0.000 1.275 144 F HN 0.384 nan 8.300 nan 0.000 0.457 145 S N 3.866 118.910 115.700 -1.093 0.000 3.581 145 S HA -0.085 4.386 4.470 0.001 0.000 0.354 145 S C 1.090 175.352 174.600 -0.563 0.000 1.059 145 S CA 1.837 59.512 58.200 -0.875 0.000 1.060 145 S CB -1.661 60.946 63.200 -0.990 0.000 0.908 145 S HN 2.500 nan 8.310 nan 0.000 0.475 146 G N -0.500 107.877 108.800 -0.706 0.000 2.162 146 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 146 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 146 G C -0.163 174.313 174.900 -0.708 0.000 0.976 146 G CA 0.904 45.648 45.100 -0.593 0.000 0.655 146 G HN 0.684 nan 8.290 nan 0.000 0.533 147 K N -0.916 118.954 120.400 -0.882 0.000 2.385 147 K HA 0.567 4.887 4.320 0.001 0.000 0.248 147 K C -0.724 175.551 176.600 -0.542 0.000 0.955 147 K CA -1.038 54.917 56.287 -0.553 0.000 0.816 147 K CB 1.492 33.796 32.500 -0.326 0.000 1.250 147 K HN 0.045 nan 8.250 nan 0.000 0.434 148 Y N 1.273 121.536 120.300 -0.062 0.000 2.336 148 Y HA 0.156 4.707 4.550 0.001 0.000 0.331 148 Y C 0.824 176.618 175.900 -0.175 0.000 1.211 148 Y CA 0.531 58.679 58.100 0.079 0.000 1.346 148 Y CB 0.562 39.097 38.460 0.126 0.000 1.271 148 Y HN 0.367 nan 8.280 nan 0.000 0.538 149 H N 0.551 119.774 119.070 0.255 0.000 2.960 149 H HA 0.396 4.953 4.556 0.001 0.000 0.323 149 H C -1.172 174.223 175.328 0.112 0.000 1.326 149 H CA -0.974 55.156 56.048 0.135 0.000 1.124 149 H CB 2.118 31.931 29.762 0.085 0.000 1.853 149 H HN 0.604 nan 8.280 nan 0.000 0.536 150 Q N 0.681 120.612 119.800 0.217 0.000 2.433 150 Q HA 0.442 4.783 4.340 0.001 0.000 0.279 150 Q C -0.447 175.593 176.000 0.066 0.000 1.105 150 Q CA -1.024 54.849 55.803 0.116 0.000 0.815 150 Q CB 3.113 31.899 28.738 0.081 0.000 1.403 150 Q HN 0.323 nan 8.270 nan 0.000 0.435 151 L N 1.332 122.575 121.223 0.033 0.000 2.456 151 L HA 0.262 4.603 4.340 0.001 0.000 0.272 151 L C 0.312 177.182 176.870 -0.001 0.000 1.189 151 L CA -0.383 54.456 54.840 -0.001 0.000 0.846 151 L CB 0.447 42.504 42.059 -0.003 0.000 1.111 151 L HN 0.685 nan 8.230 nan 0.000 0.475 152 A N 3.888 126.697 122.820 -0.019 0.000 2.477 152 A HA 0.241 4.562 4.320 0.001 0.000 0.246 152 A C -0.033 177.544 177.584 -0.011 0.000 1.078 152 A CA -0.009 52.019 52.037 -0.014 0.000 0.770 152 A CB 0.288 19.272 19.000 -0.027 0.000 1.011 152 A HN 0.813 nan 8.150 nan 0.000 0.494 153 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 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