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 3lqn_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKDEFQQIFV KDLMISSEKV AHVQIGNGLE HALLVLVKSG YSAIPVLDPM DATA SEQUENCE YKLHGLISTA MILDGILGLE RIEFERLEEM KVEQVMKQDI PVLKLEDSFA DATA SEQUENCE KALEMTIDHP FICAVNEDGY FEGILTRRAI LKLLNKKV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.314 177.300 0.023 0.000 1.155 5 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 5 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 6 K N 0.833 121.235 120.400 0.004 0.000 2.283 6 K HA -0.115 4.150 4.320 -0.091 0.000 0.202 6 K C 0.915 177.570 176.600 0.092 0.000 1.048 6 K CA 1.981 58.280 56.287 0.020 0.000 0.948 6 K CB -0.034 32.418 32.500 -0.080 0.000 0.742 6 K HN 0.304 nan 8.250 nan 0.000 0.458 7 D N 0.350 120.776 120.400 0.043 0.000 2.084 7 D HA -0.151 4.434 4.640 -0.091 0.000 0.194 7 D C 1.727 178.044 176.300 0.028 0.000 0.990 7 D CA 1.166 55.186 54.000 0.034 0.000 0.826 7 D CB 0.013 40.816 40.800 0.004 0.000 0.971 7 D HN 0.188 nan 8.370 nan 0.000 0.453 8 E N 0.092 120.299 120.200 0.011 0.000 2.033 8 E HA -0.210 4.085 4.350 -0.091 0.000 0.199 8 E C 2.004 178.589 176.600 -0.024 0.000 1.011 8 E CA 0.754 57.135 56.400 -0.032 0.000 0.815 8 E CB -0.522 29.149 29.700 -0.047 0.000 0.755 8 E HN 0.343 nan 8.360 nan 0.000 0.451 9 F N 2.304 122.175 119.950 -0.132 0.000 2.063 9 F HA -0.317 4.162 4.527 -0.080 0.000 0.298 9 F C 2.752 178.547 175.800 -0.008 0.000 1.109 9 F CA 2.631 60.559 58.000 -0.120 0.000 1.212 9 F CB -0.248 38.719 39.000 -0.055 0.000 0.973 9 F HN 0.100 nan 8.300 nan 0.000 0.480 10 Q N -0.188 119.839 119.800 0.377 0.000 2.119 10 Q HA -0.224 4.062 4.340 -0.091 0.000 0.201 10 Q C 1.650 177.697 176.000 0.077 0.000 0.972 10 Q CA 1.611 57.588 55.803 0.290 0.000 0.847 10 Q CB -0.724 28.182 28.738 0.280 0.000 0.903 10 Q HN 0.589 nan 8.270 nan 0.000 0.433 11 Q N 0.411 120.167 119.800 -0.074 0.000 2.280 11 Q HA 0.304 4.589 4.340 -0.091 0.000 0.202 11 Q C -0.386 175.299 176.000 -0.523 0.000 0.903 11 Q CA -0.115 55.488 55.803 -0.333 0.000 0.948 11 Q CB 0.487 29.096 28.738 -0.215 0.000 1.058 11 Q HN 0.391 nan 8.270 nan 0.000 0.493 12 I N 1.321 121.700 120.570 -0.319 0.000 2.339 12 I HA 0.260 4.375 4.170 -0.091 0.000 0.290 12 I C -0.657 175.471 176.117 0.018 0.000 0.994 12 I CA -0.575 60.594 61.300 -0.219 0.000 1.191 12 I CB 0.633 38.541 38.000 -0.152 0.000 1.343 12 I HN -0.101 nan 8.210 nan 0.000 0.458 13 F N 4.588 124.548 119.950 0.017 0.000 2.572 13 F HA 0.365 4.890 4.527 -0.003 0.000 0.342 13 F C 1.235 177.051 175.800 0.026 0.000 1.064 13 F CA -1.060 56.951 58.000 0.018 0.000 1.008 13 F CB 0.696 39.701 39.000 0.008 0.000 1.303 13 F HN 0.056 nan 8.300 nan 0.000 0.492 14 V N 1.683 121.733 119.914 0.227 0.000 2.324 14 V HA -0.299 3.767 4.120 -0.091 0.000 0.250 14 V C 2.539 178.693 176.094 0.100 0.000 1.060 14 V CA 2.335 64.702 62.300 0.112 0.000 1.042 14 V CB -0.615 31.235 31.823 0.046 0.000 0.650 14 V HN 0.759 nan 8.190 nan 0.000 0.450 15 K N 0.214 120.687 120.400 0.122 0.000 2.280 15 K HA -0.218 4.047 4.320 -0.091 0.000 0.202 15 K C 1.385 178.025 176.600 0.067 0.000 1.047 15 K CA 2.040 58.375 56.287 0.080 0.000 0.942 15 K CB -0.665 31.889 32.500 0.090 0.000 0.739 15 K HN 0.484 nan 8.250 nan 0.000 0.457 16 D N 0.625 121.076 120.400 0.085 0.000 2.289 16 D HA 0.012 4.598 4.640 -0.091 0.000 0.207 16 D C 1.870 178.193 176.300 0.039 0.000 0.966 16 D CA 0.623 54.646 54.000 0.039 0.000 0.868 16 D CB 0.287 41.089 40.800 0.003 0.000 0.943 16 D HN 0.258 nan 8.370 nan 0.000 0.514 17 L N 0.425 121.685 121.223 0.063 0.000 2.556 17 L HA 0.200 4.485 4.340 -0.091 0.000 0.226 17 L C 1.292 178.190 176.870 0.046 0.000 1.089 17 L CA -0.084 54.796 54.840 0.067 0.000 0.864 17 L CB -0.000 42.124 42.059 0.109 0.000 1.067 17 L HN -0.021 nan 8.230 nan 0.000 0.477 18 M N 0.059 119.679 119.600 0.033 0.000 2.228 18 M HA 0.317 4.742 4.480 -0.091 0.000 0.326 18 M C -0.330 175.970 176.300 0.000 0.000 1.122 18 M CA 0.070 55.376 55.300 0.011 0.000 1.161 18 M CB 0.955 33.549 32.600 -0.010 0.000 1.437 18 M HN -0.182 nan 8.290 nan 0.000 0.465 19 I N 1.895 122.460 120.570 -0.008 0.000 2.371 19 I HA 0.134 4.249 4.170 -0.091 0.000 0.290 19 I C 0.603 176.705 176.117 -0.025 0.000 1.028 19 I CA -0.178 61.123 61.300 0.002 0.000 1.345 19 I CB 1.487 39.506 38.000 0.032 0.000 1.407 19 I HN 0.827 nan 8.210 nan 0.000 0.501 20 S N 3.298 118.987 115.700 -0.018 0.000 2.579 20 S HA 0.019 4.434 4.470 -0.091 0.000 0.275 20 S C 1.458 176.035 174.600 -0.037 0.000 1.345 20 S CA -0.172 57.999 58.200 -0.049 0.000 1.031 20 S CB 0.836 64.020 63.200 -0.028 0.000 0.892 20 S HN 0.784 nan 8.310 nan 0.000 0.529 21 S N 2.603 118.242 115.700 -0.102 0.000 2.399 21 S HA -0.148 4.268 4.470 -0.091 0.000 0.231 21 S C 1.642 176.366 174.600 0.206 0.000 1.022 21 S CA 1.120 59.316 58.200 -0.007 0.000 0.983 21 S CB -0.480 62.653 63.200 -0.111 0.000 0.803 21 S HN 0.893 nan 8.310 nan 0.000 0.480 22 E N 2.254 122.521 120.200 0.113 0.000 2.401 22 E HA -0.137 4.158 4.350 -0.091 0.000 0.199 22 E C 1.098 177.771 176.600 0.122 0.000 1.023 22 E CA 0.931 57.405 56.400 0.123 0.000 0.859 22 E CB -0.346 29.387 29.700 0.054 0.000 0.780 22 E HN 0.643 nan 8.360 nan 0.000 0.523 23 K N 0.636 121.103 120.400 0.113 0.000 2.374 23 K HA 0.221 4.486 4.320 -0.091 0.000 0.196 23 K C -0.241 176.453 176.600 0.156 0.000 1.023 23 K CA -0.066 56.297 56.287 0.127 0.000 1.103 23 K CB 1.333 33.902 32.500 0.116 0.000 0.848 23 K HN -0.076 nan 8.250 nan 0.000 0.528 24 V N 1.684 121.665 119.914 0.112 0.000 2.417 24 V HA 0.386 4.451 4.120 -0.091 0.000 0.291 24 V C 0.099 176.175 176.094 -0.030 0.000 1.024 24 V CA -1.218 61.029 62.300 -0.089 0.000 0.861 24 V CB 1.311 33.115 31.823 -0.032 0.000 0.985 24 V HN 0.181 nan 8.190 nan 0.000 0.436 25 A N 5.019 127.736 122.820 -0.171 0.000 2.406 25 A HA 0.619 4.884 4.320 -0.091 0.000 0.243 25 A C 0.116 177.627 177.584 -0.122 0.000 1.082 25 A CA -0.029 51.936 52.037 -0.119 0.000 0.786 25 A CB 0.150 19.111 19.000 -0.065 0.000 1.029 25 A HN 1.149 nan 8.150 nan 0.000 0.495 26 H N -1.751 117.249 119.070 -0.116 0.000 2.990 26 H HA 0.745 5.246 4.556 -0.092 0.000 0.343 26 H C -0.983 174.248 175.328 -0.161 0.000 1.270 26 H CA -0.349 55.583 56.048 -0.194 0.000 1.118 26 H CB 0.856 30.451 29.762 -0.278 0.000 1.861 26 H HN 0.934 nan 8.280 nan 0.000 0.544 27 V N -1.683 118.205 119.914 -0.042 0.000 3.156 27 V HA 0.541 4.607 4.120 -0.091 0.000 0.310 27 V C -0.655 175.392 176.094 -0.078 0.000 1.234 27 V CA -1.109 61.120 62.300 -0.119 0.000 1.065 27 V CB 2.031 33.722 31.823 -0.220 0.000 1.088 27 V HN 0.841 nan 8.190 nan 0.000 0.451 28 Q N 0.081 119.811 119.800 -0.117 0.000 2.351 28 Q HA 0.527 4.813 4.340 -0.091 0.000 0.273 28 Q C 1.060 176.981 176.000 -0.131 0.000 1.077 28 Q CA -0.315 55.412 55.803 -0.127 0.000 0.843 28 Q CB 2.705 31.390 28.738 -0.089 0.000 1.367 28 Q HN 0.899 nan 8.270 nan 0.000 0.449 29 I N -2.094 118.388 120.570 -0.147 0.000 2.423 29 I HA -0.075 4.040 4.170 -0.091 0.000 0.254 29 I C 1.294 177.371 176.117 -0.066 0.000 1.151 29 I CA 1.902 63.142 61.300 -0.100 0.000 1.421 29 I CB -0.270 37.676 38.000 -0.090 0.000 1.079 29 I HN 0.649 nan 8.210 nan 0.000 0.431 30 G N 0.678 109.441 108.800 -0.061 0.000 3.042 30 G HA2 0.114 4.020 3.960 -0.091 0.000 0.212 30 G HA3 0.114 4.020 3.960 -0.091 0.000 0.212 30 G C 0.252 175.136 174.900 -0.027 0.000 1.166 30 G CA -0.408 44.671 45.100 -0.034 0.000 0.767 30 G HN 0.467 nan 8.290 nan 0.000 0.546 31 N N 0.478 119.144 118.700 -0.057 0.000 2.454 31 N HA 0.341 5.026 4.740 -0.091 0.000 0.254 31 N C 0.980 176.478 175.510 -0.020 0.000 1.228 31 N CA 0.055 53.070 53.050 -0.059 0.000 0.900 31 N CB 0.843 39.189 38.487 -0.235 0.000 1.089 31 N HN 0.154 nan 8.380 nan 0.000 0.449 32 G N 0.860 109.687 108.800 0.045 0.000 2.554 32 G HA2 0.040 3.945 3.960 -0.091 0.000 0.238 32 G HA3 0.040 3.945 3.960 -0.091 0.000 0.238 32 G C 1.011 175.940 174.900 0.048 0.000 1.259 32 G CA -0.459 44.673 45.100 0.054 0.000 0.843 32 G HN 0.540 nan 8.290 nan 0.000 0.582 33 L N 0.209 121.454 121.223 0.037 0.000 2.291 33 L HA -0.021 4.264 4.340 -0.091 0.000 0.214 33 L C 2.669 179.575 176.870 0.060 0.000 1.120 33 L CA 1.120 55.980 54.840 0.034 0.000 0.799 33 L CB -0.228 41.847 42.059 0.027 0.000 0.925 33 L HN 0.847 nan 8.230 nan 0.000 0.446 34 E N 0.154 120.399 120.200 0.074 0.000 2.031 34 E HA -0.307 3.988 4.350 -0.091 0.000 0.193 34 E C 2.095 178.766 176.600 0.117 0.000 0.994 34 E CA 1.580 58.027 56.400 0.079 0.000 0.800 34 E CB -0.114 29.624 29.700 0.064 0.000 0.752 34 E HN 0.546 nan 8.360 nan 0.000 0.447 35 H N -0.680 118.394 119.070 0.006 0.000 2.290 35 H HA -0.155 4.346 4.556 -0.091 0.000 0.298 35 H C 1.980 177.307 175.328 -0.002 0.000 1.087 35 H CA 1.407 57.455 56.048 -0.000 0.000 1.291 35 H CB -0.047 29.712 29.762 -0.004 0.000 1.369 35 H HN 0.290 nan 8.280 nan 0.000 0.492 36 A N 0.768 123.636 122.820 0.079 0.000 1.902 36 A HA -0.163 4.102 4.320 -0.091 0.000 0.217 36 A C 2.367 179.975 177.584 0.040 0.000 1.181 36 A CA 1.538 53.565 52.037 -0.017 0.000 0.623 36 A CB -0.781 18.187 19.000 -0.054 0.000 0.818 36 A HN 0.486 nan 8.150 nan 0.000 0.443 37 L N -0.446 120.811 121.223 0.057 0.000 2.093 37 L HA -0.048 4.237 4.340 -0.091 0.000 0.208 37 L C 2.267 179.174 176.870 0.062 0.000 1.085 37 L CA 1.396 56.268 54.840 0.054 0.000 0.755 37 L CB -0.361 41.728 42.059 0.051 0.000 0.904 37 L HN 0.404 nan 8.230 nan 0.000 0.435 38 L N -1.774 119.495 121.223 0.077 0.000 2.046 38 L HA -0.232 4.053 4.340 -0.091 0.000 0.208 38 L C 2.415 179.332 176.870 0.079 0.000 1.077 38 L CA 1.222 56.104 54.840 0.070 0.000 0.747 38 L CB -0.488 41.610 42.059 0.066 0.000 0.896 38 L HN 0.122 nan 8.230 nan 0.000 0.432 39 V N -0.031 119.946 119.914 0.106 0.000 2.343 39 V HA -0.298 3.767 4.120 -0.091 0.000 0.247 39 V C 2.382 178.524 176.094 0.079 0.000 1.051 39 V CA 1.563 63.916 62.300 0.087 0.000 1.036 39 V CB -0.322 31.541 31.823 0.066 0.000 0.654 39 V HN 0.326 nan 8.190 nan 0.000 0.451 40 L N -0.521 120.748 121.223 0.076 0.000 2.012 40 L HA -0.183 4.102 4.340 -0.091 0.000 0.210 40 L C 2.446 179.377 176.870 0.102 0.000 1.073 40 L CA 1.437 56.337 54.840 0.100 0.000 0.748 40 L CB -0.588 41.520 42.059 0.082 0.000 0.891 40 L HN 0.186 nan 8.230 nan 0.000 0.431 41 V N -0.494 119.464 119.914 0.073 0.000 2.358 41 V HA -0.255 3.810 4.120 -0.091 0.000 0.246 41 V C 2.397 178.523 176.094 0.054 0.000 1.047 41 V CA 1.644 63.978 62.300 0.057 0.000 1.035 41 V CB -0.504 31.343 31.823 0.040 0.000 0.658 41 V HN 0.394 nan 8.190 nan 0.000 0.452 42 K N 0.827 121.261 120.400 0.057 0.000 2.147 42 K HA -0.136 4.129 4.320 -0.091 0.000 0.205 42 K C 2.342 178.982 176.600 0.066 0.000 1.049 42 K CA 1.692 58.009 56.287 0.050 0.000 0.936 42 K CB -0.259 32.268 32.500 0.045 0.000 0.722 42 K HN 0.635 nan 8.250 nan 0.000 0.446 43 S N -0.787 114.976 115.700 0.106 0.000 2.446 43 S HA 0.043 4.459 4.470 -0.091 0.000 0.225 43 S C 1.583 176.252 174.600 0.114 0.000 1.016 43 S CA 0.694 58.995 58.200 0.168 0.000 0.943 43 S CB 0.192 63.568 63.200 0.294 0.000 0.786 43 S HN 0.424 nan 8.310 nan 0.000 0.508 44 G N -0.257 108.585 108.800 0.071 0.000 2.159 44 G HA2 -0.270 3.635 3.960 -0.091 0.000 0.256 44 G HA3 -0.270 3.635 3.960 -0.091 0.000 0.256 44 G C -0.116 174.736 174.900 -0.079 0.000 0.977 44 G CA 0.376 45.462 45.100 -0.023 0.000 0.652 44 G HN 0.581 nan 8.290 nan 0.000 0.531 45 Y N 1.067 121.401 120.300 0.057 0.000 2.304 45 Y HA 0.412 4.906 4.550 -0.094 0.000 0.327 45 Y C 1.883 177.848 175.900 0.109 0.000 1.209 45 Y CA 0.359 58.515 58.100 0.092 0.000 1.299 45 Y CB 1.551 40.073 38.460 0.103 0.000 1.249 45 Y HN 0.214 nan 8.280 nan 0.000 0.519 46 S N 0.501 116.379 115.700 0.297 0.000 2.503 46 S HA 0.534 4.950 4.470 -0.091 0.000 0.217 46 S C 0.430 175.149 174.600 0.199 0.000 0.999 46 S CA 0.214 58.532 58.200 0.195 0.000 0.914 46 S CB 0.162 63.451 63.200 0.149 0.000 0.782 46 S HN 0.633 nan 8.310 nan 0.000 0.520 47 A N 1.217 124.240 122.820 0.338 0.000 2.572 47 A HA 0.814 5.079 4.320 -0.091 0.000 0.295 47 A C -0.924 176.874 177.584 0.356 0.000 1.072 47 A CA -1.107 51.067 52.037 0.228 0.000 0.691 47 A CB 1.137 20.093 19.000 -0.074 0.000 1.291 47 A HN 0.757 nan 8.150 nan 0.000 0.404 48 I N -1.272 119.393 120.570 0.158 0.000 2.894 48 I HA 0.736 4.851 4.170 -0.091 0.000 0.302 48 I C -2.925 173.172 176.117 -0.033 0.000 1.188 48 I CA -2.826 58.508 61.300 0.056 0.000 1.014 48 I CB 2.773 40.741 38.000 -0.054 0.000 1.242 48 I HN 0.361 nan 8.210 nan 0.000 0.430 49 P HA 0.130 nan 4.420 nan 0.000 0.275 49 P C -0.575 176.565 177.300 -0.268 0.000 1.228 49 P CA -0.145 62.762 63.100 -0.322 0.000 0.786 49 P CB 1.505 32.681 31.700 -0.873 0.000 0.927 50 V N 4.418 124.204 119.914 -0.212 0.000 2.364 50 V HA 0.277 4.343 4.120 -0.091 0.000 0.272 50 V C 0.659 176.618 176.094 -0.224 0.000 1.036 50 V CA -0.273 61.920 62.300 -0.179 0.000 0.880 50 V CB 0.417 32.175 31.823 -0.107 0.000 0.991 50 V HN 0.376 nan 8.190 nan 0.000 0.460 51 L N 4.053 125.104 121.223 -0.286 0.000 2.319 51 L HA 0.646 4.931 4.340 -0.091 0.000 0.267 51 L C -0.113 176.554 176.870 -0.337 0.000 1.011 51 L CA -0.927 53.710 54.840 -0.339 0.000 0.818 51 L CB 2.175 43.899 42.059 -0.558 0.000 1.316 51 L HN 0.724 nan 8.230 nan 0.000 0.432 52 D N 0.370 120.581 120.400 -0.314 0.000 2.506 52 D HA 0.280 4.865 4.640 -0.091 0.000 0.272 52 D C -2.277 173.964 176.300 -0.098 0.000 1.214 52 D CA -1.911 51.918 54.000 -0.286 0.000 1.067 52 D CB 0.172 40.816 40.800 -0.260 0.000 1.117 52 D HN 0.116 nan 8.370 nan 0.000 0.578 53 P HA 0.064 nan 4.420 nan 0.000 0.230 53 P C 0.737 178.093 177.300 0.094 0.000 1.158 53 P CA 1.136 64.253 63.100 0.029 0.000 0.769 53 P CB -0.005 31.710 31.700 0.024 0.000 0.807 54 M N -3.723 115.945 119.600 0.114 0.000 2.505 54 M HA 0.162 4.587 4.480 -0.091 0.000 0.230 54 M C -0.064 176.465 176.300 0.382 0.000 1.153 54 M CA -0.027 55.404 55.300 0.219 0.000 0.997 54 M CB -0.294 32.411 32.600 0.176 0.000 1.606 54 M HN -0.169 nan 8.290 nan 0.000 0.481 55 Y N 0.462 120.821 120.300 0.099 0.000 4.729 55 Y HA -0.290 4.203 4.550 -0.094 0.000 0.239 55 Y C -0.212 175.783 175.900 0.159 0.000 1.043 55 Y CA 0.537 58.703 58.100 0.110 0.000 2.045 55 Y CB -1.471 37.099 38.460 0.183 0.000 1.599 55 Y HN 0.204 nan 8.280 nan 0.000 0.655 56 K N 0.655 121.115 120.400 0.099 0.000 2.144 56 K HA 0.466 4.731 4.320 -0.091 0.000 0.270 56 K C -0.354 176.276 176.600 0.049 0.000 1.005 56 K CA -0.878 55.428 56.287 0.032 0.000 0.932 56 K CB 1.077 33.544 32.500 -0.055 0.000 1.021 56 K HN 0.096 nan 8.250 nan 0.000 0.462 57 L N 3.447 124.696 121.223 0.044 0.000 2.361 57 L HA 0.061 4.346 4.340 -0.091 0.000 0.278 57 L C 0.638 177.545 176.870 0.062 0.000 1.113 57 L CA 0.763 55.609 54.840 0.012 0.000 0.849 57 L CB 0.107 42.190 42.059 0.040 0.000 1.155 57 L HN 0.688 nan 8.230 nan 0.000 0.452 58 H N 3.501 122.495 119.070 -0.126 0.000 2.681 58 H HA 0.406 4.906 4.556 -0.092 0.000 0.268 58 H C 0.628 175.901 175.328 -0.093 0.000 0.967 58 H CA 0.298 56.287 56.048 -0.099 0.000 1.233 58 H CB 1.296 31.000 29.762 -0.096 0.000 1.445 58 H HN 0.750 nan 8.280 nan 0.000 0.494 59 G N 0.101 108.904 108.800 0.006 0.000 2.325 59 G HA2 0.337 4.242 3.960 -0.091 0.000 0.295 59 G HA3 0.337 4.242 3.960 -0.091 0.000 0.295 59 G C -2.047 172.809 174.900 -0.073 0.000 1.274 59 G CA -0.778 44.299 45.100 -0.038 0.000 0.857 59 G HN 0.009 nan 8.290 nan 0.000 0.499 60 L N 0.200 121.376 121.223 -0.078 0.000 2.354 60 L HA 0.807 5.092 4.340 -0.091 0.000 0.264 60 L C -0.858 175.963 176.870 -0.080 0.000 1.008 60 L CA -1.074 53.708 54.840 -0.097 0.000 0.819 60 L CB 2.266 44.240 42.059 -0.143 0.000 1.339 60 L HN 0.631 nan 8.230 nan 0.000 0.420 61 I N 1.524 122.053 120.570 -0.069 0.000 2.533 61 I HA 0.466 4.581 4.170 -0.091 0.000 0.290 61 I C -0.515 175.584 176.117 -0.030 0.000 1.056 61 I CA 0.009 61.280 61.300 -0.049 0.000 1.057 61 I CB 2.037 40.010 38.000 -0.045 0.000 1.240 61 I HN 0.715 nan 8.210 nan 0.000 0.423 62 S N 3.030 118.715 115.700 -0.025 0.000 2.638 62 S HA 0.429 4.844 4.470 -0.091 0.000 0.302 62 S C 0.594 175.202 174.600 0.015 0.000 1.096 62 S CA -0.385 57.814 58.200 -0.001 0.000 0.953 62 S CB 1.765 64.951 63.200 -0.024 0.000 1.107 62 S HN 0.657 nan 8.310 nan 0.000 0.503 63 T N 1.601 116.175 114.554 0.034 0.000 2.788 63 T HA -0.039 4.256 4.350 -0.091 0.000 0.268 63 T C 2.158 176.872 174.700 0.024 0.000 1.044 63 T CA 1.619 63.740 62.100 0.034 0.000 1.139 63 T CB -0.877 68.017 68.868 0.044 0.000 0.867 63 T HN 0.838 nan 8.240 nan 0.000 0.454 64 A N 1.585 124.415 122.820 0.017 0.000 1.883 64 A HA -0.133 4.132 4.320 -0.091 0.000 0.217 64 A C 2.333 179.919 177.584 0.004 0.000 1.186 64 A CA 1.761 53.804 52.037 0.010 0.000 0.624 64 A CB -0.722 18.279 19.000 0.003 0.000 0.822 64 A HN 0.473 nan 8.150 nan 0.000 0.444 65 M N -0.843 118.755 119.600 -0.003 0.000 2.175 65 M HA -0.066 4.359 4.480 -0.091 0.000 0.264 65 M C 2.086 178.386 176.300 0.000 0.000 1.063 65 M CA 1.387 56.683 55.300 -0.007 0.000 1.119 65 M CB -0.469 32.121 32.600 -0.017 0.000 1.377 65 M HN 0.408 nan 8.290 nan 0.000 0.415 66 I N 0.239 120.813 120.570 0.007 0.000 2.142 66 I HA -0.303 3.812 4.170 -0.091 0.000 0.240 66 I C 2.231 178.361 176.117 0.021 0.000 1.078 66 I CA 1.384 62.693 61.300 0.014 0.000 1.343 66 I CB -0.440 37.573 38.000 0.022 0.000 1.046 66 I HN 0.278 nan 8.210 nan 0.000 0.405 67 L N 0.168 121.406 121.223 0.025 0.000 2.093 67 L HA -0.214 4.071 4.340 -0.091 0.000 0.208 67 L C 2.082 178.964 176.870 0.021 0.000 1.085 67 L CA 1.107 55.965 54.840 0.031 0.000 0.755 67 L CB -0.735 41.344 42.059 0.034 0.000 0.904 67 L HN 0.244 nan 8.230 nan 0.000 0.435 68 D N 0.357 120.764 120.400 0.012 0.000 2.178 68 D HA -0.131 4.454 4.640 -0.091 0.000 0.201 68 D C 2.146 178.448 176.300 0.002 0.000 0.980 68 D CA 1.416 55.419 54.000 0.005 0.000 0.842 68 D CB -0.247 40.553 40.800 0.000 0.000 0.948 68 D HN 0.337 nan 8.370 nan 0.000 0.472 69 G N 0.755 109.557 108.800 0.003 0.000 2.534 69 G HA2 -0.090 3.815 3.960 -0.091 0.000 0.217 69 G HA3 -0.090 3.815 3.960 -0.091 0.000 0.217 69 G C 1.348 176.247 174.900 -0.001 0.000 1.128 69 G CA 0.397 45.497 45.100 -0.000 0.000 0.784 69 G HN 0.464 nan 8.290 nan 0.000 0.542 70 I N -1.712 118.860 120.570 0.003 0.000 3.707 70 I HA 0.484 4.599 4.170 -0.091 0.000 0.330 70 I C -0.185 175.927 176.117 -0.009 0.000 1.572 70 I CA -0.897 60.400 61.300 -0.005 0.000 1.104 70 I CB 0.583 38.587 38.000 0.006 0.000 1.240 70 I HN -0.139 nan 8.210 nan 0.000 0.475 71 L N 3.019 124.239 121.223 -0.005 0.000 2.407 71 L HA 0.671 4.956 4.340 -0.091 0.000 0.282 71 L C 0.720 177.580 176.870 -0.016 0.000 1.110 71 L CA 0.323 55.160 54.840 -0.004 0.000 0.863 71 L CB 0.234 42.294 42.059 0.000 0.000 1.207 71 L HN 0.293 nan 8.230 nan 0.000 0.454 72 G N 4.363 113.148 108.800 -0.024 0.000 2.557 72 G HA2 0.330 4.235 3.960 -0.091 0.000 0.292 72 G HA3 0.330 4.235 3.960 -0.091 0.000 0.292 72 G C 0.767 175.655 174.900 -0.020 0.000 1.237 72 G CA -0.634 44.447 45.100 -0.032 0.000 0.978 72 G HN 0.708 nan 8.290 nan 0.000 0.498 73 L N -0.956 120.254 121.223 -0.021 0.000 2.056 73 L HA -0.005 4.281 4.340 -0.091 0.000 0.207 73 L C 2.380 179.244 176.870 -0.009 0.000 1.078 73 L CA 1.444 56.276 54.840 -0.013 0.000 0.749 73 L CB -0.165 41.885 42.059 -0.014 0.000 0.901 73 L HN 0.613 nan 8.230 nan 0.000 0.433 74 E N -0.591 119.601 120.200 -0.012 0.000 2.562 74 E HA 0.168 4.463 4.350 -0.091 0.000 0.214 74 E C -0.147 176.454 176.600 0.003 0.000 0.979 74 E CA -0.150 56.247 56.400 -0.004 0.000 1.002 74 E CB 0.697 30.392 29.700 -0.007 0.000 1.048 74 E HN 0.441 nan 8.360 nan 0.000 0.488 75 R N 0.013 120.510 120.500 -0.005 0.000 2.728 75 R HA 0.361 4.646 4.340 -0.091 0.000 0.274 75 R C -1.277 175.024 176.300 0.002 0.000 1.032 75 R CA -0.912 55.196 56.100 0.013 0.000 0.866 75 R CB 0.571 30.875 30.300 0.006 0.000 1.263 75 R HN -0.183 nan 8.270 nan 0.000 0.475 76 I N 1.929 122.532 120.570 0.054 0.000 2.396 76 I HA 0.093 4.208 4.170 -0.091 0.000 0.289 76 I C 0.235 176.342 176.117 -0.016 0.000 1.056 76 I CA 0.063 61.400 61.300 0.061 0.000 1.365 76 I CB 0.911 38.991 38.000 0.133 0.000 1.407 76 I HN 0.680 nan 8.210 nan 0.000 0.509 77 E N 6.625 126.758 120.200 -0.112 0.000 2.028 77 E HA 0.065 4.360 4.350 -0.091 0.000 0.275 77 E C 0.819 177.258 176.600 -0.269 0.000 1.171 77 E CA -0.172 56.043 56.400 -0.308 0.000 1.186 77 E CB -0.044 29.539 29.700 -0.195 0.000 1.256 77 E HN 0.543 nan 8.360 nan 0.000 0.474 78 F N 1.286 121.238 119.950 0.004 0.000 2.192 78 F HA -0.245 4.227 4.527 -0.092 0.000 0.301 78 F C 2.174 177.977 175.800 0.006 0.000 1.079 78 F CA 0.885 58.888 58.000 0.005 0.000 1.303 78 F CB -0.532 38.471 39.000 0.006 0.000 1.024 78 F HN 0.218 nan 8.300 nan 0.000 0.494 79 E N 2.157 122.316 120.200 -0.068 0.000 2.204 79 E HA -0.210 4.085 4.350 -0.091 0.000 0.195 79 E C 1.788 178.387 176.600 -0.002 0.000 0.990 79 E CA 0.985 57.394 56.400 0.015 0.000 0.821 79 E CB -0.739 28.917 29.700 -0.073 0.000 0.750 79 E HN 0.532 nan 8.360 nan 0.000 0.477 80 R N 0.551 121.028 120.500 -0.039 0.000 2.189 80 R HA 0.039 4.324 4.340 -0.091 0.000 0.223 80 R C 2.583 178.891 176.300 0.013 0.000 1.092 80 R CA 0.766 56.855 56.100 -0.018 0.000 0.989 80 R CB -0.441 29.839 30.300 -0.033 0.000 0.876 80 R HN 0.274 nan 8.270 nan 0.000 0.457 81 L N 0.657 121.904 121.223 0.040 0.000 2.131 81 L HA -0.157 4.128 4.340 -0.091 0.000 0.210 81 L C 2.517 179.412 176.870 0.041 0.000 1.092 81 L CA 1.243 56.111 54.840 0.047 0.000 0.759 81 L CB -0.461 41.639 42.059 0.069 0.000 0.903 81 L HN 0.240 nan 8.230 nan 0.000 0.435 82 E N 0.829 121.054 120.200 0.042 0.000 2.204 82 E HA -0.235 4.061 4.350 -0.091 0.000 0.195 82 E C 1.482 178.097 176.600 0.026 0.000 0.990 82 E CA 1.275 57.697 56.400 0.036 0.000 0.821 82 E CB 0.178 29.899 29.700 0.036 0.000 0.750 82 E HN 0.623 nan 8.360 nan 0.000 0.477 83 E N -0.548 119.663 120.200 0.019 0.000 2.472 83 E HA 0.114 4.409 4.350 -0.091 0.000 0.196 83 E C 0.243 176.849 176.600 0.010 0.000 1.033 83 E CA -0.034 56.373 56.400 0.011 0.000 0.886 83 E CB 0.395 30.098 29.700 0.004 0.000 0.944 83 E HN 0.215 nan 8.360 nan 0.000 0.492 84 M N 0.810 120.418 119.600 0.013 0.000 2.644 84 M HA 0.397 4.823 4.480 -0.091 0.000 0.316 84 M C -0.234 176.071 176.300 0.010 0.000 1.200 84 M CA -0.568 54.737 55.300 0.009 0.000 0.944 84 M CB 2.032 34.637 32.600 0.008 0.000 1.691 84 M HN -0.244 nan 8.290 nan 0.000 0.471 85 K N 0.193 120.595 120.400 0.002 0.000 2.295 85 K HA 0.444 4.709 4.320 -0.091 0.000 0.239 85 K C 0.529 177.120 176.600 -0.014 0.000 0.991 85 K CA -0.818 55.466 56.287 -0.005 0.000 0.845 85 K CB 2.343 34.839 32.500 -0.007 0.000 1.197 85 K HN 0.374 nan 8.250 nan 0.000 0.441 86 V N 1.863 121.760 119.914 -0.029 0.000 2.380 86 V HA -0.300 3.765 4.120 -0.091 0.000 0.251 86 V C 2.269 178.345 176.094 -0.031 0.000 1.063 86 V CA 2.373 64.650 62.300 -0.039 0.000 1.055 86 V CB -0.835 30.948 31.823 -0.067 0.000 0.657 86 V HN 0.908 nan 8.190 nan 0.000 0.455 87 E N 0.063 120.247 120.200 -0.027 0.000 2.209 87 E HA -0.327 3.968 4.350 -0.091 0.000 0.196 87 E C 1.923 178.515 176.600 -0.013 0.000 0.993 87 E CA 1.771 58.161 56.400 -0.016 0.000 0.819 87 E CB -0.386 29.307 29.700 -0.011 0.000 0.745 87 E HN 0.707 nan 8.360 nan 0.000 0.477 88 Q N 0.462 120.255 119.800 -0.012 0.000 2.378 88 Q HA -0.024 4.261 4.340 -0.091 0.000 0.205 88 Q C 2.003 177.996 176.000 -0.011 0.000 0.954 88 Q CA 1.375 57.172 55.803 -0.010 0.000 0.901 88 Q CB 0.706 29.439 28.738 -0.008 0.000 0.981 88 Q HN 0.478 nan 8.270 nan 0.000 0.483 89 V N -3.810 116.096 119.914 -0.014 0.000 3.485 89 V HA 0.217 4.283 4.120 -0.091 0.000 0.280 89 V C 0.698 176.780 176.094 -0.020 0.000 1.495 89 V CA -0.478 61.813 62.300 -0.015 0.000 1.018 89 V CB -0.265 31.552 31.823 -0.011 0.000 0.818 89 V HN 0.192 nan 8.190 nan 0.000 0.436 90 M N 0.932 120.517 119.600 -0.024 0.000 2.219 90 M HA 0.350 4.775 4.480 -0.091 0.000 0.307 90 M C 0.019 176.300 176.300 -0.031 0.000 1.116 90 M CA 0.331 55.612 55.300 -0.031 0.000 1.181 90 M CB 0.184 32.765 32.600 -0.033 0.000 1.410 90 M HN 0.172 nan 8.290 nan 0.000 0.454 91 K N 1.080 121.456 120.400 -0.040 0.000 2.265 91 K HA 0.223 4.488 4.320 -0.091 0.000 0.267 91 K C 0.169 176.743 176.600 -0.043 0.000 0.994 91 K CA -0.448 55.814 56.287 -0.041 0.000 0.860 91 K CB 1.288 33.758 32.500 -0.049 0.000 1.099 91 K HN 0.863 nan 8.250 nan 0.000 0.448 92 Q N 1.433 121.210 119.800 -0.039 0.000 2.339 92 Q HA -0.047 4.238 4.340 -0.091 0.000 0.205 92 Q C -0.289 175.679 176.000 -0.054 0.000 0.925 92 Q CA 0.531 56.307 55.803 -0.046 0.000 0.898 92 Q CB 0.351 29.063 28.738 -0.044 0.000 1.013 92 Q HN 0.565 nan 8.270 nan 0.000 0.504 93 D N 1.640 122.012 120.400 -0.047 0.000 2.563 93 D HA 0.212 4.797 4.640 -0.091 0.000 0.222 93 D C -0.596 175.669 176.300 -0.059 0.000 1.145 93 D CA -0.227 53.744 54.000 -0.048 0.000 1.001 93 D CB -0.412 40.368 40.800 -0.033 0.000 1.049 93 D HN 0.160 nan 8.370 nan 0.000 0.515 94 I N -1.059 119.463 120.570 -0.080 0.000 2.846 94 I HA 0.678 4.793 4.170 -0.091 0.000 0.307 94 I C -2.453 173.571 176.117 -0.156 0.000 1.053 94 I CA -2.775 58.459 61.300 -0.110 0.000 1.050 94 I CB 2.152 40.096 38.000 -0.093 0.000 1.239 94 I HN -0.078 nan 8.210 nan 0.000 0.439 95 P HA 0.116 nan 4.420 nan 0.000 0.271 95 P C -0.561 176.673 177.300 -0.109 0.000 1.233 95 P CA 0.084 63.010 63.100 -0.290 0.000 0.764 95 P CB 1.134 32.550 31.700 -0.474 0.000 0.825 96 V N 3.036 122.903 119.914 -0.078 0.000 2.864 96 V HA 0.720 4.785 4.120 -0.091 0.000 0.314 96 V C -1.009 175.073 176.094 -0.020 0.000 1.073 96 V CA -1.008 61.282 62.300 -0.016 0.000 0.956 96 V CB 2.136 33.955 31.823 -0.008 0.000 1.023 96 V HN 0.334 nan 8.190 nan 0.000 0.435 97 L N 2.557 123.783 121.223 0.004 0.000 2.393 97 L HA 0.633 4.919 4.340 -0.091 0.000 0.260 97 L C -0.121 176.745 176.870 -0.007 0.000 1.002 97 L CA -0.950 53.884 54.840 -0.010 0.000 0.818 97 L CB 2.618 44.672 42.059 -0.009 0.000 1.369 97 L HN 0.690 nan 8.230 nan 0.000 0.412 98 K N 1.123 121.507 120.400 -0.027 0.000 2.098 98 K HA 0.328 4.594 4.320 -0.091 0.000 0.257 98 K C 0.881 177.457 176.600 -0.040 0.000 0.999 98 K CA -0.572 55.696 56.287 -0.032 0.000 0.924 98 K CB 1.426 33.894 32.500 -0.053 0.000 1.028 98 K HN 0.480 nan 8.250 nan 0.000 0.466 99 L N 1.324 122.528 121.223 -0.032 0.000 2.081 99 L HA -0.239 4.047 4.340 -0.091 0.000 0.212 99 L C 2.230 179.069 176.870 -0.051 0.000 1.080 99 L CA 1.414 56.244 54.840 -0.017 0.000 0.754 99 L CB -0.376 41.680 42.059 -0.005 0.000 0.893 99 L HN 0.718 nan 8.230 nan 0.000 0.433 100 E N -0.964 119.135 120.200 -0.167 0.000 2.479 100 E HA 0.006 4.301 4.350 -0.091 0.000 0.193 100 E C -0.143 176.139 176.600 -0.530 0.000 1.049 100 E CA -0.096 56.022 56.400 -0.470 0.000 0.870 100 E CB -0.246 29.179 29.700 -0.458 0.000 0.944 100 E HN 0.337 nan 8.360 nan 0.000 0.492 101 D N 2.615 122.877 120.400 -0.230 0.000 2.400 101 D HA 0.002 4.588 4.640 -0.091 0.000 0.238 101 D C 0.310 176.568 176.300 -0.070 0.000 1.157 101 D CA 0.264 54.175 54.000 -0.148 0.000 0.889 101 D CB 1.173 41.929 40.800 -0.073 0.000 1.199 101 D HN 0.207 nan 8.370 nan 0.000 0.436 102 S N 1.097 116.785 115.700 -0.021 0.000 2.603 102 S HA 0.056 4.472 4.470 -0.091 0.000 0.268 102 S C 1.189 175.811 174.600 0.036 0.000 1.317 102 S CA -0.703 57.546 58.200 0.081 0.000 1.012 102 S CB 0.592 63.832 63.200 0.067 0.000 0.926 102 S HN 0.461 nan 8.310 nan 0.000 0.539 103 F N 2.173 122.042 119.950 -0.135 0.000 2.126 103 F HA -0.031 4.434 4.527 -0.104 0.000 0.299 103 F C 2.415 178.083 175.800 -0.220 0.000 1.096 103 F CA 1.783 59.649 58.000 -0.224 0.000 1.255 103 F CB -1.016 37.743 39.000 -0.401 0.000 0.997 103 F HN 0.772 nan 8.300 nan 0.000 0.479 104 A N 0.254 122.933 122.820 -0.235 0.000 1.917 104 A HA -0.303 3.962 4.320 -0.091 0.000 0.219 104 A C 2.311 179.827 177.584 -0.113 0.000 1.182 104 A CA 2.160 54.150 52.037 -0.078 0.000 0.633 104 A CB -0.949 18.171 19.000 0.201 0.000 0.819 104 A HN 0.514 nan 8.150 nan 0.000 0.448 105 K N -0.606 119.742 120.400 -0.087 0.000 2.097 105 K HA -0.018 4.247 4.320 -0.091 0.000 0.205 105 K C 2.143 178.679 176.600 -0.107 0.000 1.050 105 K CA 1.129 57.378 56.287 -0.064 0.000 0.938 105 K CB -0.303 32.174 32.500 -0.038 0.000 0.718 105 K HN 0.381 nan 8.250 nan 0.000 0.442 106 A N 1.297 124.010 122.820 -0.179 0.000 1.873 106 A HA -0.128 4.137 4.320 -0.091 0.000 0.215 106 A C 2.040 179.480 177.584 -0.239 0.000 1.186 106 A CA 1.298 53.224 52.037 -0.184 0.000 0.616 106 A CB -0.727 18.156 19.000 -0.195 0.000 0.823 106 A HN 0.386 nan 8.150 nan 0.000 0.442 107 L N 0.386 121.331 121.223 -0.463 0.000 2.013 107 L HA -0.241 4.044 4.340 -0.091 0.000 0.212 107 L C 2.280 179.063 176.870 -0.144 0.000 1.073 107 L CA 2.971 57.586 54.840 -0.374 0.000 0.753 107 L CB -0.791 40.974 42.059 -0.489 0.000 0.890 107 L HN 0.632 nan 8.230 nan 0.000 0.432 108 E N -0.805 119.334 120.200 -0.102 0.000 2.058 108 E HA -0.321 3.974 4.350 -0.091 0.000 0.194 108 E C 2.301 178.906 176.600 0.009 0.000 0.997 108 E CA 1.922 58.307 56.400 -0.026 0.000 0.801 108 E CB -0.334 29.362 29.700 -0.006 0.000 0.746 108 E HN 0.612 nan 8.360 nan 0.000 0.450 109 M N 0.635 120.242 119.600 0.012 0.000 2.149 109 M HA -0.157 4.268 4.480 -0.091 0.000 0.261 109 M C 2.201 178.590 176.300 0.149 0.000 1.064 109 M CA 2.196 57.554 55.300 0.097 0.000 1.102 109 M CB -0.165 32.458 32.600 0.038 0.000 1.369 109 M HN 0.264 nan 8.290 nan 0.000 0.408 110 T N -1.705 112.882 114.554 0.057 0.000 3.035 110 T HA -0.041 4.254 4.350 -0.091 0.000 0.268 110 T C 1.431 176.149 174.700 0.030 0.000 1.109 110 T CA 0.886 63.024 62.100 0.063 0.000 1.119 110 T CB -0.878 68.008 68.868 0.031 0.000 0.900 110 T HN 0.444 nan 8.240 nan 0.000 0.503 111 I N 1.990 122.565 120.570 0.009 0.000 2.151 111 I HA -0.166 3.949 4.170 -0.091 0.000 0.243 111 I C 1.988 178.060 176.117 -0.075 0.000 1.080 111 I CA 1.641 62.930 61.300 -0.019 0.000 1.339 111 I CB -0.222 37.770 38.000 -0.014 0.000 1.039 111 I HN 0.202 nan 8.210 nan 0.000 0.409 112 D N -1.681 118.620 120.400 -0.165 0.000 2.379 112 D HA 0.089 4.674 4.640 -0.091 0.000 0.208 112 D C 0.221 176.176 176.300 -0.576 0.000 1.065 112 D CA 0.456 54.222 54.000 -0.391 0.000 0.848 112 D CB 0.252 40.731 40.800 -0.535 0.000 0.949 112 D HN 0.369 nan 8.370 nan 0.000 0.509 113 H N 0.065 119.130 119.070 -0.008 0.000 2.800 113 H HA 0.223 4.724 4.556 -0.091 0.000 0.322 113 H C -1.866 173.472 175.328 0.017 0.000 0.979 113 H CA -1.548 54.491 56.048 -0.015 0.000 1.277 113 H CB 2.248 31.998 29.762 -0.019 0.000 1.484 113 H HN -0.188 nan 8.280 nan 0.000 0.512 114 P HA -0.104 nan 4.420 nan 0.000 0.220 114 P C -0.200 177.259 177.300 0.265 0.000 1.148 114 P CA 1.062 64.237 63.100 0.125 0.000 0.803 114 P CB 0.246 31.994 31.700 0.080 0.000 0.782 115 F N -2.102 117.911 119.950 0.106 0.000 2.688 115 F HA 0.594 5.067 4.527 -0.089 0.000 0.308 115 F C -2.134 173.717 175.800 0.085 0.000 1.117 115 F CA -2.271 55.788 58.000 0.099 0.000 0.976 115 F CB 0.511 39.578 39.000 0.113 0.000 1.291 115 F HN -0.396 nan 8.300 nan 0.000 0.439 116 I N 2.994 123.905 120.570 0.568 0.000 2.582 116 I HA 0.469 4.584 4.170 -0.091 0.000 0.292 116 I C -0.930 175.403 176.117 0.359 0.000 1.066 116 I CA -0.688 60.787 61.300 0.292 0.000 1.053 116 I CB 2.042 40.132 38.000 0.151 0.000 1.241 116 I HN 0.795 nan 8.210 nan 0.000 0.421 117 C N 4.534 124.002 119.300 0.281 0.000 2.401 117 C HA 0.764 5.170 4.460 -0.091 0.000 0.365 117 C C 0.727 175.826 174.990 0.180 0.000 1.250 117 C CA -0.435 58.774 59.018 0.319 0.000 2.131 117 C CB 0.540 28.479 27.740 0.332 0.000 2.445 117 C HN 0.797 nan 8.230 nan 0.000 0.550 118 A N 2.854 125.750 122.820 0.127 0.000 2.305 118 A HA 0.792 5.057 4.320 -0.091 0.000 0.322 118 A C -0.232 177.370 177.584 0.029 0.000 1.187 118 A CA -0.308 51.749 52.037 0.034 0.000 0.825 118 A CB 0.603 19.585 19.000 -0.029 0.000 1.164 118 A HN 1.356 nan 8.150 nan 0.000 0.498 119 V N 0.664 120.603 119.914 0.042 0.000 3.040 119 V HA 0.742 4.807 4.120 -0.091 0.000 0.312 119 V C -0.302 175.820 176.094 0.045 0.000 1.115 119 V CA -1.044 61.295 62.300 0.066 0.000 0.998 119 V CB 1.798 33.670 31.823 0.081 0.000 1.042 119 V HN 1.040 nan 8.190 nan 0.000 0.433 120 N N 0.904 119.655 118.700 0.084 0.000 2.418 120 N HA 0.221 4.906 4.740 -0.091 0.000 0.283 120 N C 0.975 176.523 175.510 0.064 0.000 1.267 120 N CA 0.091 53.186 53.050 0.075 0.000 0.975 120 N CB 0.126 38.675 38.487 0.103 0.000 1.167 120 N HN 0.918 nan 8.380 nan 0.000 0.581 121 E N -0.791 119.440 120.200 0.052 0.000 2.136 121 E HA -0.299 3.996 4.350 -0.091 0.000 0.208 121 E C -0.175 176.442 176.600 0.029 0.000 1.035 121 E CA 1.940 58.360 56.400 0.033 0.000 0.838 121 E CB -0.532 29.189 29.700 0.035 0.000 0.748 121 E HN 0.600 nan 8.360 nan 0.000 0.459 122 D N 0.022 120.463 120.400 0.068 0.000 2.325 122 D HA 0.115 4.700 4.640 -0.091 0.000 0.234 122 D C 0.995 177.190 176.300 -0.175 0.000 1.122 122 D CA 0.785 54.776 54.000 -0.015 0.000 0.850 122 D CB 0.673 41.523 40.800 0.085 0.000 0.921 122 D HN 0.502 nan 8.370 nan 0.000 0.513 123 G N 0.714 109.471 108.800 -0.073 0.000 2.162 123 G HA2 -0.325 3.580 3.960 -0.091 0.000 0.260 123 G HA3 -0.325 3.580 3.960 -0.091 0.000 0.260 123 G C 0.074 174.931 174.900 -0.071 0.000 0.976 123 G CA -0.170 44.877 45.100 -0.088 0.000 0.655 123 G HN 0.317 nan 8.290 nan 0.000 0.533 124 Y N -0.425 119.933 120.300 0.097 0.000 2.497 124 Y HA 0.453 4.946 4.550 -0.094 0.000 0.334 124 Y C 0.895 176.915 175.900 0.200 0.000 1.199 124 Y CA -0.600 57.601 58.100 0.168 0.000 1.425 124 Y CB 0.281 38.832 38.460 0.151 0.000 1.291 124 Y HN 0.196 nan 8.280 nan 0.000 0.562 125 F N 2.924 123.022 119.950 0.247 0.000 2.504 125 F HA 0.171 4.651 4.527 -0.080 0.000 0.369 125 F C 0.743 176.698 175.800 0.258 0.000 1.082 125 F CA -0.374 57.701 58.000 0.125 0.000 1.216 125 F CB 0.933 39.844 39.000 -0.148 0.000 1.108 125 F HN 0.583 nan 8.300 nan 0.000 0.554 126 E N 2.756 122.629 120.200 -0.544 0.000 2.421 126 E HA 0.391 4.686 4.350 -0.091 0.000 0.209 126 E C 0.308 176.530 176.600 -0.630 0.000 0.871 126 E CA 0.544 56.695 56.400 -0.414 0.000 1.064 126 E CB 0.813 30.413 29.700 -0.167 0.000 1.075 126 E HN 0.868 nan 8.360 nan 0.000 0.513 127 G N -0.122 108.109 108.800 -0.948 0.000 2.321 127 G HA2 0.382 4.287 3.960 -0.091 0.000 0.296 127 G HA3 0.382 4.287 3.960 -0.091 0.000 0.296 127 G C -1.592 173.178 174.900 -0.217 0.000 1.287 127 G CA -0.386 44.383 45.100 -0.551 0.000 0.846 127 G HN 0.190 nan 8.290 nan 0.000 0.508 128 I N -2.122 118.409 120.570 -0.066 0.000 2.689 128 I HA 0.844 4.959 4.170 -0.091 0.000 0.299 128 I C -1.273 174.826 176.117 -0.030 0.000 1.059 128 I CA -1.319 59.968 61.300 -0.022 0.000 1.055 128 I CB 2.086 39.897 38.000 -0.316 0.000 1.243 128 I HN 0.308 nan 8.210 nan 0.000 0.425 129 L N 4.456 125.711 121.223 0.053 0.000 2.309 129 L HA 0.684 4.969 4.340 -0.091 0.000 0.282 129 L C 0.567 177.500 176.870 0.106 0.000 1.036 129 L CA -0.003 54.878 54.840 0.068 0.000 0.806 129 L CB 1.665 43.773 42.059 0.083 0.000 1.220 129 L HN 0.888 nan 8.230 nan 0.000 0.429 130 T N -1.398 113.205 114.554 0.081 0.000 2.942 130 T HA 0.515 4.811 4.350 -0.091 0.000 0.289 130 T C 1.083 175.848 174.700 0.108 0.000 1.044 130 T CA -0.815 61.359 62.100 0.123 0.000 1.023 130 T CB 1.440 70.356 68.868 0.080 0.000 1.123 130 T HN 0.496 nan 8.240 nan 0.000 0.512 131 R N -0.206 120.365 120.500 0.118 0.000 2.096 131 R HA -0.035 4.250 4.340 -0.091 0.000 0.235 131 R C 2.690 179.034 176.300 0.074 0.000 1.127 131 R CA 1.375 57.526 56.100 0.085 0.000 0.968 131 R CB -0.304 30.044 30.300 0.081 0.000 0.861 131 R HN 0.684 nan 8.270 nan 0.000 0.440 132 R N 0.901 121.443 120.500 0.070 0.000 2.096 132 R HA -0.180 4.105 4.340 -0.091 0.000 0.240 132 R C 2.174 178.513 176.300 0.066 0.000 1.139 132 R CA 1.777 57.912 56.100 0.058 0.000 0.952 132 R CB -0.323 30.002 30.300 0.042 0.000 0.854 132 R HN 0.238 nan 8.270 nan 0.000 0.436 133 A N 0.773 123.635 122.820 0.069 0.000 1.908 133 A HA -0.177 4.088 4.320 -0.091 0.000 0.218 133 A C 2.085 179.747 177.584 0.129 0.000 1.181 133 A CA 1.652 53.739 52.037 0.082 0.000 0.627 133 A CB -0.510 18.535 19.000 0.075 0.000 0.818 133 A HN 0.349 nan 8.150 nan 0.000 0.445 134 I N -0.419 120.231 120.570 0.133 0.000 2.286 134 I HA -0.228 3.887 4.170 -0.091 0.000 0.248 134 I C 2.319 178.558 176.117 0.202 0.000 1.115 134 I CA 1.123 62.542 61.300 0.198 0.000 1.392 134 I CB -0.279 37.749 38.000 0.047 0.000 1.065 134 I HN 0.268 nan 8.210 nan 0.000 0.418 135 L N -0.248 121.049 121.223 0.124 0.000 2.179 135 L HA -0.149 4.136 4.340 -0.091 0.000 0.208 135 L C 2.479 179.402 176.870 0.088 0.000 1.096 135 L CA 1.053 55.954 54.840 0.102 0.000 0.779 135 L CB -0.488 41.614 42.059 0.071 0.000 0.922 135 L HN 0.175 nan 8.230 nan 0.000 0.443 136 K N 0.270 120.717 120.400 0.078 0.000 2.057 136 K HA -0.205 4.060 4.320 -0.091 0.000 0.206 136 K C 2.161 178.791 176.600 0.049 0.000 1.050 136 K CA 1.185 57.504 56.287 0.054 0.000 0.935 136 K CB -0.019 32.508 32.500 0.044 0.000 0.715 136 K HN 0.070 nan 8.250 nan 0.000 0.439 137 L N 1.615 122.879 121.223 0.067 0.000 2.046 137 L HA -0.116 4.169 4.340 -0.091 0.000 0.208 137 L C 1.915 178.797 176.870 0.021 0.000 1.077 137 L CA 1.515 56.369 54.840 0.023 0.000 0.747 137 L CB -0.351 41.713 42.059 0.009 0.000 0.896 137 L HN 0.216 nan 8.230 nan 0.000 0.432 138 L N -0.701 120.580 121.223 0.096 0.000 2.156 138 L HA -0.167 4.119 4.340 -0.091 0.000 0.208 138 L C 2.296 179.204 176.870 0.063 0.000 1.095 138 L CA 1.199 56.101 54.840 0.103 0.000 0.770 138 L CB -0.647 41.512 42.059 0.167 0.000 0.914 138 L HN 0.413 nan 8.230 nan 0.000 0.439 139 N N 1.114 119.846 118.700 0.054 0.000 2.058 139 N HA -0.240 4.445 4.740 -0.091 0.000 0.191 139 N C 1.802 177.326 175.510 0.025 0.000 1.037 139 N CA 1.973 55.046 53.050 0.038 0.000 0.848 139 N CB -0.022 38.486 38.487 0.035 0.000 1.021 139 N HN 0.350 nan 8.380 nan 0.000 0.422 140 K N 0.197 120.607 120.400 0.016 0.000 2.026 140 K HA -0.102 4.163 4.320 -0.091 0.000 0.208 140 K C 2.046 178.648 176.600 0.003 0.000 1.048 140 K CA 1.065 57.355 56.287 0.006 0.000 0.929 140 K CB -0.244 32.255 32.500 -0.002 0.000 0.713 140 K HN 0.051 nan 8.250 nan 0.000 0.439 141 K N 1.259 121.659 120.400 -0.000 0.000 1.973 141 K HA -0.027 4.238 4.320 -0.091 0.000 0.212 141 K C 1.200 177.805 176.600 0.008 0.000 1.047 141 K CA 1.055 57.340 56.287 -0.004 0.000 0.937 141 K CB -0.324 32.168 32.500 -0.014 0.000 0.721 141 K HN -0.032 nan 8.250 nan 0.000 0.440 142 V N 0.000 119.927 119.914 0.021 0.000 2.409 142 V HA 0.000 4.065 4.120 -0.091 0.000 0.244 142 V CA 0.000 62.315 62.300 0.025 0.000 1.235 142 V CB 0.000 31.845 31.823 0.037 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556