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 2il5_1_A DATA FIRST_RESID 5 DATA SEQUENCE NVENEHVEVE IEKLYKFSPE LVYEAWTKKD LLKQWFXTSA RTNKEIEADV DATA SEQUENCE KEGGKYRIVD QQRNGKVNVI EGIYESLVXD EYVKXTIGXP XXSETQDVIE DATA SEQUENCE VEFFERETGG TQXLFYYRSL VEKERRFTNL EYKQKKKEYH DAXVHGFELX DATA SEQUENCE FDKXYHVIET STQQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.482 175.510 -0.046 0.000 1.280 5 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 5 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 6 V N 3.194 123.087 119.914 -0.035 0.000 2.944 6 V HA -0.091 4.032 4.120 0.004 0.000 0.265 6 V C 1.236 177.314 176.094 -0.027 0.000 1.125 6 V CA 2.141 64.427 62.300 -0.023 0.000 1.145 6 V CB -0.078 31.737 31.823 -0.013 0.000 0.725 6 V HN 0.645 nan 8.190 nan 0.000 0.510 7 E N -0.614 119.553 120.200 -0.054 0.000 2.460 7 E HA 0.112 4.465 4.350 0.004 0.000 0.200 7 E C 0.117 176.670 176.600 -0.079 0.000 1.011 7 E CA -0.322 56.035 56.400 -0.072 0.000 0.912 7 E CB 0.151 29.781 29.700 -0.118 0.000 0.953 7 E HN 0.541 nan 8.360 nan 0.000 0.494 8 N N 2.369 121.030 118.700 -0.065 0.000 2.497 8 N HA 0.094 4.837 4.740 0.004 0.000 0.268 8 N C -0.428 175.080 175.510 -0.003 0.000 1.171 8 N CA 0.531 53.570 53.050 -0.018 0.000 0.948 8 N CB 0.817 39.263 38.487 -0.070 0.000 1.069 8 N HN 0.107 nan 8.380 nan 0.000 0.460 9 E N 0.457 120.726 120.200 0.116 0.000 2.281 9 E HA 0.343 4.696 4.350 0.004 0.000 0.262 9 E C -0.633 175.927 176.600 -0.068 0.000 0.933 9 E CA -0.748 55.673 56.400 0.034 0.000 0.809 9 E CB 1.519 31.317 29.700 0.163 0.000 1.242 9 E HN 0.456 nan 8.360 nan 0.000 0.418 10 H N 0.390 119.508 119.070 0.080 0.000 2.487 10 H HA 0.257 4.816 4.556 0.004 0.000 0.333 10 H C -0.206 175.173 175.328 0.085 0.000 1.114 10 H CA -0.497 55.589 56.048 0.064 0.000 1.310 10 H CB 1.392 31.186 29.762 0.054 0.000 1.462 10 H HN 0.270 nan 8.280 nan 0.000 0.516 11 V N 0.703 120.771 119.914 0.257 0.000 2.612 11 V HA 0.484 4.606 4.120 0.004 0.000 0.301 11 V C -0.058 176.171 176.094 0.225 0.000 1.046 11 V CA -0.774 61.694 62.300 0.281 0.000 0.946 11 V CB 1.864 33.930 31.823 0.405 0.000 1.003 11 V HN 0.740 nan 8.190 nan 0.000 0.459 12 E N 2.667 123.006 120.200 0.231 0.000 2.210 12 E HA 0.665 5.018 4.350 0.004 0.000 0.266 12 E C -1.489 175.263 176.600 0.253 0.000 0.883 12 E CA -0.778 55.694 56.400 0.120 0.000 0.761 12 E CB 2.554 32.341 29.700 0.145 0.000 1.156 12 E HN 0.643 nan 8.360 nan 0.000 0.412 13 V N 2.973 122.974 119.914 0.145 0.000 2.459 13 V HA 0.281 4.404 4.120 0.004 0.000 0.295 13 V C -0.484 175.698 176.094 0.146 0.000 1.029 13 V CA -0.596 61.822 62.300 0.195 0.000 0.874 13 V CB 1.652 33.612 31.823 0.228 0.000 0.985 13 V HN 0.667 nan 8.190 nan 0.000 0.438 14 E N 5.224 125.569 120.200 0.241 0.000 2.216 14 E HA 0.612 4.964 4.350 0.004 0.000 0.260 14 E C -1.312 175.457 176.600 0.281 0.000 0.880 14 E CA -0.395 56.155 56.400 0.249 0.000 0.765 14 E CB 2.450 32.287 29.700 0.228 0.000 1.174 14 E HN 0.535 nan 8.360 nan 0.000 0.417 15 I N 2.321 123.110 120.570 0.365 0.000 2.466 15 I HA 0.245 4.417 4.170 0.004 0.000 0.289 15 I C -0.394 175.861 176.117 0.231 0.000 1.026 15 I CA -0.630 60.870 61.300 0.334 0.000 1.078 15 I CB 2.083 40.364 38.000 0.468 0.000 1.249 15 I HN 0.466 nan 8.210 nan 0.000 0.429 16 E N 6.908 127.188 120.200 0.133 0.000 2.158 16 E HA 0.390 4.742 4.350 0.004 0.000 0.271 16 E C -1.281 175.311 176.600 -0.014 0.000 0.911 16 E CA -0.791 55.641 56.400 0.053 0.000 0.767 16 E CB 1.192 30.908 29.700 0.026 0.000 1.120 16 E HN 0.317 nan 8.360 nan 0.000 0.405 17 K N 4.353 124.694 120.400 -0.098 0.000 2.324 17 K HA 0.451 4.773 4.320 0.004 0.000 0.253 17 K C -0.733 175.608 176.600 -0.432 0.000 0.932 17 K CA -0.772 55.326 56.287 -0.316 0.000 0.799 17 K CB 1.680 33.906 32.500 -0.456 0.000 1.154 17 K HN 0.582 nan 8.250 nan 0.000 0.425 18 L N 3.864 124.799 121.223 -0.480 0.000 2.298 18 L HA 0.464 4.807 4.340 0.004 0.000 0.284 18 L C -0.739 175.873 176.870 -0.430 0.000 1.013 18 L CA -0.844 53.795 54.840 -0.335 0.000 0.824 18 L CB 0.475 42.439 42.059 -0.159 0.000 1.221 18 L HN 0.494 nan 8.230 nan 0.000 0.418 19 Y N 1.223 121.569 120.300 0.077 0.000 2.549 19 Y HA 0.239 4.792 4.550 0.005 0.000 0.339 19 Y C 1.046 176.911 175.900 -0.058 0.000 1.053 19 Y CA -1.059 57.068 58.100 0.044 0.000 1.105 19 Y CB 1.933 40.523 38.460 0.217 0.000 1.258 19 Y HN 0.508 nan 8.280 nan 0.000 0.478 20 K N 0.101 120.457 120.400 -0.073 0.000 2.296 20 K HA 0.057 4.380 4.320 0.004 0.000 0.200 20 K C -0.443 176.081 176.600 -0.127 0.000 1.048 20 K CA 0.590 56.783 56.287 -0.157 0.000 0.966 20 K CB -0.119 32.230 32.500 -0.252 0.000 0.754 20 K HN 0.263 nan 8.250 nan 0.000 0.466 21 F N 3.579 123.596 119.950 0.111 0.000 2.553 21 F HA -0.013 4.515 4.527 0.002 0.000 0.356 21 F C 1.226 177.061 175.800 0.058 0.000 1.142 21 F CA -0.699 57.317 58.000 0.028 0.000 1.322 21 F CB 0.208 39.171 39.000 -0.061 0.000 1.126 21 F HN 0.064 nan 8.300 nan 0.000 0.599 22 S N 2.226 118.062 115.700 0.228 0.000 2.568 22 S HA 0.128 4.601 4.470 0.004 0.000 0.282 22 S C -1.914 172.760 174.600 0.123 0.000 1.338 22 S CA -0.995 57.287 58.200 0.136 0.000 1.045 22 S CB 0.972 64.219 63.200 0.079 0.000 0.873 22 S HN 0.388 nan 8.310 nan 0.000 0.516 23 P HA -0.185 nan 4.420 nan 0.000 0.216 23 P C 1.536 178.815 177.300 -0.034 0.000 1.153 23 P CA 1.703 64.846 63.100 0.073 0.000 0.858 23 P CB -0.029 31.713 31.700 0.070 0.000 0.789 24 E N -0.177 120.006 120.200 -0.028 0.000 2.114 24 E HA -0.216 4.137 4.350 0.004 0.000 0.199 24 E C 1.840 178.424 176.600 -0.026 0.000 1.008 24 E CA 1.254 57.636 56.400 -0.031 0.000 0.810 24 E CB -0.750 28.935 29.700 -0.025 0.000 0.739 24 E HN 0.163 nan 8.360 nan 0.000 0.456 25 L N 0.227 121.427 121.223 -0.039 0.000 2.072 25 L HA -0.128 4.215 4.340 0.004 0.000 0.205 25 L C 2.566 179.330 176.870 -0.178 0.000 1.079 25 L CA 0.701 55.472 54.840 -0.115 0.000 0.752 25 L CB -0.193 41.782 42.059 -0.140 0.000 0.906 25 L HN 0.139 nan 8.230 nan 0.000 0.436 26 V N -1.060 118.779 119.914 -0.125 0.000 2.358 26 V HA -0.328 3.795 4.120 0.004 0.000 0.246 26 V C 2.176 178.138 176.094 -0.221 0.000 1.047 26 V CA 1.749 63.970 62.300 -0.131 0.000 1.035 26 V CB -0.736 31.133 31.823 0.076 0.000 0.658 26 V HN 0.396 nan 8.190 nan 0.000 0.452 27 Y N 1.130 121.070 120.300 -0.601 0.000 2.181 27 Y HA -0.261 4.291 4.550 0.004 0.000 0.288 27 Y C 2.687 178.467 175.900 -0.201 0.000 1.146 27 Y CA 2.250 59.921 58.100 -0.715 0.000 1.164 27 Y CB -0.107 37.975 38.460 -0.629 0.000 0.982 27 Y HN 0.330 nan 8.280 nan 0.000 0.515 28 E N 0.133 120.291 120.200 -0.070 0.000 2.097 28 E HA -0.295 4.058 4.350 0.004 0.000 0.196 28 E C 2.257 178.817 176.600 -0.066 0.000 1.000 28 E CA 1.199 57.553 56.400 -0.076 0.000 0.804 28 E CB -0.370 29.301 29.700 -0.048 0.000 0.740 28 E HN 0.595 nan 8.360 nan 0.000 0.454 29 A N -0.036 122.756 122.820 -0.047 0.000 1.986 29 A HA -0.191 4.132 4.320 0.004 0.000 0.220 29 A C 1.541 179.278 177.584 0.256 0.000 1.171 29 A CA 1.474 53.532 52.037 0.034 0.000 0.640 29 A CB -0.905 17.962 19.000 -0.222 0.000 0.811 29 A HN 0.527 nan 8.150 nan 0.000 0.451 30 W N -0.581 120.756 121.300 0.062 0.000 3.077 30 W HA 0.114 4.777 4.660 0.004 0.000 0.266 30 W C 1.828 178.240 176.519 -0.178 0.000 1.300 30 W CA 1.340 58.723 57.345 0.062 0.000 1.586 30 W CB 0.321 29.811 29.460 0.049 0.000 1.103 30 W HN 0.447 nan 8.180 nan 0.000 0.652 31 T N -4.505 110.002 114.554 -0.079 0.000 3.087 31 T HA 0.241 4.593 4.350 0.004 0.000 0.283 31 T C 0.227 174.831 174.700 -0.160 0.000 0.956 31 T CA -0.315 61.648 62.100 -0.229 0.000 0.894 31 T CB 0.201 68.789 68.868 -0.467 0.000 1.160 31 T HN -0.378 nan 8.240 nan 0.000 0.532 32 K N 2.220 122.565 120.400 -0.090 0.000 2.339 32 K HA 0.408 4.731 4.320 0.004 0.000 0.264 32 K C 0.818 177.390 176.600 -0.047 0.000 0.986 32 K CA -0.539 55.712 56.287 -0.061 0.000 0.866 32 K CB 1.824 34.299 32.500 -0.043 0.000 1.103 32 K HN 0.037 nan 8.250 nan 0.000 0.441 33 K N 1.739 122.113 120.400 -0.043 0.000 2.052 33 K HA -0.235 4.087 4.320 0.004 0.000 0.215 33 K C 0.898 177.481 176.600 -0.029 0.000 1.053 33 K CA 2.500 58.767 56.287 -0.033 0.000 0.934 33 K CB 0.189 32.682 32.500 -0.011 0.000 0.717 33 K HN 0.639 nan 8.250 nan 0.000 0.450 34 D N -0.018 120.372 120.400 -0.018 0.000 2.347 34 D HA -0.113 4.530 4.640 0.004 0.000 0.215 34 D C 1.857 178.159 176.300 0.003 0.000 0.976 34 D CA 0.626 54.621 54.000 -0.009 0.000 0.884 34 D CB -0.109 40.685 40.800 -0.009 0.000 0.915 34 D HN 0.306 nan 8.370 nan 0.000 0.526 35 L N -0.439 120.791 121.223 0.012 0.000 2.200 35 L HA 0.118 4.461 4.340 0.004 0.000 0.200 35 L C 2.637 179.582 176.870 0.125 0.000 1.072 35 L CA 0.135 55.019 54.840 0.073 0.000 0.787 35 L CB -0.338 41.760 42.059 0.064 0.000 0.957 35 L HN -0.044 nan 8.230 nan 0.000 0.459 36 L N 0.946 122.153 121.223 -0.026 0.000 2.127 36 L HA -0.241 4.101 4.340 0.004 0.000 0.211 36 L C 2.651 179.348 176.870 -0.289 0.000 1.089 36 L CA 1.585 56.218 54.840 -0.344 0.000 0.757 36 L CB -0.531 41.311 42.059 -0.361 0.000 0.899 36 L HN 0.358 nan 8.230 nan 0.000 0.434 37 K N 0.018 120.351 120.400 -0.112 0.000 2.360 37 K HA -0.210 4.113 4.320 0.004 0.000 0.201 37 K C 1.671 178.249 176.600 -0.037 0.000 1.046 37 K CA 1.403 57.650 56.287 -0.065 0.000 0.945 37 K CB -0.113 32.370 32.500 -0.029 0.000 0.750 37 K HN 0.441 nan 8.250 nan 0.000 0.464 38 Q N -0.666 119.144 119.800 0.015 0.000 2.408 38 Q HA 0.024 4.366 4.340 0.004 0.000 0.205 38 Q C 1.131 177.232 176.000 0.169 0.000 0.919 38 Q CA 0.630 56.484 55.803 0.086 0.000 0.932 38 Q CB 0.300 29.109 28.738 0.119 0.000 1.058 38 Q HN 0.726 nan 8.270 nan 0.000 0.517 39 W N -2.009 119.269 121.300 -0.038 0.000 2.607 39 W HA 0.290 4.953 4.660 0.005 0.000 0.189 39 W C -0.149 176.335 176.519 -0.058 0.000 0.941 39 W CA -0.411 56.902 57.345 -0.053 0.000 1.190 39 W CB -0.319 29.107 29.460 -0.057 0.000 0.738 39 W HN -0.124 nan 8.180 nan 0.000 0.734 43 S N -0.042 115.632 115.700 -0.043 0.000 2.625 43 S HA 0.773 5.245 4.470 0.004 0.000 0.271 43 S C 1.421 176.015 174.600 -0.010 0.000 1.161 43 S CA 0.047 58.239 58.200 -0.012 0.000 0.820 43 S CB 0.915 64.109 63.200 -0.009 0.000 1.137 43 S HN 1.505 nan 8.310 nan 0.000 0.470 44 A N 1.259 124.081 122.820 0.003 0.000 1.903 44 A HA -0.126 4.197 4.320 0.004 0.000 0.219 44 A C 2.181 179.761 177.584 -0.006 0.000 1.191 44 A CA 1.804 53.841 52.037 0.000 0.000 0.638 44 A CB -0.823 18.179 19.000 0.005 0.000 0.823 44 A HN 0.818 nan 8.150 nan 0.000 0.451 45 R N -1.371 119.123 120.500 -0.009 0.000 2.161 45 R HA -0.028 4.314 4.340 0.004 0.000 0.213 45 R C 2.155 178.447 176.300 -0.015 0.000 1.055 45 R CA 1.493 57.586 56.100 -0.011 0.000 0.996 45 R CB -0.183 30.110 30.300 -0.012 0.000 0.901 45 R HN 0.754 nan 8.270 nan 0.000 0.456 46 T N -2.340 112.203 114.554 -0.019 0.000 3.044 46 T HA 0.035 4.387 4.350 0.004 0.000 0.250 46 T C 0.746 175.433 174.700 -0.022 0.000 1.081 46 T CA -0.290 61.797 62.100 -0.023 0.000 1.040 46 T CB -0.117 68.733 68.868 -0.030 0.000 0.962 46 T HN 0.039 nan 8.240 nan 0.000 0.506 47 N N 1.463 120.151 118.700 -0.021 0.000 2.447 47 N HA 0.026 4.769 4.740 0.004 0.000 0.263 47 N C 0.670 176.173 175.510 -0.012 0.000 1.226 47 N CA 0.145 53.184 53.050 -0.018 0.000 0.906 47 N CB 0.751 39.228 38.487 -0.017 0.000 1.060 47 N HN 0.342 nan 8.380 nan 0.000 0.468 48 K N 2.420 122.814 120.400 -0.009 0.000 2.161 48 K HA 0.113 4.435 4.320 0.004 0.000 0.205 48 K C -0.133 176.467 176.600 -0.001 0.000 1.035 48 K CA 0.742 57.025 56.287 -0.006 0.000 0.970 48 K CB 0.311 32.807 32.500 -0.006 0.000 0.866 48 K HN 0.641 nan 8.250 nan 0.000 0.461 49 E N 0.341 120.543 120.200 0.003 0.000 2.314 49 E HA 0.417 4.769 4.350 0.004 0.000 0.272 49 E C -1.477 175.134 176.600 0.018 0.000 0.884 49 E CA -0.479 55.927 56.400 0.010 0.000 0.753 49 E CB 3.032 32.739 29.700 0.012 0.000 1.213 49 E HN 0.041 nan 8.360 nan 0.000 0.432 50 I N 1.357 121.941 120.570 0.023 0.000 2.534 50 I HA 0.315 4.487 4.170 0.004 0.000 0.288 50 I C -1.507 174.638 176.117 0.046 0.000 1.077 50 I CA -0.354 60.970 61.300 0.040 0.000 1.051 50 I CB 1.393 39.407 38.000 0.024 0.000 1.234 50 I HN 0.530 nan 8.210 nan 0.000 0.425 51 E N 6.161 126.404 120.200 0.071 0.000 2.210 51 E HA 0.774 5.127 4.350 0.004 0.000 0.266 51 E C -1.200 175.480 176.600 0.133 0.000 0.883 51 E CA -0.867 55.579 56.400 0.077 0.000 0.761 51 E CB 2.224 31.960 29.700 0.061 0.000 1.156 51 E HN 0.631 nan 8.360 nan 0.000 0.412 52 A N 2.794 125.691 122.820 0.128 0.000 2.414 52 A HA 0.337 4.660 4.320 0.004 0.000 0.286 52 A C -1.409 176.265 177.584 0.149 0.000 1.073 52 A CA -0.784 51.374 52.037 0.202 0.000 0.727 52 A CB 1.124 20.224 19.000 0.167 0.000 1.215 52 A HN 0.577 nan 8.150 nan 0.000 0.430 53 D N 2.910 123.426 120.400 0.193 0.000 2.499 53 D HA 0.331 4.974 4.640 0.004 0.000 0.225 53 D C -0.316 176.042 176.300 0.096 0.000 1.124 53 D CA -0.050 54.022 54.000 0.120 0.000 0.938 53 D CB 0.664 41.528 40.800 0.107 0.000 1.014 53 D HN 0.142 nan 8.370 nan 0.000 0.517 54 V N 5.561 125.438 119.914 -0.061 0.000 2.055 54 V HA 0.147 4.269 4.120 0.004 0.000 0.248 54 V C 0.450 176.393 176.094 -0.252 0.000 1.476 54 V CA 0.104 62.183 62.300 -0.369 0.000 1.417 54 V CB -1.354 30.209 31.823 -0.434 0.000 1.465 54 V HN 0.463 nan 8.190 nan 0.000 0.502 55 K N 0.922 121.242 120.400 -0.132 0.000 2.495 55 K HA 0.643 4.966 4.320 0.004 0.000 0.268 55 K C -0.751 175.875 176.600 0.043 0.000 1.008 55 K CA -1.079 55.181 56.287 -0.045 0.000 0.882 55 K CB 1.879 34.379 32.500 0.000 0.000 1.443 55 K HN 0.143 nan 8.250 nan 0.000 0.447 56 E N 0.209 120.446 120.200 0.061 0.000 2.417 56 E HA 0.130 4.483 4.350 0.004 0.000 0.261 56 E C 0.531 177.196 176.600 0.108 0.000 1.000 56 E CA 1.136 57.599 56.400 0.105 0.000 0.919 56 E CB 0.395 30.144 29.700 0.082 0.000 0.955 56 E HN 0.883 nan 8.360 nan 0.000 0.455 57 G N 2.782 111.662 108.800 0.134 0.000 2.179 57 G HA2 -0.273 3.690 3.960 0.004 0.000 0.260 57 G HA3 -0.273 3.690 3.960 0.004 0.000 0.260 57 G C 0.555 175.526 174.900 0.119 0.000 0.977 57 G CA -0.135 45.029 45.100 0.107 0.000 0.641 57 G HN 0.784 nan 8.290 nan 0.000 0.533 58 G N -0.138 108.767 108.800 0.174 0.000 2.444 58 G HA2 0.514 4.477 3.960 0.004 0.000 0.268 58 G HA3 0.514 4.477 3.960 0.004 0.000 0.268 58 G C -0.009 175.032 174.900 0.236 0.000 1.203 58 G CA 0.284 45.498 45.100 0.189 0.000 0.835 58 G HN 0.525 nan 8.290 nan 0.000 0.543 59 K N 0.383 120.874 120.400 0.152 0.000 2.118 59 K HA 0.483 4.806 4.320 0.004 0.000 0.267 59 K C -0.962 175.735 176.600 0.162 0.000 0.991 59 K CA -0.747 55.586 56.287 0.076 0.000 0.916 59 K CB 0.818 33.319 32.500 0.002 0.000 1.041 59 K HN 0.601 nan 8.250 nan 0.000 0.455 60 Y N 0.186 120.501 120.300 0.025 0.000 2.499 60 Y HA 0.563 5.116 4.550 0.005 0.000 0.347 60 Y C -1.203 174.706 175.900 0.014 0.000 0.987 60 Y CA -1.247 56.871 58.100 0.030 0.000 1.044 60 Y CB 1.451 39.912 38.460 0.002 0.000 1.245 60 Y HN 0.532 nan 8.280 nan 0.000 0.461 61 R N 4.564 125.132 120.500 0.113 0.000 2.500 61 R HA 0.597 4.940 4.340 0.004 0.000 0.299 61 R C -2.197 174.175 176.300 0.119 0.000 1.038 61 R CA -0.509 55.614 56.100 0.039 0.000 0.903 61 R CB 1.061 31.358 30.300 -0.006 0.000 1.177 61 R HN 0.979 nan 8.270 nan 0.000 0.455 62 I N 4.856 125.510 120.570 0.140 0.000 2.378 62 I HA 0.336 4.509 4.170 0.004 0.000 0.291 62 I C -0.482 175.662 176.117 0.045 0.000 0.992 62 I CA -1.118 60.245 61.300 0.105 0.000 1.154 62 I CB 2.155 40.239 38.000 0.140 0.000 1.315 62 I HN 0.235 nan 8.210 nan 0.000 0.448 63 V N 4.669 124.596 119.914 0.022 0.000 2.357 63 V HA 0.323 4.446 4.120 0.004 0.000 0.284 63 V C -0.711 175.378 176.094 -0.007 0.000 1.018 63 V CA -0.449 61.854 62.300 0.004 0.000 0.841 63 V CB 1.627 33.452 31.823 0.003 0.000 0.991 63 V HN 0.656 nan 8.190 nan 0.000 0.437 64 D N 2.968 123.357 120.400 -0.018 0.000 2.391 64 D HA 0.392 5.035 4.640 0.004 0.000 0.245 64 D C -0.254 176.030 176.300 -0.027 0.000 1.069 64 D CA -0.537 53.446 54.000 -0.029 0.000 0.831 64 D CB 1.858 42.629 40.800 -0.049 0.000 1.204 64 D HN 0.511 nan 8.370 nan 0.000 0.503 65 Q N 2.677 122.463 119.800 -0.024 0.000 2.281 65 Q HA 0.157 4.500 4.340 0.004 0.000 0.267 65 Q C -0.623 175.361 176.000 -0.026 0.000 1.053 65 Q CA 0.258 56.048 55.803 -0.022 0.000 0.905 65 Q CB 0.454 29.181 28.738 -0.018 0.000 1.195 65 Q HN 0.391 nan 8.270 nan 0.000 0.398 66 Q N 2.745 122.531 119.800 -0.024 0.000 2.427 66 Q HA 0.457 4.799 4.340 0.004 0.000 0.232 66 Q C -0.229 175.760 176.000 -0.019 0.000 1.018 66 Q CA -0.840 54.948 55.803 -0.024 0.000 0.965 66 Q CB 0.701 29.425 28.738 -0.025 0.000 1.232 66 Q HN 0.624 nan 8.270 nan 0.000 0.510 67 R N 1.176 121.666 120.500 -0.018 0.000 2.774 67 R HA 0.074 4.416 4.340 0.004 0.000 0.269 67 R C 0.201 176.494 176.300 -0.012 0.000 1.068 67 R CA -0.152 55.940 56.100 -0.014 0.000 1.180 67 R CB 0.116 30.408 30.300 -0.013 0.000 1.077 67 R HN 0.619 nan 8.270 nan 0.000 0.513 68 N N 0.356 119.050 118.700 -0.010 0.000 2.716 68 N HA -0.244 4.499 4.740 0.004 0.000 0.250 68 N C 0.740 176.245 175.510 -0.008 0.000 1.033 68 N CA 1.068 54.113 53.050 -0.008 0.000 0.727 68 N CB -0.863 37.619 38.487 -0.007 0.000 0.950 68 N HN 1.052 nan 8.380 nan 0.000 0.541 69 G N -1.139 107.655 108.800 -0.009 0.000 2.267 69 G HA2 -0.400 3.563 3.960 0.004 0.000 0.257 69 G HA3 -0.400 3.563 3.960 0.004 0.000 0.257 69 G C 0.196 175.090 174.900 -0.009 0.000 0.998 69 G CA 1.095 46.189 45.100 -0.009 0.000 0.620 69 G HN 0.632 nan 8.290 nan 0.000 0.529 70 K N 0.347 120.741 120.400 -0.010 0.000 2.355 70 K HA 0.614 4.937 4.320 0.004 0.000 0.270 70 K C -0.044 176.548 176.600 -0.013 0.000 1.003 70 K CA -0.332 55.948 56.287 -0.011 0.000 0.957 70 K CB 1.762 34.256 32.500 -0.011 0.000 0.939 70 K HN 0.158 nan 8.250 nan 0.000 0.482 71 V N 1.759 121.665 119.914 -0.013 0.000 2.769 71 V HA 0.239 4.362 4.120 0.004 0.000 0.312 71 V C -0.826 175.259 176.094 -0.016 0.000 1.061 71 V CA -1.026 61.265 62.300 -0.014 0.000 0.931 71 V CB 2.064 33.880 31.823 -0.011 0.000 1.010 71 V HN 0.759 nan 8.190 nan 0.000 0.433 72 N N 1.527 120.215 118.700 -0.020 0.000 2.408 72 N HA 0.601 5.344 4.740 0.004 0.000 0.280 72 N C -1.052 174.449 175.510 -0.015 0.000 1.002 72 N CA -0.195 52.842 53.050 -0.022 0.000 0.907 72 N CB 1.812 40.277 38.487 -0.036 0.000 1.161 72 N HN 0.411 nan 8.380 nan 0.000 0.488 73 V N 4.061 123.970 119.914 -0.010 0.000 2.398 73 V HA 0.517 4.639 4.120 0.004 0.000 0.286 73 V C -0.288 175.807 176.094 0.002 0.000 1.026 73 V CA -0.610 61.688 62.300 -0.004 0.000 0.868 73 V CB 0.863 32.681 31.823 -0.009 0.000 0.982 73 V HN 0.501 nan 8.190 nan 0.000 0.443 74 I N 4.661 125.242 120.570 0.020 0.000 2.447 74 I HA 0.547 4.720 4.170 0.004 0.000 0.287 74 I C -0.086 176.038 176.117 0.013 0.000 1.023 74 I CA -0.050 61.281 61.300 0.052 0.000 1.083 74 I CB 1.771 39.830 38.000 0.099 0.000 1.245 74 I HN 0.596 nan 8.210 nan 0.000 0.434 75 E N 3.523 123.656 120.200 -0.112 0.000 2.367 75 E HA 0.870 5.223 4.350 0.004 0.000 0.273 75 E C -0.401 175.862 176.600 -0.561 0.000 0.903 75 E CA -1.019 55.146 56.400 -0.392 0.000 0.764 75 E CB 2.972 32.536 29.700 -0.227 0.000 1.252 75 E HN 0.764 nan 8.360 nan 0.000 0.446 76 G N 0.842 109.028 108.800 -1.023 0.000 2.428 76 G HA2 0.428 4.391 3.960 0.004 0.000 0.305 76 G HA3 0.428 4.391 3.960 0.004 0.000 0.305 76 G C -1.845 172.760 174.900 -0.492 0.000 1.260 76 G CA -0.582 44.162 45.100 -0.592 0.000 0.853 76 G HN 0.266 nan 8.290 nan 0.000 0.480 77 I N 0.099 120.594 120.570 -0.125 0.000 2.647 77 I HA 0.385 4.557 4.170 0.004 0.000 0.295 77 I C -1.153 174.963 176.117 -0.002 0.000 1.078 77 I CA -1.174 60.118 61.300 -0.013 0.000 1.048 77 I CB 1.754 39.767 38.000 0.022 0.000 1.239 77 I HN 0.487 nan 8.210 nan 0.000 0.421 78 Y N 4.258 124.664 120.300 0.176 0.000 2.393 78 Y HA 0.169 4.722 4.550 0.004 0.000 0.338 78 Y C 1.571 177.516 175.900 0.075 0.000 1.029 78 Y CA 0.110 58.278 58.100 0.113 0.000 1.239 78 Y CB 0.856 39.365 38.460 0.081 0.000 1.170 78 Y HN 0.527 nan 8.280 nan 0.000 0.515 79 E N 1.030 121.340 120.200 0.184 0.000 2.201 79 E HA 0.045 4.398 4.350 0.004 0.000 0.193 79 E C 0.056 176.726 176.600 0.116 0.000 0.957 79 E CA 0.369 56.844 56.400 0.125 0.000 0.858 79 E CB 0.610 30.363 29.700 0.089 0.000 0.816 79 E HN 0.337 nan 8.360 nan 0.000 0.475 80 S N 0.378 116.135 115.700 0.096 0.000 2.619 80 S HA 0.496 4.968 4.470 0.004 0.000 0.280 80 S C -1.498 173.136 174.600 0.056 0.000 1.150 80 S CA -0.619 57.628 58.200 0.077 0.000 0.978 80 S CB 0.715 63.964 63.200 0.082 0.000 1.041 80 S HN 0.076 nan 8.310 nan 0.000 0.485 81 L N 5.184 126.470 121.223 0.105 0.000 2.427 81 L HA 0.620 4.963 4.340 0.004 0.000 0.264 81 L C -0.199 176.775 176.870 0.174 0.000 0.989 81 L CA -0.595 54.334 54.840 0.148 0.000 0.865 81 L CB 1.580 43.686 42.059 0.079 0.000 1.209 81 L HN 0.511 nan 8.230 nan 0.000 0.430 85 E N -0.591 119.485 120.200 -0.206 0.000 2.571 85 E HA 0.070 4.423 4.350 0.004 0.000 0.204 85 E C -0.783 176.005 176.600 0.313 0.000 0.851 85 E CA -0.042 56.384 56.400 0.043 0.000 1.358 85 E CB 1.672 31.317 29.700 -0.091 0.000 1.327 85 E HN 0.014 nan 8.360 nan 0.000 0.665 86 Y N 0.218 120.666 120.300 0.245 0.000 2.376 86 Y HA 0.368 4.920 4.550 0.004 0.000 0.321 86 Y C -2.007 174.056 175.900 0.272 0.000 1.189 86 Y CA -0.984 57.198 58.100 0.138 0.000 1.069 86 Y CB 1.496 39.947 38.460 -0.016 0.000 1.292 86 Y HN -0.192 nan 8.280 nan 0.000 0.430 87 V N 7.004 126.774 119.914 -0.240 0.000 2.444 87 V HA 0.523 4.646 4.120 0.004 0.000 0.294 87 V C -0.282 175.398 176.094 -0.689 0.000 1.022 87 V CA -0.868 61.241 62.300 -0.317 0.000 0.850 87 V CB 1.578 33.353 31.823 -0.081 0.000 0.992 87 V HN 0.740 nan 8.190 nan 0.000 0.426 91 I N 2.732 123.477 120.570 0.291 0.000 2.354 91 I HA 0.666 4.838 4.170 0.004 0.000 0.286 91 I C 1.154 177.374 176.117 0.172 0.000 1.007 91 I CA 0.680 62.167 61.300 0.312 0.000 1.167 91 I CB 0.236 38.484 38.000 0.412 0.000 1.320 91 I HN 1.467 nan 8.210 nan 0.000 0.458 98 E N 1.608 121.804 120.200 -0.007 0.000 2.307 98 E HA 0.536 4.888 4.350 0.004 0.000 0.280 98 E C -0.696 175.909 176.600 0.008 0.000 0.900 98 E CA -0.540 55.858 56.400 -0.002 0.000 0.790 98 E CB 1.643 31.343 29.700 0.001 0.000 1.261 98 E HN 0.051 nan 8.360 nan 0.000 0.405 99 T N 1.899 116.459 114.554 0.010 0.000 2.795 99 T HA 0.002 4.355 4.350 0.004 0.000 0.314 99 T C -0.107 174.618 174.700 0.042 0.000 1.069 99 T CA 0.141 62.255 62.100 0.024 0.000 1.071 99 T CB 0.458 69.340 68.868 0.022 0.000 0.988 99 T HN 0.520 nan 8.240 nan 0.000 0.543 100 Q N 2.693 122.524 119.800 0.051 0.000 2.274 100 Q HA 0.329 4.672 4.340 0.004 0.000 0.256 100 Q C -0.466 175.577 176.000 0.071 0.000 0.927 100 Q CA -0.835 55.007 55.803 0.065 0.000 0.939 100 Q CB 0.817 29.591 28.738 0.060 0.000 1.201 100 Q HN 0.582 nan 8.270 nan 0.000 0.426 101 D N 1.332 121.788 120.400 0.092 0.000 2.362 101 D HA 0.178 4.821 4.640 0.004 0.000 0.242 101 D C -0.538 175.800 176.300 0.062 0.000 1.132 101 D CA -0.158 53.865 54.000 0.039 0.000 0.907 101 D CB 1.097 41.978 40.800 0.135 0.000 1.195 101 D HN 0.136 nan 8.370 nan 0.000 0.429 102 V N 2.260 122.143 119.914 -0.051 0.000 2.448 102 V HA 0.367 4.489 4.120 0.004 0.000 0.295 102 V C 0.228 176.345 176.094 0.038 0.000 1.025 102 V CA -0.690 61.622 62.300 0.021 0.000 0.859 102 V CB 1.521 33.354 31.823 0.016 0.000 0.988 102 V HN 0.351 nan 8.190 nan 0.000 0.431 103 I N 4.438 125.101 120.570 0.155 0.000 2.378 103 I HA 0.484 4.657 4.170 0.004 0.000 0.291 103 I C -0.220 175.914 176.117 0.028 0.000 0.992 103 I CA -0.340 61.033 61.300 0.121 0.000 1.154 103 I CB 1.711 39.956 38.000 0.408 0.000 1.315 103 I HN 0.624 nan 8.210 nan 0.000 0.448 104 E N 5.704 125.888 120.200 -0.027 0.000 2.216 104 E HA 0.481 4.834 4.350 0.004 0.000 0.260 104 E C -1.388 175.154 176.600 -0.096 0.000 0.880 104 E CA -0.525 55.866 56.400 -0.015 0.000 0.765 104 E CB 3.246 33.063 29.700 0.195 0.000 1.174 104 E HN 0.241 nan 8.360 nan 0.000 0.417 105 V N 3.178 122.934 119.914 -0.262 0.000 2.525 105 V HA 0.332 4.454 4.120 0.004 0.000 0.299 105 V C -1.114 174.655 176.094 -0.542 0.000 1.034 105 V CA -0.398 61.648 62.300 -0.424 0.000 0.863 105 V CB 1.776 33.157 31.823 -0.737 0.000 0.999 105 V HN 0.699 nan 8.190 nan 0.000 0.423 106 E N 4.897 124.835 120.200 -0.437 0.000 2.195 106 E HA 0.574 4.926 4.350 0.004 0.000 0.271 106 E C -1.699 174.493 176.600 -0.679 0.000 0.923 106 E CA -0.665 55.478 56.400 -0.428 0.000 0.790 106 E CB 1.689 31.314 29.700 -0.124 0.000 1.155 106 E HN 0.633 nan 8.360 nan 0.000 0.402 107 F N 3.535 123.400 119.950 -0.141 0.000 2.402 107 F HA 0.442 4.972 4.527 0.005 0.000 0.355 107 F C -0.615 175.028 175.800 -0.261 0.000 1.123 107 F CA -0.723 57.240 58.000 -0.062 0.000 1.021 107 F CB 0.733 39.745 39.000 0.020 0.000 1.160 107 F HN 0.298 nan 8.300 nan 0.000 0.451 108 F N 0.970 121.022 119.950 0.169 0.000 2.495 108 F HA 0.354 4.884 4.527 0.004 0.000 0.327 108 F C 0.312 176.175 175.800 0.105 0.000 1.103 108 F CA -1.101 56.959 58.000 0.101 0.000 0.949 108 F CB 1.566 40.592 39.000 0.044 0.000 1.142 108 F HN 0.417 nan 8.300 nan 0.000 0.457 109 E N 2.859 123.206 120.200 0.244 0.000 2.316 109 E HA 0.260 4.612 4.350 0.004 0.000 0.275 109 E C -0.434 176.257 176.600 0.151 0.000 1.029 109 E CA -0.360 56.140 56.400 0.166 0.000 0.871 109 E CB 0.704 30.468 29.700 0.108 0.000 1.022 109 E HN 0.508 nan 8.360 nan 0.000 0.418 110 R N 2.189 122.759 120.500 0.116 0.000 2.549 110 R HA 0.216 4.558 4.340 0.004 0.000 0.267 110 R C -0.446 175.885 176.300 0.052 0.000 1.045 110 R CA -0.567 55.577 56.100 0.073 0.000 1.115 110 R CB 0.689 31.023 30.300 0.056 0.000 1.121 110 R HN 0.517 nan 8.270 nan 0.000 0.543 111 E N 0.602 120.821 120.200 0.033 0.000 2.092 111 E HA 0.302 4.655 4.350 0.004 0.000 0.271 111 E C -0.205 176.404 176.600 0.014 0.000 0.919 111 E CA -0.634 55.780 56.400 0.023 0.000 0.760 111 E CB 1.737 31.448 29.700 0.018 0.000 1.106 111 E HN 0.672 nan 8.360 nan 0.000 0.408 112 T N 1.693 116.256 114.554 0.015 0.000 12.888 112 T HA -0.133 4.219 4.350 0.004 0.000 0.379 112 T C 0.815 175.525 174.700 0.017 0.000 1.454 112 T CA 0.277 62.383 62.100 0.010 0.000 2.146 112 T CB -1.813 67.057 68.868 0.003 0.000 2.723 112 T HN 0.926 nan 8.240 nan 0.000 0.173 113 G N 0.409 109.220 108.800 0.019 0.000 2.527 113 G HA2 0.455 4.417 3.960 0.004 0.000 0.279 113 G HA3 0.455 4.417 3.960 0.004 0.000 0.279 113 G C 1.290 176.221 174.900 0.053 0.000 1.374 113 G CA 0.466 45.582 45.100 0.025 0.000 1.053 113 G HN 1.407 nan 8.290 nan 0.000 0.539 114 G N -1.714 107.131 108.800 0.076 0.000 2.572 114 G HA2 0.326 4.289 3.960 0.004 0.000 0.214 114 G HA3 0.326 4.289 3.960 0.004 0.000 0.214 114 G C 0.663 175.658 174.900 0.158 0.000 1.246 114 G CA 1.530 46.703 45.100 0.122 0.000 0.835 114 G HN 1.058 nan 8.290 nan 0.000 0.551 115 T N -1.200 113.482 114.554 0.214 0.000 2.916 115 T HA 0.518 4.871 4.350 0.004 0.000 0.298 115 T C -0.666 174.171 174.700 0.229 0.000 1.031 115 T CA -0.553 61.705 62.100 0.263 0.000 0.993 115 T CB 2.063 71.137 68.868 0.345 0.000 1.045 115 T HN 0.319 nan 8.240 nan 0.000 0.454 119 F N 4.163 124.102 119.950 -0.018 0.000 2.427 119 F HA 0.669 5.199 4.527 0.005 0.000 0.346 119 F C -1.036 174.848 175.800 0.140 0.000 1.120 119 F CA -0.574 57.434 58.000 0.013 0.000 1.033 119 F CB 1.128 40.158 39.000 0.049 0.000 1.126 119 F HN 0.395 nan 8.300 nan 0.000 0.462 120 Y N 7.395 127.320 120.300 -0.625 0.000 2.409 120 Y HA 0.517 5.070 4.550 0.004 0.000 0.343 120 Y C -2.130 173.332 175.900 -0.730 0.000 0.973 120 Y CA -1.281 56.520 58.100 -0.500 0.000 1.064 120 Y CB 1.202 39.536 38.460 -0.210 0.000 1.207 120 Y HN 0.652 nan 8.280 nan 0.000 0.452 121 Y N 6.303 125.804 120.300 -1.332 0.000 2.457 121 Y HA 0.642 5.195 4.550 0.005 0.000 0.343 121 Y C -1.526 173.873 175.900 -0.836 0.000 0.994 121 Y CA -1.114 56.423 58.100 -0.940 0.000 1.031 121 Y CB 1.351 39.469 38.460 -0.571 0.000 1.246 121 Y HN 0.770 nan 8.280 nan 0.000 0.449 122 R N 4.150 124.053 120.500 -0.996 0.000 2.513 122 R HA 0.677 5.020 4.340 0.004 0.000 0.301 122 R C -1.677 174.255 176.300 -0.613 0.000 0.968 122 R CA -0.524 55.184 56.100 -0.652 0.000 0.872 122 R CB 1.695 31.771 30.300 -0.372 0.000 1.177 122 R HN 0.717 nan 8.270 nan 0.000 0.444 123 S N 4.350 119.889 115.700 -0.270 0.000 2.548 123 S HA 0.419 4.892 4.470 0.004 0.000 0.276 123 S C -0.977 173.704 174.600 0.136 0.000 1.129 123 S CA -0.698 57.477 58.200 -0.041 0.000 0.931 123 S CB 1.130 64.429 63.200 0.165 0.000 1.068 123 S HN 0.568 nan 8.310 nan 0.000 0.480 124 L N 4.405 125.661 121.223 0.055 0.000 2.313 124 L HA 0.466 4.809 4.340 0.004 0.000 0.282 124 L C 0.068 176.861 176.870 -0.128 0.000 1.092 124 L CA -0.479 54.296 54.840 -0.107 0.000 0.831 124 L CB 1.411 43.382 42.059 -0.147 0.000 1.159 124 L HN 0.554 nan 8.230 nan 0.000 0.442 125 V N 4.443 124.292 119.914 -0.109 0.000 2.394 125 V HA 0.308 4.430 4.120 0.004 0.000 0.282 125 V C -0.006 176.120 176.094 0.052 0.000 1.031 125 V CA -0.565 61.660 62.300 -0.125 0.000 0.881 125 V CB 1.735 33.420 31.823 -0.230 0.000 0.982 125 V HN 0.766 nan 8.190 nan 0.000 0.451 126 E N 4.897 125.088 120.200 -0.014 0.000 2.316 126 E HA 0.238 4.591 4.350 0.004 0.000 0.275 126 E C -0.170 176.442 176.600 0.020 0.000 1.029 126 E CA 0.183 56.569 56.400 -0.024 0.000 0.871 126 E CB 0.752 30.404 29.700 -0.080 0.000 1.022 126 E HN 0.750 nan 8.360 nan 0.000 0.418 127 K N 3.205 123.513 120.400 -0.155 0.000 2.234 127 K HA 0.120 4.443 4.320 0.004 0.000 0.282 127 K C -0.530 175.831 176.600 -0.398 0.000 1.039 127 K CA -0.255 55.789 56.287 -0.405 0.000 0.928 127 K CB 0.614 32.657 32.500 -0.762 0.000 1.039 127 K HN 0.529 nan 8.250 nan 0.000 0.470 128 E N 2.840 122.618 120.200 -0.703 0.000 2.319 128 E HA 0.137 4.490 4.350 0.004 0.000 0.268 128 E C -0.555 175.745 176.600 -0.501 0.000 1.050 128 E CA -0.663 55.273 56.400 -0.773 0.000 0.878 128 E CB 0.949 29.872 29.700 -1.296 0.000 1.066 128 E HN 0.403 nan 8.360 nan 0.000 0.406 129 R N 1.879 122.200 120.500 -0.298 0.000 2.486 129 R HA -0.137 4.206 4.340 0.004 0.000 0.304 129 R C 0.082 176.343 176.300 -0.064 0.000 0.913 129 R CA 0.819 56.829 56.100 -0.149 0.000 1.124 129 R CB -0.104 30.131 30.300 -0.107 0.000 0.891 129 R HN 0.627 nan 8.270 nan 0.000 0.410 130 R N 0.241 120.741 120.500 -0.001 0.000 3.951 130 R HA -0.199 4.144 4.340 0.004 0.000 0.352 130 R C -0.557 175.856 176.300 0.189 0.000 1.178 130 R CA 0.581 56.722 56.100 0.068 0.000 0.949 130 R CB -1.543 28.788 30.300 0.053 0.000 1.452 130 R HN 0.328 nan 8.270 nan 0.000 0.540 131 F N 2.464 122.395 119.950 -0.031 0.000 2.543 131 F HA 0.047 4.576 4.527 0.004 0.000 0.375 131 F C 1.837 177.639 175.800 0.004 0.000 1.075 131 F CA 0.162 58.158 58.000 -0.006 0.000 1.225 131 F CB 0.468 39.458 39.000 -0.016 0.000 1.099 131 F HN 0.055 nan 8.300 nan 0.000 0.561 132 T N 0.712 115.304 114.554 0.063 0.000 2.766 132 T HA 0.129 4.482 4.350 0.004 0.000 0.295 132 T C 1.366 176.080 174.700 0.024 0.000 1.024 132 T CA -0.419 61.692 62.100 0.019 0.000 1.018 132 T CB 0.432 69.285 68.868 -0.024 0.000 1.002 132 T HN 0.629 nan 8.240 nan 0.000 0.532 133 N N -0.344 118.380 118.700 0.040 0.000 2.149 133 N HA -0.106 4.637 4.740 0.004 0.000 0.188 133 N C 1.651 177.186 175.510 0.041 0.000 1.019 133 N CA 0.711 53.804 53.050 0.073 0.000 0.857 133 N CB -0.259 38.260 38.487 0.054 0.000 0.997 133 N HN 0.433 nan 8.380 nan 0.000 0.426 134 L N 1.780 122.991 121.223 -0.020 0.000 2.044 134 L HA -0.084 4.258 4.340 0.004 0.000 0.205 134 L C 1.855 178.650 176.870 -0.126 0.000 1.075 134 L CA 1.649 56.455 54.840 -0.056 0.000 0.747 134 L CB -0.382 41.644 42.059 -0.055 0.000 0.903 134 L HN 0.095 nan 8.230 nan 0.000 0.435 135 E N -1.677 118.378 120.200 -0.240 0.000 2.085 135 E HA -0.293 4.060 4.350 0.004 0.000 0.194 135 E C 2.052 178.326 176.600 -0.543 0.000 0.994 135 E CA 1.560 57.638 56.400 -0.538 0.000 0.801 135 E CB -0.356 28.762 29.700 -0.971 0.000 0.743 135 E HN 0.499 nan 8.360 nan 0.000 0.453 136 Y N 1.980 122.038 120.300 -0.404 0.000 2.200 136 Y HA -0.211 4.342 4.550 0.005 0.000 0.290 136 Y C 2.283 178.190 175.900 0.012 0.000 1.137 136 Y CA 1.708 59.799 58.100 -0.015 0.000 1.163 136 Y CB -0.182 38.357 38.460 0.131 0.000 0.988 136 Y HN -0.148 nan 8.280 nan 0.000 0.518 137 K N 0.080 120.422 120.400 -0.097 0.000 2.057 137 K HA -0.235 4.088 4.320 0.004 0.000 0.207 137 K C 1.961 178.493 176.600 -0.113 0.000 1.049 137 K CA 2.010 58.213 56.287 -0.141 0.000 0.931 137 K CB -0.265 32.199 32.500 -0.060 0.000 0.714 137 K HN 0.444 nan 8.250 nan 0.000 0.440 138 Q N 0.456 120.200 119.800 -0.093 0.000 2.084 138 Q HA -0.168 4.175 4.340 0.004 0.000 0.202 138 Q C 2.118 178.110 176.000 -0.013 0.000 0.978 138 Q CA 1.689 57.458 55.803 -0.057 0.000 0.844 138 Q CB -0.111 28.584 28.738 -0.072 0.000 0.898 138 Q HN 0.328 nan 8.270 nan 0.000 0.426 139 K N 1.345 121.747 120.400 0.003 0.000 2.097 139 K HA -0.171 4.151 4.320 0.004 0.000 0.206 139 K C 1.717 178.371 176.600 0.091 0.000 1.049 139 K CA 1.262 57.617 56.287 0.112 0.000 0.933 139 K CB 0.158 32.841 32.500 0.305 0.000 0.717 139 K HN 0.025 nan 8.250 nan 0.000 0.442 140 K N 0.420 120.794 120.400 -0.044 0.000 2.103 140 K HA -0.151 4.172 4.320 0.004 0.000 0.204 140 K C 2.081 178.756 176.600 0.125 0.000 1.052 140 K CA 1.301 57.594 56.287 0.010 0.000 0.945 140 K CB -0.036 32.361 32.500 -0.172 0.000 0.722 140 K HN -0.013 nan 8.250 nan 0.000 0.443 141 K N 1.899 122.331 120.400 0.054 0.000 2.026 141 K HA -0.172 4.150 4.320 0.004 0.000 0.208 141 K C 1.748 178.430 176.600 0.137 0.000 1.048 141 K CA 1.658 57.989 56.287 0.074 0.000 0.929 141 K CB 0.008 32.517 32.500 0.014 0.000 0.713 141 K HN 0.080 nan 8.250 nan 0.000 0.439 142 E N -1.062 119.211 120.200 0.121 0.000 2.051 142 E HA -0.214 4.139 4.350 0.004 0.000 0.192 142 E C 1.837 178.530 176.600 0.154 0.000 0.991 142 E CA 1.509 57.981 56.400 0.119 0.000 0.799 142 E CB -0.285 29.482 29.700 0.111 0.000 0.748 142 E HN 0.383 nan 8.360 nan 0.000 0.449 143 Y N 0.819 121.178 120.300 0.097 0.000 2.145 143 Y HA -0.300 4.253 4.550 0.005 0.000 0.286 143 Y C 2.392 178.384 175.900 0.154 0.000 1.145 143 Y CA 2.154 60.323 58.100 0.114 0.000 1.148 143 Y CB -0.363 38.168 38.460 0.117 0.000 0.981 143 Y HN 0.224 nan 8.280 nan 0.000 0.507 144 H N -0.044 119.060 119.070 0.056 0.000 2.319 144 H HA -0.172 4.387 4.556 0.005 0.000 0.299 144 H C 1.387 176.714 175.328 -0.002 0.000 1.092 144 H CA 2.203 58.272 56.048 0.035 0.000 1.302 144 H CB -0.206 29.616 29.762 0.100 0.000 1.373 144 H HN 0.384 nan 8.280 nan 0.000 0.497 145 D N 0.941 121.412 120.400 0.118 0.000 2.144 145 D HA 0.016 4.659 4.640 0.004 0.000 0.200 145 D C 1.252 177.529 176.300 -0.037 0.000 0.978 145 D CA 0.853 54.888 54.000 0.058 0.000 0.833 145 D CB -0.464 40.392 40.800 0.094 0.000 0.961 145 D HN 0.440 nan 8.370 nan 0.000 0.470 149 H N 1.548 120.541 119.070 -0.128 0.000 2.353 149 H HA 0.016 4.575 4.556 0.005 0.000 0.300 149 H C 2.007 177.217 175.328 -0.197 0.000 1.090 149 H CA 2.691 58.665 56.048 -0.124 0.000 1.327 149 H CB -0.311 29.388 29.762 -0.104 0.000 1.383 149 H HN 0.420 nan 8.280 nan 0.000 0.508 150 G N -0.928 107.677 108.800 -0.324 0.000 2.422 150 G HA2 -0.229 3.733 3.960 0.004 0.000 0.218 150 G HA3 -0.229 3.733 3.960 0.004 0.000 0.218 150 G C 1.263 175.775 174.900 -0.646 0.000 1.146 150 G CA 0.751 45.545 45.100 -0.510 0.000 0.769 150 G HN 0.371 nan 8.290 nan 0.000 0.547 151 F N 1.236 120.868 119.950 -0.530 0.000 2.163 151 F HA 0.079 4.608 4.527 0.004 0.000 0.297 151 F C 2.711 177.905 175.800 -1.010 0.000 1.094 151 F CA 0.999 58.473 58.000 -0.877 0.000 1.290 151 F CB -0.196 38.268 39.000 -0.894 0.000 1.017 151 F HN 0.046 nan 8.300 nan 0.000 0.483 152 E N 0.687 120.679 120.200 -0.348 0.000 2.070 152 E HA -0.180 4.172 4.350 0.004 0.000 0.197 152 E C 1.417 177.899 176.600 -0.196 0.000 1.004 152 E CA 0.710 57.007 56.400 -0.172 0.000 0.805 152 E CB -0.783 28.867 29.700 -0.082 0.000 0.744 152 E HN 0.300 nan 8.360 nan 0.000 0.451 156 D N 1.042 121.572 120.400 0.216 0.000 2.249 156 D HA 0.002 4.645 4.640 0.004 0.000 0.205 156 D C 1.133 177.601 176.300 0.279 0.000 0.962 156 D CA 0.772 54.899 54.000 0.212 0.000 0.860 156 D CB 0.146 41.032 40.800 0.143 0.000 0.955 156 D HN 0.196 nan 8.370 nan 0.000 0.505 160 H N -0.067 119.033 119.070 0.049 0.000 2.428 160 H HA -0.021 4.536 4.556 0.003 0.000 0.296 160 H C 2.113 177.363 175.328 -0.131 0.000 1.062 160 H CA 1.898 57.943 56.048 -0.005 0.000 1.350 160 H CB 0.036 29.851 29.762 0.088 0.000 1.403 160 H HN 0.276 nan 8.280 nan 0.000 0.533 161 V N 1.414 121.300 119.914 -0.047 0.000 2.407 161 V HA -0.230 3.892 4.120 0.004 0.000 0.248 161 V C 2.576 178.517 176.094 -0.256 0.000 1.055 161 V CA 1.488 63.724 62.300 -0.107 0.000 1.049 161 V CB -0.459 31.321 31.823 -0.072 0.000 0.662 161 V HN 0.271 nan 8.190 nan 0.000 0.455 162 I N -0.041 120.239 120.570 -0.482 0.000 2.202 162 I HA -0.218 3.955 4.170 0.004 0.000 0.242 162 I C 2.570 178.272 176.117 -0.691 0.000 1.091 162 I CA 1.731 62.576 61.300 -0.759 0.000 1.368 162 I CB -0.412 36.788 38.000 -1.333 0.000 1.058 162 I HN 0.322 nan 8.210 nan 0.000 0.410 163 E N 1.086 120.943 120.200 -0.572 0.000 2.130 163 E HA -0.218 4.135 4.350 0.004 0.000 0.196 163 E C 1.547 178.089 176.600 -0.096 0.000 0.998 163 E CA 1.947 58.229 56.400 -0.198 0.000 0.806 163 E CB -0.069 29.531 29.700 -0.166 0.000 0.738 163 E HN 0.396 nan 8.360 nan 0.000 0.459 164 T N -0.740 113.757 114.554 -0.096 0.000 3.188 164 T HA 0.060 4.412 4.350 0.004 0.000 0.250 164 T C 1.112 175.773 174.700 -0.065 0.000 1.077 164 T CA 0.467 62.542 62.100 -0.042 0.000 0.967 164 T CB 0.070 68.934 68.868 -0.006 0.000 1.006 164 T HN 0.211 nan 8.240 nan 0.000 0.552 165 S N -0.716 114.917 115.700 -0.112 0.000 2.539 165 S HA 0.120 4.592 4.470 0.004 0.000 0.221 165 S C 1.582 176.137 174.600 -0.075 0.000 0.987 165 S CA -0.267 57.876 58.200 -0.096 0.000 0.929 165 S CB 0.062 63.185 63.200 -0.129 0.000 0.832 165 S HN 0.239 nan 8.310 nan 0.000 0.492 166 T N 1.494 116.009 114.554 -0.065 0.000 3.014 166 T HA 0.278 4.630 4.350 0.004 0.000 0.250 166 T C 1.387 176.089 174.700 0.004 0.000 1.060 166 T CA 0.367 62.455 62.100 -0.020 0.000 1.040 166 T CB 0.111 68.993 68.868 0.025 0.000 0.971 166 T HN 0.474 nan 8.240 nan 0.000 0.497 167 Q N -0.557 119.242 119.800 -0.002 0.000 2.322 167 Q HA 0.314 4.656 4.340 0.004 0.000 0.250 167 Q C 0.592 176.593 176.000 0.002 0.000 0.853 167 Q CA 0.041 55.849 55.803 0.009 0.000 0.951 167 Q CB 0.876 29.626 28.738 0.020 0.000 1.114 167 Q HN 0.194 nan 8.270 nan 0.000 0.523 168 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 168 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 168 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 168 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 168 Q HN 0.000 nan 8.270 nan 0.000 0.481