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 2hr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDFD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 M N 1.854 121.414 119.600 -0.067 0.000 2.530 2 M HA 0.929 5.405 4.480 -0.007 0.000 0.307 2 M C -1.400 174.851 176.300 -0.082 0.000 1.161 2 M CA -0.552 54.697 55.300 -0.085 0.000 0.903 2 M CB 2.578 35.132 32.600 -0.077 0.000 1.711 2 M HN 0.580 nan 8.290 nan 0.000 0.451 3 K N 2.051 122.385 120.400 -0.109 0.000 2.553 3 K HA 0.427 4.743 4.320 -0.007 0.000 0.250 3 K C -1.302 175.219 176.600 -0.132 0.000 0.953 3 K CA -0.619 55.597 56.287 -0.118 0.000 0.800 3 K CB 2.043 34.454 32.500 -0.149 0.000 1.243 3 K HN 0.941 nan 8.250 nan 0.000 0.435 4 K N 3.504 123.847 120.400 -0.096 0.000 2.322 4 K HA 0.355 4.670 4.320 -0.007 0.000 0.283 4 K C -0.044 176.495 176.600 -0.103 0.000 1.042 4 K CA 0.007 56.244 56.287 -0.084 0.000 0.958 4 K CB 0.659 33.128 32.500 -0.052 0.000 0.984 4 K HN 0.435 nan 8.250 nan 0.000 0.473 5 I N 2.921 123.429 120.570 -0.103 0.000 2.447 5 I HA 0.088 4.253 4.170 -0.007 0.000 0.287 5 I C -0.584 175.516 176.117 -0.028 0.000 1.023 5 I CA -1.016 60.227 61.300 -0.094 0.000 1.083 5 I CB 1.973 39.873 38.000 -0.168 0.000 1.245 5 I HN 0.460 nan 8.210 nan 0.000 0.434 6 D N 5.044 125.443 120.400 -0.003 0.000 2.458 6 D HA 0.169 4.805 4.640 -0.007 0.000 0.243 6 D C -0.415 175.923 176.300 0.063 0.000 1.146 6 D CA 0.490 54.513 54.000 0.037 0.000 0.877 6 D CB 1.686 42.528 40.800 0.070 0.000 1.176 6 D HN 0.099 nan 8.370 nan 0.000 0.461 7 V N 2.513 122.459 119.914 0.054 0.000 2.709 7 V HA 0.372 4.488 4.120 -0.007 0.000 0.308 7 V C -0.928 175.194 176.094 0.046 0.000 1.062 7 V CA -0.829 61.508 62.300 0.061 0.000 0.901 7 V CB 2.057 33.916 31.823 0.060 0.000 1.003 7 V HN 0.448 nan 8.190 nan 0.000 0.425 8 K N 5.366 125.792 120.400 0.042 0.000 2.274 8 K HA 0.625 4.941 4.320 -0.007 0.000 0.262 8 K C -1.135 175.484 176.600 0.031 0.000 0.961 8 K CA -0.572 55.731 56.287 0.028 0.000 0.833 8 K CB 1.696 34.203 32.500 0.012 0.000 1.102 8 K HN 0.587 nan 8.250 nan 0.000 0.436 9 I N 6.235 126.822 120.570 0.030 0.000 2.352 9 I HA 0.102 4.267 4.170 -0.007 0.000 0.290 9 I C 1.121 177.256 176.117 0.030 0.000 1.036 9 I CA -0.266 61.056 61.300 0.036 0.000 1.336 9 I CB 0.520 38.541 38.000 0.034 0.000 1.407 9 I HN 0.756 nan 8.210 nan 0.000 0.497 10 L N 2.754 123.999 121.223 0.037 0.000 2.463 10 L HA 0.308 4.644 4.340 -0.007 0.000 0.219 10 L C 0.756 177.649 176.870 0.039 0.000 1.088 10 L CA 0.481 55.339 54.840 0.031 0.000 0.849 10 L CB 0.212 42.290 42.059 0.031 0.000 1.012 10 L HN 0.606 nan 8.230 nan 0.000 0.468 11 D N 0.401 120.833 120.400 0.055 0.000 2.629 11 D HA 0.199 4.835 4.640 -0.007 0.000 0.250 11 D C -2.065 174.263 176.300 0.047 0.000 1.126 11 D CA -1.799 52.238 54.000 0.061 0.000 0.852 11 D CB 2.770 43.633 40.800 0.106 0.000 1.335 11 D HN -0.200 nan 8.370 nan 0.000 0.518 12 P HA 0.003 nan 4.420 nan 0.000 0.234 12 P C 0.872 178.150 177.300 -0.037 0.000 1.167 12 P CA 0.347 63.444 63.100 -0.006 0.000 0.763 12 P CB 0.442 32.133 31.700 -0.014 0.000 0.835 13 R N -0.466 119.996 120.500 -0.064 0.000 2.193 13 R HA 0.087 4.423 4.340 -0.007 0.000 0.213 13 R C 0.628 176.885 176.300 -0.071 0.000 1.055 13 R CA 0.157 56.142 56.100 -0.193 0.000 0.995 13 R CB -0.307 29.687 30.300 -0.510 0.000 0.893 13 R HN 0.062 nan 8.270 nan 0.000 0.459 14 V N 1.135 121.093 119.914 0.073 0.000 2.521 14 V HA 0.192 4.308 4.120 -0.007 0.000 0.286 14 V C 1.264 177.398 176.094 0.067 0.000 1.034 14 V CA 1.065 63.444 62.300 0.132 0.000 1.045 14 V CB 0.818 32.725 31.823 0.140 0.000 0.974 14 V HN 0.718 nan 8.190 nan 0.000 0.480 15 G N 4.199 113.041 108.800 0.070 0.000 2.176 15 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.253 15 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.253 15 G C 0.692 175.602 174.900 0.017 0.000 0.979 15 G CA 0.462 45.587 45.100 0.040 0.000 0.641 15 G HN 0.565 nan 8.290 nan 0.000 0.530 16 K N -0.613 119.785 120.400 -0.005 0.000 3.857 16 K HA 0.315 4.631 4.320 -0.007 0.000 0.259 16 K C 1.772 178.335 176.600 -0.062 0.000 1.373 16 K CA 0.484 56.747 56.287 -0.039 0.000 1.484 16 K CB -0.590 31.870 32.500 -0.067 0.000 2.418 16 K HN 0.056 nan 8.250 nan 0.000 0.500 17 E N 0.771 120.868 120.200 -0.172 0.000 2.118 17 E HA -0.026 4.319 4.350 -0.007 0.000 0.195 17 E C 0.045 176.600 176.600 -0.075 0.000 0.992 17 E CA 1.191 57.447 56.400 -0.239 0.000 0.804 17 E CB -0.050 29.337 29.700 -0.520 0.000 0.741 17 E HN 0.198 nan 8.360 nan 0.000 0.458 18 F N 0.709 120.663 119.950 0.006 0.000 2.359 18 F HA 0.332 4.859 4.527 0.000 0.000 0.370 18 F C -2.128 173.677 175.800 0.008 0.000 1.077 18 F CA -3.161 54.844 58.000 0.007 0.000 1.136 18 F CB 1.312 40.317 39.000 0.009 0.000 1.387 18 F HN -0.256 nan 8.300 nan 0.000 0.468 19 P HA -0.077 nan 4.420 nan 0.000 0.266 19 P C -0.050 177.303 177.300 0.089 0.000 1.193 19 P CA -0.085 63.075 63.100 0.100 0.000 0.770 19 P CB 0.614 32.358 31.700 0.073 0.000 0.836 20 L N 4.072 125.333 121.223 0.065 0.000 2.483 20 L HA 0.086 4.422 4.340 -0.007 0.000 0.276 20 L C -1.730 175.157 176.870 0.027 0.000 1.213 20 L CA -0.988 53.882 54.840 0.050 0.000 0.843 20 L CB -0.914 41.170 42.059 0.043 0.000 1.107 20 L HN 0.287 nan 8.230 nan 0.000 0.487 21 P HA 0.114 nan 4.420 nan 0.000 0.266 21 P C -0.564 176.701 177.300 -0.058 0.000 1.195 21 P CA 0.079 63.159 63.100 -0.033 0.000 0.768 21 P CB 0.553 32.228 31.700 -0.041 0.000 0.838 22 T N -0.542 113.959 114.554 -0.088 0.000 2.883 22 T HA 0.486 4.832 4.350 -0.007 0.000 0.301 22 T C -0.987 173.628 174.700 -0.141 0.000 1.158 22 T CA -0.802 61.252 62.100 -0.077 0.000 1.007 22 T CB 0.581 69.462 68.868 0.022 0.000 1.186 22 T HN 0.083 nan 8.240 nan 0.000 0.499 23 Y N 1.020 121.348 120.300 0.046 0.000 2.359 23 Y HA 0.507 5.053 4.550 -0.006 0.000 0.334 23 Y C 1.812 177.731 175.900 0.032 0.000 1.058 23 Y CA -0.174 57.951 58.100 0.042 0.000 1.244 23 Y CB 0.851 39.335 38.460 0.040 0.000 1.187 23 Y HN 0.985 nan 8.280 nan 0.000 0.510 24 A N 2.483 125.398 122.820 0.159 0.000 1.883 24 A HA -0.110 4.206 4.320 -0.007 0.000 0.217 24 A C 1.209 178.853 177.584 0.101 0.000 1.186 24 A CA 2.114 54.214 52.037 0.104 0.000 0.624 24 A CB -0.735 18.311 19.000 0.078 0.000 0.822 24 A HN 0.730 nan 8.150 nan 0.000 0.444 25 T N -4.855 109.765 114.554 0.111 0.000 2.887 25 T HA 0.458 4.803 4.350 -0.007 0.000 0.292 25 T C 0.832 175.562 174.700 0.049 0.000 1.087 25 T CA 0.260 62.401 62.100 0.067 0.000 1.009 25 T CB 1.388 70.284 68.868 0.047 0.000 1.203 25 T HN 0.547 nan 8.240 nan 0.000 0.518 26 S N -0.515 115.193 115.700 0.013 0.000 2.469 26 S HA 0.091 4.557 4.470 -0.007 0.000 0.238 26 S C 1.799 176.369 174.600 -0.049 0.000 0.998 26 S CA 0.790 58.973 58.200 -0.029 0.000 0.957 26 S CB -0.808 62.378 63.200 -0.024 0.000 0.764 26 S HN 1.171 nan 8.310 nan 0.000 0.514 27 G N 0.449 109.240 108.800 -0.016 0.000 3.159 27 G HA2 0.325 4.281 3.960 -0.007 0.000 0.232 27 G HA3 0.325 4.281 3.960 -0.007 0.000 0.232 27 G C 0.025 174.929 174.900 0.007 0.000 1.116 27 G CA -0.414 44.678 45.100 -0.014 0.000 0.767 27 G HN 0.449 nan 8.290 nan 0.000 0.547 28 S N 0.600 116.324 115.700 0.040 0.000 2.533 28 S HA 0.412 4.878 4.470 -0.007 0.000 0.282 28 S C 1.502 176.179 174.600 0.127 0.000 1.304 28 S CA 0.109 58.381 58.200 0.120 0.000 1.063 28 S CB 1.720 65.063 63.200 0.239 0.000 0.881 28 S HN 0.398 nan 8.310 nan 0.000 0.493 29 A N 3.339 126.241 122.820 0.137 0.000 1.930 29 A HA 0.394 4.710 4.320 -0.007 0.000 0.215 29 A C 1.136 178.895 177.584 0.293 0.000 1.176 29 A CA 0.841 52.965 52.037 0.145 0.000 0.632 29 A CB -0.406 18.648 19.000 0.090 0.000 0.819 29 A HN 0.822 nan 8.150 nan 0.000 0.445 30 G N -1.004 107.970 108.800 0.290 0.000 2.569 30 G HA2 0.568 4.524 3.960 -0.007 0.000 0.300 30 G HA3 0.568 4.524 3.960 -0.007 0.000 0.300 30 G C -1.014 173.921 174.900 0.058 0.000 1.269 30 G CA -0.520 44.705 45.100 0.209 0.000 0.959 30 G HN 0.597 nan 8.290 nan 0.000 0.478 31 L N -1.417 119.699 121.223 -0.179 0.000 2.342 31 L HA 0.683 5.019 4.340 -0.007 0.000 0.271 31 L C -0.901 175.882 176.870 -0.145 0.000 1.008 31 L CA -1.389 53.258 54.840 -0.320 0.000 0.818 31 L CB 1.530 43.206 42.059 -0.637 0.000 1.296 31 L HN 0.168 nan 8.230 nan 0.000 0.427 32 D N 2.213 122.551 120.400 -0.104 0.000 2.308 32 D HA 0.484 5.120 4.640 -0.007 0.000 0.251 32 D C -0.334 175.934 176.300 -0.054 0.000 1.127 32 D CA 0.202 54.167 54.000 -0.058 0.000 0.876 32 D CB 1.492 42.273 40.800 -0.031 0.000 1.176 32 D HN 0.481 nan 8.370 nan 0.000 0.446 33 L N 2.462 123.658 121.223 -0.045 0.000 2.325 33 L HA 0.465 4.801 4.340 -0.007 0.000 0.279 33 L C 0.834 177.679 176.870 -0.043 0.000 1.054 33 L CA -0.704 54.113 54.840 -0.038 0.000 0.804 33 L CB 1.139 43.176 42.059 -0.037 0.000 1.200 33 L HN 0.068 nan 8.230 nan 0.000 0.436 34 R N 1.572 122.041 120.500 -0.051 0.000 2.532 34 R HA 0.620 4.956 4.340 -0.007 0.000 0.295 34 R C -0.445 175.759 176.300 -0.161 0.000 0.968 34 R CA -0.826 55.216 56.100 -0.097 0.000 0.916 34 R CB 1.829 32.074 30.300 -0.091 0.000 1.124 34 R HN 0.717 nan 8.270 nan 0.000 0.463 35 A N 1.736 124.430 122.820 -0.210 0.000 2.451 35 A HA 0.082 4.398 4.320 -0.007 0.000 0.266 35 A C -0.043 177.239 177.584 -0.503 0.000 1.119 35 A CA -0.268 51.621 52.037 -0.247 0.000 0.786 35 A CB 0.105 18.996 19.000 -0.180 0.000 1.061 35 A HN 0.822 nan 8.150 nan 0.000 0.503 36 C N 6.047 125.129 119.300 -0.363 0.000 2.135 36 C HA 0.680 5.135 4.460 -0.007 0.000 0.345 36 C C -0.335 174.568 174.990 -0.146 0.000 1.067 36 C CA -0.421 58.372 59.018 -0.376 0.000 1.517 36 C CB -2.467 25.249 27.740 -0.040 0.000 1.923 36 C HN 0.716 nan 8.230 nan 0.000 0.466 37 L N 5.637 126.765 121.223 -0.159 0.000 2.371 37 L HA 0.503 4.839 4.340 -0.007 0.000 0.262 37 L C 0.681 177.634 176.870 0.139 0.000 1.006 37 L CA -0.587 54.251 54.840 -0.003 0.000 0.818 37 L CB 1.804 43.833 42.059 -0.049 0.000 1.354 37 L HN 0.439 nan 8.230 nan 0.000 0.415 38 N N 0.034 118.801 118.700 0.112 0.000 2.333 38 N HA 0.037 4.773 4.740 -0.007 0.000 0.178 38 N C -0.517 175.047 175.510 0.090 0.000 1.018 38 N CA 0.841 53.961 53.050 0.116 0.000 0.882 38 N CB 0.327 38.857 38.487 0.073 0.000 0.984 38 N HN 0.589 nan 8.380 nan 0.000 0.434 39 D N -1.088 119.347 120.400 0.058 0.000 2.583 39 D HA 0.350 4.986 4.640 -0.007 0.000 0.248 39 D C -0.739 175.570 176.300 0.015 0.000 1.209 39 D CA -0.613 53.408 54.000 0.036 0.000 0.848 39 D CB 2.246 43.060 40.800 0.023 0.000 1.431 39 D HN -0.030 nan 8.370 nan 0.000 0.436 40 A N 0.444 123.265 122.820 0.000 0.000 2.507 40 A HA 0.357 4.673 4.320 -0.007 0.000 0.235 40 A C -0.094 177.481 177.584 -0.014 0.000 1.070 40 A CA 0.032 52.056 52.037 -0.021 0.000 0.768 40 A CB 0.366 19.340 19.000 -0.043 0.000 1.011 40 A HN 0.275 nan 8.150 nan 0.000 0.502 41 V N 2.037 121.942 119.914 -0.015 0.000 2.444 41 V HA 0.328 4.444 4.120 -0.007 0.000 0.294 41 V C -0.167 175.929 176.094 0.004 0.000 1.022 41 V CA -0.504 61.798 62.300 0.003 0.000 0.850 41 V CB 1.435 33.269 31.823 0.019 0.000 0.992 41 V HN 0.990 nan 8.190 nan 0.000 0.426 42 E N 3.825 124.027 120.200 0.004 0.000 2.194 42 E HA 0.461 4.807 4.350 -0.007 0.000 0.284 42 E C -1.080 175.546 176.600 0.044 0.000 1.035 42 E CA -0.300 56.104 56.400 0.007 0.000 0.836 42 E CB 1.313 31.010 29.700 -0.004 0.000 1.070 42 E HN 0.530 nan 8.360 nan 0.000 0.401 43 L N 4.693 125.965 121.223 0.082 0.000 2.295 43 L HA 0.607 4.943 4.340 -0.007 0.000 0.281 43 L C -0.481 176.447 176.870 0.097 0.000 1.018 43 L CA -0.370 54.531 54.840 0.102 0.000 0.841 43 L CB 0.852 42.995 42.059 0.140 0.000 1.218 43 L HN 0.654 nan 8.230 nan 0.000 0.424 44 A N 6.414 129.278 122.820 0.073 0.000 2.406 44 A HA 0.585 4.901 4.320 -0.007 0.000 0.243 44 A C -2.353 175.269 177.584 0.063 0.000 1.082 44 A CA -1.061 51.013 52.037 0.062 0.000 0.786 44 A CB -0.579 18.452 19.000 0.051 0.000 1.029 44 A HN 0.630 nan 8.150 nan 0.000 0.495 45 P HA 0.244 nan 4.420 nan 0.000 0.264 45 P C 1.003 178.344 177.300 0.069 0.000 1.193 45 P CA 1.907 65.025 63.100 0.030 0.000 0.763 45 P CB 0.610 32.321 31.700 0.018 0.000 0.810 46 G N 1.965 110.825 108.800 0.100 0.000 2.253 46 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.251 46 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.251 46 G C 0.089 175.185 174.900 0.328 0.000 0.998 46 G CA -0.146 45.105 45.100 0.252 0.000 0.621 46 G HN 0.493 nan 8.290 nan 0.000 0.524 47 D N 0.756 121.294 120.400 0.230 0.000 2.348 47 D HA 0.642 5.278 4.640 -0.007 0.000 0.249 47 D C 0.346 176.811 176.300 0.275 0.000 1.110 47 D CA 0.509 54.627 54.000 0.196 0.000 0.967 47 D CB 1.183 42.052 40.800 0.117 0.000 1.139 47 D HN 0.099 nan 8.370 nan 0.000 0.466 48 T N 0.105 114.758 114.554 0.166 0.000 2.841 48 T HA 0.561 4.907 4.350 -0.007 0.000 0.283 48 T C -0.321 174.428 174.700 0.081 0.000 1.000 48 T CA -0.604 61.578 62.100 0.136 0.000 0.977 48 T CB 1.785 70.677 68.868 0.039 0.000 0.979 48 T HN 0.201 nan 8.240 nan 0.000 0.446 49 T N 2.109 116.709 114.554 0.077 0.000 2.909 49 T HA 0.600 4.946 4.350 -0.007 0.000 0.299 49 T C -1.546 173.177 174.700 0.038 0.000 1.073 49 T CA -0.641 61.489 62.100 0.050 0.000 0.999 49 T CB 1.145 70.045 68.868 0.053 0.000 1.098 49 T HN 0.389 nan 8.240 nan 0.000 0.477 50 L N 5.639 126.877 121.223 0.025 0.000 2.260 50 L HA 0.669 5.005 4.340 -0.007 0.000 0.289 50 L C -0.919 175.960 176.870 0.016 0.000 1.057 50 L CA -0.135 54.716 54.840 0.018 0.000 0.811 50 L CB 0.800 42.867 42.059 0.014 0.000 1.184 50 L HN 0.451 nan 8.230 nan 0.000 0.429 51 V N 7.959 127.879 119.914 0.011 0.000 2.370 51 V HA 0.488 4.604 4.120 -0.007 0.000 0.283 51 V C -2.057 174.035 176.094 -0.004 0.000 1.023 51 V CA -1.544 60.756 62.300 -0.001 0.000 0.857 51 V CB 1.398 33.216 31.823 -0.008 0.000 0.985 51 V HN 0.702 nan 8.190 nan 0.000 0.443 52 P HA 0.235 nan 4.420 nan 0.000 0.274 52 P C 0.733 178.027 177.300 -0.011 0.000 1.231 52 P CA -0.176 62.929 63.100 0.007 0.000 0.790 52 P CB 0.814 32.526 31.700 0.020 0.000 0.951 53 T N -2.825 111.735 114.554 0.010 0.000 3.037 53 T HA 0.245 4.591 4.350 -0.007 0.000 0.251 53 T C 1.328 176.050 174.700 0.036 0.000 1.079 53 T CA 0.615 62.718 62.100 0.005 0.000 1.067 53 T CB -0.929 67.952 68.868 0.022 0.000 0.948 53 T HN 0.654 nan 8.240 nan 0.000 0.496 54 G N 1.462 110.294 108.800 0.054 0.000 2.153 54 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.252 54 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.252 54 G C -0.191 174.751 174.900 0.071 0.000 0.994 54 G CA 0.501 45.648 45.100 0.078 0.000 0.698 54 G HN 1.170 nan 8.290 nan 0.000 0.521 55 L N -3.821 117.440 121.223 0.063 0.000 2.469 55 L HA 1.044 5.380 4.340 -0.007 0.000 0.256 55 L C -0.333 176.576 176.870 0.065 0.000 1.006 55 L CA -1.039 53.838 54.840 0.062 0.000 0.832 55 L CB 1.460 43.559 42.059 0.067 0.000 1.421 55 L HN 1.178 nan 8.230 nan 0.000 0.410 56 A N 2.068 124.921 122.820 0.055 0.000 2.365 56 A HA 0.922 5.238 4.320 -0.007 0.000 0.318 56 A C -0.543 177.089 177.584 0.080 0.000 1.091 56 A CA -0.558 51.508 52.037 0.049 0.000 0.763 56 A CB 1.134 20.123 19.000 -0.018 0.000 1.248 56 A HN 1.185 nan 8.150 nan 0.000 0.442 57 I N -0.840 119.805 120.570 0.125 0.000 2.797 57 I HA 0.593 4.759 4.170 -0.007 0.000 0.307 57 I C -0.463 175.778 176.117 0.207 0.000 1.033 57 I CA -0.656 60.742 61.300 0.164 0.000 1.071 57 I CB 2.191 40.321 38.000 0.216 0.000 1.255 57 I HN 0.808 nan 8.210 nan 0.000 0.445 58 H N 4.918 124.030 119.070 0.070 0.000 2.953 58 H HA 0.449 5.001 4.556 -0.007 0.000 0.290 58 H C 0.090 175.462 175.328 0.073 0.000 1.113 58 H CA -0.587 55.496 56.048 0.059 0.000 1.454 58 H CB 1.531 31.304 29.762 0.019 0.000 1.525 58 H HN 0.795 nan 8.280 nan 0.000 0.505 59 I N 3.747 124.349 120.570 0.054 0.000 2.226 59 I HA -0.311 3.855 4.170 -0.007 0.000 0.245 59 I C 2.085 178.071 176.117 -0.217 0.000 1.100 59 I CA 1.725 63.017 61.300 -0.013 0.000 1.374 59 I CB -0.196 37.888 38.000 0.140 0.000 1.057 59 I HN 0.851 nan 8.210 nan 0.000 0.413 60 A N -0.492 122.093 122.820 -0.392 0.000 3.275 60 A HA -0.323 3.993 4.320 -0.007 0.000 0.241 60 A C 0.987 178.485 177.584 -0.144 0.000 0.607 60 A CA 1.464 53.212 52.037 -0.481 0.000 1.181 60 A CB -1.882 16.683 19.000 -0.725 0.000 1.304 60 A HN 0.490 nan 8.150 nan 0.000 0.682 61 D N 0.748 121.092 120.400 -0.093 0.000 2.325 61 D HA 0.443 5.079 4.640 -0.007 0.000 0.251 61 D C -1.115 175.184 176.300 -0.002 0.000 1.196 61 D CA -1.347 52.631 54.000 -0.037 0.000 0.866 61 D CB 1.094 41.874 40.800 -0.034 0.000 1.101 61 D HN 0.293 nan 8.370 nan 0.000 0.476 62 P HA -0.026 nan 4.420 nan 0.000 0.234 62 P C 0.663 177.973 177.300 0.016 0.000 1.167 62 P CA 0.325 63.437 63.100 0.019 0.000 0.763 62 P CB 0.347 32.056 31.700 0.016 0.000 0.835 63 S N -0.744 114.964 115.700 0.013 0.000 2.603 63 S HA 0.168 4.634 4.470 -0.007 0.000 0.220 63 S C 0.729 175.346 174.600 0.029 0.000 0.967 63 S CA 0.177 58.385 58.200 0.014 0.000 0.920 63 S CB -0.359 62.845 63.200 0.007 0.000 0.773 63 S HN 0.133 nan 8.310 nan 0.000 0.529 64 L N 0.581 121.830 121.223 0.044 0.000 2.388 64 L HA 0.825 5.161 4.340 -0.007 0.000 0.264 64 L C -0.495 176.433 176.870 0.097 0.000 0.998 64 L CA -0.740 54.148 54.840 0.079 0.000 0.817 64 L CB 2.040 44.156 42.059 0.095 0.000 1.338 64 L HN 0.047 nan 8.230 nan 0.000 0.414 65 A N 1.390 124.277 122.820 0.111 0.000 2.569 65 A HA 0.981 5.296 4.320 -0.007 0.000 0.290 65 A C -1.367 176.251 177.584 0.058 0.000 1.136 65 A CA -0.380 51.706 52.037 0.082 0.000 0.710 65 A CB 1.929 20.948 19.000 0.032 0.000 1.303 65 A HN 0.752 nan 8.150 nan 0.000 0.413 66 A N 0.423 123.205 122.820 -0.063 0.000 2.356 66 A HA 0.843 5.158 4.320 -0.007 0.000 0.323 66 A C -0.609 176.852 177.584 -0.204 0.000 1.119 66 A CA -0.493 51.360 52.037 -0.307 0.000 0.790 66 A CB 0.889 19.506 19.000 -0.638 0.000 1.273 66 A HN 0.792 nan 8.150 nan 0.000 0.452 67 M N 2.178 121.646 119.600 -0.219 0.000 2.197 67 M HA 0.403 4.879 4.480 -0.007 0.000 0.301 67 M C -0.823 175.390 176.300 -0.146 0.000 0.987 67 M CA 0.147 55.364 55.300 -0.138 0.000 0.921 67 M CB 1.884 34.433 32.600 -0.085 0.000 1.569 67 M HN 0.661 nan 8.290 nan 0.000 0.431 68 M N 4.471 124.001 119.600 -0.117 0.000 2.233 68 M HA 0.610 5.086 4.480 -0.007 0.000 0.355 68 M C -0.988 175.277 176.300 -0.059 0.000 1.191 68 M CA -0.240 55.004 55.300 -0.093 0.000 1.101 68 M CB 0.958 33.509 32.600 -0.081 0.000 1.592 68 M HN 0.591 nan 8.290 nan 0.000 0.461 69 L N 2.984 124.179 121.223 -0.047 0.000 2.350 69 L HA 0.656 4.992 4.340 -0.007 0.000 0.260 69 L C -2.444 174.412 176.870 -0.022 0.000 1.015 69 L CA -2.321 52.503 54.840 -0.027 0.000 0.821 69 L CB 1.994 44.039 42.059 -0.023 0.000 1.370 69 L HN 0.359 nan 8.230 nan 0.000 0.416 70 P HA 0.127 nan 4.420 nan 0.000 0.270 70 P C -0.924 176.364 177.300 -0.021 0.000 1.223 70 P CA -0.253 62.834 63.100 -0.022 0.000 0.785 70 P CB 0.432 32.119 31.700 -0.023 0.000 0.923 71 R N 0.704 121.190 120.500 -0.024 0.000 2.539 71 R HA 0.165 4.501 4.340 -0.007 0.000 0.275 71 R C 1.583 177.881 176.300 -0.003 0.000 1.077 71 R CA -0.138 55.955 56.100 -0.011 0.000 1.097 71 R CB 0.256 30.552 30.300 -0.007 0.000 1.018 71 R HN 0.459 nan 8.270 nan 0.000 0.483 72 S N 1.753 117.457 115.700 0.006 0.000 2.355 72 S HA -0.098 4.368 4.470 -0.007 0.000 0.222 72 S C 1.949 176.574 174.600 0.041 0.000 1.031 72 S CA 1.640 59.848 58.200 0.013 0.000 0.993 72 S CB -0.245 62.953 63.200 -0.002 0.000 0.859 72 S HN 0.826 nan 8.310 nan 0.000 0.453 73 G N 1.774 110.603 108.800 0.049 0.000 2.433 73 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.216 73 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.216 73 G C 1.427 176.391 174.900 0.106 0.000 1.186 73 G CA 0.922 46.073 45.100 0.085 0.000 0.779 73 G HN 0.501 nan 8.290 nan 0.000 0.543 74 L N 0.760 122.030 121.223 0.079 0.000 2.042 74 L HA -0.054 4.282 4.340 -0.007 0.000 0.210 74 L C 3.162 180.007 176.870 -0.043 0.000 1.076 74 L CA 1.252 56.111 54.840 0.031 0.000 0.749 74 L CB -0.688 41.315 42.059 -0.094 0.000 0.893 74 L HN 0.359 nan 8.230 nan 0.000 0.432 75 G N -1.415 107.359 108.800 -0.043 0.000 2.404 75 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.214 75 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.214 75 G C 1.360 176.227 174.900 -0.056 0.000 1.189 75 G CA 0.965 46.021 45.100 -0.074 0.000 0.789 75 G HN 0.415 nan 8.290 nan 0.000 0.533 76 H N 0.671 119.689 119.070 -0.086 0.000 2.321 76 H HA 0.092 4.644 4.556 -0.007 0.000 0.300 76 H C 2.438 177.689 175.328 -0.127 0.000 1.087 76 H CA 1.984 57.977 56.048 -0.091 0.000 1.319 76 H CB 0.054 29.775 29.762 -0.068 0.000 1.379 76 H HN 0.293 nan 8.280 nan 0.000 0.501 77 K N -1.280 118.983 120.400 -0.228 0.000 2.166 77 K HA 0.002 4.317 4.320 -0.007 0.000 0.201 77 K C 1.205 177.476 176.600 -0.548 0.000 1.052 77 K CA 0.874 56.900 56.287 -0.434 0.000 0.969 77 K CB 0.326 32.589 32.500 -0.395 0.000 0.761 77 K HN 0.520 nan 8.250 nan 0.000 0.459 78 H N -1.015 117.960 119.070 -0.157 0.000 2.755 78 H HA 0.145 4.698 4.556 -0.006 0.000 0.273 78 H C 0.785 175.959 175.328 -0.257 0.000 1.055 78 H CA 0.650 56.592 56.048 -0.175 0.000 1.191 78 H CB 1.249 30.886 29.762 -0.209 0.000 1.536 78 H HN 0.377 nan 8.280 nan 0.000 0.529 79 G N 2.130 110.817 108.800 -0.188 0.000 2.249 79 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.273 79 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.273 79 G C -0.019 174.671 174.900 -0.350 0.000 1.036 79 G CA 0.072 45.010 45.100 -0.271 0.000 0.824 79 G HN 0.202 nan 8.290 nan 0.000 0.504 80 I N 1.204 121.569 120.570 -0.341 0.000 2.307 80 I HA 0.491 4.657 4.170 -0.007 0.000 0.287 80 I C 0.973 176.940 176.117 -0.251 0.000 1.054 80 I CA -0.867 60.196 61.300 -0.395 0.000 1.218 80 I CB 0.311 37.893 38.000 -0.697 0.000 1.398 80 I HN 0.272 nan 8.210 nan 0.000 0.475 81 V N 5.461 125.257 119.914 -0.197 0.000 3.204 81 V HA 0.644 4.759 4.120 -0.007 0.000 0.308 81 V C -0.484 175.637 176.094 0.045 0.000 1.324 81 V CA -1.005 61.248 62.300 -0.079 0.000 1.042 81 V CB 2.172 33.941 31.823 -0.091 0.000 1.167 81 V HN 0.330 nan 8.190 nan 0.000 0.478 82 L N 0.599 121.898 121.223 0.127 0.000 2.317 82 L HA 0.630 4.965 4.340 -0.007 0.000 0.281 82 L C 1.604 178.628 176.870 0.257 0.000 1.024 82 L CA -0.034 54.895 54.840 0.148 0.000 0.810 82 L CB 1.643 43.742 42.059 0.067 0.000 1.240 82 L HN 0.927 nan 8.230 nan 0.000 0.427 83 G N 1.441 110.349 108.800 0.181 0.000 2.443 83 G HA2 -0.219 3.736 3.960 -0.007 0.000 0.219 83 G HA3 -0.219 3.736 3.960 -0.007 0.000 0.219 83 G C 0.938 175.786 174.900 -0.087 0.000 1.131 83 G CA 0.525 45.639 45.100 0.022 0.000 0.775 83 G HN 0.778 nan 8.290 nan 0.000 0.547 84 N N 0.486 119.168 118.700 -0.029 0.000 2.270 84 N HA 0.140 4.876 4.740 -0.007 0.000 0.198 84 N C 1.414 176.916 175.510 -0.015 0.000 1.117 84 N CA 0.274 53.297 53.050 -0.047 0.000 0.845 84 N CB 0.217 38.674 38.487 -0.049 0.000 0.980 84 N HN 0.402 nan 8.380 nan 0.000 0.486 85 L N -2.696 118.549 121.223 0.037 0.000 3.153 85 L HA -0.270 4.066 4.340 -0.007 0.000 0.369 85 L C -0.590 176.299 176.870 0.031 0.000 3.110 85 L CA 1.489 56.368 54.840 0.065 0.000 2.423 85 L CB -1.472 40.618 42.059 0.051 0.000 2.474 85 L HN 0.103 nan 8.230 nan 0.000 0.797 86 V N -0.265 119.651 119.914 0.003 0.000 2.686 86 V HA 0.702 4.817 4.120 -0.007 0.000 0.306 86 V C 0.387 176.460 176.094 -0.034 0.000 1.065 86 V CA 0.049 62.339 62.300 -0.016 0.000 0.894 86 V CB 1.634 33.447 31.823 -0.017 0.000 1.004 86 V HN 0.267 nan 8.190 nan 0.000 0.424 87 G N 3.654 112.424 108.800 -0.049 0.000 2.329 87 G HA2 0.561 4.517 3.960 -0.007 0.000 0.309 87 G HA3 0.561 4.517 3.960 -0.007 0.000 0.309 87 G C -1.057 173.790 174.900 -0.089 0.000 1.110 87 G CA -0.347 44.710 45.100 -0.072 0.000 0.923 87 G HN 0.553 nan 8.290 nan 0.000 0.430 88 L N 4.591 125.759 121.223 -0.092 0.000 2.264 88 L HA 0.523 4.859 4.340 -0.007 0.000 0.289 88 L C -0.570 176.230 176.870 -0.116 0.000 1.044 88 L CA -0.865 53.922 54.840 -0.088 0.000 0.807 88 L CB 1.011 43.033 42.059 -0.062 0.000 1.192 88 L HN 0.298 nan 8.230 nan 0.000 0.425 89 I N 4.543 125.051 120.570 -0.103 0.000 2.328 89 I HA 0.302 4.468 4.170 -0.007 0.000 0.287 89 I C -0.100 176.015 176.117 -0.004 0.000 1.012 89 I CA -0.565 60.680 61.300 -0.091 0.000 1.195 89 I CB 0.808 38.774 38.000 -0.056 0.000 1.350 89 I HN 0.545 nan 8.210 nan 0.000 0.464 90 D N 3.924 124.334 120.400 0.017 0.000 2.372 90 D HA 0.032 4.667 4.640 -0.007 0.000 0.243 90 D C 1.344 177.736 176.300 0.154 0.000 1.121 90 D CA 0.123 54.171 54.000 0.080 0.000 0.898 90 D CB 1.480 42.330 40.800 0.084 0.000 1.202 90 D HN 0.604 nan 8.370 nan 0.000 0.428 91 S N 0.969 116.745 115.700 0.127 0.000 2.419 91 S HA -0.218 4.248 4.470 -0.007 0.000 0.235 91 S C 0.961 175.686 174.600 0.207 0.000 1.019 91 S CA 1.125 59.406 58.200 0.135 0.000 0.982 91 S CB -0.066 63.179 63.200 0.077 0.000 0.789 91 S HN 0.565 nan 8.310 nan 0.000 0.490 92 D N -0.771 119.755 120.400 0.211 0.000 2.340 92 D HA 0.053 4.689 4.640 -0.007 0.000 0.217 92 D C 0.070 176.496 176.300 0.210 0.000 1.081 92 D CA -0.647 53.495 54.000 0.236 0.000 0.842 92 D CB -0.864 40.025 40.800 0.149 0.000 0.934 92 D HN 0.610 nan 8.370 nan 0.000 0.511 93 Y N 1.421 121.790 120.300 0.115 0.000 2.359 93 Y HA 0.213 4.759 4.550 -0.007 0.000 0.334 93 Y C 0.809 176.750 175.900 0.068 0.000 1.058 93 Y CA 0.207 58.347 58.100 0.067 0.000 1.244 93 Y CB 0.954 39.448 38.460 0.057 0.000 1.187 93 Y HN -0.162 nan 8.280 nan 0.000 0.510 94 Q N 4.268 123.735 119.800 -0.554 0.000 2.118 94 Q HA 0.245 4.581 4.340 -0.007 0.000 0.219 94 Q C 0.545 176.181 176.000 -0.607 0.000 0.794 94 Q CA -0.141 55.382 55.803 -0.466 0.000 1.035 94 Q CB 1.299 29.818 28.738 -0.365 0.000 1.177 94 Q HN 0.913 nan 8.270 nan 0.000 0.478 95 G N 0.729 108.795 108.800 -1.223 0.000 2.588 95 G HA2 0.122 4.078 3.960 -0.007 0.000 0.281 95 G HA3 0.122 4.078 3.960 -0.007 0.000 0.281 95 G C -0.555 174.173 174.900 -0.286 0.000 1.236 95 G CA -0.374 44.322 45.100 -0.675 0.000 0.969 95 G HN 0.126 nan 8.290 nan 0.000 0.504 96 Q N -0.827 118.962 119.800 -0.018 0.000 2.315 96 Q HA 0.096 4.431 4.340 -0.007 0.000 0.289 96 Q C -0.111 176.030 176.000 0.236 0.000 1.044 96 Q CA -0.054 55.802 55.803 0.089 0.000 0.920 96 Q CB 0.290 29.071 28.738 0.071 0.000 1.214 96 Q HN 0.330 nan 8.270 nan 0.000 0.392 97 L N 5.099 126.440 121.223 0.197 0.000 2.361 97 L HA 0.167 4.503 4.340 -0.007 0.000 0.278 97 L C -0.195 176.731 176.870 0.093 0.000 1.113 97 L CA -0.149 54.796 54.840 0.176 0.000 0.849 97 L CB 0.421 42.554 42.059 0.123 0.000 1.155 97 L HN 0.620 nan 8.230 nan 0.000 0.452 98 M N 5.103 124.741 119.600 0.063 0.000 2.508 98 M HA 0.528 5.004 4.480 -0.007 0.000 0.327 98 M C -0.460 175.840 176.300 -0.001 0.000 1.160 98 M CA -0.549 54.769 55.300 0.030 0.000 0.980 98 M CB 2.111 34.731 32.600 0.032 0.000 1.693 98 M HN 0.338 nan 8.290 nan 0.000 0.452 99 I N 0.851 121.420 120.570 -0.002 0.000 2.389 99 I HA 0.242 4.408 4.170 -0.007 0.000 0.288 99 I C 0.201 176.319 176.117 0.003 0.000 0.999 99 I CA -0.564 60.731 61.300 -0.007 0.000 1.129 99 I CB 1.949 39.942 38.000 -0.011 0.000 1.288 99 I HN 0.656 nan 8.210 nan 0.000 0.444 100 S N 6.404 122.106 115.700 0.004 0.000 2.411 100 S HA 0.410 4.876 4.470 -0.007 0.000 0.304 100 S C -0.428 174.205 174.600 0.054 0.000 1.098 100 S CA -0.483 57.728 58.200 0.020 0.000 1.068 100 S CB 0.087 63.289 63.200 0.003 0.000 1.032 100 S HN 0.355 nan 8.310 nan 0.000 0.511 101 V N 6.799 126.752 119.914 0.066 0.000 2.394 101 V HA 0.511 4.627 4.120 -0.007 0.000 0.282 101 V C -0.383 175.810 176.094 0.165 0.000 1.031 101 V CA -0.772 61.577 62.300 0.082 0.000 0.881 101 V CB 1.003 32.852 31.823 0.043 0.000 0.982 101 V HN 0.912 nan 8.190 nan 0.000 0.451 102 W N 5.967 127.241 121.300 -0.044 0.000 2.683 102 W HA 0.502 5.157 4.660 -0.008 0.000 0.329 102 W C -0.486 176.002 176.519 -0.053 0.000 1.037 102 W CA -1.277 56.046 57.345 -0.037 0.000 1.232 102 W CB 1.375 30.815 29.460 -0.033 0.000 1.390 102 W HN 0.514 nan 8.180 nan 0.000 0.465 103 N N 5.412 124.006 118.700 -0.176 0.000 2.469 103 N HA 0.099 4.834 4.740 -0.007 0.000 0.239 103 N C 0.966 176.025 175.510 -0.751 0.000 1.053 103 N CA -0.132 52.694 53.050 -0.373 0.000 0.937 103 N CB 0.619 39.041 38.487 -0.107 0.000 1.163 103 N HN 0.710 nan 8.380 nan 0.000 0.509 104 R N 1.777 121.638 120.500 -1.065 0.000 2.317 104 R HA 0.291 4.627 4.340 -0.007 0.000 0.208 104 R C 0.889 176.918 176.300 -0.452 0.000 0.914 104 R CA -0.302 55.140 56.100 -1.097 0.000 1.060 104 R CB 0.176 29.641 30.300 -1.392 0.000 1.015 104 R HN 0.325 nan 8.270 nan 0.000 0.498 105 G N -0.458 108.149 108.800 -0.322 0.000 2.736 105 G HA2 0.108 4.064 3.960 -0.007 0.000 0.229 105 G HA3 0.108 4.064 3.960 -0.007 0.000 0.229 105 G C -0.286 174.553 174.900 -0.101 0.000 1.380 105 G CA -0.536 44.453 45.100 -0.184 0.000 1.040 105 G HN 0.066 nan 8.290 nan 0.000 0.568 106 Q N -0.442 119.319 119.800 -0.065 0.000 2.217 106 Q HA 0.243 4.579 4.340 -0.007 0.000 0.217 106 Q C -0.598 175.398 176.000 -0.006 0.000 0.844 106 Q CA -0.152 55.634 55.803 -0.029 0.000 0.957 106 Q CB 0.920 29.641 28.738 -0.028 0.000 1.127 106 Q HN 0.632 nan 8.270 nan 0.000 0.503 107 D N -0.175 120.228 120.400 0.006 0.000 2.362 107 D HA 0.316 4.952 4.640 -0.007 0.000 0.247 107 D C -0.482 175.862 176.300 0.074 0.000 1.050 107 D CA -0.104 53.921 54.000 0.042 0.000 0.839 107 D CB 1.969 42.807 40.800 0.063 0.000 1.283 107 D HN 0.100 nan 8.370 nan 0.000 0.477 108 S N 1.388 117.129 115.700 0.069 0.000 2.573 108 S HA 0.283 4.749 4.470 -0.007 0.000 0.277 108 S C -0.685 174.002 174.600 0.145 0.000 1.346 108 S CA -0.100 58.152 58.200 0.086 0.000 1.034 108 S CB 0.142 63.369 63.200 0.046 0.000 0.879 108 S HN 0.372 nan 8.310 nan 0.000 0.528 109 F N 1.931 121.866 119.950 -0.025 0.000 2.574 109 F HA 0.407 4.930 4.527 -0.007 0.000 0.313 109 F C -0.426 175.346 175.800 -0.047 0.000 1.130 109 F CA -0.437 57.536 58.000 -0.047 0.000 0.936 109 F CB 1.839 40.802 39.000 -0.061 0.000 1.219 109 F HN 0.476 nan 8.300 nan 0.000 0.445 110 T N 7.185 121.302 114.554 -0.728 0.000 2.738 110 T HA 0.466 4.812 4.350 -0.007 0.000 0.298 110 T C 0.139 174.516 174.700 -0.540 0.000 0.962 110 T CA -0.233 61.584 62.100 -0.473 0.000 0.972 110 T CB 0.185 68.827 68.868 -0.377 0.000 0.928 110 T HN 0.359 nan 8.240 nan 0.000 0.474 111 I N 4.230 124.727 120.570 -0.122 0.000 2.322 111 I HA 0.151 4.317 4.170 -0.007 0.000 0.292 111 I C 0.642 176.726 176.117 -0.054 0.000 1.060 111 I CA -0.560 60.750 61.300 0.017 0.000 1.309 111 I CB 0.480 38.543 38.000 0.105 0.000 1.415 111 I HN 0.340 nan 8.210 nan 0.000 0.492 112 Q N 7.557 127.314 119.800 -0.072 0.000 2.230 112 Q HA 0.403 4.739 4.340 -0.007 0.000 0.253 112 Q C -2.303 173.654 176.000 -0.071 0.000 0.919 112 Q CA -1.987 53.776 55.803 -0.067 0.000 0.908 112 Q CB 1.288 29.984 28.738 -0.070 0.000 1.245 112 Q HN 0.290 nan 8.270 nan 0.000 0.437 113 P HA -0.038 nan 4.420 nan 0.000 0.264 113 P C 0.683 177.887 177.300 -0.161 0.000 1.183 113 P CA 1.098 64.114 63.100 -0.140 0.000 0.763 113 P CB 0.345 32.108 31.700 0.106 0.000 0.807 114 G N 1.261 109.748 108.800 -0.521 0.000 2.234 114 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.260 114 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.260 114 G C 0.317 175.156 174.900 -0.102 0.000 0.987 114 G CA 0.035 44.995 45.100 -0.234 0.000 0.625 114 G HN 0.566 nan 8.290 nan 0.000 0.532 115 E N 0.921 121.064 120.200 -0.096 0.000 2.384 115 E HA 0.473 4.819 4.350 -0.007 0.000 0.266 115 E C 0.941 177.518 176.600 -0.038 0.000 1.012 115 E CA -0.310 56.068 56.400 -0.036 0.000 0.901 115 E CB 0.218 29.913 29.700 -0.008 0.000 0.967 115 E HN 0.394 nan 8.360 nan 0.000 0.435 116 R N 3.130 123.623 120.500 -0.011 0.000 2.357 116 R HA 0.112 4.447 4.340 -0.007 0.000 0.330 116 R C 0.548 176.844 176.300 -0.006 0.000 1.102 116 R CA -0.044 56.049 56.100 -0.012 0.000 0.974 116 R CB 0.105 30.404 30.300 -0.002 0.000 1.002 116 R HN 0.390 nan 8.270 nan 0.000 0.463 117 I N 1.012 121.571 120.570 -0.018 0.000 4.181 117 I HA 0.384 4.550 4.170 -0.007 0.000 0.331 117 I C 0.160 176.258 176.117 -0.031 0.000 1.312 117 I CA 0.610 61.901 61.300 -0.016 0.000 1.146 117 I CB 0.469 38.464 38.000 -0.008 0.000 1.074 117 I HN 0.774 nan 8.210 nan 0.000 0.402 118 A N 0.290 123.092 122.820 -0.031 0.000 2.557 118 A HA 0.799 5.115 4.320 -0.007 0.000 0.292 118 A C -1.164 176.399 177.584 -0.036 0.000 1.139 118 A CA -0.389 51.628 52.037 -0.033 0.000 0.665 118 A CB 1.122 20.102 19.000 -0.033 0.000 1.285 118 A HN 0.473 nan 8.150 nan 0.000 0.433 119 Q N -0.622 119.154 119.800 -0.040 0.000 2.553 119 Q HA 0.855 5.191 4.340 -0.007 0.000 0.293 119 Q C -1.192 174.768 176.000 -0.067 0.000 1.038 119 Q CA -0.830 54.945 55.803 -0.047 0.000 0.777 119 Q CB 2.106 30.827 28.738 -0.029 0.000 1.487 119 Q HN 0.916 nan 8.270 nan 0.000 0.426 120 M N 2.155 121.702 119.600 -0.087 0.000 2.378 120 M HA 0.584 5.060 4.480 -0.007 0.000 0.289 120 M C -1.944 174.268 176.300 -0.146 0.000 1.136 120 M CA -0.805 54.402 55.300 -0.154 0.000 0.917 120 M CB 2.433 34.905 32.600 -0.214 0.000 1.669 120 M HN 0.833 nan 8.290 nan 0.000 0.461 121 I N -0.318 120.139 120.570 -0.188 0.000 2.740 121 I HA 0.648 4.814 4.170 -0.007 0.000 0.303 121 I C -1.765 174.192 176.117 -0.267 0.000 1.044 121 I CA -0.704 60.555 61.300 -0.068 0.000 1.064 121 I CB 1.977 39.987 38.000 0.016 0.000 1.249 121 I HN 0.570 nan 8.210 nan 0.000 0.433 122 F N 4.565 124.565 119.950 0.083 0.000 2.427 122 F HA 0.659 5.182 4.527 -0.008 0.000 0.346 122 F C 0.098 175.923 175.800 0.041 0.000 1.120 122 F CA -0.761 57.274 58.000 0.060 0.000 1.033 122 F CB 2.070 41.114 39.000 0.072 0.000 1.126 122 F HN 0.415 nan 8.300 nan 0.000 0.462 123 V N 1.564 121.570 119.914 0.153 0.000 2.789 123 V HA 0.709 4.825 4.120 -0.007 0.000 0.311 123 V C -2.938 173.206 176.094 0.082 0.000 1.073 123 V CA -3.149 59.206 62.300 0.093 0.000 0.921 123 V CB 1.868 33.718 31.823 0.045 0.000 1.009 123 V HN 0.390 nan 8.190 nan 0.000 0.426 124 P HA 0.382 nan 4.420 nan 0.000 0.268 124 P C -0.487 176.832 177.300 0.031 0.000 1.205 124 P CA 0.046 63.172 63.100 0.043 0.000 0.771 124 P CB 1.025 32.743 31.700 0.029 0.000 0.858 125 V N 0.584 120.513 119.914 0.026 0.000 2.962 125 V HA 0.688 4.804 4.120 -0.007 0.000 0.313 125 V C -0.714 175.385 176.094 0.008 0.000 1.099 125 V CA -1.019 61.291 62.300 0.016 0.000 0.971 125 V CB 2.266 34.099 31.823 0.016 0.000 1.028 125 V HN 0.163 nan 8.190 nan 0.000 0.430 126 V N 2.901 122.816 119.914 0.001 0.000 2.495 126 V HA 0.463 4.579 4.120 -0.007 0.000 0.298 126 V C -0.156 175.925 176.094 -0.021 0.000 1.031 126 V CA -0.401 61.894 62.300 -0.008 0.000 0.871 126 V CB 1.537 33.356 31.823 -0.006 0.000 0.988 126 V HN 1.025 nan 8.190 nan 0.000 0.432 127 Q N 2.929 122.710 119.800 -0.033 0.000 2.294 127 Q HA 0.631 4.967 4.340 -0.007 0.000 0.257 127 Q C 0.082 176.027 176.000 -0.093 0.000 0.955 127 Q CA -0.287 55.479 55.803 -0.061 0.000 0.936 127 Q CB 1.689 30.394 28.738 -0.054 0.000 1.188 127 Q HN 0.909 nan 8.270 nan 0.000 0.420 128 A N 3.162 125.892 122.820 -0.149 0.000 2.354 128 A HA 0.213 4.529 4.320 -0.007 0.000 0.269 128 A C -0.336 177.042 177.584 -0.343 0.000 1.109 128 A CA -0.303 51.602 52.037 -0.221 0.000 0.800 128 A CB 0.556 19.402 19.000 -0.258 0.000 1.045 128 A HN 0.772 nan 8.150 nan 0.000 0.489 129 E N 2.379 122.432 120.200 -0.245 0.000 2.155 129 E HA 0.460 4.806 4.350 -0.007 0.000 0.264 129 E C -1.450 175.079 176.600 -0.119 0.000 0.886 129 E CA -0.386 55.881 56.400 -0.222 0.000 0.752 129 E CB 0.633 30.281 29.700 -0.086 0.000 1.133 129 E HN 0.556 nan 8.360 nan 0.000 0.414 130 F N 3.304 123.268 119.950 0.023 0.000 2.443 130 F HA 0.145 4.668 4.527 -0.007 0.000 0.353 130 F C 0.857 176.676 175.800 0.033 0.000 1.101 130 F CA -0.562 57.457 58.000 0.032 0.000 1.226 130 F CB 0.685 39.705 39.000 0.033 0.000 1.140 130 F HN 0.460 nan 8.300 nan 0.000 0.557 131 N N 3.469 122.324 118.700 0.258 0.000 2.518 131 N HA 0.209 4.944 4.740 -0.007 0.000 0.254 131 N C -1.280 174.307 175.510 0.128 0.000 0.979 131 N CA -0.471 52.669 53.050 0.151 0.000 0.930 131 N CB 1.224 39.783 38.487 0.121 0.000 1.152 131 N HN 0.461 nan 8.380 nan 0.000 0.505 132 L N 5.023 126.301 121.223 0.091 0.000 2.410 132 L HA 0.660 4.996 4.340 -0.007 0.000 0.273 132 L C -0.185 176.701 176.870 0.026 0.000 1.152 132 L CA -0.214 54.655 54.840 0.048 0.000 0.855 132 L CB -0.131 41.945 42.059 0.029 0.000 1.129 132 L HN 0.465 nan 8.230 nan 0.000 0.463 133 V N 2.203 122.113 119.914 -0.007 0.000 3.040 133 V HA 0.682 4.798 4.120 -0.007 0.000 0.312 133 V C 0.750 176.772 176.094 -0.120 0.000 1.115 133 V CA -0.586 61.689 62.300 -0.041 0.000 0.998 133 V CB 1.957 33.778 31.823 -0.003 0.000 1.042 133 V HN 0.802 nan 8.190 nan 0.000 0.433 134 E N 0.923 121.059 120.200 -0.107 0.000 2.076 134 E HA 0.101 4.447 4.350 -0.007 0.000 0.190 134 E C -0.102 176.373 176.600 -0.208 0.000 0.979 134 E CA 1.246 57.567 56.400 -0.132 0.000 0.807 134 E CB 0.207 29.858 29.700 -0.081 0.000 0.761 134 E HN 0.891 nan 8.360 nan 0.000 0.454 135 D N -1.026 119.251 120.400 -0.205 0.000 2.756 135 D HA 0.237 4.873 4.640 -0.007 0.000 0.226 135 D C -0.463 175.725 176.300 -0.187 0.000 1.186 135 D CA -0.493 53.360 54.000 -0.245 0.000 0.845 135 D CB 1.365 42.104 40.800 -0.103 0.000 1.610 135 D HN -0.150 nan 8.370 nan 0.000 0.465 136 F N 0.631 120.578 119.950 -0.005 0.000 2.403 136 F HA 0.334 4.857 4.527 -0.007 0.000 0.320 136 F C 1.708 177.508 175.800 0.000 0.000 1.176 136 F CA -0.344 57.655 58.000 -0.002 0.000 1.206 136 F CB 0.448 39.446 39.000 -0.004 0.000 1.235 136 F HN 0.360 nan 8.300 nan 0.000 0.565 137 D N 0.000 120.536 120.400 0.227 0.000 6.856 137 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 137 D CA 0.000 54.069 54.000 0.115 0.000 0.868 137 D CB 0.000 40.847 40.800 0.078 0.000 0.688 137 D HN 0.000 nan 8.370 nan 0.000 0.683