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 2wmy_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFDSILVICT GNICRSPIGE RLLRRLLPSK KINSAGVGAL VDHTADESAI DATA SEQUENCE RVAEKNGLCL KGHRGTKFTS ALARQYDLLL VMEYSHLEQI SRIAPEARGK DATA SEQUENCE TMLFGHWLDS KEIPDPYRMS DEAFDSVYQL LEQASKRWAE KL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.032 176.300 -0.447 0.000 1.140 5 M CA 0.000 55.096 55.300 -0.340 0.000 0.988 5 M CB 0.000 32.306 32.600 -0.490 0.000 1.302 6 F N 1.806 121.771 119.950 0.025 0.000 2.329 6 F HA 0.343 4.870 4.527 -0.000 0.000 0.362 6 F C 0.882 176.692 175.800 0.017 0.000 1.113 6 F CA -0.540 57.472 58.000 0.019 0.000 1.212 6 F CB 0.233 39.246 39.000 0.022 0.000 1.509 6 F HN 0.157 nan 8.300 nan 0.000 0.546 7 D N 0.177 120.647 120.400 0.117 0.000 2.388 7 D HA 0.069 4.709 4.640 -0.001 0.000 0.208 7 D C 0.110 176.459 176.300 0.081 0.000 1.035 7 D CA 0.720 54.765 54.000 0.075 0.000 0.875 7 D CB 0.670 41.483 40.800 0.021 0.000 0.984 7 D HN 0.224 nan 8.370 nan 0.000 0.508 8 S N -0.194 115.569 115.700 0.106 0.000 2.502 8 S HA 0.603 5.072 4.470 -0.001 0.000 0.304 8 S C -0.325 174.432 174.600 0.261 0.000 1.097 8 S CA -0.591 57.694 58.200 0.141 0.000 1.045 8 S CB 1.781 64.980 63.200 -0.002 0.000 1.019 8 S HN 0.056 nan 8.310 nan 0.000 0.481 9 I N 3.129 123.884 120.570 0.308 0.000 2.499 9 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 9 I C -1.375 174.756 176.117 0.024 0.000 1.048 9 I CA -0.804 60.586 61.300 0.150 0.000 1.062 9 I CB 1.884 39.888 38.000 0.007 0.000 1.238 9 I HN 0.342 nan 8.210 nan 0.000 0.426 10 L N 8.355 129.481 121.223 -0.162 0.000 2.294 10 L HA 0.519 4.859 4.340 -0.001 0.000 0.283 10 L C -0.672 176.079 176.870 -0.198 0.000 1.015 10 L CA -0.421 54.173 54.840 -0.411 0.000 0.831 10 L CB 1.428 43.138 42.059 -0.583 0.000 1.217 10 L HN 0.288 nan 8.230 nan 0.000 0.420 11 V N 6.658 126.483 119.914 -0.148 0.000 2.465 11 V HA 0.444 4.564 4.120 -0.001 0.000 0.279 11 V C 0.226 176.228 176.094 -0.152 0.000 1.045 11 V CA -0.251 61.993 62.300 -0.094 0.000 0.938 11 V CB 1.181 32.967 31.823 -0.062 0.000 0.986 11 V HN 0.590 nan 8.190 nan 0.000 0.467 12 I N 5.155 125.615 120.570 -0.184 0.000 2.466 12 I HA 0.586 4.755 4.170 -0.001 0.000 0.289 12 I C 0.273 176.189 176.117 -0.335 0.000 1.026 12 I CA -0.261 60.878 61.300 -0.269 0.000 1.078 12 I CB 1.726 39.498 38.000 -0.380 0.000 1.249 12 I HN 0.921 nan 8.210 nan 0.000 0.429 13 C N 1.833 120.926 119.300 -0.346 0.000 3.959 13 C HA 0.603 5.063 4.460 -0.001 0.000 0.311 13 C C 1.430 176.150 174.990 -0.451 0.000 3.901 13 C CA 0.007 58.807 59.018 -0.364 0.000 1.701 13 C CB 1.275 28.920 27.740 -0.159 0.000 4.451 13 C HN 0.737 nan 8.230 nan 0.000 0.532 14 T N 0.610 115.057 114.554 -0.177 0.000 2.914 14 T HA 0.223 4.573 4.350 -0.001 0.000 0.240 14 T C 1.814 176.445 174.700 -0.115 0.000 1.025 14 T CA 1.373 63.419 62.100 -0.091 0.000 1.198 14 T CB -1.025 67.879 68.868 0.061 0.000 0.892 14 T HN 0.975 nan 8.240 nan 0.000 0.417 15 G N 0.806 109.521 108.800 -0.141 0.000 2.511 15 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.217 15 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.217 15 G C 0.567 175.398 174.900 -0.115 0.000 1.133 15 G CA 0.396 45.389 45.100 -0.178 0.000 0.792 15 G HN 0.703 nan 8.290 nan 0.000 0.539 16 N N -0.317 118.330 118.700 -0.087 0.000 2.740 16 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 16 N C 0.949 176.526 175.510 0.110 0.000 1.062 16 N CA 0.789 53.840 53.050 0.000 0.000 0.704 16 N CB -0.813 37.694 38.487 0.033 0.000 0.968 16 N HN 0.633 nan 8.380 nan 0.000 0.547 17 I N -5.761 114.805 120.570 -0.006 0.000 4.864 17 I HA 0.242 4.412 4.170 -0.001 0.000 0.337 17 I C 1.217 177.333 176.117 -0.001 0.000 1.283 17 I CA -0.459 60.859 61.300 0.030 0.000 1.350 17 I CB 0.217 38.209 38.000 -0.014 0.000 1.412 17 I HN 0.105 nan 8.210 nan 0.000 0.487 18 C N 1.132 120.420 119.300 -0.020 0.000 3.043 18 C HA 0.325 4.784 4.460 -0.001 0.000 0.242 18 C C 2.654 177.638 174.990 -0.010 0.000 2.098 18 C CA 0.217 59.280 59.018 0.075 0.000 1.560 18 C CB -0.303 27.529 27.740 0.153 0.000 1.342 18 C HN 0.317 nan 8.230 nan 0.000 0.781 19 R N 2.297 122.753 120.500 -0.073 0.000 2.061 19 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 19 R C 2.370 178.525 176.300 -0.241 0.000 1.140 19 R CA 2.073 58.083 56.100 -0.151 0.000 0.940 19 R CB -0.573 29.628 30.300 -0.165 0.000 0.839 19 R HN 0.699 nan 8.270 nan 0.000 0.429 20 S N 0.384 115.944 115.700 -0.232 0.000 2.423 20 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 20 S C -1.119 173.343 174.600 -0.230 0.000 1.014 20 S CA 0.531 58.576 58.200 -0.258 0.000 0.965 20 S CB -0.886 62.196 63.200 -0.198 0.000 0.785 20 S HN 0.114 nan 8.310 nan 0.000 0.495 21 P HA 0.076 nan 4.420 nan 0.000 0.216 21 P C 1.506 178.685 177.300 -0.202 0.000 1.153 21 P CA 0.787 63.653 63.100 -0.391 0.000 0.844 21 P CB -0.150 31.098 31.700 -0.752 0.000 0.787 22 I N -0.474 120.005 120.570 -0.152 0.000 2.179 22 I HA -0.181 3.989 4.170 -0.001 0.000 0.242 22 I C 2.525 178.578 176.117 -0.107 0.000 1.088 22 I CA 1.928 63.187 61.300 -0.068 0.000 1.357 22 I CB -1.240 36.758 38.000 -0.003 0.000 1.051 22 I HN 0.013 nan 8.210 nan 0.000 0.409 23 G N 0.177 108.833 108.800 -0.240 0.000 2.402 23 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 23 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 23 G C 1.531 176.439 174.900 0.013 0.000 1.162 23 G CA 0.804 45.743 45.100 -0.269 0.000 0.777 23 G HN 0.495 nan 8.290 nan 0.000 0.539 24 E N 0.276 120.449 120.200 -0.045 0.000 2.058 24 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 24 E C 2.570 179.199 176.600 0.048 0.000 0.997 24 E CA 0.800 57.213 56.400 0.021 0.000 0.801 24 E CB -0.069 29.626 29.700 -0.009 0.000 0.746 24 E HN 0.168 nan 8.360 nan 0.000 0.450 25 R N 0.324 120.840 120.500 0.027 0.000 2.115 25 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 25 R C 2.573 178.914 176.300 0.068 0.000 1.100 25 R CA 0.605 56.734 56.100 0.048 0.000 0.980 25 R CB -0.766 29.559 30.300 0.042 0.000 0.875 25 R HN 0.341 nan 8.270 nan 0.000 0.445 26 L N 0.478 121.744 121.223 0.072 0.000 1.994 26 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 26 L C 2.460 179.390 176.870 0.100 0.000 1.071 26 L CA 1.309 56.201 54.840 0.086 0.000 0.745 26 L CB -0.542 41.563 42.059 0.076 0.000 0.892 26 L HN 0.088 nan 8.230 nan 0.000 0.431 27 L N -0.907 120.392 121.223 0.126 0.000 2.093 27 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 27 L C 2.807 179.725 176.870 0.081 0.000 1.085 27 L CA 1.056 55.961 54.840 0.108 0.000 0.755 27 L CB -0.443 41.686 42.059 0.116 0.000 0.904 27 L HN 0.191 nan 8.230 nan 0.000 0.435 28 R N -0.289 120.257 120.500 0.076 0.000 2.091 28 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 28 R C 2.470 178.806 176.300 0.060 0.000 1.136 28 R CA 1.318 57.458 56.100 0.066 0.000 0.959 28 R CB -0.219 30.119 30.300 0.063 0.000 0.856 28 R HN 0.326 nan 8.270 nan 0.000 0.437 29 R N 0.335 120.872 120.500 0.062 0.000 2.081 29 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 29 R C 2.265 178.596 176.300 0.052 0.000 1.131 29 R CA 1.257 57.390 56.100 0.056 0.000 0.960 29 R CB -0.300 30.037 30.300 0.062 0.000 0.856 29 R HN 0.226 nan 8.270 nan 0.000 0.436 30 L N 0.154 121.411 121.223 0.057 0.000 2.240 30 L HA -0.016 4.324 4.340 -0.001 0.000 0.211 30 L C 0.827 177.726 176.870 0.048 0.000 1.106 30 L CA 0.755 55.626 54.840 0.051 0.000 0.793 30 L CB 0.151 42.245 42.059 0.057 0.000 0.927 30 L HN 0.086 nan 8.230 nan 0.000 0.446 31 L N -0.213 121.042 121.223 0.053 0.000 2.594 31 L HA 0.245 4.585 4.340 -0.001 0.000 0.245 31 L C -1.808 175.092 176.870 0.050 0.000 1.460 31 L CA -1.030 53.841 54.840 0.051 0.000 0.865 31 L CB 1.023 43.116 42.059 0.058 0.000 1.131 31 L HN -0.163 nan 8.230 nan 0.000 0.506 32 P HA -0.134 nan 4.420 nan 0.000 0.222 32 P C 1.419 178.742 177.300 0.039 0.000 1.147 32 P CA 0.981 64.105 63.100 0.041 0.000 0.790 32 P CB 0.255 31.976 31.700 0.035 0.000 0.780 33 S N -2.578 113.145 115.700 0.038 0.000 2.548 33 S HA 0.129 4.599 4.470 -0.001 0.000 0.215 33 S C 0.734 175.357 174.600 0.037 0.000 0.976 33 S CA -0.093 58.127 58.200 0.034 0.000 0.908 33 S CB -0.428 62.790 63.200 0.030 0.000 0.781 33 S HN 0.066 nan 8.310 nan 0.000 0.519 34 K N 1.375 121.804 120.400 0.048 0.000 2.118 34 K HA 0.364 4.684 4.320 -0.001 0.000 0.254 34 K C -0.595 176.044 176.600 0.066 0.000 0.961 34 K CA -0.710 55.611 56.287 0.057 0.000 0.876 34 K CB 1.223 33.764 32.500 0.069 0.000 1.077 34 K HN 0.021 nan 8.250 nan 0.000 0.440 35 K N 3.433 123.875 120.400 0.070 0.000 2.262 35 K HA 0.192 4.512 4.320 -0.001 0.000 0.288 35 K C -0.935 175.778 176.600 0.189 0.000 1.090 35 K CA -0.021 56.324 56.287 0.098 0.000 0.918 35 K CB 0.038 32.560 32.500 0.037 0.000 1.139 35 K HN 0.463 nan 8.250 nan 0.000 0.462 36 I N 4.361 125.029 120.570 0.164 0.000 2.406 36 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 36 I C -0.230 175.963 176.117 0.127 0.000 0.999 36 I CA -0.833 60.556 61.300 0.149 0.000 1.124 36 I CB 1.652 39.708 38.000 0.093 0.000 1.289 36 I HN 0.633 nan 8.210 nan 0.000 0.441 37 N N 3.007 121.746 118.700 0.065 0.000 3.204 37 N HA 0.588 5.328 4.740 -0.001 0.000 0.285 37 N C -1.344 174.108 175.510 -0.098 0.000 1.536 37 N CA -0.544 52.512 53.050 0.010 0.000 0.832 37 N CB 2.415 40.949 38.487 0.078 0.000 1.645 37 N HN 0.642 nan 8.380 nan 0.000 0.586 38 S N -1.052 114.616 115.700 -0.053 0.000 2.579 38 S HA 0.952 5.421 4.470 -0.001 0.000 0.272 38 S C -1.191 173.398 174.600 -0.019 0.000 1.141 38 S CA -0.667 57.504 58.200 -0.050 0.000 0.843 38 S CB 2.329 65.528 63.200 -0.001 0.000 1.122 38 S HN 0.858 nan 8.310 nan 0.000 0.468 39 A N 0.195 122.998 122.820 -0.029 0.000 2.564 39 A HA 0.965 5.285 4.320 -0.001 0.000 0.291 39 A C -0.338 177.221 177.584 -0.040 0.000 1.102 39 A CA -0.466 51.576 52.037 0.008 0.000 0.660 39 A CB 0.857 19.906 19.000 0.082 0.000 1.283 39 A HN 1.904 nan 8.150 nan 0.000 0.430 40 G N -1.129 107.656 108.800 -0.024 0.000 2.571 40 G HA2 0.629 4.588 3.960 -0.001 0.000 0.304 40 G HA3 0.629 4.588 3.960 -0.001 0.000 0.304 40 G C 0.415 175.284 174.900 -0.051 0.000 1.314 40 G CA 0.172 45.213 45.100 -0.099 0.000 0.975 40 G HN 1.859 nan 8.290 nan 0.000 0.485 41 V N -0.450 119.381 119.914 -0.139 0.000 3.461 41 V HA 0.432 4.552 4.120 -0.001 0.000 0.267 41 V C 1.128 177.213 176.094 -0.014 0.000 1.186 41 V CA 1.061 63.332 62.300 -0.050 0.000 1.154 41 V CB 0.160 31.909 31.823 -0.123 0.000 0.802 41 V HN 0.966 nan 8.190 nan 0.000 0.474 42 G N 0.149 108.926 108.800 -0.039 0.000 4.885 42 G HA2 0.632 4.591 3.960 -0.001 0.000 0.263 42 G HA3 0.632 4.591 3.960 -0.001 0.000 0.263 42 G C 0.175 175.039 174.900 -0.061 0.000 1.168 42 G CA 0.279 45.361 45.100 -0.029 0.000 0.906 42 G HN 0.738 nan 8.290 nan 0.000 0.575 43 A N 0.488 123.274 122.820 -0.058 0.000 2.462 43 A HA 0.581 4.901 4.320 -0.001 0.000 0.243 43 A C 0.441 177.950 177.584 -0.125 0.000 1.076 43 A CA -0.102 51.887 52.037 -0.081 0.000 0.773 43 A CB 0.339 19.310 19.000 -0.048 0.000 1.010 43 A HN 0.490 nan 8.150 nan 0.000 0.493 44 L N 3.727 124.841 121.223 -0.181 0.000 2.375 44 L HA 0.156 4.496 4.340 -0.001 0.000 0.276 44 L C -0.409 176.309 176.870 -0.254 0.000 1.162 44 L CA -0.540 54.091 54.840 -0.349 0.000 0.991 44 L CB 0.051 41.812 42.059 -0.497 0.000 1.315 44 L HN 0.439 nan 8.230 nan 0.000 0.431 45 V N 3.509 123.334 119.914 -0.149 0.000 2.485 45 V HA -0.010 4.109 4.120 -0.001 0.000 0.287 45 V C 0.657 176.791 176.094 0.067 0.000 1.022 45 V CA 0.421 62.699 62.300 -0.038 0.000 1.067 45 V CB 0.548 32.354 31.823 -0.028 0.000 0.967 45 V HN 0.840 nan 8.190 nan 0.000 0.479 46 D N 0.770 121.200 120.400 0.051 0.000 2.876 46 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 46 D C 0.469 176.843 176.300 0.123 0.000 1.014 46 D CA 1.017 55.056 54.000 0.065 0.000 1.012 46 D CB -1.082 39.756 40.800 0.063 0.000 1.080 46 D HN 0.823 nan 8.370 nan 0.000 0.438 47 H N 0.811 119.857 119.070 -0.039 0.000 2.562 47 H HA 0.318 4.874 4.556 -0.001 0.000 0.352 47 H C 1.297 176.621 175.328 -0.006 0.000 1.125 47 H CA 0.660 56.702 56.048 -0.011 0.000 1.379 47 H CB 1.059 30.825 29.762 0.007 0.000 1.464 47 H HN 0.136 nan 8.280 nan 0.000 0.563 48 T N -0.171 114.440 114.554 0.095 0.000 2.726 48 T HA 0.361 4.711 4.350 -0.001 0.000 0.294 48 T C 0.697 175.520 174.700 0.205 0.000 1.013 48 T CA -0.808 61.361 62.100 0.116 0.000 0.996 48 T CB 0.732 69.640 68.868 0.067 0.000 1.016 48 T HN 0.669 nan 8.240 nan 0.000 0.529 49 A N 0.712 123.685 122.820 0.256 0.000 2.507 49 A HA 0.268 4.588 4.320 -0.001 0.000 0.235 49 A C 0.352 178.005 177.584 0.115 0.000 1.070 49 A CA -0.266 51.877 52.037 0.177 0.000 0.768 49 A CB -0.666 18.376 19.000 0.070 0.000 1.011 49 A HN 1.012 nan 8.150 nan 0.000 0.502 50 D N 0.394 120.861 120.400 0.111 0.000 2.443 50 D HA 0.105 4.745 4.640 -0.001 0.000 0.239 50 D C 1.138 177.459 176.300 0.034 0.000 1.136 50 D CA 0.459 54.534 54.000 0.124 0.000 0.879 50 D CB 0.511 41.444 40.800 0.220 0.000 1.195 50 D HN 0.611 nan 8.370 nan 0.000 0.443 51 E N 0.949 121.157 120.200 0.012 0.000 2.070 51 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 51 E C 1.834 178.341 176.600 -0.156 0.000 1.004 51 E CA 1.406 57.775 56.400 -0.052 0.000 0.805 51 E CB 0.048 29.722 29.700 -0.042 0.000 0.744 51 E HN 0.405 nan 8.360 nan 0.000 0.451 52 S N 0.255 115.786 115.700 -0.282 0.000 2.399 52 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 52 S C 1.985 176.133 174.600 -0.753 0.000 1.022 52 S CA 0.858 58.656 58.200 -0.671 0.000 0.983 52 S CB -0.140 62.362 63.200 -1.163 0.000 0.803 52 S HN 0.396 nan 8.310 nan 0.000 0.480 53 A N 1.682 124.280 122.820 -0.371 0.000 1.855 53 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 53 A C 2.043 179.608 177.584 -0.031 0.000 1.191 53 A CA 1.138 53.165 52.037 -0.015 0.000 0.613 53 A CB -0.730 18.359 19.000 0.148 0.000 0.829 53 A HN 0.469 nan 8.150 nan 0.000 0.442 54 I N -0.862 119.677 120.570 -0.051 0.000 2.208 54 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 54 I C 2.720 178.796 176.117 -0.068 0.000 1.097 54 I CA 1.861 63.139 61.300 -0.037 0.000 1.363 54 I CB -0.333 37.651 38.000 -0.027 0.000 1.051 54 I HN 0.402 nan 8.210 nan 0.000 0.413 55 R N 0.652 121.080 120.500 -0.120 0.000 2.073 55 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 55 R C 2.371 178.596 176.300 -0.125 0.000 1.134 55 R CA 1.735 57.760 56.100 -0.126 0.000 0.952 55 R CB -0.415 29.787 30.300 -0.164 0.000 0.850 55 R HN 0.216 nan 8.270 nan 0.000 0.433 56 V N 0.662 120.498 119.914 -0.131 0.000 2.515 56 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 56 V C 2.155 178.107 176.094 -0.236 0.000 1.058 56 V CA 1.824 64.045 62.300 -0.131 0.000 1.064 56 V CB -0.232 31.609 31.823 0.029 0.000 0.675 56 V HN 0.563 nan 8.190 nan 0.000 0.461 57 A N -0.215 122.548 122.820 -0.094 0.000 1.851 57 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 57 A C 2.056 179.585 177.584 -0.092 0.000 1.195 57 A CA 2.073 54.083 52.037 -0.045 0.000 0.622 57 A CB -0.720 18.308 19.000 0.046 0.000 0.831 57 A HN 0.659 nan 8.150 nan 0.000 0.444 58 E N -0.292 119.867 120.200 -0.069 0.000 2.085 58 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 58 E C 2.081 178.632 176.600 -0.081 0.000 0.994 58 E CA 1.260 57.627 56.400 -0.056 0.000 0.801 58 E CB -0.217 29.457 29.700 -0.043 0.000 0.743 58 E HN 0.543 nan 8.360 nan 0.000 0.453 59 K N 0.573 120.902 120.400 -0.118 0.000 2.113 59 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 59 K C 1.323 177.837 176.600 -0.142 0.000 1.047 59 K CA 0.967 57.179 56.287 -0.124 0.000 0.928 59 K CB -0.039 32.374 32.500 -0.144 0.000 0.716 59 K HN 0.089 nan 8.250 nan 0.000 0.446 60 N N -0.100 118.464 118.700 -0.227 0.000 2.295 60 N HA 0.023 4.763 4.740 -0.001 0.000 0.221 60 N C 0.182 175.665 175.510 -0.045 0.000 1.129 60 N CA 0.583 53.519 53.050 -0.189 0.000 0.836 60 N CB 1.158 39.364 38.487 -0.469 0.000 1.040 60 N HN 0.303 nan 8.380 nan 0.000 0.494 61 G N 1.431 110.210 108.800 -0.035 0.000 2.283 61 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.280 61 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.280 61 G C -0.262 174.661 174.900 0.038 0.000 1.029 61 G CA 0.239 45.343 45.100 0.006 0.000 0.840 61 G HN 0.339 nan 8.290 nan 0.000 0.505 62 L N -0.145 121.105 121.223 0.045 0.000 2.329 62 L HA 0.797 5.137 4.340 -0.001 0.000 0.279 62 L C 0.264 177.167 176.870 0.056 0.000 1.014 62 L CA -1.066 53.825 54.840 0.086 0.000 0.814 62 L CB 1.854 44.021 42.059 0.180 0.000 1.257 62 L HN 0.407 nan 8.230 nan 0.000 0.424 63 C N 5.585 124.917 119.300 0.053 0.000 2.303 63 C HA 0.535 4.995 4.460 -0.001 0.000 0.326 63 C C 0.683 175.699 174.990 0.042 0.000 1.285 63 C CA -0.608 58.434 59.018 0.040 0.000 1.675 63 C CB 0.297 28.059 27.740 0.036 0.000 2.289 63 C HN 0.860 nan 8.230 nan 0.000 0.512 64 L N 4.555 125.799 121.223 0.035 0.000 2.769 64 L HA 0.333 4.672 4.340 -0.001 0.000 0.240 64 L C 1.093 178.000 176.870 0.061 0.000 1.163 64 L CA 0.584 55.442 54.840 0.029 0.000 0.962 64 L CB -0.794 41.267 42.059 0.003 0.000 1.258 64 L HN 0.655 nan 8.230 nan 0.000 0.513 65 K N -0.310 120.123 120.400 0.055 0.000 2.414 65 K HA 0.375 4.695 4.320 -0.001 0.000 0.272 65 K C 1.238 177.883 176.600 0.075 0.000 0.993 65 K CA 0.752 57.075 56.287 0.059 0.000 0.964 65 K CB 0.197 32.721 32.500 0.039 0.000 0.925 65 K HN 0.220 nan 8.250 nan 0.000 0.487 66 G N 1.172 110.015 108.800 0.072 0.000 2.176 66 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.253 66 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.253 66 G C -0.097 174.853 174.900 0.085 0.000 0.979 66 G CA 0.512 45.650 45.100 0.063 0.000 0.641 66 G HN 0.808 nan 8.290 nan 0.000 0.530 67 H N 0.735 119.817 119.070 0.019 0.000 2.707 67 H HA 0.656 5.212 4.556 -0.001 0.000 0.359 67 H C 0.517 175.858 175.328 0.020 0.000 1.113 67 H CA 0.454 56.513 56.048 0.019 0.000 1.422 67 H CB 0.504 30.277 29.762 0.018 0.000 1.443 67 H HN 0.440 nan 8.280 nan 0.000 0.591 68 R N 3.244 123.271 120.500 -0.787 0.000 2.515 68 R HA 0.352 4.692 4.340 -0.001 0.000 0.291 68 R C -0.765 175.179 176.300 -0.592 0.000 1.046 68 R CA -0.679 55.132 56.100 -0.483 0.000 0.914 68 R CB 1.020 31.193 30.300 -0.212 0.000 1.191 68 R HN 0.938 nan 8.270 nan 0.000 0.435 69 G N 2.494 111.109 108.800 -0.307 0.000 2.272 69 G HA2 0.148 4.107 3.960 -0.001 0.000 0.247 69 G HA3 0.148 4.107 3.960 -0.001 0.000 0.247 69 G C -0.617 174.221 174.900 -0.104 0.000 1.272 69 G CA 0.383 45.402 45.100 -0.136 0.000 0.921 69 G HN 0.510 nan 8.290 nan 0.000 0.495 70 T N 1.985 116.498 114.554 -0.068 0.000 2.848 70 T HA 0.370 4.720 4.350 -0.001 0.000 0.285 70 T C 0.020 174.711 174.700 -0.014 0.000 0.995 70 T CA -0.754 61.320 62.100 -0.043 0.000 0.970 70 T CB 1.895 70.740 68.868 -0.038 0.000 0.976 70 T HN 0.616 nan 8.240 nan 0.000 0.441 71 K N 2.631 123.022 120.400 -0.014 0.000 2.322 71 K HA 0.350 4.670 4.320 -0.001 0.000 0.283 71 K C -0.659 175.959 176.600 0.029 0.000 1.042 71 K CA -0.575 55.715 56.287 0.006 0.000 0.958 71 K CB 0.138 32.630 32.500 -0.012 0.000 0.984 71 K HN 0.486 nan 8.250 nan 0.000 0.473 72 F N 4.997 124.906 119.950 -0.069 0.000 2.506 72 F HA 0.211 4.737 4.527 -0.001 0.000 0.371 72 F C -0.019 175.756 175.800 -0.042 0.000 1.078 72 F CA 0.448 58.407 58.000 -0.067 0.000 1.195 72 F CB 0.297 39.242 39.000 -0.092 0.000 1.099 72 F HN 0.699 nan 8.300 nan 0.000 0.548 73 T N 0.873 114.937 114.554 -0.817 0.000 2.907 73 T HA 0.326 4.675 4.350 -0.001 0.000 0.290 73 T C 0.847 175.040 174.700 -0.846 0.000 1.066 73 T CA -0.145 61.578 62.100 -0.629 0.000 1.012 73 T CB 1.229 69.927 68.868 -0.285 0.000 1.184 73 T HN 0.587 nan 8.240 nan 0.000 0.522 74 S N 0.540 115.988 115.700 -0.420 0.000 2.387 74 S HA -0.002 4.468 4.470 -0.001 0.000 0.226 74 S C 2.395 176.881 174.600 -0.190 0.000 1.026 74 S CA 0.855 58.898 58.200 -0.261 0.000 0.972 74 S CB -1.196 61.942 63.200 -0.103 0.000 0.814 74 S HN 1.083 nan 8.310 nan 0.000 0.477 75 A N 1.774 124.496 122.820 -0.163 0.000 1.908 75 A HA 0.054 4.374 4.320 -0.001 0.000 0.218 75 A C 2.251 179.784 177.584 -0.085 0.000 1.181 75 A CA 1.655 53.632 52.037 -0.100 0.000 0.627 75 A CB -0.923 18.029 19.000 -0.081 0.000 0.818 75 A HN 0.580 nan 8.150 nan 0.000 0.445 76 L N -0.387 120.753 121.223 -0.139 0.000 2.056 76 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 76 L C 2.622 179.526 176.870 0.056 0.000 1.078 76 L CA 2.062 56.873 54.840 -0.048 0.000 0.749 76 L CB -0.713 41.273 42.059 -0.121 0.000 0.901 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 A N -0.421 122.348 122.820 -0.086 0.000 2.019 77 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 77 A C 2.327 180.001 177.584 0.151 0.000 1.164 77 A CA 1.459 53.551 52.037 0.091 0.000 0.644 77 A CB -0.577 18.466 19.000 0.072 0.000 0.805 77 A HN 0.519 nan 8.150 nan 0.000 0.449 78 R N 0.064 120.602 120.500 0.063 0.000 2.193 78 R HA -0.135 4.205 4.340 -0.001 0.000 0.229 78 R C 1.556 177.870 176.300 0.024 0.000 1.110 78 R CA 1.363 57.487 56.100 0.040 0.000 0.988 78 R CB -0.224 30.077 30.300 0.001 0.000 0.871 78 R HN 0.882 nan 8.270 nan 0.000 0.458 79 Q N -0.726 119.089 119.800 0.025 0.000 2.280 79 Q HA 0.078 4.417 4.340 -0.001 0.000 0.202 79 Q C -0.664 175.063 176.000 -0.456 0.000 0.903 79 Q CA 0.266 55.959 55.803 -0.183 0.000 0.948 79 Q CB 0.332 28.925 28.738 -0.242 0.000 1.058 79 Q HN 0.270 nan 8.270 nan 0.000 0.493 80 Y N 0.203 120.518 120.300 0.024 0.000 2.477 80 Y HA 0.242 4.791 4.550 -0.001 0.000 0.347 80 Y C 0.397 176.331 175.900 0.058 0.000 0.981 80 Y CA -1.074 57.051 58.100 0.041 0.000 1.033 80 Y CB 1.896 40.385 38.460 0.048 0.000 1.245 80 Y HN -0.085 nan 8.280 nan 0.000 0.455 81 D N 1.386 121.906 120.400 0.201 0.000 2.213 81 D HA 0.016 4.655 4.640 -0.001 0.000 0.205 81 D C -0.277 176.211 176.300 0.314 0.000 0.961 81 D CA 1.088 55.206 54.000 0.198 0.000 0.853 81 D CB 0.668 41.561 40.800 0.156 0.000 0.967 81 D HN 0.219 nan 8.370 nan 0.000 0.496 82 L N 0.694 122.068 121.223 0.251 0.000 2.410 82 L HA 0.370 4.710 4.340 -0.001 0.000 0.270 82 L C -1.802 175.061 176.870 -0.012 0.000 0.983 82 L CA -0.755 54.134 54.840 0.081 0.000 0.822 82 L CB 1.985 43.972 42.059 -0.119 0.000 1.285 82 L HN -0.317 nan 8.230 nan 0.000 0.409 83 L N 5.629 126.815 121.223 -0.061 0.000 2.322 83 L HA 0.592 4.931 4.340 -0.001 0.000 0.281 83 L C -0.867 175.900 176.870 -0.172 0.000 1.014 83 L CA -0.131 54.654 54.840 -0.092 0.000 0.815 83 L CB 1.681 43.716 42.059 -0.039 0.000 1.247 83 L HN 0.486 nan 8.230 nan 0.000 0.421 84 L N 4.639 125.765 121.223 -0.162 0.000 2.342 84 L HA 0.645 4.985 4.340 -0.001 0.000 0.276 84 L C -0.311 176.551 176.870 -0.014 0.000 0.997 84 L CA -0.929 53.844 54.840 -0.111 0.000 0.838 84 L CB 1.771 43.748 42.059 -0.136 0.000 1.224 84 L HN 0.411 nan 8.230 nan 0.000 0.416 85 V N 0.892 120.793 119.914 -0.023 0.000 2.834 85 V HA 0.438 4.557 4.120 -0.001 0.000 0.313 85 V C 0.915 177.057 176.094 0.081 0.000 1.060 85 V CA -0.807 61.480 62.300 -0.021 0.000 0.989 85 V CB 2.130 33.934 31.823 -0.031 0.000 1.041 85 V HN 0.713 nan 8.190 nan 0.000 0.459 86 M N 0.984 120.678 119.600 0.156 0.000 2.236 86 M HA 0.295 4.775 4.480 -0.001 0.000 0.266 86 M C 0.771 177.071 176.300 0.000 0.000 1.070 86 M CA 1.222 56.579 55.300 0.095 0.000 1.137 86 M CB -0.902 31.746 32.600 0.080 0.000 1.378 86 M HN 0.862 nan 8.290 nan 0.000 0.426 87 E N -1.512 118.658 120.200 -0.050 0.000 2.277 87 E HA 0.211 4.561 4.350 -0.001 0.000 0.266 87 E C -0.020 176.451 176.600 -0.214 0.000 0.901 87 E CA -0.517 55.721 56.400 -0.271 0.000 0.782 87 E CB 1.547 30.917 29.700 -0.550 0.000 1.228 87 E HN 0.034 nan 8.360 nan 0.000 0.424 88 Y N 1.068 121.303 120.300 -0.109 0.000 2.165 88 Y HA -0.279 4.270 4.550 -0.001 0.000 0.286 88 Y C 2.675 178.527 175.900 -0.079 0.000 1.155 88 Y CA 2.028 60.087 58.100 -0.067 0.000 1.164 88 Y CB -0.272 38.153 38.460 -0.057 0.000 0.978 88 Y HN 0.524 nan 8.280 nan 0.000 0.513 89 S N -1.254 114.457 115.700 0.019 0.000 2.440 89 S HA -0.251 4.219 4.470 -0.001 0.000 0.238 89 S C 1.472 176.066 174.600 -0.010 0.000 1.010 89 S CA 1.592 59.776 58.200 -0.027 0.000 0.972 89 S CB -0.961 62.192 63.200 -0.079 0.000 0.774 89 S HN 0.632 nan 8.310 nan 0.000 0.501 90 H N 1.432 120.482 119.070 -0.033 0.000 2.423 90 H HA 0.098 4.653 4.556 -0.001 0.000 0.297 90 H C 1.997 177.265 175.328 -0.101 0.000 1.075 90 H CA 1.242 57.234 56.048 -0.092 0.000 1.342 90 H CB -0.274 29.407 29.762 -0.135 0.000 1.395 90 H HN 0.293 nan 8.280 nan 0.000 0.530 91 L N 0.515 121.771 121.223 0.055 0.000 1.990 91 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 91 L C 2.459 179.341 176.870 0.019 0.000 1.072 91 L CA 1.321 56.172 54.840 0.018 0.000 0.755 91 L CB -0.369 41.716 42.059 0.043 0.000 0.889 91 L HN 0.232 nan 8.230 nan 0.000 0.432 92 E N 0.169 120.390 120.200 0.035 0.000 2.070 92 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 92 E C 2.264 178.882 176.600 0.030 0.000 1.004 92 E CA 1.392 57.811 56.400 0.032 0.000 0.805 92 E CB -0.278 29.441 29.700 0.032 0.000 0.744 92 E HN 0.492 nan 8.360 nan 0.000 0.451 93 Q N -0.360 119.457 119.800 0.029 0.000 2.226 93 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 93 Q C 1.955 177.965 176.000 0.016 0.000 0.975 93 Q CA 0.770 56.589 55.803 0.027 0.000 0.866 93 Q CB -0.070 28.685 28.738 0.028 0.000 0.915 93 Q HN 0.288 nan 8.270 nan 0.000 0.440 94 I N 1.142 121.689 120.570 -0.039 0.000 2.110 94 I HA -0.232 3.937 4.170 -0.001 0.000 0.236 94 I C 2.588 178.754 176.117 0.083 0.000 1.068 94 I CA 1.761 63.046 61.300 -0.024 0.000 1.333 94 I CB -1.593 36.348 38.000 -0.098 0.000 1.054 94 I HN 0.218 nan 8.210 nan 0.000 0.402 95 S N 0.909 116.640 115.700 0.052 0.000 2.419 95 S HA -0.183 4.287 4.470 -0.001 0.000 0.235 95 S C 2.060 176.697 174.600 0.063 0.000 1.019 95 S CA 0.941 59.176 58.200 0.059 0.000 0.982 95 S CB -0.507 62.718 63.200 0.043 0.000 0.789 95 S HN 0.402 nan 8.310 nan 0.000 0.490 96 R N 0.444 120.982 120.500 0.063 0.000 2.075 96 R HA 0.251 4.591 4.340 -0.001 0.000 0.226 96 R C 2.204 178.552 176.300 0.079 0.000 1.114 96 R CA 1.444 57.580 56.100 0.061 0.000 0.972 96 R CB -0.325 30.006 30.300 0.052 0.000 0.869 96 R HN 0.464 nan 8.270 nan 0.000 0.437 97 I N -0.402 120.242 120.570 0.123 0.000 2.585 97 I HA -0.010 4.159 4.170 -0.001 0.000 0.254 97 I C 0.728 176.926 176.117 0.137 0.000 1.129 97 I CA 0.430 61.820 61.300 0.150 0.000 1.455 97 I CB 0.394 38.554 38.000 0.267 0.000 1.111 97 I HN 0.006 nan 8.210 nan 0.000 0.433 98 A N 0.282 123.213 122.820 0.185 0.000 3.370 98 A HA 0.442 4.761 4.320 -0.001 0.000 0.295 98 A C -1.988 175.669 177.584 0.120 0.000 1.030 98 A CA -0.920 51.204 52.037 0.145 0.000 0.883 98 A CB -0.204 18.926 19.000 0.216 0.000 1.191 98 A HN -0.055 nan 8.150 nan 0.000 0.507 99 P HA -0.262 nan 4.420 nan 0.000 0.216 99 P C 1.494 178.830 177.300 0.060 0.000 1.154 99 P CA 1.895 65.032 63.100 0.062 0.000 0.865 99 P CB 0.260 31.988 31.700 0.045 0.000 0.789 100 E N -0.250 119.984 120.200 0.056 0.000 2.409 100 E HA -0.074 4.275 4.350 -0.001 0.000 0.198 100 E C 1.476 178.115 176.600 0.065 0.000 1.024 100 E CA 1.350 57.781 56.400 0.051 0.000 0.861 100 E CB -0.855 28.868 29.700 0.038 0.000 0.788 100 E HN 0.210 nan 8.360 nan 0.000 0.521 101 A N 1.218 124.091 122.820 0.089 0.000 2.220 101 A HA 0.149 4.469 4.320 -0.001 0.000 0.211 101 A C 2.118 179.756 177.584 0.089 0.000 1.176 101 A CA 0.454 52.556 52.037 0.109 0.000 0.834 101 A CB -0.258 18.845 19.000 0.171 0.000 0.868 101 A HN 0.123 nan 8.150 nan 0.000 0.488 102 R N 0.786 121.330 120.500 0.073 0.000 2.117 102 R HA -0.130 4.210 4.340 -0.001 0.000 0.243 102 R C 1.898 178.224 176.300 0.043 0.000 1.143 102 R CA 2.098 58.228 56.100 0.050 0.000 0.968 102 R CB -1.191 29.136 30.300 0.045 0.000 0.863 102 R HN 0.353 nan 8.270 nan 0.000 0.444 103 G N 0.122 108.953 108.800 0.051 0.000 2.559 103 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 103 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 103 G C 0.664 175.604 174.900 0.067 0.000 1.126 103 G CA 0.795 45.927 45.100 0.053 0.000 0.778 103 G HN 0.577 nan 8.290 nan 0.000 0.543 104 K N -0.157 120.288 120.400 0.074 0.000 2.537 104 K HA 0.274 4.594 4.320 -0.001 0.000 0.206 104 K C -0.384 176.235 176.600 0.031 0.000 1.041 104 K CA -0.262 56.084 56.287 0.097 0.000 1.090 104 K CB 0.497 33.087 32.500 0.149 0.000 0.833 104 K HN -0.036 nan 8.250 nan 0.000 0.493 105 T N 1.687 116.242 114.554 0.001 0.000 2.824 105 T HA 0.509 4.858 4.350 -0.001 0.000 0.280 105 T C -0.515 174.142 174.700 -0.073 0.000 0.995 105 T CA -0.438 61.634 62.100 -0.045 0.000 1.009 105 T CB 1.243 70.089 68.868 -0.037 0.000 0.955 105 T HN 0.147 nan 8.240 nan 0.000 0.452 106 M N 1.958 121.491 119.600 -0.111 0.000 2.667 106 M HA 0.480 4.960 4.480 -0.001 0.000 0.286 106 M C -1.100 175.165 176.300 -0.057 0.000 1.270 106 M CA -0.975 54.266 55.300 -0.098 0.000 0.826 106 M CB 2.104 34.631 32.600 -0.122 0.000 1.743 106 M HN 0.333 nan 8.290 nan 0.000 0.460 107 L N 1.101 122.314 121.223 -0.018 0.000 2.416 107 L HA 0.104 4.443 4.340 -0.001 0.000 0.272 107 L C 0.784 177.763 176.870 0.183 0.000 1.161 107 L CA 0.090 54.929 54.840 -0.001 0.000 0.845 107 L CB 0.418 42.395 42.059 -0.137 0.000 1.119 107 L HN 0.658 nan 8.230 nan 0.000 0.464 108 F N 2.432 122.407 119.950 0.041 0.000 2.161 108 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 108 F C 1.852 177.833 175.800 0.301 0.000 1.089 108 F CA 1.722 59.806 58.000 0.139 0.000 1.282 108 F CB 0.140 39.152 39.000 0.020 0.000 1.010 108 F HN 0.533 nan 8.300 nan 0.000 0.485 109 G N -1.322 107.651 108.800 0.289 0.000 3.591 109 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.282 109 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.282 109 G C 1.217 176.100 174.900 -0.028 0.000 1.238 109 G CA -0.017 45.169 45.100 0.143 0.000 0.993 109 G HN 0.493 nan 8.290 nan 0.000 0.542 110 H N -0.120 118.830 119.070 -0.200 0.000 2.387 110 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 110 H C 1.261 176.218 175.328 -0.617 0.000 1.099 110 H CA 1.309 57.057 56.048 -0.501 0.000 1.315 110 H CB 0.142 29.460 29.762 -0.740 0.000 1.380 110 H HN 0.622 nan 8.280 nan 0.000 0.513 111 W N 1.163 122.270 121.300 -0.322 0.000 3.180 111 W HA 0.205 4.864 4.660 -0.001 0.000 0.254 111 W C 0.517 176.892 176.519 -0.239 0.000 1.318 111 W CA -0.485 56.652 57.345 -0.346 0.000 1.608 111 W CB 0.097 29.305 29.460 -0.421 0.000 1.124 111 W HN -0.045 nan 8.180 nan 0.000 0.694 112 L N 0.673 121.869 121.223 -0.045 0.000 2.439 112 L HA 0.139 4.478 4.340 -0.001 0.000 0.259 112 L C 1.398 178.235 176.870 -0.054 0.000 1.129 112 L CA -0.678 54.148 54.840 -0.022 0.000 0.803 112 L CB 0.576 42.635 42.059 -0.001 0.000 1.161 112 L HN -0.180 nan 8.230 nan 0.000 0.462 113 D N -0.202 120.182 120.400 -0.026 0.000 2.097 113 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 113 D C 0.816 177.103 176.300 -0.022 0.000 0.989 113 D CA 1.309 55.292 54.000 -0.028 0.000 0.827 113 D CB 0.171 40.963 40.800 -0.013 0.000 0.966 113 D HN 0.359 nan 8.370 nan 0.000 0.456 114 S N -0.426 115.271 115.700 -0.006 0.000 2.438 114 S HA 0.220 4.689 4.470 -0.001 0.000 0.316 114 S C 0.809 175.418 174.600 0.014 0.000 1.084 114 S CA -0.698 57.512 58.200 0.016 0.000 1.107 114 S CB 1.010 64.224 63.200 0.022 0.000 0.981 114 S HN -0.075 nan 8.310 nan 0.000 0.466 115 K N 2.602 123.016 120.400 0.023 0.000 2.116 115 K HA 0.089 4.409 4.320 -0.001 0.000 0.203 115 K C 0.297 176.862 176.600 -0.058 0.000 1.052 115 K CA 0.637 56.894 56.287 -0.050 0.000 0.952 115 K CB 0.047 32.472 32.500 -0.124 0.000 0.729 115 K HN 0.645 nan 8.250 nan 0.000 0.446 116 E N 1.575 121.765 120.200 -0.017 0.000 2.384 116 E HA 0.006 4.355 4.350 -0.001 0.000 0.266 116 E C -0.384 176.215 176.600 -0.001 0.000 1.012 116 E CA 0.024 56.405 56.400 -0.031 0.000 0.901 116 E CB 0.711 30.440 29.700 0.049 0.000 0.967 116 E HN 0.050 nan 8.360 nan 0.000 0.435 117 I N 5.499 126.065 120.570 -0.007 0.000 2.297 117 I HA 0.205 4.375 4.170 -0.001 0.000 0.291 117 I C -2.083 174.012 176.117 -0.037 0.000 1.033 117 I CA -2.764 58.531 61.300 -0.009 0.000 1.253 117 I CB 0.176 38.167 38.000 -0.016 0.000 1.396 117 I HN 0.141 nan 8.210 nan 0.000 0.476 118 P HA 0.046 nan 4.420 nan 0.000 0.270 118 P C -0.339 176.916 177.300 -0.076 0.000 1.223 118 P CA -0.267 62.802 63.100 -0.051 0.000 0.785 118 P CB 0.648 32.320 31.700 -0.046 0.000 0.923 119 D N 1.944 122.305 120.400 -0.065 0.000 2.339 119 D HA 0.085 4.724 4.640 -0.001 0.000 0.256 119 D C -1.560 174.675 176.300 -0.108 0.000 1.214 119 D CA -1.838 52.127 54.000 -0.059 0.000 0.877 119 D CB 0.446 41.242 40.800 -0.007 0.000 1.111 119 D HN 0.179 nan 8.370 nan 0.000 0.478 120 P HA 0.003 nan 4.420 nan 0.000 0.252 120 P C 0.124 177.261 177.300 -0.271 0.000 1.218 120 P CA -0.339 62.461 63.100 -0.500 0.000 0.807 120 P CB -0.047 30.953 31.700 -1.165 0.000 1.072 121 Y N 3.380 123.599 120.300 -0.134 0.000 2.881 121 Y HA -0.107 4.443 4.550 -0.001 0.000 0.335 121 Y C 1.417 177.381 175.900 0.107 0.000 1.263 121 Y CA 0.431 58.578 58.100 0.078 0.000 1.572 121 Y CB -0.229 38.265 38.460 0.056 0.000 1.237 121 Y HN 0.016 nan 8.280 nan 0.000 0.568 122 R N 1.056 121.487 120.500 -0.115 0.000 3.840 122 R HA -0.262 4.078 4.340 -0.001 0.000 0.464 122 R C -0.040 176.273 176.300 0.022 0.000 0.986 122 R CA 1.256 57.241 56.100 -0.191 0.000 1.305 122 R CB -1.722 28.361 30.300 -0.362 0.000 1.950 122 R HN 0.633 nan 8.270 nan 0.000 0.526 123 M N 0.555 120.240 119.600 0.143 0.000 2.219 123 M HA 0.220 4.700 4.480 -0.001 0.000 0.280 123 M C 1.268 177.710 176.300 0.237 0.000 1.189 123 M CA -0.084 55.289 55.300 0.121 0.000 1.010 123 M CB 0.928 33.540 32.600 0.021 0.000 1.422 123 M HN 0.163 nan 8.290 nan 0.000 0.504 124 S N -0.459 115.337 115.700 0.159 0.000 2.596 124 S HA 0.041 4.511 4.470 -0.001 0.000 0.260 124 S C 0.370 175.125 174.600 0.259 0.000 1.336 124 S CA -0.552 57.740 58.200 0.153 0.000 0.993 124 S CB 0.522 63.773 63.200 0.085 0.000 0.923 124 S HN 0.621 nan 8.310 nan 0.000 0.567 125 D N 1.000 121.496 120.400 0.159 0.000 2.144 125 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 125 D C 1.790 178.193 176.300 0.172 0.000 0.984 125 D CA 1.442 55.533 54.000 0.151 0.000 0.834 125 D CB -0.424 40.399 40.800 0.039 0.000 0.955 125 D HN 0.720 nan 8.370 nan 0.000 0.465 126 E N 0.518 120.787 120.200 0.115 0.000 2.160 126 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 126 E C 1.956 178.615 176.600 0.097 0.000 0.991 126 E CA 1.099 57.552 56.400 0.088 0.000 0.810 126 E CB -0.242 29.492 29.700 0.057 0.000 0.742 126 E HN 0.264 nan 8.360 nan 0.000 0.466 127 A N -0.387 122.499 122.820 0.108 0.000 1.930 127 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 127 A C 1.866 179.459 177.584 0.014 0.000 1.176 127 A CA 0.712 52.773 52.037 0.040 0.000 0.632 127 A CB -0.608 18.390 19.000 -0.002 0.000 0.819 127 A HN 0.223 nan 8.150 nan 0.000 0.445 128 F N 0.840 120.818 119.950 0.046 0.000 2.171 128 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 128 F C 2.087 177.940 175.800 0.088 0.000 1.090 128 F CA 1.644 59.682 58.000 0.064 0.000 1.293 128 F CB -0.125 38.905 39.000 0.049 0.000 1.013 128 F HN 0.212 nan 8.300 nan 0.000 0.486 129 D N -0.731 119.807 120.400 0.229 0.000 2.104 129 D HA -0.189 4.451 4.640 -0.001 0.000 0.194 129 D C 2.410 178.809 176.300 0.165 0.000 0.994 129 D CA 1.596 55.694 54.000 0.164 0.000 0.830 129 D CB -0.731 40.130 40.800 0.101 0.000 0.959 129 D HN 0.170 nan 8.370 nan 0.000 0.452 130 S N -0.160 115.606 115.700 0.110 0.000 2.356 130 S HA -0.115 4.354 4.470 -0.001 0.000 0.223 130 S C 2.153 176.796 174.600 0.071 0.000 1.032 130 S CA 0.900 59.145 58.200 0.076 0.000 1.005 130 S CB -0.233 62.991 63.200 0.040 0.000 0.867 130 S HN 0.032 nan 8.310 nan 0.000 0.449 131 V N 0.775 120.717 119.914 0.046 0.000 2.358 131 V HA -0.102 4.018 4.120 -0.001 0.000 0.246 131 V C 2.002 178.136 176.094 0.067 0.000 1.047 131 V CA 2.021 64.327 62.300 0.011 0.000 1.035 131 V CB -0.900 30.865 31.823 -0.096 0.000 0.658 131 V HN 0.684 nan 8.190 nan 0.000 0.452 132 Y N 0.823 121.147 120.300 0.039 0.000 2.097 132 Y HA -0.321 4.230 4.550 0.001 0.000 0.282 132 Y C 2.759 178.696 175.900 0.062 0.000 1.152 132 Y CA 2.229 60.366 58.100 0.061 0.000 1.136 132 Y CB -0.299 38.213 38.460 0.086 0.000 0.975 132 Y HN 0.224 nan 8.280 nan 0.000 0.498 133 Q N -0.092 119.841 119.800 0.221 0.000 2.112 133 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 133 Q C 2.330 178.346 176.000 0.027 0.000 0.987 133 Q CA 2.203 58.081 55.803 0.126 0.000 0.858 133 Q CB -0.357 28.462 28.738 0.135 0.000 0.905 133 Q HN 0.573 nan 8.270 nan 0.000 0.420 134 L N 0.071 121.311 121.223 0.029 0.000 2.056 134 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 134 L C 2.377 179.278 176.870 0.051 0.000 1.078 134 L CA 0.857 55.719 54.840 0.036 0.000 0.749 134 L CB -0.436 41.645 42.059 0.036 0.000 0.901 134 L HN 0.265 nan 8.230 nan 0.000 0.433 135 L N -0.318 120.900 121.223 -0.008 0.000 2.131 135 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 135 L C 2.605 179.494 176.870 0.032 0.000 1.092 135 L CA 1.226 56.086 54.840 0.034 0.000 0.759 135 L CB -0.379 41.580 42.059 -0.167 0.000 0.903 135 L HN 0.345 nan 8.230 nan 0.000 0.435 136 E N -0.173 119.939 120.200 -0.147 0.000 2.046 136 E HA -0.235 4.115 4.350 -0.001 0.000 0.190 136 E C 2.183 178.789 176.600 0.009 0.000 0.982 136 E CA 0.986 57.316 56.400 -0.116 0.000 0.800 136 E CB 0.069 29.677 29.700 -0.154 0.000 0.756 136 E HN 0.490 nan 8.360 nan 0.000 0.449 137 Q N 0.187 120.002 119.800 0.025 0.000 2.030 137 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 137 Q C 2.196 178.227 176.000 0.051 0.000 0.986 137 Q CA 1.811 57.635 55.803 0.036 0.000 0.843 137 Q CB -0.234 28.525 28.738 0.035 0.000 0.904 137 Q HN 0.343 nan 8.270 nan 0.000 0.420 138 A N 0.910 123.789 122.820 0.098 0.000 1.902 138 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 138 A C 2.279 179.906 177.584 0.072 0.000 1.181 138 A CA 1.854 53.955 52.037 0.106 0.000 0.623 138 A CB -0.843 18.282 19.000 0.208 0.000 0.818 138 A HN 0.485 nan 8.150 nan 0.000 0.443 139 S N 0.204 115.975 115.700 0.119 0.000 2.359 139 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 139 S C 1.898 176.547 174.600 0.083 0.000 1.035 139 S CA 1.593 59.855 58.200 0.103 0.000 1.018 139 S CB -0.467 62.846 63.200 0.188 0.000 0.876 139 S HN 0.595 nan 8.310 nan 0.000 0.448 140 K N 1.063 121.492 120.400 0.049 0.000 2.063 140 K HA -0.027 4.293 4.320 -0.001 0.000 0.208 140 K C 2.696 179.274 176.600 -0.036 0.000 1.048 140 K CA 1.442 57.737 56.287 0.013 0.000 0.928 140 K CB -0.207 32.295 32.500 0.003 0.000 0.713 140 K HN 0.400 nan 8.250 nan 0.000 0.442 141 R N -0.414 120.044 120.500 -0.071 0.000 2.066 141 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 141 R C 2.172 178.282 176.300 -0.316 0.000 1.131 141 R CA 1.642 57.600 56.100 -0.237 0.000 0.955 141 R CB -0.352 29.811 30.300 -0.229 0.000 0.851 141 R HN 0.342 nan 8.270 nan 0.000 0.432 142 W N 0.876 122.116 121.300 -0.100 0.000 2.338 142 W HA -0.200 4.459 4.660 -0.001 0.000 0.304 142 W C 2.580 179.032 176.519 -0.112 0.000 1.212 142 W CA 1.105 58.404 57.345 -0.075 0.000 1.264 142 W CB -0.160 29.222 29.460 -0.129 0.000 1.142 142 W HN 0.213 nan 8.180 nan 0.000 0.512 143 A N -0.085 122.821 122.820 0.143 0.000 1.902 143 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 143 A C 1.822 179.413 177.584 0.012 0.000 1.181 143 A CA 1.927 54.010 52.037 0.077 0.000 0.623 143 A CB -0.991 18.040 19.000 0.052 0.000 0.818 143 A HN 0.446 nan 8.150 nan 0.000 0.443 144 E N -0.516 119.645 120.200 -0.065 0.000 2.110 144 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 144 E C 1.879 178.388 176.600 -0.151 0.000 0.988 144 E CA 1.535 57.864 56.400 -0.118 0.000 0.804 144 E CB -0.062 29.530 29.700 -0.180 0.000 0.745 144 E HN 0.428 nan 8.360 nan 0.000 0.458 145 K N -0.142 120.130 120.400 -0.212 0.000 2.103 145 K HA 0.095 4.414 4.320 -0.001 0.000 0.204 145 K C 0.717 177.322 176.600 0.008 0.000 1.052 145 K CA 0.548 56.703 56.287 -0.221 0.000 0.945 145 K CB 0.100 32.347 32.500 -0.422 0.000 0.722 145 K HN 0.070 nan 8.250 nan 0.000 0.443 146 L N 0.000 121.283 121.223 0.099 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 146 L CA 0.000 54.923 54.840 0.138 0.000 0.813 146 L CB 0.000 42.162 42.059 0.171 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502