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 3p43_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKPIFVVQRH DARKLHYDFR LEMDGVLKSW AVPKEPPKDA GTRRLAIETE DATA SEQUENCE DHPLAYADFE GEIPAGEYGA GKVEIWDRGT FELLKREERE IVVSLEGKEL DATA SEQUENCE KGIYVLIRTK YGXGEKGWLF FKKAS 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.270 176.300 -0.050 0.000 2.045 27 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 27 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 28 K N -1.419 118.926 120.400 -0.092 0.000 2.963 28 K HA 0.125 4.434 4.320 -0.019 0.000 0.194 28 K C -2.229 174.303 176.600 -0.113 0.000 2.210 28 K CA 0.739 56.975 56.287 -0.085 0.000 1.462 28 K CB 0.093 32.546 32.500 -0.077 0.000 2.492 28 K HN 0.555 nan 8.250 nan 0.000 0.563 29 P HA 0.248 nan 4.420 nan 0.000 0.272 29 P C 0.126 177.350 177.300 -0.127 0.000 1.223 29 P CA -0.163 62.793 63.100 -0.240 0.000 0.784 29 P CB 0.590 31.957 31.700 -0.555 0.000 0.923 30 I N -0.816 119.830 120.570 0.128 0.000 2.797 30 I HA 0.742 4.900 4.170 -0.019 0.000 0.307 30 I C -0.817 175.581 176.117 0.468 0.000 1.033 30 I CA -1.487 59.957 61.300 0.239 0.000 1.071 30 I CB 2.027 40.066 38.000 0.064 0.000 1.255 30 I HN 0.261 nan 8.210 nan 0.000 0.445 31 F N 3.786 123.870 119.950 0.222 0.000 2.563 31 F HA 0.879 5.402 4.527 -0.007 0.000 0.316 31 F C -1.537 174.243 175.800 -0.033 0.000 1.076 31 F CA -1.116 56.874 58.000 -0.018 0.000 0.921 31 F CB 1.594 40.500 39.000 -0.157 0.000 1.209 31 F HN 0.462 nan 8.300 nan 0.000 0.462 32 V N 3.595 123.437 119.914 -0.119 0.000 2.925 32 V HA 0.767 4.875 4.120 -0.019 0.000 0.311 32 V C -1.760 174.392 176.094 0.098 0.000 1.104 32 V CA -0.741 61.478 62.300 -0.134 0.000 0.954 32 V CB 2.391 34.166 31.823 -0.080 0.000 1.022 32 V HN 0.860 nan 8.190 nan 0.000 0.427 33 V N 5.959 126.011 119.914 0.231 0.000 2.407 33 V HA 0.525 4.633 4.120 -0.019 0.000 0.291 33 V C -0.453 175.847 176.094 0.344 0.000 1.018 33 V CA -0.466 62.083 62.300 0.415 0.000 0.842 33 V CB 1.531 33.796 31.823 0.736 0.000 0.996 33 V HN 0.950 nan 8.190 nan 0.000 0.426 34 Q N 3.388 123.329 119.800 0.235 0.000 2.333 34 Q HA 0.468 4.796 4.340 -0.019 0.000 0.265 34 Q C -0.144 175.881 176.000 0.042 0.000 0.989 34 Q CA -0.537 55.345 55.803 0.130 0.000 0.842 34 Q CB 2.262 31.020 28.738 0.034 0.000 1.262 34 Q HN 0.600 nan 8.270 nan 0.000 0.451 35 R N 2.423 122.891 120.500 -0.053 0.000 2.370 35 R HA 0.046 4.375 4.340 -0.019 0.000 0.309 35 R C -0.955 175.169 176.300 -0.294 0.000 1.059 35 R CA 0.179 55.983 56.100 -0.493 0.000 0.981 35 R CB 0.334 30.368 30.300 -0.444 0.000 0.972 35 R HN 0.666 nan 8.270 nan 0.000 0.437 36 H N 3.336 122.060 119.070 -0.576 0.000 2.638 36 H HA 0.084 4.629 4.556 -0.018 0.000 0.317 36 H C -1.098 173.952 175.328 -0.464 0.000 1.006 36 H CA -0.894 54.867 56.048 -0.478 0.000 1.222 36 H CB 1.054 30.466 29.762 -0.582 0.000 1.419 36 H HN 0.531 nan 8.280 nan 0.000 0.489 37 D N 4.710 125.048 120.400 -0.104 0.000 2.468 37 D HA 0.270 4.899 4.640 -0.019 0.000 0.218 37 D C -0.332 175.868 176.300 -0.166 0.000 1.155 37 D CA 0.126 54.040 54.000 -0.143 0.000 0.924 37 D CB 0.315 41.080 40.800 -0.059 0.000 1.029 37 D HN 0.686 nan 8.370 nan 0.000 0.515 38 A N 4.249 126.893 122.820 -0.293 0.000 3.533 38 A HA 0.376 4.684 4.320 -0.019 0.000 0.189 38 A C 1.667 179.187 177.584 -0.107 0.000 1.339 38 A CA -0.261 51.622 52.037 -0.257 0.000 1.552 38 A CB 0.505 19.217 19.000 -0.479 0.000 1.591 38 A HN 0.300 nan 8.150 nan 0.000 0.603 39 R N 0.529 120.979 120.500 -0.083 0.000 2.094 39 R HA -0.040 4.288 4.340 -0.019 0.000 0.239 39 R C -0.045 176.241 176.300 -0.023 0.000 1.137 39 R CA 1.366 57.441 56.100 -0.042 0.000 0.943 39 R CB -0.768 29.507 30.300 -0.042 0.000 0.850 39 R HN 0.558 nan 8.270 nan 0.000 0.433 40 K N 0.504 120.904 120.400 -0.000 0.000 2.350 40 K HA 0.278 4.586 4.320 -0.019 0.000 0.241 40 K C -0.188 176.445 176.600 0.055 0.000 0.994 40 K CA -1.055 55.249 56.287 0.028 0.000 0.839 40 K CB 1.550 34.074 32.500 0.041 0.000 1.244 40 K HN -0.087 nan 8.250 nan 0.000 0.443 41 L N 4.214 125.448 121.223 0.017 0.000 2.360 41 L HA 0.161 4.489 4.340 -0.019 0.000 0.276 41 L C -0.030 176.857 176.870 0.028 0.000 1.121 41 L CA 0.800 55.608 54.840 -0.054 0.000 0.845 41 L CB -0.642 41.385 42.059 -0.054 0.000 1.143 41 L HN 0.778 nan 8.230 nan 0.000 0.452 42 H N 3.468 122.457 119.070 -0.135 0.000 2.942 42 H HA 0.373 4.918 4.556 -0.019 0.000 0.316 42 H C -1.859 173.366 175.328 -0.172 0.000 1.323 42 H CA -0.805 55.224 56.048 -0.032 0.000 1.144 42 H CB 1.158 30.939 29.762 0.031 0.000 1.866 42 H HN 0.456 nan 8.280 nan 0.000 0.545 43 Y N 0.283 120.652 120.300 0.115 0.000 2.350 43 Y HA 0.243 4.779 4.550 -0.022 0.000 0.338 43 Y C -0.383 175.645 175.900 0.213 0.000 0.961 43 Y CA -0.805 57.321 58.100 0.043 0.000 1.100 43 Y CB 1.801 40.204 38.460 -0.095 0.000 1.179 43 Y HN 0.463 nan 8.280 nan 0.000 0.454 44 D N 3.768 124.342 120.400 0.290 0.000 2.274 44 D HA 0.118 4.747 4.640 -0.019 0.000 0.239 44 D C -1.142 175.341 176.300 0.305 0.000 1.104 44 D CA -0.085 54.087 54.000 0.286 0.000 0.840 44 D CB 1.337 42.238 40.800 0.167 0.000 1.100 44 D HN 0.322 nan 8.370 nan 0.000 0.477 45 F N 3.466 123.517 119.950 0.168 0.000 2.404 45 F HA 0.367 4.883 4.527 -0.018 0.000 0.354 45 F C -0.229 175.674 175.800 0.172 0.000 1.122 45 F CA -0.650 57.430 58.000 0.133 0.000 1.080 45 F CB 0.689 39.659 39.000 -0.050 0.000 1.131 45 F HN 0.077 nan 8.300 nan 0.000 0.471 46 R N 7.081 127.293 120.500 -0.480 0.000 2.561 46 R HA 0.635 4.963 4.340 -0.019 0.000 0.297 46 R C -1.668 174.376 176.300 -0.426 0.000 0.969 46 R CA -1.017 54.899 56.100 -0.307 0.000 0.879 46 R CB 2.290 32.511 30.300 -0.132 0.000 1.178 46 R HN 0.653 nan 8.270 nan 0.000 0.445 47 L N 1.730 122.806 121.223 -0.244 0.000 2.341 47 L HA 0.365 4.694 4.340 -0.019 0.000 0.278 47 L C 0.103 177.010 176.870 0.061 0.000 1.005 47 L CA -0.705 54.005 54.840 -0.218 0.000 0.818 47 L CB 2.122 43.987 42.059 -0.322 0.000 1.259 47 L HN 0.597 nan 8.230 nan 0.000 0.418 48 E N 4.846 125.217 120.200 0.285 0.000 2.265 48 E HA 0.251 4.589 4.350 -0.019 0.000 0.272 48 E C -1.139 175.636 176.600 0.292 0.000 1.067 48 E CA -0.134 56.419 56.400 0.256 0.000 0.900 48 E CB 0.544 30.382 29.700 0.231 0.000 1.017 48 E HN 0.392 nan 8.360 nan 0.000 0.431 49 M N 3.524 123.222 119.600 0.163 0.000 2.386 49 M HA 0.185 4.653 4.480 -0.019 0.000 0.293 49 M C -0.681 175.664 176.300 0.074 0.000 1.120 49 M CA -0.599 54.784 55.300 0.137 0.000 0.909 49 M CB 1.949 34.624 32.600 0.125 0.000 1.661 49 M HN 0.532 nan 8.290 nan 0.000 0.452 50 D N 2.237 122.673 120.400 0.060 0.000 2.701 50 D HA -0.187 4.441 4.640 -0.019 0.000 0.235 50 D C 1.080 177.396 176.300 0.026 0.000 1.155 50 D CA 1.821 55.842 54.000 0.036 0.000 0.649 50 D CB -0.772 40.046 40.800 0.030 0.000 1.050 50 D HN 1.244 nan 8.370 nan 0.000 0.425 51 G N -2.027 106.791 108.800 0.031 0.000 2.205 51 G HA2 -0.319 3.629 3.960 -0.019 0.000 0.261 51 G HA3 -0.319 3.629 3.960 -0.019 0.000 0.261 51 G C 0.539 175.454 174.900 0.025 0.000 0.980 51 G CA 1.236 46.350 45.100 0.024 0.000 0.632 51 G HN 1.155 nan 8.290 nan 0.000 0.533 52 V N -2.153 117.776 119.914 0.025 0.000 3.204 52 V HA 0.870 4.978 4.120 -0.019 0.000 0.316 52 V C 0.527 176.641 176.094 0.034 0.000 1.160 52 V CA -1.568 60.745 62.300 0.021 0.000 1.044 52 V CB 1.915 33.734 31.823 -0.007 0.000 1.136 52 V HN 0.337 nan 8.190 nan 0.000 0.455 53 L N 1.970 123.212 121.223 0.032 0.000 2.272 53 L HA 0.488 4.817 4.340 -0.019 0.000 0.284 53 L C 0.329 177.172 176.870 -0.045 0.000 1.045 53 L CA -0.254 54.598 54.840 0.019 0.000 0.842 53 L CB 0.988 43.074 42.059 0.046 0.000 1.224 53 L HN 0.742 nan 8.230 nan 0.000 0.430 54 K N 2.233 122.578 120.400 -0.091 0.000 2.412 54 K HA 0.300 4.608 4.320 -0.019 0.000 0.281 54 K C -0.527 175.831 176.600 -0.405 0.000 1.027 54 K CA 0.058 56.181 56.287 -0.273 0.000 0.989 54 K CB 0.695 33.038 32.500 -0.262 0.000 0.935 54 K HN 0.489 nan 8.250 nan 0.000 0.475 55 S N 3.431 118.762 115.700 -0.615 0.000 2.548 55 S HA 0.534 4.992 4.470 -0.019 0.000 0.286 55 S C -1.479 172.792 174.600 -0.548 0.000 1.098 55 S CA -0.830 57.144 58.200 -0.378 0.000 0.930 55 S CB 0.973 64.067 63.200 -0.176 0.000 1.070 55 S HN 0.526 nan 8.310 nan 0.000 0.480 56 W N 1.029 122.292 121.300 -0.062 0.000 2.998 56 W HA 0.596 5.242 4.660 -0.023 0.000 0.335 56 W C -0.486 176.068 176.519 0.059 0.000 1.110 56 W CA -1.100 56.220 57.345 -0.042 0.000 1.230 56 W CB 1.910 31.280 29.460 -0.150 0.000 1.405 56 W HN 0.730 nan 8.180 nan 0.000 0.493 57 A N 2.583 125.566 122.820 0.271 0.000 2.276 57 A HA 0.626 4.934 4.320 -0.019 0.000 0.300 57 A C -0.662 177.068 177.584 0.243 0.000 1.235 57 A CA -0.370 51.815 52.037 0.246 0.000 0.867 57 A CB 0.598 19.631 19.000 0.055 0.000 1.137 57 A HN 0.331 nan 8.150 nan 0.000 0.527 58 V N 5.710 125.801 119.914 0.294 0.000 2.357 58 V HA 0.300 4.408 4.120 -0.019 0.000 0.284 58 V C -1.600 174.654 176.094 0.266 0.000 1.018 58 V CA -1.141 61.310 62.300 0.251 0.000 0.841 58 V CB 1.632 33.606 31.823 0.251 0.000 0.991 58 V HN 0.834 nan 8.190 nan 0.000 0.437 59 P HA -0.004 nan 4.420 nan 0.000 0.239 59 P C 0.207 177.616 177.300 0.181 0.000 1.184 59 P CA 0.874 64.082 63.100 0.180 0.000 0.760 59 P CB 0.503 32.268 31.700 0.108 0.000 0.884 60 K N -0.546 119.941 120.400 0.145 0.000 2.439 60 K HA 0.304 4.612 4.320 -0.019 0.000 0.260 60 K C -0.215 176.279 176.600 -0.177 0.000 1.032 60 K CA -0.917 55.399 56.287 0.048 0.000 0.882 60 K CB 1.798 34.297 32.500 -0.000 0.000 1.420 60 K HN -0.164 nan 8.250 nan 0.000 0.455 61 E N 2.116 122.029 120.200 -0.478 0.000 2.452 61 E HA 0.027 4.365 4.350 -0.019 0.000 0.261 61 E C -2.333 173.917 176.600 -0.582 0.000 0.987 61 E CA -1.449 54.328 56.400 -1.038 0.000 0.926 61 E CB -0.043 29.177 29.700 -0.800 0.000 0.934 61 E HN 0.139 nan 8.360 nan 0.000 0.452 62 P HA -0.001 nan 4.420 nan 0.000 0.266 62 P C -2.397 174.799 177.300 -0.174 0.000 1.195 62 P CA -0.793 62.155 63.100 -0.254 0.000 0.768 62 P CB -0.075 31.582 31.700 -0.070 0.000 0.838 63 P HA 0.149 nan 4.420 nan 0.000 0.281 63 P C 0.002 177.342 177.300 0.067 0.000 1.252 63 P CA -0.035 63.012 63.100 -0.089 0.000 0.778 63 P CB 1.075 32.668 31.700 -0.178 0.000 0.895 64 K N 0.947 121.406 120.400 0.098 0.000 2.365 64 K HA 0.080 4.388 4.320 -0.019 0.000 0.197 64 K C 0.143 176.785 176.600 0.070 0.000 1.042 64 K CA 0.649 57.026 56.287 0.151 0.000 0.987 64 K CB 0.212 32.795 32.500 0.140 0.000 0.779 64 K HN 0.515 nan 8.250 nan 0.000 0.484 65 D N -0.465 119.932 120.400 -0.005 0.000 2.601 65 D HA 0.312 4.940 4.640 -0.019 0.000 0.230 65 D C -0.697 175.539 176.300 -0.107 0.000 1.106 65 D CA -0.493 53.476 54.000 -0.052 0.000 0.873 65 D CB 1.725 42.508 40.800 -0.029 0.000 1.515 65 D HN 0.020 nan 8.370 nan 0.000 0.468 66 A N -0.029 122.717 122.820 -0.122 0.000 2.455 66 A HA 0.496 4.805 4.320 -0.019 0.000 0.244 66 A C 1.377 178.906 177.584 -0.092 0.000 1.099 66 A CA 1.031 52.998 52.037 -0.116 0.000 0.786 66 A CB -0.231 18.712 19.000 -0.095 0.000 1.051 66 A HN 0.965 nan 8.150 nan 0.000 0.508 67 G N -1.184 107.556 108.800 -0.102 0.000 2.279 67 G HA2 -0.171 3.777 3.960 -0.019 0.000 0.223 67 G HA3 -0.171 3.777 3.960 -0.019 0.000 0.223 67 G C 0.402 175.234 174.900 -0.112 0.000 1.015 67 G CA 0.497 45.533 45.100 -0.106 0.000 0.621 67 G HN 1.360 nan 8.290 nan 0.000 0.506 68 T N 3.444 117.937 114.554 -0.102 0.000 2.767 68 T HA 0.664 5.002 4.350 -0.019 0.000 0.284 68 T C -0.123 174.524 174.700 -0.089 0.000 0.973 68 T CA -0.588 61.457 62.100 -0.092 0.000 0.996 68 T CB 1.497 70.316 68.868 -0.082 0.000 0.927 68 T HN 0.356 nan 8.240 nan 0.000 0.456 69 R N 3.085 123.539 120.500 -0.077 0.000 2.393 69 R HA 0.569 4.898 4.340 -0.019 0.000 0.310 69 R C -0.148 176.155 176.300 0.006 0.000 0.968 69 R CA -0.859 55.225 56.100 -0.025 0.000 0.867 69 R CB 1.073 31.339 30.300 -0.057 0.000 1.124 69 R HN 0.439 nan 8.270 nan 0.000 0.450 70 R N 1.449 121.979 120.500 0.049 0.000 2.778 70 R HA 0.406 4.734 4.340 -0.019 0.000 0.277 70 R C -0.242 176.165 176.300 0.177 0.000 0.977 70 R CA -1.438 54.715 56.100 0.090 0.000 0.950 70 R CB 1.565 31.913 30.300 0.079 0.000 1.165 70 R HN 0.398 nan 8.270 nan 0.000 0.474 71 L N 1.272 122.590 121.223 0.158 0.000 2.367 71 L HA 0.476 4.804 4.340 -0.019 0.000 0.275 71 L C -0.655 176.346 176.870 0.218 0.000 1.129 71 L CA 0.180 55.131 54.840 0.184 0.000 0.839 71 L CB 0.988 43.134 42.059 0.145 0.000 1.133 71 L HN 0.748 nan 8.230 nan 0.000 0.453 72 A N 6.792 129.763 122.820 0.251 0.000 2.335 72 A HA 0.697 5.005 4.320 -0.019 0.000 0.304 72 A C -0.805 177.029 177.584 0.417 0.000 1.118 72 A CA -0.489 51.690 52.037 0.236 0.000 0.757 72 A CB 0.502 19.459 19.000 -0.073 0.000 1.188 72 A HN 0.690 nan 8.150 nan 0.000 0.460 73 I N 1.942 122.731 120.570 0.365 0.000 2.312 73 I HA 0.246 4.405 4.170 -0.019 0.000 0.290 73 I C 0.384 176.660 176.117 0.264 0.000 1.008 73 I CA -0.620 60.881 61.300 0.335 0.000 1.226 73 I CB 1.520 39.631 38.000 0.185 0.000 1.371 73 I HN 0.814 nan 8.210 nan 0.000 0.468 74 E N 5.643 125.975 120.200 0.219 0.000 2.465 74 E HA 0.068 4.407 4.350 -0.019 0.000 0.260 74 E C -0.066 176.469 176.600 -0.109 0.000 0.980 74 E CA 0.172 56.429 56.400 -0.237 0.000 0.927 74 E CB 0.641 30.269 29.700 -0.121 0.000 0.934 74 E HN 0.709 nan 8.360 nan 0.000 0.459 75 T N 1.035 115.481 114.554 -0.181 0.000 2.804 75 T HA 0.492 4.830 4.350 -0.019 0.000 0.272 75 T C -0.074 174.597 174.700 -0.047 0.000 0.986 75 T CA -1.014 61.084 62.100 -0.002 0.000 0.999 75 T CB 0.616 69.561 68.868 0.129 0.000 1.307 75 T HN 0.449 nan 8.240 nan 0.000 0.586 76 E N 0.983 121.210 120.200 0.044 0.000 2.373 76 E HA 0.275 4.613 4.350 -0.019 0.000 0.263 76 E C -0.518 176.056 176.600 -0.043 0.000 1.073 76 E CA -0.456 55.888 56.400 -0.093 0.000 0.894 76 E CB 0.292 29.822 29.700 -0.284 0.000 1.008 76 E HN 0.485 nan 8.360 nan 0.000 0.420 77 D N 1.544 121.876 120.400 -0.113 0.000 2.506 77 D HA 0.028 4.657 4.640 -0.019 0.000 0.234 77 D C -0.511 175.746 176.300 -0.072 0.000 1.143 77 D CA 0.768 54.730 54.000 -0.065 0.000 0.871 77 D CB 0.338 41.078 40.800 -0.100 0.000 1.190 77 D HN 0.297 nan 8.370 nan 0.000 0.459 78 H N 0.562 119.544 119.070 -0.146 0.000 2.621 78 H HA 0.390 4.935 4.556 -0.019 0.000 0.360 78 H C -2.005 173.265 175.328 -0.096 0.000 1.163 78 H CA -1.798 54.143 56.048 -0.177 0.000 1.194 78 H CB 1.233 30.860 29.762 -0.224 0.000 1.649 78 H HN 0.166 nan 8.280 nan 0.000 0.532 79 P HA -0.070 nan 4.420 nan 0.000 0.272 79 P C 0.797 178.163 177.300 0.109 0.000 1.223 79 P CA -0.383 62.738 63.100 0.036 0.000 0.784 79 P CB 1.237 32.945 31.700 0.013 0.000 0.923 80 L N 3.395 124.665 121.223 0.079 0.000 2.081 80 L HA -0.194 4.135 4.340 -0.019 0.000 0.212 80 L C 2.437 179.370 176.870 0.105 0.000 1.080 80 L CA 2.246 57.137 54.840 0.085 0.000 0.754 80 L CB -1.876 40.215 42.059 0.054 0.000 0.893 80 L HN 0.508 nan 8.230 nan 0.000 0.433 81 A N -2.343 120.541 122.820 0.106 0.000 2.125 81 A HA -0.260 4.049 4.320 -0.019 0.000 0.219 81 A C 2.109 179.788 177.584 0.158 0.000 1.156 81 A CA 1.133 53.233 52.037 0.106 0.000 0.671 81 A CB -0.986 18.066 19.000 0.086 0.000 0.794 81 A HN 0.552 nan 8.150 nan 0.000 0.459 82 Y N 0.266 120.603 120.300 0.062 0.000 2.497 82 Y HA 0.026 4.566 4.550 -0.017 0.000 0.292 82 Y C 2.445 178.400 175.900 0.091 0.000 1.137 82 Y CA 0.375 58.531 58.100 0.093 0.000 1.285 82 Y CB -0.269 38.257 38.460 0.110 0.000 0.991 82 Y HN 0.346 nan 8.280 nan 0.000 0.556 83 A N -0.691 122.199 122.820 0.116 0.000 2.125 83 A HA -0.149 4.160 4.320 -0.019 0.000 0.219 83 A C 1.524 179.089 177.584 -0.031 0.000 1.156 83 A CA 1.882 53.934 52.037 0.024 0.000 0.671 83 A CB -0.368 18.642 19.000 0.018 0.000 0.794 83 A HN 0.400 nan 8.150 nan 0.000 0.459 84 D N -2.197 118.193 120.400 -0.016 0.000 2.369 84 D HA 0.171 4.799 4.640 -0.019 0.000 0.211 84 D C -0.272 175.989 176.300 -0.064 0.000 1.077 84 D CA -0.111 53.868 54.000 -0.036 0.000 0.842 84 D CB 0.057 40.855 40.800 -0.003 0.000 0.947 84 D HN 0.397 nan 8.370 nan 0.000 0.509 85 F N 1.980 121.767 119.950 -0.272 0.000 2.410 85 F HA 0.306 4.821 4.527 -0.020 0.000 0.348 85 F C 0.014 175.638 175.800 -0.293 0.000 1.106 85 F CA -0.420 57.380 58.000 -0.334 0.000 1.163 85 F CB 0.860 39.514 39.000 -0.577 0.000 1.129 85 F HN -0.310 nan 8.300 nan 0.000 0.516 86 E N 4.616 124.034 120.200 -1.303 0.000 2.294 86 E HA 0.578 4.916 4.350 -0.019 0.000 0.272 86 E C -0.609 175.337 176.600 -1.090 0.000 0.896 86 E CA -0.415 55.445 56.400 -0.900 0.000 0.802 86 E CB 1.123 30.561 29.700 -0.437 0.000 1.267 86 E HN 1.015 nan 8.360 nan 0.000 0.406 87 G N 3.095 111.395 108.800 -0.833 0.000 2.351 87 G HA2 0.047 3.995 3.960 -0.019 0.000 0.279 87 G HA3 0.047 3.995 3.960 -0.019 0.000 0.279 87 G C -1.550 173.355 174.900 0.008 0.000 1.297 87 G CA -0.752 44.097 45.100 -0.419 0.000 0.886 87 G HN 0.464 nan 8.290 nan 0.000 0.493 88 E N -0.019 120.307 120.200 0.208 0.000 2.176 88 E HA 0.537 4.875 4.350 -0.019 0.000 0.267 88 E C -0.476 176.279 176.600 0.257 0.000 0.893 88 E CA -0.856 55.674 56.400 0.217 0.000 0.761 88 E CB 1.030 30.800 29.700 0.116 0.000 1.133 88 E HN 0.320 nan 8.360 nan 0.000 0.409 89 I N 6.157 126.860 120.570 0.221 0.000 2.352 89 I HA 0.238 4.396 4.170 -0.019 0.000 0.290 89 I C -2.081 174.100 176.117 0.105 0.000 1.036 89 I CA -2.594 58.785 61.300 0.131 0.000 1.336 89 I CB 0.396 38.467 38.000 0.118 0.000 1.407 89 I HN 0.423 nan 8.210 nan 0.000 0.497 90 P HA 0.044 nan 4.420 nan 0.000 0.267 90 P C -0.180 177.151 177.300 0.053 0.000 1.200 90 P CA -0.186 62.949 63.100 0.058 0.000 0.772 90 P CB 0.549 32.274 31.700 0.043 0.000 0.855 91 A N 2.722 125.569 122.820 0.045 0.000 2.561 91 A HA 0.377 4.685 4.320 -0.019 0.000 0.234 91 A C 1.593 179.197 177.584 0.032 0.000 1.055 91 A CA 0.930 52.989 52.037 0.037 0.000 0.756 91 A CB -1.354 17.663 19.000 0.028 0.000 0.986 91 A HN 0.894 nan 8.150 nan 0.000 0.505 92 G N 0.659 109.478 108.800 0.031 0.000 2.217 92 G HA2 -0.169 3.780 3.960 -0.019 0.000 0.246 92 G HA3 -0.169 3.780 3.960 -0.019 0.000 0.246 92 G C 0.068 174.993 174.900 0.040 0.000 0.990 92 G CA 0.379 45.497 45.100 0.030 0.000 0.627 92 G HN 0.815 nan 8.290 nan 0.000 0.522 93 E N -0.425 119.804 120.200 0.047 0.000 2.283 93 E HA 0.446 4.785 4.350 -0.019 0.000 0.271 93 E C -0.277 176.378 176.600 0.091 0.000 1.031 93 E CA -1.031 55.408 56.400 0.064 0.000 0.868 93 E CB 0.987 30.718 29.700 0.051 0.000 1.094 93 E HN 0.272 nan 8.360 nan 0.000 0.401 94 Y N 0.622 120.916 120.300 -0.011 0.000 2.650 94 Y HA 0.202 4.740 4.550 -0.021 0.000 0.331 94 Y C 1.327 177.245 175.900 0.029 0.000 1.165 94 Y CA 1.787 59.884 58.100 -0.005 0.000 1.473 94 Y CB 0.159 38.579 38.460 -0.066 0.000 1.224 94 Y HN 0.736 nan 8.280 nan 0.000 0.533 95 G N 3.394 112.045 108.800 -0.249 0.000 2.141 95 G HA2 -0.202 3.746 3.960 -0.019 0.000 0.231 95 G HA3 -0.202 3.746 3.960 -0.019 0.000 0.231 95 G C 0.254 175.277 174.900 0.205 0.000 0.984 95 G CA -0.191 44.925 45.100 0.026 0.000 0.660 95 G HN 1.270 nan 8.290 nan 0.000 0.525 96 A N -0.206 122.695 122.820 0.136 0.000 2.587 96 A HA 0.678 4.987 4.320 -0.019 0.000 0.235 96 A C 1.504 179.248 177.584 0.267 0.000 1.044 96 A CA 2.087 54.215 52.037 0.153 0.000 0.754 96 A CB 0.188 19.233 19.000 0.075 0.000 0.968 96 A HN 2.568 nan 8.150 nan 0.000 0.509 97 G N 1.399 110.342 108.800 0.239 0.000 2.347 97 G HA2 0.199 4.147 3.960 -0.019 0.000 0.341 97 G HA3 0.199 4.147 3.960 -0.019 0.000 0.341 97 G C -0.960 174.081 174.900 0.236 0.000 1.287 97 G CA -0.638 44.595 45.100 0.221 0.000 0.984 97 G HN 0.829 nan 8.290 nan 0.000 0.526 98 K N -0.363 120.145 120.400 0.180 0.000 2.234 98 K HA 0.606 4.914 4.320 -0.019 0.000 0.282 98 K C -0.420 176.256 176.600 0.127 0.000 1.039 98 K CA -0.567 55.792 56.287 0.120 0.000 0.928 98 K CB 2.066 34.595 32.500 0.048 0.000 1.039 98 K HN 0.382 nan 8.250 nan 0.000 0.470 99 V N 2.708 122.655 119.914 0.055 0.000 2.487 99 V HA 0.309 4.417 4.120 -0.019 0.000 0.298 99 V C -0.498 175.532 176.094 -0.108 0.000 1.028 99 V CA -0.724 61.563 62.300 -0.020 0.000 0.860 99 V CB 1.493 33.337 31.823 0.036 0.000 0.991 99 V HN 0.810 nan 8.190 nan 0.000 0.427 100 E N 4.080 124.233 120.200 -0.078 0.000 2.293 100 E HA 0.486 4.824 4.350 -0.019 0.000 0.270 100 E C -1.216 175.384 176.600 -0.001 0.000 0.879 100 E CA -0.875 55.487 56.400 -0.065 0.000 0.756 100 E CB 1.863 31.553 29.700 -0.017 0.000 1.208 100 E HN 0.536 nan 8.360 nan 0.000 0.428 101 I N 4.946 125.504 120.570 -0.019 0.000 2.421 101 I HA -0.025 4.133 4.170 -0.019 0.000 0.291 101 I C 0.496 176.696 176.117 0.138 0.000 1.089 101 I CA 0.301 61.621 61.300 0.035 0.000 1.354 101 I CB -0.104 37.871 38.000 -0.041 0.000 1.413 101 I HN 0.841 nan 8.210 nan 0.000 0.513 102 W N 6.374 127.709 121.300 0.058 0.000 2.525 102 W HA 0.034 4.686 4.660 -0.012 0.000 0.288 102 W C 0.406 176.983 176.519 0.097 0.000 1.200 102 W CA 0.795 58.216 57.345 0.126 0.000 1.349 102 W CB 0.450 30.084 29.460 0.291 0.000 1.102 102 W HN 0.488 nan 8.180 nan 0.000 0.558 103 D N -0.958 119.570 120.400 0.213 0.000 2.599 103 D HA 0.390 5.018 4.640 -0.019 0.000 0.252 103 D C -1.566 174.673 176.300 -0.101 0.000 1.232 103 D CA -0.687 53.307 54.000 -0.010 0.000 0.819 103 D CB 1.608 42.465 40.800 0.096 0.000 1.401 103 D HN -0.125 nan 8.370 nan 0.000 0.429 104 R N 1.147 121.463 120.500 -0.306 0.000 2.561 104 R HA 0.656 4.985 4.340 -0.019 0.000 0.266 104 R C -0.987 174.937 176.300 -0.626 0.000 1.091 104 R CA -0.505 55.269 56.100 -0.542 0.000 0.927 104 R CB 1.453 31.588 30.300 -0.275 0.000 1.240 104 R HN 0.596 nan 8.270 nan 0.000 0.449 105 G N 0.635 108.895 108.800 -0.900 0.000 2.494 105 G HA2 0.358 4.306 3.960 -0.019 0.000 0.308 105 G HA3 0.358 4.306 3.960 -0.019 0.000 0.308 105 G C -1.147 173.727 174.900 -0.042 0.000 1.263 105 G CA -0.075 44.825 45.100 -0.333 0.000 0.840 105 G HN 0.638 nan 8.290 nan 0.000 0.479 106 T N -1.886 112.818 114.554 0.249 0.000 2.927 106 T HA 0.858 5.196 4.350 -0.019 0.000 0.286 106 T C -0.704 174.300 174.700 0.506 0.000 1.040 106 T CA -0.547 61.730 62.100 0.294 0.000 1.010 106 T CB 1.921 70.849 68.868 0.099 0.000 1.177 106 T HN 1.712 nan 8.240 nan 0.000 0.546 107 F N -1.717 118.349 119.950 0.193 0.000 2.668 107 F HA 0.805 5.319 4.527 -0.023 0.000 0.309 107 F C -1.332 174.520 175.800 0.087 0.000 1.117 107 F CA -1.222 56.859 58.000 0.135 0.000 0.951 107 F CB 1.356 40.423 39.000 0.112 0.000 1.323 107 F HN 0.597 nan 8.300 nan 0.000 0.451 108 E N 2.227 122.525 120.200 0.164 0.000 2.151 108 E HA 0.459 4.797 4.350 -0.019 0.000 0.275 108 E C -1.509 175.229 176.600 0.230 0.000 0.936 108 E CA -1.070 55.368 56.400 0.064 0.000 0.777 108 E CB 2.400 32.139 29.700 0.065 0.000 1.108 108 E HN 0.655 nan 8.360 nan 0.000 0.401 109 L N 4.963 126.293 121.223 0.178 0.000 2.278 109 L HA 0.169 4.498 4.340 -0.019 0.000 0.287 109 L C -0.079 176.879 176.870 0.147 0.000 1.072 109 L CA 0.482 55.476 54.840 0.256 0.000 0.819 109 L CB 0.294 42.506 42.059 0.256 0.000 1.176 109 L HN 0.741 nan 8.230 nan 0.000 0.435 110 L N 3.717 125.021 121.223 0.136 0.000 2.298 110 L HA 0.267 4.596 4.340 -0.019 0.000 0.209 110 L C 0.682 177.602 176.870 0.083 0.000 1.084 110 L CA 0.252 55.147 54.840 0.093 0.000 0.816 110 L CB -0.181 41.925 42.059 0.079 0.000 0.967 110 L HN 0.622 nan 8.230 nan 0.000 0.460 111 K N 0.129 120.586 120.400 0.095 0.000 2.572 111 K HA 0.440 4.748 4.320 -0.019 0.000 0.263 111 K C -1.473 175.192 176.600 0.108 0.000 0.932 111 K CA -0.664 55.676 56.287 0.089 0.000 0.838 111 K CB 2.494 35.039 32.500 0.075 0.000 1.366 111 K HN -0.118 nan 8.250 nan 0.000 0.425 112 R N 2.970 123.536 120.500 0.111 0.000 2.515 112 R HA 0.328 4.656 4.340 -0.019 0.000 0.278 112 R C -1.495 174.882 176.300 0.129 0.000 1.107 112 R CA -0.322 55.859 56.100 0.135 0.000 0.945 112 R CB 1.749 32.134 30.300 0.142 0.000 1.219 112 R HN 0.782 nan 8.270 nan 0.000 0.434 113 E N 1.559 121.852 120.200 0.155 0.000 2.456 113 E HA 0.062 4.401 4.350 -0.019 0.000 0.276 113 E C -0.437 176.269 176.600 0.178 0.000 0.981 113 E CA -0.820 55.661 56.400 0.135 0.000 0.814 113 E CB 1.811 31.572 29.700 0.103 0.000 1.382 113 E HN 0.609 nan 8.360 nan 0.000 0.459 114 E N 1.002 121.285 120.200 0.138 0.000 2.114 114 E HA -0.212 4.126 4.350 -0.019 0.000 0.199 114 E C 1.023 177.723 176.600 0.167 0.000 1.008 114 E CA 1.857 58.347 56.400 0.150 0.000 0.810 114 E CB 0.181 29.931 29.700 0.084 0.000 0.739 114 E HN 0.297 nan 8.360 nan 0.000 0.456 115 R N -0.357 120.186 120.500 0.072 0.000 2.468 115 R HA 0.284 4.612 4.340 -0.019 0.000 0.280 115 R C -0.259 176.042 176.300 0.002 0.000 0.963 115 R CA 0.036 56.075 56.100 -0.101 0.000 1.083 115 R CB 0.547 30.768 30.300 -0.131 0.000 1.200 115 R HN 0.110 nan 8.270 nan 0.000 0.541 116 E N 0.880 121.227 120.200 0.244 0.000 2.354 116 E HA 0.352 4.691 4.350 -0.019 0.000 0.283 116 E C -1.517 175.261 176.600 0.296 0.000 0.938 116 E CA -0.499 56.067 56.400 0.278 0.000 0.777 116 E CB 1.741 31.526 29.700 0.141 0.000 1.222 116 E HN 0.002 nan 8.360 nan 0.000 0.423 117 I N 3.673 124.394 120.570 0.250 0.000 2.534 117 I HA 0.397 4.555 4.170 -0.019 0.000 0.288 117 I C -1.045 175.093 176.117 0.035 0.000 1.077 117 I CA -1.036 60.339 61.300 0.124 0.000 1.051 117 I CB 2.101 40.133 38.000 0.053 0.000 1.234 117 I HN 0.240 nan 8.210 nan 0.000 0.425 118 V N 6.539 126.481 119.914 0.046 0.000 2.531 118 V HA 0.624 4.732 4.120 -0.019 0.000 0.301 118 V C -0.332 175.800 176.094 0.062 0.000 1.034 118 V CA -0.702 61.611 62.300 0.022 0.000 0.865 118 V CB 2.100 33.940 31.823 0.028 0.000 0.995 118 V HN 0.529 nan 8.190 nan 0.000 0.424 119 V N 1.287 121.238 119.914 0.061 0.000 2.925 119 V HA 0.800 4.908 4.120 -0.019 0.000 0.311 119 V C -0.332 175.846 176.094 0.141 0.000 1.104 119 V CA -0.631 61.745 62.300 0.127 0.000 0.954 119 V CB 2.164 34.012 31.823 0.041 0.000 1.022 119 V HN 0.747 nan 8.190 nan 0.000 0.427 120 S N 3.804 119.616 115.700 0.187 0.000 2.420 120 S HA 0.681 5.139 4.470 -0.019 0.000 0.313 120 S C -0.469 174.240 174.600 0.180 0.000 1.079 120 S CA -0.611 57.686 58.200 0.162 0.000 1.104 120 S CB -0.235 63.043 63.200 0.130 0.000 0.969 120 S HN 0.691 nan 8.310 nan 0.000 0.471 121 L N 3.734 125.020 121.223 0.106 0.000 2.334 121 L HA 0.565 4.894 4.340 -0.019 0.000 0.277 121 L C 0.148 177.096 176.870 0.130 0.000 1.075 121 L CA -0.581 54.251 54.840 -0.013 0.000 0.804 121 L CB 1.138 42.908 42.059 -0.483 0.000 1.174 121 L HN 0.562 nan 8.230 nan 0.000 0.438 122 E N 1.758 122.128 120.200 0.284 0.000 3.037 122 E HA 0.423 4.761 4.350 -0.019 0.000 0.220 122 E C -0.313 176.507 176.600 0.366 0.000 1.142 122 E CA -0.240 56.319 56.400 0.265 0.000 0.888 122 E CB 0.853 30.670 29.700 0.194 0.000 1.329 122 E HN 0.659 nan 8.360 nan 0.000 0.409 123 G N 1.206 110.239 108.800 0.389 0.000 3.075 123 G HA2 0.275 4.223 3.960 -0.019 0.000 0.253 123 G HA3 0.275 4.223 3.960 -0.019 0.000 0.253 123 G C 0.263 175.249 174.900 0.143 0.000 1.353 123 G CA -0.542 44.761 45.100 0.339 0.000 1.051 123 G HN 0.249 nan 8.290 nan 0.000 0.553 124 K N -0.720 119.711 120.400 0.051 0.000 2.284 124 K HA 0.113 4.421 4.320 -0.019 0.000 0.198 124 K C 1.782 178.346 176.600 -0.061 0.000 1.048 124 K CA 0.564 56.836 56.287 -0.025 0.000 0.987 124 K CB 0.408 32.856 32.500 -0.086 0.000 0.800 124 K HN 0.324 nan 8.250 nan 0.000 0.486 125 E N 0.478 120.622 120.200 -0.093 0.000 2.175 125 E HA 0.117 4.455 4.350 -0.019 0.000 0.195 125 E C 0.496 177.127 176.600 0.052 0.000 0.934 125 E CA 0.396 56.715 56.400 -0.135 0.000 0.870 125 E CB 0.434 29.809 29.700 -0.542 0.000 0.838 125 E HN 0.136 nan 8.360 nan 0.000 0.474 126 L N 2.283 123.581 121.223 0.125 0.000 2.265 126 L HA 0.392 4.720 4.340 -0.019 0.000 0.289 126 L C -0.120 176.815 176.870 0.108 0.000 1.033 126 L CA -0.263 54.635 54.840 0.096 0.000 0.814 126 L CB 0.845 42.813 42.059 -0.152 0.000 1.203 126 L HN -0.255 nan 8.230 nan 0.000 0.423 127 K N 2.340 122.856 120.400 0.194 0.000 2.422 127 K HA 0.837 5.146 4.320 -0.019 0.000 0.251 127 K C 0.012 176.761 176.600 0.248 0.000 0.933 127 K CA -0.622 55.772 56.287 0.179 0.000 0.798 127 K CB 2.625 35.199 32.500 0.124 0.000 1.238 127 K HN 0.726 nan 8.250 nan 0.000 0.428 128 G N 1.443 110.360 108.800 0.195 0.000 2.582 128 G HA2 -0.175 3.773 3.960 -0.019 0.000 0.222 128 G HA3 -0.175 3.773 3.960 -0.019 0.000 0.222 128 G C -0.744 174.275 174.900 0.199 0.000 1.311 128 G CA -1.058 44.129 45.100 0.146 0.000 0.915 128 G HN 0.496 nan 8.290 nan 0.000 0.528 129 I N 0.811 121.415 120.570 0.056 0.000 2.416 129 I HA 0.456 4.614 4.170 -0.019 0.000 0.288 129 I C -0.096 175.956 176.117 -0.109 0.000 1.051 129 I CA -0.160 61.162 61.300 0.037 0.000 1.375 129 I CB 0.534 38.529 38.000 -0.008 0.000 1.407 129 I HN 0.425 nan 8.210 nan 0.000 0.516 130 Y N 4.491 124.710 120.300 -0.135 0.000 2.485 130 Y HA 0.637 5.177 4.550 -0.016 0.000 0.345 130 Y C -0.228 175.509 175.900 -0.271 0.000 0.998 130 Y CA -0.923 57.044 58.100 -0.222 0.000 1.059 130 Y CB 2.241 40.602 38.460 -0.166 0.000 1.234 130 Y HN 0.146 nan 8.280 nan 0.000 0.461 131 V N 4.268 123.955 119.914 -0.379 0.000 2.656 131 V HA 0.454 4.563 4.120 -0.019 0.000 0.307 131 V C -0.812 175.082 176.094 -0.334 0.000 1.051 131 V CA -0.939 61.082 62.300 -0.466 0.000 0.893 131 V CB 1.944 33.262 31.823 -0.843 0.000 0.999 131 V HN 0.542 nan 8.190 nan 0.000 0.426 132 L N 5.658 126.796 121.223 -0.143 0.000 2.325 132 L HA 0.641 4.970 4.340 -0.019 0.000 0.281 132 L C -0.861 176.219 176.870 0.351 0.000 1.004 132 L CA -0.242 54.608 54.840 0.017 0.000 0.823 132 L CB 1.711 43.545 42.059 -0.375 0.000 1.236 132 L HN 0.492 nan 8.230 nan 0.000 0.415 133 I N 3.505 124.296 120.570 0.368 0.000 2.418 133 I HA 0.396 4.554 4.170 -0.019 0.000 0.287 133 I C -0.086 176.008 176.117 -0.040 0.000 1.008 133 I CA -0.612 60.807 61.300 0.199 0.000 1.104 133 I CB 2.023 40.123 38.000 0.166 0.000 1.264 133 I HN 0.573 nan 8.210 nan 0.000 0.438 134 R N 4.108 124.248 120.500 -0.601 0.000 2.248 134 R HA 0.190 4.519 4.340 -0.019 0.000 0.328 134 R C 0.148 176.204 176.300 -0.407 0.000 1.067 134 R CA -0.101 55.394 56.100 -1.009 0.000 0.924 134 R CB 0.941 30.256 30.300 -1.643 0.000 1.013 134 R HN 0.674 nan 8.270 nan 0.000 0.454 135 T N 2.779 117.196 114.554 -0.229 0.000 2.946 135 T HA -0.000 4.338 4.350 -0.019 0.000 0.311 135 T C 1.011 175.668 174.700 -0.073 0.000 1.063 135 T CA 0.330 62.386 62.100 -0.074 0.000 1.139 135 T CB 0.544 69.426 68.868 0.023 0.000 0.994 135 T HN 0.640 nan 8.240 nan 0.000 0.547 136 K N 2.801 123.195 120.400 -0.010 0.000 2.459 136 K HA 0.021 4.329 4.320 -0.019 0.000 0.193 136 K C 0.146 176.778 176.600 0.054 0.000 1.030 136 K CA 0.115 56.402 56.287 0.001 0.000 1.026 136 K CB 0.160 32.669 32.500 0.014 0.000 0.809 136 K HN 0.639 nan 8.250 nan 0.000 0.504 137 Y N 1.470 121.745 120.300 -0.041 0.000 2.310 137 Y HA 0.351 4.889 4.550 -0.020 0.000 0.326 137 Y C 0.676 176.565 175.900 -0.019 0.000 1.151 137 Y CA 0.639 58.724 58.100 -0.025 0.000 1.195 137 Y CB 0.851 39.301 38.460 -0.017 0.000 1.210 137 Y HN 0.366 nan 8.280 nan 0.000 0.483 141 E N -0.017 120.181 120.200 -0.003 0.000 2.414 141 E HA 0.481 4.819 4.350 -0.019 0.000 0.263 141 E C 0.076 176.693 176.600 0.029 0.000 1.000 141 E CA 0.263 56.676 56.400 0.022 0.000 0.914 141 E CB 0.220 29.948 29.700 0.046 0.000 0.948 141 E HN 0.603 nan 8.360 nan 0.000 0.444 142 K N 1.326 121.741 120.400 0.026 0.000 2.185 142 K HA 0.550 4.858 4.320 -0.019 0.000 0.269 142 K C 0.602 177.233 176.600 0.052 0.000 0.987 142 K CA -0.297 55.991 56.287 0.002 0.000 0.865 142 K CB 2.037 34.492 32.500 -0.075 0.000 1.090 142 K HN 0.666 nan 8.250 nan 0.000 0.450 143 G N 1.538 110.400 108.800 0.104 0.000 2.616 143 G HA2 0.240 4.188 3.960 -0.019 0.000 0.268 143 G HA3 0.240 4.188 3.960 -0.019 0.000 0.268 143 G C -1.261 173.747 174.900 0.179 0.000 1.213 143 G CA -0.535 44.715 45.100 0.249 0.000 0.926 143 G HN 0.481 nan 8.290 nan 0.000 0.523 144 W N -0.825 120.573 121.300 0.164 0.000 2.632 144 W HA 0.509 5.160 4.660 -0.016 0.000 0.328 144 W C -0.421 176.161 176.519 0.104 0.000 1.044 144 W CA -0.803 56.614 57.345 0.120 0.000 1.225 144 W CB 1.726 31.226 29.460 0.066 0.000 1.396 144 W HN 0.320 nan 8.180 nan 0.000 0.499 145 L N 4.470 125.886 121.223 0.321 0.000 2.313 145 L HA 0.417 4.745 4.340 -0.019 0.000 0.282 145 L C -0.965 176.142 176.870 0.395 0.000 1.092 145 L CA -0.098 54.932 54.840 0.318 0.000 0.831 145 L CB -0.253 41.978 42.059 0.287 0.000 1.159 145 L HN 0.281 nan 8.230 nan 0.000 0.442 146 F N 7.740 127.774 119.950 0.140 0.000 2.449 146 F HA 0.699 5.212 4.527 -0.022 0.000 0.342 146 F C -1.050 174.804 175.800 0.090 0.000 1.127 146 F CA -1.602 56.371 58.000 -0.045 0.000 0.975 146 F CB 0.980 39.868 39.000 -0.186 0.000 1.146 146 F HN 0.401 nan 8.300 nan 0.000 0.444 147 F N 3.227 123.012 119.950 -0.275 0.000 2.713 147 F HA 0.491 5.007 4.527 -0.018 0.000 0.311 147 F C -1.566 173.929 175.800 -0.508 0.000 1.141 147 F CA -1.391 56.349 58.000 -0.434 0.000 0.939 147 F CB 1.252 40.109 39.000 -0.239 0.000 1.325 147 F HN 0.397 nan 8.300 nan 0.000 0.453 148 K N 2.412 122.518 120.400 -0.490 0.000 2.234 148 K HA 0.307 4.615 4.320 -0.019 0.000 0.282 148 K C -0.529 175.900 176.600 -0.284 0.000 1.039 148 K CA -0.598 55.160 56.287 -0.881 0.000 0.928 148 K CB 1.040 32.935 32.500 -1.008 0.000 1.039 148 K HN 0.786 nan 8.250 nan 0.000 0.470 149 K N 2.436 122.670 120.400 -0.278 0.000 2.448 149 K HA -0.005 4.303 4.320 -0.019 0.000 0.278 149 K C 0.893 177.459 176.600 -0.057 0.000 1.009 149 K CA 0.186 56.447 56.287 -0.043 0.000 0.995 149 K CB 0.855 33.321 32.500 -0.057 0.000 0.917 149 K HN 0.794 nan 8.250 nan 0.000 0.481 150 A N 3.358 126.174 122.820 -0.007 0.000 1.978 150 A HA -0.120 4.188 4.320 -0.019 0.000 0.220 150 A C 0.599 178.163 177.584 -0.033 0.000 1.170 150 A CA 1.196 53.214 52.037 -0.033 0.000 0.636 150 A CB -0.422 18.561 19.000 -0.029 0.000 0.810 150 A HN 0.890 nan 8.150 nan 0.000 0.448 151 S N 0.000 115.687 115.700 -0.022 0.000 2.498 151 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 151 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 151 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517