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 1gnh_1_C DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 T N 0.158 114.721 114.554 0.014 0.000 2.841 2 T HA 0.259 4.610 4.350 0.001 0.000 0.283 2 T C -0.465 174.185 174.700 -0.083 0.000 1.000 2 T CA -0.579 61.519 62.100 -0.004 0.000 0.977 2 T CB 1.841 70.764 68.868 0.092 0.000 0.979 2 T HN -0.008 nan 8.240 nan 0.000 0.446 3 D N 3.270 123.613 120.400 -0.095 0.000 2.402 3 D HA 0.124 4.765 4.640 0.001 0.000 0.235 3 D C 0.677 176.844 176.300 -0.221 0.000 1.226 3 D CA -0.439 53.481 54.000 -0.133 0.000 0.918 3 D CB 0.543 41.297 40.800 -0.077 0.000 1.043 3 D HN 0.263 nan 8.370 nan 0.000 0.506 4 M N 1.411 120.740 119.600 -0.452 0.000 2.633 4 M HA 0.023 4.504 4.480 0.001 0.000 0.226 4 M C 0.471 176.581 176.300 -0.316 0.000 1.137 4 M CA 0.093 54.971 55.300 -0.704 0.000 1.020 4 M CB -1.089 30.442 32.600 -1.781 0.000 1.675 4 M HN 0.090 nan 8.290 nan 0.000 0.500 5 S N 1.008 116.652 115.700 -0.095 0.000 2.546 5 S HA 0.074 4.544 4.470 0.001 0.000 0.290 5 S C 1.093 175.739 174.600 0.075 0.000 1.290 5 S CA 0.177 58.435 58.200 0.097 0.000 1.069 5 S CB 0.363 63.590 63.200 0.044 0.000 0.846 5 S HN 0.453 nan 8.310 nan 0.000 0.495 6 R N 0.237 120.813 120.500 0.127 0.000 3.994 6 R HA -0.151 4.190 4.340 0.001 0.000 0.403 6 R C -0.699 175.589 176.300 -0.020 0.000 1.126 6 R CA 1.430 57.545 56.100 0.026 0.000 1.143 6 R CB -1.672 28.618 30.300 -0.017 0.000 1.695 6 R HN 0.645 nan 8.270 nan 0.000 0.555 7 K N -0.873 119.565 120.400 0.063 0.000 2.295 7 K HA 0.868 5.188 4.320 0.001 0.000 0.239 7 K C -0.902 175.748 176.600 0.085 0.000 0.991 7 K CA -0.332 55.945 56.287 -0.016 0.000 0.845 7 K CB 2.163 34.597 32.500 -0.109 0.000 1.197 7 K HN 0.113 nan 8.250 nan 0.000 0.441 8 A N 1.140 123.930 122.820 -0.049 0.000 2.549 8 A HA 0.657 4.978 4.320 0.001 0.000 0.297 8 A C -1.671 175.891 177.584 -0.037 0.000 1.061 8 A CA -0.726 51.332 52.037 0.034 0.000 0.690 8 A CB 0.571 19.524 19.000 -0.078 0.000 1.287 8 A HN 0.479 nan 8.150 nan 0.000 0.402 9 F N 0.794 120.850 119.950 0.177 0.000 2.396 9 F HA 0.505 5.033 4.527 0.001 0.000 0.343 9 F C 0.588 176.302 175.800 -0.143 0.000 1.104 9 F CA -0.318 57.650 58.000 -0.053 0.000 1.161 9 F CB 1.890 40.835 39.000 -0.092 0.000 1.146 9 F HN 0.372 nan 8.300 nan 0.000 0.522 10 V N 5.514 125.393 119.914 -0.058 0.000 2.443 10 V HA 0.515 4.636 4.120 0.001 0.000 0.293 10 V C -1.361 174.639 176.094 -0.157 0.000 1.021 10 V CA -0.735 61.543 62.300 -0.037 0.000 0.848 10 V CB 0.787 32.655 31.823 0.075 0.000 0.998 10 V HN 0.518 nan 8.190 nan 0.000 0.424 11 F N 8.055 128.109 119.950 0.174 0.000 2.309 11 F HA 0.503 5.030 4.527 0.001 0.000 0.366 11 F C -1.554 174.311 175.800 0.108 0.000 1.104 11 F CA -2.200 55.871 58.000 0.120 0.000 1.179 11 F CB 1.229 40.268 39.000 0.065 0.000 1.437 11 F HN 0.399 nan 8.300 nan 0.000 0.528 12 P HA -0.120 nan 4.420 nan 0.000 0.218 12 P C -0.473 176.909 177.300 0.136 0.000 1.149 12 P CA 1.324 64.528 63.100 0.174 0.000 0.817 12 P CB 0.189 32.000 31.700 0.186 0.000 0.785 13 K N -1.120 119.374 120.400 0.156 0.000 2.482 13 K HA 0.385 4.706 4.320 0.001 0.000 0.257 13 K C -0.741 175.917 176.600 0.098 0.000 0.969 13 K CA -1.033 55.318 56.287 0.107 0.000 0.842 13 K CB 1.615 34.170 32.500 0.093 0.000 1.359 13 K HN -0.269 nan 8.250 nan 0.000 0.441 14 E N 1.736 121.977 120.200 0.067 0.000 2.493 14 E HA 0.011 4.361 4.350 0.001 0.000 0.255 14 E C -0.811 175.825 176.600 0.059 0.000 0.999 14 E CA 0.128 56.560 56.400 0.053 0.000 0.934 14 E CB 0.455 30.183 29.700 0.047 0.000 0.940 14 E HN 0.635 nan 8.360 nan 0.000 0.473 15 S N 2.786 118.517 115.700 0.052 0.000 2.704 15 S HA 0.324 4.794 4.470 0.001 0.000 0.296 15 S C -0.060 174.577 174.600 0.061 0.000 1.138 15 S CA -0.876 57.361 58.200 0.061 0.000 0.875 15 S CB 1.746 64.991 63.200 0.075 0.000 1.151 15 S HN 0.529 nan 8.310 nan 0.000 0.500 16 D N -0.650 119.803 120.400 0.089 0.000 2.489 16 D HA 0.154 4.795 4.640 0.001 0.000 0.231 16 D C 1.517 177.934 176.300 0.195 0.000 1.114 16 D CA 1.100 55.176 54.000 0.126 0.000 0.842 16 D CB 0.504 41.370 40.800 0.111 0.000 1.133 16 D HN 0.698 nan 8.370 nan 0.000 0.506 17 T N -3.005 111.648 114.554 0.164 0.000 2.969 17 T HA 0.261 4.612 4.350 0.001 0.000 0.250 17 T C 0.800 175.615 174.700 0.192 0.000 1.021 17 T CA -0.260 61.969 62.100 0.215 0.000 1.003 17 T CB 0.144 69.095 68.868 0.138 0.000 1.040 17 T HN -0.183 nan 8.240 nan 0.000 0.492 18 S N 2.408 118.175 115.700 0.111 0.000 2.523 18 S HA 0.619 5.089 4.470 0.001 0.000 0.275 18 S C -0.842 173.828 174.600 0.117 0.000 1.281 18 S CA -0.738 57.516 58.200 0.090 0.000 1.050 18 S CB -0.057 63.249 63.200 0.177 0.000 0.937 18 S HN 0.713 nan 8.310 nan 0.000 0.492 19 Y N -1.056 119.252 120.300 0.014 0.000 2.732 19 Y HA 0.635 5.185 4.550 0.001 0.000 0.342 19 Y C -1.992 173.913 175.900 0.007 0.000 1.203 19 Y CA -1.428 56.633 58.100 -0.064 0.000 1.092 19 Y CB 0.522 38.756 38.460 -0.377 0.000 1.345 19 Y HN 0.275 nan 8.280 nan 0.000 0.458 20 V N 2.100 122.109 119.914 0.158 0.000 2.531 20 V HA 0.571 4.691 4.120 0.001 0.000 0.301 20 V C -0.522 175.654 176.094 0.136 0.000 1.034 20 V CA -0.568 61.710 62.300 -0.037 0.000 0.865 20 V CB 1.597 33.173 31.823 -0.412 0.000 0.995 20 V HN 0.848 nan 8.190 nan 0.000 0.424 21 S N 4.896 120.697 115.700 0.168 0.000 2.480 21 S HA 0.707 5.177 4.470 0.001 0.000 0.286 21 S C -0.808 173.888 174.600 0.159 0.000 1.180 21 S CA -0.451 57.852 58.200 0.172 0.000 1.075 21 S CB 0.588 63.904 63.200 0.194 0.000 0.996 21 S HN 0.453 nan 8.310 nan 0.000 0.487 22 L N 5.623 126.931 121.223 0.140 0.000 2.296 22 L HA 0.538 4.878 4.340 0.001 0.000 0.286 22 L C -0.155 176.791 176.870 0.128 0.000 1.023 22 L CA -0.187 54.768 54.840 0.193 0.000 0.812 22 L CB 1.554 43.762 42.059 0.249 0.000 1.223 22 L HN 0.549 nan 8.230 nan 0.000 0.421 23 K N 3.650 124.132 120.400 0.137 0.000 2.281 23 K HA 0.692 5.013 4.320 0.001 0.000 0.272 23 K C -0.593 176.075 176.600 0.113 0.000 1.048 23 K CA -0.274 56.071 56.287 0.096 0.000 0.898 23 K CB 1.613 34.159 32.500 0.077 0.000 1.128 23 K HN 0.592 nan 8.250 nan 0.000 0.460 24 A N 4.618 127.503 122.820 0.109 0.000 2.304 24 A HA 0.485 4.806 4.320 0.001 0.000 0.323 24 A C -2.014 175.635 177.584 0.109 0.000 1.195 24 A CA -1.346 50.769 52.037 0.129 0.000 0.826 24 A CB 0.486 19.591 19.000 0.175 0.000 1.184 24 A HN 0.438 nan 8.150 nan 0.000 0.496 25 P HA 0.258 nan 4.420 nan 0.000 0.219 25 P C -0.942 176.419 177.300 0.101 0.000 1.832 25 P CA -0.172 62.982 63.100 0.089 0.000 1.014 25 P CB -0.049 31.697 31.700 0.077 0.000 1.939 26 L N 2.515 123.807 121.223 0.115 0.000 2.326 26 L HA 0.275 4.615 4.340 0.001 0.000 0.278 26 L C 1.590 178.526 176.870 0.110 0.000 1.092 26 L CA 0.637 55.555 54.840 0.131 0.000 0.810 26 L CB 1.247 43.408 42.059 0.171 0.000 1.153 26 L HN 0.228 nan 8.230 nan 0.000 0.439 27 T N -0.376 114.242 114.554 0.107 0.000 3.098 27 T HA 0.278 4.628 4.350 0.001 0.000 0.246 27 T C 0.693 175.448 174.700 0.092 0.000 0.983 27 T CA -0.300 61.853 62.100 0.088 0.000 1.094 27 T CB 0.200 69.114 68.868 0.076 0.000 1.035 27 T HN 0.193 nan 8.240 nan 0.000 0.456 28 K N 3.314 123.777 120.400 0.105 0.000 2.143 28 K HA 0.459 4.779 4.320 0.001 0.000 0.272 28 K C -2.610 174.069 176.600 0.131 0.000 1.001 28 K CA -2.389 53.962 56.287 0.108 0.000 0.915 28 K CB 1.127 33.693 32.500 0.109 0.000 1.047 28 K HN 0.293 nan 8.250 nan 0.000 0.458 29 P HA 0.126 nan 4.420 nan 0.000 0.275 29 P C -0.476 176.934 177.300 0.183 0.000 1.228 29 P CA -0.619 62.569 63.100 0.146 0.000 0.786 29 P CB 0.583 32.348 31.700 0.107 0.000 0.927 30 L N 3.755 125.116 121.223 0.230 0.000 2.367 30 L HA 0.161 4.502 4.340 0.001 0.000 0.275 30 L C 1.558 178.675 176.870 0.411 0.000 1.129 30 L CA 0.637 55.665 54.840 0.314 0.000 0.839 30 L CB -0.158 42.101 42.059 0.333 0.000 1.133 30 L HN 0.391 nan 8.230 nan 0.000 0.453 31 K N 1.928 122.534 120.400 0.344 0.000 2.374 31 K HA 0.534 4.854 4.320 0.001 0.000 0.202 31 K C -0.046 176.598 176.600 0.074 0.000 1.040 31 K CA 0.152 56.582 56.287 0.237 0.000 1.085 31 K CB 1.173 33.745 32.500 0.119 0.000 0.873 31 K HN 0.701 nan 8.250 nan 0.000 0.539 32 A N 0.675 123.673 122.820 0.296 0.000 2.522 32 A HA 0.649 4.970 4.320 0.001 0.000 0.291 32 A C -1.686 176.198 177.584 0.500 0.000 1.039 32 A CA -0.931 51.218 52.037 0.187 0.000 0.643 32 A CB 0.649 19.653 19.000 0.007 0.000 1.310 32 A HN 0.130 nan 8.150 nan 0.000 0.436 33 F N -2.421 117.684 119.950 0.257 0.000 2.829 33 F HA 0.781 5.309 4.527 0.001 0.000 0.319 33 F C -0.914 174.954 175.800 0.113 0.000 1.153 33 F CA -0.451 57.666 58.000 0.196 0.000 0.912 33 F CB 1.042 40.177 39.000 0.226 0.000 1.292 33 F HN 0.632 nan 8.300 nan 0.000 0.447 34 T N 2.053 116.772 114.554 0.275 0.000 2.991 34 T HA 0.611 4.962 4.350 0.001 0.000 0.303 34 T C -1.713 173.163 174.700 0.292 0.000 1.015 34 T CA -0.714 61.431 62.100 0.074 0.000 1.007 34 T CB 1.574 70.287 68.868 -0.259 0.000 1.034 34 T HN 1.298 nan 8.240 nan 0.000 0.446 35 V N 2.746 122.746 119.914 0.143 0.000 2.577 35 V HA 0.769 4.890 4.120 0.001 0.000 0.303 35 V C -0.973 175.034 176.094 -0.145 0.000 1.042 35 V CA -0.419 61.889 62.300 0.013 0.000 0.872 35 V CB 0.628 32.316 31.823 -0.224 0.000 0.998 35 V HN 1.094 nan 8.190 nan 0.000 0.423 36 c N 6.857 125.405 118.600 -0.087 0.000 2.561 36 c HA 0.991 5.562 4.570 0.001 0.000 0.319 36 c C -0.358 173.571 174.090 -0.268 0.000 1.198 36 c CA -0.685 55.493 56.329 -0.250 0.000 1.665 36 c CB 0.771 43.206 42.510 -0.125 0.000 2.258 36 c HN 1.200 nan 8.230 nan 0.000 0.493 37 L N -0.029 120.950 121.223 -0.406 0.000 2.838 37 L HA 0.644 4.985 4.340 0.001 0.000 0.266 37 L C -1.163 175.525 176.870 -0.302 0.000 1.040 37 L CA -0.542 54.140 54.840 -0.263 0.000 0.906 37 L CB 1.219 43.190 42.059 -0.147 0.000 1.501 37 L HN 0.710 nan 8.230 nan 0.000 0.407 38 H N 0.198 119.095 119.070 -0.288 0.000 2.529 38 H HA 0.829 5.386 4.556 0.001 0.000 0.348 38 H C -1.471 173.593 175.328 -0.441 0.000 1.079 38 H CA -0.247 55.469 56.048 -0.553 0.000 1.198 38 H CB 1.726 30.820 29.762 -1.112 0.000 1.521 38 H HN 0.694 nan 8.280 nan 0.000 0.514 39 F N 2.176 121.941 119.950 -0.309 0.000 2.626 39 F HA 0.538 5.066 4.527 0.001 0.000 0.311 39 F C -2.294 173.562 175.800 0.093 0.000 1.088 39 F CA -1.174 56.791 58.000 -0.058 0.000 0.949 39 F CB 1.473 40.511 39.000 0.062 0.000 1.322 39 F HN 0.415 nan 8.300 nan 0.000 0.461 40 Y N 1.702 122.107 120.300 0.175 0.000 2.287 40 Y HA 0.587 5.138 4.550 0.001 0.000 0.325 40 Y C -1.249 174.738 175.900 0.144 0.000 1.139 40 Y CA -1.012 57.143 58.100 0.092 0.000 1.167 40 Y CB 1.196 39.833 38.460 0.296 0.000 1.158 40 Y HN 1.090 nan 8.280 nan 0.000 0.434 41 T N 3.111 117.711 114.554 0.076 0.000 2.865 41 T HA 0.382 4.732 4.350 0.001 0.000 0.294 41 T C -0.185 174.418 174.700 -0.161 0.000 1.119 41 T CA -0.366 61.642 62.100 -0.153 0.000 1.007 41 T CB 1.950 70.661 68.868 -0.262 0.000 1.225 41 T HN 0.729 nan 8.240 nan 0.000 0.515 42 E N 0.924 121.022 120.200 -0.171 0.000 2.526 42 E HA 0.196 4.547 4.350 0.001 0.000 0.208 42 E C 1.138 177.710 176.600 -0.047 0.000 0.997 42 E CA -0.032 56.312 56.400 -0.093 0.000 0.961 42 E CB 0.234 29.881 29.700 -0.088 0.000 1.030 42 E HN 0.363 nan 8.360 nan 0.000 0.483 43 L N 0.462 121.640 121.223 -0.075 0.000 2.141 43 L HA -0.083 4.258 4.340 0.001 0.000 0.209 43 L C 2.049 179.034 176.870 0.192 0.000 1.094 43 L CA 1.318 56.188 54.840 0.050 0.000 0.763 43 L CB -0.799 41.282 42.059 0.037 0.000 0.908 43 L HN 0.059 nan 8.230 nan 0.000 0.437 44 S N -0.401 115.387 115.700 0.146 0.000 2.422 44 S HA -0.292 4.178 4.470 0.001 0.000 0.241 44 S C 1.953 176.726 174.600 0.288 0.000 1.076 44 S CA 1.919 60.138 58.200 0.033 0.000 1.066 44 S CB -0.490 62.474 63.200 -0.393 0.000 0.890 44 S HN 0.538 nan 8.310 nan 0.000 0.465 45 S N -0.085 115.717 115.700 0.170 0.000 2.528 45 S HA 0.043 4.513 4.470 0.001 0.000 0.219 45 S C 1.944 176.635 174.600 0.150 0.000 0.985 45 S CA 0.942 59.238 58.200 0.161 0.000 0.914 45 S CB 0.081 63.341 63.200 0.099 0.000 0.776 45 S HN 0.873 nan 8.310 nan 0.000 0.526 46 T N 0.275 114.925 114.554 0.160 0.000 3.125 46 T HA 0.267 4.618 4.350 0.001 0.000 0.252 46 T C 0.538 175.325 174.700 0.145 0.000 0.981 46 T CA -0.475 61.702 62.100 0.129 0.000 1.069 46 T CB 0.209 69.135 68.868 0.096 0.000 1.091 46 T HN 0.454 nan 8.240 nan 0.000 0.460 47 R N 0.146 120.761 120.500 0.191 0.000 2.885 47 R HA 0.778 5.119 4.340 0.001 0.000 0.260 47 R C 0.001 176.441 176.300 0.234 0.000 1.107 47 R CA -0.910 55.300 56.100 0.184 0.000 0.978 47 R CB 0.793 31.186 30.300 0.155 0.000 1.227 47 R HN 0.182 nan 8.270 nan 0.000 0.473 48 G N -0.316 108.575 108.800 0.152 0.000 2.502 48 G HA2 0.578 4.538 3.960 0.001 0.000 0.305 48 G HA3 0.578 4.538 3.960 0.001 0.000 0.305 48 G C -1.402 173.401 174.900 -0.162 0.000 1.190 48 G CA -0.639 44.435 45.100 -0.043 0.000 0.933 48 G HN 0.654 nan 8.290 nan 0.000 0.503 49 Y N -2.185 117.664 120.300 -0.752 0.000 2.641 49 Y HA 0.689 5.239 4.550 0.001 0.000 0.333 49 Y C -0.411 174.920 175.900 -0.948 0.000 1.174 49 Y CA -1.631 56.113 58.100 -0.594 0.000 1.057 49 Y CB 1.044 39.351 38.460 -0.256 0.000 1.322 49 Y HN 0.592 nan 8.280 nan 0.000 0.457 50 S N 1.558 117.201 115.700 -0.095 0.000 2.475 50 S HA 0.544 5.015 4.470 0.001 0.000 0.281 50 S C 0.255 174.906 174.600 0.086 0.000 1.198 50 S CA -0.537 57.721 58.200 0.095 0.000 1.063 50 S CB 0.139 63.468 63.200 0.215 0.000 0.972 50 S HN 0.727 nan 8.310 nan 0.000 0.486 51 I N 3.219 123.862 120.570 0.121 0.000 2.685 51 I HA 0.305 4.475 4.170 0.001 0.000 0.251 51 I C -0.068 176.190 176.117 0.234 0.000 1.102 51 I CA 0.339 61.691 61.300 0.087 0.000 1.442 51 I CB 0.184 38.174 38.000 -0.016 0.000 1.194 51 I HN 0.560 nan 8.210 nan 0.000 0.448 52 F N 0.630 120.645 119.950 0.108 0.000 2.562 52 F HA 0.485 5.012 4.527 0.001 0.000 0.319 52 F C -0.416 175.465 175.800 0.136 0.000 1.154 52 F CA -0.723 57.353 58.000 0.126 0.000 0.931 52 F CB 1.763 40.854 39.000 0.152 0.000 1.198 52 F HN -0.362 nan 8.300 nan 0.000 0.444 53 S N 6.223 121.731 115.700 -0.319 0.000 2.669 53 S HA 0.362 4.832 4.470 0.001 0.000 0.315 53 S C -1.732 172.660 174.600 -0.348 0.000 1.106 53 S CA -0.294 57.771 58.200 -0.224 0.000 1.107 53 S CB 0.130 63.259 63.200 -0.118 0.000 0.990 53 S HN 0.584 nan 8.310 nan 0.000 0.471 54 Y N 4.644 124.716 120.300 -0.379 0.000 2.417 54 Y HA 0.651 5.201 4.550 0.001 0.000 0.336 54 Y C -0.138 175.658 175.900 -0.172 0.000 0.961 54 Y CA -0.441 57.478 58.100 -0.303 0.000 1.215 54 Y CB 0.609 38.943 38.460 -0.210 0.000 1.120 54 Y HN 0.738 nan 8.280 nan 0.000 0.499 55 A N 4.253 126.900 122.820 -0.287 0.000 2.355 55 A HA 0.849 5.169 4.320 0.001 0.000 0.324 55 A C -0.557 176.961 177.584 -0.110 0.000 1.117 55 A CA -0.568 51.375 52.037 -0.156 0.000 0.785 55 A CB 1.105 20.012 19.000 -0.156 0.000 1.254 55 A HN 0.642 nan 8.150 nan 0.000 0.453 56 T N 0.537 115.156 114.554 0.109 0.000 2.940 56 T HA 0.351 4.702 4.350 0.001 0.000 0.288 56 T C 1.046 175.924 174.700 0.296 0.000 1.045 56 T CA -0.732 61.515 62.100 0.244 0.000 1.018 56 T CB 1.686 70.642 68.868 0.145 0.000 1.151 56 T HN 0.622 nan 8.240 nan 0.000 0.529 57 K N 0.149 120.601 120.400 0.087 0.000 2.057 57 K HA -0.011 4.309 4.320 0.001 0.000 0.207 57 K C 2.386 178.975 176.600 -0.018 0.000 1.049 57 K CA 0.911 57.134 56.287 -0.108 0.000 0.931 57 K CB 0.043 32.331 32.500 -0.354 0.000 0.714 57 K HN 0.209 nan 8.250 nan 0.000 0.440 58 R N 0.728 121.229 120.500 0.002 0.000 2.093 58 R HA 0.002 4.343 4.340 0.001 0.000 0.224 58 R C 0.508 176.831 176.300 0.038 0.000 1.101 58 R CA 0.938 57.047 56.100 0.015 0.000 0.979 58 R CB 0.084 30.398 30.300 0.023 0.000 0.877 58 R HN 0.112 nan 8.270 nan 0.000 0.441 59 Q N 0.932 120.771 119.800 0.064 0.000 2.303 59 Q HA 0.085 4.425 4.340 0.001 0.000 0.267 59 Q C -0.106 175.925 176.000 0.052 0.000 1.011 59 Q CA -0.371 55.466 55.803 0.056 0.000 0.740 59 Q CB 1.510 30.299 28.738 0.086 0.000 1.250 59 Q HN 0.130 nan 8.270 nan 0.000 0.458 60 D N 2.441 122.854 120.400 0.022 0.000 2.219 60 D HA -0.108 4.532 4.640 0.001 0.000 0.205 60 D C -0.438 175.852 176.300 -0.017 0.000 0.970 60 D CA 0.622 54.625 54.000 0.006 0.000 0.851 60 D CB 0.280 41.072 40.800 -0.014 0.000 0.943 60 D HN 0.361 nan 8.370 nan 0.000 0.488 61 N N 0.795 119.478 118.700 -0.028 0.000 2.914 61 N HA 0.071 4.812 4.740 0.001 0.000 0.304 61 N C 0.534 176.011 175.510 -0.055 0.000 1.727 61 N CA -0.196 52.823 53.050 -0.051 0.000 0.986 61 N CB 1.368 39.799 38.487 -0.093 0.000 1.297 61 N HN 0.118 nan 8.380 nan 0.000 0.490 62 E N 0.779 120.993 120.200 0.022 0.000 2.051 62 E HA -0.037 4.314 4.350 0.001 0.000 0.192 62 E C 0.151 176.703 176.600 -0.081 0.000 0.991 62 E CA 1.056 57.487 56.400 0.053 0.000 0.799 62 E CB 0.212 30.073 29.700 0.268 0.000 0.748 62 E HN 0.527 nan 8.360 nan 0.000 0.449 63 I N -0.557 119.989 120.570 -0.041 0.000 2.627 63 I HA 0.431 4.601 4.170 0.001 0.000 0.288 63 I C -2.172 173.963 176.117 0.030 0.000 1.202 63 I CA -0.981 60.241 61.300 -0.130 0.000 1.050 63 I CB 1.758 39.566 38.000 -0.320 0.000 1.264 63 I HN -0.014 nan 8.210 nan 0.000 0.429 64 L N 7.839 129.060 121.223 -0.003 0.000 2.464 64 L HA 0.723 5.063 4.340 0.001 0.000 0.266 64 L C -1.836 175.185 176.870 0.251 0.000 0.965 64 L CA -0.292 54.626 54.840 0.130 0.000 0.833 64 L CB 1.823 43.906 42.059 0.039 0.000 1.296 64 L HN 0.636 nan 8.230 nan 0.000 0.405 65 I N 5.054 125.882 120.570 0.431 0.000 2.339 65 I HA 0.459 4.630 4.170 0.001 0.000 0.290 65 I C -1.114 175.280 176.117 0.462 0.000 0.994 65 I CA -0.342 61.275 61.300 0.528 0.000 1.191 65 I CB 1.488 39.812 38.000 0.541 0.000 1.343 65 I HN 0.521 nan 8.210 nan 0.000 0.458 66 F N 6.546 126.641 119.950 0.242 0.000 2.613 66 F HA 0.457 4.985 4.527 0.001 0.000 0.310 66 F C -1.548 174.297 175.800 0.075 0.000 1.085 66 F CA -0.731 57.334 58.000 0.109 0.000 0.945 66 F CB 2.422 41.433 39.000 0.019 0.000 1.298 66 F HN 0.449 nan 8.300 nan 0.000 0.455 67 W N 5.978 126.819 121.300 -0.765 0.000 2.294 67 W HA 0.484 5.144 4.660 0.001 0.000 0.314 67 W C -1.215 174.954 176.519 -0.584 0.000 1.044 67 W CA -0.858 56.057 57.345 -0.717 0.000 1.284 67 W CB 1.589 30.323 29.460 -1.211 0.000 1.231 67 W HN 0.635 nan 8.180 nan 0.000 0.419 68 S N 5.884 121.194 115.700 -0.650 0.000 2.410 68 S HA 0.161 4.632 4.470 0.001 0.000 0.304 68 S C 0.107 174.280 174.600 -0.710 0.000 1.095 68 S CA -0.650 57.332 58.200 -0.364 0.000 1.089 68 S CB 1.456 64.583 63.200 -0.123 0.000 0.968 68 S HN 0.469 nan 8.310 nan 0.000 0.480 69 K N 2.189 122.354 120.400 -0.392 0.000 2.548 69 K HA -0.139 4.182 4.320 0.001 0.000 0.277 69 K C -0.017 176.461 176.600 -0.203 0.000 1.001 69 K CA 1.209 57.398 56.287 -0.164 0.000 1.102 69 K CB -0.248 32.272 32.500 0.033 0.000 0.848 69 K HN 0.875 nan 8.250 nan 0.000 0.487 70 D N 1.719 122.045 120.400 -0.122 0.000 2.978 70 D HA -0.250 4.391 4.640 0.001 0.000 0.205 70 D C 0.823 177.006 176.300 -0.195 0.000 1.093 70 D CA 1.674 55.615 54.000 -0.099 0.000 1.006 70 D CB -0.814 39.955 40.800 -0.051 0.000 1.116 70 D HN 0.612 nan 8.370 nan 0.000 0.419 71 I N -1.754 118.582 120.570 -0.390 0.000 3.623 71 I HA 0.460 4.630 4.170 0.001 0.000 0.253 71 I C 1.533 177.361 176.117 -0.482 0.000 1.144 71 I CA 0.636 61.719 61.300 -0.360 0.000 1.461 71 I CB 0.532 38.342 38.000 -0.316 0.000 1.575 71 I HN 0.194 nan 8.210 nan 0.000 0.445 72 G N -0.415 107.856 108.800 -0.882 0.000 2.373 72 G HA2 0.077 4.038 3.960 0.001 0.000 0.250 72 G HA3 0.077 4.038 3.960 0.001 0.000 0.250 72 G C -1.826 172.599 174.900 -0.791 0.000 1.304 72 G CA -0.831 43.731 45.100 -0.896 0.000 0.948 72 G HN -0.062 nan 8.290 nan 0.000 0.474 73 Y N 0.866 121.097 120.300 -0.115 0.000 2.377 73 Y HA 0.577 5.128 4.550 0.001 0.000 0.330 73 Y C 1.019 176.877 175.900 -0.069 0.000 1.108 73 Y CA 0.483 58.579 58.100 -0.008 0.000 1.308 73 Y CB 1.813 40.198 38.460 -0.125 0.000 1.216 73 Y HN 0.435 nan 8.280 nan 0.000 0.518 74 S N 5.544 121.358 115.700 0.190 0.000 2.532 74 S HA 0.376 4.846 4.470 0.001 0.000 0.318 74 S C -1.270 173.493 174.600 0.273 0.000 1.083 74 S CA -0.585 57.691 58.200 0.127 0.000 1.131 74 S CB -0.401 62.847 63.200 0.080 0.000 0.973 74 S HN 0.445 nan 8.310 nan 0.000 0.468 75 F N 5.418 125.430 119.950 0.104 0.000 2.385 75 F HA 0.581 5.109 4.527 0.001 0.000 0.360 75 F C 0.165 176.023 175.800 0.096 0.000 1.122 75 F CA -0.319 57.810 58.000 0.215 0.000 1.090 75 F CB 1.431 40.665 39.000 0.391 0.000 1.150 75 F HN 0.468 nan 8.300 nan 0.000 0.472 76 T N 6.331 120.575 114.554 -0.515 0.000 2.841 76 T HA 0.620 4.971 4.350 0.001 0.000 0.285 76 T C -1.795 172.517 174.700 -0.647 0.000 0.991 76 T CA -0.645 61.155 62.100 -0.500 0.000 0.966 76 T CB 1.080 69.786 68.868 -0.270 0.000 0.962 76 T HN 0.702 nan 8.240 nan 0.000 0.438 77 V N 4.521 124.060 119.914 -0.625 0.000 2.531 77 V HA 0.751 4.871 4.120 0.001 0.000 0.301 77 V C 0.711 176.441 176.094 -0.607 0.000 1.034 77 V CA 0.721 62.664 62.300 -0.596 0.000 0.865 77 V CB 0.713 32.113 31.823 -0.705 0.000 0.995 77 V HN 1.718 nan 8.190 nan 0.000 0.424 78 G N 4.329 112.802 108.800 -0.544 0.000 2.225 78 G HA2 0.088 4.049 3.960 0.001 0.000 0.264 78 G HA3 0.088 4.049 3.960 0.001 0.000 0.264 78 G C 1.458 176.110 174.900 -0.412 0.000 1.060 78 G CA 0.849 45.537 45.100 -0.687 0.000 0.833 78 G HN 2.634 nan 8.290 nan 0.000 0.498 79 G N -1.932 106.705 108.800 -0.273 0.000 2.245 79 G HA2 -0.130 3.830 3.960 0.001 0.000 0.264 79 G HA3 -0.130 3.830 3.960 0.001 0.000 0.264 79 G C 0.576 175.353 174.900 -0.205 0.000 0.985 79 G CA 0.909 45.891 45.100 -0.197 0.000 0.625 79 G HN 1.848 nan 8.290 nan 0.000 0.536 80 S N 0.830 116.378 115.700 -0.253 0.000 2.438 80 S HA 0.525 4.996 4.470 0.001 0.000 0.293 80 S C 0.065 174.535 174.600 -0.216 0.000 1.141 80 S CA -0.424 57.651 58.200 -0.208 0.000 1.080 80 S CB 1.981 65.067 63.200 -0.190 0.000 0.978 80 S HN 0.526 nan 8.310 nan 0.000 0.479 81 E N 2.741 122.834 120.200 -0.178 0.000 2.283 81 E HA 0.651 5.001 4.350 0.001 0.000 0.267 81 E C -1.024 175.490 176.600 -0.143 0.000 1.045 81 E CA -0.499 55.799 56.400 -0.170 0.000 0.884 81 E CB 0.903 30.505 29.700 -0.163 0.000 1.106 81 E HN 0.584 nan 8.360 nan 0.000 0.408 82 I N 2.645 123.132 120.570 -0.139 0.000 2.841 82 I HA 0.245 4.416 4.170 0.001 0.000 0.298 82 I C -1.915 174.025 176.117 -0.296 0.000 1.304 82 I CA -0.895 60.288 61.300 -0.194 0.000 1.019 82 I CB 1.641 39.560 38.000 -0.136 0.000 1.282 82 I HN 0.441 nan 8.210 nan 0.000 0.432 83 L N 6.074 127.036 121.223 -0.434 0.000 2.346 83 L HA 0.548 4.889 4.340 0.001 0.000 0.274 83 L C -1.292 175.164 176.870 -0.691 0.000 1.007 83 L CA -0.180 54.398 54.840 -0.437 0.000 0.818 83 L CB 1.580 43.480 42.059 -0.264 0.000 1.284 83 L HN 0.292 nan 8.230 nan 0.000 0.424 84 F N 1.604 121.460 119.950 -0.158 0.000 2.443 84 F HA 0.367 4.894 4.527 0.001 0.000 0.369 84 F C 0.438 176.182 175.800 -0.093 0.000 1.090 84 F CA -0.883 57.023 58.000 -0.157 0.000 1.129 84 F CB 0.782 39.573 39.000 -0.349 0.000 1.367 84 F HN 0.399 nan 8.300 nan 0.000 0.465 85 E N 2.147 122.376 120.200 0.048 0.000 2.415 85 E HA 0.270 4.620 4.350 0.001 0.000 0.263 85 E C -0.660 175.981 176.600 0.069 0.000 0.995 85 E CA -0.003 56.396 56.400 -0.003 0.000 0.915 85 E CB 1.665 31.348 29.700 -0.028 0.000 0.951 85 E HN 0.203 nan 8.360 nan 0.000 0.449 86 V N 5.982 125.920 119.914 0.040 0.000 2.439 86 V HA 0.088 4.209 4.120 0.001 0.000 0.277 86 V C -1.227 174.939 176.094 0.121 0.000 1.008 86 V CA -1.036 61.352 62.300 0.146 0.000 0.846 86 V CB 1.311 33.317 31.823 0.304 0.000 1.031 86 V HN 0.672 nan 8.190 nan 0.000 0.441 87 P HA -0.100 nan 4.420 nan 0.000 0.212 87 P C 0.462 177.825 177.300 0.105 0.000 1.180 87 P CA 0.817 63.961 63.100 0.073 0.000 0.906 87 P CB 0.706 32.437 31.700 0.051 0.000 0.782 88 E N 0.595 120.858 120.200 0.103 0.000 2.052 88 E HA 0.284 4.635 4.350 0.001 0.000 0.283 88 E C -0.895 175.781 176.600 0.126 0.000 1.071 88 E CA -0.524 55.936 56.400 0.099 0.000 0.851 88 E CB 0.788 30.532 29.700 0.072 0.000 1.066 88 E HN -0.157 nan 8.360 nan 0.000 0.396 89 V N 4.451 124.450 119.914 0.141 0.000 2.498 89 V HA 0.282 4.403 4.120 0.001 0.000 0.279 89 V C -0.138 175.991 176.094 0.059 0.000 1.048 89 V CA 0.117 62.488 62.300 0.120 0.000 0.967 89 V CB 1.718 33.633 31.823 0.153 0.000 0.988 89 V HN 0.723 nan 8.190 nan 0.000 0.473 90 T N 4.654 119.226 114.554 0.029 0.000 2.885 90 T HA 0.463 4.813 4.350 0.001 0.000 0.285 90 T C -0.981 173.726 174.700 0.011 0.000 1.019 90 T CA -0.373 61.742 62.100 0.025 0.000 1.010 90 T CB 1.608 70.493 68.868 0.029 0.000 1.022 90 T HN 0.729 nan 8.240 nan 0.000 0.466 91 V N 4.193 124.131 119.914 0.039 0.000 2.334 91 V HA 0.833 4.954 4.120 0.001 0.000 0.267 91 V C -0.262 175.897 176.094 0.107 0.000 1.040 91 V CA 0.411 62.764 62.300 0.088 0.000 0.866 91 V CB -0.337 31.546 31.823 0.101 0.000 1.019 91 V HN 1.207 nan 8.190 nan 0.000 0.468 92 A N 6.771 129.636 122.820 0.076 0.000 2.569 92 A HA 0.757 5.078 4.320 0.001 0.000 0.292 92 A C -3.274 174.107 177.584 -0.339 0.000 1.032 92 A CA -1.095 50.848 52.037 -0.156 0.000 0.669 92 A CB 1.210 20.145 19.000 -0.108 0.000 1.290 92 A HN 0.601 nan 8.150 nan 0.000 0.422 93 P HA 0.355 nan 4.420 nan 0.000 0.269 93 P C -0.653 176.468 177.300 -0.298 0.000 1.209 93 P CA 0.014 62.851 63.100 -0.439 0.000 0.776 93 P CB 0.918 32.478 31.700 -0.233 0.000 0.876 94 V N 2.688 122.326 119.914 -0.460 0.000 2.789 94 V HA 0.536 4.656 4.120 0.001 0.000 0.311 94 V C -1.494 174.306 176.094 -0.489 0.000 1.073 94 V CA -0.694 61.340 62.300 -0.442 0.000 0.921 94 V CB 1.881 33.412 31.823 -0.486 0.000 1.009 94 V HN 0.622 nan 8.190 nan 0.000 0.426 95 H N 6.015 124.771 119.070 -0.524 0.000 2.505 95 H HA 0.763 5.320 4.556 0.001 0.000 0.338 95 H C -0.569 174.491 175.328 -0.447 0.000 1.057 95 H CA -0.275 55.363 56.048 -0.683 0.000 1.202 95 H CB 1.584 30.829 29.762 -0.863 0.000 1.466 95 H HN 0.891 nan 8.280 nan 0.000 0.499 96 I N 1.848 121.934 120.570 -0.808 0.000 2.689 96 I HA 0.623 4.794 4.170 0.001 0.000 0.299 96 I C -1.239 174.375 176.117 -0.838 0.000 1.059 96 I CA -0.875 59.985 61.300 -0.732 0.000 1.055 96 I CB 1.983 39.614 38.000 -0.615 0.000 1.243 96 I HN 0.524 nan 8.210 nan 0.000 0.425 97 c N 2.920 121.086 118.600 -0.723 0.000 2.482 97 c HA 0.822 5.393 4.570 0.001 0.000 0.317 97 c C 0.036 173.764 174.090 -0.603 0.000 1.197 97 c CA -0.153 55.827 56.329 -0.582 0.000 1.432 97 c CB 1.773 43.964 42.510 -0.532 0.000 2.062 97 c HN 0.901 nan 8.230 nan 0.000 0.471 98 T N 2.036 116.279 114.554 -0.518 0.000 2.912 98 T HA 0.825 5.175 4.350 0.001 0.000 0.299 98 T C -0.798 173.695 174.700 -0.344 0.000 1.052 98 T CA -0.178 61.602 62.100 -0.533 0.000 0.996 98 T CB 1.206 69.645 68.868 -0.715 0.000 1.070 98 T HN 0.954 nan 8.240 nan 0.000 0.465 99 S N 2.922 118.418 115.700 -0.339 0.000 2.564 99 S HA 0.815 5.286 4.470 0.001 0.000 0.274 99 S C -1.680 172.767 174.600 -0.256 0.000 1.124 99 S CA -1.005 57.000 58.200 -0.326 0.000 0.869 99 S CB 1.662 64.716 63.200 -0.243 0.000 1.105 99 S HN 0.912 nan 8.310 nan 0.000 0.472 100 W N 1.464 122.375 121.300 -0.649 0.000 3.127 100 W HA 0.684 5.344 4.660 0.001 0.000 0.330 100 W C -1.640 174.736 176.519 -0.239 0.000 1.187 100 W CA -0.462 56.660 57.345 -0.371 0.000 1.198 100 W CB 1.448 30.713 29.460 -0.325 0.000 1.408 100 W HN 0.946 nan 8.180 nan 0.000 0.529 101 E N 3.701 123.294 120.200 -1.012 0.000 2.244 101 E HA 0.229 4.579 4.350 0.001 0.000 0.260 101 E C 0.199 176.041 176.600 -1.263 0.000 0.884 101 E CA -0.121 55.718 56.400 -0.935 0.000 0.777 101 E CB 2.302 31.752 29.700 -0.417 0.000 1.197 101 E HN 0.466 nan 8.360 nan 0.000 0.416 102 S N 3.628 118.526 115.700 -1.337 0.000 2.359 102 S HA -0.234 4.236 4.470 0.001 0.000 0.224 102 S C 1.913 176.363 174.600 -0.250 0.000 1.035 102 S CA 1.981 59.779 58.200 -0.670 0.000 1.018 102 S CB -0.259 62.804 63.200 -0.228 0.000 0.876 102 S HN 0.654 nan 8.310 nan 0.000 0.448 103 A N 0.454 123.144 122.820 -0.217 0.000 2.042 103 A HA -0.101 4.220 4.320 0.001 0.000 0.222 103 A C 2.303 179.839 177.584 -0.080 0.000 1.167 103 A CA 2.522 54.495 52.037 -0.107 0.000 0.649 103 A CB -0.656 18.290 19.000 -0.091 0.000 0.809 103 A HN 0.976 nan 8.150 nan 0.000 0.457 104 S N -4.947 110.683 115.700 -0.117 0.000 2.651 104 S HA 0.436 4.907 4.470 0.001 0.000 0.259 104 S C 1.383 175.968 174.600 -0.026 0.000 1.073 104 S CA 1.063 59.228 58.200 -0.058 0.000 1.090 104 S CB 0.145 63.309 63.200 -0.060 0.000 1.042 104 S HN 2.002 nan 8.310 nan 0.000 0.581 105 G N 1.802 110.559 108.800 -0.072 0.000 2.179 105 G HA2 -0.220 3.740 3.960 0.001 0.000 0.260 105 G HA3 -0.220 3.740 3.960 0.001 0.000 0.260 105 G C 0.015 174.973 174.900 0.096 0.000 0.977 105 G CA 0.179 45.324 45.100 0.075 0.000 0.641 105 G HN 0.613 nan 8.290 nan 0.000 0.533 106 I N 1.109 121.676 120.570 -0.006 0.000 2.517 106 I HA 0.360 4.531 4.170 0.001 0.000 0.285 106 I C 0.628 176.787 176.117 0.071 0.000 1.106 106 I CA -0.093 61.229 61.300 0.037 0.000 1.402 106 I CB 1.288 39.284 38.000 -0.007 0.000 1.399 106 I HN 0.028 nan 8.210 nan 0.000 0.535 107 V N 7.347 127.366 119.914 0.175 0.000 2.495 107 V HA 0.444 4.565 4.120 0.001 0.000 0.298 107 V C -0.353 175.813 176.094 0.121 0.000 1.031 107 V CA -0.282 62.140 62.300 0.203 0.000 0.871 107 V CB 1.885 33.966 31.823 0.430 0.000 0.988 107 V HN 0.774 nan 8.190 nan 0.000 0.432 108 E N 5.140 125.336 120.200 -0.007 0.000 2.207 108 E HA 0.523 4.874 4.350 0.001 0.000 0.270 108 E C -1.760 174.719 176.600 -0.202 0.000 0.927 108 E CA -0.510 55.834 56.400 -0.093 0.000 0.799 108 E CB 2.763 32.481 29.700 0.030 0.000 1.172 108 E HN 0.653 nan 8.360 nan 0.000 0.404 109 F N 2.024 121.595 119.950 -0.633 0.000 2.579 109 F HA 0.374 4.901 4.527 0.001 0.000 0.325 109 F C -1.768 173.660 175.800 -0.619 0.000 1.162 109 F CA -0.635 56.932 58.000 -0.722 0.000 0.946 109 F CB 0.931 39.080 39.000 -1.419 0.000 1.211 109 F HN 0.416 nan 8.300 nan 0.000 0.447 110 W N 6.383 127.297 121.300 -0.645 0.000 2.417 110 W HA 0.681 5.341 4.660 0.001 0.000 0.315 110 W C -1.354 174.859 176.519 -0.511 0.000 1.045 110 W CA -1.061 56.005 57.345 -0.464 0.000 1.221 110 W CB 1.663 30.869 29.460 -0.423 0.000 1.309 110 W HN 0.174 nan 8.180 nan 0.000 0.453 111 V N 4.422 124.237 119.914 -0.165 0.000 2.384 111 V HA 0.198 4.318 4.120 0.001 0.000 0.287 111 V C -0.090 175.889 176.094 -0.193 0.000 1.020 111 V CA -0.893 61.299 62.300 -0.180 0.000 0.850 111 V CB 1.379 33.178 31.823 -0.040 0.000 0.987 111 V HN 0.636 nan 8.190 nan 0.000 0.436 112 D N 4.441 124.670 120.400 -0.286 0.000 2.723 112 D HA -0.195 4.445 4.640 0.001 0.000 0.236 112 D C 1.343 177.123 176.300 -0.868 0.000 1.138 112 D CA 1.742 55.446 54.000 -0.494 0.000 0.676 112 D CB -1.036 39.625 40.800 -0.231 0.000 1.069 112 D HN 1.378 nan 8.370 nan 0.000 0.430 113 G N -0.747 107.581 108.800 -0.787 0.000 2.205 113 G HA2 -0.365 3.596 3.960 0.001 0.000 0.261 113 G HA3 -0.365 3.596 3.960 0.001 0.000 0.261 113 G C 0.345 175.246 174.900 0.001 0.000 0.980 113 G CA 0.738 45.510 45.100 -0.547 0.000 0.632 113 G HN 0.468 nan 8.290 nan 0.000 0.533 114 K N 1.808 122.185 120.400 -0.038 0.000 2.235 114 K HA 0.459 4.780 4.320 0.001 0.000 0.266 114 K C -2.485 173.986 176.600 -0.215 0.000 0.980 114 K CA -1.877 54.385 56.287 -0.041 0.000 0.849 114 K CB 2.647 35.100 32.500 -0.079 0.000 1.098 114 K HN 0.102 nan 8.250 nan 0.000 0.445 115 P HA 0.152 nan 4.420 nan 0.000 0.279 115 P C -0.729 176.198 177.300 -0.621 0.000 1.239 115 P CA -0.412 61.991 63.100 -1.161 0.000 0.789 115 P CB 1.005 31.640 31.700 -1.774 0.000 0.933 116 R N 1.360 121.516 120.500 -0.572 0.000 2.553 116 R HA 0.430 4.771 4.340 0.001 0.000 0.263 116 R C 0.114 176.238 176.300 -0.294 0.000 1.066 116 R CA -1.053 54.852 56.100 -0.325 0.000 1.135 116 R CB 0.202 30.300 30.300 -0.336 0.000 1.148 116 R HN 0.290 nan 8.270 nan 0.000 0.558 117 V N 1.720 121.567 119.914 -0.111 0.000 3.287 117 V HA 0.079 4.200 4.120 0.001 0.000 0.306 117 V C 1.096 177.186 176.094 -0.006 0.000 1.103 117 V CA -0.061 62.202 62.300 -0.062 0.000 1.159 117 V CB 0.010 31.835 31.823 0.004 0.000 1.036 117 V HN 0.496 nan 8.190 nan 0.000 0.487 118 R N 2.023 122.517 120.500 -0.011 0.000 2.357 118 R HA 0.527 4.867 4.340 0.001 0.000 0.296 118 R C -0.479 175.877 176.300 0.095 0.000 1.052 118 R CA -0.484 55.636 56.100 0.035 0.000 0.988 118 R CB 0.850 31.150 30.300 -0.000 0.000 1.025 118 R HN 0.658 nan 8.270 nan 0.000 0.469 119 K N 0.429 120.924 120.400 0.158 0.000 2.400 119 K HA 0.337 4.657 4.320 0.001 0.000 0.246 119 K C -0.711 175.966 176.600 0.129 0.000 0.995 119 K CA -0.700 55.664 56.287 0.128 0.000 0.840 119 K CB 2.318 34.888 32.500 0.117 0.000 1.293 119 K HN 0.316 nan 8.250 nan 0.000 0.445 120 S N 1.092 116.850 115.700 0.096 0.000 2.475 120 S HA 0.688 5.159 4.470 0.001 0.000 0.298 120 S C -1.597 173.087 174.600 0.141 0.000 1.119 120 S CA -0.681 57.587 58.200 0.114 0.000 1.085 120 S CB 0.397 63.641 63.200 0.073 0.000 1.028 120 S HN 0.417 nan 8.310 nan 0.000 0.489 121 L N 4.488 125.844 121.223 0.222 0.000 2.641 121 L HA 0.489 4.829 4.340 0.001 0.000 0.261 121 L C -0.762 176.315 176.870 0.345 0.000 0.926 121 L CA -0.104 54.868 54.840 0.220 0.000 0.917 121 L CB 1.300 43.488 42.059 0.215 0.000 1.361 121 L HN 0.682 nan 8.230 nan 0.000 0.417 122 K N 2.663 123.187 120.400 0.206 0.000 3.148 122 K HA -0.214 4.107 4.320 0.001 0.000 0.267 122 K C -0.010 176.885 176.600 0.492 0.000 0.996 122 K CA 0.942 57.379 56.287 0.250 0.000 0.737 122 K CB -0.818 31.686 32.500 0.007 0.000 1.308 122 K HN 0.803 nan 8.250 nan 0.000 0.470 123 K N 0.221 120.816 120.400 0.326 0.000 2.436 123 K HA 0.123 4.444 4.320 0.001 0.000 0.275 123 K C 1.350 178.108 176.600 0.264 0.000 0.999 123 K CA 1.349 57.788 56.287 0.253 0.000 0.980 123 K CB 0.189 32.771 32.500 0.137 0.000 0.919 123 K HN 0.472 nan 8.250 nan 0.000 0.484 124 G N 2.464 111.397 108.800 0.222 0.000 2.284 124 G HA2 -0.351 3.610 3.960 0.001 0.000 0.261 124 G HA3 -0.351 3.610 3.960 0.001 0.000 0.261 124 G C 0.073 175.148 174.900 0.292 0.000 0.997 124 G CA 0.672 45.892 45.100 0.199 0.000 0.621 124 G HN 0.740 nan 8.290 nan 0.000 0.534 125 Y N 1.392 121.888 120.300 0.326 0.000 2.279 125 Y HA 0.483 5.034 4.550 0.001 0.000 0.350 125 Y C 0.803 176.965 175.900 0.436 0.000 1.288 125 Y CA 1.150 59.449 58.100 0.330 0.000 1.547 125 Y CB 1.040 39.679 38.460 0.299 0.000 1.381 125 Y HN 0.356 nan 8.280 nan 0.000 0.630 126 T N 3.386 117.771 114.554 -0.282 0.000 3.143 126 T HA 0.427 4.777 4.350 0.001 0.000 0.312 126 T C -1.786 172.808 174.700 -0.176 0.000 0.986 126 T CA -0.747 61.357 62.100 0.007 0.000 1.024 126 T CB -0.074 68.789 68.868 -0.009 0.000 1.030 126 T HN 0.508 nan 8.240 nan 0.000 0.448 127 V N 4.673 124.717 119.914 0.218 0.000 2.637 127 V HA 0.490 4.611 4.120 0.001 0.000 0.296 127 V C 1.655 177.853 176.094 0.174 0.000 1.046 127 V CA 0.132 62.560 62.300 0.213 0.000 1.066 127 V CB 0.990 32.904 31.823 0.153 0.000 0.968 127 V HN 1.064 nan 8.190 nan 0.000 0.483 128 G N 2.999 111.919 108.800 0.200 0.000 2.432 128 G HA2 0.360 4.321 3.960 0.001 0.000 0.239 128 G HA3 0.360 4.321 3.960 0.001 0.000 0.239 128 G C 0.905 175.953 174.900 0.246 0.000 1.291 128 G CA 0.206 45.415 45.100 0.182 0.000 0.863 128 G HN 1.076 nan 8.290 nan 0.000 0.560 129 A N 1.591 124.516 122.820 0.175 0.000 1.930 129 A HA 0.145 4.466 4.320 0.001 0.000 0.215 129 A C 1.328 179.004 177.584 0.153 0.000 1.176 129 A CA 1.075 53.221 52.037 0.181 0.000 0.632 129 A CB -0.216 18.864 19.000 0.133 0.000 0.819 129 A HN 0.773 nan 8.150 nan 0.000 0.445 130 E N 0.096 120.363 120.200 0.112 0.000 2.089 130 E HA 0.631 4.981 4.350 0.001 0.000 0.284 130 E C -0.499 176.173 176.600 0.119 0.000 1.023 130 E CA -0.247 56.214 56.400 0.101 0.000 0.819 130 E CB 0.849 30.593 29.700 0.073 0.000 1.076 130 E HN 0.315 nan 8.360 nan 0.000 0.396 131 A N 2.770 125.592 122.820 0.004 0.000 2.566 131 A HA 0.577 4.897 4.320 0.001 0.000 0.292 131 A C -0.934 176.415 177.584 -0.392 0.000 1.112 131 A CA -0.890 51.010 52.037 -0.229 0.000 0.707 131 A CB 2.287 20.703 19.000 -0.973 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.774 116.049 115.700 -0.709 0.000 2.438 132 S HA 0.613 5.084 4.470 0.001 0.000 0.316 132 S C -0.704 173.573 174.600 -0.538 0.000 1.084 132 S CA -0.435 57.328 58.200 -0.728 0.000 1.107 132 S CB -0.458 62.041 63.200 -1.170 0.000 0.981 132 S HN 0.435 nan 8.310 nan 0.000 0.466 133 I N 6.418 126.771 120.570 -0.361 0.000 2.330 133 I HA 0.455 4.626 4.170 0.001 0.000 0.289 133 I C -0.385 175.612 176.117 -0.200 0.000 1.001 133 I CA -0.411 60.709 61.300 -0.300 0.000 1.193 133 I CB 1.112 39.034 38.000 -0.129 0.000 1.345 133 I HN 0.489 nan 8.210 nan 0.000 0.461 134 I N 6.543 126.966 120.570 -0.246 0.000 2.569 134 I HA 0.379 4.550 4.170 0.001 0.000 0.296 134 I C -0.948 175.100 176.117 -0.116 0.000 1.028 134 I CA -0.929 60.284 61.300 -0.144 0.000 1.082 134 I CB 2.405 40.276 38.000 -0.216 0.000 1.264 134 I HN 0.275 nan 8.210 nan 0.000 0.429 135 L N 4.236 125.462 121.223 0.005 0.000 2.307 135 L HA 0.623 4.963 4.340 0.001 0.000 0.284 135 L C 0.802 177.628 176.870 -0.074 0.000 1.023 135 L CA 0.317 55.200 54.840 0.072 0.000 0.810 135 L CB 1.134 43.339 42.059 0.243 0.000 1.231 135 L HN 0.879 nan 8.230 nan 0.000 0.423 136 G N 1.597 110.250 108.800 -0.245 0.000 2.241 136 G HA2 -0.180 3.780 3.960 0.001 0.000 0.244 136 G HA3 -0.180 3.780 3.960 0.001 0.000 0.244 136 G C 0.357 174.957 174.900 -0.500 0.000 0.998 136 G CA -0.221 44.469 45.100 -0.684 0.000 0.621 136 G HN 0.463 nan 8.290 nan 0.000 0.519 137 Q N -0.234 119.326 119.800 -0.400 0.000 2.451 137 Q HA 0.564 4.905 4.340 0.001 0.000 0.281 137 Q C -1.124 174.734 176.000 -0.238 0.000 1.099 137 Q CA -0.747 54.787 55.803 -0.448 0.000 0.806 137 Q CB 1.777 29.857 28.738 -1.097 0.000 1.419 137 Q HN 0.260 nan 8.270 nan 0.000 0.427 138 E N 1.903 122.071 120.200 -0.053 0.000 2.081 138 E HA 0.166 4.517 4.350 0.001 0.000 0.276 138 E C -0.988 175.712 176.600 0.167 0.000 0.950 138 E CA -0.325 56.124 56.400 0.083 0.000 0.776 138 E CB 0.802 30.595 29.700 0.156 0.000 1.094 138 E HN 0.446 nan 8.360 nan 0.000 0.402 139 Q N 2.537 122.403 119.800 0.109 0.000 2.313 139 Q HA 0.085 4.425 4.340 0.001 0.000 0.266 139 Q C -0.234 175.775 176.000 0.014 0.000 0.989 139 Q CA 0.287 56.150 55.803 0.101 0.000 0.890 139 Q CB 0.834 29.572 28.738 -0.000 0.000 1.200 139 Q HN 0.372 nan 8.270 nan 0.000 0.396 140 D N 0.487 120.872 120.400 -0.025 0.000 2.539 140 D HA 0.106 4.747 4.640 0.001 0.000 0.232 140 D C -0.743 175.521 176.300 -0.060 0.000 1.256 140 D CA 0.296 54.270 54.000 -0.045 0.000 0.810 140 D CB 0.778 41.553 40.800 -0.042 0.000 1.090 140 D HN 0.465 nan 8.370 nan 0.000 0.519 141 S N -0.660 114.996 115.700 -0.073 0.000 2.565 141 S HA 0.308 4.778 4.470 0.001 0.000 0.274 141 S C -0.790 173.798 174.600 -0.019 0.000 1.144 141 S CA -0.890 57.284 58.200 -0.043 0.000 0.849 141 S CB 0.739 63.891 63.200 -0.080 0.000 1.103 141 S HN -0.055 nan 8.310 nan 0.000 0.455 142 F N 3.052 122.937 119.950 -0.109 0.000 2.474 142 F HA 0.392 4.920 4.527 0.001 0.000 0.375 142 F C 1.645 177.373 175.800 -0.120 0.000 1.090 142 F CA 1.817 59.754 58.000 -0.105 0.000 1.044 142 F CB -0.605 38.343 39.000 -0.086 0.000 1.018 142 F HN 1.466 nan 8.300 nan 0.000 0.560 143 G N 3.174 111.761 108.800 -0.356 0.000 2.148 143 G HA2 -0.047 3.914 3.960 0.001 0.000 0.254 143 G HA3 -0.047 3.914 3.960 0.001 0.000 0.254 143 G C 0.253 174.957 174.900 -0.326 0.000 0.981 143 G CA 0.015 44.941 45.100 -0.291 0.000 0.670 143 G HN 1.493 nan 8.290 nan 0.000 0.528 144 G N -1.326 107.187 108.800 -0.478 0.000 2.650 144 G HA2 0.597 4.558 3.960 0.001 0.000 0.310 144 G HA3 0.597 4.558 3.960 0.001 0.000 0.310 144 G C -0.214 174.149 174.900 -0.896 0.000 1.270 144 G CA 0.439 44.935 45.100 -1.008 0.000 0.810 144 G HN 1.251 nan 8.290 nan 0.000 0.493 145 N N -0.977 117.262 118.700 -0.769 0.000 2.726 145 N HA -0.134 4.606 4.740 0.001 0.000 0.253 145 N C -0.885 174.479 175.510 -0.242 0.000 1.059 145 N CA 0.491 53.314 53.050 -0.379 0.000 0.701 145 N CB -1.101 37.263 38.487 -0.205 0.000 0.899 145 N HN 0.411 nan 8.380 nan 0.000 0.548 146 F N 0.851 120.760 119.950 -0.068 0.000 2.420 146 F HA 0.281 4.808 4.527 0.001 0.000 0.352 146 F C 1.271 177.059 175.800 -0.021 0.000 1.108 146 F CA -0.889 57.076 58.000 -0.059 0.000 1.162 146 F CB 0.648 39.606 39.000 -0.069 0.000 1.118 146 F HN 0.037 nan 8.300 nan 0.000 0.510 147 E N 1.491 121.803 120.200 0.186 0.000 2.115 147 E HA 0.270 4.620 4.350 0.001 0.000 0.282 147 E C 1.096 177.765 176.600 0.115 0.000 0.987 147 E CA -0.311 56.159 56.400 0.117 0.000 0.797 147 E CB 1.357 31.109 29.700 0.087 0.000 1.086 147 E HN 0.899 nan 8.360 nan 0.000 0.397 148 G N 1.976 110.835 108.800 0.098 0.000 2.498 148 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 148 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 148 G C 1.384 176.331 174.900 0.077 0.000 1.119 148 G CA 0.449 45.597 45.100 0.079 0.000 0.766 148 G HN 0.482 nan 8.290 nan 0.000 0.552 149 S N -0.530 115.223 115.700 0.089 0.000 2.607 149 S HA 0.060 4.530 4.470 0.001 0.000 0.224 149 S C 1.692 176.378 174.600 0.144 0.000 0.969 149 S CA 0.463 58.724 58.200 0.102 0.000 0.927 149 S CB -0.076 63.179 63.200 0.091 0.000 0.772 149 S HN 0.572 nan 8.310 nan 0.000 0.533 150 Q N 0.462 120.352 119.800 0.150 0.000 2.110 150 Q HA 0.294 4.635 4.340 0.001 0.000 0.232 150 Q C -0.228 175.843 176.000 0.118 0.000 0.810 150 Q CA -0.206 55.725 55.803 0.213 0.000 1.083 150 Q CB 1.034 29.966 28.738 0.323 0.000 1.193 150 Q HN 0.287 nan 8.270 nan 0.000 0.471 151 S N 1.012 116.742 115.700 0.049 0.000 2.617 151 S HA 0.447 4.918 4.470 0.001 0.000 0.269 151 S C -0.541 174.009 174.600 -0.083 0.000 1.292 151 S CA -0.598 57.568 58.200 -0.057 0.000 1.010 151 S CB 0.631 63.794 63.200 -0.061 0.000 0.944 151 S HN 0.344 nan 8.310 nan 0.000 0.536 152 L N 4.531 125.615 121.223 -0.233 0.000 2.295 152 L HA 0.684 5.024 4.340 0.001 0.000 0.285 152 L C -1.303 175.455 176.870 -0.187 0.000 1.035 152 L CA -0.232 54.456 54.840 -0.253 0.000 0.806 152 L CB 1.473 43.351 42.059 -0.301 0.000 1.214 152 L HN 0.420 nan 8.230 nan 0.000 0.426 153 V N 6.011 125.857 119.914 -0.113 0.000 2.349 153 V HA 0.963 5.083 4.120 0.001 0.000 0.284 153 V C 0.452 176.552 176.094 0.009 0.000 1.014 153 V CA 0.338 62.644 62.300 0.010 0.000 0.826 153 V CB 0.073 31.893 31.823 -0.004 0.000 1.009 153 V HN 1.140 nan 8.190 nan 0.000 0.431 154 G N 4.468 113.355 108.800 0.145 0.000 2.373 154 G HA2 0.190 4.151 3.960 0.001 0.000 0.250 154 G HA3 0.190 4.151 3.960 0.001 0.000 0.250 154 G C -2.016 173.048 174.900 0.274 0.000 1.304 154 G CA -0.686 44.477 45.100 0.105 0.000 0.948 154 G HN 0.531 nan 8.290 nan 0.000 0.474 155 D N -0.281 120.307 120.400 0.314 0.000 2.269 155 D HA 0.767 5.408 4.640 0.001 0.000 0.244 155 D C -0.348 176.323 176.300 0.619 0.000 0.992 155 D CA -0.131 54.138 54.000 0.448 0.000 0.894 155 D CB 2.486 43.546 40.800 0.434 0.000 1.248 155 D HN 0.594 nan 8.370 nan 0.000 0.468 156 I N 0.372 121.328 120.570 0.643 0.000 2.692 156 I HA 0.720 4.891 4.170 0.001 0.000 0.293 156 I C -0.878 175.559 176.117 0.534 0.000 1.200 156 I CA -0.151 61.501 61.300 0.585 0.000 1.036 156 I CB 1.529 39.852 38.000 0.538 0.000 1.258 156 I HN 0.528 nan 8.210 nan 0.000 0.421 157 G N 3.370 112.364 108.800 0.323 0.000 2.548 157 G HA2 0.225 4.185 3.960 0.001 0.000 0.301 157 G HA3 0.225 4.185 3.960 0.001 0.000 0.301 157 G C -0.782 173.769 174.900 -0.581 0.000 1.349 157 G CA -0.632 44.411 45.100 -0.095 0.000 0.792 157 G HN 0.763 nan 8.290 nan 0.000 0.481 158 N N -1.537 116.292 118.700 -1.453 0.000 2.716 158 N HA -0.184 4.557 4.740 0.001 0.000 0.250 158 N C 0.045 175.188 175.510 -0.611 0.000 1.033 158 N CA 0.854 53.262 53.050 -1.071 0.000 0.727 158 N CB -0.804 37.587 38.487 -0.161 0.000 0.950 158 N HN 1.056 nan 8.380 nan 0.000 0.541 159 V N -0.344 119.143 119.914 -0.712 0.000 2.461 159 V HA 0.557 4.678 4.120 0.001 0.000 0.275 159 V C 0.222 176.355 176.094 0.064 0.000 1.047 159 V CA -0.153 62.059 62.300 -0.146 0.000 0.955 159 V CB 1.342 33.209 31.823 0.073 0.000 0.988 159 V HN 0.318 nan 8.190 nan 0.000 0.471 160 N N 5.375 124.063 118.700 -0.019 0.000 2.416 160 N HA 0.758 5.498 4.740 0.001 0.000 0.276 160 N C -1.246 174.120 175.510 -0.240 0.000 1.261 160 N CA -0.660 52.305 53.050 -0.141 0.000 0.790 160 N CB 2.156 40.489 38.487 -0.258 0.000 1.554 160 N HN 0.903 nan 8.380 nan 0.000 0.481 161 M N 0.870 120.235 119.600 -0.391 0.000 2.322 161 M HA 0.458 4.939 4.480 0.001 0.000 0.286 161 M C -1.985 174.199 176.300 -0.194 0.000 1.111 161 M CA -0.434 54.801 55.300 -0.108 0.000 0.941 161 M CB 1.764 34.399 32.600 0.059 0.000 1.671 161 M HN 0.522 nan 8.290 nan 0.000 0.470 162 W N 2.341 123.608 121.300 -0.056 0.000 2.719 162 W HA 0.292 4.952 4.660 0.001 0.000 0.352 162 W C 0.099 176.600 176.519 -0.030 0.000 1.085 162 W CA -0.392 56.860 57.345 -0.155 0.000 1.187 162 W CB 1.637 30.716 29.460 -0.635 0.000 1.417 162 W HN 0.745 nan 8.180 nan 0.000 0.557 163 D N -0.234 120.356 120.400 0.316 0.000 2.328 163 D HA 0.051 4.692 4.640 0.001 0.000 0.221 163 D C -0.148 176.393 176.300 0.402 0.000 1.072 163 D CA 0.168 54.384 54.000 0.359 0.000 0.850 163 D CB -0.419 40.583 40.800 0.336 0.000 0.922 163 D HN 0.117 nan 8.370 nan 0.000 0.516 164 F N -1.889 118.209 119.950 0.247 0.000 2.675 164 F HA 0.694 5.221 4.527 0.001 0.000 0.324 164 F C -0.876 174.945 175.800 0.035 0.000 1.106 164 F CA -1.902 56.169 58.000 0.117 0.000 0.970 164 F CB 0.932 39.982 39.000 0.083 0.000 1.385 164 F HN -0.316 nan 8.300 nan 0.000 0.489 165 V N 3.329 123.314 119.914 0.119 0.000 2.385 165 V HA 0.225 4.346 4.120 0.001 0.000 0.269 165 V C 0.033 176.060 176.094 -0.111 0.000 1.043 165 V CA -0.459 61.789 62.300 -0.085 0.000 0.906 165 V CB 0.524 32.307 31.823 -0.066 0.000 0.995 165 V HN 0.565 nan 8.190 nan 0.000 0.467 166 L N 5.222 126.203 121.223 -0.403 0.000 2.456 166 L HA 0.212 4.553 4.340 0.001 0.000 0.272 166 L C 0.995 177.684 176.870 -0.302 0.000 1.189 166 L CA 0.981 55.544 54.840 -0.460 0.000 0.846 166 L CB 1.176 42.739 42.059 -0.825 0.000 1.111 166 L HN 0.928 nan 8.230 nan 0.000 0.475 167 S N 3.162 118.725 115.700 -0.228 0.000 2.645 167 S HA 0.433 4.903 4.470 0.001 0.000 0.266 167 S C -1.888 172.547 174.600 -0.276 0.000 1.258 167 S CA -1.052 57.050 58.200 -0.164 0.000 0.990 167 S CB 0.809 63.954 63.200 -0.091 0.000 0.967 167 S HN 0.506 nan 8.310 nan 0.000 0.556 168 P HA -0.091 nan 4.420 nan 0.000 0.216 168 P C 0.753 177.880 177.300 -0.289 0.000 1.150 168 P CA 1.257 64.217 63.100 -0.233 0.000 0.837 168 P CB -0.018 31.747 31.700 0.108 0.000 0.786 169 D N -0.553 119.747 120.400 -0.168 0.000 2.117 169 D HA -0.133 4.507 4.640 0.001 0.000 0.198 169 D C 1.827 178.015 176.300 -0.186 0.000 0.982 169 D CA 1.082 55.001 54.000 -0.135 0.000 0.828 169 D CB -0.257 40.499 40.800 -0.073 0.000 0.967 169 D HN 0.362 nan 8.370 nan 0.000 0.464 170 E N 0.789 120.849 120.200 -0.233 0.000 2.028 170 E HA -0.086 4.265 4.350 0.001 0.000 0.191 170 E C 2.433 178.784 176.600 -0.415 0.000 0.988 170 E CA 0.409 56.646 56.400 -0.271 0.000 0.799 170 E CB -0.060 29.468 29.700 -0.286 0.000 0.755 170 E HN 0.261 nan 8.360 nan 0.000 0.447 171 I N 2.010 122.227 120.570 -0.588 0.000 2.399 171 I HA -0.291 3.880 4.170 0.001 0.000 0.254 171 I C 2.487 178.286 176.117 -0.529 0.000 1.146 171 I CA 0.796 61.644 61.300 -0.752 0.000 1.412 171 I CB -0.399 36.824 38.000 -1.294 0.000 1.076 171 I HN 0.220 nan 8.210 nan 0.000 0.432 172 N N 0.571 119.032 118.700 -0.399 0.000 2.135 172 N HA -0.185 4.556 4.740 0.001 0.000 0.186 172 N C 2.031 177.480 175.510 -0.101 0.000 1.027 172 N CA 2.173 55.114 53.050 -0.182 0.000 0.849 172 N CB 0.014 38.432 38.487 -0.114 0.000 1.002 172 N HN 0.401 nan 8.380 nan 0.000 0.425 173 T N -0.296 114.187 114.554 -0.118 0.000 2.788 173 T HA -0.100 4.250 4.350 0.001 0.000 0.268 173 T C 2.132 176.797 174.700 -0.058 0.000 1.044 173 T CA 0.926 62.995 62.100 -0.051 0.000 1.139 173 T CB -0.441 68.430 68.868 0.005 0.000 0.867 173 T HN 0.075 nan 8.240 nan 0.000 0.454 174 I N 0.700 121.148 120.570 -0.204 0.000 2.151 174 I HA -0.093 4.078 4.170 0.001 0.000 0.243 174 I C 2.335 178.358 176.117 -0.157 0.000 1.080 174 I CA 1.475 62.574 61.300 -0.335 0.000 1.339 174 I CB -0.871 36.796 38.000 -0.555 0.000 1.039 174 I HN 0.312 nan 8.210 nan 0.000 0.409 175 Y N 0.517 120.625 120.300 -0.321 0.000 2.114 175 Y HA -0.218 4.332 4.550 0.001 0.000 0.284 175 Y C 2.174 177.916 175.900 -0.264 0.000 1.143 175 Y CA 1.490 59.324 58.100 -0.443 0.000 1.135 175 Y CB -0.479 37.777 38.460 -0.340 0.000 0.980 175 Y HN 0.036 nan 8.280 nan 0.000 0.499 176 L N 0.634 121.671 121.223 -0.309 0.000 2.551 176 L HA 0.150 4.490 4.340 0.001 0.000 0.228 176 L C 1.383 178.146 176.870 -0.177 0.000 1.153 176 L CA 1.385 56.031 54.840 -0.324 0.000 0.851 176 L CB -1.314 40.654 42.059 -0.152 0.000 0.959 176 L HN 0.520 nan 8.230 nan 0.000 0.451 177 G N -0.754 108.001 108.800 -0.075 0.000 2.452 177 G HA2 -0.081 3.879 3.960 0.001 0.000 0.275 177 G HA3 -0.081 3.879 3.960 0.001 0.000 0.275 177 G C 0.494 175.448 174.900 0.091 0.000 1.131 177 G CA -0.010 45.116 45.100 0.044 0.000 1.031 177 G HN 0.682 nan 8.290 nan 0.000 0.511 178 G N -0.073 108.831 108.800 0.174 0.000 2.613 178 G HA2 0.897 4.857 3.960 0.001 0.000 0.303 178 G HA3 0.897 4.857 3.960 0.001 0.000 0.303 178 G C -2.311 172.742 174.900 0.255 0.000 1.312 178 G CA -0.943 44.256 45.100 0.166 0.000 1.036 178 G HN 0.371 nan 8.290 nan 0.000 0.513 179 P HA 0.578 nan 4.420 nan 0.000 0.294 179 P C -1.455 175.967 177.300 0.203 0.000 1.294 179 P CA -0.329 62.795 63.100 0.040 0.000 0.827 179 P CB 1.285 32.993 31.700 0.013 0.000 0.992 180 F N -1.977 118.052 119.950 0.132 0.000 2.741 180 F HA 0.647 5.175 4.527 0.001 0.000 0.313 180 F C -1.110 174.815 175.800 0.207 0.000 1.153 180 F CA -1.120 57.000 58.000 0.200 0.000 0.931 180 F CB 0.860 40.032 39.000 0.287 0.000 1.335 180 F HN 0.108 nan 8.300 nan 0.000 0.460 181 S N 2.050 118.031 115.700 0.467 0.000 2.745 181 S HA 0.619 5.089 4.470 0.001 0.000 0.283 181 S C -2.741 172.042 174.600 0.306 0.000 1.170 181 S CA -1.110 57.257 58.200 0.279 0.000 1.119 181 S CB 0.992 64.302 63.200 0.184 0.000 1.035 181 S HN 0.420 nan 8.310 nan 0.000 0.483 182 P HA 0.284 nan 4.420 nan 0.000 0.272 182 P C -0.027 177.152 177.300 -0.201 0.000 1.240 182 P CA -0.291 62.417 63.100 -0.653 0.000 0.791 182 P CB 0.429 31.703 31.700 -0.710 0.000 0.978 183 N N -0.098 118.508 118.700 -0.157 0.000 2.305 183 N HA 0.097 4.838 4.740 0.001 0.000 0.248 183 N C -0.202 175.351 175.510 0.071 0.000 1.290 183 N CA -0.162 52.925 53.050 0.061 0.000 0.873 183 N CB -0.191 38.429 38.487 0.223 0.000 1.261 183 N HN 0.140 nan 8.380 nan 0.000 0.504 184 V N -0.857 119.062 119.914 0.008 0.000 3.629 184 V HA 0.384 4.505 4.120 0.001 0.000 0.194 184 V C -0.648 175.489 176.094 0.071 0.000 1.343 184 V CA 0.139 62.486 62.300 0.078 0.000 1.292 184 V CB 0.188 32.084 31.823 0.120 0.000 1.287 184 V HN 0.078 nan 8.190 nan 0.000 0.554 185 L N 2.297 123.535 121.223 0.025 0.000 2.333 185 L HA 0.636 4.977 4.340 0.001 0.000 0.280 185 L C -0.718 176.157 176.870 0.009 0.000 1.004 185 L CA 0.036 54.926 54.840 0.084 0.000 0.820 185 L CB 1.402 43.561 42.059 0.166 0.000 1.247 185 L HN 0.264 nan 8.230 nan 0.000 0.416 186 N N 2.521 121.270 118.700 0.081 0.000 2.448 186 N HA 0.079 4.819 4.740 0.001 0.000 0.279 186 N C 0.344 175.970 175.510 0.194 0.000 1.025 186 N CA -0.467 52.631 53.050 0.081 0.000 0.898 186 N CB 1.104 39.609 38.487 0.031 0.000 1.303 186 N HN 0.722 nan 8.380 nan 0.000 0.495 187 W N 3.726 125.045 121.300 0.032 0.000 2.468 187 W HA -0.045 4.615 4.660 0.001 0.000 0.262 187 W C 0.948 177.483 176.519 0.026 0.000 1.241 187 W CA 0.534 57.910 57.345 0.051 0.000 1.232 187 W CB 0.472 29.982 29.460 0.084 0.000 1.124 187 W HN 0.587 nan 8.180 nan 0.000 0.597 188 R N -0.126 120.426 120.500 0.087 0.000 2.200 188 R HA 0.052 4.393 4.340 0.001 0.000 0.208 188 R C 0.823 177.095 176.300 -0.046 0.000 1.033 188 R CA 1.037 57.128 56.100 -0.015 0.000 1.000 188 R CB 0.022 30.319 30.300 -0.006 0.000 0.906 188 R HN -0.029 nan 8.270 nan 0.000 0.462 189 A N 0.537 123.347 122.820 -0.017 0.000 3.365 189 A HA 0.251 4.571 4.320 0.001 0.000 0.258 189 A C -1.050 176.550 177.584 0.026 0.000 0.964 189 A CA -0.590 51.445 52.037 -0.003 0.000 0.988 189 A CB 0.217 19.224 19.000 0.012 0.000 1.193 189 A HN 0.109 nan 8.150 nan 0.000 0.508 190 L N 0.412 121.636 121.223 0.001 0.000 2.349 190 L HA 0.459 4.799 4.340 0.001 0.000 0.275 190 L C 0.297 177.281 176.870 0.190 0.000 1.115 190 L CA 0.420 55.312 54.840 0.086 0.000 0.820 190 L CB 0.875 42.897 42.059 -0.062 0.000 1.135 190 L HN 0.340 nan 8.230 nan 0.000 0.445 191 K N 4.379 124.907 120.400 0.213 0.000 2.521 191 K HA 0.376 4.696 4.320 0.001 0.000 0.248 191 K C -1.587 175.144 176.600 0.220 0.000 0.978 191 K CA -0.580 55.795 56.287 0.146 0.000 0.947 191 K CB 0.608 33.156 32.500 0.080 0.000 1.165 191 K HN 0.575 nan 8.250 nan 0.000 0.445 192 Y N -0.225 120.109 120.300 0.057 0.000 2.698 192 Y HA 0.654 5.205 4.550 0.001 0.000 0.332 192 Y C -1.150 174.762 175.900 0.020 0.000 1.119 192 Y CA -1.430 56.707 58.100 0.062 0.000 1.109 192 Y CB 1.296 39.827 38.460 0.118 0.000 1.308 192 Y HN 0.371 nan 8.280 nan 0.000 0.499 193 E N 1.023 121.257 120.200 0.056 0.000 2.287 193 E HA 0.546 4.897 4.350 0.001 0.000 0.274 193 E C -2.026 174.564 176.600 -0.018 0.000 0.896 193 E CA -0.701 55.662 56.400 -0.062 0.000 0.788 193 E CB 2.412 32.091 29.700 -0.034 0.000 1.244 193 E HN 0.654 nan 8.360 nan 0.000 0.408 194 V N 3.228 123.110 119.914 -0.052 0.000 2.644 194 V HA 0.390 4.511 4.120 0.001 0.000 0.295 194 V C -0.279 175.657 176.094 -0.263 0.000 1.053 194 V CA -0.319 61.897 62.300 -0.140 0.000 0.987 194 V CB 1.612 33.398 31.823 -0.062 0.000 1.006 194 V HN 0.677 nan 8.190 nan 0.000 0.472 195 Q N 1.588 121.138 119.800 -0.417 0.000 2.263 195 Q HA 0.600 4.941 4.340 0.001 0.000 0.262 195 Q C -0.216 175.573 176.000 -0.351 0.000 0.984 195 Q CA 0.750 56.273 55.803 -0.467 0.000 0.813 195 Q CB 1.658 29.850 28.738 -0.910 0.000 1.299 195 Q HN 1.264 nan 8.270 nan 0.000 0.428 196 G N 2.695 111.371 108.800 -0.208 0.000 2.482 196 G HA2 -0.232 3.728 3.960 0.001 0.000 0.214 196 G HA3 -0.232 3.728 3.960 0.001 0.000 0.214 196 G C -0.762 174.029 174.900 -0.182 0.000 1.271 196 G CA -0.238 44.783 45.100 -0.132 0.000 0.944 196 G HN 0.574 nan 8.290 nan 0.000 0.568 197 E N 0.064 120.188 120.200 -0.128 0.000 2.148 197 E HA 0.466 4.816 4.350 0.001 0.000 0.308 197 E C 0.110 176.520 176.600 -0.318 0.000 1.278 197 E CA 0.351 56.620 56.400 -0.219 0.000 1.368 197 E CB 0.290 29.984 29.700 -0.009 0.000 1.229 197 E HN 1.535 nan 8.360 nan 0.000 0.494 198 V N 2.509 122.083 119.914 -0.566 0.000 2.638 198 V HA 0.662 4.782 4.120 0.001 0.000 0.306 198 V C -1.368 174.328 176.094 -0.664 0.000 1.052 198 V CA -0.662 61.309 62.300 -0.549 0.000 0.885 198 V CB 0.762 32.290 31.823 -0.493 0.000 0.999 198 V HN 0.266 nan 8.190 nan 0.000 0.424 199 F N 2.178 122.065 119.950 -0.105 0.000 2.575 199 F HA 0.763 5.291 4.527 0.001 0.000 0.330 199 F C 0.600 176.410 175.800 0.018 0.000 1.056 199 F CA -0.824 57.162 58.000 -0.023 0.000 0.964 199 F CB 2.361 41.343 39.000 -0.030 0.000 1.258 199 F HN 0.406 nan 8.300 nan 0.000 0.484 200 T N 2.744 117.434 114.554 0.227 0.000 2.788 200 T HA 0.461 4.812 4.350 0.001 0.000 0.296 200 T C -0.385 174.337 174.700 0.037 0.000 1.009 200 T CA -0.787 61.368 62.100 0.091 0.000 0.949 200 T CB 0.573 69.472 68.868 0.052 0.000 0.946 200 T HN 0.219 nan 8.240 nan 0.000 0.453 201 K N 2.882 123.273 120.400 -0.015 0.000 2.433 201 K HA 0.588 4.908 4.320 0.001 0.000 0.252 201 K C -2.938 173.599 176.600 -0.106 0.000 1.015 201 K CA -2.750 53.505 56.287 -0.054 0.000 0.860 201 K CB 1.185 33.651 32.500 -0.057 0.000 1.359 201 K HN 0.159 nan 8.250 nan 0.000 0.452 202 P HA 0.039 nan 4.420 nan 0.000 0.268 202 P C -0.601 176.541 177.300 -0.263 0.000 1.204 202 P CA -0.134 62.871 63.100 -0.158 0.000 0.768 202 P CB 0.309 31.931 31.700 -0.130 0.000 0.842 203 Q N 2.193 121.768 119.800 -0.375 0.000 2.364 203 Q HA 0.096 4.437 4.340 0.001 0.000 0.267 203 Q C -0.124 175.448 176.000 -0.713 0.000 0.999 203 Q CA -0.109 55.230 55.803 -0.774 0.000 0.886 203 Q CB 0.319 28.434 28.738 -1.037 0.000 1.243 203 Q HN 0.288 nan 8.270 nan 0.000 0.415 204 L N 0.559 121.288 121.223 -0.823 0.000 2.307 204 L HA 0.116 4.456 4.340 0.001 0.000 0.211 204 L C 0.487 177.185 176.870 -0.286 0.000 1.099 204 L CA 0.302 54.911 54.840 -0.386 0.000 0.816 204 L CB -0.429 41.557 42.059 -0.120 0.000 0.952 204 L HN 0.707 nan 8.230 nan 0.000 0.455 205 W N 0.724 121.922 121.300 -0.169 0.000 2.251 205 W HA 0.564 5.224 4.660 0.001 0.000 0.329 205 W C -2.093 174.304 176.519 -0.204 0.000 1.234 205 W CA -2.417 54.784 57.345 -0.241 0.000 1.228 205 W CB -1.116 28.085 29.460 -0.432 0.000 1.135 205 W HN -0.274 nan 8.180 nan 0.000 0.576 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.104 63.100 0.007 0.000 0.800 206 P CB 0.000 31.695 31.700 -0.008 0.000 0.726