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 1rrg_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGX XXIRPLWRHY FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 2 G C 0.000 175.000 174.900 0.166 0.000 0.946 2 G CA 0.000 45.210 45.100 0.183 0.000 0.502 3 N N 0.649 119.396 118.700 0.078 0.000 2.250 3 N HA 0.000 4.738 4.740 -0.004 0.000 0.181 3 N C 2.532 178.061 175.510 0.033 0.000 1.017 3 N CA 1.762 54.852 53.050 0.068 0.000 0.866 3 N CB -0.316 38.196 38.487 0.042 0.000 0.985 3 N HN 0.590 nan 8.380 nan 0.000 0.429 4 I N -2.325 118.184 120.570 -0.100 0.000 2.502 4 I HA -0.177 3.991 4.170 -0.004 0.000 0.258 4 I C 0.924 176.967 176.117 -0.124 0.000 1.172 4 I CA 1.314 62.495 61.300 -0.199 0.000 1.430 4 I CB -0.495 37.218 38.000 -0.478 0.000 1.086 4 I HN -0.077 nan 8.210 nan 0.000 0.440 5 F N 1.569 121.636 119.950 0.194 0.000 2.387 5 F HA 0.316 4.835 4.527 -0.013 0.000 0.294 5 F C 2.734 178.678 175.800 0.240 0.000 1.093 5 F CA 0.757 58.885 58.000 0.214 0.000 1.420 5 F CB -0.683 38.416 39.000 0.164 0.000 1.086 5 F HN 0.050 nan 8.300 nan 0.000 0.531 6 A N 0.529 123.525 122.820 0.294 0.000 1.898 6 A HA -0.161 4.157 4.320 -0.004 0.000 0.216 6 A C 2.126 179.934 177.584 0.375 0.000 1.181 6 A CA 1.766 54.015 52.037 0.352 0.000 0.620 6 A CB -0.727 18.460 19.000 0.312 0.000 0.819 6 A HN 0.282 nan 8.150 nan 0.000 0.442 7 N N 0.371 119.186 118.700 0.191 0.000 2.043 7 N HA -0.137 4.601 4.740 -0.004 0.000 0.193 7 N C 1.713 177.210 175.510 -0.022 0.000 1.037 7 N CA 1.398 54.496 53.050 0.080 0.000 0.851 7 N CB -0.669 37.844 38.487 0.043 0.000 1.027 7 N HN 0.479 nan 8.380 nan 0.000 0.422 8 L N -0.253 120.930 121.223 -0.066 0.000 1.991 8 L HA -0.226 4.112 4.340 -0.004 0.000 0.221 8 L C 1.698 178.272 176.870 -0.493 0.000 1.079 8 L CA 1.585 56.218 54.840 -0.345 0.000 0.778 8 L CB -0.446 41.285 42.059 -0.548 0.000 0.893 8 L HN 0.127 nan 8.230 nan 0.000 0.437 9 F N -0.864 119.112 119.950 0.043 0.000 2.811 9 F HA -0.032 4.491 4.527 -0.008 0.000 0.301 9 F C 2.244 177.605 175.800 -0.731 0.000 1.151 9 F CA 0.418 58.394 58.000 -0.041 0.000 1.412 9 F CB -0.393 38.835 39.000 0.380 0.000 1.113 9 F HN -0.029 nan 8.300 nan 0.000 0.579 10 K N 0.485 120.493 120.400 -0.655 0.000 2.283 10 K HA -0.050 4.268 4.320 -0.004 0.000 0.202 10 K C 2.267 178.361 176.600 -0.844 0.000 1.048 10 K CA 0.986 56.536 56.287 -1.229 0.000 0.948 10 K CB -0.377 31.948 32.500 -0.292 0.000 0.742 10 K HN 0.372 nan 8.250 nan 0.000 0.458 11 G N 0.020 108.539 108.800 -0.468 0.000 2.623 11 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.214 11 G HA3 -0.072 3.885 3.960 -0.004 0.000 0.214 11 G C 0.922 175.700 174.900 -0.203 0.000 1.138 11 G CA 0.063 45.006 45.100 -0.262 0.000 0.794 11 G HN 0.111 nan 8.290 nan 0.000 0.535 12 L N 0.832 121.909 121.223 -0.244 0.000 2.611 12 L HA 0.434 4.772 4.340 -0.004 0.000 0.229 12 L C -0.179 176.772 176.870 0.135 0.000 1.137 12 L CA -0.583 54.237 54.840 -0.034 0.000 0.901 12 L CB -0.470 41.637 42.059 0.079 0.000 1.098 12 L HN -0.054 nan 8.230 nan 0.000 0.456 13 F N 0.250 120.220 119.950 0.033 0.000 2.399 13 F HA 0.632 5.156 4.527 -0.005 0.000 0.342 13 F C 1.085 176.880 175.800 -0.008 0.000 1.106 13 F CA -1.245 56.755 58.000 -0.000 0.000 1.196 13 F CB 0.593 39.580 39.000 -0.022 0.000 1.163 13 F HN -0.001 nan 8.300 nan 0.000 0.547 14 G N 1.699 110.607 108.800 0.180 0.000 2.340 14 G HA2 0.231 4.189 3.960 -0.004 0.000 0.300 14 G HA3 0.231 4.189 3.960 -0.004 0.000 0.300 14 G C -1.451 173.472 174.900 0.038 0.000 1.488 14 G CA -1.332 43.818 45.100 0.084 0.000 0.878 14 G HN 0.660 nan 8.290 nan 0.000 0.618 15 K N 0.722 121.133 120.400 0.018 0.000 2.250 15 K HA 0.403 4.721 4.320 -0.004 0.000 0.277 15 K C 0.080 176.685 176.600 0.008 0.000 1.091 15 K CA 0.487 56.776 56.287 0.004 0.000 1.046 15 K CB -0.548 31.952 32.500 0.001 0.000 0.982 15 K HN 0.758 nan 8.250 nan 0.000 0.429 16 K N 1.896 122.300 120.400 0.006 0.000 2.738 16 K HA 0.088 4.406 4.320 -0.004 0.000 0.278 16 K C -1.686 174.918 176.600 0.006 0.000 1.069 16 K CA -0.948 55.343 56.287 0.008 0.000 0.942 16 K CB 0.426 32.936 32.500 0.016 0.000 1.381 16 K HN 0.190 nan 8.250 nan 0.000 0.399 17 E N 4.046 124.245 120.200 -0.001 0.000 2.046 17 E HA 0.296 4.643 4.350 -0.004 0.000 0.279 17 E C -0.699 175.898 176.600 -0.004 0.000 0.989 17 E CA -0.264 56.134 56.400 -0.005 0.000 0.798 17 E CB 0.763 30.457 29.700 -0.009 0.000 1.086 17 E HN 0.538 nan 8.360 nan 0.000 0.399 18 M N 3.261 122.859 119.600 -0.003 0.000 2.342 18 M HA 0.471 4.949 4.480 -0.004 0.000 0.332 18 M C 0.089 176.361 176.300 -0.047 0.000 1.166 18 M CA -0.781 54.510 55.300 -0.016 0.000 1.086 18 M CB 1.606 34.203 32.600 -0.005 0.000 1.541 18 M HN 0.286 nan 8.290 nan 0.000 0.462 19 R N 1.596 122.061 120.500 -0.058 0.000 2.621 19 R HA 0.702 5.040 4.340 -0.004 0.000 0.284 19 R C -2.053 174.163 176.300 -0.139 0.000 0.998 19 R CA -0.324 55.729 56.100 -0.079 0.000 0.895 19 R CB 1.406 31.715 30.300 0.016 0.000 1.195 19 R HN 0.771 nan 8.270 nan 0.000 0.450 20 I N 5.441 125.850 120.570 -0.268 0.000 2.448 20 I HA 0.284 4.452 4.170 -0.004 0.000 0.281 20 I C -0.639 175.351 176.117 -0.211 0.000 1.027 20 I CA -0.644 60.480 61.300 -0.292 0.000 1.111 20 I CB 1.761 39.415 38.000 -0.578 0.000 1.236 20 I HN 0.470 nan 8.210 nan 0.000 0.452 21 L N 6.637 127.774 121.223 -0.144 0.000 2.319 21 L HA 0.447 4.785 4.340 -0.004 0.000 0.280 21 L C -0.155 176.590 176.870 -0.208 0.000 1.099 21 L CA -0.097 54.607 54.840 -0.227 0.000 0.828 21 L CB 1.112 43.028 42.059 -0.237 0.000 1.150 21 L HN 0.633 nan 8.230 nan 0.000 0.442 22 M N 6.801 126.248 119.600 -0.256 0.000 2.018 22 M HA 0.436 4.914 4.480 -0.004 0.000 0.311 22 M C -1.014 175.065 176.300 -0.368 0.000 0.928 22 M CA -0.609 54.580 55.300 -0.185 0.000 0.911 22 M CB 0.995 33.577 32.600 -0.030 0.000 1.447 22 M HN 0.366 nan 8.290 nan 0.000 0.407 23 V N 1.784 121.439 119.914 -0.433 0.000 3.103 23 V HA 1.157 5.274 4.120 -0.004 0.000 0.318 23 V C -0.089 175.568 176.094 -0.729 0.000 1.114 23 V CA -0.048 61.908 62.300 -0.573 0.000 1.020 23 V CB 1.404 32.881 31.823 -0.578 0.000 1.085 23 V HN 0.965 nan 8.190 nan 0.000 0.446 24 G N 0.189 108.578 108.800 -0.685 0.000 2.316 24 G HA2 0.469 4.427 3.960 -0.004 0.000 0.296 24 G HA3 0.469 4.427 3.960 -0.004 0.000 0.296 24 G C -1.699 173.019 174.900 -0.302 0.000 1.399 24 G CA -0.911 43.716 45.100 -0.789 0.000 0.833 24 G HN 0.831 nan 8.290 nan 0.000 0.565 25 L N 1.538 122.663 121.223 -0.162 0.000 2.474 25 L HA 0.260 4.598 4.340 -0.004 0.000 0.259 25 L C 1.023 177.878 176.870 -0.024 0.000 1.232 25 L CA -0.380 54.448 54.840 -0.020 0.000 0.821 25 L CB 0.274 42.352 42.059 0.032 0.000 1.108 25 L HN 0.748 nan 8.230 nan 0.000 0.495 26 D N 1.073 121.482 120.400 0.016 0.000 2.414 26 D HA 0.227 4.865 4.640 -0.004 0.000 0.242 26 D C 0.514 176.812 176.300 -0.003 0.000 1.129 26 D CA 0.425 54.432 54.000 0.011 0.000 0.885 26 D CB 0.798 41.616 40.800 0.030 0.000 1.198 26 D HN 0.816 nan 8.370 nan 0.000 0.437 27 A N 1.278 124.089 122.820 -0.014 0.000 2.945 27 A HA -0.132 4.186 4.320 -0.004 0.000 0.251 27 A C 1.481 179.051 177.584 -0.023 0.000 1.355 27 A CA 1.040 53.067 52.037 -0.018 0.000 0.905 27 A CB -2.033 16.962 19.000 -0.009 0.000 1.104 27 A HN 1.161 nan 8.150 nan 0.000 0.733 28 A N -1.258 121.541 122.820 -0.035 0.000 2.067 28 A HA 0.489 4.807 4.320 -0.004 0.000 0.217 28 A C 2.452 180.013 177.584 -0.039 0.000 1.156 28 A CA 1.935 53.950 52.037 -0.036 0.000 0.683 28 A CB -0.382 18.579 19.000 -0.065 0.000 0.808 28 A HN 2.720 nan 8.150 nan 0.000 0.455 29 G N -1.122 107.650 108.800 -0.048 0.000 2.151 29 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.140 29 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.140 29 G C 0.746 175.609 174.900 -0.063 0.000 1.020 29 G CA 0.400 45.466 45.100 -0.056 0.000 0.688 29 G HN 0.411 nan 8.290 nan 0.000 0.500 30 K N -0.142 120.222 120.400 -0.061 0.000 2.057 30 K HA -0.009 4.308 4.320 -0.004 0.000 0.206 30 K C 2.424 178.990 176.600 -0.057 0.000 1.050 30 K CA 1.723 57.974 56.287 -0.060 0.000 0.935 30 K CB -0.186 32.264 32.500 -0.082 0.000 0.715 30 K HN 0.268 nan 8.250 nan 0.000 0.439 31 T N 0.632 115.153 114.554 -0.054 0.000 2.951 31 T HA -0.070 4.278 4.350 -0.004 0.000 0.268 31 T C 1.823 176.504 174.700 -0.032 0.000 1.073 31 T CA 1.349 63.420 62.100 -0.047 0.000 1.134 31 T CB -0.143 68.692 68.868 -0.055 0.000 0.884 31 T HN 0.244 nan 8.240 nan 0.000 0.479 32 T N 2.050 116.580 114.554 -0.040 0.000 2.857 32 T HA 0.112 4.460 4.350 -0.004 0.000 0.266 32 T C 1.945 176.622 174.700 -0.037 0.000 1.048 32 T CA 0.696 62.785 62.100 -0.018 0.000 1.139 32 T CB -0.251 68.593 68.868 -0.039 0.000 0.874 32 T HN 0.331 nan 8.240 nan 0.000 0.455 33 I N 0.650 121.163 120.570 -0.093 0.000 2.252 33 I HA -0.105 4.063 4.170 -0.004 0.000 0.245 33 I C 2.316 178.320 176.117 -0.189 0.000 1.102 33 I CA 1.105 62.307 61.300 -0.163 0.000 1.385 33 I CB -0.347 37.560 38.000 -0.155 0.000 1.064 33 I HN 0.197 nan 8.210 nan 0.000 0.414 34 L N -0.468 120.673 121.223 -0.137 0.000 2.017 34 L HA -0.274 4.064 4.340 -0.004 0.000 0.208 34 L C 2.724 179.513 176.870 -0.134 0.000 1.073 34 L CA 1.631 56.363 54.840 -0.178 0.000 0.745 34 L CB -0.659 41.340 42.059 -0.100 0.000 0.894 34 L HN 0.266 nan 8.230 nan 0.000 0.432 35 Y N 0.871 121.068 120.300 -0.171 0.000 2.224 35 Y HA -0.219 4.321 4.550 -0.016 0.000 0.289 35 Y C 2.544 178.350 175.900 -0.156 0.000 1.146 35 Y CA 1.385 59.401 58.100 -0.140 0.000 1.182 35 Y CB -0.031 38.370 38.460 -0.099 0.000 0.983 35 Y HN -0.034 nan 8.280 nan 0.000 0.524 36 K N 0.227 120.517 120.400 -0.184 0.000 2.211 36 K HA -0.087 4.231 4.320 -0.004 0.000 0.203 36 K C 2.025 178.394 176.600 -0.385 0.000 1.050 36 K CA 1.112 57.243 56.287 -0.260 0.000 0.945 36 K CB -0.462 31.919 32.500 -0.199 0.000 0.732 36 K HN 0.426 nan 8.250 nan 0.000 0.451 37 L N 0.553 121.468 121.223 -0.513 0.000 2.141 37 L HA -0.081 4.257 4.340 -0.004 0.000 0.209 37 L C 0.479 177.149 176.870 -0.333 0.000 1.094 37 L CA 0.590 55.020 54.840 -0.684 0.000 0.763 37 L CB -0.473 41.163 42.059 -0.704 0.000 0.908 37 L HN 0.161 nan 8.230 nan 0.000 0.437 38 K N -0.181 120.030 120.400 -0.316 0.000 3.148 38 K HA -0.206 4.112 4.320 -0.004 0.000 0.267 38 K C 0.360 176.842 176.600 -0.196 0.000 0.996 38 K CA -0.058 56.087 56.287 -0.237 0.000 0.737 38 K CB -1.159 31.234 32.500 -0.178 0.000 1.308 38 K HN 0.079 nan 8.250 nan 0.000 0.470 39 L N -0.576 120.484 121.223 -0.272 0.000 2.567 39 L HA 0.222 4.560 4.340 -0.004 0.000 0.225 39 L C 1.220 178.018 176.870 -0.120 0.000 1.119 39 L CA 1.511 56.145 54.840 -0.345 0.000 0.871 39 L CB 0.687 42.430 42.059 -0.527 0.000 1.036 39 L HN 0.619 nan 8.230 nan 0.000 0.459 40 G N -1.297 107.452 108.800 -0.084 0.000 2.362 40 G HA2 0.004 3.962 3.960 -0.004 0.000 0.288 40 G HA3 0.004 3.962 3.960 -0.004 0.000 0.288 40 G C -1.272 173.629 174.900 0.002 0.000 1.305 40 G CA -1.000 44.098 45.100 -0.003 0.000 0.910 40 G HN -0.050 nan 8.290 nan 0.000 0.518 41 E N -0.011 120.209 120.200 0.032 0.000 2.366 41 E HA 0.277 4.624 4.350 -0.004 0.000 0.266 41 E C 0.061 176.686 176.600 0.042 0.000 1.015 41 E CA 0.156 56.582 56.400 0.044 0.000 0.906 41 E CB 1.114 30.840 29.700 0.043 0.000 0.979 41 E HN 0.347 nan 8.360 nan 0.000 0.443 42 I N 4.106 124.705 120.570 0.049 0.000 2.322 42 I HA 0.067 4.234 4.170 -0.004 0.000 0.292 42 I C 0.141 176.273 176.117 0.024 0.000 1.060 42 I CA -0.593 60.727 61.300 0.034 0.000 1.309 42 I CB 0.355 38.373 38.000 0.031 0.000 1.415 42 I HN 0.245 nan 8.210 nan 0.000 0.492 43 V N 3.072 123.001 119.914 0.025 0.000 2.459 43 V HA 0.579 4.696 4.120 -0.004 0.000 0.295 43 V C 0.048 176.147 176.094 0.008 0.000 1.029 43 V CA -0.102 62.209 62.300 0.018 0.000 0.874 43 V CB 1.671 33.510 31.823 0.025 0.000 0.985 43 V HN 0.652 nan 8.190 nan 0.000 0.438 44 T N 4.908 119.459 114.554 -0.005 0.000 2.867 44 T HA 0.755 5.102 4.350 -0.004 0.000 0.282 44 T C 0.136 174.825 174.700 -0.018 0.000 1.000 44 T CA 0.058 62.145 62.100 -0.020 0.000 1.042 44 T CB 1.380 70.231 68.868 -0.028 0.000 0.973 44 T HN 1.248 nan 8.240 nan 0.000 0.465 45 T N -0.602 113.931 114.554 -0.036 0.000 2.883 45 T HA 0.726 5.074 4.350 -0.004 0.000 0.301 45 T C -0.979 173.681 174.700 -0.066 0.000 1.158 45 T CA -0.860 61.224 62.100 -0.028 0.000 1.007 45 T CB 0.976 69.845 68.868 0.002 0.000 1.186 45 T HN 0.426 nan 8.240 nan 0.000 0.499 46 I N 2.853 123.403 120.570 -0.033 0.000 2.464 46 I HA 0.314 4.482 4.170 -0.004 0.000 0.277 46 I C -1.882 174.255 176.117 0.033 0.000 1.040 46 I CA -2.254 59.030 61.300 -0.027 0.000 1.153 46 I CB 2.022 40.023 38.000 0.002 0.000 1.274 46 I HN 0.527 nan 8.210 nan 0.000 0.469 47 P HA -0.037 nan 4.420 nan 0.000 0.216 47 P C -0.013 177.391 177.300 0.173 0.000 1.153 47 P CA 1.282 64.486 63.100 0.174 0.000 0.848 47 P CB 0.274 32.199 31.700 0.376 0.000 0.787 48 T N -1.095 113.599 114.554 0.234 0.000 2.916 48 T HA 0.388 4.736 4.350 -0.004 0.000 0.305 48 T C -0.388 174.395 174.700 0.138 0.000 1.119 48 T CA -0.737 61.450 62.100 0.144 0.000 1.008 48 T CB 1.308 70.234 68.868 0.098 0.000 1.129 48 T HN -0.319 nan 8.240 nan 0.000 0.480 49 I N 2.620 123.234 120.570 0.073 0.000 2.906 49 I HA 0.243 4.411 4.170 -0.004 0.000 0.301 49 I C 1.522 177.687 176.117 0.080 0.000 1.221 49 I CA 1.636 62.971 61.300 0.059 0.000 1.435 49 I CB -0.285 37.733 38.000 0.029 0.000 1.345 49 I HN 1.062 nan 8.210 nan 0.000 0.558 50 G N 5.016 113.868 108.800 0.087 0.000 2.143 50 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.248 50 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.248 50 G C 0.011 175.031 174.900 0.201 0.000 0.991 50 G CA -0.178 44.985 45.100 0.104 0.000 0.689 50 G HN 0.546 nan 8.290 nan 0.000 0.522 51 F N 1.798 121.747 119.950 -0.001 0.000 2.552 51 F HA 0.538 5.063 4.527 -0.003 0.000 0.369 51 F C -0.531 175.264 175.800 -0.009 0.000 1.112 51 F CA -2.391 55.602 58.000 -0.011 0.000 1.129 51 F CB 0.607 39.590 39.000 -0.028 0.000 1.360 51 F HN -0.034 nan 8.300 nan 0.000 0.473 52 N N 4.452 123.050 118.700 -0.170 0.000 2.419 52 N HA 0.404 5.142 4.740 -0.004 0.000 0.264 52 N C -1.072 174.206 175.510 -0.387 0.000 1.031 52 N CA -0.042 52.874 53.050 -0.223 0.000 0.951 52 N CB 2.226 40.670 38.487 -0.071 0.000 1.101 52 N HN 0.247 nan 8.380 nan 0.000 0.488 53 V N 2.478 122.156 119.914 -0.393 0.000 2.444 53 V HA 0.312 4.430 4.120 -0.004 0.000 0.294 53 V C 0.017 176.042 176.094 -0.115 0.000 1.022 53 V CA -0.798 61.319 62.300 -0.305 0.000 0.850 53 V CB 1.867 33.431 31.823 -0.432 0.000 0.992 53 V HN 0.507 nan 8.190 nan 0.000 0.426 54 E N 2.239 122.406 120.200 -0.056 0.000 2.204 54 E HA 0.710 5.058 4.350 -0.004 0.000 0.276 54 E C -0.789 175.820 176.600 0.014 0.000 0.974 54 E CA -0.515 55.873 56.400 -0.021 0.000 0.815 54 E CB 2.073 31.760 29.700 -0.022 0.000 1.119 54 E HN 0.667 nan 8.360 nan 0.000 0.393 55 T N 1.224 115.803 114.554 0.042 0.000 2.916 55 T HA 0.365 4.713 4.350 -0.004 0.000 0.298 55 T C -1.037 173.716 174.700 0.088 0.000 1.031 55 T CA -0.593 61.557 62.100 0.085 0.000 0.993 55 T CB 1.528 70.461 68.868 0.108 0.000 1.045 55 T HN 0.121 nan 8.240 nan 0.000 0.454 56 V N 3.098 123.090 119.914 0.131 0.000 2.444 56 V HA 0.385 4.503 4.120 -0.004 0.000 0.294 56 V C -0.314 175.898 176.094 0.196 0.000 1.022 56 V CA -0.721 61.648 62.300 0.116 0.000 0.850 56 V CB 1.679 33.522 31.823 0.033 0.000 0.992 56 V HN 0.839 nan 8.190 nan 0.000 0.426 57 E N 3.455 123.750 120.200 0.158 0.000 2.134 57 E HA 0.235 4.583 4.350 -0.004 0.000 0.278 57 E C -0.568 176.167 176.600 0.224 0.000 0.959 57 E CA -0.449 56.050 56.400 0.165 0.000 0.783 57 E CB 1.826 31.584 29.700 0.096 0.000 1.095 57 E HN 0.694 nan 8.360 nan 0.000 0.399 58 Y N 4.546 124.905 120.300 0.098 0.000 2.239 58 Y HA 0.121 4.672 4.550 0.001 0.000 0.293 58 Y C 0.858 176.742 175.900 -0.028 0.000 1.126 58 Y CA 1.321 59.472 58.100 0.085 0.000 1.128 58 Y CB 0.504 39.083 38.460 0.199 0.000 1.066 58 Y HN 0.369 nan 8.280 nan 0.000 0.516 59 K N -1.285 118.955 120.400 -0.267 0.000 2.706 59 K HA 0.086 4.404 4.320 -0.004 0.000 0.298 59 K C 1.135 177.589 176.600 -0.243 0.000 1.742 59 K CA 0.303 56.301 56.287 -0.482 0.000 1.045 59 K CB -0.096 31.703 32.500 -1.170 0.000 3.091 59 K HN 0.105 nan 8.250 nan 0.000 0.917 60 N N 1.952 120.513 118.700 -0.233 0.000 2.467 60 N HA 0.028 4.766 4.740 -0.004 0.000 0.184 60 N C 0.346 175.852 175.510 -0.007 0.000 1.106 60 N CA 0.427 53.432 53.050 -0.076 0.000 0.892 60 N CB 0.262 38.731 38.487 -0.030 0.000 0.969 60 N HN 0.259 nan 8.380 nan 0.000 0.454 61 I N 1.109 121.696 120.570 0.028 0.000 2.304 61 I HA 0.137 4.305 4.170 -0.004 0.000 0.291 61 I C -0.126 176.004 176.117 0.022 0.000 1.018 61 I CA -0.395 60.926 61.300 0.035 0.000 1.260 61 I CB 1.286 39.370 38.000 0.140 0.000 1.390 61 I HN -0.117 nan 8.210 nan 0.000 0.475 62 S N 5.955 121.616 115.700 -0.064 0.000 2.451 62 S HA 0.535 5.003 4.470 -0.004 0.000 0.301 62 S C -0.573 173.945 174.600 -0.136 0.000 1.116 62 S CA -0.427 57.772 58.200 -0.001 0.000 1.093 62 S CB 0.617 63.838 63.200 0.034 0.000 1.017 62 S HN 0.285 nan 8.310 nan 0.000 0.482 63 F N 2.635 122.578 119.950 -0.012 0.000 2.313 63 F HA 0.279 4.807 4.527 0.002 0.000 0.369 63 F C 0.920 176.698 175.800 -0.036 0.000 1.109 63 F CA -0.361 57.609 58.000 -0.050 0.000 1.132 63 F CB 0.960 39.907 39.000 -0.088 0.000 1.291 63 F HN 0.311 nan 8.300 nan 0.000 0.496 64 T N 3.777 118.357 114.554 0.043 0.000 2.767 64 T HA 0.590 4.937 4.350 -0.004 0.000 0.288 64 T C -0.309 174.304 174.700 -0.144 0.000 0.963 64 T CA -0.456 61.647 62.100 0.005 0.000 1.019 64 T CB 1.205 70.108 68.868 0.059 0.000 0.923 64 T HN 0.151 nan 8.240 nan 0.000 0.468 65 V N 4.488 124.332 119.914 -0.117 0.000 2.735 65 V HA 0.864 4.982 4.120 -0.004 0.000 0.310 65 V C -1.227 174.813 176.094 -0.091 0.000 1.061 65 V CA -0.833 61.350 62.300 -0.195 0.000 0.913 65 V CB 1.884 33.649 31.823 -0.096 0.000 1.005 65 V HN 1.037 nan 8.190 nan 0.000 0.428 66 W N 1.910 123.089 121.300 -0.202 0.000 3.275 66 W HA 0.662 5.321 4.660 -0.001 0.000 0.306 66 W C -1.421 175.008 176.519 -0.150 0.000 1.259 66 W CA -0.972 56.247 57.345 -0.209 0.000 1.194 66 W CB 0.334 29.620 29.460 -0.289 0.000 1.375 66 W HN 0.434 nan 8.180 nan 0.000 0.564 67 D N 1.008 121.566 120.400 0.263 0.000 2.358 67 D HA 0.461 5.099 4.640 -0.004 0.000 0.244 67 D C -0.839 175.659 176.300 0.329 0.000 1.163 67 D CA -0.147 53.960 54.000 0.179 0.000 0.945 67 D CB 2.047 42.928 40.800 0.135 0.000 1.152 67 D HN 0.300 nan 8.370 nan 0.000 0.451 68 V N -0.298 119.745 119.914 0.214 0.000 2.709 68 V HA 0.630 4.747 4.120 -0.004 0.000 0.308 68 V C -0.255 175.996 176.094 0.261 0.000 1.062 68 V CA 0.058 62.548 62.300 0.317 0.000 0.901 68 V CB 1.542 33.507 31.823 0.236 0.000 1.003 68 V HN 0.812 nan 8.190 nan 0.000 0.425 69 G N 3.815 112.799 108.800 0.306 0.000 3.313 69 G HA2 0.357 4.315 3.960 -0.004 0.000 0.563 69 G HA3 0.357 4.315 3.960 -0.004 0.000 0.563 69 G C -0.119 174.875 174.900 0.158 0.000 1.037 69 G CA 0.010 45.233 45.100 0.206 0.000 0.848 69 G HN 1.561 nan 8.290 nan 0.000 0.416 75 R N 0.482 120.153 120.500 -1.381 0.000 2.634 75 R HA 0.363 4.700 4.340 -0.004 0.000 0.263 75 R C -2.572 173.259 176.300 -0.781 0.000 1.060 75 R CA -1.113 54.232 56.100 -1.258 0.000 0.898 75 R CB 2.262 31.367 30.300 -1.992 0.000 1.253 75 R HN 0.207 nan 8.270 nan 0.000 0.461 76 P HA -0.116 nan 4.420 nan 0.000 0.213 76 P C 1.255 178.446 177.300 -0.182 0.000 1.170 76 P CA 0.519 63.476 63.100 -0.238 0.000 0.893 76 P CB 0.106 31.694 31.700 -0.186 0.000 0.784 77 L N -1.240 119.848 121.223 -0.226 0.000 2.211 77 L HA -0.183 4.155 4.340 -0.004 0.000 0.216 77 L C 1.722 178.654 176.870 0.103 0.000 1.092 77 L CA 1.663 56.454 54.840 -0.082 0.000 0.767 77 L CB -1.452 40.514 42.059 -0.156 0.000 0.894 77 L HN 0.014 nan 8.230 nan 0.000 0.437 78 W N 0.448 121.498 121.300 -0.417 0.000 2.338 78 W HA -0.172 4.488 4.660 -0.001 0.000 0.304 78 W C 2.716 178.704 176.519 -0.884 0.000 1.212 78 W CA 1.551 58.530 57.345 -0.611 0.000 1.264 78 W CB -1.087 28.015 29.460 -0.597 0.000 1.142 78 W HN 0.230 nan 8.180 nan 0.000 0.512 79 R N -0.645 119.667 120.500 -0.314 0.000 2.103 79 R HA -0.253 4.085 4.340 -0.004 0.000 0.242 79 R C 1.904 178.229 176.300 0.042 0.000 1.142 79 R CA 1.996 58.048 56.100 -0.080 0.000 0.960 79 R CB -1.458 28.934 30.300 0.153 0.000 0.858 79 R HN 0.373 nan 8.270 nan 0.000 0.439 80 H N 0.198 119.256 119.070 -0.020 0.000 2.353 80 H HA -0.191 4.363 4.556 -0.004 0.000 0.298 80 H C 1.663 176.971 175.328 -0.034 0.000 1.103 80 H CA 1.877 57.906 56.048 -0.032 0.000 1.293 80 H CB -0.307 29.398 29.762 -0.096 0.000 1.372 80 H HN 0.239 nan 8.280 nan 0.000 0.501 81 Y N -0.516 119.763 120.300 -0.035 0.000 2.145 81 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 81 Y C 2.146 178.116 175.900 0.116 0.000 1.145 81 Y CA 1.343 59.464 58.100 0.034 0.000 1.148 81 Y CB -0.485 38.153 38.460 0.298 0.000 0.981 81 Y HN 0.222 nan 8.280 nan 0.000 0.507 82 F N 0.259 120.407 119.950 0.330 0.000 2.236 82 F HA -0.272 4.253 4.527 -0.005 0.000 0.302 82 F C 1.936 177.795 175.800 0.098 0.000 1.073 82 F CA 1.069 59.195 58.000 0.210 0.000 1.336 82 F CB -1.487 37.648 39.000 0.225 0.000 1.040 82 F HN 0.205 nan 8.300 nan 0.000 0.507 83 Q N -0.509 119.415 119.800 0.207 0.000 2.547 83 Q HA -0.098 4.239 4.340 -0.004 0.000 0.217 83 Q C 1.354 177.373 176.000 0.030 0.000 0.978 83 Q CA 0.526 56.379 55.803 0.084 0.000 0.962 83 Q CB -0.413 28.331 28.738 0.010 0.000 0.990 83 Q HN 0.577 nan 8.270 nan 0.000 0.538 84 N N -0.925 117.807 118.700 0.054 0.000 1.952 84 N HA 0.004 4.742 4.740 -0.004 0.000 0.231 84 N C -0.618 174.918 175.510 0.043 0.000 1.378 84 N CA 0.046 53.111 53.050 0.024 0.000 0.828 84 N CB 1.000 39.477 38.487 -0.017 0.000 1.097 84 N HN -0.034 nan 8.380 nan 0.000 0.476 85 T N 2.251 116.860 114.554 0.091 0.000 2.765 85 T HA 0.047 4.395 4.350 -0.004 0.000 0.284 85 T C 1.066 175.786 174.700 0.033 0.000 0.946 85 T CA 0.191 62.333 62.100 0.071 0.000 1.185 85 T CB 1.294 70.241 68.868 0.132 0.000 0.887 85 T HN 0.155 nan 8.240 nan 0.000 0.532 86 Q N 2.108 121.908 119.800 0.001 0.000 2.204 86 Q HA 0.173 4.511 4.340 -0.004 0.000 0.198 86 Q C 1.204 177.199 176.000 -0.009 0.000 0.946 86 Q CA 0.494 56.293 55.803 -0.008 0.000 0.859 86 Q CB 0.294 29.022 28.738 -0.018 0.000 0.946 86 Q HN 0.763 nan 8.270 nan 0.000 0.474 87 G N 0.602 109.393 108.800 -0.014 0.000 2.620 87 G HA2 0.534 4.492 3.960 -0.004 0.000 0.301 87 G HA3 0.534 4.492 3.960 -0.004 0.000 0.301 87 G C -1.914 172.986 174.900 0.000 0.000 1.347 87 G CA -0.463 44.641 45.100 0.005 0.000 0.971 87 G HN 0.053 nan 8.290 nan 0.000 0.488 88 L N 1.608 122.848 121.223 0.030 0.000 2.341 88 L HA 0.784 5.121 4.340 -0.004 0.000 0.278 88 L C -0.808 176.095 176.870 0.056 0.000 1.005 88 L CA -0.784 54.068 54.840 0.020 0.000 0.818 88 L CB 1.480 43.553 42.059 0.024 0.000 1.259 88 L HN 0.452 nan 8.230 nan 0.000 0.418 89 I N 4.378 124.967 120.570 0.033 0.000 2.493 89 I HA 0.404 4.572 4.170 -0.004 0.000 0.298 89 I C -1.342 174.831 176.117 0.093 0.000 0.998 89 I CA -0.522 60.797 61.300 0.031 0.000 1.137 89 I CB 1.932 39.935 38.000 0.006 0.000 1.310 89 I HN 0.544 nan 8.210 nan 0.000 0.445 90 F N 6.466 126.389 119.950 -0.045 0.000 2.553 90 F HA 0.488 5.013 4.527 -0.003 0.000 0.335 90 F C -0.498 175.323 175.800 0.035 0.000 1.148 90 F CA -0.744 57.243 58.000 -0.022 0.000 0.963 90 F CB 1.485 40.464 39.000 -0.036 0.000 1.217 90 F HN 0.154 nan 8.300 nan 0.000 0.441 91 V N 7.145 127.049 119.914 -0.016 0.000 2.509 91 V HA 0.799 4.917 4.120 -0.004 0.000 0.284 91 V C -1.359 174.768 176.094 0.055 0.000 1.047 91 V CA -0.175 62.191 62.300 0.110 0.000 0.952 91 V CB 1.474 33.366 31.823 0.115 0.000 0.988 91 V HN 0.506 nan 8.190 nan 0.000 0.469 92 V N 4.997 124.991 119.914 0.134 0.000 2.769 92 V HA 0.432 4.550 4.120 -0.004 0.000 0.312 92 V C -0.411 175.721 176.094 0.063 0.000 1.061 92 V CA -0.619 61.752 62.300 0.118 0.000 0.931 92 V CB 1.874 33.794 31.823 0.161 0.000 1.010 92 V HN 0.992 nan 8.190 nan 0.000 0.433 93 D N 2.108 122.535 120.400 0.045 0.000 2.453 93 D HA 0.177 4.815 4.640 -0.004 0.000 0.223 93 D C 1.172 177.490 176.300 0.030 0.000 1.183 93 D CA 0.171 54.187 54.000 0.025 0.000 0.933 93 D CB 1.225 42.035 40.800 0.016 0.000 1.038 93 D HN 0.469 nan 8.370 nan 0.000 0.513 94 S N 2.992 118.709 115.700 0.028 0.000 2.402 94 S HA -0.200 4.268 4.470 -0.004 0.000 0.233 94 S C 1.658 176.268 174.600 0.017 0.000 1.030 94 S CA 0.762 58.976 58.200 0.023 0.000 1.003 94 S CB -0.187 63.024 63.200 0.019 0.000 0.813 94 S HN 0.691 nan 8.310 nan 0.000 0.477 95 N N 0.754 119.462 118.700 0.013 0.000 2.494 95 N HA -0.092 4.646 4.740 -0.004 0.000 0.182 95 N C -0.219 175.298 175.510 0.012 0.000 1.076 95 N CA 0.230 53.286 53.050 0.010 0.000 0.908 95 N CB 0.125 38.616 38.487 0.006 0.000 0.967 95 N HN 0.125 nan 8.380 nan 0.000 0.449 96 D N 1.110 121.519 120.400 0.016 0.000 2.522 96 D HA 0.096 4.734 4.640 -0.004 0.000 0.218 96 D C 0.861 177.174 176.300 0.022 0.000 1.149 96 D CA -0.298 53.713 54.000 0.019 0.000 0.981 96 D CB 0.281 41.094 40.800 0.022 0.000 1.041 96 D HN 0.069 nan 8.370 nan 0.000 0.518 97 R N 1.859 122.369 120.500 0.017 0.000 2.189 97 R HA -0.091 4.246 4.340 -0.004 0.000 0.223 97 R C 1.492 177.802 176.300 0.018 0.000 1.092 97 R CA 0.461 56.571 56.100 0.016 0.000 0.989 97 R CB 0.132 30.439 30.300 0.012 0.000 0.876 97 R HN 0.502 nan 8.270 nan 0.000 0.457 98 E N 0.933 121.144 120.200 0.019 0.000 2.158 98 E HA -0.077 4.271 4.350 -0.004 0.000 0.191 98 E C 0.917 177.533 176.600 0.026 0.000 0.982 98 E CA 0.763 57.175 56.400 0.020 0.000 0.823 98 E CB 0.280 29.991 29.700 0.018 0.000 0.766 98 E HN 0.204 nan 8.360 nan 0.000 0.468 99 R N -0.241 120.279 120.500 0.033 0.000 2.546 99 R HA 0.087 4.425 4.340 -0.004 0.000 0.320 99 R C 1.696 178.030 176.300 0.057 0.000 1.021 99 R CA 0.258 56.385 56.100 0.045 0.000 1.088 99 R CB 0.813 31.142 30.300 0.049 0.000 1.278 99 R HN 0.084 nan 8.270 nan 0.000 0.557 100 V N -1.896 118.046 119.914 0.046 0.000 2.667 100 V HA -0.133 3.985 4.120 -0.004 0.000 0.252 100 V C 1.508 177.624 176.094 0.036 0.000 1.065 100 V CA 1.289 63.618 62.300 0.049 0.000 1.083 100 V CB -0.385 31.456 31.823 0.029 0.000 0.692 100 V HN 0.278 nan 8.190 nan 0.000 0.468 101 N N 0.807 119.524 118.700 0.028 0.000 2.244 101 N HA -0.166 4.572 4.740 -0.004 0.000 0.183 101 N C 1.858 177.387 175.510 0.031 0.000 1.016 101 N CA 1.800 54.860 53.050 0.017 0.000 0.866 101 N CB -0.022 38.474 38.487 0.015 0.000 0.980 101 N HN 0.676 nan 8.380 nan 0.000 0.430 102 E N 1.036 121.269 120.200 0.055 0.000 2.076 102 E HA -0.009 4.339 4.350 -0.004 0.000 0.190 102 E C 2.097 178.771 176.600 0.123 0.000 0.979 102 E CA 0.529 56.979 56.400 0.082 0.000 0.807 102 E CB 0.001 29.755 29.700 0.090 0.000 0.761 102 E HN 0.279 nan 8.360 nan 0.000 0.454 103 A N 1.810 124.720 122.820 0.151 0.000 1.892 103 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 103 A C 2.105 179.733 177.584 0.073 0.000 1.188 103 A CA 1.769 53.970 52.037 0.274 0.000 0.631 103 A CB -0.590 18.580 19.000 0.284 0.000 0.822 103 A HN 0.110 nan 8.150 nan 0.000 0.447 104 R N -0.510 119.977 120.500 -0.020 0.000 2.083 104 R HA -0.161 4.177 4.340 -0.004 0.000 0.237 104 R C 2.065 178.315 176.300 -0.084 0.000 1.137 104 R CA 1.672 57.703 56.100 -0.115 0.000 0.951 104 R CB -0.304 29.948 30.300 -0.080 0.000 0.851 104 R HN 0.606 nan 8.270 nan 0.000 0.434 105 E N 0.441 120.638 120.200 -0.004 0.000 2.023 105 E HA -0.206 4.142 4.350 -0.004 0.000 0.196 105 E C 1.935 178.567 176.600 0.054 0.000 1.003 105 E CA 1.262 57.676 56.400 0.023 0.000 0.809 105 E CB -0.118 29.613 29.700 0.052 0.000 0.755 105 E HN 0.394 nan 8.360 nan 0.000 0.449 106 E N 1.114 121.391 120.200 0.129 0.000 2.058 106 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 106 E C 2.260 178.948 176.600 0.148 0.000 0.997 106 E CA 0.308 56.846 56.400 0.230 0.000 0.801 106 E CB -0.566 29.369 29.700 0.391 0.000 0.746 106 E HN 0.224 nan 8.360 nan 0.000 0.450 107 L N 0.366 121.528 121.223 -0.101 0.000 1.990 107 L HA -0.215 4.122 4.340 -0.004 0.000 0.213 107 L C 2.192 178.946 176.870 -0.193 0.000 1.072 107 L CA 1.548 56.123 54.840 -0.442 0.000 0.755 107 L CB -0.315 41.191 42.059 -0.920 0.000 0.889 107 L HN 0.170 nan 8.230 nan 0.000 0.432 108 M N -0.743 118.771 119.600 -0.143 0.000 2.213 108 M HA -0.206 4.272 4.480 -0.004 0.000 0.263 108 M C 2.222 178.509 176.300 -0.021 0.000 1.062 108 M CA 1.424 56.672 55.300 -0.086 0.000 1.105 108 M CB -1.429 31.127 32.600 -0.073 0.000 1.385 108 M HN 0.280 nan 8.290 nan 0.000 0.417 109 R N -0.731 119.786 120.500 0.030 0.000 2.148 109 R HA -0.075 4.263 4.340 -0.004 0.000 0.223 109 R C 2.057 178.421 176.300 0.108 0.000 1.088 109 R CA 1.012 57.163 56.100 0.085 0.000 0.985 109 R CB 0.011 30.394 30.300 0.138 0.000 0.880 109 R HN 0.200 nan 8.270 nan 0.000 0.451 110 M N -0.050 119.608 119.600 0.097 0.000 2.248 110 M HA 0.013 4.491 4.480 -0.004 0.000 0.265 110 M C 1.694 177.958 176.300 -0.059 0.000 1.079 110 M CA 1.341 56.673 55.300 0.054 0.000 1.150 110 M CB 0.189 32.849 32.600 0.100 0.000 1.366 110 M HN 0.116 nan 8.290 nan 0.000 0.433 111 L N -0.586 120.611 121.223 -0.043 0.000 2.191 111 L HA -0.091 4.247 4.340 -0.004 0.000 0.212 111 L C 2.133 178.991 176.870 -0.020 0.000 1.103 111 L CA 0.917 55.733 54.840 -0.039 0.000 0.769 111 L CB -1.009 41.025 42.059 -0.041 0.000 0.908 111 L HN 0.324 nan 8.230 nan 0.000 0.438 112 A N -1.204 121.608 122.820 -0.012 0.000 2.252 112 A HA -0.008 4.310 4.320 -0.004 0.000 0.207 112 A C 0.802 178.392 177.584 0.010 0.000 1.194 112 A CA 0.336 52.375 52.037 0.003 0.000 0.809 112 A CB -0.291 18.715 19.000 0.011 0.000 0.814 112 A HN 0.154 nan 8.150 nan 0.000 0.482 113 E N 0.737 120.922 120.200 -0.025 0.000 2.200 113 E HA 0.109 4.457 4.350 -0.004 0.000 0.283 113 E C -0.129 176.463 176.600 -0.012 0.000 1.015 113 E CA -0.367 56.019 56.400 -0.023 0.000 0.819 113 E CB 0.770 30.367 29.700 -0.171 0.000 1.081 113 E HN 0.317 nan 8.360 nan 0.000 0.397 114 D N 2.942 123.369 120.400 0.046 0.000 2.158 114 D HA -0.203 4.435 4.640 -0.004 0.000 0.197 114 D C 0.824 177.158 176.300 0.058 0.000 0.995 114 D CA 1.454 55.487 54.000 0.056 0.000 0.846 114 D CB 0.402 41.243 40.800 0.068 0.000 0.941 114 D HN 0.466 nan 8.370 nan 0.000 0.456 115 E N -0.253 119.995 120.200 0.080 0.000 2.371 115 E HA -0.007 4.341 4.350 -0.004 0.000 0.194 115 E C 0.922 177.544 176.600 0.037 0.000 1.012 115 E CA 0.120 56.576 56.400 0.094 0.000 0.860 115 E CB 0.177 29.994 29.700 0.195 0.000 0.811 115 E HN 0.068 nan 8.360 nan 0.000 0.502 116 L N 0.429 121.620 121.223 -0.053 0.000 2.848 116 L HA 0.235 4.573 4.340 -0.004 0.000 0.240 116 L C 1.589 178.440 176.870 -0.032 0.000 1.232 116 L CA 0.384 55.172 54.840 -0.087 0.000 1.031 116 L CB -0.089 41.816 42.059 -0.257 0.000 1.338 116 L HN -0.026 nan 8.230 nan 0.000 0.509 117 R N -0.564 119.942 120.500 0.009 0.000 2.119 117 R HA -0.029 4.309 4.340 -0.004 0.000 0.222 117 R C 0.103 176.414 176.300 0.020 0.000 1.088 117 R CA 1.119 57.248 56.100 0.049 0.000 0.984 117 R CB 0.326 30.674 30.300 0.080 0.000 0.884 117 R HN 0.187 nan 8.270 nan 0.000 0.447 118 D N 0.327 120.731 120.400 0.006 0.000 2.738 118 D HA 0.257 4.895 4.640 -0.004 0.000 0.246 118 D C -1.248 175.045 176.300 -0.011 0.000 1.270 118 D CA 0.038 54.029 54.000 -0.014 0.000 0.833 118 D CB 1.342 42.137 40.800 -0.008 0.000 1.040 118 D HN 0.304 nan 8.370 nan 0.000 0.487 119 A N 0.120 122.939 122.820 -0.002 0.000 2.317 119 A HA 0.555 4.872 4.320 -0.004 0.000 0.327 119 A C 0.073 177.676 177.584 0.032 0.000 1.178 119 A CA -0.586 51.456 52.037 0.007 0.000 0.817 119 A CB 1.018 20.020 19.000 0.004 0.000 1.189 119 A HN 0.064 nan 8.150 nan 0.000 0.489 120 V N 3.492 123.429 119.914 0.038 0.000 2.555 120 V HA 0.133 4.251 4.120 -0.004 0.000 0.286 120 V C 0.370 176.572 176.094 0.179 0.000 1.044 120 V CA -0.065 62.296 62.300 0.101 0.000 1.026 120 V CB 1.019 32.845 31.823 0.005 0.000 0.981 120 V HN 0.765 nan 8.190 nan 0.000 0.480 121 L N 5.977 127.370 121.223 0.284 0.000 2.295 121 L HA 0.607 4.945 4.340 -0.004 0.000 0.285 121 L C -0.892 176.175 176.870 0.328 0.000 1.035 121 L CA -0.645 54.346 54.840 0.251 0.000 0.806 121 L CB 1.558 43.747 42.059 0.217 0.000 1.214 121 L HN 0.590 nan 8.230 nan 0.000 0.426 122 L N 5.954 127.290 121.223 0.189 0.000 2.404 122 L HA 0.479 4.816 4.340 -0.004 0.000 0.272 122 L C -1.225 175.607 176.870 -0.063 0.000 0.980 122 L CA -0.291 54.586 54.840 0.061 0.000 0.836 122 L CB 1.885 43.977 42.059 0.055 0.000 1.238 122 L HN 0.243 nan 8.230 nan 0.000 0.408 123 V N 5.669 125.533 119.914 -0.083 0.000 2.370 123 V HA 0.428 4.546 4.120 -0.004 0.000 0.279 123 V C -0.512 175.575 176.094 -0.012 0.000 1.029 123 V CA -0.264 62.030 62.300 -0.009 0.000 0.870 123 V CB 1.091 32.902 31.823 -0.019 0.000 0.984 123 V HN 0.526 nan 8.190 nan 0.000 0.451 124 F N 3.457 123.443 119.950 0.060 0.000 2.385 124 F HA 0.599 5.138 4.527 0.020 0.000 0.360 124 F C 0.704 176.515 175.800 0.018 0.000 1.122 124 F CA -1.288 56.728 58.000 0.027 0.000 1.090 124 F CB 1.505 40.527 39.000 0.037 0.000 1.150 124 F HN 0.529 nan 8.300 nan 0.000 0.472 125 A N 4.402 127.342 122.820 0.200 0.000 3.016 125 A HA 0.282 4.600 4.320 -0.004 0.000 0.303 125 A C 0.387 178.010 177.584 0.065 0.000 1.507 125 A CA -0.478 51.619 52.037 0.099 0.000 1.196 125 A CB -0.849 18.179 19.000 0.047 0.000 1.169 125 A HN 0.676 nan 8.150 nan 0.000 0.544 126 N N 1.139 119.870 118.700 0.051 0.000 2.317 126 N HA 0.131 4.869 4.740 -0.004 0.000 0.245 126 N C 0.269 175.773 175.510 -0.011 0.000 1.294 126 N CA 0.348 53.389 53.050 -0.016 0.000 0.924 126 N CB 0.128 38.588 38.487 -0.044 0.000 1.186 126 N HN 0.486 nan 8.380 nan 0.000 0.495 127 K N -0.625 119.759 120.400 -0.027 0.000 3.192 127 K HA -0.233 4.085 4.320 -0.004 0.000 0.278 127 K C 0.243 176.838 176.600 -0.008 0.000 1.164 127 K CA 0.372 56.648 56.287 -0.017 0.000 0.816 127 K CB -1.041 31.453 32.500 -0.010 0.000 1.256 127 K HN 0.503 nan 8.250 nan 0.000 0.497 128 Q N 1.416 121.210 119.800 -0.009 0.000 2.364 128 Q HA -0.134 4.204 4.340 -0.004 0.000 0.207 128 Q C 1.523 177.522 176.000 -0.002 0.000 0.970 128 Q CA 2.043 57.845 55.803 -0.001 0.000 0.888 128 Q CB 0.075 28.813 28.738 0.001 0.000 0.951 128 Q HN 0.552 nan 8.270 nan 0.000 0.469 129 D N -1.196 119.201 120.400 -0.006 0.000 2.347 129 D HA -0.115 4.523 4.640 -0.004 0.000 0.215 129 D C 0.048 176.346 176.300 -0.002 0.000 0.976 129 D CA 0.137 54.135 54.000 -0.004 0.000 0.884 129 D CB -0.107 40.689 40.800 -0.007 0.000 0.915 129 D HN 0.271 nan 8.370 nan 0.000 0.526 130 L N 1.062 122.283 121.223 -0.002 0.000 2.367 130 L HA 0.140 4.478 4.340 -0.004 0.000 0.275 130 L C -1.156 175.715 176.870 0.001 0.000 1.129 130 L CA -1.603 53.237 54.840 -0.001 0.000 0.839 130 L CB 0.896 42.955 42.059 -0.001 0.000 1.133 130 L HN -0.257 nan 8.230 nan 0.000 0.453 131 P HA -0.205 nan 4.420 nan 0.000 0.219 131 P C 0.310 177.612 177.300 0.004 0.000 1.158 131 P CA 1.502 64.604 63.100 0.002 0.000 0.895 131 P CB 0.156 31.857 31.700 0.002 0.000 0.792 132 N N -1.068 117.634 118.700 0.004 0.000 2.761 132 N HA 0.321 5.059 4.740 -0.004 0.000 0.317 132 N C -0.705 174.809 175.510 0.006 0.000 1.546 132 N CA -0.144 52.909 53.050 0.005 0.000 1.015 132 N CB 0.103 38.593 38.487 0.005 0.000 1.343 132 N HN 0.012 nan 8.380 nan 0.000 0.504 133 A N 0.788 123.611 122.820 0.006 0.000 2.301 133 A HA 0.502 4.820 4.320 -0.004 0.000 0.298 133 A C 0.707 178.296 177.584 0.008 0.000 1.185 133 A CA -0.450 51.591 52.037 0.007 0.000 0.830 133 A CB 0.480 19.484 19.000 0.005 0.000 1.112 133 A HN 0.330 nan 8.150 nan 0.000 0.508 134 M N 2.656 122.261 119.600 0.009 0.000 2.240 134 M HA 0.061 4.538 4.480 -0.004 0.000 0.317 134 M C 0.736 177.041 176.300 0.008 0.000 1.087 134 M CA 0.044 55.349 55.300 0.009 0.000 1.176 134 M CB 0.205 32.810 32.600 0.009 0.000 1.439 134 M HN 0.898 nan 8.290 nan 0.000 0.452 135 N N 1.425 120.129 118.700 0.008 0.000 2.476 135 N HA 0.422 5.160 4.740 -0.004 0.000 0.276 135 N C 0.273 175.785 175.510 0.003 0.000 1.204 135 N CA -0.387 52.667 53.050 0.007 0.000 0.974 135 N CB 0.400 38.893 38.487 0.009 0.000 1.204 135 N HN 0.690 nan 8.380 nan 0.000 0.543 136 A N -0.235 122.584 122.820 -0.001 0.000 2.084 136 A HA -0.043 4.274 4.320 -0.004 0.000 0.221 136 A C 1.971 179.549 177.584 -0.010 0.000 1.161 136 A CA 2.025 54.053 52.037 -0.014 0.000 0.653 136 A CB -1.216 17.764 19.000 -0.034 0.000 0.802 136 A HN 0.862 nan 8.150 nan 0.000 0.457 137 A N -0.828 121.996 122.820 0.007 0.000 1.935 137 A HA -0.008 4.310 4.320 -0.004 0.000 0.214 137 A C 1.958 179.553 177.584 0.018 0.000 1.178 137 A CA 1.127 53.179 52.037 0.025 0.000 0.640 137 A CB -0.276 18.746 19.000 0.036 0.000 0.825 137 A HN 0.548 nan 8.150 nan 0.000 0.447 138 E N -0.016 120.189 120.200 0.009 0.000 2.028 138 E HA -0.144 4.204 4.350 -0.004 0.000 0.191 138 E C 1.924 178.518 176.600 -0.010 0.000 0.988 138 E CA 1.149 57.551 56.400 0.004 0.000 0.799 138 E CB -0.218 29.485 29.700 0.005 0.000 0.755 138 E HN 0.502 nan 8.360 nan 0.000 0.447 139 I N 1.205 121.766 120.570 -0.016 0.000 2.226 139 I HA -0.214 3.954 4.170 -0.004 0.000 0.245 139 I C 2.389 178.460 176.117 -0.076 0.000 1.100 139 I CA 1.345 62.625 61.300 -0.033 0.000 1.374 139 I CB -1.579 36.410 38.000 -0.019 0.000 1.057 139 I HN 0.087 nan 8.210 nan 0.000 0.413 140 T N 0.706 115.211 114.554 -0.082 0.000 2.759 140 T HA -0.192 4.156 4.350 -0.004 0.000 0.269 140 T C 1.521 176.138 174.700 -0.139 0.000 1.042 140 T CA 1.835 63.840 62.100 -0.158 0.000 1.140 140 T CB -0.250 68.554 68.868 -0.105 0.000 0.864 140 T HN 0.300 nan 8.240 nan 0.000 0.455 141 D N 0.507 120.878 120.400 -0.048 0.000 2.085 141 D HA -0.013 4.625 4.640 -0.004 0.000 0.199 141 D C 2.363 178.634 176.300 -0.048 0.000 0.981 141 D CA 0.762 54.751 54.000 -0.020 0.000 0.834 141 D CB -0.028 40.781 40.800 0.014 0.000 0.992 141 D HN 0.011 nan 8.370 nan 0.000 0.457 142 K N 0.335 120.709 120.400 -0.045 0.000 2.113 142 K HA -0.075 4.243 4.320 -0.004 0.000 0.208 142 K C 2.004 178.559 176.600 -0.076 0.000 1.047 142 K CA 0.695 56.955 56.287 -0.045 0.000 0.928 142 K CB -0.437 32.045 32.500 -0.029 0.000 0.716 142 K HN 0.291 nan 8.250 nan 0.000 0.446 143 L N -0.252 120.901 121.223 -0.117 0.000 2.492 143 L HA 0.048 4.385 4.340 -0.004 0.000 0.223 143 L C 0.946 177.690 176.870 -0.209 0.000 1.132 143 L CA 0.511 55.245 54.840 -0.176 0.000 0.850 143 L CB -0.634 41.286 42.059 -0.232 0.000 0.966 143 L HN 0.312 nan 8.230 nan 0.000 0.454 144 G N 0.984 109.680 108.800 -0.175 0.000 2.323 144 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.292 144 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.292 144 G C 0.776 175.509 174.900 -0.278 0.000 1.040 144 G CA 0.246 45.249 45.100 -0.161 0.000 0.942 144 G HN 0.367 nan 8.290 nan 0.000 0.506 145 L N -0.952 119.992 121.223 -0.467 0.000 2.291 145 L HA 0.023 4.361 4.340 -0.004 0.000 0.214 145 L C 2.375 178.769 176.870 -0.794 0.000 1.120 145 L CA 0.629 54.928 54.840 -0.901 0.000 0.799 145 L CB -0.218 40.956 42.059 -1.475 0.000 0.925 145 L HN 0.331 nan 8.230 nan 0.000 0.446 146 H N -0.558 118.336 119.070 -0.294 0.000 2.563 146 H HA -0.003 4.552 4.556 -0.003 0.000 0.272 146 H C 2.174 177.508 175.328 0.011 0.000 1.005 146 H CA 1.087 57.132 56.048 -0.005 0.000 1.171 146 H CB 0.254 30.049 29.762 0.055 0.000 1.351 146 H HN 0.384 nan 8.280 nan 0.000 0.602 147 S N -0.612 115.105 115.700 0.028 0.000 2.511 147 S HA 0.100 4.568 4.470 -0.004 0.000 0.214 147 S C 1.126 175.738 174.600 0.020 0.000 0.997 147 S CA -0.329 57.889 58.200 0.030 0.000 0.908 147 S CB -0.090 63.102 63.200 -0.013 0.000 0.803 147 S HN 0.137 nan 8.310 nan 0.000 0.504 148 L N 3.388 124.581 121.223 -0.050 0.000 2.436 148 L HA 0.241 4.579 4.340 -0.004 0.000 0.244 148 L C -0.158 176.827 176.870 0.193 0.000 1.396 148 L CA -0.295 54.542 54.840 -0.005 0.000 1.217 148 L CB -0.693 41.243 42.059 -0.206 0.000 1.420 148 L HN 0.274 nan 8.230 nan 0.000 0.434 149 R N 0.172 120.784 120.500 0.187 0.000 2.408 149 R HA 0.272 4.610 4.340 -0.004 0.000 0.308 149 R C 0.384 176.839 176.300 0.258 0.000 1.210 149 R CA -0.330 55.902 56.100 0.221 0.000 1.115 149 R CB -0.033 30.365 30.300 0.162 0.000 1.127 149 R HN 0.417 nan 8.270 nan 0.000 0.523 150 H N 1.309 120.456 119.070 0.128 0.000 1.800 150 H HA -0.016 4.538 4.556 -0.004 0.000 0.116 150 H C -0.701 174.691 175.328 0.107 0.000 0.918 150 H CA 0.066 56.170 56.048 0.092 0.000 0.417 150 H CB 0.471 30.269 29.762 0.061 0.000 0.317 150 H HN 0.536 nan 8.280 nan 0.000 0.211 151 R N 1.573 122.119 120.500 0.077 0.000 2.854 151 R HA 0.369 4.707 4.340 -0.004 0.000 0.271 151 R C -0.851 175.569 176.300 0.200 0.000 0.996 151 R CA -0.767 55.357 56.100 0.041 0.000 0.961 151 R CB 1.233 31.572 30.300 0.066 0.000 1.182 151 R HN -0.027 nan 8.270 nan 0.000 0.479 152 N N 3.139 121.924 118.700 0.143 0.000 2.421 152 N HA 0.076 4.814 4.740 -0.004 0.000 0.260 152 N C -1.072 174.670 175.510 0.387 0.000 1.173 152 N CA -0.421 52.742 53.050 0.187 0.000 0.960 152 N CB 0.302 38.846 38.487 0.095 0.000 1.273 152 N HN 0.608 nan 8.380 nan 0.000 0.497 153 W N 3.585 125.018 121.300 0.221 0.000 2.804 153 W HA 0.612 5.268 4.660 -0.007 0.000 0.352 153 W C -1.471 175.000 176.519 -0.080 0.000 1.153 153 W CA -1.022 56.401 57.345 0.130 0.000 1.119 153 W CB 0.369 29.826 29.460 -0.005 0.000 1.448 153 W HN 0.299 nan 8.180 nan 0.000 0.600 154 Y N 1.256 121.430 120.300 -0.209 0.000 2.583 154 Y HA 0.506 5.054 4.550 -0.004 0.000 0.330 154 Y C -2.030 173.707 175.900 -0.272 0.000 1.185 154 Y CA -1.717 55.936 58.100 -0.746 0.000 1.107 154 Y CB 1.292 38.437 38.460 -2.192 0.000 1.344 154 Y HN 0.554 nan 8.280 nan 0.000 0.463 155 I N 5.354 125.441 120.570 -0.806 0.000 2.436 155 I HA 0.508 4.676 4.170 -0.004 0.000 0.289 155 I C -1.621 174.015 176.117 -0.800 0.000 1.010 155 I CA -0.581 60.396 61.300 -0.537 0.000 1.098 155 I CB 1.403 39.301 38.000 -0.170 0.000 1.266 155 I HN 0.743 nan 8.210 nan 0.000 0.434 156 Q N 6.337 125.898 119.800 -0.398 0.000 2.330 156 Q HA 0.685 5.023 4.340 -0.004 0.000 0.269 156 Q C -1.221 174.838 176.000 0.097 0.000 1.022 156 Q CA -0.515 55.211 55.803 -0.130 0.000 0.796 156 Q CB 2.035 30.862 28.738 0.148 0.000 1.271 156 Q HN 0.741 nan 8.270 nan 0.000 0.450 157 A N 3.145 125.991 122.820 0.043 0.000 2.354 157 A HA 0.727 5.045 4.320 -0.004 0.000 0.269 157 A C -0.088 177.532 177.584 0.060 0.000 1.109 157 A CA 0.403 52.471 52.037 0.052 0.000 0.800 157 A CB 0.268 19.280 19.000 0.020 0.000 1.045 157 A HN 0.911 nan 8.150 nan 0.000 0.489 158 T N -2.285 112.277 114.554 0.012 0.000 2.696 158 T HA 0.571 4.919 4.350 -0.004 0.000 0.291 158 T C -0.779 173.883 174.700 -0.064 0.000 1.095 158 T CA -0.330 61.733 62.100 -0.061 0.000 1.026 158 T CB 1.267 69.982 68.868 -0.254 0.000 1.390 158 T HN 1.678 nan 8.240 nan 0.000 0.513 159 C N 1.265 120.513 119.300 -0.086 0.000 3.027 159 C HA 0.775 5.233 4.460 -0.004 0.000 0.350 159 C C 1.609 176.544 174.990 -0.092 0.000 1.042 159 C CA 0.145 59.123 59.018 -0.066 0.000 1.350 159 C CB -0.616 27.104 27.740 -0.033 0.000 1.809 159 C HN 1.204 nan 8.230 nan 0.000 0.513 160 A N 3.402 126.148 122.820 -0.123 0.000 2.019 160 A HA -0.085 4.233 4.320 -0.004 0.000 0.219 160 A C 2.144 179.682 177.584 -0.076 0.000 1.164 160 A CA 2.661 54.616 52.037 -0.137 0.000 0.644 160 A CB -0.602 18.310 19.000 -0.146 0.000 0.805 160 A HN 1.279 nan 8.150 nan 0.000 0.449 161 T N -1.955 112.569 114.554 -0.050 0.000 2.812 161 T HA -0.122 4.226 4.350 -0.004 0.000 0.264 161 T C 2.066 176.758 174.700 -0.013 0.000 1.042 161 T CA 1.785 63.871 62.100 -0.024 0.000 1.140 161 T CB -0.724 68.134 68.868 -0.018 0.000 0.870 161 T HN 0.690 nan 8.240 nan 0.000 0.445 162 S N 0.770 116.460 115.700 -0.015 0.000 2.470 162 S HA 0.383 4.851 4.470 -0.004 0.000 0.225 162 S C 2.106 176.707 174.600 0.003 0.000 1.006 162 S CA 0.743 58.941 58.200 -0.004 0.000 0.934 162 S CB -0.695 62.504 63.200 -0.002 0.000 0.778 162 S HN 1.310 nan 8.310 nan 0.000 0.517 163 G N 2.058 110.851 108.800 -0.012 0.000 2.175 163 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.244 163 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.244 163 G C -0.271 174.652 174.900 0.038 0.000 0.982 163 G CA 0.152 45.253 45.100 0.002 0.000 0.641 163 G HN 0.875 nan 8.290 nan 0.000 0.527 164 D N 0.145 120.562 120.400 0.029 0.000 2.345 164 D HA 0.468 5.106 4.640 -0.004 0.000 0.247 164 D C 1.279 177.613 176.300 0.057 0.000 1.108 164 D CA 0.564 54.600 54.000 0.061 0.000 0.894 164 D CB 0.892 41.722 40.800 0.049 0.000 1.203 164 D HN 1.408 nan 8.370 nan 0.000 0.430 165 G N 1.747 110.624 108.800 0.128 0.000 2.232 165 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.226 165 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.226 165 G C 1.115 176.156 174.900 0.235 0.000 0.996 165 G CA 0.312 45.507 45.100 0.159 0.000 0.626 165 G HN 0.506 nan 8.290 nan 0.000 0.509 166 L N -0.878 120.446 121.223 0.168 0.000 2.072 166 L HA 0.078 4.416 4.340 -0.004 0.000 0.205 166 L C 2.389 179.580 176.870 0.534 0.000 1.079 166 L CA 1.744 56.711 54.840 0.212 0.000 0.752 166 L CB -0.549 41.536 42.059 0.045 0.000 0.906 166 L HN 0.333 nan 8.230 nan 0.000 0.436 167 Y N 1.566 122.133 120.300 0.445 0.000 2.163 167 Y HA -0.240 4.305 4.550 -0.008 0.000 0.288 167 Y C 2.462 178.526 175.900 0.273 0.000 1.136 167 Y CA 1.770 60.090 58.100 0.366 0.000 1.147 167 Y CB 0.009 38.521 38.460 0.087 0.000 0.987 167 Y HN 0.131 nan 8.280 nan 0.000 0.509 168 E N -0.366 120.050 120.200 0.360 0.000 2.085 168 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 168 E C 2.416 179.197 176.600 0.302 0.000 0.994 168 E CA 1.430 58.000 56.400 0.283 0.000 0.801 168 E CB -0.841 29.031 29.700 0.286 0.000 0.743 168 E HN 0.580 nan 8.360 nan 0.000 0.453 169 G N 0.386 109.438 108.800 0.420 0.000 2.403 169 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.216 169 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.216 169 G C 1.446 176.566 174.900 0.367 0.000 1.154 169 G CA 0.332 45.712 45.100 0.467 0.000 0.784 169 G HN 0.145 nan 8.290 nan 0.000 0.538 170 L N 0.281 121.708 121.223 0.339 0.000 2.395 170 L HA 0.074 4.412 4.340 -0.004 0.000 0.218 170 L C 2.301 179.152 176.870 -0.032 0.000 1.130 170 L CA 0.745 55.739 54.840 0.258 0.000 0.826 170 L CB -0.082 42.228 42.059 0.420 0.000 0.941 170 L HN 0.204 nan 8.230 nan 0.000 0.451 171 D N -0.204 120.113 120.400 -0.139 0.000 2.084 171 D HA -0.263 4.375 4.640 -0.004 0.000 0.196 171 D C 1.957 178.182 176.300 -0.125 0.000 0.985 171 D CA 1.222 55.059 54.000 -0.271 0.000 0.826 171 D CB -0.126 40.517 40.800 -0.260 0.000 0.978 171 D HN 0.249 nan 8.370 nan 0.000 0.456 172 W N 1.231 122.424 121.300 -0.179 0.000 2.301 172 W HA -0.234 4.423 4.660 -0.004 0.000 0.325 172 W C 2.131 178.546 176.519 -0.173 0.000 1.250 172 W CA 1.851 59.053 57.345 -0.238 0.000 1.261 172 W CB -0.739 28.489 29.460 -0.387 0.000 1.157 172 W HN 0.098 nan 8.180 nan 0.000 0.473 173 L N 0.634 121.887 121.223 0.049 0.000 2.043 173 L HA -0.249 4.089 4.340 -0.004 0.000 0.212 173 L C 2.375 179.120 176.870 -0.209 0.000 1.075 173 L CA 2.676 57.462 54.840 -0.090 0.000 0.752 173 L CB -1.522 40.670 42.059 0.221 0.000 0.891 173 L HN 0.215 nan 8.230 nan 0.000 0.432 174 S N -0.191 115.389 115.700 -0.199 0.000 2.368 174 S HA -0.209 4.259 4.470 -0.004 0.000 0.225 174 S C 1.631 176.060 174.600 -0.285 0.000 1.030 174 S CA 1.808 59.844 58.200 -0.273 0.000 0.999 174 S CB -0.252 62.658 63.200 -0.484 0.000 0.844 174 S HN 0.607 nan 8.310 nan 0.000 0.459 175 N N 0.095 118.591 118.700 -0.341 0.000 2.084 175 N HA -0.118 4.620 4.740 -0.004 0.000 0.190 175 N C 2.048 177.330 175.510 -0.380 0.000 1.030 175 N CA 1.410 54.257 53.050 -0.338 0.000 0.849 175 N CB -0.098 38.177 38.487 -0.354 0.000 1.012 175 N HN 0.357 nan 8.380 nan 0.000 0.423 176 Q N 0.556 120.016 119.800 -0.567 0.000 2.077 176 Q HA -0.144 4.194 4.340 -0.004 0.000 0.206 176 Q C 2.078 177.891 176.000 -0.312 0.000 0.989 176 Q CA 1.077 56.553 55.803 -0.543 0.000 0.853 176 Q CB -0.610 27.622 28.738 -0.843 0.000 0.907 176 Q HN 0.352 nan 8.270 nan 0.000 0.418 177 L N 0.621 121.699 121.223 -0.242 0.000 2.083 177 L HA -0.105 4.233 4.340 -0.004 0.000 0.209 177 L C 2.387 179.186 176.870 -0.118 0.000 1.083 177 L CA 1.401 56.160 54.840 -0.135 0.000 0.752 177 L CB -1.076 40.944 42.059 -0.065 0.000 0.899 177 L HN 0.239 nan 8.230 nan 0.000 0.433 178 R N 0.482 120.896 120.500 -0.142 0.000 2.170 178 R HA -0.150 4.188 4.340 -0.004 0.000 0.242 178 R C 0.967 177.202 176.300 -0.108 0.000 1.145 178 R CA 1.555 57.582 56.100 -0.121 0.000 0.984 178 R CB -0.057 30.156 30.300 -0.145 0.000 0.869 178 R HN 0.675 nan 8.270 nan 0.000 0.455 179 N N -1.129 117.495 118.700 -0.127 0.000 2.305 179 N HA -0.062 4.676 4.740 -0.004 0.000 0.248 179 N C 0.938 176.386 175.510 -0.104 0.000 1.290 179 N CA -0.158 52.828 53.050 -0.106 0.000 0.873 179 N CB 0.526 38.946 38.487 -0.111 0.000 1.261 179 N HN 0.175 nan 8.380 nan 0.000 0.504 180 Q N 1.466 121.202 119.800 -0.107 0.000 2.033 180 Q HA 0.113 4.451 4.340 -0.004 0.000 0.196 180 Q C 0.401 176.363 176.000 -0.063 0.000 0.970 180 Q CA 1.102 56.848 55.803 -0.094 0.000 0.828 180 Q CB 0.384 29.066 28.738 -0.095 0.000 0.895 180 Q HN 0.232 nan 8.270 nan 0.000 0.440 181 K N 0.000 120.368 120.400 -0.053 0.000 2.780 181 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 181 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 181 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543