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 2oil_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDYNFVFKVV LIGESGVGKT NLLSRFTRNE FSHDSRTTIG VEFSTRTVML DATA SEQUENCE GTAAVKAQIW DTAGLERYRA ITSAYYRGAV GALLVFDLTK HQTYAVVERW DATA SEQUENCE LKELYDHAEA TIVVMLVGNK SDLSQAREVP TEEARMFAEN NGLLFLETSA DATA SEQUENCE LDSTNVELAF ETVLKEIFAK VSKQ 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.620 176.600 0.034 0.000 1.382 7 E CA 0.000 56.503 56.400 0.171 0.000 0.976 7 E CB 0.000 29.760 29.700 0.101 0.000 0.812 8 D N 1.065 121.511 120.400 0.075 0.000 2.393 8 D HA 0.496 5.136 4.640 0.000 0.000 0.232 8 D C -0.315 176.066 176.300 0.135 0.000 1.192 8 D CA 0.114 54.121 54.000 0.012 0.000 0.882 8 D CB -0.457 40.354 40.800 0.019 0.000 1.038 8 D HN 0.577 nan 8.370 nan 0.000 0.499 9 Y N 0.852 121.143 120.300 -0.015 0.000 2.558 9 Y HA 0.455 5.005 4.550 0.000 0.000 0.333 9 Y C -0.243 175.630 175.900 -0.045 0.000 1.125 9 Y CA -1.017 57.075 58.100 -0.013 0.000 1.039 9 Y CB 0.754 39.206 38.460 -0.014 0.000 1.331 9 Y HN 0.011 nan 8.280 nan 0.000 0.456 10 N N 0.931 119.706 118.700 0.125 0.000 2.397 10 N HA 0.209 4.949 4.740 0.000 0.000 0.190 10 N C -1.107 174.124 175.510 -0.465 0.000 1.099 10 N CA 0.523 53.469 53.050 -0.172 0.000 0.876 10 N CB 0.932 39.349 38.487 -0.117 0.000 1.143 10 N HN 0.527 nan 8.380 nan 0.000 0.468 11 F N 0.378 120.351 119.950 0.038 0.000 2.563 11 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 11 F C -0.206 175.475 175.800 -0.198 0.000 1.076 11 F CA -1.127 56.797 58.000 -0.126 0.000 0.921 11 F CB 1.990 40.715 39.000 -0.458 0.000 1.209 11 F HN -0.417 nan 8.300 nan 0.000 0.462 12 V N 3.101 123.048 119.914 0.055 0.000 2.350 12 V HA 0.376 4.496 4.120 0.000 0.000 0.285 12 V C -1.010 175.196 176.094 0.187 0.000 1.014 12 V CA -0.679 61.619 62.300 -0.002 0.000 0.831 12 V CB 0.920 32.759 31.823 0.028 0.000 1.000 12 V HN 0.429 nan 8.190 nan 0.000 0.433 13 F N 3.424 123.428 119.950 0.091 0.000 2.361 13 F HA 0.478 5.005 4.527 0.000 0.000 0.364 13 F C 0.440 176.250 175.800 0.016 0.000 1.117 13 F CA -1.617 56.420 58.000 0.063 0.000 1.071 13 F CB 1.478 40.530 39.000 0.087 0.000 1.188 13 F HN 0.402 nan 8.300 nan 0.000 0.464 14 K N 3.436 123.915 120.400 0.130 0.000 2.349 14 K HA 0.529 4.849 4.320 0.000 0.000 0.288 14 K C -1.334 175.224 176.600 -0.070 0.000 1.058 14 K CA -0.109 56.141 56.287 -0.061 0.000 0.953 14 K CB 0.598 32.897 32.500 -0.336 0.000 0.997 14 K HN 0.463 nan 8.250 nan 0.000 0.477 15 V N 6.036 125.962 119.914 0.019 0.000 2.483 15 V HA 0.243 4.363 4.120 0.000 0.000 0.297 15 V C -0.395 175.734 176.094 0.059 0.000 1.027 15 V CA -1.017 61.312 62.300 0.049 0.000 0.855 15 V CB 1.387 33.310 31.823 0.166 0.000 0.995 15 V HN 0.647 nan 8.190 nan 0.000 0.424 16 V N 3.973 123.860 119.914 -0.046 0.000 2.612 16 V HA 0.701 4.821 4.120 0.000 0.000 0.301 16 V C -0.412 175.739 176.094 0.096 0.000 1.046 16 V CA -0.722 61.553 62.300 -0.043 0.000 0.946 16 V CB 1.660 33.254 31.823 -0.382 0.000 1.003 16 V HN 0.649 nan 8.190 nan 0.000 0.459 17 L N 5.654 127.000 121.223 0.206 0.000 2.295 17 L HA 0.734 5.074 4.340 0.000 0.000 0.285 17 L C -0.143 176.774 176.870 0.079 0.000 1.035 17 L CA -0.503 54.410 54.840 0.122 0.000 0.806 17 L CB 1.417 43.556 42.059 0.133 0.000 1.214 17 L HN 0.838 nan 8.230 nan 0.000 0.426 18 I N -0.465 120.051 120.570 -0.090 0.000 3.095 18 I HA 1.055 5.226 4.170 0.000 0.000 0.310 18 I C -0.051 175.656 176.117 -0.683 0.000 1.196 18 I CA -0.683 60.400 61.300 -0.362 0.000 0.985 18 I CB 2.473 40.359 38.000 -0.189 0.000 1.250 18 I HN 0.655 nan 8.210 nan 0.000 0.446 19 G N 1.508 109.449 108.800 -1.431 0.000 2.347 19 G HA2 0.065 4.025 3.960 0.000 0.000 0.477 19 G HA3 0.065 4.025 3.960 0.000 0.000 0.477 19 G C -1.357 173.180 174.900 -0.606 0.000 1.349 19 G CA -0.932 43.423 45.100 -1.241 0.000 1.000 19 G HN 0.783 nan 8.290 nan 0.000 0.605 20 E N 0.177 120.316 120.200 -0.102 0.000 2.422 20 E HA 0.371 4.721 4.350 0.000 0.000 0.260 20 E C 1.323 177.967 176.600 0.073 0.000 1.108 20 E CA 0.538 57.037 56.400 0.166 0.000 0.943 20 E CB 0.805 30.625 29.700 0.199 0.000 0.961 20 E HN 0.996 nan 8.360 nan 0.000 0.443 21 S N -0.230 115.535 115.700 0.107 0.000 2.572 21 S HA 0.362 4.832 4.470 0.000 0.000 0.279 21 S C 1.163 175.798 174.600 0.059 0.000 1.341 21 S CA -0.028 58.210 58.200 0.064 0.000 1.043 21 S CB 0.989 64.229 63.200 0.066 0.000 0.887 21 S HN 0.811 nan 8.310 nan 0.000 0.516 22 G N 0.353 109.178 108.800 0.042 0.000 2.176 22 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 22 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 22 G C 0.629 175.559 174.900 0.050 0.000 0.979 22 G CA 0.588 45.717 45.100 0.049 0.000 0.641 22 G HN 1.951 nan 8.290 nan 0.000 0.530 23 V N -2.322 117.614 119.914 0.035 0.000 3.129 23 V HA 0.556 4.676 4.120 0.000 0.000 0.259 23 V C 1.873 177.974 176.094 0.012 0.000 1.116 23 V CA 1.825 64.140 62.300 0.025 0.000 1.127 23 V CB 0.013 31.845 31.823 0.015 0.000 0.742 23 V HN 2.249 nan 8.190 nan 0.000 0.474 24 G N 0.116 108.929 108.800 0.022 0.000 2.151 24 G HA2 -0.182 3.778 3.960 0.000 0.000 0.140 24 G HA3 -0.182 3.778 3.960 0.000 0.000 0.140 24 G C 0.530 175.456 174.900 0.044 0.000 1.020 24 G CA 0.223 45.352 45.100 0.048 0.000 0.688 24 G HN 0.477 nan 8.290 nan 0.000 0.500 25 K N -0.074 120.337 120.400 0.019 0.000 2.026 25 K HA -0.034 4.286 4.320 0.000 0.000 0.208 25 K C 2.521 179.164 176.600 0.072 0.000 1.048 25 K CA 1.832 58.140 56.287 0.034 0.000 0.929 25 K CB -0.330 32.171 32.500 0.001 0.000 0.713 25 K HN 0.264 nan 8.250 nan 0.000 0.439 26 T N 1.612 116.191 114.554 0.041 0.000 2.759 26 T HA -0.100 4.250 4.350 0.000 0.000 0.269 26 T C 1.579 176.301 174.700 0.037 0.000 1.042 26 T CA 1.218 63.336 62.100 0.030 0.000 1.140 26 T CB -0.202 68.659 68.868 -0.012 0.000 0.864 26 T HN 0.217 nan 8.240 nan 0.000 0.455 27 N N 0.803 119.530 118.700 0.044 0.000 2.409 27 N HA 0.119 4.859 4.740 0.000 0.000 0.179 27 N C 1.788 177.410 175.510 0.186 0.000 1.032 27 N CA 0.480 53.590 53.050 0.099 0.000 0.898 27 N CB -0.128 38.436 38.487 0.128 0.000 0.971 27 N HN 0.362 nan 8.380 nan 0.000 0.441 28 L N 0.730 122.063 121.223 0.184 0.000 2.109 28 L HA -0.073 4.268 4.340 0.000 0.000 0.207 28 L C 2.413 179.457 176.870 0.292 0.000 1.086 28 L CA 0.577 55.579 54.840 0.270 0.000 0.760 28 L CB -0.327 41.891 42.059 0.265 0.000 0.910 28 L HN 0.133 nan 8.230 nan 0.000 0.437 29 L N -0.414 120.939 121.223 0.218 0.000 1.994 29 L HA -0.243 4.097 4.340 0.000 0.000 0.208 29 L C 2.824 179.727 176.870 0.054 0.000 1.071 29 L CA 2.001 56.916 54.840 0.124 0.000 0.745 29 L CB -0.198 41.933 42.059 0.120 0.000 0.892 29 L HN 0.408 nan 8.230 nan 0.000 0.431 30 S N -0.639 115.094 115.700 0.055 0.000 2.383 30 S HA -0.226 4.244 4.470 0.000 0.000 0.227 30 S C 2.045 176.665 174.600 0.032 0.000 1.026 30 S CA 0.931 59.142 58.200 0.018 0.000 0.981 30 S CB -0.457 62.742 63.200 -0.002 0.000 0.818 30 S HN 0.456 nan 8.310 nan 0.000 0.472 31 R N 1.003 121.560 120.500 0.095 0.000 2.075 31 R HA 0.069 4.409 4.340 0.000 0.000 0.232 31 R C 1.886 178.226 176.300 0.067 0.000 1.126 31 R CA 1.496 57.657 56.100 0.101 0.000 0.963 31 R CB -1.161 29.230 30.300 0.152 0.000 0.858 31 R HN 0.473 nan 8.270 nan 0.000 0.435 32 F N 0.724 120.595 119.950 -0.132 0.000 2.128 32 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 32 F C 2.131 177.789 175.800 -0.237 0.000 1.100 32 F CA 2.114 59.950 58.000 -0.273 0.000 1.260 32 F CB -0.757 37.759 39.000 -0.806 0.000 1.009 32 F HN 0.225 nan 8.300 nan 0.000 0.476 33 T N -2.163 112.213 114.554 -0.297 0.000 2.978 33 T HA 0.051 4.401 4.350 0.000 0.000 0.262 33 T C 1.863 176.425 174.700 -0.230 0.000 1.063 33 T CA 0.848 62.745 62.100 -0.338 0.000 1.140 33 T CB -0.207 68.564 68.868 -0.161 0.000 0.886 33 T HN 0.339 nan 8.240 nan 0.000 0.470 34 R N 0.113 120.527 120.500 -0.143 0.000 2.531 34 R HA 0.306 4.646 4.340 0.000 0.000 0.316 34 R C 0.317 176.575 176.300 -0.071 0.000 0.955 34 R CA 0.128 56.168 56.100 -0.100 0.000 1.120 34 R CB 0.191 30.450 30.300 -0.070 0.000 1.361 34 R HN 0.296 nan 8.270 nan 0.000 0.534 35 N N 2.238 120.900 118.700 -0.063 0.000 2.735 35 N HA -0.195 4.545 4.740 0.000 0.000 0.248 35 N C -1.346 174.172 175.510 0.013 0.000 1.083 35 N CA 0.948 53.985 53.050 -0.022 0.000 0.703 35 N CB -0.734 37.731 38.487 -0.036 0.000 1.005 35 N HN 0.414 nan 8.380 nan 0.000 0.550 36 E N -0.399 119.816 120.200 0.025 0.000 2.207 36 E HA 0.556 4.906 4.350 0.000 0.000 0.270 36 E C -1.000 175.672 176.600 0.120 0.000 0.927 36 E CA -0.795 55.633 56.400 0.047 0.000 0.799 36 E CB 1.261 30.962 29.700 0.001 0.000 1.172 36 E HN 0.219 nan 8.360 nan 0.000 0.404 37 F N 1.682 121.602 119.950 -0.050 0.000 2.612 37 F HA 0.368 4.895 4.527 0.000 0.000 0.332 37 F C -0.839 174.896 175.800 -0.107 0.000 1.167 37 F CA -0.326 57.623 58.000 -0.084 0.000 0.970 37 F CB 1.120 40.063 39.000 -0.095 0.000 1.234 37 F HN 0.322 nan 8.300 nan 0.000 0.453 38 S N 4.106 119.405 115.700 -0.669 0.000 2.758 38 S HA 0.431 4.901 4.470 0.000 0.000 0.292 38 S C 0.439 174.448 174.600 -0.985 0.000 1.131 38 S CA -0.579 57.276 58.200 -0.574 0.000 0.997 38 S CB 1.261 64.285 63.200 -0.293 0.000 1.111 38 S HN 0.754 nan 8.310 nan 0.000 0.552 39 H N -0.204 118.637 119.070 -0.382 0.000 2.521 39 H HA 0.269 4.825 4.556 -0.000 0.000 0.267 39 H C -0.586 174.640 175.328 -0.171 0.000 0.963 39 H CA 0.268 56.154 56.048 -0.271 0.000 1.175 39 H CB 0.418 30.112 29.762 -0.113 0.000 1.450 39 H HN 0.398 nan 8.280 nan 0.000 0.472 40 D N 1.447 121.837 120.400 -0.018 0.000 2.464 40 D HA 0.213 4.853 4.640 0.000 0.000 0.243 40 D C -0.607 175.655 176.300 -0.063 0.000 1.104 40 D CA -0.103 53.877 54.000 -0.033 0.000 0.883 40 D CB 1.224 42.019 40.800 -0.008 0.000 1.050 40 D HN -0.052 nan 8.370 nan 0.000 0.524 41 S N 1.190 116.838 115.700 -0.086 0.000 2.505 41 S HA 0.428 4.898 4.470 0.000 0.000 0.276 41 S C 0.901 175.464 174.600 -0.062 0.000 1.274 41 S CA -0.671 57.474 58.200 -0.092 0.000 1.053 41 S CB 0.613 63.750 63.200 -0.105 0.000 0.919 41 S HN 0.529 nan 8.310 nan 0.000 0.490 42 R N 1.665 122.130 120.500 -0.059 0.000 2.404 42 R HA 0.434 4.774 4.340 0.000 0.000 0.315 42 R C 0.224 176.491 176.300 -0.054 0.000 1.032 42 R CA -0.088 55.983 56.100 -0.050 0.000 0.992 42 R CB -0.418 29.854 30.300 -0.047 0.000 0.959 42 R HN 0.649 nan 8.270 nan 0.000 0.428 43 T N 1.079 115.603 114.554 -0.049 0.000 2.893 43 T HA 0.581 4.931 4.350 0.000 0.000 0.293 43 T C 0.386 175.056 174.700 -0.051 0.000 1.027 43 T CA 0.259 62.328 62.100 -0.052 0.000 0.988 43 T CB 1.179 70.020 68.868 -0.044 0.000 1.043 43 T HN 0.917 nan 8.240 nan 0.000 0.461 44 T N 2.355 116.872 114.554 -0.062 0.000 2.828 44 T HA 0.485 4.835 4.350 0.000 0.000 0.290 44 T C 0.768 175.440 174.700 -0.047 0.000 1.019 44 T CA -0.782 61.283 62.100 -0.058 0.000 1.031 44 T CB 0.326 69.147 68.868 -0.078 0.000 1.001 44 T HN 0.717 nan 8.240 nan 0.000 0.531 45 I N 1.970 122.518 120.570 -0.037 0.000 2.710 45 I HA 0.376 4.546 4.170 0.000 0.000 0.286 45 I C 1.310 177.411 176.117 -0.027 0.000 1.181 45 I CA 1.594 62.878 61.300 -0.026 0.000 1.430 45 I CB -0.654 37.336 38.000 -0.016 0.000 1.367 45 I HN 1.235 nan 8.210 nan 0.000 0.577 46 G N 5.144 113.930 108.800 -0.022 0.000 2.536 46 G HA2 -0.230 3.730 3.960 0.000 0.000 0.277 46 G HA3 -0.230 3.730 3.960 0.000 0.000 0.277 46 G C -0.394 174.495 174.900 -0.017 0.000 1.155 46 G CA -0.052 45.037 45.100 -0.018 0.000 0.960 46 G HN 0.779 nan 8.290 nan 0.000 0.544 47 V N 2.695 122.615 119.914 0.009 0.000 2.581 47 V HA 0.711 4.831 4.120 0.000 0.000 0.303 47 V C 0.211 176.281 176.094 -0.040 0.000 1.041 47 V CA 0.368 62.702 62.300 0.058 0.000 0.907 47 V CB 1.410 33.369 31.823 0.227 0.000 0.994 47 V HN 1.122 nan 8.190 nan 0.000 0.442 48 E N 3.735 123.892 120.200 -0.071 0.000 2.433 48 E HA 0.744 5.095 4.350 0.000 0.000 0.278 48 E C -1.605 174.817 176.600 -0.296 0.000 0.976 48 E CA -0.827 55.417 56.400 -0.260 0.000 0.793 48 E CB 2.720 32.287 29.700 -0.221 0.000 1.311 48 E HN 0.474 nan 8.360 nan 0.000 0.460 49 F N -0.892 118.747 119.950 -0.518 0.000 2.613 49 F HA 0.838 5.365 4.527 0.000 0.000 0.314 49 F C -1.110 174.527 175.800 -0.271 0.000 1.075 49 F CA -0.841 56.857 58.000 -0.503 0.000 0.945 49 F CB 2.107 40.473 39.000 -1.057 0.000 1.310 49 F HN 0.375 nan 8.300 nan 0.000 0.467 50 S N 0.118 115.887 115.700 0.115 0.000 2.568 50 S HA 0.781 5.251 4.470 0.000 0.000 0.293 50 S C -0.704 173.999 174.600 0.172 0.000 1.089 50 S CA -0.616 57.627 58.200 0.071 0.000 0.945 50 S CB 1.967 65.157 63.200 -0.016 0.000 1.077 50 S HN 0.978 nan 8.310 nan 0.000 0.485 51 T N -0.451 114.163 114.554 0.100 0.000 2.932 51 T HA 0.808 5.158 4.350 0.000 0.000 0.289 51 T C -0.653 174.019 174.700 -0.046 0.000 1.039 51 T CA -0.979 61.156 62.100 0.059 0.000 1.024 51 T CB 1.554 70.449 68.868 0.044 0.000 1.090 51 T HN 0.682 nan 8.240 nan 0.000 0.496 52 R N 0.909 121.372 120.500 -0.061 0.000 2.515 52 R HA 0.466 4.806 4.340 0.000 0.000 0.278 52 R C -1.291 174.955 176.300 -0.089 0.000 1.107 52 R CA -0.381 55.624 56.100 -0.158 0.000 0.945 52 R CB 1.700 31.740 30.300 -0.433 0.000 1.219 52 R HN 0.793 nan 8.270 nan 0.000 0.434 53 T N 3.386 117.885 114.554 -0.091 0.000 2.832 53 T HA 0.396 4.746 4.350 0.000 0.000 0.296 53 T C -0.606 174.076 174.700 -0.030 0.000 0.968 53 T CA -0.242 61.832 62.100 -0.043 0.000 1.107 53 T CB 1.197 70.061 68.868 -0.005 0.000 0.916 53 T HN 0.264 nan 8.240 nan 0.000 0.517 54 V N 4.705 124.625 119.914 0.011 0.000 2.709 54 V HA 0.398 4.518 4.120 0.000 0.000 0.308 54 V C -0.315 175.783 176.094 0.006 0.000 1.062 54 V CA -1.064 61.253 62.300 0.028 0.000 0.901 54 V CB 2.058 33.948 31.823 0.113 0.000 1.003 54 V HN 0.781 nan 8.190 nan 0.000 0.425 55 M N 5.541 125.138 119.600 -0.004 0.000 2.120 55 M HA 0.440 4.920 4.480 0.000 0.000 0.354 55 M C -0.638 175.627 176.300 -0.059 0.000 1.287 55 M CA -0.035 55.248 55.300 -0.028 0.000 1.103 55 M CB 0.464 33.053 32.600 -0.019 0.000 1.623 55 M HN 0.407 nan 8.290 nan 0.000 0.471 56 L N 3.474 124.616 121.223 -0.135 0.000 2.335 56 L HA 0.485 4.825 4.340 0.000 0.000 0.268 56 L C 1.201 177.938 176.870 -0.221 0.000 1.037 56 L CA -0.446 54.265 54.840 -0.214 0.000 0.895 56 L CB 0.307 42.120 42.059 -0.410 0.000 1.266 56 L HN 1.022 nan 8.230 nan 0.000 0.439 57 G N 2.881 111.611 108.800 -0.117 0.000 2.846 57 G HA2 -0.373 3.587 3.960 0.000 0.000 0.317 57 G HA3 -0.373 3.587 3.960 0.000 0.000 0.317 57 G C 0.666 175.534 174.900 -0.054 0.000 1.210 57 G CA 0.762 45.818 45.100 -0.074 0.000 0.972 57 G HN 0.453 nan 8.290 nan 0.000 0.567 58 T N 1.275 115.800 114.554 -0.047 0.000 3.084 58 T HA 0.673 5.023 4.350 0.000 0.000 0.270 58 T C 0.561 175.263 174.700 0.004 0.000 1.008 58 T CA 1.065 63.158 62.100 -0.011 0.000 0.900 58 T CB 0.801 69.678 68.868 0.016 0.000 1.084 58 T HN 1.523 nan 8.240 nan 0.000 0.538 59 A N 1.627 124.414 122.820 -0.054 0.000 2.301 59 A HA 0.817 5.137 4.320 0.000 0.000 0.298 59 A C 0.337 177.914 177.584 -0.012 0.000 1.185 59 A CA -0.710 51.325 52.037 -0.003 0.000 0.830 59 A CB 0.255 19.156 19.000 -0.166 0.000 1.112 59 A HN 0.463 nan 8.150 nan 0.000 0.508 60 A N 2.671 125.547 122.820 0.093 0.000 2.252 60 A HA 0.581 4.901 4.320 0.000 0.000 0.309 60 A C -0.441 177.233 177.584 0.150 0.000 1.285 60 A CA -0.321 51.770 52.037 0.091 0.000 0.900 60 A CB 0.248 19.309 19.000 0.102 0.000 1.157 60 A HN 0.934 nan 8.150 nan 0.000 0.536 61 V N 3.825 123.768 119.914 0.049 0.000 2.409 61 V HA 0.289 4.409 4.120 0.000 0.000 0.291 61 V C 0.284 176.346 176.094 -0.054 0.000 1.020 61 V CA -0.702 61.575 62.300 -0.038 0.000 0.848 61 V CB 1.728 33.441 31.823 -0.184 0.000 0.990 61 V HN 0.889 nan 8.190 nan 0.000 0.430 62 K N 4.372 124.697 120.400 -0.124 0.000 2.250 62 K HA 0.571 4.891 4.320 0.000 0.000 0.285 62 K C 0.152 176.685 176.600 -0.111 0.000 1.097 62 K CA -0.324 55.832 56.287 -0.217 0.000 0.913 62 K CB 0.674 32.792 32.500 -0.637 0.000 1.179 62 K HN 0.830 nan 8.250 nan 0.000 0.462 63 A N 4.467 127.302 122.820 0.026 0.000 2.454 63 A HA 0.079 4.399 4.320 0.000 0.000 0.260 63 A C -0.326 177.332 177.584 0.123 0.000 1.106 63 A CA -0.133 51.998 52.037 0.156 0.000 0.780 63 A CB 0.333 19.514 19.000 0.302 0.000 1.044 63 A HN 0.832 nan 8.150 nan 0.000 0.498 64 Q N 2.531 122.415 119.800 0.140 0.000 2.431 64 Q HA 0.384 4.724 4.340 0.000 0.000 0.249 64 Q C -0.987 175.195 176.000 0.303 0.000 1.025 64 Q CA -0.514 55.360 55.803 0.118 0.000 0.835 64 Q CB 0.679 29.419 28.738 0.003 0.000 1.207 64 Q HN 0.687 nan 8.270 nan 0.000 0.490 65 I N 3.352 124.097 120.570 0.292 0.000 2.312 65 I HA 0.224 4.395 4.170 0.000 0.000 0.291 65 I C -0.415 175.924 176.117 0.369 0.000 1.031 65 I CA -0.383 61.124 61.300 0.344 0.000 1.293 65 I CB -0.161 37.992 38.000 0.254 0.000 1.403 65 I HN 0.530 nan 8.210 nan 0.000 0.484 66 W N 5.076 126.447 121.300 0.119 0.000 2.496 66 W HA 0.497 5.157 4.660 -0.000 0.000 0.327 66 W C 0.069 176.724 176.519 0.226 0.000 1.086 66 W CA -0.009 57.422 57.345 0.144 0.000 1.222 66 W CB 1.045 30.439 29.460 -0.110 0.000 1.304 66 W HN 0.416 nan 8.180 nan 0.000 0.547 67 D N 0.476 121.145 120.400 0.448 0.000 2.655 67 D HA 0.571 5.211 4.640 0.000 0.000 0.229 67 D C -1.187 175.235 176.300 0.203 0.000 1.229 67 D CA -0.217 53.966 54.000 0.306 0.000 0.807 67 D CB 2.140 43.035 40.800 0.159 0.000 1.514 67 D HN 0.200 nan 8.370 nan 0.000 0.444 68 T N 0.251 114.828 114.554 0.038 0.000 2.739 68 T HA 0.669 5.019 4.350 0.000 0.000 0.303 68 T C -0.441 174.214 174.700 -0.075 0.000 1.389 68 T CA 0.274 62.334 62.100 -0.066 0.000 1.001 68 T CB 1.047 69.785 68.868 -0.216 0.000 1.436 68 T HN 0.351 nan 8.240 nan 0.000 0.500 69 A N 0.195 122.976 122.820 -0.065 0.000 2.035 69 A HA 0.568 4.888 4.320 0.000 0.000 0.208 69 A C 1.262 178.830 177.584 -0.027 0.000 1.206 69 A CA 0.824 52.841 52.037 -0.034 0.000 0.773 69 A CB -0.143 18.847 19.000 -0.017 0.000 0.878 69 A HN 1.019 nan 8.150 nan 0.000 0.469 70 G N 0.198 108.963 108.800 -0.058 0.000 3.818 70 G HA2 0.549 4.509 3.960 0.000 0.000 0.338 70 G HA3 0.549 4.509 3.960 0.000 0.000 0.338 70 G C -0.364 174.465 174.900 -0.119 0.000 1.318 70 G CA 0.402 45.471 45.100 -0.051 0.000 1.242 70 G HN 0.887 nan 8.290 nan 0.000 0.493 71 L N 0.788 121.966 121.223 -0.074 0.000 2.290 71 L HA 0.957 5.297 4.340 0.000 0.000 0.284 71 L C 0.118 177.002 176.870 0.023 0.000 1.078 71 L CA -0.850 53.953 54.840 -0.061 0.000 0.815 71 L CB 0.720 42.804 42.059 0.042 0.000 1.162 71 L HN 0.629 nan 8.230 nan 0.000 0.435 72 E N 1.240 121.380 120.200 -0.101 0.000 2.846 72 E HA 0.199 4.549 4.350 0.000 0.000 0.363 72 E C 0.678 177.151 176.600 -0.212 0.000 0.933 72 E CA -0.406 55.913 56.400 -0.136 0.000 0.766 72 E CB 0.861 30.490 29.700 -0.118 0.000 1.404 72 E HN 0.782 nan 8.360 nan 0.000 0.408 73 R N 2.540 122.986 120.500 -0.091 0.000 2.198 73 R HA -0.286 4.054 4.340 0.000 0.000 0.258 73 R C 1.657 177.961 176.300 0.005 0.000 1.173 73 R CA 2.579 58.665 56.100 -0.024 0.000 0.991 73 R CB -0.315 29.990 30.300 0.008 0.000 0.879 73 R HN 0.676 nan 8.270 nan 0.000 0.460 74 Y N -0.377 119.927 120.300 0.007 0.000 2.421 74 Y HA 0.026 4.577 4.550 0.001 0.000 0.292 74 Y C 0.317 176.232 175.900 0.024 0.000 1.136 74 Y CA 0.180 58.289 58.100 0.016 0.000 1.255 74 Y CB -0.420 38.044 38.460 0.006 0.000 0.991 74 Y HN -0.149 nan 8.280 nan 0.000 0.552 75 R N 1.051 121.213 120.500 -0.563 0.000 2.537 75 R HA 0.282 4.622 4.340 0.000 0.000 0.280 75 R C 1.475 177.701 176.300 -0.122 0.000 1.058 75 R CA 0.319 56.163 56.100 -0.426 0.000 1.057 75 R CB 0.816 30.817 30.300 -0.499 0.000 0.973 75 R HN 0.441 nan 8.270 nan 0.000 0.438 76 A N 3.699 126.498 122.820 -0.035 0.000 2.024 76 A HA -0.165 4.156 4.320 0.000 0.000 0.220 76 A C 1.858 179.450 177.584 0.014 0.000 1.164 76 A CA 1.245 53.292 52.037 0.017 0.000 0.643 76 A CB -0.408 18.615 19.000 0.039 0.000 0.806 76 A HN 0.848 nan 8.150 nan 0.000 0.451 77 I N 0.258 120.819 120.570 -0.016 0.000 3.251 77 I HA -0.135 4.035 4.170 0.000 0.000 0.277 77 I C 2.402 178.535 176.117 0.027 0.000 1.268 77 I CA 1.483 62.794 61.300 0.018 0.000 1.449 77 I CB -0.058 37.947 38.000 0.008 0.000 1.083 77 I HN 0.520 nan 8.210 nan 0.000 0.464 78 T N -1.244 113.291 114.554 -0.032 0.000 2.708 78 T HA -0.201 4.149 4.350 0.000 0.000 0.266 78 T C 2.122 176.832 174.700 0.016 0.000 1.037 78 T CA 1.526 63.597 62.100 -0.047 0.000 1.146 78 T CB -0.989 67.804 68.868 -0.125 0.000 0.865 78 T HN 0.513 nan 8.240 nan 0.000 0.435 79 S N 3.288 118.990 115.700 0.003 0.000 2.359 79 S HA -0.129 4.341 4.470 0.000 0.000 0.223 79 S C 2.507 177.193 174.600 0.143 0.000 1.039 79 S CA 1.285 59.573 58.200 0.146 0.000 1.042 79 S CB -1.290 62.029 63.200 0.198 0.000 0.915 79 S HN 0.802 nan 8.310 nan 0.000 0.439 80 A N 0.537 123.422 122.820 0.108 0.000 1.978 80 A HA -0.035 4.285 4.320 0.000 0.000 0.220 80 A C 2.043 179.654 177.584 0.044 0.000 1.170 80 A CA 1.617 53.706 52.037 0.088 0.000 0.636 80 A CB -1.191 17.881 19.000 0.121 0.000 0.810 80 A HN 0.695 nan 8.150 nan 0.000 0.448 81 Y N -0.714 119.546 120.300 -0.066 0.000 2.089 81 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 81 Y C 2.111 177.789 175.900 -0.369 0.000 1.139 81 Y CA 2.091 60.086 58.100 -0.174 0.000 1.123 81 Y CB -0.600 37.700 38.460 -0.266 0.000 0.980 81 Y HN 0.371 nan 8.280 nan 0.000 0.493 82 Y N 0.375 120.597 120.300 -0.131 0.000 2.439 82 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 82 Y C 1.413 177.172 175.900 -0.236 0.000 1.130 82 Y CA 0.988 58.962 58.100 -0.209 0.000 1.254 82 Y CB -0.561 37.895 38.460 -0.007 0.000 1.000 82 Y HN -0.075 nan 8.280 nan 0.000 0.554 83 R N 0.663 121.137 120.500 -0.043 0.000 2.504 83 R HA 0.094 4.434 4.340 0.000 0.000 0.291 83 R C 1.226 177.415 176.300 -0.185 0.000 0.974 83 R CA 1.086 57.147 56.100 -0.064 0.000 1.077 83 R CB -0.295 29.988 30.300 -0.027 0.000 0.926 83 R HN 0.590 nan 8.270 nan 0.000 0.407 84 G N 2.202 110.932 108.800 -0.116 0.000 2.168 84 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 84 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 84 G C 0.160 174.953 174.900 -0.179 0.000 0.977 84 G CA 0.233 45.255 45.100 -0.129 0.000 0.659 84 G HN 0.950 nan 8.290 nan 0.000 0.533 85 A N -0.032 122.658 122.820 -0.216 0.000 2.492 85 A HA 0.603 4.923 4.320 0.000 0.000 0.254 85 A C 1.566 179.080 177.584 -0.117 0.000 1.091 85 A CA 0.764 52.672 52.037 -0.215 0.000 0.768 85 A CB 0.639 19.511 19.000 -0.214 0.000 1.028 85 A HN 1.601 nan 8.150 nan 0.000 0.498 86 V N 0.935 120.777 119.914 -0.119 0.000 3.643 86 V HA 0.550 4.670 4.120 0.000 0.000 0.280 86 V C 0.778 176.791 176.094 -0.134 0.000 1.351 86 V CA 0.559 62.776 62.300 -0.139 0.000 1.073 86 V CB -0.599 31.089 31.823 -0.224 0.000 0.863 86 V HN 1.129 nan 8.190 nan 0.000 0.436 87 G N -0.681 108.064 108.800 -0.092 0.000 2.660 87 G HA2 0.824 4.784 3.960 0.000 0.000 0.294 87 G HA3 0.824 4.784 3.960 0.000 0.000 0.294 87 G C -1.367 173.508 174.900 -0.041 0.000 1.369 87 G CA -0.291 44.771 45.100 -0.063 0.000 0.912 87 G HN 0.943 nan 8.290 nan 0.000 0.479 88 A N 0.239 123.037 122.820 -0.036 0.000 2.517 88 A HA 0.717 5.037 4.320 0.000 0.000 0.297 88 A C -1.712 175.835 177.584 -0.060 0.000 1.050 88 A CA -0.504 51.518 52.037 -0.024 0.000 0.694 88 A CB 1.672 20.675 19.000 0.006 0.000 1.277 88 A HN 0.693 nan 8.150 nan 0.000 0.400 89 L N 2.234 123.406 121.223 -0.085 0.000 2.280 89 L HA 0.485 4.825 4.340 0.000 0.000 0.287 89 L C -0.483 176.333 176.870 -0.089 0.000 1.023 89 L CA -0.378 54.379 54.840 -0.138 0.000 0.819 89 L CB 1.494 43.393 42.059 -0.267 0.000 1.212 89 L HN 0.645 nan 8.230 nan 0.000 0.420 90 L N 6.234 127.427 121.223 -0.050 0.000 2.270 90 L HA 0.490 4.830 4.340 0.000 0.000 0.286 90 L C -0.539 176.322 176.870 -0.015 0.000 1.059 90 L CA -0.170 54.642 54.840 -0.048 0.000 0.839 90 L CB 0.860 42.942 42.059 0.039 0.000 1.221 90 L HN 0.273 nan 8.230 nan 0.000 0.431 91 V N 6.412 126.265 119.914 -0.103 0.000 2.481 91 V HA 0.480 4.600 4.120 0.000 0.000 0.286 91 V C 0.141 176.245 176.094 0.018 0.000 1.042 91 V CA -0.445 61.799 62.300 -0.093 0.000 0.928 91 V CB 0.864 32.608 31.823 -0.131 0.000 0.986 91 V HN 0.664 nan 8.190 nan 0.000 0.462 92 F N 1.000 120.941 119.950 -0.015 0.000 2.618 92 F HA 0.772 5.299 4.527 -0.000 0.000 0.332 92 F C -0.410 175.407 175.800 0.028 0.000 1.061 92 F CA -1.377 56.635 58.000 0.019 0.000 0.974 92 F CB 1.317 40.376 39.000 0.099 0.000 1.310 92 F HN 0.389 nan 8.300 nan 0.000 0.491 93 D N 2.241 122.747 120.400 0.176 0.000 2.396 93 D HA 0.195 4.835 4.640 0.000 0.000 0.225 93 D C 0.770 177.200 176.300 0.217 0.000 1.121 93 D CA -0.526 53.526 54.000 0.087 0.000 0.853 93 D CB 1.272 42.136 40.800 0.108 0.000 1.043 93 D HN 0.709 nan 8.370 nan 0.000 0.500 94 L N 2.436 123.704 121.223 0.075 0.000 2.450 94 L HA 0.039 4.379 4.340 0.000 0.000 0.224 94 L C 1.620 178.589 176.870 0.165 0.000 1.149 94 L CA 1.706 56.673 54.840 0.212 0.000 0.816 94 L CB -1.375 40.736 42.059 0.086 0.000 0.932 94 L HN 0.404 nan 8.230 nan 0.000 0.449 95 T N -4.279 110.348 114.554 0.121 0.000 3.086 95 T HA 0.220 4.570 4.350 0.000 0.000 0.250 95 T C 0.569 175.341 174.700 0.120 0.000 1.074 95 T CA -0.334 61.827 62.100 0.101 0.000 0.988 95 T CB -0.130 68.781 68.868 0.071 0.000 0.988 95 T HN 0.268 nan 8.240 nan 0.000 0.530 96 K N 1.456 121.951 120.400 0.157 0.000 2.621 96 K HA 0.205 4.526 4.320 0.000 0.000 0.233 96 K C 0.125 176.838 176.600 0.189 0.000 0.972 96 K CA -0.609 55.773 56.287 0.159 0.000 0.988 96 K CB 0.890 33.473 32.500 0.139 0.000 1.187 96 K HN 0.192 nan 8.250 nan 0.000 0.471 97 H N 1.679 120.810 119.070 0.102 0.000 2.353 97 H HA -0.206 4.350 4.556 0.000 0.000 0.298 97 H C 1.636 177.030 175.328 0.110 0.000 1.103 97 H CA 2.507 58.613 56.048 0.096 0.000 1.293 97 H CB 0.689 30.486 29.762 0.059 0.000 1.372 97 H HN 0.491 nan 8.280 nan 0.000 0.501 98 Q N 0.232 120.121 119.800 0.149 0.000 2.112 98 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 98 Q C 2.610 178.639 176.000 0.049 0.000 0.987 98 Q CA 2.512 58.370 55.803 0.092 0.000 0.858 98 Q CB -1.099 27.704 28.738 0.109 0.000 0.905 98 Q HN 0.908 nan 8.270 nan 0.000 0.420 99 T N -2.692 111.921 114.554 0.097 0.000 2.962 99 T HA -0.136 4.214 4.350 0.000 0.000 0.270 99 T C 1.540 176.294 174.700 0.089 0.000 1.088 99 T CA 1.348 63.533 62.100 0.141 0.000 1.127 99 T CB -0.490 68.501 68.868 0.204 0.000 0.883 99 T HN 0.675 nan 8.240 nan 0.000 0.493 100 Y N 1.345 121.500 120.300 -0.241 0.000 2.476 100 Y HA 0.568 5.119 4.550 0.000 0.000 0.283 100 Y C 2.526 178.103 175.900 -0.540 0.000 1.109 100 Y CA -0.047 57.677 58.100 -0.628 0.000 1.246 100 Y CB -0.459 37.362 38.460 -1.065 0.000 1.068 100 Y HN 0.246 nan 8.280 nan 0.000 0.552 101 A N 0.090 122.624 122.820 -0.477 0.000 2.015 101 A HA -0.104 4.216 4.320 0.000 0.000 0.219 101 A C 1.819 179.222 177.584 -0.302 0.000 1.163 101 A CA 1.894 53.697 52.037 -0.391 0.000 0.646 101 A CB -1.281 17.642 19.000 -0.127 0.000 0.806 101 A HN 0.480 nan 8.150 nan 0.000 0.448 102 V N -3.103 116.703 119.914 -0.180 0.000 3.577 102 V HA 0.106 4.226 4.120 0.000 0.000 0.294 102 V C 1.770 177.882 176.094 0.031 0.000 1.317 102 V CA 0.592 62.861 62.300 -0.051 0.000 1.169 102 V CB -0.705 31.166 31.823 0.079 0.000 1.011 102 V HN 0.118 nan 8.190 nan 0.000 0.426 103 V N 1.059 120.861 119.914 -0.186 0.000 2.287 103 V HA -0.256 3.864 4.120 0.000 0.000 0.248 103 V C 2.748 178.875 176.094 0.055 0.000 1.053 103 V CA 2.711 64.946 62.300 -0.108 0.000 1.027 103 V CB -0.482 31.032 31.823 -0.514 0.000 0.646 103 V HN 0.638 nan 8.190 nan 0.000 0.447 104 E N -0.397 119.786 120.200 -0.028 0.000 2.097 104 E HA -0.275 4.075 4.350 0.000 0.000 0.196 104 E C 2.452 179.107 176.600 0.092 0.000 1.000 104 E CA 1.497 57.979 56.400 0.136 0.000 0.804 104 E CB -0.173 29.592 29.700 0.108 0.000 0.740 104 E HN 0.533 nan 8.360 nan 0.000 0.454 105 R N -0.482 120.025 120.500 0.012 0.000 2.096 105 R HA -0.137 4.203 4.340 0.000 0.000 0.235 105 R C 1.980 178.231 176.300 -0.081 0.000 1.127 105 R CA 1.454 57.514 56.100 -0.067 0.000 0.968 105 R CB -0.256 29.950 30.300 -0.157 0.000 0.861 105 R HN 0.285 nan 8.270 nan 0.000 0.440 106 W N 0.820 122.119 121.300 -0.002 0.000 2.388 106 W HA -0.074 4.586 4.660 0.000 0.000 0.294 106 W C 1.864 178.366 176.519 -0.028 0.000 1.212 106 W CA 0.668 58.018 57.345 0.008 0.000 1.271 106 W CB -0.194 29.280 29.460 0.023 0.000 1.126 106 W HN 0.032 nan 8.180 nan 0.000 0.535 107 L N 0.599 121.952 121.223 0.218 0.000 2.012 107 L HA -0.289 4.052 4.340 0.000 0.000 0.210 107 L C 2.822 179.711 176.870 0.031 0.000 1.073 107 L CA 2.011 56.891 54.840 0.065 0.000 0.748 107 L CB -1.431 40.757 42.059 0.216 0.000 0.891 107 L HN 0.054 nan 8.230 nan 0.000 0.431 108 K N 0.048 120.510 120.400 0.102 0.000 2.009 108 K HA -0.247 4.073 4.320 0.000 0.000 0.210 108 K C 2.013 178.620 176.600 0.010 0.000 1.049 108 K CA 1.936 58.273 56.287 0.082 0.000 0.929 108 K CB -1.378 31.145 32.500 0.039 0.000 0.714 108 K HN 0.286 nan 8.250 nan 0.000 0.440 109 E N 0.208 120.394 120.200 -0.023 0.000 2.085 109 E HA -0.157 4.194 4.350 0.000 0.000 0.194 109 E C 2.130 178.673 176.600 -0.095 0.000 0.994 109 E CA 1.519 57.906 56.400 -0.022 0.000 0.801 109 E CB -0.473 29.194 29.700 -0.055 0.000 0.743 109 E HN 0.568 nan 8.360 nan 0.000 0.453 110 L N -0.513 120.600 121.223 -0.183 0.000 2.056 110 L HA -0.044 4.296 4.340 0.000 0.000 0.207 110 L C 2.223 178.835 176.870 -0.431 0.000 1.078 110 L CA 2.007 56.571 54.840 -0.461 0.000 0.749 110 L CB -0.649 41.175 42.059 -0.390 0.000 0.901 110 L HN 0.342 nan 8.230 nan 0.000 0.433 111 Y N -0.358 119.883 120.300 -0.098 0.000 2.571 111 Y HA -0.068 4.482 4.550 0.000 0.000 0.294 111 Y C 2.044 177.856 175.900 -0.146 0.000 1.141 111 Y CA 0.567 58.608 58.100 -0.097 0.000 1.308 111 Y CB -0.790 37.635 38.460 -0.059 0.000 1.002 111 Y HN 0.285 nan 8.280 nan 0.000 0.551 112 D N -1.435 118.910 120.400 -0.092 0.000 2.348 112 D HA -0.082 4.558 4.640 0.000 0.000 0.216 112 D C 0.989 176.964 176.300 -0.542 0.000 0.970 112 D CA 1.333 55.151 54.000 -0.303 0.000 0.889 112 D CB -0.011 40.556 40.800 -0.387 0.000 0.912 112 D HN 0.528 nan 8.370 nan 0.000 0.524 113 H N -1.811 117.163 119.070 -0.160 0.000 3.734 113 H HA 0.440 4.996 4.556 -0.000 0.000 0.253 113 H C 0.149 175.424 175.328 -0.088 0.000 1.072 113 H CA 0.147 56.114 56.048 -0.135 0.000 1.147 113 H CB 0.819 30.449 29.762 -0.221 0.000 1.495 113 H HN -0.014 nan 8.280 nan 0.000 0.588 114 A N 0.924 123.732 122.820 -0.020 0.000 2.306 114 A HA 0.424 4.744 4.320 0.000 0.000 0.330 114 A C -0.149 177.477 177.584 0.070 0.000 1.146 114 A CA -0.704 51.352 52.037 0.031 0.000 0.827 114 A CB 0.942 19.942 19.000 -0.000 0.000 1.178 114 A HN 0.102 nan 8.150 nan 0.000 0.490 115 E N 0.682 120.916 120.200 0.056 0.000 2.398 115 E HA 0.240 4.590 4.350 0.000 0.000 0.263 115 E C 1.261 177.914 176.600 0.088 0.000 1.046 115 E CA 0.577 57.007 56.400 0.049 0.000 0.908 115 E CB 1.090 30.798 29.700 0.014 0.000 0.963 115 E HN 0.686 nan 8.360 nan 0.000 0.431 116 A N 2.560 125.405 122.820 0.041 0.000 2.070 116 A HA -0.164 4.156 4.320 0.000 0.000 0.220 116 A C 1.917 179.506 177.584 0.007 0.000 1.159 116 A CA 1.961 53.994 52.037 -0.006 0.000 0.656 116 A CB -0.670 18.266 19.000 -0.107 0.000 0.800 116 A HN 0.662 nan 8.150 nan 0.000 0.453 117 T N -1.866 112.688 114.554 -0.000 0.000 3.113 117 T HA 0.127 4.477 4.350 0.000 0.000 0.263 117 T C 0.806 175.501 174.700 -0.008 0.000 1.143 117 T CA 0.252 62.342 62.100 -0.017 0.000 1.090 117 T CB -0.720 68.126 68.868 -0.037 0.000 0.922 117 T HN 0.410 nan 8.240 nan 0.000 0.521 118 I N 2.663 123.255 120.570 0.036 0.000 2.826 118 I HA 0.047 4.217 4.170 0.000 0.000 0.295 118 I C -0.296 175.839 176.117 0.031 0.000 1.213 118 I CA -0.142 61.171 61.300 0.022 0.000 1.436 118 I CB 0.596 38.627 38.000 0.052 0.000 1.348 118 I HN -0.029 nan 8.210 nan 0.000 0.570 119 V N 8.469 128.369 119.914 -0.023 0.000 2.432 119 V HA 0.155 4.275 4.120 0.000 0.000 0.271 119 V C 0.059 176.151 176.094 -0.003 0.000 1.046 119 V CA -0.359 61.931 62.300 -0.017 0.000 0.945 119 V CB 1.018 32.806 31.823 -0.058 0.000 0.992 119 V HN 0.446 nan 8.190 nan 0.000 0.471 120 V N 6.734 126.668 119.914 0.032 0.000 2.417 120 V HA 0.472 4.592 4.120 0.000 0.000 0.291 120 V C -0.059 176.057 176.094 0.037 0.000 1.024 120 V CA -0.463 61.858 62.300 0.035 0.000 0.861 120 V CB 1.617 33.487 31.823 0.079 0.000 0.985 120 V HN 0.897 nan 8.190 nan 0.000 0.436 121 M N 5.493 125.092 119.600 -0.001 0.000 2.227 121 M HA 0.565 5.045 4.480 0.000 0.000 0.335 121 M C -1.192 175.140 176.300 0.054 0.000 1.053 121 M CA -0.960 54.346 55.300 0.011 0.000 0.973 121 M CB 1.507 34.055 32.600 -0.087 0.000 1.623 121 M HN 0.627 nan 8.290 nan 0.000 0.434 122 L N 6.788 128.127 121.223 0.194 0.000 2.361 122 L HA 0.389 4.729 4.340 0.000 0.000 0.278 122 L C -1.351 175.649 176.870 0.216 0.000 1.113 122 L CA 0.160 55.199 54.840 0.331 0.000 0.849 122 L CB 0.856 43.259 42.059 0.573 0.000 1.155 122 L HN 0.521 nan 8.230 nan 0.000 0.452 123 V N 5.134 125.071 119.914 0.039 0.000 2.378 123 V HA 0.523 4.643 4.120 0.000 0.000 0.288 123 V C 0.699 176.464 176.094 -0.548 0.000 1.016 123 V CA -0.488 61.662 62.300 -0.249 0.000 0.840 123 V CB 1.269 32.930 31.823 -0.270 0.000 0.994 123 V HN 0.889 nan 8.190 nan 0.000 0.431 124 G N 3.223 111.594 108.800 -0.715 0.000 2.448 124 G HA2 0.338 4.298 3.960 0.000 0.000 0.309 124 G HA3 0.338 4.298 3.960 0.000 0.000 0.309 124 G C -0.261 174.288 174.900 -0.584 0.000 1.027 124 G CA -0.231 44.198 45.100 -1.119 0.000 1.104 124 G HN 0.629 nan 8.290 nan 0.000 0.428 125 N N 1.211 119.610 118.700 -0.502 0.000 2.482 125 N HA 0.345 5.085 4.740 0.000 0.000 0.279 125 N C 0.497 175.908 175.510 -0.165 0.000 1.182 125 N CA -0.535 52.358 53.050 -0.261 0.000 0.969 125 N CB 0.556 38.936 38.487 -0.178 0.000 1.201 125 N HN 0.494 nan 8.380 nan 0.000 0.523 126 K N -0.848 119.489 120.400 -0.105 0.000 3.263 126 K HA -0.145 4.175 4.320 0.000 0.000 0.277 126 K C 0.376 176.939 176.600 -0.061 0.000 1.207 126 K CA 0.727 56.977 56.287 -0.061 0.000 0.818 126 K CB -2.308 30.182 32.500 -0.017 0.000 1.313 126 K HN 0.654 nan 8.250 nan 0.000 0.512 127 S N 0.300 115.950 115.700 -0.084 0.000 2.474 127 S HA -0.154 4.316 4.470 0.000 0.000 0.235 127 S C 1.470 176.041 174.600 -0.049 0.000 0.997 127 S CA 1.233 59.393 58.200 -0.067 0.000 0.949 127 S CB -0.146 63.004 63.200 -0.084 0.000 0.766 127 S HN 0.481 nan 8.310 nan 0.000 0.517 128 D N 1.889 122.253 120.400 -0.060 0.000 2.309 128 D HA -0.118 4.522 4.640 0.000 0.000 0.212 128 D C 1.238 177.522 176.300 -0.027 0.000 0.968 128 D CA 0.669 54.639 54.000 -0.051 0.000 0.882 128 D CB -0.308 40.446 40.800 -0.076 0.000 0.918 128 D HN 0.516 nan 8.370 nan 0.000 0.503 129 L N 1.301 122.514 121.223 -0.017 0.000 3.017 129 L HA 0.132 4.472 4.340 0.000 0.000 0.255 129 L C 1.851 178.726 176.870 0.008 0.000 1.247 129 L CA -0.190 54.651 54.840 0.002 0.000 1.038 129 L CB 0.382 42.450 42.059 0.015 0.000 1.380 129 L HN -0.090 nan 8.230 nan 0.000 0.548 130 S N -1.882 113.819 115.700 0.001 0.000 2.465 130 S HA -0.259 4.211 4.470 0.000 0.000 0.241 130 S C 1.890 176.499 174.600 0.015 0.000 1.000 130 S CA 1.480 59.685 58.200 0.009 0.000 0.964 130 S CB -0.210 62.992 63.200 0.004 0.000 0.763 130 S HN 0.495 nan 8.310 nan 0.000 0.512 131 Q N 1.157 120.964 119.800 0.012 0.000 2.170 131 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 131 Q C 1.927 177.939 176.000 0.020 0.000 0.976 131 Q CA 1.222 57.033 55.803 0.014 0.000 0.858 131 Q CB -0.921 27.823 28.738 0.011 0.000 0.907 131 Q HN 0.951 nan 8.270 nan 0.000 0.433 132 A N 0.243 123.077 122.820 0.024 0.000 2.462 132 A HA 0.323 4.643 4.320 0.000 0.000 0.261 132 A C 0.932 178.541 177.584 0.042 0.000 1.323 132 A CA -0.270 51.786 52.037 0.032 0.000 0.913 132 A CB -0.396 18.624 19.000 0.034 0.000 1.028 132 A HN 0.484 nan 8.150 nan 0.000 0.511 133 R N 0.615 121.140 120.500 0.041 0.000 2.570 133 R HA 0.103 4.443 4.340 0.000 0.000 0.277 133 R C -0.114 176.221 176.300 0.060 0.000 1.039 133 R CA 0.533 56.665 56.100 0.054 0.000 1.065 133 R CB 0.282 30.610 30.300 0.045 0.000 0.964 133 R HN 0.466 nan 8.270 nan 0.000 0.428 134 E N 2.465 122.716 120.200 0.085 0.000 2.541 134 E HA 0.096 4.446 4.350 0.000 0.000 0.219 134 E C -0.689 175.981 176.600 0.115 0.000 0.922 134 E CA -0.024 56.435 56.400 0.098 0.000 1.095 134 E CB 1.355 31.137 29.700 0.138 0.000 1.112 134 E HN 0.330 nan 8.360 nan 0.000 0.516 135 V N 3.858 123.817 119.914 0.075 0.000 2.326 135 V HA 0.264 4.384 4.120 0.000 0.000 0.281 135 V C -2.482 173.587 176.094 -0.042 0.000 1.015 135 V CA -2.121 60.145 62.300 -0.056 0.000 0.823 135 V CB 0.849 32.526 31.823 -0.243 0.000 1.009 135 V HN -0.029 nan 8.190 nan 0.000 0.436 136 P HA 0.099 nan 4.420 nan 0.000 0.264 136 P C 1.253 178.541 177.300 -0.021 0.000 1.193 136 P CA 0.308 63.395 63.100 -0.021 0.000 0.763 136 P CB 0.579 32.264 31.700 -0.025 0.000 0.810 137 T N 1.303 115.891 114.554 0.056 0.000 2.653 137 T HA -0.281 4.069 4.350 0.000 0.000 0.268 137 T C 1.997 176.704 174.700 0.011 0.000 1.035 137 T CA 2.386 64.563 62.100 0.129 0.000 1.154 137 T CB -0.799 68.174 68.868 0.175 0.000 0.862 137 T HN 0.616 nan 8.240 nan 0.000 0.441 138 E N 1.490 121.688 120.200 -0.003 0.000 2.058 138 E HA -0.233 4.117 4.350 0.000 0.000 0.194 138 E C 1.874 178.428 176.600 -0.075 0.000 0.997 138 E CA 1.840 58.222 56.400 -0.029 0.000 0.801 138 E CB -0.892 28.805 29.700 -0.004 0.000 0.746 138 E HN 0.821 nan 8.360 nan 0.000 0.450 139 E N -0.238 119.916 120.200 -0.077 0.000 2.038 139 E HA -0.104 4.246 4.350 0.000 0.000 0.195 139 E C 2.411 178.949 176.600 -0.103 0.000 1.000 139 E CA 1.245 57.603 56.400 -0.069 0.000 0.803 139 E CB -0.311 29.339 29.700 -0.084 0.000 0.750 139 E HN 0.482 nan 8.360 nan 0.000 0.448 140 A N 1.478 124.134 122.820 -0.273 0.000 1.908 140 A HA -0.220 4.100 4.320 0.000 0.000 0.218 140 A C 2.245 179.481 177.584 -0.579 0.000 1.181 140 A CA 1.642 53.480 52.037 -0.331 0.000 0.627 140 A CB -0.641 18.195 19.000 -0.274 0.000 0.818 140 A HN 0.257 nan 8.150 nan 0.000 0.445 141 R N -1.451 118.572 120.500 -0.796 0.000 2.070 141 R HA -0.170 4.170 4.340 0.000 0.000 0.233 141 R C 2.180 178.352 176.300 -0.213 0.000 1.137 141 R CA 2.030 57.736 56.100 -0.657 0.000 0.945 141 R CB -0.341 29.780 30.300 -0.298 0.000 0.845 141 R HN 0.473 nan 8.270 nan 0.000 0.430 142 M N -0.047 119.491 119.600 -0.103 0.000 2.080 142 M HA -0.169 4.312 4.480 0.000 0.000 0.260 142 M C 1.833 178.141 176.300 0.013 0.000 1.068 142 M CA 1.626 56.912 55.300 -0.024 0.000 1.109 142 M CB -0.557 32.045 32.600 0.005 0.000 1.342 142 M HN 0.226 nan 8.290 nan 0.000 0.405 143 F N 0.315 120.227 119.950 -0.064 0.000 2.065 143 F HA -0.256 4.271 4.527 0.000 0.000 0.298 143 F C 2.118 177.909 175.800 -0.016 0.000 1.112 143 F CA 2.160 60.148 58.000 -0.019 0.000 1.212 143 F CB -0.817 38.205 39.000 0.036 0.000 0.975 143 F HN 0.210 nan 8.300 nan 0.000 0.476 144 A N -0.075 122.799 122.820 0.089 0.000 1.883 144 A HA -0.279 4.041 4.320 0.000 0.000 0.217 144 A C 2.223 179.785 177.584 -0.036 0.000 1.186 144 A CA 1.870 53.944 52.037 0.061 0.000 0.624 144 A CB -1.183 17.918 19.000 0.168 0.000 0.822 144 A HN 0.636 nan 8.150 nan 0.000 0.444 145 E N -0.018 120.159 120.200 -0.038 0.000 2.085 145 E HA -0.253 4.097 4.350 0.000 0.000 0.194 145 E C 1.326 177.870 176.600 -0.094 0.000 0.994 145 E CA 1.507 57.880 56.400 -0.044 0.000 0.801 145 E CB -0.256 29.428 29.700 -0.026 0.000 0.743 145 E HN 0.537 nan 8.360 nan 0.000 0.453 146 N N 0.672 119.281 118.700 -0.151 0.000 2.520 146 N HA -0.058 4.682 4.740 0.000 0.000 0.185 146 N C 0.446 175.812 175.510 -0.241 0.000 1.068 146 N CA 0.671 53.611 53.050 -0.184 0.000 0.911 146 N CB 0.007 38.374 38.487 -0.200 0.000 0.961 146 N HN 0.288 nan 8.380 nan 0.000 0.446 147 N N -0.577 117.953 118.700 -0.283 0.000 2.197 147 N HA 0.097 4.838 4.740 0.000 0.000 0.228 147 N C 0.301 175.744 175.510 -0.110 0.000 1.212 147 N CA 0.209 53.100 53.050 -0.265 0.000 0.883 147 N CB 1.378 39.567 38.487 -0.497 0.000 1.107 147 N HN 0.101 nan 8.380 nan 0.000 0.519 148 G N 1.659 110.413 108.800 -0.077 0.000 2.249 148 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 148 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 148 G C -0.188 174.727 174.900 0.026 0.000 1.036 148 G CA 0.316 45.401 45.100 -0.026 0.000 0.824 148 G HN 0.256 nan 8.290 nan 0.000 0.504 149 L N -0.645 120.604 121.223 0.042 0.000 2.334 149 L HA 0.663 5.003 4.340 0.000 0.000 0.276 149 L C 1.066 178.005 176.870 0.115 0.000 1.014 149 L CA -1.294 53.606 54.840 0.099 0.000 0.815 149 L CB 1.478 43.630 42.059 0.156 0.000 1.268 149 L HN -0.018 nan 8.230 nan 0.000 0.428 150 L N 1.666 122.953 121.223 0.107 0.000 2.476 150 L HA 0.347 4.687 4.340 0.000 0.000 0.255 150 L C -0.682 176.322 176.870 0.223 0.000 1.218 150 L CA 0.169 55.080 54.840 0.118 0.000 0.819 150 L CB 0.446 42.532 42.059 0.045 0.000 1.119 150 L HN 0.407 nan 8.230 nan 0.000 0.485 151 F N 1.445 121.414 119.950 0.031 0.000 2.596 151 F HA 0.741 5.267 4.527 -0.000 0.000 0.311 151 F C -1.356 174.451 175.800 0.013 0.000 1.116 151 F CA -0.598 57.433 58.000 0.052 0.000 0.957 151 F CB 1.209 40.266 39.000 0.094 0.000 1.250 151 F HN 0.157 nan 8.300 nan 0.000 0.444 152 L N 4.045 124.663 121.223 -1.007 0.000 2.622 152 L HA 0.410 4.750 4.340 0.000 0.000 0.258 152 L C -1.312 174.961 176.870 -0.996 0.000 0.996 152 L CA -0.869 53.434 54.840 -0.896 0.000 0.858 152 L CB 2.802 44.614 42.059 -0.413 0.000 1.449 152 L HN 0.551 nan 8.230 nan 0.000 0.411 153 E N 0.814 120.624 120.200 -0.651 0.000 2.191 153 E HA 0.553 4.903 4.350 0.000 0.000 0.278 153 E C -0.938 175.495 176.600 -0.278 0.000 0.972 153 E CA -0.490 55.664 56.400 -0.411 0.000 0.804 153 E CB 2.296 31.854 29.700 -0.236 0.000 1.110 153 E HN 0.602 nan 8.360 nan 0.000 0.394 154 T N -1.219 113.189 114.554 -0.244 0.000 2.887 154 T HA 0.543 4.893 4.350 0.000 0.000 0.292 154 T C -0.454 174.163 174.700 -0.137 0.000 1.087 154 T CA -0.962 61.036 62.100 -0.170 0.000 1.009 154 T CB 1.792 70.564 68.868 -0.159 0.000 1.203 154 T HN 0.236 nan 8.240 nan 0.000 0.518 155 S N -0.376 115.259 115.700 -0.108 0.000 2.756 155 S HA 0.592 5.062 4.470 0.000 0.000 0.303 155 S C 1.130 175.658 174.600 -0.119 0.000 1.135 155 S CA -0.222 57.907 58.200 -0.119 0.000 1.066 155 S CB 0.685 63.809 63.200 -0.128 0.000 1.008 155 S HN 1.121 nan 8.310 nan 0.000 0.482 156 A N 4.877 127.637 122.820 -0.099 0.000 2.015 156 A HA 0.052 4.372 4.320 0.000 0.000 0.219 156 A C 1.860 179.236 177.584 -0.348 0.000 1.163 156 A CA 1.310 53.312 52.037 -0.058 0.000 0.646 156 A CB -0.599 18.483 19.000 0.137 0.000 0.806 156 A HN 0.916 nan 8.150 nan 0.000 0.448 157 L N 0.125 120.935 121.223 -0.687 0.000 2.023 157 L HA -0.132 4.209 4.340 0.000 0.000 0.205 157 L C 1.785 178.351 176.870 -0.507 0.000 1.073 157 L CA 2.319 56.496 54.840 -1.106 0.000 0.745 157 L CB -0.244 41.265 42.059 -0.917 0.000 0.900 157 L HN 0.539 nan 8.230 nan 0.000 0.435 158 D N -2.180 118.044 120.400 -0.292 0.000 2.340 158 D HA 0.033 4.673 4.640 0.000 0.000 0.217 158 D C 0.968 177.202 176.300 -0.109 0.000 1.081 158 D CA 0.672 54.571 54.000 -0.168 0.000 0.842 158 D CB 0.591 41.318 40.800 -0.121 0.000 0.934 158 D HN 0.305 nan 8.370 nan 0.000 0.511 159 S N -1.828 113.809 115.700 -0.105 0.000 2.608 159 S HA -0.215 4.255 4.470 0.000 0.000 0.256 159 S C 0.495 175.080 174.600 -0.025 0.000 1.270 159 S CA 1.199 59.376 58.200 -0.039 0.000 1.465 159 S CB -2.315 60.874 63.200 -0.019 0.000 1.833 159 S HN 0.547 nan 8.310 nan 0.000 0.641 160 T N 3.553 118.077 114.554 -0.049 0.000 2.750 160 T HA 0.115 4.465 4.350 0.000 0.000 0.277 160 T C 0.863 175.535 174.700 -0.045 0.000 0.996 160 T CA 0.897 62.969 62.100 -0.046 0.000 1.195 160 T CB -0.176 68.656 68.868 -0.060 0.000 0.963 160 T HN 0.519 nan 8.240 nan 0.000 0.516 161 N N 1.194 119.877 118.700 -0.029 0.000 2.863 161 N HA -0.175 4.565 4.740 0.000 0.000 0.245 161 N C 1.101 176.602 175.510 -0.015 0.000 1.001 161 N CA 0.877 53.903 53.050 -0.039 0.000 0.901 161 N CB -1.616 36.815 38.487 -0.094 0.000 1.124 161 N HN 0.458 nan 8.380 nan 0.000 0.582 162 V N 0.575 120.517 119.914 0.045 0.000 2.307 162 V HA -0.162 3.958 4.120 0.000 0.000 0.245 162 V C 2.223 178.476 176.094 0.266 0.000 1.045 162 V CA 2.031 64.418 62.300 0.145 0.000 1.024 162 V CB -0.229 31.707 31.823 0.189 0.000 0.651 162 V HN 0.347 nan 8.190 nan 0.000 0.449 163 E N -0.341 120.011 120.200 0.253 0.000 2.072 163 E HA -0.229 4.121 4.350 0.000 0.000 0.191 163 E C 2.146 178.865 176.600 0.199 0.000 0.985 163 E CA 1.250 57.852 56.400 0.336 0.000 0.801 163 E CB -0.161 29.691 29.700 0.253 0.000 0.750 163 E HN 0.396 nan 8.360 nan 0.000 0.452 164 L N 1.000 122.279 121.223 0.094 0.000 2.012 164 L HA -0.181 4.159 4.340 0.000 0.000 0.210 164 L C 2.200 179.050 176.870 -0.033 0.000 1.073 164 L CA 2.033 56.890 54.840 0.028 0.000 0.748 164 L CB -0.647 41.410 42.059 -0.004 0.000 0.891 164 L HN 0.039 nan 8.230 nan 0.000 0.431 165 A N -0.525 122.240 122.820 -0.093 0.000 1.859 165 A HA -0.287 4.033 4.320 0.000 0.000 0.218 165 A C 2.144 179.538 177.584 -0.316 0.000 1.209 165 A CA 2.448 54.337 52.037 -0.246 0.000 0.639 165 A CB -1.378 17.403 19.000 -0.365 0.000 0.835 165 A HN 0.463 nan 8.150 nan 0.000 0.450 166 F N -0.047 119.711 119.950 -0.320 0.000 2.134 166 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 166 F C 2.512 178.172 175.800 -0.233 0.000 1.097 166 F CA 1.875 59.582 58.000 -0.487 0.000 1.264 166 F CB -0.468 37.677 39.000 -1.426 0.000 1.001 166 F HN 0.312 nan 8.300 nan 0.000 0.479 167 E N -0.616 119.623 120.200 0.065 0.000 2.150 167 E HA -0.150 4.200 4.350 0.000 0.000 0.193 167 E C 2.094 178.720 176.600 0.044 0.000 0.985 167 E CA 1.643 58.101 56.400 0.096 0.000 0.814 167 E CB -0.258 29.512 29.700 0.117 0.000 0.752 167 E HN 0.333 nan 8.360 nan 0.000 0.466 168 T N 0.438 114.991 114.554 -0.001 0.000 2.777 168 T HA -0.103 4.247 4.350 0.000 0.000 0.266 168 T C 2.077 176.768 174.700 -0.016 0.000 1.040 168 T CA 0.814 62.906 62.100 -0.013 0.000 1.141 168 T CB -0.140 68.705 68.868 -0.039 0.000 0.868 168 T HN -0.023 nan 8.240 nan 0.000 0.444 169 V N 1.734 121.619 119.914 -0.048 0.000 2.261 169 V HA -0.132 3.989 4.120 0.000 0.000 0.246 169 V C 2.497 178.598 176.094 0.011 0.000 1.047 169 V CA 1.564 63.837 62.300 -0.044 0.000 1.015 169 V CB -0.704 31.060 31.823 -0.099 0.000 0.642 169 V HN 0.434 nan 8.190 nan 0.000 0.446 170 L N -0.572 120.698 121.223 0.078 0.000 2.079 170 L HA -0.219 4.121 4.340 0.000 0.000 0.210 170 L C 2.538 179.524 176.870 0.193 0.000 1.081 170 L CA 1.729 56.690 54.840 0.201 0.000 0.752 170 L CB -0.685 41.532 42.059 0.263 0.000 0.896 170 L HN 0.290 nan 8.230 nan 0.000 0.433 171 K N -0.214 120.251 120.400 0.108 0.000 2.057 171 K HA -0.208 4.112 4.320 0.000 0.000 0.206 171 K C 2.090 178.754 176.600 0.106 0.000 1.050 171 K CA 1.302 57.648 56.287 0.097 0.000 0.935 171 K CB -0.059 32.467 32.500 0.044 0.000 0.715 171 K HN 0.105 nan 8.250 nan 0.000 0.439 172 E N 1.395 121.623 120.200 0.046 0.000 2.051 172 E HA -0.138 4.212 4.350 0.000 0.000 0.192 172 E C 1.742 178.319 176.600 -0.038 0.000 0.991 172 E CA 1.148 57.553 56.400 0.009 0.000 0.799 172 E CB -0.133 29.560 29.700 -0.011 0.000 0.748 172 E HN 0.197 nan 8.360 nan 0.000 0.449 173 I N -0.002 120.503 120.570 -0.109 0.000 2.118 173 I HA -0.286 3.884 4.170 0.000 0.000 0.241 173 I C 2.203 178.151 176.117 -0.281 0.000 1.070 173 I CA 1.509 62.615 61.300 -0.324 0.000 1.327 173 I CB -0.446 37.135 38.000 -0.698 0.000 1.034 173 I HN 0.160 nan 8.210 nan 0.000 0.405 174 F N 1.611 121.450 119.950 -0.185 0.000 2.069 174 F HA -0.283 4.244 4.527 0.000 0.000 0.298 174 F C 2.543 178.285 175.800 -0.097 0.000 1.113 174 F CA 1.608 59.569 58.000 -0.064 0.000 1.214 174 F CB -0.433 38.574 39.000 0.011 0.000 0.978 174 F HN 0.034 nan 8.300 nan 0.000 0.474 175 A N 0.349 123.251 122.820 0.137 0.000 1.881 175 A HA -0.363 3.957 4.320 0.000 0.000 0.219 175 A C 2.292 179.821 177.584 -0.092 0.000 1.215 175 A CA 2.465 54.519 52.037 0.028 0.000 0.648 175 A CB -1.200 17.835 19.000 0.058 0.000 0.832 175 A HN 0.510 nan 8.150 nan 0.000 0.455 176 K N -0.506 119.835 120.400 -0.097 0.000 1.991 176 K HA -0.159 4.161 4.320 0.000 0.000 0.212 176 K C 1.950 178.468 176.600 -0.138 0.000 1.049 176 K CA 2.229 58.449 56.287 -0.111 0.000 0.932 176 K CB -0.451 31.978 32.500 -0.117 0.000 0.717 176 K HN 0.521 nan 8.250 nan 0.000 0.441 177 V N -1.373 118.426 119.914 -0.192 0.000 2.759 177 V HA -0.129 3.991 4.120 0.000 0.000 0.256 177 V C 1.742 177.751 176.094 -0.141 0.000 1.080 177 V CA 2.054 64.268 62.300 -0.143 0.000 1.101 177 V CB -0.266 31.502 31.823 -0.092 0.000 0.698 177 V HN 0.190 nan 8.190 nan 0.000 0.477 178 S N 0.108 115.648 115.700 -0.267 0.000 2.442 178 S HA -0.045 4.425 4.470 0.000 0.000 0.236 178 S C 1.760 176.298 174.600 -0.104 0.000 1.007 178 S CA 1.532 59.591 58.200 -0.235 0.000 0.965 178 S CB -0.302 62.688 63.200 -0.351 0.000 0.773 178 S HN 0.719 nan 8.310 nan 0.000 0.504 179 K N 0.475 120.822 120.400 -0.088 0.000 2.358 179 K HA 0.205 4.525 4.320 0.000 0.000 0.197 179 K C 0.647 177.225 176.600 -0.038 0.000 1.025 179 K CA -0.012 56.244 56.287 -0.051 0.000 1.104 179 K CB 0.321 32.793 32.500 -0.047 0.000 0.855 179 K HN 0.426 nan 8.250 nan 0.000 0.531 180 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 180 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 180 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 180 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481