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 1aw9_1_A DATA FIRST_RESID 2 DATA SEQUENCE APLKLYGMPL SPNVVRVATV LNEKGLDFEI VPVDLTTGAH KQPDFLALNP DATA SEQUENCE FGQIPALVDG DEVLFESRAI NRYIASKYAS EGTDLLPATA SAAKLEVWLE DATA SEQUENCE VESHHFYPNA SPLVFQLLVR PLLGGAPDAA VVDKHAEQLA KVLDVYEAHL DATA SEQUENCE ARNKYLAGDE FTLADANHAS YLLYLSKTPK AGLVAARPHV KAWWEAIVAR DATA SEQUENCE PAFQKTVAAI PLPPPP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.086 52.037 0.082 0.000 0.836 2 A CB 0.000 19.049 19.000 0.081 0.000 0.831 3 P HA -0.039 nan 4.420 nan 0.000 0.264 3 P C -0.996 176.361 177.300 0.095 0.000 1.229 3 P CA -0.025 63.113 63.100 0.063 0.000 0.780 3 P CB -0.096 31.621 31.700 0.029 0.000 0.808 4 L N 6.073 127.376 121.223 0.134 0.000 2.456 4 L HA -0.004 nan 4.340 nan 0.000 0.272 4 L C -0.428 176.523 176.870 0.134 0.000 1.189 4 L CA 0.406 55.333 54.840 0.144 0.000 0.846 4 L CB 0.365 42.506 42.059 0.138 0.000 1.111 4 L HN 0.569 8.797 8.230 0.145 0.089 0.475 5 K N 2.329 122.776 120.400 0.079 0.000 2.293 5 K HA 0.493 nan 4.320 nan 0.000 0.267 5 K C -1.698 174.854 176.600 -0.081 0.000 1.010 5 K CA -0.971 55.285 56.287 -0.053 0.000 0.875 5 K CB 1.171 33.583 32.500 -0.146 0.000 1.106 5 K HN -0.348 7.965 8.250 0.105 0.000 0.450 6 L N 6.444 127.615 121.223 -0.087 0.000 2.277 6 L HA 0.419 nan 4.340 nan 0.000 0.284 6 L C -1.940 174.872 176.870 -0.096 0.000 1.028 6 L CA -1.495 53.333 54.840 -0.022 0.000 0.835 6 L CB 1.463 43.529 42.059 0.010 0.000 1.215 6 L HN 0.727 8.929 8.230 -0.046 0.000 0.425 7 Y N 6.923 127.294 120.300 0.119 0.000 2.393 7 Y HA 0.276 nan 4.550 nan 0.000 0.338 7 Y C -0.313 175.600 175.900 0.022 0.000 1.029 7 Y CA 0.163 58.317 58.100 0.090 0.000 1.239 7 Y CB 0.168 38.735 38.460 0.178 0.000 1.170 7 Y HN 0.659 9.124 8.280 0.308 0.000 0.515 8 G N 2.429 111.289 108.800 0.100 0.000 2.352 8 G HA2 -0.125 nan 3.960 nan 0.000 0.302 8 G HA3 -0.125 nan 3.960 nan 0.000 0.302 8 G C -2.433 172.481 174.900 0.024 0.000 1.370 8 G CA -0.298 44.821 45.100 0.031 0.000 0.918 8 G HN 0.355 8.573 8.290 0.083 0.122 0.610 9 M N 1.367 120.974 119.600 0.013 0.000 2.200 9 M HA 0.169 nan 4.480 nan 0.000 0.355 9 M C -0.607 175.717 176.300 0.039 0.000 1.283 9 M CA -2.465 52.848 55.300 0.022 0.000 1.124 9 M CB 1.127 33.738 32.600 0.019 0.000 1.625 9 M HN 0.057 8.348 8.290 0.001 0.000 0.463 10 P HA -0.079 nan 4.420 nan 0.000 0.228 10 P C -0.816 176.534 177.300 0.082 0.000 1.151 10 P CA 1.962 65.101 63.100 0.064 0.000 0.770 10 P CB 0.008 31.742 31.700 0.056 0.000 0.786 11 L N -4.572 116.700 121.223 0.080 0.000 2.375 11 L HA 0.073 nan 4.340 nan 0.000 0.215 11 L C 0.367 177.290 176.870 0.088 0.000 1.108 11 L CA -0.393 54.523 54.840 0.128 0.000 0.830 11 L CB 0.135 42.263 42.059 0.116 0.000 0.959 11 L HN -0.438 7.773 8.230 0.062 0.056 0.457 12 S N 1.341 117.051 115.700 0.017 0.000 2.498 12 S HA 0.023 nan 4.470 nan 0.000 0.281 12 S C -1.051 173.452 174.600 -0.161 0.000 1.265 12 S CA -1.547 56.615 58.200 -0.062 0.000 1.071 12 S CB 0.662 63.856 63.200 -0.009 0.000 0.894 12 S HN -0.715 7.615 8.310 0.034 0.000 0.491 13 P HA -0.157 nan 4.420 nan 0.000 0.221 13 P C 1.000 178.193 177.300 -0.178 0.000 1.145 13 P CA 2.154 64.888 63.100 -0.610 0.000 0.795 13 P CB 0.012 30.861 31.700 -1.418 0.000 0.775 14 N N -2.530 116.156 118.700 -0.024 0.000 2.354 14 N HA -0.097 nan 4.740 nan 0.000 0.179 14 N C 2.178 177.716 175.510 0.046 0.000 1.021 14 N CA 2.601 55.699 53.050 0.080 0.000 0.887 14 N CB 0.084 38.635 38.487 0.106 0.000 0.974 14 N HN -0.497 7.794 8.380 -0.050 0.060 0.437 15 V N 1.468 121.399 119.914 0.028 0.000 2.407 15 V HA -0.215 nan 4.120 nan 0.000 0.245 15 V C 1.352 177.473 176.094 0.044 0.000 1.041 15 V CA 4.047 66.370 62.300 0.038 0.000 1.040 15 V CB -0.250 31.599 31.823 0.043 0.000 0.671 15 V HN -0.040 8.017 8.190 0.004 0.136 0.455 16 V N 0.001 119.947 119.914 0.053 0.000 2.594 16 V HA -0.453 nan 4.120 nan 0.000 0.253 16 V C 1.812 177.986 176.094 0.133 0.000 1.069 16 V CA 4.190 66.552 62.300 0.105 0.000 1.082 16 V CB -1.233 30.681 31.823 0.152 0.000 0.680 16 V HN 0.123 8.325 8.190 0.021 0.000 0.469 17 R N -0.798 119.770 120.500 0.113 0.000 2.120 17 R HA -0.285 nan 4.340 nan 0.000 0.234 17 R C 2.078 178.429 176.300 0.086 0.000 1.123 17 R CA 3.537 59.717 56.100 0.133 0.000 0.975 17 R CB -0.073 30.298 30.300 0.119 0.000 0.866 17 R HN -0.234 7.973 8.270 0.081 0.112 0.446 18 V N -0.665 119.270 119.914 0.035 0.000 2.379 18 V HA -0.211 nan 4.120 nan 0.000 0.243 18 V C 1.480 177.511 176.094 -0.105 0.000 1.035 18 V CA 3.229 65.513 62.300 -0.027 0.000 1.035 18 V CB -0.505 31.292 31.823 -0.044 0.000 0.673 18 V HN -0.478 7.612 8.190 0.037 0.123 0.457 19 A N -1.334 121.422 122.820 -0.107 0.000 1.908 19 A HA -0.408 nan 4.320 nan 0.000 0.218 19 A C 1.728 179.318 177.584 0.010 0.000 1.181 19 A CA 3.694 55.638 52.037 -0.156 0.000 0.627 19 A CB -0.986 18.050 19.000 0.060 0.000 0.818 19 A HN 0.081 8.206 8.150 -0.042 0.000 0.445 20 T N 1.361 115.987 114.554 0.119 0.000 2.607 20 T HA -0.393 nan 4.350 nan 0.000 0.267 20 T C 1.995 176.796 174.700 0.169 0.000 1.049 20 T CA 5.131 67.370 62.100 0.231 0.000 1.162 20 T CB -0.519 68.540 68.868 0.317 0.000 0.863 20 T HN -0.077 8.231 8.240 0.123 0.006 0.424 21 V N 2.115 122.089 119.914 0.100 0.000 2.515 21 V HA -0.237 nan 4.120 nan 0.000 0.250 21 V C 1.772 177.880 176.094 0.023 0.000 1.058 21 V CA 3.541 65.888 62.300 0.078 0.000 1.064 21 V CB -0.837 31.020 31.823 0.056 0.000 0.675 21 V HN -0.542 7.694 8.190 0.077 0.000 0.461 22 L N -0.833 120.344 121.223 -0.076 0.000 2.093 22 L HA -0.480 nan 4.340 nan 0.000 0.208 22 L C 1.907 178.823 176.870 0.076 0.000 1.085 22 L CA 3.439 58.204 54.840 -0.125 0.000 0.755 22 L CB -0.817 40.894 42.059 -0.580 0.000 0.904 22 L HN 0.153 8.226 8.230 -0.128 0.080 0.435 23 N N -1.126 117.665 118.700 0.152 0.000 2.216 23 N HA -0.197 nan 4.740 nan 0.000 0.183 23 N C 3.260 178.837 175.510 0.111 0.000 1.017 23 N CA 2.954 56.110 53.050 0.178 0.000 0.861 23 N CB -0.594 38.000 38.487 0.179 0.000 0.986 23 N HN 0.174 8.624 8.380 0.117 0.000 0.428 24 E N 1.301 121.569 120.200 0.114 0.000 2.058 24 E HA -0.281 nan 4.350 nan 0.000 0.194 24 E C 1.886 178.528 176.600 0.071 0.000 0.997 24 E CA 3.045 59.505 56.400 0.101 0.000 0.801 24 E CB -0.382 29.414 29.700 0.161 0.000 0.746 24 E HN -0.428 8.010 8.360 0.129 0.000 0.450 25 K N -4.229 116.206 120.400 0.059 0.000 2.555 25 K HA -0.123 nan 4.320 nan 0.000 0.193 25 K C 0.400 177.007 176.600 0.012 0.000 1.032 25 K CA -0.352 55.952 56.287 0.029 0.000 1.004 25 K CB -0.259 32.238 32.500 -0.005 0.000 0.804 25 K HN -0.513 7.774 8.250 0.062 0.000 0.496 26 G N -0.900 107.921 108.800 0.036 0.000 2.258 26 G HA2 -0.375 nan 3.960 nan 0.000 0.274 26 G HA3 -0.375 nan 3.960 nan 0.000 0.274 26 G C 0.101 175.013 174.900 0.019 0.000 1.021 26 G CA 0.821 45.941 45.100 0.034 0.000 0.798 26 G HN -0.378 7.704 8.290 0.057 0.242 0.507 27 L N -2.201 119.030 121.223 0.014 0.000 2.439 27 L HA 0.015 nan 4.340 nan 0.000 0.261 27 L C -0.402 176.539 176.870 0.118 0.000 1.153 27 L CA -0.271 54.553 54.840 -0.027 0.000 0.808 27 L CB 0.706 42.646 42.059 -0.199 0.000 1.126 27 L HN -0.381 7.853 8.230 0.034 0.017 0.460 28 D N 0.402 120.840 120.400 0.063 0.000 2.210 28 D HA 0.244 nan 4.640 nan 0.000 0.249 28 D C -1.062 175.336 176.300 0.162 0.000 1.062 28 D CA 0.358 54.381 54.000 0.039 0.000 0.891 28 D CB 1.613 42.406 40.800 -0.010 0.000 1.186 28 D HN -0.006 8.365 8.370 0.003 0.000 0.432 29 F N -3.954 115.972 119.950 -0.040 0.000 2.770 29 F HA 0.593 nan 4.527 nan 0.000 0.313 29 F C -2.568 173.208 175.800 -0.041 0.000 1.154 29 F CA -1.307 56.671 58.000 -0.037 0.000 0.923 29 F CB 3.134 42.114 39.000 -0.033 0.000 1.301 29 F HN -0.201 7.861 8.300 -0.396 0.000 0.449 30 E N -1.802 118.464 120.200 0.111 0.000 2.266 30 E HA 0.408 nan 4.350 nan 0.000 0.268 30 E C -2.146 174.519 176.600 0.107 0.000 0.879 30 E CA -2.091 54.307 56.400 -0.004 0.000 0.762 30 E CB 3.574 33.240 29.700 -0.057 0.000 1.199 30 E HN 0.688 9.167 8.360 0.198 0.000 0.422 31 I N 3.979 124.602 120.570 0.089 0.000 2.301 31 I HA 0.231 nan 4.170 nan 0.000 0.292 31 I C -0.911 175.192 176.117 -0.023 0.000 1.046 31 I CA -0.403 60.941 61.300 0.075 0.000 1.282 31 I CB 0.317 38.389 38.000 0.120 0.000 1.409 31 I HN 0.230 8.461 8.210 0.035 0.000 0.484 32 V N 8.528 128.367 119.914 -0.125 0.000 2.348 32 V HA 0.370 nan 4.120 nan 0.000 0.270 32 V C -1.796 174.296 176.094 -0.003 0.000 1.037 32 V CA -3.214 59.011 62.300 -0.125 0.000 0.872 32 V CB 0.594 32.204 31.823 -0.355 0.000 1.002 32 V HN 0.921 8.872 8.190 -0.205 0.116 0.464 33 P HA 0.154 nan 4.420 nan 0.000 0.275 33 P C -1.736 175.606 177.300 0.071 0.000 1.227 33 P CA 0.073 63.198 63.100 0.041 0.000 0.781 33 P CB 0.442 32.157 31.700 0.025 0.000 0.906 34 V N -2.367 117.565 119.914 0.031 0.000 2.962 34 V HA 0.198 nan 4.120 nan 0.000 0.313 34 V C -1.327 174.733 176.094 -0.057 0.000 1.099 34 V CA -2.355 59.950 62.300 0.009 0.000 0.971 34 V CB 2.721 34.529 31.823 -0.025 0.000 1.028 34 V HN -0.232 7.948 8.190 -0.016 0.000 0.430 35 D N 2.869 123.256 120.400 -0.022 0.000 2.339 35 D HA 0.085 nan 4.640 nan 0.000 0.241 35 D C -0.101 176.175 176.300 -0.040 0.000 1.183 35 D CA 0.031 54.019 54.000 -0.020 0.000 0.859 35 D CB 0.838 41.648 40.800 0.016 0.000 1.067 35 D HN 0.115 8.493 8.370 0.014 0.000 0.484 36 L N 3.537 124.715 121.223 -0.074 0.000 2.023 36 L HA -0.063 nan 4.340 nan 0.000 0.205 36 L C 0.715 177.590 176.870 0.007 0.000 1.073 36 L CA 1.913 56.716 54.840 -0.061 0.000 0.745 36 L CB 0.507 42.516 42.059 -0.084 0.000 0.900 36 L HN 0.205 8.389 8.230 -0.077 0.000 0.435 37 T N -11.285 103.268 114.554 -0.002 0.000 3.147 37 T HA 0.037 nan 4.350 nan 0.000 0.275 37 T C 0.641 175.344 174.700 0.006 0.000 0.879 37 T CA 0.583 62.682 62.100 -0.002 0.000 0.863 37 T CB 0.568 69.435 68.868 -0.003 0.000 1.236 37 T HN -0.324 7.909 8.240 -0.011 0.000 0.582 38 T N 3.687 118.246 114.554 0.009 0.000 3.423 38 T HA -0.159 nan 4.350 nan 0.000 0.266 38 T C 0.560 175.281 174.700 0.036 0.000 1.208 38 T CA 1.355 63.467 62.100 0.019 0.000 1.017 38 T CB -1.769 67.107 68.868 0.013 0.000 0.916 38 T HN 0.311 8.526 8.240 0.000 0.025 0.572 39 G N -0.887 107.943 108.800 0.049 0.000 3.192 39 G HA2 0.147 nan 3.960 nan 0.000 0.239 39 G HA3 0.147 nan 3.960 nan 0.000 0.239 39 G C -1.526 173.471 174.900 0.163 0.000 1.084 39 G CA -0.982 44.173 45.100 0.093 0.000 0.784 39 G HN -0.183 8.008 8.290 0.035 0.120 0.540 40 A N 1.637 124.524 122.820 0.112 0.000 6.365 40 A HA -0.375 nan 4.320 nan 0.000 0.240 40 A C -1.734 175.970 177.584 0.199 0.000 2.238 40 A CA 0.712 52.835 52.037 0.143 0.000 0.699 40 A CB -1.149 17.936 19.000 0.143 0.000 0.959 40 A HN -0.091 8.046 8.150 0.059 0.049 0.362 41 H N -3.996 115.076 119.070 0.003 0.000 2.767 41 H HA -0.338 nan 4.556 nan 0.000 0.309 41 H C -1.277 174.051 175.328 0.000 0.000 1.061 41 H CA 0.913 56.962 56.048 0.001 0.000 1.166 41 H CB -2.447 27.316 29.762 0.002 0.000 1.363 41 H HN 0.242 8.638 8.280 0.192 0.000 0.376 42 K N -2.353 117.933 120.400 -0.189 0.000 2.447 42 K HA -0.400 nan 4.320 nan 0.000 0.240 42 K C -0.428 176.048 176.600 -0.206 0.000 1.205 42 K CA 1.127 57.300 56.287 -0.190 0.000 1.202 42 K CB -1.527 30.926 32.500 -0.078 0.000 0.801 42 K HN 0.156 8.272 8.250 -0.071 0.091 0.531 43 Q N 2.303 121.939 119.800 -0.273 0.000 3.300 43 Q HA 0.170 nan 4.340 nan 0.000 0.271 43 Q C -2.119 173.803 176.000 -0.130 0.000 0.926 43 Q CA -2.936 52.758 55.803 -0.182 0.000 0.788 43 Q CB -0.754 27.875 28.738 -0.181 0.000 1.385 43 Q HN 0.239 8.295 8.270 -0.356 0.000 0.424 44 P HA -0.251 nan 4.420 nan 0.000 0.210 44 P C -1.397 175.864 177.300 -0.066 0.000 0.974 44 P CA 0.990 64.044 63.100 -0.077 0.000 0.899 44 P CB -0.194 31.455 31.700 -0.086 0.000 0.907 45 D N 2.073 122.452 120.400 -0.034 0.000 2.566 45 D HA -0.004 nan 4.640 nan 0.000 0.253 45 D C 1.616 177.908 176.300 -0.014 0.000 0.992 45 D CA 1.685 55.673 54.000 -0.019 0.000 0.940 45 D CB 0.541 41.345 40.800 0.006 0.000 1.095 45 D HN 0.431 8.791 8.370 -0.017 0.000 0.480 46 F N 2.033 121.916 119.950 -0.113 0.000 2.365 46 F HA -0.174 nan 4.527 nan 0.000 0.300 46 F C 1.089 176.793 175.800 -0.159 0.000 1.090 46 F CA 1.579 59.489 58.000 -0.150 0.000 1.408 46 F CB 0.293 39.219 39.000 -0.123 0.000 1.060 46 F HN -0.038 8.364 8.300 0.171 0.000 0.534 47 L N -2.123 118.948 121.223 -0.252 0.000 2.450 47 L HA -0.405 nan 4.340 nan 0.000 0.225 47 L C 0.534 177.174 176.870 -0.383 0.000 1.145 47 L CA 1.760 56.396 54.840 -0.340 0.000 0.801 47 L CB -1.283 40.657 42.059 -0.199 0.000 0.924 47 L HN -0.122 8.022 8.230 -0.071 0.043 0.447 48 A N -1.458 121.159 122.820 -0.337 0.000 1.975 48 A HA -0.128 nan 4.320 nan 0.000 0.215 48 A C 0.953 178.347 177.584 -0.317 0.000 1.170 48 A CA 2.173 54.052 52.037 -0.264 0.000 0.656 48 A CB 0.369 19.264 19.000 -0.176 0.000 0.821 48 A HN -0.440 7.356 8.150 -0.295 0.177 0.449 49 L N -2.219 118.699 121.223 -0.508 0.000 2.062 49 L HA -0.134 nan 4.340 nan 0.000 0.202 49 L C 0.952 177.508 176.870 -0.523 0.000 1.079 49 L CA 1.651 56.213 54.840 -0.464 0.000 0.755 49 L CB 0.919 42.629 42.059 -0.581 0.000 0.913 49 L HN 0.080 7.813 8.230 -0.639 0.114 0.445 50 N N -2.725 115.363 118.700 -1.021 0.000 2.518 50 N HA 0.364 nan 4.740 nan 0.000 0.254 50 N C -1.320 173.706 175.510 -0.807 0.000 0.979 50 N CA -3.030 49.420 53.050 -0.999 0.000 0.930 50 N CB 2.036 40.053 38.487 -0.783 0.000 1.152 50 N HN -0.507 6.914 8.380 -1.599 0.000 0.505 51 P HA -0.095 nan 4.420 nan 0.000 0.222 51 P C -0.824 176.101 177.300 -0.626 0.000 1.147 51 P CA 2.097 64.835 63.100 -0.603 0.000 0.790 51 P CB 0.005 31.358 31.700 -0.579 0.000 0.780 52 F N -4.292 115.408 119.950 -0.416 0.000 2.748 52 F HA 0.022 nan 4.527 nan 0.000 0.299 52 F C 1.078 176.800 175.800 -0.131 0.000 1.154 52 F CA -0.056 57.807 58.000 -0.228 0.000 1.446 52 F CB -0.466 38.416 39.000 -0.195 0.000 1.112 52 F HN -0.621 7.254 8.300 -0.662 0.029 0.584 53 G N -0.336 108.445 108.800 -0.032 0.000 2.225 53 G HA2 -0.332 nan 3.960 nan 0.000 0.267 53 G HA3 -0.332 nan 3.960 nan 0.000 0.267 53 G C -0.825 174.263 174.900 0.314 0.000 1.024 53 G CA 0.456 45.659 45.100 0.172 0.000 0.784 53 G HN -0.007 7.934 8.290 -0.239 0.206 0.507 54 Q N -0.664 119.332 119.800 0.326 0.000 2.301 54 Q HA 0.198 nan 4.340 nan 0.000 0.267 54 Q C -1.208 174.988 176.000 0.328 0.000 1.035 54 Q CA -1.264 54.686 55.803 0.245 0.000 0.856 54 Q CB 2.970 31.800 28.738 0.154 0.000 1.337 54 Q HN -0.701 7.950 8.270 0.252 -0.230 0.450 55 I N 1.943 122.594 120.570 0.135 0.000 2.488 55 I HA 0.253 nan 4.170 nan 0.000 0.299 55 I C -0.673 175.523 176.117 0.131 0.000 0.984 55 I CA -4.609 56.747 61.300 0.094 0.000 1.250 55 I CB -0.181 37.786 38.000 -0.055 0.000 1.389 55 I HN 0.206 8.461 8.210 0.076 0.000 0.488 56 P HA 0.424 nan 4.420 nan 0.000 0.284 56 P C -2.451 175.043 177.300 0.324 0.000 1.287 56 P CA -1.322 61.899 63.100 0.202 0.000 0.824 56 P CB 1.980 33.763 31.700 0.137 0.000 1.180 57 A N -3.300 119.759 122.820 0.397 0.000 2.475 57 A HA 0.801 nan 4.320 nan 0.000 0.301 57 A C -2.670 175.140 177.584 0.376 0.000 1.059 57 A CA -1.090 51.199 52.037 0.420 0.000 0.710 57 A CB 3.416 22.708 19.000 0.486 0.000 1.288 57 A HN -0.291 8.097 8.150 0.395 0.000 0.408 58 L N 1.613 122.999 121.223 0.271 0.000 2.410 58 L HA 0.777 nan 4.340 nan 0.000 0.270 58 L C -2.223 174.772 176.870 0.209 0.000 0.983 58 L CA -0.710 54.262 54.840 0.220 0.000 0.822 58 L CB 4.360 46.493 42.059 0.123 0.000 1.285 58 L HN 0.524 8.889 8.230 0.225 0.000 0.409 59 V N 6.338 126.397 119.914 0.241 0.000 2.328 59 V HA 0.337 nan 4.120 nan 0.000 0.278 59 V C -1.939 174.256 176.094 0.168 0.000 1.021 59 V CA -0.903 61.519 62.300 0.203 0.000 0.838 59 V CB 0.562 32.544 31.823 0.264 0.000 0.999 59 V HN 0.629 8.964 8.190 0.242 0.000 0.447 60 D N 7.661 128.154 120.400 0.154 0.000 2.505 60 D HA 0.281 nan 4.640 nan 0.000 0.242 60 D C 0.694 177.093 176.300 0.166 0.000 1.136 60 D CA -1.926 52.197 54.000 0.204 0.000 0.954 60 D CB 0.271 41.263 40.800 0.320 0.000 1.002 60 D HN 0.486 8.814 8.370 0.115 0.111 0.512 61 G N 7.124 116.009 108.800 0.143 0.000 2.846 61 G HA2 -0.510 nan 3.960 nan 0.000 0.317 61 G HA3 -0.510 nan 3.960 nan 0.000 0.317 61 G C 0.037 174.993 174.900 0.093 0.000 1.210 61 G CA 1.922 47.089 45.100 0.113 0.000 0.972 61 G HN -0.153 8.225 8.290 0.146 0.000 0.567 62 D N 5.117 125.565 120.400 0.080 0.000 2.367 62 D HA 0.049 nan 4.640 nan 0.000 0.207 62 D C 0.021 176.349 176.300 0.046 0.000 1.034 62 D CA 0.208 54.243 54.000 0.058 0.000 0.861 62 D CB 0.598 41.425 40.800 0.046 0.000 0.943 62 D HN 0.004 8.426 8.370 0.087 0.000 0.515 63 E N 1.071 121.302 120.200 0.052 0.000 2.283 63 E HA 0.185 nan 4.350 nan 0.000 0.278 63 E C -1.495 175.104 176.600 -0.002 0.000 1.027 63 E CA -0.461 55.940 56.400 0.002 0.000 0.843 63 E CB 1.441 31.130 29.700 -0.019 0.000 1.062 63 E HN -0.224 8.033 8.360 0.081 0.152 0.401 64 V N 3.224 123.118 119.914 -0.033 0.000 2.531 64 V HA 0.654 nan 4.120 nan 0.000 0.301 64 V C -0.932 175.122 176.094 -0.067 0.000 1.034 64 V CA -0.758 61.547 62.300 0.008 0.000 0.865 64 V CB 1.284 33.136 31.823 0.048 0.000 0.995 64 V HN 0.333 8.490 8.190 -0.055 0.000 0.424 65 L N 4.742 125.930 121.223 -0.059 0.000 2.371 65 L HA 0.640 nan 4.340 nan 0.000 0.262 65 L C -1.904 174.962 176.870 -0.007 0.000 1.006 65 L CA -0.606 54.108 54.840 -0.210 0.000 0.818 65 L CB 4.161 46.031 42.059 -0.315 0.000 1.354 65 L HN 0.448 8.695 8.230 0.028 0.000 0.415 66 F N -2.568 117.378 119.950 -0.007 0.000 2.662 66 F HA 0.692 nan 4.527 nan 0.000 0.312 66 F C -1.362 174.444 175.800 0.011 0.000 1.113 66 F CA -1.634 56.390 58.000 0.039 0.000 0.951 66 F CB 2.576 41.617 39.000 0.068 0.000 1.344 66 F HN -0.039 7.777 8.300 -0.806 0.000 0.462 67 E N -1.370 118.953 120.200 0.206 0.000 7.441 67 E HA -0.218 nan 4.350 nan 0.000 0.202 67 E C 0.442 177.045 176.600 0.004 0.000 0.906 67 E CA 0.433 56.868 56.400 0.058 0.000 1.664 67 E CB -1.475 28.201 29.700 -0.040 0.000 0.899 67 E HN 0.577 9.122 8.360 0.309 0.000 0.266 68 S N 5.049 120.752 115.700 0.005 0.000 2.380 68 S HA -0.453 nan 4.470 nan 0.000 0.229 68 S C 1.561 176.146 174.600 -0.024 0.000 1.043 68 S CA 3.637 61.834 58.200 -0.004 0.000 1.038 68 S CB 0.120 63.311 63.200 -0.014 0.000 0.872 68 S HN 0.649 8.964 8.310 0.009 0.000 0.456 69 R N -0.310 120.153 120.500 -0.061 0.000 2.148 69 R HA -0.199 nan 4.340 nan 0.000 0.223 69 R C 2.060 178.340 176.300 -0.033 0.000 1.088 69 R CA 2.657 58.723 56.100 -0.056 0.000 0.985 69 R CB -0.453 29.789 30.300 -0.096 0.000 0.880 69 R HN 0.352 8.558 8.270 -0.089 0.011 0.451 70 A N 0.836 123.625 122.820 -0.050 0.000 1.897 70 A HA -0.158 nan 4.320 nan 0.000 0.215 70 A C 1.928 179.509 177.584 -0.005 0.000 1.181 70 A CA 2.781 54.786 52.037 -0.053 0.000 0.620 70 A CB -0.805 18.116 19.000 -0.132 0.000 0.821 70 A HN -0.347 7.663 8.150 -0.064 0.102 0.443 71 I N -1.160 119.406 120.570 -0.007 0.000 2.179 71 I HA -0.681 nan 4.170 nan 0.000 0.242 71 I C 1.777 177.964 176.117 0.117 0.000 1.088 71 I CA 4.618 65.949 61.300 0.053 0.000 1.357 71 I CB -0.419 37.605 38.000 0.040 0.000 1.051 71 I HN 0.233 8.427 8.210 -0.027 0.000 0.409 72 N N -0.987 117.752 118.700 0.064 0.000 2.149 72 N HA -0.320 nan 4.740 nan 0.000 0.188 72 N C 2.274 177.830 175.510 0.077 0.000 1.019 72 N CA 3.251 56.338 53.050 0.062 0.000 0.857 72 N CB -0.621 37.886 38.487 0.034 0.000 0.997 72 N HN 0.046 8.446 8.380 0.034 0.000 0.426 73 R N 0.489 121.033 120.500 0.073 0.000 2.073 73 R HA -0.242 nan 4.340 nan 0.000 0.229 73 R C 2.110 178.473 176.300 0.104 0.000 1.120 73 R CA 3.183 59.324 56.100 0.067 0.000 0.967 73 R CB -0.048 30.279 30.300 0.043 0.000 0.862 73 R HN -0.403 7.901 8.270 0.057 0.000 0.436 74 Y N 1.561 121.863 120.300 0.003 0.000 2.097 74 Y HA -0.395 nan 4.550 nan 0.000 0.282 74 Y C 1.898 177.831 175.900 0.054 0.000 1.152 74 Y CA 3.587 61.692 58.100 0.009 0.000 1.136 74 Y CB 0.071 38.531 38.460 -0.001 0.000 0.975 74 Y HN -0.185 8.236 8.280 0.235 0.000 0.498 75 I N -2.006 118.650 120.570 0.142 0.000 2.264 75 I HA -0.550 nan 4.170 nan 0.000 0.248 75 I C 2.318 178.495 176.117 0.101 0.000 1.111 75 I CA 2.030 63.415 61.300 0.141 0.000 1.382 75 I CB -1.662 36.458 38.000 0.201 0.000 1.060 75 I HN 0.042 8.450 8.210 0.330 0.000 0.418 76 A N -1.149 121.708 122.820 0.062 0.000 1.969 76 A HA -0.212 nan 4.320 nan 0.000 0.218 76 A C 1.315 178.907 177.584 0.012 0.000 1.169 76 A CA 3.220 55.286 52.037 0.048 0.000 0.635 76 A CB -0.480 18.545 19.000 0.041 0.000 0.810 76 A HN -0.082 8.038 8.150 0.073 0.074 0.445 77 S N -2.815 112.862 115.700 -0.038 0.000 2.456 77 S HA -0.055 nan 4.470 nan 0.000 0.224 77 S C 2.096 176.609 174.600 -0.144 0.000 1.035 77 S CA 2.188 60.347 58.200 -0.067 0.000 0.940 77 S CB 0.506 63.672 63.200 -0.056 0.000 0.799 77 S HN -0.510 7.755 8.310 -0.046 0.017 0.508 78 K N 4.248 124.478 120.400 -0.284 0.000 2.025 78 K HA -0.223 nan 4.320 nan 0.000 0.207 78 K C 1.315 177.662 176.600 -0.421 0.000 1.049 78 K CA 2.731 58.728 56.287 -0.483 0.000 0.933 78 K CB 0.508 32.449 32.500 -0.933 0.000 0.714 78 K HN 0.011 8.079 8.250 -0.304 0.000 0.438 79 Y N -2.249 117.962 120.300 -0.148 0.000 2.897 79 Y HA 0.123 nan 4.550 nan 0.000 0.372 79 Y C -0.080 175.792 175.900 -0.047 0.000 1.034 79 Y CA -1.684 56.371 58.100 -0.076 0.000 1.627 79 Y CB -1.028 37.401 38.460 -0.051 0.000 1.474 79 Y HN -0.296 8.008 8.280 0.040 0.000 0.517 80 A N 1.081 123.927 122.820 0.043 0.000 2.042 80 A HA -0.368 nan 4.320 nan 0.000 0.222 80 A C 0.861 178.472 177.584 0.045 0.000 1.167 80 A CA 3.180 55.236 52.037 0.032 0.000 0.649 80 A CB -0.701 18.296 19.000 -0.005 0.000 0.809 80 A HN -0.364 7.671 8.150 -0.030 0.097 0.457 81 S N -2.294 113.437 115.700 0.053 0.000 2.427 81 S HA -0.091 nan 4.470 nan 0.000 0.224 81 S C 0.628 175.263 174.600 0.057 0.000 1.047 81 S CA 1.194 59.422 58.200 0.047 0.000 0.953 81 S CB 0.307 63.529 63.200 0.037 0.000 0.824 81 S HN -0.018 8.276 8.310 0.060 0.051 0.502 82 E N 2.933 123.182 120.200 0.083 0.000 2.467 82 E HA -0.068 nan 4.350 nan 0.000 0.264 82 E C 0.812 177.443 176.600 0.051 0.000 1.020 82 E CA 1.113 57.552 56.400 0.065 0.000 0.945 82 E CB 0.590 30.331 29.700 0.068 0.000 0.942 82 E HN -0.626 7.804 8.360 0.117 0.000 0.449 83 G N 1.709 110.530 108.800 0.036 0.000 2.578 83 G HA2 -0.504 nan 3.960 nan 0.000 0.313 83 G HA3 -0.504 nan 3.960 nan 0.000 0.313 83 G C 0.282 175.206 174.900 0.039 0.000 1.324 83 G CA -0.003 45.116 45.100 0.033 0.000 0.955 83 G HN 0.383 8.691 8.290 0.030 0.000 0.541 84 T N 1.862 116.444 114.554 0.047 0.000 2.940 84 T HA -0.203 nan 4.350 nan 0.000 0.309 84 T C -0.177 174.565 174.700 0.070 0.000 1.056 84 T CA 1.284 63.419 62.100 0.059 0.000 1.137 84 T CB 0.473 69.395 68.868 0.090 0.000 0.976 84 T HN -0.227 8.042 8.240 0.048 0.000 0.547 85 D N 3.622 124.059 120.400 0.062 0.000 2.422 85 D HA 0.052 nan 4.640 nan 0.000 0.227 85 D C -0.557 175.781 176.300 0.064 0.000 1.190 85 D CA -1.063 52.969 54.000 0.053 0.000 0.905 85 D CB -0.470 40.353 40.800 0.038 0.000 1.034 85 D HN 0.161 8.564 8.370 0.056 0.000 0.507 86 L N 2.714 123.977 121.223 0.066 0.000 2.478 86 L HA -0.085 nan 4.340 nan 0.000 0.223 86 L C -0.290 176.587 176.870 0.012 0.000 1.140 86 L CA 0.968 55.837 54.840 0.047 0.000 0.842 86 L CB 0.576 42.666 42.059 0.052 0.000 0.953 86 L HN -0.099 8.171 8.230 0.067 0.000 0.452 87 L N -2.581 118.654 121.223 0.020 0.000 2.732 87 L HA 0.222 nan 4.340 nan 0.000 0.246 87 L C -2.377 174.502 176.870 0.016 0.000 1.407 87 L CA -2.524 52.324 54.840 0.013 0.000 0.861 87 L CB -0.218 41.848 42.059 0.012 0.000 1.161 87 L HN -0.891 7.472 8.230 0.029 -0.115 0.510 88 P HA -0.012 nan 4.420 nan 0.000 0.268 88 P C 0.183 177.494 177.300 0.018 0.000 1.204 88 P CA -0.231 62.880 63.100 0.019 0.000 0.768 88 P CB 0.691 32.403 31.700 0.020 0.000 0.842 89 A N 3.821 126.650 122.820 0.016 0.000 2.206 89 A HA 0.032 nan 4.320 nan 0.000 0.211 89 A C 0.354 177.948 177.584 0.017 0.000 1.158 89 A CA 1.936 53.982 52.037 0.015 0.000 0.761 89 A CB -0.232 18.775 19.000 0.012 0.000 0.801 89 A HN 0.368 8.528 8.150 0.016 0.000 0.473 90 T N -6.459 108.106 114.554 0.019 0.000 3.043 90 T HA 0.004 nan 4.350 nan 0.000 0.263 90 T C 0.664 175.379 174.700 0.025 0.000 1.094 90 T CA -0.156 61.956 62.100 0.021 0.000 1.127 90 T CB -0.176 68.705 68.868 0.022 0.000 0.905 90 T HN -0.220 7.962 8.240 0.019 0.070 0.490 91 A N 1.619 124.455 122.820 0.026 0.000 2.386 91 A HA 0.132 nan 4.320 nan 0.000 0.248 91 A C -0.431 177.175 177.584 0.036 0.000 1.082 91 A CA -0.806 51.250 52.037 0.032 0.000 0.789 91 A CB 0.929 19.947 19.000 0.030 0.000 1.025 91 A HN -0.649 7.355 8.150 0.023 0.160 0.490 92 S N 0.740 116.467 115.700 0.045 0.000 2.510 92 S HA -0.074 nan 4.470 nan 0.000 0.279 92 S C 1.033 175.666 174.600 0.054 0.000 1.284 92 S CA -0.017 58.213 58.200 0.049 0.000 1.059 92 S CB 1.107 64.344 63.200 0.061 0.000 0.901 92 S HN -0.335 8.004 8.310 0.049 0.000 0.491 93 A N 7.558 130.404 122.820 0.042 0.000 1.968 93 A HA -0.129 nan 4.320 nan 0.000 0.217 93 A C 1.273 178.883 177.584 0.045 0.000 1.169 93 A CA 2.671 54.731 52.037 0.039 0.000 0.638 93 A CB -0.573 18.443 19.000 0.027 0.000 0.812 93 A HN 0.860 9.031 8.150 0.035 0.000 0.446 94 A N -1.932 120.916 122.820 0.047 0.000 1.898 94 A HA -0.231 nan 4.320 nan 0.000 0.216 94 A C 1.988 179.617 177.584 0.074 0.000 1.181 94 A CA 2.953 55.018 52.037 0.045 0.000 0.620 94 A CB -0.609 18.416 19.000 0.041 0.000 0.819 94 A HN -0.001 8.176 8.150 0.044 0.000 0.442 95 K N -1.292 119.182 120.400 0.123 0.000 2.062 95 K HA -0.241 nan 4.320 nan 0.000 0.205 95 K C 2.151 178.909 176.600 0.263 0.000 1.051 95 K CA 2.680 59.110 56.287 0.240 0.000 0.941 95 K CB -0.024 32.622 32.500 0.244 0.000 0.719 95 K HN -0.794 7.519 8.250 0.105 0.000 0.440 96 L N -0.195 121.121 121.223 0.156 0.000 2.042 96 L HA -0.368 nan 4.340 nan 0.000 0.210 96 L C 1.729 178.662 176.870 0.105 0.000 1.076 96 L CA 3.323 58.242 54.840 0.131 0.000 0.749 96 L CB -0.209 41.895 42.059 0.075 0.000 0.893 96 L HN 0.049 8.350 8.230 0.118 0.000 0.432 97 E N -2.110 118.126 120.200 0.061 0.000 2.107 97 E HA -0.300 nan 4.350 nan 0.000 0.191 97 E C 2.827 179.417 176.600 -0.017 0.000 0.982 97 E CA 2.727 59.141 56.400 0.023 0.000 0.809 97 E CB -0.432 29.275 29.700 0.011 0.000 0.756 97 E HN -0.529 7.866 8.360 0.060 0.000 0.459 98 V N 0.299 120.180 119.914 -0.054 0.000 2.295 98 V HA -0.327 nan 4.120 nan 0.000 0.246 98 V C 1.827 177.678 176.094 -0.405 0.000 1.049 98 V CA 4.789 66.952 62.300 -0.228 0.000 1.024 98 V CB -0.599 31.053 31.823 -0.286 0.000 0.648 98 V HN -0.503 7.684 8.190 -0.005 0.000 0.447 99 W N -2.395 118.861 121.300 -0.074 0.000 2.699 99 W HA -0.194 nan 4.660 nan 0.000 0.249 99 W C 2.293 178.822 176.519 0.017 0.000 1.280 99 W CA 3.784 61.082 57.345 -0.079 0.000 1.345 99 W CB -0.514 28.859 29.460 -0.145 0.000 1.128 99 W HN -0.085 8.133 8.180 0.062 0.000 0.642 100 L N -0.922 120.360 121.223 0.098 0.000 2.095 100 L HA -0.380 nan 4.340 nan 0.000 0.204 100 L C 2.218 179.077 176.870 -0.018 0.000 1.080 100 L CA 3.277 58.151 54.840 0.056 0.000 0.759 100 L CB -0.332 41.743 42.059 0.028 0.000 0.914 100 L HN -0.725 7.408 8.230 0.067 0.138 0.439 101 E N -0.790 119.384 120.200 -0.044 0.000 2.107 101 E HA -0.216 nan 4.350 nan 0.000 0.191 101 E C 2.583 179.168 176.600 -0.025 0.000 0.982 101 E CA 2.869 59.234 56.400 -0.058 0.000 0.809 101 E CB -0.131 29.582 29.700 0.022 0.000 0.756 101 E HN -0.682 7.650 8.360 -0.047 0.000 0.459 102 V N 0.783 120.671 119.914 -0.045 0.000 2.332 102 V HA -0.413 nan 4.120 nan 0.000 0.248 102 V C 1.973 178.230 176.094 0.272 0.000 1.055 102 V CA 4.930 67.273 62.300 0.072 0.000 1.038 102 V CB -0.825 30.755 31.823 -0.405 0.000 0.651 102 V HN 0.278 8.367 8.190 -0.167 0.000 0.450 103 E N -1.540 118.796 120.200 0.227 0.000 2.077 103 E HA -0.383 nan 4.350 nan 0.000 0.193 103 E C 2.178 178.842 176.600 0.106 0.000 0.989 103 E CA 3.469 59.989 56.400 0.199 0.000 0.800 103 E CB -0.582 29.016 29.700 -0.169 0.000 0.746 103 E HN -0.527 7.932 8.360 0.169 0.002 0.452 104 S N -1.393 114.248 115.700 -0.097 0.000 2.371 104 S HA -0.191 nan 4.470 nan 0.000 0.224 104 S C 1.686 176.078 174.600 -0.347 0.000 1.029 104 S CA 2.498 60.517 58.200 -0.301 0.000 0.978 104 S CB 0.193 63.052 63.200 -0.567 0.000 0.833 104 S HN -0.498 7.637 8.310 -0.111 0.108 0.466 105 H N -2.996 116.072 119.070 -0.003 0.000 2.654 105 H HA 0.137 nan 4.556 nan 0.000 0.264 105 H C 0.746 175.826 175.328 -0.413 0.000 0.954 105 H CA 1.180 57.113 56.048 -0.192 0.000 1.199 105 H CB 1.190 30.785 29.762 -0.279 0.000 1.446 105 H HN 0.097 8.240 8.280 -0.229 0.000 0.516 106 H N -2.388 116.796 119.070 0.190 0.000 2.735 106 H HA 0.065 nan 4.556 nan 0.000 0.250 106 H C -0.051 175.389 175.328 0.185 0.000 0.948 106 H CA 1.463 57.620 56.048 0.182 0.000 1.137 106 H CB 2.141 32.028 29.762 0.207 0.000 1.440 106 H HN 0.122 8.439 8.280 0.211 0.090 0.444 107 F N 0.511 120.601 119.950 0.233 0.000 2.123 107 F HA -0.224 nan 4.527 nan 0.000 0.289 107 F C 0.373 176.170 175.800 -0.004 0.000 1.099 107 F CA 2.225 60.309 58.000 0.140 0.000 1.234 107 F CB 1.186 40.346 39.000 0.266 0.000 1.034 107 F HN -0.622 7.995 8.300 0.528 0.000 0.479 108 Y N 0.603 120.871 120.300 -0.053 0.000 2.081 108 Y HA -0.319 nan 4.550 nan 0.000 0.280 108 Y C -1.631 174.037 175.900 -0.387 0.000 1.163 108 Y CA 5.953 63.860 58.100 -0.322 0.000 1.135 108 Y CB -2.750 35.572 38.460 -0.231 0.000 0.970 108 Y HN 0.587 8.985 8.280 0.381 0.111 0.498 109 P HA -0.194 nan 4.420 nan 0.000 0.223 109 P C -0.151 176.882 177.300 -0.446 0.000 1.144 109 P CA 2.536 65.391 63.100 -0.408 0.000 0.783 109 P CB -0.765 30.855 31.700 -0.133 0.000 0.771 110 N N -3.976 114.495 118.700 -0.382 0.000 2.454 110 N HA 0.039 nan 4.740 nan 0.000 0.177 110 N C 1.019 176.270 175.510 -0.432 0.000 1.049 110 N CA 1.697 54.581 53.050 -0.276 0.000 0.887 110 N CB 0.999 39.452 38.487 -0.057 0.000 1.095 110 N HN -0.396 7.604 8.380 -0.373 0.155 0.446 111 A N 1.256 123.690 122.820 -0.644 0.000 1.897 111 A HA -0.112 nan 4.320 nan 0.000 0.215 111 A C 1.866 179.190 177.584 -0.434 0.000 1.181 111 A CA 3.272 54.945 52.037 -0.606 0.000 0.620 111 A CB -0.231 18.191 19.000 -0.963 0.000 0.821 111 A HN 0.412 8.030 8.150 -0.752 0.081 0.443 112 S N -1.224 114.034 115.700 -0.736 0.000 2.356 112 S HA -0.132 nan 4.470 nan 0.000 0.223 112 S C -0.700 173.785 174.600 -0.191 0.000 1.032 112 S CA 4.773 62.712 58.200 -0.435 0.000 1.005 112 S CB -2.428 60.293 63.200 -0.798 0.000 0.867 112 S HN 0.264 7.933 8.310 -1.069 0.000 0.449 113 P HA -0.152 nan 4.420 nan 0.000 0.216 113 P C 1.333 178.621 177.300 -0.019 0.000 1.150 113 P CA 2.770 65.755 63.100 -0.191 0.000 0.837 113 P CB -0.429 30.925 31.700 -0.576 0.000 0.786 114 L N -3.324 117.853 121.223 -0.077 0.000 2.056 114 L HA -0.340 nan 4.340 nan 0.000 0.207 114 L C 2.282 179.169 176.870 0.028 0.000 1.078 114 L CA 3.195 58.030 54.840 -0.008 0.000 0.749 114 L CB -0.339 41.705 42.059 -0.025 0.000 0.901 114 L HN -0.754 7.355 8.230 -0.182 0.012 0.433 115 V N -0.334 119.626 119.914 0.076 0.000 2.427 115 V HA -0.399 nan 4.120 nan 0.000 0.248 115 V C 1.992 178.142 176.094 0.093 0.000 1.051 115 V CA 4.261 66.634 62.300 0.122 0.000 1.048 115 V CB -0.880 31.064 31.823 0.202 0.000 0.666 115 V HN -0.433 7.717 8.190 0.064 0.078 0.456 116 F N 0.486 120.444 119.950 0.014 0.000 2.113 116 F HA -0.428 nan 4.527 nan 0.000 0.297 116 F C 1.138 176.942 175.800 0.007 0.000 1.103 116 F CA 3.883 61.886 58.000 0.005 0.000 1.248 116 F CB 0.357 39.343 39.000 -0.024 0.000 0.999 116 F HN 0.240 8.680 8.300 0.233 0.000 0.475 117 Q N -1.978 117.609 119.800 -0.354 0.000 2.123 117 Q HA -0.245 nan 4.340 nan 0.000 0.199 117 Q C 2.236 178.084 176.000 -0.254 0.000 0.966 117 Q CA 2.839 58.423 55.803 -0.365 0.000 0.845 117 Q CB 0.063 28.760 28.738 -0.069 0.000 0.907 117 Q HN -0.064 8.206 8.270 0.000 0.000 0.439 118 L N -4.110 117.028 121.223 -0.141 0.000 2.375 118 L HA -0.101 nan 4.340 nan 0.000 0.215 118 L C 1.112 177.937 176.870 -0.076 0.000 1.108 118 L CA 1.870 56.660 54.840 -0.083 0.000 0.830 118 L CB 0.698 42.740 42.059 -0.030 0.000 0.959 118 L HN -0.361 7.810 8.230 -0.098 0.000 0.457 119 L N -3.086 118.087 121.223 -0.083 0.000 2.519 119 L HA 0.025 nan 4.340 nan 0.000 0.194 119 L C 1.696 178.526 176.870 -0.067 0.000 1.072 119 L CA 1.732 56.550 54.840 -0.036 0.000 0.845 119 L CB 1.233 43.325 42.059 0.055 0.000 1.138 119 L HN -0.452 7.712 8.230 -0.109 0.000 0.487 120 V N 0.171 120.009 119.914 -0.127 0.000 2.255 120 V HA -0.439 nan 4.120 nan 0.000 0.243 120 V C 2.187 178.164 176.094 -0.195 0.000 1.038 120 V CA 4.209 66.438 62.300 -0.119 0.000 1.008 120 V CB -0.677 31.123 31.823 -0.038 0.000 0.645 120 V HN -0.679 7.416 8.190 -0.158 0.000 0.449 121 R N -1.826 118.413 120.500 -0.436 0.000 2.096 121 R HA -0.258 nan 4.340 nan 0.000 0.240 121 R C 0.278 176.492 176.300 -0.144 0.000 1.139 121 R CA 5.363 61.278 56.100 -0.308 0.000 0.952 121 R CB -2.582 27.469 30.300 -0.414 0.000 0.854 121 R HN -0.263 7.570 8.270 -0.728 0.000 0.436 122 P HA -0.137 nan 4.420 nan 0.000 0.218 122 P C 1.825 179.098 177.300 -0.045 0.000 1.149 122 P CA 2.924 65.982 63.100 -0.071 0.000 0.817 122 P CB -0.529 31.133 31.700 -0.064 0.000 0.785 123 L N -4.453 116.744 121.223 -0.043 0.000 2.265 123 L HA -0.215 nan 4.340 nan 0.000 0.215 123 L C 0.644 177.511 176.870 -0.006 0.000 1.117 123 L CA 2.280 57.111 54.840 -0.016 0.000 0.782 123 L CB -0.403 41.654 42.059 -0.004 0.000 0.914 123 L HN -0.668 7.437 8.230 -0.061 0.088 0.441 124 L N -2.310 118.906 121.223 -0.011 0.000 2.700 124 L HA 0.169 nan 4.340 nan 0.000 0.234 124 L C 0.424 177.296 176.870 0.003 0.000 1.156 124 L CA -1.273 53.571 54.840 0.007 0.000 0.946 124 L CB -0.292 41.782 42.059 0.025 0.000 1.216 124 L HN -0.577 7.460 8.230 -0.033 0.174 0.493 125 G N -2.100 106.696 108.800 -0.008 0.000 2.143 125 G HA2 -0.326 nan 3.960 nan 0.000 0.249 125 G HA3 -0.326 nan 3.960 nan 0.000 0.249 125 G C -0.434 174.461 174.900 -0.008 0.000 0.981 125 G CA 0.029 45.126 45.100 -0.005 0.000 0.665 125 G HN -0.250 7.857 8.290 -0.015 0.174 0.528 126 G N -0.345 108.443 108.800 -0.021 0.000 2.453 126 G HA2 0.271 nan 3.960 nan 0.000 0.323 126 G HA3 0.271 nan 3.960 nan 0.000 0.323 126 G C -2.122 172.754 174.900 -0.041 0.000 1.198 126 G CA -1.379 43.708 45.100 -0.022 0.000 0.959 126 G HN -0.124 8.016 8.290 -0.032 0.131 0.482 127 A N 0.409 123.212 122.820 -0.028 0.000 2.310 127 A HA 0.396 nan 4.320 nan 0.000 0.299 127 A C -2.484 175.076 177.584 -0.041 0.000 1.147 127 A CA -2.350 49.668 52.037 -0.032 0.000 0.818 127 A CB 0.286 19.277 19.000 -0.016 0.000 1.096 127 A HN 0.113 8.255 8.150 -0.015 0.000 0.495 128 P HA -0.147 nan 4.420 nan 0.000 0.266 128 P C -1.626 175.666 177.300 -0.014 0.000 1.195 128 P CA -0.183 62.885 63.100 -0.054 0.000 0.768 128 P CB 0.501 32.173 31.700 -0.047 0.000 0.838 129 D N 3.363 123.768 120.400 0.008 0.000 2.339 129 D HA 0.039 nan 4.640 nan 0.000 0.241 129 D C 0.492 176.809 176.300 0.028 0.000 1.183 129 D CA -1.177 52.840 54.000 0.030 0.000 0.859 129 D CB 1.332 42.167 40.800 0.060 0.000 1.067 129 D HN 0.114 8.881 8.370 0.006 -0.394 0.484 130 A N 7.090 129.920 122.820 0.017 0.000 1.940 130 A HA -0.317 nan 4.320 nan 0.000 0.219 130 A C 1.347 178.941 177.584 0.016 0.000 1.176 130 A CA 3.054 55.099 52.037 0.014 0.000 0.631 130 A CB -0.406 18.599 19.000 0.008 0.000 0.814 130 A HN 0.555 8.713 8.150 0.014 0.000 0.446 131 A N -2.968 119.863 122.820 0.018 0.000 1.930 131 A HA -0.201 nan 4.320 nan 0.000 0.217 131 A C 2.144 179.738 177.584 0.017 0.000 1.175 131 A CA 3.002 55.046 52.037 0.011 0.000 0.627 131 A CB -0.610 18.396 19.000 0.010 0.000 0.815 131 A HN -0.180 8.130 8.150 0.020 -0.148 0.443 132 V N -0.406 119.541 119.914 0.054 0.000 2.379 132 V HA -0.345 nan 4.120 nan 0.000 0.245 132 V C 1.854 178.034 176.094 0.143 0.000 1.044 132 V CA 4.138 66.511 62.300 0.121 0.000 1.036 132 V CB -0.496 31.420 31.823 0.154 0.000 0.664 132 V HN -0.611 7.803 8.190 0.055 -0.192 0.453 133 V N 0.392 120.357 119.914 0.086 0.000 2.295 133 V HA -0.549 nan 4.120 nan 0.000 0.246 133 V C 1.674 177.795 176.094 0.045 0.000 1.049 133 V CA 4.805 67.147 62.300 0.068 0.000 1.024 133 V CB -1.060 30.783 31.823 0.034 0.000 0.648 133 V HN 0.146 8.375 8.190 0.065 0.000 0.447 134 D N -1.266 119.143 120.400 0.015 0.000 2.104 134 D HA -0.283 nan 4.640 nan 0.000 0.194 134 D C 2.364 178.639 176.300 -0.040 0.000 0.994 134 D CA 3.445 57.441 54.000 -0.008 0.000 0.830 134 D CB -0.554 40.239 40.800 -0.012 0.000 0.959 134 D HN -0.059 8.320 8.370 0.016 0.000 0.452 135 K N -0.220 120.127 120.400 -0.088 0.000 2.009 135 K HA -0.385 nan 4.320 nan 0.000 0.210 135 K C 2.409 178.839 176.600 -0.282 0.000 1.049 135 K CA 3.298 59.459 56.287 -0.209 0.000 0.929 135 K CB 0.060 32.371 32.500 -0.315 0.000 0.714 135 K HN -0.355 7.856 8.250 -0.066 0.000 0.440 136 H N -1.791 117.262 119.070 -0.029 0.000 2.428 136 H HA -0.102 nan 4.556 nan 0.000 0.296 136 H C 2.278 177.577 175.328 -0.049 0.000 1.062 136 H CA 2.926 58.944 56.048 -0.049 0.000 1.350 136 H CB 0.155 29.876 29.762 -0.068 0.000 1.403 136 H HN -0.359 7.858 8.280 -0.106 0.000 0.533 137 A N -0.686 122.171 122.820 0.060 0.000 1.902 137 A HA -0.290 nan 4.320 nan 0.000 0.217 137 A C 1.921 179.513 177.584 0.014 0.000 1.181 137 A CA 3.539 55.593 52.037 0.028 0.000 0.623 137 A CB -1.004 18.009 19.000 0.021 0.000 0.818 137 A HN 0.592 8.775 8.150 0.055 0.000 0.443 138 E N -1.345 118.854 120.200 -0.001 0.000 2.072 138 E HA -0.356 nan 4.350 nan 0.000 0.190 138 E C 2.548 179.151 176.600 0.004 0.000 0.982 138 E CA 3.058 59.456 56.400 -0.003 0.000 0.803 138 E CB -0.180 29.510 29.700 -0.018 0.000 0.755 138 E HN -0.524 7.828 8.360 -0.013 0.000 0.453 139 Q N -0.127 119.669 119.800 -0.008 0.000 2.084 139 Q HA -0.294 nan 4.340 nan 0.000 0.202 139 Q C 2.751 178.780 176.000 0.048 0.000 0.978 139 Q CA 2.942 58.755 55.803 0.017 0.000 0.844 139 Q CB 0.104 28.841 28.738 -0.000 0.000 0.898 139 Q HN -0.354 7.895 8.270 -0.035 0.000 0.426 140 L N -0.573 120.669 121.223 0.033 0.000 2.056 140 L HA -0.305 nan 4.340 nan 0.000 0.207 140 L C 1.259 178.148 176.870 0.032 0.000 1.078 140 L CA 2.513 57.360 54.840 0.011 0.000 0.749 140 L CB -0.634 41.395 42.059 -0.050 0.000 0.901 140 L HN 0.094 8.235 8.230 0.031 0.106 0.433 141 A N -0.728 122.111 122.820 0.032 0.000 1.873 141 A HA -0.424 nan 4.320 nan 0.000 0.218 141 A C 2.126 179.745 177.584 0.058 0.000 1.193 141 A CA 3.567 55.630 52.037 0.042 0.000 0.629 141 A CB -0.843 18.177 19.000 0.034 0.000 0.826 141 A HN 0.231 8.287 8.150 0.024 0.108 0.447 142 K N -3.151 117.283 120.400 0.057 0.000 2.063 142 K HA -0.302 nan 4.320 nan 0.000 0.208 142 K C 2.599 179.258 176.600 0.098 0.000 1.048 142 K CA 2.425 58.752 56.287 0.067 0.000 0.928 142 K CB -0.620 31.913 32.500 0.055 0.000 0.713 142 K HN -0.486 7.792 8.250 0.046 0.000 0.442 143 V N 0.529 120.513 119.914 0.116 0.000 2.295 143 V HA -0.315 nan 4.120 nan 0.000 0.246 143 V C 2.094 178.320 176.094 0.221 0.000 1.049 143 V CA 4.436 66.846 62.300 0.183 0.000 1.024 143 V CB -0.578 31.371 31.823 0.210 0.000 0.648 143 V HN -0.329 7.920 8.190 0.098 0.000 0.447 144 L N -2.962 118.324 121.223 0.104 0.000 2.362 144 L HA -0.376 nan 4.340 nan 0.000 0.219 144 L C 2.060 179.027 176.870 0.162 0.000 1.134 144 L CA 2.709 57.595 54.840 0.077 0.000 0.807 144 L CB -1.059 41.020 42.059 0.033 0.000 0.927 144 L HN 0.467 8.565 8.230 0.079 0.179 0.447 145 D N -0.284 120.203 120.400 0.145 0.000 2.183 145 D HA -0.119 nan 4.640 nan 0.000 0.203 145 D C 2.254 178.644 176.300 0.150 0.000 0.969 145 D CA 3.566 57.642 54.000 0.126 0.000 0.842 145 D CB -0.270 40.585 40.800 0.091 0.000 0.957 145 D HN -0.277 8.016 8.370 0.129 0.154 0.484 146 V N 0.257 120.293 119.914 0.202 0.000 2.488 146 V HA -0.279 nan 4.120 nan 0.000 0.246 146 V C 1.981 178.239 176.094 0.273 0.000 1.046 146 V CA 3.626 66.055 62.300 0.215 0.000 1.053 146 V CB -0.557 31.383 31.823 0.195 0.000 0.679 146 V HN -0.586 7.621 8.190 0.218 0.114 0.458 147 Y N -0.923 119.436 120.300 0.099 0.000 2.200 147 Y HA -0.444 nan 4.550 nan 0.000 0.290 147 Y C 1.743 177.576 175.900 -0.112 0.000 1.137 147 Y CA 3.348 61.413 58.100 -0.059 0.000 1.163 147 Y CB -0.759 37.639 38.460 -0.104 0.000 0.988 147 Y HN -0.471 8.079 8.280 0.585 0.081 0.518 148 E N -0.093 120.198 120.200 0.152 0.000 2.058 148 E HA -0.450 nan 4.350 nan 0.000 0.194 148 E C 2.088 178.676 176.600 -0.019 0.000 0.997 148 E CA 2.953 59.410 56.400 0.096 0.000 0.801 148 E CB -0.597 29.189 29.700 0.142 0.000 0.746 148 E HN -0.076 8.307 8.360 0.213 0.105 0.450 149 A N -2.469 120.356 122.820 0.007 0.000 1.930 149 A HA -0.247 nan 4.320 nan 0.000 0.217 149 A C 2.220 179.744 177.584 -0.100 0.000 1.175 149 A CA 2.780 54.789 52.037 -0.046 0.000 0.627 149 A CB -0.750 18.259 19.000 0.015 0.000 0.815 149 A HN -0.614 7.575 8.150 0.066 0.000 0.443 150 H N -0.089 118.869 119.070 -0.187 0.000 2.326 150 H HA -0.195 nan 4.556 nan 0.000 0.301 150 H C 2.733 177.820 175.328 -0.402 0.000 1.081 150 H CA 3.198 59.070 56.048 -0.293 0.000 1.334 150 H CB 0.267 29.762 29.762 -0.445 0.000 1.385 150 H HN -0.555 7.688 8.280 0.055 0.071 0.504 151 L N -2.196 118.759 121.223 -0.446 0.000 2.465 151 L HA -0.256 nan 4.340 nan 0.000 0.224 151 L C 1.303 177.882 176.870 -0.486 0.000 1.145 151 L CA 1.636 56.176 54.840 -0.499 0.000 0.834 151 L CB -0.266 41.551 42.059 -0.403 0.000 0.944 151 L HN 0.422 8.372 8.230 -0.281 0.110 0.451 152 A N -2.028 120.403 122.820 -0.649 0.000 2.016 152 A HA -0.142 nan 4.320 nan 0.000 0.217 152 A C 0.903 178.222 177.584 -0.442 0.000 1.162 152 A CA 2.200 53.686 52.037 -0.919 0.000 0.662 152 A CB -0.382 18.109 19.000 -0.848 0.000 0.812 152 A HN -0.406 7.285 8.150 -0.513 0.151 0.450 153 R N -4.530 115.733 120.500 -0.394 0.000 2.362 153 R HA 0.076 nan 4.340 nan 0.000 0.227 153 R C -0.931 175.165 176.300 -0.339 0.000 0.905 153 R CA 0.195 56.111 56.100 -0.305 0.000 1.067 153 R CB 1.065 31.214 30.300 -0.251 0.000 1.078 153 R HN -0.592 7.266 8.270 -0.443 0.146 0.516 154 N N -3.476 114.957 118.700 -0.445 0.000 2.264 154 N HA 0.131 nan 4.740 nan 0.000 0.288 154 N C -0.975 174.341 175.510 -0.323 0.000 1.094 154 N CA -0.505 52.305 53.050 -0.401 0.000 0.817 154 N CB 2.801 40.904 38.487 -0.641 0.000 1.604 154 N HN -0.899 7.065 8.380 -0.488 0.124 0.473 155 K N 2.259 122.546 120.400 -0.188 0.000 2.025 155 K HA -0.132 nan 4.320 nan 0.000 0.207 155 K C -0.210 176.153 176.600 -0.395 0.000 1.049 155 K CA 2.871 59.028 56.287 -0.217 0.000 0.933 155 K CB 0.650 33.113 32.500 -0.062 0.000 0.714 155 K HN 0.315 8.494 8.250 -0.118 0.000 0.438 156 Y N -6.114 114.157 120.300 -0.047 0.000 2.659 156 Y HA 0.209 nan 4.550 nan 0.000 0.333 156 Y C 1.290 177.060 175.900 -0.217 0.000 1.064 156 Y CA -1.383 56.720 58.100 0.005 0.000 1.141 156 Y CB 2.702 41.249 38.460 0.145 0.000 1.316 156 Y HN -0.175 8.143 8.280 0.063 0.000 0.509 157 L N 1.790 122.968 121.223 -0.074 0.000 1.997 157 L HA -0.445 nan 4.340 nan 0.000 0.216 157 L C 1.552 178.323 176.870 -0.164 0.000 1.074 157 L CA 3.809 58.429 54.840 -0.367 0.000 0.763 157 L CB -0.459 41.395 42.059 -0.342 0.000 0.890 157 L HN 0.473 9.127 8.230 0.157 -0.330 0.434 158 A N -5.703 117.119 122.820 0.003 0.000 2.251 158 A HA 0.034 nan 4.320 nan 0.000 0.209 158 A C -0.717 176.896 177.584 0.049 0.000 1.187 158 A CA 0.069 52.144 52.037 0.063 0.000 0.823 158 A CB 0.377 19.423 19.000 0.076 0.000 0.846 158 A HN 0.311 8.486 8.150 0.043 0.000 0.486 159 G N -3.087 105.733 108.800 0.033 0.000 2.292 159 G HA2 -0.181 nan 3.960 nan 0.000 0.194 159 G HA3 -0.181 nan 3.960 nan 0.000 0.194 159 G C -1.437 173.522 174.900 0.100 0.000 1.329 159 G CA 0.171 45.287 45.100 0.028 0.000 1.100 159 G HN -0.528 7.603 8.290 0.032 0.178 0.470 160 D N 2.567 123.027 120.400 0.100 0.000 2.224 160 D HA -0.115 nan 4.640 nan 0.000 0.205 160 D C -0.107 176.347 176.300 0.257 0.000 0.965 160 D CA 2.672 56.764 54.000 0.152 0.000 0.852 160 D CB 0.398 41.250 40.800 0.087 0.000 0.947 160 D HN 0.411 8.819 8.370 0.063 0.000 0.494 161 E N -2.296 117.995 120.200 0.153 0.000 2.235 161 E HA 0.144 nan 4.350 nan 0.000 0.265 161 E C -1.615 174.855 176.600 -0.217 0.000 0.940 161 E CA -1.431 54.975 56.400 0.010 0.000 0.819 161 E CB 1.303 31.009 29.700 0.010 0.000 1.206 161 E HN -0.362 8.031 8.360 0.113 0.034 0.409 162 F N 1.583 121.082 119.950 -0.753 0.000 2.504 162 F HA -0.020 nan 4.527 nan 0.000 0.369 162 F C -0.898 174.743 175.800 -0.265 0.000 1.082 162 F CA 0.430 57.950 58.000 -0.799 0.000 1.216 162 F CB 0.618 39.139 39.000 -0.797 0.000 1.108 162 F HN 0.049 8.153 8.300 -0.327 0.000 0.554 163 T N 3.356 117.598 114.554 -0.520 0.000 2.724 163 T HA 0.426 nan 4.350 nan 0.000 0.274 163 T C -0.343 174.091 174.700 -0.442 0.000 0.984 163 T CA -1.838 60.076 62.100 -0.309 0.000 1.024 163 T CB 3.145 71.945 68.868 -0.113 0.000 1.320 163 T HN 0.442 8.658 8.240 -0.620 -0.349 0.555 164 L N 1.098 122.212 121.223 -0.182 0.000 2.079 164 L HA -0.270 nan 4.340 nan 0.000 0.210 164 L C 0.920 177.744 176.870 -0.077 0.000 1.081 164 L CA 3.047 57.821 54.840 -0.110 0.000 0.752 164 L CB -0.315 41.728 42.059 -0.025 0.000 0.896 164 L HN 0.384 8.554 8.230 -0.100 0.000 0.433 165 A N -2.563 120.246 122.820 -0.020 0.000 1.917 165 A HA -0.460 nan 4.320 nan 0.000 0.219 165 A C 1.725 179.444 177.584 0.225 0.000 1.182 165 A CA 3.441 55.554 52.037 0.126 0.000 0.633 165 A CB -1.148 17.959 19.000 0.179 0.000 0.819 165 A HN -0.208 7.915 8.150 -0.031 0.009 0.448 166 D N -1.242 119.162 120.400 0.008 0.000 2.162 166 D HA -0.187 nan 4.640 nan 0.000 0.203 166 D C 2.612 178.911 176.300 -0.001 0.000 0.967 166 D CA 3.515 57.567 54.000 0.085 0.000 0.840 166 D CB -0.271 40.495 40.800 -0.057 0.000 0.972 166 D HN -0.572 7.567 8.370 -0.209 0.106 0.482 167 A N 0.039 122.710 122.820 -0.249 0.000 1.972 167 A HA -0.258 nan 4.320 nan 0.000 0.219 167 A C 2.274 179.919 177.584 0.103 0.000 1.169 167 A CA 2.855 54.890 52.037 -0.003 0.000 0.635 167 A CB -0.629 18.383 19.000 0.021 0.000 0.810 167 A HN -0.356 7.493 8.150 -0.503 0.000 0.446 168 N N -2.302 116.453 118.700 0.091 0.000 2.453 168 N HA -0.210 nan 4.740 nan 0.000 0.183 168 N C 1.554 177.103 175.510 0.066 0.000 1.041 168 N CA 2.288 55.377 53.050 0.065 0.000 0.900 168 N CB -0.256 38.230 38.487 -0.002 0.000 0.961 168 N HN -0.153 8.250 8.380 0.066 0.016 0.443 169 H N -0.669 118.446 119.070 0.074 0.000 2.520 169 H HA 0.020 nan 4.556 nan 0.000 0.279 169 H C 1.067 176.426 175.328 0.052 0.000 0.990 169 H CA 2.876 58.931 56.048 0.012 0.000 1.288 169 H CB 0.111 29.806 29.762 -0.112 0.000 1.446 169 H HN -0.335 7.942 8.280 0.301 0.183 0.538 170 A N -0.692 122.218 122.820 0.149 0.000 1.903 170 A HA -0.428 nan 4.320 nan 0.000 0.219 170 A C 1.622 179.366 177.584 0.266 0.000 1.191 170 A CA 3.447 55.520 52.037 0.059 0.000 0.638 170 A CB -1.012 17.825 19.000 -0.272 0.000 0.823 170 A HN -0.438 7.684 8.150 0.141 0.113 0.451 171 S N -1.477 114.441 115.700 0.363 0.000 2.368 171 S HA -0.358 nan 4.470 nan 0.000 0.224 171 S C 2.102 176.870 174.600 0.279 0.000 1.029 171 S CA 3.240 61.669 58.200 0.380 0.000 0.988 171 S CB -0.068 63.265 63.200 0.221 0.000 0.838 171 S HN 0.111 8.616 8.310 0.324 0.000 0.462 172 Y N 2.260 122.737 120.300 0.295 0.000 2.314 172 Y HA -0.198 nan 4.550 nan 0.000 0.293 172 Y C 2.033 178.070 175.900 0.229 0.000 1.129 172 Y CA 3.587 61.862 58.100 0.292 0.000 1.201 172 Y CB -0.030 38.654 38.460 0.374 0.000 0.999 172 Y HN -0.811 7.780 8.280 0.519 0.000 0.541 173 L N -0.862 120.474 121.223 0.189 0.000 2.056 173 L HA -0.380 nan 4.340 nan 0.000 0.207 173 L C 1.821 178.377 176.870 -0.523 0.000 1.078 173 L CA 3.099 57.724 54.840 -0.357 0.000 0.749 173 L CB -0.266 41.197 42.059 -0.993 0.000 0.901 173 L HN -0.179 8.191 8.230 0.232 0.000 0.433 174 L N -0.618 120.523 121.223 -0.138 0.000 1.989 174 L HA -0.437 nan 4.340 nan 0.000 0.211 174 L C 2.343 179.290 176.870 0.127 0.000 1.071 174 L CA 3.733 58.719 54.840 0.244 0.000 0.749 174 L CB -0.846 41.551 42.059 0.564 0.000 0.890 174 L HN -0.184 8.063 8.230 0.028 0.000 0.431 175 Y N -2.256 118.058 120.300 0.025 0.000 2.181 175 Y HA -0.345 nan 4.550 nan 0.000 0.288 175 Y C 3.077 178.981 175.900 0.006 0.000 1.146 175 Y CA 4.146 62.244 58.100 -0.003 0.000 1.164 175 Y CB -0.406 38.001 38.460 -0.087 0.000 0.982 175 Y HN -0.362 8.232 8.280 0.523 0.000 0.515 176 L N -1.053 120.259 121.223 0.149 0.000 2.079 176 L HA -0.451 nan 4.340 nan 0.000 0.210 176 L C 2.243 179.126 176.870 0.023 0.000 1.081 176 L CA 2.983 57.864 54.840 0.069 0.000 0.752 176 L CB -0.439 41.639 42.059 0.032 0.000 0.896 176 L HN 0.269 8.609 8.230 0.184 0.000 0.433 177 S N -1.608 114.089 115.700 -0.005 0.000 2.442 177 S HA -0.235 nan 4.470 nan 0.000 0.236 177 S C 1.310 175.941 174.600 0.052 0.000 1.007 177 S CA 2.953 61.178 58.200 0.042 0.000 0.965 177 S CB -0.240 63.046 63.200 0.144 0.000 0.773 177 S HN -0.100 8.090 8.310 -0.039 0.097 0.504 178 K N -0.263 120.151 120.400 0.024 0.000 2.417 178 K HA 0.097 nan 4.320 nan 0.000 0.196 178 K C -0.056 176.550 176.600 0.010 0.000 1.023 178 K CA -0.119 56.169 56.287 0.002 0.000 1.122 178 K CB 0.387 32.854 32.500 -0.055 0.000 0.850 178 K HN -0.469 7.630 8.250 0.020 0.162 0.521 179 T N -3.263 111.305 114.554 0.023 0.000 2.949 179 T HA 0.521 nan 4.350 nan 0.000 0.287 179 T C -1.536 173.176 174.700 0.019 0.000 1.034 179 T CA -3.325 58.787 62.100 0.020 0.000 1.018 179 T CB 0.221 69.104 68.868 0.026 0.000 1.135 179 T HN -0.408 7.669 8.240 0.029 0.182 0.532 180 P HA 0.025 nan 4.420 nan 0.000 0.239 180 P C -0.156 177.154 177.300 0.018 0.000 1.184 180 P CA 1.345 64.453 63.100 0.014 0.000 0.760 180 P CB 0.041 31.746 31.700 0.008 0.000 0.884 181 K N -3.399 117.012 120.400 0.019 0.000 2.437 181 K HA 0.224 nan 4.320 nan 0.000 0.205 181 K C 0.488 177.101 176.600 0.023 0.000 1.026 181 K CA -1.635 54.664 56.287 0.019 0.000 1.153 181 K CB -0.844 31.665 32.500 0.015 0.000 0.863 181 K HN -0.296 7.914 8.250 0.018 0.051 0.502 182 A N 0.227 123.063 122.820 0.027 0.000 2.024 182 A HA -0.172 nan 4.320 nan 0.000 0.220 182 A C 1.547 179.156 177.584 0.042 0.000 1.164 182 A CA 3.029 55.086 52.037 0.032 0.000 0.643 182 A CB -0.569 18.460 19.000 0.047 0.000 0.806 182 A HN -0.229 7.774 8.150 0.028 0.163 0.451 183 G N -2.117 106.708 108.800 0.041 0.000 2.479 183 G HA2 -0.317 nan 3.960 nan 0.000 0.220 183 G HA3 -0.317 nan 3.960 nan 0.000 0.220 183 G C 1.172 176.101 174.900 0.049 0.000 1.115 183 G CA 1.536 46.664 45.100 0.046 0.000 0.757 183 G HN 0.072 8.360 8.290 0.036 0.024 0.560 184 L N 0.371 121.619 121.223 0.043 0.000 2.127 184 L HA -0.412 nan 4.340 nan 0.000 0.211 184 L C 2.122 179.032 176.870 0.066 0.000 1.089 184 L CA 2.695 57.564 54.840 0.047 0.000 0.757 184 L CB -0.273 41.807 42.059 0.035 0.000 0.899 184 L HN -0.398 7.817 8.230 0.035 0.036 0.434 185 V N -1.241 118.713 119.914 0.067 0.000 2.426 185 V HA -0.293 nan 4.120 nan 0.000 0.242 185 V C 2.038 178.205 176.094 0.123 0.000 1.036 185 V CA 3.774 66.132 62.300 0.096 0.000 1.044 185 V CB -0.779 31.068 31.823 0.039 0.000 0.688 185 V HN -0.332 7.872 8.190 0.050 0.017 0.462 186 A N 0.465 123.351 122.820 0.109 0.000 1.940 186 A HA -0.279 nan 4.320 nan 0.000 0.219 186 A C 0.971 178.605 177.584 0.084 0.000 1.176 186 A CA 3.182 55.285 52.037 0.110 0.000 0.631 186 A CB -0.450 18.607 19.000 0.095 0.000 0.814 186 A HN -0.407 7.798 8.150 0.091 0.000 0.446 187 A N -3.758 119.105 122.820 0.071 0.000 2.239 187 A HA -0.112 nan 4.320 nan 0.000 0.209 187 A C 0.286 177.907 177.584 0.062 0.000 1.171 187 A CA 0.650 52.722 52.037 0.058 0.000 0.768 187 A CB 0.391 19.422 19.000 0.051 0.000 0.790 187 A HN -0.279 7.896 8.150 0.072 0.018 0.478 188 R N -1.623 118.926 120.500 0.081 0.000 2.320 188 R HA 0.391 nan 4.340 nan 0.000 0.319 188 R C -2.058 174.288 176.300 0.076 0.000 0.969 188 R CA -3.489 52.666 56.100 0.092 0.000 0.857 188 R CB 0.073 30.445 30.300 0.120 0.000 1.160 188 R HN -0.565 7.582 8.270 0.095 0.180 0.491 189 P HA -0.383 nan 4.420 nan 0.000 0.216 189 P C 1.236 178.413 177.300 -0.205 0.000 1.167 189 P CA 3.282 66.296 63.100 -0.144 0.000 0.914 189 P CB 0.083 31.613 31.700 -0.283 0.000 0.793 190 H N -3.753 115.350 119.070 0.055 0.000 2.436 190 H HA -0.087 nan 4.556 nan 0.000 0.294 190 H C 2.676 178.079 175.328 0.125 0.000 1.048 190 H CA 3.512 59.588 56.048 0.047 0.000 1.353 190 H CB -0.190 29.556 29.762 -0.027 0.000 1.414 190 H HN -0.452 8.183 8.280 -0.074 -0.399 0.536 191 V N 1.446 121.516 119.914 0.260 0.000 2.295 191 V HA -0.482 nan 4.120 nan 0.000 0.246 191 V C 1.630 177.996 176.094 0.452 0.000 1.049 191 V CA 4.956 67.473 62.300 0.362 0.000 1.024 191 V CB -1.037 30.953 31.823 0.277 0.000 0.648 191 V HN -0.194 8.326 8.190 0.223 -0.197 0.447 192 K N -0.644 119.931 120.400 0.292 0.000 2.009 192 K HA -0.452 nan 4.320 nan 0.000 0.210 192 K C 1.888 178.633 176.600 0.242 0.000 1.049 192 K CA 3.722 60.178 56.287 0.281 0.000 0.929 192 K CB -0.152 32.447 32.500 0.167 0.000 0.714 192 K HN 0.302 8.679 8.250 0.212 0.000 0.440 193 A N -1.502 121.412 122.820 0.156 0.000 1.865 193 A HA -0.269 nan 4.320 nan 0.000 0.217 193 A C 1.627 179.301 177.584 0.151 0.000 1.191 193 A CA 3.054 55.149 52.037 0.096 0.000 0.623 193 A CB -1.103 17.922 19.000 0.043 0.000 0.826 193 A HN -0.220 7.999 8.150 0.115 0.000 0.444 194 W N -0.313 120.994 121.300 0.012 0.000 2.321 194 W HA -0.396 nan 4.660 nan 0.000 0.306 194 W C 1.358 177.950 176.519 0.121 0.000 1.217 194 W CA 3.737 61.078 57.345 -0.008 0.000 1.257 194 W CB -0.097 29.362 29.460 -0.003 0.000 1.145 194 W HN -0.153 8.150 8.180 0.382 0.107 0.509 195 W N -1.709 119.558 121.300 -0.056 0.000 2.381 195 W HA -0.530 nan 4.660 nan 0.000 0.301 195 W C 1.358 177.778 176.519 -0.164 0.000 1.205 195 W CA 2.577 59.755 57.345 -0.278 0.000 1.285 195 W CB 0.411 29.827 29.460 -0.073 0.000 1.133 195 W HN 0.312 8.719 8.180 0.524 0.086 0.521 196 E N -1.323 118.693 120.200 -0.306 0.000 2.150 196 E HA -0.431 nan 4.350 nan 0.000 0.193 196 E C 2.400 178.798 176.600 -0.337 0.000 0.985 196 E CA 2.903 59.041 56.400 -0.437 0.000 0.814 196 E CB -0.309 29.273 29.700 -0.195 0.000 0.752 196 E HN 0.134 8.412 8.360 -0.009 0.077 0.466 197 A N -0.230 122.469 122.820 -0.202 0.000 1.898 197 A HA -0.203 nan 4.320 nan 0.000 0.216 197 A C 2.013 179.491 177.584 -0.176 0.000 1.181 197 A CA 3.011 54.974 52.037 -0.123 0.000 0.620 197 A CB -0.621 18.366 19.000 -0.023 0.000 0.819 197 A HN 0.193 8.161 8.150 -0.137 0.100 0.442 198 I N -2.476 117.927 120.570 -0.278 0.000 2.226 198 I HA -0.478 nan 4.170 nan 0.000 0.245 198 I C 2.372 178.240 176.117 -0.415 0.000 1.100 198 I CA 3.648 64.758 61.300 -0.316 0.000 1.374 198 I CB -0.028 37.770 38.000 -0.337 0.000 1.057 198 I HN -0.581 7.356 8.210 -0.319 0.081 0.413 199 V N -0.572 118.978 119.914 -0.606 0.000 2.515 199 V HA -0.328 nan 4.120 nan 0.000 0.250 199 V C 1.226 177.251 176.094 -0.115 0.000 1.058 199 V CA 2.843 64.943 62.300 -0.334 0.000 1.064 199 V CB -1.480 29.977 31.823 -0.609 0.000 0.675 199 V HN -0.248 7.451 8.190 -0.819 0.000 0.461 200 A N -1.044 121.667 122.820 -0.183 0.000 2.070 200 A HA -0.200 nan 4.320 nan 0.000 0.220 200 A C 0.015 177.547 177.584 -0.085 0.000 1.159 200 A CA 1.017 52.984 52.037 -0.116 0.000 0.656 200 A CB 0.297 19.228 19.000 -0.116 0.000 0.800 200 A HN -0.425 7.563 8.150 -0.262 0.006 0.453 201 R N -0.964 119.476 120.500 -0.100 0.000 2.538 201 R HA -0.023 nan 4.340 nan 0.000 0.282 201 R C -1.473 174.808 176.300 -0.031 0.000 1.009 201 R CA -1.622 54.410 56.100 -0.114 0.000 1.063 201 R CB -0.473 29.695 30.300 -0.221 0.000 0.945 201 R HN -0.730 7.303 8.270 -0.126 0.162 0.414 202 P HA -0.252 nan 4.420 nan 0.000 0.215 202 P C 0.304 177.599 177.300 -0.007 0.000 1.157 202 P CA 2.998 66.080 63.100 -0.031 0.000 0.874 202 P CB -0.207 31.469 31.700 -0.039 0.000 0.790 203 A N -2.570 120.254 122.820 0.007 0.000 1.883 203 A HA -0.283 nan 4.320 nan 0.000 0.217 203 A C 1.838 179.481 177.584 0.098 0.000 1.186 203 A CA 2.858 54.926 52.037 0.051 0.000 0.624 203 A CB -0.777 18.262 19.000 0.065 0.000 0.822 203 A HN 0.099 8.235 8.150 -0.024 0.000 0.444 204 F N -0.689 119.244 119.950 -0.029 0.000 2.171 204 F HA -0.297 nan 4.527 nan 0.000 0.300 204 F C 1.496 177.296 175.800 -0.000 0.000 1.090 204 F CA 2.468 60.470 58.000 0.004 0.000 1.293 204 F CB -0.031 38.957 39.000 -0.019 0.000 1.013 204 F HN -0.067 8.345 8.300 0.186 0.000 0.486 205 Q N -1.510 118.244 119.800 -0.077 0.000 2.135 205 Q HA -0.401 nan 4.340 nan 0.000 0.204 205 Q C 2.734 178.641 176.000 -0.155 0.000 0.981 205 Q CA 2.858 58.581 55.803 -0.134 0.000 0.856 205 Q CB -0.835 27.864 28.738 -0.065 0.000 0.902 205 Q HN 0.025 8.214 8.270 0.027 0.098 0.425 206 K N 0.505 120.843 120.400 -0.103 0.000 2.001 206 K HA -0.318 nan 4.320 nan 0.000 0.208 206 K C 2.263 178.806 176.600 -0.095 0.000 1.048 206 K CA 3.429 59.672 56.287 -0.074 0.000 0.932 206 K CB -0.085 32.401 32.500 -0.024 0.000 0.715 206 K HN -0.343 7.761 8.250 -0.066 0.106 0.437 207 T N 2.199 116.681 114.554 -0.119 0.000 2.635 207 T HA -0.316 nan 4.350 nan 0.000 0.267 207 T C 2.780 177.355 174.700 -0.208 0.000 1.040 207 T CA 4.368 66.395 62.100 -0.121 0.000 1.156 207 T CB -0.431 68.354 68.868 -0.138 0.000 0.863 207 T HN -0.315 7.864 8.240 -0.102 0.000 0.430 208 V N 1.458 121.121 119.914 -0.418 0.000 2.332 208 V HA -0.376 nan 4.120 nan 0.000 0.248 208 V C 2.028 178.025 176.094 -0.162 0.000 1.055 208 V CA 3.962 66.070 62.300 -0.320 0.000 1.038 208 V CB -1.093 30.504 31.823 -0.376 0.000 0.651 208 V HN 0.146 7.957 8.190 -0.632 0.000 0.450 209 A N -0.579 122.155 122.820 -0.143 0.000 1.978 209 A HA -0.280 nan 4.320 nan 0.000 0.220 209 A C 0.902 178.449 177.584 -0.062 0.000 1.170 209 A CA 2.866 54.849 52.037 -0.089 0.000 0.636 209 A CB -0.719 18.232 19.000 -0.081 0.000 0.810 209 A HN -0.171 7.800 8.150 -0.175 0.074 0.448 210 A N -2.334 120.455 122.820 -0.052 0.000 2.119 210 A HA -0.073 nan 4.320 nan 0.000 0.216 210 A C 0.060 177.642 177.584 -0.002 0.000 1.152 210 A CA 0.274 52.298 52.037 -0.022 0.000 0.708 210 A CB 0.399 19.401 19.000 0.004 0.000 0.805 210 A HN -0.434 7.536 8.150 -0.065 0.140 0.460 211 I N 1.407 121.973 120.570 -0.006 0.000 2.517 211 I HA 0.033 nan 4.170 nan 0.000 0.285 211 I C -1.007 175.112 176.117 0.003 0.000 1.106 211 I CA -2.365 58.946 61.300 0.018 0.000 1.402 211 I CB 0.283 38.295 38.000 0.020 0.000 1.399 211 I HN -0.639 7.399 8.210 -0.033 0.152 0.535 212 P HA 0.051 nan 4.420 nan 0.000 0.238 212 P C -1.437 175.866 177.300 0.005 0.000 1.714 212 P CA -0.444 62.661 63.100 0.008 0.000 0.908 212 P CB -0.960 30.750 31.700 0.016 0.000 1.893 213 L N 4.138 125.355 121.223 -0.010 0.000 2.462 213 L HA 0.104 nan 4.340 nan 0.000 0.272 213 L C -0.486 176.373 176.870 -0.017 0.000 1.166 213 L CA -1.677 53.151 54.840 -0.021 0.000 0.880 213 L CB -1.268 40.760 42.059 -0.052 0.000 1.142 213 L HN -0.119 8.030 8.230 -0.018 0.070 0.473 214 P HA 0.266 nan 4.420 nan 0.000 0.271 214 P C -2.588 174.703 177.300 -0.014 0.000 1.233 214 P CA -0.891 62.203 63.100 -0.009 0.000 0.789 214 P CB -0.557 31.140 31.700 -0.004 0.000 0.951 215 P HA 0.382 nan 4.420 nan 0.000 0.279 215 P C -2.360 174.933 177.300 -0.011 0.000 1.252 215 P CA -1.343 61.750 63.100 -0.012 0.000 0.811 215 P CB -0.701 30.993 31.700 -0.010 0.000 1.035 216 P HA 0.185 nan 4.420 nan 0.000 0.273 216 P C -1.923 175.372 177.300 -0.007 0.000 1.252 216 P CA -0.391 62.704 63.100 -0.009 0.000 0.809 216 P CB -1.325 30.370 31.700 -0.009 0.000 1.017 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 217 P CB 0.000 31.697 31.700 -0.005 0.000 0.726