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 1ljr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGLELFLDLV SQPSRAVYIF AKKNGIPLEL RTVDLVKGQH KSKEFLQINS DATA SEQUENCE LGKLPTLKDG DFILTESSAI LIYLSCKYQT PDHWYPSDLQ ARARVHEYLG DATA SEQUENCE WHADCIRGTF GIPLWVQVLG PLIGVQVPEE KVERNRTAMD QALQWLEDKF DATA SEQUENCE LGDRPFLAGQ QVTLADLMAL EELMQPVALG YELFEGRPRL AAWRGRVEAF DATA SEQUENCE LGAELCQEAH SIILSILEQA AKKTLPTPSP EAYQAMLLRI ARIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 G N 2.783 111.636 108.800 0.089 0.000 3.781 2 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.224 2 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.224 2 G C 0.434 175.386 174.900 0.086 0.000 1.335 2 G CA 1.232 46.380 45.100 0.080 0.000 1.052 2 G HN 1.185 nan 8.290 nan 0.000 0.598 3 L N 0.763 122.060 121.223 0.123 0.000 3.677 3 L HA -0.104 4.235 4.340 -0.000 0.000 0.593 3 L C 0.467 177.380 176.870 0.071 0.000 1.057 3 L CA 1.782 56.703 54.840 0.135 0.000 0.993 3 L CB -0.950 41.207 42.059 0.164 0.000 1.143 3 L HN 0.767 nan 8.230 nan 0.000 0.745 4 E N 3.349 123.587 120.200 0.064 0.000 2.202 4 E HA 0.700 5.050 4.350 -0.000 0.000 0.272 4 E C -0.674 175.896 176.600 -0.050 0.000 0.951 4 E CA -1.196 55.158 56.400 -0.077 0.000 0.813 4 E CB 2.266 31.831 29.700 -0.225 0.000 1.151 4 E HN 0.297 nan 8.360 nan 0.000 0.398 5 L N 2.457 123.586 121.223 -0.158 0.000 2.377 5 L HA 0.406 4.746 4.340 -0.000 0.000 0.270 5 L C -1.791 175.032 176.870 -0.077 0.000 0.991 5 L CA -0.545 54.299 54.840 0.006 0.000 0.851 5 L CB 0.369 42.458 42.059 0.050 0.000 1.218 5 L HN 0.422 nan 8.230 nan 0.000 0.420 6 F N 6.661 126.663 119.950 0.087 0.000 2.427 6 F HA 0.677 5.204 4.527 -0.000 0.000 0.352 6 F C 0.396 176.213 175.800 0.028 0.000 1.100 6 F CA -0.419 57.626 58.000 0.073 0.000 1.191 6 F CB 0.798 39.914 39.000 0.193 0.000 1.128 6 F HN 0.567 nan 8.300 nan 0.000 0.533 7 L N 0.326 121.605 121.223 0.092 0.000 2.947 7 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 7 L C -2.210 174.625 176.870 -0.058 0.000 1.004 7 L CA -0.986 53.865 54.840 0.019 0.000 0.937 7 L CB 2.404 44.485 42.059 0.036 0.000 1.496 7 L HN 0.368 nan 8.230 nan 0.000 0.409 8 D N 1.575 121.921 120.400 -0.091 0.000 2.629 8 D HA 0.375 5.015 4.640 -0.000 0.000 0.250 8 D C 0.227 176.451 176.300 -0.127 0.000 1.126 8 D CA -0.448 53.479 54.000 -0.122 0.000 0.852 8 D CB 2.471 43.181 40.800 -0.150 0.000 1.335 8 D HN 0.771 nan 8.370 nan 0.000 0.518 9 L N 3.429 124.556 121.223 -0.158 0.000 2.711 9 L HA 0.001 4.341 4.340 -0.000 0.000 0.242 9 L C 1.438 178.222 176.870 -0.144 0.000 1.153 9 L CA 0.117 54.846 54.840 -0.185 0.000 0.898 9 L CB 0.167 42.068 42.059 -0.265 0.000 1.044 9 L HN 0.345 nan 8.230 nan 0.000 0.437 10 V N -2.004 117.832 119.914 -0.129 0.000 2.685 10 V HA -0.034 4.086 4.120 -0.000 0.000 0.244 10 V C 1.433 177.463 176.094 -0.107 0.000 1.054 10 V CA 0.496 62.722 62.300 -0.124 0.000 1.076 10 V CB 0.470 32.212 31.823 -0.135 0.000 0.725 10 V HN 0.384 nan 8.190 nan 0.000 0.467 11 S N 1.506 117.149 115.700 -0.095 0.000 2.516 11 S HA 0.015 4.485 4.470 -0.000 0.000 0.282 11 S C 1.471 176.056 174.600 -0.025 0.000 1.286 11 S CA -0.455 57.712 58.200 -0.055 0.000 1.066 11 S CB 0.896 64.064 63.200 -0.053 0.000 0.884 11 S HN 0.503 nan 8.310 nan 0.000 0.491 12 Q N 5.665 125.469 119.800 0.007 0.000 2.119 12 Q HA -0.023 4.316 4.340 -0.000 0.000 0.201 12 Q C -1.162 174.880 176.000 0.069 0.000 0.972 12 Q CA 1.047 56.871 55.803 0.035 0.000 0.847 12 Q CB -2.185 26.594 28.738 0.068 0.000 0.903 12 Q HN 0.603 nan 8.270 nan 0.000 0.433 13 P HA 0.038 nan 4.420 nan 0.000 0.226 13 P C 0.984 178.326 177.300 0.070 0.000 1.153 13 P CA 0.961 64.109 63.100 0.081 0.000 0.777 13 P CB 0.111 31.858 31.700 0.078 0.000 0.794 14 S N 0.190 115.921 115.700 0.052 0.000 2.377 14 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 14 S C 2.039 176.693 174.600 0.090 0.000 1.030 14 S CA 0.734 58.965 58.200 0.052 0.000 0.970 14 S CB -0.458 62.743 63.200 0.002 0.000 0.830 14 S HN 0.206 nan 8.310 nan 0.000 0.473 15 R N 1.503 122.046 120.500 0.072 0.000 2.073 15 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 15 R C 2.639 179.072 176.300 0.223 0.000 1.134 15 R CA 1.222 57.403 56.100 0.136 0.000 0.952 15 R CB -0.668 29.679 30.300 0.078 0.000 0.850 15 R HN 0.395 nan 8.270 nan 0.000 0.433 16 A N 1.034 123.952 122.820 0.164 0.000 1.873 16 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 16 A C 2.437 180.109 177.584 0.147 0.000 1.193 16 A CA 1.951 54.085 52.037 0.160 0.000 0.629 16 A CB -0.837 18.232 19.000 0.116 0.000 0.826 16 A HN 0.132 nan 8.150 nan 0.000 0.447 17 V N -1.344 118.637 119.914 0.113 0.000 2.295 17 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 17 V C 2.404 178.586 176.094 0.147 0.000 1.049 17 V CA 2.138 64.490 62.300 0.087 0.000 1.024 17 V CB -1.105 30.752 31.823 0.058 0.000 0.648 17 V HN 0.742 nan 8.190 nan 0.000 0.447 18 Y N 0.483 120.811 120.300 0.047 0.000 2.193 18 Y HA -0.272 4.278 4.550 -0.000 0.000 0.285 18 Y C 2.193 178.119 175.900 0.044 0.000 1.166 18 Y CA 1.887 60.009 58.100 0.035 0.000 1.181 18 Y CB -0.247 38.229 38.460 0.027 0.000 0.976 18 Y HN 0.201 nan 8.280 nan 0.000 0.520 19 I N -0.890 119.743 120.570 0.105 0.000 2.163 19 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 19 I C 2.272 178.350 176.117 -0.065 0.000 1.081 19 I CA 1.546 62.845 61.300 -0.001 0.000 1.353 19 I CB -0.557 37.558 38.000 0.191 0.000 1.054 19 I HN 0.299 nan 8.210 nan 0.000 0.407 20 F N 1.816 121.666 119.950 -0.166 0.000 2.065 20 F HA -0.339 4.187 4.527 -0.000 0.000 0.298 20 F C 2.501 178.104 175.800 -0.329 0.000 1.112 20 F CA 1.872 59.670 58.000 -0.336 0.000 1.212 20 F CB -0.392 38.373 39.000 -0.391 0.000 0.975 20 F HN 0.034 nan 8.300 nan 0.000 0.476 21 A N 0.315 123.101 122.820 -0.057 0.000 1.865 21 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 21 A C 2.321 179.724 177.584 -0.302 0.000 1.191 21 A CA 1.980 53.910 52.037 -0.179 0.000 0.623 21 A CB -0.843 18.089 19.000 -0.113 0.000 0.826 21 A HN 0.446 nan 8.150 nan 0.000 0.444 22 K N -0.664 119.520 120.400 -0.360 0.000 1.991 22 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 22 K C 2.274 178.711 176.600 -0.271 0.000 1.049 22 K CA 1.856 57.925 56.287 -0.363 0.000 0.932 22 K CB -0.222 31.953 32.500 -0.542 0.000 0.717 22 K HN 0.332 nan 8.250 nan 0.000 0.441 23 K N 1.487 121.735 120.400 -0.254 0.000 2.063 23 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 23 K C 1.291 177.768 176.600 -0.205 0.000 1.048 23 K CA 1.821 57.997 56.287 -0.185 0.000 0.928 23 K CB -0.283 32.169 32.500 -0.081 0.000 0.713 23 K HN 0.165 nan 8.250 nan 0.000 0.442 24 N N -0.770 117.712 118.700 -0.363 0.000 2.461 24 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 24 N C -0.432 174.945 175.510 -0.221 0.000 1.134 24 N CA 0.455 53.305 53.050 -0.333 0.000 0.878 24 N CB 0.255 38.346 38.487 -0.660 0.000 0.972 24 N HN 0.396 nan 8.380 nan 0.000 0.456 25 G N 1.506 110.178 108.800 -0.213 0.000 2.381 25 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.281 25 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.281 25 G C -0.493 174.319 174.900 -0.146 0.000 0.984 25 G CA -0.049 44.960 45.100 -0.153 0.000 1.339 25 G HN 0.234 nan 8.290 nan 0.000 0.485 26 I N 2.939 123.387 120.570 -0.203 0.000 2.406 26 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 26 I C -1.646 174.361 176.117 -0.183 0.000 0.999 26 I CA -2.588 58.561 61.300 -0.251 0.000 1.124 26 I CB 2.110 39.823 38.000 -0.478 0.000 1.289 26 I HN 0.091 nan 8.210 nan 0.000 0.441 27 P HA 0.164 nan 4.420 nan 0.000 0.262 27 P C -1.016 176.250 177.300 -0.056 0.000 1.199 27 P CA 0.292 63.369 63.100 -0.039 0.000 0.763 27 P CB 0.655 32.376 31.700 0.034 0.000 0.790 28 L N 2.387 123.580 121.223 -0.049 0.000 2.472 28 L HA 0.296 4.635 4.340 -0.000 0.000 0.260 28 L C 0.104 176.955 176.870 -0.032 0.000 0.963 28 L CA -0.784 54.032 54.840 -0.039 0.000 0.829 28 L CB 2.916 44.942 42.059 -0.055 0.000 1.348 28 L HN 0.188 nan 8.230 nan 0.000 0.408 29 E N 3.998 124.172 120.200 -0.043 0.000 1.993 29 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 29 E C -0.596 175.930 176.600 -0.123 0.000 1.008 29 E CA -0.388 55.969 56.400 -0.073 0.000 0.814 29 E CB 0.878 30.529 29.700 -0.082 0.000 1.098 29 E HN 0.387 nan 8.360 nan 0.000 0.407 30 L N 3.717 124.895 121.223 -0.074 0.000 2.530 30 L HA 0.057 4.397 4.340 -0.000 0.000 0.273 30 L C 0.674 177.456 176.870 -0.147 0.000 1.141 30 L CA 0.251 55.048 54.840 -0.071 0.000 0.905 30 L CB -0.062 42.004 42.059 0.011 0.000 1.202 30 L HN 0.082 nan 8.230 nan 0.000 0.473 31 R N 2.232 122.577 120.500 -0.259 0.000 2.280 31 R HA 0.225 4.564 4.340 -0.000 0.000 0.326 31 R C -0.301 175.923 176.300 -0.126 0.000 1.080 31 R CA -0.216 55.692 56.100 -0.320 0.000 1.002 31 R CB 0.617 30.346 30.300 -0.950 0.000 1.136 31 R HN 0.439 nan 8.270 nan 0.000 0.509 32 T N 2.290 116.798 114.554 -0.077 0.000 2.916 32 T HA 0.228 4.578 4.350 -0.000 0.000 0.303 32 T C -0.229 174.444 174.700 -0.045 0.000 1.025 32 T CA -0.060 62.005 62.100 -0.058 0.000 1.142 32 T CB 0.689 69.523 68.868 -0.057 0.000 0.947 32 T HN 0.158 nan 8.240 nan 0.000 0.544 33 V N 3.661 123.526 119.914 -0.080 0.000 2.439 33 V HA 0.179 4.299 4.120 -0.000 0.000 0.277 33 V C 0.029 176.048 176.094 -0.125 0.000 1.008 33 V CA -1.099 61.124 62.300 -0.129 0.000 0.846 33 V CB 1.450 33.100 31.823 -0.288 0.000 1.031 33 V HN 0.838 nan 8.190 nan 0.000 0.441 34 D N 3.844 124.200 120.400 -0.074 0.000 2.383 34 D HA 0.071 4.710 4.640 -0.000 0.000 0.275 34 D C 1.068 177.337 176.300 -0.053 0.000 1.344 34 D CA 0.495 54.458 54.000 -0.063 0.000 0.984 34 D CB 0.913 41.694 40.800 -0.031 0.000 1.104 34 D HN 0.457 nan 8.370 nan 0.000 0.524 35 L N 3.652 124.786 121.223 -0.149 0.000 1.961 35 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 35 L C 2.595 179.455 176.870 -0.017 0.000 1.072 35 L CA 0.800 55.481 54.840 -0.265 0.000 0.749 35 L CB -0.510 41.317 42.059 -0.387 0.000 0.889 35 L HN 0.323 nan 8.230 nan 0.000 0.432 36 V N -0.223 119.657 119.914 -0.058 0.000 2.439 36 V HA -0.364 3.756 4.120 -0.000 0.000 0.253 36 V C 2.447 178.564 176.094 0.038 0.000 1.074 36 V CA 2.124 64.411 62.300 -0.021 0.000 1.076 36 V CB -0.819 30.966 31.823 -0.065 0.000 0.664 36 V HN 0.432 nan 8.190 nan 0.000 0.461 37 K N -0.032 120.390 120.400 0.038 0.000 2.076 37 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 37 K C 1.451 178.102 176.600 0.084 0.000 1.051 37 K CA 1.215 57.531 56.287 0.048 0.000 0.949 37 K CB 0.065 32.581 32.500 0.025 0.000 0.726 37 K HN 0.600 nan 8.250 nan 0.000 0.443 38 G N 0.275 109.164 108.800 0.148 0.000 2.145 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.145 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.145 38 G C 0.341 175.278 174.900 0.062 0.000 1.017 38 G CA 0.171 45.345 45.100 0.125 0.000 0.682 38 G HN 0.322 nan 8.290 nan 0.000 0.504 39 Q N -0.356 119.522 119.800 0.131 0.000 2.224 39 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 39 Q C 2.124 178.111 176.000 -0.022 0.000 0.970 39 Q CA 1.317 57.145 55.803 0.040 0.000 0.865 39 Q CB -0.146 28.588 28.738 -0.006 0.000 0.922 39 Q HN 0.935 nan 8.270 nan 0.000 0.445 40 H N -0.628 118.308 119.070 -0.223 0.000 2.563 40 H HA 0.097 4.653 4.556 -0.000 0.000 0.272 40 H C 0.782 176.245 175.328 0.226 0.000 1.005 40 H CA 0.490 56.347 56.048 -0.318 0.000 1.171 40 H CB 0.156 29.772 29.762 -0.244 0.000 1.351 40 H HN 0.057 nan 8.280 nan 0.000 0.602 41 K N 1.152 121.455 120.400 -0.163 0.000 2.373 41 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 41 K C 0.558 177.167 176.600 0.016 0.000 1.054 41 K CA 0.281 56.501 56.287 -0.112 0.000 1.065 41 K CB 0.908 33.262 32.500 -0.243 0.000 0.886 41 K HN 0.281 nan 8.250 nan 0.000 0.546 42 S N 1.436 117.179 115.700 0.071 0.000 2.537 42 S HA 0.093 4.563 4.470 -0.000 0.000 0.286 42 S C 1.054 175.706 174.600 0.088 0.000 1.299 42 S CA -0.207 58.040 58.200 0.078 0.000 1.067 42 S CB 1.109 64.365 63.200 0.093 0.000 0.864 42 S HN 0.109 nan 8.310 nan 0.000 0.494 43 K N 2.337 122.763 120.400 0.043 0.000 2.097 43 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 43 K C 2.215 178.829 176.600 0.023 0.000 1.052 43 K CA 2.234 58.534 56.287 0.021 0.000 0.932 43 K CB -0.337 32.171 32.500 0.012 0.000 0.716 43 K HN 0.874 nan 8.250 nan 0.000 0.455 44 E N 0.647 120.878 120.200 0.053 0.000 2.038 44 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 44 E C 2.112 178.751 176.600 0.065 0.000 1.000 44 E CA 1.273 57.708 56.400 0.059 0.000 0.803 44 E CB -0.623 29.131 29.700 0.089 0.000 0.750 44 E HN 0.317 nan 8.360 nan 0.000 0.448 45 F N 2.222 122.150 119.950 -0.036 0.000 2.134 45 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 45 F C 2.212 177.945 175.800 -0.111 0.000 1.097 45 F CA 1.010 58.963 58.000 -0.078 0.000 1.264 45 F CB -0.237 38.743 39.000 -0.034 0.000 1.001 45 F HN -0.125 nan 8.300 nan 0.000 0.479 46 L N -0.155 120.975 121.223 -0.155 0.000 2.265 46 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 46 L C 2.352 179.068 176.870 -0.256 0.000 1.117 46 L CA 0.821 55.519 54.840 -0.237 0.000 0.782 46 L CB -0.737 41.267 42.059 -0.091 0.000 0.914 46 L HN 0.195 nan 8.230 nan 0.000 0.441 47 Q N -0.105 119.575 119.800 -0.199 0.000 2.369 47 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 47 Q C 2.130 177.984 176.000 -0.243 0.000 0.963 47 Q CA 1.170 56.874 55.803 -0.166 0.000 0.894 47 Q CB 0.278 28.959 28.738 -0.095 0.000 0.965 47 Q HN 0.634 nan 8.270 nan 0.000 0.475 48 I N -0.479 119.850 120.570 -0.402 0.000 2.810 48 I HA -0.011 4.159 4.170 -0.000 0.000 0.262 48 I C 0.721 176.477 176.117 -0.601 0.000 1.131 48 I CA 0.230 61.219 61.300 -0.519 0.000 1.453 48 I CB 0.271 37.840 38.000 -0.719 0.000 1.161 48 I HN -0.036 nan 8.210 nan 0.000 0.444 49 N N 0.080 118.308 118.700 -0.787 0.000 2.533 49 N HA 0.099 4.839 4.740 -0.000 0.000 0.289 49 N C 0.569 175.822 175.510 -0.428 0.000 1.103 49 N CA -0.128 52.568 53.050 -0.591 0.000 0.877 49 N CB 1.367 39.467 38.487 -0.645 0.000 1.419 49 N HN 0.023 nan 8.380 nan 0.000 0.517 50 S N 3.188 118.730 115.700 -0.264 0.000 2.400 50 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 50 S C 1.728 176.256 174.600 -0.120 0.000 1.025 50 S CA 0.716 58.814 58.200 -0.170 0.000 0.993 50 S CB -0.358 62.766 63.200 -0.127 0.000 0.808 50 S HN 0.605 nan 8.310 nan 0.000 0.478 51 L N 1.339 122.497 121.223 -0.109 0.000 2.362 51 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 51 L C 1.837 178.724 176.870 0.028 0.000 1.134 51 L CA 0.454 55.270 54.840 -0.040 0.000 0.807 51 L CB -1.335 40.705 42.059 -0.032 0.000 0.927 51 L HN 0.602 nan 8.230 nan 0.000 0.447 52 G N 1.391 110.218 108.800 0.046 0.000 2.323 52 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 52 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 52 G C 0.053 175.202 174.900 0.416 0.000 1.040 52 G CA 0.364 45.636 45.100 0.287 0.000 0.942 52 G HN 0.402 nan 8.290 nan 0.000 0.506 53 K N -0.938 119.675 120.400 0.354 0.000 2.281 53 K HA 0.795 5.115 4.320 -0.000 0.000 0.242 53 K C 0.011 176.770 176.600 0.264 0.000 0.971 53 K CA -0.906 55.542 56.287 0.268 0.000 0.834 53 K CB 1.997 34.580 32.500 0.139 0.000 1.181 53 K HN 0.118 nan 8.250 nan 0.000 0.435 54 L N 2.692 123.993 121.223 0.129 0.000 2.362 54 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 54 L C -2.329 174.577 176.870 0.061 0.000 1.002 54 L CA -2.074 52.817 54.840 0.085 0.000 0.818 54 L CB 2.313 44.346 42.059 -0.043 0.000 1.298 54 L HN 0.468 nan 8.230 nan 0.000 0.420 55 P HA 0.280 nan 4.420 nan 0.000 0.287 55 P C -1.061 176.318 177.300 0.132 0.000 1.270 55 P CA -0.378 62.790 63.100 0.114 0.000 0.844 55 P CB 1.896 33.653 31.700 0.096 0.000 1.068 56 T N 0.937 115.613 114.554 0.204 0.000 2.893 56 T HA 0.574 4.924 4.350 -0.000 0.000 0.293 56 T C -1.332 173.505 174.700 0.229 0.000 1.027 56 T CA -0.713 61.469 62.100 0.136 0.000 0.988 56 T CB 0.826 69.729 68.868 0.058 0.000 1.043 56 T HN 0.277 nan 8.240 nan 0.000 0.461 57 L N 3.438 124.727 121.223 0.110 0.000 2.329 57 L HA 0.713 5.053 4.340 -0.000 0.000 0.279 57 L C -0.415 176.521 176.870 0.110 0.000 1.014 57 L CA -0.444 54.491 54.840 0.159 0.000 0.814 57 L CB 1.478 43.583 42.059 0.076 0.000 1.257 57 L HN 0.748 nan 8.230 nan 0.000 0.424 58 K N 4.263 124.813 120.400 0.250 0.000 2.473 58 K HA 0.230 4.550 4.320 -0.000 0.000 0.246 58 K C -1.337 175.384 176.600 0.202 0.000 1.011 58 K CA -0.452 55.952 56.287 0.197 0.000 0.984 58 K CB 0.549 33.247 32.500 0.330 0.000 1.250 58 K HN 0.693 nan 8.250 nan 0.000 0.454 59 D N 3.877 124.408 120.400 0.217 0.000 2.373 59 D HA 0.275 4.915 4.640 -0.000 0.000 0.227 59 D C 0.617 177.072 176.300 0.257 0.000 1.091 59 D CA 0.741 54.907 54.000 0.276 0.000 0.840 59 D CB 1.111 42.155 40.800 0.407 0.000 1.060 59 D HN 0.854 nan 8.370 nan 0.000 0.502 60 G N 5.217 114.132 108.800 0.190 0.000 2.556 60 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.283 60 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.283 60 G C 0.436 175.422 174.900 0.144 0.000 1.177 60 G CA 0.565 45.758 45.100 0.155 0.000 0.978 60 G HN 0.652 nan 8.290 nan 0.000 0.554 61 D N -0.297 120.188 120.400 0.142 0.000 2.424 61 D HA 0.373 5.013 4.640 -0.000 0.000 0.220 61 D C 0.331 176.704 176.300 0.121 0.000 1.150 61 D CA -0.235 53.826 54.000 0.102 0.000 0.831 61 D CB -0.046 40.799 40.800 0.075 0.000 0.981 61 D HN 0.373 nan 8.370 nan 0.000 0.500 62 F N 1.672 121.629 119.950 0.012 0.000 2.303 62 F HA 0.417 4.944 4.527 -0.000 0.000 0.368 62 F C -0.667 175.100 175.800 -0.055 0.000 1.105 62 F CA -1.321 56.668 58.000 -0.018 0.000 1.153 62 F CB 0.196 39.199 39.000 0.004 0.000 1.362 62 F HN -0.246 nan 8.300 nan 0.000 0.511 63 I N 7.071 127.312 120.570 -0.549 0.000 2.342 63 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 63 I C -0.742 174.933 176.117 -0.737 0.000 1.010 63 I CA -0.454 60.547 61.300 -0.499 0.000 1.308 63 I CB 1.335 39.126 38.000 -0.348 0.000 1.400 63 I HN 0.543 nan 8.210 nan 0.000 0.488 64 L N 6.825 127.709 121.223 -0.565 0.000 2.386 64 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 64 L C 0.094 176.827 176.870 -0.228 0.000 0.993 64 L CA 0.060 54.619 54.840 -0.469 0.000 0.819 64 L CB 2.128 43.895 42.059 -0.485 0.000 1.294 64 L HN 0.787 nan 8.230 nan 0.000 0.414 65 T N 0.078 114.531 114.554 -0.168 0.000 2.919 65 T HA 0.704 5.053 4.350 -0.000 0.000 0.282 65 T C -0.899 173.771 174.700 -0.050 0.000 1.020 65 T CA -0.458 61.593 62.100 -0.081 0.000 0.994 65 T CB 1.365 70.191 68.868 -0.070 0.000 1.180 65 T HN 0.710 nan 8.240 nan 0.000 0.566 66 E N 0.215 120.406 120.200 -0.015 0.000 7.230 66 E HA -0.132 4.218 4.350 -0.000 0.000 0.212 66 E C 1.094 177.690 176.600 -0.007 0.000 0.998 66 E CA 0.675 57.073 56.400 -0.004 0.000 1.594 66 E CB -1.454 28.240 29.700 -0.009 0.000 0.917 66 E HN 0.933 nan 8.360 nan 0.000 0.275 67 S N 1.391 117.095 115.700 0.007 0.000 2.378 67 S HA -0.342 4.128 4.470 -0.000 0.000 0.229 67 S C 1.880 176.451 174.600 -0.049 0.000 1.052 67 S CA 2.156 60.350 58.200 -0.009 0.000 1.084 67 S CB -0.490 62.719 63.200 0.016 0.000 0.950 67 S HN 0.678 nan 8.310 nan 0.000 0.440 68 S N 3.951 119.632 115.700 -0.031 0.000 2.365 68 S HA -0.142 4.327 4.470 -0.000 0.000 0.221 68 S C 2.250 176.808 174.600 -0.069 0.000 1.037 68 S CA 1.215 59.385 58.200 -0.049 0.000 1.060 68 S CB -1.443 61.762 63.200 0.007 0.000 0.974 68 S HN 0.883 nan 8.310 nan 0.000 0.427 69 A N 1.932 124.737 122.820 -0.025 0.000 1.892 69 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 69 A C 2.264 179.848 177.584 -0.000 0.000 1.188 69 A CA 1.857 53.894 52.037 -0.001 0.000 0.631 69 A CB -1.056 17.948 19.000 0.007 0.000 0.822 69 A HN 0.526 nan 8.150 nan 0.000 0.447 70 I N -0.617 119.936 120.570 -0.029 0.000 2.076 70 I HA -0.301 3.868 4.170 -0.000 0.000 0.237 70 I C 2.510 178.591 176.117 -0.060 0.000 1.059 70 I CA 1.535 62.824 61.300 -0.018 0.000 1.317 70 I CB -0.399 37.585 38.000 -0.027 0.000 1.037 70 I HN 0.337 nan 8.210 nan 0.000 0.398 71 L N 0.240 121.338 121.223 -0.209 0.000 1.978 71 L HA -0.318 4.022 4.340 -0.000 0.000 0.218 71 L C 2.497 179.033 176.870 -0.557 0.000 1.075 71 L CA 1.840 56.371 54.840 -0.515 0.000 0.767 71 L CB -0.598 41.152 42.059 -0.515 0.000 0.890 71 L HN 0.258 nan 8.230 nan 0.000 0.434 72 I N -1.761 118.560 120.570 -0.414 0.000 2.099 72 I HA -0.388 3.782 4.170 -0.000 0.000 0.239 72 I C 2.536 178.552 176.117 -0.169 0.000 1.066 72 I CA 1.789 62.804 61.300 -0.476 0.000 1.324 72 I CB -0.585 37.159 38.000 -0.427 0.000 1.037 72 I HN 0.228 nan 8.210 nan 0.000 0.401 73 Y N 1.674 121.897 120.300 -0.129 0.000 2.040 73 Y HA -0.352 4.198 4.550 -0.000 0.000 0.275 73 Y C 2.430 178.354 175.900 0.041 0.000 1.171 73 Y CA 1.882 59.981 58.100 -0.002 0.000 1.123 73 Y CB -0.584 37.916 38.460 0.067 0.000 0.963 73 Y HN -0.036 nan 8.280 nan 0.000 0.493 74 L N 0.410 121.780 121.223 0.245 0.000 1.978 74 L HA -0.353 3.987 4.340 -0.000 0.000 0.218 74 L C 3.032 180.012 176.870 0.183 0.000 1.075 74 L CA 2.619 57.576 54.840 0.195 0.000 0.767 74 L CB -1.312 40.805 42.059 0.097 0.000 0.890 74 L HN 0.548 nan 8.230 nan 0.000 0.434 75 S N -1.795 113.950 115.700 0.075 0.000 2.380 75 S HA -0.300 4.170 4.470 -0.000 0.000 0.229 75 S C 2.130 176.826 174.600 0.160 0.000 1.043 75 S CA 1.685 60.011 58.200 0.210 0.000 1.038 75 S CB -1.202 62.038 63.200 0.066 0.000 0.872 75 S HN 0.523 nan 8.310 nan 0.000 0.456 76 C N 1.509 120.845 119.300 0.060 0.000 2.548 76 C HA 0.107 4.567 4.460 -0.000 0.000 0.284 76 C C 2.824 177.788 174.990 -0.043 0.000 1.252 76 C CA 1.126 60.160 59.018 0.026 0.000 1.725 76 C CB -1.122 26.609 27.740 -0.015 0.000 2.098 76 C HN 0.735 nan 8.230 nan 0.000 0.471 77 K N -0.588 119.707 120.400 -0.175 0.000 2.144 77 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 77 K C 0.806 177.228 176.600 -0.297 0.000 1.047 77 K CA 1.933 58.051 56.287 -0.281 0.000 0.927 77 K CB -0.246 32.009 32.500 -0.409 0.000 0.716 77 K HN 0.668 nan 8.250 nan 0.000 0.454 78 Y N 1.360 121.620 120.300 -0.067 0.000 2.625 78 Y HA 0.059 4.608 4.550 -0.000 0.000 0.285 78 Y C -0.030 175.870 175.900 0.001 0.000 1.168 78 Y CA -0.194 57.893 58.100 -0.022 0.000 1.250 78 Y CB -0.213 38.245 38.460 -0.003 0.000 1.130 78 Y HN 0.190 nan 8.280 nan 0.000 0.526 79 Q N -0.465 119.382 119.800 0.078 0.000 2.349 79 Q HA -0.252 4.088 4.340 -0.000 0.000 0.340 79 Q C -0.067 176.002 176.000 0.114 0.000 1.268 79 Q CA 1.026 56.876 55.803 0.079 0.000 1.017 79 Q CB -2.597 26.160 28.738 0.031 0.000 1.258 79 Q HN 0.453 nan 8.270 nan 0.000 0.438 80 T N -2.467 112.178 114.554 0.151 0.000 2.802 80 T HA 0.483 4.832 4.350 -0.000 0.000 0.305 80 T C -1.658 173.154 174.700 0.187 0.000 1.053 80 T CA -1.290 60.890 62.100 0.133 0.000 1.058 80 T CB 0.319 69.209 68.868 0.036 0.000 0.988 80 T HN 0.236 nan 8.240 nan 0.000 0.539 81 P HA -0.051 nan 4.420 nan 0.000 0.265 81 P C 0.732 178.113 177.300 0.135 0.000 1.167 81 P CA 0.238 63.467 63.100 0.215 0.000 0.760 81 P CB 0.383 32.277 31.700 0.323 0.000 0.783 82 D N 2.292 122.751 120.400 0.097 0.000 2.183 82 D HA -0.189 4.450 4.640 -0.000 0.000 0.203 82 D C 1.450 177.757 176.300 0.012 0.000 0.969 82 D CA 0.906 54.949 54.000 0.072 0.000 0.842 82 D CB -0.203 40.633 40.800 0.060 0.000 0.957 82 D HN 0.627 nan 8.370 nan 0.000 0.484 83 H N -0.930 118.143 119.070 0.005 0.000 2.431 83 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 83 H C 1.864 177.140 175.328 -0.087 0.000 1.115 83 H CA 1.149 57.119 56.048 -0.129 0.000 1.277 83 H CB -1.357 28.224 29.762 -0.303 0.000 1.372 83 H HN 0.353 nan 8.280 nan 0.000 0.516 84 W N 0.799 121.706 121.300 -0.655 0.000 2.333 84 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 84 W C 0.802 177.363 176.519 0.070 0.000 1.215 84 W CA 1.173 58.366 57.345 -0.253 0.000 1.278 84 W CB -0.107 29.279 29.460 -0.123 0.000 1.154 84 W HN 0.205 nan 8.180 nan 0.000 0.486 85 Y N 0.366 120.776 120.300 0.184 0.000 2.513 85 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 85 Y C -2.566 173.358 175.900 0.040 0.000 1.075 85 Y CA -3.760 54.392 58.100 0.087 0.000 1.190 85 Y CB -0.213 38.295 38.460 0.080 0.000 1.111 85 Y HN -0.327 nan 8.280 nan 0.000 0.644 86 P HA -0.041 nan 4.420 nan 0.000 0.263 86 P C 0.511 177.678 177.300 -0.221 0.000 1.162 86 P CA 0.964 63.994 63.100 -0.117 0.000 0.758 86 P CB 0.919 32.569 31.700 -0.085 0.000 0.773 87 S N 0.241 115.866 115.700 -0.125 0.000 2.496 87 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 87 S C 0.644 175.189 174.600 -0.091 0.000 0.996 87 S CA 0.235 58.365 58.200 -0.116 0.000 0.927 87 S CB -0.456 62.715 63.200 -0.049 0.000 0.774 87 S HN 0.581 nan 8.310 nan 0.000 0.524 88 D N 1.677 122.032 120.400 -0.076 0.000 2.458 88 D HA 0.049 4.688 4.640 -0.000 0.000 0.243 88 D C 1.105 177.370 176.300 -0.058 0.000 1.146 88 D CA 0.035 54.004 54.000 -0.051 0.000 0.877 88 D CB 0.294 41.071 40.800 -0.038 0.000 1.176 88 D HN -0.002 nan 8.370 nan 0.000 0.461 89 L N 2.955 124.157 121.223 -0.034 0.000 1.970 89 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 89 L C 2.269 179.133 176.870 -0.010 0.000 1.071 89 L CA 1.641 56.470 54.840 -0.019 0.000 0.751 89 L CB -0.382 41.675 42.059 -0.003 0.000 0.889 89 L HN 0.624 nan 8.230 nan 0.000 0.432 90 Q N -0.819 118.977 119.800 -0.007 0.000 2.061 90 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 90 Q C 2.172 178.169 176.000 -0.004 0.000 0.984 90 Q CA 2.167 57.970 55.803 0.000 0.000 0.846 90 Q CB -0.140 28.596 28.738 -0.002 0.000 0.902 90 Q HN 0.555 nan 8.270 nan 0.000 0.421 91 A N 0.363 123.170 122.820 -0.021 0.000 1.902 91 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 91 A C 2.025 179.577 177.584 -0.054 0.000 1.181 91 A CA 1.633 53.653 52.037 -0.028 0.000 0.623 91 A CB -0.538 18.440 19.000 -0.038 0.000 0.818 91 A HN 0.334 nan 8.150 nan 0.000 0.443 92 R N -0.569 119.865 120.500 -0.111 0.000 2.115 92 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 92 R C 2.270 178.496 176.300 -0.124 0.000 1.100 92 R CA 1.153 57.117 56.100 -0.227 0.000 0.980 92 R CB -0.350 29.741 30.300 -0.348 0.000 0.875 92 R HN 0.435 nan 8.270 nan 0.000 0.445 93 A N 1.477 124.303 122.820 0.010 0.000 1.908 93 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 93 A C 2.034 179.693 177.584 0.126 0.000 1.181 93 A CA 1.268 53.373 52.037 0.112 0.000 0.627 93 A CB -0.445 18.606 19.000 0.085 0.000 0.818 93 A HN 0.278 nan 8.150 nan 0.000 0.445 94 R N -0.537 120.014 120.500 0.085 0.000 2.120 94 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 94 R C 2.060 178.476 176.300 0.194 0.000 1.123 94 R CA 1.392 57.569 56.100 0.127 0.000 0.975 94 R CB -0.902 29.450 30.300 0.086 0.000 0.866 94 R HN 0.457 nan 8.270 nan 0.000 0.446 95 V N 0.608 120.595 119.914 0.121 0.000 2.229 95 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 95 V C 2.283 178.520 176.094 0.238 0.000 1.042 95 V CA 1.730 64.123 62.300 0.155 0.000 1.000 95 V CB -0.698 31.158 31.823 0.054 0.000 0.637 95 V HN 0.288 nan 8.190 nan 0.000 0.446 96 H N 0.164 119.374 119.070 0.233 0.000 2.321 96 H HA -0.237 4.318 4.556 -0.000 0.000 0.295 96 H C 2.350 177.794 175.328 0.192 0.000 1.102 96 H CA 2.203 58.371 56.048 0.201 0.000 1.266 96 H CB -0.423 29.435 29.762 0.160 0.000 1.363 96 H HN 0.633 nan 8.280 nan 0.000 0.492 97 E N -0.060 120.344 120.200 0.340 0.000 2.070 97 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 97 E C 2.195 179.016 176.600 0.368 0.000 1.004 97 E CA 1.408 57.992 56.400 0.307 0.000 0.805 97 E CB -0.351 29.515 29.700 0.278 0.000 0.744 97 E HN 0.496 nan 8.360 nan 0.000 0.451 98 Y N 1.054 121.553 120.300 0.332 0.000 2.200 98 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 98 Y C 2.001 178.017 175.900 0.193 0.000 1.137 98 Y CA 1.625 59.839 58.100 0.189 0.000 1.163 98 Y CB -0.256 38.232 38.460 0.047 0.000 0.988 98 Y HN 0.043 nan 8.280 nan 0.000 0.518 99 L N -0.307 120.975 121.223 0.099 0.000 2.042 99 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 99 L C 2.691 179.557 176.870 -0.007 0.000 1.076 99 L CA 1.440 56.299 54.840 0.032 0.000 0.749 99 L CB -1.343 40.824 42.059 0.179 0.000 0.893 99 L HN 0.463 nan 8.230 nan 0.000 0.432 100 G N -0.682 108.158 108.800 0.067 0.000 2.480 100 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.216 100 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.216 100 G C 1.241 176.135 174.900 -0.009 0.000 1.200 100 G CA 0.740 45.869 45.100 0.048 0.000 0.782 100 G HN 0.528 nan 8.290 nan 0.000 0.554 101 W N 1.064 122.264 121.300 -0.167 0.000 2.342 101 W HA -0.149 4.511 4.660 -0.000 0.000 0.297 101 W C 2.311 178.611 176.519 -0.365 0.000 1.213 101 W CA 1.728 58.939 57.345 -0.224 0.000 1.251 101 W CB -0.388 28.979 29.460 -0.155 0.000 1.136 101 W HN 0.425 nan 8.180 nan 0.000 0.526 102 H N 0.101 118.798 119.070 -0.622 0.000 2.319 102 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 102 H C 1.987 177.017 175.328 -0.497 0.000 1.092 102 H CA 2.202 57.804 56.048 -0.743 0.000 1.302 102 H CB -0.506 28.803 29.762 -0.755 0.000 1.373 102 H HN 0.201 nan 8.280 nan 0.000 0.497 103 A N 0.253 122.907 122.820 -0.276 0.000 2.015 103 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 103 A C 1.980 179.388 177.584 -0.292 0.000 1.163 103 A CA 1.734 53.639 52.037 -0.220 0.000 0.646 103 A CB -0.232 18.721 19.000 -0.078 0.000 0.806 103 A HN 0.457 nan 8.150 nan 0.000 0.448 104 D N -1.627 118.547 120.400 -0.376 0.000 2.202 104 D HA 0.004 4.644 4.640 -0.000 0.000 0.214 104 D C 1.574 177.601 176.300 -0.454 0.000 0.967 104 D CA 1.186 54.974 54.000 -0.354 0.000 0.871 104 D CB -0.074 40.532 40.800 -0.324 0.000 1.020 104 D HN 0.367 nan 8.370 nan 0.000 0.474 105 C N -0.004 118.811 119.300 -0.808 0.000 2.926 105 C HA 0.318 4.778 4.460 -0.000 0.000 0.272 105 C C 1.898 176.527 174.990 -0.602 0.000 1.249 105 C CA -0.413 58.153 59.018 -0.754 0.000 1.691 105 C CB -0.015 27.073 27.740 -1.087 0.000 1.983 105 C HN 0.313 nan 8.230 nan 0.000 0.615 106 I N 0.269 120.389 120.570 -0.749 0.000 3.132 106 I HA 0.148 4.318 4.170 -0.000 0.000 0.255 106 I C 1.248 177.148 176.117 -0.361 0.000 1.118 106 I CA 0.518 61.467 61.300 -0.584 0.000 1.463 106 I CB -0.902 36.574 38.000 -0.873 0.000 1.356 106 I HN 0.139 nan 8.210 nan 0.000 0.463 107 R N 1.849 122.014 120.500 -0.558 0.000 2.522 107 R HA 0.320 4.660 4.340 -0.000 0.000 0.284 107 R C 0.935 177.161 176.300 -0.123 0.000 1.032 107 R CA 1.191 57.132 56.100 -0.265 0.000 1.049 107 R CB -0.010 30.152 30.300 -0.231 0.000 0.956 107 R HN 0.548 nan 8.270 nan 0.000 0.422 108 G N 2.115 110.901 108.800 -0.024 0.000 2.225 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 108 G C 0.787 175.677 174.900 -0.015 0.000 0.988 108 G CA 0.586 45.672 45.100 -0.024 0.000 0.625 108 G HN 0.624 nan 8.290 nan 0.000 0.527 109 T N -0.546 114.030 114.554 0.036 0.000 3.018 109 T HA 0.328 4.678 4.350 -0.000 0.000 0.246 109 T C 1.413 176.057 174.700 -0.093 0.000 1.026 109 T CA 0.865 62.954 62.100 -0.017 0.000 1.081 109 T CB 0.006 68.881 68.868 0.012 0.000 0.970 109 T HN 0.190 nan 8.240 nan 0.000 0.475 110 F N 1.063 120.966 119.950 -0.078 0.000 2.693 110 F HA 0.416 4.943 4.527 -0.000 0.000 0.303 110 F C 2.012 177.788 175.800 -0.041 0.000 1.097 110 F CA -0.483 57.475 58.000 -0.071 0.000 1.330 110 F CB 0.128 39.102 39.000 -0.044 0.000 1.067 110 F HN 0.193 nan 8.300 nan 0.000 0.565 111 G N -0.545 108.340 108.800 0.140 0.000 2.850 111 G HA2 0.063 4.023 3.960 -0.000 0.000 0.211 111 G HA3 0.063 4.023 3.960 -0.000 0.000 0.211 111 G C 1.701 176.753 174.900 0.255 0.000 1.124 111 G CA 0.022 45.226 45.100 0.172 0.000 0.769 111 G HN 0.204 nan 8.290 nan 0.000 0.535 112 I N 1.679 122.356 120.570 0.178 0.000 2.194 112 I HA -0.140 4.030 4.170 -0.000 0.000 0.246 112 I C -0.247 175.982 176.117 0.186 0.000 1.093 112 I CA 1.394 62.824 61.300 0.217 0.000 1.355 112 I CB -1.249 36.760 38.000 0.015 0.000 1.046 112 I HN 0.093 nan 8.210 nan 0.000 0.413 113 P HA -0.210 nan 4.420 nan 0.000 0.216 113 P C 1.962 179.303 177.300 0.068 0.000 1.154 113 P CA 1.350 64.443 63.100 -0.012 0.000 0.865 113 P CB -0.064 31.449 31.700 -0.312 0.000 0.789 114 L N -2.247 118.974 121.223 -0.003 0.000 2.083 114 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 114 L C 2.032 178.788 176.870 -0.190 0.000 1.083 114 L CA 1.678 56.440 54.840 -0.130 0.000 0.752 114 L CB -1.005 40.888 42.059 -0.277 0.000 0.899 114 L HN -0.064 nan 8.230 nan 0.000 0.433 115 W N -1.284 120.014 121.300 -0.002 0.000 2.378 115 W HA -0.112 4.548 4.660 -0.000 0.000 0.313 115 W C 2.540 179.064 176.519 0.008 0.000 1.197 115 W CA 1.411 58.754 57.345 -0.002 0.000 1.304 115 W CB -0.947 28.503 29.460 -0.016 0.000 1.148 115 W HN -0.174 nan 8.180 nan 0.000 0.494 116 V N 0.262 120.327 119.914 0.251 0.000 2.324 116 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 116 V C 2.010 178.171 176.094 0.112 0.000 1.060 116 V CA 2.310 64.705 62.300 0.158 0.000 1.042 116 V CB -0.776 31.131 31.823 0.140 0.000 0.650 116 V HN 0.257 nan 8.190 nan 0.000 0.450 117 Q N -2.069 117.787 119.800 0.094 0.000 2.297 117 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 117 Q C 1.749 177.764 176.000 0.024 0.000 0.931 117 Q CA 0.857 56.698 55.803 0.062 0.000 0.885 117 Q CB 0.717 29.501 28.738 0.078 0.000 0.991 117 Q HN 0.534 nan 8.270 nan 0.000 0.498 118 V N -0.877 119.030 119.914 -0.013 0.000 3.430 118 V HA -0.020 4.100 4.120 -0.000 0.000 0.211 118 V C 1.738 177.798 176.094 -0.056 0.000 1.173 118 V CA 0.183 62.452 62.300 -0.052 0.000 1.310 118 V CB -0.499 31.258 31.823 -0.110 0.000 1.361 118 V HN 0.207 nan 8.190 nan 0.000 0.512 119 L N 0.942 122.071 121.223 -0.157 0.000 2.043 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 119 L C 2.574 179.502 176.870 0.096 0.000 1.075 119 L CA 2.190 56.952 54.840 -0.130 0.000 0.752 119 L CB -1.472 40.255 42.059 -0.553 0.000 0.891 119 L HN 0.599 nan 8.230 nan 0.000 0.432 120 G N 1.321 110.227 108.800 0.177 0.000 2.587 120 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 120 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 120 G C -0.530 174.443 174.900 0.121 0.000 1.240 120 G CA 1.147 46.364 45.100 0.194 0.000 0.794 120 G HN 0.347 nan 8.290 nan 0.000 0.580 121 P HA -0.034 nan 4.420 nan 0.000 0.223 121 P C 2.084 179.422 177.300 0.062 0.000 1.151 121 P CA 0.441 63.580 63.100 0.065 0.000 0.787 121 P CB -0.099 31.630 31.700 0.047 0.000 0.788 122 L N 0.394 121.652 121.223 0.058 0.000 2.129 122 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 122 L C 1.856 178.776 176.870 0.084 0.000 1.087 122 L CA 1.735 56.607 54.840 0.052 0.000 0.757 122 L CB -0.307 41.772 42.059 0.033 0.000 0.896 122 L HN -0.003 nan 8.230 nan 0.000 0.434 123 I N -4.764 115.880 120.570 0.123 0.000 3.877 123 I HA 0.382 4.552 4.170 -0.000 0.000 0.332 123 I C 1.113 177.324 176.117 0.157 0.000 1.525 123 I CA 0.456 61.863 61.300 0.178 0.000 1.146 123 I CB 0.111 38.288 38.000 0.295 0.000 1.137 123 I HN 0.206 nan 8.210 nan 0.000 0.424 124 G N 1.591 110.453 108.800 0.103 0.000 2.205 124 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.261 124 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.261 124 G C 0.202 175.150 174.900 0.078 0.000 0.980 124 G CA 0.226 45.375 45.100 0.083 0.000 0.632 124 G HN 0.339 nan 8.290 nan 0.000 0.533 125 V N 1.790 121.757 119.914 0.089 0.000 2.461 125 V HA 0.509 4.629 4.120 -0.000 0.000 0.275 125 V C 0.540 176.674 176.094 0.067 0.000 1.047 125 V CA -0.262 62.081 62.300 0.070 0.000 0.955 125 V CB 1.772 33.633 31.823 0.063 0.000 0.988 125 V HN 0.406 nan 8.190 nan 0.000 0.471 126 Q N 3.550 123.381 119.800 0.050 0.000 2.325 126 Q HA 0.421 4.761 4.340 -0.000 0.000 0.262 126 Q C -1.039 174.985 176.000 0.040 0.000 0.968 126 Q CA -0.569 55.263 55.803 0.047 0.000 0.877 126 Q CB 1.995 30.756 28.738 0.037 0.000 1.253 126 Q HN 0.642 nan 8.270 nan 0.000 0.448 127 V N 6.055 125.998 119.914 0.049 0.000 2.572 127 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 127 V C -2.021 174.088 176.094 0.026 0.000 1.039 127 V CA -1.204 61.119 62.300 0.037 0.000 1.055 127 V CB 0.254 32.110 31.823 0.055 0.000 0.969 127 V HN 0.731 nan 8.190 nan 0.000 0.482 128 P HA 0.085 nan 4.420 nan 0.000 0.264 128 P C 0.833 178.139 177.300 0.010 0.000 1.193 128 P CA -0.064 63.041 63.100 0.008 0.000 0.763 128 P CB 0.658 32.358 31.700 -0.001 0.000 0.810 129 E N 2.831 123.037 120.200 0.011 0.000 2.086 129 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 129 E C 1.556 178.160 176.600 0.007 0.000 1.012 129 E CA 1.564 57.971 56.400 0.012 0.000 0.812 129 E CB -0.146 29.559 29.700 0.009 0.000 0.743 129 E HN 0.458 nan 8.360 nan 0.000 0.453 130 E N 0.942 121.143 120.200 0.001 0.000 2.048 130 E HA -0.231 4.118 4.350 -0.000 0.000 0.202 130 E C 2.007 178.603 176.600 -0.007 0.000 1.021 130 E CA 1.558 57.956 56.400 -0.004 0.000 0.825 130 E CB -0.661 29.035 29.700 -0.007 0.000 0.756 130 E HN 0.393 nan 8.360 nan 0.000 0.454 131 K N 0.784 121.179 120.400 -0.009 0.000 2.057 131 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 131 K C 2.396 178.990 176.600 -0.011 0.000 1.049 131 K CA 1.387 57.664 56.287 -0.017 0.000 0.931 131 K CB -0.401 32.086 32.500 -0.022 0.000 0.714 131 K HN -0.038 nan 8.250 nan 0.000 0.440 132 V N 2.089 122.007 119.914 0.007 0.000 2.332 132 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 132 V C 2.381 178.488 176.094 0.023 0.000 1.055 132 V CA 1.785 64.101 62.300 0.027 0.000 1.038 132 V CB -0.418 31.433 31.823 0.046 0.000 0.651 132 V HN 0.303 nan 8.190 nan 0.000 0.450 133 E N 0.071 120.278 120.200 0.012 0.000 2.016 133 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 133 E C 2.383 178.976 176.600 -0.012 0.000 0.985 133 E CA 1.118 57.522 56.400 0.007 0.000 0.802 133 E CB -0.364 29.338 29.700 0.003 0.000 0.762 133 E HN 0.478 nan 8.360 nan 0.000 0.448 134 R N 1.088 121.578 120.500 -0.018 0.000 2.140 134 R HA -0.269 4.071 4.340 -0.000 0.000 0.250 134 R C 2.102 178.374 176.300 -0.046 0.000 1.150 134 R CA 2.140 58.223 56.100 -0.028 0.000 0.966 134 R CB -0.292 29.993 30.300 -0.025 0.000 0.869 134 R HN 0.064 nan 8.270 nan 0.000 0.445 135 N N 0.482 119.150 118.700 -0.054 0.000 2.039 135 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 135 N C 1.938 177.367 175.510 -0.136 0.000 1.044 135 N CA 2.295 55.288 53.050 -0.096 0.000 0.847 135 N CB -0.312 38.120 38.487 -0.092 0.000 1.030 135 N HN 0.333 nan 8.380 nan 0.000 0.422 136 R N -0.354 120.091 120.500 -0.092 0.000 2.091 136 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 136 R C 2.037 178.281 176.300 -0.093 0.000 1.136 136 R CA 1.981 58.025 56.100 -0.093 0.000 0.959 136 R CB -1.576 28.745 30.300 0.035 0.000 0.856 136 R HN 0.420 nan 8.270 nan 0.000 0.437 137 T N -0.765 113.751 114.554 -0.064 0.000 2.915 137 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 137 T C 2.054 176.703 174.700 -0.085 0.000 1.071 137 T CA 1.132 63.195 62.100 -0.063 0.000 1.132 137 T CB -0.109 68.731 68.868 -0.046 0.000 0.878 137 T HN 0.433 nan 8.240 nan 0.000 0.479 138 A N 1.218 123.982 122.820 -0.093 0.000 1.897 138 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 138 A C 2.501 180.024 177.584 -0.103 0.000 1.181 138 A CA 1.402 53.392 52.037 -0.079 0.000 0.620 138 A CB -0.680 18.274 19.000 -0.076 0.000 0.821 138 A HN 0.580 nan 8.150 nan 0.000 0.443 139 M N 0.407 119.863 119.600 -0.240 0.000 2.126 139 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 139 M C 1.973 178.230 176.300 -0.071 0.000 1.073 139 M CA 2.204 57.245 55.300 -0.432 0.000 1.103 139 M CB -0.800 31.386 32.600 -0.691 0.000 1.284 139 M HN 0.625 nan 8.290 nan 0.000 0.420 140 D N -0.583 119.777 120.400 -0.068 0.000 2.221 140 D HA -0.227 4.413 4.640 -0.000 0.000 0.204 140 D C 1.772 178.058 176.300 -0.023 0.000 0.982 140 D CA 1.249 55.249 54.000 0.001 0.000 0.857 140 D CB -0.702 40.085 40.800 -0.023 0.000 0.934 140 D HN 0.443 nan 8.370 nan 0.000 0.475 141 Q N -0.122 119.626 119.800 -0.086 0.000 2.096 141 Q HA -0.076 4.263 4.340 -0.000 0.000 0.204 141 Q C 2.080 177.934 176.000 -0.244 0.000 0.982 141 Q CA 2.012 57.668 55.803 -0.246 0.000 0.850 141 Q CB -0.187 28.400 28.738 -0.251 0.000 0.901 141 Q HN 0.443 nan 8.270 nan 0.000 0.422 142 A N -0.459 122.448 122.820 0.146 0.000 2.021 142 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 142 A C 1.878 179.799 177.584 0.561 0.000 1.163 142 A CA 0.301 52.687 52.037 0.582 0.000 0.676 142 A CB -0.276 19.102 19.000 0.630 0.000 0.818 142 A HN 0.363 nan 8.150 nan 0.000 0.453 143 L N -0.878 120.575 121.223 0.382 0.000 2.046 143 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 143 L C 2.837 179.818 176.870 0.185 0.000 1.077 143 L CA 1.803 56.810 54.840 0.280 0.000 0.747 143 L CB -0.361 41.817 42.059 0.198 0.000 0.896 143 L HN 0.499 nan 8.230 nan 0.000 0.432 144 Q N -0.406 119.459 119.800 0.108 0.000 1.993 144 Q HA -0.241 4.098 4.340 -0.000 0.000 0.202 144 Q C 2.056 178.141 176.000 0.142 0.000 0.984 144 Q CA 1.995 57.826 55.803 0.047 0.000 0.837 144 Q CB -0.342 28.346 28.738 -0.084 0.000 0.902 144 Q HN 0.328 nan 8.270 nan 0.000 0.423 145 W N 0.415 121.794 121.300 0.132 0.000 2.302 145 W HA -0.258 4.402 4.660 -0.000 0.000 0.320 145 W C 2.174 178.705 176.519 0.019 0.000 1.241 145 W CA 1.476 58.878 57.345 0.095 0.000 1.264 145 W CB -1.357 28.250 29.460 0.244 0.000 1.154 145 W HN 0.382 nan 8.180 nan 0.000 0.483 146 L N 0.694 122.121 121.223 0.339 0.000 2.013 146 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 146 L C 2.359 179.279 176.870 0.084 0.000 1.073 146 L CA 2.363 57.299 54.840 0.160 0.000 0.753 146 L CB -0.987 41.191 42.059 0.198 0.000 0.890 146 L HN -0.027 nan 8.230 nan 0.000 0.432 147 E N -0.415 119.826 120.200 0.069 0.000 2.012 147 E HA -0.264 4.085 4.350 -0.000 0.000 0.197 147 E C 1.546 178.150 176.600 0.007 0.000 1.007 147 E CA 1.687 58.096 56.400 0.015 0.000 0.816 147 E CB -0.152 29.572 29.700 0.039 0.000 0.762 147 E HN 0.837 nan 8.360 nan 0.000 0.451 148 D N -0.598 119.820 120.400 0.029 0.000 2.340 148 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 148 D C 1.501 177.775 176.300 -0.043 0.000 1.039 148 D CA 0.466 54.467 54.000 0.001 0.000 0.866 148 D CB 0.188 40.998 40.800 0.016 0.000 0.913 148 D HN -0.028 nan 8.370 nan 0.000 0.523 149 K N 0.033 120.392 120.400 -0.070 0.000 2.157 149 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 149 K C 1.259 177.601 176.600 -0.430 0.000 1.030 149 K CA 0.667 56.789 56.287 -0.274 0.000 0.965 149 K CB -0.670 31.589 32.500 -0.403 0.000 0.877 149 K HN 0.087 nan 8.250 nan 0.000 0.460 150 F N 0.888 120.711 119.950 -0.212 0.000 2.149 150 F HA 0.135 4.662 4.527 -0.000 0.000 0.294 150 F C 2.203 177.893 175.800 -0.182 0.000 1.095 150 F CA 0.834 58.717 58.000 -0.194 0.000 1.276 150 F CB -0.350 38.514 39.000 -0.228 0.000 1.023 150 F HN -0.020 nan 8.300 nan 0.000 0.480 151 L N -0.402 120.795 121.223 -0.043 0.000 2.044 151 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 151 L C 2.013 178.840 176.870 -0.072 0.000 1.075 151 L CA 1.299 56.066 54.840 -0.121 0.000 0.747 151 L CB -1.217 40.728 42.059 -0.189 0.000 0.903 151 L HN 0.397 nan 8.230 nan 0.000 0.435 152 G N 0.946 109.708 108.800 -0.064 0.000 2.660 152 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.338 152 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.338 152 G C 0.560 175.439 174.900 -0.035 0.000 1.336 152 G CA 1.063 46.132 45.100 -0.052 0.000 0.990 152 G HN 0.557 nan 8.290 nan 0.000 0.537 153 D N 1.144 121.526 120.400 -0.030 0.000 2.137 153 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 153 D C 1.772 178.061 176.300 -0.019 0.000 0.970 153 D CA 1.328 55.316 54.000 -0.020 0.000 0.837 153 D CB -0.542 40.249 40.800 -0.015 0.000 0.981 153 D HN 0.984 nan 8.370 nan 0.000 0.475 154 R N 1.043 121.535 120.500 -0.014 0.000 2.924 154 R HA 0.007 4.347 4.340 -0.000 0.000 0.272 154 R C -1.620 174.663 176.300 -0.029 0.000 1.012 154 R CA -0.393 55.709 56.100 0.003 0.000 1.171 154 R CB -1.077 29.243 30.300 0.033 0.000 1.086 154 R HN 0.064 nan 8.270 nan 0.000 0.489 155 P HA 0.067 nan 4.420 nan 0.000 0.235 155 P C -0.476 176.419 177.300 -0.675 0.000 1.177 155 P CA 0.802 63.720 63.100 -0.304 0.000 0.785 155 P CB 0.264 31.839 31.700 -0.208 0.000 0.885 156 F N -1.847 118.166 119.950 0.105 0.000 2.613 156 F HA 0.306 4.833 4.527 -0.000 0.000 0.314 156 F C 1.717 177.512 175.800 -0.008 0.000 1.075 156 F CA -0.992 57.089 58.000 0.136 0.000 0.945 156 F CB 0.785 39.850 39.000 0.109 0.000 1.310 156 F HN -0.430 nan 8.300 nan 0.000 0.467 157 L N 0.903 122.170 121.223 0.075 0.000 2.083 157 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 157 L C 1.983 178.910 176.870 0.095 0.000 1.083 157 L CA 1.647 56.451 54.840 -0.061 0.000 0.752 157 L CB -0.714 41.078 42.059 -0.446 0.000 0.899 157 L HN 0.761 nan 8.230 nan 0.000 0.433 158 A N -0.946 121.942 122.820 0.113 0.000 2.308 158 A HA 0.537 4.857 4.320 -0.000 0.000 0.217 158 A C 1.140 178.789 177.584 0.108 0.000 1.216 158 A CA 0.629 52.744 52.037 0.129 0.000 0.864 158 A CB -0.084 18.983 19.000 0.111 0.000 0.902 158 A HN 0.495 nan 8.150 nan 0.000 0.499 159 G N -1.450 107.431 108.800 0.136 0.000 2.384 159 G HA2 0.038 3.998 3.960 -0.000 0.000 0.113 159 G HA3 0.038 3.998 3.960 -0.000 0.000 0.113 159 G C -0.076 174.923 174.900 0.165 0.000 1.224 159 G CA 0.152 45.314 45.100 0.104 0.000 1.126 159 G HN -0.107 nan 8.290 nan 0.000 0.461 160 Q N 0.565 120.422 119.800 0.095 0.000 2.396 160 Q HA 0.291 4.631 4.340 -0.000 0.000 0.209 160 Q C 0.741 176.776 176.000 0.059 0.000 0.906 160 Q CA 0.964 56.844 55.803 0.128 0.000 0.927 160 Q CB 0.693 29.457 28.738 0.043 0.000 1.069 160 Q HN 0.624 nan 8.270 nan 0.000 0.523 161 Q N -0.916 118.711 119.800 -0.289 0.000 2.495 161 Q HA 0.396 4.735 4.340 -0.000 0.000 0.287 161 Q C -0.898 174.269 176.000 -1.388 0.000 1.078 161 Q CA -0.691 54.581 55.803 -0.885 0.000 0.793 161 Q CB 2.885 31.267 28.738 -0.593 0.000 1.459 161 Q HN -0.022 nan 8.270 nan 0.000 0.422 162 V N 1.190 119.954 119.914 -1.917 0.000 2.843 162 V HA 0.161 4.280 4.120 -0.000 0.000 0.305 162 V C -0.320 175.348 176.094 -0.710 0.000 1.120 162 V CA 1.696 63.171 62.300 -1.376 0.000 1.254 162 V CB 0.765 31.690 31.823 -1.497 0.000 0.901 162 V HN 0.892 nan 8.190 nan 0.000 0.503 163 T N 5.030 119.444 114.554 -0.234 0.000 2.792 163 T HA 0.372 4.722 4.350 -0.000 0.000 0.303 163 T C 0.821 175.764 174.700 0.405 0.000 1.310 163 T CA -0.285 61.886 62.100 0.118 0.000 1.007 163 T CB 1.106 70.018 68.868 0.074 0.000 1.335 163 T HN 0.535 nan 8.240 nan 0.000 0.504 164 L N 1.650 123.164 121.223 0.484 0.000 2.051 164 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 164 L C 3.214 180.223 176.870 0.231 0.000 1.076 164 L CA 2.150 57.181 54.840 0.319 0.000 0.758 164 L CB -1.346 40.780 42.059 0.112 0.000 0.890 164 L HN 0.902 nan 8.230 nan 0.000 0.433 165 A N 0.562 123.500 122.820 0.197 0.000 1.927 165 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 165 A C 1.829 179.419 177.584 0.010 0.000 1.185 165 A CA 2.603 54.698 52.037 0.096 0.000 0.639 165 A CB -0.795 18.200 19.000 -0.008 0.000 0.820 165 A HN 0.493 nan 8.150 nan 0.000 0.451 166 D N -0.908 119.609 120.400 0.194 0.000 2.103 166 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 166 D C 1.739 178.276 176.300 0.395 0.000 0.978 166 D CA 0.924 55.176 54.000 0.421 0.000 0.829 166 D CB -0.225 40.904 40.800 0.549 0.000 0.981 166 D HN 0.254 nan 8.370 nan 0.000 0.464 167 L N 0.506 121.940 121.223 0.352 0.000 2.081 167 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 167 L C 1.914 178.928 176.870 0.240 0.000 1.080 167 L CA 1.614 56.646 54.840 0.320 0.000 0.754 167 L CB -0.399 41.870 42.059 0.351 0.000 0.893 167 L HN 0.150 nan 8.230 nan 0.000 0.433 168 M N -2.005 117.696 119.600 0.169 0.000 2.102 168 M HA -0.090 4.389 4.480 -0.000 0.000 0.259 168 M C 2.394 178.804 176.300 0.184 0.000 1.083 168 M CA 1.520 56.857 55.300 0.062 0.000 1.141 168 M CB -1.154 31.316 32.600 -0.217 0.000 1.318 168 M HN 0.302 nan 8.290 nan 0.000 0.421 169 A N 1.066 124.032 122.820 0.242 0.000 1.881 169 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 169 A C 2.188 180.038 177.584 0.443 0.000 1.215 169 A CA 2.103 54.383 52.037 0.405 0.000 0.648 169 A CB -1.232 17.941 19.000 0.290 0.000 0.832 169 A HN 0.447 nan 8.150 nan 0.000 0.455 170 L N -0.823 120.743 121.223 0.571 0.000 2.083 170 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 170 L C 2.127 179.208 176.870 0.353 0.000 1.083 170 L CA 2.566 57.709 54.840 0.505 0.000 0.752 170 L CB -0.800 41.409 42.059 0.251 0.000 0.899 170 L HN 0.362 nan 8.230 nan 0.000 0.433 171 E N -0.146 120.229 120.200 0.292 0.000 2.106 171 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 171 E C 2.162 178.871 176.600 0.182 0.000 0.984 171 E CA 1.125 57.658 56.400 0.221 0.000 0.806 171 E CB -0.026 29.790 29.700 0.193 0.000 0.750 171 E HN 0.600 nan 8.360 nan 0.000 0.458 172 E N -0.540 119.791 120.200 0.219 0.000 2.152 172 E HA -0.062 4.287 4.350 -0.000 0.000 0.192 172 E C 1.795 178.492 176.600 0.161 0.000 0.983 172 E CA 0.475 56.984 56.400 0.183 0.000 0.818 172 E CB -0.127 29.708 29.700 0.224 0.000 0.758 172 E HN 0.141 nan 8.360 nan 0.000 0.467 173 L N -0.227 121.107 121.223 0.186 0.000 2.131 173 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 173 L C 2.004 179.050 176.870 0.293 0.000 1.087 173 L CA 0.897 55.870 54.840 0.223 0.000 0.767 173 L CB -0.240 41.983 42.059 0.275 0.000 0.917 173 L HN 0.247 nan 8.230 nan 0.000 0.441 174 M N -1.134 118.644 119.600 0.297 0.000 2.267 174 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 174 M C 2.157 178.558 176.300 0.169 0.000 1.063 174 M CA 1.271 56.740 55.300 0.283 0.000 1.090 174 M CB -0.938 31.833 32.600 0.285 0.000 1.392 174 M HN 0.299 nan 8.290 nan 0.000 0.422 175 Q N 0.613 120.484 119.800 0.118 0.000 1.985 175 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 175 Q C -0.809 175.241 176.000 0.084 0.000 0.996 175 Q CA 2.467 58.310 55.803 0.066 0.000 0.851 175 Q CB -1.209 27.562 28.738 0.056 0.000 0.921 175 Q HN 0.224 nan 8.270 nan 0.000 0.418 176 P HA -0.191 nan 4.420 nan 0.000 0.216 176 P C 1.206 178.643 177.300 0.229 0.000 1.153 176 P CA 1.424 64.513 63.100 -0.018 0.000 0.858 176 P CB -0.109 31.450 31.700 -0.235 0.000 0.789 177 V N 0.635 120.690 119.914 0.236 0.000 2.231 177 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 177 V C 2.515 178.741 176.094 0.222 0.000 1.054 177 V CA 2.449 64.912 62.300 0.272 0.000 1.015 177 V CB -1.954 30.061 31.823 0.319 0.000 0.638 177 V HN 0.128 nan 8.190 nan 0.000 0.444 178 A N -0.566 122.361 122.820 0.179 0.000 2.139 178 A HA -0.136 4.184 4.320 -0.000 0.000 0.221 178 A C 1.959 179.614 177.584 0.118 0.000 1.159 178 A CA 1.478 53.593 52.037 0.130 0.000 0.662 178 A CB -0.394 18.652 19.000 0.077 0.000 0.796 178 A HN 0.434 nan 8.150 nan 0.000 0.463 179 L N -2.261 119.063 121.223 0.168 0.000 2.585 179 L HA 0.238 4.578 4.340 -0.000 0.000 0.226 179 L C 1.645 178.613 176.870 0.163 0.000 1.113 179 L CA 1.487 56.435 54.840 0.179 0.000 0.876 179 L CB -0.849 41.368 42.059 0.263 0.000 1.072 179 L HN 0.652 nan 8.230 nan 0.000 0.468 180 G N -1.388 107.513 108.800 0.169 0.000 2.175 180 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.182 180 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.182 180 G C -0.225 174.691 174.900 0.027 0.000 1.003 180 G CA -0.573 44.564 45.100 0.062 0.000 0.666 180 G HN 0.219 nan 8.290 nan 0.000 0.506 181 Y N 0.953 121.289 120.300 0.060 0.000 2.367 181 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 181 Y C 0.596 176.548 175.900 0.087 0.000 0.979 181 Y CA -0.789 57.343 58.100 0.055 0.000 1.161 181 Y CB 1.451 39.934 38.460 0.038 0.000 1.155 181 Y HN 0.116 nan 8.280 nan 0.000 0.503 182 E N 3.951 124.274 120.200 0.205 0.000 1.998 182 E HA 0.249 4.599 4.350 -0.000 0.000 0.257 182 E C 0.097 176.796 176.600 0.165 0.000 1.038 182 E CA 0.054 56.581 56.400 0.210 0.000 0.869 182 E CB 0.009 29.812 29.700 0.172 0.000 1.135 182 E HN 0.695 nan 8.360 nan 0.000 0.430 183 L N 2.096 123.375 121.223 0.093 0.000 2.465 183 L HA 0.028 4.368 4.340 -0.000 0.000 0.224 183 L C 0.950 177.716 176.870 -0.172 0.000 1.145 183 L CA 0.411 55.214 54.840 -0.062 0.000 0.834 183 L CB -0.259 41.716 42.059 -0.141 0.000 0.944 183 L HN 0.456 nan 8.230 nan 0.000 0.451 184 F N -0.260 119.791 119.950 0.167 0.000 2.664 184 F HA 0.033 4.560 4.527 -0.000 0.000 0.296 184 F C 2.201 178.068 175.800 0.112 0.000 1.125 184 F CA -0.012 58.078 58.000 0.150 0.000 1.444 184 F CB -0.163 38.927 39.000 0.149 0.000 1.114 184 F HN -0.046 nan 8.300 nan 0.000 0.576 185 E N 0.687 121.028 120.200 0.235 0.000 2.124 185 E HA -0.265 4.085 4.350 -0.000 0.000 0.244 185 E C 2.054 178.733 176.600 0.132 0.000 1.019 185 E CA 1.730 58.225 56.400 0.157 0.000 0.941 185 E CB -1.291 28.475 29.700 0.109 0.000 0.851 185 E HN 0.309 nan 8.360 nan 0.000 0.537 186 G N 0.526 109.386 108.800 0.100 0.000 3.562 186 G HA2 0.181 4.141 3.960 -0.000 0.000 0.279 186 G HA3 0.181 4.141 3.960 -0.000 0.000 0.279 186 G C 0.026 174.979 174.900 0.088 0.000 1.314 186 G CA -0.264 44.885 45.100 0.081 0.000 1.189 186 G HN -0.019 nan 8.290 nan 0.000 0.562 187 R N 0.247 120.824 120.500 0.128 0.000 2.547 187 R HA 0.254 4.593 4.340 -0.000 0.000 0.280 187 R C -1.965 174.441 176.300 0.176 0.000 1.630 187 R CA -1.393 54.789 56.100 0.136 0.000 1.470 187 R CB 1.869 32.252 30.300 0.138 0.000 1.178 187 R HN 0.011 nan 8.270 nan 0.000 0.591 188 P HA -0.221 nan 4.420 nan 0.000 0.215 188 P C 0.951 178.329 177.300 0.131 0.000 1.157 188 P CA 1.182 64.351 63.100 0.115 0.000 0.874 188 P CB 0.270 32.014 31.700 0.073 0.000 0.790 189 R N -0.747 119.823 120.500 0.117 0.000 2.094 189 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 189 R C 2.370 178.793 176.300 0.206 0.000 1.137 189 R CA 1.324 57.492 56.100 0.114 0.000 0.943 189 R CB -1.363 28.981 30.300 0.073 0.000 0.850 189 R HN 0.257 nan 8.270 nan 0.000 0.433 190 L N 0.038 121.428 121.223 0.277 0.000 1.961 190 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 190 L C 2.640 179.898 176.870 0.648 0.000 1.072 190 L CA 1.664 56.816 54.840 0.518 0.000 0.749 190 L CB -0.862 41.489 42.059 0.487 0.000 0.889 190 L HN 0.255 nan 8.230 nan 0.000 0.432 191 A N -0.076 123.059 122.820 0.525 0.000 1.896 191 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 191 A C 2.412 180.008 177.584 0.021 0.000 1.206 191 A CA 2.554 54.694 52.037 0.171 0.000 0.647 191 A CB -0.968 18.128 19.000 0.159 0.000 0.828 191 A HN 0.567 nan 8.150 nan 0.000 0.455 192 A N -1.786 121.091 122.820 0.095 0.000 1.902 192 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 192 A C 2.011 179.606 177.584 0.020 0.000 1.181 192 A CA 1.692 53.748 52.037 0.032 0.000 0.623 192 A CB -0.920 18.106 19.000 0.043 0.000 0.818 192 A HN 1.032 nan 8.150 nan 0.000 0.443 193 W N 0.917 122.163 121.300 -0.090 0.000 2.381 193 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 193 W C 2.239 178.694 176.519 -0.107 0.000 1.205 193 W CA 1.774 59.018 57.345 -0.167 0.000 1.285 193 W CB -0.226 29.166 29.460 -0.114 0.000 1.133 193 W HN 0.272 nan 8.180 nan 0.000 0.521 194 R N 0.835 121.149 120.500 -0.309 0.000 2.088 194 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 194 R C 2.378 178.372 176.300 -0.510 0.000 1.136 194 R CA 2.449 58.108 56.100 -0.736 0.000 0.926 194 R CB -1.590 28.269 30.300 -0.735 0.000 0.837 194 R HN 0.356 nan 8.270 nan 0.000 0.429 195 G N 1.008 109.604 108.800 -0.339 0.000 2.507 195 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.221 195 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.221 195 G C 1.694 176.486 174.900 -0.180 0.000 1.119 195 G CA 0.909 45.873 45.100 -0.226 0.000 0.751 195 G HN 0.380 nan 8.290 nan 0.000 0.574 196 R N -0.486 119.890 120.500 -0.206 0.000 2.075 196 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 196 R C 2.826 179.088 176.300 -0.062 0.000 1.140 196 R CA 1.631 57.648 56.100 -0.138 0.000 0.928 196 R CB -0.625 29.527 30.300 -0.247 0.000 0.834 196 R HN 0.279 nan 8.270 nan 0.000 0.429 197 V N 1.604 121.412 119.914 -0.177 0.000 2.231 197 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 197 V C 2.160 178.262 176.094 0.013 0.000 1.054 197 V CA 2.085 64.361 62.300 -0.041 0.000 1.015 197 V CB -0.627 31.030 31.823 -0.276 0.000 0.638 197 V HN 0.443 nan 8.190 nan 0.000 0.444 198 E N 0.274 120.403 120.200 -0.119 0.000 2.114 198 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 198 E C 2.328 178.906 176.600 -0.036 0.000 1.008 198 E CA 1.561 57.907 56.400 -0.090 0.000 0.810 198 E CB -0.407 29.199 29.700 -0.156 0.000 0.739 198 E HN 0.632 nan 8.360 nan 0.000 0.456 199 A N 1.338 124.143 122.820 -0.024 0.000 1.865 199 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 199 A C 2.019 179.634 177.584 0.052 0.000 1.191 199 A CA 1.557 53.597 52.037 0.005 0.000 0.623 199 A CB -0.900 18.108 19.000 0.013 0.000 0.826 199 A HN 0.371 nan 8.150 nan 0.000 0.444 200 F N 0.200 120.125 119.950 -0.042 0.000 2.293 200 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 200 F C 1.597 177.386 175.800 -0.018 0.000 1.086 200 F CA 1.298 59.273 58.000 -0.041 0.000 1.375 200 F CB -0.045 38.919 39.000 -0.059 0.000 1.045 200 F HN 0.120 nan 8.300 nan 0.000 0.516 201 L N 0.138 121.364 121.223 0.006 0.000 2.446 201 L HA 0.281 4.621 4.340 -0.000 0.000 0.219 201 L C 0.948 177.749 176.870 -0.115 0.000 1.116 201 L CA 0.370 55.172 54.840 -0.063 0.000 0.844 201 L CB -1.010 41.107 42.059 0.097 0.000 0.970 201 L HN 0.245 nan 8.230 nan 0.000 0.457 202 G N -0.311 108.429 108.800 -0.100 0.000 3.153 202 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 202 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 202 G C 0.708 175.569 174.900 -0.066 0.000 0.995 202 G CA -0.262 44.784 45.100 -0.091 0.000 0.783 202 G HN 0.208 nan 8.290 nan 0.000 0.551 203 A N 1.837 124.620 122.820 -0.062 0.000 1.927 203 A HA -0.128 4.191 4.320 -0.000 0.000 0.220 203 A C 2.094 179.651 177.584 -0.045 0.000 1.185 203 A CA 2.556 54.558 52.037 -0.058 0.000 0.639 203 A CB -0.430 18.540 19.000 -0.051 0.000 0.820 203 A HN 0.984 nan 8.150 nan 0.000 0.451 204 E N -0.614 119.563 120.200 -0.038 0.000 2.021 204 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 204 E C 2.017 178.615 176.600 -0.003 0.000 1.015 204 E CA 1.311 57.698 56.400 -0.021 0.000 0.824 204 E CB -0.294 29.390 29.700 -0.026 0.000 0.762 204 E HN 0.594 nan 8.360 nan 0.000 0.454 205 L N 0.503 121.721 121.223 -0.008 0.000 1.963 205 L HA -0.326 4.014 4.340 -0.000 0.000 0.220 205 L C 2.618 179.531 176.870 0.071 0.000 1.076 205 L CA 1.756 56.611 54.840 0.026 0.000 0.772 205 L CB -0.390 41.664 42.059 -0.009 0.000 0.892 205 L HN 0.451 nan 8.230 nan 0.000 0.435 206 C N -0.569 118.741 119.300 0.016 0.000 2.401 206 C HA -0.223 4.237 4.460 -0.000 0.000 0.276 206 C C 2.711 177.665 174.990 -0.059 0.000 1.233 206 C CA 0.832 59.825 59.018 -0.042 0.000 1.753 206 C CB -1.010 26.638 27.740 -0.153 0.000 2.029 206 C HN 0.567 nan 8.230 nan 0.000 0.478 207 Q N 0.078 119.852 119.800 -0.042 0.000 2.248 207 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 207 Q C 2.209 178.233 176.000 0.040 0.000 0.984 207 Q CA 2.007 57.800 55.803 -0.016 0.000 0.875 207 Q CB -0.184 28.545 28.738 -0.014 0.000 0.910 207 Q HN 0.856 nan 8.270 nan 0.000 0.433 208 E N -1.109 119.136 120.200 0.074 0.000 2.251 208 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 208 E C 1.892 178.560 176.600 0.114 0.000 0.964 208 E CA 0.605 57.060 56.400 0.093 0.000 0.868 208 E CB -0.109 29.658 29.700 0.112 0.000 0.828 208 E HN 0.174 nan 8.360 nan 0.000 0.481 209 A N 1.404 124.353 122.820 0.215 0.000 1.908 209 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 209 A C 1.740 179.435 177.584 0.186 0.000 1.181 209 A CA 1.861 54.039 52.037 0.235 0.000 0.627 209 A CB -0.741 18.515 19.000 0.427 0.000 0.818 209 A HN 0.275 nan 8.150 nan 0.000 0.445 210 H N 0.111 119.195 119.070 0.024 0.000 2.266 210 H HA -0.012 4.544 4.556 -0.000 0.000 0.308 210 H C 2.499 177.820 175.328 -0.012 0.000 1.057 210 H CA 1.741 57.796 56.048 0.013 0.000 1.330 210 H CB -0.744 29.039 29.762 0.035 0.000 1.400 210 H HN 0.632 nan 8.280 nan 0.000 0.503 211 S N 1.106 116.888 115.700 0.138 0.000 2.396 211 S HA -0.380 4.090 4.470 -0.000 0.000 0.476 211 S C 2.048 176.658 174.600 0.018 0.000 1.048 211 S CA 2.532 60.766 58.200 0.056 0.000 2.784 211 S CB -1.368 61.847 63.200 0.026 0.000 2.036 211 S HN 0.355 nan 8.310 nan 0.000 0.520 212 I N 4.018 124.576 120.570 -0.020 0.000 2.103 212 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 212 I C 2.703 178.795 176.117 -0.043 0.000 1.036 212 I CA 2.615 63.887 61.300 -0.046 0.000 1.300 212 I CB -2.121 35.830 38.000 -0.082 0.000 1.010 212 I HN 0.791 nan 8.210 nan 0.000 0.406 213 I N 1.369 121.907 120.570 -0.052 0.000 2.394 213 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 213 I C 2.195 178.304 176.117 -0.015 0.000 1.136 213 I CA 1.735 63.002 61.300 -0.054 0.000 1.425 213 I CB -0.628 37.316 38.000 -0.095 0.000 1.079 213 I HN 0.217 nan 8.210 nan 0.000 0.425 214 L N 1.344 122.578 121.223 0.019 0.000 2.478 214 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 214 L C 2.581 179.466 176.870 0.025 0.000 1.140 214 L CA 1.246 56.113 54.840 0.043 0.000 0.842 214 L CB -1.251 40.855 42.059 0.078 0.000 0.953 214 L HN 0.400 nan 8.230 nan 0.000 0.452 215 S N -0.084 115.621 115.700 0.009 0.000 2.475 215 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 215 S C 1.905 176.499 174.600 -0.010 0.000 1.042 215 S CA -0.045 58.156 58.200 0.001 0.000 0.935 215 S CB -0.307 62.890 63.200 -0.005 0.000 0.801 215 S HN 0.264 nan 8.310 nan 0.000 0.509 216 I N 1.691 122.248 120.570 -0.022 0.000 2.145 216 I HA -0.188 3.982 4.170 -0.000 0.000 0.244 216 I C 2.406 178.507 176.117 -0.027 0.000 1.075 216 I CA 1.332 62.610 61.300 -0.035 0.000 1.332 216 I CB -0.167 37.798 38.000 -0.058 0.000 1.033 216 I HN 0.325 nan 8.210 nan 0.000 0.410 217 L N 0.405 121.620 121.223 -0.014 0.000 2.189 217 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 217 L C 2.285 179.152 176.870 -0.005 0.000 1.097 217 L CA 2.240 57.077 54.840 -0.005 0.000 0.764 217 L CB -0.805 41.261 42.059 0.012 0.000 0.900 217 L HN 0.503 nan 8.230 nan 0.000 0.436 218 E N -0.468 119.729 120.200 -0.005 0.000 2.030 218 E HA -0.214 4.136 4.350 -0.000 0.000 0.189 218 E C 1.994 178.589 176.600 -0.008 0.000 0.974 218 E CA 0.635 57.033 56.400 -0.004 0.000 0.807 218 E CB -0.053 29.646 29.700 -0.002 0.000 0.771 218 E HN 0.506 nan 8.360 nan 0.000 0.451 219 Q N 0.285 120.077 119.800 -0.013 0.000 2.376 219 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 219 Q C 1.967 177.957 176.000 -0.016 0.000 0.986 219 Q CA 1.077 56.871 55.803 -0.015 0.000 0.886 219 Q CB -0.147 28.578 28.738 -0.022 0.000 0.927 219 Q HN 0.345 nan 8.270 nan 0.000 0.457 220 A N 1.364 124.174 122.820 -0.017 0.000 1.840 220 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 220 A C 2.361 179.940 177.584 -0.007 0.000 1.198 220 A CA 1.292 53.319 52.037 -0.016 0.000 0.608 220 A CB -0.964 18.026 19.000 -0.018 0.000 0.839 220 A HN 0.379 nan 8.150 nan 0.000 0.443 221 A N 0.371 123.188 122.820 -0.005 0.000 1.859 221 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 221 A C 1.942 179.525 177.584 -0.002 0.000 1.198 221 A CA 1.926 53.962 52.037 -0.002 0.000 0.629 221 A CB -0.589 18.411 19.000 -0.001 0.000 0.830 221 A HN 0.541 nan 8.150 nan 0.000 0.446 222 K N -0.074 120.324 120.400 -0.003 0.000 2.551 222 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 222 K C -0.279 176.318 176.600 -0.004 0.000 1.027 222 K CA 0.530 56.815 56.287 -0.003 0.000 1.059 222 K CB -0.011 32.487 32.500 -0.004 0.000 0.831 222 K HN 0.499 nan 8.250 nan 0.000 0.508 223 K N -1.279 119.118 120.400 -0.004 0.000 3.130 223 K HA -0.224 4.096 4.320 -0.000 0.000 0.282 223 K C 0.531 177.127 176.600 -0.006 0.000 1.145 223 K CA 1.039 57.324 56.287 -0.004 0.000 0.831 223 K CB -2.459 30.040 32.500 -0.001 0.000 1.226 223 K HN 0.153 nan 8.250 nan 0.000 0.478 224 T N 0.837 115.386 114.554 -0.009 0.000 2.915 224 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 224 T C 0.736 175.428 174.700 -0.013 0.000 1.071 224 T CA 0.383 62.476 62.100 -0.011 0.000 1.132 224 T CB -0.006 68.855 68.868 -0.013 0.000 0.878 224 T HN 0.075 nan 8.240 nan 0.000 0.479 225 L N 3.457 124.670 121.223 -0.015 0.000 2.578 225 L HA 0.154 4.494 4.340 -0.000 0.000 0.279 225 L C -1.451 175.413 176.870 -0.010 0.000 1.227 225 L CA -1.768 53.061 54.840 -0.018 0.000 0.900 225 L CB -0.292 41.754 42.059 -0.022 0.000 1.144 225 L HN 0.125 nan 8.230 nan 0.000 0.496 226 P HA 0.112 nan 4.420 nan 0.000 0.272 226 P C -0.667 176.638 177.300 0.008 0.000 1.230 226 P CA -0.461 62.638 63.100 -0.001 0.000 0.788 226 P CB 0.364 32.063 31.700 -0.002 0.000 0.949 227 T N 3.068 117.629 114.554 0.012 0.000 2.749 227 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 227 T C -2.111 172.610 174.700 0.034 0.000 0.936 227 T CA -0.881 61.231 62.100 0.020 0.000 1.060 227 T CB -0.194 68.677 68.868 0.006 0.000 0.904 227 T HN 0.343 nan 8.240 nan 0.000 0.500 228 P HA 0.153 nan 4.420 nan 0.000 0.268 228 P C 0.046 177.395 177.300 0.082 0.000 1.205 228 P CA -0.474 62.681 63.100 0.091 0.000 0.771 228 P CB 0.368 32.158 31.700 0.149 0.000 0.858 229 S N 2.962 118.708 115.700 0.076 0.000 2.584 229 S HA 0.182 4.651 4.470 -0.000 0.000 0.270 229 S C -1.666 172.991 174.600 0.095 0.000 1.346 229 S CA -0.743 57.490 58.200 0.056 0.000 1.018 229 S CB -0.030 63.193 63.200 0.039 0.000 0.899 229 S HN 0.247 nan 8.310 nan 0.000 0.542 230 P HA -0.032 nan 4.420 nan 0.000 0.220 230 P C 0.846 178.245 177.300 0.164 0.000 1.148 230 P CA 1.067 64.241 63.100 0.124 0.000 0.803 230 P CB -0.025 31.701 31.700 0.044 0.000 0.782 231 E N -0.396 119.853 120.200 0.082 0.000 2.150 231 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 231 E C 2.056 178.674 176.600 0.029 0.000 0.985 231 E CA 1.362 57.785 56.400 0.038 0.000 0.814 231 E CB -0.961 28.734 29.700 -0.008 0.000 0.752 231 E HN 0.198 nan 8.360 nan 0.000 0.466 232 A N -0.235 122.623 122.820 0.063 0.000 1.984 232 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 232 A C 1.987 179.659 177.584 0.145 0.000 1.173 232 A CA 0.635 52.726 52.037 0.089 0.000 0.673 232 A CB -0.637 18.439 19.000 0.127 0.000 0.830 232 A HN 0.361 nan 8.150 nan 0.000 0.453 233 Y N 0.739 121.070 120.300 0.052 0.000 2.207 233 Y HA -0.279 4.271 4.550 -0.000 0.000 0.287 233 Y C 2.435 178.365 175.900 0.051 0.000 1.156 233 Y CA 2.443 60.578 58.100 0.057 0.000 1.182 233 Y CB -0.279 38.203 38.460 0.036 0.000 0.979 233 Y HN 0.474 nan 8.280 nan 0.000 0.521 234 Q N -0.189 119.589 119.800 -0.036 0.000 2.083 234 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 234 Q C 2.348 178.280 176.000 -0.114 0.000 0.969 234 Q CA 1.206 56.933 55.803 -0.126 0.000 0.838 234 Q CB -0.309 28.433 28.738 0.006 0.000 0.900 234 Q HN 0.560 nan 8.270 nan 0.000 0.436 235 A N 0.775 123.574 122.820 -0.035 0.000 1.933 235 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 235 A C 2.064 179.631 177.584 -0.029 0.000 1.175 235 A CA 1.468 53.499 52.037 -0.010 0.000 0.628 235 A CB -0.516 18.520 19.000 0.060 0.000 0.814 235 A HN 0.469 nan 8.150 nan 0.000 0.444 236 M N -0.842 118.767 119.600 0.015 0.000 2.086 236 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 236 M C 2.125 178.345 176.300 -0.132 0.000 1.067 236 M CA 1.428 56.767 55.300 0.066 0.000 1.116 236 M CB -0.390 32.323 32.600 0.188 0.000 1.348 236 M HN 0.406 nan 8.290 nan 0.000 0.407 237 L N -0.455 120.629 121.223 -0.231 0.000 2.046 237 L HA -0.250 4.089 4.340 -0.000 0.000 0.208 237 L C 2.350 179.098 176.870 -0.204 0.000 1.077 237 L CA 0.701 55.392 54.840 -0.249 0.000 0.747 237 L CB -0.508 41.341 42.059 -0.350 0.000 0.896 237 L HN 0.275 nan 8.230 nan 0.000 0.432 238 L N 0.133 121.245 121.223 -0.185 0.000 1.970 238 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 238 L C 2.783 179.521 176.870 -0.220 0.000 1.071 238 L CA 1.948 56.690 54.840 -0.164 0.000 0.751 238 L CB -0.892 41.093 42.059 -0.124 0.000 0.889 238 L HN 0.241 nan 8.230 nan 0.000 0.432 239 R N 0.011 120.328 120.500 -0.306 0.000 2.096 239 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 239 R C 2.201 178.191 176.300 -0.518 0.000 1.139 239 R CA 2.010 57.825 56.100 -0.475 0.000 0.952 239 R CB -0.802 29.021 30.300 -0.795 0.000 0.854 239 R HN 0.430 nan 8.270 nan 0.000 0.436 240 I N 0.746 121.019 120.570 -0.494 0.000 2.286 240 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 240 I C 2.375 178.364 176.117 -0.214 0.000 1.115 240 I CA 1.218 62.316 61.300 -0.335 0.000 1.392 240 I CB -0.502 37.389 38.000 -0.183 0.000 1.065 240 I HN 0.410 nan 8.210 nan 0.000 0.418 241 A N 1.539 124.245 122.820 -0.190 0.000 2.070 241 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 241 A C 2.247 179.753 177.584 -0.130 0.000 1.159 241 A CA 1.504 53.460 52.037 -0.135 0.000 0.656 241 A CB -0.578 18.350 19.000 -0.120 0.000 0.800 241 A HN 0.598 nan 8.150 nan 0.000 0.453 242 R N -0.791 119.609 120.500 -0.167 0.000 2.359 242 R HA 0.369 4.709 4.340 -0.000 0.000 0.231 242 R C -0.344 175.869 176.300 -0.145 0.000 0.913 242 R CA -0.264 55.750 56.100 -0.144 0.000 1.075 242 R CB -0.369 29.842 30.300 -0.147 0.000 1.087 242 R HN 0.336 nan 8.270 nan 0.000 0.515 243 I N 4.737 125.211 120.570 -0.161 0.000 2.505 243 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 243 I C -1.640 174.422 176.117 -0.092 0.000 1.104 243 I CA -2.111 59.108 61.300 -0.136 0.000 1.387 243 I CB 0.923 38.845 38.000 -0.131 0.000 1.404 243 I HN 0.142 nan 8.210 nan 0.000 0.528 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 244 P CB 0.000 31.670 31.700 -0.050 0.000 0.726