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 3ihh_1_F DATA FIRST_RESID 21 DATA SEQUENCE RHGELQYLRQ VEHILRCGFK KEDRTGTGTL SVFGMQARYS LRDEFPLLTT DATA SEQUENCE KRVFWKGVLE ELLWFIKGST NAKELSSKGV RIWDANGSRD FLDSLGFSAR DATA SEQUENCE QEGDLGPVYG FQWRHFGAEY KDMDSDYSGQ GVDQLQKVID TIKTNPDDRR DATA SEQUENCE IIMCAWNPKD LPLMALPPCH ALCQFYVVNG ELSCQLYQRS GDMGLGVPFN DATA SEQUENCE IASYALLTYM IAHITGLQPG DFVHTLGDAH IYLNHIEPLK IQLQREPRPF DATA SEQUENCE PKLKILRKVE TIDDFKVEDF QIEGYNPHPT IKMEMAV 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.340 176.300 0.066 0.000 0.893 21 R CA 0.000 56.127 56.100 0.045 0.000 0.921 21 R CB 0.000 30.315 30.300 0.025 0.000 0.687 22 H N -0.881 118.176 119.070 -0.022 0.000 2.580 22 H HA 0.333 4.889 4.556 0.000 0.000 0.322 22 H C 1.559 176.880 175.328 -0.012 0.000 1.082 22 H CA 0.688 56.700 56.048 -0.061 0.000 1.383 22 H CB 1.339 31.022 29.762 -0.131 0.000 1.450 22 H HN 0.311 nan 8.280 nan 0.000 0.505 23 G N 3.038 111.955 108.800 0.196 0.000 2.450 23 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 23 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 23 G C 1.257 176.511 174.900 0.590 0.000 1.130 23 G CA 0.836 46.172 45.100 0.394 0.000 0.760 23 G HN 0.812 nan 8.290 nan 0.000 0.557 24 E N 0.010 120.613 120.200 0.672 0.000 2.338 24 E HA 0.020 4.370 4.350 0.000 0.000 0.197 24 E C 2.286 179.056 176.600 0.285 0.000 1.007 24 E CA 0.033 56.709 56.400 0.459 0.000 0.849 24 E CB -0.186 29.563 29.700 0.081 0.000 0.774 24 E HN 0.467 nan 8.360 nan 0.000 0.506 25 L N 0.456 121.779 121.223 0.166 0.000 2.191 25 L HA -0.199 4.141 4.340 0.000 0.000 0.212 25 L C 2.446 179.385 176.870 0.115 0.000 1.103 25 L CA 1.076 55.973 54.840 0.095 0.000 0.769 25 L CB -0.320 41.771 42.059 0.052 0.000 0.908 25 L HN 0.257 nan 8.230 nan 0.000 0.438 26 Q N -0.937 118.953 119.800 0.150 0.000 2.046 26 Q HA -0.257 4.083 4.340 0.000 0.000 0.200 26 Q C 2.094 178.197 176.000 0.172 0.000 0.975 26 Q CA 1.985 57.840 55.803 0.087 0.000 0.836 26 Q CB -0.334 28.384 28.738 -0.032 0.000 0.896 26 Q HN 0.487 nan 8.270 nan 0.000 0.428 27 Y N 1.252 121.688 120.300 0.226 0.000 2.128 27 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 27 Y C 1.782 177.762 175.900 0.132 0.000 1.154 27 Y CA 1.418 59.658 58.100 0.234 0.000 1.149 27 Y CB -0.124 38.519 38.460 0.303 0.000 0.976 27 Y HN 0.013 nan 8.280 nan 0.000 0.505 28 L N -0.103 121.163 121.223 0.071 0.000 2.083 28 L HA -0.210 4.130 4.340 0.000 0.000 0.209 28 L C 2.599 179.411 176.870 -0.096 0.000 1.083 28 L CA 1.505 56.302 54.840 -0.071 0.000 0.752 28 L CB -0.497 41.581 42.059 0.031 0.000 0.899 28 L HN 0.190 nan 8.230 nan 0.000 0.433 29 R N -0.502 119.975 120.500 -0.038 0.000 2.115 29 R HA -0.142 4.198 4.340 0.000 0.000 0.230 29 R C 2.332 178.606 176.300 -0.043 0.000 1.111 29 R CA 1.021 57.101 56.100 -0.034 0.000 0.976 29 R CB -0.148 30.136 30.300 -0.027 0.000 0.870 29 R HN 0.485 nan 8.270 nan 0.000 0.445 30 Q N -0.058 119.696 119.800 -0.077 0.000 2.050 30 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 30 Q C 2.216 178.168 176.000 -0.081 0.000 0.980 30 Q CA 1.559 57.319 55.803 -0.072 0.000 0.840 30 Q CB -0.038 28.661 28.738 -0.064 0.000 0.898 30 Q HN 0.166 nan 8.270 nan 0.000 0.424 31 V N 1.385 121.164 119.914 -0.225 0.000 2.295 31 V HA -0.283 3.837 4.120 0.000 0.000 0.246 31 V C 2.256 178.296 176.094 -0.090 0.000 1.049 31 V CA 2.119 64.300 62.300 -0.199 0.000 1.024 31 V CB -0.655 30.972 31.823 -0.326 0.000 0.648 31 V HN 0.438 nan 8.190 nan 0.000 0.447 32 E N -0.469 119.688 120.200 -0.071 0.000 2.085 32 E HA -0.314 4.036 4.350 0.000 0.000 0.194 32 E C 2.292 178.885 176.600 -0.010 0.000 0.994 32 E CA 1.645 58.025 56.400 -0.035 0.000 0.801 32 E CB -0.312 29.374 29.700 -0.023 0.000 0.743 32 E HN 0.771 nan 8.360 nan 0.000 0.453 33 H N 0.633 119.653 119.070 -0.083 0.000 2.319 33 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 33 H C 2.267 177.543 175.328 -0.087 0.000 1.097 33 H CA 2.056 58.056 56.048 -0.080 0.000 1.285 33 H CB -0.138 29.580 29.762 -0.074 0.000 1.368 33 H HN 0.243 nan 8.280 nan 0.000 0.495 34 I N 0.610 121.137 120.570 -0.071 0.000 2.286 34 I HA -0.293 3.877 4.170 0.000 0.000 0.248 34 I C 2.699 178.731 176.117 -0.142 0.000 1.115 34 I CA 0.709 61.938 61.300 -0.119 0.000 1.392 34 I CB -0.214 37.766 38.000 -0.033 0.000 1.065 34 I HN 0.218 nan 8.210 nan 0.000 0.418 35 L N 0.691 121.852 121.223 -0.102 0.000 2.027 35 L HA -0.182 4.158 4.340 0.000 0.000 0.206 35 L C 2.826 179.621 176.870 -0.125 0.000 1.074 35 L CA 1.547 56.334 54.840 -0.087 0.000 0.745 35 L CB -0.582 41.445 42.059 -0.053 0.000 0.898 35 L HN 0.326 nan 8.230 nan 0.000 0.433 36 R N -1.586 118.825 120.500 -0.148 0.000 2.200 36 R HA -0.040 4.300 4.340 0.000 0.000 0.208 36 R C 1.819 177.975 176.300 -0.240 0.000 1.033 36 R CA 1.266 57.273 56.100 -0.156 0.000 1.000 36 R CB -0.389 29.842 30.300 -0.115 0.000 0.906 36 R HN 0.261 nan 8.270 nan 0.000 0.462 37 C N 0.137 119.223 119.300 -0.357 0.000 3.294 37 C HA 0.394 4.854 4.460 0.000 0.000 0.441 37 C C 1.304 175.937 174.990 -0.594 0.000 1.364 37 C CA 0.016 58.733 59.018 -0.502 0.000 2.059 37 C CB 0.269 27.531 27.740 -0.797 0.000 2.925 37 C HN 0.659 nan 8.230 nan 0.000 0.633 38 G N -0.064 108.471 108.800 -0.441 0.000 2.636 38 G HA2 0.411 4.371 3.960 0.000 0.000 0.246 38 G HA3 0.411 4.371 3.960 0.000 0.000 0.246 38 G C -0.785 173.837 174.900 -0.462 0.000 1.216 38 G CA 0.115 45.008 45.100 -0.345 0.000 0.854 38 G HN 0.311 nan 8.290 nan 0.000 0.572 39 F N -0.206 119.721 119.950 -0.038 0.000 2.422 39 F HA 0.350 4.877 4.527 0.000 0.000 0.333 39 F C 1.078 176.861 175.800 -0.029 0.000 1.095 39 F CA -0.771 57.210 58.000 -0.031 0.000 1.038 39 F CB 1.846 40.831 39.000 -0.025 0.000 1.156 39 F HN 0.081 nan 8.300 nan 0.000 0.483 40 K N 3.321 123.831 120.400 0.183 0.000 2.351 40 K HA 0.038 4.358 4.320 0.000 0.000 0.287 40 K C -0.260 176.387 176.600 0.078 0.000 1.068 40 K CA 0.243 56.586 56.287 0.093 0.000 0.998 40 K CB 0.351 32.892 32.500 0.068 0.000 0.968 40 K HN 0.509 nan 8.250 nan 0.000 0.464 41 K N 4.935 125.361 120.400 0.043 0.000 2.687 41 K HA 0.068 4.388 4.320 0.000 0.000 0.197 41 K C -0.382 176.208 176.600 -0.018 0.000 1.049 41 K CA -0.383 55.912 56.287 0.014 0.000 1.030 41 K CB 0.618 33.132 32.500 0.024 0.000 1.261 41 K HN 0.436 nan 8.250 nan 0.000 0.565 42 E N 1.608 121.801 120.200 -0.012 0.000 2.435 42 E HA 0.001 4.351 4.350 0.000 0.000 0.256 42 E C -0.195 176.393 176.600 -0.019 0.000 1.245 42 E CA 0.160 56.553 56.400 -0.010 0.000 0.989 42 E CB 0.722 30.422 29.700 -0.000 0.000 0.983 42 E HN 0.732 nan 8.360 nan 0.000 0.480 43 D N -1.934 118.464 120.400 -0.004 0.000 2.602 43 D HA 0.130 4.770 4.640 0.000 0.000 0.236 43 D C 0.374 176.689 176.300 0.024 0.000 1.209 43 D CA -0.761 53.236 54.000 -0.004 0.000 0.831 43 D CB 1.357 42.143 40.800 -0.023 0.000 1.478 43 D HN 0.190 nan 8.370 nan 0.000 0.438 44 R N 0.531 121.048 120.500 0.027 0.000 2.189 44 R HA -0.081 4.259 4.340 0.000 0.000 0.223 44 R C 1.454 177.784 176.300 0.049 0.000 1.092 44 R CA 1.909 58.031 56.100 0.038 0.000 0.989 44 R CB -0.523 29.803 30.300 0.044 0.000 0.876 44 R HN 0.771 nan 8.270 nan 0.000 0.457 45 T N -3.342 111.254 114.554 0.071 0.000 2.674 45 T HA -0.037 4.313 4.350 0.000 0.000 0.265 45 T C 1.613 176.326 174.700 0.021 0.000 1.039 45 T CA 1.817 63.945 62.100 0.046 0.000 1.150 45 T CB -0.179 68.701 68.868 0.019 0.000 0.864 45 T HN 0.394 nan 8.240 nan 0.000 0.427 46 G N -0.641 108.177 108.800 0.031 0.000 2.617 46 G HA2 -0.184 3.776 3.960 0.000 0.000 0.197 46 G HA3 -0.184 3.776 3.960 0.000 0.000 0.197 46 G C 1.197 176.110 174.900 0.023 0.000 1.017 46 G CA 0.557 45.666 45.100 0.015 0.000 0.713 46 G HN 0.522 nan 8.290 nan 0.000 0.481 47 T N 1.187 115.767 114.554 0.042 0.000 3.054 47 T HA 0.464 4.814 4.350 0.000 0.000 0.259 47 T C 1.433 176.189 174.700 0.094 0.000 1.092 47 T CA 1.798 63.928 62.100 0.050 0.000 1.121 47 T CB -0.147 68.722 68.868 0.001 0.000 0.912 47 T HN 2.090 nan 8.240 nan 0.000 0.489 48 G N 1.777 110.642 108.800 0.108 0.000 2.785 48 G HA2 -0.033 3.927 3.960 0.000 0.000 0.685 48 G HA3 -0.033 3.927 3.960 0.000 0.000 0.685 48 G C -0.148 174.784 174.900 0.053 0.000 1.480 48 G CA -0.419 44.717 45.100 0.060 0.000 0.915 48 G HN 0.781 nan 8.290 nan 0.000 0.576 49 T N -1.440 113.090 114.554 -0.040 0.000 2.864 49 T HA 0.746 5.096 4.350 0.000 0.000 0.299 49 T C -0.148 174.529 174.700 -0.039 0.000 1.166 49 T CA -1.006 61.030 62.100 -0.107 0.000 1.007 49 T CB 1.951 70.654 68.868 -0.276 0.000 1.219 49 T HN 0.983 nan 8.240 nan 0.000 0.506 50 L N 1.795 123.003 121.223 -0.026 0.000 2.307 50 L HA 0.724 5.064 4.340 0.000 0.000 0.282 50 L C 0.208 177.087 176.870 0.014 0.000 1.051 50 L CA -0.581 54.255 54.840 -0.007 0.000 0.804 50 L CB 1.689 43.732 42.059 -0.027 0.000 1.197 50 L HN 0.893 nan 8.230 nan 0.000 0.431 51 S N 2.284 118.009 115.700 0.040 0.000 2.564 51 S HA 0.821 5.291 4.470 0.000 0.000 0.274 51 S C -1.226 173.434 174.600 0.100 0.000 1.124 51 S CA -0.472 57.780 58.200 0.085 0.000 0.869 51 S CB 2.090 65.344 63.200 0.090 0.000 1.105 51 S HN 0.278 nan 8.310 nan 0.000 0.472 52 V N 2.895 122.887 119.914 0.130 0.000 3.159 52 V HA 0.714 4.834 4.120 0.000 0.000 0.308 52 V C -1.637 174.601 176.094 0.239 0.000 1.190 52 V CA -0.741 61.659 62.300 0.167 0.000 1.037 52 V CB 2.231 34.136 31.823 0.137 0.000 1.060 52 V HN 0.864 nan 8.190 nan 0.000 0.437 53 F N 2.079 122.073 119.950 0.073 0.000 2.493 53 F HA 0.785 5.312 4.527 -0.000 0.000 0.329 53 F C 0.306 176.123 175.800 0.028 0.000 1.126 53 F CA -0.016 58.012 58.000 0.046 0.000 0.937 53 F CB 1.467 40.497 39.000 0.050 0.000 1.146 53 F HN 0.861 nan 8.300 nan 0.000 0.442 54 G N 7.012 115.507 108.800 -0.508 0.000 3.421 54 G HA2 -0.030 3.930 3.960 0.000 0.000 0.656 54 G HA3 -0.030 3.930 3.960 0.000 0.000 0.656 54 G C -1.310 173.449 174.900 -0.234 0.000 1.007 54 G CA -0.273 44.552 45.100 -0.458 0.000 0.811 54 G HN 0.739 nan 8.290 nan 0.000 0.433 55 M N 1.359 120.815 119.600 -0.240 0.000 2.569 55 M HA 0.685 5.165 4.480 0.000 0.000 0.279 55 M C -0.417 175.745 176.300 -0.230 0.000 1.253 55 M CA -0.872 54.306 55.300 -0.203 0.000 0.867 55 M CB 2.861 35.359 32.600 -0.170 0.000 1.727 55 M HN 0.630 nan 8.290 nan 0.000 0.467 56 Q N 0.781 120.461 119.800 -0.199 0.000 2.340 56 Q HA 0.844 5.184 4.340 0.000 0.000 0.276 56 Q C -2.210 173.685 176.000 -0.176 0.000 1.048 56 Q CA -0.536 55.145 55.803 -0.202 0.000 0.832 56 Q CB 3.167 31.796 28.738 -0.182 0.000 1.373 56 Q HN 0.894 nan 8.270 nan 0.000 0.409 57 A N 2.939 125.651 122.820 -0.180 0.000 2.475 57 A HA 0.813 5.133 4.320 0.000 0.000 0.301 57 A C -1.663 175.699 177.584 -0.369 0.000 1.059 57 A CA -0.684 51.199 52.037 -0.258 0.000 0.710 57 A CB 1.974 20.874 19.000 -0.168 0.000 1.288 57 A HN 0.697 nan 8.150 nan 0.000 0.408 58 R N 1.384 121.600 120.500 -0.472 0.000 2.476 58 R HA 0.581 4.921 4.340 0.000 0.000 0.305 58 R C -2.131 173.915 176.300 -0.424 0.000 0.965 58 R CA -0.351 55.539 56.100 -0.350 0.000 0.867 58 R CB 0.998 31.174 30.300 -0.207 0.000 1.176 58 R HN 0.698 nan 8.270 nan 0.000 0.447 59 Y N 1.904 122.226 120.300 0.037 0.000 2.356 59 Y HA 0.231 4.781 4.550 0.000 0.000 0.334 59 Y C 0.558 176.511 175.900 0.088 0.000 0.958 59 Y CA -0.397 57.768 58.100 0.108 0.000 1.196 59 Y CB 2.125 40.665 38.460 0.133 0.000 1.137 59 Y HN 0.522 nan 8.280 nan 0.000 0.485 60 S N 3.574 119.389 115.700 0.192 0.000 2.552 60 S HA 0.128 4.598 4.470 0.000 0.000 0.289 60 S C 0.686 175.372 174.600 0.143 0.000 1.304 60 S CA -0.103 58.182 58.200 0.142 0.000 1.063 60 S CB 0.241 63.510 63.200 0.114 0.000 0.848 60 S HN 0.758 nan 8.310 nan 0.000 0.499 61 L N 4.719 126.019 121.223 0.129 0.000 2.728 61 L HA 0.277 4.617 4.340 0.000 0.000 0.238 61 L C 0.696 177.655 176.870 0.148 0.000 1.143 61 L CA -0.087 54.846 54.840 0.155 0.000 0.937 61 L CB -0.068 42.074 42.059 0.138 0.000 1.225 61 L HN 0.485 nan 8.230 nan 0.000 0.507 62 R N 1.422 121.990 120.500 0.112 0.000 2.309 62 R HA 0.048 4.388 4.340 0.000 0.000 0.331 62 R C 0.026 176.395 176.300 0.115 0.000 1.116 62 R CA -0.209 55.946 56.100 0.092 0.000 0.970 62 R CB 0.008 30.349 30.300 0.069 0.000 1.024 62 R HN 0.013 nan 8.270 nan 0.000 0.472 63 D N 1.684 122.165 120.400 0.135 0.000 2.882 63 D HA -0.210 4.430 4.640 0.000 0.000 0.229 63 D C -0.537 175.852 176.300 0.149 0.000 1.167 63 D CA 1.907 55.989 54.000 0.136 0.000 0.759 63 D CB -0.369 40.487 40.800 0.093 0.000 1.088 63 D HN 0.838 nan 8.370 nan 0.000 0.425 64 E N -1.569 118.744 120.200 0.189 0.000 2.430 64 E HA 0.508 4.858 4.350 0.000 0.000 0.279 64 E C -1.303 175.400 176.600 0.172 0.000 1.003 64 E CA -1.063 55.443 56.400 0.177 0.000 0.801 64 E CB 0.987 30.802 29.700 0.192 0.000 1.313 64 E HN 0.023 nan 8.360 nan 0.000 0.459 65 F N 1.937 121.796 119.950 -0.151 0.000 2.539 65 F HA 0.428 4.955 4.527 0.000 0.000 0.318 65 F C -2.459 172.910 175.800 -0.719 0.000 1.135 65 F CA -2.463 55.322 58.000 -0.357 0.000 0.915 65 F CB 2.516 41.210 39.000 -0.510 0.000 1.176 65 F HN 0.184 nan 8.300 nan 0.000 0.440 66 P HA 0.118 nan 4.420 nan 0.000 0.225 66 P C -0.815 175.805 177.300 -1.132 0.000 1.813 66 P CA -0.006 62.004 63.100 -1.816 0.000 1.013 66 P CB 0.346 31.367 31.700 -1.131 0.000 1.961 67 L N 2.851 123.680 121.223 -0.657 0.000 2.261 67 L HA 0.240 4.580 4.340 0.000 0.000 0.289 67 L C 0.098 177.027 176.870 0.098 0.000 1.059 67 L CA -0.636 54.044 54.840 -0.267 0.000 0.816 67 L CB 0.274 42.065 42.059 -0.446 0.000 1.191 67 L HN 0.082 nan 8.230 nan 0.000 0.431 68 L N 4.008 125.318 121.223 0.145 0.000 2.467 68 L HA 0.185 4.525 4.340 0.000 0.000 0.270 68 L C 1.341 178.472 176.870 0.435 0.000 1.205 68 L CA 0.331 55.374 54.840 0.339 0.000 0.828 68 L CB 0.556 42.646 42.059 0.052 0.000 1.101 68 L HN 0.806 nan 8.230 nan 0.000 0.479 69 T N -5.151 109.623 114.554 0.367 0.000 2.971 69 T HA -0.043 4.307 4.350 0.000 0.000 0.252 69 T C 1.395 176.235 174.700 0.233 0.000 1.022 69 T CA 0.412 62.684 62.100 0.285 0.000 0.980 69 T CB -0.077 68.929 68.868 0.230 0.000 1.044 69 T HN 0.728 nan 8.240 nan 0.000 0.501 70 T N -0.707 113.945 114.554 0.163 0.000 3.118 70 T HA 0.237 4.587 4.350 0.000 0.000 0.260 70 T C 0.481 175.228 174.700 0.077 0.000 1.139 70 T CA 0.097 62.233 62.100 0.060 0.000 1.085 70 T CB -0.136 68.708 68.868 -0.041 0.000 0.934 70 T HN 0.404 nan 8.240 nan 0.000 0.518 71 K N 0.962 121.437 120.400 0.126 0.000 2.587 71 K HA 0.260 4.580 4.320 0.000 0.000 0.256 71 K C -1.025 175.667 176.600 0.153 0.000 0.974 71 K CA -0.656 55.701 56.287 0.116 0.000 0.855 71 K CB 2.130 34.690 32.500 0.099 0.000 1.292 71 K HN 0.139 nan 8.250 nan 0.000 0.444 72 R N 2.989 123.572 120.500 0.139 0.000 2.537 72 R HA 0.059 4.399 4.340 0.000 0.000 0.281 72 R C -0.678 175.783 176.300 0.267 0.000 0.988 72 R CA 0.106 56.333 56.100 0.212 0.000 1.077 72 R CB 0.363 30.748 30.300 0.142 0.000 0.932 72 R HN 0.242 nan 8.270 nan 0.000 0.409 73 V N 5.882 126.012 119.914 0.361 0.000 2.617 73 V HA 0.152 4.272 4.120 0.000 0.000 0.298 73 V C 0.086 176.404 176.094 0.374 0.000 1.048 73 V CA -0.639 61.840 62.300 0.298 0.000 0.964 73 V CB 1.288 33.218 31.823 0.177 0.000 1.004 73 V HN 0.647 nan 8.190 nan 0.000 0.466 74 F N 4.767 124.838 119.950 0.202 0.000 2.678 74 F HA 0.133 4.660 4.527 0.000 0.000 0.358 74 F C 1.001 176.846 175.800 0.075 0.000 1.256 74 F CA -1.188 56.919 58.000 0.179 0.000 1.278 74 F CB -0.402 38.737 39.000 0.232 0.000 1.681 74 F HN 0.798 nan 8.300 nan 0.000 0.661 75 W N 4.403 125.636 121.300 -0.112 0.000 2.318 75 W HA -0.301 4.359 4.660 0.000 0.000 0.313 75 W C 1.739 177.970 176.519 -0.480 0.000 1.221 75 W CA 1.987 59.124 57.345 -0.347 0.000 1.266 75 W CB -0.123 29.161 29.460 -0.294 0.000 1.150 75 W HN 0.473 nan 8.180 nan 0.000 0.496 76 K N 0.089 120.181 120.400 -0.513 0.000 2.113 76 K HA -0.177 4.143 4.320 0.000 0.000 0.208 76 K C 2.263 178.310 176.600 -0.922 0.000 1.047 76 K CA 2.101 58.012 56.287 -0.626 0.000 0.928 76 K CB -0.812 31.568 32.500 -0.200 0.000 0.716 76 K HN 0.229 nan 8.250 nan 0.000 0.446 77 G N 0.045 107.896 108.800 -1.582 0.000 2.394 77 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 77 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 77 G C 1.457 176.024 174.900 -0.556 0.000 1.165 77 G CA 0.680 45.158 45.100 -1.036 0.000 0.784 77 G HN 0.172 nan 8.290 nan 0.000 0.535 78 V N 0.962 120.273 119.914 -1.006 0.000 2.219 78 V HA -0.197 3.923 4.120 0.000 0.000 0.248 78 V C 2.682 178.207 176.094 -0.949 0.000 1.053 78 V CA 1.903 63.466 62.300 -1.228 0.000 1.009 78 V CB -0.684 30.321 31.823 -1.363 0.000 0.636 78 V HN 0.357 nan 8.190 nan 0.000 0.445 79 L N 0.200 120.672 121.223 -1.251 0.000 1.989 79 L HA -0.181 4.159 4.340 0.000 0.000 0.211 79 L C 2.546 179.034 176.870 -0.636 0.000 1.071 79 L CA 2.037 56.227 54.840 -1.084 0.000 0.749 79 L CB -1.015 40.269 42.059 -1.292 0.000 0.890 79 L HN 0.346 nan 8.230 nan 0.000 0.431 80 E N -0.328 119.560 120.200 -0.520 0.000 2.077 80 E HA -0.291 4.059 4.350 0.000 0.000 0.193 80 E C 2.085 178.522 176.600 -0.271 0.000 0.989 80 E CA 1.462 57.667 56.400 -0.325 0.000 0.800 80 E CB -0.248 29.283 29.700 -0.282 0.000 0.746 80 E HN 0.697 nan 8.360 nan 0.000 0.452 81 E N 0.587 120.603 120.200 -0.307 0.000 2.085 81 E HA -0.205 4.146 4.350 0.000 0.000 0.194 81 E C 2.188 178.495 176.600 -0.488 0.000 0.994 81 E CA 0.777 56.993 56.400 -0.307 0.000 0.801 81 E CB -0.019 29.599 29.700 -0.136 0.000 0.743 81 E HN 0.077 nan 8.360 nan 0.000 0.453 82 L N 0.754 121.748 121.223 -0.382 0.000 2.109 82 L HA -0.079 4.261 4.340 0.000 0.000 0.207 82 L C 2.167 178.978 176.870 -0.098 0.000 1.086 82 L CA 1.272 55.978 54.840 -0.224 0.000 0.760 82 L CB -0.250 41.675 42.059 -0.224 0.000 0.910 82 L HN 0.202 nan 8.230 nan 0.000 0.437 83 L N -2.050 119.097 121.223 -0.127 0.000 2.131 83 L HA -0.227 4.113 4.340 0.000 0.000 0.210 83 L C 2.336 179.245 176.870 0.065 0.000 1.092 83 L CA 1.387 56.222 54.840 -0.009 0.000 0.759 83 L CB -0.671 41.376 42.059 -0.021 0.000 0.903 83 L HN 0.520 nan 8.230 nan 0.000 0.435 84 W N 0.867 122.043 121.300 -0.207 0.000 2.354 84 W HA -0.239 4.421 4.660 0.000 0.000 0.315 84 W C 2.298 178.743 176.519 -0.122 0.000 1.206 84 W CA 1.329 58.553 57.345 -0.202 0.000 1.290 84 W CB -0.484 28.784 29.460 -0.319 0.000 1.152 84 W HN -0.009 nan 8.180 nan 0.000 0.489 85 F N 0.722 120.530 119.950 -0.237 0.000 2.087 85 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 85 F C 2.333 177.982 175.800 -0.251 0.000 1.100 85 F CA 1.658 59.348 58.000 -0.515 0.000 1.226 85 F CB -1.634 36.930 39.000 -0.727 0.000 0.983 85 F HN -0.083 nan 8.300 nan 0.000 0.479 86 I N 0.292 120.961 120.570 0.166 0.000 2.315 86 I HA -0.268 3.902 4.170 0.000 0.000 0.248 86 I C 2.230 178.422 176.117 0.125 0.000 1.117 86 I CA 1.459 62.892 61.300 0.222 0.000 1.404 86 I CB -0.515 37.621 38.000 0.226 0.000 1.071 86 I HN 0.154 nan 8.210 nan 0.000 0.419 87 K N 1.343 121.783 120.400 0.067 0.000 2.505 87 K HA 0.143 4.463 4.320 0.000 0.000 0.192 87 K C 1.230 177.847 176.600 0.028 0.000 1.025 87 K CA 0.785 57.105 56.287 0.055 0.000 1.086 87 K CB 0.044 32.584 32.500 0.068 0.000 0.840 87 K HN 0.270 nan 8.250 nan 0.000 0.514 88 G N 1.035 109.820 108.800 -0.025 0.000 2.153 88 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 88 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 88 G C 0.018 174.862 174.900 -0.094 0.000 0.994 88 G CA 0.470 45.556 45.100 -0.023 0.000 0.698 88 G HN 0.476 nan 8.290 nan 0.000 0.521 89 S N -0.166 115.348 115.700 -0.310 0.000 2.562 89 S HA 0.529 4.999 4.470 0.000 0.000 0.281 89 S C 1.495 175.741 174.600 -0.590 0.000 1.333 89 S CA 1.156 59.136 58.200 -0.367 0.000 1.052 89 S CB 0.703 63.691 63.200 -0.353 0.000 0.884 89 S HN 1.201 nan 8.310 nan 0.000 0.506 90 T N 0.831 115.260 114.554 -0.208 0.000 3.170 90 T HA 0.253 4.603 4.350 0.000 0.000 0.288 90 T C -0.139 174.602 174.700 0.069 0.000 0.992 90 T CA -0.598 61.398 62.100 -0.173 0.000 0.909 90 T CB -0.329 68.495 68.868 -0.073 0.000 1.133 90 T HN 0.448 nan 8.240 nan 0.000 0.530 91 N N 1.392 120.215 118.700 0.205 0.000 2.457 91 N HA 0.602 5.342 4.740 0.000 0.000 0.250 91 N C 1.210 176.947 175.510 0.378 0.000 0.982 91 N CA -0.104 53.099 53.050 0.255 0.000 0.941 91 N CB 1.395 39.998 38.487 0.194 0.000 1.120 91 N HN 0.215 nan 8.380 nan 0.000 0.505 92 A N 4.543 127.514 122.820 0.252 0.000 1.978 92 A HA -0.135 4.185 4.320 0.000 0.000 0.220 92 A C 1.783 179.344 177.584 -0.040 0.000 1.170 92 A CA 1.313 53.401 52.037 0.086 0.000 0.636 92 A CB -0.252 18.827 19.000 0.131 0.000 0.810 92 A HN 0.767 nan 8.150 nan 0.000 0.448 93 K N -0.663 119.758 120.400 0.035 0.000 2.288 93 K HA -0.123 4.197 4.320 0.000 0.000 0.201 93 K C 1.834 178.427 176.600 -0.011 0.000 1.048 93 K CA 1.275 57.566 56.287 0.006 0.000 0.956 93 K CB 0.025 32.546 32.500 0.035 0.000 0.746 93 K HN 0.593 nan 8.250 nan 0.000 0.461 94 E N 1.101 121.321 120.200 0.033 0.000 2.285 94 E HA -0.118 4.232 4.350 0.000 0.000 0.194 94 E C 1.663 178.201 176.600 -0.103 0.000 0.997 94 E CA 0.463 56.893 56.400 0.051 0.000 0.845 94 E CB 0.069 29.892 29.700 0.205 0.000 0.782 94 E HN 0.096 nan 8.360 nan 0.000 0.491 95 L N -0.302 120.673 121.223 -0.413 0.000 2.168 95 L HA 0.154 4.494 4.340 0.000 0.000 0.203 95 L C 2.268 178.943 176.870 -0.325 0.000 1.078 95 L CA 1.509 55.963 54.840 -0.642 0.000 0.780 95 L CB -0.832 40.422 42.059 -1.343 0.000 0.939 95 L HN 0.143 nan 8.230 nan 0.000 0.451 96 S N -0.898 114.664 115.700 -0.231 0.000 2.400 96 S HA -0.187 4.283 4.470 0.000 0.000 0.232 96 S C 2.226 176.780 174.600 -0.077 0.000 1.025 96 S CA 1.495 59.623 58.200 -0.120 0.000 0.993 96 S CB -0.434 62.723 63.200 -0.071 0.000 0.808 96 S HN 0.769 nan 8.310 nan 0.000 0.478 97 S N 0.202 115.859 115.700 -0.072 0.000 2.442 97 S HA 0.035 4.505 4.470 0.000 0.000 0.236 97 S C 1.425 176.003 174.600 -0.037 0.000 1.007 97 S CA 0.615 58.792 58.200 -0.038 0.000 0.965 97 S CB -0.265 62.922 63.200 -0.021 0.000 0.773 97 S HN 0.294 nan 8.310 nan 0.000 0.504 98 K N 0.918 121.281 120.400 -0.061 0.000 2.404 98 K HA 0.338 4.658 4.320 0.000 0.000 0.194 98 K C 1.356 177.938 176.600 -0.031 0.000 1.023 98 K CA 0.411 56.667 56.287 -0.052 0.000 1.094 98 K CB -0.522 31.925 32.500 -0.088 0.000 0.841 98 K HN 0.586 nan 8.250 nan 0.000 0.523 99 G N 0.439 109.227 108.800 -0.021 0.000 2.141 99 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 99 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 99 G C -0.133 174.801 174.900 0.057 0.000 0.982 99 G CA 0.130 45.241 45.100 0.018 0.000 0.662 99 G HN 0.108 nan 8.290 nan 0.000 0.527 100 V N 1.853 121.770 119.914 0.006 0.000 2.311 100 V HA 0.500 4.620 4.120 0.000 0.000 0.275 100 V C 0.847 176.925 176.094 -0.026 0.000 1.022 100 V CA -0.798 61.528 62.300 0.044 0.000 0.830 100 V CB 1.335 33.123 31.823 -0.060 0.000 1.012 100 V HN 0.271 nan 8.190 nan 0.000 0.452 101 R N 4.367 124.872 120.500 0.008 0.000 2.552 101 R HA 0.266 4.606 4.340 0.000 0.000 0.314 101 R C 1.418 177.686 176.300 -0.052 0.000 1.041 101 R CA -0.015 56.065 56.100 -0.033 0.000 1.076 101 R CB 0.034 30.315 30.300 -0.032 0.000 1.290 101 R HN 0.869 nan 8.270 nan 0.000 0.563 102 I N -3.534 116.998 120.570 -0.063 0.000 2.493 102 I HA -0.032 4.138 4.170 0.000 0.000 0.254 102 I C 0.691 176.649 176.117 -0.265 0.000 1.160 102 I CA 1.212 62.403 61.300 -0.182 0.000 1.445 102 I CB -0.143 37.703 38.000 -0.257 0.000 1.086 102 I HN 0.009 nan 8.210 nan 0.000 0.433 103 W N 1.671 122.875 121.300 -0.160 0.000 3.220 103 W HA 0.183 4.843 4.660 0.000 0.000 0.328 103 W C 1.573 178.031 176.519 -0.102 0.000 1.205 103 W CA -0.348 56.932 57.345 -0.107 0.000 1.773 103 W CB 0.007 29.412 29.460 -0.092 0.000 1.086 103 W HN 0.062 nan 8.180 nan 0.000 0.622 104 D N 0.639 121.074 120.400 0.059 0.000 2.084 104 D HA -0.174 4.466 4.640 0.000 0.000 0.194 104 D C 2.320 178.626 176.300 0.010 0.000 0.990 104 D CA 2.002 56.021 54.000 0.032 0.000 0.826 104 D CB -0.791 40.007 40.800 -0.004 0.000 0.971 104 D HN 0.052 nan 8.370 nan 0.000 0.453 105 A N 0.742 123.528 122.820 -0.057 0.000 1.908 105 A HA -0.254 4.066 4.320 0.000 0.000 0.218 105 A C 1.935 179.377 177.584 -0.236 0.000 1.181 105 A CA 1.956 53.928 52.037 -0.109 0.000 0.627 105 A CB -1.025 17.880 19.000 -0.158 0.000 0.818 105 A HN 0.268 nan 8.150 nan 0.000 0.445 106 N N -0.693 117.812 118.700 -0.326 0.000 2.381 106 N HA -0.010 4.730 4.740 0.000 0.000 0.182 106 N C 1.421 176.959 175.510 0.047 0.000 1.025 106 N CA 0.882 53.654 53.050 -0.463 0.000 0.888 106 N CB -0.119 38.260 38.487 -0.180 0.000 0.965 106 N HN 0.500 nan 8.380 nan 0.000 0.438 107 G N -0.251 108.621 108.800 0.120 0.000 3.126 107 G HA2 0.015 3.975 3.960 0.000 0.000 0.224 107 G HA3 0.015 3.975 3.960 0.000 0.000 0.224 107 G C 0.320 175.325 174.900 0.176 0.000 1.142 107 G CA -0.274 44.935 45.100 0.181 0.000 0.759 107 G HN 0.289 nan 8.290 nan 0.000 0.550 108 S N -0.134 115.667 115.700 0.169 0.000 2.580 108 S HA 0.154 4.624 4.470 0.000 0.000 0.261 108 S C 1.396 176.103 174.600 0.177 0.000 1.366 108 S CA -0.154 58.139 58.200 0.155 0.000 0.996 108 S CB 1.513 64.789 63.200 0.126 0.000 0.902 108 S HN 0.187 nan 8.310 nan 0.000 0.566 109 R N 0.720 121.297 120.500 0.128 0.000 2.081 109 R HA -0.075 4.265 4.340 0.000 0.000 0.235 109 R C 1.425 177.797 176.300 0.120 0.000 1.131 109 R CA 2.091 58.259 56.100 0.114 0.000 0.960 109 R CB -0.763 29.584 30.300 0.078 0.000 0.856 109 R HN 0.780 nan 8.270 nan 0.000 0.436 110 D N -0.684 119.788 120.400 0.121 0.000 2.097 110 D HA -0.151 4.489 4.640 0.000 0.000 0.197 110 D C 1.578 177.950 176.300 0.121 0.000 0.984 110 D CA 1.090 55.152 54.000 0.103 0.000 0.826 110 D CB -0.377 40.480 40.800 0.094 0.000 0.973 110 D HN 0.139 nan 8.370 nan 0.000 0.460 111 F N 1.002 120.988 119.950 0.060 0.000 2.026 111 F HA -0.227 4.300 4.527 0.000 0.000 0.296 111 F C 2.095 177.962 175.800 0.111 0.000 1.133 111 F CA 1.069 59.115 58.000 0.077 0.000 1.188 111 F CB -0.443 38.610 39.000 0.088 0.000 0.968 111 F HN -0.133 nan 8.300 nan 0.000 0.476 112 L N 0.737 122.140 121.223 0.299 0.000 1.997 112 L HA -0.365 3.975 4.340 0.000 0.000 0.227 112 L C 2.227 179.165 176.870 0.114 0.000 1.087 112 L CA 2.371 57.397 54.840 0.311 0.000 0.797 112 L CB -1.268 40.960 42.059 0.283 0.000 0.902 112 L HN 0.200 nan 8.230 nan 0.000 0.441 113 D N -1.062 119.369 120.400 0.051 0.000 2.104 113 D HA -0.173 4.467 4.640 0.000 0.000 0.194 113 D C 2.334 178.557 176.300 -0.128 0.000 0.994 113 D CA 1.696 55.684 54.000 -0.020 0.000 0.830 113 D CB -0.408 40.390 40.800 -0.003 0.000 0.959 113 D HN 0.512 nan 8.370 nan 0.000 0.452 114 S N 0.540 116.139 115.700 -0.167 0.000 2.402 114 S HA -0.141 4.329 4.470 0.000 0.000 0.233 114 S C 2.160 176.555 174.600 -0.341 0.000 1.030 114 S CA 0.688 58.745 58.200 -0.238 0.000 1.003 114 S CB -0.634 62.406 63.200 -0.266 0.000 0.813 114 S HN 0.258 nan 8.310 nan 0.000 0.477 115 L N 0.790 121.731 121.223 -0.469 0.000 2.217 115 L HA 0.158 4.498 4.340 0.000 0.000 0.211 115 L C 1.981 178.390 176.870 -0.768 0.000 1.107 115 L CA 1.026 55.467 54.840 -0.664 0.000 0.783 115 L CB -1.056 40.463 42.059 -0.899 0.000 0.919 115 L HN 0.720 nan 8.230 nan 0.000 0.442 116 G N -0.667 107.777 108.800 -0.594 0.000 2.145 116 G HA2 -0.216 3.744 3.960 0.000 0.000 0.145 116 G HA3 -0.216 3.744 3.960 0.000 0.000 0.145 116 G C -0.214 174.520 174.900 -0.277 0.000 1.017 116 G CA -0.670 44.192 45.100 -0.397 0.000 0.682 116 G HN 0.121 nan 8.290 nan 0.000 0.504 117 F N 2.080 122.017 119.950 -0.022 0.000 2.387 117 F HA 0.532 5.059 4.527 0.000 0.000 0.332 117 F C 1.377 177.184 175.800 0.012 0.000 1.174 117 F CA -0.449 57.553 58.000 0.003 0.000 1.257 117 F CB 0.977 39.990 39.000 0.023 0.000 1.569 117 F HN 0.021 nan 8.300 nan 0.000 0.554 118 S N 0.655 116.440 115.700 0.142 0.000 2.404 118 S HA -0.010 4.460 4.470 0.000 0.000 0.223 118 S C 2.285 176.935 174.600 0.084 0.000 1.040 118 S CA 0.796 59.050 58.200 0.089 0.000 0.957 118 S CB -0.003 63.224 63.200 0.045 0.000 0.826 118 S HN 0.549 nan 8.310 nan 0.000 0.491 119 A N 1.898 124.768 122.820 0.083 0.000 2.067 119 A HA 0.006 4.326 4.320 0.000 0.000 0.219 119 A C 1.143 178.759 177.584 0.054 0.000 1.158 119 A CA 0.651 52.724 52.037 0.059 0.000 0.661 119 A CB -0.207 18.824 19.000 0.051 0.000 0.801 119 A HN 0.348 nan 8.150 nan 0.000 0.452 120 R N 0.504 121.049 120.500 0.075 0.000 2.441 120 R HA 0.238 4.578 4.340 0.000 0.000 0.284 120 R C 0.159 176.493 176.300 0.057 0.000 1.070 120 R CA -0.483 55.647 56.100 0.051 0.000 1.047 120 R CB 0.600 30.916 30.300 0.027 0.000 1.016 120 R HN 0.490 nan 8.270 nan 0.000 0.477 121 Q N 2.040 121.866 119.800 0.043 0.000 2.421 121 Q HA -0.046 4.294 4.340 0.000 0.000 0.255 121 Q C -0.407 175.632 176.000 0.065 0.000 1.013 121 Q CA 0.172 56.004 55.803 0.048 0.000 0.895 121 Q CB 0.783 29.542 28.738 0.036 0.000 1.271 121 Q HN 0.494 nan 8.270 nan 0.000 0.460 122 E N 0.299 120.540 120.200 0.068 0.000 2.452 122 E HA 0.058 4.408 4.350 0.000 0.000 0.261 122 E C 0.484 177.133 176.600 0.081 0.000 0.987 122 E CA 1.199 57.648 56.400 0.082 0.000 0.926 122 E CB -0.015 29.727 29.700 0.071 0.000 0.934 122 E HN 0.850 nan 8.360 nan 0.000 0.452 123 G N 4.059 112.919 108.800 0.099 0.000 2.213 123 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 123 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 123 G C 0.023 174.991 174.900 0.113 0.000 0.991 123 G CA 0.123 45.287 45.100 0.107 0.000 0.629 123 G HN 0.667 nan 8.290 nan 0.000 0.517 124 D N 1.087 121.541 120.400 0.089 0.000 2.402 124 D HA 0.422 5.062 4.640 0.000 0.000 0.235 124 D C 1.745 178.053 176.300 0.013 0.000 1.226 124 D CA -0.308 53.731 54.000 0.065 0.000 0.918 124 D CB 0.102 40.932 40.800 0.050 0.000 1.043 124 D HN 0.292 nan 8.370 nan 0.000 0.506 125 L N 2.693 123.925 121.223 0.015 0.000 2.599 125 L HA 0.218 4.558 4.340 0.000 0.000 0.230 125 L C 1.558 178.307 176.870 -0.203 0.000 1.141 125 L CA 0.244 55.076 54.840 -0.014 0.000 0.877 125 L CB -0.609 41.482 42.059 0.053 0.000 1.009 125 L HN 0.581 nan 8.230 nan 0.000 0.447 126 G N 0.846 109.457 108.800 -0.315 0.000 2.681 126 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 126 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 126 G C -2.544 171.715 174.900 -1.068 0.000 1.353 126 G CA -0.495 44.193 45.100 -0.688 0.000 0.872 126 G HN 0.021 nan 8.290 nan 0.000 0.557 127 P HA 0.324 nan 4.420 nan 0.000 0.225 127 P C 1.100 178.076 177.300 -0.540 0.000 1.768 127 P CA 0.476 62.864 63.100 -1.187 0.000 0.943 127 P CB -0.428 30.581 31.700 -1.151 0.000 1.936 128 V N -1.504 118.131 119.914 -0.464 0.000 3.906 128 V HA 0.063 4.183 4.120 0.000 0.000 0.265 128 V C 1.599 177.452 176.094 -0.402 0.000 0.910 128 V CA -0.053 62.000 62.300 -0.412 0.000 0.858 128 V CB -1.194 30.392 31.823 -0.395 0.000 1.199 128 V HN 0.059 nan 8.190 nan 0.000 0.390 129 Y N 1.282 121.296 120.300 -0.476 0.000 2.081 129 Y HA -0.084 4.466 4.550 0.000 0.000 0.280 129 Y C 2.792 178.146 175.900 -0.910 0.000 1.163 129 Y CA 2.441 60.031 58.100 -0.851 0.000 1.135 129 Y CB -1.145 36.286 38.460 -1.715 0.000 0.970 129 Y HN 0.758 nan 8.280 nan 0.000 0.498 130 G N -1.032 107.421 108.800 -0.578 0.000 2.442 130 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 130 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 130 G C 1.534 176.355 174.900 -0.131 0.000 1.141 130 G CA 0.936 45.800 45.100 -0.393 0.000 0.763 130 G HN 0.455 nan 8.290 nan 0.000 0.554 131 F N 0.853 120.670 119.950 -0.222 0.000 2.187 131 F HA 0.032 4.559 4.527 0.000 0.000 0.295 131 F C 2.899 178.677 175.800 -0.037 0.000 1.091 131 F CA 1.246 59.189 58.000 -0.095 0.000 1.308 131 F CB 0.095 38.978 39.000 -0.195 0.000 1.030 131 F HN 0.035 nan 8.300 nan 0.000 0.487 132 Q N -0.217 119.662 119.800 0.133 0.000 2.084 132 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 132 Q C 2.027 178.233 176.000 0.344 0.000 0.978 132 Q CA 1.700 57.642 55.803 0.231 0.000 0.844 132 Q CB -1.121 27.791 28.738 0.290 0.000 0.898 132 Q HN 0.525 nan 8.270 nan 0.000 0.426 133 W N 0.930 122.240 121.300 0.018 0.000 2.402 133 W HA -0.059 4.601 4.660 -0.000 0.000 0.286 133 W C 2.049 178.506 176.519 -0.104 0.000 1.221 133 W CA 0.616 57.961 57.345 -0.000 0.000 1.257 133 W CB -0.189 29.268 29.460 -0.005 0.000 1.120 133 W HN 0.137 nan 8.180 nan 0.000 0.551 134 R N -1.907 118.580 120.500 -0.021 0.000 2.225 134 R HA 0.081 4.421 4.340 0.000 0.000 0.194 134 R C 0.434 176.303 176.300 -0.718 0.000 0.957 134 R CA 0.844 56.708 56.100 -0.394 0.000 1.042 134 R CB -0.337 29.634 30.300 -0.549 0.000 1.004 134 R HN 0.250 nan 8.270 nan 0.000 0.509 135 H N -1.341 117.542 119.070 -0.312 0.000 2.904 135 H HA 0.132 4.688 4.556 0.000 0.000 0.242 135 H C -0.595 174.417 175.328 -0.526 0.000 1.193 135 H CA -0.950 54.760 56.048 -0.563 0.000 0.946 135 H CB -0.364 28.737 29.762 -1.102 0.000 2.135 135 H HN -0.063 nan 8.280 nan 0.000 0.652 136 F N 2.369 122.184 119.950 -0.225 0.000 2.579 136 F HA 0.181 4.708 4.527 0.000 0.000 0.397 136 F C 1.549 177.343 175.800 -0.011 0.000 1.027 136 F CA 2.298 60.260 58.000 -0.064 0.000 1.217 136 F CB 0.434 39.439 39.000 0.009 0.000 0.986 136 F HN 0.548 nan 8.300 nan 0.000 0.551 137 G N 3.246 111.820 108.800 -0.377 0.000 2.241 137 G HA2 -0.178 3.782 3.960 0.000 0.000 0.244 137 G HA3 -0.178 3.782 3.960 0.000 0.000 0.244 137 G C 0.327 175.237 174.900 0.018 0.000 0.998 137 G CA 0.003 45.023 45.100 -0.134 0.000 0.621 137 G HN 1.407 nan 8.290 nan 0.000 0.519 138 A N 0.481 123.339 122.820 0.062 0.000 2.445 138 A HA 0.540 4.860 4.320 0.000 0.000 0.242 138 A C 0.575 178.317 177.584 0.262 0.000 1.075 138 A CA 0.777 52.905 52.037 0.152 0.000 0.777 138 A CB 0.250 19.313 19.000 0.105 0.000 1.013 138 A HN 0.742 nan 8.150 nan 0.000 0.493 139 E N 1.041 121.354 120.200 0.188 0.000 2.415 139 E HA 0.059 4.409 4.350 0.000 0.000 0.260 139 E C -1.065 175.631 176.600 0.160 0.000 1.016 139 E CA 0.005 56.488 56.400 0.138 0.000 0.924 139 E CB 0.167 29.925 29.700 0.098 0.000 0.961 139 E HN 0.546 nan 8.360 nan 0.000 0.459 140 Y N 5.071 125.268 120.300 -0.172 0.000 2.346 140 Y HA 0.074 4.624 4.550 0.000 0.000 0.330 140 Y C 0.427 176.284 175.900 -0.073 0.000 1.178 140 Y CA 0.654 58.528 58.100 -0.377 0.000 1.331 140 Y CB 0.905 38.929 38.460 -0.728 0.000 1.253 140 Y HN 0.547 nan 8.280 nan 0.000 0.529 141 K N 1.935 122.039 120.400 -0.494 0.000 2.550 141 K HA 0.219 4.539 4.320 0.000 0.000 0.225 141 K C -0.896 175.426 176.600 -0.463 0.000 1.361 141 K CA 0.293 56.406 56.287 -0.289 0.000 0.801 141 K CB 0.383 32.790 32.500 -0.155 0.000 1.698 141 K HN 0.703 nan 8.250 nan 0.000 0.411 142 D N -0.897 119.188 120.400 -0.525 0.000 2.664 142 D HA 0.079 4.719 4.640 0.000 0.000 0.292 142 D C 0.673 176.797 176.300 -0.293 0.000 1.214 142 D CA -0.755 52.986 54.000 -0.431 0.000 0.932 142 D CB 0.442 41.136 40.800 -0.176 0.000 1.420 142 D HN 0.108 nan 8.370 nan 0.000 0.471 143 M N -1.292 118.289 119.600 -0.032 0.000 2.358 143 M HA 0.039 4.519 4.480 0.000 0.000 0.264 143 M C -0.208 176.124 176.300 0.053 0.000 1.064 143 M CA 1.432 56.800 55.300 0.113 0.000 1.093 143 M CB -0.231 32.446 32.600 0.128 0.000 1.401 143 M HN 0.176 nan 8.290 nan 0.000 0.440 144 D N 1.163 121.538 120.400 -0.041 0.000 2.350 144 D HA 0.141 4.781 4.640 0.000 0.000 0.213 144 D C 0.074 176.264 176.300 -0.184 0.000 1.031 144 D CA 0.215 54.171 54.000 -0.072 0.000 0.861 144 D CB 0.262 41.029 40.800 -0.056 0.000 0.926 144 D HN 0.353 nan 8.370 nan 0.000 0.520 145 S N 1.114 116.607 115.700 -0.346 0.000 2.562 145 S HA 0.043 4.513 4.470 0.000 0.000 0.281 145 S C 0.070 174.196 174.600 -0.790 0.000 1.333 145 S CA -0.522 57.305 58.200 -0.620 0.000 1.052 145 S CB 1.392 64.056 63.200 -0.894 0.000 0.884 145 S HN 0.103 nan 8.310 nan 0.000 0.506 146 D N 0.312 120.379 120.400 -0.555 0.000 2.343 146 D HA 0.156 4.796 4.640 0.000 0.000 0.255 146 D C -0.579 175.417 176.300 -0.507 0.000 1.187 146 D CA -0.010 53.751 54.000 -0.400 0.000 0.875 146 D CB 0.243 40.923 40.800 -0.201 0.000 1.136 146 D HN 0.513 nan 8.370 nan 0.000 0.469 147 Y N 1.158 121.354 120.300 -0.172 0.000 2.500 147 Y HA 0.144 4.694 4.550 0.000 0.000 0.246 147 Y C 0.986 176.694 175.900 -0.321 0.000 1.146 147 Y CA -0.433 57.448 58.100 -0.365 0.000 1.230 147 Y CB -0.246 37.761 38.460 -0.755 0.000 1.214 147 Y HN 0.337 nan 8.280 nan 0.000 0.526 148 S N 0.593 116.303 115.700 0.016 0.000 2.546 148 S HA 0.340 4.810 4.470 0.000 0.000 0.290 148 S C 1.394 176.048 174.600 0.089 0.000 1.262 148 S CA 0.481 58.749 58.200 0.115 0.000 1.083 148 S CB 0.367 63.614 63.200 0.078 0.000 0.859 148 S HN 0.923 nan 8.310 nan 0.000 0.495 149 G N 2.526 111.405 108.800 0.131 0.000 2.136 149 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 149 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 149 G C -0.284 174.675 174.900 0.098 0.000 0.989 149 G CA 0.177 45.334 45.100 0.095 0.000 0.682 149 G HN 0.891 nan 8.290 nan 0.000 0.522 150 Q N -0.727 119.154 119.800 0.135 0.000 2.375 150 Q HA 0.603 4.943 4.340 0.000 0.000 0.271 150 Q C 0.542 176.641 176.000 0.164 0.000 1.074 150 Q CA -0.319 55.555 55.803 0.118 0.000 0.808 150 Q CB 2.362 31.157 28.738 0.094 0.000 1.327 150 Q HN 1.650 nan 8.270 nan 0.000 0.441 151 G N 0.032 108.899 108.800 0.112 0.000 2.782 151 G HA2 -0.205 3.755 3.960 0.000 0.000 0.228 151 G HA3 -0.205 3.755 3.960 0.000 0.000 0.228 151 G C -0.800 174.161 174.900 0.103 0.000 1.372 151 G CA -0.787 44.371 45.100 0.097 0.000 0.862 151 G HN 0.470 nan 8.290 nan 0.000 0.547 152 V N 1.069 121.055 119.914 0.120 0.000 2.406 152 V HA 0.358 4.478 4.120 0.000 0.000 0.272 152 V C 0.414 176.523 176.094 0.024 0.000 1.043 152 V CA 0.096 62.446 62.300 0.083 0.000 0.915 152 V CB 1.604 33.483 31.823 0.094 0.000 0.988 152 V HN 0.740 nan 8.190 nan 0.000 0.466 153 D N 4.266 124.659 120.400 -0.012 0.000 2.508 153 D HA 0.110 4.750 4.640 0.000 0.000 0.224 153 D C 1.301 177.584 176.300 -0.029 0.000 1.171 153 D CA 0.162 54.130 54.000 -0.053 0.000 1.006 153 D CB 0.720 41.489 40.800 -0.052 0.000 1.073 153 D HN 0.613 nan 8.370 nan 0.000 0.513 154 Q N 1.144 120.935 119.800 -0.016 0.000 2.135 154 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 154 Q C 1.761 177.721 176.000 -0.066 0.000 0.981 154 Q CA 0.950 56.730 55.803 -0.038 0.000 0.856 154 Q CB 0.185 28.904 28.738 -0.032 0.000 0.902 154 Q HN 0.425 nan 8.270 nan 0.000 0.425 155 L N 0.610 121.797 121.223 -0.060 0.000 2.027 155 L HA -0.191 4.149 4.340 0.000 0.000 0.206 155 L C 2.339 179.161 176.870 -0.080 0.000 1.074 155 L CA 1.883 56.665 54.840 -0.097 0.000 0.745 155 L CB -0.509 41.537 42.059 -0.022 0.000 0.898 155 L HN 0.069 nan 8.230 nan 0.000 0.433 156 Q N 0.109 119.883 119.800 -0.042 0.000 2.079 156 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 156 Q C 2.145 178.116 176.000 -0.048 0.000 0.974 156 Q CA 1.887 57.669 55.803 -0.036 0.000 0.840 156 Q CB -0.165 28.564 28.738 -0.016 0.000 0.898 156 Q HN 0.499 nan 8.270 nan 0.000 0.430 157 K N -0.344 120.030 120.400 -0.044 0.000 2.052 157 K HA -0.223 4.097 4.320 0.000 0.000 0.215 157 K C 2.027 178.592 176.600 -0.057 0.000 1.053 157 K CA 2.096 58.357 56.287 -0.043 0.000 0.934 157 K CB -0.966 31.513 32.500 -0.034 0.000 0.717 157 K HN 0.359 nan 8.250 nan 0.000 0.450 158 V N 0.258 120.122 119.914 -0.083 0.000 2.407 158 V HA -0.230 3.890 4.120 0.000 0.000 0.248 158 V C 1.982 177.985 176.094 -0.152 0.000 1.055 158 V CA 1.568 63.800 62.300 -0.114 0.000 1.049 158 V CB -0.511 31.218 31.823 -0.157 0.000 0.662 158 V HN 0.256 nan 8.190 nan 0.000 0.455 159 I N 0.629 121.108 120.570 -0.153 0.000 2.142 159 I HA -0.172 3.998 4.170 0.000 0.000 0.240 159 I C 2.555 178.625 176.117 -0.078 0.000 1.078 159 I CA 2.089 63.313 61.300 -0.125 0.000 1.343 159 I CB -0.707 37.241 38.000 -0.087 0.000 1.046 159 I HN 0.293 nan 8.210 nan 0.000 0.405 160 D N 0.583 120.948 120.400 -0.058 0.000 2.116 160 D HA -0.165 4.475 4.640 0.000 0.000 0.193 160 D C 2.218 178.494 176.300 -0.040 0.000 0.998 160 D CA 1.824 55.800 54.000 -0.041 0.000 0.836 160 D CB -0.526 40.255 40.800 -0.030 0.000 0.951 160 D HN 0.293 nan 8.370 nan 0.000 0.449 161 T N 1.070 115.599 114.554 -0.043 0.000 2.746 161 T HA -0.071 4.279 4.350 0.000 0.000 0.267 161 T C 2.263 176.941 174.700 -0.037 0.000 1.039 161 T CA 0.547 62.628 62.100 -0.033 0.000 1.142 161 T CB -0.242 68.613 68.868 -0.022 0.000 0.866 161 T HN 0.157 nan 8.240 nan 0.000 0.444 162 I N 0.788 121.326 120.570 -0.053 0.000 2.208 162 I HA -0.227 3.943 4.170 0.000 0.000 0.245 162 I C 2.522 178.611 176.117 -0.047 0.000 1.097 162 I CA 1.465 62.733 61.300 -0.053 0.000 1.363 162 I CB -0.280 37.671 38.000 -0.082 0.000 1.051 162 I HN 0.218 nan 8.210 nan 0.000 0.413 163 K N 0.058 120.430 120.400 -0.046 0.000 2.025 163 K HA -0.127 4.193 4.320 0.000 0.000 0.207 163 K C 2.148 178.728 176.600 -0.034 0.000 1.049 163 K CA 2.050 58.313 56.287 -0.039 0.000 0.933 163 K CB -0.275 32.203 32.500 -0.037 0.000 0.714 163 K HN 0.486 nan 8.250 nan 0.000 0.438 164 T N -1.874 112.661 114.554 -0.032 0.000 3.010 164 T HA -0.002 4.349 4.350 0.000 0.000 0.252 164 T C 0.893 175.577 174.700 -0.027 0.000 1.047 164 T CA 0.513 62.597 62.100 -0.026 0.000 1.140 164 T CB 0.052 68.907 68.868 -0.022 0.000 0.885 164 T HN -0.061 nan 8.240 nan 0.000 0.464 165 N N 2.018 120.701 118.700 -0.028 0.000 2.752 165 N HA 0.339 5.079 4.740 0.000 0.000 0.260 165 N C -2.336 173.152 175.510 -0.036 0.000 1.562 165 N CA -2.175 50.858 53.050 -0.029 0.000 0.788 165 N CB 1.571 40.045 38.487 -0.022 0.000 1.192 165 N HN 0.038 nan 8.380 nan 0.000 0.503 166 P HA -0.021 nan 4.420 nan 0.000 0.226 166 P C 0.117 177.361 177.300 -0.093 0.000 1.153 166 P CA 0.837 63.900 63.100 -0.062 0.000 0.777 166 P CB 0.552 32.212 31.700 -0.067 0.000 0.794 167 D N -0.299 120.052 120.400 -0.082 0.000 2.348 167 D HA -0.057 4.583 4.640 0.000 0.000 0.216 167 D C 0.734 176.997 176.300 -0.062 0.000 0.970 167 D CA 0.608 54.551 54.000 -0.095 0.000 0.889 167 D CB -0.564 40.197 40.800 -0.065 0.000 0.912 167 D HN 0.263 nan 8.370 nan 0.000 0.524 168 D N 0.870 121.249 120.400 -0.035 0.000 2.493 168 D HA -0.038 4.602 4.640 0.000 0.000 0.240 168 D C 0.531 176.842 176.300 0.019 0.000 1.142 168 D CA 0.162 54.158 54.000 -0.006 0.000 0.872 168 D CB 0.701 41.501 40.800 -0.000 0.000 1.173 168 D HN 0.029 nan 8.370 nan 0.000 0.467 169 R N 2.772 123.291 120.500 0.031 0.000 2.466 169 R HA 0.124 4.464 4.340 0.000 0.000 0.279 169 R C 0.418 176.749 176.300 0.052 0.000 0.976 169 R CA -0.068 56.068 56.100 0.060 0.000 1.081 169 R CB 0.519 30.853 30.300 0.056 0.000 1.215 169 R HN 0.171 nan 8.270 nan 0.000 0.546 170 R N 0.205 120.730 120.500 0.042 0.000 2.629 170 R HA 0.272 4.612 4.340 0.000 0.000 0.386 170 R C -0.217 176.110 176.300 0.044 0.000 1.071 170 R CA -0.051 56.068 56.100 0.031 0.000 1.104 170 R CB 0.556 30.864 30.300 0.014 0.000 1.370 170 R HN 0.059 nan 8.270 nan 0.000 0.574 171 I N 2.002 122.620 120.570 0.080 0.000 2.270 171 I HA 0.160 4.330 4.170 0.000 0.000 0.300 171 I C -0.198 176.018 176.117 0.164 0.000 1.186 171 I CA 0.426 61.799 61.300 0.121 0.000 1.431 171 I CB -0.211 37.891 38.000 0.170 0.000 1.485 171 I HN 0.040 nan 8.210 nan 0.000 0.650 172 I N 5.144 125.770 120.570 0.093 0.000 2.530 172 I HA 0.432 4.602 4.170 0.000 0.000 0.297 172 I C -0.290 175.857 176.117 0.050 0.000 1.011 172 I CA -0.708 60.635 61.300 0.071 0.000 1.107 172 I CB 2.399 40.413 38.000 0.023 0.000 1.285 172 I HN 0.461 nan 8.210 nan 0.000 0.436 173 M N 6.534 126.166 119.600 0.053 0.000 2.181 173 M HA 0.413 4.893 4.480 0.000 0.000 0.323 173 M C -1.565 174.763 176.300 0.047 0.000 1.004 173 M CA -0.236 55.053 55.300 -0.018 0.000 0.941 173 M CB 1.384 33.900 32.600 -0.139 0.000 1.579 173 M HN 0.691 nan 8.290 nan 0.000 0.427 174 C N 4.319 123.668 119.300 0.082 0.000 2.298 174 C HA 0.805 5.265 4.460 0.000 0.000 0.323 174 C C 1.119 176.341 174.990 0.388 0.000 1.284 174 C CA -0.089 59.051 59.018 0.203 0.000 1.577 174 C CB 0.454 28.250 27.740 0.094 0.000 2.249 174 C HN 1.017 nan 8.230 nan 0.000 0.497 175 A N 5.032 128.158 122.820 0.510 0.000 2.220 175 A HA 0.187 4.507 4.320 0.000 0.000 0.211 175 A C 0.810 178.609 177.584 0.359 0.000 1.176 175 A CA -0.165 52.174 52.037 0.503 0.000 0.834 175 A CB -0.062 19.320 19.000 0.635 0.000 0.868 175 A HN 0.900 nan 8.150 nan 0.000 0.488 176 W N 2.266 123.722 121.300 0.260 0.000 2.507 176 W HA 0.288 4.948 4.660 0.000 0.000 0.334 176 W C -0.847 175.816 176.519 0.239 0.000 1.165 176 W CA -0.344 57.120 57.345 0.199 0.000 1.460 176 W CB 0.298 29.867 29.460 0.181 0.000 1.404 176 W HN 0.193 nan 8.180 nan 0.000 0.435 177 N N 7.704 126.300 118.700 -0.175 0.000 2.626 177 N HA 0.219 4.959 4.740 0.000 0.000 0.242 177 N C -1.795 173.545 175.510 -0.283 0.000 1.005 177 N CA -2.090 50.911 53.050 -0.082 0.000 0.905 177 N CB 1.487 39.868 38.487 -0.178 0.000 1.128 177 N HN 0.085 nan 8.380 nan 0.000 0.512 178 P HA -0.187 nan 4.420 nan 0.000 0.217 178 P C 1.144 178.387 177.300 -0.095 0.000 1.148 178 P CA 1.304 64.350 63.100 -0.090 0.000 0.828 178 P CB 0.474 32.245 31.700 0.118 0.000 0.783 179 K N -0.506 119.847 120.400 -0.078 0.000 2.167 179 K HA -0.103 4.217 4.320 0.000 0.000 0.203 179 K C 1.019 177.547 176.600 -0.119 0.000 1.052 179 K CA 1.346 57.589 56.287 -0.073 0.000 0.956 179 K CB -0.242 32.226 32.500 -0.054 0.000 0.735 179 K HN -0.058 nan 8.250 nan 0.000 0.451 180 D N 0.655 120.943 120.400 -0.186 0.000 2.348 180 D HA -0.034 4.606 4.640 0.000 0.000 0.211 180 D C 1.623 177.785 176.300 -0.229 0.000 0.998 180 D CA 0.107 53.975 54.000 -0.218 0.000 0.873 180 D CB 0.191 40.825 40.800 -0.277 0.000 0.925 180 D HN 0.077 nan 8.370 nan 0.000 0.524 181 L N 1.308 122.380 121.223 -0.252 0.000 1.997 181 L HA -0.157 4.183 4.340 0.000 0.000 0.216 181 L C -0.682 176.112 176.870 -0.127 0.000 1.074 181 L CA 2.101 56.786 54.840 -0.259 0.000 0.763 181 L CB -1.435 40.430 42.059 -0.323 0.000 0.890 181 L HN 0.043 nan 8.230 nan 0.000 0.434 182 P HA -0.189 nan 4.420 nan 0.000 0.217 182 P C 1.771 179.123 177.300 0.087 0.000 1.148 182 P CA 1.469 64.571 63.100 0.004 0.000 0.834 182 P CB -0.028 31.672 31.700 -0.001 0.000 0.783 183 L N -3.302 117.926 121.223 0.008 0.000 2.446 183 L HA 0.111 4.451 4.340 0.000 0.000 0.219 183 L C 1.241 178.013 176.870 -0.163 0.000 1.116 183 L CA -0.036 54.794 54.840 -0.016 0.000 0.844 183 L CB -0.566 41.406 42.059 -0.146 0.000 0.970 183 L HN 0.003 nan 8.230 nan 0.000 0.457 184 M N -0.089 119.433 119.600 -0.129 0.000 2.228 184 M HA 0.120 4.601 4.480 0.000 0.000 0.351 184 M C 1.510 177.858 176.300 0.080 0.000 1.233 184 M CA -0.030 55.195 55.300 -0.126 0.000 1.129 184 M CB 1.195 33.708 32.600 -0.145 0.000 1.604 184 M HN 0.066 nan 8.290 nan 0.000 0.457 185 A N 3.468 126.350 122.820 0.103 0.000 1.972 185 A HA 0.042 4.362 4.320 0.000 0.000 0.219 185 A C 0.502 178.333 177.584 0.413 0.000 1.169 185 A CA 1.379 53.632 52.037 0.359 0.000 0.635 185 A CB 0.089 19.289 19.000 0.333 0.000 0.810 185 A HN 0.577 nan 8.150 nan 0.000 0.446 186 L N -0.648 120.740 121.223 0.275 0.000 2.526 186 L HA 0.436 4.776 4.340 0.000 0.000 0.263 186 L C -2.693 174.258 176.870 0.136 0.000 0.943 186 L CA -2.080 52.895 54.840 0.225 0.000 0.859 186 L CB 2.219 44.400 42.059 0.203 0.000 1.313 186 L HN -0.050 nan 8.230 nan 0.000 0.406 187 P HA 0.312 nan 4.420 nan 0.000 0.271 187 P C -2.736 174.644 177.300 0.134 0.000 1.216 187 P CA -1.091 62.026 63.100 0.028 0.000 0.776 187 P CB -0.105 31.654 31.700 0.099 0.000 0.881 188 P HA 0.151 nan 4.420 nan 0.000 0.279 188 P C 0.330 177.860 177.300 0.383 0.000 1.239 188 P CA -0.260 62.950 63.100 0.184 0.000 0.789 188 P CB 0.804 32.465 31.700 -0.065 0.000 0.933 189 C N 0.769 120.217 119.300 0.246 0.000 2.464 189 C HA 0.006 4.466 4.460 0.000 0.000 0.278 189 C C 1.203 176.166 174.990 -0.046 0.000 1.375 189 C CA 0.397 59.419 59.018 0.007 0.000 1.761 189 C CB -1.420 26.188 27.740 -0.219 0.000 1.944 189 C HN 0.548 nan 8.230 nan 0.000 0.509 190 H N 0.435 119.826 119.070 0.536 0.000 2.741 190 H HA 0.391 4.947 4.556 0.000 0.000 0.261 190 H C 0.998 176.648 175.328 0.536 0.000 1.365 190 H CA 0.203 56.505 56.048 0.425 0.000 1.266 190 H CB 0.294 30.275 29.762 0.363 0.000 1.485 190 H HN 0.306 nan 8.280 nan 0.000 0.529 191 A N 3.809 126.934 122.820 0.509 0.000 1.877 191 A HA -0.005 4.315 4.320 0.000 0.000 0.216 191 A C 0.886 178.754 177.584 0.473 0.000 1.186 191 A CA 1.378 53.734 52.037 0.532 0.000 0.620 191 A CB -0.049 19.170 19.000 0.365 0.000 0.822 191 A HN 0.579 nan 8.150 nan 0.000 0.443 192 L N -4.591 116.851 121.223 0.366 0.000 2.540 192 L HA 0.699 5.039 4.340 0.000 0.000 0.256 192 L C -0.720 176.243 176.870 0.155 0.000 1.001 192 L CA -1.116 53.877 54.840 0.255 0.000 0.843 192 L CB 1.420 43.578 42.059 0.166 0.000 1.436 192 L HN 0.443 nan 8.230 nan 0.000 0.410 193 C N -0.019 119.325 119.300 0.074 0.000 2.802 193 C HA 0.893 5.353 4.460 0.000 0.000 0.307 193 C C -0.568 174.335 174.990 -0.145 0.000 1.222 193 C CA -0.420 58.557 59.018 -0.069 0.000 1.580 193 C CB 1.453 29.126 27.740 -0.111 0.000 2.119 193 C HN 1.162 nan 8.230 nan 0.000 0.479 194 Q N 0.906 120.561 119.800 -0.243 0.000 2.365 194 Q HA 0.725 5.065 4.340 0.000 0.000 0.269 194 Q C -1.767 174.013 176.000 -0.367 0.000 1.061 194 Q CA -0.395 55.301 55.803 -0.178 0.000 0.816 194 Q CB 1.567 30.274 28.738 -0.053 0.000 1.325 194 Q HN 0.749 nan 8.270 nan 0.000 0.446 195 F N 1.901 121.904 119.950 0.088 0.000 2.497 195 F HA 0.594 5.121 4.527 0.000 0.000 0.331 195 F C -0.704 175.202 175.800 0.176 0.000 1.060 195 F CA -0.581 57.490 58.000 0.117 0.000 0.989 195 F CB 1.362 40.403 39.000 0.068 0.000 1.245 195 F HN 0.524 nan 8.300 nan 0.000 0.486 196 Y N 0.336 120.762 120.300 0.210 0.000 2.480 196 Y HA 0.642 5.192 4.550 0.000 0.000 0.329 196 Y C -2.121 173.838 175.900 0.097 0.000 1.127 196 Y CA -1.087 57.079 58.100 0.110 0.000 1.037 196 Y CB 1.447 39.944 38.460 0.061 0.000 1.320 196 Y HN 0.362 nan 8.280 nan 0.000 0.446 197 V N 6.577 126.289 119.914 -0.337 0.000 2.638 197 V HA 0.822 4.942 4.120 0.000 0.000 0.306 197 V C -1.224 174.599 176.094 -0.452 0.000 1.052 197 V CA -0.829 61.320 62.300 -0.251 0.000 0.885 197 V CB 1.434 33.186 31.823 -0.117 0.000 0.999 197 V HN 0.672 nan 8.190 nan 0.000 0.424 198 V N 4.062 123.847 119.914 -0.216 0.000 3.048 198 V HA 0.544 4.664 4.120 0.000 0.000 0.303 198 V C 0.085 176.166 176.094 -0.021 0.000 1.214 198 V CA -0.427 61.796 62.300 -0.129 0.000 0.984 198 V CB 2.252 34.039 31.823 -0.061 0.000 1.054 198 V HN 0.971 nan 8.190 nan 0.000 0.430 199 N N 3.414 122.104 118.700 -0.018 0.000 2.714 199 N HA -0.175 4.565 4.740 0.000 0.000 0.250 199 N C 0.844 176.353 175.510 -0.002 0.000 1.117 199 N CA 2.176 55.227 53.050 0.000 0.000 0.719 199 N CB -1.046 37.454 38.487 0.021 0.000 1.081 199 N HN 1.934 nan 8.380 nan 0.000 0.557 200 G N -1.307 107.484 108.800 -0.014 0.000 2.153 200 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 200 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 200 G C -0.288 174.611 174.900 -0.003 0.000 0.994 200 G CA 0.665 45.757 45.100 -0.013 0.000 0.698 200 G HN 0.569 nan 8.290 nan 0.000 0.521 201 E N -0.926 119.281 120.200 0.012 0.000 2.222 201 E HA 0.582 4.932 4.350 0.000 0.000 0.267 201 E C -0.760 175.879 176.600 0.066 0.000 0.884 201 E CA -1.068 55.352 56.400 0.035 0.000 0.764 201 E CB 2.131 31.863 29.700 0.053 0.000 1.169 201 E HN 0.135 nan 8.360 nan 0.000 0.413 202 L N 2.195 123.462 121.223 0.074 0.000 2.275 202 L HA 0.396 4.736 4.340 0.000 0.000 0.288 202 L C -0.807 176.180 176.870 0.194 0.000 1.046 202 L CA 0.203 55.124 54.840 0.136 0.000 0.805 202 L CB 1.304 43.429 42.059 0.110 0.000 1.193 202 L HN 0.371 nan 8.230 nan 0.000 0.426 203 S N 3.275 119.142 115.700 0.279 0.000 2.664 203 S HA 0.722 5.192 4.470 0.000 0.000 0.304 203 S C -1.260 173.495 174.600 0.258 0.000 1.099 203 S CA -0.606 57.743 58.200 0.248 0.000 1.003 203 S CB 1.674 64.989 63.200 0.192 0.000 1.092 203 S HN 0.839 nan 8.310 nan 0.000 0.525 204 C N 1.812 121.213 119.300 0.169 0.000 2.686 204 C HA 0.657 5.117 4.460 0.000 0.000 0.318 204 C C -1.124 173.885 174.990 0.032 0.000 1.160 204 C CA -0.355 58.640 59.018 -0.039 0.000 1.396 204 C CB 0.898 28.629 27.740 -0.015 0.000 1.924 204 C HN 0.966 nan 8.230 nan 0.000 0.471 205 Q N 3.485 123.215 119.800 -0.116 0.000 2.316 205 Q HA 0.696 5.036 4.340 0.000 0.000 0.264 205 Q C -1.489 174.474 176.000 -0.063 0.000 0.987 205 Q CA -0.670 55.063 55.803 -0.117 0.000 0.852 205 Q CB 1.744 30.403 28.738 -0.132 0.000 1.287 205 Q HN 0.802 nan 8.270 nan 0.000 0.448 206 L N 4.427 125.637 121.223 -0.021 0.000 2.307 206 L HA 0.386 4.726 4.340 0.000 0.000 0.284 206 L C -1.823 175.065 176.870 0.029 0.000 1.023 206 L CA -0.421 54.415 54.840 -0.006 0.000 0.810 206 L CB 1.142 43.230 42.059 0.047 0.000 1.231 206 L HN 0.671 nan 8.230 nan 0.000 0.423 207 Y N 4.470 124.751 120.300 -0.031 0.000 2.504 207 Y HA 0.394 4.944 4.550 0.000 0.000 0.339 207 Y C -0.203 175.736 175.900 0.064 0.000 0.974 207 Y CA -0.118 57.972 58.100 -0.017 0.000 1.232 207 Y CB 0.647 39.087 38.460 -0.033 0.000 1.108 207 Y HN 0.732 nan 8.280 nan 0.000 0.509 208 Q N 6.386 125.928 119.800 -0.430 0.000 2.398 208 Q HA 0.241 4.581 4.340 0.000 0.000 0.251 208 Q C 0.807 176.532 176.000 -0.459 0.000 0.999 208 Q CA -0.673 55.028 55.803 -0.170 0.000 0.874 208 Q CB 0.736 29.558 28.738 0.140 0.000 1.215 208 Q HN 0.939 nan 8.270 nan 0.000 0.470 209 R N 1.364 121.715 120.500 -0.249 0.000 2.237 209 R HA 0.077 4.417 4.340 0.000 0.000 0.219 209 R C 0.188 176.478 176.300 -0.015 0.000 1.080 209 R CA 0.604 56.624 56.100 -0.133 0.000 0.995 209 R CB 0.305 30.614 30.300 0.016 0.000 0.875 209 R HN 0.283 nan 8.270 nan 0.000 0.462 210 S N -0.639 115.065 115.700 0.008 0.000 2.592 210 S HA 0.574 5.044 4.470 0.000 0.000 0.275 210 S C -1.232 173.409 174.600 0.069 0.000 1.169 210 S CA -0.473 57.800 58.200 0.121 0.000 0.958 210 S CB 1.809 65.131 63.200 0.203 0.000 1.095 210 S HN 0.420 nan 8.310 nan 0.000 0.471 211 G N 2.443 111.196 108.800 -0.078 0.000 2.737 211 G HA2 0.430 4.390 3.960 0.000 0.000 0.290 211 G HA3 0.430 4.390 3.960 0.000 0.000 0.290 211 G C -1.422 173.109 174.900 -0.615 0.000 1.482 211 G CA -0.534 44.466 45.100 -0.168 0.000 1.017 211 G HN 0.603 nan 8.290 nan 0.000 0.529 212 D N 3.710 123.969 120.400 -0.234 0.000 2.344 212 D HA 0.079 4.719 4.640 0.000 0.000 0.253 212 D C 1.642 177.994 176.300 0.088 0.000 1.255 212 D CA -0.546 53.420 54.000 -0.055 0.000 0.894 212 D CB 0.805 41.829 40.800 0.373 0.000 1.067 212 D HN 0.126 nan 8.370 nan 0.000 0.492 213 M N 2.853 122.484 119.600 0.051 0.000 2.159 213 M HA -0.029 4.451 4.480 0.000 0.000 0.263 213 M C 1.931 178.418 176.300 0.312 0.000 1.063 213 M CA 1.063 56.474 55.300 0.184 0.000 1.110 213 M CB -1.097 31.549 32.600 0.075 0.000 1.374 213 M HN 0.496 nan 8.290 nan 0.000 0.411 214 G N -0.340 108.633 108.800 0.288 0.000 2.395 214 G HA2 -0.020 3.940 3.960 0.000 0.000 0.214 214 G HA3 -0.020 3.940 3.960 0.000 0.000 0.214 214 G C 1.418 176.405 174.900 0.145 0.000 1.177 214 G CA 0.286 45.515 45.100 0.215 0.000 0.794 214 G HN 0.277 nan 8.290 nan 0.000 0.532 215 L N 0.444 121.771 121.223 0.173 0.000 2.388 215 L HA 0.342 4.682 4.340 0.000 0.000 0.209 215 L C 2.761 179.721 176.870 0.150 0.000 1.061 215 L CA 1.268 56.184 54.840 0.127 0.000 0.834 215 L CB -0.963 41.167 42.059 0.118 0.000 1.029 215 L HN 0.252 nan 8.230 nan 0.000 0.473 216 G N -1.067 107.844 108.800 0.186 0.000 2.471 216 G HA2 -0.031 3.929 3.960 0.000 0.000 0.211 216 G HA3 -0.031 3.929 3.960 0.000 0.000 0.211 216 G C 1.597 176.641 174.900 0.240 0.000 1.194 216 G CA 0.697 45.907 45.100 0.182 0.000 0.816 216 G HN 0.098 nan 8.290 nan 0.000 0.545 217 V N 2.257 122.317 119.914 0.243 0.000 2.332 217 V HA -0.122 3.998 4.120 0.000 0.000 0.248 217 V C 0.269 176.427 176.094 0.107 0.000 1.055 217 V CA 2.344 64.793 62.300 0.248 0.000 1.038 217 V CB -0.965 31.079 31.823 0.368 0.000 0.651 217 V HN 0.267 nan 8.190 nan 0.000 0.450 218 P HA -0.200 nan 4.420 nan 0.000 0.216 218 P C 1.706 179.014 177.300 0.013 0.000 1.153 218 P CA 1.555 64.594 63.100 -0.101 0.000 0.858 218 P CB -0.127 31.524 31.700 -0.081 0.000 0.789 219 F N 0.508 120.451 119.950 -0.012 0.000 2.146 219 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 219 F C 1.707 177.495 175.800 -0.020 0.000 1.096 219 F CA 1.635 59.639 58.000 0.007 0.000 1.275 219 F CB -0.883 38.153 39.000 0.060 0.000 1.008 219 F HN -0.116 nan 8.300 nan 0.000 0.480 220 N N 0.344 119.222 118.700 0.298 0.000 2.188 220 N HA -0.146 4.594 4.740 0.000 0.000 0.184 220 N C 1.944 177.426 175.510 -0.047 0.000 1.018 220 N CA 1.457 54.623 53.050 0.193 0.000 0.858 220 N CB -0.156 38.494 38.487 0.273 0.000 0.989 220 N HN 0.277 nan 8.380 nan 0.000 0.426 221 I N 1.357 121.819 120.570 -0.180 0.000 2.127 221 I HA -0.287 3.883 4.170 0.000 0.000 0.241 221 I C 2.550 178.385 176.117 -0.471 0.000 1.075 221 I CA 0.967 62.070 61.300 -0.329 0.000 1.334 221 I CB -0.415 37.325 38.000 -0.433 0.000 1.040 221 I HN 0.166 nan 8.210 nan 0.000 0.405 222 A N 0.210 122.823 122.820 -0.345 0.000 1.892 222 A HA -0.243 4.077 4.320 0.000 0.000 0.218 222 A C 2.484 179.922 177.584 -0.244 0.000 1.188 222 A CA 2.481 54.374 52.037 -0.241 0.000 0.631 222 A CB -0.861 18.044 19.000 -0.159 0.000 0.822 222 A HN 0.430 nan 8.150 nan 0.000 0.447 223 S N -1.438 114.067 115.700 -0.325 0.000 2.356 223 S HA -0.155 4.315 4.470 0.000 0.000 0.223 223 S C 1.838 176.166 174.600 -0.453 0.000 1.032 223 S CA 1.727 59.705 58.200 -0.370 0.000 1.005 223 S CB -0.559 62.498 63.200 -0.238 0.000 0.867 223 S HN 0.676 nan 8.310 nan 0.000 0.449 224 Y N 1.379 121.401 120.300 -0.464 0.000 2.420 224 Y HA 0.197 4.747 4.550 0.000 0.000 0.292 224 Y C 2.527 178.050 175.900 -0.630 0.000 1.119 224 Y CA 0.261 58.035 58.100 -0.543 0.000 1.229 224 Y CB -0.644 37.433 38.460 -0.638 0.000 1.026 224 Y HN 0.248 nan 8.280 nan 0.000 0.554 225 A N 0.061 122.458 122.820 -0.704 0.000 1.877 225 A HA -0.198 4.122 4.320 0.000 0.000 0.216 225 A C 2.152 179.784 177.584 0.080 0.000 1.186 225 A CA 1.738 53.541 52.037 -0.390 0.000 0.620 225 A CB -1.060 17.485 19.000 -0.758 0.000 0.822 225 A HN 0.410 nan 8.150 nan 0.000 0.443 226 L N -0.601 120.695 121.223 0.121 0.000 2.012 226 L HA -0.144 4.196 4.340 0.000 0.000 0.210 226 L C 2.241 179.113 176.870 0.003 0.000 1.073 226 L CA 2.258 57.171 54.840 0.122 0.000 0.748 226 L CB -0.831 41.158 42.059 -0.116 0.000 0.891 226 L HN 0.338 nan 8.230 nan 0.000 0.431 227 L N -0.594 120.568 121.223 -0.102 0.000 2.013 227 L HA -0.240 4.100 4.340 0.000 0.000 0.212 227 L C 2.360 179.284 176.870 0.090 0.000 1.073 227 L CA 2.642 57.449 54.840 -0.055 0.000 0.753 227 L CB -1.275 40.719 42.059 -0.108 0.000 0.890 227 L HN 0.420 nan 8.230 nan 0.000 0.432 228 T N -1.536 113.129 114.554 0.185 0.000 2.746 228 T HA -0.225 4.125 4.350 0.000 0.000 0.267 228 T C 1.709 176.521 174.700 0.187 0.000 1.039 228 T CA 1.881 64.138 62.100 0.261 0.000 1.142 228 T CB -0.540 68.485 68.868 0.262 0.000 0.866 228 T HN 0.337 nan 8.240 nan 0.000 0.444 229 Y N 1.169 121.538 120.300 0.116 0.000 2.128 229 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 229 Y C 2.583 178.554 175.900 0.119 0.000 1.154 229 Y CA 1.278 59.460 58.100 0.136 0.000 1.149 229 Y CB -0.480 38.077 38.460 0.163 0.000 0.976 229 Y HN 0.154 nan 8.280 nan 0.000 0.505 230 M N -0.801 118.895 119.600 0.161 0.000 2.065 230 M HA -0.271 4.209 4.480 0.000 0.000 0.259 230 M C 2.119 178.531 176.300 0.187 0.000 1.069 230 M CA 1.880 57.163 55.300 -0.027 0.000 1.110 230 M CB -0.596 31.800 32.600 -0.341 0.000 1.328 230 M HN 0.229 nan 8.290 nan 0.000 0.405 231 I N -0.051 120.569 120.570 0.084 0.000 2.226 231 I HA -0.247 3.923 4.170 0.000 0.000 0.245 231 I C 2.729 178.877 176.117 0.051 0.000 1.100 231 I CA 1.090 62.404 61.300 0.024 0.000 1.374 231 I CB -0.687 37.203 38.000 -0.185 0.000 1.057 231 I HN 0.277 nan 8.210 nan 0.000 0.413 232 A N 0.327 123.184 122.820 0.062 0.000 1.892 232 A HA -0.317 4.003 4.320 0.000 0.000 0.218 232 A C 2.358 179.997 177.584 0.092 0.000 1.188 232 A CA 2.008 54.071 52.037 0.043 0.000 0.631 232 A CB -1.179 17.812 19.000 -0.016 0.000 0.822 232 A HN 0.523 nan 8.150 nan 0.000 0.447 233 H N -0.190 118.940 119.070 0.100 0.000 2.319 233 H HA -0.127 4.429 4.556 0.000 0.000 0.299 233 H C 1.903 177.299 175.328 0.113 0.000 1.092 233 H CA 2.046 58.183 56.048 0.147 0.000 1.302 233 H CB -0.094 29.848 29.762 0.300 0.000 1.373 233 H HN 0.347 nan 8.280 nan 0.000 0.497 234 I N 1.260 121.979 120.570 0.248 0.000 2.361 234 I HA -0.175 3.995 4.170 0.000 0.000 0.251 234 I C 2.354 178.472 176.117 0.003 0.000 1.133 234 I CA 1.660 63.030 61.300 0.116 0.000 1.413 234 I CB -1.497 36.598 38.000 0.159 0.000 1.073 234 I HN 0.394 nan 8.210 nan 0.000 0.424 235 T N -2.259 112.293 114.554 -0.005 0.000 3.086 235 T HA 0.333 4.683 4.350 0.000 0.000 0.250 235 T C 1.449 176.120 174.700 -0.048 0.000 1.074 235 T CA 0.354 62.433 62.100 -0.034 0.000 0.988 235 T CB -0.007 68.837 68.868 -0.039 0.000 0.988 235 T HN 0.460 nan 8.240 nan 0.000 0.530 236 G N 1.481 110.241 108.800 -0.068 0.000 2.249 236 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 236 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 236 G C -0.121 174.749 174.900 -0.050 0.000 1.036 236 G CA 0.489 45.542 45.100 -0.078 0.000 0.824 236 G HN 0.651 nan 8.290 nan 0.000 0.504 237 L N -1.080 120.121 121.223 -0.036 0.000 2.331 237 L HA 0.634 4.974 4.340 0.000 0.000 0.268 237 L C 0.242 177.095 176.870 -0.027 0.000 1.015 237 L CA -1.319 53.505 54.840 -0.026 0.000 0.807 237 L CB 1.141 43.190 42.059 -0.017 0.000 1.293 237 L HN -0.036 nan 8.230 nan 0.000 0.451 238 Q N 0.879 120.664 119.800 -0.026 0.000 2.241 238 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 238 Q C -2.378 173.583 176.000 -0.066 0.000 0.917 238 Q CA -2.241 53.535 55.803 -0.045 0.000 0.919 238 Q CB 1.246 29.970 28.738 -0.022 0.000 1.237 238 Q HN 0.196 nan 8.270 nan 0.000 0.434 239 P HA -0.012 nan 4.420 nan 0.000 0.265 239 P C 0.195 177.469 177.300 -0.042 0.000 1.193 239 P CA 0.382 63.381 63.100 -0.169 0.000 0.765 239 P CB 0.752 32.143 31.700 -0.514 0.000 0.823 240 G N 2.683 111.505 108.800 0.036 0.000 2.593 240 G HA2 0.127 4.087 3.960 0.000 0.000 0.212 240 G HA3 0.127 4.087 3.960 0.000 0.000 0.212 240 G C -0.471 174.484 174.900 0.091 0.000 1.934 240 G CA 0.069 45.213 45.100 0.073 0.000 0.861 240 G HN 0.406 nan 8.290 nan 0.000 0.629 241 D N -0.726 119.742 120.400 0.112 0.000 2.433 241 D HA 0.440 5.080 4.640 0.000 0.000 0.236 241 D C -1.636 174.785 176.300 0.202 0.000 1.026 241 D CA -0.388 53.687 54.000 0.124 0.000 0.884 241 D CB 2.680 43.506 40.800 0.044 0.000 1.384 241 D HN 0.075 nan 8.370 nan 0.000 0.477 242 F N 1.728 121.722 119.950 0.074 0.000 2.402 242 F HA 0.371 4.898 4.527 0.000 0.000 0.355 242 F C -1.151 174.718 175.800 0.114 0.000 1.123 242 F CA -0.807 57.243 58.000 0.084 0.000 1.021 242 F CB 0.944 39.992 39.000 0.080 0.000 1.160 242 F HN -0.035 nan 8.300 nan 0.000 0.451 243 V N 6.431 126.025 119.914 -0.534 0.000 2.370 243 V HA 0.181 4.301 4.120 0.000 0.000 0.279 243 V C -0.774 174.839 176.094 -0.801 0.000 1.029 243 V CA -0.595 61.387 62.300 -0.530 0.000 0.870 243 V CB 0.813 32.463 31.823 -0.289 0.000 0.984 243 V HN 0.720 nan 8.190 nan 0.000 0.451 244 H N 3.245 121.871 119.070 -0.738 0.000 2.581 244 H HA 0.523 5.079 4.556 0.000 0.000 0.308 244 H C -0.238 174.935 175.328 -0.258 0.000 1.040 244 H CA -0.171 55.551 56.048 -0.544 0.000 1.231 244 H CB 1.040 30.684 29.762 -0.198 0.000 1.396 244 H HN 0.625 nan 8.280 nan 0.000 0.467 245 T N 6.639 120.988 114.554 -0.341 0.000 2.794 245 T HA 0.431 4.781 4.350 0.000 0.000 0.280 245 T C -0.114 174.248 174.700 -0.564 0.000 0.987 245 T CA -0.647 61.229 62.100 -0.374 0.000 0.993 245 T CB 0.690 69.471 68.868 -0.145 0.000 0.939 245 T HN 0.443 nan 8.240 nan 0.000 0.449 246 L N 1.755 122.654 121.223 -0.541 0.000 2.342 246 L HA 0.683 5.023 4.340 0.000 0.000 0.271 246 L C 1.143 177.730 176.870 -0.471 0.000 1.008 246 L CA -0.598 53.934 54.840 -0.512 0.000 0.818 246 L CB 1.879 43.714 42.059 -0.373 0.000 1.296 246 L HN 0.826 nan 8.230 nan 0.000 0.427 247 G N -0.167 108.379 108.800 -0.423 0.000 2.992 247 G HA2 -0.046 3.914 3.960 0.000 0.000 0.195 247 G HA3 -0.046 3.914 3.960 0.000 0.000 0.195 247 G C -0.189 174.751 174.900 0.067 0.000 2.032 247 G CA -0.088 44.886 45.100 -0.210 0.000 0.831 247 G HN 0.560 nan 8.290 nan 0.000 0.647 248 D N 1.944 122.509 120.400 0.275 0.000 2.348 248 D HA 0.411 5.051 4.640 0.000 0.000 0.259 248 D C -0.047 176.371 176.300 0.198 0.000 1.296 248 D CA -0.060 54.128 54.000 0.313 0.000 0.931 248 D CB 0.498 41.462 40.800 0.273 0.000 1.067 248 D HN 0.294 nan 8.370 nan 0.000 0.503 249 A N 5.663 128.557 122.820 0.123 0.000 2.260 249 A HA 0.502 4.822 4.320 0.000 0.000 0.314 249 A C -0.335 177.264 177.584 0.024 0.000 1.257 249 A CA -0.624 51.405 52.037 -0.013 0.000 0.871 249 A CB 0.607 19.592 19.000 -0.025 0.000 1.166 249 A HN 0.747 nan 8.150 nan 0.000 0.522 250 H N 0.618 119.674 119.070 -0.024 0.000 2.961 250 H HA 0.659 5.215 4.556 0.000 0.000 0.371 250 H C -1.843 173.421 175.328 -0.107 0.000 1.190 250 H CA -1.103 54.886 56.048 -0.100 0.000 1.138 250 H CB 1.349 30.987 29.762 -0.208 0.000 1.816 250 H HN 0.420 nan 8.280 nan 0.000 0.551 251 I N 2.682 123.270 120.570 0.030 0.000 2.389 251 I HA 0.149 4.319 4.170 0.000 0.000 0.288 251 I C -0.674 175.424 176.117 -0.031 0.000 0.999 251 I CA -0.826 60.503 61.300 0.048 0.000 1.129 251 I CB 1.021 39.057 38.000 0.060 0.000 1.288 251 I HN 0.424 nan 8.210 nan 0.000 0.444 252 Y N 5.456 125.747 120.300 -0.015 0.000 2.497 252 Y HA 0.044 4.594 4.550 0.000 0.000 0.334 252 Y C 1.320 177.106 175.900 -0.191 0.000 1.199 252 Y CA 0.105 58.084 58.100 -0.201 0.000 1.425 252 Y CB 0.626 38.812 38.460 -0.458 0.000 1.291 252 Y HN 0.510 nan 8.280 nan 0.000 0.562 253 L N 1.917 123.167 121.223 0.046 0.000 2.265 253 L HA -0.227 4.113 4.340 0.000 0.000 0.215 253 L C 1.842 178.732 176.870 0.033 0.000 1.117 253 L CA 1.151 56.010 54.840 0.032 0.000 0.782 253 L CB -0.351 41.728 42.059 0.032 0.000 0.914 253 L HN 0.719 nan 8.230 nan 0.000 0.441 254 N N -0.812 117.885 118.700 -0.004 0.000 2.421 254 N HA -0.143 4.597 4.740 0.000 0.000 0.201 254 N C 0.711 176.352 175.510 0.218 0.000 1.198 254 N CA 0.565 53.646 53.050 0.053 0.000 0.838 254 N CB -0.267 38.235 38.487 0.026 0.000 1.011 254 N HN 0.565 nan 8.380 nan 0.000 0.463 255 H N -0.942 118.189 119.070 0.102 0.000 3.078 255 H HA 0.339 4.895 4.556 0.000 0.000 0.263 255 H C 1.265 176.633 175.328 0.067 0.000 1.177 255 H CA -0.447 55.657 56.048 0.094 0.000 1.128 255 H CB 0.720 30.561 29.762 0.133 0.000 1.623 255 H HN 0.065 nan 8.280 nan 0.000 0.592 256 I N 0.782 121.447 120.570 0.158 0.000 2.202 256 I HA -0.188 3.982 4.170 0.000 0.000 0.242 256 I C 2.120 178.279 176.117 0.070 0.000 1.091 256 I CA 1.284 62.639 61.300 0.093 0.000 1.368 256 I CB 0.173 38.206 38.000 0.054 0.000 1.058 256 I HN 0.135 nan 8.210 nan 0.000 0.410 257 E N 0.580 120.820 120.200 0.066 0.000 2.031 257 E HA -0.141 4.209 4.350 0.000 0.000 0.193 257 E C -0.374 176.253 176.600 0.045 0.000 0.994 257 E CA 1.449 57.877 56.400 0.046 0.000 0.800 257 E CB -1.594 28.131 29.700 0.041 0.000 0.752 257 E HN 0.297 nan 8.360 nan 0.000 0.447 258 P HA -0.202 nan 4.420 nan 0.000 0.217 258 P C 1.280 178.603 177.300 0.037 0.000 1.162 258 P CA 1.334 64.459 63.100 0.041 0.000 0.901 258 P CB -0.031 31.691 31.700 0.037 0.000 0.793 259 L N -1.231 120.026 121.223 0.057 0.000 2.156 259 L HA -0.122 4.218 4.340 0.000 0.000 0.208 259 L C 2.334 179.217 176.870 0.021 0.000 1.095 259 L CA 1.441 56.309 54.840 0.048 0.000 0.770 259 L CB -0.624 41.474 42.059 0.065 0.000 0.914 259 L HN -0.049 nan 8.230 nan 0.000 0.439 260 K N 0.098 120.509 120.400 0.020 0.000 2.211 260 K HA -0.092 4.228 4.320 0.000 0.000 0.203 260 K C 2.012 178.611 176.600 -0.002 0.000 1.050 260 K CA 1.064 57.354 56.287 0.005 0.000 0.945 260 K CB -0.045 32.459 32.500 0.007 0.000 0.732 260 K HN 0.289 nan 8.250 nan 0.000 0.451 261 I N 0.922 121.494 120.570 0.003 0.000 2.163 261 I HA -0.297 3.873 4.170 0.000 0.000 0.240 261 I C 2.771 178.874 176.117 -0.024 0.000 1.081 261 I CA 1.297 62.593 61.300 -0.007 0.000 1.353 261 I CB -0.369 37.632 38.000 0.002 0.000 1.054 261 I HN 0.256 nan 8.210 nan 0.000 0.407 262 Q N 1.294 121.085 119.800 -0.015 0.000 2.135 262 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 262 Q C 2.363 178.334 176.000 -0.048 0.000 0.981 262 Q CA 1.477 57.261 55.803 -0.030 0.000 0.856 262 Q CB -0.060 28.694 28.738 0.026 0.000 0.902 262 Q HN 0.515 nan 8.270 nan 0.000 0.425 263 L N 0.478 121.685 121.223 -0.027 0.000 2.349 263 L HA -0.206 4.134 4.340 0.000 0.000 0.220 263 L C 2.009 178.851 176.870 -0.047 0.000 1.130 263 L CA 1.060 55.880 54.840 -0.034 0.000 0.791 263 L CB -0.225 41.817 42.059 -0.028 0.000 0.918 263 L HN 0.398 nan 8.230 nan 0.000 0.444 264 Q N -0.443 119.325 119.800 -0.054 0.000 2.444 264 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 264 Q C 0.272 176.222 176.000 -0.084 0.000 0.948 264 Q CA 0.176 55.947 55.803 -0.053 0.000 0.946 264 Q CB 0.270 28.987 28.738 -0.035 0.000 1.027 264 Q HN 0.355 nan 8.270 nan 0.000 0.513 265 R N 1.138 121.547 120.500 -0.152 0.000 2.312 265 R HA 0.187 4.527 4.340 0.000 0.000 0.311 265 R C -0.294 175.882 176.300 -0.206 0.000 1.004 265 R CA -0.155 55.775 56.100 -0.284 0.000 0.902 265 R CB 1.163 31.070 30.300 -0.654 0.000 1.073 265 R HN 0.034 nan 8.270 nan 0.000 0.457 266 E N 3.785 123.923 120.200 -0.103 0.000 2.301 266 E HA 0.223 4.573 4.350 0.000 0.000 0.275 266 E C -2.173 174.416 176.600 -0.018 0.000 1.030 266 E CA -2.062 54.308 56.400 -0.050 0.000 0.852 266 E CB 1.136 30.831 29.700 -0.008 0.000 1.060 266 E HN 0.281 nan 8.360 nan 0.000 0.401 267 P HA 0.095 nan 4.420 nan 0.000 0.271 267 P C -0.951 176.282 177.300 -0.112 0.000 1.218 267 P CA 0.105 63.052 63.100 -0.255 0.000 0.780 267 P CB 0.583 31.742 31.700 -0.901 0.000 0.901 268 R N 3.426 123.928 120.500 0.002 0.000 2.457 268 R HA 0.393 4.733 4.340 0.000 0.000 0.284 268 R C -2.060 174.347 176.300 0.178 0.000 1.024 268 R CA -1.917 54.220 56.100 0.063 0.000 1.025 268 R CB -0.317 29.996 30.300 0.021 0.000 1.063 268 R HN 0.381 nan 8.270 nan 0.000 0.493 269 P HA -0.162 nan 4.420 nan 0.000 0.261 269 P C -0.503 176.929 177.300 0.220 0.000 1.165 269 P CA 0.574 63.760 63.100 0.143 0.000 0.759 269 P CB 0.257 32.011 31.700 0.090 0.000 0.772 270 F N 4.780 124.810 119.950 0.134 0.000 2.589 270 F HA 0.077 4.604 4.527 0.000 0.000 0.352 270 F C -0.917 174.942 175.800 0.098 0.000 1.168 270 F CA -1.420 56.656 58.000 0.127 0.000 1.353 270 F CB -1.107 37.909 39.000 0.026 0.000 1.116 270 F HN 0.323 nan 8.300 nan 0.000 0.608 271 P HA 0.148 nan 4.420 nan 0.000 0.277 271 P C -1.174 176.160 177.300 0.055 0.000 1.276 271 P CA -0.470 62.705 63.100 0.125 0.000 0.788 271 P CB 0.985 32.684 31.700 -0.001 0.000 1.114 272 K N -0.230 120.155 120.400 -0.026 0.000 2.156 272 K HA 0.528 4.848 4.320 0.000 0.000 0.250 272 K C -0.585 175.864 176.600 -0.250 0.000 0.955 272 K CA -0.940 55.316 56.287 -0.052 0.000 0.855 272 K CB 1.101 33.599 32.500 -0.004 0.000 1.101 272 K HN 0.275 nan 8.250 nan 0.000 0.434 273 L N 2.360 123.378 121.223 -0.342 0.000 2.305 273 L HA 0.306 4.646 4.340 0.000 0.000 0.284 273 L C -1.062 175.674 176.870 -0.223 0.000 1.013 273 L CA -0.323 54.179 54.840 -0.562 0.000 0.819 273 L CB 0.867 42.220 42.059 -1.177 0.000 1.227 273 L HN 0.329 nan 8.230 nan 0.000 0.417 274 K N 6.639 126.948 120.400 -0.151 0.000 2.185 274 K HA 0.484 4.804 4.320 0.000 0.000 0.269 274 K C -0.820 175.755 176.600 -0.041 0.000 0.987 274 K CA -0.299 55.962 56.287 -0.044 0.000 0.865 274 K CB 1.845 34.318 32.500 -0.045 0.000 1.090 274 K HN 0.614 nan 8.250 nan 0.000 0.450 275 I N 4.529 125.084 120.570 -0.026 0.000 2.312 275 I HA 0.115 4.285 4.170 0.000 0.000 0.290 275 I C 1.308 177.347 176.117 -0.130 0.000 1.008 275 I CA -0.324 60.869 61.300 -0.179 0.000 1.226 275 I CB 0.815 38.681 38.000 -0.223 0.000 1.371 275 I HN 0.387 nan 8.210 nan 0.000 0.468 276 L N 6.214 127.332 121.223 -0.175 0.000 2.492 276 L HA 0.108 4.448 4.340 0.000 0.000 0.223 276 L C 0.966 177.793 176.870 -0.072 0.000 1.132 276 L CA 0.567 55.351 54.840 -0.094 0.000 0.850 276 L CB -0.462 41.545 42.059 -0.087 0.000 0.966 276 L HN 0.650 nan 8.230 nan 0.000 0.454 277 R N -0.652 119.789 120.500 -0.099 0.000 2.799 277 R HA 0.468 4.808 4.340 0.000 0.000 0.270 277 R C -0.867 175.445 176.300 0.019 0.000 1.010 277 R CA -1.069 55.003 56.100 -0.047 0.000 0.916 277 R CB 1.221 31.478 30.300 -0.072 0.000 1.228 277 R HN -0.317 nan 8.270 nan 0.000 0.469 278 K N 1.360 121.802 120.400 0.070 0.000 2.383 278 K HA 0.223 4.543 4.320 0.000 0.000 0.286 278 K C -1.153 175.489 176.600 0.070 0.000 1.051 278 K CA -0.143 56.228 56.287 0.141 0.000 0.974 278 K CB 0.864 33.378 32.500 0.023 0.000 0.968 278 K HN 0.464 nan 8.250 nan 0.000 0.475 279 V N 4.654 124.684 119.914 0.193 0.000 2.680 279 V HA 0.240 4.360 4.120 0.000 0.000 0.309 279 V C 0.343 176.382 176.094 -0.091 0.000 1.052 279 V CA -0.635 61.577 62.300 -0.147 0.000 0.908 279 V CB 1.673 33.097 31.823 -0.664 0.000 1.001 279 V HN 0.864 nan 8.190 nan 0.000 0.431 280 E N 1.309 121.429 120.200 -0.132 0.000 2.251 280 E HA 0.122 4.472 4.350 0.000 0.000 0.194 280 E C 0.720 177.285 176.600 -0.059 0.000 0.964 280 E CA 0.691 57.046 56.400 -0.075 0.000 0.868 280 E CB 0.589 30.251 29.700 -0.063 0.000 0.828 280 E HN 0.932 nan 8.360 nan 0.000 0.481 281 T N -2.717 111.783 114.554 -0.090 0.000 2.896 281 T HA 0.300 4.650 4.350 0.000 0.000 0.297 281 T C 0.783 175.478 174.700 -0.008 0.000 1.108 281 T CA -0.756 61.326 62.100 -0.029 0.000 1.004 281 T CB 1.120 69.979 68.868 -0.016 0.000 1.159 281 T HN -0.080 nan 8.240 nan 0.000 0.499 282 I N 0.811 121.450 120.570 0.114 0.000 2.454 282 I HA -0.017 4.153 4.170 0.000 0.000 0.254 282 I C 1.262 177.532 176.117 0.254 0.000 1.156 282 I CA 1.617 63.084 61.300 0.279 0.000 1.433 282 I CB -0.381 37.742 38.000 0.206 0.000 1.082 282 I HN 0.780 nan 8.210 nan 0.000 0.432 283 D N -0.186 120.286 120.400 0.121 0.000 2.323 283 D HA -0.101 4.539 4.640 0.000 0.000 0.209 283 D C 1.385 177.729 176.300 0.073 0.000 0.973 283 D CA 0.612 54.676 54.000 0.106 0.000 0.874 283 D CB -0.059 40.782 40.800 0.067 0.000 0.930 283 D HN 0.325 nan 8.370 nan 0.000 0.521 284 D N -0.134 120.259 120.400 -0.011 0.000 2.323 284 D HA -0.013 4.627 4.640 0.000 0.000 0.209 284 D C 0.138 176.382 176.300 -0.094 0.000 0.973 284 D CA 0.102 54.051 54.000 -0.085 0.000 0.874 284 D CB -0.067 40.626 40.800 -0.178 0.000 0.930 284 D HN 0.144 nan 8.370 nan 0.000 0.521 285 F N 1.930 121.914 119.950 0.056 0.000 2.623 285 F HA 0.006 4.533 4.527 0.000 0.000 0.383 285 F C 1.418 177.282 175.800 0.107 0.000 1.077 285 F CA 0.514 58.566 58.000 0.086 0.000 1.268 285 F CB 0.419 39.563 39.000 0.240 0.000 1.053 285 F HN -0.398 nan 8.300 nan 0.000 0.571 286 K N 1.816 122.385 120.400 0.282 0.000 2.433 286 K HA 0.343 4.664 4.320 0.000 0.000 0.252 286 K C 0.701 177.469 176.600 0.281 0.000 1.015 286 K CA -0.638 55.777 56.287 0.213 0.000 0.860 286 K CB 1.600 34.159 32.500 0.098 0.000 1.359 286 K HN 0.357 nan 8.250 nan 0.000 0.452 287 V N 0.336 120.358 119.914 0.181 0.000 2.490 287 V HA -0.221 3.899 4.120 0.000 0.000 0.250 287 V C 0.967 177.187 176.094 0.210 0.000 1.061 287 V CA 1.974 64.383 62.300 0.183 0.000 1.064 287 V CB -0.467 31.376 31.823 0.033 0.000 0.670 287 V HN 0.756 nan 8.190 nan 0.000 0.461 288 E N 0.277 120.550 120.200 0.121 0.000 2.511 288 E HA -0.031 4.319 4.350 0.000 0.000 0.196 288 E C 1.420 178.035 176.600 0.025 0.000 1.066 288 E CA 0.841 57.285 56.400 0.073 0.000 0.871 288 E CB -0.455 29.267 29.700 0.036 0.000 0.863 288 E HN 0.636 nan 8.360 nan 0.000 0.520 289 D N -0.399 119.993 120.400 -0.013 0.000 2.347 289 D HA 0.029 4.669 4.640 0.000 0.000 0.213 289 D C -0.433 175.559 176.300 -0.514 0.000 0.985 289 D CA 0.442 54.261 54.000 -0.301 0.000 0.879 289 D CB 0.167 40.691 40.800 -0.461 0.000 0.919 289 D HN 0.154 nan 8.370 nan 0.000 0.526 290 F N 0.195 120.159 119.950 0.024 0.000 2.508 290 F HA 0.420 4.947 4.527 0.000 0.000 0.325 290 F C 0.286 176.076 175.800 -0.016 0.000 1.090 290 F CA -1.063 56.936 58.000 -0.002 0.000 0.945 290 F CB 1.837 40.862 39.000 0.041 0.000 1.156 290 F HN -0.437 nan 8.300 nan 0.000 0.463 291 Q N 3.189 123.032 119.800 0.072 0.000 2.294 291 Q HA 0.438 4.778 4.340 0.000 0.000 0.264 291 Q C -1.548 174.317 176.000 -0.225 0.000 0.992 291 Q CA -0.478 55.300 55.803 -0.043 0.000 0.747 291 Q CB 1.180 29.894 28.738 -0.041 0.000 1.262 291 Q HN 0.537 nan 8.270 nan 0.000 0.452 292 I N 3.730 124.072 120.570 -0.379 0.000 2.436 292 I HA 0.151 4.321 4.170 0.000 0.000 0.289 292 I C 0.087 176.048 176.117 -0.261 0.000 1.083 292 I CA 0.358 61.328 61.300 -0.550 0.000 1.372 292 I CB 0.625 38.059 38.000 -0.944 0.000 1.408 292 I HN 0.732 nan 8.210 nan 0.000 0.516 293 E N 3.925 124.007 120.200 -0.198 0.000 2.166 293 E HA 0.455 4.805 4.350 0.000 0.000 0.275 293 E C 0.627 177.216 176.600 -0.017 0.000 0.941 293 E CA -0.397 55.955 56.400 -0.080 0.000 0.784 293 E CB 1.609 31.272 29.700 -0.061 0.000 1.115 293 E HN 0.827 nan 8.360 nan 0.000 0.399 294 G N 2.876 111.689 108.800 0.020 0.000 2.246 294 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 294 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 294 G C -0.670 174.303 174.900 0.122 0.000 1.055 294 G CA 0.160 45.292 45.100 0.053 0.000 0.851 294 G HN 0.480 nan 8.290 nan 0.000 0.500 295 Y N 1.312 121.586 120.300 -0.043 0.000 2.404 295 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 295 Y C -0.036 175.857 175.900 -0.011 0.000 0.970 295 Y CA -1.947 56.136 58.100 -0.027 0.000 1.180 295 Y CB 0.850 39.261 38.460 -0.081 0.000 1.138 295 Y HN 0.149 nan 8.280 nan 0.000 0.510 296 N N 8.544 127.074 118.700 -0.283 0.000 2.726 296 N HA 0.182 4.922 4.740 0.000 0.000 0.253 296 N C -3.097 172.190 175.510 -0.372 0.000 1.530 296 N CA -0.992 51.873 53.050 -0.309 0.000 0.772 296 N CB 1.474 39.872 38.487 -0.148 0.000 1.220 296 N HN 0.430 nan 8.380 nan 0.000 0.508 297 P HA 0.118 nan 4.420 nan 0.000 0.274 297 P C 0.187 177.371 177.300 -0.193 0.000 1.237 297 P CA 0.062 62.956 63.100 -0.343 0.000 0.793 297 P CB 1.118 32.564 31.700 -0.424 0.000 0.977 298 H N 0.841 119.856 119.070 -0.092 0.000 2.871 298 H HA 0.054 4.610 4.556 0.000 0.000 0.377 298 H C -1.563 173.737 175.328 -0.046 0.000 1.307 298 H CA -0.388 55.629 56.048 -0.053 0.000 1.449 298 H CB -0.566 29.181 29.762 -0.024 0.000 1.452 298 H HN 0.396 nan 8.280 nan 0.000 0.619 299 P HA -0.052 nan 4.420 nan 0.000 0.267 299 P C -0.183 177.154 177.300 0.061 0.000 1.200 299 P CA -0.118 63.012 63.100 0.049 0.000 0.772 299 P CB 0.269 31.993 31.700 0.040 0.000 0.855 300 T N 0.945 115.528 114.554 0.048 0.000 2.937 300 T HA 0.261 4.611 4.350 0.000 0.000 0.316 300 T C 0.865 175.582 174.700 0.028 0.000 1.079 300 T CA -0.238 61.888 62.100 0.044 0.000 1.131 300 T CB -0.222 68.670 68.868 0.040 0.000 1.000 300 T HN 0.186 nan 8.240 nan 0.000 0.549 301 I N -0.121 120.462 120.570 0.021 0.000 4.011 301 I HA 0.481 4.651 4.170 0.000 0.000 0.258 301 I C 0.621 176.737 176.117 -0.002 0.000 1.393 301 I CA -1.211 60.096 61.300 0.011 0.000 1.045 301 I CB 0.500 38.507 38.000 0.012 0.000 1.523 301 I HN 0.510 nan 8.210 nan 0.000 0.613 302 K N 2.089 122.487 120.400 -0.003 0.000 2.292 302 K HA 0.628 4.949 4.320 0.000 0.000 0.270 302 K C -1.694 174.897 176.600 -0.016 0.000 1.062 302 K CA -0.278 56.005 56.287 -0.007 0.000 0.916 302 K CB 0.351 32.853 32.500 0.004 0.000 1.166 302 K HN 0.550 nan 8.250 nan 0.000 0.458 303 M N 3.670 123.240 119.600 -0.050 0.000 2.182 303 M HA 0.207 4.687 4.480 0.000 0.000 0.266 303 M C -1.404 174.873 176.300 -0.038 0.000 0.989 303 M CA -1.024 54.224 55.300 -0.087 0.000 1.003 303 M CB 1.854 34.193 32.600 -0.434 0.000 1.812 303 M HN 0.290 nan 8.290 nan 0.000 0.472 304 E N 3.060 123.281 120.200 0.034 0.000 2.191 304 E HA 0.840 5.190 4.350 0.000 0.000 0.274 304 E C -0.515 176.103 176.600 0.031 0.000 0.948 304 E CA -0.874 55.535 56.400 0.014 0.000 0.802 304 E CB 1.187 30.884 29.700 -0.005 0.000 1.137 304 E HN 0.552 nan 8.360 nan 0.000 0.397 305 M N 0.810 120.404 119.600 -0.011 0.000 4.047 305 M HA -0.126 4.354 4.480 0.000 0.000 0.157 305 M C 0.036 176.306 176.300 -0.050 0.000 1.532 305 M CA 0.714 55.985 55.300 -0.047 0.000 1.097 305 M CB -1.029 31.529 32.600 -0.071 0.000 1.346 305 M HN 0.930 nan 8.290 nan 0.000 0.190 306 A N 3.248 126.031 122.820 -0.062 0.000 1.884 306 A HA 0.616 4.936 4.320 0.000 0.000 0.212 306 A C 0.946 178.433 177.584 -0.162 0.000 1.265 306 A CA 1.055 53.063 52.037 -0.050 0.000 0.626 306 A CB -0.105 18.924 19.000 0.049 0.000 0.943 306 A HN 1.660 nan 8.150 nan 0.000 0.466 307 V N 0.000 119.850 119.914 -0.106 0.000 2.409 307 V HA 0.000 4.120 4.120 0.000 0.000 0.244 307 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 307 V CB 0.000 31.757 31.823 -0.111 0.000 1.184 307 V HN 0.000 nan 8.190 nan 0.000 0.556