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 3o29_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GTPVNLAVLK LSEQGVLDKL DATA SEQUENCE KNKWWYDKGE cGA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 A N 0.771 123.594 122.820 0.005 0.000 2.526 2 A HA 0.418 4.723 4.320 -0.024 0.000 0.267 2 A C 0.502 178.092 177.584 0.010 0.000 1.095 2 A CA 0.325 52.367 52.037 0.008 0.000 0.775 2 A CB -1.103 17.901 19.000 0.007 0.000 1.036 2 A HN 0.531 nan 8.150 nan 0.000 0.510 3 N N 1.710 120.420 118.700 0.018 0.000 2.294 3 N HA 0.119 4.844 4.740 -0.024 0.000 0.248 3 N C 0.295 175.818 175.510 0.022 0.000 1.242 3 N CA 0.790 53.855 53.050 0.025 0.000 0.848 3 N CB 0.493 39.007 38.487 0.046 0.000 1.084 3 N HN 0.797 nan 8.380 nan 0.000 0.457 4 K N 0.655 121.064 120.400 0.016 0.000 2.433 4 K HA 0.322 4.627 4.320 -0.024 0.000 0.252 4 K C -1.101 175.511 176.600 0.020 0.000 1.015 4 K CA -0.662 55.631 56.287 0.011 0.000 0.860 4 K CB 1.238 33.734 32.500 -0.006 0.000 1.359 4 K HN 0.243 nan 8.250 nan 0.000 0.452 5 T N 1.668 116.235 114.554 0.022 0.000 2.817 5 T HA 0.107 4.443 4.350 -0.024 0.000 0.295 5 T C 0.019 174.723 174.700 0.006 0.000 0.958 5 T CA -0.349 61.775 62.100 0.040 0.000 1.157 5 T CB 0.257 69.143 68.868 0.030 0.000 0.898 5 T HN 0.318 nan 8.240 nan 0.000 0.536 6 V N 5.440 125.351 119.914 -0.005 0.000 2.521 6 V HA 0.065 4.171 4.120 -0.024 0.000 0.286 6 V C 0.570 176.647 176.094 -0.029 0.000 1.034 6 V CA -0.397 61.821 62.300 -0.136 0.000 1.045 6 V CB 0.742 32.243 31.823 -0.537 0.000 0.974 6 V HN 0.635 nan 8.190 nan 0.000 0.480 7 V N 6.787 126.669 119.914 -0.054 0.000 2.408 7 V HA 0.207 4.312 4.120 -0.024 0.000 0.267 7 V C 0.163 176.240 176.094 -0.029 0.000 1.047 7 V CA -0.273 62.017 62.300 -0.016 0.000 0.937 7 V CB 1.317 33.126 31.823 -0.024 0.000 0.999 7 V HN 0.618 nan 8.190 nan 0.000 0.472 8 V N 4.411 124.338 119.914 0.021 0.000 2.370 8 V HA 0.327 4.433 4.120 -0.024 0.000 0.279 8 V C 0.507 176.583 176.094 -0.030 0.000 1.029 8 V CA -0.209 62.090 62.300 -0.001 0.000 0.870 8 V CB 1.678 33.540 31.823 0.065 0.000 0.984 8 V HN 0.895 nan 8.190 nan 0.000 0.451 9 T N 3.847 118.364 114.554 -0.061 0.000 2.882 9 T HA 0.593 4.928 4.350 -0.024 0.000 0.287 9 T C -0.165 174.473 174.700 -0.104 0.000 0.992 9 T CA 0.153 62.204 62.100 -0.081 0.000 1.076 9 T CB 1.214 70.036 68.868 -0.077 0.000 0.961 9 T HN 0.963 nan 8.240 nan 0.000 0.490 10 T N 3.328 117.797 114.554 -0.142 0.000 2.671 10 T HA 0.667 5.003 4.350 -0.024 0.000 0.300 10 T C -1.778 172.794 174.700 -0.214 0.000 1.238 10 T CA -0.654 61.344 62.100 -0.170 0.000 1.020 10 T CB 1.056 69.823 68.868 -0.168 0.000 1.503 10 T HN 0.659 nan 8.240 nan 0.000 0.497 11 I N 1.273 121.701 120.570 -0.237 0.000 2.769 11 I HA 0.545 4.700 4.170 -0.024 0.000 0.298 11 I C -1.216 174.787 176.117 -0.191 0.000 1.128 11 I CA -1.334 59.809 61.300 -0.262 0.000 1.031 11 I CB 1.813 39.539 38.000 -0.457 0.000 1.235 11 I HN 0.583 nan 8.210 nan 0.000 0.423 12 L N 5.854 126.988 121.223 -0.148 0.000 2.407 12 L HA 0.323 4.649 4.340 -0.024 0.000 0.282 12 L C -0.663 176.185 176.870 -0.037 0.000 1.110 12 L CA 0.353 55.141 54.840 -0.087 0.000 0.863 12 L CB 0.057 42.082 42.059 -0.056 0.000 1.207 12 L HN 0.468 nan 8.230 nan 0.000 0.454 13 E N 2.185 122.384 120.200 -0.001 0.000 2.307 13 E HA 0.296 4.631 4.350 -0.024 0.000 0.280 13 E C -1.224 175.412 176.600 0.059 0.000 0.900 13 E CA -0.403 56.049 56.400 0.086 0.000 0.790 13 E CB 1.500 31.301 29.700 0.167 0.000 1.261 13 E HN 0.371 nan 8.360 nan 0.000 0.405 14 S N 5.697 121.378 115.700 -0.032 0.000 2.565 14 S HA 0.328 4.783 4.470 -0.024 0.000 0.276 14 S C -1.937 172.245 174.600 -0.695 0.000 1.326 14 S CA -0.929 57.082 58.200 -0.315 0.000 1.045 14 S CB 1.069 64.177 63.200 -0.154 0.000 0.918 14 S HN 0.518 nan 8.310 nan 0.000 0.505 15 P HA 0.225 nan 4.420 nan 0.000 0.262 15 P C -0.164 176.581 177.300 -0.925 0.000 1.651 15 P CA -0.145 62.244 63.100 -1.184 0.000 1.119 15 P CB -0.070 30.695 31.700 -1.559 0.000 1.552 16 Y N 0.199 120.256 120.300 -0.405 0.000 2.153 16 Y HA -0.000 4.533 4.550 -0.027 0.000 0.289 16 Y C 1.404 177.133 175.900 -0.284 0.000 1.127 16 Y CA 1.134 59.108 58.100 -0.210 0.000 1.131 16 Y CB -0.223 38.197 38.460 -0.067 0.000 0.995 16 Y HN -0.228 nan 8.280 nan 0.000 0.505 17 V N 2.451 122.307 119.914 -0.097 0.000 2.655 17 V HA 0.354 4.460 4.120 -0.024 0.000 0.301 17 V C -0.596 175.433 176.094 -0.109 0.000 1.082 17 V CA -0.933 61.284 62.300 -0.140 0.000 0.899 17 V CB 1.651 33.380 31.823 -0.157 0.000 1.014 17 V HN 0.130 nan 8.190 nan 0.000 0.429 18 M N 3.706 123.261 119.600 -0.075 0.000 2.550 18 M HA 0.714 5.180 4.480 -0.024 0.000 0.292 18 M C -1.146 175.203 176.300 0.083 0.000 1.221 18 M CA -0.850 54.443 55.300 -0.012 0.000 0.873 18 M CB 2.344 34.920 32.600 -0.040 0.000 1.727 18 M HN 0.351 nan 8.290 nan 0.000 0.459 19 M N 2.435 122.067 119.600 0.054 0.000 2.227 19 M HA 0.271 4.737 4.480 -0.024 0.000 0.349 19 M C 0.042 176.364 176.300 0.038 0.000 1.443 19 M CA 0.481 55.765 55.300 -0.027 0.000 1.110 19 M CB -0.428 31.995 32.600 -0.295 0.000 1.773 19 M HN 0.607 nan 8.290 nan 0.000 0.463 20 K N 1.936 122.374 120.400 0.064 0.000 2.527 20 K HA -0.134 4.172 4.320 -0.024 0.000 0.278 20 K C 1.059 177.759 176.600 0.167 0.000 0.981 20 K CA 0.112 56.462 56.287 0.106 0.000 1.009 20 K CB 0.549 33.099 32.500 0.083 0.000 0.895 20 K HN 0.441 nan 8.250 nan 0.000 0.493 21 K N 2.791 123.267 120.400 0.127 0.000 2.127 21 K HA -0.239 4.067 4.320 -0.024 0.000 0.208 21 K C 1.131 177.775 176.600 0.073 0.000 1.047 21 K CA 2.219 58.574 56.287 0.113 0.000 0.927 21 K CB -0.047 32.495 32.500 0.071 0.000 0.716 21 K HN 0.706 nan 8.250 nan 0.000 0.450 22 N N 0.171 118.894 118.700 0.039 0.000 2.279 22 N HA -0.052 4.673 4.740 -0.024 0.000 0.226 22 N C 0.745 176.207 175.510 -0.080 0.000 1.126 22 N CA 0.361 53.387 53.050 -0.040 0.000 0.846 22 N CB -0.617 37.859 38.487 -0.018 0.000 1.050 22 N HN 0.595 nan 8.380 nan 0.000 0.502 23 H N -0.341 118.699 119.070 -0.049 0.000 2.422 23 H HA 0.038 4.580 4.556 -0.024 0.000 0.298 23 H C 1.116 176.394 175.328 -0.085 0.000 1.098 23 H CA 1.333 57.325 56.048 -0.094 0.000 1.315 23 H CB 0.017 29.703 29.762 -0.128 0.000 1.382 23 H HN 0.055 nan 8.280 nan 0.000 0.523 24 E N 0.656 120.479 120.200 -0.628 0.000 2.204 24 E HA -0.122 4.213 4.350 -0.024 0.000 0.195 24 E C 1.941 178.448 176.600 -0.156 0.000 0.990 24 E CA 1.039 57.237 56.400 -0.337 0.000 0.821 24 E CB -0.169 29.316 29.700 -0.357 0.000 0.750 24 E HN 0.694 nan 8.360 nan 0.000 0.477 25 M N -0.063 119.453 119.600 -0.140 0.000 2.562 25 M HA 0.032 4.498 4.480 -0.024 0.000 0.257 25 M C 0.514 176.780 176.300 -0.057 0.000 1.099 25 M CA 0.519 55.771 55.300 -0.080 0.000 1.099 25 M CB 0.193 32.752 32.600 -0.068 0.000 1.427 25 M HN -0.102 nan 8.290 nan 0.000 0.489 26 L N -0.976 120.212 121.223 -0.058 0.000 2.303 26 L HA 0.514 4.840 4.340 -0.024 0.000 0.266 26 L C -0.510 176.328 176.870 -0.054 0.000 1.011 26 L CA -0.898 53.912 54.840 -0.050 0.000 0.818 26 L CB 1.644 43.673 42.059 -0.049 0.000 1.326 26 L HN -0.118 nan 8.230 nan 0.000 0.435 27 E N -0.477 119.692 120.200 -0.052 0.000 2.256 27 E HA 0.626 4.961 4.350 -0.024 0.000 0.267 27 E C 0.058 176.625 176.600 -0.056 0.000 0.892 27 E CA 0.102 56.474 56.400 -0.047 0.000 0.775 27 E CB 2.056 31.737 29.700 -0.031 0.000 1.207 27 E HN 0.798 nan 8.360 nan 0.000 0.420 28 G N 2.348 111.123 108.800 -0.043 0.000 2.552 28 G HA2 -0.363 3.582 3.960 -0.024 0.000 0.265 28 G HA3 -0.363 3.582 3.960 -0.024 0.000 0.265 28 G C 0.589 175.486 174.900 -0.004 0.000 1.234 28 G CA 0.256 45.347 45.100 -0.015 0.000 0.944 28 G HN 0.602 nan 8.290 nan 0.000 0.568 29 N N 1.262 119.975 118.700 0.023 0.000 2.272 29 N HA -0.053 4.673 4.740 -0.024 0.000 0.185 29 N C 1.920 177.471 175.510 0.069 0.000 1.014 29 N CA 1.540 54.651 53.050 0.101 0.000 0.870 29 N CB -0.215 38.264 38.487 -0.014 0.000 0.975 29 N HN 0.594 nan 8.380 nan 0.000 0.433 30 E N 0.639 120.832 120.200 -0.013 0.000 2.409 30 E HA -0.068 4.267 4.350 -0.024 0.000 0.198 30 E C 1.603 178.153 176.600 -0.084 0.000 1.024 30 E CA 0.253 56.641 56.400 -0.020 0.000 0.861 30 E CB -0.083 29.605 29.700 -0.020 0.000 0.788 30 E HN 0.442 nan 8.360 nan 0.000 0.521 31 R N -0.272 120.079 120.500 -0.249 0.000 2.193 31 R HA -0.075 4.251 4.340 -0.024 0.000 0.229 31 R C 0.212 176.237 176.300 -0.458 0.000 1.110 31 R CA 0.797 56.639 56.100 -0.430 0.000 0.988 31 R CB 0.001 29.853 30.300 -0.747 0.000 0.871 31 R HN 0.114 nan 8.270 nan 0.000 0.458 32 Y N 0.325 120.638 120.300 0.021 0.000 2.509 32 Y HA 0.304 4.839 4.550 -0.024 0.000 0.341 32 Y C 0.131 176.030 175.900 -0.002 0.000 1.038 32 Y CA -1.513 56.581 58.100 -0.010 0.000 1.089 32 Y CB 1.331 39.776 38.460 -0.026 0.000 1.241 32 Y HN -0.009 nan 8.280 nan 0.000 0.468 33 E N 0.359 120.630 120.200 0.118 0.000 2.416 33 E HA 0.875 5.210 4.350 -0.024 0.000 0.273 33 E C -0.642 175.759 176.600 -0.332 0.000 0.935 33 E CA -1.305 55.103 56.400 0.013 0.000 0.784 33 E CB 2.804 32.601 29.700 0.161 0.000 1.301 33 E HN 0.882 nan 8.360 nan 0.000 0.454 34 G N -0.118 108.188 108.800 -0.824 0.000 2.369 34 G HA2 -0.131 3.815 3.960 -0.024 0.000 0.307 34 G HA3 -0.131 3.815 3.960 -0.024 0.000 0.307 34 G C -0.658 173.423 174.900 -1.365 0.000 1.327 34 G CA -0.317 43.828 45.100 -1.592 0.000 0.963 34 G HN 0.606 nan 8.290 nan 0.000 0.590 35 Y N -0.050 119.399 120.300 -1.417 0.000 2.128 35 Y HA -0.135 4.402 4.550 -0.021 0.000 0.284 35 Y C 3.012 178.822 175.900 -0.149 0.000 1.154 35 Y CA 3.163 60.963 58.100 -0.501 0.000 1.149 35 Y CB -0.355 38.063 38.460 -0.071 0.000 0.976 35 Y HN 0.551 nan 8.280 nan 0.000 0.505 36 C N -1.047 118.308 119.300 0.090 0.000 2.448 36 C HA -0.065 4.380 4.460 -0.024 0.000 0.280 36 C C 2.730 177.657 174.990 -0.105 0.000 1.398 36 C CA 0.675 59.697 59.018 0.007 0.000 1.774 36 C CB -1.167 26.628 27.740 0.092 0.000 1.888 36 C HN 0.497 nan 8.230 nan 0.000 0.519 37 V N 1.487 121.334 119.914 -0.112 0.000 2.261 37 V HA -0.208 3.897 4.120 -0.024 0.000 0.246 37 V C 2.129 178.216 176.094 -0.012 0.000 1.047 37 V CA 2.277 64.559 62.300 -0.031 0.000 1.015 37 V CB -0.678 31.142 31.823 -0.003 0.000 0.642 37 V HN 0.429 nan 8.190 nan 0.000 0.446 38 D N -0.148 120.232 120.400 -0.035 0.000 2.117 38 D HA -0.142 4.483 4.640 -0.024 0.000 0.197 38 D C 1.915 178.151 176.300 -0.106 0.000 0.987 38 D CA 1.061 55.060 54.000 -0.001 0.000 0.829 38 D CB -0.323 40.540 40.800 0.105 0.000 0.961 38 D HN 0.322 nan 8.370 nan 0.000 0.460 39 L N 0.890 121.974 121.223 -0.233 0.000 2.056 39 L HA -0.002 4.323 4.340 -0.024 0.000 0.207 39 L C 2.125 178.853 176.870 -0.237 0.000 1.078 39 L CA 1.607 56.273 54.840 -0.290 0.000 0.749 39 L CB -0.935 40.862 42.059 -0.436 0.000 0.901 39 L HN -0.019 nan 8.230 nan 0.000 0.433 40 A N -0.369 122.314 122.820 -0.229 0.000 1.917 40 A HA -0.211 4.094 4.320 -0.024 0.000 0.219 40 A C 2.451 179.771 177.584 -0.440 0.000 1.182 40 A CA 2.193 54.030 52.037 -0.334 0.000 0.633 40 A CB -1.231 17.605 19.000 -0.272 0.000 0.819 40 A HN 0.582 nan 8.150 nan 0.000 0.448 41 A N -0.824 121.887 122.820 -0.182 0.000 1.898 41 A HA -0.121 4.185 4.320 -0.024 0.000 0.216 41 A C 1.989 179.513 177.584 -0.100 0.000 1.181 41 A CA 1.624 53.634 52.037 -0.046 0.000 0.620 41 A CB -0.385 18.667 19.000 0.087 0.000 0.819 41 A HN 0.476 nan 8.150 nan 0.000 0.442 42 E N -0.012 120.138 120.200 -0.083 0.000 2.047 42 E HA -0.125 4.211 4.350 -0.024 0.000 0.191 42 E C 2.022 178.628 176.600 0.011 0.000 0.987 42 E CA 1.044 57.447 56.400 0.004 0.000 0.799 42 E CB -0.382 29.319 29.700 0.001 0.000 0.752 42 E HN 0.718 nan 8.360 nan 0.000 0.449 43 I N 1.154 121.644 120.570 -0.134 0.000 2.179 43 I HA -0.266 3.890 4.170 -0.024 0.000 0.242 43 I C 2.535 178.420 176.117 -0.387 0.000 1.088 43 I CA 1.104 62.310 61.300 -0.157 0.000 1.357 43 I CB -0.373 37.549 38.000 -0.131 0.000 1.051 43 I HN -0.000 nan 8.210 nan 0.000 0.409 44 A N 0.605 123.003 122.820 -0.704 0.000 1.908 44 A HA -0.290 4.015 4.320 -0.024 0.000 0.218 44 A C 2.377 179.559 177.584 -0.671 0.000 1.181 44 A CA 2.058 53.337 52.037 -1.265 0.000 0.627 44 A CB -0.588 17.884 19.000 -0.881 0.000 0.818 44 A HN 0.346 nan 8.150 nan 0.000 0.445 45 K N -1.341 118.851 120.400 -0.348 0.000 2.009 45 K HA -0.231 4.074 4.320 -0.024 0.000 0.210 45 K C 1.915 178.325 176.600 -0.317 0.000 1.049 45 K CA 1.945 58.068 56.287 -0.273 0.000 0.929 45 K CB -0.283 32.073 32.500 -0.241 0.000 0.714 45 K HN 0.674 nan 8.250 nan 0.000 0.440 46 H N -1.369 117.595 119.070 -0.178 0.000 2.457 46 H HA -0.031 4.511 4.556 -0.023 0.000 0.294 46 H C 1.744 177.007 175.328 -0.107 0.000 1.064 46 H CA 1.418 57.396 56.048 -0.116 0.000 1.330 46 H CB 0.132 29.843 29.762 -0.086 0.000 1.395 46 H HN 0.233 nan 8.280 nan 0.000 0.541 47 C N -0.611 118.633 119.300 -0.093 0.000 2.799 47 C HA 0.387 4.833 4.460 -0.024 0.000 0.267 47 C C 1.606 176.593 174.990 -0.004 0.000 1.257 47 C CA 0.479 59.488 59.018 -0.016 0.000 1.702 47 C CB -0.540 27.262 27.740 0.103 0.000 1.934 47 C HN 0.828 nan 8.230 nan 0.000 0.594 48 G N 1.901 110.632 108.800 -0.115 0.000 2.256 48 G HA2 -0.226 3.720 3.960 -0.024 0.000 0.272 48 G HA3 -0.226 3.720 3.960 -0.024 0.000 0.272 48 G C -0.322 174.619 174.900 0.068 0.000 1.076 48 G CA 0.492 45.569 45.100 -0.039 0.000 0.882 48 G HN 0.750 nan 8.290 nan 0.000 0.497 49 F N -1.448 118.529 119.950 0.045 0.000 2.577 49 F HA 0.881 5.394 4.527 -0.025 0.000 0.318 49 F C -0.210 175.674 175.800 0.140 0.000 1.065 49 F CA -2.805 55.236 58.000 0.069 0.000 0.929 49 F CB 1.507 40.539 39.000 0.054 0.000 1.237 49 F HN 0.076 nan 8.300 nan 0.000 0.468 50 K N 2.116 122.791 120.400 0.460 0.000 2.130 50 K HA 0.491 4.796 4.320 -0.024 0.000 0.268 50 K C -1.719 175.171 176.600 0.484 0.000 0.983 50 K CA -0.664 55.827 56.287 0.340 0.000 0.893 50 K CB 1.211 33.800 32.500 0.148 0.000 1.066 50 K HN 0.844 nan 8.250 nan 0.000 0.450 51 Y N -0.366 120.069 120.300 0.226 0.000 2.562 51 Y HA 0.474 5.010 4.550 -0.024 0.000 0.345 51 Y C -1.481 174.482 175.900 0.106 0.000 1.045 51 Y CA -1.325 56.892 58.100 0.194 0.000 1.028 51 Y CB 1.155 39.825 38.460 0.351 0.000 1.297 51 Y HN 0.373 nan 8.280 nan 0.000 0.463 52 K N 3.396 123.880 120.400 0.140 0.000 2.358 52 K HA 0.576 4.881 4.320 -0.024 0.000 0.260 52 K C -1.666 175.024 176.600 0.150 0.000 0.956 52 K CA -0.608 55.713 56.287 0.057 0.000 0.834 52 K CB 1.040 33.560 32.500 0.033 0.000 1.102 52 K HN 0.895 nan 8.250 nan 0.000 0.431 53 L N 3.751 125.070 121.223 0.161 0.000 2.331 53 L HA 0.315 4.641 4.340 -0.024 0.000 0.278 53 L C 0.275 177.169 176.870 0.040 0.000 1.106 53 L CA -0.249 54.656 54.840 0.108 0.000 0.824 53 L CB 1.169 43.285 42.059 0.095 0.000 1.142 53 L HN 0.759 nan 8.230 nan 0.000 0.443 54 T N 0.661 115.190 114.554 -0.042 0.000 2.916 54 T HA 0.554 4.890 4.350 -0.024 0.000 0.298 54 T C -0.415 174.206 174.700 -0.132 0.000 1.031 54 T CA -0.868 61.203 62.100 -0.048 0.000 0.993 54 T CB 1.593 70.454 68.868 -0.012 0.000 1.045 54 T HN 0.166 nan 8.240 nan 0.000 0.454 55 I N 3.324 123.814 120.570 -0.134 0.000 2.416 55 I HA 0.190 4.345 4.170 -0.024 0.000 0.288 55 I C 1.197 177.258 176.117 -0.094 0.000 1.051 55 I CA -0.860 60.348 61.300 -0.153 0.000 1.375 55 I CB 1.077 38.997 38.000 -0.134 0.000 1.407 55 I HN 0.691 nan 8.210 nan 0.000 0.516 56 V N 7.815 127.663 119.914 -0.110 0.000 2.625 56 V HA -0.003 4.102 4.120 -0.024 0.000 0.305 56 V C 1.641 177.705 176.094 -0.051 0.000 1.055 56 V CA 0.970 63.224 62.300 -0.078 0.000 1.209 56 V CB 0.889 32.653 31.823 -0.098 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.147 113.933 108.800 -0.024 0.000 2.476 57 G HA2 -0.282 3.663 3.960 -0.024 0.000 0.218 57 G HA3 -0.282 3.663 3.960 -0.024 0.000 0.218 57 G C 0.913 175.808 174.900 -0.008 0.000 1.164 57 G CA 1.014 46.108 45.100 -0.010 0.000 0.768 57 G HN 1.037 nan 8.290 nan 0.000 0.560 58 D N -0.611 119.787 120.400 -0.003 0.000 2.340 58 D HA 0.221 4.847 4.640 -0.024 0.000 0.220 58 D C 1.711 178.008 176.300 -0.005 0.000 1.039 58 D CA 0.662 54.665 54.000 0.005 0.000 0.866 58 D CB -0.672 40.142 40.800 0.023 0.000 0.913 58 D HN 0.601 nan 8.370 nan 0.000 0.523 59 G N 0.151 108.930 108.800 -0.035 0.000 2.179 59 G HA2 -0.327 3.618 3.960 -0.024 0.000 0.257 59 G HA3 -0.327 3.618 3.960 -0.024 0.000 0.257 59 G C 0.041 174.898 174.900 -0.071 0.000 1.010 59 G CA 0.455 45.519 45.100 -0.060 0.000 0.736 59 G HN 0.500 nan 8.290 nan 0.000 0.513 60 K N -1.682 118.681 120.400 -0.061 0.000 2.221 60 K HA 0.618 4.923 4.320 -0.024 0.000 0.243 60 K C 0.678 177.229 176.600 -0.083 0.000 0.968 60 K CA -1.070 55.214 56.287 -0.006 0.000 0.846 60 K CB 1.159 33.706 32.500 0.078 0.000 1.141 60 K HN 0.011 nan 8.250 nan 0.000 0.434 61 Y N 0.457 120.792 120.300 0.058 0.000 2.176 61 Y HA 0.080 4.616 4.550 -0.022 0.000 0.291 61 Y C 1.123 177.077 175.900 0.090 0.000 1.122 61 Y CA 1.143 59.274 58.100 0.052 0.000 1.128 61 Y CB 0.507 38.997 38.460 0.050 0.000 1.005 61 Y HN 0.766 nan 8.280 nan 0.000 0.509 62 G N -0.773 108.207 108.800 0.300 0.000 2.177 62 G HA2 0.478 4.424 3.960 -0.024 0.000 0.202 62 G HA3 0.478 4.424 3.960 -0.024 0.000 0.202 62 G C -1.821 173.317 174.900 0.396 0.000 1.581 62 G CA -0.450 44.847 45.100 0.329 0.000 0.983 62 G HN 0.432 nan 8.290 nan 0.000 0.689 63 A N 2.279 125.309 122.820 0.350 0.000 2.549 63 A HA 0.923 5.229 4.320 -0.024 0.000 0.297 63 A C -0.194 177.290 177.584 -0.167 0.000 1.061 63 A CA -0.749 51.371 52.037 0.139 0.000 0.690 63 A CB 1.742 20.776 19.000 0.056 0.000 1.287 63 A HN 1.306 nan 8.150 nan 0.000 0.402 64 R N 1.849 121.900 120.500 -0.749 0.000 2.221 64 R HA 0.237 4.562 4.340 -0.024 0.000 0.327 64 R C -0.791 175.248 176.300 -0.435 0.000 1.033 64 R CA -0.437 55.079 56.100 -0.972 0.000 0.887 64 R CB 0.636 29.945 30.300 -1.652 0.000 1.057 64 R HN 0.775 nan 8.270 nan 0.000 0.455 65 D N 3.715 123.948 120.400 -0.279 0.000 2.450 65 D HA -0.031 4.595 4.640 -0.024 0.000 0.247 65 D C 0.637 176.844 176.300 -0.156 0.000 1.162 65 D CA 0.369 54.273 54.000 -0.159 0.000 0.879 65 D CB 1.441 42.181 40.800 -0.099 0.000 1.163 65 D HN 0.716 nan 8.370 nan 0.000 0.472 66 A N 4.386 127.136 122.820 -0.116 0.000 2.067 66 A HA -0.151 4.155 4.320 -0.024 0.000 0.219 66 A C 1.656 179.199 177.584 -0.070 0.000 1.158 66 A CA 1.090 53.069 52.037 -0.095 0.000 0.661 66 A CB 0.124 19.084 19.000 -0.065 0.000 0.801 66 A HN 0.613 nan 8.150 nan 0.000 0.452 67 D N -1.032 119.333 120.400 -0.059 0.000 2.320 67 D HA -0.065 4.560 4.640 -0.024 0.000 0.228 67 D C 2.343 178.617 176.300 -0.043 0.000 0.978 67 D CA 2.041 56.016 54.000 -0.042 0.000 0.905 67 D CB -0.475 40.306 40.800 -0.032 0.000 1.051 67 D HN 0.548 nan 8.370 nan 0.000 0.471 68 T N -1.017 113.507 114.554 -0.049 0.000 2.951 68 T HA -0.063 4.272 4.350 -0.024 0.000 0.268 68 T C 1.076 175.748 174.700 -0.046 0.000 1.073 68 T CA 0.923 62.998 62.100 -0.043 0.000 1.134 68 T CB 0.126 68.969 68.868 -0.043 0.000 0.884 68 T HN -0.068 nan 8.240 nan 0.000 0.479 69 K N -0.060 120.289 120.400 -0.085 0.000 3.274 69 K HA -0.107 4.198 4.320 -0.024 0.000 0.300 69 K C -0.378 176.155 176.600 -0.112 0.000 1.230 69 K CA 0.600 56.811 56.287 -0.126 0.000 0.884 69 K CB -2.282 30.180 32.500 -0.063 0.000 1.242 69 K HN 0.636 nan 8.250 nan 0.000 0.467 70 I N 0.612 121.143 120.570 -0.066 0.000 2.441 70 I HA 0.100 4.255 4.170 -0.024 0.000 0.287 70 I C 0.524 176.664 176.117 0.038 0.000 1.049 70 I CA -0.360 60.977 61.300 0.060 0.000 1.381 70 I CB 0.461 38.464 38.000 0.003 0.000 1.409 70 I HN 0.039 nan 8.210 nan 0.000 0.523 71 W N 6.566 128.040 121.300 0.289 0.000 2.287 71 W HA 0.176 4.821 4.660 -0.025 0.000 0.313 71 W C 0.516 177.164 176.519 0.215 0.000 1.267 71 W CA -0.236 57.230 57.345 0.202 0.000 1.201 71 W CB 0.423 29.950 29.460 0.112 0.000 1.196 71 W HN 0.521 nan 8.180 nan 0.000 0.536 72 N N 1.839 120.753 118.700 0.356 0.000 2.604 72 N HA 0.773 5.498 4.740 -0.024 0.000 0.297 72 N C 0.647 176.297 175.510 0.234 0.000 1.266 72 N CA 0.102 53.298 53.050 0.243 0.000 0.961 72 N CB -0.074 38.495 38.487 0.137 0.000 1.166 72 N HN 0.682 nan 8.380 nan 0.000 0.601 73 G N -0.720 108.164 108.800 0.141 0.000 2.601 73 G HA2 -0.314 3.631 3.960 -0.024 0.000 0.252 73 G HA3 -0.314 3.631 3.960 -0.024 0.000 0.252 73 G C 0.607 175.538 174.900 0.052 0.000 1.294 73 G CA 0.522 45.672 45.100 0.083 0.000 0.912 73 G HN 0.657 nan 8.290 nan 0.000 0.574 74 M N -0.490 119.111 119.600 0.002 0.000 2.229 74 M HA -0.049 4.417 4.480 -0.024 0.000 0.264 74 M C 2.751 179.022 176.300 -0.049 0.000 1.063 74 M CA 1.739 57.016 55.300 -0.038 0.000 1.114 74 M CB -0.391 32.167 32.600 -0.070 0.000 1.387 74 M HN 0.365 nan 8.290 nan 0.000 0.420 75 V N 0.132 120.031 119.914 -0.025 0.000 2.295 75 V HA -0.194 3.911 4.120 -0.024 0.000 0.246 75 V C 2.547 178.530 176.094 -0.185 0.000 1.049 75 V CA 2.225 64.423 62.300 -0.169 0.000 1.024 75 V CB -1.566 30.133 31.823 -0.207 0.000 0.648 75 V HN 0.617 nan 8.190 nan 0.000 0.447 76 G N -1.013 107.818 108.800 0.052 0.000 2.422 76 G HA2 -0.231 3.715 3.960 -0.024 0.000 0.218 76 G HA3 -0.231 3.715 3.960 -0.024 0.000 0.218 76 G C 1.484 176.445 174.900 0.103 0.000 1.146 76 G CA 0.780 45.986 45.100 0.176 0.000 0.769 76 G HN 0.548 nan 8.290 nan 0.000 0.547 77 E N -0.185 120.049 120.200 0.057 0.000 2.077 77 E HA -0.059 4.276 4.350 -0.024 0.000 0.193 77 E C 2.564 179.126 176.600 -0.063 0.000 0.989 77 E CA 0.550 56.964 56.400 0.022 0.000 0.800 77 E CB -0.140 29.558 29.700 -0.003 0.000 0.746 77 E HN 0.407 nan 8.360 nan 0.000 0.452 78 L N 0.106 121.241 121.223 -0.146 0.000 2.027 78 L HA -0.178 4.147 4.340 -0.024 0.000 0.206 78 L C 2.469 179.177 176.870 -0.269 0.000 1.074 78 L CA 0.773 55.489 54.840 -0.206 0.000 0.745 78 L CB -0.475 41.427 42.059 -0.262 0.000 0.898 78 L HN 0.081 nan 8.230 nan 0.000 0.433 79 V N -1.002 118.662 119.914 -0.417 0.000 2.343 79 V HA -0.293 3.812 4.120 -0.024 0.000 0.247 79 V C 1.889 177.625 176.094 -0.597 0.000 1.051 79 V CA 1.755 63.687 62.300 -0.614 0.000 1.036 79 V CB -0.650 30.623 31.823 -0.917 0.000 0.654 79 V HN 0.361 nan 8.190 nan 0.000 0.451 80 Y N 0.333 120.612 120.300 -0.036 0.000 2.471 80 Y HA 0.451 4.987 4.550 -0.024 0.000 0.286 80 Y C 1.830 177.715 175.900 -0.026 0.000 1.188 80 Y CA 0.155 58.248 58.100 -0.013 0.000 1.286 80 Y CB -0.411 38.057 38.460 0.013 0.000 1.072 80 Y HN 0.311 nan 8.280 nan 0.000 0.517 81 G N 0.013 108.821 108.800 0.013 0.000 2.136 81 G HA2 -0.281 3.664 3.960 -0.024 0.000 0.242 81 G HA3 -0.281 3.664 3.960 -0.024 0.000 0.242 81 G C 1.254 176.156 174.900 0.005 0.000 0.989 81 G CA 0.360 45.456 45.100 -0.007 0.000 0.682 81 G HN 0.239 nan 8.290 nan 0.000 0.522 82 K N -0.297 120.115 120.400 0.020 0.000 2.305 82 K HA 0.501 4.807 4.320 -0.024 0.000 0.199 82 K C 1.225 177.817 176.600 -0.014 0.000 1.047 82 K CA 1.274 57.570 56.287 0.016 0.000 0.976 82 K CB 0.280 32.804 32.500 0.040 0.000 0.765 82 K HN 1.137 nan 8.250 nan 0.000 0.474 83 A N 0.728 123.525 122.820 -0.038 0.000 2.498 83 A HA 0.443 4.748 4.320 -0.024 0.000 0.298 83 A C -0.416 177.116 177.584 -0.087 0.000 1.075 83 A CA -0.651 51.351 52.037 -0.058 0.000 0.714 83 A CB 1.243 20.206 19.000 -0.062 0.000 1.299 83 A HN -0.075 nan 8.150 nan 0.000 0.407 84 D N -0.055 120.283 120.400 -0.103 0.000 2.327 84 D HA 0.205 4.830 4.640 -0.024 0.000 0.205 84 D C -0.023 176.182 176.300 -0.158 0.000 0.989 84 D CA 1.184 55.102 54.000 -0.137 0.000 0.873 84 D CB 0.744 41.444 40.800 -0.166 0.000 0.955 84 D HN 0.459 nan 8.370 nan 0.000 0.515 85 I N -0.119 120.366 120.570 -0.142 0.000 2.785 85 I HA 0.379 4.535 4.170 -0.024 0.000 0.293 85 I C -1.980 174.076 176.117 -0.102 0.000 1.446 85 I CA -0.756 60.464 61.300 -0.133 0.000 1.028 85 I CB 2.001 39.908 38.000 -0.154 0.000 1.349 85 I HN -0.209 nan 8.210 nan 0.000 0.438 86 A N 8.029 130.793 122.820 -0.093 0.000 2.271 86 A HA 0.780 5.085 4.320 -0.024 0.000 0.317 86 A C -0.854 176.713 177.584 -0.028 0.000 1.245 86 A CA -0.377 51.621 52.037 -0.066 0.000 0.857 86 A CB 0.474 19.433 19.000 -0.069 0.000 1.175 86 A HN 0.579 nan 8.150 nan 0.000 0.512 87 I N 2.704 123.249 120.570 -0.043 0.000 2.502 87 I HA 0.561 4.717 4.170 -0.024 0.000 0.276 87 I C 0.205 176.295 176.117 -0.044 0.000 1.057 87 I CA 0.137 61.407 61.300 -0.051 0.000 1.163 87 I CB 0.995 38.933 38.000 -0.103 0.000 1.288 87 I HN 0.779 nan 8.210 nan 0.000 0.479 88 A N 7.093 129.929 122.820 0.028 0.000 2.564 88 A HA 0.726 5.031 4.320 -0.024 0.000 0.291 88 A C -2.758 174.796 177.584 -0.049 0.000 1.102 88 A CA -1.014 51.007 52.037 -0.026 0.000 0.660 88 A CB 1.290 20.239 19.000 -0.085 0.000 1.283 88 A HN 0.282 nan 8.150 nan 0.000 0.430 89 P HA 0.222 nan 4.420 nan 0.000 0.235 89 P C -0.736 176.021 177.300 -0.906 0.000 1.720 89 P CA 0.338 62.600 63.100 -1.396 0.000 1.003 89 P CB -0.553 30.121 31.700 -1.711 0.000 1.968 90 L N 1.692 122.731 121.223 -0.306 0.000 2.262 90 L HA 0.346 4.672 4.340 -0.024 0.000 0.288 90 L C -0.006 176.963 176.870 0.164 0.000 1.035 90 L CA -0.069 54.818 54.840 0.078 0.000 0.820 90 L CB 0.882 43.083 42.059 0.237 0.000 1.204 90 L HN -0.103 nan 8.230 nan 0.000 0.424 91 T N 6.225 120.854 114.554 0.124 0.000 2.888 91 T HA 0.311 4.647 4.350 -0.024 0.000 0.301 91 T C 0.564 175.154 174.700 -0.184 0.000 1.001 91 T CA 0.088 62.214 62.100 0.042 0.000 1.147 91 T CB 0.023 68.888 68.868 -0.005 0.000 0.931 91 T HN 0.419 nan 8.240 nan 0.000 0.541 92 I N 4.430 124.703 120.570 -0.496 0.000 2.505 92 I HA 0.209 4.365 4.170 -0.024 0.000 0.287 92 I C 1.117 176.981 176.117 -0.421 0.000 1.104 92 I CA 0.032 60.771 61.300 -0.936 0.000 1.387 92 I CB -0.003 37.475 38.000 -0.870 0.000 1.404 92 I HN 0.711 nan 8.210 nan 0.000 0.528 93 T N 2.744 117.146 114.554 -0.255 0.000 2.896 93 T HA 0.325 4.660 4.350 -0.024 0.000 0.297 93 T C 0.432 175.141 174.700 0.014 0.000 1.108 93 T CA -0.905 61.156 62.100 -0.065 0.000 1.004 93 T CB 1.770 70.651 68.868 0.023 0.000 1.159 93 T HN 0.368 nan 8.240 nan 0.000 0.499 94 L N 2.625 123.860 121.223 0.020 0.000 1.989 94 L HA -0.032 4.294 4.340 -0.024 0.000 0.211 94 L C 2.669 179.596 176.870 0.094 0.000 1.071 94 L CA 2.675 57.541 54.840 0.043 0.000 0.749 94 L CB -0.950 41.123 42.059 0.023 0.000 0.890 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.445 117.544 119.914 0.125 0.000 2.407 95 V HA -0.207 3.899 4.120 -0.024 0.000 0.248 95 V C 2.570 178.805 176.094 0.236 0.000 1.055 95 V CA 1.862 64.282 62.300 0.201 0.000 1.049 95 V CB -1.088 30.876 31.823 0.234 0.000 0.662 95 V HN 0.465 nan 8.190 nan 0.000 0.455 96 R N 0.399 121.021 120.500 0.204 0.000 2.073 96 R HA -0.083 4.242 4.340 -0.024 0.000 0.229 96 R C 2.419 178.788 176.300 0.114 0.000 1.120 96 R CA 1.493 57.648 56.100 0.091 0.000 0.967 96 R CB -0.384 30.073 30.300 0.263 0.000 0.862 96 R HN 0.599 nan 8.270 nan 0.000 0.436 97 E N 1.519 121.881 120.200 0.270 0.000 2.160 97 E HA -0.200 4.135 4.350 -0.024 0.000 0.195 97 E C 1.315 177.958 176.600 0.071 0.000 0.991 97 E CA 1.451 57.995 56.400 0.241 0.000 0.810 97 E CB 0.049 29.871 29.700 0.204 0.000 0.742 97 E HN 0.315 nan 8.360 nan 0.000 0.466 98 E N -0.825 119.407 120.200 0.053 0.000 2.265 98 E HA -0.129 4.206 4.350 -0.024 0.000 0.196 98 E C 1.734 178.313 176.600 -0.034 0.000 0.996 98 E CA 1.342 57.756 56.400 0.024 0.000 0.832 98 E CB 0.185 29.923 29.700 0.062 0.000 0.756 98 E HN 0.406 nan 8.360 nan 0.000 0.491 99 V N -1.831 118.010 119.914 -0.121 0.000 3.612 99 V HA 0.279 4.384 4.120 -0.024 0.000 0.268 99 V C 0.640 176.540 176.094 -0.324 0.000 1.365 99 V CA -0.364 61.795 62.300 -0.235 0.000 1.044 99 V CB -0.218 31.385 31.823 -0.366 0.000 0.820 99 V HN 0.127 nan 8.190 nan 0.000 0.444 100 I N -2.476 117.891 120.570 -0.338 0.000 3.074 100 I HA 0.710 4.866 4.170 -0.024 0.000 0.310 100 I C -1.620 174.290 176.117 -0.345 0.000 1.153 100 I CA -0.750 60.310 61.300 -0.399 0.000 0.993 100 I CB 2.330 39.984 38.000 -0.577 0.000 1.237 100 I HN -0.175 nan 8.210 nan 0.000 0.443 101 D N 2.750 122.967 120.400 -0.306 0.000 2.255 101 D HA 0.525 5.150 4.640 -0.024 0.000 0.249 101 D C -1.247 174.883 176.300 -0.283 0.000 1.078 101 D CA 0.494 54.377 54.000 -0.195 0.000 0.896 101 D CB 1.525 42.257 40.800 -0.113 0.000 1.194 101 D HN 0.292 nan 8.370 nan 0.000 0.429 102 F N 0.533 120.468 119.950 -0.024 0.000 2.529 102 F HA 0.196 4.710 4.527 -0.021 0.000 0.320 102 F C 0.931 176.742 175.800 0.019 0.000 1.118 102 F CA -0.897 57.104 58.000 0.001 0.000 0.915 102 F CB 1.440 40.438 39.000 -0.003 0.000 1.161 102 F HN 0.144 nan 8.300 nan 0.000 0.445 103 S N 2.646 118.500 115.700 0.257 0.000 2.587 103 S HA 0.253 4.708 4.470 -0.024 0.000 0.260 103 S C 0.111 174.807 174.600 0.160 0.000 1.353 103 S CA -0.979 57.330 58.200 0.181 0.000 0.995 103 S CB 0.403 63.714 63.200 0.184 0.000 0.912 103 S HN 0.389 nan 8.310 nan 0.000 0.568 104 K N 1.501 121.962 120.400 0.103 0.000 2.494 104 K HA 0.200 4.505 4.320 -0.024 0.000 0.273 104 K C -2.433 174.212 176.600 0.076 0.000 0.970 104 K CA -1.540 54.782 56.287 0.060 0.000 0.963 104 K CB -0.889 31.637 32.500 0.042 0.000 0.913 104 K HN 0.485 nan 8.250 nan 0.000 0.502 105 P HA 0.008 nan 4.420 nan 0.000 0.269 105 P C 0.184 177.506 177.300 0.037 0.000 1.209 105 P CA 0.033 63.090 63.100 -0.071 0.000 0.776 105 P CB 0.138 31.732 31.700 -0.177 0.000 0.876 106 F N 0.042 120.039 119.950 0.079 0.000 2.720 106 F HA 0.534 5.048 4.527 -0.023 0.000 0.301 106 F C 0.351 176.221 175.800 0.116 0.000 1.103 106 F CA -0.214 57.857 58.000 0.118 0.000 1.291 106 F CB 0.261 39.373 39.000 0.186 0.000 1.086 106 F HN 0.102 nan 8.300 nan 0.000 0.592 107 M N 0.837 120.239 119.600 -0.330 0.000 2.365 107 M HA 0.486 4.952 4.480 -0.024 0.000 0.287 107 M C -1.414 174.599 176.300 -0.479 0.000 1.154 107 M CA -0.378 54.753 55.300 -0.281 0.000 0.941 107 M CB 2.152 34.653 32.600 -0.165 0.000 1.704 107 M HN -0.052 nan 8.290 nan 0.000 0.479 108 S N 4.857 120.338 115.700 -0.365 0.000 2.646 108 S HA 0.875 5.330 4.470 -0.024 0.000 0.276 108 S C -0.979 173.352 174.600 -0.450 0.000 1.222 108 S CA -0.829 57.137 58.200 -0.389 0.000 1.014 108 S CB 1.438 64.490 63.200 -0.247 0.000 0.991 108 S HN 0.604 nan 8.310 nan 0.000 0.533 109 L N -1.124 119.832 121.223 -0.445 0.000 2.671 109 L HA 0.973 5.298 4.340 -0.024 0.000 0.259 109 L C -0.509 176.184 176.870 -0.294 0.000 1.021 109 L CA -0.657 53.960 54.840 -0.372 0.000 0.871 109 L CB 1.019 42.793 42.059 -0.475 0.000 1.472 109 L HN 0.781 nan 8.230 nan 0.000 0.410 110 G N 0.426 109.087 108.800 -0.233 0.000 2.605 110 G HA2 0.663 4.609 3.960 -0.024 0.000 0.296 110 G HA3 0.663 4.609 3.960 -0.024 0.000 0.296 110 G C -0.775 173.974 174.900 -0.252 0.000 1.304 110 G CA -0.961 43.986 45.100 -0.255 0.000 0.941 110 G HN 0.678 nan 8.290 nan 0.000 0.475 111 I N 1.448 121.800 120.570 -0.364 0.000 2.775 111 I HA 0.237 4.393 4.170 -0.024 0.000 0.290 111 I C 0.940 176.910 176.117 -0.245 0.000 1.203 111 I CA 0.728 61.814 61.300 -0.356 0.000 1.433 111 I CB 0.783 38.400 38.000 -0.638 0.000 1.354 111 I HN 0.598 nan 8.210 nan 0.000 0.579 112 S N 6.165 121.775 115.700 -0.149 0.000 2.671 112 S HA 0.712 5.168 4.470 -0.024 0.000 0.277 112 S C -0.861 173.703 174.600 -0.059 0.000 1.165 112 S CA -0.996 57.154 58.200 -0.084 0.000 0.822 112 S CB 1.636 64.809 63.200 -0.045 0.000 1.150 112 S HN 0.392 nan 8.310 nan 0.000 0.479 113 I N 1.557 122.109 120.570 -0.030 0.000 2.378 113 I HA 0.412 4.567 4.170 -0.024 0.000 0.291 113 I C -0.314 175.808 176.117 0.009 0.000 0.992 113 I CA -0.517 60.766 61.300 -0.029 0.000 1.154 113 I CB 1.773 39.751 38.000 -0.037 0.000 1.315 113 I HN 0.697 nan 8.210 nan 0.000 0.448 114 M N 8.541 128.164 119.600 0.039 0.000 2.157 114 M HA 0.607 5.073 4.480 -0.024 0.000 0.354 114 M C -0.986 175.359 176.300 0.077 0.000 1.170 114 M CA -0.468 54.886 55.300 0.090 0.000 1.060 114 M CB 1.056 33.766 32.600 0.182 0.000 1.615 114 M HN 0.616 nan 8.290 nan 0.000 0.460 115 I N 1.225 121.832 120.570 0.062 0.000 2.740 115 I HA 0.575 4.730 4.170 -0.024 0.000 0.303 115 I C -0.778 175.378 176.117 0.065 0.000 1.044 115 I CA -1.148 60.184 61.300 0.054 0.000 1.064 115 I CB 1.761 39.778 38.000 0.028 0.000 1.249 115 I HN 0.702 nan 8.210 nan 0.000 0.433 116 K N 3.662 124.103 120.400 0.068 0.000 2.401 116 K HA 0.155 4.460 4.320 -0.024 0.000 0.278 116 K C -0.255 176.371 176.600 0.044 0.000 1.018 116 K CA -0.187 56.136 56.287 0.059 0.000 0.981 116 K CB 0.599 33.136 32.500 0.063 0.000 0.933 116 K HN 0.588 nan 8.250 nan 0.000 0.477 117 K N 2.129 122.551 120.400 0.038 0.000 2.524 117 K HA -0.081 4.224 4.320 -0.024 0.000 0.279 117 K C 0.844 177.460 176.600 0.026 0.000 0.993 117 K CA 1.227 57.532 56.287 0.030 0.000 1.030 117 K CB 0.204 32.720 32.500 0.026 0.000 0.891 117 K HN 0.973 nan 8.250 nan 0.000 0.488 118 G N 2.149 110.962 108.800 0.022 0.000 2.199 118 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.254 118 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.254 118 G C 0.249 175.159 174.900 0.018 0.000 0.982 118 G CA 0.220 45.331 45.100 0.018 0.000 0.632 118 G HN 0.597 nan 8.290 nan 0.000 0.529 119 T N 3.793 118.359 114.554 0.021 0.000 2.871 119 T HA 0.406 4.742 4.350 -0.024 0.000 0.296 119 T C -1.377 173.329 174.700 0.010 0.000 0.998 119 T CA 0.493 62.604 62.100 0.018 0.000 1.162 119 T CB 1.370 70.251 68.868 0.022 0.000 0.947 119 T HN 0.247 nan 8.240 nan 0.000 0.536 120 P HA 0.275 nan 4.420 nan 0.000 0.226 120 P C -0.861 176.435 177.300 -0.006 0.000 1.783 120 P CA -0.057 63.044 63.100 0.002 0.000 0.980 120 P CB -0.263 31.439 31.700 0.002 0.000 1.967 121 I N 1.219 121.784 120.570 -0.009 0.000 2.569 121 I HA 0.228 4.384 4.170 -0.024 0.000 0.290 121 I C 0.925 177.033 176.117 -0.016 0.000 1.088 121 I CA -0.570 60.717 61.300 -0.022 0.000 1.047 121 I CB 2.477 40.454 38.000 -0.039 0.000 1.237 121 I HN 0.060 nan 8.210 nan 0.000 0.421 122 E N 2.664 122.853 120.200 -0.017 0.000 2.508 122 E HA 0.128 4.464 4.350 -0.024 0.000 0.217 122 E C 0.052 176.648 176.600 -0.007 0.000 0.896 122 E CA 0.145 56.540 56.400 -0.009 0.000 1.118 122 E CB 1.245 30.942 29.700 -0.005 0.000 1.133 122 E HN 0.686 nan 8.360 nan 0.000 0.526 123 S N -1.185 114.507 115.700 -0.014 0.000 2.625 123 S HA 0.585 5.040 4.470 -0.024 0.000 0.271 123 S C 0.671 175.267 174.600 -0.008 0.000 1.161 123 S CA -0.300 57.901 58.200 0.002 0.000 0.820 123 S CB 1.432 64.639 63.200 0.012 0.000 1.137 123 S HN -0.023 nan 8.310 nan 0.000 0.470 124 A N 0.631 123.481 122.820 0.050 0.000 1.940 124 A HA -0.064 4.242 4.320 -0.024 0.000 0.219 124 A C 1.938 179.544 177.584 0.037 0.000 1.176 124 A CA 1.879 53.965 52.037 0.083 0.000 0.631 124 A CB -1.113 18.092 19.000 0.342 0.000 0.814 124 A HN 0.926 nan 8.150 nan 0.000 0.446 125 E N -0.183 120.037 120.200 0.034 0.000 2.051 125 E HA -0.241 4.094 4.350 -0.024 0.000 0.192 125 E C 1.401 177.990 176.600 -0.019 0.000 0.991 125 E CA 1.418 57.819 56.400 0.002 0.000 0.799 125 E CB -0.152 29.543 29.700 -0.009 0.000 0.748 125 E HN 0.556 nan 8.360 nan 0.000 0.449 126 D N 0.716 121.098 120.400 -0.029 0.000 2.106 126 D HA -0.207 4.418 4.640 -0.024 0.000 0.191 126 D C 2.139 178.395 176.300 -0.074 0.000 0.997 126 D CA 0.921 54.896 54.000 -0.042 0.000 0.834 126 D CB -0.504 40.272 40.800 -0.039 0.000 0.956 126 D HN 0.211 nan 8.370 nan 0.000 0.448 127 L N 0.893 122.030 121.223 -0.143 0.000 2.013 127 L HA -0.245 4.081 4.340 -0.024 0.000 0.212 127 L C 2.582 179.354 176.870 -0.164 0.000 1.073 127 L CA 1.773 56.441 54.840 -0.288 0.000 0.753 127 L CB -0.694 40.960 42.059 -0.675 0.000 0.890 127 L HN 0.132 nan 8.230 nan 0.000 0.432 128 S N -0.698 114.951 115.700 -0.085 0.000 2.419 128 S HA -0.175 4.281 4.470 -0.024 0.000 0.233 128 S C 1.633 176.252 174.600 0.032 0.000 1.016 128 S CA 0.847 59.079 58.200 0.052 0.000 0.974 128 S CB -0.264 62.989 63.200 0.089 0.000 0.786 128 S HN 0.398 nan 8.310 nan 0.000 0.492 129 K N 1.145 121.544 120.400 -0.001 0.000 2.469 129 K HA 0.177 4.482 4.320 -0.024 0.000 0.201 129 K C 0.062 176.652 176.600 -0.017 0.000 1.028 129 K CA -0.088 56.196 56.287 -0.006 0.000 1.170 129 K CB 0.186 32.681 32.500 -0.008 0.000 0.874 129 K HN 0.716 nan 8.250 nan 0.000 0.507 130 Q N -2.159 117.623 119.800 -0.029 0.000 2.590 130 Q HA 0.262 4.587 4.340 -0.024 0.000 0.295 130 Q C 0.089 176.037 176.000 -0.085 0.000 0.973 130 Q CA -0.869 54.910 55.803 -0.041 0.000 0.768 130 Q CB 1.108 29.830 28.738 -0.027 0.000 1.479 130 Q HN -0.027 nan 8.270 nan 0.000 0.419 131 T N -3.713 110.793 114.554 -0.080 0.000 2.992 131 T HA 0.142 4.477 4.350 -0.024 0.000 0.255 131 T C 1.101 175.759 174.700 -0.069 0.000 0.938 131 T CA 0.474 62.500 62.100 -0.124 0.000 0.895 131 T CB 0.037 68.856 68.868 -0.082 0.000 1.221 131 T HN 0.531 nan 8.240 nan 0.000 0.512 132 E N 2.049 122.232 120.200 -0.028 0.000 2.058 132 E HA 0.015 4.351 4.350 -0.024 0.000 0.194 132 E C 0.171 176.784 176.600 0.022 0.000 0.997 132 E CA 0.898 57.298 56.400 0.000 0.000 0.801 132 E CB -0.453 29.249 29.700 0.004 0.000 0.746 132 E HN 0.655 nan 8.360 nan 0.000 0.450 133 I N 1.339 121.925 120.570 0.027 0.000 2.312 133 I HA 0.294 4.450 4.170 -0.024 0.000 0.291 133 I C 0.169 176.346 176.117 0.100 0.000 1.031 133 I CA -0.711 60.630 61.300 0.068 0.000 1.293 133 I CB 1.354 39.386 38.000 0.054 0.000 1.403 133 I HN 0.085 nan 8.210 nan 0.000 0.484 134 A N 7.035 129.942 122.820 0.144 0.000 2.366 134 A HA 0.634 4.940 4.320 -0.024 0.000 0.249 134 A C -0.817 176.852 177.584 0.143 0.000 1.084 134 A CA 0.076 52.224 52.037 0.185 0.000 0.794 134 A CB 0.325 19.506 19.000 0.301 0.000 1.034 134 A HN 0.732 nan 8.150 nan 0.000 0.491 135 Y N -2.356 117.982 120.300 0.063 0.000 2.558 135 Y HA 0.712 5.250 4.550 -0.020 0.000 0.333 135 Y C -0.030 175.800 175.900 -0.116 0.000 1.125 135 Y CA -0.455 57.495 58.100 -0.251 0.000 1.039 135 Y CB 0.661 39.003 38.460 -0.196 0.000 1.331 135 Y HN 1.114 nan 8.280 nan 0.000 0.456 136 G N 0.214 109.008 108.800 -0.010 0.000 2.815 136 G HA2 0.679 4.625 3.960 -0.024 0.000 0.305 136 G HA3 0.679 4.625 3.960 -0.024 0.000 0.305 136 G C -1.224 173.759 174.900 0.139 0.000 1.277 136 G CA -0.401 44.645 45.100 -0.091 0.000 0.795 136 G HN 1.267 nan 8.290 nan 0.000 0.528 137 T N -2.669 112.061 114.554 0.293 0.000 2.812 137 T HA 0.631 4.967 4.350 -0.024 0.000 0.294 137 T C -0.930 174.133 174.700 0.606 0.000 1.159 137 T CA -0.603 61.729 62.100 0.386 0.000 1.008 137 T CB 1.542 70.657 68.868 0.411 0.000 1.289 137 T HN 0.978 nan 8.240 nan 0.000 0.514 138 L N 1.856 123.355 121.223 0.461 0.000 2.456 138 L HA 0.367 4.693 4.340 -0.024 0.000 0.272 138 L C -0.098 176.977 176.870 0.342 0.000 1.189 138 L CA 0.267 55.359 54.840 0.420 0.000 0.846 138 L CB -0.048 42.203 42.059 0.321 0.000 1.111 138 L HN 0.636 nan 8.230 nan 0.000 0.475 139 D N 2.597 123.167 120.400 0.283 0.000 2.362 139 D HA 0.126 4.752 4.640 -0.024 0.000 0.242 139 D C 0.511 176.907 176.300 0.160 0.000 1.132 139 D CA 0.520 54.618 54.000 0.163 0.000 0.907 139 D CB 1.079 41.955 40.800 0.126 0.000 1.195 139 D HN 0.700 nan 8.370 nan 0.000 0.429 140 S N -0.691 115.075 115.700 0.111 0.000 3.672 140 S HA -0.080 4.375 4.470 -0.024 0.000 0.319 140 S C 0.342 175.052 174.600 0.184 0.000 1.151 140 S CA 0.700 58.979 58.200 0.132 0.000 0.911 140 S CB -1.238 62.046 63.200 0.141 0.000 0.939 140 S HN 0.833 nan 8.310 nan 0.000 0.524 141 G N 0.455 109.338 108.800 0.139 0.000 2.827 141 G HA2 0.632 4.577 3.960 -0.024 0.000 0.296 141 G HA3 0.632 4.577 3.960 -0.024 0.000 0.296 141 G C 0.550 175.482 174.900 0.054 0.000 1.362 141 G CA 0.186 45.342 45.100 0.094 0.000 0.809 141 G HN 0.678 nan 8.290 nan 0.000 0.522 142 S N -1.192 114.509 115.700 0.001 0.000 2.423 142 S HA -0.081 4.374 4.470 -0.024 0.000 0.231 142 S C 2.005 176.617 174.600 0.021 0.000 1.014 142 S CA 2.168 60.372 58.200 0.007 0.000 0.965 142 S CB -0.449 62.732 63.200 -0.032 0.000 0.785 142 S HN 0.472 nan 8.310 nan 0.000 0.495 143 T N 2.228 116.795 114.554 0.021 0.000 2.737 143 T HA -0.013 4.322 4.350 -0.024 0.000 0.265 143 T C 1.750 176.619 174.700 0.281 0.000 1.038 143 T CA 1.510 63.664 62.100 0.091 0.000 1.144 143 T CB -0.280 68.630 68.868 0.070 0.000 0.866 143 T HN 0.523 nan 8.240 nan 0.000 0.434 144 K N 0.824 121.370 120.400 0.245 0.000 2.032 144 K HA -0.189 4.117 4.320 -0.024 0.000 0.209 144 K C 2.376 179.014 176.600 0.064 0.000 1.048 144 K CA 1.678 58.127 56.287 0.271 0.000 0.927 144 K CB -0.081 32.514 32.500 0.158 0.000 0.712 144 K HN 0.200 nan 8.250 nan 0.000 0.441 145 E N 0.174 120.373 120.200 -0.002 0.000 2.077 145 E HA -0.215 4.121 4.350 -0.024 0.000 0.193 145 E C 1.683 178.199 176.600 -0.140 0.000 0.989 145 E CA 1.384 57.717 56.400 -0.111 0.000 0.800 145 E CB -0.389 29.286 29.700 -0.042 0.000 0.746 145 E HN 0.374 nan 8.360 nan 0.000 0.452 146 F N -0.107 119.721 119.950 -0.203 0.000 2.063 146 F HA -0.262 4.254 4.527 -0.019 0.000 0.298 146 F C 1.688 177.253 175.800 -0.393 0.000 1.109 146 F CA 1.944 59.747 58.000 -0.327 0.000 1.212 146 F CB -0.482 38.247 39.000 -0.452 0.000 0.973 146 F HN 0.077 nan 8.300 nan 0.000 0.480 147 F N 0.517 120.423 119.950 -0.074 0.000 2.113 147 F HA -0.104 4.408 4.527 -0.026 0.000 0.297 147 F C 2.741 178.148 175.800 -0.655 0.000 1.103 147 F CA 1.856 59.772 58.000 -0.140 0.000 1.248 147 F CB -0.989 38.192 39.000 0.303 0.000 0.999 147 F HN -0.107 nan 8.300 nan 0.000 0.475 148 R N 0.425 120.257 120.500 -1.114 0.000 2.105 148 R HA -0.159 4.167 4.340 -0.024 0.000 0.239 148 R C 1.981 177.805 176.300 -0.794 0.000 1.135 148 R CA 1.402 56.414 56.100 -1.812 0.000 0.967 148 R CB -0.040 29.450 30.300 -1.350 0.000 0.861 148 R HN 0.066 nan 8.270 nan 0.000 0.442 149 R N 0.209 120.403 120.500 -0.509 0.000 2.276 149 R HA 0.114 4.440 4.340 -0.024 0.000 0.196 149 R C 0.673 176.803 176.300 -0.284 0.000 0.961 149 R CA 0.156 56.064 56.100 -0.320 0.000 1.024 149 R CB -0.151 29.995 30.300 -0.255 0.000 0.940 149 R HN 0.041 nan 8.270 nan 0.000 0.480 150 S N 1.197 116.684 115.700 -0.354 0.000 2.531 150 S HA 0.092 4.548 4.470 -0.024 0.000 0.279 150 S C 0.808 175.343 174.600 -0.110 0.000 1.305 150 S CA -0.166 57.851 58.200 -0.305 0.000 1.058 150 S CB 0.756 63.716 63.200 -0.401 0.000 0.899 150 S HN 0.144 nan 8.310 nan 0.000 0.493 151 K N 3.957 124.306 120.400 -0.085 0.000 2.404 151 K HA 0.268 4.574 4.320 -0.024 0.000 0.194 151 K C 0.017 176.601 176.600 -0.027 0.000 1.023 151 K CA 0.140 56.406 56.287 -0.035 0.000 1.094 151 K CB 0.098 32.576 32.500 -0.037 0.000 0.841 151 K HN 0.603 nan 8.250 nan 0.000 0.523 152 I N 1.711 122.259 120.570 -0.036 0.000 2.533 152 I HA -0.025 4.131 4.170 -0.024 0.000 0.284 152 I C 1.544 177.593 176.117 -0.114 0.000 1.109 152 I CA -0.288 60.953 61.300 -0.098 0.000 1.412 152 I CB 1.217 39.123 38.000 -0.158 0.000 1.396 152 I HN 0.125 nan 8.210 nan 0.000 0.543 153 A N 6.499 129.250 122.820 -0.115 0.000 1.883 153 A HA -0.156 4.149 4.320 -0.024 0.000 0.217 153 A C 2.262 179.820 177.584 -0.043 0.000 1.186 153 A CA 1.954 53.960 52.037 -0.052 0.000 0.624 153 A CB -0.645 18.328 19.000 -0.045 0.000 0.822 153 A HN 0.688 nan 8.150 nan 0.000 0.444 154 V N -0.804 119.004 119.914 -0.177 0.000 2.287 154 V HA -0.243 3.862 4.120 -0.024 0.000 0.248 154 V C 2.238 178.396 176.094 0.106 0.000 1.053 154 V CA 2.627 64.850 62.300 -0.130 0.000 1.027 154 V CB -0.743 30.914 31.823 -0.277 0.000 0.646 154 V HN 0.522 nan 8.190 nan 0.000 0.447 155 F N 0.500 120.576 119.950 0.209 0.000 2.367 155 F HA 0.042 4.552 4.527 -0.029 0.000 0.298 155 F C 2.297 178.332 175.800 0.391 0.000 1.094 155 F CA 1.129 59.340 58.000 0.351 0.000 1.409 155 F CB -1.160 37.906 39.000 0.110 0.000 1.064 155 F HN 0.296 nan 8.300 nan 0.000 0.528 156 D N 0.878 121.501 120.400 0.371 0.000 2.117 156 D HA -0.184 4.442 4.640 -0.024 0.000 0.198 156 D C 2.190 178.697 176.300 0.345 0.000 0.982 156 D CA 1.146 55.345 54.000 0.331 0.000 0.828 156 D CB -0.036 40.873 40.800 0.181 0.000 0.967 156 D HN 0.251 nan 8.370 nan 0.000 0.464 157 K N -0.347 120.215 120.400 0.271 0.000 2.026 157 K HA -0.131 4.174 4.320 -0.024 0.000 0.208 157 K C 2.461 179.259 176.600 0.330 0.000 1.048 157 K CA 1.223 57.652 56.287 0.237 0.000 0.929 157 K CB -0.074 32.526 32.500 0.166 0.000 0.713 157 K HN 0.108 nan 8.250 nan 0.000 0.439 158 M N -0.284 119.580 119.600 0.440 0.000 2.065 158 M HA -0.249 4.217 4.480 -0.024 0.000 0.259 158 M C 2.167 178.761 176.300 0.490 0.000 1.069 158 M CA 2.005 57.637 55.300 0.554 0.000 1.110 158 M CB -0.671 32.276 32.600 0.577 0.000 1.328 158 M HN 0.449 nan 8.290 nan 0.000 0.405 159 W N 1.337 122.843 121.300 0.344 0.000 2.335 159 W HA -0.231 4.414 4.660 -0.025 0.000 0.311 159 W C 1.872 178.499 176.519 0.180 0.000 1.213 159 W CA 2.037 59.543 57.345 0.268 0.000 1.274 159 W CB -0.492 29.154 29.460 0.311 0.000 1.148 159 W HN 0.220 nan 8.180 nan 0.000 0.498 160 T N 0.531 115.146 114.554 0.102 0.000 2.665 160 T HA -0.354 3.981 4.350 -0.024 0.000 0.268 160 T C 1.330 175.957 174.700 -0.121 0.000 1.035 160 T CA 2.287 64.352 62.100 -0.058 0.000 1.151 160 T CB -1.151 67.771 68.868 0.090 0.000 0.862 160 T HN 0.415 nan 8.240 nan 0.000 0.438 161 Y N 1.758 121.996 120.300 -0.103 0.000 2.089 161 Y HA -0.138 4.397 4.550 -0.025 0.000 0.282 161 Y C 2.351 178.081 175.900 -0.283 0.000 1.139 161 Y CA 1.373 59.372 58.100 -0.169 0.000 1.123 161 Y CB -0.600 37.770 38.460 -0.148 0.000 0.980 161 Y HN 0.115 nan 8.280 nan 0.000 0.493 162 M N 0.812 119.944 119.600 -0.779 0.000 2.149 162 M HA -0.212 4.253 4.480 -0.024 0.000 0.261 162 M C 2.277 178.227 176.300 -0.583 0.000 1.064 162 M CA 2.306 57.061 55.300 -0.908 0.000 1.102 162 M CB -0.452 31.872 32.600 -0.461 0.000 1.369 162 M HN 0.386 nan 8.290 nan 0.000 0.408 163 R N -0.640 119.481 120.500 -0.633 0.000 2.189 163 R HA -0.001 4.325 4.340 -0.024 0.000 0.223 163 R C 1.061 177.175 176.300 -0.310 0.000 1.092 163 R CA 1.526 57.291 56.100 -0.559 0.000 0.989 163 R CB -0.375 29.282 30.300 -1.070 0.000 0.876 163 R HN 0.138 nan 8.270 nan 0.000 0.457 164 S N -0.074 115.420 115.700 -0.343 0.000 2.629 164 S HA 0.359 4.814 4.470 -0.024 0.000 0.236 164 S C 0.227 174.681 174.600 -0.243 0.000 1.010 164 S CA -0.182 57.881 58.200 -0.228 0.000 0.981 164 S CB 1.168 64.267 63.200 -0.168 0.000 0.919 164 S HN 0.499 nan 8.310 nan 0.000 0.514 165 A N 2.296 124.870 122.820 -0.411 0.000 2.462 165 A HA 0.432 4.738 4.320 -0.024 0.000 0.243 165 A C 0.217 177.672 177.584 -0.214 0.000 1.076 165 A CA 0.169 51.959 52.037 -0.411 0.000 0.773 165 A CB 0.303 18.808 19.000 -0.826 0.000 1.010 165 A HN 0.306 nan 8.150 nan 0.000 0.493 166 E N 2.254 122.382 120.200 -0.119 0.000 2.256 166 E HA 0.418 4.754 4.350 -0.024 0.000 0.268 166 E C -2.243 174.330 176.600 -0.045 0.000 0.877 166 E CA -1.455 54.901 56.400 -0.072 0.000 0.757 166 E CB 1.331 31.003 29.700 -0.048 0.000 1.183 166 E HN 0.736 nan 8.360 nan 0.000 0.418 167 P HA 0.020 nan 4.420 nan 0.000 0.274 167 P C 0.076 177.327 177.300 -0.081 0.000 1.264 167 P CA -0.430 62.638 63.100 -0.053 0.000 0.795 167 P CB 0.494 32.164 31.700 -0.049 0.000 1.064 168 S N -0.782 114.880 115.700 -0.063 0.000 2.552 168 S HA 0.035 4.491 4.470 -0.024 0.000 0.289 168 S C 1.210 175.726 174.600 -0.141 0.000 1.304 168 S CA -0.289 57.872 58.200 -0.064 0.000 1.063 168 S CB -0.136 63.091 63.200 0.044 0.000 0.848 168 S HN 0.345 nan 8.310 nan 0.000 0.499 169 V N 3.344 123.066 119.914 -0.321 0.000 3.649 169 V HA 0.399 4.505 4.120 -0.024 0.000 0.275 169 V C 0.160 176.076 176.094 -0.298 0.000 1.281 169 V CA 0.036 62.157 62.300 -0.299 0.000 1.143 169 V CB -1.137 30.429 31.823 -0.428 0.000 0.892 169 V HN 0.608 nan 8.190 nan 0.000 0.441 170 F N 1.543 121.546 119.950 0.087 0.000 2.379 170 F HA 0.711 5.223 4.527 -0.025 0.000 0.332 170 F C 0.276 176.145 175.800 0.114 0.000 1.096 170 F CA -0.672 57.412 58.000 0.142 0.000 1.105 170 F CB 1.612 40.681 39.000 0.115 0.000 1.189 170 F HN 0.040 nan 8.300 nan 0.000 0.515 171 V N 0.462 120.584 119.914 0.348 0.000 3.001 171 V HA 0.585 4.690 4.120 -0.024 0.000 0.314 171 V C 0.474 176.694 176.094 0.210 0.000 1.099 171 V CA -1.021 61.394 62.300 0.192 0.000 0.989 171 V CB 2.155 34.035 31.823 0.094 0.000 1.040 171 V HN 0.834 nan 8.190 nan 0.000 0.434 172 R N 0.356 120.938 120.500 0.137 0.000 2.161 172 R HA 0.187 4.513 4.340 -0.024 0.000 0.213 172 R C 0.614 177.000 176.300 0.143 0.000 1.055 172 R CA 1.348 57.526 56.100 0.130 0.000 0.996 172 R CB 0.241 30.591 30.300 0.084 0.000 0.901 172 R HN 1.018 nan 8.270 nan 0.000 0.456 173 T N -5.082 109.552 114.554 0.132 0.000 2.896 173 T HA 0.206 4.541 4.350 -0.024 0.000 0.297 173 T C 0.806 175.603 174.700 0.163 0.000 1.108 173 T CA -0.785 61.405 62.100 0.149 0.000 1.004 173 T CB 1.947 70.872 68.868 0.095 0.000 1.159 173 T HN -0.170 nan 8.240 nan 0.000 0.499 174 T N 1.409 116.097 114.554 0.222 0.000 2.699 174 T HA -0.112 4.224 4.350 -0.024 0.000 0.268 174 T C 2.381 177.139 174.700 0.096 0.000 1.036 174 T CA 1.894 64.139 62.100 0.242 0.000 1.147 174 T CB -0.868 68.177 68.868 0.295 0.000 0.862 174 T HN 0.880 nan 8.240 nan 0.000 0.446 175 A N 1.196 124.065 122.820 0.082 0.000 1.978 175 A HA -0.153 4.152 4.320 -0.024 0.000 0.220 175 A C 2.211 179.782 177.584 -0.021 0.000 1.170 175 A CA 1.758 53.819 52.037 0.040 0.000 0.636 175 A CB -0.539 18.489 19.000 0.047 0.000 0.810 175 A HN 0.576 nan 8.150 nan 0.000 0.448 176 E N -0.925 119.253 120.200 -0.037 0.000 2.107 176 E HA -0.063 4.273 4.350 -0.024 0.000 0.191 176 E C 2.161 178.643 176.600 -0.197 0.000 0.982 176 E CA 0.656 57.006 56.400 -0.082 0.000 0.809 176 E CB -0.297 29.376 29.700 -0.045 0.000 0.756 176 E HN 0.606 nan 8.360 nan 0.000 0.459 177 G N 0.529 109.114 108.800 -0.358 0.000 2.418 177 G HA2 -0.236 3.709 3.960 -0.024 0.000 0.217 177 G HA3 -0.236 3.709 3.960 -0.024 0.000 0.217 177 G C 1.684 176.275 174.900 -0.516 0.000 1.158 177 G CA 0.763 45.349 45.100 -0.856 0.000 0.771 177 G HN 0.136 nan 8.290 nan 0.000 0.545 178 V N 1.549 121.295 119.914 -0.281 0.000 2.343 178 V HA -0.148 3.958 4.120 -0.024 0.000 0.247 178 V C 3.315 179.395 176.094 -0.024 0.000 1.051 178 V CA 2.076 64.348 62.300 -0.046 0.000 1.036 178 V CB -0.821 31.022 31.823 0.034 0.000 0.654 178 V HN 0.479 nan 8.190 nan 0.000 0.451 179 A N -0.269 122.518 122.820 -0.056 0.000 1.930 179 A HA -0.224 4.082 4.320 -0.024 0.000 0.217 179 A C 2.393 179.945 177.584 -0.054 0.000 1.175 179 A CA 1.873 53.886 52.037 -0.040 0.000 0.627 179 A CB -0.529 18.443 19.000 -0.046 0.000 0.815 179 A HN 0.475 nan 8.150 nan 0.000 0.443 180 R N -0.458 119.974 120.500 -0.114 0.000 2.081 180 R HA -0.090 4.236 4.340 -0.024 0.000 0.235 180 R C 1.958 178.271 176.300 0.022 0.000 1.131 180 R CA 1.608 57.606 56.100 -0.169 0.000 0.960 180 R CB -0.407 29.600 30.300 -0.489 0.000 0.856 180 R HN 0.305 nan 8.270 nan 0.000 0.436 181 V N 0.924 120.937 119.914 0.165 0.000 2.255 181 V HA -0.289 3.816 4.120 -0.024 0.000 0.247 181 V C 2.332 178.498 176.094 0.120 0.000 1.051 181 V CA 2.129 64.566 62.300 0.229 0.000 1.018 181 V CB -0.463 31.483 31.823 0.205 0.000 0.641 181 V HN 0.395 nan 8.190 nan 0.000 0.445 182 R N -0.239 120.302 120.500 0.069 0.000 2.152 182 R HA -0.128 4.197 4.340 -0.024 0.000 0.232 182 R C 2.031 178.350 176.300 0.033 0.000 1.117 182 R CA 1.148 57.276 56.100 0.045 0.000 0.981 182 R CB -0.150 30.168 30.300 0.030 0.000 0.870 182 R HN 0.378 nan 8.270 nan 0.000 0.451 183 K N -0.976 119.437 120.400 0.021 0.000 2.353 183 K HA 0.177 4.483 4.320 -0.024 0.000 0.195 183 K C 1.010 177.616 176.600 0.011 0.000 1.031 183 K CA 0.255 56.545 56.287 0.005 0.000 1.079 183 K CB 0.976 33.466 32.500 -0.017 0.000 0.857 183 K HN -0.115 nan 8.250 nan 0.000 0.535 184 S N 0.558 116.280 115.700 0.036 0.000 2.540 184 S HA 0.129 4.585 4.470 -0.024 0.000 0.218 184 S C -0.251 174.386 174.600 0.062 0.000 0.977 184 S CA -0.186 58.045 58.200 0.051 0.000 0.918 184 S CB 0.064 63.322 63.200 0.097 0.000 0.806 184 S HN 0.208 nan 8.310 nan 0.000 0.496 185 K N 0.226 120.658 120.400 0.053 0.000 3.192 185 K HA -0.193 4.112 4.320 -0.024 0.000 0.278 185 K C 0.748 177.379 176.600 0.052 0.000 1.164 185 K CA 0.288 56.602 56.287 0.044 0.000 0.816 185 K CB -2.079 30.440 32.500 0.033 0.000 1.256 185 K HN 0.593 nan 8.250 nan 0.000 0.497 186 G N -0.032 108.809 108.800 0.067 0.000 2.176 186 G HA2 -0.309 3.637 3.960 -0.024 0.000 0.253 186 G HA3 -0.309 3.637 3.960 -0.024 0.000 0.253 186 G C 0.543 175.490 174.900 0.079 0.000 0.979 186 G CA 0.542 45.681 45.100 0.066 0.000 0.641 186 G HN 0.176 nan 8.290 nan 0.000 0.530 187 K N -0.656 119.804 120.400 0.101 0.000 2.387 187 K HA 0.329 4.635 4.320 -0.024 0.000 0.198 187 K C -0.192 176.528 176.600 0.200 0.000 1.022 187 K CA -0.263 56.093 56.287 0.115 0.000 1.128 187 K CB 0.220 32.774 32.500 0.090 0.000 0.853 187 K HN 0.568 nan 8.250 nan 0.000 0.523 188 Y N 0.117 120.453 120.300 0.059 0.000 2.406 188 Y HA 0.517 5.054 4.550 -0.022 0.000 0.340 188 Y C -1.360 174.609 175.900 0.115 0.000 0.975 188 Y CA -1.403 56.748 58.100 0.085 0.000 1.056 188 Y CB 1.582 40.076 38.460 0.057 0.000 1.210 188 Y HN -0.027 nan 8.280 nan 0.000 0.448 189 A N 5.015 127.575 122.820 -0.434 0.000 2.350 189 A HA 0.600 4.906 4.320 -0.024 0.000 0.324 189 A C -2.376 174.938 177.584 -0.450 0.000 1.118 189 A CA -0.557 51.314 52.037 -0.278 0.000 0.783 189 A CB 0.709 19.630 19.000 -0.131 0.000 1.236 189 A HN 0.692 nan 8.150 nan 0.000 0.457 190 Y N 2.250 122.393 120.300 -0.262 0.000 2.328 190 Y HA 0.573 5.109 4.550 -0.023 0.000 0.337 190 Y C -0.825 175.065 175.900 -0.016 0.000 0.966 190 Y CA -1.186 56.846 58.100 -0.113 0.000 1.136 190 Y CB 1.192 39.715 38.460 0.104 0.000 1.170 190 Y HN 0.547 nan 8.280 nan 0.000 0.470 191 L N 8.315 129.299 121.223 -0.400 0.000 2.278 191 L HA 0.505 4.831 4.340 -0.024 0.000 0.287 191 L C -0.535 176.004 176.870 -0.551 0.000 1.072 191 L CA -0.247 54.403 54.840 -0.318 0.000 0.819 191 L CB 0.247 42.260 42.059 -0.077 0.000 1.176 191 L HN 0.653 nan 8.230 nan 0.000 0.435 192 L N -0.062 120.946 121.223 -0.358 0.000 2.600 192 L HA 0.628 4.953 4.340 -0.024 0.000 0.257 192 L C -0.884 175.927 176.870 -0.099 0.000 1.048 192 L CA -1.050 53.632 54.840 -0.263 0.000 0.869 192 L CB 1.906 43.836 42.059 -0.217 0.000 1.482 192 L HN 0.323 nan 8.230 nan 0.000 0.408 193 E N 0.589 120.768 120.200 -0.035 0.000 2.373 193 E HA 0.110 4.446 4.350 -0.024 0.000 0.267 193 E C 0.813 177.445 176.600 0.054 0.000 1.032 193 E CA 0.442 56.831 56.400 -0.018 0.000 0.889 193 E CB 1.373 31.093 29.700 0.033 0.000 0.984 193 E HN 0.764 nan 8.360 nan 0.000 0.425 194 S N 1.497 117.201 115.700 0.006 0.000 2.400 194 S HA -0.237 4.218 4.470 -0.024 0.000 0.232 194 S C 1.935 176.628 174.600 0.156 0.000 1.025 194 S CA 1.703 59.932 58.200 0.048 0.000 0.993 194 S CB -0.743 62.447 63.200 -0.017 0.000 0.808 194 S HN 0.715 nan 8.310 nan 0.000 0.478 195 T N 0.955 115.617 114.554 0.180 0.000 2.684 195 T HA -0.101 4.234 4.350 -0.024 0.000 0.267 195 T C 1.786 176.854 174.700 0.612 0.000 1.036 195 T CA 1.673 63.994 62.100 0.369 0.000 1.148 195 T CB -0.636 68.495 68.868 0.438 0.000 0.863 195 T HN 0.309 nan 8.240 nan 0.000 0.436 196 M N 1.727 121.609 119.600 0.470 0.000 2.099 196 M HA 0.046 4.511 4.480 -0.024 0.000 0.262 196 M C 2.467 178.977 176.300 0.349 0.000 1.067 196 M CA 1.197 56.745 55.300 0.414 0.000 1.124 196 M CB -0.716 32.094 32.600 0.351 0.000 1.353 196 M HN 0.177 nan 8.290 nan 0.000 0.410 197 N N 0.524 119.389 118.700 0.276 0.000 2.061 197 N HA -0.201 4.524 4.740 -0.024 0.000 0.193 197 N C 1.503 177.151 175.510 0.230 0.000 1.030 197 N CA 1.745 54.926 53.050 0.219 0.000 0.856 197 N CB -0.073 38.505 38.487 0.152 0.000 1.023 197 N HN 0.460 nan 8.380 nan 0.000 0.424 198 E N -1.515 118.867 120.200 0.303 0.000 2.152 198 E HA -0.173 4.163 4.350 -0.024 0.000 0.192 198 E C 1.587 178.410 176.600 0.372 0.000 0.983 198 E CA 0.556 57.167 56.400 0.352 0.000 0.818 198 E CB -0.160 29.797 29.700 0.428 0.000 0.758 198 E HN 0.460 nan 8.360 nan 0.000 0.467 199 Y N 1.297 121.721 120.300 0.206 0.000 2.133 199 Y HA -0.194 4.339 4.550 -0.028 0.000 0.287 199 Y C 1.854 177.712 175.900 -0.070 0.000 1.134 199 Y CA 1.548 59.536 58.100 -0.187 0.000 1.133 199 Y CB -0.231 37.898 38.460 -0.552 0.000 0.987 199 Y HN -0.080 nan 8.280 nan 0.000 0.502 200 I N 0.442 120.967 120.570 -0.076 0.000 2.286 200 I HA -0.279 3.877 4.170 -0.024 0.000 0.248 200 I C 2.415 178.468 176.117 -0.108 0.000 1.115 200 I CA 1.847 63.070 61.300 -0.129 0.000 1.392 200 I CB -0.599 37.449 38.000 0.080 0.000 1.065 200 I HN 0.292 nan 8.210 nan 0.000 0.418 201 E N 0.700 120.894 120.200 -0.010 0.000 2.209 201 E HA -0.229 4.107 4.350 -0.024 0.000 0.196 201 E C 1.479 178.072 176.600 -0.012 0.000 0.993 201 E CA 0.932 57.345 56.400 0.022 0.000 0.819 201 E CB 0.205 29.957 29.700 0.087 0.000 0.745 201 E HN 0.427 nan 8.360 nan 0.000 0.477 202 Q N 0.267 120.022 119.800 -0.075 0.000 2.204 202 Q HA 0.122 4.447 4.340 -0.024 0.000 0.209 202 Q C -0.444 175.451 176.000 -0.175 0.000 0.861 202 Q CA 0.154 55.915 55.803 -0.071 0.000 0.971 202 Q CB 0.686 29.442 28.738 0.029 0.000 1.095 202 Q HN 0.013 nan 8.270 nan 0.000 0.486 203 R N 0.602 120.965 120.500 -0.229 0.000 2.589 203 R HA 0.392 4.718 4.340 -0.024 0.000 0.293 203 R C 0.054 176.296 176.300 -0.097 0.000 0.963 203 R CA -0.678 55.297 56.100 -0.210 0.000 0.905 203 R CB 1.204 31.325 30.300 -0.298 0.000 1.144 203 R HN -0.048 nan 8.270 nan 0.000 0.459 204 K N 2.900 123.264 120.400 -0.060 0.000 2.469 204 K HA 0.027 4.332 4.320 -0.024 0.000 0.274 204 K C -1.214 175.373 176.600 -0.022 0.000 0.983 204 K CA -0.826 55.444 56.287 -0.028 0.000 0.974 204 K CB 0.459 32.950 32.500 -0.015 0.000 0.913 204 K HN 0.326 nan 8.250 nan 0.000 0.493 205 P HA 0.023 nan 4.420 nan 0.000 0.247 205 P C -0.633 176.666 177.300 -0.001 0.000 1.225 205 P CA 0.107 63.206 63.100 -0.002 0.000 0.768 205 P CB -0.338 31.365 31.700 0.005 0.000 1.020 206 c N 1.106 119.701 118.600 -0.008 0.000 4.235 206 c HA -0.114 4.442 4.570 -0.024 0.000 0.301 206 c C 1.071 175.167 174.090 0.010 0.000 1.409 206 c CA 0.834 57.162 56.329 -0.002 0.000 2.024 206 c CB -3.116 39.395 42.510 0.001 0.000 1.286 206 c HN 0.513 nan 8.230 nan 0.000 0.746 207 D N -0.456 119.953 120.400 0.015 0.000 2.431 207 D HA 0.173 4.799 4.640 -0.024 0.000 0.213 207 D C 0.565 176.886 176.300 0.034 0.000 1.130 207 D CA 0.800 54.814 54.000 0.023 0.000 0.834 207 D CB 0.067 40.881 40.800 0.023 0.000 0.985 207 D HN 0.709 nan 8.370 nan 0.000 0.504 208 T N -2.879 111.697 114.554 0.037 0.000 2.930 208 T HA 0.705 5.040 4.350 -0.024 0.000 0.290 208 T C -0.376 174.355 174.700 0.051 0.000 1.052 208 T CA -0.938 61.193 62.100 0.052 0.000 1.017 208 T CB 2.498 71.408 68.868 0.069 0.000 1.137 208 T HN 0.051 nan 8.240 nan 0.000 0.511 209 M N 1.330 120.964 119.600 0.057 0.000 2.484 209 M HA 0.445 4.911 4.480 -0.024 0.000 0.289 209 M C -1.309 175.027 176.300 0.060 0.000 1.206 209 M CA -0.803 54.530 55.300 0.055 0.000 0.892 209 M CB 2.499 35.124 32.600 0.041 0.000 1.712 209 M HN 0.840 nan 8.290 nan 0.000 0.462 210 K N 3.615 124.053 120.400 0.064 0.000 2.297 210 K HA 0.518 4.823 4.320 -0.024 0.000 0.286 210 K C -1.287 175.334 176.600 0.036 0.000 1.053 210 K CA -0.436 55.885 56.287 0.056 0.000 0.940 210 K CB 0.577 33.118 32.500 0.069 0.000 1.019 210 K HN 0.539 nan 8.250 nan 0.000 0.475 211 V N 1.055 120.983 119.914 0.023 0.000 2.555 211 V HA 0.847 4.952 4.120 -0.024 0.000 0.302 211 V C 0.258 176.356 176.094 0.007 0.000 1.038 211 V CA 0.041 62.349 62.300 0.013 0.000 0.887 211 V CB 0.667 32.495 31.823 0.007 0.000 0.991 211 V HN 1.087 nan 8.190 nan 0.000 0.434 212 G N 2.619 111.423 108.800 0.007 0.000 2.782 212 G HA2 0.296 4.241 3.960 -0.024 0.000 0.228 212 G HA3 0.296 4.241 3.960 -0.024 0.000 0.228 212 G C 0.228 175.130 174.900 0.003 0.000 1.372 212 G CA -0.079 45.024 45.100 0.006 0.000 0.862 212 G HN 2.028 nan 8.290 nan 0.000 0.547 213 G N -0.567 108.236 108.800 0.005 0.000 2.562 213 G HA2 0.515 4.461 3.960 -0.024 0.000 0.275 213 G HA3 0.515 4.461 3.960 -0.024 0.000 0.275 213 G C 0.086 174.976 174.900 -0.017 0.000 1.196 213 G CA -0.115 44.983 45.100 -0.004 0.000 0.908 213 G HN 0.818 nan 8.290 nan 0.000 0.524 214 N N -0.738 117.937 118.700 -0.042 0.000 2.525 214 N HA 0.146 4.872 4.740 -0.024 0.000 0.271 214 N C 1.034 176.486 175.510 -0.096 0.000 1.194 214 N CA -0.626 52.370 53.050 -0.089 0.000 0.964 214 N CB 1.616 40.036 38.487 -0.112 0.000 1.126 214 N HN 0.136 nan 8.380 nan 0.000 0.452 215 L N 0.536 121.641 121.223 -0.195 0.000 2.341 215 L HA 0.074 4.399 4.340 -0.024 0.000 0.214 215 L C 0.596 177.315 176.870 -0.250 0.000 1.115 215 L CA 1.093 55.801 54.840 -0.219 0.000 0.820 215 L CB -0.655 41.067 42.059 -0.561 0.000 0.944 215 L HN 0.669 nan 8.230 nan 0.000 0.452 216 D N -3.741 116.461 120.400 -0.330 0.000 2.664 216 D HA 0.412 5.037 4.640 -0.024 0.000 0.292 216 D C -0.827 175.353 176.300 -0.201 0.000 1.214 216 D CA -0.718 53.136 54.000 -0.243 0.000 0.932 216 D CB 1.460 42.051 40.800 -0.348 0.000 1.420 216 D HN -0.264 nan 8.370 nan 0.000 0.471 217 S N -1.088 114.517 115.700 -0.158 0.000 2.614 217 S HA 0.691 5.147 4.470 -0.024 0.000 0.288 217 S C -1.030 173.466 174.600 -0.174 0.000 1.137 217 S CA -0.627 57.476 58.200 -0.162 0.000 0.992 217 S CB 0.352 63.480 63.200 -0.119 0.000 1.026 217 S HN 0.743 nan 8.310 nan 0.000 0.486 218 K N 2.301 122.566 120.400 -0.225 0.000 2.410 218 K HA 0.775 5.080 4.320 -0.024 0.000 0.261 218 K C -0.424 175.979 176.600 -0.329 0.000 0.847 218 K CA -1.088 55.053 56.287 -0.244 0.000 0.673 218 K CB 0.436 32.797 32.500 -0.231 0.000 1.377 218 K HN 0.732 nan 8.250 nan 0.000 0.330 219 G N -0.440 108.136 108.800 -0.374 0.000 2.660 219 G HA2 0.554 4.500 3.960 -0.024 0.000 0.290 219 G HA3 0.554 4.500 3.960 -0.024 0.000 0.290 219 G C -2.063 172.550 174.900 -0.478 0.000 1.432 219 G CA -0.692 44.112 45.100 -0.493 0.000 0.807 219 G HN 0.278 nan 8.290 nan 0.000 0.485 220 Y N -0.226 119.756 120.300 -0.530 0.000 2.334 220 Y HA 0.682 5.221 4.550 -0.018 0.000 0.328 220 Y C 0.928 176.475 175.900 -0.589 0.000 1.130 220 Y CA -0.927 56.803 58.100 -0.617 0.000 1.163 220 Y CB 1.903 39.787 38.460 -0.959 0.000 1.207 220 Y HN 0.702 nan 8.280 nan 0.000 0.471 221 G N 2.165 110.985 108.800 0.035 0.000 2.519 221 G HA2 0.628 4.573 3.960 -0.024 0.000 0.307 221 G HA3 0.628 4.573 3.960 -0.024 0.000 0.307 221 G C -1.208 174.049 174.900 0.596 0.000 1.266 221 G CA -0.977 44.307 45.100 0.307 0.000 0.970 221 G HN 0.580 nan 8.290 nan 0.000 0.481 222 I N 1.401 122.294 120.570 0.538 0.000 2.471 222 I HA 0.386 4.541 4.170 -0.024 0.000 0.286 222 I C 0.827 177.052 176.117 0.180 0.000 1.079 222 I CA -0.077 61.413 61.300 0.316 0.000 1.398 222 I CB 1.334 39.443 38.000 0.181 0.000 1.403 222 I HN 0.497 nan 8.210 nan 0.000 0.530 223 A N 5.169 128.000 122.820 0.018 0.000 2.325 223 A HA 0.853 5.158 4.320 -0.024 0.000 0.333 223 A C -0.119 177.342 177.584 -0.206 0.000 1.155 223 A CA -0.405 51.476 52.037 -0.260 0.000 0.814 223 A CB 1.129 19.818 19.000 -0.517 0.000 1.206 223 A HN 0.713 nan 8.150 nan 0.000 0.482 224 T N -0.374 114.032 114.554 -0.246 0.000 2.901 224 T HA 0.740 5.075 4.350 -0.024 0.000 0.293 224 T C -3.167 171.393 174.700 -0.233 0.000 1.084 224 T CA -2.072 59.912 62.100 -0.193 0.000 1.008 224 T CB 1.439 70.226 68.868 -0.134 0.000 1.170 224 T HN 0.311 nan 8.240 nan 0.000 0.509 225 P HA 0.236 nan 4.420 nan 0.000 0.269 225 P C -0.539 176.657 177.300 -0.174 0.000 1.209 225 P CA -0.555 62.424 63.100 -0.202 0.000 0.776 225 P CB 0.391 31.993 31.700 -0.164 0.000 0.876 226 K N 1.962 122.256 120.400 -0.177 0.000 2.436 226 K HA 0.252 4.557 4.320 -0.024 0.000 0.282 226 K C 1.148 177.691 176.600 -0.096 0.000 1.044 226 K CA 1.018 57.222 56.287 -0.138 0.000 1.028 226 K CB -0.869 31.550 32.500 -0.134 0.000 0.919 226 K HN 0.747 nan 8.250 nan 0.000 0.474 227 G N 2.139 110.893 108.800 -0.076 0.000 2.176 227 G HA2 -0.308 3.638 3.960 -0.024 0.000 0.253 227 G HA3 -0.308 3.638 3.960 -0.024 0.000 0.253 227 G C 0.148 175.015 174.900 -0.054 0.000 0.979 227 G CA 0.365 45.432 45.100 -0.055 0.000 0.641 227 G HN 0.725 nan 8.290 nan 0.000 0.530 228 S N 0.476 116.133 115.700 -0.071 0.000 2.558 228 S HA 0.412 4.867 4.470 -0.024 0.000 0.288 228 S C 1.904 176.474 174.600 -0.050 0.000 1.318 228 S CA 0.989 59.148 58.200 -0.069 0.000 1.056 228 S CB 0.768 63.913 63.200 -0.092 0.000 0.853 228 S HN 1.530 nan 8.310 nan 0.000 0.505 229 S N 4.777 120.453 115.700 -0.041 0.000 2.561 229 S HA 0.059 4.515 4.470 -0.024 0.000 0.225 229 S C 1.663 176.253 174.600 -0.017 0.000 0.977 229 S CA 0.143 58.329 58.200 -0.023 0.000 0.926 229 S CB -0.393 62.797 63.200 -0.017 0.000 0.769 229 S HN 0.732 nan 8.310 nan 0.000 0.533 230 L N 1.202 122.402 121.223 -0.039 0.000 2.201 230 L HA 0.031 4.356 4.340 -0.024 0.000 0.212 230 L C 2.782 179.652 176.870 -0.001 0.000 1.105 230 L CA 0.973 55.795 54.840 -0.030 0.000 0.775 230 L CB -1.003 40.996 42.059 -0.099 0.000 0.913 230 L HN 0.547 nan 8.230 nan 0.000 0.440 231 G N -0.575 108.216 108.800 -0.015 0.000 2.459 231 G HA2 -0.267 3.678 3.960 -0.024 0.000 0.217 231 G HA3 -0.267 3.678 3.960 -0.024 0.000 0.217 231 G C 1.501 176.415 174.900 0.023 0.000 1.183 231 G CA 1.304 46.403 45.100 -0.002 0.000 0.776 231 G HN 0.276 nan 8.290 nan 0.000 0.552 232 T N 2.376 116.942 114.554 0.020 0.000 2.580 232 T HA -0.108 4.227 4.350 -0.024 0.000 0.265 232 T C 0.289 175.013 174.700 0.040 0.000 1.063 232 T CA 1.860 63.977 62.100 0.028 0.000 1.170 232 T CB -1.148 67.733 68.868 0.021 0.000 0.863 232 T HN 0.293 nan 8.240 nan 0.000 0.418 233 P HA 0.006 nan 4.420 nan 0.000 0.216 233 P C 1.695 179.040 177.300 0.075 0.000 1.150 233 P CA 0.658 63.798 63.100 0.066 0.000 0.837 233 P CB -0.330 31.422 31.700 0.088 0.000 0.786 234 V N 0.673 120.639 119.914 0.087 0.000 2.295 234 V HA -0.256 3.850 4.120 -0.024 0.000 0.246 234 V C 2.583 178.716 176.094 0.065 0.000 1.049 234 V CA 2.383 64.737 62.300 0.089 0.000 1.024 234 V CB -1.588 30.292 31.823 0.095 0.000 0.648 234 V HN 0.166 nan 8.190 nan 0.000 0.447 235 N N 0.268 119.005 118.700 0.062 0.000 2.069 235 N HA -0.166 4.560 4.740 -0.024 0.000 0.191 235 N C 1.679 177.214 175.510 0.042 0.000 1.031 235 N CA 1.767 54.853 53.050 0.061 0.000 0.852 235 N CB -0.324 38.196 38.487 0.055 0.000 1.018 235 N HN 0.447 nan 8.380 nan 0.000 0.423 236 L N -0.312 120.931 121.223 0.032 0.000 2.046 236 L HA -0.119 4.206 4.340 -0.024 0.000 0.208 236 L C 2.484 179.350 176.870 -0.007 0.000 1.077 236 L CA 1.274 56.124 54.840 0.017 0.000 0.747 236 L CB -0.746 41.327 42.059 0.023 0.000 0.896 236 L HN 0.254 nan 8.230 nan 0.000 0.432 237 A N -0.185 122.631 122.820 -0.007 0.000 1.902 237 A HA -0.155 4.150 4.320 -0.024 0.000 0.217 237 A C 2.349 179.880 177.584 -0.088 0.000 1.181 237 A CA 1.833 53.829 52.037 -0.069 0.000 0.623 237 A CB -0.854 18.132 19.000 -0.024 0.000 0.818 237 A HN 0.192 nan 8.150 nan 0.000 0.443 238 V N 0.211 120.117 119.914 -0.014 0.000 2.343 238 V HA -0.268 3.837 4.120 -0.024 0.000 0.247 238 V C 2.569 178.675 176.094 0.019 0.000 1.051 238 V CA 1.995 64.312 62.300 0.027 0.000 1.036 238 V CB -0.759 31.130 31.823 0.109 0.000 0.654 238 V HN 0.569 nan 8.190 nan 0.000 0.451 239 L N -0.207 121.022 121.223 0.010 0.000 2.056 239 L HA -0.202 4.123 4.340 -0.024 0.000 0.207 239 L C 2.566 179.422 176.870 -0.023 0.000 1.078 239 L CA 2.028 56.870 54.840 0.004 0.000 0.749 239 L CB -0.667 41.397 42.059 0.007 0.000 0.901 239 L HN 0.333 nan 8.230 nan 0.000 0.433 240 K N 0.947 121.312 120.400 -0.059 0.000 2.009 240 K HA -0.187 4.119 4.320 -0.024 0.000 0.210 240 K C 2.136 178.667 176.600 -0.114 0.000 1.049 240 K CA 1.459 57.689 56.287 -0.095 0.000 0.929 240 K CB -0.160 32.247 32.500 -0.155 0.000 0.714 240 K HN 0.183 nan 8.250 nan 0.000 0.440 241 L N 0.711 121.844 121.223 -0.150 0.000 2.083 241 L HA -0.168 4.157 4.340 -0.024 0.000 0.209 241 L C 2.743 179.599 176.870 -0.024 0.000 1.083 241 L CA 1.303 56.075 54.840 -0.113 0.000 0.752 241 L CB -0.630 41.360 42.059 -0.116 0.000 0.899 241 L HN 0.353 nan 8.230 nan 0.000 0.433 242 S N 0.191 115.892 115.700 0.002 0.000 2.353 242 S HA -0.246 4.210 4.470 -0.024 0.000 0.222 242 S C 1.859 176.468 174.600 0.015 0.000 1.035 242 S CA 1.769 59.988 58.200 0.031 0.000 1.025 242 S CB -0.145 63.078 63.200 0.039 0.000 0.902 242 S HN 0.467 nan 8.310 nan 0.000 0.440 243 E N 0.117 120.317 120.200 -0.000 0.000 2.274 243 E HA -0.068 4.267 4.350 -0.024 0.000 0.194 243 E C 2.172 178.772 176.600 0.001 0.000 0.996 243 E CA 0.761 57.161 56.400 0.000 0.000 0.840 243 E CB -0.058 29.639 29.700 -0.004 0.000 0.772 243 E HN 0.660 nan 8.360 nan 0.000 0.491 244 Q N -0.749 119.047 119.800 -0.005 0.000 2.444 244 Q HA 0.047 4.373 4.340 -0.024 0.000 0.206 244 Q C 1.002 177.011 176.000 0.015 0.000 0.948 244 Q CA 0.433 56.237 55.803 0.003 0.000 0.946 244 Q CB 0.705 29.440 28.738 -0.005 0.000 1.027 244 Q HN 0.382 nan 8.270 nan 0.000 0.513 245 G N 0.172 108.984 108.800 0.021 0.000 2.148 245 G HA2 -0.293 3.652 3.960 -0.024 0.000 0.254 245 G HA3 -0.293 3.652 3.960 -0.024 0.000 0.254 245 G C 0.806 175.734 174.900 0.047 0.000 0.981 245 G CA 0.415 45.536 45.100 0.035 0.000 0.670 245 G HN 0.289 nan 8.290 nan 0.000 0.528 246 V N 0.680 120.616 119.914 0.036 0.000 2.358 246 V HA -0.136 3.969 4.120 -0.024 0.000 0.246 246 V C 2.920 179.055 176.094 0.067 0.000 1.047 246 V CA 2.272 64.595 62.300 0.038 0.000 1.035 246 V CB -0.449 31.379 31.823 0.008 0.000 0.658 246 V HN 0.524 nan 8.190 nan 0.000 0.452 247 L N -0.313 120.964 121.223 0.089 0.000 2.083 247 L HA -0.163 4.162 4.340 -0.024 0.000 0.209 247 L C 2.380 179.379 176.870 0.216 0.000 1.083 247 L CA 1.540 56.488 54.840 0.180 0.000 0.752 247 L CB -0.851 41.338 42.059 0.217 0.000 0.899 247 L HN 0.360 nan 8.230 nan 0.000 0.433 248 D N 0.426 120.909 120.400 0.139 0.000 2.097 248 D HA -0.158 4.467 4.640 -0.024 0.000 0.197 248 D C 2.157 178.547 176.300 0.149 0.000 0.984 248 D CA 1.081 55.157 54.000 0.126 0.000 0.826 248 D CB -0.069 40.779 40.800 0.079 0.000 0.973 248 D HN 0.290 nan 8.370 nan 0.000 0.460 249 K N 0.512 120.987 120.400 0.124 0.000 2.044 249 K HA -0.120 4.185 4.320 -0.024 0.000 0.210 249 K C 2.399 179.097 176.600 0.163 0.000 1.049 249 K CA 0.745 57.102 56.287 0.116 0.000 0.927 249 K CB -0.260 32.286 32.500 0.077 0.000 0.713 249 K HN 0.170 nan 8.250 nan 0.000 0.443 250 L N 0.729 122.081 121.223 0.214 0.000 2.093 250 L HA -0.193 4.132 4.340 -0.024 0.000 0.208 250 L C 2.576 179.833 176.870 0.645 0.000 1.085 250 L CA 1.174 56.220 54.840 0.343 0.000 0.755 250 L CB -0.356 41.750 42.059 0.079 0.000 0.904 250 L HN 0.168 nan 8.230 nan 0.000 0.435 251 K N 0.714 121.449 120.400 0.559 0.000 2.025 251 K HA -0.222 4.084 4.320 -0.024 0.000 0.207 251 K C 1.924 178.749 176.600 0.375 0.000 1.049 251 K CA 1.802 58.307 56.287 0.364 0.000 0.933 251 K CB -0.112 32.376 32.500 -0.021 0.000 0.714 251 K HN 0.077 nan 8.250 nan 0.000 0.438 252 N N 0.779 119.666 118.700 0.311 0.000 2.061 252 N HA -0.235 4.490 4.740 -0.024 0.000 0.193 252 N C 1.563 177.208 175.510 0.225 0.000 1.030 252 N CA 1.811 55.052 53.050 0.319 0.000 0.856 252 N CB -0.091 38.531 38.487 0.225 0.000 1.023 252 N HN 0.264 nan 8.380 nan 0.000 0.424 253 K N -0.835 119.636 120.400 0.119 0.000 2.020 253 K HA -0.184 4.121 4.320 -0.024 0.000 0.212 253 K C 1.486 177.951 176.600 -0.225 0.000 1.050 253 K CA 1.900 58.098 56.287 -0.148 0.000 0.929 253 K CB -0.336 31.960 32.500 -0.340 0.000 0.714 253 K HN 0.360 nan 8.250 nan 0.000 0.443 254 W N -1.319 120.137 121.300 0.260 0.000 2.942 254 W HA 0.096 4.739 4.660 -0.028 0.000 0.263 254 W C 1.856 178.365 176.519 -0.018 0.000 1.296 254 W CA -0.694 56.724 57.345 0.121 0.000 1.504 254 W CB 0.148 29.672 29.460 0.107 0.000 1.096 254 W HN 0.202 nan 8.180 nan 0.000 0.639 255 W N -2.251 119.048 121.300 -0.001 0.000 2.780 255 W HA -0.007 4.641 4.660 -0.018 0.000 0.272 255 W C 1.319 177.628 176.519 -0.350 0.000 1.116 255 W CA 0.777 57.922 57.345 -0.334 0.000 1.600 255 W CB -0.500 28.271 29.460 -1.149 0.000 1.086 255 W HN -0.120 nan 8.180 nan 0.000 0.584 256 Y N -0.192 120.322 120.300 0.356 0.000 2.607 256 Y HA 0.056 4.598 4.550 -0.015 0.000 0.276 256 Y C 1.917 177.885 175.900 0.114 0.000 1.117 256 Y CA 0.049 58.273 58.100 0.207 0.000 1.273 256 Y CB -0.965 37.604 38.460 0.182 0.000 1.282 256 Y HN -0.256 nan 8.280 nan 0.000 0.514 257 D N 0.789 121.311 120.400 0.203 0.000 2.144 257 D HA -0.126 4.500 4.640 -0.024 0.000 0.199 257 D C 1.529 177.856 176.300 0.044 0.000 0.984 257 D CA 1.297 55.347 54.000 0.083 0.000 0.834 257 D CB -0.091 40.712 40.800 0.006 0.000 0.955 257 D HN 0.226 nan 8.370 nan 0.000 0.465 258 K N 0.684 121.110 120.400 0.044 0.000 2.525 258 K HA 0.073 4.378 4.320 -0.024 0.000 0.192 258 K C 0.924 177.547 176.600 0.040 0.000 1.029 258 K CA -0.057 56.254 56.287 0.040 0.000 1.029 258 K CB 0.018 32.569 32.500 0.085 0.000 0.814 258 K HN 0.034 nan 8.250 nan 0.000 0.503 259 G N 1.786 110.629 108.800 0.071 0.000 2.178 259 G HA2 -0.153 3.792 3.960 -0.024 0.000 0.244 259 G HA3 -0.153 3.792 3.960 -0.024 0.000 0.244 259 G C 0.113 175.029 174.900 0.026 0.000 1.213 259 G CA 0.013 45.150 45.100 0.060 0.000 0.912 259 G HN 0.312 nan 8.290 nan 0.000 0.474 260 E N 0.997 121.193 120.200 -0.007 0.000 2.498 260 E HA 0.072 4.408 4.350 -0.024 0.000 0.203 260 E C 0.584 177.184 176.600 -0.000 0.000 1.013 260 E CA -0.093 56.303 56.400 -0.008 0.000 0.927 260 E CB 0.600 30.283 29.700 -0.028 0.000 1.012 260 E HN 0.464 nan 8.360 nan 0.000 0.482 261 c N 0.883 119.489 118.600 0.010 0.000 2.976 261 c HA 0.529 5.084 4.570 -0.024 0.000 0.274 261 c C 0.893 174.997 174.090 0.022 0.000 1.487 261 c CA -0.173 56.163 56.329 0.012 0.000 1.789 261 c CB -0.445 42.071 42.510 0.010 0.000 2.771 261 c HN 0.534 nan 8.230 nan 0.000 0.551 262 G N 0.890 109.705 108.800 0.025 0.000 2.479 262 G HA2 0.419 4.365 3.960 -0.024 0.000 0.686 262 G HA3 0.419 4.365 3.960 -0.024 0.000 0.686 262 G C -0.249 174.673 174.900 0.036 0.000 1.295 262 G CA -0.347 44.768 45.100 0.026 0.000 0.922 262 G HN 0.769 nan 8.290 nan 0.000 0.582 263 A N 0.000 122.837 122.820 0.028 0.000 2.254 263 A HA 0.000 4.305 4.320 -0.024 0.000 0.244 263 A CA 0.000 52.053 52.037 0.027 0.000 0.836 263 A CB 0.000 19.009 19.000 0.015 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486