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 3l0g_1_A DATA FIRST_RESID 3 DATA SEQUENCE ISFSEIIHNA LKEDLGDKGD ITTNSILINE KVNFAINTRE NLVVCGIPIL DATA SEQUENCE EEVFNMNKEH VKYEIHKKDG DITGKNSTLV SGEALAIYLL PIERVILNFI DATA SEQUENCE QHASGIASIT RQFVDEVSGT KVKIRSTRKT TPGLRMLDKY SVCIGGGESY DATA SEQUENCE RDNLCDGVLI KDNHIASCGS ITLAIQRLRK NLKNEYIAIE CDNISQVEES DATA SEQUENCE LSNNVDMILL DNMSISEIKK AVDIVNGKSV LEVSGCVNIR NVRNIALTGV DATA SEQUENCE DYISIGCITN SFQNKDIGLD IE 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.718 176.117 -0.665 0.000 1.063 3 I CA 0.000 61.031 61.300 -0.448 0.000 1.566 3 I CB 0.000 37.675 38.000 -0.541 0.000 1.214 4 S N 4.514 119.917 115.700 -0.494 0.000 2.513 4 S HA 0.567 5.036 4.470 -0.000 0.000 0.276 4 S C -0.159 174.154 174.600 -0.478 0.000 1.254 4 S CA -0.092 57.854 58.200 -0.424 0.000 1.053 4 S CB 0.428 63.505 63.200 -0.206 0.000 0.958 4 S HN 0.411 nan 8.310 nan 0.000 0.491 5 F N 2.629 122.484 119.950 -0.159 0.000 2.654 5 F HA 0.319 4.846 4.527 -0.000 0.000 0.303 5 F C 2.084 177.794 175.800 -0.149 0.000 1.099 5 F CA -0.414 57.470 58.000 -0.194 0.000 1.270 5 F CB -0.374 38.442 39.000 -0.306 0.000 1.024 5 F HN 0.502 nan 8.300 nan 0.000 0.548 6 S N 0.154 115.870 115.700 0.027 0.000 2.368 6 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 6 S C 2.067 176.707 174.600 0.066 0.000 1.030 6 S CA 1.680 59.897 58.200 0.028 0.000 0.999 6 S CB -0.090 63.107 63.200 -0.005 0.000 0.844 6 S HN 0.391 nan 8.310 nan 0.000 0.459 7 E N 1.735 121.970 120.200 0.058 0.000 2.072 7 E HA -0.081 4.268 4.350 -0.000 0.000 0.190 7 E C 1.986 178.673 176.600 0.146 0.000 0.982 7 E CA 1.106 57.561 56.400 0.091 0.000 0.803 7 E CB -0.425 29.304 29.700 0.049 0.000 0.755 7 E HN 0.688 nan 8.360 nan 0.000 0.453 8 I N -1.481 119.169 120.570 0.133 0.000 2.264 8 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 8 I C 2.175 178.449 176.117 0.261 0.000 1.111 8 I CA 1.257 62.670 61.300 0.188 0.000 1.382 8 I CB -0.436 37.685 38.000 0.200 0.000 1.060 8 I HN 0.033 nan 8.210 nan 0.000 0.418 9 I N 1.172 121.815 120.570 0.123 0.000 2.179 9 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 9 I C 2.824 179.045 176.117 0.174 0.000 1.088 9 I CA 2.040 63.420 61.300 0.132 0.000 1.357 9 I CB -0.651 37.345 38.000 -0.007 0.000 1.051 9 I HN 0.350 nan 8.210 nan 0.000 0.409 10 H N 1.092 120.208 119.070 0.078 0.000 2.352 10 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 10 H C 1.950 177.317 175.328 0.064 0.000 1.097 10 H CA 2.329 58.414 56.048 0.061 0.000 1.311 10 H CB -0.124 29.663 29.762 0.041 0.000 1.377 10 H HN 0.345 nan 8.280 nan 0.000 0.504 11 N N -0.693 118.064 118.700 0.094 0.000 2.216 11 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 11 N C 1.962 177.461 175.510 -0.018 0.000 1.017 11 N CA 0.608 53.679 53.050 0.036 0.000 0.861 11 N CB -0.033 38.513 38.487 0.098 0.000 0.986 11 N HN 0.420 nan 8.380 nan 0.000 0.428 12 A N 1.201 124.041 122.820 0.034 0.000 1.898 12 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 12 A C 2.110 179.662 177.584 -0.053 0.000 1.181 12 A CA 0.971 52.988 52.037 -0.034 0.000 0.620 12 A CB -0.680 18.292 19.000 -0.047 0.000 0.819 12 A HN 0.149 nan 8.150 nan 0.000 0.442 13 L N -0.609 120.592 121.223 -0.037 0.000 2.017 13 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 13 L C 2.628 179.427 176.870 -0.118 0.000 1.073 13 L CA 2.000 56.798 54.840 -0.069 0.000 0.745 13 L CB -0.443 41.576 42.059 -0.065 0.000 0.894 13 L HN 0.465 nan 8.230 nan 0.000 0.432 14 K N 0.710 120.988 120.400 -0.203 0.000 2.009 14 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 14 K C 2.042 178.584 176.600 -0.097 0.000 1.049 14 K CA 2.041 58.218 56.287 -0.184 0.000 0.929 14 K CB -0.102 32.256 32.500 -0.235 0.000 0.714 14 K HN 0.504 nan 8.250 nan 0.000 0.440 15 E N -0.473 119.677 120.200 -0.082 0.000 2.204 15 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 15 E C 1.277 177.841 176.600 -0.060 0.000 0.990 15 E CA 1.572 57.935 56.400 -0.061 0.000 0.821 15 E CB -0.060 29.604 29.700 -0.060 0.000 0.750 15 E HN 0.297 nan 8.360 nan 0.000 0.477 16 D N -0.020 120.340 120.400 -0.066 0.000 2.338 16 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 16 D C 1.647 177.917 176.300 -0.049 0.000 0.997 16 D CA 0.462 54.426 54.000 -0.059 0.000 0.880 16 D CB 0.346 41.108 40.800 -0.064 0.000 0.980 16 D HN 0.219 nan 8.370 nan 0.000 0.509 17 L N -1.194 119.998 121.223 -0.051 0.000 2.672 17 L HA 0.357 4.697 4.340 -0.000 0.000 0.236 17 L C 1.658 178.505 176.870 -0.037 0.000 1.092 17 L CA 0.155 54.970 54.840 -0.042 0.000 0.887 17 L CB 0.103 42.140 42.059 -0.037 0.000 1.168 17 L HN 0.089 nan 8.230 nan 0.000 0.502 18 G N 1.149 109.924 108.800 -0.042 0.000 2.661 18 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.327 18 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.327 18 G C 0.455 175.343 174.900 -0.020 0.000 1.320 18 G CA 1.009 46.090 45.100 -0.031 0.000 0.997 18 G HN 0.269 nan 8.290 nan 0.000 0.543 19 D N 0.207 120.599 120.400 -0.013 0.000 2.323 19 D HA 0.269 4.909 4.640 -0.000 0.000 0.218 19 D C 2.786 179.081 176.300 -0.009 0.000 0.973 19 D CA 2.131 56.128 54.000 -0.005 0.000 0.890 19 D CB -0.286 40.513 40.800 -0.001 0.000 1.011 19 D HN 0.695 nan 8.370 nan 0.000 0.499 20 K N 1.090 121.482 120.400 -0.014 0.000 2.432 20 K HA 0.324 4.644 4.320 -0.000 0.000 0.196 20 K C 1.294 177.879 176.600 -0.025 0.000 1.038 20 K CA 0.998 57.275 56.287 -0.018 0.000 0.986 20 K CB -0.919 31.570 32.500 -0.018 0.000 0.782 20 K HN 0.370 nan 8.250 nan 0.000 0.485 21 G N 0.285 109.070 108.800 -0.026 0.000 2.645 21 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 21 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 21 G C -0.628 174.247 174.900 -0.041 0.000 1.322 21 G CA 0.077 45.156 45.100 -0.035 0.000 0.898 21 G HN 0.615 nan 8.290 nan 0.000 0.573 22 D N 1.007 121.375 120.400 -0.053 0.000 2.453 22 D HA 0.359 4.999 4.640 -0.000 0.000 0.223 22 D C 1.984 178.252 176.300 -0.054 0.000 1.183 22 D CA 0.003 53.971 54.000 -0.053 0.000 0.933 22 D CB -0.243 40.520 40.800 -0.061 0.000 1.038 22 D HN 0.730 nan 8.370 nan 0.000 0.513 23 I N 0.543 121.087 120.570 -0.043 0.000 2.493 23 I HA -0.124 4.046 4.170 -0.000 0.000 0.254 23 I C 1.384 177.477 176.117 -0.039 0.000 1.160 23 I CA 0.583 61.860 61.300 -0.039 0.000 1.445 23 I CB -0.282 37.700 38.000 -0.031 0.000 1.086 23 I HN 0.065 nan 8.210 nan 0.000 0.433 24 T N 0.836 115.367 114.554 -0.038 0.000 2.732 24 T HA -0.104 4.245 4.350 -0.000 0.000 0.261 24 T C 1.900 176.575 174.700 -0.042 0.000 1.040 24 T CA 2.172 64.251 62.100 -0.035 0.000 1.145 24 T CB -0.500 68.350 68.868 -0.031 0.000 0.866 24 T HN 0.411 nan 8.240 nan 0.000 0.427 25 T N 2.712 117.235 114.554 -0.052 0.000 2.708 25 T HA -0.093 4.256 4.350 -0.000 0.000 0.266 25 T C 1.983 176.637 174.700 -0.077 0.000 1.037 25 T CA 1.039 63.100 62.100 -0.065 0.000 1.146 25 T CB -0.417 68.403 68.868 -0.080 0.000 0.865 25 T HN 0.257 nan 8.240 nan 0.000 0.435 26 N N 1.067 119.716 118.700 -0.084 0.000 2.443 26 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 26 N C 1.730 177.203 175.510 -0.062 0.000 1.037 26 N CA 0.588 53.585 53.050 -0.089 0.000 0.896 26 N CB -0.218 38.217 38.487 -0.087 0.000 0.959 26 N HN 0.260 nan 8.380 nan 0.000 0.442 27 S N -0.283 115.387 115.700 -0.049 0.000 2.524 27 S HA 0.284 4.754 4.470 -0.000 0.000 0.216 27 S C 1.689 176.270 174.600 -0.032 0.000 0.987 27 S CA -0.023 58.156 58.200 -0.036 0.000 0.909 27 S CB 0.603 63.786 63.200 -0.030 0.000 0.781 27 S HN 0.259 nan 8.310 nan 0.000 0.521 28 I N -0.054 120.495 120.570 -0.035 0.000 3.883 28 I HA 0.270 4.440 4.170 -0.000 0.000 0.305 28 I C -0.134 175.966 176.117 -0.029 0.000 1.247 28 I CA 0.472 61.755 61.300 -0.028 0.000 1.350 28 I CB 0.454 38.439 38.000 -0.025 0.000 1.194 28 I HN 0.053 nan 8.210 nan 0.000 0.441 29 L N 0.146 121.344 121.223 -0.041 0.000 2.341 29 L HA 0.508 4.848 4.340 -0.000 0.000 0.267 29 L C 0.060 176.901 176.870 -0.048 0.000 1.009 29 L CA -0.322 54.494 54.840 -0.040 0.000 0.819 29 L CB 2.715 44.745 42.059 -0.047 0.000 1.323 29 L HN -0.018 nan 8.230 nan 0.000 0.425 30 I N -0.096 120.455 120.570 -0.032 0.000 3.694 30 I HA 0.154 4.324 4.170 -0.000 0.000 0.259 30 I C 0.657 176.770 176.117 -0.006 0.000 1.070 30 I CA -0.174 61.109 61.300 -0.028 0.000 1.833 30 I CB 0.324 38.317 38.000 -0.012 0.000 1.648 30 I HN 0.538 nan 8.210 nan 0.000 0.431 31 N N 1.173 119.882 118.700 0.015 0.000 2.203 31 N HA 0.135 4.875 4.740 -0.000 0.000 0.207 31 N C -0.465 175.071 175.510 0.043 0.000 1.130 31 N CA 0.061 53.136 53.050 0.041 0.000 0.861 31 N CB 0.418 38.931 38.487 0.043 0.000 1.005 31 N HN 0.261 nan 8.380 nan 0.000 0.507 32 E N 1.333 121.550 120.200 0.029 0.000 2.465 32 E HA 0.021 4.371 4.350 -0.000 0.000 0.260 32 E C -0.153 176.477 176.600 0.050 0.000 0.980 32 E CA 0.782 57.202 56.400 0.033 0.000 0.927 32 E CB 0.667 30.380 29.700 0.022 0.000 0.934 32 E HN 0.024 nan 8.360 nan 0.000 0.459 33 K N 1.484 121.918 120.400 0.057 0.000 2.207 33 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 33 K C -1.006 175.638 176.600 0.074 0.000 0.941 33 K CA -0.921 55.410 56.287 0.073 0.000 0.825 33 K CB 1.569 34.111 32.500 0.071 0.000 1.119 33 K HN 0.354 nan 8.250 nan 0.000 0.430 34 V N -0.539 119.436 119.914 0.102 0.000 2.876 34 V HA 0.495 4.614 4.120 -0.000 0.000 0.312 34 V C -0.726 175.462 176.094 0.157 0.000 1.085 34 V CA -1.224 61.145 62.300 0.115 0.000 0.945 34 V CB 1.831 33.726 31.823 0.120 0.000 1.017 34 V HN 0.605 nan 8.190 nan 0.000 0.428 35 N N 3.004 121.773 118.700 0.115 0.000 2.514 35 N HA 0.662 5.402 4.740 -0.000 0.000 0.277 35 N C -0.733 174.874 175.510 0.161 0.000 1.126 35 N CA -0.020 53.077 53.050 0.078 0.000 0.978 35 N CB 1.470 39.969 38.487 0.019 0.000 1.106 35 N HN 0.865 nan 8.380 nan 0.000 0.461 36 F N -0.927 119.052 119.950 0.048 0.000 2.629 36 F HA 0.889 5.416 4.527 -0.000 0.000 0.316 36 F C -1.152 174.699 175.800 0.084 0.000 1.081 36 F CA -1.407 56.630 58.000 0.061 0.000 0.954 36 F CB 1.261 40.301 39.000 0.066 0.000 1.337 36 F HN 0.412 nan 8.300 nan 0.000 0.474 37 A N 2.687 125.674 122.820 0.279 0.000 2.427 37 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 37 A C -1.577 176.178 177.584 0.284 0.000 1.036 37 A CA -0.670 51.482 52.037 0.191 0.000 0.701 37 A CB 1.138 20.176 19.000 0.063 0.000 1.250 37 A HN 0.695 nan 8.150 nan 0.000 0.412 38 I N 3.445 124.192 120.570 0.295 0.000 2.281 38 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 38 I C -0.590 175.610 176.117 0.138 0.000 1.085 38 I CA -0.235 61.196 61.300 0.218 0.000 1.257 38 I CB -0.079 38.056 38.000 0.226 0.000 1.430 38 I HN 0.479 nan 8.210 nan 0.000 0.489 39 N N 4.176 122.937 118.700 0.102 0.000 2.362 39 N HA 0.274 5.014 4.740 -0.000 0.000 0.298 39 N C 0.123 175.666 175.510 0.056 0.000 1.048 39 N CA -0.374 52.716 53.050 0.066 0.000 0.858 39 N CB 2.195 40.712 38.487 0.050 0.000 1.218 39 N HN 0.514 nan 8.380 nan 0.000 0.488 40 T N -0.642 113.940 114.554 0.046 0.000 2.901 40 T HA 0.257 4.607 4.350 -0.000 0.000 0.301 40 T C 0.908 175.627 174.700 0.032 0.000 1.012 40 T CA -0.220 61.905 62.100 0.041 0.000 1.135 40 T CB 0.924 69.814 68.868 0.038 0.000 0.936 40 T HN 0.251 nan 8.240 nan 0.000 0.539 41 R N 1.123 121.642 120.500 0.031 0.000 2.334 41 R HA 0.287 4.627 4.340 -0.000 0.000 0.216 41 R C 0.508 176.821 176.300 0.022 0.000 0.905 41 R CA 0.066 56.181 56.100 0.025 0.000 1.064 41 R CB -0.068 30.247 30.300 0.024 0.000 1.046 41 R HN 0.966 nan 8.270 nan 0.000 0.508 42 E N -2.015 118.200 120.200 0.024 0.000 2.429 42 E HA 0.287 4.637 4.350 -0.000 0.000 0.280 42 E C -1.332 175.282 176.600 0.023 0.000 1.068 42 E CA -1.090 55.323 56.400 0.022 0.000 0.837 42 E CB 0.302 30.015 29.700 0.023 0.000 1.357 42 E HN -0.250 nan 8.360 nan 0.000 0.455 43 N N 0.436 119.148 118.700 0.020 0.000 2.458 43 N HA 0.388 5.128 4.740 -0.000 0.000 0.258 43 N C -0.529 174.996 175.510 0.024 0.000 1.219 43 N CA 0.299 53.361 53.050 0.020 0.000 0.902 43 N CB 0.165 38.661 38.487 0.014 0.000 1.076 43 N HN 0.531 nan 8.380 nan 0.000 0.455 44 L N -2.196 119.042 121.223 0.025 0.000 2.838 44 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 44 L C -1.012 175.872 176.870 0.023 0.000 1.040 44 L CA -1.211 53.645 54.840 0.027 0.000 0.906 44 L CB 0.862 42.942 42.059 0.035 0.000 1.501 44 L HN 0.059 nan 8.230 nan 0.000 0.407 45 V N 1.630 121.556 119.914 0.019 0.000 2.408 45 V HA 0.399 4.519 4.120 -0.000 0.000 0.267 45 V C 0.349 176.453 176.094 0.017 0.000 1.047 45 V CA -0.580 61.728 62.300 0.012 0.000 0.937 45 V CB 1.155 32.977 31.823 -0.002 0.000 0.999 45 V HN 0.570 nan 8.190 nan 0.000 0.472 46 V N 4.687 124.617 119.914 0.027 0.000 2.655 46 V HA 0.211 4.330 4.120 -0.000 0.000 0.300 46 V C 0.278 176.394 176.094 0.037 0.000 1.044 46 V CA 0.130 62.454 62.300 0.040 0.000 1.095 46 V CB 0.996 32.850 31.823 0.052 0.000 0.952 46 V HN 1.041 nan 8.190 nan 0.000 0.485 47 C N 3.667 122.997 119.300 0.051 0.000 3.090 47 C HA 0.707 5.166 4.460 -0.000 0.000 0.347 47 C C 0.748 175.793 174.990 0.091 0.000 1.147 47 C CA 0.334 59.397 59.018 0.074 0.000 1.305 47 C CB 0.883 28.642 27.740 0.031 0.000 1.692 47 C HN 1.428 nan 8.230 nan 0.000 0.506 48 G N 4.480 113.352 108.800 0.121 0.000 2.179 48 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.220 48 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.220 48 G C 0.624 175.493 174.900 -0.052 0.000 0.990 48 G CA 0.343 45.432 45.100 -0.017 0.000 0.646 48 G HN 0.706 nan 8.290 nan 0.000 0.517 49 I N 1.466 122.048 120.570 0.021 0.000 2.194 49 I HA -0.107 4.063 4.170 -0.000 0.000 0.246 49 I C 0.291 176.389 176.117 -0.031 0.000 1.093 49 I CA 1.931 63.232 61.300 0.001 0.000 1.355 49 I CB -2.007 36.027 38.000 0.057 0.000 1.046 49 I HN 0.146 nan 8.210 nan 0.000 0.413 50 P HA -0.093 nan 4.420 nan 0.000 0.220 50 P C 2.132 179.396 177.300 -0.060 0.000 1.148 50 P CA 1.239 64.348 63.100 0.016 0.000 0.803 50 P CB 0.050 31.807 31.700 0.095 0.000 0.782 51 I N -1.139 119.305 120.570 -0.211 0.000 2.202 51 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 51 I C 2.364 178.297 176.117 -0.307 0.000 1.091 51 I CA 1.042 62.132 61.300 -0.349 0.000 1.368 51 I CB -0.609 36.982 38.000 -0.683 0.000 1.058 51 I HN -0.079 nan 8.210 nan 0.000 0.410 52 L N 0.952 121.984 121.223 -0.318 0.000 2.013 52 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 52 L C 2.480 179.013 176.870 -0.562 0.000 1.073 52 L CA 1.867 56.404 54.840 -0.506 0.000 0.753 52 L CB -0.330 41.452 42.059 -0.461 0.000 0.890 52 L HN 0.236 nan 8.230 nan 0.000 0.432 53 E N -0.341 119.677 120.200 -0.302 0.000 2.058 53 E HA -0.317 4.032 4.350 -0.000 0.000 0.194 53 E C 2.073 178.644 176.600 -0.048 0.000 0.997 53 E CA 1.666 57.979 56.400 -0.145 0.000 0.801 53 E CB -0.164 29.567 29.700 0.052 0.000 0.746 53 E HN 0.631 nan 8.360 nan 0.000 0.450 54 E N 0.643 120.806 120.200 -0.061 0.000 2.072 54 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 54 E C 2.126 178.719 176.600 -0.011 0.000 0.985 54 E CA 0.942 57.334 56.400 -0.013 0.000 0.801 54 E CB 0.207 29.898 29.700 -0.015 0.000 0.750 54 E HN 0.037 nan 8.360 nan 0.000 0.452 55 V N 0.798 120.659 119.914 -0.089 0.000 2.261 55 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 55 V C 2.176 178.331 176.094 0.102 0.000 1.047 55 V CA 1.687 63.964 62.300 -0.039 0.000 1.015 55 V CB -0.656 31.096 31.823 -0.119 0.000 0.642 55 V HN 0.307 nan 8.190 nan 0.000 0.446 56 F N 1.065 120.977 119.950 -0.065 0.000 2.171 56 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 56 F C 2.226 178.076 175.800 0.084 0.000 1.090 56 F CA 1.186 59.165 58.000 -0.034 0.000 1.293 56 F CB -1.497 37.362 39.000 -0.234 0.000 1.013 56 F HN 0.305 nan 8.300 nan 0.000 0.486 57 N N -0.395 118.482 118.700 0.294 0.000 2.520 57 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 57 N C 1.704 177.298 175.510 0.140 0.000 1.068 57 N CA 0.456 53.640 53.050 0.224 0.000 0.911 57 N CB -0.191 38.407 38.487 0.185 0.000 0.961 57 N HN 0.273 nan 8.380 nan 0.000 0.446 58 M N 0.300 119.978 119.600 0.131 0.000 2.175 58 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 58 M C 0.118 176.474 176.300 0.093 0.000 1.063 58 M CA 1.194 56.554 55.300 0.101 0.000 1.119 58 M CB 0.062 32.723 32.600 0.101 0.000 1.377 58 M HN 0.023 nan 8.290 nan 0.000 0.415 59 N N 0.401 119.172 118.700 0.118 0.000 2.671 59 N HA 0.124 4.864 4.740 -0.000 0.000 0.303 59 N C 0.283 175.813 175.510 0.033 0.000 1.351 59 N CA 0.029 53.132 53.050 0.087 0.000 0.991 59 N CB 0.182 38.743 38.487 0.124 0.000 1.307 59 N HN 0.206 nan 8.380 nan 0.000 0.512 60 K N 0.702 121.110 120.400 0.012 0.000 2.103 60 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 60 K C 1.863 178.400 176.600 -0.104 0.000 1.048 60 K CA 1.637 57.924 56.287 -0.001 0.000 0.930 60 K CB 0.104 32.605 32.500 0.003 0.000 0.716 60 K HN 0.521 nan 8.250 nan 0.000 0.444 61 E N 1.172 121.219 120.200 -0.255 0.000 2.265 61 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 61 E C 1.450 177.759 176.600 -0.486 0.000 0.996 61 E CA 1.230 57.378 56.400 -0.419 0.000 0.832 61 E CB -0.615 28.712 29.700 -0.622 0.000 0.756 61 E HN 0.466 nan 8.360 nan 0.000 0.491 62 H N -1.980 117.006 119.070 -0.140 0.000 2.827 62 H HA 0.390 4.946 4.556 -0.000 0.000 0.269 62 H C -0.350 174.951 175.328 -0.045 0.000 1.031 62 H CA 0.359 56.329 56.048 -0.129 0.000 1.202 62 H CB 1.216 30.774 29.762 -0.340 0.000 1.511 62 H HN 0.228 nan 8.280 nan 0.000 0.517 63 V N 1.187 121.124 119.914 0.039 0.000 2.623 63 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 63 V C 0.006 176.137 176.094 0.061 0.000 1.054 63 V CA -1.007 61.296 62.300 0.005 0.000 0.882 63 V CB 1.533 33.226 31.823 -0.215 0.000 1.002 63 V HN 0.308 nan 8.190 nan 0.000 0.424 64 K N 3.513 123.964 120.400 0.086 0.000 2.270 64 K HA 0.905 5.225 4.320 -0.000 0.000 0.255 64 K C -1.133 175.534 176.600 0.113 0.000 0.936 64 K CA -0.596 55.717 56.287 0.044 0.000 0.809 64 K CB 1.976 34.467 32.500 -0.015 0.000 1.131 64 K HN 1.180 nan 8.250 nan 0.000 0.427 65 Y N -1.681 118.617 120.300 -0.003 0.000 2.597 65 Y HA 0.721 5.270 4.550 -0.000 0.000 0.340 65 Y C -0.470 175.430 175.900 -0.001 0.000 1.097 65 Y CA -1.260 56.852 58.100 0.019 0.000 1.037 65 Y CB 1.733 40.319 38.460 0.210 0.000 1.305 65 Y HN 0.672 nan 8.280 nan 0.000 0.463 66 E N 2.800 123.058 120.200 0.097 0.000 2.210 66 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 66 E C -1.431 175.127 176.600 -0.069 0.000 0.883 66 E CA -0.957 55.390 56.400 -0.088 0.000 0.761 66 E CB 1.336 30.897 29.700 -0.232 0.000 1.156 66 E HN 0.675 nan 8.360 nan 0.000 0.412 67 I N 5.161 125.704 120.570 -0.045 0.000 2.312 67 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 67 I C 0.342 176.358 176.117 -0.169 0.000 1.031 67 I CA -0.036 61.272 61.300 0.012 0.000 1.293 67 I CB 0.401 38.469 38.000 0.113 0.000 1.403 67 I HN 0.733 nan 8.210 nan 0.000 0.484 68 H N 4.392 123.518 119.070 0.094 0.000 2.582 68 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 68 H C -0.116 175.247 175.328 0.059 0.000 0.962 68 H CA 0.541 56.627 56.048 0.063 0.000 1.230 68 H CB 0.564 30.357 29.762 0.052 0.000 1.445 68 H HN 0.276 nan 8.280 nan 0.000 0.528 69 K N 1.324 121.825 120.400 0.167 0.000 2.468 69 K HA 0.266 4.586 4.320 -0.000 0.000 0.252 69 K C -0.626 176.033 176.600 0.098 0.000 0.932 69 K CA -0.668 55.690 56.287 0.117 0.000 0.794 69 K CB 2.871 35.436 32.500 0.108 0.000 1.241 69 K HN 0.236 nan 8.250 nan 0.000 0.428 70 K N 0.309 120.757 120.400 0.080 0.000 2.185 70 K HA 0.405 4.725 4.320 -0.000 0.000 0.240 70 K C -0.713 175.931 176.600 0.072 0.000 0.983 70 K CA -0.709 55.625 56.287 0.079 0.000 0.873 70 K CB 0.822 33.364 32.500 0.071 0.000 1.118 70 K HN 0.186 nan 8.250 nan 0.000 0.441 71 D N 0.355 120.806 120.400 0.086 0.000 2.533 71 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 71 D C 1.101 177.421 176.300 0.033 0.000 1.137 71 D CA 2.103 56.148 54.000 0.074 0.000 0.867 71 D CB 0.566 41.447 40.800 0.137 0.000 1.170 71 D HN 0.862 nan 8.370 nan 0.000 0.474 72 G N 2.360 111.164 108.800 0.007 0.000 2.213 72 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 72 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 72 G C 0.016 174.921 174.900 0.009 0.000 0.991 72 G CA -0.271 44.825 45.100 -0.007 0.000 0.629 72 G HN 0.531 nan 8.290 nan 0.000 0.517 73 D N 0.662 121.077 120.400 0.024 0.000 2.389 73 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 73 D C 0.774 177.089 176.300 0.025 0.000 1.128 73 D CA 0.217 54.235 54.000 0.029 0.000 0.884 73 D CB 0.913 41.738 40.800 0.042 0.000 1.194 73 D HN 0.345 nan 8.370 nan 0.000 0.441 74 I N 1.684 122.267 120.570 0.021 0.000 2.315 74 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 74 I C 0.764 176.894 176.117 0.022 0.000 1.006 74 I CA 0.037 61.348 61.300 0.019 0.000 1.265 74 I CB 1.406 39.415 38.000 0.014 0.000 1.387 74 I HN 0.111 nan 8.210 nan 0.000 0.475 75 T N 3.884 118.452 114.554 0.024 0.000 2.901 75 T HA 0.667 5.017 4.350 -0.000 0.000 0.293 75 T C -0.114 174.598 174.700 0.021 0.000 1.084 75 T CA -0.497 61.618 62.100 0.025 0.000 1.008 75 T CB 1.691 70.579 68.868 0.033 0.000 1.170 75 T HN 0.687 nan 8.240 nan 0.000 0.509 76 G N 1.087 109.898 108.800 0.018 0.000 2.502 76 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 76 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 76 G C -0.479 174.431 174.900 0.016 0.000 1.190 76 G CA -0.596 44.513 45.100 0.015 0.000 0.933 76 G HN 0.871 nan 8.290 nan 0.000 0.503 77 K N 0.326 120.734 120.400 0.014 0.000 2.561 77 K HA -0.084 4.236 4.320 -0.000 0.000 0.280 77 K C 0.115 176.722 176.600 0.012 0.000 0.975 77 K CA 0.374 56.670 56.287 0.014 0.000 1.024 77 K CB 0.052 32.559 32.500 0.012 0.000 0.883 77 K HN 0.543 nan 8.250 nan 0.000 0.496 78 N N 1.012 119.721 118.700 0.013 0.000 2.756 78 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 78 N C -1.360 174.151 175.510 0.003 0.000 1.062 78 N CA 1.223 54.278 53.050 0.009 0.000 0.696 78 N CB -1.255 37.235 38.487 0.005 0.000 0.946 78 N HN 0.496 nan 8.380 nan 0.000 0.548 79 S N -0.436 115.269 115.700 0.008 0.000 2.478 79 S HA 0.479 4.949 4.470 -0.000 0.000 0.312 79 S C -0.024 174.579 174.600 0.004 0.000 1.094 79 S CA -0.356 57.844 58.200 0.001 0.000 1.081 79 S CB 1.114 64.323 63.200 0.015 0.000 1.007 79 S HN 0.153 nan 8.310 nan 0.000 0.475 80 T N 6.622 121.154 114.554 -0.036 0.000 2.752 80 T HA 0.258 4.608 4.350 -0.000 0.000 0.295 80 T C 1.436 176.152 174.700 0.027 0.000 0.923 80 T CA -0.238 61.836 62.100 -0.043 0.000 1.112 80 T CB 0.343 69.100 68.868 -0.184 0.000 0.884 80 T HN 0.612 nan 8.240 nan 0.000 0.525 81 L N 3.366 124.658 121.223 0.114 0.000 2.127 81 L HA 0.222 4.561 4.340 -0.000 0.000 0.203 81 L C 0.404 177.450 176.870 0.294 0.000 1.080 81 L CA 0.489 55.433 54.840 0.174 0.000 0.768 81 L CB 0.051 42.189 42.059 0.133 0.000 0.924 81 L HN 0.362 nan 8.230 nan 0.000 0.444 82 V N -0.852 119.254 119.914 0.320 0.000 2.888 82 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 82 V C -0.601 175.687 176.094 0.324 0.000 1.114 82 V CA -0.624 61.907 62.300 0.385 0.000 0.940 82 V CB 2.089 34.134 31.823 0.370 0.000 1.021 82 V HN 0.294 nan 8.190 nan 0.000 0.426 83 S N 1.654 117.501 115.700 0.245 0.000 2.661 83 S HA 1.056 5.526 4.470 -0.000 0.000 0.285 83 S C -0.236 174.094 174.600 -0.450 0.000 1.138 83 S CA -0.042 58.082 58.200 -0.126 0.000 0.855 83 S CB 2.462 65.686 63.200 0.039 0.000 1.136 83 S HN 1.929 nan 8.310 nan 0.000 0.484 84 G N -0.051 108.162 108.800 -0.978 0.000 2.399 84 G HA2 0.428 4.388 3.960 -0.000 0.000 0.256 84 G HA3 0.428 4.388 3.960 -0.000 0.000 0.256 84 G C -2.066 172.486 174.900 -0.580 0.000 1.236 84 G CA -0.505 44.184 45.100 -0.686 0.000 0.914 84 G HN 0.916 nan 8.290 nan 0.000 0.482 85 E N -0.598 119.529 120.200 -0.122 0.000 2.314 85 E HA 0.681 5.030 4.350 -0.000 0.000 0.272 85 E C -0.751 176.006 176.600 0.262 0.000 0.884 85 E CA -0.586 55.876 56.400 0.104 0.000 0.753 85 E CB 2.110 31.832 29.700 0.036 0.000 1.213 85 E HN 1.293 nan 8.360 nan 0.000 0.432 86 A N 2.921 125.900 122.820 0.266 0.000 2.609 86 A HA 0.506 4.826 4.320 -0.000 0.000 0.291 86 A C -1.841 175.829 177.584 0.143 0.000 1.096 86 A CA -0.750 51.390 52.037 0.171 0.000 0.684 86 A CB 1.226 20.263 19.000 0.061 0.000 1.282 86 A HN 0.497 nan 8.150 nan 0.000 0.412 87 L N 1.655 122.977 121.223 0.165 0.000 2.361 87 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 87 L C 1.573 178.513 176.870 0.117 0.000 1.113 87 L CA 0.996 55.940 54.840 0.173 0.000 0.849 87 L CB 0.705 42.943 42.059 0.298 0.000 1.155 87 L HN 1.025 nan 8.230 nan 0.000 0.452 88 A N 5.720 128.576 122.820 0.060 0.000 1.940 88 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 88 A C 2.019 179.578 177.584 -0.042 0.000 1.176 88 A CA 1.971 54.016 52.037 0.012 0.000 0.631 88 A CB -0.734 18.271 19.000 0.008 0.000 0.814 88 A HN 0.843 nan 8.150 nan 0.000 0.446 89 I N -2.034 118.477 120.570 -0.098 0.000 2.567 89 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 89 I C 1.783 177.648 176.117 -0.420 0.000 1.184 89 I CA 1.295 62.438 61.300 -0.263 0.000 1.451 89 I CB 0.000 37.797 38.000 -0.340 0.000 1.089 89 I HN 0.479 nan 8.210 nan 0.000 0.441 90 Y N -1.054 119.185 120.300 -0.103 0.000 2.476 90 Y HA -0.029 4.521 4.550 -0.000 0.000 0.283 90 Y C 1.811 177.677 175.900 -0.057 0.000 1.109 90 Y CA 0.366 58.406 58.100 -0.100 0.000 1.246 90 Y CB -0.069 38.303 38.460 -0.147 0.000 1.068 90 Y HN 0.117 nan 8.280 nan 0.000 0.552 91 L N -0.322 120.926 121.223 0.041 0.000 2.102 91 L HA -0.019 4.321 4.340 -0.000 0.000 0.202 91 L C 1.840 178.688 176.870 -0.037 0.000 1.076 91 L CA 1.552 56.369 54.840 -0.039 0.000 0.761 91 L CB -0.719 41.248 42.059 -0.154 0.000 0.921 91 L HN 0.123 nan 8.230 nan 0.000 0.444 92 L N 0.011 121.208 121.223 -0.044 0.000 2.079 92 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 92 L C -0.265 176.585 176.870 -0.034 0.000 1.081 92 L CA 1.058 55.874 54.840 -0.039 0.000 0.752 92 L CB -2.047 39.988 42.059 -0.040 0.000 0.896 92 L HN 0.289 nan 8.230 nan 0.000 0.433 93 P HA -0.111 nan 4.420 nan 0.000 0.226 93 P C 1.454 178.748 177.300 -0.011 0.000 1.153 93 P CA 1.211 64.291 63.100 -0.032 0.000 0.777 93 P CB 0.014 31.686 31.700 -0.045 0.000 0.794 94 I N -4.625 115.951 120.570 0.010 0.000 4.018 94 I HA 0.253 4.423 4.170 -0.000 0.000 0.337 94 I C 1.879 178.002 176.117 0.010 0.000 1.327 94 I CA -0.006 61.309 61.300 0.024 0.000 1.100 94 I CB -0.373 37.669 38.000 0.070 0.000 1.025 94 I HN -0.176 nan 8.210 nan 0.000 0.396 95 E N 2.273 122.471 120.200 -0.003 0.000 2.049 95 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 95 E C 2.241 178.831 176.600 -0.016 0.000 1.007 95 E CA 1.622 58.016 56.400 -0.010 0.000 0.809 95 E CB 0.018 29.709 29.700 -0.015 0.000 0.749 95 E HN 0.343 nan 8.360 nan 0.000 0.450 96 R N 0.458 120.942 120.500 -0.026 0.000 2.090 96 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 96 R C 2.237 178.498 176.300 -0.067 0.000 1.110 96 R CA 1.207 57.281 56.100 -0.042 0.000 0.973 96 R CB -0.881 29.390 30.300 -0.048 0.000 0.869 96 R HN 0.185 nan 8.270 nan 0.000 0.440 97 V N 0.741 120.618 119.914 -0.061 0.000 2.295 97 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 97 V C 2.351 178.443 176.094 -0.002 0.000 1.049 97 V CA 2.010 64.262 62.300 -0.080 0.000 1.024 97 V CB -0.389 31.428 31.823 -0.010 0.000 0.648 97 V HN 0.262 nan 8.190 nan 0.000 0.447 98 I N -0.679 119.906 120.570 0.025 0.000 2.252 98 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 98 I C 2.315 178.452 176.117 0.033 0.000 1.102 98 I CA 1.494 62.811 61.300 0.028 0.000 1.385 98 I CB -0.254 37.683 38.000 -0.106 0.000 1.064 98 I HN 0.258 nan 8.210 nan 0.000 0.414 99 L N 0.392 121.617 121.223 0.004 0.000 2.017 99 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 99 L C 2.268 179.145 176.870 0.011 0.000 1.073 99 L CA 1.300 56.148 54.840 0.014 0.000 0.745 99 L CB -0.797 41.267 42.059 0.008 0.000 0.894 99 L HN 0.321 nan 8.230 nan 0.000 0.432 100 N N -0.092 118.578 118.700 -0.051 0.000 2.223 100 N HA -0.159 4.580 4.740 -0.000 0.000 0.185 100 N C 1.784 177.259 175.510 -0.059 0.000 1.016 100 N CA 1.368 54.361 53.050 -0.095 0.000 0.863 100 N CB -0.375 37.980 38.487 -0.220 0.000 0.983 100 N HN 0.258 nan 8.380 nan 0.000 0.429 101 F N 0.979 120.907 119.950 -0.037 0.000 2.113 101 F HA 0.021 4.547 4.527 -0.000 0.000 0.297 101 F C 2.185 177.981 175.800 -0.007 0.000 1.103 101 F CA 0.602 58.565 58.000 -0.061 0.000 1.248 101 F CB -0.086 38.829 39.000 -0.141 0.000 0.999 101 F HN -0.046 nan 8.300 nan 0.000 0.475 102 I N -0.365 120.313 120.570 0.181 0.000 2.315 102 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 102 I C 2.176 178.367 176.117 0.123 0.000 1.117 102 I CA 1.178 62.545 61.300 0.112 0.000 1.404 102 I CB -0.557 37.480 38.000 0.063 0.000 1.071 102 I HN 0.236 nan 8.210 nan 0.000 0.419 103 Q N -0.255 119.619 119.800 0.123 0.000 2.079 103 Q HA -0.267 4.073 4.340 -0.000 0.000 0.200 103 Q C 2.110 178.228 176.000 0.197 0.000 0.974 103 Q CA 1.829 57.707 55.803 0.126 0.000 0.840 103 Q CB -0.323 28.469 28.738 0.090 0.000 0.898 103 Q HN 0.584 nan 8.270 nan 0.000 0.430 104 H N 0.337 119.493 119.070 0.142 0.000 2.293 104 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 104 H C 1.950 177.387 175.328 0.182 0.000 1.082 104 H CA 1.851 58.048 56.048 0.248 0.000 1.308 104 H CB -0.031 29.844 29.762 0.188 0.000 1.375 104 H HN 0.248 nan 8.280 nan 0.000 0.495 105 A N -0.353 122.627 122.820 0.266 0.000 1.898 105 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 105 A C 2.544 180.143 177.584 0.024 0.000 1.181 105 A CA 1.721 53.842 52.037 0.140 0.000 0.620 105 A CB -0.763 18.329 19.000 0.153 0.000 0.819 105 A HN 0.511 nan 8.150 nan 0.000 0.442 106 S N -0.268 115.468 115.700 0.059 0.000 2.402 106 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 106 S C 2.035 176.643 174.600 0.012 0.000 1.021 106 S CA 0.950 59.170 58.200 0.033 0.000 0.974 106 S CB -0.584 62.650 63.200 0.056 0.000 0.800 106 S HN 0.769 nan 8.310 nan 0.000 0.484 107 G N 2.070 110.900 108.800 0.049 0.000 2.459 107 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 107 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 107 G C 1.326 176.110 174.900 -0.193 0.000 1.183 107 G CA 0.819 45.986 45.100 0.112 0.000 0.776 107 G HN 0.488 nan 8.290 nan 0.000 0.552 108 I N 1.391 121.613 120.570 -0.580 0.000 2.226 108 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 108 I C 3.307 179.256 176.117 -0.279 0.000 1.100 108 I CA 1.009 61.905 61.300 -0.673 0.000 1.374 108 I CB -0.250 37.337 38.000 -0.689 0.000 1.057 108 I HN 0.258 nan 8.210 nan 0.000 0.413 109 A N 0.121 122.837 122.820 -0.173 0.000 1.902 109 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 109 A C 2.491 180.043 177.584 -0.053 0.000 1.181 109 A CA 2.143 54.118 52.037 -0.103 0.000 0.623 109 A CB -0.670 18.281 19.000 -0.082 0.000 0.818 109 A HN 0.389 nan 8.150 nan 0.000 0.443 110 S N -0.488 115.193 115.700 -0.032 0.000 2.356 110 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 110 S C 1.883 176.504 174.600 0.035 0.000 1.032 110 S CA 1.430 59.635 58.200 0.008 0.000 1.005 110 S CB -0.415 62.800 63.200 0.025 0.000 0.867 110 S HN 0.529 nan 8.310 nan 0.000 0.449 111 I N 1.966 122.564 120.570 0.047 0.000 2.252 111 I HA -0.155 4.014 4.170 -0.000 0.000 0.245 111 I C 2.155 178.402 176.117 0.218 0.000 1.102 111 I CA 1.483 62.864 61.300 0.135 0.000 1.385 111 I CB -0.940 37.162 38.000 0.170 0.000 1.064 111 I HN 0.190 nan 8.210 nan 0.000 0.414 112 T N 0.656 115.262 114.554 0.088 0.000 2.635 112 T HA -0.288 4.061 4.350 -0.000 0.000 0.267 112 T C 2.039 176.816 174.700 0.128 0.000 1.040 112 T CA 1.984 64.132 62.100 0.080 0.000 1.156 112 T CB -0.416 68.434 68.868 -0.029 0.000 0.863 112 T HN 0.223 nan 8.240 nan 0.000 0.430 113 R N 1.403 121.943 120.500 0.066 0.000 2.117 113 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 113 R C 2.369 178.706 176.300 0.062 0.000 1.143 113 R CA 1.650 57.781 56.100 0.052 0.000 0.968 113 R CB -0.770 29.542 30.300 0.020 0.000 0.863 113 R HN 0.529 nan 8.270 nan 0.000 0.444 114 Q N -1.249 118.590 119.800 0.064 0.000 2.096 114 Q HA -0.171 4.168 4.340 -0.000 0.000 0.204 114 Q C 1.966 177.942 176.000 -0.040 0.000 0.982 114 Q CA 1.987 57.782 55.803 -0.013 0.000 0.850 114 Q CB -0.203 28.489 28.738 -0.076 0.000 0.901 114 Q HN 0.363 nan 8.270 nan 0.000 0.422 115 F N -0.522 119.427 119.950 -0.002 0.000 2.163 115 F HA -0.180 4.347 4.527 0.000 0.000 0.297 115 F C 2.289 178.089 175.800 0.001 0.000 1.094 115 F CA 0.690 58.691 58.000 0.002 0.000 1.290 115 F CB -0.263 38.739 39.000 0.004 0.000 1.017 115 F HN -0.129 nan 8.300 nan 0.000 0.483 116 V N -0.092 119.936 119.914 0.191 0.000 2.332 116 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 116 V C 1.865 177.994 176.094 0.057 0.000 1.055 116 V CA 2.071 64.431 62.300 0.101 0.000 1.038 116 V CB -0.541 31.323 31.823 0.068 0.000 0.651 116 V HN 0.249 nan 8.190 nan 0.000 0.450 117 D N -0.397 120.026 120.400 0.037 0.000 2.144 117 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 117 D C 2.201 178.501 176.300 0.001 0.000 0.978 117 D CA 1.170 55.176 54.000 0.011 0.000 0.833 117 D CB -0.145 40.652 40.800 -0.004 0.000 0.961 117 D HN 0.470 nan 8.370 nan 0.000 0.470 118 E N 0.413 120.608 120.200 -0.007 0.000 2.274 118 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 118 E C 1.580 178.185 176.600 0.009 0.000 0.996 118 E CA 0.381 56.768 56.400 -0.021 0.000 0.840 118 E CB 0.155 29.809 29.700 -0.077 0.000 0.772 118 E HN 0.227 nan 8.360 nan 0.000 0.491 119 V N -1.952 117.983 119.914 0.035 0.000 3.483 119 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 119 V C 0.804 176.909 176.094 0.018 0.000 1.389 119 V CA 0.018 62.338 62.300 0.034 0.000 1.101 119 V CB -0.116 31.739 31.823 0.054 0.000 0.971 119 V HN 0.106 nan 8.190 nan 0.000 0.434 120 S N 1.466 117.174 115.700 0.014 0.000 2.563 120 S HA 0.394 4.864 4.470 -0.000 0.000 0.294 120 S C 1.617 176.218 174.600 0.002 0.000 1.279 120 S CA 1.298 59.502 58.200 0.007 0.000 1.069 120 S CB -0.044 63.159 63.200 0.005 0.000 0.828 120 S HN 2.139 nan 8.310 nan 0.000 0.497 121 G N 2.962 111.761 108.800 -0.001 0.000 2.179 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 121 G C 0.303 175.199 174.900 -0.007 0.000 0.977 121 G CA 0.770 45.868 45.100 -0.004 0.000 0.641 121 G HN 1.442 nan 8.290 nan 0.000 0.533 122 T N -2.173 112.377 114.554 -0.007 0.000 2.936 122 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 122 T C 1.290 175.975 174.700 -0.024 0.000 1.003 122 T CA 0.234 62.325 62.100 -0.014 0.000 1.005 122 T CB 1.611 70.473 68.868 -0.010 0.000 1.097 122 T HN 0.582 nan 8.240 nan 0.000 0.532 123 K N 0.176 120.552 120.400 -0.040 0.000 2.487 123 K HA 0.245 4.565 4.320 -0.000 0.000 0.192 123 K C 0.238 176.780 176.600 -0.097 0.000 1.027 123 K CA -0.286 55.963 56.287 -0.062 0.000 1.054 123 K CB -0.101 32.356 32.500 -0.072 0.000 0.824 123 K HN 0.322 nan 8.250 nan 0.000 0.510 124 V N 2.813 122.680 119.914 -0.078 0.000 2.715 124 V HA 0.047 4.167 4.120 -0.000 0.000 0.299 124 V C 0.105 176.167 176.094 -0.054 0.000 1.054 124 V CA -0.088 62.156 62.300 -0.093 0.000 1.077 124 V CB 0.991 32.795 31.823 -0.030 0.000 0.972 124 V HN 0.253 nan 8.190 nan 0.000 0.484 125 K N 4.491 124.859 120.400 -0.054 0.000 2.221 125 K HA 0.516 4.835 4.320 -0.000 0.000 0.258 125 K C -0.773 175.926 176.600 0.165 0.000 0.944 125 K CA -0.761 55.578 56.287 0.086 0.000 0.823 125 K CB 2.111 34.726 32.500 0.192 0.000 1.113 125 K HN 0.347 nan 8.250 nan 0.000 0.431 126 I N 3.582 124.218 120.570 0.110 0.000 2.416 126 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 126 I C 0.807 176.959 176.117 0.059 0.000 1.051 126 I CA -0.068 61.274 61.300 0.069 0.000 1.375 126 I CB 0.120 38.138 38.000 0.031 0.000 1.407 126 I HN 0.285 nan 8.210 nan 0.000 0.516 127 R N 3.698 124.218 120.500 0.033 0.000 2.778 127 R HA 0.494 4.834 4.340 -0.000 0.000 0.277 127 R C 0.061 176.335 176.300 -0.043 0.000 0.977 127 R CA -0.675 55.422 56.100 -0.004 0.000 0.950 127 R CB 2.153 32.439 30.300 -0.024 0.000 1.165 127 R HN 0.734 nan 8.270 nan 0.000 0.474 128 S N 0.030 115.709 115.700 -0.036 0.000 2.624 128 S HA 0.309 4.779 4.470 -0.000 0.000 0.263 128 S C 0.605 175.196 174.600 -0.015 0.000 1.287 128 S CA -0.460 57.718 58.200 -0.036 0.000 0.990 128 S CB 1.297 64.484 63.200 -0.022 0.000 0.950 128 S HN 0.716 nan 8.310 nan 0.000 0.561 129 T N -1.460 113.089 114.554 -0.008 0.000 2.678 129 T HA 0.516 4.866 4.350 -0.000 0.000 0.260 129 T C 0.351 175.068 174.700 0.028 0.000 0.932 129 T CA -1.081 61.026 62.100 0.012 0.000 1.043 129 T CB 0.841 69.711 68.868 0.003 0.000 1.413 129 T HN 0.549 nan 8.240 nan 0.000 0.568 130 R N -0.088 120.433 120.500 0.036 0.000 2.393 130 R HA 0.249 4.589 4.340 -0.000 0.000 0.244 130 R C 0.189 176.515 176.300 0.043 0.000 0.920 130 R CA -0.071 56.055 56.100 0.042 0.000 1.076 130 R CB 0.130 30.458 30.300 0.047 0.000 1.119 130 R HN 0.440 nan 8.270 nan 0.000 0.524 131 K N 1.703 122.126 120.400 0.038 0.000 2.502 131 K HA 0.053 4.373 4.320 -0.000 0.000 0.244 131 K C -0.103 176.535 176.600 0.063 0.000 1.249 131 K CA -0.017 56.297 56.287 0.045 0.000 1.193 131 K CB 0.423 32.945 32.500 0.036 0.000 1.674 131 K HN 0.087 nan 8.250 nan 0.000 0.302 132 T N -2.495 112.103 114.554 0.074 0.000 2.937 132 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 132 T C 0.469 175.243 174.700 0.123 0.000 1.012 132 T CA -0.889 61.274 62.100 0.104 0.000 0.997 132 T CB 1.275 70.201 68.868 0.097 0.000 1.136 132 T HN 0.049 nan 8.240 nan 0.000 0.551 133 T N 3.513 118.171 114.554 0.174 0.000 2.834 133 T HA 0.299 4.649 4.350 -0.000 0.000 0.298 133 T C -2.364 172.395 174.700 0.099 0.000 0.966 133 T CA -0.532 61.663 62.100 0.159 0.000 1.141 133 T CB -0.019 68.991 68.868 0.238 0.000 0.905 133 T HN 0.445 nan 8.240 nan 0.000 0.535 134 P HA 0.180 nan 4.420 nan 0.000 0.262 134 P C 1.114 178.441 177.300 0.045 0.000 1.182 134 P CA 0.867 63.998 63.100 0.051 0.000 0.761 134 P CB 0.215 31.937 31.700 0.037 0.000 0.795 135 G N 2.652 111.482 108.800 0.050 0.000 2.199 135 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 135 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 135 G C 0.379 175.322 174.900 0.072 0.000 0.982 135 G CA 0.044 45.176 45.100 0.054 0.000 0.632 135 G HN 0.512 nan 8.290 nan 0.000 0.529 136 L N 0.152 121.421 121.223 0.078 0.000 3.110 136 L HA 0.362 4.701 4.340 -0.000 0.000 0.266 136 L C 2.109 179.057 176.870 0.130 0.000 1.257 136 L CA -0.070 54.832 54.840 0.102 0.000 1.038 136 L CB 0.486 42.577 42.059 0.053 0.000 1.395 136 L HN 0.163 nan 8.230 nan 0.000 0.566 137 R N 1.342 121.906 120.500 0.106 0.000 2.112 137 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 137 R C 2.041 178.412 176.300 0.118 0.000 1.137 137 R CA 2.212 58.371 56.100 0.099 0.000 0.944 137 R CB -0.150 30.192 30.300 0.070 0.000 0.857 137 R HN 0.168 nan 8.270 nan 0.000 0.435 138 M N -0.267 119.410 119.600 0.127 0.000 2.200 138 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 138 M C 2.068 178.531 176.300 0.271 0.000 1.066 138 M CA 0.973 56.364 55.300 0.152 0.000 1.127 138 M CB -1.156 31.498 32.600 0.091 0.000 1.379 138 M HN 0.270 nan 8.290 nan 0.000 0.420 139 L N 1.129 122.538 121.223 0.310 0.000 2.042 139 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 139 L C 1.661 178.706 176.870 0.292 0.000 1.076 139 L CA 2.078 57.112 54.840 0.323 0.000 0.749 139 L CB -0.948 41.194 42.059 0.139 0.000 0.893 139 L HN 0.188 nan 8.230 nan 0.000 0.432 140 D N -0.365 120.172 120.400 0.229 0.000 2.097 140 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 140 D C 2.200 178.559 176.300 0.099 0.000 0.989 140 D CA 1.396 55.491 54.000 0.158 0.000 0.827 140 D CB -0.079 40.813 40.800 0.154 0.000 0.966 140 D HN 0.362 nan 8.370 nan 0.000 0.456 141 K N -0.447 120.025 120.400 0.119 0.000 2.097 141 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 141 K C 2.178 178.846 176.600 0.113 0.000 1.050 141 K CA 0.683 57.021 56.287 0.085 0.000 0.938 141 K CB -0.272 32.272 32.500 0.075 0.000 0.718 141 K HN 0.208 nan 8.250 nan 0.000 0.442 142 Y N 1.961 122.306 120.300 0.075 0.000 2.128 142 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 142 Y C 2.235 178.170 175.900 0.059 0.000 1.154 142 Y CA 1.800 59.955 58.100 0.092 0.000 1.149 142 Y CB -0.304 38.282 38.460 0.209 0.000 0.976 142 Y HN -0.067 nan 8.280 nan 0.000 0.505 143 S N -0.395 115.312 115.700 0.012 0.000 2.368 143 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 143 S C 2.120 176.621 174.600 -0.165 0.000 1.030 143 S CA 1.383 59.510 58.200 -0.123 0.000 0.999 143 S CB -0.767 62.420 63.200 -0.022 0.000 0.844 143 S HN 0.357 nan 8.310 nan 0.000 0.459 144 V N 1.278 121.124 119.914 -0.113 0.000 2.287 144 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 144 V C 2.503 178.533 176.094 -0.107 0.000 1.053 144 V CA 1.626 63.863 62.300 -0.105 0.000 1.027 144 V CB -0.970 30.808 31.823 -0.076 0.000 0.646 144 V HN 0.594 nan 8.190 nan 0.000 0.447 145 C N -0.285 118.942 119.300 -0.121 0.000 2.429 145 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 145 C C 2.599 177.487 174.990 -0.169 0.000 1.262 145 C CA 0.428 59.373 59.018 -0.121 0.000 1.733 145 C CB -1.016 26.665 27.740 -0.099 0.000 2.010 145 C HN 0.476 nan 8.230 nan 0.000 0.483 146 I N 1.474 121.864 120.570 -0.299 0.000 2.286 146 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 146 I C 2.585 178.618 176.117 -0.140 0.000 1.115 146 I CA 2.028 63.167 61.300 -0.269 0.000 1.392 146 I CB -1.837 35.920 38.000 -0.406 0.000 1.065 146 I HN 0.417 nan 8.210 nan 0.000 0.418 147 G N -0.263 108.465 108.800 -0.120 0.000 2.776 147 G HA2 0.159 4.119 3.960 -0.000 0.000 0.209 147 G HA3 0.159 4.119 3.960 -0.000 0.000 0.209 147 G C 1.305 176.185 174.900 -0.032 0.000 1.145 147 G CA 0.668 45.730 45.100 -0.063 0.000 0.791 147 G HN 0.605 nan 8.290 nan 0.000 0.530 148 G N -1.895 106.882 108.800 -0.039 0.000 2.148 148 G HA2 0.059 4.019 3.960 -0.000 0.000 0.203 148 G HA3 0.059 4.019 3.960 -0.000 0.000 0.203 148 G C 0.639 175.540 174.900 0.001 0.000 0.993 148 G CA 0.092 45.184 45.100 -0.013 0.000 0.661 148 G HN 0.957 nan 8.290 nan 0.000 0.518 149 G N -0.903 107.889 108.800 -0.012 0.000 2.568 149 G HA2 0.730 4.690 3.960 -0.000 0.000 0.293 149 G HA3 0.730 4.690 3.960 -0.000 0.000 0.293 149 G C -0.286 174.618 174.900 0.007 0.000 1.347 149 G CA -0.093 45.009 45.100 0.003 0.000 1.039 149 G HN 0.406 nan 8.290 nan 0.000 0.523 150 E N -1.893 118.318 120.200 0.019 0.000 2.459 150 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 150 E C -1.408 175.189 176.600 -0.006 0.000 0.987 150 E CA -0.785 55.626 56.400 0.018 0.000 0.828 150 E CB 2.274 32.012 29.700 0.063 0.000 1.428 150 E HN 0.413 nan 8.360 nan 0.000 0.457 151 S N -0.177 115.512 115.700 -0.019 0.000 2.575 151 S HA 0.183 4.653 4.470 -0.000 0.000 0.278 151 S C -0.573 174.010 174.600 -0.029 0.000 1.139 151 S CA -0.496 57.692 58.200 -0.019 0.000 0.954 151 S CB 0.772 63.963 63.200 -0.014 0.000 1.054 151 S HN 0.697 nan 8.310 nan 0.000 0.483 152 Y N 6.250 126.459 120.300 -0.152 0.000 2.163 152 Y HA 0.196 4.746 4.550 -0.000 0.000 0.288 152 Y C 0.879 176.712 175.900 -0.113 0.000 1.136 152 Y CA 1.820 59.818 58.100 -0.171 0.000 1.147 152 Y CB 0.180 38.546 38.460 -0.157 0.000 0.987 152 Y HN 0.820 nan 8.280 nan 0.000 0.509 153 R N -1.471 118.913 120.500 -0.193 0.000 2.710 153 R HA 0.265 4.605 4.340 -0.000 0.000 0.270 153 R C -0.491 175.754 176.300 -0.092 0.000 1.021 153 R CA -0.341 55.609 56.100 -0.250 0.000 0.889 153 R CB 0.696 30.801 30.300 -0.324 0.000 1.243 153 R HN -0.123 nan 8.270 nan 0.000 0.464 154 D N 0.085 120.436 120.400 -0.081 0.000 2.213 154 D HA -0.010 4.629 4.640 -0.000 0.000 0.205 154 D C -0.033 176.260 176.300 -0.012 0.000 0.961 154 D CA 1.683 55.663 54.000 -0.032 0.000 0.853 154 D CB 0.026 40.805 40.800 -0.034 0.000 0.967 154 D HN 0.626 nan 8.370 nan 0.000 0.496 155 N N -1.733 116.954 118.700 -0.021 0.000 3.441 155 N HA 0.047 4.787 4.740 -0.000 0.000 0.313 155 N C -0.082 175.430 175.510 0.004 0.000 1.526 155 N CA -0.598 52.453 53.050 0.002 0.000 0.871 155 N CB 0.276 38.766 38.487 0.005 0.000 1.779 155 N HN -0.172 nan 8.380 nan 0.000 0.529 156 L N -0.101 121.134 121.223 0.019 0.000 2.465 156 L HA 0.114 4.454 4.340 -0.000 0.000 0.224 156 L C 1.213 178.091 176.870 0.012 0.000 1.145 156 L CA 0.548 55.406 54.840 0.030 0.000 0.834 156 L CB -0.444 41.641 42.059 0.044 0.000 0.944 156 L HN 0.564 nan 8.230 nan 0.000 0.451 157 C N -0.006 119.291 119.300 -0.005 0.000 2.512 157 C HA -0.009 4.451 4.460 -0.000 0.000 0.276 157 C C 1.814 176.783 174.990 -0.036 0.000 1.368 157 C CA 0.308 59.317 59.018 -0.015 0.000 1.755 157 C CB -0.560 27.169 27.740 -0.018 0.000 2.008 157 C HN 0.639 nan 8.230 nan 0.000 0.511 158 D N 0.037 120.400 120.400 -0.061 0.000 2.462 158 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 158 D C 0.409 176.612 176.300 -0.161 0.000 1.173 158 D CA 0.308 54.249 54.000 -0.098 0.000 0.831 158 D CB 0.287 41.023 40.800 -0.106 0.000 1.001 158 D HN 0.451 nan 8.370 nan 0.000 0.499 159 G N -0.692 108.030 108.800 -0.130 0.000 2.579 159 G HA2 0.406 4.366 3.960 -0.000 0.000 0.292 159 G HA3 0.406 4.366 3.960 -0.000 0.000 0.292 159 G C -1.747 173.166 174.900 0.022 0.000 1.484 159 G CA -0.678 44.331 45.100 -0.152 0.000 0.813 159 G HN 0.006 nan 8.290 nan 0.000 0.515 160 V N 0.827 120.821 119.914 0.133 0.000 2.439 160 V HA 0.689 4.809 4.120 -0.000 0.000 0.282 160 V C -0.530 175.711 176.094 0.244 0.000 1.039 160 V CA -0.550 61.836 62.300 0.143 0.000 0.913 160 V CB 1.290 33.175 31.823 0.103 0.000 0.983 160 V HN 0.718 nan 8.190 nan 0.000 0.460 161 L N 7.197 128.507 121.223 0.144 0.000 2.555 161 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 161 L C -0.588 176.320 176.870 0.064 0.000 0.972 161 L CA 0.027 54.939 54.840 0.119 0.000 0.876 161 L CB 1.420 43.578 42.059 0.164 0.000 1.216 161 L HN 0.540 nan 8.230 nan 0.000 0.415 162 I N 4.957 125.535 120.570 0.015 0.000 2.452 162 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 162 I C 0.400 176.620 176.117 0.171 0.000 1.079 162 I CA -0.053 61.258 61.300 0.019 0.000 1.387 162 I CB 0.357 38.338 38.000 -0.032 0.000 1.404 162 I HN 0.535 nan 8.210 nan 0.000 0.522 163 K N 4.234 124.891 120.400 0.428 0.000 2.211 163 K HA 0.177 4.497 4.320 -0.000 0.000 0.237 163 K C 0.708 177.378 176.600 0.116 0.000 1.002 163 K CA -0.730 55.679 56.287 0.205 0.000 0.885 163 K CB 1.166 33.735 32.500 0.115 0.000 1.136 163 K HN 0.582 nan 8.250 nan 0.000 0.448 164 D N 0.730 121.154 120.400 0.040 0.000 2.170 164 D HA -0.281 4.359 4.640 -0.000 0.000 0.193 164 D C 0.792 177.085 176.300 -0.011 0.000 1.004 164 D CA 1.954 55.962 54.000 0.013 0.000 0.860 164 D CB -0.522 40.277 40.800 -0.001 0.000 0.931 164 D HN 0.548 nan 8.370 nan 0.000 0.448 165 N N -0.923 117.731 118.700 -0.076 0.000 2.354 165 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 165 N C 1.611 177.038 175.510 -0.138 0.000 1.021 165 N CA 0.444 53.420 53.050 -0.124 0.000 0.887 165 N CB -0.141 38.243 38.487 -0.172 0.000 0.974 165 N HN 0.386 nan 8.380 nan 0.000 0.437 166 H N 0.624 119.699 119.070 0.008 0.000 2.357 166 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 166 H C 1.934 177.266 175.328 0.005 0.000 1.082 166 H CA 1.050 57.102 56.048 0.008 0.000 1.342 166 H CB 0.096 29.863 29.762 0.010 0.000 1.389 166 H HN 0.152 nan 8.280 nan 0.000 0.511 167 I N 0.451 121.096 120.570 0.123 0.000 2.202 167 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 167 I C 2.699 178.839 176.117 0.038 0.000 1.091 167 I CA 0.977 62.317 61.300 0.067 0.000 1.368 167 I CB -0.350 37.678 38.000 0.047 0.000 1.058 167 I HN 0.306 nan 8.210 nan 0.000 0.410 168 A N 0.114 122.946 122.820 0.021 0.000 1.940 168 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 168 A C 2.482 180.072 177.584 0.011 0.000 1.176 168 A CA 2.373 54.415 52.037 0.009 0.000 0.631 168 A CB -0.746 18.251 19.000 -0.005 0.000 0.814 168 A HN 0.415 nan 8.150 nan 0.000 0.446 169 S N -1.040 114.668 115.700 0.014 0.000 2.371 169 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 169 S C 2.024 176.641 174.600 0.028 0.000 1.029 169 S CA 1.386 59.597 58.200 0.018 0.000 0.978 169 S CB -0.595 62.615 63.200 0.018 0.000 0.833 169 S HN 0.997 nan 8.310 nan 0.000 0.466 170 C N -0.030 119.295 119.300 0.041 0.000 2.735 170 C HA 0.676 5.136 4.460 -0.000 0.000 0.271 170 C C 1.980 176.984 174.990 0.024 0.000 1.281 170 C CA 0.173 59.212 59.018 0.034 0.000 1.719 170 C CB -0.390 27.374 27.740 0.041 0.000 2.024 170 C HN 0.607 nan 8.230 nan 0.000 0.566 171 G N 1.006 109.820 108.800 0.023 0.000 2.284 171 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 171 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 171 G C 0.151 175.060 174.900 0.015 0.000 1.009 171 G CA 0.618 45.727 45.100 0.016 0.000 0.625 171 G HN 1.852 nan 8.290 nan 0.000 0.501 172 S N -1.077 114.633 115.700 0.017 0.000 2.565 172 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 172 S C 0.905 175.514 174.600 0.015 0.000 1.153 172 S CA -0.106 58.102 58.200 0.013 0.000 0.835 172 S CB 1.292 64.497 63.200 0.008 0.000 1.122 172 S HN 0.413 nan 8.310 nan 0.000 0.462 173 I N 1.298 121.874 120.570 0.011 0.000 2.179 173 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 173 I C 2.637 178.754 176.117 -0.000 0.000 1.088 173 I CA 1.722 63.026 61.300 0.007 0.000 1.357 173 I CB -0.693 37.308 38.000 0.003 0.000 1.051 173 I HN 0.801 nan 8.210 nan 0.000 0.409 174 T N 1.260 115.813 114.554 -0.001 0.000 2.684 174 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 174 T C 1.858 176.555 174.700 -0.004 0.000 1.036 174 T CA 1.514 63.611 62.100 -0.005 0.000 1.148 174 T CB -0.383 68.483 68.868 -0.004 0.000 0.863 174 T HN 0.175 nan 8.240 nan 0.000 0.436 175 L N 1.292 122.515 121.223 0.000 0.000 2.017 175 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 175 L C 2.605 179.474 176.870 -0.001 0.000 1.073 175 L CA 1.953 56.793 54.840 0.001 0.000 0.745 175 L CB -1.041 41.021 42.059 0.006 0.000 0.894 175 L HN 0.227 nan 8.230 nan 0.000 0.432 176 A N -0.335 122.486 122.820 0.001 0.000 1.877 176 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 176 A C 2.272 179.843 177.584 -0.022 0.000 1.186 176 A CA 2.126 54.159 52.037 -0.006 0.000 0.620 176 A CB -0.887 18.116 19.000 0.005 0.000 0.822 176 A HN 0.508 nan 8.150 nan 0.000 0.443 177 I N -0.550 120.008 120.570 -0.021 0.000 2.226 177 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 177 I C 2.810 178.914 176.117 -0.021 0.000 1.100 177 I CA 1.751 63.035 61.300 -0.026 0.000 1.374 177 I CB -0.346 37.639 38.000 -0.025 0.000 1.057 177 I HN 0.567 nan 8.210 nan 0.000 0.413 178 Q N 1.342 121.133 119.800 -0.014 0.000 2.050 178 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 178 Q C 2.384 178.378 176.000 -0.010 0.000 0.980 178 Q CA 1.654 57.450 55.803 -0.011 0.000 0.840 178 Q CB -0.014 28.720 28.738 -0.007 0.000 0.898 178 Q HN 0.415 nan 8.270 nan 0.000 0.424 179 R N 0.086 120.579 120.500 -0.010 0.000 2.073 179 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 179 R C 2.533 178.824 176.300 -0.014 0.000 1.134 179 R CA 1.423 57.517 56.100 -0.010 0.000 0.952 179 R CB -0.452 29.844 30.300 -0.007 0.000 0.850 179 R HN 0.330 nan 8.270 nan 0.000 0.433 180 L N 0.900 122.109 121.223 -0.023 0.000 2.046 180 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 180 L C 2.422 179.282 176.870 -0.016 0.000 1.077 180 L CA 1.549 56.373 54.840 -0.026 0.000 0.747 180 L CB -0.098 41.936 42.059 -0.041 0.000 0.896 180 L HN 0.047 nan 8.230 nan 0.000 0.432 181 R N -0.544 119.947 120.500 -0.015 0.000 2.120 181 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 181 R C 2.324 178.621 176.300 -0.006 0.000 1.123 181 R CA 1.498 57.592 56.100 -0.010 0.000 0.975 181 R CB -0.203 30.091 30.300 -0.011 0.000 0.866 181 R HN 0.348 nan 8.270 nan 0.000 0.446 182 K N 0.420 120.816 120.400 -0.007 0.000 2.025 182 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 182 K C 1.495 178.093 176.600 -0.004 0.000 1.049 182 K CA 1.327 57.612 56.287 -0.004 0.000 0.933 182 K CB 0.106 32.604 32.500 -0.004 0.000 0.714 182 K HN 0.094 nan 8.250 nan 0.000 0.438 183 N N 0.234 118.931 118.700 -0.005 0.000 2.354 183 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 183 N C 0.155 175.663 175.510 -0.003 0.000 1.021 183 N CA 0.632 53.679 53.050 -0.004 0.000 0.887 183 N CB 0.250 38.733 38.487 -0.006 0.000 0.974 183 N HN 0.132 nan 8.380 nan 0.000 0.437 184 L N 0.796 122.017 121.223 -0.003 0.000 2.346 184 L HA 0.391 4.731 4.340 -0.000 0.000 0.274 184 L C 0.482 177.354 176.870 0.004 0.000 1.007 184 L CA -0.839 54.001 54.840 0.000 0.000 0.818 184 L CB 1.587 43.646 42.059 0.001 0.000 1.284 184 L HN -0.127 nan 8.230 nan 0.000 0.424 185 K N 1.776 122.179 120.400 0.005 0.000 2.228 185 K HA 0.185 4.505 4.320 -0.000 0.000 0.284 185 K C 0.424 177.033 176.600 0.014 0.000 1.088 185 K CA 0.004 56.296 56.287 0.007 0.000 0.941 185 K CB -1.139 31.364 32.500 0.005 0.000 1.158 185 K HN 0.857 nan 8.250 nan 0.000 0.438 186 N N 1.618 120.328 118.700 0.015 0.000 2.714 186 N HA -0.157 4.583 4.740 -0.000 0.000 0.252 186 N C -0.522 175.014 175.510 0.043 0.000 1.014 186 N CA 0.550 53.615 53.050 0.024 0.000 0.735 186 N CB -0.458 38.044 38.487 0.024 0.000 0.924 186 N HN 0.799 nan 8.380 nan 0.000 0.540 187 E N 0.522 120.749 120.200 0.044 0.000 2.373 187 E HA -0.019 4.331 4.350 -0.000 0.000 0.267 187 E C -0.076 176.597 176.600 0.122 0.000 1.032 187 E CA -0.238 56.208 56.400 0.077 0.000 0.889 187 E CB 0.422 30.157 29.700 0.059 0.000 0.984 187 E HN 0.237 nan 8.360 nan 0.000 0.425 188 Y N 2.805 123.125 120.300 0.032 0.000 2.729 188 Y HA -0.046 4.504 4.550 -0.000 0.000 0.331 188 Y C 0.127 176.074 175.900 0.080 0.000 1.208 188 Y CA 0.608 58.746 58.100 0.062 0.000 1.521 188 Y CB 0.101 38.616 38.460 0.091 0.000 1.233 188 Y HN 0.343 nan 8.280 nan 0.000 0.539 189 I N 6.824 127.296 120.570 -0.162 0.000 2.330 189 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 189 I C -0.253 175.767 176.117 -0.162 0.000 1.001 189 I CA -0.567 60.676 61.300 -0.095 0.000 1.193 189 I CB 0.956 38.901 38.000 -0.092 0.000 1.345 189 I HN 0.712 nan 8.210 nan 0.000 0.461 190 A N 7.731 130.537 122.820 -0.023 0.000 2.318 190 A HA 0.824 5.143 4.320 -0.000 0.000 0.324 190 A C -0.935 176.617 177.584 -0.053 0.000 1.170 190 A CA -0.503 51.485 52.037 -0.081 0.000 0.810 190 A CB 1.281 20.180 19.000 -0.169 0.000 1.198 190 A HN 0.742 nan 8.150 nan 0.000 0.484 191 I N 1.128 121.660 120.570 -0.064 0.000 2.582 191 I HA 0.378 4.547 4.170 -0.000 0.000 0.292 191 I C -0.446 175.656 176.117 -0.025 0.000 1.066 191 I CA -0.333 60.950 61.300 -0.030 0.000 1.053 191 I CB 1.871 39.854 38.000 -0.027 0.000 1.241 191 I HN 0.762 nan 8.210 nan 0.000 0.421 192 E N 6.228 126.428 120.200 0.000 0.000 2.259 192 E HA 0.316 4.666 4.350 -0.000 0.000 0.281 192 E C -1.298 175.306 176.600 0.006 0.000 1.037 192 E CA -0.431 55.971 56.400 0.002 0.000 0.854 192 E CB 1.116 30.827 29.700 0.018 0.000 1.051 192 E HN 0.488 nan 8.360 nan 0.000 0.409 193 C N 2.406 121.706 119.300 -0.000 0.000 2.455 193 C HA 0.201 4.661 4.460 -0.000 0.000 0.320 193 C C 0.561 175.552 174.990 0.003 0.000 1.226 193 C CA -0.700 58.319 59.018 0.001 0.000 1.569 193 C CB 0.718 28.456 27.740 -0.003 0.000 2.200 193 C HN 0.841 nan 8.230 nan 0.000 0.491 194 D N 0.602 121.005 120.400 0.004 0.000 2.398 194 D HA 0.122 4.762 4.640 -0.000 0.000 0.210 194 D C 0.091 176.393 176.300 0.004 0.000 1.094 194 D CA 0.113 54.115 54.000 0.004 0.000 0.839 194 D CB -0.030 40.773 40.800 0.005 0.000 0.963 194 D HN 0.697 nan 8.370 nan 0.000 0.506 195 N N -1.029 117.673 118.700 0.003 0.000 2.934 195 N HA 0.203 4.943 4.740 -0.000 0.000 0.253 195 N C -0.082 175.429 175.510 0.001 0.000 1.466 195 N CA -0.898 52.154 53.050 0.003 0.000 0.858 195 N CB 0.504 38.992 38.487 0.003 0.000 1.459 195 N HN -0.241 nan 8.380 nan 0.000 0.532 196 I N 0.029 120.599 120.570 0.001 0.000 2.617 196 I HA -0.069 4.101 4.170 -0.000 0.000 0.256 196 I C 1.488 177.605 176.117 -0.001 0.000 1.167 196 I CA 0.866 62.166 61.300 0.000 0.000 1.469 196 I CB -1.249 36.751 38.000 0.001 0.000 1.098 196 I HN 0.611 nan 8.210 nan 0.000 0.436 197 S N 0.678 116.378 115.700 -0.000 0.000 2.370 197 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 197 S C 1.905 176.504 174.600 -0.001 0.000 1.033 197 S CA 1.276 59.476 58.200 -0.001 0.000 1.011 197 S CB -0.206 62.994 63.200 0.000 0.000 0.852 197 S HN 0.518 nan 8.310 nan 0.000 0.457 198 Q N 0.336 120.135 119.800 -0.001 0.000 2.079 198 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 198 Q C 2.317 178.315 176.000 -0.005 0.000 0.974 198 Q CA 1.288 57.091 55.803 -0.001 0.000 0.840 198 Q CB -0.386 28.353 28.738 0.001 0.000 0.898 198 Q HN 0.373 nan 8.270 nan 0.000 0.430 199 V N 1.497 121.408 119.914 -0.005 0.000 2.287 199 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 199 V C 1.948 178.037 176.094 -0.009 0.000 1.053 199 V CA 2.127 64.422 62.300 -0.007 0.000 1.027 199 V CB -0.577 31.242 31.823 -0.005 0.000 0.646 199 V HN 0.373 nan 8.190 nan 0.000 0.447 200 E N -0.276 119.920 120.200 -0.006 0.000 2.077 200 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 200 E C 2.298 178.894 176.600 -0.008 0.000 0.989 200 E CA 1.505 57.901 56.400 -0.007 0.000 0.800 200 E CB -0.145 29.553 29.700 -0.004 0.000 0.746 200 E HN 0.706 nan 8.360 nan 0.000 0.452 201 E N 0.431 120.627 120.200 -0.007 0.000 2.072 201 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 201 E C 1.989 178.582 176.600 -0.012 0.000 0.985 201 E CA 1.202 57.597 56.400 -0.008 0.000 0.801 201 E CB 0.156 29.853 29.700 -0.005 0.000 0.750 201 E HN 0.043 nan 8.360 nan 0.000 0.452 202 S N 0.769 116.460 115.700 -0.015 0.000 2.368 202 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 202 S C 1.963 176.547 174.600 -0.027 0.000 1.030 202 S CA 0.789 58.975 58.200 -0.023 0.000 0.999 202 S CB -0.214 62.970 63.200 -0.026 0.000 0.844 202 S HN 0.259 nan 8.310 nan 0.000 0.459 203 L N 1.876 123.086 121.223 -0.022 0.000 2.046 203 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 203 L C 2.688 179.547 176.870 -0.019 0.000 1.077 203 L CA 1.459 56.286 54.840 -0.022 0.000 0.747 203 L CB -0.727 41.323 42.059 -0.016 0.000 0.896 203 L HN 0.428 nan 8.230 nan 0.000 0.432 204 S N -1.315 114.376 115.700 -0.016 0.000 2.474 204 S HA -0.092 4.377 4.470 -0.000 0.000 0.235 204 S C 1.442 176.033 174.600 -0.016 0.000 0.997 204 S CA 0.716 58.908 58.200 -0.013 0.000 0.949 204 S CB -0.378 62.816 63.200 -0.010 0.000 0.766 204 S HN 0.448 nan 8.310 nan 0.000 0.517 205 N N 2.105 120.793 118.700 -0.020 0.000 2.314 205 N HA 0.108 4.848 4.740 -0.000 0.000 0.200 205 N C -0.594 174.898 175.510 -0.031 0.000 1.135 205 N CA 0.064 53.100 53.050 -0.023 0.000 0.835 205 N CB -0.159 38.314 38.487 -0.024 0.000 0.989 205 N HN 0.322 nan 8.380 nan 0.000 0.478 206 N N 0.741 119.422 118.700 -0.032 0.000 2.727 206 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 206 N C 0.248 175.720 175.510 -0.063 0.000 1.048 206 N CA 0.501 53.527 53.050 -0.040 0.000 0.714 206 N CB -1.938 36.531 38.487 -0.031 0.000 0.959 206 N HN 0.202 nan 8.380 nan 0.000 0.544 207 V N -2.610 117.261 119.914 -0.072 0.000 3.237 207 V HA 0.142 4.262 4.120 -0.000 0.000 0.305 207 V C 1.431 177.429 176.094 -0.160 0.000 1.096 207 V CA 0.192 62.424 62.300 -0.113 0.000 1.130 207 V CB 1.046 32.808 31.823 -0.101 0.000 1.048 207 V HN 0.071 nan 8.190 nan 0.000 0.484 208 D N 0.933 121.160 120.400 -0.287 0.000 2.240 208 D HA 0.157 4.796 4.640 -0.000 0.000 0.206 208 D C 0.525 176.630 176.300 -0.325 0.000 0.963 208 D CA 1.303 55.042 54.000 -0.434 0.000 0.863 208 D CB 0.637 40.815 40.800 -1.036 0.000 0.973 208 D HN 0.670 nan 8.370 nan 0.000 0.501 209 M N 0.690 120.130 119.600 -0.268 0.000 2.371 209 M HA 0.386 4.866 4.480 -0.000 0.000 0.287 209 M C -2.170 174.071 176.300 -0.098 0.000 1.149 209 M CA -0.444 54.785 55.300 -0.118 0.000 0.929 209 M CB 2.691 35.254 32.600 -0.062 0.000 1.683 209 M HN -0.296 nan 8.290 nan 0.000 0.470 210 I N 4.801 125.340 120.570 -0.052 0.000 2.436 210 I HA 0.448 4.617 4.170 -0.000 0.000 0.289 210 I C -1.324 174.775 176.117 -0.031 0.000 1.010 210 I CA -0.778 60.497 61.300 -0.042 0.000 1.098 210 I CB 2.219 40.203 38.000 -0.026 0.000 1.266 210 I HN 0.663 nan 8.210 nan 0.000 0.434 211 L N 7.340 128.539 121.223 -0.039 0.000 2.296 211 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 211 L C -1.148 175.715 176.870 -0.012 0.000 1.023 211 L CA -0.630 54.192 54.840 -0.029 0.000 0.812 211 L CB 1.101 43.129 42.059 -0.052 0.000 1.223 211 L HN 0.531 nan 8.230 nan 0.000 0.421 212 L N 4.637 125.859 121.223 -0.002 0.000 2.259 212 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 212 L C -0.573 176.299 176.870 0.004 0.000 1.051 212 L CA -0.444 54.398 54.840 0.003 0.000 0.824 212 L CB 0.938 43.001 42.059 0.007 0.000 1.206 212 L HN 0.582 nan 8.230 nan 0.000 0.429 213 D N 4.640 125.042 120.400 0.003 0.000 2.347 213 D HA 0.037 4.677 4.640 -0.000 0.000 0.235 213 D C 0.729 177.033 176.300 0.007 0.000 1.149 213 D CA -0.060 53.942 54.000 0.005 0.000 0.850 213 D CB 0.438 41.240 40.800 0.004 0.000 1.061 213 D HN 0.523 nan 8.370 nan 0.000 0.487 214 N N 3.578 122.283 118.700 0.009 0.000 2.714 214 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 214 N C -0.660 174.857 175.510 0.011 0.000 1.014 214 N CA 0.290 53.347 53.050 0.011 0.000 0.735 214 N CB -0.449 38.044 38.487 0.011 0.000 0.924 214 N HN 0.589 nan 8.380 nan 0.000 0.540 215 M N 0.442 120.049 119.600 0.011 0.000 2.368 215 M HA 0.185 4.665 4.480 -0.000 0.000 0.311 215 M C 1.075 177.383 176.300 0.012 0.000 1.168 215 M CA -0.510 54.796 55.300 0.010 0.000 1.044 215 M CB 1.309 33.914 32.600 0.009 0.000 1.506 215 M HN 0.271 nan 8.290 nan 0.000 0.475 216 S N 0.467 116.173 115.700 0.011 0.000 2.603 216 S HA 0.140 4.610 4.470 -0.000 0.000 0.268 216 S C 0.881 175.488 174.600 0.011 0.000 1.317 216 S CA -0.747 57.460 58.200 0.011 0.000 1.012 216 S CB 0.662 63.868 63.200 0.009 0.000 0.926 216 S HN 0.697 nan 8.310 nan 0.000 0.539 217 I N 2.043 122.621 120.570 0.013 0.000 2.236 217 I HA -0.202 3.968 4.170 -0.000 0.000 0.249 217 I C 2.533 178.655 176.117 0.009 0.000 1.102 217 I CA 2.324 63.631 61.300 0.012 0.000 1.365 217 I CB -0.809 37.199 38.000 0.012 0.000 1.051 217 I HN 0.947 nan 8.210 nan 0.000 0.420 218 S N -0.287 115.417 115.700 0.008 0.000 2.387 218 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 218 S C 1.914 176.517 174.600 0.005 0.000 1.026 218 S CA 1.324 59.527 58.200 0.006 0.000 0.972 218 S CB -0.588 62.615 63.200 0.005 0.000 0.814 218 S HN 0.655 nan 8.310 nan 0.000 0.477 219 E N 0.718 120.921 120.200 0.006 0.000 2.106 219 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 219 E C 1.983 178.587 176.600 0.005 0.000 0.984 219 E CA 1.421 57.824 56.400 0.005 0.000 0.806 219 E CB -0.297 29.406 29.700 0.006 0.000 0.750 219 E HN 0.601 nan 8.360 nan 0.000 0.458 220 I N 1.150 121.724 120.570 0.007 0.000 2.252 220 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 220 I C 2.244 178.364 176.117 0.006 0.000 1.102 220 I CA 1.188 62.492 61.300 0.008 0.000 1.385 220 I CB -0.126 37.880 38.000 0.011 0.000 1.064 220 I HN -0.003 nan 8.210 nan 0.000 0.414 221 K N 0.640 121.043 120.400 0.005 0.000 2.057 221 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 221 K C 2.163 178.764 176.600 0.002 0.000 1.049 221 K CA 1.322 57.611 56.287 0.004 0.000 0.931 221 K CB -0.139 32.363 32.500 0.003 0.000 0.714 221 K HN -0.028 nan 8.250 nan 0.000 0.440 222 K N 1.357 121.758 120.400 0.003 0.000 2.103 222 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 222 K C 1.761 178.361 176.600 0.001 0.000 1.048 222 K CA 1.706 57.994 56.287 0.002 0.000 0.930 222 K CB -0.407 32.094 32.500 0.002 0.000 0.716 222 K HN 0.151 nan 8.250 nan 0.000 0.444 223 A N -0.052 122.769 122.820 0.002 0.000 1.898 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 223 A C 2.330 179.914 177.584 0.000 0.000 1.181 223 A CA 1.583 53.620 52.037 0.001 0.000 0.620 223 A CB -0.706 18.295 19.000 0.002 0.000 0.819 223 A HN 0.112 nan 8.150 nan 0.000 0.442 224 V N 0.802 120.716 119.914 0.001 0.000 2.287 224 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 224 V C 2.216 178.309 176.094 -0.001 0.000 1.053 224 V CA 2.473 64.773 62.300 0.000 0.000 1.027 224 V CB -0.828 30.994 31.823 -0.001 0.000 0.646 224 V HN 0.501 nan 8.190 nan 0.000 0.447 225 D N 0.037 120.437 120.400 -0.001 0.000 2.097 225 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 225 D C 2.063 178.362 176.300 -0.002 0.000 0.984 225 D CA 1.863 55.862 54.000 -0.001 0.000 0.826 225 D CB -0.293 40.507 40.800 -0.001 0.000 0.973 225 D HN 0.620 nan 8.370 nan 0.000 0.460 226 I N -1.516 119.053 120.570 -0.002 0.000 2.353 226 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 226 I C 2.012 178.127 176.117 -0.003 0.000 1.119 226 I CA 0.764 62.062 61.300 -0.003 0.000 1.417 226 I CB -0.399 37.599 38.000 -0.003 0.000 1.078 226 I HN -0.206 nan 8.210 nan 0.000 0.421 227 V N 1.838 121.750 119.914 -0.003 0.000 2.343 227 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 227 V C 1.511 177.603 176.094 -0.003 0.000 1.051 227 V CA 2.162 64.459 62.300 -0.004 0.000 1.036 227 V CB -1.491 30.330 31.823 -0.003 0.000 0.654 227 V HN 0.832 nan 8.190 nan 0.000 0.451 228 N N -0.290 118.409 118.700 -0.002 0.000 2.727 228 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 228 N C 0.867 176.376 175.510 -0.001 0.000 1.048 228 N CA 0.347 53.396 53.050 -0.002 0.000 0.714 228 N CB -1.091 37.395 38.487 -0.002 0.000 0.959 228 N HN 0.823 nan 8.380 nan 0.000 0.544 229 G N -0.274 108.526 108.800 -0.000 0.000 2.168 229 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 229 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 229 G C 0.805 175.708 174.900 0.005 0.000 0.977 229 G CA 0.750 45.852 45.100 0.003 0.000 0.659 229 G HN 0.481 nan 8.290 nan 0.000 0.533 230 K N -0.061 120.339 120.400 0.000 0.000 2.444 230 K HA 0.294 4.614 4.320 -0.000 0.000 0.193 230 K C 0.928 177.524 176.600 -0.008 0.000 1.024 230 K CA 0.984 57.269 56.287 -0.003 0.000 1.077 230 K CB 0.620 33.116 32.500 -0.007 0.000 0.833 230 K HN 0.593 nan 8.250 nan 0.000 0.517 231 S N -0.475 115.223 115.700 -0.003 0.000 2.547 231 S HA 0.310 4.780 4.470 -0.000 0.000 0.270 231 S C -0.922 173.692 174.600 0.022 0.000 1.150 231 S CA -0.759 57.437 58.200 -0.008 0.000 0.850 231 S CB 1.415 64.597 63.200 -0.030 0.000 1.118 231 S HN -0.158 nan 8.310 nan 0.000 0.461 232 V N 3.649 123.595 119.914 0.054 0.000 2.740 232 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 232 V C -0.027 176.115 176.094 0.080 0.000 1.054 232 V CA 0.097 62.464 62.300 0.111 0.000 1.106 232 V CB 0.665 32.630 31.823 0.237 0.000 0.957 232 V HN 0.715 nan 8.190 nan 0.000 0.486 233 L N 4.570 125.844 121.223 0.086 0.000 2.333 233 L HA 0.592 4.932 4.340 -0.000 0.000 0.280 233 L C -0.193 176.742 176.870 0.107 0.000 1.004 233 L CA -0.243 54.635 54.840 0.062 0.000 0.820 233 L CB 1.844 43.921 42.059 0.029 0.000 1.247 233 L HN 0.723 nan 8.230 nan 0.000 0.416 234 E N 2.595 122.847 120.200 0.086 0.000 2.266 234 E HA 0.537 4.886 4.350 -0.000 0.000 0.268 234 E C -1.677 174.950 176.600 0.046 0.000 0.879 234 E CA -0.686 55.774 56.400 0.101 0.000 0.762 234 E CB 2.607 32.351 29.700 0.072 0.000 1.199 234 E HN 0.261 nan 8.360 nan 0.000 0.422 235 V N 2.860 122.804 119.914 0.049 0.000 2.435 235 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 235 V C -0.211 175.895 176.094 0.019 0.000 1.030 235 V CA -0.411 61.906 62.300 0.029 0.000 0.881 235 V CB 1.593 33.434 31.823 0.031 0.000 0.983 235 V HN 0.633 nan 8.190 nan 0.000 0.445 236 S N 2.058 117.763 115.700 0.008 0.000 2.600 236 S HA 0.989 5.459 4.470 -0.000 0.000 0.300 236 S C 0.274 174.878 174.600 0.005 0.000 1.087 236 S CA 0.280 58.480 58.200 -0.000 0.000 0.965 236 S CB 1.941 65.138 63.200 -0.005 0.000 1.089 236 S HN 1.433 nan 8.310 nan 0.000 0.496 237 G N 0.042 108.845 108.800 0.004 0.000 2.247 237 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.229 237 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.229 237 G C -0.570 174.341 174.900 0.018 0.000 1.345 237 G CA -0.192 44.914 45.100 0.011 0.000 1.100 237 G HN 0.969 nan 8.290 nan 0.000 0.473 238 C N 2.301 121.617 119.300 0.026 0.000 2.645 238 C HA 0.586 5.045 4.460 -0.000 0.000 0.451 238 C C 0.676 175.699 174.990 0.054 0.000 1.018 238 C CA -0.307 58.733 59.018 0.037 0.000 1.180 238 C CB -2.451 25.309 27.740 0.033 0.000 1.563 238 C HN 0.639 nan 8.230 nan 0.000 0.551 239 V N 7.441 127.393 119.914 0.063 0.000 2.350 239 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 239 V C -0.038 176.179 176.094 0.205 0.000 1.028 239 V CA -0.140 62.225 62.300 0.108 0.000 0.860 239 V CB 1.235 33.093 31.823 0.059 0.000 0.990 239 V HN 0.937 nan 8.190 nan 0.000 0.453 240 N N 3.468 122.312 118.700 0.240 0.000 2.577 240 N HA 0.488 5.228 4.740 -0.000 0.000 0.285 240 N C 0.411 176.028 175.510 0.178 0.000 1.309 240 N CA -0.969 52.243 53.050 0.270 0.000 0.798 240 N CB 1.293 39.856 38.487 0.128 0.000 1.463 240 N HN 0.278 nan 8.380 nan 0.000 0.518 241 I N -0.666 119.848 120.570 -0.093 0.000 2.493 241 I HA -0.071 4.099 4.170 -0.000 0.000 0.254 241 I C 2.535 178.557 176.117 -0.158 0.000 1.160 241 I CA 1.512 62.573 61.300 -0.398 0.000 1.445 241 I CB -0.577 37.110 38.000 -0.522 0.000 1.086 241 I HN 0.716 nan 8.210 nan 0.000 0.433 242 R N 0.855 121.315 120.500 -0.065 0.000 2.236 242 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 242 R C 1.540 177.838 176.300 -0.003 0.000 1.036 242 R CA 1.405 57.485 56.100 -0.034 0.000 1.001 242 R CB -1.805 28.483 30.300 -0.020 0.000 0.896 242 R HN 0.863 nan 8.270 nan 0.000 0.464 243 N N -1.297 117.419 118.700 0.026 0.000 2.184 243 N HA 0.003 4.743 4.740 -0.000 0.000 0.206 243 N C 1.342 176.889 175.510 0.060 0.000 1.151 243 N CA 0.572 53.646 53.050 0.039 0.000 0.878 243 N CB 0.657 39.170 38.487 0.044 0.000 1.014 243 N HN 0.059 nan 8.380 nan 0.000 0.512 244 V N 1.871 121.841 119.914 0.093 0.000 2.490 244 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 244 V C 2.605 178.748 176.094 0.081 0.000 1.061 244 V CA 1.712 64.095 62.300 0.137 0.000 1.064 244 V CB -0.648 31.350 31.823 0.291 0.000 0.670 244 V HN 0.341 nan 8.190 nan 0.000 0.461 245 R N -0.168 120.359 120.500 0.045 0.000 2.092 245 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 245 R C 2.102 178.416 176.300 0.023 0.000 1.119 245 R CA 2.110 58.227 56.100 0.028 0.000 0.970 245 R CB -0.365 29.940 30.300 0.009 0.000 0.864 245 R HN 0.723 nan 8.270 nan 0.000 0.440 246 N N 0.070 118.784 118.700 0.022 0.000 2.069 246 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 246 N C 1.790 177.312 175.510 0.021 0.000 1.031 246 N CA 1.705 54.766 53.050 0.018 0.000 0.852 246 N CB -0.137 38.361 38.487 0.017 0.000 1.018 246 N HN 0.171 nan 8.380 nan 0.000 0.423 247 I N 1.087 121.676 120.570 0.031 0.000 2.163 247 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 247 I C 2.458 178.590 176.117 0.026 0.000 1.085 247 I CA 1.030 62.349 61.300 0.032 0.000 1.347 247 I CB -0.394 37.634 38.000 0.045 0.000 1.044 247 I HN 0.186 nan 8.210 nan 0.000 0.408 248 A N 0.635 123.473 122.820 0.029 0.000 1.972 248 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 248 A C 2.225 179.813 177.584 0.005 0.000 1.169 248 A CA 1.358 53.406 52.037 0.018 0.000 0.635 248 A CB -0.836 18.178 19.000 0.024 0.000 0.810 248 A HN 0.434 nan 8.150 nan 0.000 0.446 249 L N 0.414 121.641 121.223 0.007 0.000 2.551 249 L HA -0.086 4.254 4.340 -0.000 0.000 0.228 249 L C 2.591 179.461 176.870 -0.000 0.000 1.153 249 L CA 1.215 56.056 54.840 0.002 0.000 0.851 249 L CB -0.539 41.522 42.059 0.003 0.000 0.959 249 L HN 0.645 nan 8.230 nan 0.000 0.451 250 T N -3.873 110.682 114.554 0.002 0.000 2.962 250 T HA 0.023 4.372 4.350 -0.000 0.000 0.270 250 T C 1.573 176.271 174.700 -0.004 0.000 1.088 250 T CA 0.846 62.947 62.100 0.001 0.000 1.127 250 T CB 0.114 68.985 68.868 0.005 0.000 0.883 250 T HN 0.466 nan 8.240 nan 0.000 0.493 251 G N 0.773 109.568 108.800 -0.009 0.000 2.184 251 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.206 251 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.206 251 G C 0.207 175.093 174.900 -0.023 0.000 0.995 251 G CA -0.001 45.089 45.100 -0.016 0.000 0.651 251 G HN 1.371 nan 8.290 nan 0.000 0.511 252 V N -1.734 118.170 119.914 -0.017 0.000 3.287 252 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 252 V C 1.122 177.178 176.094 -0.064 0.000 1.103 252 V CA 0.891 63.180 62.300 -0.019 0.000 1.159 252 V CB 0.956 32.783 31.823 0.007 0.000 1.036 252 V HN 0.115 nan 8.190 nan 0.000 0.487 253 D N -0.044 120.297 120.400 -0.098 0.000 2.262 253 D HA 0.136 4.776 4.640 -0.000 0.000 0.212 253 D C -0.296 175.693 176.300 -0.519 0.000 0.964 253 D CA 1.476 55.285 54.000 -0.317 0.000 0.875 253 D CB 0.338 40.935 40.800 -0.339 0.000 0.996 253 D HN 0.676 nan 8.370 nan 0.000 0.497 254 Y N -0.413 119.891 120.300 0.007 0.000 2.524 254 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 254 Y C -0.387 175.511 175.900 -0.003 0.000 1.005 254 Y CA -0.848 57.254 58.100 0.003 0.000 1.025 254 Y CB 2.019 40.478 38.460 -0.001 0.000 1.275 254 Y HN -0.311 nan 8.280 nan 0.000 0.460 255 I N 2.355 123.022 120.570 0.162 0.000 2.439 255 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 255 I C -0.783 175.356 176.117 0.037 0.000 1.021 255 I CA -0.703 60.644 61.300 0.078 0.000 1.091 255 I CB 1.761 39.794 38.000 0.054 0.000 1.242 255 I HN 0.577 nan 8.210 nan 0.000 0.439 256 S N 7.000 122.705 115.700 0.007 0.000 2.508 256 S HA 0.752 5.222 4.470 -0.000 0.000 0.284 256 S C -0.480 174.076 174.600 -0.073 0.000 1.192 256 S CA -0.677 57.502 58.200 -0.034 0.000 1.070 256 S CB 1.569 64.751 63.200 -0.029 0.000 1.004 256 S HN 0.463 nan 8.310 nan 0.000 0.493 257 I N 2.366 122.860 120.570 -0.126 0.000 2.468 257 I HA 0.344 4.513 4.170 -0.000 0.000 0.285 257 I C 1.291 177.327 176.117 -0.135 0.000 1.039 257 I CA -1.003 60.185 61.300 -0.187 0.000 1.074 257 I CB 1.750 39.492 38.000 -0.431 0.000 1.228 257 I HN 0.904 nan 8.210 nan 0.000 0.436 258 G N 3.840 112.596 108.800 -0.075 0.000 2.422 258 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 258 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 258 G C 1.537 176.426 174.900 -0.017 0.000 1.146 258 G CA 1.179 46.261 45.100 -0.030 0.000 0.769 258 G HN 0.819 nan 8.290 nan 0.000 0.547 259 C N 0.931 120.212 119.300 -0.030 0.000 2.491 259 C HA 0.280 4.740 4.460 -0.000 0.000 0.277 259 C C 2.653 177.673 174.990 0.049 0.000 1.455 259 C CA 0.115 59.154 59.018 0.034 0.000 1.758 259 C CB -1.397 26.380 27.740 0.061 0.000 1.745 259 C HN 0.536 nan 8.230 nan 0.000 0.558 260 I N 1.010 121.536 120.570 -0.073 0.000 3.251 260 I HA 0.097 4.266 4.170 -0.000 0.000 0.277 260 I C 1.702 177.709 176.117 -0.183 0.000 1.268 260 I CA 1.548 62.782 61.300 -0.110 0.000 1.449 260 I CB -0.656 37.221 38.000 -0.204 0.000 1.083 260 I HN 0.440 nan 8.210 nan 0.000 0.464 261 T N -1.771 112.746 114.554 -0.061 0.000 3.043 261 T HA 0.294 4.644 4.350 -0.000 0.000 0.272 261 T C 0.214 175.047 174.700 0.221 0.000 0.990 261 T CA -0.233 61.844 62.100 -0.038 0.000 0.897 261 T CB -0.511 68.349 68.868 -0.014 0.000 1.111 261 T HN 0.614 nan 8.240 nan 0.000 0.529 262 N N -0.520 118.345 118.700 0.274 0.000 2.525 262 N HA 0.499 5.239 4.740 -0.000 0.000 0.270 262 N C -0.528 175.132 175.510 0.250 0.000 1.321 262 N CA -0.432 52.790 53.050 0.286 0.000 0.797 262 N CB 1.404 39.978 38.487 0.145 0.000 1.529 262 N HN -0.067 nan 8.380 nan 0.000 0.491 263 S N -1.372 114.372 115.700 0.072 0.000 3.641 263 S HA -0.175 4.295 4.470 -0.000 0.000 0.346 263 S C -0.584 174.049 174.600 0.054 0.000 1.074 263 S CA 1.081 59.285 58.200 0.007 0.000 1.026 263 S CB -2.478 60.749 63.200 0.045 0.000 0.908 263 S HN 0.692 nan 8.310 nan 0.000 0.479 264 F N -0.955 118.991 119.950 -0.007 0.000 2.575 264 F HA 0.812 5.339 4.527 -0.000 0.000 0.330 264 F C 0.016 175.806 175.800 -0.017 0.000 1.056 264 F CA -1.503 56.493 58.000 -0.007 0.000 0.964 264 F CB 0.772 39.755 39.000 -0.028 0.000 1.258 264 F HN -0.111 nan 8.300 nan 0.000 0.484 265 Q N 2.368 122.211 119.800 0.071 0.000 2.295 265 Q HA 0.214 4.554 4.340 -0.000 0.000 0.259 265 Q C -0.544 175.515 176.000 0.098 0.000 0.976 265 Q CA -0.095 55.702 55.803 -0.010 0.000 0.923 265 Q CB 0.862 29.626 28.738 0.043 0.000 1.185 265 Q HN 0.814 nan 8.270 nan 0.000 0.410 266 N N 2.062 120.742 118.700 -0.033 0.000 2.374 266 N HA -0.007 4.732 4.740 -0.000 0.000 0.241 266 N C -0.165 175.398 175.510 0.088 0.000 1.262 266 N CA 0.236 53.339 53.050 0.089 0.000 0.880 266 N CB 0.704 39.206 38.487 0.024 0.000 1.105 266 N HN 0.080 nan 8.380 nan 0.000 0.438 267 K N 1.496 121.957 120.400 0.101 0.000 2.118 267 K HA 0.115 4.435 4.320 -0.000 0.000 0.267 267 K C -0.810 175.822 176.600 0.053 0.000 0.991 267 K CA -0.482 55.847 56.287 0.070 0.000 0.916 267 K CB 1.026 33.567 32.500 0.069 0.000 1.041 267 K HN 0.506 nan 8.250 nan 0.000 0.455 268 D N 3.050 123.474 120.400 0.040 0.000 2.336 268 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 268 D C -0.610 175.713 176.300 0.037 0.000 1.213 268 D CA -0.163 53.856 54.000 0.032 0.000 0.870 268 D CB -0.044 40.770 40.800 0.023 0.000 1.076 268 D HN 0.319 nan 8.370 nan 0.000 0.483 269 I N 2.407 123.002 120.570 0.041 0.000 2.608 269 I HA 0.645 4.814 4.170 -0.000 0.000 0.295 269 I C 0.664 176.808 176.117 0.045 0.000 1.049 269 I CA -0.973 60.355 61.300 0.047 0.000 1.063 269 I CB 2.486 40.520 38.000 0.056 0.000 1.248 269 I HN 0.379 nan 8.210 nan 0.000 0.424 270 G N 3.975 112.807 108.800 0.053 0.000 2.680 270 G HA2 0.673 4.632 3.960 -0.000 0.000 0.290 270 G HA3 0.673 4.632 3.960 -0.000 0.000 0.290 270 G C -2.085 172.861 174.900 0.077 0.000 1.355 270 G CA -0.618 44.514 45.100 0.053 0.000 0.903 270 G HN 0.370 nan 8.290 nan 0.000 0.474 271 L N 1.297 122.566 121.223 0.075 0.000 2.276 271 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 271 L C -1.057 175.876 176.870 0.104 0.000 1.024 271 L CA -0.750 54.156 54.840 0.109 0.000 0.826 271 L CB 1.105 43.210 42.059 0.077 0.000 1.211 271 L HN 0.305 nan 8.230 nan 0.000 0.422 272 D N 5.920 126.399 120.400 0.131 0.000 2.168 272 D HA 0.458 5.098 4.640 -0.000 0.000 0.246 272 D C -0.330 176.054 176.300 0.139 0.000 1.050 272 D CA -0.129 53.935 54.000 0.106 0.000 0.857 272 D CB 2.283 43.131 40.800 0.080 0.000 1.169 272 D HN 0.240 nan 8.370 nan 0.000 0.453 273 I N 1.077 121.712 120.570 0.108 0.000 2.603 273 I HA 0.435 4.605 4.170 -0.000 0.000 0.300 273 I C 0.842 177.007 176.117 0.080 0.000 1.017 273 I CA -0.771 60.599 61.300 0.116 0.000 1.098 273 I CB 1.140 39.195 38.000 0.093 0.000 1.279 273 I HN 0.509 nan 8.210 nan 0.000 0.437 274 E N 0.000 120.247 120.200 0.078 0.000 2.725 274 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 274 E CA 0.000 56.432 56.400 0.053 0.000 0.976 274 E CB 0.000 29.724 29.700 0.039 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440