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 3adr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PcRGLHSIPA GPVEFPEIAT VYVXcGEKLT VXIDAGVSNS IADFSFLDKL DATA SEQUENCE DYIVLTHLHI DHIGLLPELL QVYKAKVLVK SGFKKYLTSE DGLKKLNESA DATA SEQUENCE EKVLGDLYYV YGGLEKKLDQ DKVIEVEGNE EFDLGGYRXR LIYTPGHARH DATA SEQUENCE HXSVLVDDFL FTGDSAGAYF NGVVIPTTPP VIDYKXYXES LKRQIELKPK DATA SEQUENCE VVGFAHGGLV SPKIXEEHLK QXLSKEEIQI NVDIGGVAGE ILRKQIEVNL DATA SEQUENCE RGLRESKKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.343 177.300 0.072 0.000 1.155 2 P CA 0.000 63.132 63.100 0.054 0.000 0.800 2 P CB 0.000 31.727 31.700 0.045 0.000 0.726 3 c N 1.308 119.952 118.600 0.072 0.000 2.527 3 c HA 0.752 5.211 4.570 -0.184 0.000 0.396 3 c C 0.058 174.216 174.090 0.112 0.000 1.289 3 c CA 0.114 56.505 56.329 0.105 0.000 2.047 3 c CB -0.663 41.890 42.510 0.073 0.000 2.568 3 c HN 0.428 nan 8.230 nan 0.000 0.573 4 R N 3.206 123.804 120.500 0.165 0.000 2.764 4 R HA 0.685 4.914 4.340 -0.184 0.000 0.270 4 R C 0.193 176.568 176.300 0.124 0.000 1.014 4 R CA 0.474 56.647 56.100 0.122 0.000 0.904 4 R CB 1.162 31.523 30.300 0.102 0.000 1.236 4 R HN 1.462 nan 8.270 nan 0.000 0.466 5 G N 0.402 109.199 108.800 -0.006 0.000 2.660 5 G HA2 -0.215 3.635 3.960 -0.184 0.000 0.215 5 G HA3 -0.215 3.635 3.960 -0.184 0.000 0.215 5 G C -1.645 173.146 174.900 -0.182 0.000 1.345 5 G CA -0.309 44.717 45.100 -0.124 0.000 0.877 5 G HN 0.480 nan 8.290 nan 0.000 0.549 6 L N 0.557 121.601 121.223 -0.298 0.000 2.313 6 L HA 0.846 5.075 4.340 -0.184 0.000 0.283 6 L C -0.429 176.235 176.870 -0.344 0.000 1.013 6 L CA -0.952 53.746 54.840 -0.237 0.000 0.816 6 L CB 1.517 43.408 42.059 -0.281 0.000 1.236 6 L HN 0.704 nan 8.230 nan 0.000 0.419 7 H N 2.182 121.240 119.070 -0.020 0.000 2.505 7 H HA 0.601 5.048 4.556 -0.182 0.000 0.338 7 H C -0.726 174.640 175.328 0.063 0.000 1.057 7 H CA -0.537 55.500 56.048 -0.018 0.000 1.202 7 H CB 1.623 31.356 29.762 -0.049 0.000 1.466 7 H HN 0.526 nan 8.280 nan 0.000 0.499 8 S N 4.400 120.166 115.700 0.110 0.000 2.520 8 S HA 0.366 4.725 4.470 -0.184 0.000 0.324 8 S C -0.363 174.224 174.600 -0.023 0.000 1.069 8 S CA -0.717 57.498 58.200 0.024 0.000 1.121 8 S CB 0.154 63.417 63.200 0.105 0.000 0.971 8 S HN 0.379 nan 8.310 nan 0.000 0.463 9 I N 5.403 125.953 120.570 -0.034 0.000 2.378 9 I HA 0.389 4.448 4.170 -0.184 0.000 0.291 9 I C -2.329 173.758 176.117 -0.049 0.000 0.992 9 I CA -3.252 58.042 61.300 -0.009 0.000 1.154 9 I CB 1.114 39.161 38.000 0.078 0.000 1.315 9 I HN 0.261 nan 8.210 nan 0.000 0.448 10 P HA 0.171 nan 4.420 nan 0.000 0.271 10 P C -0.157 177.125 177.300 -0.030 0.000 1.226 10 P CA -0.194 62.894 63.100 -0.021 0.000 0.765 10 P CB 1.224 32.936 31.700 0.020 0.000 0.835 11 A N 3.272 126.079 122.820 -0.023 0.000 2.616 11 A HA 0.515 4.724 4.320 -0.184 0.000 0.294 11 A C 0.887 178.455 177.584 -0.027 0.000 1.091 11 A CA -0.236 51.798 52.037 -0.004 0.000 0.971 11 A CB -0.084 18.948 19.000 0.054 0.000 1.222 11 A HN 0.550 nan 8.150 nan 0.000 0.521 12 G N 0.653 109.438 108.800 -0.025 0.000 2.525 12 G HA2 0.555 4.404 3.960 -0.184 0.000 0.287 12 G HA3 0.555 4.404 3.960 -0.184 0.000 0.287 12 G C -2.521 172.403 174.900 0.039 0.000 1.350 12 G CA -1.540 43.542 45.100 -0.029 0.000 1.039 12 G HN 0.191 nan 8.290 nan 0.000 0.513 13 P HA 0.084 nan 4.420 nan 0.000 0.274 13 P C 1.488 178.855 177.300 0.112 0.000 1.246 13 P CA -0.046 63.124 63.100 0.117 0.000 0.795 13 P CB 1.315 33.118 31.700 0.172 0.000 1.006 14 V N -0.969 118.994 119.914 0.083 0.000 2.568 14 V HA -0.238 3.771 4.120 -0.184 0.000 0.253 14 V C 1.799 177.946 176.094 0.087 0.000 1.072 14 V CA 1.907 64.250 62.300 0.071 0.000 1.084 14 V CB -1.813 30.038 31.823 0.045 0.000 0.676 14 V HN 0.375 nan 8.190 nan 0.000 0.469 15 E N -0.301 119.961 120.200 0.104 0.000 2.274 15 E HA 0.111 4.350 4.350 -0.184 0.000 0.194 15 E C 0.495 177.198 176.600 0.172 0.000 0.996 15 E CA 0.815 57.275 56.400 0.100 0.000 0.840 15 E CB 0.038 29.789 29.700 0.086 0.000 0.772 15 E HN 0.631 nan 8.360 nan 0.000 0.491 16 F N -0.767 119.201 119.950 0.029 0.000 3.098 16 F HA 0.291 4.707 4.527 -0.186 0.000 0.403 16 F C -2.642 173.185 175.800 0.045 0.000 1.195 16 F CA -2.840 55.175 58.000 0.026 0.000 1.220 16 F CB 1.035 40.040 39.000 0.010 0.000 2.443 16 F HN -0.144 nan 8.300 nan 0.000 0.632 17 P HA -0.155 nan 4.420 nan 0.000 0.216 17 P C 1.158 178.528 177.300 0.117 0.000 1.150 17 P CA 1.527 64.724 63.100 0.161 0.000 0.843 17 P CB 0.364 32.139 31.700 0.125 0.000 0.787 18 E N -1.103 119.237 120.200 0.234 0.000 2.511 18 E HA 0.009 4.248 4.350 -0.184 0.000 0.196 18 E C 1.734 178.323 176.600 -0.019 0.000 1.066 18 E CA 0.059 56.565 56.400 0.177 0.000 0.871 18 E CB -0.574 29.348 29.700 0.370 0.000 0.863 18 E HN 0.364 nan 8.360 nan 0.000 0.520 19 I N 0.368 120.620 120.570 -0.531 0.000 2.614 19 I HA -0.123 3.936 4.170 -0.184 0.000 0.258 19 I C 0.536 176.690 176.117 0.063 0.000 1.189 19 I CA 0.368 61.289 61.300 -0.631 0.000 1.462 19 I CB 0.262 37.658 38.000 -1.006 0.000 1.092 19 I HN -0.122 nan 8.210 nan 0.000 0.442 20 A N -0.513 122.307 122.820 0.001 0.000 2.422 20 A HA 0.674 4.883 4.320 -0.184 0.000 0.302 20 A C -0.566 176.972 177.584 -0.078 0.000 1.041 20 A CA -0.352 51.679 52.037 -0.010 0.000 0.708 20 A CB 1.230 20.150 19.000 -0.135 0.000 1.257 20 A HN 0.077 nan 8.150 nan 0.000 0.414 21 T N 1.518 115.989 114.554 -0.139 0.000 2.812 21 T HA 0.539 4.778 4.350 -0.184 0.000 0.282 21 T C -0.634 173.848 174.700 -0.362 0.000 0.990 21 T CA -0.319 61.631 62.100 -0.251 0.000 0.960 21 T CB 1.340 70.001 68.868 -0.345 0.000 0.948 21 T HN 0.494 nan 8.240 nan 0.000 0.438 22 V N 4.099 123.844 119.914 -0.281 0.000 2.427 22 V HA 0.466 4.475 4.120 -0.184 0.000 0.286 22 V C -1.088 174.833 176.094 -0.289 0.000 1.034 22 V CA -0.755 61.438 62.300 -0.178 0.000 0.893 22 V CB 0.884 32.751 31.823 0.074 0.000 0.982 22 V HN 0.786 nan 8.190 nan 0.000 0.452 23 Y N 3.125 123.396 120.300 -0.047 0.000 2.387 23 Y HA 0.731 5.172 4.550 -0.183 0.000 0.336 23 Y C 0.224 176.023 175.900 -0.169 0.000 1.067 23 Y CA -0.614 57.413 58.100 -0.123 0.000 1.114 23 Y CB 1.892 40.121 38.460 -0.385 0.000 1.208 23 Y HN 0.361 nan 8.280 nan 0.000 0.458 27 G N 0.972 109.743 108.800 -0.047 0.000 2.588 27 G HA2 0.447 4.297 3.960 -0.184 0.000 0.281 27 G HA3 0.447 4.297 3.960 -0.184 0.000 0.281 27 G C 0.581 175.568 174.900 0.145 0.000 1.236 27 G CA -0.193 44.969 45.100 0.103 0.000 0.969 27 G HN 0.763 nan 8.290 nan 0.000 0.504 28 E N -0.612 119.712 120.200 0.206 0.000 2.285 28 E HA -0.031 4.209 4.350 -0.184 0.000 0.194 28 E C 1.787 178.440 176.600 0.088 0.000 0.997 28 E CA 0.753 57.230 56.400 0.129 0.000 0.845 28 E CB 0.242 30.011 29.700 0.114 0.000 0.782 28 E HN 0.437 nan 8.360 nan 0.000 0.491 29 K N -0.403 120.055 120.400 0.097 0.000 2.367 29 K HA 0.243 4.452 4.320 -0.184 0.000 0.198 29 K C 0.421 177.056 176.600 0.059 0.000 1.132 29 K CA 0.251 56.582 56.287 0.074 0.000 0.941 29 K CB 0.920 33.472 32.500 0.087 0.000 1.052 29 K HN -0.072 nan 8.250 nan 0.000 0.507 30 L N 0.931 122.196 121.223 0.070 0.000 2.388 30 L HA 0.384 4.613 4.340 -0.184 0.000 0.264 30 L C -0.801 176.068 176.870 -0.001 0.000 0.998 30 L CA -0.788 54.075 54.840 0.039 0.000 0.817 30 L CB 2.408 44.531 42.059 0.107 0.000 1.338 30 L HN -0.138 nan 8.230 nan 0.000 0.414 31 T N 1.881 116.399 114.554 -0.060 0.000 2.770 31 T HA 0.645 4.884 4.350 -0.184 0.000 0.283 31 T C -0.184 174.439 174.700 -0.128 0.000 0.988 31 T CA -0.327 61.711 62.100 -0.103 0.000 0.957 31 T CB 1.791 70.569 68.868 -0.150 0.000 0.930 31 T HN 0.213 nan 8.240 nan 0.000 0.443 35 D N 3.563 123.938 120.400 -0.043 0.000 10.807 35 D HA -0.112 4.418 4.640 -0.184 0.000 0.359 35 D C -0.174 176.075 176.300 -0.085 0.000 3.110 35 D CA 1.142 55.134 54.000 -0.014 0.000 2.589 35 D CB -0.161 40.678 40.800 0.066 0.000 1.188 35 D HN 0.854 nan 8.370 nan 0.000 0.949 36 A N 0.360 123.136 122.820 -0.073 0.000 2.543 36 A HA 0.651 4.860 4.320 -0.184 0.000 0.279 36 A C 0.914 178.472 177.584 -0.044 0.000 0.917 36 A CA 1.418 53.397 52.037 -0.097 0.000 1.036 36 A CB -0.003 18.940 19.000 -0.096 0.000 1.227 36 A HN 1.809 nan 8.150 nan 0.000 0.503 37 G N -0.550 108.215 108.800 -0.058 0.000 2.804 37 G HA2 0.126 3.976 3.960 -0.184 0.000 0.230 37 G HA3 0.126 3.976 3.960 -0.184 0.000 0.230 37 G C 0.209 175.052 174.900 -0.095 0.000 1.386 37 G CA 0.049 45.111 45.100 -0.063 0.000 0.875 37 G HN 1.849 nan 8.290 nan 0.000 0.557 38 V N -2.352 117.508 119.914 -0.089 0.000 2.785 38 V HA 0.731 4.740 4.120 -0.184 0.000 0.300 38 V C 1.489 177.575 176.094 -0.012 0.000 1.062 38 V CA 0.869 63.123 62.300 -0.077 0.000 1.029 38 V CB 1.190 32.967 31.823 -0.076 0.000 1.024 38 V HN 1.373 nan 8.190 nan 0.000 0.477 39 S N 2.296 117.993 115.700 -0.005 0.000 2.387 39 S HA -0.150 4.209 4.470 -0.184 0.000 0.230 39 S C 1.379 175.987 174.600 0.013 0.000 1.035 39 S CA 2.077 60.277 58.200 0.001 0.000 1.014 39 S CB -0.506 62.683 63.200 -0.019 0.000 0.836 39 S HN 0.926 nan 8.310 nan 0.000 0.466 40 N N 1.313 120.026 118.700 0.021 0.000 2.362 40 N HA 0.127 4.756 4.740 -0.184 0.000 0.204 40 N C 0.035 175.567 175.510 0.037 0.000 1.166 40 N CA 0.066 53.134 53.050 0.030 0.000 0.831 40 N CB 0.158 38.667 38.487 0.037 0.000 1.008 40 N HN 0.194 nan 8.380 nan 0.000 0.472 41 S N 0.797 116.518 115.700 0.034 0.000 2.580 41 S HA 0.274 4.634 4.470 -0.184 0.000 0.274 41 S C 1.147 175.763 174.600 0.026 0.000 1.329 41 S CA -0.656 57.563 58.200 0.032 0.000 1.036 41 S CB 0.455 63.673 63.200 0.030 0.000 0.919 41 S HN 0.310 nan 8.310 nan 0.000 0.515 42 I N 1.967 122.544 120.570 0.011 0.000 3.889 42 I HA 0.518 4.578 4.170 -0.184 0.000 0.332 42 I C 0.633 176.725 176.117 -0.041 0.000 1.493 42 I CA -0.824 60.475 61.300 -0.002 0.000 1.158 42 I CB -0.359 37.641 38.000 -0.001 0.000 1.117 42 I HN 0.519 nan 8.210 nan 0.000 0.411 43 A N 1.870 124.649 122.820 -0.068 0.000 2.565 43 A HA 0.021 4.230 4.320 -0.184 0.000 0.237 43 A C -0.295 177.100 177.584 -0.315 0.000 1.053 43 A CA 0.434 52.336 52.037 -0.226 0.000 0.755 43 A CB -0.045 18.793 19.000 -0.270 0.000 0.980 43 A HN 0.578 nan 8.150 nan 0.000 0.506 44 D N 1.449 121.616 120.400 -0.388 0.000 2.381 44 D HA 0.505 5.035 4.640 -0.184 0.000 0.235 44 D C -0.622 175.452 176.300 -0.376 0.000 1.068 44 D CA -0.367 53.479 54.000 -0.257 0.000 0.832 44 D CB 0.264 41.009 40.800 -0.092 0.000 1.101 44 D HN 0.270 nan 8.370 nan 0.000 0.515 45 F N 1.559 121.493 119.950 -0.026 0.000 2.647 45 F HA 0.096 4.511 4.527 -0.187 0.000 0.300 45 F C 2.252 177.835 175.800 -0.363 0.000 1.106 45 F CA -0.255 57.572 58.000 -0.288 0.000 1.313 45 F CB 0.058 38.882 39.000 -0.294 0.000 1.007 45 F HN 0.361 nan 8.300 nan 0.000 0.536 46 S N 0.081 115.785 115.700 0.005 0.000 2.537 46 S HA -0.249 4.111 4.470 -0.184 0.000 0.240 46 S C 1.759 176.374 174.600 0.024 0.000 0.981 46 S CA 0.765 58.985 58.200 0.035 0.000 0.948 46 S CB -1.340 61.889 63.200 0.047 0.000 0.759 46 S HN 0.513 nan 8.310 nan 0.000 0.531 47 F N 0.900 120.878 119.950 0.047 0.000 2.771 47 F HA 0.461 4.877 4.527 -0.184 0.000 0.299 47 F C 0.305 176.091 175.800 -0.023 0.000 1.177 47 F CA -0.800 57.199 58.000 -0.002 0.000 1.450 47 F CB -0.595 38.378 39.000 -0.045 0.000 1.114 47 F HN 0.066 nan 8.300 nan 0.000 0.587 48 L N 1.970 122.959 121.223 -0.391 0.000 2.289 48 L HA 0.254 4.484 4.340 -0.184 0.000 0.285 48 L C 0.621 177.479 176.870 -0.021 0.000 1.049 48 L CA -0.552 54.110 54.840 -0.297 0.000 0.804 48 L CB 1.406 43.099 42.059 -0.611 0.000 1.195 48 L HN 0.094 nan 8.230 nan 0.000 0.428 49 D N 0.881 121.281 120.400 0.000 0.000 2.271 49 D HA -0.004 4.525 4.640 -0.184 0.000 0.206 49 D C 0.130 176.488 176.300 0.097 0.000 0.967 49 D CA 0.333 54.370 54.000 0.062 0.000 0.867 49 D CB 0.303 41.124 40.800 0.035 0.000 0.960 49 D HN 0.474 nan 8.370 nan 0.000 0.509 50 K N -1.121 119.278 120.400 -0.001 0.000 2.556 50 K HA 0.581 4.790 4.320 -0.184 0.000 0.274 50 K C -2.047 174.392 176.600 -0.268 0.000 0.966 50 K CA -1.235 55.040 56.287 -0.020 0.000 0.865 50 K CB 1.830 34.316 32.500 -0.024 0.000 1.444 50 K HN 0.010 nan 8.250 nan 0.000 0.433 51 L N 2.200 123.246 121.223 -0.295 0.000 2.482 51 L HA 0.368 4.597 4.340 -0.184 0.000 0.269 51 L C -0.542 176.161 176.870 -0.278 0.000 0.967 51 L CA -0.020 54.568 54.840 -0.419 0.000 0.851 51 L CB 1.820 43.419 42.059 -0.766 0.000 1.242 51 L HN 0.868 nan 8.230 nan 0.000 0.404 52 D N 3.509 123.735 120.400 -0.291 0.000 2.197 52 D HA 0.020 4.549 4.640 -0.184 0.000 0.212 52 D C -0.537 175.385 176.300 -0.630 0.000 0.963 52 D CA 1.534 55.266 54.000 -0.446 0.000 0.864 52 D CB 0.405 40.939 40.800 -0.444 0.000 1.009 52 D HN 0.343 nan 8.370 nan 0.000 0.479 53 Y N -0.590 119.595 120.300 -0.191 0.000 2.524 53 Y HA 0.468 4.908 4.550 -0.185 0.000 0.347 53 Y C -0.353 175.411 175.900 -0.227 0.000 1.005 53 Y CA -0.815 57.160 58.100 -0.208 0.000 1.025 53 Y CB 2.029 40.315 38.460 -0.289 0.000 1.275 53 Y HN -0.287 nan 8.280 nan 0.000 0.460 54 I N 3.282 123.846 120.570 -0.010 0.000 2.420 54 I HA 0.366 4.425 4.170 -0.184 0.000 0.282 54 I C -1.097 174.973 176.117 -0.080 0.000 1.019 54 I CA -0.858 60.384 61.300 -0.097 0.000 1.130 54 I CB 1.320 39.251 38.000 -0.114 0.000 1.262 54 I HN 0.227 nan 8.210 nan 0.000 0.454 55 V N 7.245 127.091 119.914 -0.113 0.000 2.406 55 V HA 0.310 4.319 4.120 -0.184 0.000 0.272 55 V C 0.274 176.320 176.094 -0.080 0.000 1.043 55 V CA -0.453 61.782 62.300 -0.108 0.000 0.915 55 V CB 1.376 33.116 31.823 -0.137 0.000 0.988 55 V HN 0.474 nan 8.190 nan 0.000 0.466 56 L N 5.248 126.434 121.223 -0.062 0.000 2.260 56 L HA 0.264 4.493 4.340 -0.184 0.000 0.289 56 L C 1.773 178.594 176.870 -0.082 0.000 1.057 56 L CA -0.278 54.526 54.840 -0.060 0.000 0.811 56 L CB 1.395 43.423 42.059 -0.051 0.000 1.184 56 L HN 0.887 nan 8.230 nan 0.000 0.429 57 T N -1.386 113.111 114.554 -0.095 0.000 2.788 57 T HA -0.112 4.127 4.350 -0.184 0.000 0.268 57 T C 0.610 175.136 174.700 -0.291 0.000 1.044 57 T CA 1.123 63.084 62.100 -0.232 0.000 1.139 57 T CB -0.233 68.515 68.868 -0.199 0.000 0.867 57 T HN 0.763 nan 8.240 nan 0.000 0.454 58 H N -1.528 117.336 119.070 -0.343 0.000 2.917 58 H HA 0.316 4.762 4.556 -0.185 0.000 0.299 58 H C -0.708 174.571 175.328 -0.082 0.000 1.418 58 H CA -1.380 54.565 56.048 -0.171 0.000 1.138 58 H CB 0.398 30.043 29.762 -0.194 0.000 1.830 58 H HN 0.091 nan 8.280 nan 0.000 0.514 59 L N 1.008 122.173 121.223 -0.095 0.000 2.688 59 L HA 0.197 4.426 4.340 -0.184 0.000 0.234 59 L C 0.430 177.279 176.870 -0.035 0.000 1.192 59 L CA -0.062 54.628 54.840 -0.249 0.000 0.984 59 L CB -0.869 40.867 42.059 -0.539 0.000 1.232 59 L HN 0.399 nan 8.230 nan 0.000 0.465 60 H N 0.282 119.308 119.070 -0.073 0.000 2.707 60 H HA 0.039 4.484 4.556 -0.185 0.000 0.359 60 H C 1.636 177.003 175.328 0.066 0.000 1.113 60 H CA -0.402 55.698 56.048 0.088 0.000 1.422 60 H CB 1.616 31.535 29.762 0.262 0.000 1.443 60 H HN 0.204 nan 8.280 nan 0.000 0.591 61 I N -0.194 120.506 120.570 0.215 0.000 2.399 61 I HA -0.242 3.818 4.170 -0.184 0.000 0.254 61 I C 1.241 177.391 176.117 0.056 0.000 1.146 61 I CA 1.440 62.815 61.300 0.125 0.000 1.412 61 I CB -0.220 37.861 38.000 0.135 0.000 1.076 61 I HN 0.583 nan 8.210 nan 0.000 0.432 62 D N -0.180 120.245 120.400 0.041 0.000 2.336 62 D HA -0.145 4.385 4.640 -0.184 0.000 0.229 62 D C 1.239 177.293 176.300 -0.410 0.000 1.061 62 D CA 0.683 54.547 54.000 -0.227 0.000 0.875 62 D CB -0.621 39.912 40.800 -0.445 0.000 0.904 62 D HN 0.639 nan 8.370 nan 0.000 0.525 63 H N -0.070 118.937 119.070 -0.106 0.000 3.233 63 H HA 0.246 4.690 4.556 -0.187 0.000 0.263 63 H C 1.351 176.607 175.328 -0.119 0.000 1.168 63 H CA 0.104 56.065 56.048 -0.145 0.000 1.159 63 H CB 1.324 30.909 29.762 -0.294 0.000 1.593 63 H HN 0.270 nan 8.280 nan 0.000 0.580 64 I N -3.603 116.966 120.570 -0.002 0.000 4.310 64 I HA 0.406 4.465 4.170 -0.184 0.000 0.328 64 I C 1.735 177.846 176.117 -0.010 0.000 1.406 64 I CA -0.054 61.240 61.300 -0.011 0.000 1.174 64 I CB 0.388 38.386 38.000 -0.004 0.000 1.279 64 I HN -0.105 nan 8.210 nan 0.000 0.471 65 G N 2.849 111.639 108.800 -0.016 0.000 2.469 65 G HA2 -0.163 3.686 3.960 -0.184 0.000 0.219 65 G HA3 -0.163 3.686 3.960 -0.184 0.000 0.219 65 G C 1.395 176.298 174.900 0.006 0.000 1.150 65 G CA 0.987 46.084 45.100 -0.006 0.000 0.763 65 G HN 0.446 nan 8.290 nan 0.000 0.561 66 L N 0.512 121.740 121.223 0.009 0.000 2.611 66 L HA 0.299 4.529 4.340 -0.184 0.000 0.229 66 L C 2.290 179.162 176.870 0.003 0.000 1.137 66 L CA -0.396 54.459 54.840 0.025 0.000 0.901 66 L CB -0.068 42.035 42.059 0.073 0.000 1.098 66 L HN 0.158 nan 8.230 nan 0.000 0.456 67 L N 0.457 121.674 121.223 -0.011 0.000 2.042 67 L HA -0.170 4.060 4.340 -0.184 0.000 0.210 67 L C -0.098 176.771 176.870 -0.002 0.000 1.076 67 L CA 1.642 56.473 54.840 -0.015 0.000 0.749 67 L CB -1.657 40.395 42.059 -0.012 0.000 0.893 67 L HN 0.266 nan 8.230 nan 0.000 0.432 68 P HA -0.189 nan 4.420 nan 0.000 0.215 68 P C 1.286 178.586 177.300 0.001 0.000 1.157 68 P CA 1.431 64.534 63.100 0.005 0.000 0.874 68 P CB 0.060 31.766 31.700 0.010 0.000 0.790 69 E N -0.724 119.479 120.200 0.006 0.000 2.072 69 E HA -0.094 4.146 4.350 -0.184 0.000 0.190 69 E C 2.081 178.681 176.600 -0.000 0.000 0.982 69 E CA 0.787 57.188 56.400 0.002 0.000 0.803 69 E CB -0.665 29.046 29.700 0.018 0.000 0.755 69 E HN 0.198 nan 8.360 nan 0.000 0.453 70 L N 0.805 122.043 121.223 0.025 0.000 2.079 70 L HA -0.191 4.039 4.340 -0.184 0.000 0.210 70 L C 2.287 179.196 176.870 0.064 0.000 1.081 70 L CA 0.904 55.787 54.840 0.070 0.000 0.752 70 L CB -0.280 41.786 42.059 0.011 0.000 0.896 70 L HN 0.178 nan 8.230 nan 0.000 0.433 71 L N -0.851 120.381 121.223 0.015 0.000 2.552 71 L HA -0.101 4.129 4.340 -0.184 0.000 0.227 71 L C 2.331 179.190 176.870 -0.018 0.000 1.146 71 L CA 0.262 55.105 54.840 0.006 0.000 0.858 71 L CB -0.247 41.811 42.059 -0.002 0.000 0.969 71 L HN 0.360 nan 8.230 nan 0.000 0.451 72 Q N -0.900 118.875 119.800 -0.041 0.000 2.349 72 Q HA 0.037 4.266 4.340 -0.184 0.000 0.209 72 Q C 2.340 178.262 176.000 -0.129 0.000 0.920 72 Q CA 0.810 56.573 55.803 -0.066 0.000 0.901 72 Q CB 0.219 28.923 28.738 -0.056 0.000 1.021 72 Q HN 0.320 nan 8.270 nan 0.000 0.519 73 V N 0.011 119.800 119.914 -0.209 0.000 2.488 73 V HA -0.092 3.917 4.120 -0.184 0.000 0.246 73 V C 0.444 176.173 176.094 -0.609 0.000 1.046 73 V CA 1.280 63.310 62.300 -0.449 0.000 1.053 73 V CB -0.215 31.220 31.823 -0.647 0.000 0.679 73 V HN 0.117 nan 8.190 nan 0.000 0.458 74 Y N -0.767 119.483 120.300 -0.083 0.000 2.587 74 Y HA 0.457 4.898 4.550 -0.183 0.000 0.337 74 Y C 0.884 176.728 175.900 -0.093 0.000 1.065 74 Y CA -1.324 56.717 58.100 -0.098 0.000 1.126 74 Y CB 1.108 39.489 38.460 -0.131 0.000 1.279 74 Y HN -0.201 nan 8.280 nan 0.000 0.489 75 K N 1.092 121.537 120.400 0.075 0.000 2.520 75 K HA 0.427 4.636 4.320 -0.184 0.000 0.205 75 K C 0.117 176.689 176.600 -0.047 0.000 1.035 75 K CA -0.192 56.091 56.287 -0.006 0.000 1.188 75 K CB 0.028 32.512 32.500 -0.026 0.000 0.894 75 K HN 0.626 nan 8.250 nan 0.000 0.497 76 A N 1.586 124.385 122.820 -0.034 0.000 2.425 76 A HA 0.136 4.345 4.320 -0.184 0.000 0.242 76 A C 0.031 177.569 177.584 -0.078 0.000 1.077 76 A CA 0.105 52.077 52.037 -0.110 0.000 0.781 76 A CB 0.385 19.320 19.000 -0.109 0.000 1.020 76 A HN 0.033 nan 8.150 nan 0.000 0.494 77 K N 0.863 121.212 120.400 -0.085 0.000 2.207 77 K HA 0.517 4.726 4.320 -0.184 0.000 0.255 77 K C -1.008 175.645 176.600 0.088 0.000 0.941 77 K CA -0.606 55.698 56.287 0.028 0.000 0.825 77 K CB 1.899 34.459 32.500 0.100 0.000 1.119 77 K HN 0.377 nan 8.250 nan 0.000 0.430 78 V N 4.060 124.010 119.914 0.061 0.000 2.465 78 V HA 0.349 4.358 4.120 -0.184 0.000 0.279 78 V C 0.179 176.303 176.094 0.050 0.000 1.045 78 V CA -0.783 61.540 62.300 0.039 0.000 0.938 78 V CB 1.052 32.885 31.823 0.016 0.000 0.986 78 V HN 0.476 nan 8.190 nan 0.000 0.467 79 L N 5.751 126.982 121.223 0.013 0.000 2.296 79 L HA 0.716 4.945 4.340 -0.184 0.000 0.286 79 L C -0.444 176.429 176.870 0.004 0.000 1.023 79 L CA -0.483 54.353 54.840 -0.005 0.000 0.812 79 L CB 1.656 43.657 42.059 -0.096 0.000 1.223 79 L HN 0.453 nan 8.230 nan 0.000 0.421 80 V N 3.281 123.217 119.914 0.036 0.000 2.925 80 V HA 0.404 4.414 4.120 -0.184 0.000 0.311 80 V C -0.431 175.720 176.094 0.095 0.000 1.104 80 V CA -0.929 61.406 62.300 0.058 0.000 0.954 80 V CB 2.496 34.368 31.823 0.081 0.000 1.022 80 V HN 0.752 nan 8.190 nan 0.000 0.427 81 K N 3.656 124.128 120.400 0.119 0.000 2.511 81 K HA 0.161 4.371 4.320 -0.184 0.000 0.280 81 K C 0.305 177.063 176.600 0.264 0.000 1.008 81 K CA 1.049 57.429 56.287 0.154 0.000 1.050 81 K CB 0.272 32.873 32.500 0.168 0.000 0.889 81 K HN 1.031 nan 8.250 nan 0.000 0.484 82 S N 3.099 118.877 115.700 0.130 0.000 2.552 82 S HA 0.343 4.702 4.470 -0.184 0.000 0.289 82 S C 1.163 175.815 174.600 0.086 0.000 1.304 82 S CA 0.074 58.327 58.200 0.089 0.000 1.063 82 S CB 0.611 63.817 63.200 0.009 0.000 0.848 82 S HN 1.219 nan 8.310 nan 0.000 0.499 83 G N 1.670 110.451 108.800 -0.032 0.000 2.195 83 G HA2 -0.222 3.627 3.960 -0.184 0.000 0.224 83 G HA3 -0.222 3.627 3.960 -0.184 0.000 0.224 83 G C 0.144 174.746 174.900 -0.495 0.000 0.990 83 G CA 0.186 45.113 45.100 -0.289 0.000 0.639 83 G HN 0.754 nan 8.290 nan 0.000 0.514 84 F N 0.595 120.628 119.950 0.138 0.000 2.706 84 F HA 0.369 4.787 4.527 -0.182 0.000 0.313 84 F C 1.948 177.857 175.800 0.182 0.000 1.096 84 F CA 0.499 58.644 58.000 0.241 0.000 1.219 84 F CB 0.504 39.615 39.000 0.185 0.000 1.051 84 F HN 0.176 nan 8.300 nan 0.000 0.568 85 K N 1.574 122.091 120.400 0.195 0.000 2.113 85 K HA -0.207 4.003 4.320 -0.184 0.000 0.208 85 K C 1.705 178.351 176.600 0.076 0.000 1.047 85 K CA 1.628 57.987 56.287 0.120 0.000 0.928 85 K CB -0.010 32.528 32.500 0.063 0.000 0.716 85 K HN 0.181 nan 8.250 nan 0.000 0.446 86 K N -0.491 119.906 120.400 -0.004 0.000 2.280 86 K HA -0.165 4.045 4.320 -0.184 0.000 0.202 86 K C 1.736 178.265 176.600 -0.118 0.000 1.047 86 K CA 1.268 57.494 56.287 -0.102 0.000 0.942 86 K CB -0.128 32.245 32.500 -0.212 0.000 0.739 86 K HN 0.268 nan 8.250 nan 0.000 0.457 87 Y N 0.378 120.708 120.300 0.051 0.000 2.509 87 Y HA -0.069 4.371 4.550 -0.184 0.000 0.293 87 Y C 1.700 177.623 175.900 0.038 0.000 1.133 87 Y CA 0.772 58.904 58.100 0.054 0.000 1.283 87 Y CB 0.090 38.596 38.460 0.077 0.000 1.001 87 Y HN -0.015 nan 8.280 nan 0.000 0.555 88 L N -1.510 119.806 121.223 0.155 0.000 2.609 88 L HA 0.061 4.290 4.340 -0.184 0.000 0.230 88 L C 1.768 178.673 176.870 0.057 0.000 1.087 88 L CA 0.987 55.886 54.840 0.098 0.000 0.874 88 L CB -0.036 42.072 42.059 0.082 0.000 1.114 88 L HN 0.133 nan 8.230 nan 0.000 0.488 89 T N -3.914 110.663 114.554 0.038 0.000 3.105 89 T HA 0.181 4.420 4.350 -0.184 0.000 0.253 89 T C 0.537 175.241 174.700 0.006 0.000 1.047 89 T CA -0.007 62.104 62.100 0.019 0.000 0.944 89 T CB 0.058 68.933 68.868 0.011 0.000 1.016 89 T HN 0.190 nan 8.240 nan 0.000 0.544 90 S N -0.510 115.193 115.700 0.004 0.000 2.595 90 S HA 0.541 4.901 4.470 -0.184 0.000 0.281 90 S C 0.418 175.024 174.600 0.011 0.000 1.117 90 S CA -0.858 57.340 58.200 -0.004 0.000 0.873 90 S CB 2.146 65.327 63.200 -0.031 0.000 1.108 90 S HN -0.078 nan 8.310 nan 0.000 0.477 91 E N 1.687 121.894 120.200 0.012 0.000 2.110 91 E HA -0.147 4.092 4.350 -0.184 0.000 0.193 91 E C 1.446 178.062 176.600 0.027 0.000 0.988 91 E CA 1.741 58.155 56.400 0.023 0.000 0.804 91 E CB -0.355 29.357 29.700 0.019 0.000 0.745 91 E HN 0.882 nan 8.360 nan 0.000 0.458 92 D N -0.297 120.109 120.400 0.010 0.000 2.178 92 D HA -0.101 4.428 4.640 -0.184 0.000 0.202 92 D C 1.969 178.282 176.300 0.022 0.000 0.974 92 D CA 1.184 55.190 54.000 0.010 0.000 0.841 92 D CB -0.627 40.166 40.800 -0.013 0.000 0.953 92 D HN 0.175 nan 8.370 nan 0.000 0.478 93 G N 1.015 109.815 108.800 0.001 0.000 2.404 93 G HA2 -0.163 3.687 3.960 -0.184 0.000 0.215 93 G HA3 -0.163 3.687 3.960 -0.184 0.000 0.215 93 G C 1.716 176.723 174.900 0.179 0.000 1.174 93 G CA 0.374 45.493 45.100 0.031 0.000 0.780 93 G HN 0.159 nan 8.290 nan 0.000 0.537 94 L N 0.670 121.965 121.223 0.120 0.000 2.046 94 L HA 0.030 4.260 4.340 -0.184 0.000 0.208 94 L C 2.689 179.632 176.870 0.122 0.000 1.077 94 L CA 1.797 56.712 54.840 0.124 0.000 0.747 94 L CB -0.434 41.678 42.059 0.088 0.000 0.896 94 L HN 0.224 nan 8.230 nan 0.000 0.432 95 K N -0.364 120.095 120.400 0.098 0.000 2.103 95 K HA -0.217 3.992 4.320 -0.184 0.000 0.207 95 K C 2.078 178.734 176.600 0.093 0.000 1.048 95 K CA 1.461 57.797 56.287 0.082 0.000 0.930 95 K CB 0.056 32.592 32.500 0.060 0.000 0.716 95 K HN 0.230 nan 8.250 nan 0.000 0.444 96 K N 0.390 120.874 120.400 0.140 0.000 2.062 96 K HA -0.052 4.157 4.320 -0.184 0.000 0.205 96 K C 2.126 178.812 176.600 0.144 0.000 1.051 96 K CA 1.080 57.468 56.287 0.169 0.000 0.941 96 K CB -0.045 32.637 32.500 0.304 0.000 0.719 96 K HN 0.126 nan 8.250 nan 0.000 0.440 97 L N 1.307 122.631 121.223 0.169 0.000 2.017 97 L HA -0.219 4.011 4.340 -0.184 0.000 0.208 97 L C 1.940 178.869 176.870 0.098 0.000 1.073 97 L CA 1.110 56.014 54.840 0.106 0.000 0.745 97 L CB -0.529 41.600 42.059 0.116 0.000 0.894 97 L HN 0.262 nan 8.230 nan 0.000 0.432 98 N N -0.204 118.563 118.700 0.113 0.000 2.188 98 N HA -0.206 4.423 4.740 -0.184 0.000 0.184 98 N C 1.709 177.167 175.510 -0.087 0.000 1.018 98 N CA 1.072 54.190 53.050 0.114 0.000 0.858 98 N CB -0.134 38.457 38.487 0.172 0.000 0.989 98 N HN 0.422 nan 8.380 nan 0.000 0.426 99 E N 1.049 121.219 120.200 -0.049 0.000 2.031 99 E HA -0.166 4.073 4.350 -0.184 0.000 0.193 99 E C 1.791 178.335 176.600 -0.094 0.000 0.994 99 E CA 1.833 58.180 56.400 -0.089 0.000 0.800 99 E CB 0.051 29.741 29.700 -0.017 0.000 0.752 99 E HN 0.388 nan 8.360 nan 0.000 0.447 100 S N 0.528 116.209 115.700 -0.031 0.000 2.383 100 S HA -0.062 4.297 4.470 -0.184 0.000 0.227 100 S C 2.206 176.776 174.600 -0.050 0.000 1.026 100 S CA 0.926 59.111 58.200 -0.024 0.000 0.981 100 S CB -0.293 62.915 63.200 0.015 0.000 0.818 100 S HN 0.415 nan 8.310 nan 0.000 0.472 101 A N 2.276 125.075 122.820 -0.034 0.000 1.877 101 A HA -0.111 4.098 4.320 -0.184 0.000 0.216 101 A C 2.290 179.834 177.584 -0.067 0.000 1.186 101 A CA 1.636 53.682 52.037 0.016 0.000 0.620 101 A CB -0.829 18.288 19.000 0.194 0.000 0.822 101 A HN 0.496 nan 8.150 nan 0.000 0.443 102 E N 0.356 120.337 120.200 -0.366 0.000 2.077 102 E HA -0.227 4.012 4.350 -0.184 0.000 0.193 102 E C 2.003 178.474 176.600 -0.215 0.000 0.989 102 E CA 1.668 57.746 56.400 -0.537 0.000 0.800 102 E CB -0.254 28.892 29.700 -0.923 0.000 0.746 102 E HN 0.660 nan 8.360 nan 0.000 0.452 103 K N 0.018 120.325 120.400 -0.155 0.000 2.097 103 K HA -0.085 4.125 4.320 -0.184 0.000 0.206 103 K C 2.121 178.691 176.600 -0.050 0.000 1.049 103 K CA 1.296 57.534 56.287 -0.081 0.000 0.933 103 K CB 0.151 32.615 32.500 -0.059 0.000 0.717 103 K HN -0.003 nan 8.250 nan 0.000 0.442 104 V N 1.145 121.031 119.914 -0.048 0.000 2.446 104 V HA -0.145 3.864 4.120 -0.184 0.000 0.244 104 V C 2.090 178.179 176.094 -0.008 0.000 1.039 104 V CA 1.245 63.528 62.300 -0.029 0.000 1.045 104 V CB -0.154 31.642 31.823 -0.045 0.000 0.681 104 V HN 0.286 nan 8.190 nan 0.000 0.459 105 L N -0.593 120.632 121.223 0.004 0.000 2.375 105 L HA 0.337 4.567 4.340 -0.184 0.000 0.215 105 L C 1.764 178.642 176.870 0.013 0.000 1.108 105 L CA 0.808 55.662 54.840 0.025 0.000 0.830 105 L CB -0.819 41.283 42.059 0.072 0.000 0.959 105 L HN 0.524 nan 8.230 nan 0.000 0.457 106 G N 0.938 109.746 108.800 0.014 0.000 2.583 106 G HA2 -0.386 3.463 3.960 -0.184 0.000 0.292 106 G HA3 -0.386 3.463 3.960 -0.184 0.000 0.292 106 G C 0.538 175.504 174.900 0.109 0.000 1.203 106 G CA 0.410 45.538 45.100 0.047 0.000 0.987 106 G HN 0.258 nan 8.290 nan 0.000 0.554 107 D N 0.509 120.976 120.400 0.111 0.000 2.190 107 D HA -0.078 4.452 4.640 -0.184 0.000 0.200 107 D C 2.676 179.017 176.300 0.068 0.000 0.992 107 D CA 1.427 55.522 54.000 0.158 0.000 0.854 107 D CB -0.138 40.705 40.800 0.071 0.000 0.936 107 D HN 0.391 nan 8.370 nan 0.000 0.462 108 L N 0.056 121.231 121.223 -0.081 0.000 2.191 108 L HA -0.205 4.024 4.340 -0.184 0.000 0.212 108 L C 2.424 179.065 176.870 -0.382 0.000 1.103 108 L CA 0.669 55.293 54.840 -0.359 0.000 0.769 108 L CB -0.491 41.309 42.059 -0.432 0.000 0.908 108 L HN 0.062 nan 8.230 nan 0.000 0.438 109 Y N 0.099 120.236 120.300 -0.272 0.000 2.165 109 Y HA -0.327 4.113 4.550 -0.185 0.000 0.286 109 Y C 2.261 177.951 175.900 -0.350 0.000 1.155 109 Y CA 1.699 59.613 58.100 -0.310 0.000 1.164 109 Y CB -0.418 37.772 38.460 -0.449 0.000 0.978 109 Y HN 0.080 nan 8.280 nan 0.000 0.513 110 Y N -1.459 118.779 120.300 -0.103 0.000 2.395 110 Y HA -0.102 4.338 4.550 -0.184 0.000 0.293 110 Y C 2.450 178.257 175.900 -0.154 0.000 1.123 110 Y CA 1.131 59.143 58.100 -0.147 0.000 1.227 110 Y CB -0.702 37.752 38.460 -0.012 0.000 1.012 110 Y HN -0.030 nan 8.280 nan 0.000 0.552 111 V N -1.118 118.750 119.914 -0.077 0.000 2.270 111 V HA -0.287 3.722 4.120 -0.184 0.000 0.245 111 V C 1.841 177.922 176.094 -0.022 0.000 1.043 111 V CA 1.765 64.008 62.300 -0.094 0.000 1.014 111 V CB -0.760 30.926 31.823 -0.228 0.000 0.645 111 V HN 0.283 nan 8.190 nan 0.000 0.447 112 Y N 0.881 121.137 120.300 -0.073 0.000 2.220 112 Y HA 0.374 4.814 4.550 -0.183 0.000 0.291 112 Y C 1.541 177.354 175.900 -0.145 0.000 1.129 112 Y CA 0.418 58.463 58.100 -0.091 0.000 1.161 112 Y CB -0.948 37.462 38.460 -0.084 0.000 0.997 112 Y HN 0.378 nan 8.280 nan 0.000 0.522 113 G N -0.735 107.983 108.800 -0.136 0.000 3.067 113 G HA2 0.203 4.053 3.960 -0.184 0.000 0.686 113 G HA3 0.203 4.053 3.960 -0.184 0.000 0.686 113 G C 0.154 174.840 174.900 -0.357 0.000 1.119 113 G CA -0.665 44.282 45.100 -0.255 0.000 0.790 113 G HN 0.570 nan 8.290 nan 0.000 0.605 114 G N -0.150 108.320 108.800 -0.551 0.000 2.563 114 G HA2 0.681 4.531 3.960 -0.184 0.000 0.283 114 G HA3 0.681 4.531 3.960 -0.184 0.000 0.283 114 G C 0.508 175.382 174.900 -0.043 0.000 1.309 114 G CA -0.984 43.947 45.100 -0.282 0.000 1.022 114 G HN 1.080 nan 8.290 nan 0.000 0.501 115 L N -0.207 121.051 121.223 0.058 0.000 2.326 115 L HA 0.351 4.580 4.340 -0.184 0.000 0.278 115 L C 0.836 177.743 176.870 0.062 0.000 1.092 115 L CA -0.139 54.735 54.840 0.055 0.000 0.810 115 L CB 1.527 43.630 42.059 0.074 0.000 1.153 115 L HN 0.704 nan 8.230 nan 0.000 0.439 116 E N 1.446 121.673 120.200 0.045 0.000 2.485 116 E HA 0.164 4.404 4.350 -0.184 0.000 0.213 116 E C -0.411 176.213 176.600 0.040 0.000 0.923 116 E CA 0.094 56.522 56.400 0.047 0.000 1.054 116 E CB 0.956 30.679 29.700 0.039 0.000 1.077 116 E HN 0.490 nan 8.360 nan 0.000 0.509 117 K N 2.149 122.569 120.400 0.034 0.000 2.471 117 K HA 0.246 4.455 4.320 -0.184 0.000 0.252 117 K C -0.710 175.908 176.600 0.030 0.000 0.938 117 K CA -0.597 55.707 56.287 0.028 0.000 0.796 117 K CB 2.265 34.778 32.500 0.020 0.000 1.161 117 K HN -0.059 nan 8.250 nan 0.000 0.425 118 K N 2.869 123.286 120.400 0.029 0.000 2.180 118 K HA 0.321 4.530 4.320 -0.184 0.000 0.251 118 K C -0.451 176.162 176.600 0.022 0.000 1.014 118 K CA -0.516 55.789 56.287 0.030 0.000 0.913 118 K CB 0.581 33.096 32.500 0.026 0.000 1.008 118 K HN 0.361 nan 8.250 nan 0.000 0.490 119 L N 1.123 122.360 121.223 0.023 0.000 2.344 119 L HA 0.260 4.489 4.340 -0.184 0.000 0.272 119 L C -0.148 176.730 176.870 0.014 0.000 1.035 119 L CA -1.221 53.630 54.840 0.018 0.000 0.807 119 L CB 1.204 43.275 42.059 0.020 0.000 1.237 119 L HN 0.662 nan 8.230 nan 0.000 0.442 120 D N 1.282 121.687 120.400 0.010 0.000 2.425 120 D HA -0.003 4.526 4.640 -0.184 0.000 0.247 120 D C 0.837 177.144 176.300 0.011 0.000 1.147 120 D CA -0.004 54.000 54.000 0.008 0.000 0.879 120 D CB 1.584 42.387 40.800 0.004 0.000 1.179 120 D HN 0.536 nan 8.370 nan 0.000 0.456 121 Q N 2.223 122.029 119.800 0.010 0.000 2.181 121 Q HA -0.213 4.016 4.340 -0.184 0.000 0.205 121 Q C 0.992 177.001 176.000 0.016 0.000 0.980 121 Q CA 1.666 57.476 55.803 0.012 0.000 0.862 121 Q CB -0.178 28.564 28.738 0.006 0.000 0.905 121 Q HN 0.517 nan 8.270 nan 0.000 0.429 122 D N 0.429 120.837 120.400 0.013 0.000 2.371 122 D HA -0.139 4.391 4.640 -0.184 0.000 0.221 122 D C 0.943 177.254 176.300 0.019 0.000 0.986 122 D CA 0.654 54.663 54.000 0.015 0.000 0.899 122 D CB -0.013 40.792 40.800 0.009 0.000 0.902 122 D HN 0.432 nan 8.370 nan 0.000 0.530 123 K N 0.035 120.446 120.400 0.018 0.000 2.374 123 K HA 0.181 4.391 4.320 -0.184 0.000 0.196 123 K C -0.113 176.506 176.600 0.031 0.000 1.023 123 K CA -0.063 56.235 56.287 0.019 0.000 1.103 123 K CB 1.715 34.221 32.500 0.009 0.000 0.848 123 K HN -0.012 nan 8.250 nan 0.000 0.528 124 V N 2.575 122.510 119.914 0.036 0.000 2.384 124 V HA 0.364 4.374 4.120 -0.184 0.000 0.287 124 V C -0.367 175.759 176.094 0.054 0.000 1.020 124 V CA -0.709 61.618 62.300 0.045 0.000 0.850 124 V CB 1.530 33.379 31.823 0.042 0.000 0.987 124 V HN 0.087 nan 8.190 nan 0.000 0.436 125 I N 4.024 124.635 120.570 0.067 0.000 2.378 125 I HA 0.419 4.479 4.170 -0.184 0.000 0.291 125 I C 0.259 176.414 176.117 0.063 0.000 0.992 125 I CA -0.493 60.849 61.300 0.071 0.000 1.154 125 I CB 1.777 39.837 38.000 0.102 0.000 1.315 125 I HN 0.589 nan 8.210 nan 0.000 0.448 126 E N 5.499 125.733 120.200 0.056 0.000 2.313 126 E HA 0.430 4.669 4.350 -0.184 0.000 0.276 126 E C -0.786 175.841 176.600 0.046 0.000 1.031 126 E CA -0.448 55.985 56.400 0.056 0.000 0.857 126 E CB 2.047 31.776 29.700 0.047 0.000 1.040 126 E HN 0.436 nan 8.360 nan 0.000 0.408 127 V N -0.275 119.665 119.914 0.043 0.000 3.001 127 V HA 0.306 4.316 4.120 -0.184 0.000 0.314 127 V C 0.602 176.696 176.094 0.000 0.000 1.099 127 V CA -0.854 61.465 62.300 0.032 0.000 0.989 127 V CB 2.035 33.892 31.823 0.057 0.000 1.040 127 V HN 0.534 nan 8.190 nan 0.000 0.434 128 E N 1.885 122.073 120.200 -0.019 0.000 2.216 128 E HA 0.165 4.404 4.350 -0.184 0.000 0.192 128 E C 1.561 178.111 176.600 -0.084 0.000 0.988 128 E CA 1.422 57.782 56.400 -0.065 0.000 0.834 128 E CB 0.217 29.887 29.700 -0.049 0.000 0.772 128 E HN 1.597 nan 8.360 nan 0.000 0.479 129 G N 2.189 110.985 108.800 -0.006 0.000 2.135 129 G HA2 -0.218 3.631 3.960 -0.184 0.000 0.183 129 G HA3 -0.218 3.631 3.960 -0.184 0.000 0.183 129 G C 0.242 175.189 174.900 0.079 0.000 1.004 129 G CA 0.350 45.483 45.100 0.055 0.000 0.677 129 G HN 0.349 nan 8.290 nan 0.000 0.512 130 N N -0.722 118.004 118.700 0.043 0.000 2.116 130 N HA 0.228 4.857 4.740 -0.184 0.000 0.230 130 N C 0.038 175.546 175.510 -0.004 0.000 1.326 130 N CA -0.090 52.980 53.050 0.033 0.000 0.867 130 N CB 0.332 38.832 38.487 0.021 0.000 1.174 130 N HN 0.301 nan 8.380 nan 0.000 0.506 131 E N 1.089 121.282 120.200 -0.013 0.000 2.398 131 E HA 0.149 4.389 4.350 -0.184 0.000 0.263 131 E C -0.440 176.055 176.600 -0.175 0.000 1.046 131 E CA 0.196 56.508 56.400 -0.148 0.000 0.908 131 E CB 0.936 30.528 29.700 -0.179 0.000 0.963 131 E HN 0.324 nan 8.360 nan 0.000 0.431 132 E N 1.765 121.735 120.200 -0.383 0.000 2.212 132 E HA 0.475 4.714 4.350 -0.184 0.000 0.268 132 E C -1.301 174.975 176.600 -0.540 0.000 0.902 132 E CA -0.629 55.625 56.400 -0.242 0.000 0.779 132 E CB 0.747 30.374 29.700 -0.122 0.000 1.172 132 E HN 0.308 nan 8.360 nan 0.000 0.409 133 F N 1.601 121.545 119.950 -0.010 0.000 2.569 133 F HA 0.221 4.637 4.527 -0.186 0.000 0.312 133 F C -0.346 175.478 175.800 0.039 0.000 1.109 133 F CA -1.075 56.926 58.000 0.002 0.000 0.919 133 F CB 1.788 40.769 39.000 -0.032 0.000 1.211 133 F HN 0.307 nan 8.300 nan 0.000 0.446 134 D N 3.340 123.871 120.400 0.218 0.000 2.396 134 D HA 0.276 4.805 4.640 -0.184 0.000 0.225 134 D C 0.528 176.943 176.300 0.192 0.000 1.121 134 D CA -0.003 54.095 54.000 0.162 0.000 0.853 134 D CB 0.915 41.777 40.800 0.103 0.000 1.043 134 D HN 0.554 nan 8.370 nan 0.000 0.500 135 L N 2.788 124.134 121.223 0.204 0.000 2.554 135 L HA 0.244 4.474 4.340 -0.184 0.000 0.226 135 L C 1.142 178.135 176.870 0.205 0.000 1.137 135 L CA 0.311 55.270 54.840 0.199 0.000 0.863 135 L CB -0.428 41.749 42.059 0.197 0.000 0.985 135 L HN 0.688 nan 8.230 nan 0.000 0.451 136 G N -0.052 108.855 108.800 0.178 0.000 2.830 136 G HA2 0.107 3.957 3.960 -0.184 0.000 0.298 136 G HA3 0.107 3.957 3.960 -0.184 0.000 0.298 136 G C 0.596 175.572 174.900 0.125 0.000 1.031 136 G CA -0.095 45.085 45.100 0.133 0.000 1.179 136 G HN 0.515 nan 8.290 nan 0.000 0.527 137 G N -0.376 108.399 108.800 -0.041 0.000 2.194 137 G HA2 -0.063 3.786 3.960 -0.184 0.000 0.236 137 G HA3 -0.063 3.786 3.960 -0.184 0.000 0.236 137 G C 0.189 174.629 174.900 -0.767 0.000 0.987 137 G CA 0.847 45.722 45.100 -0.375 0.000 0.635 137 G HN 1.908 nan 8.290 nan 0.000 0.520 138 Y N -0.588 119.743 120.300 0.052 0.000 2.544 138 Y HA 0.824 5.261 4.550 -0.187 0.000 0.342 138 Y C 0.278 176.221 175.900 0.072 0.000 1.062 138 Y CA -1.404 56.733 58.100 0.061 0.000 1.023 138 Y CB 1.224 39.718 38.460 0.057 0.000 1.308 138 Y HN 0.082 nan 8.280 nan 0.000 0.457 142 L N 5.038 126.348 121.223 0.145 0.000 2.399 142 L HA 0.578 4.807 4.340 -0.184 0.000 0.266 142 L C -0.002 176.928 176.870 0.101 0.000 1.114 142 L CA -0.727 54.185 54.840 0.121 0.000 0.804 142 L CB 1.128 43.267 42.059 0.133 0.000 1.146 142 L HN 0.521 nan 8.230 nan 0.000 0.451 143 I N 1.435 122.067 120.570 0.104 0.000 2.548 143 I HA 0.160 4.219 4.170 -0.184 0.000 0.287 143 I C -1.075 175.137 176.117 0.159 0.000 1.103 143 I CA -0.690 60.674 61.300 0.107 0.000 1.049 143 I CB 1.956 39.996 38.000 0.066 0.000 1.232 143 I HN 0.371 nan 8.210 nan 0.000 0.429 144 Y N 6.076 126.390 120.300 0.024 0.000 2.496 144 Y HA 0.259 4.699 4.550 -0.184 0.000 0.334 144 Y C 0.566 176.477 175.900 0.017 0.000 1.080 144 Y CA -0.523 57.593 58.100 0.027 0.000 1.355 144 Y CB 0.657 39.136 38.460 0.032 0.000 1.193 144 Y HN 0.575 nan 8.280 nan 0.000 0.523 145 T N 7.009 121.442 114.554 -0.202 0.000 3.504 145 T HA 0.360 4.600 4.350 -0.184 0.000 0.286 145 T C -2.905 171.547 174.700 -0.414 0.000 1.530 145 T CA -1.748 60.179 62.100 -0.287 0.000 1.652 145 T CB 0.575 69.383 68.868 -0.101 0.000 0.895 145 T HN 0.397 nan 8.240 nan 0.000 0.674 146 P HA 0.526 nan 4.420 nan 0.000 0.273 146 P C 0.935 178.052 177.300 -0.305 0.000 1.250 146 P CA 0.651 63.462 63.100 -0.482 0.000 0.793 146 P CB 1.034 32.396 31.700 -0.564 0.000 1.011 147 G N 0.249 108.948 108.800 -0.169 0.000 3.426 147 G HA2 -0.228 3.621 3.960 -0.184 0.000 0.196 147 G HA3 -0.228 3.621 3.960 -0.184 0.000 0.196 147 G C 1.155 176.113 174.900 0.097 0.000 1.763 147 G CA 0.470 45.560 45.100 -0.018 0.000 1.210 147 G HN 0.631 nan 8.290 nan 0.000 0.472 148 H N 1.858 120.898 119.070 -0.051 0.000 2.389 148 H HA 0.581 5.028 4.556 -0.181 0.000 0.299 148 H C 0.992 176.240 175.328 -0.134 0.000 1.081 148 H CA 2.941 58.964 56.048 -0.042 0.000 1.345 148 H CB 0.031 29.597 29.762 -0.326 0.000 1.393 148 H HN 1.096 nan 8.280 nan 0.000 0.520 149 A N -1.097 121.575 122.820 -0.246 0.000 2.605 149 A HA 0.397 4.607 4.320 -0.184 0.000 0.294 149 A C 0.339 177.674 177.584 -0.416 0.000 1.062 149 A CA -0.551 51.212 52.037 -0.457 0.000 0.682 149 A CB 0.835 19.306 19.000 -0.882 0.000 1.278 149 A HN 0.326 nan 8.150 nan 0.000 0.410 150 R N -0.205 120.069 120.500 -0.376 0.000 2.237 150 R HA -0.078 4.152 4.340 -0.184 0.000 0.219 150 R C 0.524 176.742 176.300 -0.136 0.000 1.080 150 R CA 1.826 57.888 56.100 -0.063 0.000 0.995 150 R CB -0.292 30.159 30.300 0.252 0.000 0.875 150 R HN 0.886 nan 8.270 nan 0.000 0.462 151 H N -3.140 115.651 119.070 -0.465 0.000 2.520 151 H HA 0.215 4.660 4.556 -0.185 0.000 0.284 151 H C 0.182 175.416 175.328 -0.157 0.000 1.037 151 H CA -0.501 55.158 56.048 -0.648 0.000 1.168 151 H CB -0.382 28.582 29.762 -1.329 0.000 1.497 151 H HN 0.153 nan 8.280 nan 0.000 0.547 155 V N 1.984 121.983 119.914 0.141 0.000 2.577 155 V HA 0.622 4.632 4.120 -0.184 0.000 0.303 155 V C -1.213 175.018 176.094 0.229 0.000 1.042 155 V CA -0.565 61.836 62.300 0.169 0.000 0.872 155 V CB 1.526 33.440 31.823 0.150 0.000 0.998 155 V HN 0.697 nan 8.190 nan 0.000 0.423 156 L N 6.181 127.504 121.223 0.168 0.000 2.287 156 L HA 0.702 4.931 4.340 -0.184 0.000 0.287 156 L C -0.561 176.423 176.870 0.190 0.000 1.022 156 L CA 0.006 54.933 54.840 0.146 0.000 0.814 156 L CB 1.657 43.766 42.059 0.083 0.000 1.217 156 L HN 0.475 nan 8.230 nan 0.000 0.420 157 V N 6.099 126.165 119.914 0.252 0.000 2.326 157 V HA 0.451 4.460 4.120 -0.184 0.000 0.281 157 V C 0.016 176.265 176.094 0.257 0.000 1.015 157 V CA -0.513 61.939 62.300 0.254 0.000 0.823 157 V CB 0.657 32.650 31.823 0.283 0.000 1.009 157 V HN 0.943 nan 8.190 nan 0.000 0.436 158 D N 4.056 124.579 120.400 0.205 0.000 3.996 158 D HA -0.244 4.286 4.640 -0.184 0.000 0.140 158 D C 0.772 177.146 176.300 0.124 0.000 0.829 158 D CA 2.096 56.202 54.000 0.176 0.000 1.111 158 D CB -0.442 40.503 40.800 0.242 0.000 0.516 158 D HN 0.876 nan 8.370 nan 0.000 0.517 159 D N 0.403 120.872 120.400 0.115 0.000 2.463 159 D HA 0.196 4.726 4.640 -0.184 0.000 0.224 159 D C -0.048 176.170 176.300 -0.136 0.000 1.174 159 D CA -0.245 53.743 54.000 -0.020 0.000 0.829 159 D CB -0.774 39.981 40.800 -0.075 0.000 0.993 159 D HN 0.159 nan 8.370 nan 0.000 0.497 160 F N 0.728 120.596 119.950 -0.136 0.000 2.415 160 F HA 0.404 4.846 4.527 -0.141 0.000 0.348 160 F C -0.206 175.319 175.800 -0.459 0.000 1.119 160 F CA -1.190 56.606 58.000 -0.339 0.000 1.069 160 F CB 1.658 40.465 39.000 -0.322 0.000 1.124 160 F HN -0.139 nan 8.300 nan 0.000 0.472 161 L N 5.741 126.710 121.223 -0.424 0.000 2.319 161 L HA 0.544 4.773 4.340 -0.184 0.000 0.281 161 L C -1.565 174.988 176.870 -0.528 0.000 1.005 161 L CA -0.364 54.272 54.840 -0.339 0.000 0.828 161 L CB 0.300 42.248 42.059 -0.184 0.000 1.227 161 L HN 0.313 nan 8.230 nan 0.000 0.415 162 F N 3.170 123.093 119.950 -0.045 0.000 2.350 162 F HA 0.318 4.749 4.527 -0.160 0.000 0.365 162 F C 1.512 177.322 175.800 0.017 0.000 1.122 162 F CA -0.323 57.629 58.000 -0.081 0.000 1.139 162 F CB 1.236 40.145 39.000 -0.152 0.000 1.220 162 F HN 0.619 nan 8.300 nan 0.000 0.499 163 T N -0.336 114.323 114.554 0.174 0.000 3.107 163 T HA 0.398 4.637 4.350 -0.184 0.000 0.249 163 T C 1.481 176.288 174.700 0.178 0.000 1.096 163 T CA 0.220 62.411 62.100 0.152 0.000 1.012 163 T CB -0.396 68.548 68.868 0.127 0.000 0.977 163 T HN 0.868 nan 8.240 nan 0.000 0.527 164 G N 2.383 111.305 108.800 0.204 0.000 2.629 164 G HA2 -0.317 3.533 3.960 -0.184 0.000 0.313 164 G HA3 -0.317 3.533 3.960 -0.184 0.000 0.313 164 G C -0.019 174.895 174.900 0.024 0.000 1.217 164 G CA 0.533 45.738 45.100 0.176 0.000 0.994 164 G HN 0.509 nan 8.290 nan 0.000 0.549 165 D N 0.837 121.159 120.400 -0.130 0.000 2.593 165 D HA 0.414 4.944 4.640 -0.184 0.000 0.241 165 D C 1.793 177.638 176.300 -0.759 0.000 1.257 165 D CA 0.908 54.576 54.000 -0.553 0.000 0.828 165 D CB 0.342 40.515 40.800 -1.046 0.000 1.049 165 D HN 0.529 nan 8.370 nan 0.000 0.490 166 S N -1.051 114.224 115.700 -0.708 0.000 2.524 166 S HA 0.325 4.684 4.470 -0.184 0.000 0.215 166 S C 1.363 175.642 174.600 -0.535 0.000 0.986 166 S CA -0.068 57.663 58.200 -0.783 0.000 0.911 166 S CB 0.650 63.328 63.200 -0.871 0.000 0.805 166 S HN 0.085 nan 8.310 nan 0.000 0.501 167 A N 0.350 122.968 122.820 -0.337 0.000 2.624 167 A HA 0.737 4.946 4.320 -0.184 0.000 0.287 167 A C 0.830 178.202 177.584 -0.353 0.000 1.087 167 A CA -0.029 51.925 52.037 -0.137 0.000 0.964 167 A CB -0.063 18.957 19.000 0.033 0.000 1.231 167 A HN 1.510 nan 8.150 nan 0.000 0.551 168 G N -1.392 106.915 108.800 -0.822 0.000 2.479 168 G HA2 0.520 4.369 3.960 -0.184 0.000 0.686 168 G HA3 0.520 4.369 3.960 -0.184 0.000 0.686 168 G C -0.410 173.679 174.900 -1.352 0.000 1.295 168 G CA -0.379 44.009 45.100 -1.187 0.000 0.922 168 G HN 1.763 nan 8.290 nan 0.000 0.582 169 A N -0.599 121.844 122.820 -0.628 0.000 2.430 169 A HA 0.951 5.160 4.320 -0.184 0.000 0.300 169 A C -1.395 176.310 177.584 0.202 0.000 1.124 169 A CA -0.519 51.381 52.037 -0.228 0.000 0.766 169 A CB 2.122 21.161 19.000 0.065 0.000 1.328 169 A HN 2.142 nan 8.150 nan 0.000 0.424 170 Y N 0.034 120.303 120.300 -0.051 0.000 2.323 170 Y HA 0.610 5.078 4.550 -0.137 0.000 0.322 170 Y C -2.139 173.520 175.900 -0.401 0.000 1.133 170 Y CA -1.141 56.937 58.100 -0.037 0.000 1.093 170 Y CB 1.440 39.970 38.460 0.118 0.000 1.203 170 Y HN 0.552 nan 8.280 nan 0.000 0.427 171 F N 4.739 124.624 119.950 -0.109 0.000 2.539 171 F HA 0.344 4.769 4.527 -0.169 0.000 0.318 171 F C 0.161 175.845 175.800 -0.194 0.000 1.135 171 F CA -1.329 56.640 58.000 -0.052 0.000 0.915 171 F CB 1.660 40.714 39.000 0.091 0.000 1.176 171 F HN 0.541 nan 8.300 nan 0.000 0.440 172 N N 2.279 121.003 118.700 0.041 0.000 2.714 172 N HA -0.207 4.423 4.740 -0.184 0.000 0.252 172 N C 1.045 176.458 175.510 -0.161 0.000 1.014 172 N CA 1.221 54.262 53.050 -0.015 0.000 0.735 172 N CB -0.952 37.566 38.487 0.051 0.000 0.924 172 N HN 1.208 nan 8.380 nan 0.000 0.540 173 G N -2.423 106.126 108.800 -0.420 0.000 2.155 173 G HA2 -0.319 3.531 3.960 -0.184 0.000 0.257 173 G HA3 -0.319 3.531 3.960 -0.184 0.000 0.257 173 G C -0.008 174.612 174.900 -0.468 0.000 0.983 173 G CA 0.469 45.317 45.100 -0.420 0.000 0.676 173 G HN 0.506 nan 8.290 nan 0.000 0.528 174 V N 0.853 120.406 119.914 -0.601 0.000 2.448 174 V HA 0.538 4.547 4.120 -0.184 0.000 0.295 174 V C 0.661 176.707 176.094 -0.081 0.000 1.025 174 V CA -0.921 61.260 62.300 -0.197 0.000 0.859 174 V CB 1.951 33.750 31.823 -0.038 0.000 0.988 174 V HN 0.249 nan 8.190 nan 0.000 0.431 175 V N 6.721 126.769 119.914 0.224 0.000 2.508 175 V HA 0.352 4.361 4.120 -0.184 0.000 0.281 175 V C 0.066 176.300 176.094 0.234 0.000 1.041 175 V CA 0.116 62.642 62.300 0.377 0.000 1.016 175 V CB 0.840 32.890 31.823 0.379 0.000 0.984 175 V HN 0.629 nan 8.190 nan 0.000 0.478 176 I N 7.444 128.136 120.570 0.203 0.000 2.433 176 I HA 0.414 4.474 4.170 -0.184 0.000 0.292 176 I C -2.320 173.832 176.117 0.058 0.000 1.001 176 I CA -2.209 59.182 61.300 0.152 0.000 1.119 176 I CB 2.796 40.916 38.000 0.200 0.000 1.289 176 I HN 0.434 nan 8.210 nan 0.000 0.438 177 P HA 0.092 nan 4.420 nan 0.000 0.276 177 P C -0.195 177.142 177.300 0.061 0.000 1.235 177 P CA -0.252 62.928 63.100 0.134 0.000 0.772 177 P CB 0.670 32.509 31.700 0.232 0.000 0.871 178 T N -1.112 113.449 114.554 0.013 0.000 3.855 178 T HA 0.239 4.479 4.350 -0.184 0.000 0.306 178 T C 0.560 175.408 174.700 0.246 0.000 1.575 178 T CA -0.412 61.751 62.100 0.106 0.000 1.214 178 T CB -1.430 67.416 68.868 -0.037 0.000 1.262 178 T HN 0.461 nan 8.240 nan 0.000 0.883 179 T N -0.406 114.226 114.554 0.130 0.000 3.516 179 T HA 0.370 4.609 4.350 -0.184 0.000 0.245 179 T C -2.592 172.122 174.700 0.023 0.000 1.077 179 T CA -1.569 60.541 62.100 0.017 0.000 1.222 179 T CB 0.296 69.103 68.868 -0.102 0.000 1.045 179 T HN 0.279 nan 8.240 nan 0.000 0.585 180 P HA 0.324 nan 4.420 nan 0.000 0.272 180 P C -2.850 174.430 177.300 -0.033 0.000 1.240 180 P CA -1.550 61.565 63.100 0.025 0.000 0.791 180 P CB -0.088 31.645 31.700 0.056 0.000 0.978 181 P HA 0.059 nan 4.420 nan 0.000 0.267 181 P C -0.524 176.749 177.300 -0.045 0.000 1.205 181 P CA 0.352 63.432 63.100 -0.033 0.000 0.765 181 P CB 0.382 32.069 31.700 -0.021 0.000 0.828 182 V N 5.775 125.668 119.914 -0.035 0.000 2.588 182 V HA 0.592 4.601 4.120 -0.184 0.000 0.304 182 V C -0.384 175.685 176.094 -0.041 0.000 1.042 182 V CA -1.012 61.271 62.300 -0.027 0.000 0.877 182 V CB 1.019 32.840 31.823 -0.005 0.000 0.996 182 V HN 0.427 nan 8.190 nan 0.000 0.425 183 I N 2.763 123.306 120.570 -0.045 0.000 2.577 183 I HA 0.634 4.694 4.170 -0.184 0.000 0.305 183 I C -0.435 175.691 176.117 0.015 0.000 0.986 183 I CA -0.472 60.803 61.300 -0.041 0.000 1.189 183 I CB 1.779 39.724 38.000 -0.092 0.000 1.355 183 I HN 0.549 nan 8.210 nan 0.000 0.476 184 D N 3.711 124.133 120.400 0.037 0.000 2.441 184 D HA 0.054 4.584 4.640 -0.184 0.000 0.221 184 D C 0.590 176.950 176.300 0.100 0.000 1.156 184 D CA -0.189 53.849 54.000 0.064 0.000 0.896 184 D CB 0.363 41.186 40.800 0.039 0.000 1.028 184 D HN 0.697 nan 8.370 nan 0.000 0.509 185 Y N 4.677 124.975 120.300 -0.003 0.000 2.069 185 Y HA -0.256 4.184 4.550 -0.183 0.000 0.278 185 Y C 0.999 176.925 175.900 0.045 0.000 1.175 185 Y CA 1.669 59.767 58.100 -0.003 0.000 1.134 185 Y CB 0.079 38.520 38.460 -0.031 0.000 0.965 185 Y HN 0.236 nan 8.280 nan 0.000 0.498 191 S N 1.352 116.920 115.700 -0.219 0.000 2.383 191 S HA -0.092 4.268 4.470 -0.184 0.000 0.227 191 S C 1.745 176.195 174.600 -0.250 0.000 1.026 191 S CA 1.303 59.352 58.200 -0.252 0.000 0.981 191 S CB -0.161 62.830 63.200 -0.348 0.000 0.818 191 S HN 0.336 nan 8.310 nan 0.000 0.472 192 L N 2.067 123.113 121.223 -0.296 0.000 2.027 192 L HA -0.003 4.226 4.340 -0.184 0.000 0.206 192 L C 1.866 178.659 176.870 -0.129 0.000 1.074 192 L CA 1.814 56.519 54.840 -0.226 0.000 0.745 192 L CB -0.601 41.329 42.059 -0.216 0.000 0.898 192 L HN 0.095 nan 8.230 nan 0.000 0.433 193 K N -0.721 119.608 120.400 -0.117 0.000 2.057 193 K HA -0.150 4.060 4.320 -0.184 0.000 0.207 193 K C 2.168 178.724 176.600 -0.073 0.000 1.049 193 K CA 1.579 57.817 56.287 -0.081 0.000 0.931 193 K CB -0.223 32.234 32.500 -0.072 0.000 0.714 193 K HN 0.315 nan 8.250 nan 0.000 0.440 194 R N 1.041 121.491 120.500 -0.084 0.000 2.091 194 R HA -0.157 4.072 4.340 -0.184 0.000 0.238 194 R C 2.397 178.660 176.300 -0.063 0.000 1.136 194 R CA 1.570 57.629 56.100 -0.068 0.000 0.959 194 R CB -0.158 30.098 30.300 -0.073 0.000 0.856 194 R HN 0.316 nan 8.270 nan 0.000 0.437 195 Q N 0.174 119.928 119.800 -0.076 0.000 2.123 195 Q HA -0.060 4.169 4.340 -0.184 0.000 0.199 195 Q C 2.152 178.116 176.000 -0.059 0.000 0.966 195 Q CA 1.038 56.802 55.803 -0.065 0.000 0.845 195 Q CB 0.023 28.718 28.738 -0.071 0.000 0.907 195 Q HN 0.373 nan 8.270 nan 0.000 0.439 196 I N 0.956 121.492 120.570 -0.057 0.000 2.286 196 I HA -0.266 3.793 4.170 -0.184 0.000 0.248 196 I C 1.795 177.881 176.117 -0.053 0.000 1.115 196 I CA 1.257 62.526 61.300 -0.051 0.000 1.392 196 I CB -0.155 37.820 38.000 -0.042 0.000 1.065 196 I HN 0.226 nan 8.210 nan 0.000 0.418 197 E N 0.561 120.731 120.200 -0.049 0.000 2.338 197 E HA -0.146 4.093 4.350 -0.184 0.000 0.197 197 E C 2.146 178.720 176.600 -0.043 0.000 1.007 197 E CA 0.701 57.075 56.400 -0.043 0.000 0.849 197 E CB -0.003 29.674 29.700 -0.038 0.000 0.774 197 E HN 0.514 nan 8.360 nan 0.000 0.506 198 L N 0.562 121.757 121.223 -0.047 0.000 2.376 198 L HA -0.053 4.176 4.340 -0.184 0.000 0.219 198 L C 0.400 177.236 176.870 -0.057 0.000 1.133 198 L CA 0.420 55.232 54.840 -0.045 0.000 0.816 198 L CB -0.249 41.783 42.059 -0.044 0.000 0.933 198 L HN 0.027 nan 8.230 nan 0.000 0.449 199 K N -0.007 120.353 120.400 -0.067 0.000 3.451 199 K HA -0.159 4.051 4.320 -0.184 0.000 0.273 199 K C -2.090 174.448 176.600 -0.104 0.000 0.944 199 K CA -0.195 56.044 56.287 -0.080 0.000 0.734 199 K CB -1.457 31.004 32.500 -0.066 0.000 1.437 199 K HN 0.314 nan 8.250 nan 0.000 0.454 200 P HA -0.044 nan 4.420 nan 0.000 0.274 200 P C 0.281 177.446 177.300 -0.226 0.000 1.246 200 P CA -0.165 62.828 63.100 -0.178 0.000 0.795 200 P CB 0.777 32.354 31.700 -0.205 0.000 1.006 201 K N -0.427 119.792 120.400 -0.303 0.000 2.211 201 K HA 0.198 4.407 4.320 -0.184 0.000 0.201 201 K C 0.187 176.537 176.600 -0.417 0.000 1.052 201 K CA 0.427 56.519 56.287 -0.324 0.000 0.973 201 K CB 0.140 32.444 32.500 -0.326 0.000 0.766 201 K HN 0.197 nan 8.250 nan 0.000 0.466 202 V N 1.392 120.953 119.914 -0.588 0.000 2.971 202 V HA 0.333 4.342 4.120 -0.184 0.000 0.309 202 V C -1.203 174.582 176.094 -0.515 0.000 1.130 202 V CA -1.060 60.892 62.300 -0.581 0.000 0.964 202 V CB 2.321 33.667 31.823 -0.794 0.000 1.029 202 V HN -0.031 nan 8.190 nan 0.000 0.427 203 V N 1.673 121.334 119.914 -0.422 0.000 2.628 203 V HA 0.793 4.803 4.120 -0.184 0.000 0.306 203 V C 0.502 176.365 176.094 -0.386 0.000 1.045 203 V CA -0.286 61.767 62.300 -0.411 0.000 0.905 203 V CB 2.087 33.675 31.823 -0.390 0.000 0.997 203 V HN 1.027 nan 8.190 nan 0.000 0.436 204 G N 3.540 112.107 108.800 -0.388 0.000 2.603 204 G HA2 0.551 4.401 3.960 -0.184 0.000 0.324 204 G HA3 0.551 4.401 3.960 -0.184 0.000 0.324 204 G C -0.724 174.311 174.900 0.225 0.000 1.178 204 G CA -0.216 44.767 45.100 -0.196 0.000 1.023 204 G HN 0.284 nan 8.290 nan 0.000 0.482 205 F N 1.674 121.700 119.950 0.125 0.000 2.418 205 F HA 0.400 4.850 4.527 -0.128 0.000 0.341 205 F C 1.488 177.415 175.800 0.210 0.000 1.120 205 F CA -1.021 57.044 58.000 0.109 0.000 1.232 205 F CB 1.705 40.719 39.000 0.024 0.000 1.175 205 F HN 0.496 nan 8.300 nan 0.000 0.569 206 A N 2.487 125.457 122.820 0.250 0.000 1.968 206 A HA -0.092 4.117 4.320 -0.184 0.000 0.217 206 A C 0.565 178.015 177.584 -0.223 0.000 1.169 206 A CA 1.106 53.158 52.037 0.026 0.000 0.638 206 A CB -0.514 18.466 19.000 -0.033 0.000 0.812 206 A HN 0.627 nan 8.150 nan 0.000 0.446 207 H N -1.530 117.641 119.070 0.169 0.000 2.725 207 H HA 0.459 4.904 4.556 -0.185 0.000 0.283 207 H C 0.883 176.115 175.328 -0.160 0.000 1.110 207 H CA 0.220 56.340 56.048 0.120 0.000 1.289 207 H CB 0.617 30.509 29.762 0.216 0.000 1.400 207 H HN 0.446 nan 8.280 nan 0.000 0.493 208 G N 1.784 110.466 108.800 -0.196 0.000 2.367 208 G HA2 -0.041 3.808 3.960 -0.184 0.000 0.181 208 G HA3 -0.041 3.808 3.960 -0.184 0.000 0.181 208 G C 0.672 175.574 174.900 0.004 0.000 1.000 208 G CA 0.079 44.937 45.100 -0.403 0.000 0.693 208 G HN 1.143 nan 8.290 nan 0.000 0.480 209 G N -0.097 108.789 108.800 0.144 0.000 2.553 209 G HA2 -0.071 3.778 3.960 -0.184 0.000 0.242 209 G HA3 -0.071 3.778 3.960 -0.184 0.000 0.242 209 G C 0.161 175.191 174.900 0.217 0.000 1.277 209 G CA -0.126 45.108 45.100 0.223 0.000 0.910 209 G HN 1.240 nan 8.290 nan 0.000 0.576 210 L N 0.702 122.035 121.223 0.183 0.000 2.416 210 L HA 0.529 4.759 4.340 -0.184 0.000 0.272 210 L C 1.073 177.861 176.870 -0.136 0.000 1.161 210 L CA -0.083 54.782 54.840 0.041 0.000 0.845 210 L CB 0.732 42.858 42.059 0.111 0.000 1.119 210 L HN 1.073 nan 8.230 nan 0.000 0.464 211 V N -0.570 119.142 119.914 -0.338 0.000 3.181 211 V HA 0.670 4.679 4.120 -0.184 0.000 0.308 211 V C -0.103 175.728 176.094 -0.438 0.000 1.214 211 V CA -0.895 61.118 62.300 -0.477 0.000 1.053 211 V CB 1.761 33.052 31.823 -0.888 0.000 1.069 211 V HN 0.758 nan 8.190 nan 0.000 0.441 212 S N 0.228 115.689 115.700 -0.398 0.000 2.592 212 S HA 0.491 4.850 4.470 -0.184 0.000 0.271 212 S C -1.825 172.580 174.600 -0.326 0.000 1.326 212 S CA -0.700 57.315 58.200 -0.309 0.000 1.024 212 S CB 0.913 63.975 63.200 -0.230 0.000 0.921 212 S HN 0.714 nan 8.310 nan 0.000 0.527 213 P HA -0.072 nan 4.420 nan 0.000 0.219 213 P C 1.309 178.514 177.300 -0.157 0.000 1.146 213 P CA 0.939 63.913 63.100 -0.210 0.000 0.808 213 P CB 0.056 31.649 31.700 -0.178 0.000 0.779 214 K N -0.305 120.004 120.400 -0.151 0.000 2.152 214 K HA -0.106 4.103 4.320 -0.184 0.000 0.206 214 K C 1.046 177.592 176.600 -0.090 0.000 1.048 214 K CA 0.894 57.119 56.287 -0.103 0.000 0.933 214 K CB -0.954 31.489 32.500 -0.095 0.000 0.721 214 K HN -0.040 nan 8.250 nan 0.000 0.447 218 E N 0.609 120.858 120.200 0.082 0.000 2.106 218 E HA -0.188 4.051 4.350 -0.184 0.000 0.192 218 E C 1.754 178.451 176.600 0.162 0.000 0.984 218 E CA 1.314 57.779 56.400 0.107 0.000 0.806 218 E CB -0.056 29.714 29.700 0.118 0.000 0.750 218 E HN 0.189 nan 8.360 nan 0.000 0.458 219 H N 0.906 120.037 119.070 0.101 0.000 2.389 219 H HA -0.091 4.352 4.556 -0.188 0.000 0.299 219 H C 1.970 177.354 175.328 0.092 0.000 1.081 219 H CA 1.127 57.243 56.048 0.114 0.000 1.345 219 H CB -0.152 29.690 29.762 0.133 0.000 1.393 219 H HN 0.107 nan 8.280 nan 0.000 0.520 220 L N 0.985 122.175 121.223 -0.056 0.000 2.012 220 L HA -0.120 4.109 4.340 -0.184 0.000 0.210 220 L C 2.413 179.239 176.870 -0.074 0.000 1.073 220 L CA 2.217 56.984 54.840 -0.121 0.000 0.748 220 L CB -0.822 41.209 42.059 -0.046 0.000 0.891 220 L HN 0.300 nan 8.230 nan 0.000 0.431 221 K N -0.479 119.913 120.400 -0.013 0.000 2.057 221 K HA -0.204 4.005 4.320 -0.184 0.000 0.207 221 K C 1.351 177.959 176.600 0.012 0.000 1.049 221 K CA 0.908 57.200 56.287 0.009 0.000 0.931 221 K CB -0.178 32.340 32.500 0.029 0.000 0.714 221 K HN 0.578 nan 8.250 nan 0.000 0.440 225 S N 0.917 116.635 115.700 0.030 0.000 2.546 225 S HA 0.069 4.429 4.470 -0.184 0.000 0.290 225 S C 1.178 175.784 174.600 0.010 0.000 1.290 225 S CA 0.168 58.381 58.200 0.022 0.000 1.069 225 S CB 0.978 64.194 63.200 0.026 0.000 0.846 225 S HN 0.207 nan 8.310 nan 0.000 0.495 226 K N 2.247 122.651 120.400 0.006 0.000 2.167 226 K HA 0.047 4.256 4.320 -0.184 0.000 0.203 226 K C 0.395 176.991 176.600 -0.005 0.000 1.052 226 K CA 0.607 56.891 56.287 -0.004 0.000 0.956 226 K CB 0.051 32.550 32.500 -0.003 0.000 0.735 226 K HN 0.633 nan 8.250 nan 0.000 0.451 227 E N 1.573 121.774 120.200 0.003 0.000 2.373 227 E HA -0.003 4.236 4.350 -0.184 0.000 0.263 227 E C -0.466 176.137 176.600 0.005 0.000 1.073 227 E CA 0.026 56.428 56.400 0.004 0.000 0.894 227 E CB 0.741 30.447 29.700 0.010 0.000 1.008 227 E HN 0.142 nan 8.360 nan 0.000 0.420 228 E N 2.328 122.530 120.200 0.003 0.000 2.366 228 E HA -0.001 4.238 4.350 -0.184 0.000 0.266 228 E C -0.156 176.453 176.600 0.015 0.000 1.015 228 E CA -0.530 55.873 56.400 0.004 0.000 0.906 228 E CB 0.432 30.133 29.700 0.002 0.000 0.979 228 E HN 0.236 nan 8.360 nan 0.000 0.443 229 I N 4.547 125.129 120.570 0.021 0.000 2.598 229 I HA -0.042 4.018 4.170 -0.184 0.000 0.284 229 I C 0.244 176.382 176.117 0.035 0.000 1.140 229 I CA 0.778 62.099 61.300 0.035 0.000 1.420 229 I CB 0.512 38.541 38.000 0.048 0.000 1.387 229 I HN 0.597 nan 8.210 nan 0.000 0.553 230 Q N 6.821 126.644 119.800 0.038 0.000 2.290 230 Q HA 0.593 4.822 4.340 -0.184 0.000 0.269 230 Q C -0.964 175.062 176.000 0.043 0.000 1.016 230 Q CA -0.475 55.349 55.803 0.035 0.000 0.754 230 Q CB 2.928 31.682 28.738 0.026 0.000 1.247 230 Q HN 0.509 nan 8.270 nan 0.000 0.451 231 I N 1.708 122.306 120.570 0.047 0.000 2.562 231 I HA 0.445 4.504 4.170 -0.184 0.000 0.301 231 I C -0.520 175.623 176.117 0.044 0.000 1.003 231 I CA -0.906 60.427 61.300 0.054 0.000 1.127 231 I CB 1.938 39.981 38.000 0.071 0.000 1.304 231 I HN 0.507 nan 8.210 nan 0.000 0.446 232 N N 3.790 122.515 118.700 0.042 0.000 2.454 232 N HA 0.485 5.115 4.740 -0.184 0.000 0.291 232 N C -1.687 173.843 175.510 0.033 0.000 1.079 232 N CA -0.345 52.724 53.050 0.032 0.000 0.893 232 N CB 1.896 40.398 38.487 0.024 0.000 1.512 232 N HN 0.242 nan 8.380 nan 0.000 0.497 233 V N 2.263 122.196 119.914 0.031 0.000 2.459 233 V HA 0.280 4.289 4.120 -0.184 0.000 0.295 233 V C -0.303 175.799 176.094 0.014 0.000 1.029 233 V CA -0.806 61.513 62.300 0.032 0.000 0.874 233 V CB 1.532 33.386 31.823 0.051 0.000 0.985 233 V HN 0.719 nan 8.190 nan 0.000 0.438 234 D N 4.225 124.632 120.400 0.012 0.000 2.498 234 D HA 0.390 4.919 4.640 -0.184 0.000 0.229 234 D C -0.691 175.602 176.300 -0.011 0.000 1.188 234 D CA 0.210 54.210 54.000 0.000 0.000 1.028 234 D CB 0.051 40.853 40.800 0.004 0.000 1.087 234 D HN 0.392 nan 8.370 nan 0.000 0.510 235 I N 2.028 122.580 120.570 -0.030 0.000 2.752 235 I HA 0.679 4.739 4.170 -0.184 0.000 0.295 235 I C -0.195 175.874 176.117 -0.079 0.000 1.219 235 I CA -0.469 60.790 61.300 -0.067 0.000 1.030 235 I CB 1.912 39.853 38.000 -0.098 0.000 1.259 235 I HN 0.254 nan 8.210 nan 0.000 0.423 236 G N 3.312 112.055 108.800 -0.095 0.000 3.016 236 G HA2 0.768 4.618 3.960 -0.184 0.000 0.270 236 G HA3 0.768 4.618 3.960 -0.184 0.000 0.270 236 G C -0.015 174.820 174.900 -0.109 0.000 1.352 236 G CA -0.418 44.632 45.100 -0.083 0.000 1.060 236 G HN 1.578 nan 8.290 nan 0.000 0.538 237 G N -2.070 106.681 108.800 -0.081 0.000 2.698 237 G HA2 0.013 3.862 3.960 -0.184 0.000 0.233 237 G HA3 0.013 3.862 3.960 -0.184 0.000 0.233 237 G C 1.235 176.085 174.900 -0.084 0.000 1.352 237 G CA 1.087 46.138 45.100 -0.082 0.000 0.879 237 G HN 1.942 nan 8.290 nan 0.000 0.567 238 V N -2.213 117.656 119.914 -0.076 0.000 2.427 238 V HA 0.193 4.202 4.120 -0.184 0.000 0.248 238 V C 3.192 179.243 176.094 -0.073 0.000 1.051 238 V CA 2.814 65.081 62.300 -0.054 0.000 1.048 238 V CB -1.611 30.194 31.823 -0.031 0.000 0.666 238 V HN 2.384 nan 8.190 nan 0.000 0.456 239 A N 1.610 124.329 122.820 -0.167 0.000 1.883 239 A HA -0.026 4.183 4.320 -0.184 0.000 0.217 239 A C 2.429 179.860 177.584 -0.255 0.000 1.186 239 A CA 2.265 54.094 52.037 -0.347 0.000 0.624 239 A CB -1.592 16.901 19.000 -0.845 0.000 0.822 239 A HN 0.724 nan 8.150 nan 0.000 0.444 240 G N -0.672 107.999 108.800 -0.215 0.000 2.422 240 G HA2 -0.228 3.621 3.960 -0.184 0.000 0.218 240 G HA3 -0.228 3.621 3.960 -0.184 0.000 0.218 240 G C 1.472 176.342 174.900 -0.050 0.000 1.146 240 G CA 1.380 46.406 45.100 -0.123 0.000 0.769 240 G HN 0.557 nan 8.290 nan 0.000 0.547 241 E N 0.659 120.835 120.200 -0.041 0.000 2.106 241 E HA -0.010 4.229 4.350 -0.184 0.000 0.192 241 E C 2.434 179.036 176.600 0.003 0.000 0.984 241 E CA 0.589 56.979 56.400 -0.017 0.000 0.806 241 E CB -0.360 29.329 29.700 -0.020 0.000 0.750 241 E HN 0.506 nan 8.360 nan 0.000 0.458 242 I N 0.009 120.595 120.570 0.027 0.000 2.179 242 I HA -0.229 3.830 4.170 -0.184 0.000 0.242 242 I C 2.242 178.400 176.117 0.068 0.000 1.088 242 I CA 0.698 62.032 61.300 0.057 0.000 1.357 242 I CB -0.272 37.815 38.000 0.144 0.000 1.051 242 I HN 0.207 nan 8.210 nan 0.000 0.409 243 L N 0.960 122.241 121.223 0.097 0.000 2.046 243 L HA -0.169 4.060 4.340 -0.184 0.000 0.208 243 L C 2.600 179.479 176.870 0.015 0.000 1.077 243 L CA 1.762 56.625 54.840 0.038 0.000 0.747 243 L CB -0.606 41.475 42.059 0.036 0.000 0.896 243 L HN 0.068 nan 8.230 nan 0.000 0.432 244 R N -0.564 119.944 120.500 0.014 0.000 2.081 244 R HA -0.153 4.076 4.340 -0.184 0.000 0.235 244 R C 2.281 178.590 176.300 0.014 0.000 1.131 244 R CA 1.583 57.690 56.100 0.012 0.000 0.960 244 R CB -0.275 30.028 30.300 0.004 0.000 0.856 244 R HN 0.393 nan 8.270 nan 0.000 0.436 245 K N 0.263 120.669 120.400 0.010 0.000 2.026 245 K HA -0.219 3.990 4.320 -0.184 0.000 0.208 245 K C 2.201 178.810 176.600 0.015 0.000 1.048 245 K CA 1.416 57.707 56.287 0.006 0.000 0.929 245 K CB -0.069 32.425 32.500 -0.010 0.000 0.713 245 K HN -0.012 nan 8.250 nan 0.000 0.439 246 Q N 1.383 121.198 119.800 0.024 0.000 2.084 246 Q HA -0.088 4.142 4.340 -0.184 0.000 0.202 246 Q C 1.782 177.807 176.000 0.042 0.000 0.978 246 Q CA 1.430 57.259 55.803 0.044 0.000 0.844 246 Q CB -0.169 28.600 28.738 0.052 0.000 0.898 246 Q HN 0.303 nan 8.270 nan 0.000 0.426 247 I N 0.329 120.922 120.570 0.038 0.000 2.208 247 I HA -0.286 3.773 4.170 -0.184 0.000 0.245 247 I C 2.049 178.190 176.117 0.041 0.000 1.097 247 I CA 1.550 62.879 61.300 0.048 0.000 1.363 247 I CB -0.317 37.713 38.000 0.050 0.000 1.051 247 I HN 0.330 nan 8.210 nan 0.000 0.413 248 E N 0.213 120.431 120.200 0.030 0.000 2.110 248 E HA -0.179 4.060 4.350 -0.184 0.000 0.193 248 E C 2.326 178.940 176.600 0.023 0.000 0.988 248 E CA 1.269 57.683 56.400 0.024 0.000 0.804 248 E CB -0.087 29.622 29.700 0.016 0.000 0.745 248 E HN 0.311 nan 8.360 nan 0.000 0.458 249 V N 2.110 122.040 119.914 0.027 0.000 2.295 249 V HA -0.255 3.755 4.120 -0.184 0.000 0.246 249 V C 1.748 177.860 176.094 0.030 0.000 1.049 249 V CA 1.872 64.188 62.300 0.026 0.000 1.024 249 V CB -0.509 31.334 31.823 0.034 0.000 0.648 249 V HN 0.243 nan 8.190 nan 0.000 0.447 250 N N 0.181 118.907 118.700 0.044 0.000 2.188 250 N HA -0.066 4.564 4.740 -0.184 0.000 0.184 250 N C 1.707 177.239 175.510 0.036 0.000 1.018 250 N CA 1.176 54.257 53.050 0.051 0.000 0.858 250 N CB -0.417 38.114 38.487 0.072 0.000 0.989 250 N HN 0.388 nan 8.380 nan 0.000 0.426 251 L N 0.238 121.482 121.223 0.035 0.000 2.156 251 L HA -0.016 4.213 4.340 -0.184 0.000 0.208 251 L C 2.521 179.399 176.870 0.013 0.000 1.095 251 L CA 0.707 55.563 54.840 0.027 0.000 0.770 251 L CB -0.241 41.835 42.059 0.029 0.000 0.914 251 L HN 0.162 nan 8.230 nan 0.000 0.439 252 R N 0.442 120.948 120.500 0.010 0.000 2.073 252 R HA -0.131 4.098 4.340 -0.184 0.000 0.234 252 R C 2.292 178.588 176.300 -0.006 0.000 1.134 252 R CA 1.522 57.623 56.100 0.001 0.000 0.952 252 R CB -0.480 29.822 30.300 0.002 0.000 0.850 252 R HN 0.344 nan 8.270 nan 0.000 0.433 253 G N 1.336 110.133 108.800 -0.004 0.000 2.440 253 G HA2 -0.279 3.570 3.960 -0.184 0.000 0.218 253 G HA3 -0.279 3.570 3.960 -0.184 0.000 0.218 253 G C 1.298 176.184 174.900 -0.024 0.000 1.154 253 G CA 0.758 45.849 45.100 -0.015 0.000 0.767 253 G HN 0.312 nan 8.290 nan 0.000 0.552 254 L N 0.620 121.832 121.223 -0.018 0.000 2.017 254 L HA 0.057 4.286 4.340 -0.184 0.000 0.208 254 L C 2.888 179.739 176.870 -0.031 0.000 1.073 254 L CA 1.675 56.502 54.840 -0.022 0.000 0.745 254 L CB -0.587 41.471 42.059 -0.002 0.000 0.894 254 L HN 0.130 nan 8.230 nan 0.000 0.432 255 R N -0.286 120.199 120.500 -0.025 0.000 2.083 255 R HA -0.178 4.052 4.340 -0.184 0.000 0.237 255 R C 2.094 178.365 176.300 -0.048 0.000 1.137 255 R CA 1.950 58.029 56.100 -0.036 0.000 0.951 255 R CB -0.455 29.832 30.300 -0.022 0.000 0.851 255 R HN 0.577 nan 8.270 nan 0.000 0.434 256 E N 0.363 120.541 120.200 -0.036 0.000 2.150 256 E HA -0.134 4.106 4.350 -0.184 0.000 0.193 256 E C 2.079 178.651 176.600 -0.047 0.000 0.985 256 E CA 1.419 57.798 56.400 -0.036 0.000 0.814 256 E CB -0.058 29.628 29.700 -0.023 0.000 0.752 256 E HN 0.338 nan 8.360 nan 0.000 0.466 257 S N 1.425 117.097 115.700 -0.046 0.000 2.399 257 S HA -0.136 4.223 4.470 -0.184 0.000 0.231 257 S C 1.805 176.321 174.600 -0.139 0.000 1.022 257 S CA 0.875 59.051 58.200 -0.040 0.000 0.983 257 S CB -0.128 63.084 63.200 0.021 0.000 0.803 257 S HN 0.116 nan 8.310 nan 0.000 0.480 258 K N 1.019 121.299 120.400 -0.199 0.000 2.288 258 K HA 0.107 4.316 4.320 -0.184 0.000 0.201 258 K C 2.049 178.526 176.600 -0.205 0.000 1.048 258 K CA 0.843 56.940 56.287 -0.316 0.000 0.956 258 K CB -0.054 32.293 32.500 -0.255 0.000 0.746 258 K HN 0.414 nan 8.250 nan 0.000 0.461 259 K N 1.022 121.348 120.400 -0.124 0.000 2.365 259 K HA -0.007 4.203 4.320 -0.184 0.000 0.197 259 K C 1.095 177.654 176.600 -0.068 0.000 1.042 259 K CA 0.262 56.499 56.287 -0.084 0.000 0.987 259 K CB 0.228 32.694 32.500 -0.056 0.000 0.779 259 K HN 0.126 nan 8.250 nan 0.000 0.484 260 S N 0.000 115.659 115.700 -0.068 0.000 2.498 260 S HA 0.000 4.359 4.470 -0.184 0.000 0.327 260 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 260 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517