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 2xqz_1_A DATA FIRST_RESID 28 DATA SEQUENCE SVQQQLEALE KSSGGRLGVA LINTADNSQI XLYRADERFA MCSTSKVMAA DATA SEQUENCE AAVLKQSESD KHLLNQRVEI KKSDLVNYNP IAEKHVNGTM TLAELGAAAL DATA SEQUENCE QYSDNTAMNK LIAHLGGPDK VTAFARSLGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPLAMA QTLKNLTLGK ALAETQRAQL VTWLKGNTTG SASIRAGLPK DATA SEQUENCE SWVVGDKTGS GXDYGTTNDI AVIWPXENHA PLVLVTYFTQ PEQKAENRND DATA SEQUENCE ILAAAAKIVT HGF 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.608 174.600 0.014 0.000 1.055 28 S CA 0.000 58.209 58.200 0.015 0.000 1.107 28 S CB 0.000 63.204 63.200 0.007 0.000 0.593 29 V N 3.630 123.557 119.914 0.022 0.000 2.490 29 V HA -0.112 4.009 4.120 0.002 0.000 0.250 29 V C 2.607 178.718 176.094 0.029 0.000 1.061 29 V CA 2.136 64.448 62.300 0.020 0.000 1.064 29 V CB -0.520 31.326 31.823 0.038 0.000 0.670 29 V HN 0.490 nan 8.190 nan 0.000 0.461 30 Q N -0.262 119.576 119.800 0.064 0.000 2.170 30 Q HA -0.226 4.115 4.340 0.002 0.000 0.203 30 Q C 2.228 178.286 176.000 0.096 0.000 0.976 30 Q CA 1.555 57.430 55.803 0.121 0.000 0.858 30 Q CB -0.279 28.531 28.738 0.121 0.000 0.907 30 Q HN 0.719 nan 8.270 nan 0.000 0.433 31 Q N -0.148 119.681 119.800 0.048 0.000 2.245 31 Q HA -0.072 4.269 4.340 0.002 0.000 0.201 31 Q C 1.935 177.933 176.000 -0.003 0.000 0.955 31 Q CA 0.770 56.591 55.803 0.031 0.000 0.870 31 Q CB 0.171 28.920 28.738 0.019 0.000 0.945 31 Q HN 0.452 nan 8.270 nan 0.000 0.461 32 Q N -0.140 119.641 119.800 -0.031 0.000 2.269 32 Q HA 0.014 4.355 4.340 0.002 0.000 0.201 32 Q C 1.756 177.688 176.000 -0.112 0.000 0.946 32 Q CA 0.642 56.406 55.803 -0.066 0.000 0.877 32 Q CB 0.269 28.961 28.738 -0.076 0.000 0.963 32 Q HN 0.355 nan 8.270 nan 0.000 0.472 33 L N 0.232 121.357 121.223 -0.164 0.000 2.375 33 L HA -0.032 4.309 4.340 0.002 0.000 0.215 33 L C 2.193 178.820 176.870 -0.404 0.000 1.108 33 L CA 0.619 55.239 54.840 -0.367 0.000 0.830 33 L CB 0.053 41.758 42.059 -0.589 0.000 0.959 33 L HN 0.246 nan 8.230 nan 0.000 0.457 34 E N 0.295 120.422 120.200 -0.121 0.000 2.170 34 E HA -0.098 4.253 4.350 0.002 0.000 0.191 34 E C 2.188 178.810 176.600 0.036 0.000 0.981 34 E CA 0.788 57.234 56.400 0.075 0.000 0.830 34 E CB 0.217 30.030 29.700 0.190 0.000 0.775 34 E HN 0.417 nan 8.360 nan 0.000 0.470 35 A N 1.059 123.875 122.820 -0.008 0.000 1.872 35 A HA -0.118 4.203 4.320 0.002 0.000 0.214 35 A C 2.067 179.638 177.584 -0.023 0.000 1.187 35 A CA 0.876 52.908 52.037 -0.008 0.000 0.614 35 A CB -0.621 18.367 19.000 -0.021 0.000 0.826 35 A HN 0.343 nan 8.150 nan 0.000 0.442 36 L N 0.479 121.663 121.223 -0.065 0.000 1.971 36 L HA -0.231 4.111 4.340 0.002 0.000 0.215 36 L C 2.383 179.224 176.870 -0.047 0.000 1.072 36 L CA 2.884 57.674 54.840 -0.084 0.000 0.758 36 L CB -0.823 41.151 42.059 -0.141 0.000 0.889 36 L HN 0.650 nan 8.230 nan 0.000 0.433 37 E N -0.475 119.711 120.200 -0.024 0.000 2.070 37 E HA -0.339 4.012 4.350 0.002 0.000 0.197 37 E C 2.325 179.003 176.600 0.130 0.000 1.004 37 E CA 1.897 58.357 56.400 0.101 0.000 0.805 37 E CB -0.261 29.543 29.700 0.173 0.000 0.744 37 E HN 0.560 nan 8.360 nan 0.000 0.451 38 K N -0.020 120.436 120.400 0.093 0.000 2.057 38 K HA -0.109 4.212 4.320 0.002 0.000 0.207 38 K C 2.247 178.890 176.600 0.072 0.000 1.049 38 K CA 1.700 58.039 56.287 0.087 0.000 0.931 38 K CB -0.064 32.476 32.500 0.067 0.000 0.714 38 K HN 0.013 nan 8.250 nan 0.000 0.440 39 S N 0.445 116.173 115.700 0.046 0.000 2.423 39 S HA -0.096 4.376 4.470 0.002 0.000 0.231 39 S C 1.844 176.473 174.600 0.047 0.000 1.014 39 S CA 1.306 59.525 58.200 0.033 0.000 0.965 39 S CB -0.104 63.099 63.200 0.006 0.000 0.785 39 S HN 0.568 nan 8.310 nan 0.000 0.495 40 S N 0.825 116.564 115.700 0.065 0.000 2.481 40 S HA 0.207 4.678 4.470 0.002 0.000 0.231 40 S C 1.587 176.310 174.600 0.205 0.000 0.996 40 S CA 0.694 58.959 58.200 0.109 0.000 0.942 40 S CB -0.604 62.630 63.200 0.056 0.000 0.768 40 S HN 0.756 nan 8.310 nan 0.000 0.520 41 G N 0.403 109.306 108.800 0.170 0.000 2.198 41 G HA2 0.020 3.981 3.960 0.002 0.000 0.260 41 G HA3 0.020 3.981 3.960 0.002 0.000 0.260 41 G C 0.307 175.308 174.900 0.168 0.000 1.025 41 G CA 0.180 45.366 45.100 0.144 0.000 0.769 41 G HN 1.161 nan 8.290 nan 0.000 0.507 42 G N -1.374 107.585 108.800 0.264 0.000 3.176 42 G HA2 0.761 4.722 3.960 0.002 0.000 0.272 42 G HA3 0.761 4.722 3.960 0.002 0.000 0.272 42 G C -0.592 174.418 174.900 0.184 0.000 1.349 42 G CA -0.404 44.779 45.100 0.138 0.000 0.953 42 G HN 0.646 nan 8.290 nan 0.000 0.559 43 R N -0.262 120.270 120.500 0.053 0.000 2.409 43 R HA 0.555 4.897 4.340 0.002 0.000 0.313 43 R C -1.610 174.977 176.300 0.479 0.000 0.953 43 R CA -0.610 55.626 56.100 0.226 0.000 0.849 43 R CB 1.270 31.619 30.300 0.082 0.000 1.171 43 R HN 0.375 nan 8.270 nan 0.000 0.458 44 L N 3.589 125.164 121.223 0.587 0.000 2.309 44 L HA 0.721 5.063 4.340 0.002 0.000 0.282 44 L C -0.477 176.727 176.870 0.557 0.000 1.036 44 L CA 0.043 55.225 54.840 0.570 0.000 0.806 44 L CB 1.881 44.131 42.059 0.318 0.000 1.220 44 L HN 0.742 nan 8.230 nan 0.000 0.429 45 G N 3.623 112.530 108.800 0.177 0.000 2.482 45 G HA2 0.706 4.667 3.960 0.002 0.000 0.317 45 G HA3 0.706 4.667 3.960 0.002 0.000 0.317 45 G C -1.896 172.957 174.900 -0.079 0.000 1.241 45 G CA -0.544 44.543 45.100 -0.023 0.000 0.967 45 G HN 0.600 nan 8.290 nan 0.000 0.482 46 V N -0.162 119.748 119.914 -0.007 0.000 2.882 46 V HA 0.722 4.843 4.120 0.002 0.000 0.295 46 V C -0.547 175.525 176.094 -0.037 0.000 1.273 46 V CA -0.540 61.730 62.300 -0.050 0.000 0.949 46 V CB 1.800 33.627 31.823 0.007 0.000 1.071 46 V HN 1.522 nan 8.190 nan 0.000 0.432 47 A N 4.711 127.471 122.820 -0.100 0.000 2.679 47 A HA 0.793 5.114 4.320 0.002 0.000 0.288 47 A C -1.377 176.158 177.584 -0.080 0.000 1.160 47 A CA -0.287 51.706 52.037 -0.073 0.000 0.763 47 A CB 1.004 19.946 19.000 -0.097 0.000 1.270 47 A HN 0.970 nan 8.150 nan 0.000 0.417 48 L N 2.933 124.129 121.223 -0.045 0.000 2.309 48 L HA 0.791 5.133 4.340 0.002 0.000 0.282 48 L C -0.945 175.900 176.870 -0.042 0.000 1.036 48 L CA -0.477 54.330 54.840 -0.056 0.000 0.806 48 L CB 1.126 43.166 42.059 -0.032 0.000 1.220 48 L HN 0.581 nan 8.230 nan 0.000 0.429 49 I N 4.809 125.336 120.570 -0.072 0.000 2.466 49 I HA 0.259 4.430 4.170 0.002 0.000 0.279 49 I C -0.564 175.508 176.117 -0.076 0.000 1.033 49 I CA -0.550 60.716 61.300 -0.056 0.000 1.123 49 I CB 1.291 39.254 38.000 -0.062 0.000 1.237 49 I HN 0.559 nan 8.210 nan 0.000 0.460 50 N N 4.439 123.122 118.700 -0.028 0.000 2.402 50 N HA 0.012 4.754 4.740 0.002 0.000 0.259 50 N C 1.315 176.817 175.510 -0.013 0.000 1.167 50 N CA 0.121 53.160 53.050 -0.019 0.000 0.949 50 N CB 0.961 39.527 38.487 0.131 0.000 1.212 50 N HN 0.703 nan 8.380 nan 0.000 0.493 51 T N 1.182 115.703 114.554 -0.057 0.000 2.833 51 T HA -0.154 4.197 4.350 0.002 0.000 0.269 51 T C 1.847 176.542 174.700 -0.008 0.000 1.054 51 T CA 1.082 63.157 62.100 -0.041 0.000 1.135 51 T CB -0.349 68.479 68.868 -0.068 0.000 0.869 51 T HN 0.391 nan 8.240 nan 0.000 0.466 52 A N 3.219 126.046 122.820 0.011 0.000 1.929 52 A HA -0.226 4.095 4.320 0.002 0.000 0.221 52 A C 2.010 179.612 177.584 0.031 0.000 1.211 52 A CA 2.265 54.324 52.037 0.037 0.000 0.657 52 A CB -0.709 18.340 19.000 0.081 0.000 0.827 52 A HN 0.840 nan 8.150 nan 0.000 0.462 53 D N -3.865 116.556 120.400 0.035 0.000 2.556 53 D HA 0.141 4.782 4.640 0.002 0.000 0.237 53 D C 0.026 176.337 176.300 0.019 0.000 1.296 53 D CA 0.256 54.272 54.000 0.026 0.000 0.807 53 D CB -1.217 39.602 40.800 0.032 0.000 1.084 53 D HN 0.379 nan 8.370 nan 0.000 0.510 54 N N 0.344 119.052 118.700 0.013 0.000 2.713 54 N HA -0.222 4.519 4.740 0.002 0.000 0.251 54 N C -0.320 175.197 175.510 0.012 0.000 1.117 54 N CA 1.196 54.249 53.050 0.004 0.000 0.770 54 N CB -1.777 36.709 38.487 -0.000 0.000 1.137 54 N HN 0.545 nan 8.380 nan 0.000 0.566 55 S N -0.654 115.063 115.700 0.028 0.000 2.579 55 S HA 0.322 4.793 4.470 0.002 0.000 0.275 55 S C 0.180 174.802 174.600 0.037 0.000 1.345 55 S CA -0.323 57.898 58.200 0.035 0.000 1.031 55 S CB 1.535 64.763 63.200 0.048 0.000 0.892 55 S HN 0.262 nan 8.310 nan 0.000 0.529 56 Q N 0.545 120.366 119.800 0.035 0.000 2.433 56 Q HA 0.728 5.069 4.340 0.002 0.000 0.279 56 Q C -0.695 175.333 176.000 0.047 0.000 1.105 56 Q CA -0.755 55.067 55.803 0.031 0.000 0.815 56 Q CB 2.054 30.802 28.738 0.018 0.000 1.403 56 Q HN 0.703 nan 8.270 nan 0.000 0.435 60 Y N 3.568 123.880 120.300 0.019 0.000 2.333 60 Y HA 0.468 5.018 4.550 -0.001 0.000 0.324 60 Y C 0.401 176.347 175.900 0.077 0.000 1.033 60 Y CA -0.500 57.626 58.100 0.043 0.000 1.224 60 Y CB 1.121 39.604 38.460 0.038 0.000 1.120 60 Y HN 0.612 nan 8.280 nan 0.000 0.457 61 R N 3.017 123.419 120.500 -0.164 0.000 3.422 61 R HA -0.243 4.098 4.340 0.002 0.000 0.267 61 R C 0.569 176.976 176.300 0.178 0.000 1.074 61 R CA 0.734 56.848 56.100 0.024 0.000 0.718 61 R CB -1.636 28.775 30.300 0.184 0.000 1.157 61 R HN 0.680 nan 8.270 nan 0.000 0.440 62 A N 0.872 123.749 122.820 0.095 0.000 2.169 62 A HA -0.069 4.252 4.320 0.002 0.000 0.212 62 A C 1.405 179.052 177.584 0.104 0.000 1.153 62 A CA 1.057 53.148 52.037 0.089 0.000 0.756 62 A CB 0.050 19.074 19.000 0.040 0.000 0.813 62 A HN 0.502 nan 8.150 nan 0.000 0.471 63 D N -0.244 120.211 120.400 0.093 0.000 2.424 63 D HA 0.071 4.712 4.640 0.002 0.000 0.220 63 D C -0.227 176.125 176.300 0.088 0.000 1.150 63 D CA -0.086 53.961 54.000 0.079 0.000 0.831 63 D CB -0.185 40.638 40.800 0.038 0.000 0.981 63 D HN 0.460 nan 8.370 nan 0.000 0.500 64 E N 0.687 120.977 120.200 0.149 0.000 2.191 64 E HA 0.393 4.744 4.350 0.002 0.000 0.278 64 E C -0.251 176.436 176.600 0.144 0.000 0.972 64 E CA -0.806 55.644 56.400 0.083 0.000 0.804 64 E CB 2.022 31.736 29.700 0.024 0.000 1.110 64 E HN -0.021 nan 8.360 nan 0.000 0.394 65 R N 2.052 122.539 120.500 -0.021 0.000 2.389 65 R HA 0.301 4.642 4.340 0.002 0.000 0.295 65 R C -0.831 175.380 176.300 -0.148 0.000 1.075 65 R CA 0.086 56.203 56.100 0.028 0.000 1.005 65 R CB 0.396 30.677 30.300 -0.032 0.000 0.987 65 R HN 0.335 nan 8.270 nan 0.000 0.452 66 F N 0.370 120.338 119.950 0.031 0.000 2.561 66 F HA 0.425 4.952 4.527 0.001 0.000 0.321 66 F C 0.307 176.003 175.800 -0.173 0.000 1.065 66 F CA -1.130 56.834 58.000 -0.060 0.000 0.934 66 F CB 1.614 40.605 39.000 -0.014 0.000 1.215 66 F HN 0.468 nan 8.300 nan 0.000 0.471 67 A N 3.663 126.463 122.820 -0.033 0.000 2.438 67 A HA 0.278 4.600 4.320 0.002 0.000 0.280 67 A C 1.083 178.556 177.584 -0.186 0.000 1.160 67 A CA -0.254 51.721 52.037 -0.104 0.000 0.821 67 A CB -0.067 18.878 19.000 -0.092 0.000 1.101 67 A HN 0.976 nan 8.150 nan 0.000 0.515 68 M N 1.634 121.120 119.600 -0.189 0.000 2.144 68 M HA -0.184 4.297 4.480 0.002 0.000 0.260 68 M C 1.401 177.622 176.300 -0.132 0.000 1.067 68 M CA 1.371 56.544 55.300 -0.212 0.000 1.095 68 M CB -1.025 31.552 32.600 -0.040 0.000 1.365 68 M HN 0.895 nan 8.290 nan 0.000 0.406 69 C N -1.493 117.765 119.300 -0.071 0.000 0.168 69 C HA -0.265 4.196 4.460 0.002 0.000 0.017 69 C C 1.935 176.937 174.990 0.020 0.000 0.171 69 C CA 0.578 59.583 59.018 -0.021 0.000 0.499 69 C CB -1.857 25.870 27.740 -0.023 0.000 3.212 69 C HN 0.586 nan 8.230 nan 0.000 1.118 70 S N 1.081 116.803 115.700 0.037 0.000 2.607 70 S HA -0.013 4.458 4.470 0.002 0.000 0.224 70 S C 1.514 176.167 174.600 0.088 0.000 0.969 70 S CA 1.299 59.538 58.200 0.066 0.000 0.927 70 S CB -0.412 62.828 63.200 0.068 0.000 0.772 70 S HN 0.949 nan 8.310 nan 0.000 0.533 71 T N -0.107 114.504 114.554 0.095 0.000 3.023 71 T HA -0.047 4.304 4.350 0.002 0.000 0.266 71 T C 1.918 176.728 174.700 0.184 0.000 1.093 71 T CA 1.003 63.191 62.100 0.145 0.000 1.129 71 T CB -0.422 68.559 68.868 0.188 0.000 0.899 71 T HN 0.450 nan 8.240 nan 0.000 0.491 72 S N 1.576 117.386 115.700 0.184 0.000 2.474 72 S HA 0.022 4.493 4.470 0.002 0.000 0.235 72 S C 1.885 176.618 174.600 0.221 0.000 0.997 72 S CA 0.317 58.685 58.200 0.280 0.000 0.949 72 S CB -0.474 62.866 63.200 0.233 0.000 0.766 72 S HN 0.539 nan 8.310 nan 0.000 0.517 73 K N 0.834 121.323 120.400 0.148 0.000 2.280 73 K HA 0.048 4.369 4.320 0.002 0.000 0.202 73 K C 1.748 178.407 176.600 0.098 0.000 1.047 73 K CA 0.997 57.348 56.287 0.105 0.000 0.942 73 K CB -0.374 32.171 32.500 0.075 0.000 0.739 73 K HN 0.273 nan 8.250 nan 0.000 0.457 74 V N 0.864 120.850 119.914 0.121 0.000 2.490 74 V HA -0.223 3.899 4.120 0.002 0.000 0.250 74 V C 2.080 178.242 176.094 0.112 0.000 1.061 74 V CA 1.402 63.775 62.300 0.122 0.000 1.064 74 V CB -0.246 31.656 31.823 0.132 0.000 0.670 74 V HN 0.334 nan 8.190 nan 0.000 0.461 75 M N 0.031 119.691 119.600 0.099 0.000 2.388 75 M HA 0.180 4.661 4.480 0.002 0.000 0.265 75 M C 1.919 178.225 176.300 0.009 0.000 1.088 75 M CA 1.509 56.843 55.300 0.058 0.000 1.134 75 M CB -0.393 32.114 32.600 -0.155 0.000 1.384 75 M HN 0.239 nan 8.290 nan 0.000 0.447 76 A N -0.735 122.107 122.820 0.037 0.000 1.970 76 A HA 0.265 4.587 4.320 0.002 0.000 0.216 76 A C 2.205 179.763 177.584 -0.042 0.000 1.170 76 A CA 1.356 53.393 52.037 -0.001 0.000 0.645 76 A CB -0.902 18.128 19.000 0.049 0.000 0.816 76 A HN 0.507 nan 8.150 nan 0.000 0.447 77 A N -0.340 122.481 122.820 0.003 0.000 1.935 77 A HA 0.385 4.706 4.320 0.002 0.000 0.214 77 A C 2.343 179.972 177.584 0.075 0.000 1.178 77 A CA 1.392 53.463 52.037 0.057 0.000 0.640 77 A CB -0.689 18.376 19.000 0.109 0.000 0.825 77 A HN 0.893 nan 8.150 nan 0.000 0.447 78 A N -0.312 122.518 122.820 0.017 0.000 2.066 78 A HA 0.343 4.664 4.320 0.002 0.000 0.218 78 A C 2.262 179.619 177.584 -0.377 0.000 1.157 78 A CA 1.467 53.499 52.037 -0.008 0.000 0.670 78 A CB -0.583 18.517 19.000 0.167 0.000 0.804 78 A HN 0.881 nan 8.150 nan 0.000 0.453 79 A N -0.764 121.593 122.820 -0.772 0.000 2.067 79 A HA 0.175 4.496 4.320 0.002 0.000 0.217 79 A C 1.948 179.289 177.584 -0.404 0.000 1.156 79 A CA 1.400 52.735 52.037 -1.171 0.000 0.683 79 A CB -0.342 18.054 19.000 -1.007 0.000 0.808 79 A HN 0.315 nan 8.150 nan 0.000 0.455 80 V N -0.279 119.524 119.914 -0.184 0.000 3.052 80 V HA -0.051 4.071 4.120 0.002 0.000 0.254 80 V C 2.308 178.402 176.094 -0.001 0.000 1.100 80 V CA 1.018 63.298 62.300 -0.034 0.000 1.112 80 V CB -0.350 31.462 31.823 -0.018 0.000 0.738 80 V HN 0.533 nan 8.190 nan 0.000 0.469 81 L N -0.014 121.208 121.223 -0.002 0.000 2.068 81 L HA -0.076 4.265 4.340 0.002 0.000 0.204 81 L C 2.562 179.436 176.870 0.006 0.000 1.076 81 L CA 1.248 56.096 54.840 0.015 0.000 0.753 81 L CB -0.531 41.540 42.059 0.021 0.000 0.910 81 L HN 0.256 nan 8.230 nan 0.000 0.439 82 K N 0.538 120.938 120.400 0.001 0.000 2.160 82 K HA -0.223 4.098 4.320 0.002 0.000 0.206 82 K C 2.005 178.629 176.600 0.041 0.000 1.047 82 K CA 1.587 57.908 56.287 0.057 0.000 0.930 82 K CB -0.145 32.448 32.500 0.155 0.000 0.720 82 K HN 0.301 nan 8.250 nan 0.000 0.450 83 Q N -0.355 119.455 119.800 0.017 0.000 2.083 83 Q HA -0.088 4.254 4.340 0.002 0.000 0.198 83 Q C 1.964 177.984 176.000 0.034 0.000 0.969 83 Q CA 1.707 57.532 55.803 0.037 0.000 0.838 83 Q CB -0.093 28.684 28.738 0.065 0.000 0.900 83 Q HN 0.580 nan 8.270 nan 0.000 0.436 84 S N 0.424 116.141 115.700 0.027 0.000 2.469 84 S HA -0.169 4.303 4.470 0.002 0.000 0.238 84 S C 1.455 176.059 174.600 0.007 0.000 0.998 84 S CA 0.965 59.177 58.200 0.020 0.000 0.957 84 S CB -0.189 63.020 63.200 0.015 0.000 0.764 84 S HN 0.316 nan 8.310 nan 0.000 0.514 85 E N 1.636 121.842 120.200 0.010 0.000 2.058 85 E HA -0.128 4.223 4.350 0.002 0.000 0.194 85 E C 2.223 178.822 176.600 -0.001 0.000 0.997 85 E CA 1.664 58.066 56.400 0.004 0.000 0.801 85 E CB -0.222 29.488 29.700 0.016 0.000 0.746 85 E HN 0.860 nan 8.360 nan 0.000 0.450 86 S N -0.234 115.470 115.700 0.005 0.000 2.524 86 S HA -0.011 4.460 4.470 0.002 0.000 0.216 86 S C 0.463 175.054 174.600 -0.014 0.000 0.987 86 S CA -0.014 58.185 58.200 -0.002 0.000 0.909 86 S CB 0.443 63.649 63.200 0.009 0.000 0.781 86 S HN 0.015 nan 8.310 nan 0.000 0.521 87 D N 1.753 122.148 120.400 -0.008 0.000 2.375 87 D HA 0.221 4.862 4.640 0.002 0.000 0.259 87 D C 0.775 177.065 176.300 -0.017 0.000 1.235 87 D CA -0.458 53.532 54.000 -0.016 0.000 0.924 87 D CB 1.228 42.042 40.800 0.024 0.000 1.143 87 D HN 0.326 nan 8.370 nan 0.000 0.529 88 K N 1.684 122.039 120.400 -0.076 0.000 2.283 88 K HA -0.108 4.213 4.320 0.002 0.000 0.202 88 K C 0.730 177.365 176.600 0.060 0.000 1.048 88 K CA 1.044 57.303 56.287 -0.048 0.000 0.948 88 K CB -0.099 32.335 32.500 -0.109 0.000 0.742 88 K HN 0.459 nan 8.250 nan 0.000 0.458 89 H N -0.346 118.729 119.070 0.009 0.000 2.548 89 H HA 0.081 4.638 4.556 0.002 0.000 0.265 89 H C 1.714 177.048 175.328 0.010 0.000 0.969 89 H CA -0.144 55.909 56.048 0.008 0.000 1.155 89 H CB 0.425 30.193 29.762 0.010 0.000 1.394 89 H HN 0.066 nan 8.280 nan 0.000 0.570 90 L N 0.856 122.155 121.223 0.127 0.000 2.017 90 L HA -0.167 4.174 4.340 0.002 0.000 0.208 90 L C 1.803 178.697 176.870 0.040 0.000 1.073 90 L CA 1.527 56.415 54.840 0.079 0.000 0.745 90 L CB -0.409 41.690 42.059 0.066 0.000 0.894 90 L HN 0.275 nan 8.230 nan 0.000 0.432 91 L N -0.541 120.709 121.223 0.044 0.000 2.201 91 L HA -0.161 4.180 4.340 0.002 0.000 0.212 91 L C 1.960 178.846 176.870 0.026 0.000 1.105 91 L CA 0.870 55.732 54.840 0.037 0.000 0.775 91 L CB -0.646 41.451 42.059 0.063 0.000 0.913 91 L HN 0.416 nan 8.230 nan 0.000 0.440 92 N N -0.010 118.707 118.700 0.028 0.000 2.467 92 N HA -0.086 4.655 4.740 0.002 0.000 0.184 92 N C 0.773 176.276 175.510 -0.012 0.000 1.106 92 N CA 0.042 53.096 53.050 0.006 0.000 0.892 92 N CB 0.261 38.747 38.487 -0.002 0.000 0.969 92 N HN 0.435 nan 8.380 nan 0.000 0.454 93 Q N 1.867 121.663 119.800 -0.006 0.000 2.274 93 Q HA 0.004 4.345 4.340 0.002 0.000 0.280 93 Q C -0.402 175.580 176.000 -0.030 0.000 1.047 93 Q CA 0.155 55.951 55.803 -0.012 0.000 0.907 93 Q CB 0.620 29.360 28.738 0.004 0.000 1.171 93 Q HN 0.110 nan 8.270 nan 0.000 0.381 94 R N 2.110 122.593 120.500 -0.028 0.000 2.531 94 R HA 0.446 4.788 4.340 0.002 0.000 0.273 94 R C -0.853 175.427 176.300 -0.034 0.000 1.070 94 R CA -0.579 55.499 56.100 -0.037 0.000 1.112 94 R CB 1.260 31.542 30.300 -0.031 0.000 1.049 94 R HN 0.425 nan 8.270 nan 0.000 0.508 95 V N 2.048 121.934 119.914 -0.046 0.000 2.482 95 V HA 0.137 4.258 4.120 0.002 0.000 0.295 95 V C -0.359 175.716 176.094 -0.032 0.000 1.026 95 V CA -0.823 61.455 62.300 -0.036 0.000 0.856 95 V CB 1.676 33.468 31.823 -0.051 0.000 1.001 95 V HN 0.722 nan 8.190 nan 0.000 0.424 96 E N 4.939 125.130 120.200 -0.014 0.000 2.265 96 E HA 0.238 4.590 4.350 0.002 0.000 0.272 96 E C -0.658 175.938 176.600 -0.006 0.000 1.067 96 E CA -0.082 56.314 56.400 -0.007 0.000 0.900 96 E CB 0.785 30.485 29.700 -0.000 0.000 1.017 96 E HN 0.418 nan 8.360 nan 0.000 0.431 97 I N 4.257 124.826 120.570 -0.001 0.000 2.312 97 I HA 0.211 4.382 4.170 0.002 0.000 0.290 97 I C 0.297 176.420 176.117 0.009 0.000 1.008 97 I CA -0.255 61.047 61.300 0.004 0.000 1.226 97 I CB 0.767 38.776 38.000 0.015 0.000 1.371 97 I HN 0.363 nan 8.210 nan 0.000 0.468 98 K N 4.522 124.925 120.400 0.005 0.000 2.313 98 K HA 0.461 4.782 4.320 0.002 0.000 0.235 98 K C 0.794 177.395 176.600 0.002 0.000 1.035 98 K CA -0.860 55.429 56.287 0.004 0.000 0.868 98 K CB 2.111 34.613 32.500 0.004 0.000 1.232 98 K HN 0.256 nan 8.250 nan 0.000 0.459 99 K N 0.353 120.753 120.400 0.001 0.000 2.026 99 K HA -0.130 4.191 4.320 0.002 0.000 0.208 99 K C 1.760 178.361 176.600 0.002 0.000 1.048 99 K CA 1.995 58.281 56.287 -0.001 0.000 0.929 99 K CB -0.101 32.398 32.500 -0.002 0.000 0.713 99 K HN 0.611 nan 8.250 nan 0.000 0.439 100 S N 0.806 116.508 115.700 0.003 0.000 2.595 100 S HA -0.079 4.392 4.470 0.002 0.000 0.235 100 S C 0.990 175.594 174.600 0.006 0.000 0.974 100 S CA 0.925 59.128 58.200 0.005 0.000 0.942 100 S CB -0.048 63.155 63.200 0.005 0.000 0.766 100 S HN 0.148 nan 8.310 nan 0.000 0.536 101 D N 1.447 121.850 120.400 0.005 0.000 2.262 101 D HA 0.190 4.831 4.640 0.002 0.000 0.212 101 D C 0.593 176.896 176.300 0.006 0.000 0.964 101 D CA 0.122 54.126 54.000 0.006 0.000 0.875 101 D CB -0.226 40.576 40.800 0.003 0.000 0.996 101 D HN 0.393 nan 8.370 nan 0.000 0.497 102 L N 2.565 123.790 121.223 0.002 0.000 2.660 102 L HA -0.031 4.310 4.340 0.002 0.000 0.272 102 L C 1.214 178.090 176.870 0.011 0.000 1.194 102 L CA -0.377 54.464 54.840 0.001 0.000 0.945 102 L CB 0.043 42.100 42.059 -0.004 0.000 1.212 102 L HN -0.119 nan 8.230 nan 0.000 0.490 103 V N 1.602 121.526 119.914 0.018 0.000 5.049 103 V HA 0.187 4.308 4.120 0.002 0.000 0.272 103 V C 1.445 177.566 176.094 0.045 0.000 1.299 103 V CA 0.327 62.647 62.300 0.032 0.000 0.684 103 V CB 0.093 31.940 31.823 0.040 0.000 1.251 103 V HN 0.844 nan 8.190 nan 0.000 0.380 104 N N -0.791 117.951 118.700 0.070 0.000 2.251 104 N HA -0.062 4.680 4.740 0.002 0.000 0.181 104 N C 0.319 175.927 175.510 0.163 0.000 1.019 104 N CA 1.198 54.304 53.050 0.094 0.000 0.862 104 N CB -0.331 38.208 38.487 0.086 0.000 0.992 104 N HN 0.767 nan 8.380 nan 0.000 0.429 105 Y N 1.286 121.594 120.300 0.014 0.000 2.376 105 Y HA 0.434 4.986 4.550 0.002 0.000 0.326 105 Y C -1.312 174.598 175.900 0.016 0.000 0.970 105 Y CA -1.777 56.333 58.100 0.017 0.000 1.248 105 Y CB 0.497 38.971 38.460 0.024 0.000 1.117 105 Y HN 0.073 nan 8.280 nan 0.000 0.476 106 N N 7.321 125.827 118.700 -0.322 0.000 2.672 106 N HA 0.217 4.958 4.740 0.002 0.000 0.295 106 N C -2.535 172.772 175.510 -0.337 0.000 1.924 106 N CA -1.323 51.564 53.050 -0.271 0.000 0.851 106 N CB 0.977 39.395 38.487 -0.116 0.000 1.281 106 N HN 0.338 nan 8.380 nan 0.000 0.494 107 P HA -0.121 nan 4.420 nan 0.000 0.219 107 P C 0.650 177.773 177.300 -0.294 0.000 1.146 107 P CA 1.014 63.869 63.100 -0.409 0.000 0.808 107 P CB 0.462 31.897 31.700 -0.442 0.000 0.779 108 I N -1.115 119.304 120.570 -0.252 0.000 3.565 108 I HA 0.132 4.303 4.170 0.002 0.000 0.287 108 I C 2.427 178.534 176.117 -0.017 0.000 1.193 108 I CA 0.575 61.772 61.300 -0.171 0.000 1.402 108 I CB -1.762 36.131 38.000 -0.178 0.000 1.284 108 I HN -0.140 nan 8.210 nan 0.000 0.454 109 A N 1.875 124.667 122.820 -0.046 0.000 1.978 109 A HA -0.215 4.106 4.320 0.002 0.000 0.220 109 A C 2.155 179.747 177.584 0.013 0.000 1.170 109 A CA 1.950 53.989 52.037 0.004 0.000 0.636 109 A CB -0.711 18.265 19.000 -0.039 0.000 0.810 109 A HN 0.657 nan 8.150 nan 0.000 0.448 110 E N 0.177 120.348 120.200 -0.049 0.000 2.150 110 E HA -0.190 4.161 4.350 0.002 0.000 0.193 110 E C 1.708 178.261 176.600 -0.079 0.000 0.985 110 E CA 1.223 57.589 56.400 -0.057 0.000 0.814 110 E CB -0.338 29.318 29.700 -0.074 0.000 0.752 110 E HN 0.584 nan 8.360 nan 0.000 0.466 111 K N 0.127 120.448 120.400 -0.133 0.000 2.209 111 K HA -0.084 4.238 4.320 0.002 0.000 0.204 111 K C 1.118 177.514 176.600 -0.341 0.000 1.048 111 K CA 1.112 57.243 56.287 -0.260 0.000 0.940 111 K CB -0.091 32.181 32.500 -0.380 0.000 0.729 111 K HN 0.373 nan 8.250 nan 0.000 0.451 112 H N 0.120 119.150 119.070 -0.067 0.000 2.550 112 H HA 0.144 4.701 4.556 0.002 0.000 0.304 112 H C -0.402 174.900 175.328 -0.043 0.000 1.086 112 H CA -0.270 55.746 56.048 -0.053 0.000 1.089 112 H CB 0.002 29.730 29.762 -0.056 0.000 1.528 112 H HN -0.132 nan 8.280 nan 0.000 0.539 113 V N 2.627 122.554 119.914 0.021 0.000 2.585 113 V HA -0.096 4.025 4.120 0.002 0.000 0.296 113 V C 0.831 176.930 176.094 0.008 0.000 1.035 113 V CA 0.164 62.470 62.300 0.010 0.000 1.084 113 V CB 0.503 32.320 31.823 -0.010 0.000 0.953 113 V HN 0.715 nan 8.190 nan 0.000 0.483 114 N N 2.174 120.881 118.700 0.012 0.000 2.936 114 N HA -0.149 4.593 4.740 0.002 0.000 0.236 114 N C 0.402 175.923 175.510 0.017 0.000 0.930 114 N CA 1.337 54.393 53.050 0.009 0.000 0.966 114 N CB -1.224 37.263 38.487 -0.000 0.000 1.090 114 N HN 0.857 nan 8.380 nan 0.000 0.592 115 G N -0.702 108.121 108.800 0.038 0.000 3.008 115 G HA2 0.744 4.705 3.960 0.002 0.000 0.181 115 G HA3 0.744 4.705 3.960 0.002 0.000 0.181 115 G C -0.064 174.861 174.900 0.042 0.000 1.309 115 G CA 0.549 45.682 45.100 0.055 0.000 1.009 115 G HN 0.382 nan 8.290 nan 0.000 0.584 116 T N -3.158 111.418 114.554 0.037 0.000 2.864 116 T HA 0.752 5.103 4.350 0.002 0.000 0.289 116 T C -0.672 173.957 174.700 -0.118 0.000 1.082 116 T CA -0.768 61.318 62.100 -0.024 0.000 1.009 116 T CB 1.996 70.849 68.868 -0.024 0.000 1.234 116 T HN 0.406 nan 8.240 nan 0.000 0.526 117 M N 2.324 121.835 119.600 -0.148 0.000 2.234 117 M HA 0.298 4.780 4.480 0.002 0.000 0.267 117 M C 0.073 176.287 176.300 -0.143 0.000 1.022 117 M CA -0.733 54.427 55.300 -0.233 0.000 0.993 117 M CB 2.564 34.978 32.600 -0.309 0.000 1.836 117 M HN 1.108 nan 8.290 nan 0.000 0.479 118 T N -0.501 113.983 114.554 -0.116 0.000 2.680 118 T HA 0.302 4.653 4.350 0.002 0.000 0.314 118 T C 1.111 175.760 174.700 -0.085 0.000 1.045 118 T CA -0.414 61.640 62.100 -0.075 0.000 1.025 118 T CB 0.760 69.604 68.868 -0.040 0.000 1.000 118 T HN 0.667 nan 8.240 nan 0.000 0.535 119 L N 0.715 121.894 121.223 -0.074 0.000 2.156 119 L HA 0.077 4.418 4.340 0.002 0.000 0.208 119 L C 3.149 179.997 176.870 -0.038 0.000 1.095 119 L CA 1.248 56.026 54.840 -0.102 0.000 0.770 119 L CB -0.933 41.033 42.059 -0.155 0.000 0.914 119 L HN 0.928 nan 8.230 nan 0.000 0.439 120 A N -0.147 122.706 122.820 0.054 0.000 1.968 120 A HA -0.165 4.156 4.320 0.002 0.000 0.217 120 A C 2.122 179.746 177.584 0.066 0.000 1.169 120 A CA 1.170 53.344 52.037 0.228 0.000 0.638 120 A CB -0.265 18.903 19.000 0.279 0.000 0.812 120 A HN 0.410 nan 8.150 nan 0.000 0.446 121 E N -0.395 119.787 120.200 -0.030 0.000 2.208 121 E HA -0.048 4.303 4.350 0.002 0.000 0.193 121 E C 1.610 178.094 176.600 -0.193 0.000 0.988 121 E CA 0.746 57.084 56.400 -0.104 0.000 0.828 121 E CB -0.132 29.487 29.700 -0.135 0.000 0.763 121 E HN 0.633 nan 8.360 nan 0.000 0.478 122 L N -0.522 120.580 121.223 -0.201 0.000 2.307 122 L HA 0.099 4.440 4.340 0.002 0.000 0.211 122 L C 2.402 179.101 176.870 -0.284 0.000 1.099 122 L CA 0.528 55.246 54.840 -0.204 0.000 0.816 122 L CB -0.085 41.882 42.059 -0.154 0.000 0.952 122 L HN 0.145 nan 8.230 nan 0.000 0.455 123 G N -0.117 108.424 108.800 -0.432 0.000 2.403 123 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 123 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 123 G C 1.746 176.000 174.900 -1.076 0.000 1.154 123 G CA 0.742 45.413 45.100 -0.714 0.000 0.784 123 G HN 0.400 nan 8.290 nan 0.000 0.538 124 A N 0.912 122.999 122.820 -1.221 0.000 1.968 124 A HA 0.420 4.741 4.320 0.002 0.000 0.217 124 A C 2.699 180.076 177.584 -0.345 0.000 1.169 124 A CA 1.898 53.342 52.037 -0.989 0.000 0.638 124 A CB -0.472 18.173 19.000 -0.591 0.000 0.812 124 A HN 0.623 nan 8.150 nan 0.000 0.446 125 A N -0.178 122.507 122.820 -0.224 0.000 1.897 125 A HA 0.297 4.619 4.320 0.002 0.000 0.215 125 A C 2.431 180.007 177.584 -0.014 0.000 1.181 125 A CA 1.599 53.618 52.037 -0.030 0.000 0.620 125 A CB -0.844 18.106 19.000 -0.082 0.000 0.821 125 A HN 0.945 nan 8.150 nan 0.000 0.443 126 A N -0.566 122.192 122.820 -0.105 0.000 1.969 126 A HA 0.097 4.418 4.320 0.002 0.000 0.218 126 A C 2.078 179.647 177.584 -0.025 0.000 1.169 126 A CA 1.379 53.386 52.037 -0.050 0.000 0.635 126 A CB -0.362 18.594 19.000 -0.074 0.000 0.810 126 A HN 0.459 nan 8.150 nan 0.000 0.445 127 L N -1.984 119.186 121.223 -0.088 0.000 2.286 127 L HA -0.020 4.322 4.340 0.002 0.000 0.203 127 L C 2.663 179.509 176.870 -0.040 0.000 1.068 127 L CA 0.701 55.516 54.840 -0.042 0.000 0.811 127 L CB -0.480 41.552 42.059 -0.045 0.000 0.989 127 L HN 0.382 nan 8.230 nan 0.000 0.467 128 Q N -1.001 118.739 119.800 -0.099 0.000 2.212 128 Q HA -0.053 4.288 4.340 0.002 0.000 0.199 128 Q C 1.122 176.877 176.000 -0.409 0.000 0.950 128 Q CA 1.246 56.904 55.803 -0.241 0.000 0.863 128 Q CB 0.339 28.895 28.738 -0.305 0.000 0.944 128 Q HN 0.494 nan 8.270 nan 0.000 0.465 129 Y N -1.599 118.706 120.300 0.008 0.000 2.453 129 Y HA 0.252 4.803 4.550 0.002 0.000 0.247 129 Y C 0.676 176.639 175.900 0.105 0.000 1.124 129 Y CA -0.198 57.927 58.100 0.042 0.000 1.243 129 Y CB 1.308 39.758 38.460 -0.016 0.000 1.213 129 Y HN -0.192 nan 8.280 nan 0.000 0.523 130 S N 1.462 117.275 115.700 0.189 0.000 3.748 130 S HA -0.210 4.261 4.470 0.002 0.000 0.329 130 S C -0.268 174.466 174.600 0.224 0.000 1.104 130 S CA 0.481 58.802 58.200 0.201 0.000 0.954 130 S CB -1.302 62.038 63.200 0.233 0.000 0.910 130 S HN 0.588 nan 8.310 nan 0.000 0.494 131 D N 0.599 121.054 120.400 0.091 0.000 2.417 131 D HA 0.120 4.761 4.640 0.002 0.000 0.250 131 D C 1.229 177.552 176.300 0.038 0.000 1.166 131 D CA -0.167 53.828 54.000 -0.009 0.000 0.881 131 D CB 0.419 41.177 40.800 -0.069 0.000 1.164 131 D HN 0.352 nan 8.370 nan 0.000 0.467 132 N N 1.931 120.669 118.700 0.064 0.000 2.250 132 N HA -0.097 4.644 4.740 0.002 0.000 0.181 132 N C 1.581 177.109 175.510 0.029 0.000 1.017 132 N CA 0.805 53.898 53.050 0.071 0.000 0.866 132 N CB -0.123 38.429 38.487 0.109 0.000 0.985 132 N HN 0.438 nan 8.380 nan 0.000 0.429 133 T N 1.179 115.736 114.554 0.005 0.000 2.699 133 T HA -0.129 4.223 4.350 0.002 0.000 0.268 133 T C 1.926 176.616 174.700 -0.015 0.000 1.036 133 T CA 1.501 63.597 62.100 -0.006 0.000 1.147 133 T CB -0.313 68.542 68.868 -0.021 0.000 0.862 133 T HN 0.327 nan 8.240 nan 0.000 0.446 134 A N 1.401 124.202 122.820 -0.031 0.000 1.902 134 A HA -0.076 4.245 4.320 0.002 0.000 0.217 134 A C 2.256 179.819 177.584 -0.034 0.000 1.181 134 A CA 1.997 54.004 52.037 -0.050 0.000 0.623 134 A CB -0.685 18.270 19.000 -0.075 0.000 0.818 134 A HN 0.460 nan 8.150 nan 0.000 0.443 135 M N 0.648 120.243 119.600 -0.009 0.000 2.108 135 M HA -0.139 4.342 4.480 0.002 0.000 0.261 135 M C 1.232 177.545 176.300 0.022 0.000 1.066 135 M CA 2.169 57.475 55.300 0.011 0.000 1.107 135 M CB -0.839 31.782 32.600 0.036 0.000 1.356 135 M HN 0.367 nan 8.290 nan 0.000 0.406 136 N N 0.115 118.828 118.700 0.021 0.000 2.216 136 N HA -0.092 4.649 4.740 0.002 0.000 0.183 136 N C 1.542 177.068 175.510 0.027 0.000 1.017 136 N CA 0.980 54.046 53.050 0.027 0.000 0.861 136 N CB -0.279 38.222 38.487 0.024 0.000 0.986 136 N HN 0.309 nan 8.380 nan 0.000 0.428 137 K N 0.859 121.266 120.400 0.012 0.000 2.057 137 K HA 0.031 4.353 4.320 0.002 0.000 0.207 137 K C 2.040 178.662 176.600 0.037 0.000 1.049 137 K CA 0.581 56.876 56.287 0.014 0.000 0.931 137 K CB -0.602 31.887 32.500 -0.018 0.000 0.714 137 K HN 0.250 nan 8.250 nan 0.000 0.440 138 L N 0.444 121.677 121.223 0.016 0.000 2.046 138 L HA -0.164 4.177 4.340 0.002 0.000 0.208 138 L C 2.459 179.397 176.870 0.114 0.000 1.077 138 L CA 1.069 55.931 54.840 0.037 0.000 0.747 138 L CB -0.469 41.587 42.059 -0.006 0.000 0.896 138 L HN 0.085 nan 8.230 nan 0.000 0.432 139 I N -0.021 120.595 120.570 0.077 0.000 2.113 139 I HA -0.298 3.873 4.170 0.002 0.000 0.238 139 I C 2.884 179.042 176.117 0.068 0.000 1.070 139 I CA 1.244 62.588 61.300 0.074 0.000 1.332 139 I CB -0.551 37.485 38.000 0.061 0.000 1.044 139 I HN 0.199 nan 8.210 nan 0.000 0.402 140 A N 0.553 123.411 122.820 0.064 0.000 1.903 140 A HA -0.368 3.954 4.320 0.002 0.000 0.219 140 A C 2.194 179.810 177.584 0.054 0.000 1.191 140 A CA 2.609 54.676 52.037 0.050 0.000 0.638 140 A CB -1.344 17.685 19.000 0.048 0.000 0.823 140 A HN 0.679 nan 8.150 nan 0.000 0.451 141 H N -0.239 118.831 119.070 0.001 0.000 2.352 141 H HA -0.083 4.474 4.556 0.002 0.000 0.299 141 H C 1.658 176.987 175.328 0.001 0.000 1.097 141 H CA 2.093 58.140 56.048 -0.001 0.000 1.311 141 H CB -0.348 29.410 29.762 -0.007 0.000 1.377 141 H HN 0.387 nan 8.280 nan 0.000 0.504 142 L N -1.305 119.825 121.223 -0.155 0.000 2.056 142 L HA 0.066 4.407 4.340 0.002 0.000 0.207 142 L C 2.159 178.948 176.870 -0.135 0.000 1.078 142 L CA 1.269 55.993 54.840 -0.193 0.000 0.749 142 L CB -0.093 41.960 42.059 -0.010 0.000 0.901 142 L HN 0.734 nan 8.230 nan 0.000 0.433 143 G N -1.849 106.914 108.800 -0.062 0.000 2.370 143 G HA2 0.209 4.171 3.960 0.002 0.000 0.174 143 G HA3 0.209 4.171 3.960 0.002 0.000 0.174 143 G C 0.366 175.266 174.900 -0.000 0.000 1.002 143 G CA -0.397 44.682 45.100 -0.035 0.000 0.730 143 G HN 0.779 nan 8.290 nan 0.000 0.497 144 G N -1.015 107.795 108.800 0.017 0.000 2.340 144 G HA2 0.434 4.395 3.960 0.002 0.000 0.527 144 G HA3 0.434 4.395 3.960 0.002 0.000 0.527 144 G C -1.888 173.043 174.900 0.051 0.000 1.381 144 G CA 0.187 45.306 45.100 0.031 0.000 1.001 144 G HN 0.191 nan 8.290 nan 0.000 0.626 145 P HA -0.009 nan 4.420 nan 0.000 0.219 145 P C 1.447 178.807 177.300 0.100 0.000 1.146 145 P CA 1.770 64.917 63.100 0.078 0.000 0.808 145 P CB 0.037 31.768 31.700 0.052 0.000 0.779 146 D N -0.847 119.599 120.400 0.076 0.000 2.312 146 D HA -0.139 4.502 4.640 0.002 0.000 0.211 146 D C 1.330 177.693 176.300 0.104 0.000 0.964 146 D CA 1.003 55.053 54.000 0.083 0.000 0.877 146 D CB -0.440 40.392 40.800 0.054 0.000 0.924 146 D HN 0.082 nan 8.370 nan 0.000 0.515 147 K N 0.631 121.089 120.400 0.096 0.000 2.116 147 K HA 0.053 4.374 4.320 0.002 0.000 0.203 147 K C 2.301 178.994 176.600 0.156 0.000 1.052 147 K CA 0.322 56.668 56.287 0.100 0.000 0.952 147 K CB -0.441 32.092 32.500 0.055 0.000 0.729 147 K HN 0.169 nan 8.250 nan 0.000 0.446 148 V N 1.556 121.577 119.914 0.179 0.000 2.667 148 V HA -0.145 3.977 4.120 0.002 0.000 0.252 148 V C 2.012 178.322 176.094 0.360 0.000 1.065 148 V CA 1.765 64.210 62.300 0.242 0.000 1.083 148 V CB -0.781 31.189 31.823 0.247 0.000 0.692 148 V HN 0.299 nan 8.190 nan 0.000 0.468 149 T N 0.558 115.334 114.554 0.371 0.000 2.851 149 T HA -0.009 4.342 4.350 0.002 0.000 0.262 149 T C 2.136 176.981 174.700 0.242 0.000 1.043 149 T CA 1.340 63.687 62.100 0.410 0.000 1.140 149 T CB -0.298 68.737 68.868 0.278 0.000 0.872 149 T HN 0.539 nan 8.240 nan 0.000 0.446 150 A N 1.176 124.108 122.820 0.186 0.000 1.972 150 A HA -0.030 4.291 4.320 0.002 0.000 0.219 150 A C 1.976 179.640 177.584 0.133 0.000 1.169 150 A CA 1.254 53.370 52.037 0.131 0.000 0.635 150 A CB -0.908 18.159 19.000 0.112 0.000 0.810 150 A HN 0.504 nan 8.150 nan 0.000 0.446 151 F N 1.082 121.048 119.950 0.026 0.000 2.113 151 F HA -0.002 4.527 4.527 0.002 0.000 0.297 151 F C 2.437 178.210 175.800 -0.046 0.000 1.103 151 F CA 1.111 59.105 58.000 -0.010 0.000 1.248 151 F CB -0.562 38.426 39.000 -0.019 0.000 0.999 151 F HN 0.231 nan 8.300 nan 0.000 0.475 152 A N 1.140 123.839 122.820 -0.203 0.000 1.940 152 A HA -0.190 4.131 4.320 0.002 0.000 0.219 152 A C 2.317 179.769 177.584 -0.221 0.000 1.176 152 A CA 1.560 53.387 52.037 -0.349 0.000 0.631 152 A CB -0.651 18.193 19.000 -0.259 0.000 0.814 152 A HN 0.378 nan 8.150 nan 0.000 0.446 153 R N 0.467 120.917 120.500 -0.083 0.000 2.096 153 R HA -0.096 4.245 4.340 0.002 0.000 0.235 153 R C 2.430 178.674 176.300 -0.094 0.000 1.127 153 R CA 1.659 57.732 56.100 -0.045 0.000 0.968 153 R CB -1.072 29.235 30.300 0.013 0.000 0.861 153 R HN 0.738 nan 8.270 nan 0.000 0.440 154 S N 0.557 116.172 115.700 -0.141 0.000 2.481 154 S HA 0.029 4.500 4.470 0.002 0.000 0.231 154 S C 1.959 176.444 174.600 -0.192 0.000 0.996 154 S CA 0.518 58.638 58.200 -0.132 0.000 0.942 154 S CB -0.246 62.898 63.200 -0.093 0.000 0.768 154 S HN 0.211 nan 8.310 nan 0.000 0.520 155 L N 0.777 121.818 121.223 -0.304 0.000 2.558 155 L HA 0.309 4.650 4.340 0.002 0.000 0.225 155 L C 1.815 178.592 176.870 -0.155 0.000 1.128 155 L CA 0.479 55.156 54.840 -0.271 0.000 0.868 155 L CB -0.650 41.167 42.059 -0.403 0.000 1.006 155 L HN 0.606 nan 8.230 nan 0.000 0.454 156 G N 0.087 108.816 108.800 -0.119 0.000 2.159 156 G HA2 -0.236 3.725 3.960 0.002 0.000 0.227 156 G HA3 -0.236 3.725 3.960 0.002 0.000 0.227 156 G C -0.079 174.792 174.900 -0.048 0.000 0.986 156 G CA -0.048 45.012 45.100 -0.067 0.000 0.651 156 G HN 0.331 nan 8.290 nan 0.000 0.523 157 D N 1.189 121.552 120.400 -0.062 0.000 2.347 157 D HA 0.398 5.039 4.640 0.002 0.000 0.235 157 D C 1.404 177.724 176.300 0.034 0.000 1.149 157 D CA -0.008 53.984 54.000 -0.012 0.000 0.850 157 D CB 0.606 41.386 40.800 -0.033 0.000 1.061 157 D HN 0.625 nan 8.370 nan 0.000 0.487 158 E N 1.115 121.344 120.200 0.047 0.000 2.481 158 E HA 0.064 4.415 4.350 0.002 0.000 0.198 158 E C 0.480 177.126 176.600 0.077 0.000 1.027 158 E CA -0.060 56.372 56.400 0.054 0.000 0.900 158 E CB 0.395 30.114 29.700 0.032 0.000 0.993 158 E HN 0.202 nan 8.360 nan 0.000 0.482 159 T N 0.465 115.083 114.554 0.106 0.000 3.021 159 T HA 0.082 4.433 4.350 0.002 0.000 0.245 159 T C 0.149 174.935 174.700 0.144 0.000 1.028 159 T CA -0.295 61.870 62.100 0.109 0.000 1.139 159 T CB -0.220 68.715 68.868 0.112 0.000 0.884 159 T HN 0.227 nan 8.240 nan 0.000 0.457 160 F N 4.753 124.732 119.950 0.049 0.000 2.629 160 F HA 0.177 4.705 4.527 0.001 0.000 0.369 160 F C 0.603 176.434 175.800 0.052 0.000 1.125 160 F CA -0.272 57.766 58.000 0.062 0.000 1.330 160 F CB 0.377 39.417 39.000 0.067 0.000 1.071 160 F HN 0.073 nan 8.300 nan 0.000 0.595 161 R N 6.164 126.263 120.500 -0.669 0.000 2.772 161 R HA 0.444 4.785 4.340 0.002 0.000 0.288 161 R C -2.395 173.567 176.300 -0.563 0.000 1.365 161 R CA -1.017 54.840 56.100 -0.406 0.000 1.023 161 R CB 0.352 30.560 30.300 -0.154 0.000 1.261 161 R HN 0.631 nan 8.270 nan 0.000 0.422 162 L N 3.196 124.151 121.223 -0.447 0.000 2.260 162 L HA 0.358 4.699 4.340 0.002 0.000 0.289 162 L C -0.296 176.538 176.870 -0.061 0.000 1.057 162 L CA 0.508 55.223 54.840 -0.207 0.000 0.811 162 L CB 1.277 43.364 42.059 0.047 0.000 1.184 162 L HN 0.716 nan 8.230 nan 0.000 0.429 163 D N 2.571 122.930 120.400 -0.067 0.000 2.394 163 D HA 0.187 4.828 4.640 0.002 0.000 0.226 163 D C 0.287 176.581 176.300 -0.010 0.000 0.990 163 D CA 0.558 54.539 54.000 -0.032 0.000 0.902 163 D CB 0.435 41.208 40.800 -0.045 0.000 1.038 163 D HN 0.433 nan 8.370 nan 0.000 0.499 164 R N -0.298 120.195 120.500 -0.011 0.000 2.939 164 R HA 0.587 4.928 4.340 0.002 0.000 0.254 164 R C 0.015 176.325 176.300 0.016 0.000 1.123 164 R CA -0.587 55.515 56.100 0.003 0.000 1.020 164 R CB 1.610 31.909 30.300 -0.003 0.000 1.206 164 R HN 0.045 nan 8.270 nan 0.000 0.491 165 T N -2.063 112.504 114.554 0.021 0.000 2.906 165 T HA 0.362 4.713 4.350 0.002 0.000 0.283 165 T C -0.066 174.652 174.700 0.030 0.000 1.098 165 T CA -0.858 61.260 62.100 0.030 0.000 0.960 165 T CB 0.574 69.460 68.868 0.030 0.000 1.776 165 T HN 0.214 nan 8.240 nan 0.000 0.594 166 E N 2.069 122.290 120.200 0.035 0.000 2.277 166 E HA 0.304 4.656 4.350 0.002 0.000 0.274 166 E C -1.861 174.760 176.600 0.035 0.000 1.022 166 E CA -2.541 53.882 56.400 0.039 0.000 0.853 166 E CB 1.434 31.164 29.700 0.050 0.000 1.086 166 E HN 0.459 nan 8.360 nan 0.000 0.397 167 P HA 0.019 nan 4.420 nan 0.000 0.262 167 P C 0.893 178.210 177.300 0.027 0.000 1.304 167 P CA 0.433 63.556 63.100 0.038 0.000 0.859 167 P CB 0.085 31.809 31.700 0.041 0.000 1.310 168 T N -1.643 112.924 114.554 0.022 0.000 3.035 168 T HA -0.090 4.262 4.350 0.002 0.000 0.268 168 T C 1.566 176.272 174.700 0.010 0.000 1.109 168 T CA 0.531 62.641 62.100 0.016 0.000 1.119 168 T CB -1.209 67.666 68.868 0.013 0.000 0.900 168 T HN 0.074 nan 8.240 nan 0.000 0.503 169 L N -0.710 120.519 121.223 0.009 0.000 2.675 169 L HA 0.408 4.749 4.340 0.002 0.000 0.238 169 L C 1.167 178.033 176.870 -0.007 0.000 1.155 169 L CA 0.729 55.566 54.840 -0.004 0.000 0.881 169 L CB -0.870 41.188 42.059 -0.001 0.000 1.008 169 L HN 0.065 nan 8.230 nan 0.000 0.443 170 N N -0.287 118.417 118.700 0.007 0.000 2.187 170 N HA 0.005 4.746 4.740 0.002 0.000 0.212 170 N C 1.423 176.950 175.510 0.029 0.000 1.152 170 N CA 0.904 53.960 53.050 0.010 0.000 0.872 170 N CB 0.321 38.817 38.487 0.016 0.000 1.025 170 N HN 0.616 nan 8.380 nan 0.000 0.514 171 T N -0.691 113.882 114.554 0.032 0.000 2.699 171 T HA -0.146 4.205 4.350 0.002 0.000 0.268 171 T C 1.349 176.114 174.700 0.108 0.000 1.036 171 T CA 1.326 63.471 62.100 0.074 0.000 1.147 171 T CB -0.310 68.590 68.868 0.054 0.000 0.862 171 T HN 0.240 nan 8.240 nan 0.000 0.446 172 A N 0.832 123.653 122.820 0.000 0.000 2.822 172 A HA -0.124 4.197 4.320 0.002 0.000 0.287 172 A C 0.408 177.812 177.584 -0.300 0.000 1.479 172 A CA 0.699 52.692 52.037 -0.074 0.000 0.779 172 A CB -2.775 16.230 19.000 0.008 0.000 1.022 172 A HN 0.773 nan 8.150 nan 0.000 0.532 173 I N 0.408 120.779 120.570 -0.332 0.000 2.683 173 I HA 0.125 4.297 4.170 0.002 0.000 0.286 173 I C -1.727 174.061 176.117 -0.548 0.000 1.175 173 I CA -1.482 59.443 61.300 -0.625 0.000 1.429 173 I CB 0.312 38.158 38.000 -0.256 0.000 1.371 173 I HN 0.117 nan 8.210 nan 0.000 0.569 174 P HA 0.012 nan 4.420 nan 0.000 0.265 174 P C 0.868 178.012 177.300 -0.260 0.000 1.193 174 P CA 0.787 63.648 63.100 -0.398 0.000 0.765 174 P CB 0.695 32.193 31.700 -0.336 0.000 0.823 175 G N 2.357 111.026 108.800 -0.218 0.000 2.299 175 G HA2 -0.246 3.715 3.960 0.002 0.000 0.237 175 G HA3 -0.246 3.715 3.960 0.002 0.000 0.237 175 G C 0.285 175.100 174.900 -0.141 0.000 1.027 175 G CA 0.049 45.053 45.100 -0.160 0.000 0.619 175 G HN 0.620 nan 8.290 nan 0.000 0.513 176 D N 2.267 122.575 120.400 -0.155 0.000 2.434 176 D HA 0.318 4.959 4.640 0.002 0.000 0.252 176 D C -0.395 175.834 176.300 -0.117 0.000 1.185 176 D CA -1.125 52.800 54.000 -0.124 0.000 0.886 176 D CB 1.395 42.117 40.800 -0.129 0.000 1.148 176 D HN 0.257 nan 8.370 nan 0.000 0.483 177 P HA 0.007 nan 4.420 nan 0.000 0.245 177 P C 0.065 177.310 177.300 -0.091 0.000 1.206 177 P CA 0.062 63.110 63.100 -0.087 0.000 0.781 177 P CB 0.421 32.081 31.700 -0.068 0.000 0.994 178 R N 1.694 122.141 120.500 -0.088 0.000 2.570 178 R HA 0.032 4.373 4.340 0.002 0.000 0.277 178 R C 0.401 176.632 176.300 -0.114 0.000 1.039 178 R CA 0.209 56.255 56.100 -0.091 0.000 1.065 178 R CB -0.445 29.813 30.300 -0.070 0.000 0.964 178 R HN 0.145 nan 8.270 nan 0.000 0.428 179 D N 0.319 120.628 120.400 -0.152 0.000 2.837 179 D HA -0.165 4.476 4.640 0.002 0.000 0.230 179 D C -0.144 176.040 176.300 -0.193 0.000 1.152 179 D CA 1.791 55.676 54.000 -0.192 0.000 0.736 179 D CB -0.780 39.949 40.800 -0.117 0.000 1.084 179 D HN 0.738 nan 8.370 nan 0.000 0.429 180 T N -3.589 110.856 114.554 -0.182 0.000 2.940 180 T HA 0.674 5.025 4.350 0.002 0.000 0.288 180 T C 0.041 174.688 174.700 -0.088 0.000 1.033 180 T CA -0.358 61.674 62.100 -0.112 0.000 1.033 180 T CB 3.450 72.273 68.868 -0.074 0.000 1.079 180 T HN 0.028 nan 8.240 nan 0.000 0.496 181 T N -0.012 114.574 114.554 0.054 0.000 2.654 181 T HA 0.747 5.098 4.350 0.002 0.000 0.289 181 T C -0.872 173.989 174.700 0.269 0.000 1.062 181 T CA -0.239 61.957 62.100 0.160 0.000 1.041 181 T CB 1.316 70.347 68.868 0.272 0.000 1.417 181 T HN 1.186 nan 8.240 nan 0.000 0.510 182 T N 0.083 114.800 114.554 0.271 0.000 2.918 182 T HA 0.582 4.933 4.350 0.002 0.000 0.286 182 T C -2.250 172.581 174.700 0.220 0.000 1.026 182 T CA -1.823 60.453 62.100 0.292 0.000 1.031 182 T CB 1.382 70.360 68.868 0.183 0.000 1.046 182 T HN 0.272 nan 8.240 nan 0.000 0.479 183 P HA -0.021 nan 4.420 nan 0.000 0.219 183 P C 1.390 178.619 177.300 -0.119 0.000 1.146 183 P CA 0.263 63.234 63.100 -0.216 0.000 0.808 183 P CB 0.070 31.621 31.700 -0.249 0.000 0.779 184 L N -0.901 120.314 121.223 -0.014 0.000 2.249 184 L HA 0.208 4.550 4.340 0.002 0.000 0.207 184 L C 2.148 179.024 176.870 0.010 0.000 1.090 184 L CA 1.322 56.157 54.840 -0.009 0.000 0.802 184 L CB -1.370 40.696 42.059 0.013 0.000 0.947 184 L HN -0.158 nan 8.230 nan 0.000 0.453 185 A N -0.779 122.070 122.820 0.049 0.000 1.969 185 A HA -0.183 4.138 4.320 0.002 0.000 0.218 185 A C 2.220 179.846 177.584 0.070 0.000 1.169 185 A CA 1.948 54.026 52.037 0.069 0.000 0.635 185 A CB -0.526 18.543 19.000 0.115 0.000 0.810 185 A HN 0.489 nan 8.150 nan 0.000 0.445 186 M N -0.559 119.085 119.600 0.073 0.000 2.334 186 M HA 0.249 4.730 4.480 0.002 0.000 0.266 186 M C 2.046 178.342 176.300 -0.007 0.000 1.082 186 M CA 1.187 56.530 55.300 0.072 0.000 1.141 186 M CB -0.408 32.261 32.600 0.116 0.000 1.380 186 M HN 0.340 nan 8.290 nan 0.000 0.440 187 A N -0.457 122.332 122.820 -0.053 0.000 1.872 187 A HA -0.168 4.153 4.320 0.002 0.000 0.214 187 A C 2.051 179.605 177.584 -0.049 0.000 1.187 187 A CA 1.565 53.559 52.037 -0.071 0.000 0.614 187 A CB -0.677 18.270 19.000 -0.089 0.000 0.826 187 A HN 0.617 nan 8.150 nan 0.000 0.442 188 Q N -0.900 118.880 119.800 -0.032 0.000 2.084 188 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 188 Q C 2.148 178.129 176.000 -0.031 0.000 0.978 188 Q CA 1.960 57.746 55.803 -0.029 0.000 0.844 188 Q CB -0.356 28.371 28.738 -0.018 0.000 0.898 188 Q HN 0.639 nan 8.270 nan 0.000 0.426 189 T N 1.204 115.743 114.554 -0.024 0.000 2.812 189 T HA -0.099 4.252 4.350 0.002 0.000 0.264 189 T C 1.699 176.384 174.700 -0.024 0.000 1.042 189 T CA 0.745 62.823 62.100 -0.036 0.000 1.140 189 T CB -0.170 68.674 68.868 -0.039 0.000 0.870 189 T HN 0.109 nan 8.240 nan 0.000 0.445 190 L N 1.772 122.987 121.223 -0.013 0.000 2.083 190 L HA 0.053 4.394 4.340 0.002 0.000 0.209 190 L C 2.324 179.180 176.870 -0.023 0.000 1.083 190 L CA 1.819 56.656 54.840 -0.005 0.000 0.752 190 L CB -0.575 41.477 42.059 -0.011 0.000 0.899 190 L HN 0.078 nan 8.230 nan 0.000 0.433 191 K N -0.710 119.663 120.400 -0.045 0.000 2.063 191 K HA -0.213 4.108 4.320 0.002 0.000 0.208 191 K C 1.713 178.296 176.600 -0.030 0.000 1.048 191 K CA 1.746 58.001 56.287 -0.054 0.000 0.928 191 K CB -0.127 32.336 32.500 -0.062 0.000 0.713 191 K HN 0.427 nan 8.250 nan 0.000 0.442 192 N N 0.832 119.517 118.700 -0.025 0.000 2.270 192 N HA -0.078 4.663 4.740 0.002 0.000 0.181 192 N C 1.847 177.357 175.510 -0.000 0.000 1.016 192 N CA 0.796 53.834 53.050 -0.019 0.000 0.870 192 N CB -0.083 38.383 38.487 -0.036 0.000 0.979 192 N HN 0.219 nan 8.380 nan 0.000 0.431 193 L N 0.296 121.527 121.223 0.012 0.000 2.156 193 L HA -0.046 4.295 4.340 0.002 0.000 0.208 193 L C 2.103 179.006 176.870 0.055 0.000 1.095 193 L CA 1.335 56.203 54.840 0.047 0.000 0.770 193 L CB -0.280 41.822 42.059 0.072 0.000 0.914 193 L HN 0.292 nan 8.230 nan 0.000 0.439 194 T N -4.654 109.929 114.554 0.048 0.000 2.985 194 T HA 0.234 4.585 4.350 0.002 0.000 0.254 194 T C 1.127 175.878 174.700 0.086 0.000 1.021 194 T CA -0.017 62.131 62.100 0.080 0.000 0.957 194 T CB 0.390 69.312 68.868 0.090 0.000 1.047 194 T HN 0.187 nan 8.240 nan 0.000 0.511 195 L N -0.128 121.120 121.223 0.041 0.000 3.520 195 L HA 0.531 4.872 4.340 0.002 0.000 0.323 195 L C 1.108 177.988 176.870 0.016 0.000 1.246 195 L CA -0.386 54.476 54.840 0.037 0.000 1.085 195 L CB 0.877 42.937 42.059 0.001 0.000 1.477 195 L HN 0.401 nan 8.230 nan 0.000 0.624 196 G N 0.401 109.208 108.800 0.011 0.000 3.211 196 G HA2 0.274 4.235 3.960 0.002 0.000 0.167 196 G HA3 0.274 4.235 3.960 0.002 0.000 0.167 196 G C 0.250 175.152 174.900 0.003 0.000 1.212 196 G CA -0.162 44.939 45.100 0.001 0.000 0.928 196 G HN 0.084 nan 8.290 nan 0.000 0.607 197 K N -0.473 119.924 120.400 -0.004 0.000 2.373 197 K HA 0.474 4.796 4.320 0.002 0.000 0.202 197 K C 1.629 178.227 176.600 -0.003 0.000 1.025 197 K CA 0.673 56.958 56.287 -0.003 0.000 1.115 197 K CB 1.069 33.564 32.500 -0.008 0.000 0.858 197 K HN 0.301 nan 8.250 nan 0.000 0.525 198 A N 1.705 124.523 122.820 -0.003 0.000 1.902 198 A HA 0.072 4.393 4.320 0.002 0.000 0.217 198 A C 1.011 178.622 177.584 0.044 0.000 1.181 198 A CA 0.779 52.815 52.037 -0.001 0.000 0.623 198 A CB -0.205 18.791 19.000 -0.007 0.000 0.818 198 A HN 0.305 nan 8.150 nan 0.000 0.443 199 L N -1.873 119.378 121.223 0.047 0.000 2.341 199 L HA 0.656 4.997 4.340 0.002 0.000 0.267 199 L C 0.437 177.322 176.870 0.025 0.000 1.009 199 L CA -0.963 53.909 54.840 0.053 0.000 0.819 199 L CB 1.838 43.933 42.059 0.059 0.000 1.323 199 L HN 0.202 nan 8.230 nan 0.000 0.425 200 A N 0.746 123.577 122.820 0.019 0.000 2.492 200 A HA 0.059 4.380 4.320 0.002 0.000 0.236 200 A C 1.111 178.691 177.584 -0.008 0.000 1.078 200 A CA 0.170 52.209 52.037 0.003 0.000 0.773 200 A CB 0.299 19.299 19.000 -0.000 0.000 1.023 200 A HN 0.893 nan 8.150 nan 0.000 0.504 201 E N 0.669 120.861 120.200 -0.013 0.000 2.049 201 E HA -0.170 4.182 4.350 0.002 0.000 0.198 201 E C 1.801 178.377 176.600 -0.039 0.000 1.007 201 E CA 2.725 59.113 56.400 -0.021 0.000 0.809 201 E CB -0.780 28.907 29.700 -0.021 0.000 0.749 201 E HN 0.729 nan 8.360 nan 0.000 0.450 202 T N 0.355 114.882 114.554 -0.045 0.000 2.699 202 T HA -0.206 4.145 4.350 0.002 0.000 0.268 202 T C 1.772 176.413 174.700 -0.098 0.000 1.036 202 T CA 1.814 63.873 62.100 -0.068 0.000 1.147 202 T CB -0.316 68.517 68.868 -0.058 0.000 0.862 202 T HN 0.208 nan 8.240 nan 0.000 0.446 203 Q N 0.052 119.805 119.800 -0.078 0.000 2.245 203 Q HA 0.166 4.507 4.340 0.002 0.000 0.201 203 Q C 2.319 178.262 176.000 -0.094 0.000 0.955 203 Q CA 0.722 56.465 55.803 -0.098 0.000 0.870 203 Q CB -0.158 28.554 28.738 -0.043 0.000 0.945 203 Q HN 0.365 nan 8.270 nan 0.000 0.461 204 R N -0.109 120.361 120.500 -0.051 0.000 2.075 204 R HA -0.024 4.317 4.340 0.002 0.000 0.232 204 R C 1.744 178.017 176.300 -0.046 0.000 1.126 204 R CA 1.297 57.384 56.100 -0.022 0.000 0.963 204 R CB -0.153 30.149 30.300 0.003 0.000 0.858 204 R HN 0.271 nan 8.270 nan 0.000 0.435 205 A N 0.073 122.845 122.820 -0.080 0.000 2.119 205 A HA -0.122 4.199 4.320 0.002 0.000 0.216 205 A C 1.902 179.376 177.584 -0.183 0.000 1.152 205 A CA 0.893 52.869 52.037 -0.102 0.000 0.708 205 A CB -0.134 18.807 19.000 -0.098 0.000 0.805 205 A HN 0.331 nan 8.150 nan 0.000 0.460 206 Q N -0.687 118.948 119.800 -0.275 0.000 2.163 206 Q HA 0.034 4.375 4.340 0.002 0.000 0.198 206 Q C 1.771 177.381 176.000 -0.649 0.000 0.954 206 Q CA 1.151 56.625 55.803 -0.549 0.000 0.851 206 Q CB -0.436 27.906 28.738 -0.661 0.000 0.928 206 Q HN 0.468 nan 8.270 nan 0.000 0.459 207 L N -0.522 120.516 121.223 -0.308 0.000 2.083 207 L HA -0.069 4.273 4.340 0.002 0.000 0.209 207 L C 1.950 178.868 176.870 0.080 0.000 1.083 207 L CA 1.426 56.255 54.840 -0.018 0.000 0.752 207 L CB -0.535 41.564 42.059 0.067 0.000 0.899 207 L HN 0.115 nan 8.230 nan 0.000 0.433 208 V N -1.092 118.839 119.914 0.029 0.000 2.379 208 V HA -0.240 3.881 4.120 0.002 0.000 0.245 208 V C 2.468 178.602 176.094 0.068 0.000 1.044 208 V CA 2.052 64.417 62.300 0.108 0.000 1.036 208 V CB -0.667 31.219 31.823 0.104 0.000 0.664 208 V HN 0.506 nan 8.190 nan 0.000 0.453 209 T N -1.135 113.395 114.554 -0.040 0.000 2.720 209 T HA -0.220 4.131 4.350 0.002 0.000 0.268 209 T C 1.569 176.343 174.700 0.123 0.000 1.037 209 T CA 1.703 63.784 62.100 -0.032 0.000 1.144 209 T CB -0.318 68.472 68.868 -0.130 0.000 0.864 209 T HN 0.516 nan 8.240 nan 0.000 0.444 210 W N 1.354 122.668 121.300 0.024 0.000 2.335 210 W HA 0.058 4.719 4.660 0.002 0.000 0.311 210 W C 2.134 178.671 176.519 0.030 0.000 1.213 210 W CA 0.264 57.624 57.345 0.026 0.000 1.274 210 W CB -1.356 28.122 29.460 0.030 0.000 1.148 210 W HN 0.287 nan 8.180 nan 0.000 0.498 211 L N 0.106 121.506 121.223 0.294 0.000 2.017 211 L HA -0.234 4.107 4.340 0.002 0.000 0.208 211 L C 2.455 179.422 176.870 0.163 0.000 1.073 211 L CA 1.506 56.468 54.840 0.203 0.000 0.745 211 L CB -0.906 41.278 42.059 0.208 0.000 0.894 211 L HN -0.088 nan 8.230 nan 0.000 0.432 212 K N -0.016 120.484 120.400 0.166 0.000 2.063 212 K HA -0.142 4.179 4.320 0.002 0.000 0.208 212 K C 1.822 178.472 176.600 0.083 0.000 1.048 212 K CA 1.346 57.709 56.287 0.128 0.000 0.928 212 K CB -0.482 32.056 32.500 0.064 0.000 0.713 212 K HN 0.400 nan 8.250 nan 0.000 0.442 213 G N 1.272 110.122 108.800 0.084 0.000 2.956 213 G HA2 -0.139 3.822 3.960 0.002 0.000 0.207 213 G HA3 -0.139 3.822 3.960 0.002 0.000 0.207 213 G C 0.230 175.116 174.900 -0.024 0.000 1.162 213 G CA -0.304 44.824 45.100 0.046 0.000 0.796 213 G HN 0.191 nan 8.290 nan 0.000 0.527 214 N N 0.643 119.337 118.700 -0.009 0.000 2.395 214 N HA 0.096 4.837 4.740 0.002 0.000 0.246 214 N C 1.439 176.884 175.510 -0.108 0.000 1.246 214 N CA 1.020 54.027 53.050 -0.070 0.000 0.879 214 N CB 0.924 39.409 38.487 -0.003 0.000 1.098 214 N HN 0.033 nan 8.380 nan 0.000 0.444 215 T N -2.512 111.927 114.554 -0.193 0.000 3.084 215 T HA 0.089 4.440 4.350 0.002 0.000 0.270 215 T C 0.988 175.653 174.700 -0.059 0.000 1.008 215 T CA 0.395 62.400 62.100 -0.158 0.000 0.900 215 T CB -0.458 68.222 68.868 -0.315 0.000 1.084 215 T HN 0.560 nan 8.240 nan 0.000 0.538 216 T N -2.774 111.760 114.554 -0.033 0.000 3.043 216 T HA 0.372 4.723 4.350 0.002 0.000 0.272 216 T C 1.736 176.448 174.700 0.019 0.000 0.990 216 T CA 0.447 62.553 62.100 0.010 0.000 0.897 216 T CB 0.078 68.964 68.868 0.029 0.000 1.111 216 T HN 0.287 nan 8.240 nan 0.000 0.529 217 G N 0.836 109.646 108.800 0.017 0.000 3.189 217 G HA2 0.245 4.206 3.960 0.002 0.000 0.225 217 G HA3 0.245 4.206 3.960 0.002 0.000 0.225 217 G C 1.266 176.181 174.900 0.025 0.000 1.159 217 G CA 0.338 45.455 45.100 0.027 0.000 0.763 217 G HN 0.461 nan 8.290 nan 0.000 0.549 218 S N 1.454 117.166 115.700 0.021 0.000 2.369 218 S HA -0.197 4.274 4.470 0.002 0.000 0.225 218 S C 2.634 177.243 174.600 0.014 0.000 1.043 218 S CA 1.557 59.769 58.200 0.019 0.000 1.074 218 S CB -0.284 62.927 63.200 0.018 0.000 0.962 218 S HN 0.543 nan 8.310 nan 0.000 0.433 219 A N 0.690 123.517 122.820 0.011 0.000 2.169 219 A HA 0.262 4.583 4.320 0.002 0.000 0.212 219 A C 1.816 179.399 177.584 -0.001 0.000 1.153 219 A CA 0.412 52.452 52.037 0.004 0.000 0.756 219 A CB -0.204 18.798 19.000 0.003 0.000 0.813 219 A HN 0.381 nan 8.150 nan 0.000 0.471 220 S N -0.314 115.390 115.700 0.007 0.000 2.282 220 S HA 0.221 4.692 4.470 0.002 0.000 0.184 220 S C 1.570 176.170 174.600 -0.001 0.000 1.310 220 S CA 0.236 58.439 58.200 0.005 0.000 1.682 220 S CB -0.479 62.733 63.200 0.020 0.000 0.641 220 S HN 0.359 nan 8.310 nan 0.000 0.404 221 I N 1.441 122.015 120.570 0.006 0.000 2.248 221 I HA -0.223 3.948 4.170 0.002 0.000 0.248 221 I C 2.674 178.798 176.117 0.011 0.000 1.107 221 I CA 1.318 62.620 61.300 0.002 0.000 1.373 221 I CB -0.372 37.631 38.000 0.005 0.000 1.055 221 I HN 0.337 nan 8.210 nan 0.000 0.418 222 R N 0.545 121.059 120.500 0.024 0.000 2.120 222 R HA -0.150 4.192 4.340 0.002 0.000 0.234 222 R C 2.454 178.760 176.300 0.009 0.000 1.123 222 R CA 1.421 57.542 56.100 0.034 0.000 0.975 222 R CB -0.376 29.950 30.300 0.043 0.000 0.866 222 R HN 0.393 nan 8.270 nan 0.000 0.446 223 A N 0.288 123.107 122.820 -0.002 0.000 1.902 223 A HA -0.070 4.252 4.320 0.002 0.000 0.217 223 A C 2.219 179.783 177.584 -0.033 0.000 1.181 223 A CA 1.661 53.689 52.037 -0.016 0.000 0.623 223 A CB -0.833 18.157 19.000 -0.016 0.000 0.818 223 A HN 0.462 nan 8.150 nan 0.000 0.443 224 G N -1.083 107.697 108.800 -0.034 0.000 2.848 224 G HA2 0.337 4.298 3.960 0.002 0.000 0.208 224 G HA3 0.337 4.298 3.960 0.002 0.000 0.208 224 G C 0.499 175.355 174.900 -0.073 0.000 1.152 224 G CA 0.053 45.126 45.100 -0.046 0.000 0.789 224 G HN 0.390 nan 8.290 nan 0.000 0.531 225 L N -0.212 120.959 121.223 -0.087 0.000 2.332 225 L HA 0.428 4.769 4.340 0.002 0.000 0.269 225 L C -2.343 174.374 176.870 -0.255 0.000 1.016 225 L CA -2.597 52.130 54.840 -0.188 0.000 0.809 225 L CB 1.813 43.837 42.059 -0.058 0.000 1.280 225 L HN -0.244 nan 8.230 nan 0.000 0.447 226 P HA 0.053 nan 4.420 nan 0.000 0.266 226 P C -0.280 176.899 177.300 -0.200 0.000 1.195 226 P CA -0.030 62.805 63.100 -0.440 0.000 0.768 226 P CB 0.464 31.658 31.700 -0.842 0.000 0.838 227 K N 1.187 121.530 120.400 -0.095 0.000 2.280 227 K HA -0.110 4.211 4.320 0.002 0.000 0.202 227 K C 1.824 178.458 176.600 0.056 0.000 1.047 227 K CA 1.722 58.005 56.287 -0.007 0.000 0.942 227 K CB -0.283 32.214 32.500 -0.006 0.000 0.739 227 K HN 0.529 nan 8.250 nan 0.000 0.457 228 S N -0.194 115.548 115.700 0.072 0.000 2.436 228 S HA -0.065 4.406 4.470 0.002 0.000 0.228 228 S C 0.500 175.297 174.600 0.327 0.000 1.014 228 S CA -0.276 58.026 58.200 0.170 0.000 0.950 228 S CB -0.241 63.065 63.200 0.178 0.000 0.784 228 S HN 0.176 nan 8.310 nan 0.000 0.504 229 W N 2.046 123.382 121.300 0.060 0.000 2.137 229 W HA 0.479 5.138 4.660 -0.000 0.000 0.344 229 W C 0.041 176.622 176.519 0.103 0.000 1.286 229 W CA -1.561 55.834 57.345 0.084 0.000 1.240 229 W CB 0.123 29.622 29.460 0.064 0.000 1.141 229 W HN -0.096 nan 8.180 nan 0.000 0.579 230 V N 3.069 123.187 119.914 0.341 0.000 2.532 230 V HA 0.621 4.742 4.120 0.002 0.000 0.295 230 V C -0.263 176.085 176.094 0.424 0.000 1.041 230 V CA -1.013 61.464 62.300 0.296 0.000 0.926 230 V CB 1.472 33.408 31.823 0.189 0.000 0.992 230 V HN 0.227 nan 8.190 nan 0.000 0.457 231 V N 2.532 122.657 119.914 0.352 0.000 2.711 231 V HA 0.732 4.853 4.120 0.002 0.000 0.304 231 V C 0.147 176.419 176.094 0.297 0.000 1.097 231 V CA -0.411 62.082 62.300 0.321 0.000 0.906 231 V CB 2.051 33.989 31.823 0.192 0.000 1.015 231 V HN 1.000 nan 8.190 nan 0.000 0.427 232 G N 3.276 112.291 108.800 0.359 0.000 2.574 232 G HA2 0.743 4.704 3.960 0.002 0.000 0.306 232 G HA3 0.743 4.704 3.960 0.002 0.000 0.306 232 G C -1.230 173.766 174.900 0.161 0.000 1.334 232 G CA -0.264 44.993 45.100 0.261 0.000 0.954 232 G HN 0.756 nan 8.290 nan 0.000 0.500 233 D N 0.587 121.056 120.400 0.116 0.000 2.610 233 D HA 0.634 5.276 4.640 0.002 0.000 0.271 233 D C -1.202 175.146 176.300 0.080 0.000 1.174 233 D CA -0.974 53.076 54.000 0.083 0.000 0.949 233 D CB 2.699 43.537 40.800 0.064 0.000 1.430 233 D HN 0.254 nan 8.370 nan 0.000 0.467 234 K N 0.575 121.023 120.400 0.080 0.000 2.601 234 K HA 0.337 4.658 4.320 0.002 0.000 0.249 234 K C -0.610 176.043 176.600 0.088 0.000 0.966 234 K CA -0.359 55.977 56.287 0.081 0.000 0.827 234 K CB 1.422 33.980 32.500 0.095 0.000 1.178 234 K HN 0.598 nan 8.250 nan 0.000 0.437 235 T N -0.091 114.507 114.554 0.074 0.000 2.754 235 T HA 0.741 5.092 4.350 0.002 0.000 0.286 235 T C 0.375 175.121 174.700 0.078 0.000 0.997 235 T CA -0.365 61.781 62.100 0.076 0.000 0.982 235 T CB 1.290 70.191 68.868 0.056 0.000 1.027 235 T HN 0.654 nan 8.240 nan 0.000 0.529 236 G N 0.425 109.267 108.800 0.069 0.000 2.505 236 G HA2 0.512 4.473 3.960 0.002 0.000 0.292 236 G HA3 0.512 4.473 3.960 0.002 0.000 0.292 236 G C -0.761 174.158 174.900 0.032 0.000 1.332 236 G CA -0.499 44.628 45.100 0.044 0.000 1.286 236 G HN 1.067 nan 8.290 nan 0.000 0.606 237 S N 0.724 116.437 115.700 0.021 0.000 2.638 237 S HA 0.992 5.463 4.470 0.002 0.000 0.302 237 S C 0.150 174.757 174.600 0.012 0.000 1.096 237 S CA -0.335 57.880 58.200 0.024 0.000 0.953 237 S CB 2.655 65.866 63.200 0.019 0.000 1.107 237 S HN 1.934 nan 8.310 nan 0.000 0.503 241 Y N 0.746 121.025 120.300 -0.034 0.000 3.305 241 Y HA -0.127 4.424 4.550 0.002 0.000 0.212 241 Y C 1.362 177.229 175.900 -0.056 0.000 1.248 241 Y CA 1.208 59.278 58.100 -0.049 0.000 1.359 241 Y CB -1.753 36.668 38.460 -0.066 0.000 1.407 241 Y HN 0.774 nan 8.280 nan 0.000 0.572 242 G N -0.207 108.621 108.800 0.047 0.000 2.309 242 G HA2 -0.362 3.599 3.960 0.002 0.000 0.286 242 G HA3 -0.362 3.599 3.960 0.002 0.000 0.286 242 G C 0.281 175.226 174.900 0.075 0.000 1.002 242 G CA 0.601 45.736 45.100 0.058 0.000 0.786 242 G HN 0.585 nan 8.290 nan 0.000 0.511 243 T N 1.423 116.017 114.554 0.066 0.000 2.867 243 T HA 0.441 4.792 4.350 0.002 0.000 0.297 243 T C 0.488 175.250 174.700 0.104 0.000 0.989 243 T CA 1.083 63.220 62.100 0.061 0.000 1.159 243 T CB 0.815 69.707 68.868 0.041 0.000 0.928 243 T HN 0.387 nan 8.240 nan 0.000 0.538 244 T N 4.938 119.598 114.554 0.178 0.000 2.965 244 T HA 0.457 4.809 4.350 0.002 0.000 0.306 244 T C -0.462 174.355 174.700 0.194 0.000 0.991 244 T CA -1.040 61.174 62.100 0.189 0.000 1.001 244 T CB 0.853 69.874 68.868 0.256 0.000 0.984 244 T HN 0.411 nan 8.240 nan 0.000 0.446 245 N N 1.931 120.713 118.700 0.136 0.000 2.312 245 N HA 0.759 5.500 4.740 0.002 0.000 0.296 245 N C -1.513 174.101 175.510 0.173 0.000 1.193 245 N CA -0.673 52.494 53.050 0.195 0.000 0.773 245 N CB 2.297 40.839 38.487 0.091 0.000 1.435 245 N HN 0.651 nan 8.380 nan 0.000 0.484 246 D N 0.322 120.845 120.400 0.205 0.000 2.871 246 D HA 0.366 5.008 4.640 0.002 0.000 0.209 246 D C -1.293 175.065 176.300 0.097 0.000 1.292 246 D CA -0.480 53.597 54.000 0.128 0.000 0.869 246 D CB 1.051 41.894 40.800 0.072 0.000 1.663 246 D HN 0.481 nan 8.370 nan 0.000 0.557 247 I N 0.404 121.029 120.570 0.092 0.000 2.418 247 I HA 0.966 5.137 4.170 0.002 0.000 0.287 247 I C -1.045 175.083 176.117 0.018 0.000 1.008 247 I CA -0.821 60.499 61.300 0.033 0.000 1.104 247 I CB 1.828 39.870 38.000 0.070 0.000 1.264 247 I HN 0.396 nan 8.210 nan 0.000 0.438 248 A N 5.528 128.331 122.820 -0.029 0.000 2.449 248 A HA 0.788 5.110 4.320 0.002 0.000 0.302 248 A C -1.111 176.395 177.584 -0.131 0.000 1.048 248 A CA -0.630 51.384 52.037 -0.039 0.000 0.708 248 A CB 2.065 21.056 19.000 -0.014 0.000 1.274 248 A HN 0.557 nan 8.150 nan 0.000 0.410 249 V N 2.890 122.686 119.914 -0.196 0.000 2.394 249 V HA 0.436 4.557 4.120 0.002 0.000 0.282 249 V C -0.286 175.396 176.094 -0.687 0.000 1.031 249 V CA -0.094 61.916 62.300 -0.483 0.000 0.881 249 V CB 1.086 32.552 31.823 -0.595 0.000 0.982 249 V HN 0.694 nan 8.190 nan 0.000 0.451 250 I N 4.039 124.190 120.570 -0.697 0.000 2.441 250 I HA 0.416 4.588 4.170 0.002 0.000 0.295 250 I C -0.723 174.979 176.117 -0.692 0.000 0.994 250 I CA -0.318 60.697 61.300 -0.476 0.000 1.144 250 I CB 1.868 39.711 38.000 -0.262 0.000 1.314 250 I HN 0.534 nan 8.210 nan 0.000 0.445 251 W N 6.954 128.120 121.300 -0.225 0.000 2.443 251 W HA 0.335 4.997 4.660 0.003 0.000 0.303 251 W C -2.601 173.612 176.519 -0.510 0.000 0.991 251 W CA -1.728 55.446 57.345 -0.286 0.000 1.522 251 W CB 1.113 30.480 29.460 -0.154 0.000 1.315 251 W HN 0.174 nan 8.180 nan 0.000 0.419 255 N N 0.418 119.116 118.700 -0.004 0.000 2.286 255 N HA 0.113 4.854 4.740 0.002 0.000 0.245 255 N C -0.427 174.764 175.510 -0.532 0.000 1.363 255 N CA 0.051 52.969 53.050 -0.219 0.000 0.822 255 N CB 1.264 39.601 38.487 -0.250 0.000 1.345 255 N HN 0.108 nan 8.380 nan 0.000 0.494 256 H N -0.198 118.838 119.070 -0.056 0.000 2.977 256 H HA 0.517 5.074 4.556 0.002 0.000 0.350 256 H C -0.373 174.905 175.328 -0.084 0.000 1.238 256 H CA -0.714 55.305 56.048 -0.048 0.000 1.124 256 H CB 1.853 31.599 29.762 -0.025 0.000 1.866 256 H HN 0.031 nan 8.280 nan 0.000 0.550 257 A N 1.516 124.378 122.820 0.071 0.000 2.366 257 A HA 0.346 4.667 4.320 0.002 0.000 0.250 257 A C -2.297 175.220 177.584 -0.110 0.000 1.099 257 A CA -1.071 50.963 52.037 -0.004 0.000 0.794 257 A CB -0.570 18.433 19.000 0.004 0.000 1.056 257 A HN 0.318 nan 8.150 nan 0.000 0.499 258 P HA 0.377 nan 4.420 nan 0.000 0.272 258 P C -1.037 176.045 177.300 -0.364 0.000 1.223 258 P CA 0.147 63.018 63.100 -0.381 0.000 0.784 258 P CB 0.416 31.838 31.700 -0.463 0.000 0.923 259 L N 1.309 122.253 121.223 -0.464 0.000 2.346 259 L HA 0.547 4.888 4.340 0.002 0.000 0.274 259 L C -0.512 176.145 176.870 -0.355 0.000 1.007 259 L CA -1.116 53.487 54.840 -0.395 0.000 0.818 259 L CB 2.005 43.769 42.059 -0.492 0.000 1.284 259 L HN 0.014 nan 8.230 nan 0.000 0.424 260 V N 3.859 123.619 119.914 -0.258 0.000 2.384 260 V HA 0.437 4.558 4.120 0.002 0.000 0.287 260 V C -0.566 175.427 176.094 -0.169 0.000 1.020 260 V CA -0.457 61.715 62.300 -0.214 0.000 0.850 260 V CB 1.880 33.603 31.823 -0.167 0.000 0.987 260 V HN 0.421 nan 8.190 nan 0.000 0.436 261 L N 6.731 127.860 121.223 -0.158 0.000 2.376 261 L HA 0.733 5.074 4.340 0.002 0.000 0.275 261 L C -0.743 176.043 176.870 -0.139 0.000 0.987 261 L CA -0.122 54.638 54.840 -0.133 0.000 0.828 261 L CB 2.010 44.002 42.059 -0.112 0.000 1.249 261 L HN 0.411 nan 8.230 nan 0.000 0.409 262 V N 3.512 123.315 119.914 -0.185 0.000 2.376 262 V HA 0.517 4.638 4.120 0.002 0.000 0.287 262 V C -0.150 175.743 176.094 -0.335 0.000 1.015 262 V CA -0.349 61.770 62.300 -0.302 0.000 0.834 262 V CB 1.777 33.326 31.823 -0.457 0.000 1.001 262 V HN 0.842 nan 8.190 nan 0.000 0.428 263 T N 2.179 116.595 114.554 -0.229 0.000 2.821 263 T HA 0.632 4.983 4.350 0.002 0.000 0.307 263 T C -0.947 173.764 174.700 0.019 0.000 1.034 263 T CA -0.556 61.465 62.100 -0.131 0.000 0.953 263 T CB 0.414 69.254 68.868 -0.047 0.000 0.968 263 T HN 0.272 nan 8.240 nan 0.000 0.462 264 Y N 2.816 122.971 120.300 -0.242 0.000 2.360 264 Y HA 0.745 5.297 4.550 0.003 0.000 0.337 264 Y C -0.524 175.265 175.900 -0.185 0.000 1.039 264 Y CA -2.460 55.436 58.100 -0.339 0.000 1.109 264 Y CB 1.532 39.485 38.460 -0.845 0.000 1.201 264 Y HN 0.781 nan 8.280 nan 0.000 0.458 265 F N 1.350 121.349 119.950 0.081 0.000 2.601 265 F HA 0.673 5.201 4.527 0.002 0.000 0.309 265 F C -0.762 175.179 175.800 0.236 0.000 1.089 265 F CA -0.463 57.639 58.000 0.171 0.000 0.940 265 F CB 2.274 41.334 39.000 0.100 0.000 1.273 265 F HN 0.407 nan 8.300 nan 0.000 0.450 266 T N 3.686 117.889 114.554 -0.586 0.000 2.821 266 T HA 0.528 4.879 4.350 0.002 0.000 0.306 266 T C -1.694 172.610 174.700 -0.661 0.000 1.313 266 T CA -0.396 61.441 62.100 -0.439 0.000 1.012 266 T CB 1.771 70.584 68.868 -0.092 0.000 1.298 266 T HN 0.759 nan 8.240 nan 0.000 0.502 267 Q N 1.317 120.931 119.800 -0.310 0.000 2.484 267 Q HA 0.428 4.770 4.340 0.002 0.000 0.285 267 Q C -1.960 174.050 176.000 0.016 0.000 1.097 267 Q CA -2.202 53.497 55.803 -0.174 0.000 0.802 267 Q CB 2.443 31.126 28.738 -0.091 0.000 1.444 267 Q HN 0.332 nan 8.270 nan 0.000 0.429 268 P HA -0.049 nan 4.420 nan 0.000 0.235 268 P C -0.231 177.175 177.300 0.177 0.000 1.177 268 P CA 0.800 63.962 63.100 0.103 0.000 0.785 268 P CB 0.417 32.145 31.700 0.047 0.000 0.885 269 E N 0.174 120.421 120.200 0.078 0.000 2.174 269 E HA 0.102 4.453 4.350 0.002 0.000 0.282 269 E C 1.173 177.621 176.600 -0.254 0.000 0.992 269 E CA -0.470 55.905 56.400 -0.042 0.000 0.803 269 E CB 0.671 30.348 29.700 -0.038 0.000 1.090 269 E HN -0.123 nan 8.360 nan 0.000 0.396 270 Q N 3.668 123.089 119.800 -0.633 0.000 2.112 270 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 270 Q C 0.503 176.209 176.000 -0.491 0.000 0.987 270 Q CA 1.591 56.703 55.803 -1.152 0.000 0.858 270 Q CB 0.162 28.298 28.738 -1.002 0.000 0.905 270 Q HN 0.426 nan 8.270 nan 0.000 0.420 271 K N -0.029 120.205 120.400 -0.276 0.000 2.577 271 K HA 0.281 4.602 4.320 0.002 0.000 0.210 271 K C -0.731 175.816 176.600 -0.089 0.000 1.048 271 K CA -0.198 55.998 56.287 -0.151 0.000 1.188 271 K CB 0.686 33.119 32.500 -0.111 0.000 0.910 271 K HN 0.187 nan 8.250 nan 0.000 0.483 272 A N 2.230 125.001 122.820 -0.082 0.000 2.425 272 A HA 0.056 4.378 4.320 0.002 0.000 0.249 272 A C 0.076 177.665 177.584 0.008 0.000 1.084 272 A CA -0.450 51.576 52.037 -0.018 0.000 0.781 272 A CB 0.034 19.038 19.000 0.006 0.000 1.019 272 A HN 0.505 nan 8.150 nan 0.000 0.490 273 E N 2.511 122.728 120.200 0.028 0.000 2.437 273 E HA 0.048 4.399 4.350 0.002 0.000 0.263 273 E C -0.482 176.162 176.600 0.073 0.000 1.030 273 E CA -0.154 56.268 56.400 0.037 0.000 0.934 273 E CB 0.128 29.850 29.700 0.036 0.000 0.943 273 E HN 0.646 nan 8.360 nan 0.000 0.444 274 N N 1.326 120.064 118.700 0.064 0.000 2.508 274 N HA 0.128 4.869 4.740 0.002 0.000 0.264 274 N C -0.642 174.927 175.510 0.099 0.000 1.216 274 N CA -0.318 52.789 53.050 0.096 0.000 0.943 274 N CB 0.663 39.187 38.487 0.061 0.000 1.113 274 N HN 0.317 nan 8.380 nan 0.000 0.447 275 R N 2.002 122.585 120.500 0.138 0.000 2.564 275 R HA 0.236 4.577 4.340 0.002 0.000 0.282 275 R C -0.221 176.078 176.300 -0.002 0.000 1.573 275 R CA -0.435 55.698 56.100 0.056 0.000 1.588 275 R CB 0.038 30.358 30.300 0.033 0.000 1.154 275 R HN 0.590 nan 8.270 nan 0.000 0.606 276 N N 1.386 120.089 118.700 0.004 0.000 2.270 276 N HA -0.148 4.593 4.740 0.002 0.000 0.181 276 N C 1.054 176.537 175.510 -0.044 0.000 1.016 276 N CA 1.282 54.328 53.050 -0.007 0.000 0.870 276 N CB 0.253 38.743 38.487 0.005 0.000 0.979 276 N HN 0.508 nan 8.380 nan 0.000 0.431 277 D N 0.786 121.154 120.400 -0.053 0.000 2.263 277 D HA -0.136 4.505 4.640 0.002 0.000 0.208 277 D C 1.629 177.861 176.300 -0.113 0.000 0.971 277 D CA 0.473 54.432 54.000 -0.068 0.000 0.867 277 D CB -0.211 40.555 40.800 -0.057 0.000 0.929 277 D HN 0.168 nan 8.370 nan 0.000 0.492 278 I N 0.606 121.070 120.570 -0.177 0.000 2.500 278 I HA -0.086 4.086 4.170 0.002 0.000 0.252 278 I C 2.467 178.453 176.117 -0.218 0.000 1.142 278 I CA 0.423 61.555 61.300 -0.281 0.000 1.451 278 I CB -0.426 37.216 38.000 -0.595 0.000 1.093 278 I HN 0.081 nan 8.210 nan 0.000 0.430 279 L N 0.347 121.483 121.223 -0.144 0.000 2.131 279 L HA -0.051 4.290 4.340 0.002 0.000 0.206 279 L C 2.788 179.618 176.870 -0.066 0.000 1.087 279 L CA 1.018 55.809 54.840 -0.082 0.000 0.767 279 L CB -0.783 41.261 42.059 -0.026 0.000 0.917 279 L HN 0.111 nan 8.230 nan 0.000 0.441 280 A N 0.508 123.291 122.820 -0.062 0.000 1.902 280 A HA -0.116 4.206 4.320 0.002 0.000 0.217 280 A C 2.567 180.114 177.584 -0.061 0.000 1.181 280 A CA 1.683 53.690 52.037 -0.050 0.000 0.623 280 A CB -0.563 18.411 19.000 -0.043 0.000 0.818 280 A HN 0.375 nan 8.150 nan 0.000 0.443 281 A N -0.069 122.701 122.820 -0.083 0.000 1.858 281 A HA 0.176 4.497 4.320 0.002 0.000 0.216 281 A C 2.530 180.060 177.584 -0.090 0.000 1.190 281 A CA 2.117 54.101 52.037 -0.090 0.000 0.617 281 A CB -1.099 17.834 19.000 -0.112 0.000 0.827 281 A HN 1.053 nan 8.150 nan 0.000 0.443 282 A N -0.190 122.566 122.820 -0.106 0.000 1.902 282 A HA 0.167 4.489 4.320 0.002 0.000 0.217 282 A C 2.504 180.050 177.584 -0.063 0.000 1.181 282 A CA 2.111 54.086 52.037 -0.103 0.000 0.623 282 A CB -1.028 17.899 19.000 -0.122 0.000 0.818 282 A HN 1.057 nan 8.150 nan 0.000 0.443 283 A N 0.089 122.879 122.820 -0.050 0.000 1.883 283 A HA -0.209 4.112 4.320 0.002 0.000 0.217 283 A C 2.124 179.707 177.584 -0.001 0.000 1.186 283 A CA 2.202 54.224 52.037 -0.025 0.000 0.624 283 A CB -0.535 18.451 19.000 -0.023 0.000 0.822 283 A HN 0.585 nan 8.150 nan 0.000 0.444 284 K N -0.238 120.154 120.400 -0.013 0.000 2.063 284 K HA -0.129 4.192 4.320 0.002 0.000 0.208 284 K C 1.780 178.412 176.600 0.052 0.000 1.048 284 K CA 1.861 58.157 56.287 0.015 0.000 0.928 284 K CB -0.367 32.126 32.500 -0.012 0.000 0.713 284 K HN 0.502 nan 8.250 nan 0.000 0.442 285 I N 0.985 121.552 120.570 -0.006 0.000 2.286 285 I HA -0.236 3.935 4.170 0.002 0.000 0.248 285 I C 2.221 178.369 176.117 0.053 0.000 1.115 285 I CA 1.239 62.528 61.300 -0.019 0.000 1.392 285 I CB -0.153 37.806 38.000 -0.069 0.000 1.065 285 I HN 0.189 nan 8.210 nan 0.000 0.418 286 V N -2.255 117.697 119.914 0.063 0.000 2.725 286 V HA -0.052 4.069 4.120 0.002 0.000 0.247 286 V C 2.113 178.348 176.094 0.236 0.000 1.058 286 V CA 1.541 63.907 62.300 0.110 0.000 1.080 286 V CB -1.113 30.747 31.823 0.061 0.000 0.713 286 V HN 0.504 nan 8.190 nan 0.000 0.465 287 T N -2.856 111.836 114.554 0.230 0.000 3.144 287 T HA 0.142 4.493 4.350 0.002 0.000 0.249 287 T C 0.759 175.701 174.700 0.404 0.000 1.089 287 T CA 0.221 62.558 62.100 0.396 0.000 0.989 287 T CB -1.055 67.928 68.868 0.191 0.000 0.992 287 T HN 0.613 nan 8.240 nan 0.000 0.540 288 H N 0.966 120.125 119.070 0.148 0.000 3.330 288 H HA 0.473 5.028 4.556 -0.000 0.000 0.260 288 H C 1.267 176.605 175.328 0.016 0.000 1.439 288 H CA 0.988 57.069 56.048 0.055 0.000 1.540 288 H CB -0.723 29.042 29.762 0.005 0.000 1.698 288 H HN 0.484 nan 8.280 nan 0.000 0.516 289 G N 2.950 111.680 108.800 -0.118 0.000 3.859 289 G HA2 -0.122 3.839 3.960 0.002 0.000 0.220 289 G HA3 -0.122 3.839 3.960 0.002 0.000 0.220 289 G C -0.439 174.190 174.900 -0.451 0.000 0.892 289 G CA -0.397 44.529 45.100 -0.289 0.000 0.858 289 G HN 0.362 nan 8.290 nan 0.000 0.625 290 F N 0.000 119.923 119.950 -0.045 0.000 2.286 290 F HA 0.000 4.531 4.527 0.007 0.000 0.279 290 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 290 F CB 0.000 39.081 39.000 0.135 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574