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 1gzu_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTEVVLLACG SFNPITNXHL RLFELAKDYX NGTGRYTVVK GIISPVGDAY DATA SEQUENCE KKKGLIPAYH RVIXAELATK NSKWVEVDTW ESLQKEWKET LKVLRHHQEK DATA SEQUENCE LEAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAVPKVKLLC DATA SEQUENCE GADLLESFAV PNLWKSEDIT QIVANYGLIC VTRAGNDAQK FIYESDVLWK DATA SEQUENCE HRSNIHVVNE WIANDISSTK IRRALRRGQS IRYLVPDLVQ EYIEKHNLYS DATA SEQUENCE SESEDRNAGV ILAPLQ 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.569 176.600 -0.052 0.000 0.988 6 K CA 0.000 56.248 56.287 -0.066 0.000 0.838 6 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 7 T N 2.402 116.959 114.554 0.005 0.000 2.058 7 T HA -0.094 4.256 4.350 -0.001 0.000 0.581 7 T C -1.121 173.658 174.700 0.131 0.000 0.892 7 T CA 0.768 62.912 62.100 0.073 0.000 3.090 7 T CB -0.677 68.251 68.868 0.099 0.000 1.855 7 T HN 0.304 nan 8.240 nan 0.000 0.478 8 E N 1.264 121.519 120.200 0.091 0.000 2.383 8 E HA 0.508 4.858 4.350 -0.001 0.000 0.264 8 E C 0.275 176.937 176.600 0.104 0.000 1.050 8 E CA -0.708 55.743 56.400 0.086 0.000 0.896 8 E CB 1.339 31.073 29.700 0.057 0.000 0.982 8 E HN 0.329 nan 8.360 nan 0.000 0.424 9 V N 2.442 122.409 119.914 0.088 0.000 3.040 9 V HA 0.347 4.466 4.120 -0.001 0.000 0.312 9 V C -0.685 175.461 176.094 0.087 0.000 1.115 9 V CA -0.814 61.530 62.300 0.074 0.000 0.998 9 V CB 2.475 34.305 31.823 0.012 0.000 1.042 9 V HN 0.377 nan 8.190 nan 0.000 0.433 10 V N 4.429 124.401 119.914 0.097 0.000 2.531 10 V HA 0.482 4.602 4.120 -0.001 0.000 0.301 10 V C -0.548 175.620 176.094 0.123 0.000 1.034 10 V CA -0.516 61.864 62.300 0.133 0.000 0.865 10 V CB 1.784 33.675 31.823 0.113 0.000 0.995 10 V HN 0.629 nan 8.190 nan 0.000 0.424 11 L N 6.020 127.362 121.223 0.198 0.000 2.265 11 L HA 0.555 4.895 4.340 -0.001 0.000 0.288 11 L C -0.352 176.603 176.870 0.142 0.000 1.058 11 L CA -0.149 54.775 54.840 0.140 0.000 0.809 11 L CB 1.038 43.186 42.059 0.148 0.000 1.179 11 L HN 0.454 nan 8.230 nan 0.000 0.429 12 L N 3.713 124.954 121.223 0.030 0.000 2.296 12 L HA 0.750 5.090 4.340 -0.001 0.000 0.286 12 L C -0.157 176.729 176.870 0.027 0.000 1.023 12 L CA -0.302 54.537 54.840 -0.001 0.000 0.812 12 L CB 1.415 43.393 42.059 -0.135 0.000 1.223 12 L HN 0.754 nan 8.230 nan 0.000 0.421 13 A N 5.039 127.945 122.820 0.143 0.000 2.293 13 A HA 0.528 4.848 4.320 -0.001 0.000 0.312 13 A C -0.573 177.158 177.584 0.246 0.000 1.309 13 A CA -0.501 51.638 52.037 0.171 0.000 0.839 13 A CB 0.347 19.520 19.000 0.288 0.000 1.155 13 A HN 0.764 nan 8.150 nan 0.000 0.501 14 C N 1.657 121.039 119.300 0.138 0.000 2.463 14 C HA 0.910 5.369 4.460 -0.001 0.000 0.380 14 C C 0.997 176.010 174.990 0.038 0.000 1.264 14 C CA 0.389 59.487 59.018 0.134 0.000 2.161 14 C CB 0.323 28.117 27.740 0.090 0.000 2.515 14 C HN 1.208 nan 8.230 nan 0.000 0.565 15 G N 1.259 110.058 108.800 -0.002 0.000 2.411 15 G HA2 0.378 4.337 3.960 -0.001 0.000 0.295 15 G HA3 0.378 4.337 3.960 -0.001 0.000 0.295 15 G C 0.216 175.006 174.900 -0.183 0.000 1.542 15 G CA -0.175 44.771 45.100 -0.256 0.000 0.814 15 G HN 0.537 nan 8.290 nan 0.000 0.557 16 S N -0.105 115.478 115.700 -0.196 0.000 2.392 16 S HA -0.125 4.345 4.470 -0.001 0.000 0.232 16 S C 1.180 175.810 174.600 0.050 0.000 1.041 16 S CA 1.730 59.897 58.200 -0.055 0.000 1.026 16 S CB -0.458 62.740 63.200 -0.003 0.000 0.845 16 S HN 1.139 nan 8.310 nan 0.000 0.465 17 F N 1.863 121.760 119.950 -0.089 0.000 3.004 17 F HA -0.210 4.317 4.527 -0.001 0.000 0.264 17 F C 0.940 176.691 175.800 -0.082 0.000 0.979 17 F CA -0.248 57.636 58.000 -0.193 0.000 0.896 17 F CB -2.221 36.653 39.000 -0.211 0.000 0.813 17 F HN 0.149 nan 8.300 nan 0.000 0.804 18 N N 0.893 119.651 118.700 0.097 0.000 2.247 18 N HA 0.035 4.775 4.740 -0.001 0.000 0.252 18 N C -2.103 173.484 175.510 0.127 0.000 1.259 18 N CA -0.414 52.727 53.050 0.151 0.000 0.877 18 N CB -0.379 38.177 38.487 0.115 0.000 0.959 18 N HN -0.105 nan 8.380 nan 0.000 0.432 19 P HA -0.022 nan 4.420 nan 0.000 0.255 19 P C -0.076 177.289 177.300 0.108 0.000 1.161 19 P CA 0.578 63.733 63.100 0.091 0.000 0.768 19 P CB -0.029 31.646 31.700 -0.041 0.000 0.746 20 I N 3.764 124.393 120.570 0.099 0.000 2.696 20 I HA 0.206 4.375 4.170 -0.001 0.000 0.284 20 I C 0.497 176.748 176.117 0.224 0.000 1.129 20 I CA 0.514 61.880 61.300 0.111 0.000 1.410 20 I CB 0.769 38.772 38.000 0.005 0.000 1.399 20 I HN 0.399 nan 8.210 nan 0.000 0.579 21 T N 2.236 117.072 114.554 0.469 0.000 2.838 21 T HA 0.416 4.765 4.350 -0.001 0.000 0.292 21 T C -0.153 174.673 174.700 0.210 0.000 1.113 21 T CA -0.992 61.262 62.100 0.256 0.000 1.008 21 T CB 0.892 69.869 68.868 0.182 0.000 1.259 21 T HN 0.615 nan 8.240 nan 0.000 0.520 25 L N 0.596 122.000 121.223 0.301 0.000 2.072 25 L HA 0.003 4.342 4.340 -0.001 0.000 0.205 25 L C 2.420 179.431 176.870 0.233 0.000 1.079 25 L CA 1.244 56.209 54.840 0.210 0.000 0.752 25 L CB -0.241 41.870 42.059 0.086 0.000 0.906 25 L HN 0.172 nan 8.230 nan 0.000 0.436 26 R N 0.075 120.674 120.500 0.165 0.000 2.105 26 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 26 R C 2.317 178.710 176.300 0.156 0.000 1.135 26 R CA 1.197 57.383 56.100 0.143 0.000 0.967 26 R CB -0.324 30.027 30.300 0.085 0.000 0.861 26 R HN 0.342 nan 8.270 nan 0.000 0.442 27 L N -0.291 121.009 121.223 0.128 0.000 1.997 27 L HA -0.277 4.062 4.340 -0.001 0.000 0.216 27 L C 2.283 179.200 176.870 0.080 0.000 1.074 27 L CA 1.849 56.717 54.840 0.046 0.000 0.763 27 L CB -0.662 41.381 42.059 -0.028 0.000 0.890 27 L HN 0.169 nan 8.230 nan 0.000 0.434 28 F N 0.341 120.364 119.950 0.123 0.000 2.120 28 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 28 F C 2.743 178.770 175.800 0.379 0.000 1.095 28 F CA 1.406 59.540 58.000 0.224 0.000 1.249 28 F CB -0.396 38.606 39.000 0.005 0.000 0.995 28 F HN 0.137 nan 8.300 nan 0.000 0.480 29 E N 0.134 120.620 120.200 0.477 0.000 2.150 29 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 29 E C 2.417 179.162 176.600 0.242 0.000 0.985 29 E CA 0.915 57.551 56.400 0.393 0.000 0.814 29 E CB -0.509 29.368 29.700 0.295 0.000 0.752 29 E HN 0.435 nan 8.360 nan 0.000 0.466 30 L N 0.570 121.900 121.223 0.179 0.000 2.023 30 L HA -0.123 4.217 4.340 -0.001 0.000 0.205 30 L C 2.635 179.573 176.870 0.114 0.000 1.073 30 L CA 1.151 56.060 54.840 0.115 0.000 0.745 30 L CB -0.544 41.544 42.059 0.049 0.000 0.900 30 L HN 0.049 nan 8.230 nan 0.000 0.435 31 A N 0.154 123.027 122.820 0.088 0.000 1.892 31 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 31 A C 2.320 179.975 177.584 0.119 0.000 1.188 31 A CA 2.346 54.426 52.037 0.072 0.000 0.631 31 A CB -0.567 18.433 19.000 -0.000 0.000 0.822 31 A HN 0.356 nan 8.150 nan 0.000 0.447 32 K N -0.565 119.915 120.400 0.135 0.000 1.969 32 K HA -0.242 4.077 4.320 -0.001 0.000 0.216 32 K C 1.677 178.280 176.600 0.005 0.000 1.048 32 K CA 1.923 58.213 56.287 0.005 0.000 0.948 32 K CB -0.396 32.007 32.500 -0.162 0.000 0.726 32 K HN 0.307 nan 8.250 nan 0.000 0.442 33 D N -0.321 120.104 120.400 0.041 0.000 2.200 33 D HA -0.223 4.416 4.640 -0.001 0.000 0.192 33 D C 0.741 177.082 176.300 0.069 0.000 1.008 33 D CA 1.109 55.138 54.000 0.047 0.000 0.872 33 D CB -0.420 40.433 40.800 0.088 0.000 0.923 33 D HN 0.273 nan 8.370 nan 0.000 0.447 37 G N -0.434 108.303 108.800 -0.105 0.000 2.848 37 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.208 37 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.208 37 G C 1.100 175.909 174.900 -0.152 0.000 1.152 37 G CA 1.538 46.575 45.100 -0.105 0.000 0.789 37 G HN 0.304 nan 8.290 nan 0.000 0.531 38 T N -0.843 113.594 114.554 -0.195 0.000 3.051 38 T HA 0.343 4.693 4.350 -0.001 0.000 0.255 38 T C 2.109 176.735 174.700 -0.123 0.000 1.085 38 T CA 1.477 63.462 62.100 -0.193 0.000 1.109 38 T CB -0.249 68.478 68.868 -0.234 0.000 0.921 38 T HN 0.835 nan 8.240 nan 0.000 0.488 39 G N 1.542 110.280 108.800 -0.103 0.000 2.284 39 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.247 39 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.247 39 G C 1.055 175.868 174.900 -0.145 0.000 1.012 39 G CA 0.485 45.526 45.100 -0.098 0.000 0.618 39 G HN 0.530 nan 8.290 nan 0.000 0.521 40 R N -0.613 119.746 120.500 -0.235 0.000 2.313 40 R HA 0.372 4.712 4.340 -0.001 0.000 0.199 40 R C -0.097 175.795 176.300 -0.680 0.000 0.958 40 R CA 0.605 56.420 56.100 -0.475 0.000 1.047 40 R CB 0.083 29.985 30.300 -0.663 0.000 0.955 40 R HN 0.482 nan 8.270 nan 0.000 0.481 41 Y N -1.744 118.510 120.300 -0.077 0.000 2.625 41 Y HA 0.315 4.864 4.550 -0.001 0.000 0.338 41 Y C -0.292 175.566 175.900 -0.070 0.000 1.123 41 Y CA -1.111 56.949 58.100 -0.067 0.000 1.046 41 Y CB 2.355 40.764 38.460 -0.084 0.000 1.299 41 Y HN -0.327 nan 8.280 nan 0.000 0.464 42 T N 1.586 116.222 114.554 0.138 0.000 3.170 42 T HA 0.353 4.702 4.350 -0.001 0.000 0.315 42 T C -1.345 173.365 174.700 0.016 0.000 0.967 42 T CA -0.652 61.469 62.100 0.035 0.000 1.024 42 T CB 0.735 69.611 68.868 0.013 0.000 1.018 42 T HN 0.350 nan 8.240 nan 0.000 0.449 43 V N 4.483 124.368 119.914 -0.047 0.000 2.415 43 V HA 0.103 4.222 4.120 -0.001 0.000 0.267 43 V C 1.380 177.430 176.094 -0.075 0.000 1.042 43 V CA 0.022 62.280 62.300 -0.071 0.000 1.000 43 V CB 0.615 32.332 31.823 -0.176 0.000 1.015 43 V HN 0.787 nan 8.190 nan 0.000 0.478 44 V N 4.334 124.264 119.914 0.027 0.000 2.374 44 V HA 0.089 4.208 4.120 -0.001 0.000 0.241 44 V C 0.764 176.951 176.094 0.154 0.000 1.034 44 V CA 1.546 63.881 62.300 0.059 0.000 1.037 44 V CB -0.001 31.865 31.823 0.072 0.000 0.682 44 V HN 0.995 nan 8.190 nan 0.000 0.463 45 K N -0.639 119.913 120.400 0.254 0.000 2.551 45 K HA 0.577 4.896 4.320 -0.001 0.000 0.269 45 K C -0.831 176.049 176.600 0.466 0.000 0.949 45 K CA -0.360 56.160 56.287 0.388 0.000 0.849 45 K CB 2.092 34.720 32.500 0.213 0.000 1.411 45 K HN 0.164 nan 8.250 nan 0.000 0.432 46 G N 2.520 111.560 108.800 0.399 0.000 2.495 46 G HA2 0.670 4.630 3.960 -0.001 0.000 0.318 46 G HA3 0.670 4.630 3.960 -0.001 0.000 0.318 46 G C -1.138 173.746 174.900 -0.028 0.000 1.257 46 G CA -0.905 44.355 45.100 0.267 0.000 0.962 46 G HN 0.503 nan 8.290 nan 0.000 0.483 47 I N 1.765 122.399 120.570 0.107 0.000 2.466 47 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 47 I C -0.557 175.573 176.117 0.022 0.000 1.026 47 I CA -0.661 60.624 61.300 -0.025 0.000 1.078 47 I CB 2.336 40.303 38.000 -0.054 0.000 1.249 47 I HN 0.212 nan 8.210 nan 0.000 0.429 48 I N 4.801 125.290 120.570 -0.135 0.000 2.336 48 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 48 I C 0.168 176.225 176.117 -0.099 0.000 0.991 48 I CA -0.025 61.178 61.300 -0.163 0.000 1.227 48 I CB 1.677 39.370 38.000 -0.513 0.000 1.366 48 I HN 0.487 nan 8.210 nan 0.000 0.466 49 S N 8.313 124.045 115.700 0.053 0.000 2.395 49 S HA 0.487 4.957 4.470 -0.001 0.000 0.207 49 S C -2.580 172.115 174.600 0.158 0.000 1.454 49 S CA -1.541 56.718 58.200 0.099 0.000 1.211 49 S CB 0.582 63.877 63.200 0.159 0.000 1.093 49 S HN 0.192 nan 8.310 nan 0.000 0.472 50 P HA 0.043 nan 4.420 nan 0.000 0.267 50 P C 0.048 177.410 177.300 0.103 0.000 1.200 50 P CA -0.214 62.986 63.100 0.168 0.000 0.772 50 P CB 0.584 32.315 31.700 0.052 0.000 0.855 51 V N 3.179 123.147 119.914 0.090 0.000 3.003 51 V HA 0.414 4.534 4.120 -0.001 0.000 0.305 51 V C 1.002 177.135 176.094 0.065 0.000 1.078 51 V CA 0.312 62.637 62.300 0.042 0.000 1.083 51 V CB 0.726 32.519 31.823 -0.050 0.000 1.039 51 V HN 0.737 nan 8.190 nan 0.000 0.481 52 G N 2.492 111.336 108.800 0.074 0.000 2.651 52 G HA2 0.136 4.095 3.960 -0.001 0.000 0.260 52 G HA3 0.136 4.095 3.960 -0.001 0.000 0.260 52 G C 0.453 175.436 174.900 0.138 0.000 1.216 52 G CA 0.025 45.165 45.100 0.066 0.000 0.913 52 G HN 0.815 nan 8.290 nan 0.000 0.535 53 D N 0.350 120.806 120.400 0.093 0.000 2.234 53 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 53 D C 2.572 178.937 176.300 0.108 0.000 0.962 53 D CA 1.065 55.123 54.000 0.096 0.000 0.855 53 D CB -0.001 40.829 40.800 0.050 0.000 0.951 53 D HN 0.380 nan 8.370 nan 0.000 0.500 54 A N 0.834 123.728 122.820 0.122 0.000 2.024 54 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 54 A C 2.010 179.681 177.584 0.145 0.000 1.164 54 A CA 0.876 52.989 52.037 0.127 0.000 0.643 54 A CB -0.961 18.129 19.000 0.150 0.000 0.806 54 A HN 0.287 nan 8.150 nan 0.000 0.451 55 Y N 0.093 120.433 120.300 0.066 0.000 2.241 55 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 55 Y C 0.884 176.666 175.900 -0.198 0.000 1.166 55 Y CA 1.944 59.946 58.100 -0.165 0.000 1.203 55 Y CB -0.347 38.085 38.460 -0.046 0.000 0.977 55 Y HN 0.366 nan 8.280 nan 0.000 0.529 56 K N 0.817 121.134 120.400 -0.139 0.000 3.150 56 K HA -0.252 4.068 4.320 -0.001 0.000 0.267 56 K C -0.124 176.270 176.600 -0.344 0.000 1.028 56 K CA 0.954 57.118 56.287 -0.205 0.000 0.753 56 K CB -1.098 31.287 32.500 -0.191 0.000 1.288 56 K HN 0.467 nan 8.250 nan 0.000 0.473 57 K N 1.339 121.556 120.400 -0.305 0.000 2.118 57 K HA 0.202 4.522 4.320 -0.001 0.000 0.264 57 K C -0.389 176.163 176.600 -0.081 0.000 1.000 57 K CA -0.652 55.483 56.287 -0.254 0.000 0.929 57 K CB 0.572 33.079 32.500 0.012 0.000 1.021 57 K HN -0.078 nan 8.250 nan 0.000 0.463 58 K N 0.681 121.041 120.400 -0.065 0.000 2.436 58 K HA 0.127 4.447 4.320 -0.001 0.000 0.275 58 K C 0.828 177.443 176.600 0.026 0.000 0.999 58 K CA 0.733 57.007 56.287 -0.022 0.000 0.980 58 K CB 0.183 32.669 32.500 -0.024 0.000 0.919 58 K HN 0.836 nan 8.250 nan 0.000 0.484 59 G N 1.086 109.911 108.800 0.041 0.000 2.166 59 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 59 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 59 G C -0.360 174.615 174.900 0.125 0.000 0.986 59 G CA 0.128 45.278 45.100 0.084 0.000 0.683 59 G HN 0.469 nan 8.290 nan 0.000 0.527 60 L N 2.219 123.505 121.223 0.105 0.000 2.433 60 L HA 0.557 4.896 4.340 -0.001 0.000 0.284 60 L C 1.101 178.044 176.870 0.123 0.000 1.120 60 L CA -1.164 53.757 54.840 0.135 0.000 0.879 60 L CB -0.317 41.822 42.059 0.134 0.000 1.232 60 L HN 0.378 nan 8.230 nan 0.000 0.454 61 I N 4.120 124.778 120.570 0.147 0.000 3.004 61 I HA 0.399 4.568 4.170 -0.001 0.000 0.287 61 I C -1.987 174.197 176.117 0.112 0.000 1.144 61 I CA -1.858 59.503 61.300 0.102 0.000 1.353 61 I CB -0.143 37.878 38.000 0.035 0.000 1.417 61 I HN 0.456 nan 8.210 nan 0.000 0.602 62 P HA -0.048 nan 4.420 nan 0.000 0.264 62 P C 0.273 177.625 177.300 0.086 0.000 1.179 62 P CA 0.414 63.560 63.100 0.076 0.000 0.763 62 P CB 0.745 32.472 31.700 0.044 0.000 0.806 63 A N 3.400 126.261 122.820 0.068 0.000 1.892 63 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 63 A C 2.012 179.633 177.584 0.061 0.000 1.188 63 A CA 1.774 53.852 52.037 0.067 0.000 0.631 63 A CB -2.016 17.016 19.000 0.052 0.000 0.822 63 A HN 0.616 nan 8.150 nan 0.000 0.447 64 Y N 0.357 120.591 120.300 -0.111 0.000 2.151 64 Y HA -0.308 4.242 4.550 -0.001 0.000 0.284 64 Y C 2.590 178.404 175.900 -0.144 0.000 1.166 64 Y CA 2.280 60.283 58.100 -0.161 0.000 1.163 64 Y CB -0.406 37.916 38.460 -0.231 0.000 0.974 64 Y HN 0.514 nan 8.280 nan 0.000 0.511 65 H N -0.368 118.711 119.070 0.015 0.000 2.321 65 H HA -0.088 4.468 4.556 -0.001 0.000 0.300 65 H C 2.436 177.680 175.328 -0.139 0.000 1.087 65 H CA 1.795 57.806 56.048 -0.063 0.000 1.319 65 H CB -0.216 29.559 29.762 0.021 0.000 1.379 65 H HN 0.354 nan 8.280 nan 0.000 0.501 66 R N -0.084 120.452 120.500 0.061 0.000 2.080 66 R HA -0.095 4.244 4.340 -0.001 0.000 0.236 66 R C 2.522 178.758 176.300 -0.107 0.000 1.137 66 R CA 1.361 57.470 56.100 0.014 0.000 0.943 66 R CB -0.515 29.829 30.300 0.074 0.000 0.846 66 R HN 0.073 nan 8.270 nan 0.000 0.431 67 V N 1.670 121.499 119.914 -0.142 0.000 2.295 67 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 67 V C 1.755 177.665 176.094 -0.306 0.000 1.049 67 V CA 1.271 63.444 62.300 -0.212 0.000 1.024 67 V CB -0.274 31.435 31.823 -0.190 0.000 0.648 67 V HN 0.172 nan 8.190 nan 0.000 0.447 71 E N 0.639 120.684 120.200 -0.258 0.000 2.085 71 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 71 E C 1.781 178.273 176.600 -0.181 0.000 0.994 71 E CA 1.545 57.816 56.400 -0.215 0.000 0.801 71 E CB -0.215 29.367 29.700 -0.197 0.000 0.743 71 E HN 0.659 nan 8.360 nan 0.000 0.453 72 L N 0.296 121.409 121.223 -0.184 0.000 2.046 72 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 72 L C 2.557 179.356 176.870 -0.119 0.000 1.077 72 L CA 0.963 55.725 54.840 -0.130 0.000 0.747 72 L CB -0.458 41.530 42.059 -0.117 0.000 0.896 72 L HN 0.146 nan 8.230 nan 0.000 0.432 73 A N -0.223 122.513 122.820 -0.139 0.000 2.070 73 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 73 A C 2.125 179.620 177.584 -0.148 0.000 1.159 73 A CA 2.098 54.061 52.037 -0.122 0.000 0.656 73 A CB -0.680 18.245 19.000 -0.124 0.000 0.800 73 A HN 0.538 nan 8.150 nan 0.000 0.453 74 T N -2.993 111.450 114.554 -0.185 0.000 3.023 74 T HA 0.170 4.520 4.350 -0.001 0.000 0.253 74 T C 1.493 176.098 174.700 -0.159 0.000 1.038 74 T CA 0.492 62.464 62.100 -0.214 0.000 0.962 74 T CB 0.166 68.859 68.868 -0.292 0.000 1.018 74 T HN 0.504 nan 8.240 nan 0.000 0.521 75 K N 2.567 122.893 120.400 -0.123 0.000 2.097 75 K HA -0.251 4.069 4.320 -0.001 0.000 0.214 75 K C 0.703 177.261 176.600 -0.069 0.000 1.052 75 K CA 2.246 58.481 56.287 -0.087 0.000 0.932 75 K CB -0.387 32.073 32.500 -0.065 0.000 0.716 75 K HN 0.495 nan 8.250 nan 0.000 0.455 76 N N 0.251 118.914 118.700 -0.062 0.000 2.327 76 N HA 0.015 4.755 4.740 -0.001 0.000 0.231 76 N C -0.954 174.535 175.510 -0.037 0.000 1.130 76 N CA -0.374 52.654 53.050 -0.037 0.000 0.845 76 N CB 1.152 39.628 38.487 -0.019 0.000 1.073 76 N HN 0.004 nan 8.380 nan 0.000 0.496 77 S N 0.250 115.904 115.700 -0.076 0.000 2.475 77 S HA 0.257 4.727 4.470 -0.001 0.000 0.298 77 S C 0.953 175.531 174.600 -0.037 0.000 1.119 77 S CA -0.727 57.422 58.200 -0.085 0.000 1.085 77 S CB 0.868 63.916 63.200 -0.255 0.000 1.028 77 S HN -0.009 nan 8.310 nan 0.000 0.489 78 K N 3.034 123.485 120.400 0.085 0.000 2.366 78 K HA 0.068 4.387 4.320 -0.001 0.000 0.198 78 K C 1.051 177.778 176.600 0.212 0.000 1.044 78 K CA 0.678 57.049 56.287 0.140 0.000 0.973 78 K CB 0.033 32.640 32.500 0.178 0.000 0.767 78 K HN 0.916 nan 8.250 nan 0.000 0.475 79 W N -0.942 120.336 121.300 -0.036 0.000 2.199 79 W HA 0.271 4.931 4.660 -0.001 0.000 0.264 79 W C -0.456 176.021 176.519 -0.069 0.000 0.923 79 W CA -0.203 57.123 57.345 -0.031 0.000 1.221 79 W CB 0.023 29.484 29.460 0.002 0.000 0.974 79 W HN -0.368 nan 8.180 nan 0.000 0.562 80 V N 4.231 123.704 119.914 -0.734 0.000 2.350 80 V HA 0.265 4.384 4.120 -0.001 0.000 0.276 80 V C -0.135 175.661 176.094 -0.496 0.000 1.028 80 V CA -0.139 61.641 62.300 -0.867 0.000 0.860 80 V CB 0.927 31.964 31.823 -1.311 0.000 0.990 80 V HN 0.152 nan 8.190 nan 0.000 0.453 81 E N 4.319 124.311 120.200 -0.346 0.000 2.277 81 E HA 0.767 5.117 4.350 -0.001 0.000 0.266 81 E C -1.104 175.363 176.600 -0.221 0.000 0.901 81 E CA -0.909 55.353 56.400 -0.230 0.000 0.782 81 E CB 2.118 31.748 29.700 -0.117 0.000 1.228 81 E HN 0.238 nan 8.360 nan 0.000 0.424 82 V N 0.887 120.686 119.914 -0.192 0.000 3.336 82 V HA 0.292 4.411 4.120 -0.001 0.000 0.304 82 V C -0.421 175.637 176.094 -0.060 0.000 1.073 82 V CA -0.007 62.190 62.300 -0.171 0.000 1.074 82 V CB 1.244 32.952 31.823 -0.193 0.000 1.161 82 V HN 0.931 nan 8.190 nan 0.000 0.460 83 D N -0.765 119.629 120.400 -0.009 0.000 2.764 83 D HA 0.271 4.911 4.640 -0.001 0.000 0.227 83 D C 0.333 176.704 176.300 0.118 0.000 1.347 83 D CA 0.058 54.122 54.000 0.106 0.000 0.953 83 D CB 1.662 42.616 40.800 0.256 0.000 1.476 83 D HN 0.579 nan 8.370 nan 0.000 0.585 84 T N 0.338 114.956 114.554 0.107 0.000 3.107 84 T HA 0.020 4.369 4.350 -0.001 0.000 0.249 84 T C 1.585 176.340 174.700 0.092 0.000 1.096 84 T CA -0.289 61.856 62.100 0.075 0.000 1.012 84 T CB -0.441 68.453 68.868 0.043 0.000 0.977 84 T HN 0.558 nan 8.240 nan 0.000 0.527 85 W N 2.562 123.844 121.300 -0.029 0.000 2.331 85 W HA -0.161 4.498 4.660 -0.001 0.000 0.291 85 W C 1.918 178.343 176.519 -0.157 0.000 1.214 85 W CA 1.481 58.765 57.345 -0.103 0.000 1.228 85 W CB -0.015 29.337 29.460 -0.180 0.000 1.135 85 W HN 0.465 nan 8.180 nan 0.000 0.537 86 E N -0.119 119.942 120.200 -0.231 0.000 2.122 86 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 86 E C 2.224 178.600 176.600 -0.373 0.000 0.977 86 E CA 1.589 57.687 56.400 -0.504 0.000 0.820 86 E CB -0.370 29.282 29.700 -0.081 0.000 0.770 86 E HN 0.248 nan 8.360 nan 0.000 0.462 87 S N 0.434 116.026 115.700 -0.180 0.000 2.474 87 S HA -0.035 4.434 4.470 -0.001 0.000 0.235 87 S C 1.866 176.387 174.600 -0.131 0.000 0.997 87 S CA 0.531 58.669 58.200 -0.104 0.000 0.949 87 S CB -0.231 62.951 63.200 -0.030 0.000 0.766 87 S HN 0.313 nan 8.310 nan 0.000 0.517 88 L N -0.207 120.888 121.223 -0.214 0.000 2.354 88 L HA 0.153 4.493 4.340 -0.001 0.000 0.212 88 L C 0.701 177.424 176.870 -0.245 0.000 1.091 88 L CA -0.006 54.722 54.840 -0.187 0.000 0.828 88 L CB -0.688 41.282 42.059 -0.148 0.000 0.973 88 L HN 0.255 nan 8.230 nan 0.000 0.461 89 Q N 1.866 121.417 119.800 -0.414 0.000 2.326 89 Q HA -0.076 4.263 4.340 -0.001 0.000 0.314 89 Q C 0.854 176.732 176.000 -0.204 0.000 1.091 89 Q CA 0.691 56.264 55.803 -0.384 0.000 0.974 89 Q CB 0.524 28.925 28.738 -0.562 0.000 1.220 89 Q HN 0.307 nan 8.270 nan 0.000 0.398 90 K N 1.015 121.332 120.400 -0.138 0.000 2.314 90 K HA 0.061 4.380 4.320 -0.001 0.000 0.198 90 K C 0.116 176.692 176.600 -0.040 0.000 1.045 90 K CA 0.414 56.657 56.287 -0.074 0.000 0.988 90 K CB 0.637 33.105 32.500 -0.053 0.000 0.783 90 K HN 0.432 nan 8.250 nan 0.000 0.484 91 E N 0.372 120.540 120.200 -0.053 0.000 2.195 91 E HA 0.083 4.432 4.350 -0.001 0.000 0.271 91 E C -1.145 175.463 176.600 0.012 0.000 0.923 91 E CA -0.879 55.526 56.400 0.009 0.000 0.790 91 E CB 1.209 30.917 29.700 0.013 0.000 1.155 91 E HN 0.018 nan 8.360 nan 0.000 0.402 92 W N 2.945 124.216 121.300 -0.049 0.000 2.231 92 W HA 0.023 4.683 4.660 -0.001 0.000 0.341 92 W C -0.229 176.262 176.519 -0.047 0.000 1.298 92 W CA 0.314 57.639 57.345 -0.033 0.000 1.266 92 W CB 0.484 29.964 29.460 0.034 0.000 1.172 92 W HN 0.076 nan 8.180 nan 0.000 0.568 93 K N 4.590 124.242 120.400 -1.246 0.000 2.235 93 K HA 0.210 4.529 4.320 -0.001 0.000 0.266 93 K C -0.807 174.779 176.600 -1.690 0.000 0.980 93 K CA -0.681 54.942 56.287 -1.106 0.000 0.849 93 K CB 1.193 33.332 32.500 -0.602 0.000 1.098 93 K HN 0.443 nan 8.250 nan 0.000 0.445 94 E N 0.571 120.064 120.200 -1.178 0.000 2.384 94 E HA 0.006 4.355 4.350 -0.001 0.000 0.266 94 E C 0.488 176.884 176.600 -0.339 0.000 1.012 94 E CA 0.480 56.418 56.400 -0.770 0.000 0.901 94 E CB 0.599 30.130 29.700 -0.281 0.000 0.967 94 E HN 0.521 nan 8.360 nan 0.000 0.435 95 T N 3.066 117.534 114.554 -0.143 0.000 2.778 95 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 95 T C 1.566 176.308 174.700 0.070 0.000 1.050 95 T CA 0.906 63.032 62.100 0.043 0.000 1.137 95 T CB -0.108 68.913 68.868 0.255 0.000 0.860 95 T HN 0.328 nan 8.240 nan 0.000 0.468 96 L N 1.094 122.375 121.223 0.096 0.000 2.093 96 L HA 0.037 4.376 4.340 -0.001 0.000 0.208 96 L C 2.055 178.952 176.870 0.046 0.000 1.085 96 L CA 1.766 56.669 54.840 0.105 0.000 0.755 96 L CB -0.538 41.614 42.059 0.154 0.000 0.904 96 L HN 0.071 nan 8.230 nan 0.000 0.435 97 K N -1.163 119.252 120.400 0.025 0.000 2.097 97 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 97 K C 1.903 178.548 176.600 0.074 0.000 1.050 97 K CA 1.395 57.714 56.287 0.053 0.000 0.938 97 K CB -0.162 32.366 32.500 0.047 0.000 0.718 97 K HN 0.266 nan 8.250 nan 0.000 0.442 98 V N 1.604 121.575 119.914 0.095 0.000 2.358 98 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 98 V C 2.159 178.303 176.094 0.084 0.000 1.047 98 V CA 1.429 63.829 62.300 0.167 0.000 1.035 98 V CB -0.429 31.532 31.823 0.229 0.000 0.658 98 V HN 0.263 nan 8.190 nan 0.000 0.452 99 L N -0.579 120.604 121.223 -0.067 0.000 2.012 99 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 99 L C 2.869 179.534 176.870 -0.342 0.000 1.073 99 L CA 1.817 56.459 54.840 -0.331 0.000 0.748 99 L CB -0.536 41.117 42.059 -0.676 0.000 0.891 99 L HN 0.234 nan 8.230 nan 0.000 0.431 100 R N -1.132 119.261 120.500 -0.178 0.000 2.082 100 R HA -0.254 4.085 4.340 -0.001 0.000 0.234 100 R C 2.267 178.539 176.300 -0.046 0.000 1.136 100 R CA 1.966 58.073 56.100 0.013 0.000 0.935 100 R CB -0.706 29.642 30.300 0.080 0.000 0.842 100 R HN 0.358 nan 8.270 nan 0.000 0.430 101 H N 0.133 119.059 119.070 -0.241 0.000 2.275 101 H HA -0.248 4.307 4.556 -0.001 0.000 0.287 101 H C 2.090 177.176 175.328 -0.403 0.000 1.097 101 H CA 2.485 58.241 56.048 -0.486 0.000 1.169 101 H CB -0.336 28.833 29.762 -0.989 0.000 1.349 101 H HN 0.333 nan 8.280 nan 0.000 0.501 102 H N -1.001 117.945 119.070 -0.208 0.000 2.387 102 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 102 H C 2.345 177.597 175.328 -0.128 0.000 1.090 102 H CA 1.453 57.402 56.048 -0.165 0.000 1.332 102 H CB -0.051 29.675 29.762 -0.060 0.000 1.386 102 H HN 0.430 nan 8.280 nan 0.000 0.516 103 Q N 1.403 121.225 119.800 0.036 0.000 1.993 103 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 103 Q C 2.064 178.065 176.000 0.003 0.000 0.984 103 Q CA 1.686 57.538 55.803 0.082 0.000 0.837 103 Q CB -0.157 28.727 28.738 0.243 0.000 0.902 103 Q HN 0.498 nan 8.270 nan 0.000 0.423 104 E N 0.222 120.390 120.200 -0.055 0.000 2.086 104 E HA -0.307 4.043 4.350 -0.001 0.000 0.205 104 E C 2.001 178.509 176.600 -0.152 0.000 1.027 104 E CA 1.647 57.984 56.400 -0.106 0.000 0.830 104 E CB -0.254 29.347 29.700 -0.166 0.000 0.751 104 E HN 0.271 nan 8.360 nan 0.000 0.456 105 K N 1.010 121.256 120.400 -0.257 0.000 2.034 105 K HA -0.196 4.123 4.320 -0.001 0.000 0.214 105 K C 2.122 178.651 176.600 -0.118 0.000 1.051 105 K CA 1.363 57.500 56.287 -0.250 0.000 0.931 105 K CB -0.229 32.057 32.500 -0.356 0.000 0.715 105 K HN 0.054 nan 8.250 nan 0.000 0.446 106 L N 1.002 122.188 121.223 -0.062 0.000 2.131 106 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 106 L C 1.396 178.257 176.870 -0.015 0.000 1.092 106 L CA 1.247 56.079 54.840 -0.013 0.000 0.759 106 L CB -0.367 41.708 42.059 0.027 0.000 0.903 106 L HN 0.296 nan 8.230 nan 0.000 0.435 107 E N 0.207 120.393 120.200 -0.023 0.000 2.335 107 E HA 0.231 4.581 4.350 -0.001 0.000 0.191 107 E C 0.301 176.884 176.600 -0.030 0.000 1.150 107 E CA 0.043 56.432 56.400 -0.018 0.000 1.001 107 E CB -0.002 29.690 29.700 -0.014 0.000 1.127 107 E HN 0.429 nan 8.360 nan 0.000 0.462 148 V N 2.981 122.912 119.914 0.028 0.000 2.501 148 V HA 0.373 4.492 4.120 -0.001 0.000 0.277 148 V C -2.545 173.580 176.094 0.051 0.000 1.004 148 V CA -1.268 61.053 62.300 0.035 0.000 0.862 148 V CB 1.889 33.729 31.823 0.029 0.000 1.035 148 V HN 0.668 nan 8.190 nan 0.000 0.448 149 P HA 0.199 nan 4.420 nan 0.000 0.267 149 P C -0.326 177.027 177.300 0.089 0.000 1.209 149 P CA -0.010 63.134 63.100 0.074 0.000 0.763 149 P CB 0.432 32.175 31.700 0.071 0.000 0.816 150 K N 1.944 122.406 120.400 0.103 0.000 2.276 150 K HA 0.263 4.583 4.320 -0.001 0.000 0.283 150 K C -0.266 176.410 176.600 0.128 0.000 1.044 150 K CA -0.671 55.690 56.287 0.123 0.000 0.944 150 K CB 0.805 33.381 32.500 0.127 0.000 1.012 150 K HN 0.205 nan 8.250 nan 0.000 0.472 151 V N 3.647 123.663 119.914 0.169 0.000 2.583 151 V HA 0.148 4.267 4.120 -0.001 0.000 0.287 151 V C -0.087 176.092 176.094 0.141 0.000 1.051 151 V CA -0.127 62.249 62.300 0.127 0.000 1.010 151 V CB 1.045 32.922 31.823 0.089 0.000 0.988 151 V HN 0.648 nan 8.190 nan 0.000 0.478 152 K N 3.095 123.538 120.400 0.073 0.000 2.468 152 K HA 0.554 4.874 4.320 -0.001 0.000 0.252 152 K C -1.129 175.486 176.600 0.025 0.000 0.932 152 K CA -0.649 55.679 56.287 0.069 0.000 0.794 152 K CB 1.830 34.349 32.500 0.032 0.000 1.241 152 K HN 0.509 nan 8.250 nan 0.000 0.428 153 L N 4.258 125.504 121.223 0.037 0.000 2.418 153 L HA 0.331 4.670 4.340 -0.001 0.000 0.274 153 L C -1.101 175.756 176.870 -0.021 0.000 1.135 153 L CA -0.240 54.608 54.840 0.013 0.000 0.870 153 L CB 0.152 42.244 42.059 0.054 0.000 1.154 153 L HN 0.562 nan 8.230 nan 0.000 0.462 154 L N 7.251 128.434 121.223 -0.066 0.000 2.292 154 L HA 0.665 5.005 4.340 -0.001 0.000 0.284 154 L C -0.151 176.647 176.870 -0.121 0.000 1.065 154 L CA 0.042 54.799 54.840 -0.138 0.000 0.806 154 L CB 0.787 42.667 42.059 -0.299 0.000 1.175 154 L HN 1.000 nan 8.230 nan 0.000 0.431 155 C N 1.697 120.918 119.300 -0.131 0.000 3.272 155 C HA 0.974 5.433 4.460 -0.001 0.000 0.363 155 C C 0.197 175.095 174.990 -0.153 0.000 1.514 155 C CA -0.150 58.791 59.018 -0.130 0.000 1.185 155 C CB 1.061 28.729 27.740 -0.122 0.000 1.716 155 C HN 1.039 nan 8.230 nan 0.000 0.440 156 G N -0.564 108.138 108.800 -0.163 0.000 2.938 156 G HA2 0.684 4.643 3.960 -0.001 0.000 0.258 156 G HA3 0.684 4.643 3.960 -0.001 0.000 0.258 156 G C 0.835 175.609 174.900 -0.210 0.000 1.356 156 G CA 0.025 45.019 45.100 -0.176 0.000 1.052 156 G HN 1.786 nan 8.290 nan 0.000 0.550 157 A N -0.348 122.346 122.820 -0.211 0.000 1.855 157 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 157 A C 1.896 179.292 177.584 -0.312 0.000 1.191 157 A CA 2.385 54.267 52.037 -0.258 0.000 0.613 157 A CB -0.838 18.033 19.000 -0.215 0.000 0.829 157 A HN 0.602 nan 8.150 nan 0.000 0.442 158 D N 0.024 120.282 120.400 -0.235 0.000 2.106 158 D HA -0.194 4.445 4.640 -0.001 0.000 0.191 158 D C 1.882 178.032 176.300 -0.251 0.000 0.997 158 D CA 1.270 55.143 54.000 -0.212 0.000 0.834 158 D CB -0.260 40.461 40.800 -0.131 0.000 0.956 158 D HN 0.247 nan 8.370 nan 0.000 0.448 159 L N 0.806 121.889 121.223 -0.232 0.000 1.965 159 L HA -0.208 4.131 4.340 -0.001 0.000 0.226 159 L C 2.279 178.785 176.870 -0.607 0.000 1.083 159 L CA 1.681 56.365 54.840 -0.260 0.000 0.790 159 L CB -1.214 40.718 42.059 -0.213 0.000 0.898 159 L HN 0.211 nan 8.230 nan 0.000 0.439 160 L N 0.778 121.580 121.223 -0.703 0.000 1.991 160 L HA -0.284 4.056 4.340 -0.001 0.000 0.221 160 L C 2.632 178.871 176.870 -1.052 0.000 1.079 160 L CA 2.272 56.534 54.840 -0.964 0.000 0.778 160 L CB -0.833 40.874 42.059 -0.586 0.000 0.893 160 L HN 0.448 nan 8.230 nan 0.000 0.437 161 E N -0.782 118.825 120.200 -0.989 0.000 2.265 161 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 161 E C 2.085 178.470 176.600 -0.358 0.000 0.996 161 E CA 1.180 56.923 56.400 -1.095 0.000 0.832 161 E CB -0.318 28.959 29.700 -0.706 0.000 0.756 161 E HN 0.774 nan 8.360 nan 0.000 0.491 162 S N 0.442 115.973 115.700 -0.281 0.000 2.507 162 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 162 S C 1.626 176.328 174.600 0.170 0.000 0.988 162 S CA 0.173 58.385 58.200 0.020 0.000 0.944 162 S CB -0.386 62.901 63.200 0.145 0.000 0.762 162 S HN 0.073 nan 8.310 nan 0.000 0.526 163 F N 2.272 122.161 119.950 -0.103 0.000 2.373 163 F HA 0.157 4.683 4.527 -0.001 0.000 0.300 163 F C 2.498 178.362 175.800 0.107 0.000 1.080 163 F CA -0.181 57.698 58.000 -0.202 0.000 1.417 163 F CB -1.059 37.857 39.000 -0.141 0.000 1.070 163 F HN 0.419 nan 8.300 nan 0.000 0.546 164 A N -0.699 122.370 122.820 0.415 0.000 2.147 164 A HA 0.174 4.493 4.320 -0.001 0.000 0.211 164 A C 1.009 178.731 177.584 0.230 0.000 1.160 164 A CA 0.019 52.232 52.037 0.292 0.000 0.781 164 A CB -0.546 18.635 19.000 0.302 0.000 0.842 164 A HN -0.059 nan 8.150 nan 0.000 0.475 165 V N 2.559 122.626 119.914 0.256 0.000 2.557 165 V HA 0.078 4.198 4.120 -0.001 0.000 0.301 165 V C -2.225 173.992 176.094 0.204 0.000 1.026 165 V CA -0.865 61.559 62.300 0.207 0.000 1.137 165 V CB 0.344 32.294 31.823 0.211 0.000 0.917 165 V HN 0.278 nan 8.190 nan 0.000 0.484 166 P HA 0.135 nan 4.420 nan 0.000 0.263 166 P C 0.466 177.831 177.300 0.109 0.000 1.195 166 P CA 0.364 63.531 63.100 0.112 0.000 0.762 166 P CB 0.031 31.775 31.700 0.073 0.000 0.799 167 N N -0.139 118.631 118.700 0.118 0.000 2.936 167 N HA -0.233 4.506 4.740 -0.001 0.000 0.236 167 N C 0.620 176.182 175.510 0.087 0.000 0.930 167 N CA 0.196 53.300 53.050 0.090 0.000 0.966 167 N CB -1.408 37.107 38.487 0.046 0.000 1.090 167 N HN 0.280 nan 8.380 nan 0.000 0.592 168 L N -0.853 120.460 121.223 0.150 0.000 2.179 168 L HA 0.164 4.504 4.340 -0.001 0.000 0.208 168 L C 0.005 176.848 176.870 -0.044 0.000 1.096 168 L CA 1.577 56.467 54.840 0.084 0.000 0.779 168 L CB 0.141 42.360 42.059 0.267 0.000 0.922 168 L HN 0.257 nan 8.230 nan 0.000 0.443 169 W N -0.529 120.867 121.300 0.159 0.000 2.915 169 W HA 0.418 5.077 4.660 -0.001 0.000 0.337 169 W C -0.228 176.354 176.519 0.106 0.000 1.102 169 W CA -0.875 56.573 57.345 0.171 0.000 1.224 169 W CB 0.981 30.565 29.460 0.206 0.000 1.416 169 W HN -0.412 nan 8.180 nan 0.000 0.503 170 K N 1.922 122.511 120.400 0.316 0.000 2.310 170 K HA 0.090 4.410 4.320 -0.001 0.000 0.290 170 K C 1.341 178.043 176.600 0.170 0.000 1.077 170 K CA 0.245 56.651 56.287 0.199 0.000 0.922 170 K CB 1.216 33.807 32.500 0.152 0.000 1.057 170 K HN 0.648 nan 8.250 nan 0.000 0.479 171 S N 2.687 118.457 115.700 0.117 0.000 2.407 171 S HA -0.343 4.126 4.470 -0.001 0.000 0.244 171 S C 1.856 176.471 174.600 0.026 0.000 1.077 171 S CA 2.160 60.391 58.200 0.052 0.000 1.159 171 S CB -0.244 62.980 63.200 0.041 0.000 1.045 171 S HN 0.760 nan 8.310 nan 0.000 0.438 172 E N 1.467 121.694 120.200 0.046 0.000 2.204 172 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 172 E C 1.486 178.114 176.600 0.046 0.000 0.990 172 E CA 1.466 57.887 56.400 0.035 0.000 0.821 172 E CB -0.638 29.087 29.700 0.042 0.000 0.750 172 E HN 0.641 nan 8.360 nan 0.000 0.477 173 D N 0.037 120.494 120.400 0.095 0.000 2.084 173 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 173 D C 1.837 178.192 176.300 0.091 0.000 0.990 173 D CA 1.894 55.984 54.000 0.149 0.000 0.826 173 D CB -0.178 40.781 40.800 0.265 0.000 0.971 173 D HN 0.296 nan 8.370 nan 0.000 0.453 174 I N 0.302 120.858 120.570 -0.024 0.000 2.087 174 I HA -0.363 3.806 4.170 -0.001 0.000 0.240 174 I C 2.333 178.327 176.117 -0.204 0.000 1.054 174 I CA 1.376 62.468 61.300 -0.347 0.000 1.311 174 I CB -1.030 36.614 38.000 -0.592 0.000 1.024 174 I HN 0.029 nan 8.210 nan 0.000 0.402 175 T N 0.530 115.008 114.554 -0.126 0.000 2.544 175 T HA -0.265 4.084 4.350 -0.001 0.000 0.264 175 T C 1.918 176.535 174.700 -0.138 0.000 1.096 175 T CA 1.905 63.937 62.100 -0.114 0.000 1.181 175 T CB -0.419 68.423 68.868 -0.044 0.000 0.864 175 T HN 0.420 nan 8.240 nan 0.000 0.415 176 Q N 0.134 119.902 119.800 -0.053 0.000 2.096 176 Q HA -0.137 4.202 4.340 -0.001 0.000 0.208 176 Q C 2.437 178.445 176.000 0.013 0.000 0.993 176 Q CA 1.549 57.336 55.803 -0.026 0.000 0.862 176 Q CB -0.571 28.200 28.738 0.056 0.000 0.915 176 Q HN 0.553 nan 8.270 nan 0.000 0.416 177 I N 0.081 120.704 120.570 0.088 0.000 2.052 177 I HA -0.311 3.858 4.170 -0.001 0.000 0.235 177 I C 2.426 178.605 176.117 0.104 0.000 1.046 177 I CA 1.200 62.619 61.300 0.199 0.000 1.308 177 I CB -0.521 37.588 38.000 0.181 0.000 1.031 177 I HN 0.033 nan 8.210 nan 0.000 0.395 178 V N 0.860 120.765 119.914 -0.016 0.000 2.392 178 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 178 V C 2.534 178.516 176.094 -0.186 0.000 1.059 178 V CA 2.103 64.368 62.300 -0.058 0.000 1.051 178 V CB -0.828 30.954 31.823 -0.067 0.000 0.658 178 V HN 0.546 nan 8.190 nan 0.000 0.455 179 A N 0.281 122.874 122.820 -0.379 0.000 1.854 179 A HA -0.150 4.169 4.320 -0.001 0.000 0.214 179 A C 1.952 179.399 177.584 -0.228 0.000 1.192 179 A CA 1.789 53.546 52.037 -0.466 0.000 0.611 179 A CB -0.408 18.269 19.000 -0.539 0.000 0.832 179 A HN 0.652 nan 8.150 nan 0.000 0.442 180 N N -1.985 116.560 118.700 -0.258 0.000 2.356 180 N HA 0.117 4.856 4.740 -0.001 0.000 0.178 180 N C -0.949 174.227 175.510 -0.557 0.000 1.075 180 N CA 0.379 53.181 53.050 -0.413 0.000 0.889 180 N CB 0.440 38.599 38.487 -0.547 0.000 0.999 180 N HN 0.522 nan 8.380 nan 0.000 0.464 181 Y N 0.350 120.649 120.300 -0.002 0.000 2.442 181 Y HA 0.539 5.088 4.550 -0.001 0.000 0.344 181 Y C 0.935 176.849 175.900 0.024 0.000 0.976 181 Y CA -1.287 56.826 58.100 0.022 0.000 1.040 181 Y CB 1.190 39.672 38.460 0.036 0.000 1.228 181 Y HN -0.173 nan 8.280 nan 0.000 0.451 182 G N 1.498 110.407 108.800 0.181 0.000 2.683 182 G HA2 0.388 4.347 3.960 -0.001 0.000 0.260 182 G HA3 0.388 4.347 3.960 -0.001 0.000 0.260 182 G C -1.500 173.473 174.900 0.121 0.000 1.238 182 G CA -0.258 44.920 45.100 0.129 0.000 0.934 182 G HN 0.477 nan 8.290 nan 0.000 0.534 183 L N -0.001 121.282 121.223 0.100 0.000 2.441 183 L HA 0.557 4.897 4.340 -0.001 0.000 0.270 183 L C -0.798 176.107 176.870 0.059 0.000 0.973 183 L CA -0.799 54.086 54.840 0.075 0.000 0.842 183 L CB 1.442 43.554 42.059 0.088 0.000 1.239 183 L HN 0.417 nan 8.230 nan 0.000 0.406 184 I N 4.923 125.503 120.570 0.018 0.000 2.355 184 I HA 0.333 4.502 4.170 -0.001 0.000 0.288 184 I C -0.650 175.420 176.117 -0.077 0.000 0.999 184 I CA -0.480 60.813 61.300 -0.012 0.000 1.163 184 I CB 1.534 39.511 38.000 -0.037 0.000 1.316 184 I HN 0.638 nan 8.210 nan 0.000 0.454 185 C N 8.549 127.791 119.300 -0.098 0.000 2.293 185 C HA 0.636 5.096 4.460 -0.001 0.000 0.323 185 C C 0.040 174.927 174.990 -0.171 0.000 1.240 185 C CA -0.472 58.465 59.018 -0.135 0.000 1.497 185 C CB 0.158 27.823 27.740 -0.126 0.000 2.171 185 C HN 0.605 nan 8.230 nan 0.000 0.465 186 V N 5.922 125.731 119.914 -0.175 0.000 2.472 186 V HA 0.947 5.067 4.120 -0.001 0.000 0.290 186 V C -0.176 175.806 176.094 -0.186 0.000 1.037 186 V CA 0.284 62.471 62.300 -0.189 0.000 0.908 186 V CB 1.529 33.255 31.823 -0.162 0.000 0.985 186 V HN 0.926 nan 8.190 nan 0.000 0.454 187 T N 4.420 118.848 114.554 -0.211 0.000 2.853 187 T HA 0.499 4.848 4.350 -0.001 0.000 0.311 187 T C 0.478 175.037 174.700 -0.236 0.000 1.307 187 T CA -0.794 61.185 62.100 -0.201 0.000 1.019 187 T CB 2.190 70.945 68.868 -0.187 0.000 1.264 187 T HN 0.667 nan 8.240 nan 0.000 0.497 188 R N 0.505 120.887 120.500 -0.197 0.000 2.173 188 R HA 0.256 4.595 4.340 -0.001 0.000 0.208 188 R C 1.099 177.287 176.300 -0.187 0.000 1.035 188 R CA 0.376 56.354 56.100 -0.204 0.000 1.004 188 R CB 0.140 30.360 30.300 -0.134 0.000 0.917 188 R HN 0.651 nan 8.270 nan 0.000 0.462 189 A N 0.985 123.714 122.820 -0.152 0.000 3.126 189 A HA 0.322 4.641 4.320 -0.001 0.000 0.268 189 A C 1.229 178.742 177.584 -0.117 0.000 1.605 189 A CA -0.095 51.873 52.037 -0.115 0.000 1.305 189 A CB -0.172 18.773 19.000 -0.091 0.000 1.160 189 A HN 0.331 nan 8.150 nan 0.000 0.609 190 G N 1.115 109.826 108.800 -0.148 0.000 2.545 190 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 190 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 190 G C 1.555 176.422 174.900 -0.054 0.000 1.218 190 G CA 1.098 46.121 45.100 -0.128 0.000 0.787 190 G HN 0.643 nan 8.290 nan 0.000 0.571 191 N N 0.712 119.394 118.700 -0.030 0.000 2.011 191 N HA -0.171 4.568 4.740 -0.001 0.000 0.199 191 N C 1.876 177.404 175.510 0.030 0.000 1.047 191 N CA 1.851 54.907 53.050 0.009 0.000 0.863 191 N CB -0.301 38.195 38.487 0.015 0.000 1.056 191 N HN 0.147 nan 8.380 nan 0.000 0.427 192 D N 0.697 121.109 120.400 0.020 0.000 2.154 192 D HA -0.197 4.442 4.640 -0.001 0.000 0.190 192 D C 1.795 178.146 176.300 0.085 0.000 1.003 192 D CA 1.552 55.581 54.000 0.048 0.000 0.849 192 D CB -0.671 40.136 40.800 0.012 0.000 0.942 192 D HN 0.417 nan 8.370 nan 0.000 0.446 193 A N 0.243 123.077 122.820 0.024 0.000 1.948 193 A HA -0.275 4.044 4.320 -0.001 0.000 0.220 193 A C 2.170 179.834 177.584 0.133 0.000 1.177 193 A CA 2.097 54.153 52.037 0.031 0.000 0.636 193 A CB -0.665 18.306 19.000 -0.049 0.000 0.815 193 A HN 0.274 nan 8.150 nan 0.000 0.449 194 Q N -0.971 118.892 119.800 0.105 0.000 2.137 194 Q HA -0.046 4.293 4.340 -0.001 0.000 0.198 194 Q C 2.163 178.280 176.000 0.195 0.000 0.960 194 Q CA 1.264 57.149 55.803 0.136 0.000 0.847 194 Q CB -0.053 28.738 28.738 0.088 0.000 0.915 194 Q HN 0.670 nan 8.270 nan 0.000 0.448 195 K N -0.142 120.366 120.400 0.179 0.000 1.991 195 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 195 K C 1.833 178.584 176.600 0.251 0.000 1.049 195 K CA 1.509 57.929 56.287 0.222 0.000 0.932 195 K CB -0.335 32.267 32.500 0.169 0.000 0.717 195 K HN 0.162 nan 8.250 nan 0.000 0.441 196 F N 1.713 121.719 119.950 0.092 0.000 2.063 196 F HA -0.321 4.205 4.527 -0.001 0.000 0.297 196 F C 1.983 177.839 175.800 0.094 0.000 1.099 196 F CA 1.904 59.945 58.000 0.069 0.000 1.220 196 F CB -0.281 38.738 39.000 0.031 0.000 0.972 196 F HN 0.044 nan 8.300 nan 0.000 0.487 197 I N -1.207 119.538 120.570 0.291 0.000 2.179 197 I HA -0.344 3.825 4.170 -0.001 0.000 0.242 197 I C 2.251 178.487 176.117 0.198 0.000 1.088 197 I CA 1.743 63.179 61.300 0.227 0.000 1.357 197 I CB -0.751 37.400 38.000 0.253 0.000 1.051 197 I HN 0.285 nan 8.210 nan 0.000 0.409 198 Y N 1.674 122.050 120.300 0.128 0.000 2.207 198 Y HA -0.292 4.257 4.550 -0.001 0.000 0.287 198 Y C 2.198 178.062 175.900 -0.060 0.000 1.156 198 Y CA 1.832 59.973 58.100 0.068 0.000 1.182 198 Y CB -0.329 38.148 38.460 0.028 0.000 0.979 198 Y HN 0.176 nan 8.280 nan 0.000 0.521 199 E N 0.145 120.180 120.200 -0.275 0.000 2.511 199 E HA 0.017 4.366 4.350 -0.001 0.000 0.196 199 E C -0.172 176.206 176.600 -0.371 0.000 1.066 199 E CA 0.368 56.511 56.400 -0.429 0.000 0.871 199 E CB -0.000 29.543 29.700 -0.261 0.000 0.863 199 E HN 0.226 nan 8.360 nan 0.000 0.520 200 S N -0.372 115.162 115.700 -0.277 0.000 2.659 200 S HA 0.157 4.626 4.470 -0.001 0.000 0.312 200 S C 0.277 174.839 174.600 -0.065 0.000 1.114 200 S CA -0.919 57.166 58.200 -0.192 0.000 1.063 200 S CB 1.306 64.387 63.200 -0.199 0.000 0.996 200 S HN -0.049 nan 8.310 nan 0.000 0.478 201 D N 3.550 123.907 120.400 -0.072 0.000 2.116 201 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 201 D C 2.078 178.428 176.300 0.084 0.000 0.998 201 D CA 1.367 55.371 54.000 0.007 0.000 0.836 201 D CB -0.201 40.581 40.800 -0.029 0.000 0.951 201 D HN 0.455 nan 8.370 nan 0.000 0.449 202 V N 1.091 121.033 119.914 0.046 0.000 2.255 202 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 202 V C 2.738 178.916 176.094 0.140 0.000 1.051 202 V CA 1.303 63.653 62.300 0.083 0.000 1.018 202 V CB -0.577 31.261 31.823 0.024 0.000 0.641 202 V HN 0.190 nan 8.190 nan 0.000 0.445 203 L N -1.728 119.559 121.223 0.106 0.000 1.994 203 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 203 L C 2.371 179.327 176.870 0.143 0.000 1.071 203 L CA 2.238 57.160 54.840 0.136 0.000 0.745 203 L CB -0.607 41.540 42.059 0.147 0.000 0.892 203 L HN 0.503 nan 8.230 nan 0.000 0.431 204 W N 1.547 122.841 121.300 -0.010 0.000 2.321 204 W HA -0.308 4.351 4.660 -0.001 0.000 0.306 204 W C 2.734 179.225 176.519 -0.048 0.000 1.217 204 W CA 2.190 59.526 57.345 -0.015 0.000 1.257 204 W CB -0.058 29.381 29.460 -0.036 0.000 1.145 204 W HN -0.020 nan 8.180 nan 0.000 0.509 205 K N -0.916 119.506 120.400 0.036 0.000 2.103 205 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 205 K C 1.058 177.340 176.600 -0.530 0.000 1.048 205 K CA 2.006 58.133 56.287 -0.267 0.000 0.930 205 K CB -0.464 31.889 32.500 -0.245 0.000 0.716 205 K HN 0.290 nan 8.250 nan 0.000 0.444 206 H N -0.472 118.524 119.070 -0.123 0.000 2.507 206 H HA 0.162 4.718 4.556 -0.001 0.000 0.294 206 H C 0.992 176.223 175.328 -0.161 0.000 1.064 206 H CA -0.162 55.810 56.048 -0.126 0.000 1.138 206 H CB 0.364 30.087 29.762 -0.064 0.000 1.515 206 H HN 0.238 nan 8.280 nan 0.000 0.547 207 R N 0.274 120.650 120.500 -0.208 0.000 2.211 207 R HA -0.144 4.195 4.340 -0.001 0.000 0.240 207 R C 1.522 177.706 176.300 -0.193 0.000 1.144 207 R CA 1.630 57.607 56.100 -0.205 0.000 0.992 207 R CB -0.486 29.602 30.300 -0.353 0.000 0.869 207 R HN 0.317 nan 8.270 nan 0.000 0.462 208 S N -0.223 115.367 115.700 -0.182 0.000 2.555 208 S HA -0.001 4.469 4.470 -0.001 0.000 0.230 208 S C 1.148 175.675 174.600 -0.123 0.000 0.978 208 S CA 0.572 58.685 58.200 -0.145 0.000 0.934 208 S CB 0.047 63.188 63.200 -0.098 0.000 0.766 208 S HN 0.340 nan 8.310 nan 0.000 0.533 209 N N 0.618 119.264 118.700 -0.090 0.000 2.187 209 N HA 0.404 5.143 4.740 -0.001 0.000 0.212 209 N C -0.835 174.632 175.510 -0.072 0.000 1.152 209 N CA -0.151 52.880 53.050 -0.032 0.000 0.872 209 N CB 0.399 38.911 38.487 0.041 0.000 1.025 209 N HN 0.483 nan 8.380 nan 0.000 0.514 210 I N 1.084 121.543 120.570 -0.185 0.000 2.389 210 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 210 I C -0.531 175.422 176.117 -0.273 0.000 0.999 210 I CA -0.651 60.575 61.300 -0.124 0.000 1.129 210 I CB 1.266 39.245 38.000 -0.035 0.000 1.288 210 I HN -0.052 nan 8.210 nan 0.000 0.444 211 H N 5.675 124.752 119.070 0.012 0.000 2.539 211 H HA 0.363 4.918 4.556 -0.001 0.000 0.332 211 H C -0.770 174.468 175.328 -0.150 0.000 1.031 211 H CA -0.610 55.424 56.048 -0.023 0.000 1.206 211 H CB 2.603 32.396 29.762 0.051 0.000 1.446 211 H HN 0.214 nan 8.280 nan 0.000 0.496 212 V N 4.949 124.825 119.914 -0.064 0.000 2.348 212 V HA 0.081 4.200 4.120 -0.001 0.000 0.270 212 V C 0.365 176.281 176.094 -0.297 0.000 1.037 212 V CA -0.607 61.604 62.300 -0.148 0.000 0.872 212 V CB 1.176 32.945 31.823 -0.090 0.000 1.002 212 V HN 0.432 nan 8.190 nan 0.000 0.464 213 V N 5.224 124.919 119.914 -0.366 0.000 2.350 213 V HA 0.285 4.405 4.120 -0.001 0.000 0.276 213 V C 0.293 176.193 176.094 -0.325 0.000 1.028 213 V CA -0.744 61.283 62.300 -0.457 0.000 0.860 213 V CB 1.191 32.721 31.823 -0.488 0.000 0.990 213 V HN 0.895 nan 8.190 nan 0.000 0.453 214 N N 3.502 122.005 118.700 -0.328 0.000 2.470 214 N HA 0.170 4.909 4.740 -0.001 0.000 0.268 214 N C -0.032 175.120 175.510 -0.597 0.000 1.136 214 N CA -0.105 52.633 53.050 -0.519 0.000 0.961 214 N CB 0.712 38.782 38.487 -0.697 0.000 1.067 214 N HN 0.639 nan 8.380 nan 0.000 0.468 215 E N 2.347 122.221 120.200 -0.544 0.000 1.924 215 E HA 0.040 4.390 4.350 -0.001 0.000 0.261 215 E C -0.589 175.772 176.600 -0.398 0.000 1.088 215 E CA -0.316 55.867 56.400 -0.361 0.000 0.909 215 E CB 0.277 29.846 29.700 -0.219 0.000 1.112 215 E HN 0.462 nan 8.360 nan 0.000 0.425 216 W N 3.591 124.891 121.300 0.000 0.000 2.126 216 W HA 0.219 4.879 4.660 -0.001 0.000 0.346 216 W C 1.067 177.589 176.519 0.005 0.000 1.279 216 W CA -0.731 56.617 57.345 0.004 0.000 1.259 216 W CB 0.285 29.752 29.460 0.011 0.000 1.133 216 W HN 0.343 nan 8.180 nan 0.000 0.592 217 I N -0.106 120.604 120.570 0.234 0.000 8.342 217 I HA -0.203 3.966 4.170 -0.001 0.000 0.126 217 I C -0.317 175.836 176.117 0.060 0.000 1.849 217 I CA -0.313 61.059 61.300 0.121 0.000 2.049 217 I CB -1.104 36.960 38.000 0.107 0.000 3.803 217 I HN 0.742 nan 8.210 nan 0.000 0.173 218 A N 5.928 128.773 122.820 0.041 0.000 2.491 218 A HA 0.374 4.693 4.320 -0.001 0.000 0.261 218 A C 0.865 178.447 177.584 -0.003 0.000 1.101 218 A CA 0.173 52.215 52.037 0.007 0.000 0.772 218 A CB 0.231 19.236 19.000 0.009 0.000 1.043 218 A HN 0.867 nan 8.150 nan 0.000 0.501 219 N N 0.893 119.578 118.700 -0.026 0.000 2.060 219 N HA 0.016 4.756 4.740 -0.001 0.000 0.216 219 N C 0.317 175.804 175.510 -0.040 0.000 1.047 219 N CA 0.875 53.906 53.050 -0.032 0.000 1.062 219 N CB -0.119 38.334 38.487 -0.056 0.000 1.341 219 N HN 0.763 nan 8.380 nan 0.000 0.550 220 D N -0.676 119.685 120.400 -0.064 0.000 3.059 220 D HA -0.152 4.488 4.640 -0.001 0.000 0.208 220 D C -0.625 175.642 176.300 -0.055 0.000 1.079 220 D CA 0.204 54.166 54.000 -0.063 0.000 0.986 220 D CB -1.488 39.285 40.800 -0.045 0.000 1.090 220 D HN 0.324 nan 8.370 nan 0.000 0.428 221 I N 2.005 122.541 120.570 -0.057 0.000 2.352 221 I HA 0.005 4.174 4.170 -0.001 0.000 0.303 221 I C 1.115 177.198 176.117 -0.058 0.000 1.194 221 I CA 0.101 61.378 61.300 -0.039 0.000 1.518 221 I CB -0.157 37.831 38.000 -0.020 0.000 1.489 221 I HN 0.099 nan 8.210 nan 0.000 0.702 222 S N 2.724 118.392 115.700 -0.052 0.000 2.576 222 S HA 0.152 4.621 4.470 -0.001 0.000 0.276 222 S C 1.274 175.859 174.600 -0.025 0.000 1.339 222 S CA -0.594 57.575 58.200 -0.051 0.000 1.039 222 S CB 1.629 64.800 63.200 -0.047 0.000 0.902 222 S HN 0.507 nan 8.310 nan 0.000 0.516 223 S N 2.909 118.611 115.700 0.003 0.000 2.359 223 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 223 S C 1.997 176.556 174.600 -0.068 0.000 1.035 223 S CA 1.894 60.088 58.200 -0.011 0.000 1.018 223 S CB -1.027 62.184 63.200 0.018 0.000 0.876 223 S HN 0.908 nan 8.310 nan 0.000 0.448 224 T N 2.757 117.282 114.554 -0.049 0.000 2.653 224 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 224 T C 1.857 176.524 174.700 -0.055 0.000 1.035 224 T CA 1.285 63.354 62.100 -0.052 0.000 1.154 224 T CB -0.301 68.548 68.868 -0.032 0.000 0.862 224 T HN 0.337 nan 8.240 nan 0.000 0.441 225 K N 0.706 121.080 120.400 -0.043 0.000 2.032 225 K HA -0.046 4.274 4.320 -0.001 0.000 0.209 225 K C 2.280 178.854 176.600 -0.044 0.000 1.048 225 K CA 0.982 57.248 56.287 -0.035 0.000 0.927 225 K CB -0.585 31.900 32.500 -0.026 0.000 0.712 225 K HN 0.331 nan 8.250 nan 0.000 0.441 226 I N 1.369 121.903 120.570 -0.059 0.000 2.127 226 I HA -0.263 3.906 4.170 -0.001 0.000 0.241 226 I C 2.495 178.541 176.117 -0.119 0.000 1.075 226 I CA 1.336 62.592 61.300 -0.073 0.000 1.334 226 I CB -0.985 36.966 38.000 -0.082 0.000 1.040 226 I HN 0.219 nan 8.210 nan 0.000 0.405 227 R N 0.078 120.458 120.500 -0.202 0.000 2.094 227 R HA -0.226 4.114 4.340 -0.001 0.000 0.239 227 R C 2.423 178.673 176.300 -0.084 0.000 1.137 227 R CA 1.718 57.668 56.100 -0.249 0.000 0.943 227 R CB -0.515 29.614 30.300 -0.285 0.000 0.850 227 R HN 0.340 nan 8.270 nan 0.000 0.433 228 R N 0.607 121.074 120.500 -0.055 0.000 2.115 228 R HA -0.231 4.108 4.340 -0.001 0.000 0.239 228 R C 2.234 178.529 176.300 -0.008 0.000 1.133 228 R CA 1.974 58.062 56.100 -0.019 0.000 0.935 228 R CB -0.444 29.846 30.300 -0.017 0.000 0.853 228 R HN 0.280 nan 8.270 nan 0.000 0.433 229 A N 1.331 124.143 122.820 -0.013 0.000 1.869 229 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 229 A C 2.337 179.928 177.584 0.011 0.000 1.203 229 A CA 1.873 53.911 52.037 0.001 0.000 0.638 229 A CB -0.965 18.035 19.000 0.000 0.000 0.831 229 A HN 0.423 nan 8.150 nan 0.000 0.450 230 L N -1.174 120.056 121.223 0.011 0.000 2.010 230 L HA -0.313 4.027 4.340 -0.001 0.000 0.219 230 L C 2.938 179.839 176.870 0.053 0.000 1.077 230 L CA 2.084 56.951 54.840 0.044 0.000 0.773 230 L CB -0.544 41.562 42.059 0.079 0.000 0.892 230 L HN 0.430 nan 8.230 nan 0.000 0.436 231 R N -0.267 120.264 120.500 0.052 0.000 2.117 231 R HA -0.180 4.159 4.340 -0.001 0.000 0.243 231 R C 2.015 178.335 176.300 0.033 0.000 1.143 231 R CA 1.408 57.538 56.100 0.050 0.000 0.968 231 R CB -0.259 30.066 30.300 0.042 0.000 0.863 231 R HN 0.453 nan 8.270 nan 0.000 0.444 232 R N -0.643 119.872 120.500 0.025 0.000 2.334 232 R HA 0.111 4.451 4.340 -0.001 0.000 0.216 232 R C 0.775 177.086 176.300 0.018 0.000 0.905 232 R CA 0.477 56.588 56.100 0.019 0.000 1.064 232 R CB 0.761 31.070 30.300 0.014 0.000 1.046 232 R HN 0.332 nan 8.270 nan 0.000 0.508 233 G N 1.411 110.224 108.800 0.022 0.000 2.176 233 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 233 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 233 G C 0.586 175.497 174.900 0.019 0.000 1.024 233 G CA 0.142 45.254 45.100 0.020 0.000 0.755 233 G HN 0.191 nan 8.290 nan 0.000 0.507 234 Q N 0.074 119.886 119.800 0.020 0.000 1.638 234 Q HA 0.303 4.642 4.340 -0.001 0.000 0.436 234 Q C 2.346 178.361 176.000 0.024 0.000 0.941 234 Q CA 1.790 57.606 55.803 0.021 0.000 0.899 234 Q CB -0.597 28.152 28.738 0.019 0.000 0.930 234 Q HN 0.913 nan 8.270 nan 0.000 0.401 235 S N -2.264 113.452 115.700 0.027 0.000 4.428 235 S HA 0.150 4.619 4.470 -0.001 0.000 0.199 235 S C 1.085 175.698 174.600 0.022 0.000 1.156 235 S CA 0.508 58.727 58.200 0.031 0.000 1.134 235 S CB 0.194 63.427 63.200 0.055 0.000 1.531 235 S HN 0.426 nan 8.310 nan 0.000 0.551 236 I N 0.112 120.700 120.570 0.029 0.000 4.054 236 I HA -0.256 3.914 4.170 -0.001 0.000 0.121 236 I C 0.442 176.560 176.117 0.002 0.000 0.419 236 I CA 1.272 62.584 61.300 0.019 0.000 1.233 236 I CB -0.979 37.027 38.000 0.010 0.000 1.090 236 I HN 0.495 nan 8.210 nan 0.000 0.191 237 R N 1.656 122.132 120.500 -0.039 0.000 2.504 237 R HA -0.017 4.322 4.340 -0.001 0.000 0.291 237 R C 0.233 176.469 176.300 -0.108 0.000 0.974 237 R CA 1.233 57.197 56.100 -0.226 0.000 1.077 237 R CB -0.254 29.858 30.300 -0.313 0.000 0.926 237 R HN 0.301 nan 8.270 nan 0.000 0.407 238 Y N 0.579 120.892 120.300 0.022 0.000 4.936 238 Y HA -0.318 4.231 4.550 -0.001 0.000 0.266 238 Y C 0.679 176.592 175.900 0.022 0.000 0.909 238 Y CA 0.967 59.079 58.100 0.021 0.000 1.828 238 Y CB -1.969 36.502 38.460 0.018 0.000 1.283 238 Y HN 0.537 nan 8.280 nan 0.000 0.511 239 L N -0.662 120.627 121.223 0.111 0.000 2.408 239 L HA 0.313 4.653 4.340 -0.001 0.000 0.215 239 L C 0.939 177.846 176.870 0.062 0.000 1.081 239 L CA 0.658 55.546 54.840 0.079 0.000 0.840 239 L CB 0.356 42.449 42.059 0.058 0.000 1.002 239 L HN 0.120 nan 8.230 nan 0.000 0.468 240 V N -4.289 115.649 119.914 0.040 0.000 3.040 240 V HA 0.651 4.770 4.120 -0.001 0.000 0.312 240 V C -2.807 173.294 176.094 0.011 0.000 1.115 240 V CA -2.483 59.840 62.300 0.038 0.000 0.998 240 V CB 1.717 33.564 31.823 0.040 0.000 1.042 240 V HN -0.180 nan 8.190 nan 0.000 0.433 241 P HA 0.236 nan 4.420 nan 0.000 0.269 241 P C 0.059 177.345 177.300 -0.023 0.000 1.209 241 P CA 0.100 63.197 63.100 -0.005 0.000 0.776 241 P CB 0.515 32.209 31.700 -0.009 0.000 0.876 242 D N 1.487 121.863 120.400 -0.040 0.000 2.106 242 D HA -0.154 4.485 4.640 -0.001 0.000 0.191 242 D C 1.937 178.224 176.300 -0.022 0.000 0.997 242 D CA 1.510 55.477 54.000 -0.055 0.000 0.834 242 D CB -0.335 40.429 40.800 -0.061 0.000 0.956 242 D HN 0.343 nan 8.370 nan 0.000 0.448 243 L N 0.515 121.733 121.223 -0.009 0.000 2.081 243 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 243 L C 2.589 179.488 176.870 0.048 0.000 1.080 243 L CA 0.701 55.550 54.840 0.015 0.000 0.754 243 L CB -0.466 41.594 42.059 0.003 0.000 0.893 243 L HN -0.024 nan 8.230 nan 0.000 0.433 244 V N -0.353 119.576 119.914 0.025 0.000 2.244 244 V HA -0.333 3.786 4.120 -0.001 0.000 0.244 244 V C 2.510 178.658 176.094 0.090 0.000 1.042 244 V CA 2.088 64.421 62.300 0.054 0.000 1.006 244 V CB -0.611 31.227 31.823 0.025 0.000 0.641 244 V HN 0.564 nan 8.190 nan 0.000 0.446 245 Q N 0.117 119.940 119.800 0.038 0.000 2.096 245 Q HA -0.328 4.011 4.340 -0.001 0.000 0.208 245 Q C 2.151 178.170 176.000 0.032 0.000 0.993 245 Q CA 2.633 58.452 55.803 0.026 0.000 0.862 245 Q CB -0.204 28.515 28.738 -0.032 0.000 0.915 245 Q HN 0.761 nan 8.270 nan 0.000 0.416 246 E N -0.521 119.689 120.200 0.017 0.000 2.085 246 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 246 E C 1.795 178.392 176.600 -0.005 0.000 0.994 246 E CA 1.473 57.868 56.400 -0.009 0.000 0.801 246 E CB -0.364 29.326 29.700 -0.016 0.000 0.743 246 E HN 0.463 nan 8.360 nan 0.000 0.453 247 Y N 0.952 121.231 120.300 -0.035 0.000 2.207 247 Y HA -0.233 4.316 4.550 -0.001 0.000 0.287 247 Y C 1.914 177.822 175.900 0.014 0.000 1.156 247 Y CA 1.453 59.548 58.100 -0.007 0.000 1.182 247 Y CB -0.024 38.466 38.460 0.049 0.000 0.979 247 Y HN -0.010 nan 8.280 nan 0.000 0.521 248 I N 0.258 120.935 120.570 0.179 0.000 2.233 248 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 248 I C 2.350 178.470 176.117 0.005 0.000 1.093 248 I CA 1.782 63.159 61.300 0.128 0.000 1.380 248 I CB -0.351 37.759 38.000 0.184 0.000 1.067 248 I HN 0.363 nan 8.210 nan 0.000 0.413 249 E N 0.949 121.133 120.200 -0.026 0.000 2.077 249 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 249 E C 1.563 178.089 176.600 -0.122 0.000 0.989 249 E CA 0.970 57.338 56.400 -0.054 0.000 0.800 249 E CB -0.258 29.412 29.700 -0.050 0.000 0.746 249 E HN 0.189 nan 8.360 nan 0.000 0.452 250 K N 0.237 120.496 120.400 -0.235 0.000 2.307 250 K HA 0.059 4.378 4.320 -0.001 0.000 0.240 250 K C -0.982 175.232 176.600 -0.643 0.000 1.214 250 K CA 0.151 56.204 56.287 -0.390 0.000 1.149 250 K CB -0.384 31.834 32.500 -0.470 0.000 1.668 250 K HN 0.443 nan 8.250 nan 0.000 0.314 251 H N -0.305 118.644 119.070 -0.202 0.000 1.833 251 H HA -0.098 4.458 4.556 -0.001 0.000 0.119 251 H C -0.404 174.812 175.328 -0.188 0.000 0.975 251 H CA 0.031 55.934 56.048 -0.241 0.000 0.430 251 H CB -0.473 29.037 29.762 -0.420 0.000 0.455 251 H HN 0.648 nan 8.280 nan 0.000 0.232 252 N N 1.861 120.546 118.700 -0.025 0.000 2.700 252 N HA -0.206 4.533 4.740 -0.001 0.000 0.265 252 N C 0.836 176.300 175.510 -0.077 0.000 0.975 252 N CA 0.439 53.471 53.050 -0.029 0.000 0.800 252 N CB -0.471 38.004 38.487 -0.020 0.000 0.908 252 N HN 0.470 nan 8.380 nan 0.000 0.551 253 L N -0.357 120.782 121.223 -0.139 0.000 2.093 253 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 253 L C 0.223 176.779 176.870 -0.523 0.000 1.085 253 L CA 1.096 55.707 54.840 -0.381 0.000 0.755 253 L CB -0.128 41.621 42.059 -0.518 0.000 0.904 253 L HN 0.362 nan 8.230 nan 0.000 0.435 254 Y N -1.254 119.047 120.300 0.001 0.000 2.331 254 Y HA 0.183 4.733 4.550 -0.001 0.000 0.338 254 Y C 0.971 176.876 175.900 0.008 0.000 0.992 254 Y CA -0.355 57.752 58.100 0.011 0.000 1.121 254 Y CB 1.569 40.041 38.460 0.019 0.000 1.184 254 Y HN -0.085 nan 8.280 nan 0.000 0.469 255 S N -0.458 115.317 115.700 0.124 0.000 3.186 255 S HA 0.200 4.669 4.470 -0.001 0.000 0.253 255 S C 0.962 175.602 174.600 0.067 0.000 1.071 255 S CA 0.531 58.774 58.200 0.072 0.000 0.796 255 S CB 0.472 63.689 63.200 0.029 0.000 0.818 255 S HN 1.011 nan 8.310 nan 0.000 0.498 256 S N 0.384 116.126 115.700 0.069 0.000 1.243 256 S HA -0.178 4.292 4.470 -0.001 0.000 0.253 256 S C 1.015 175.637 174.600 0.037 0.000 0.642 256 S CA 0.929 59.159 58.200 0.051 0.000 0.990 256 S CB -1.676 61.547 63.200 0.037 0.000 0.974 256 S HN 0.280 nan 8.310 nan 0.000 0.486 257 E N 2.573 122.791 120.200 0.030 0.000 2.106 257 E HA 0.013 4.362 4.350 -0.001 0.000 0.192 257 E C 2.101 178.716 176.600 0.025 0.000 0.984 257 E CA 2.156 58.569 56.400 0.020 0.000 0.806 257 E CB -0.425 29.283 29.700 0.012 0.000 0.750 257 E HN 0.878 nan 8.360 nan 0.000 0.458 258 S N -0.037 115.684 115.700 0.035 0.000 2.368 258 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 258 S C 2.023 176.666 174.600 0.071 0.000 1.030 258 S CA 1.239 59.467 58.200 0.047 0.000 0.999 258 S CB -0.387 62.840 63.200 0.045 0.000 0.844 258 S HN 0.163 nan 8.310 nan 0.000 0.459 259 E N 1.665 121.912 120.200 0.079 0.000 2.268 259 E HA -0.079 4.270 4.350 -0.001 0.000 0.195 259 E C 1.095 177.719 176.600 0.040 0.000 0.995 259 E CA 0.991 57.433 56.400 0.070 0.000 0.836 259 E CB -0.502 29.234 29.700 0.061 0.000 0.763 259 E HN 0.568 nan 8.360 nan 0.000 0.491 260 D N -0.465 119.952 120.400 0.030 0.000 2.348 260 D HA -0.011 4.628 4.640 -0.001 0.000 0.216 260 D C 0.035 176.341 176.300 0.009 0.000 0.970 260 D CA 0.216 54.225 54.000 0.015 0.000 0.889 260 D CB 0.131 40.937 40.800 0.010 0.000 0.912 260 D HN 0.017 nan 8.370 nan 0.000 0.524 261 R N 1.383 121.894 120.500 0.018 0.000 2.537 261 R HA -0.015 4.325 4.340 -0.001 0.000 0.281 261 R C 0.098 176.397 176.300 -0.003 0.000 0.988 261 R CA 0.229 56.336 56.100 0.012 0.000 1.077 261 R CB 0.193 30.510 30.300 0.029 0.000 0.932 261 R HN 0.117 nan 8.270 nan 0.000 0.409 262 N N 0.398 119.088 118.700 -0.017 0.000 2.758 262 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 262 N C -0.412 175.068 175.510 -0.050 0.000 1.076 262 N CA 1.155 54.181 53.050 -0.041 0.000 0.696 262 N CB -1.118 37.334 38.487 -0.057 0.000 0.979 262 N HN 0.772 nan 8.380 nan 0.000 0.550 263 A N -0.071 122.728 122.820 -0.036 0.000 2.711 263 A HA 0.474 4.793 4.320 -0.001 0.000 0.242 263 A C 1.220 178.776 177.584 -0.046 0.000 1.607 263 A CA 0.718 52.733 52.037 -0.037 0.000 1.370 263 A CB -0.520 18.466 19.000 -0.024 0.000 0.934 263 A HN 0.594 nan 8.150 nan 0.000 0.628 264 G N -0.546 108.216 108.800 -0.063 0.000 2.460 264 G HA2 0.476 4.435 3.960 -0.001 0.000 0.299 264 G HA3 0.476 4.435 3.960 -0.001 0.000 0.299 264 G C -0.481 174.362 174.900 -0.094 0.000 1.592 264 G CA -0.161 44.899 45.100 -0.067 0.000 1.008 264 G HN 0.906 nan 8.290 nan 0.000 0.513 265 V N 2.216 122.067 119.914 -0.105 0.000 3.745 265 V HA -0.256 3.863 4.120 -0.001 0.000 0.517 265 V C 1.173 177.148 176.094 -0.198 0.000 0.682 265 V CA 1.231 63.450 62.300 -0.134 0.000 2.056 265 V CB -1.061 30.700 31.823 -0.103 0.000 2.462 265 V HN 1.176 nan 8.190 nan 0.000 0.513 266 I N 3.403 123.807 120.570 -0.277 0.000 3.322 266 I HA 0.436 4.605 4.170 -0.001 0.000 0.296 266 I C 0.883 176.743 176.117 -0.428 0.000 1.101 266 I CA -0.421 60.610 61.300 -0.448 0.000 1.166 266 I CB 0.581 38.166 38.000 -0.691 0.000 1.475 266 I HN 0.510 nan 8.210 nan 0.000 0.665 267 L N 2.637 123.510 121.223 -0.583 0.000 2.888 267 L HA 0.255 4.594 4.340 -0.001 0.000 0.237 267 L C 1.652 178.169 176.870 -0.588 0.000 1.288 267 L CA 0.109 54.664 54.840 -0.475 0.000 1.110 267 L CB -0.029 41.837 42.059 -0.321 0.000 1.441 267 L HN 0.877 nan 8.230 nan 0.000 0.474 268 A N 0.239 122.765 122.820 -0.491 0.000 1.861 268 A HA 0.120 4.439 4.320 -0.001 0.000 0.212 268 A C -0.793 176.687 177.584 -0.173 0.000 1.199 268 A CA 0.436 52.254 52.037 -0.366 0.000 0.613 268 A CB -1.298 17.536 19.000 -0.277 0.000 0.846 268 A HN 0.254 nan 8.150 nan 0.000 0.446 269 P HA -0.031 nan 4.420 nan 0.000 0.277 269 P C 0.085 177.360 177.300 -0.041 0.000 1.436 269 P CA 0.640 63.697 63.100 -0.071 0.000 0.772 269 P CB -0.938 30.715 31.700 -0.078 0.000 1.637 270 L N -6.495 114.716 121.223 -0.021 0.000 5.075 270 L HA -0.372 3.967 4.340 -0.001 0.000 0.446 270 L C 0.802 177.691 176.870 0.031 0.000 1.069 270 L CA 1.575 56.434 54.840 0.032 0.000 0.993 270 L CB -2.786 39.294 42.059 0.035 0.000 1.846 270 L HN 0.377 nan 8.230 nan 0.000 0.798 271 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 271 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 271 Q CA 0.000 nan 55.803 nan 0.000 1.022 271 Q CB 0.000 nan 28.738 nan 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481