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 3gnd_1_S DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.896 174.900 -0.006 0.000 0.946 10 G CA 0.000 45.107 45.100 0.011 0.000 0.502 11 K N 0.480 120.885 120.400 0.009 0.000 2.259 11 K HA 0.533 4.853 4.320 0.001 0.000 0.249 11 K C -1.725 174.849 176.600 -0.044 0.000 0.942 11 K CA -0.944 55.304 56.287 -0.064 0.000 0.816 11 K CB 2.464 34.922 32.500 -0.069 0.000 1.155 11 K HN 0.045 nan 8.250 nan 0.000 0.428 12 D N 2.121 122.426 120.400 -0.157 0.000 2.446 12 D HA 0.217 4.858 4.640 0.001 0.000 0.251 12 D C -0.511 175.705 176.300 -0.141 0.000 1.137 12 D CA -0.494 53.465 54.000 -0.069 0.000 0.890 12 D CB 0.291 41.064 40.800 -0.045 0.000 1.071 12 D HN 0.346 nan 8.370 nan 0.000 0.528 13 F N 1.780 121.731 119.950 0.002 0.000 2.773 13 F HA 0.226 4.753 4.527 0.001 0.000 0.304 13 F C 1.446 177.247 175.800 0.003 0.000 1.129 13 F CA -0.283 57.718 58.000 0.002 0.000 1.378 13 F CB -0.108 38.892 39.000 0.001 0.000 1.095 13 F HN 0.291 nan 8.300 nan 0.000 0.565 14 R N 1.231 121.811 120.500 0.133 0.000 2.955 14 R HA -0.233 4.108 4.340 0.001 0.000 0.239 14 R C 1.031 177.387 176.300 0.093 0.000 0.848 14 R CA 0.725 56.877 56.100 0.086 0.000 0.586 14 R CB -1.273 29.056 30.300 0.048 0.000 1.098 14 R HN 0.432 nan 8.270 nan 0.000 0.499 15 T N -2.875 111.738 114.554 0.099 0.000 3.160 15 T HA -0.063 4.287 4.350 0.001 0.000 0.257 15 T C 0.937 175.662 174.700 0.043 0.000 1.147 15 T CA 0.783 62.925 62.100 0.069 0.000 1.064 15 T CB 0.012 68.909 68.868 0.047 0.000 0.949 15 T HN 0.576 nan 8.240 nan 0.000 0.526 16 D N 0.138 120.562 120.400 0.041 0.000 2.340 16 D HA 0.043 4.684 4.640 0.001 0.000 0.220 16 D C 0.869 177.186 176.300 0.027 0.000 1.039 16 D CA 0.104 54.121 54.000 0.029 0.000 0.866 16 D CB -0.100 40.715 40.800 0.025 0.000 0.913 16 D HN 0.548 nan 8.370 nan 0.000 0.523 17 Q N 0.879 120.699 119.800 0.033 0.000 2.616 17 Q HA 0.331 4.672 4.340 0.001 0.000 0.250 17 Q C -2.675 173.345 176.000 0.032 0.000 0.991 17 Q CA -1.932 53.889 55.803 0.029 0.000 0.707 17 Q CB 1.439 30.194 28.738 0.029 0.000 1.247 17 Q HN -0.057 nan 8.270 nan 0.000 0.491 18 P HA -0.055 nan 4.420 nan 0.000 0.269 18 P C -0.989 176.329 177.300 0.030 0.000 1.209 18 P CA -0.183 62.934 63.100 0.028 0.000 0.776 18 P CB 0.553 32.266 31.700 0.022 0.000 0.876 19 Q N 2.074 121.894 119.800 0.032 0.000 2.337 19 Q HA 0.121 4.462 4.340 0.001 0.000 0.270 19 Q C -0.729 175.289 176.000 0.030 0.000 1.002 19 Q CA 0.282 56.105 55.803 0.033 0.000 0.888 19 Q CB 0.380 29.140 28.738 0.036 0.000 1.222 19 Q HN 0.296 nan 8.270 nan 0.000 0.400 20 K N 3.062 123.481 120.400 0.032 0.000 2.378 20 K HA 0.357 4.678 4.320 0.001 0.000 0.252 20 K C -1.137 175.486 176.600 0.038 0.000 0.931 20 K CA -0.969 55.337 56.287 0.032 0.000 0.794 20 K CB 1.374 33.891 32.500 0.029 0.000 1.181 20 K HN 0.618 nan 8.250 nan 0.000 0.425 21 N N 2.172 120.896 118.700 0.040 0.000 2.513 21 N HA 0.126 4.867 4.740 0.001 0.000 0.268 21 N C -0.318 175.224 175.510 0.054 0.000 1.180 21 N CA 0.128 53.208 53.050 0.050 0.000 0.948 21 N CB 0.435 38.951 38.487 0.048 0.000 1.083 21 N HN 0.411 nan 8.380 nan 0.000 0.455 22 I N 3.507 124.118 120.570 0.067 0.000 2.352 22 I HA 0.162 4.333 4.170 0.001 0.000 0.290 22 I C -1.572 174.599 176.117 0.089 0.000 1.036 22 I CA -1.591 59.752 61.300 0.071 0.000 1.336 22 I CB 0.460 38.507 38.000 0.078 0.000 1.407 22 I HN 0.261 nan 8.210 nan 0.000 0.497 23 P HA 0.102 nan 4.420 nan 0.000 0.271 23 P C -0.905 176.474 177.300 0.132 0.000 1.218 23 P CA -0.184 62.967 63.100 0.086 0.000 0.780 23 P CB 0.395 32.120 31.700 0.043 0.000 0.901 24 F N 2.096 122.032 119.950 -0.023 0.000 2.361 24 F HA 0.259 4.786 4.527 0.001 0.000 0.364 24 F C 1.298 177.071 175.800 -0.046 0.000 1.120 24 F CA -0.258 57.718 58.000 -0.041 0.000 1.102 24 F CB 0.961 39.928 39.000 -0.055 0.000 1.183 24 F HN 0.331 nan 8.300 nan 0.000 0.476 25 T N 2.873 117.186 114.554 -0.403 0.000 3.044 25 T HA 0.112 4.463 4.350 0.001 0.000 0.250 25 T C 0.650 175.153 174.700 -0.329 0.000 1.081 25 T CA -0.182 61.758 62.100 -0.267 0.000 1.040 25 T CB -0.257 68.494 68.868 -0.196 0.000 0.962 25 T HN 0.379 nan 8.240 nan 0.000 0.506 26 L N 3.060 123.936 121.223 -0.578 0.000 2.628 26 L HA 0.169 4.510 4.340 0.001 0.000 0.274 26 L C 0.583 177.309 176.870 -0.240 0.000 1.209 26 L CA -0.033 54.550 54.840 -0.430 0.000 0.930 26 L CB -0.161 41.600 42.059 -0.496 0.000 1.183 26 L HN 0.208 nan 8.230 nan 0.000 0.492 27 K N 5.232 125.490 120.400 -0.236 0.000 2.441 27 K HA 0.033 4.354 4.320 0.001 0.000 0.273 27 K C 1.086 177.611 176.600 -0.125 0.000 1.090 27 K CA 0.969 57.155 56.287 -0.168 0.000 1.158 27 K CB -0.385 32.006 32.500 -0.181 0.000 0.847 27 K HN 1.040 nan 8.250 nan 0.000 0.483 28 G N 3.172 111.928 108.800 -0.073 0.000 2.179 28 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 28 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 28 G C 0.291 175.184 174.900 -0.011 0.000 1.010 28 G CA 0.248 45.322 45.100 -0.043 0.000 0.736 28 G HN 0.688 nan 8.290 nan 0.000 0.513 29 C N 0.269 119.590 119.300 0.034 0.000 2.849 29 C HA 0.611 5.071 4.460 0.001 0.000 0.271 29 C C 2.067 177.177 174.990 0.200 0.000 1.519 29 C CA -0.022 59.062 59.018 0.111 0.000 1.783 29 C CB -0.122 27.733 27.740 0.191 0.000 2.869 29 C HN 0.766 nan 8.230 nan 0.000 0.527 30 G N 0.196 109.079 108.800 0.137 0.000 3.141 30 G HA2 0.392 4.353 3.960 0.001 0.000 0.218 30 G HA3 0.392 4.353 3.960 0.001 0.000 0.218 30 G C 0.798 175.731 174.900 0.055 0.000 1.170 30 G CA 0.851 46.042 45.100 0.152 0.000 0.769 30 G HN 0.611 nan 8.290 nan 0.000 0.546 31 A N 0.417 123.248 122.820 0.019 0.000 2.795 31 A HA 0.689 5.010 4.320 0.001 0.000 0.282 31 A C -0.147 177.421 177.584 -0.027 0.000 0.964 31 A CA -0.353 51.680 52.037 -0.005 0.000 1.045 31 A CB 0.066 19.066 19.000 0.001 0.000 1.174 31 A HN 0.193 nan 8.150 nan 0.000 0.493 32 L N -0.498 120.687 121.223 -0.063 0.000 2.319 32 L HA 0.471 4.812 4.340 0.001 0.000 0.267 32 L C 0.017 176.829 176.870 -0.097 0.000 1.011 32 L CA -1.122 53.672 54.840 -0.077 0.000 0.818 32 L CB 1.455 43.456 42.059 -0.096 0.000 1.316 32 L HN 0.292 nan 8.230 nan 0.000 0.432 33 D N -0.146 120.223 120.400 -0.051 0.000 2.364 33 D HA -0.113 4.527 4.640 0.001 0.000 0.236 33 D C 0.539 176.829 176.300 -0.017 0.000 1.221 33 D CA 0.386 54.382 54.000 -0.006 0.000 0.891 33 D CB 0.787 41.604 40.800 0.028 0.000 1.190 33 D HN 0.410 nan 8.370 nan 0.000 0.449 34 W N 2.211 123.441 121.300 -0.116 0.000 2.317 34 W HA -0.145 4.515 4.660 0.001 0.000 0.318 34 W C 2.197 178.648 176.519 -0.113 0.000 1.227 34 W CA 2.111 59.379 57.345 -0.129 0.000 1.269 34 W CB -0.658 28.752 29.460 -0.084 0.000 1.155 34 W HN 0.570 nan 8.180 nan 0.000 0.484 35 G N 0.227 109.252 108.800 0.376 0.000 2.476 35 G HA2 -0.383 3.578 3.960 0.001 0.000 0.218 35 G HA3 -0.383 3.578 3.960 0.001 0.000 0.218 35 G C 1.476 176.362 174.900 -0.023 0.000 1.164 35 G CA 1.314 46.560 45.100 0.243 0.000 0.768 35 G HN 0.389 nan 8.290 nan 0.000 0.560 36 M N -0.082 119.487 119.600 -0.052 0.000 2.175 36 M HA -0.045 4.436 4.480 0.001 0.000 0.264 36 M C 2.774 178.979 176.300 -0.159 0.000 1.063 36 M CA 1.388 56.641 55.300 -0.078 0.000 1.119 36 M CB -0.076 32.491 32.600 -0.055 0.000 1.377 36 M HN 0.280 nan 8.290 nan 0.000 0.415 37 Q N -1.144 118.459 119.800 -0.329 0.000 2.124 37 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 37 Q C 2.157 177.909 176.000 -0.413 0.000 0.977 37 Q CA 1.739 57.219 55.803 -0.538 0.000 0.850 37 Q CB -0.250 27.797 28.738 -1.151 0.000 0.901 37 Q HN 0.555 nan 8.270 nan 0.000 0.429 38 S N 0.787 116.152 115.700 -0.558 0.000 2.348 38 S HA -0.169 4.302 4.470 0.001 0.000 0.221 38 S C 1.894 176.388 174.600 -0.177 0.000 1.033 38 S CA 1.112 59.008 58.200 -0.507 0.000 1.010 38 S CB 0.001 62.787 63.200 -0.690 0.000 0.891 38 S HN 0.289 nan 8.310 nan 0.000 0.442 39 R N 0.350 120.787 120.500 -0.105 0.000 2.105 39 R HA -0.004 4.337 4.340 0.001 0.000 0.239 39 R C 2.393 178.699 176.300 0.009 0.000 1.135 39 R CA 1.552 57.633 56.100 -0.032 0.000 0.967 39 R CB -0.573 29.717 30.300 -0.015 0.000 0.861 39 R HN 0.423 nan 8.270 nan 0.000 0.442 40 L N 0.161 121.412 121.223 0.048 0.000 2.141 40 L HA -0.120 4.220 4.340 0.001 0.000 0.209 40 L C 2.141 179.147 176.870 0.227 0.000 1.094 40 L CA 1.019 55.969 54.840 0.183 0.000 0.763 40 L CB -0.190 42.014 42.059 0.240 0.000 0.908 40 L HN 0.125 nan 8.230 nan 0.000 0.437 41 S N -0.699 115.095 115.700 0.156 0.000 2.453 41 S HA -0.035 4.435 4.470 0.001 0.000 0.231 41 S C 1.938 176.576 174.600 0.063 0.000 1.005 41 S CA 0.566 58.851 58.200 0.141 0.000 0.949 41 S CB -0.092 63.177 63.200 0.115 0.000 0.774 41 S HN 0.364 nan 8.310 nan 0.000 0.510 42 R N 0.520 121.034 120.500 0.023 0.000 2.148 42 R HA 0.113 4.453 4.340 0.001 0.000 0.227 42 R C 1.784 178.060 176.300 -0.041 0.000 1.103 42 R CA 0.967 57.062 56.100 -0.007 0.000 0.983 42 R CB -0.278 30.012 30.300 -0.016 0.000 0.874 42 R HN 0.419 nan 8.270 nan 0.000 0.451 43 I N -0.614 119.912 120.570 -0.074 0.000 2.385 43 I HA -0.070 4.100 4.170 0.001 0.000 0.244 43 I C 0.143 176.031 176.117 -0.382 0.000 1.089 43 I CA 0.583 61.718 61.300 -0.274 0.000 1.410 43 I CB 0.183 37.933 38.000 -0.416 0.000 1.117 43 I HN -0.100 nan 8.210 nan 0.000 0.429 44 F N 2.191 122.149 119.950 0.013 0.000 2.334 44 F HA 0.245 4.773 4.527 0.001 0.000 0.367 44 F C 0.604 176.408 175.800 0.007 0.000 1.115 44 F CA -0.978 57.027 58.000 0.009 0.000 1.116 44 F CB -0.138 38.849 39.000 -0.023 0.000 1.230 44 F HN -0.026 nan 8.300 nan 0.000 0.484 45 N N 5.744 124.545 118.700 0.167 0.000 2.236 45 N HA -0.091 4.649 4.740 0.001 0.000 0.274 45 N C -1.713 173.842 175.510 0.075 0.000 1.339 45 N CA -0.826 52.283 53.050 0.099 0.000 0.845 45 N CB 0.934 39.480 38.487 0.097 0.000 1.091 45 N HN 0.224 nan 8.380 nan 0.000 0.489 46 P HA -0.154 nan 4.420 nan 0.000 0.218 46 P C 1.035 178.319 177.300 -0.027 0.000 1.148 46 P CA 1.372 64.458 63.100 -0.022 0.000 0.822 46 P CB 0.335 32.033 31.700 -0.004 0.000 0.784 47 K N -0.605 119.797 120.400 0.003 0.000 1.973 47 K HA -0.068 4.253 4.320 0.001 0.000 0.210 47 K C 2.156 178.767 176.600 0.019 0.000 1.045 47 K CA 2.315 58.607 56.287 0.009 0.000 0.937 47 K CB -1.754 30.759 32.500 0.021 0.000 0.721 47 K HN 0.298 nan 8.250 nan 0.000 0.438 48 T N -2.661 111.928 114.554 0.058 0.000 3.054 48 T HA 0.129 4.479 4.350 0.001 0.000 0.259 48 T C 1.469 176.194 174.700 0.041 0.000 1.092 48 T CA 1.087 63.233 62.100 0.077 0.000 1.121 48 T CB 0.034 69.017 68.868 0.193 0.000 0.912 48 T HN 0.419 nan 8.240 nan 0.000 0.489 49 G N 1.220 110.049 108.800 0.048 0.000 2.162 49 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 49 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 49 G C -0.028 174.935 174.900 0.105 0.000 0.976 49 G CA 0.539 45.646 45.100 0.011 0.000 0.655 49 G HN 0.739 nan 8.290 nan 0.000 0.533 50 K N -1.113 119.387 120.400 0.167 0.000 2.331 50 K HA 0.828 5.149 4.320 0.001 0.000 0.238 50 K C -0.629 176.072 176.600 0.169 0.000 1.058 50 K CA -0.389 55.989 56.287 0.151 0.000 0.871 50 K CB 2.114 34.544 32.500 -0.117 0.000 1.292 50 K HN 0.128 nan 8.250 nan 0.000 0.470 51 T N -0.062 114.494 114.554 0.004 0.000 2.982 51 T HA 0.349 4.700 4.350 0.001 0.000 0.321 51 T C -1.820 172.832 174.700 -0.080 0.000 1.229 51 T CA -0.612 61.458 62.100 -0.050 0.000 1.044 51 T CB 1.303 69.981 68.868 -0.316 0.000 1.184 51 T HN 0.178 nan 8.240 nan 0.000 0.477 52 V N 5.819 125.745 119.914 0.018 0.000 2.311 52 V HA 0.505 4.626 4.120 0.001 0.000 0.275 52 V C 0.130 176.245 176.094 0.035 0.000 1.022 52 V CA -0.603 61.710 62.300 0.022 0.000 0.830 52 V CB 1.066 32.938 31.823 0.082 0.000 1.012 52 V HN 0.888 nan 8.190 nan 0.000 0.452 53 M N 5.766 125.375 119.600 0.016 0.000 2.149 53 M HA 0.539 5.019 4.480 0.001 0.000 0.342 53 M C -1.130 175.232 176.300 0.103 0.000 1.068 53 M CA -0.960 54.357 55.300 0.028 0.000 0.991 53 M CB 1.477 34.059 32.600 -0.029 0.000 1.596 53 M HN 0.584 nan 8.290 nan 0.000 0.439 54 L N 5.778 127.109 121.223 0.180 0.000 2.261 54 L HA 0.639 4.979 4.340 0.001 0.000 0.289 54 L C -0.778 176.340 176.870 0.413 0.000 1.059 54 L CA 0.129 55.154 54.840 0.308 0.000 0.816 54 L CB 0.702 42.989 42.059 0.380 0.000 1.191 54 L HN 0.729 nan 8.230 nan 0.000 0.431 55 A N 5.612 128.675 122.820 0.404 0.000 2.276 55 A HA 0.648 4.968 4.320 0.001 0.000 0.316 55 A C -0.524 177.458 177.584 0.663 0.000 1.229 55 A CA -0.478 51.762 52.037 0.338 0.000 0.851 55 A CB -0.060 19.062 19.000 0.203 0.000 1.165 55 A HN 0.812 nan 8.150 nan 0.000 0.513 56 F N 1.152 121.296 119.950 0.323 0.000 2.556 56 F HA 0.300 4.828 4.527 0.001 0.000 0.384 56 F C 0.254 176.223 175.800 0.281 0.000 1.493 56 F CA -0.845 57.371 58.000 0.360 0.000 1.119 56 F CB 0.521 39.622 39.000 0.168 0.000 1.280 56 F HN 0.418 nan 8.300 nan 0.000 0.525 57 D N -1.054 119.422 120.400 0.126 0.000 2.349 57 D HA -0.079 4.561 4.640 0.001 0.000 0.214 57 D C 1.337 177.800 176.300 0.271 0.000 1.063 57 D CA 0.218 54.276 54.000 0.096 0.000 0.847 57 D CB -0.768 40.029 40.800 -0.006 0.000 0.933 57 D HN 0.531 nan 8.370 nan 0.000 0.513 58 H N 1.124 120.311 119.070 0.195 0.000 2.431 58 H HA -0.096 4.460 4.556 0.001 0.000 0.297 58 H C 2.125 177.358 175.328 -0.159 0.000 1.115 58 H CA 1.421 57.502 56.048 0.054 0.000 1.277 58 H CB -0.328 29.472 29.762 0.063 0.000 1.372 58 H HN 0.365 nan 8.280 nan 0.000 0.516 59 G N 1.295 110.155 108.800 0.099 0.000 2.501 59 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 59 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 59 G C 1.519 176.424 174.900 0.009 0.000 1.114 59 G CA 0.773 45.872 45.100 -0.001 0.000 0.757 59 G HN 0.671 nan 8.290 nan 0.000 0.559 60 Y N 0.742 121.077 120.300 0.059 0.000 2.315 60 Y HA 0.013 4.564 4.550 0.001 0.000 0.288 60 Y C 1.773 177.802 175.900 0.215 0.000 1.154 60 Y CA 1.185 59.364 58.100 0.131 0.000 1.229 60 Y CB -0.508 38.047 38.460 0.159 0.000 0.980 60 Y HN 0.302 nan 8.280 nan 0.000 0.540 61 F N -1.623 118.081 119.950 -0.410 0.000 2.856 61 F HA 0.440 4.968 4.527 0.001 0.000 0.338 61 F C 1.095 176.804 175.800 -0.151 0.000 1.100 61 F CA -0.511 57.324 58.000 -0.275 0.000 1.150 61 F CB -0.118 38.636 39.000 -0.409 0.000 1.101 61 F HN -0.038 nan 8.300 nan 0.000 0.548 62 Q N 1.459 120.845 119.800 -0.690 0.000 2.246 62 Q HA 0.417 4.757 4.340 0.001 0.000 0.222 62 Q C 1.197 177.071 176.000 -0.210 0.000 0.851 62 Q CA 0.184 55.693 55.803 -0.490 0.000 0.945 62 Q CB 1.278 29.646 28.738 -0.618 0.000 1.122 62 Q HN 0.576 nan 8.270 nan 0.000 0.508 63 G N 2.396 111.115 108.800 -0.136 0.000 2.645 63 G HA2 -0.239 3.721 3.960 0.001 0.000 0.246 63 G HA3 -0.239 3.721 3.960 0.001 0.000 0.246 63 G C -2.519 172.344 174.900 -0.061 0.000 1.322 63 G CA -0.797 44.265 45.100 -0.063 0.000 0.898 63 G HN 0.109 nan 8.290 nan 0.000 0.573 64 P HA 0.317 nan 4.420 nan 0.000 0.259 64 P C 0.442 177.709 177.300 -0.054 0.000 1.635 64 P CA 0.544 63.618 63.100 -0.042 0.000 1.199 64 P CB 0.345 32.026 31.700 -0.030 0.000 1.850 65 T N 2.238 116.751 114.554 -0.069 0.000 2.856 65 T HA 0.099 4.450 4.350 0.001 0.000 0.306 65 T C 0.275 174.942 174.700 -0.055 0.000 1.062 65 T CA 0.019 62.081 62.100 -0.064 0.000 1.083 65 T CB -0.026 68.800 68.868 -0.070 0.000 0.984 65 T HN 0.155 nan 8.240 nan 0.000 0.542 66 T N 3.366 117.911 114.554 -0.016 0.000 2.867 66 T HA 0.413 4.763 4.350 0.001 0.000 0.297 66 T C 1.440 176.163 174.700 0.039 0.000 0.989 66 T CA 0.841 62.946 62.100 0.007 0.000 1.159 66 T CB 0.082 68.967 68.868 0.029 0.000 0.928 66 T HN 1.082 nan 8.240 nan 0.000 0.538 67 G N 2.761 111.560 108.800 -0.001 0.000 2.258 67 G HA2 -0.217 3.743 3.960 0.001 0.000 0.233 67 G HA3 -0.217 3.743 3.960 0.001 0.000 0.233 67 G C 0.543 175.281 174.900 -0.271 0.000 1.006 67 G CA -0.014 45.081 45.100 -0.008 0.000 0.620 67 G HN 0.658 nan 8.290 nan 0.000 0.511 68 L N 0.621 121.661 121.223 -0.304 0.000 3.066 68 L HA 0.375 4.716 4.340 0.001 0.000 0.265 68 L C 1.824 178.603 176.870 -0.152 0.000 1.232 68 L CA -0.004 54.642 54.840 -0.323 0.000 1.031 68 L CB 0.546 42.381 42.059 -0.374 0.000 1.379 68 L HN 0.121 nan 8.230 nan 0.000 0.563 69 E N 0.784 120.918 120.200 -0.111 0.000 2.058 69 E HA -0.073 4.278 4.350 0.001 0.000 0.194 69 E C 0.591 177.155 176.600 -0.060 0.000 0.997 69 E CA 1.106 57.465 56.400 -0.067 0.000 0.801 69 E CB 0.146 29.815 29.700 -0.051 0.000 0.746 69 E HN 0.131 nan 8.360 nan 0.000 0.450 70 R N 0.946 121.400 120.500 -0.077 0.000 2.477 70 R HA 0.206 4.546 4.340 0.001 0.000 0.285 70 R C 0.525 176.767 176.300 -0.096 0.000 1.415 70 R CA -0.194 55.866 56.100 -0.067 0.000 1.446 70 R CB 0.407 30.673 30.300 -0.057 0.000 1.110 70 R HN 0.130 nan 8.270 nan 0.000 0.590 71 I N 1.406 121.925 120.570 -0.086 0.000 2.194 71 I HA -0.338 3.833 4.170 0.001 0.000 0.246 71 I C 1.909 177.956 176.117 -0.117 0.000 1.093 71 I CA 1.751 62.981 61.300 -0.117 0.000 1.355 71 I CB -0.637 37.365 38.000 0.002 0.000 1.046 71 I HN 0.437 nan 8.210 nan 0.000 0.413 72 D N 0.567 120.939 120.400 -0.048 0.000 2.263 72 D HA -0.182 4.458 4.640 0.001 0.000 0.208 72 D C 1.988 178.240 176.300 -0.080 0.000 0.971 72 D CA 1.286 55.267 54.000 -0.032 0.000 0.867 72 D CB -0.225 40.576 40.800 0.001 0.000 0.929 72 D HN 0.426 nan 8.370 nan 0.000 0.492 73 I N -0.308 120.202 120.570 -0.100 0.000 3.366 73 I HA -0.032 4.138 4.170 0.001 0.000 0.267 73 I C 1.673 177.708 176.117 -0.138 0.000 1.149 73 I CA 0.014 61.254 61.300 -0.101 0.000 1.436 73 I CB 0.055 38.012 38.000 -0.071 0.000 1.379 73 I HN -0.191 nan 8.210 nan 0.000 0.460 74 N N 1.028 119.639 118.700 -0.148 0.000 2.250 74 N HA 0.006 4.746 4.740 0.001 0.000 0.181 74 N C 1.657 177.030 175.510 -0.229 0.000 1.017 74 N CA 1.224 54.181 53.050 -0.154 0.000 0.866 74 N CB 0.098 38.511 38.487 -0.122 0.000 0.985 74 N HN 0.196 nan 8.380 nan 0.000 0.429 75 I N 0.581 120.946 120.570 -0.342 0.000 2.852 75 I HA 0.145 4.316 4.170 0.001 0.000 0.264 75 I C 2.149 177.691 176.117 -0.959 0.000 1.179 75 I CA 0.170 61.150 61.300 -0.534 0.000 1.480 75 I CB -1.480 36.146 38.000 -0.624 0.000 1.111 75 I HN -0.062 nan 8.210 nan 0.000 0.441 76 A N 2.637 124.949 122.820 -0.846 0.000 1.884 76 A HA -0.161 4.160 4.320 0.001 0.000 0.219 76 A C -0.068 177.032 177.584 -0.808 0.000 1.197 76 A CA 2.075 53.499 52.037 -1.021 0.000 0.637 76 A CB -2.205 16.585 19.000 -0.349 0.000 0.827 76 A HN 0.296 nan 8.150 nan 0.000 0.450 77 P HA -0.034 nan 4.420 nan 0.000 0.231 77 P C 0.989 178.231 177.300 -0.097 0.000 1.158 77 P CA 0.689 63.677 63.100 -0.187 0.000 0.763 77 P CB -0.064 31.573 31.700 -0.105 0.000 0.805 78 L N -3.374 117.707 121.223 -0.236 0.000 2.354 78 L HA 0.042 4.382 4.340 0.001 0.000 0.212 78 L C 1.941 178.876 176.870 0.109 0.000 1.091 78 L CA 0.322 55.160 54.840 -0.004 0.000 0.828 78 L CB -0.740 41.288 42.059 -0.052 0.000 0.973 78 L HN -0.112 nan 8.230 nan 0.000 0.461 79 F N 1.834 121.801 119.950 0.028 0.000 2.063 79 F HA -0.326 4.202 4.527 0.001 0.000 0.298 79 F C 2.612 178.417 175.800 0.008 0.000 1.105 79 F CA 1.813 59.829 58.000 0.026 0.000 1.215 79 F CB -1.231 37.772 39.000 0.005 0.000 0.972 79 F HN 0.304 nan 8.300 nan 0.000 0.483 80 E N -0.817 119.451 120.200 0.114 0.000 2.209 80 E HA -0.229 4.121 4.350 0.001 0.000 0.196 80 E C 1.418 177.922 176.600 -0.162 0.000 0.993 80 E CA 1.778 58.130 56.400 -0.080 0.000 0.819 80 E CB -0.828 28.730 29.700 -0.238 0.000 0.745 80 E HN 0.540 nan 8.360 nan 0.000 0.477 81 H N 0.600 119.728 119.070 0.097 0.000 2.543 81 H HA 0.396 4.952 4.556 0.001 0.000 0.269 81 H C 0.317 175.706 175.328 0.102 0.000 1.005 81 H CA 0.577 56.677 56.048 0.086 0.000 1.146 81 H CB 0.206 30.012 29.762 0.073 0.000 1.353 81 H HN 0.230 nan 8.280 nan 0.000 0.595 82 A N 0.538 123.472 122.820 0.189 0.000 2.337 82 A HA 0.273 4.593 4.320 0.001 0.000 0.331 82 A C 0.395 178.046 177.584 0.112 0.000 1.137 82 A CA -0.703 51.436 52.037 0.169 0.000 0.807 82 A CB 1.325 20.452 19.000 0.211 0.000 1.250 82 A HN -0.025 nan 8.150 nan 0.000 0.468 83 D N -0.240 120.216 120.400 0.093 0.000 2.123 83 D HA 0.061 4.701 4.640 0.001 0.000 0.200 83 D C 0.569 176.878 176.300 0.016 0.000 0.976 83 D CA 2.031 56.059 54.000 0.047 0.000 0.831 83 D CB 0.208 41.042 40.800 0.056 0.000 0.974 83 D HN 0.401 nan 8.370 nan 0.000 0.469 84 V N 0.111 120.037 119.914 0.020 0.000 3.012 84 V HA 0.382 4.503 4.120 0.001 0.000 0.307 84 V C -1.721 174.400 176.094 0.046 0.000 1.166 84 V CA -0.915 61.382 62.300 -0.004 0.000 0.974 84 V CB 2.051 33.828 31.823 -0.076 0.000 1.040 84 V HN -0.083 nan 8.190 nan 0.000 0.428 85 L N 5.953 127.195 121.223 0.031 0.000 2.309 85 L HA 0.662 5.002 4.340 0.001 0.000 0.282 85 L C -0.214 176.609 176.870 -0.079 0.000 1.036 85 L CA -0.456 54.433 54.840 0.083 0.000 0.806 85 L CB 1.662 43.767 42.059 0.078 0.000 1.220 85 L HN 0.785 nan 8.230 nan 0.000 0.429 86 M N 5.001 124.498 119.600 -0.171 0.000 2.253 86 M HA 0.647 5.128 4.480 0.001 0.000 0.314 86 M C -0.825 175.093 176.300 -0.635 0.000 1.019 86 M CA -0.158 54.966 55.300 -0.293 0.000 0.932 86 M CB 1.385 33.888 32.600 -0.162 0.000 1.606 86 M HN 0.941 nan 8.290 nan 0.000 0.430 87 C N 0.297 119.283 119.300 -0.524 0.000 3.253 87 C HA 0.836 5.297 4.460 0.001 0.000 0.362 87 C C 0.172 175.009 174.990 -0.255 0.000 1.487 87 C CA -0.148 58.547 59.018 -0.537 0.000 1.179 87 C CB 1.181 28.389 27.740 -0.885 0.000 1.660 87 C HN 0.996 nan 8.230 nan 0.000 0.438 88 T N -1.129 113.336 114.554 -0.149 0.000 2.847 88 T HA 0.447 4.798 4.350 0.001 0.000 0.279 88 T C 1.125 175.790 174.700 -0.059 0.000 0.984 88 T CA 0.088 62.138 62.100 -0.082 0.000 0.988 88 T CB 0.836 69.699 68.868 -0.008 0.000 1.040 88 T HN 1.167 nan 8.240 nan 0.000 0.528 89 R N 0.372 120.845 120.500 -0.045 0.000 2.148 89 R HA 0.085 4.426 4.340 0.001 0.000 0.227 89 R C 2.230 178.529 176.300 -0.003 0.000 1.103 89 R CA 1.205 57.288 56.100 -0.028 0.000 0.983 89 R CB -1.203 29.080 30.300 -0.027 0.000 0.874 89 R HN 0.708 nan 8.270 nan 0.000 0.451 90 G N 2.140 110.947 108.800 0.011 0.000 2.433 90 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 90 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 90 G C 1.464 176.390 174.900 0.044 0.000 1.186 90 G CA 0.720 45.838 45.100 0.029 0.000 0.779 90 G HN 0.154 nan 8.290 nan 0.000 0.543 91 I N 0.420 121.026 120.570 0.060 0.000 2.252 91 I HA -0.040 4.130 4.170 0.001 0.000 0.245 91 I C 2.677 178.853 176.117 0.098 0.000 1.102 91 I CA 0.602 61.964 61.300 0.104 0.000 1.385 91 I CB -0.982 37.116 38.000 0.165 0.000 1.064 91 I HN 0.122 nan 8.210 nan 0.000 0.414 92 L N 1.202 122.454 121.223 0.049 0.000 1.971 92 L HA -0.223 4.117 4.340 0.001 0.000 0.215 92 L C 2.757 179.642 176.870 0.024 0.000 1.072 92 L CA 1.977 56.830 54.840 0.022 0.000 0.758 92 L CB -0.602 41.441 42.059 -0.026 0.000 0.889 92 L HN 0.117 nan 8.230 nan 0.000 0.433 93 R N -0.936 119.576 120.500 0.020 0.000 2.092 93 R HA -0.102 4.238 4.340 0.001 0.000 0.231 93 R C 2.359 178.677 176.300 0.031 0.000 1.119 93 R CA 1.502 57.613 56.100 0.018 0.000 0.970 93 R CB -0.408 29.900 30.300 0.013 0.000 0.864 93 R HN 0.667 nan 8.270 nan 0.000 0.440 94 S N -0.062 115.663 115.700 0.043 0.000 2.377 94 S HA -0.060 4.411 4.470 0.001 0.000 0.223 94 S C 1.880 176.514 174.600 0.057 0.000 1.030 94 S CA 1.014 59.241 58.200 0.046 0.000 0.970 94 S CB 0.059 63.288 63.200 0.047 0.000 0.830 94 S HN 0.252 nan 8.310 nan 0.000 0.473 95 V N -2.056 117.907 119.914 0.082 0.000 3.382 95 V HA 0.533 4.654 4.120 0.001 0.000 0.296 95 V C -0.054 176.133 176.094 0.154 0.000 1.529 95 V CA -0.535 61.828 62.300 0.105 0.000 1.048 95 V CB 0.269 32.156 31.823 0.107 0.000 0.878 95 V HN 0.233 nan 8.190 nan 0.000 0.442 96 V N 4.011 123.999 119.914 0.123 0.000 2.368 96 V HA 0.444 4.565 4.120 0.001 0.000 0.266 96 V C -2.286 173.829 176.094 0.034 0.000 1.045 96 V CA -1.422 60.918 62.300 0.067 0.000 0.899 96 V CB 0.926 32.703 31.823 -0.076 0.000 1.006 96 V HN 0.363 nan 8.190 nan 0.000 0.470 97 P HA 0.228 nan 4.420 nan 0.000 0.271 97 P C -2.108 175.197 177.300 0.008 0.000 1.226 97 P CA -1.514 61.615 63.100 0.048 0.000 0.765 97 P CB 0.430 32.177 31.700 0.078 0.000 0.835 98 P HA -0.219 nan 4.420 nan 0.000 0.217 98 P C 1.147 178.444 177.300 -0.004 0.000 1.148 98 P CA 1.583 64.677 63.100 -0.010 0.000 0.828 98 P CB -0.304 31.394 31.700 -0.002 0.000 0.783 99 A N -1.101 121.724 122.820 0.010 0.000 2.178 99 A HA -0.132 4.188 4.320 0.001 0.000 0.218 99 A C 2.019 179.614 177.584 0.018 0.000 1.157 99 A CA 1.660 53.706 52.037 0.014 0.000 0.689 99 A CB -1.745 17.268 19.000 0.021 0.000 0.787 99 A HN 0.167 nan 8.150 nan 0.000 0.465 100 T N 0.457 115.021 114.554 0.016 0.000 2.897 100 T HA -0.161 4.189 4.350 0.001 0.000 0.271 100 T C 1.061 175.765 174.700 0.006 0.000 1.084 100 T CA 1.197 63.312 62.100 0.025 0.000 1.123 100 T CB -0.473 68.377 68.868 -0.029 0.000 0.865 100 T HN 0.685 nan 8.240 nan 0.000 0.496 101 N N 1.000 119.695 118.700 -0.008 0.000 2.714 101 N HA -0.171 4.569 4.740 0.001 0.000 0.252 101 N C -0.537 174.967 175.510 -0.010 0.000 1.014 101 N CA 0.476 53.522 53.050 -0.007 0.000 0.735 101 N CB -0.646 37.842 38.487 0.002 0.000 0.924 101 N HN 0.273 nan 8.380 nan 0.000 0.540 102 R N 0.258 120.743 120.500 -0.026 0.000 2.621 102 R HA 0.607 4.947 4.340 0.001 0.000 0.292 102 R C -2.444 173.834 176.300 -0.038 0.000 0.969 102 R CA -1.932 54.154 56.100 -0.023 0.000 0.887 102 R CB 1.059 31.348 30.300 -0.019 0.000 1.180 102 R HN -0.004 nan 8.270 nan 0.000 0.450 103 P HA 0.069 nan 4.420 nan 0.000 0.268 103 P C -0.818 176.449 177.300 -0.056 0.000 1.204 103 P CA -0.340 62.735 63.100 -0.042 0.000 0.768 103 P CB 0.665 32.339 31.700 -0.044 0.000 0.842 104 V N 1.060 120.935 119.914 -0.065 0.000 2.667 104 V HA 0.622 4.743 4.120 0.001 0.000 0.308 104 V C -0.507 175.535 176.094 -0.087 0.000 1.048 104 V CA -0.916 61.334 62.300 -0.084 0.000 0.928 104 V CB 2.184 33.950 31.823 -0.094 0.000 1.004 104 V HN 0.199 nan 8.190 nan 0.000 0.444 105 V N 5.505 125.355 119.914 -0.106 0.000 2.350 105 V HA 0.412 4.532 4.120 0.001 0.000 0.285 105 V C 0.063 176.081 176.094 -0.126 0.000 1.014 105 V CA -0.433 61.805 62.300 -0.104 0.000 0.831 105 V CB 1.238 33.000 31.823 -0.103 0.000 1.000 105 V HN 0.826 nan 8.190 nan 0.000 0.433 106 L N 4.666 125.822 121.223 -0.112 0.000 2.360 106 L HA 0.435 4.775 4.340 0.001 0.000 0.276 106 L C 0.770 177.556 176.870 -0.141 0.000 1.121 106 L CA -0.474 54.291 54.840 -0.125 0.000 0.845 106 L CB 0.658 42.659 42.059 -0.097 0.000 1.143 106 L HN 0.595 nan 8.230 nan 0.000 0.452 107 R N 3.776 124.170 120.500 -0.177 0.000 2.458 107 R HA 0.124 4.465 4.340 0.001 0.000 0.303 107 R C 0.089 176.262 176.300 -0.212 0.000 1.013 107 R CA 0.500 56.460 56.100 -0.234 0.000 1.026 107 R CB 0.500 30.616 30.300 -0.308 0.000 0.948 107 R HN 0.672 nan 8.270 nan 0.000 0.417 108 A N 3.373 126.075 122.820 -0.196 0.000 2.631 108 A HA 0.307 4.628 4.320 0.001 0.000 0.294 108 A C -0.514 176.985 177.584 -0.142 0.000 1.156 108 A CA 0.136 52.088 52.037 -0.142 0.000 0.963 108 A CB -0.156 18.785 19.000 -0.098 0.000 1.202 108 A HN 0.795 nan 8.150 nan 0.000 0.523 109 S N -2.049 113.518 115.700 -0.221 0.000 2.661 109 S HA 0.963 5.433 4.470 0.001 0.000 0.285 109 S C 0.022 174.516 174.600 -0.177 0.000 1.138 109 S CA -0.200 57.909 58.200 -0.151 0.000 0.855 109 S CB 1.751 64.892 63.200 -0.097 0.000 1.136 109 S HN 1.729 nan 8.310 nan 0.000 0.484 110 G N -0.597 108.218 108.800 0.026 0.000 2.404 110 G HA2 0.576 4.537 3.960 0.001 0.000 0.253 110 G HA3 0.576 4.537 3.960 0.001 0.000 0.253 110 G C 0.085 175.065 174.900 0.135 0.000 1.253 110 G CA 0.503 45.725 45.100 0.204 0.000 0.917 110 G HN 2.203 nan 8.290 nan 0.000 0.480 111 A N -1.085 121.815 122.820 0.133 0.000 3.080 111 A HA -0.088 4.232 4.320 0.001 0.000 0.254 111 A C 0.522 178.125 177.584 0.032 0.000 1.277 111 A CA 2.179 54.253 52.037 0.062 0.000 1.065 111 A CB -2.476 16.535 19.000 0.017 0.000 1.160 111 A HN 2.537 nan 8.150 nan 0.000 0.886 112 N N -0.043 118.698 118.700 0.068 0.000 2.525 112 N HA 0.822 5.563 4.740 0.001 0.000 0.288 112 N C -0.389 175.181 175.510 0.101 0.000 1.242 112 N CA 0.164 53.224 53.050 0.015 0.000 0.905 112 N CB 1.613 40.054 38.487 -0.077 0.000 1.258 112 N HN 1.316 nan 8.380 nan 0.000 0.551 113 S N -2.006 113.752 115.700 0.097 0.000 2.588 113 S HA 0.321 4.791 4.470 0.001 0.000 0.269 113 S C 0.838 175.549 174.600 0.185 0.000 1.157 113 S CA -0.842 57.462 58.200 0.174 0.000 0.824 113 S CB 0.075 63.332 63.200 0.095 0.000 1.126 113 S HN 0.651 nan 8.310 nan 0.000 0.464 114 I N -0.740 119.946 120.570 0.193 0.000 3.083 114 I HA 0.139 4.310 4.170 0.001 0.000 0.273 114 I C 1.020 177.185 176.117 0.079 0.000 1.297 114 I CA 0.837 62.226 61.300 0.149 0.000 1.452 114 I CB -0.595 37.459 38.000 0.089 0.000 1.078 114 I HN 0.532 nan 8.210 nan 0.000 0.484 115 L N 0.916 122.175 121.223 0.060 0.000 2.592 115 L HA 0.422 4.762 4.340 0.001 0.000 0.227 115 L C 1.148 178.037 176.870 0.032 0.000 1.127 115 L CA 0.090 54.953 54.840 0.039 0.000 0.884 115 L CB -0.158 41.919 42.059 0.030 0.000 1.065 115 L HN 0.451 nan 8.230 nan 0.000 0.457 116 A N -0.430 122.409 122.820 0.032 0.000 2.681 116 A HA 0.466 4.787 4.320 0.001 0.000 0.278 116 A C -0.901 176.685 177.584 0.003 0.000 1.272 116 A CA -0.453 51.594 52.037 0.016 0.000 0.750 116 A CB 0.652 19.655 19.000 0.004 0.000 1.351 116 A HN 0.008 nan 8.150 nan 0.000 0.514 117 E N -0.070 120.127 120.200 -0.004 0.000 2.415 117 E HA 0.164 4.515 4.350 0.001 0.000 0.260 117 E C 0.574 177.110 176.600 -0.106 0.000 1.016 117 E CA -0.057 56.336 56.400 -0.011 0.000 0.924 117 E CB 0.489 30.243 29.700 0.090 0.000 0.961 117 E HN 0.607 nan 8.360 nan 0.000 0.459 118 L N 3.979 125.119 121.223 -0.137 0.000 2.131 118 L HA -0.120 4.221 4.340 0.001 0.000 0.210 118 L C 1.708 178.248 176.870 -0.550 0.000 1.092 118 L CA 2.258 56.941 54.840 -0.261 0.000 0.759 118 L CB -0.371 41.580 42.059 -0.181 0.000 0.903 118 L HN 0.657 nan 8.230 nan 0.000 0.435 119 S N -1.586 113.740 115.700 -0.623 0.000 2.631 119 S HA 0.049 4.520 4.470 0.001 0.000 0.217 119 S C 1.029 175.358 174.600 -0.450 0.000 0.958 119 S CA -0.119 57.436 58.200 -1.074 0.000 0.920 119 S CB -0.881 61.922 63.200 -0.663 0.000 0.776 119 S HN 0.481 nan 8.310 nan 0.000 0.517 120 N N 2.981 121.416 118.700 -0.442 0.000 3.245 120 N HA 0.178 4.919 4.740 0.001 0.000 0.296 120 N C -0.823 174.487 175.510 -0.334 0.000 1.254 120 N CA -0.003 52.640 53.050 -0.679 0.000 1.190 120 N CB -0.165 37.817 38.487 -0.841 0.000 1.460 120 N HN 0.549 nan 8.380 nan 0.000 0.538 121 E N 0.089 120.201 120.200 -0.146 0.000 2.214 121 E HA 0.657 5.008 4.350 0.001 0.000 0.274 121 E C -0.756 175.839 176.600 -0.009 0.000 0.977 121 E CA -0.913 55.481 56.400 -0.010 0.000 0.827 121 E CB 1.657 31.438 29.700 0.135 0.000 1.130 121 E HN 0.437 nan 8.360 nan 0.000 0.394 122 A N 1.770 124.589 122.820 -0.002 0.000 2.344 122 A HA 0.526 4.847 4.320 0.001 0.000 0.307 122 A C -0.550 177.033 177.584 -0.003 0.000 1.151 122 A CA -0.684 51.352 52.037 -0.002 0.000 0.842 122 A CB 1.003 19.998 19.000 -0.008 0.000 1.350 122 A HN 0.391 nan 8.150 nan 0.000 0.459 123 V N 0.967 120.876 119.914 -0.009 0.000 2.529 123 V HA 0.305 4.425 4.120 0.001 0.000 0.292 123 V C 1.273 177.354 176.094 -0.022 0.000 1.028 123 V CA 0.988 63.275 62.300 -0.022 0.000 1.074 123 V CB 0.696 32.507 31.823 -0.021 0.000 0.958 123 V HN 1.098 nan 8.190 nan 0.000 0.481 124 A N 5.736 128.533 122.820 -0.039 0.000 2.303 124 A HA 0.570 4.890 4.320 0.001 0.000 0.217 124 A C 0.251 177.816 177.584 -0.031 0.000 1.205 124 A CA 0.303 52.321 52.037 -0.032 0.000 0.875 124 A CB 0.002 18.972 19.000 -0.050 0.000 0.910 124 A HN 0.927 nan 8.150 nan 0.000 0.501 125 L N -3.029 118.172 121.223 -0.037 0.000 2.505 125 L HA 0.676 5.017 4.340 0.001 0.000 0.259 125 L C -0.343 176.511 176.870 -0.027 0.000 0.952 125 L CA -0.709 54.113 54.840 -0.031 0.000 0.840 125 L CB 1.071 43.107 42.059 -0.039 0.000 1.358 125 L HN 0.068 nan 8.230 nan 0.000 0.409 126 S N 1.740 117.428 115.700 -0.020 0.000 2.592 126 S HA 0.360 4.830 4.470 0.001 0.000 0.271 126 S C 1.052 175.640 174.600 -0.019 0.000 1.326 126 S CA -0.122 58.068 58.200 -0.017 0.000 1.024 126 S CB 0.941 64.134 63.200 -0.011 0.000 0.921 126 S HN 0.921 nan 8.310 nan 0.000 0.527 127 M N 1.538 121.128 119.600 -0.017 0.000 2.159 127 M HA -0.062 4.418 4.480 0.001 0.000 0.263 127 M C 1.472 177.764 176.300 -0.014 0.000 1.063 127 M CA 1.932 57.221 55.300 -0.017 0.000 1.110 127 M CB -1.382 31.209 32.600 -0.014 0.000 1.374 127 M HN 0.977 nan 8.290 nan 0.000 0.411 128 D N -0.249 120.145 120.400 -0.011 0.000 2.154 128 D HA -0.261 4.380 4.640 0.001 0.000 0.190 128 D C 1.600 177.894 176.300 -0.010 0.000 1.003 128 D CA 2.103 56.097 54.000 -0.008 0.000 0.849 128 D CB -0.307 40.488 40.800 -0.007 0.000 0.942 128 D HN 0.521 nan 8.370 nan 0.000 0.446 129 D N -1.328 119.065 120.400 -0.012 0.000 2.234 129 D HA 0.083 4.724 4.640 0.001 0.000 0.205 129 D C 1.874 178.163 176.300 -0.018 0.000 0.962 129 D CA 1.097 55.089 54.000 -0.014 0.000 0.855 129 D CB -0.253 40.538 40.800 -0.014 0.000 0.951 129 D HN 0.287 nan 8.370 nan 0.000 0.500 130 A N -0.204 122.603 122.820 -0.021 0.000 1.898 130 A HA -0.104 4.217 4.320 0.001 0.000 0.216 130 A C 2.423 179.995 177.584 -0.020 0.000 1.181 130 A CA 1.311 53.332 52.037 -0.026 0.000 0.620 130 A CB -0.718 18.264 19.000 -0.029 0.000 0.819 130 A HN 0.177 nan 8.150 nan 0.000 0.442 131 V N -0.061 119.845 119.914 -0.014 0.000 2.358 131 V HA -0.223 3.897 4.120 0.001 0.000 0.246 131 V C 2.611 178.700 176.094 -0.007 0.000 1.047 131 V CA 2.138 64.433 62.300 -0.008 0.000 1.035 131 V CB -0.787 31.034 31.823 -0.004 0.000 0.658 131 V HN 0.645 nan 8.190 nan 0.000 0.452 132 R N -0.165 120.330 120.500 -0.008 0.000 2.105 132 R HA -0.126 4.215 4.340 0.001 0.000 0.239 132 R C 1.901 178.196 176.300 -0.009 0.000 1.135 132 R CA 1.516 57.612 56.100 -0.007 0.000 0.967 132 R CB -0.192 30.103 30.300 -0.007 0.000 0.861 132 R HN 0.445 nan 8.270 nan 0.000 0.442 133 L N 0.836 122.050 121.223 -0.014 0.000 2.612 133 L HA 0.056 4.396 4.340 0.001 0.000 0.230 133 L C 0.242 177.100 176.870 -0.019 0.000 1.140 133 L CA -0.102 54.727 54.840 -0.018 0.000 0.896 133 L CB -0.175 41.869 42.059 -0.026 0.000 1.065 133 L HN 0.320 nan 8.230 nan 0.000 0.447 134 N N 0.099 118.791 118.700 -0.013 0.000 2.735 134 N HA -0.185 4.555 4.740 0.001 0.000 0.248 134 N C -0.087 175.412 175.510 -0.018 0.000 1.083 134 N CA 0.575 53.619 53.050 -0.010 0.000 0.703 134 N CB -1.030 37.452 38.487 -0.008 0.000 1.005 134 N HN 0.185 nan 8.380 nan 0.000 0.550 135 S N -0.729 114.956 115.700 -0.024 0.000 2.573 135 S HA 0.092 4.562 4.470 0.001 0.000 0.277 135 S C 1.503 176.087 174.600 -0.027 0.000 1.346 135 S CA -0.029 58.150 58.200 -0.034 0.000 1.034 135 S CB 0.946 64.123 63.200 -0.039 0.000 0.879 135 S HN 0.488 nan 8.310 nan 0.000 0.528 136 C N 1.502 120.781 119.300 -0.035 0.000 2.590 136 C HA 0.600 5.061 4.460 0.001 0.000 0.272 136 C C 1.167 176.141 174.990 -0.027 0.000 1.338 136 C CA 0.191 59.191 59.018 -0.029 0.000 1.746 136 C CB -1.373 26.343 27.740 -0.040 0.000 2.020 136 C HN 0.890 nan 8.230 nan 0.000 0.531 137 A N -0.222 122.575 122.820 -0.038 0.000 2.586 137 A HA 0.669 4.990 4.320 0.001 0.000 0.290 137 A C -1.254 176.300 177.584 -0.049 0.000 1.086 137 A CA -0.133 51.884 52.037 -0.033 0.000 0.665 137 A CB 0.603 19.587 19.000 -0.026 0.000 1.279 137 A HN 0.633 nan 8.150 nan 0.000 0.423 138 V N -2.258 117.628 119.914 -0.046 0.000 2.680 138 V HA 0.994 5.114 4.120 0.001 0.000 0.309 138 V C -0.028 176.026 176.094 -0.066 0.000 1.052 138 V CA -0.218 62.045 62.300 -0.061 0.000 0.908 138 V CB 1.083 32.874 31.823 -0.053 0.000 1.001 138 V HN 2.301 nan 8.190 nan 0.000 0.431 139 A N 2.752 125.519 122.820 -0.088 0.000 2.401 139 A HA 1.085 5.406 4.320 0.001 0.000 0.310 139 A C -0.172 177.345 177.584 -0.111 0.000 1.075 139 A CA -0.209 51.773 52.037 -0.092 0.000 0.746 139 A CB 1.786 20.726 19.000 -0.101 0.000 1.277 139 A HN 2.485 nan 8.150 nan 0.000 0.425 140 A N 1.017 123.779 122.820 -0.097 0.000 2.587 140 A HA 0.715 5.035 4.320 0.001 0.000 0.293 140 A C -1.272 176.252 177.584 -0.099 0.000 1.087 140 A CA -0.623 51.353 52.037 -0.100 0.000 0.692 140 A CB 1.177 20.133 19.000 -0.073 0.000 1.291 140 A HN 0.709 nan 8.150 nan 0.000 0.407 141 Q N 0.324 120.060 119.800 -0.107 0.000 2.259 141 Q HA 0.453 4.794 4.340 0.001 0.000 0.249 141 Q C -0.681 175.174 176.000 -0.241 0.000 0.914 141 Q CA -0.353 55.314 55.803 -0.227 0.000 0.904 141 Q CB 1.994 30.510 28.738 -0.371 0.000 1.213 141 Q HN 0.721 nan 8.270 nan 0.000 0.428 142 V N 3.716 123.460 119.914 -0.283 0.000 2.495 142 V HA 0.353 4.474 4.120 0.001 0.000 0.298 142 V C -1.537 174.407 176.094 -0.250 0.000 1.031 142 V CA -0.490 61.712 62.300 -0.163 0.000 0.871 142 V CB 0.905 32.688 31.823 -0.066 0.000 0.988 142 V HN 0.700 nan 8.190 nan 0.000 0.432 143 Y N 6.833 127.192 120.300 0.098 0.000 2.726 143 Y HA 0.479 5.029 4.550 0.001 0.000 0.367 143 Y C 0.438 176.420 175.900 0.136 0.000 1.038 143 Y CA -1.023 57.155 58.100 0.130 0.000 1.174 143 Y CB 0.396 38.926 38.460 0.116 0.000 1.265 143 Y HN 0.388 nan 8.280 nan 0.000 0.622 144 I N 1.466 122.174 120.570 0.230 0.000 2.668 144 I HA 0.066 4.236 4.170 0.001 0.000 0.285 144 I C 1.405 177.684 176.117 0.270 0.000 1.168 144 I CA 0.806 62.214 61.300 0.180 0.000 1.424 144 I CB 0.051 38.072 38.000 0.035 0.000 1.377 144 I HN 0.842 nan 8.210 nan 0.000 0.560 145 G N 4.595 113.509 108.800 0.189 0.000 2.199 145 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 145 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 145 G C 0.495 175.463 174.900 0.113 0.000 0.982 145 G CA 0.318 45.511 45.100 0.155 0.000 0.632 145 G HN 0.581 nan 8.290 nan 0.000 0.529 146 S N -0.582 115.207 115.700 0.147 0.000 2.681 146 S HA 0.481 4.951 4.470 0.001 0.000 0.270 146 S C 1.227 175.851 174.600 0.039 0.000 1.209 146 S CA 0.258 58.514 58.200 0.093 0.000 0.988 146 S CB 1.783 65.052 63.200 0.115 0.000 1.006 146 S HN 0.422 nan 8.310 nan 0.000 0.558 147 E N -0.220 119.967 120.200 -0.021 0.000 2.077 147 E HA -0.175 4.176 4.350 0.001 0.000 0.193 147 E C -0.078 176.356 176.600 -0.275 0.000 0.989 147 E CA 1.354 57.655 56.400 -0.165 0.000 0.800 147 E CB -0.080 29.480 29.700 -0.232 0.000 0.746 147 E HN 0.712 nan 8.360 nan 0.000 0.452 148 Y N 0.849 121.150 120.300 0.001 0.000 2.801 148 Y HA 0.139 4.690 4.550 0.001 0.000 0.340 148 Y C 1.540 177.502 175.900 0.103 0.000 1.088 148 Y CA -0.116 58.006 58.100 0.037 0.000 1.444 148 Y CB 0.066 38.521 38.460 -0.007 0.000 1.251 148 Y HN 0.168 nan 8.280 nan 0.000 0.522 149 E N 0.289 120.605 120.200 0.193 0.000 2.033 149 E HA -0.360 3.990 4.350 0.001 0.000 0.199 149 E C 1.748 178.465 176.600 0.194 0.000 1.011 149 E CA 1.996 58.519 56.400 0.204 0.000 0.815 149 E CB -0.124 29.667 29.700 0.152 0.000 0.755 149 E HN 0.701 nan 8.360 nan 0.000 0.451 150 H N 0.033 119.153 119.070 0.084 0.000 2.319 150 H HA -0.197 4.360 4.556 0.001 0.000 0.297 150 H C 2.179 177.561 175.328 0.090 0.000 1.097 150 H CA 2.519 58.608 56.048 0.068 0.000 1.285 150 H CB -0.146 29.642 29.762 0.042 0.000 1.368 150 H HN 0.152 nan 8.280 nan 0.000 0.495 151 Q N 0.286 120.186 119.800 0.166 0.000 2.119 151 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 151 Q C 2.566 178.605 176.000 0.066 0.000 0.972 151 Q CA 1.947 57.814 55.803 0.107 0.000 0.847 151 Q CB -0.470 28.398 28.738 0.217 0.000 0.903 151 Q HN 0.604 nan 8.270 nan 0.000 0.433 152 S N -0.731 115.049 115.700 0.134 0.000 2.383 152 S HA -0.109 4.362 4.470 0.001 0.000 0.227 152 S C 1.971 176.594 174.600 0.037 0.000 1.026 152 S CA 1.189 59.467 58.200 0.130 0.000 0.981 152 S CB -0.549 62.804 63.200 0.255 0.000 0.818 152 S HN 0.450 nan 8.310 nan 0.000 0.472 153 I N 1.701 122.272 120.570 0.002 0.000 2.353 153 I HA -0.112 4.059 4.170 0.001 0.000 0.248 153 I C 2.645 178.716 176.117 -0.076 0.000 1.119 153 I CA 1.115 62.390 61.300 -0.042 0.000 1.417 153 I CB -0.268 37.701 38.000 -0.051 0.000 1.078 153 I HN 0.249 nan 8.210 nan 0.000 0.421 154 K N 0.790 121.115 120.400 -0.126 0.000 2.103 154 K HA -0.174 4.147 4.320 0.001 0.000 0.207 154 K C 1.867 178.434 176.600 -0.055 0.000 1.048 154 K CA 1.467 57.686 56.287 -0.113 0.000 0.930 154 K CB -0.327 32.086 32.500 -0.145 0.000 0.716 154 K HN 0.302 nan 8.250 nan 0.000 0.444 155 N N 1.269 119.950 118.700 -0.032 0.000 2.061 155 N HA -0.179 4.561 4.740 0.001 0.000 0.193 155 N C 1.717 177.209 175.510 -0.029 0.000 1.030 155 N CA 1.194 54.231 53.050 -0.021 0.000 0.856 155 N CB -0.315 38.169 38.487 -0.005 0.000 1.023 155 N HN 0.111 nan 8.380 nan 0.000 0.424 156 I N 1.212 121.762 120.570 -0.033 0.000 2.226 156 I HA -0.165 4.006 4.170 0.001 0.000 0.245 156 I C 2.236 178.334 176.117 -0.033 0.000 1.100 156 I CA 0.751 62.030 61.300 -0.035 0.000 1.374 156 I CB -0.995 36.983 38.000 -0.036 0.000 1.057 156 I HN 0.088 nan 8.210 nan 0.000 0.413 157 I N 0.418 120.965 120.570 -0.037 0.000 2.208 157 I HA -0.349 3.821 4.170 0.001 0.000 0.245 157 I C 2.729 178.830 176.117 -0.027 0.000 1.097 157 I CA 1.427 62.708 61.300 -0.033 0.000 1.363 157 I CB -0.355 37.620 38.000 -0.040 0.000 1.051 157 I HN 0.357 nan 8.210 nan 0.000 0.413 158 Q N 1.073 120.857 119.800 -0.027 0.000 2.079 158 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 158 Q C 2.349 178.337 176.000 -0.021 0.000 0.974 158 Q CA 1.422 57.212 55.803 -0.021 0.000 0.840 158 Q CB 0.022 28.748 28.738 -0.019 0.000 0.898 158 Q HN 0.517 nan 8.270 nan 0.000 0.430 159 L N -0.208 121.000 121.223 -0.025 0.000 2.093 159 L HA -0.137 4.204 4.340 0.001 0.000 0.208 159 L C 2.359 179.216 176.870 -0.022 0.000 1.085 159 L CA 0.531 55.356 54.840 -0.026 0.000 0.755 159 L CB -0.224 41.816 42.059 -0.032 0.000 0.904 159 L HN 0.128 nan 8.230 nan 0.000 0.435 160 V N -0.456 119.445 119.914 -0.021 0.000 2.307 160 V HA -0.260 3.861 4.120 0.001 0.000 0.245 160 V C 2.119 178.205 176.094 -0.015 0.000 1.045 160 V CA 1.710 63.999 62.300 -0.018 0.000 1.024 160 V CB -0.474 31.338 31.823 -0.019 0.000 0.651 160 V HN 0.393 nan 8.190 nan 0.000 0.449 161 D N 0.751 121.143 120.400 -0.015 0.000 2.126 161 D HA -0.205 4.436 4.640 0.001 0.000 0.190 161 D C 2.207 178.501 176.300 -0.010 0.000 1.001 161 D CA 2.019 56.012 54.000 -0.012 0.000 0.841 161 D CB -0.395 40.399 40.800 -0.011 0.000 0.949 161 D HN 0.441 nan 8.370 nan 0.000 0.446 162 A N 0.415 123.229 122.820 -0.012 0.000 1.930 162 A HA 0.019 4.340 4.320 0.001 0.000 0.217 162 A C 2.365 179.943 177.584 -0.010 0.000 1.175 162 A CA 2.018 54.049 52.037 -0.010 0.000 0.627 162 A CB -0.934 18.058 19.000 -0.012 0.000 0.815 162 A HN 0.314 nan 8.150 nan 0.000 0.443 163 G N -1.120 107.673 108.800 -0.011 0.000 2.422 163 G HA2 -0.136 3.824 3.960 0.001 0.000 0.218 163 G HA3 -0.136 3.824 3.960 0.001 0.000 0.218 163 G C 1.410 176.307 174.900 -0.007 0.000 1.140 163 G CA 1.080 46.174 45.100 -0.010 0.000 0.775 163 G HN 0.328 nan 8.290 nan 0.000 0.545 164 M N 0.544 120.140 119.600 -0.007 0.000 2.296 164 M HA 0.077 4.557 4.480 0.001 0.000 0.265 164 M C 2.210 178.509 176.300 -0.002 0.000 1.064 164 M CA 0.818 56.115 55.300 -0.005 0.000 1.109 164 M CB -0.611 31.985 32.600 -0.007 0.000 1.396 164 M HN 0.220 nan 8.290 nan 0.000 0.430 165 K N -0.731 119.668 120.400 -0.002 0.000 2.288 165 K HA -0.012 4.309 4.320 0.001 0.000 0.201 165 K C 1.644 178.246 176.600 0.003 0.000 1.048 165 K CA 0.797 57.083 56.287 -0.000 0.000 0.956 165 K CB 0.342 32.840 32.500 -0.002 0.000 0.746 165 K HN 0.166 nan 8.250 nan 0.000 0.461 166 V N -0.805 119.110 119.914 0.003 0.000 3.548 166 V HA 0.136 4.257 4.120 0.001 0.000 0.279 166 V C 0.714 176.815 176.094 0.012 0.000 1.446 166 V CA 0.578 62.883 62.300 0.007 0.000 1.023 166 V CB 1.083 32.908 31.823 0.002 0.000 0.820 166 V HN 0.483 nan 8.190 nan 0.000 0.438 167 G N 1.310 110.115 108.800 0.009 0.000 2.149 167 G HA2 -0.283 3.678 3.960 0.001 0.000 0.235 167 G HA3 -0.283 3.678 3.960 0.001 0.000 0.235 167 G C -0.101 174.801 174.900 0.004 0.000 1.018 167 G CA 0.472 45.578 45.100 0.010 0.000 0.728 167 G HN 0.379 nan 8.290 nan 0.000 0.508 168 M N 1.505 121.105 119.600 -0.000 0.000 2.080 168 M HA 0.589 5.069 4.480 0.001 0.000 0.350 168 M C -2.240 174.056 176.300 -0.006 0.000 1.173 168 M CA -2.655 52.642 55.300 -0.005 0.000 1.052 168 M CB 1.154 33.749 32.600 -0.009 0.000 1.577 168 M HN -0.041 nan 8.290 nan 0.000 0.455 169 P HA 0.243 nan 4.420 nan 0.000 0.272 169 P C -1.088 176.210 177.300 -0.003 0.000 1.223 169 P CA -0.249 62.854 63.100 0.005 0.000 0.784 169 P CB 0.595 32.311 31.700 0.027 0.000 0.923 170 T N 2.675 117.227 114.554 -0.004 0.000 2.829 170 T HA 0.559 4.909 4.350 0.001 0.000 0.280 170 T C -0.274 174.420 174.700 -0.011 0.000 0.999 170 T CA -0.442 61.648 62.100 -0.016 0.000 0.983 170 T CB 0.692 69.547 68.868 -0.022 0.000 0.968 170 T HN 0.352 nan 8.240 nan 0.000 0.446 171 M N 3.381 122.968 119.600 -0.021 0.000 2.167 171 M HA 0.704 5.184 4.480 0.001 0.000 0.333 171 M C -0.801 175.476 176.300 -0.039 0.000 1.030 171 M CA -0.764 54.525 55.300 -0.019 0.000 0.963 171 M CB 0.684 33.271 32.600 -0.021 0.000 1.589 171 M HN 0.679 nan 8.290 nan 0.000 0.431 172 A N 5.142 127.940 122.820 -0.037 0.000 2.274 172 A HA 0.666 4.986 4.320 0.001 0.000 0.309 172 A C -0.950 176.598 177.584 -0.060 0.000 1.226 172 A CA -0.626 51.381 52.037 -0.051 0.000 0.853 172 A CB 0.742 19.716 19.000 -0.044 0.000 1.146 172 A HN 0.673 nan 8.150 nan 0.000 0.518 173 V N 2.797 122.663 119.914 -0.080 0.000 2.370 173 V HA 0.375 4.495 4.120 0.001 0.000 0.283 173 V C 0.690 176.732 176.094 -0.087 0.000 1.023 173 V CA -0.226 62.021 62.300 -0.089 0.000 0.857 173 V CB 1.444 33.211 31.823 -0.093 0.000 0.985 173 V HN 0.978 nan 8.190 nan 0.000 0.443 174 T N 1.657 116.197 114.554 -0.023 0.000 2.987 174 T HA 0.453 4.803 4.350 0.001 0.000 0.288 174 T C 0.514 175.339 174.700 0.208 0.000 0.981 174 T CA -0.188 61.969 62.100 0.096 0.000 1.031 174 T CB 0.252 69.269 68.868 0.249 0.000 0.976 174 T HN 0.854 nan 8.240 nan 0.000 0.612 175 G N 2.413 111.208 108.800 -0.007 0.000 2.395 175 G HA2 0.555 4.515 3.960 0.001 0.000 0.283 175 G HA3 0.555 4.515 3.960 0.001 0.000 0.283 175 G C -0.379 174.689 174.900 0.280 0.000 1.178 175 G CA -0.649 44.484 45.100 0.056 0.000 0.837 175 G HN 0.718 nan 8.290 nan 0.000 0.518 182 R N 4.550 124.925 120.500 -0.208 0.000 2.937 182 R HA 0.478 4.818 4.340 0.001 0.000 0.264 182 R C -0.569 175.730 176.300 -0.001 0.000 1.334 182 R CA -0.586 55.399 56.100 -0.191 0.000 1.516 182 R CB 0.401 30.765 30.300 0.107 0.000 1.187 182 R HN 0.806 nan 8.270 nan 0.000 0.609 183 D N -0.640 119.717 120.400 -0.071 0.000 2.494 183 D HA -0.026 4.615 4.640 0.001 0.000 0.259 183 D C 0.654 177.048 176.300 0.157 0.000 1.109 183 D CA -0.768 53.272 54.000 0.065 0.000 1.040 183 D CB 0.780 41.595 40.800 0.024 0.000 1.175 183 D HN 0.031 nan 8.370 nan 0.000 0.584 184 Q N 0.286 120.177 119.800 0.151 0.000 2.084 184 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 184 Q C 1.980 178.049 176.000 0.114 0.000 0.978 184 Q CA 1.683 57.584 55.803 0.164 0.000 0.844 184 Q CB -0.099 28.696 28.738 0.096 0.000 0.898 184 Q HN 0.704 nan 8.270 nan 0.000 0.426 185 R N -1.012 119.530 120.500 0.069 0.000 2.120 185 R HA -0.173 4.167 4.340 0.001 0.000 0.234 185 R C 2.215 178.533 176.300 0.030 0.000 1.123 185 R CA 1.456 57.580 56.100 0.039 0.000 0.975 185 R CB -1.073 29.244 30.300 0.029 0.000 0.866 185 R HN 0.296 nan 8.270 nan 0.000 0.446 186 Y N 1.310 121.546 120.300 -0.106 0.000 2.133 186 Y HA -0.118 4.433 4.550 0.001 0.000 0.287 186 Y C 1.752 177.557 175.900 -0.159 0.000 1.134 186 Y CA 1.397 59.381 58.100 -0.194 0.000 1.133 186 Y CB -0.353 37.880 38.460 -0.378 0.000 0.987 186 Y HN -0.100 nan 8.280 nan 0.000 0.502 187 F N 0.155 120.132 119.950 0.045 0.000 2.216 187 F HA -0.195 4.333 4.527 0.001 0.000 0.300 187 F C 2.682 178.404 175.800 -0.129 0.000 1.085 187 F CA 1.561 59.529 58.000 -0.054 0.000 1.326 187 F CB -1.203 37.875 39.000 0.130 0.000 1.027 187 F HN 0.006 nan 8.300 nan 0.000 0.497 188 S N 0.301 116.036 115.700 0.058 0.000 2.359 188 S HA -0.200 4.271 4.470 0.001 0.000 0.224 188 S C 2.065 176.620 174.600 -0.075 0.000 1.035 188 S CA 1.290 59.478 58.200 -0.019 0.000 1.018 188 S CB -0.668 62.520 63.200 -0.020 0.000 0.876 188 S HN 0.291 nan 8.310 nan 0.000 0.448 189 L N 1.797 122.939 121.223 -0.135 0.000 1.994 189 L HA -0.053 4.288 4.340 0.001 0.000 0.208 189 L C 2.361 179.119 176.870 -0.187 0.000 1.071 189 L CA 2.126 56.868 54.840 -0.164 0.000 0.745 189 L CB -1.136 40.800 42.059 -0.205 0.000 0.892 189 L HN 0.244 nan 8.230 nan 0.000 0.431 190 A N -1.200 121.440 122.820 -0.300 0.000 1.877 190 A HA -0.220 4.101 4.320 0.001 0.000 0.216 190 A C 2.356 179.891 177.584 -0.083 0.000 1.186 190 A CA 2.574 54.484 52.037 -0.212 0.000 0.620 190 A CB -1.421 17.427 19.000 -0.254 0.000 0.822 190 A HN 0.636 nan 8.150 nan 0.000 0.443 191 T N -2.148 112.379 114.554 -0.045 0.000 2.777 191 T HA -0.161 4.190 4.350 0.001 0.000 0.266 191 T C 1.974 176.644 174.700 -0.050 0.000 1.040 191 T CA 1.541 63.620 62.100 -0.034 0.000 1.141 191 T CB -0.267 68.582 68.868 -0.031 0.000 0.868 191 T HN 0.366 nan 8.240 nan 0.000 0.444 192 R N 1.308 121.773 120.500 -0.058 0.000 2.075 192 R HA 0.225 4.565 4.340 0.001 0.000 0.232 192 R C 2.347 178.618 176.300 -0.047 0.000 1.126 192 R CA 1.172 57.240 56.100 -0.054 0.000 0.963 192 R CB -0.996 29.272 30.300 -0.054 0.000 0.858 192 R HN 0.561 nan 8.270 nan 0.000 0.435 193 I N 0.284 120.824 120.570 -0.051 0.000 2.179 193 I HA -0.234 3.937 4.170 0.001 0.000 0.242 193 I C 2.254 178.349 176.117 -0.037 0.000 1.088 193 I CA 1.338 62.613 61.300 -0.041 0.000 1.357 193 I CB -0.512 37.462 38.000 -0.043 0.000 1.051 193 I HN 0.315 nan 8.210 nan 0.000 0.409 194 A N 0.868 123.665 122.820 -0.040 0.000 1.883 194 A HA -0.200 4.121 4.320 0.001 0.000 0.217 194 A C 2.558 180.121 177.584 -0.034 0.000 1.186 194 A CA 1.997 54.012 52.037 -0.036 0.000 0.624 194 A CB -0.878 18.100 19.000 -0.037 0.000 0.822 194 A HN 0.442 nan 8.150 nan 0.000 0.444 195 A N -0.500 122.298 122.820 -0.037 0.000 1.908 195 A HA -0.186 4.134 4.320 0.001 0.000 0.218 195 A C 1.959 179.524 177.584 -0.032 0.000 1.181 195 A CA 2.138 54.153 52.037 -0.036 0.000 0.627 195 A CB -0.560 18.414 19.000 -0.043 0.000 0.818 195 A HN 0.568 nan 8.150 nan 0.000 0.445 196 E N -0.810 119.371 120.200 -0.032 0.000 2.118 196 E HA -0.168 4.183 4.350 0.001 0.000 0.195 196 E C 1.967 178.553 176.600 -0.024 0.000 0.992 196 E CA 1.510 57.894 56.400 -0.027 0.000 0.804 196 E CB -0.171 29.513 29.700 -0.027 0.000 0.741 196 E HN 0.474 nan 8.360 nan 0.000 0.458 197 M N -1.843 117.742 119.600 -0.025 0.000 2.319 197 M HA 0.115 4.595 4.480 0.001 0.000 0.265 197 M C 1.555 177.842 176.300 -0.022 0.000 1.068 197 M CA 1.524 56.810 55.300 -0.024 0.000 1.118 197 M CB 0.165 32.748 32.600 -0.027 0.000 1.395 197 M HN 0.381 nan 8.290 nan 0.000 0.435 198 G N -0.983 107.803 108.800 -0.023 0.000 2.613 198 G HA2 0.007 3.967 3.960 0.001 0.000 0.199 198 G HA3 0.007 3.967 3.960 0.001 0.000 0.199 198 G C 0.276 175.165 174.900 -0.020 0.000 0.991 198 G CA -0.129 44.959 45.100 -0.020 0.000 0.756 198 G HN 0.687 nan 8.290 nan 0.000 0.515 199 A N 0.210 123.017 122.820 -0.022 0.000 2.540 199 A HA 0.522 4.843 4.320 0.001 0.000 0.239 199 A C 1.175 178.750 177.584 -0.015 0.000 1.061 199 A CA 1.304 53.330 52.037 -0.019 0.000 0.758 199 A CB 0.356 19.342 19.000 -0.024 0.000 0.991 199 A HN 0.378 nan 8.150 nan 0.000 0.502 200 Q N 0.755 120.552 119.800 -0.004 0.000 2.402 200 Q HA 0.326 4.666 4.340 0.001 0.000 0.206 200 Q C -0.267 175.742 176.000 0.014 0.000 0.919 200 Q CA 0.858 56.663 55.803 0.002 0.000 0.923 200 Q CB 0.289 29.037 28.738 0.017 0.000 1.048 200 Q HN 0.779 nan 8.270 nan 0.000 0.515 201 I N 0.576 121.165 120.570 0.032 0.000 2.545 201 I HA 0.357 4.528 4.170 0.001 0.000 0.292 201 I C -0.931 175.199 176.117 0.022 0.000 1.040 201 I CA -1.019 60.318 61.300 0.061 0.000 1.068 201 I CB 2.087 40.173 38.000 0.144 0.000 1.251 201 I HN -0.109 nan 8.210 nan 0.000 0.424 202 I N 4.928 125.505 120.570 0.011 0.000 2.465 202 I HA 0.383 4.554 4.170 0.001 0.000 0.291 202 I C -0.302 175.806 176.117 -0.015 0.000 1.014 202 I CA -0.646 60.645 61.300 -0.015 0.000 1.093 202 I CB 1.801 39.781 38.000 -0.033 0.000 1.267 202 I HN 0.595 nan 8.210 nan 0.000 0.431 203 K N 4.356 124.729 120.400 -0.045 0.000 2.323 203 K HA 0.631 4.952 4.320 0.001 0.000 0.259 203 K C -0.796 175.717 176.600 -0.146 0.000 0.947 203 K CA -0.135 56.104 56.287 -0.081 0.000 0.819 203 K CB 2.029 34.474 32.500 -0.091 0.000 1.109 203 K HN 0.770 nan 8.250 nan 0.000 0.429 204 T N 1.945 116.385 114.554 -0.190 0.000 2.669 204 T HA 0.445 4.796 4.350 0.001 0.000 0.283 204 T C -1.468 172.945 174.700 -0.478 0.000 1.019 204 T CA -0.495 61.423 62.100 -0.304 0.000 1.039 204 T CB 0.375 69.122 68.868 -0.203 0.000 1.374 204 T HN 0.401 nan 8.240 nan 0.000 0.523 205 Y N 0.342 120.387 120.300 -0.426 0.000 2.419 205 Y HA 0.551 5.101 4.550 0.001 0.000 0.328 205 Y C -0.228 175.573 175.900 -0.164 0.000 1.162 205 Y CA -0.666 57.266 58.100 -0.281 0.000 1.174 205 Y CB 0.752 39.033 38.460 -0.297 0.000 1.228 205 Y HN 0.604 nan 8.280 nan 0.000 0.473 206 Y N 1.322 121.600 120.300 -0.036 0.000 2.346 206 Y HA 0.498 5.049 4.550 0.001 0.000 0.330 206 Y C -0.797 175.096 175.900 -0.011 0.000 1.178 206 Y CA -0.544 57.414 58.100 -0.237 0.000 1.331 206 Y CB 0.564 38.794 38.460 -0.384 0.000 1.253 206 Y HN 0.343 nan 8.280 nan 0.000 0.529 207 V N 6.405 125.852 119.914 -0.780 0.000 2.680 207 V HA 0.171 4.291 4.120 0.001 0.000 0.309 207 V C 0.659 176.361 176.094 -0.653 0.000 1.052 207 V CA -0.819 61.243 62.300 -0.397 0.000 0.908 207 V CB 1.897 33.738 31.823 0.030 0.000 1.001 207 V HN 0.872 nan 8.190 nan 0.000 0.431 208 E N 2.601 122.660 120.200 -0.236 0.000 2.086 208 E HA -0.189 4.162 4.350 0.001 0.000 0.200 208 E C 0.453 177.018 176.600 -0.059 0.000 1.012 208 E CA 1.508 57.859 56.400 -0.082 0.000 0.812 208 E CB -0.006 29.702 29.700 0.012 0.000 0.743 208 E HN 0.767 nan 8.360 nan 0.000 0.453 209 K N -2.516 117.862 120.400 -0.036 0.000 2.501 209 K HA 0.560 4.881 4.320 0.001 0.000 0.252 209 K C 0.418 177.038 176.600 0.033 0.000 0.934 209 K CA -0.237 56.058 56.287 0.014 0.000 0.797 209 K CB 2.337 34.856 32.500 0.032 0.000 1.270 209 K HN 0.033 nan 8.250 nan 0.000 0.431 210 G N 1.730 110.565 108.800 0.058 0.000 2.201 210 G HA2 -0.305 3.656 3.960 0.001 0.000 0.212 210 G HA3 -0.305 3.656 3.960 0.001 0.000 0.212 210 G C 0.359 175.304 174.900 0.075 0.000 0.994 210 G CA 0.091 45.227 45.100 0.060 0.000 0.644 210 G HN 0.620 nan 8.290 nan 0.000 0.508 211 F N 1.777 121.685 119.950 -0.069 0.000 2.120 211 F HA -0.030 4.497 4.527 0.001 0.000 0.300 211 F C 2.394 178.191 175.800 -0.005 0.000 1.095 211 F CA 2.666 60.628 58.000 -0.063 0.000 1.249 211 F CB -0.068 38.856 39.000 -0.128 0.000 0.995 211 F HN 0.403 nan 8.300 nan 0.000 0.480 212 E N -0.344 119.902 120.200 0.077 0.000 2.171 212 E HA -0.276 4.074 4.350 0.001 0.000 0.197 212 E C 2.208 178.740 176.600 -0.112 0.000 0.997 212 E CA 1.505 57.897 56.400 -0.014 0.000 0.810 212 E CB -0.167 29.562 29.700 0.047 0.000 0.738 212 E HN 0.491 nan 8.360 nan 0.000 0.467 213 R N 0.142 120.586 120.500 -0.093 0.000 2.119 213 R HA 0.000 4.341 4.340 0.001 0.000 0.222 213 R C 2.360 178.575 176.300 -0.141 0.000 1.088 213 R CA 0.718 56.766 56.100 -0.087 0.000 0.984 213 R CB -0.119 30.157 30.300 -0.040 0.000 0.884 213 R HN 0.172 nan 8.270 nan 0.000 0.447 214 I N 0.164 120.600 120.570 -0.224 0.000 2.179 214 I HA -0.280 3.891 4.170 0.001 0.000 0.242 214 I C 2.114 178.039 176.117 -0.320 0.000 1.088 214 I CA 1.247 62.383 61.300 -0.274 0.000 1.357 214 I CB -0.349 37.421 38.000 -0.384 0.000 1.051 214 I HN -0.025 nan 8.210 nan 0.000 0.409 215 V N 1.182 120.829 119.914 -0.445 0.000 2.261 215 V HA -0.306 3.815 4.120 0.001 0.000 0.246 215 V C 2.734 178.719 176.094 -0.181 0.000 1.047 215 V CA 2.136 64.249 62.300 -0.311 0.000 1.015 215 V CB -1.046 30.606 31.823 -0.286 0.000 0.642 215 V HN 0.513 nan 8.190 nan 0.000 0.446 216 A N 0.284 123.014 122.820 -0.149 0.000 2.019 216 A HA -0.052 4.268 4.320 0.001 0.000 0.219 216 A C 2.234 179.766 177.584 -0.088 0.000 1.164 216 A CA 1.748 53.726 52.037 -0.099 0.000 0.644 216 A CB -0.880 18.075 19.000 -0.075 0.000 0.805 216 A HN 0.578 nan 8.150 nan 0.000 0.449 217 G N -2.096 106.646 108.800 -0.097 0.000 2.880 217 G HA2 0.182 4.143 3.960 0.001 0.000 0.209 217 G HA3 0.182 4.143 3.960 0.001 0.000 0.209 217 G C 0.410 175.263 174.900 -0.078 0.000 1.157 217 G CA 0.713 45.767 45.100 -0.077 0.000 0.779 217 G HN 0.508 nan 8.290 nan 0.000 0.539 218 C N 1.494 120.737 119.300 -0.095 0.000 2.281 218 C HA 0.620 5.081 4.460 0.001 0.000 0.325 218 C C -1.311 173.629 174.990 -0.083 0.000 1.282 218 C CA -2.072 56.894 59.018 -0.088 0.000 1.640 218 C CB 1.646 29.324 27.740 -0.103 0.000 2.288 218 C HN 0.173 nan 8.230 nan 0.000 0.507 219 P HA 0.027 nan 4.420 nan 0.000 0.241 219 P C 0.143 177.399 177.300 -0.074 0.000 1.191 219 P CA 0.901 63.962 63.100 -0.065 0.000 0.771 219 P CB -0.205 31.465 31.700 -0.050 0.000 0.929 220 V N -6.119 113.747 119.914 -0.081 0.000 3.126 220 V HA 0.712 4.833 4.120 0.001 0.000 0.314 220 V C -3.008 173.012 176.094 -0.123 0.000 1.138 220 V CA -3.423 58.819 62.300 -0.096 0.000 1.034 220 V CB 1.101 32.882 31.823 -0.070 0.000 1.075 220 V HN -0.367 nan 8.190 nan 0.000 0.442 221 P HA 0.308 nan 4.420 nan 0.000 0.265 221 P C -0.671 176.579 177.300 -0.083 0.000 1.193 221 P CA 0.504 63.469 63.100 -0.224 0.000 0.765 221 P CB 0.201 31.583 31.700 -0.529 0.000 0.823 222 I N 2.791 123.334 120.570 -0.045 0.000 2.441 222 I HA 0.378 4.549 4.170 0.001 0.000 0.295 222 I C -0.337 175.829 176.117 0.082 0.000 0.994 222 I CA -0.930 60.376 61.300 0.009 0.000 1.144 222 I CB 2.042 40.026 38.000 -0.027 0.000 1.314 222 I HN -0.012 nan 8.210 nan 0.000 0.445 223 V N 6.451 126.412 119.914 0.078 0.000 2.656 223 V HA 0.463 4.584 4.120 0.001 0.000 0.307 223 V C -0.250 175.857 176.094 0.021 0.000 1.051 223 V CA -0.655 61.688 62.300 0.071 0.000 0.893 223 V CB 2.374 34.237 31.823 0.066 0.000 0.999 223 V HN 0.551 nan 8.190 nan 0.000 0.426 224 I N 2.132 122.708 120.570 0.010 0.000 2.437 224 I HA 0.911 5.081 4.170 0.001 0.000 0.298 224 I C 0.363 176.420 176.117 -0.099 0.000 0.984 224 I CA -0.424 60.850 61.300 -0.043 0.000 1.214 224 I CB 1.655 39.635 38.000 -0.033 0.000 1.365 224 I HN 0.624 nan 8.210 nan 0.000 0.469 225 A N 4.210 126.908 122.820 -0.204 0.000 2.371 225 A HA 0.509 4.830 4.320 0.001 0.000 0.257 225 A C 1.326 178.901 177.584 -0.014 0.000 1.089 225 A CA 0.147 52.085 52.037 -0.165 0.000 0.794 225 A CB 0.518 19.272 19.000 -0.410 0.000 1.029 225 A HN 1.081 nan 8.150 nan 0.000 0.488 226 G N 1.108 109.925 108.800 0.029 0.000 2.440 226 G HA2 0.366 4.326 3.960 0.001 0.000 0.218 226 G HA3 0.366 4.326 3.960 0.001 0.000 0.218 226 G C 1.204 176.161 174.900 0.095 0.000 1.154 226 G CA 1.018 46.140 45.100 0.037 0.000 0.767 226 G HN 2.392 nan 8.290 nan 0.000 0.552 227 G N -0.317 108.595 108.800 0.187 0.000 2.782 227 G HA2 -0.121 3.840 3.960 0.001 0.000 0.228 227 G HA3 -0.121 3.840 3.960 0.001 0.000 0.228 227 G C 0.083 175.053 174.900 0.117 0.000 1.372 227 G CA 0.045 45.279 45.100 0.224 0.000 0.862 227 G HN 1.086 nan 8.290 nan 0.000 0.547 228 K N -0.090 120.364 120.400 0.090 0.000 2.336 228 K HA 0.497 4.818 4.320 0.001 0.000 0.262 228 K C 0.517 177.122 176.600 0.007 0.000 0.992 228 K CA 0.084 56.399 56.287 0.047 0.000 0.927 228 K CB 0.545 33.069 32.500 0.040 0.000 0.956 228 K HN 0.588 nan 8.250 nan 0.000 0.495 229 K N 2.060 122.450 120.400 -0.017 0.000 2.511 229 K HA 0.047 4.367 4.320 0.001 0.000 0.280 229 K C -0.954 175.631 176.600 -0.026 0.000 1.008 229 K CA 0.490 56.753 56.287 -0.040 0.000 1.050 229 K CB 0.044 32.520 32.500 -0.040 0.000 0.889 229 K HN 0.606 nan 8.250 nan 0.000 0.484 230 L N 5.582 126.782 121.223 -0.039 0.000 2.327 230 L HA 0.538 4.878 4.340 0.001 0.000 0.258 230 L C -2.157 174.684 176.870 -0.047 0.000 1.024 230 L CA -2.845 51.973 54.840 -0.037 0.000 0.825 230 L CB 2.059 44.093 42.059 -0.042 0.000 1.386 230 L HN 0.566 nan 8.230 nan 0.000 0.417 231 P HA 0.023 nan 4.420 nan 0.000 0.265 231 P C -0.098 177.145 177.300 -0.094 0.000 1.193 231 P CA 0.082 63.151 63.100 -0.051 0.000 0.765 231 P CB 0.657 32.321 31.700 -0.060 0.000 0.823 232 E N 2.061 122.204 120.200 -0.096 0.000 2.114 232 E HA -0.250 4.101 4.350 0.001 0.000 0.199 232 E C 1.906 178.381 176.600 -0.208 0.000 1.008 232 E CA 1.467 57.750 56.400 -0.196 0.000 0.810 232 E CB -0.309 29.147 29.700 -0.406 0.000 0.739 232 E HN 0.359 nan 8.360 nan 0.000 0.456 233 R N 0.418 120.735 120.500 -0.304 0.000 2.120 233 R HA -0.140 4.201 4.340 0.001 0.000 0.234 233 R C 1.866 178.002 176.300 -0.274 0.000 1.123 233 R CA 1.399 57.202 56.100 -0.494 0.000 0.975 233 R CB 0.006 29.769 30.300 -0.894 0.000 0.866 233 R HN 0.307 nan 8.270 nan 0.000 0.446 234 E N -0.428 119.651 120.200 -0.201 0.000 2.076 234 E HA -0.095 4.256 4.350 0.001 0.000 0.190 234 E C 1.950 178.482 176.600 -0.113 0.000 0.979 234 E CA 0.809 57.127 56.400 -0.137 0.000 0.807 234 E CB -0.033 29.608 29.700 -0.099 0.000 0.761 234 E HN 0.339 nan 8.360 nan 0.000 0.454 235 A N 1.558 124.311 122.820 -0.111 0.000 1.892 235 A HA -0.201 4.120 4.320 0.001 0.000 0.218 235 A C 2.209 179.734 177.584 -0.098 0.000 1.188 235 A CA 1.232 53.209 52.037 -0.099 0.000 0.631 235 A CB -0.767 18.174 19.000 -0.100 0.000 0.822 235 A HN 0.140 nan 8.150 nan 0.000 0.447 236 L N -0.942 120.224 121.223 -0.095 0.000 2.083 236 L HA -0.175 4.166 4.340 0.001 0.000 0.209 236 L C 2.723 179.574 176.870 -0.031 0.000 1.083 236 L CA 1.313 56.122 54.840 -0.052 0.000 0.752 236 L CB -0.582 41.460 42.059 -0.028 0.000 0.899 236 L HN 0.372 nan 8.230 nan 0.000 0.433 237 E N 0.038 120.194 120.200 -0.073 0.000 2.085 237 E HA -0.276 4.074 4.350 0.001 0.000 0.194 237 E C 2.130 178.687 176.600 -0.071 0.000 0.994 237 E CA 1.442 57.807 56.400 -0.058 0.000 0.801 237 E CB -0.180 29.461 29.700 -0.098 0.000 0.743 237 E HN 0.439 nan 8.360 nan 0.000 0.453 238 M N 0.016 119.520 119.600 -0.160 0.000 2.065 238 M HA -0.228 4.253 4.480 0.001 0.000 0.259 238 M C 2.463 178.520 176.300 -0.405 0.000 1.069 238 M CA 1.643 56.730 55.300 -0.355 0.000 1.110 238 M CB -0.255 32.193 32.600 -0.254 0.000 1.328 238 M HN 0.192 nan 8.290 nan 0.000 0.405 239 C N -0.447 118.727 119.300 -0.210 0.000 2.393 239 C HA -0.244 4.217 4.460 0.001 0.000 0.276 239 C C 2.276 177.190 174.990 -0.127 0.000 1.215 239 C CA 1.230 60.148 59.018 -0.165 0.000 1.743 239 C CB -1.702 25.991 27.740 -0.078 0.000 2.044 239 C HN 0.895 nan 8.230 nan 0.000 0.464 240 W N 1.130 122.316 121.300 -0.190 0.000 2.335 240 W HA -0.207 4.453 4.660 0.001 0.000 0.311 240 W C 2.569 178.992 176.519 -0.159 0.000 1.213 240 W CA 1.724 58.985 57.345 -0.139 0.000 1.274 240 W CB -0.328 29.073 29.460 -0.098 0.000 1.148 240 W HN 0.323 nan 8.180 nan 0.000 0.498 241 Q N 0.172 120.029 119.800 0.094 0.000 2.061 241 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 241 Q C 2.383 178.221 176.000 -0.270 0.000 0.984 241 Q CA 2.069 57.845 55.803 -0.046 0.000 0.846 241 Q CB -1.474 27.179 28.738 -0.143 0.000 0.902 241 Q HN 0.450 nan 8.270 nan 0.000 0.421 242 A N 1.232 123.759 122.820 -0.489 0.000 1.865 242 A HA -0.178 4.143 4.320 0.001 0.000 0.217 242 A C 2.112 179.609 177.584 -0.145 0.000 1.191 242 A CA 1.397 53.196 52.037 -0.396 0.000 0.623 242 A CB -0.575 18.137 19.000 -0.479 0.000 0.826 242 A HN 0.265 nan 8.150 nan 0.000 0.444 243 I N 0.318 120.745 120.570 -0.239 0.000 2.142 243 I HA -0.222 3.949 4.170 0.001 0.000 0.240 243 I C 2.207 178.149 176.117 -0.291 0.000 1.078 243 I CA 2.193 63.353 61.300 -0.232 0.000 1.343 243 I CB -1.574 36.254 38.000 -0.287 0.000 1.046 243 I HN 0.418 nan 8.210 nan 0.000 0.405 244 D N 0.749 120.826 120.400 -0.537 0.000 2.158 244 D HA -0.235 4.406 4.640 0.001 0.000 0.197 244 D C 1.922 178.086 176.300 -0.227 0.000 0.995 244 D CA 1.335 54.990 54.000 -0.575 0.000 0.846 244 D CB 0.033 40.154 40.800 -1.132 0.000 0.941 244 D HN 0.417 nan 8.370 nan 0.000 0.456 245 Q N -1.537 118.221 119.800 -0.070 0.000 2.320 245 Q HA 0.304 4.644 4.340 0.001 0.000 0.201 245 Q C 0.944 177.017 176.000 0.121 0.000 0.910 245 Q CA 0.420 56.283 55.803 0.101 0.000 0.946 245 Q CB 0.957 29.882 28.738 0.312 0.000 1.062 245 Q HN 0.370 nan 8.270 nan 0.000 0.503 246 G N 0.114 108.946 108.800 0.053 0.000 2.175 246 G HA2 -0.188 3.773 3.960 0.001 0.000 0.182 246 G HA3 -0.188 3.773 3.960 0.001 0.000 0.182 246 G C 0.224 175.149 174.900 0.042 0.000 1.003 246 G CA -0.296 44.813 45.100 0.015 0.000 0.666 246 G HN 0.468 nan 8.290 nan 0.000 0.506 247 A N 0.330 123.238 122.820 0.148 0.000 2.466 247 A HA 0.643 4.963 4.320 0.001 0.000 0.238 247 A C 1.369 178.971 177.584 0.031 0.000 1.074 247 A CA 1.195 53.319 52.037 0.145 0.000 0.774 247 A CB 0.415 19.539 19.000 0.207 0.000 1.015 247 A HN 0.985 nan 8.150 nan 0.000 0.498 248 S N 0.261 115.986 115.700 0.041 0.000 2.597 248 S HA 0.491 4.962 4.470 0.001 0.000 0.224 248 S C 0.653 175.335 174.600 0.136 0.000 0.955 248 S CA 0.455 58.685 58.200 0.049 0.000 0.933 248 S CB -0.403 62.781 63.200 -0.026 0.000 0.788 248 S HN 1.822 nan 8.310 nan 0.000 0.488 249 G N 0.720 109.554 108.800 0.058 0.000 2.368 249 G HA2 0.288 4.249 3.960 0.001 0.000 0.302 249 G HA3 0.288 4.249 3.960 0.001 0.000 0.302 249 G C -1.377 173.517 174.900 -0.011 0.000 1.329 249 G CA -0.317 44.781 45.100 -0.003 0.000 0.935 249 G HN 0.724 nan 8.290 nan 0.000 0.590 250 V N -2.614 117.275 119.914 -0.042 0.000 2.914 250 V HA 0.898 5.018 4.120 0.001 0.000 0.314 250 V C -1.092 174.987 176.094 -0.024 0.000 1.084 250 V CA -0.641 61.637 62.300 -0.038 0.000 0.963 250 V CB 2.313 34.104 31.823 -0.053 0.000 1.025 250 V HN 0.794 nan 8.190 nan 0.000 0.432 251 D N 3.803 124.191 120.400 -0.020 0.000 2.634 251 D HA 0.363 5.003 4.640 0.001 0.000 0.318 251 D C 0.070 176.390 176.300 0.034 0.000 1.226 251 D CA -0.356 53.645 54.000 0.001 0.000 0.899 251 D CB 0.319 41.104 40.800 -0.025 0.000 1.025 251 D HN 0.571 nan 8.370 nan 0.000 0.501 252 M N 0.711 120.339 119.600 0.047 0.000 2.245 252 M HA 0.308 4.789 4.480 0.001 0.000 0.344 252 M C 1.192 177.565 176.300 0.122 0.000 1.170 252 M CA 0.278 55.608 55.300 0.051 0.000 1.135 252 M CB 1.379 33.995 32.600 0.026 0.000 1.574 252 M HN 0.372 nan 8.290 nan 0.000 0.452 253 G N 2.664 111.503 108.800 0.065 0.000 2.474 253 G HA2 0.136 4.097 3.960 0.001 0.000 0.182 253 G HA3 0.136 4.097 3.960 0.001 0.000 0.182 253 G C 1.224 175.584 174.900 -0.900 0.000 1.702 253 G CA -0.259 44.881 45.100 0.067 0.000 0.708 253 G HN 0.640 nan 8.290 nan 0.000 0.753 254 R N 0.911 120.905 120.500 -0.844 0.000 2.091 254 R HA -0.015 4.325 4.340 0.001 0.000 0.238 254 R C 1.903 177.851 176.300 -0.587 0.000 1.136 254 R CA 1.342 56.847 56.100 -0.992 0.000 0.959 254 R CB -0.317 29.760 30.300 -0.371 0.000 0.856 254 R HN 0.221 nan 8.270 nan 0.000 0.437 255 N N 0.464 118.973 118.700 -0.318 0.000 2.609 255 N HA -0.064 4.677 4.740 0.001 0.000 0.190 255 N C 1.374 176.783 175.510 -0.167 0.000 1.157 255 N CA 0.954 53.892 53.050 -0.188 0.000 0.918 255 N CB 0.221 38.639 38.487 -0.115 0.000 0.978 255 N HN 0.353 nan 8.380 nan 0.000 0.448 256 I N -0.743 119.685 120.570 -0.236 0.000 3.393 256 I HA -0.044 4.127 4.170 0.001 0.000 0.250 256 I C 1.474 177.556 176.117 -0.058 0.000 1.122 256 I CA 0.146 61.388 61.300 -0.096 0.000 1.484 256 I CB -0.254 37.739 38.000 -0.010 0.000 1.468 256 I HN -0.095 nan 8.210 nan 0.000 0.461 257 F N 1.078 121.038 119.950 0.018 0.000 2.604 257 F HA 0.076 4.603 4.527 0.001 0.000 0.298 257 F C 1.852 177.636 175.800 -0.027 0.000 1.131 257 F CA 0.556 58.548 58.000 -0.014 0.000 1.457 257 F CB -1.086 37.899 39.000 -0.025 0.000 1.095 257 F HN 0.053 nan 8.300 nan 0.000 0.574 258 Q N 0.406 120.196 119.800 -0.016 0.000 2.247 258 Q HA 0.157 4.498 4.340 0.001 0.000 0.204 258 Q C 0.648 176.650 176.000 0.003 0.000 0.872 258 Q CA -0.172 55.651 55.803 0.033 0.000 0.951 258 Q CB 0.350 29.068 28.738 -0.033 0.000 1.099 258 Q HN 0.392 nan 8.270 nan 0.000 0.501 259 S N 0.081 115.784 115.700 0.005 0.000 2.617 259 S HA 0.044 4.515 4.470 0.001 0.000 0.269 259 S C 0.542 175.155 174.600 0.021 0.000 1.292 259 S CA -0.600 57.623 58.200 0.038 0.000 1.010 259 S CB 0.836 64.083 63.200 0.077 0.000 0.944 259 S HN 0.119 nan 8.310 nan 0.000 0.536 260 D N 0.798 121.199 120.400 0.002 0.000 2.347 260 D HA 0.033 4.673 4.640 0.001 0.000 0.215 260 D C -0.019 175.993 176.300 -0.479 0.000 0.976 260 D CA 0.974 54.843 54.000 -0.218 0.000 0.884 260 D CB -0.059 40.583 40.800 -0.263 0.000 0.915 260 D HN 0.576 nan 8.370 nan 0.000 0.526 261 H N -0.874 118.255 119.070 0.097 0.000 2.429 261 H HA 0.179 4.736 4.556 0.001 0.000 0.231 261 H C -1.845 173.545 175.328 0.103 0.000 1.416 261 H CA -1.265 54.822 56.048 0.064 0.000 1.443 261 H CB 1.659 31.414 29.762 -0.011 0.000 1.591 261 H HN -0.057 nan 8.280 nan 0.000 0.507 262 P HA -0.184 nan 4.420 nan 0.000 0.213 262 P C 1.877 179.210 177.300 0.056 0.000 1.170 262 P CA 0.816 63.966 63.100 0.083 0.000 0.902 262 P CB 0.486 32.214 31.700 0.047 0.000 0.789 263 V N 0.211 120.117 119.914 -0.014 0.000 2.287 263 V HA -0.300 3.821 4.120 0.001 0.000 0.248 263 V C 2.513 178.546 176.094 -0.103 0.000 1.053 263 V CA 2.392 64.593 62.300 -0.164 0.000 1.027 263 V CB -1.855 29.802 31.823 -0.275 0.000 0.646 263 V HN 0.115 nan 8.190 nan 0.000 0.447 264 A N -0.430 122.391 122.820 0.001 0.000 1.883 264 A HA -0.313 4.008 4.320 0.001 0.000 0.217 264 A C 2.192 179.904 177.584 0.214 0.000 1.186 264 A CA 2.597 54.667 52.037 0.057 0.000 0.624 264 A CB -0.620 18.358 19.000 -0.038 0.000 0.822 264 A HN 0.486 nan 8.150 nan 0.000 0.444 265 M N -0.290 119.488 119.600 0.297 0.000 2.108 265 M HA -0.155 4.326 4.480 0.001 0.000 0.261 265 M C 2.102 178.455 176.300 0.088 0.000 1.066 265 M CA 1.977 57.381 55.300 0.174 0.000 1.107 265 M CB -0.626 32.030 32.600 0.093 0.000 1.356 265 M HN 0.457 nan 8.290 nan 0.000 0.406 266 M N -0.579 119.064 119.600 0.072 0.000 2.080 266 M HA -0.266 4.214 4.480 0.001 0.000 0.260 266 M C 2.075 178.425 176.300 0.084 0.000 1.068 266 M CA 1.891 57.234 55.300 0.071 0.000 1.109 266 M CB -0.631 32.015 32.600 0.077 0.000 1.342 266 M HN 0.221 nan 8.290 nan 0.000 0.405 267 K N 0.422 120.861 120.400 0.066 0.000 2.103 267 K HA -0.115 4.206 4.320 0.001 0.000 0.207 267 K C 2.147 178.814 176.600 0.110 0.000 1.048 267 K CA 1.450 57.790 56.287 0.089 0.000 0.930 267 K CB -0.344 32.189 32.500 0.054 0.000 0.716 267 K HN 0.310 nan 8.250 nan 0.000 0.444 268 A N 1.194 124.080 122.820 0.109 0.000 1.851 268 A HA -0.163 4.158 4.320 0.001 0.000 0.216 268 A C 2.415 180.054 177.584 0.092 0.000 1.195 268 A CA 1.760 53.863 52.037 0.110 0.000 0.622 268 A CB -0.912 18.155 19.000 0.110 0.000 0.831 268 A HN 0.074 nan 8.150 nan 0.000 0.444 269 V N 0.376 120.330 119.914 0.067 0.000 2.324 269 V HA -0.326 3.795 4.120 0.001 0.000 0.250 269 V C 2.751 178.874 176.094 0.049 0.000 1.060 269 V CA 2.203 64.528 62.300 0.042 0.000 1.042 269 V CB -0.904 30.935 31.823 0.026 0.000 0.650 269 V HN 0.583 nan 8.190 nan 0.000 0.450 270 Q N -0.202 119.655 119.800 0.094 0.000 2.050 270 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 270 Q C 2.523 178.593 176.000 0.117 0.000 0.980 270 Q CA 1.937 57.821 55.803 0.135 0.000 0.840 270 Q CB -0.600 28.253 28.738 0.191 0.000 0.898 270 Q HN 0.663 nan 8.270 nan 0.000 0.424 271 A N 0.679 123.606 122.820 0.179 0.000 1.892 271 A HA -0.161 4.160 4.320 0.001 0.000 0.218 271 A C 2.451 180.133 177.584 0.164 0.000 1.188 271 A CA 1.792 53.979 52.037 0.250 0.000 0.631 271 A CB -0.795 18.328 19.000 0.206 0.000 0.822 271 A HN 0.216 nan 8.150 nan 0.000 0.447 272 V N -0.737 119.243 119.914 0.110 0.000 2.358 272 V HA -0.201 3.920 4.120 0.001 0.000 0.246 272 V C 2.534 178.621 176.094 -0.012 0.000 1.047 272 V CA 1.966 64.325 62.300 0.098 0.000 1.035 272 V CB -0.611 31.275 31.823 0.105 0.000 0.658 272 V HN 0.377 nan 8.190 nan 0.000 0.452 273 V N -0.817 119.038 119.914 -0.098 0.000 2.346 273 V HA -0.151 3.970 4.120 0.001 0.000 0.244 273 V C 2.298 178.185 176.094 -0.345 0.000 1.037 273 V CA 1.750 63.900 62.300 -0.250 0.000 1.029 273 V CB -0.685 30.933 31.823 -0.342 0.000 0.663 273 V HN 0.592 nan 8.190 nan 0.000 0.454 274 H N -1.160 117.767 119.070 -0.239 0.000 2.520 274 H HA 0.128 4.684 4.556 0.001 0.000 0.279 274 H C 1.299 176.404 175.328 -0.372 0.000 0.990 274 H CA 1.046 56.862 56.048 -0.387 0.000 1.288 274 H CB 0.286 29.671 29.762 -0.629 0.000 1.446 274 H HN 0.513 nan 8.280 nan 0.000 0.538 275 H N 0.177 119.327 119.070 0.134 0.000 2.581 275 H HA 0.132 4.688 4.556 0.001 0.000 0.275 275 H C 0.301 175.676 175.328 0.078 0.000 1.126 275 H CA -0.375 55.732 56.048 0.098 0.000 1.097 275 H CB 0.334 30.153 29.762 0.096 0.000 1.626 275 H HN 0.140 nan 8.280 nan 0.000 0.565 276 N N 1.505 120.280 118.700 0.125 0.000 2.681 276 N HA -0.180 4.560 4.740 0.001 0.000 0.250 276 N C 0.124 175.754 175.510 0.201 0.000 1.133 276 N CA 0.755 53.875 53.050 0.117 0.000 0.732 276 N CB -0.575 37.969 38.487 0.095 0.000 1.107 276 N HN 0.489 nan 8.380 nan 0.000 0.559 277 E N 0.287 120.615 120.200 0.214 0.000 2.442 277 E HA 0.044 4.395 4.350 0.001 0.000 0.260 277 E C 0.973 177.754 176.600 0.302 0.000 1.148 277 E CA 0.470 56.998 56.400 0.213 0.000 0.976 277 E CB 0.435 30.244 29.700 0.181 0.000 0.967 277 E HN 0.434 nan 8.360 nan 0.000 0.454 278 T N -2.173 112.484 114.554 0.171 0.000 2.918 278 T HA 0.467 4.818 4.350 0.001 0.000 0.283 278 T C 1.214 175.875 174.700 -0.065 0.000 1.001 278 T CA -0.257 61.833 62.100 -0.018 0.000 1.041 278 T CB 1.506 70.294 68.868 -0.133 0.000 1.028 278 T HN 0.380 nan 8.240 nan 0.000 0.511 279 A N 1.346 123.995 122.820 -0.285 0.000 1.917 279 A HA -0.123 4.198 4.320 0.001 0.000 0.219 279 A C 1.977 179.532 177.584 -0.049 0.000 1.182 279 A CA 1.924 53.880 52.037 -0.136 0.000 0.633 279 A CB -1.014 17.847 19.000 -0.231 0.000 0.819 279 A HN 0.905 nan 8.150 nan 0.000 0.448 280 D N -0.869 119.481 120.400 -0.083 0.000 2.091 280 D HA -0.087 4.553 4.640 0.001 0.000 0.199 280 D C 2.195 178.536 176.300 0.068 0.000 0.980 280 D CA 0.790 54.792 54.000 0.004 0.000 0.831 280 D CB -0.370 40.406 40.800 -0.040 0.000 0.987 280 D HN 0.120 nan 8.370 nan 0.000 0.460 281 R N 0.876 121.395 120.500 0.031 0.000 2.096 281 R HA -0.068 4.273 4.340 0.001 0.000 0.240 281 R C 2.133 178.478 176.300 0.075 0.000 1.139 281 R CA 1.264 57.393 56.100 0.048 0.000 0.952 281 R CB -0.976 29.350 30.300 0.043 0.000 0.854 281 R HN 0.182 nan 8.270 nan 0.000 0.436 282 A N -0.201 122.675 122.820 0.094 0.000 1.877 282 A HA -0.220 4.101 4.320 0.001 0.000 0.216 282 A C 2.106 179.782 177.584 0.153 0.000 1.186 282 A CA 1.402 53.509 52.037 0.117 0.000 0.620 282 A CB -0.878 18.194 19.000 0.120 0.000 0.822 282 A HN 0.424 nan 8.150 nan 0.000 0.443 283 Y N 1.050 121.370 120.300 0.033 0.000 2.256 283 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 283 Y C 2.145 178.115 175.900 0.117 0.000 1.155 283 Y CA 2.110 60.250 58.100 0.066 0.000 1.203 283 Y CB -0.271 38.197 38.460 0.014 0.000 0.980 283 Y HN 0.523 nan 8.280 nan 0.000 0.530 284 E N -0.654 119.563 120.200 0.029 0.000 2.152 284 E HA -0.158 4.192 4.350 0.001 0.000 0.192 284 E C 2.153 178.712 176.600 -0.069 0.000 0.983 284 E CA 0.598 56.961 56.400 -0.061 0.000 0.818 284 E CB -0.224 29.473 29.700 -0.005 0.000 0.758 284 E HN 0.342 nan 8.360 nan 0.000 0.467 285 L N 0.584 121.804 121.223 -0.006 0.000 2.131 285 L HA -0.186 4.155 4.340 0.001 0.000 0.210 285 L C 2.123 178.980 176.870 -0.022 0.000 1.092 285 L CA 1.757 56.596 54.840 -0.002 0.000 0.759 285 L CB -0.502 41.586 42.059 0.049 0.000 0.903 285 L HN 0.225 nan 8.230 nan 0.000 0.435 286 Y N 0.286 120.490 120.300 -0.160 0.000 2.263 286 Y HA -0.132 4.419 4.550 0.001 0.000 0.292 286 Y C 2.357 178.068 175.900 -0.314 0.000 1.130 286 Y CA 1.364 59.339 58.100 -0.208 0.000 1.179 286 Y CB -0.160 38.186 38.460 -0.190 0.000 0.998 286 Y HN 0.105 nan 8.280 nan 0.000 0.532 287 L N -0.009 120.945 121.223 -0.448 0.000 2.291 287 L HA -0.109 4.232 4.340 0.001 0.000 0.214 287 L C 2.454 179.103 176.870 -0.369 0.000 1.120 287 L CA 1.197 55.735 54.840 -0.503 0.000 0.799 287 L CB -0.630 41.193 42.059 -0.393 0.000 0.925 287 L HN 0.338 nan 8.230 nan 0.000 0.446 288 S N -1.654 113.885 115.700 -0.268 0.000 2.461 288 S HA 0.011 4.481 4.470 0.001 0.000 0.228 288 S C 0.746 175.218 174.600 -0.214 0.000 1.005 288 S CA 0.064 58.147 58.200 -0.195 0.000 0.942 288 S CB 0.080 63.207 63.200 -0.122 0.000 0.776 288 S HN 0.352 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.029 120.200 -0.285 0.000 2.725 289 E HA 0.000 4.351 4.350 0.001 0.000 0.291 289 E CA 0.000 56.228 56.400 -0.287 0.000 0.976 289 E CB 0.000 29.584 29.700 -0.194 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440