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 3gkf_1_B 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 XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 3.962 3.960 0.004 0.000 0.244 10 G C 0.000 174.916 174.900 0.026 0.000 0.946 10 G CA 0.000 45.118 45.100 0.031 0.000 0.502 11 K N 0.662 121.097 120.400 0.058 0.000 2.164 11 K HA 0.508 4.830 4.320 0.004 0.000 0.258 11 K C -1.609 175.022 176.600 0.052 0.000 0.951 11 K CA -0.767 55.533 56.287 0.021 0.000 0.844 11 K CB 1.946 34.492 32.500 0.077 0.000 1.099 11 K HN 0.048 nan 8.250 nan 0.000 0.435 12 D N 2.505 122.858 120.400 -0.077 0.000 2.453 12 D HA 0.200 4.842 4.640 0.004 0.000 0.238 12 D C -0.425 175.811 176.300 -0.107 0.000 1.088 12 D CA -0.444 53.552 54.000 -0.005 0.000 0.854 12 D CB 0.457 41.252 40.800 -0.009 0.000 1.076 12 D HN 0.359 nan 8.370 nan 0.000 0.533 13 F N 2.010 121.961 119.950 0.002 0.000 2.765 13 F HA 0.179 4.709 4.527 0.004 0.000 0.302 13 F C 1.395 177.197 175.800 0.003 0.000 1.111 13 F CA -0.450 57.551 58.000 0.002 0.000 1.359 13 F CB 0.026 39.026 39.000 0.001 0.000 1.097 13 F HN 0.316 nan 8.300 nan 0.000 0.577 14 R N 1.350 121.937 120.500 0.146 0.000 3.188 14 R HA -0.222 4.120 4.340 0.004 0.000 0.247 14 R C 0.636 176.993 176.300 0.095 0.000 0.918 14 R CA 0.835 56.987 56.100 0.088 0.000 0.629 14 R CB -2.179 28.151 30.300 0.050 0.000 1.087 14 R HN 0.419 nan 8.270 nan 0.000 0.462 15 T N -2.090 112.525 114.554 0.101 0.000 2.962 15 T HA -0.169 4.183 4.350 0.004 0.000 0.270 15 T C 1.261 175.987 174.700 0.043 0.000 1.088 15 T CA 0.986 63.127 62.100 0.068 0.000 1.127 15 T CB -0.251 68.643 68.868 0.043 0.000 0.883 15 T HN 0.637 nan 8.240 nan 0.000 0.493 16 D N 0.718 121.142 120.400 0.040 0.000 2.312 16 D HA -0.076 4.566 4.640 0.004 0.000 0.211 16 D C 0.928 177.244 176.300 0.027 0.000 0.964 16 D CA 0.440 54.457 54.000 0.028 0.000 0.877 16 D CB -0.155 40.660 40.800 0.025 0.000 0.924 16 D HN 0.419 nan 8.370 nan 0.000 0.515 17 Q N 1.170 120.990 119.800 0.033 0.000 2.339 17 Q HA 0.334 4.676 4.340 0.004 0.000 0.268 17 Q C -2.645 173.375 176.000 0.033 0.000 1.027 17 Q CA -1.873 53.947 55.803 0.029 0.000 0.759 17 Q CB 2.513 31.268 28.738 0.028 0.000 1.244 17 Q HN 0.041 nan 8.270 nan 0.000 0.464 18 P HA 0.080 nan 4.420 nan 0.000 0.290 18 P C -1.127 176.191 177.300 0.029 0.000 1.276 18 P CA -0.507 62.610 63.100 0.029 0.000 0.808 18 P CB 1.106 32.819 31.700 0.022 0.000 0.966 19 Q N 2.660 122.480 119.800 0.032 0.000 2.286 19 Q HA 0.072 4.414 4.340 0.004 0.000 0.290 19 Q C -0.784 175.233 176.000 0.028 0.000 1.049 19 Q CA 0.509 56.331 55.803 0.031 0.000 0.923 19 Q CB 0.423 29.181 28.738 0.034 0.000 1.183 19 Q HN 0.330 nan 8.270 nan 0.000 0.383 20 K N 3.193 123.611 120.400 0.029 0.000 2.422 20 K HA 0.362 4.684 4.320 0.004 0.000 0.251 20 K C -1.277 175.344 176.600 0.034 0.000 0.933 20 K CA -0.859 55.445 56.287 0.028 0.000 0.798 20 K CB 1.295 33.810 32.500 0.025 0.000 1.238 20 K HN 0.616 nan 8.250 nan 0.000 0.428 21 N N 2.424 121.145 118.700 0.035 0.000 2.488 21 N HA 0.229 4.971 4.740 0.004 0.000 0.274 21 N C -0.731 174.807 175.510 0.048 0.000 1.111 21 N CA -0.238 52.838 53.050 0.044 0.000 0.974 21 N CB 0.537 39.049 38.487 0.042 0.000 1.089 21 N HN 0.401 nan 8.380 nan 0.000 0.465 22 I N 3.886 124.493 120.570 0.061 0.000 2.452 22 I HA 0.150 4.322 4.170 0.004 0.000 0.287 22 I C -1.534 174.630 176.117 0.079 0.000 1.079 22 I CA -1.263 60.075 61.300 0.063 0.000 1.387 22 I CB 0.129 38.172 38.000 0.071 0.000 1.404 22 I HN 0.374 nan 8.210 nan 0.000 0.522 23 P HA 0.064 nan 4.420 nan 0.000 0.269 23 P C -0.988 176.377 177.300 0.109 0.000 1.215 23 P CA -0.155 62.986 63.100 0.069 0.000 0.780 23 P CB 0.327 32.041 31.700 0.023 0.000 0.898 24 F N 1.749 121.675 119.950 -0.040 0.000 2.361 24 F HA 0.256 4.785 4.527 0.003 0.000 0.364 24 F C 1.256 177.016 175.800 -0.068 0.000 1.117 24 F CA -0.242 57.721 58.000 -0.061 0.000 1.071 24 F CB 0.976 39.931 39.000 -0.076 0.000 1.188 24 F HN 0.304 nan 8.300 nan 0.000 0.464 25 T N 2.762 117.039 114.554 -0.462 0.000 3.037 25 T HA 0.104 4.456 4.350 0.004 0.000 0.251 25 T C 0.687 175.182 174.700 -0.342 0.000 1.079 25 T CA -0.159 61.764 62.100 -0.294 0.000 1.067 25 T CB -0.189 68.546 68.868 -0.223 0.000 0.948 25 T HN 0.369 nan 8.240 nan 0.000 0.496 26 L N 3.012 123.879 121.223 -0.594 0.000 2.615 26 L HA 0.152 4.495 4.340 0.004 0.000 0.284 26 L C 0.558 177.286 176.870 -0.237 0.000 1.237 26 L CA -0.054 54.526 54.840 -0.434 0.000 0.905 26 L CB -0.071 41.701 42.059 -0.477 0.000 1.149 26 L HN 0.224 nan 8.230 nan 0.000 0.499 27 K N 4.908 125.162 120.400 -0.244 0.000 2.453 27 K HA 0.219 4.541 4.320 0.004 0.000 0.280 27 K C 1.034 177.555 176.600 -0.131 0.000 1.045 27 K CA 0.807 56.991 56.287 -0.172 0.000 1.059 27 K CB -0.216 32.176 32.500 -0.180 0.000 0.901 27 K HN 0.989 nan 8.250 nan 0.000 0.475 28 G N 3.201 111.953 108.800 -0.079 0.000 2.155 28 G HA2 -0.281 3.682 3.960 0.004 0.000 0.257 28 G HA3 -0.281 3.682 3.960 0.004 0.000 0.257 28 G C 0.328 175.210 174.900 -0.030 0.000 0.983 28 G CA 0.266 45.332 45.100 -0.056 0.000 0.676 28 G HN 0.684 nan 8.290 nan 0.000 0.528 29 C N 0.615 119.923 119.300 0.013 0.000 2.742 29 C HA 0.600 5.062 4.460 0.004 0.000 0.283 29 C C 2.258 177.331 174.990 0.138 0.000 1.451 29 C CA 0.051 59.110 59.018 0.070 0.000 1.785 29 C CB -0.321 27.509 27.740 0.149 0.000 2.664 29 C HN 0.731 nan 8.230 nan 0.000 0.544 30 G N 0.434 109.294 108.800 0.100 0.000 2.813 30 G HA2 0.287 4.249 3.960 0.004 0.000 0.209 30 G HA3 0.287 4.249 3.960 0.004 0.000 0.209 30 G C 0.967 175.877 174.900 0.017 0.000 1.150 30 G CA 0.917 46.083 45.100 0.110 0.000 0.785 30 G HN 0.621 nan 8.290 nan 0.000 0.535 31 A N 0.384 123.194 122.820 -0.017 0.000 2.749 31 A HA 0.693 5.015 4.320 0.004 0.000 0.299 31 A C 0.017 177.566 177.584 -0.058 0.000 1.105 31 A CA -0.397 51.620 52.037 -0.033 0.000 0.987 31 A CB -0.007 18.981 19.000 -0.020 0.000 1.180 31 A HN 0.198 nan 8.150 nan 0.000 0.528 32 L N -0.465 120.695 121.223 -0.106 0.000 2.330 32 L HA 0.435 4.777 4.340 0.004 0.000 0.271 32 L C -0.052 176.739 176.870 -0.131 0.000 1.013 32 L CA -1.081 53.687 54.840 -0.120 0.000 0.816 32 L CB 1.554 43.521 42.059 -0.153 0.000 1.287 32 L HN 0.324 nan 8.230 nan 0.000 0.435 33 D N -0.023 120.332 120.400 -0.076 0.000 2.378 33 D HA -0.102 4.540 4.640 0.004 0.000 0.238 33 D C 0.642 176.928 176.300 -0.024 0.000 1.180 33 D CA 0.285 54.274 54.000 -0.019 0.000 0.895 33 D CB 0.852 41.663 40.800 0.017 0.000 1.192 33 D HN 0.423 nan 8.370 nan 0.000 0.438 34 W N 2.300 123.527 121.300 -0.122 0.000 2.318 34 W HA -0.149 4.512 4.660 0.003 0.000 0.313 34 W C 2.152 178.599 176.519 -0.119 0.000 1.221 34 W CA 2.078 59.344 57.345 -0.132 0.000 1.266 34 W CB -0.570 28.840 29.460 -0.084 0.000 1.150 34 W HN 0.568 nan 8.180 nan 0.000 0.496 35 G N 0.188 109.212 108.800 0.374 0.000 2.440 35 G HA2 -0.360 3.602 3.960 0.004 0.000 0.218 35 G HA3 -0.360 3.602 3.960 0.004 0.000 0.218 35 G C 1.455 176.335 174.900 -0.032 0.000 1.154 35 G CA 1.222 46.478 45.100 0.259 0.000 0.767 35 G HN 0.404 nan 8.290 nan 0.000 0.552 36 M N -0.127 119.432 119.600 -0.068 0.000 2.132 36 M HA -0.009 4.473 4.480 0.004 0.000 0.263 36 M C 2.681 178.861 176.300 -0.200 0.000 1.065 36 M CA 1.409 56.647 55.300 -0.103 0.000 1.122 36 M CB -0.086 32.465 32.600 -0.082 0.000 1.365 36 M HN 0.240 nan 8.290 nan 0.000 0.411 37 Q N -0.883 118.692 119.800 -0.374 0.000 2.124 37 Q HA -0.175 4.167 4.340 0.004 0.000 0.202 37 Q C 2.192 177.917 176.000 -0.458 0.000 0.977 37 Q CA 1.771 57.216 55.803 -0.597 0.000 0.850 37 Q CB -0.203 27.861 28.738 -1.123 0.000 0.901 37 Q HN 0.589 nan 8.270 nan 0.000 0.429 38 S N 0.461 115.808 115.700 -0.588 0.000 2.356 38 S HA -0.166 4.306 4.470 0.004 0.000 0.223 38 S C 1.855 176.342 174.600 -0.188 0.000 1.032 38 S CA 1.130 59.013 58.200 -0.528 0.000 1.005 38 S CB 0.035 62.807 63.200 -0.713 0.000 0.867 38 S HN 0.276 nan 8.310 nan 0.000 0.449 39 R N 0.330 120.761 120.500 -0.115 0.000 2.073 39 R HA 0.006 4.348 4.340 0.004 0.000 0.234 39 R C 2.419 178.727 176.300 0.014 0.000 1.134 39 R CA 1.684 57.764 56.100 -0.033 0.000 0.952 39 R CB -0.588 29.700 30.300 -0.020 0.000 0.850 39 R HN 0.407 nan 8.270 nan 0.000 0.433 40 L N 0.114 121.361 121.223 0.040 0.000 2.079 40 L HA -0.208 4.134 4.340 0.004 0.000 0.210 40 L C 2.344 179.349 176.870 0.226 0.000 1.081 40 L CA 1.178 56.120 54.840 0.171 0.000 0.752 40 L CB -0.358 41.804 42.059 0.171 0.000 0.896 40 L HN 0.174 nan 8.230 nan 0.000 0.433 41 S N -0.787 115.005 115.700 0.153 0.000 2.423 41 S HA -0.102 4.370 4.470 0.004 0.000 0.231 41 S C 2.018 176.662 174.600 0.074 0.000 1.014 41 S CA 0.834 59.115 58.200 0.135 0.000 0.965 41 S CB -0.136 63.124 63.200 0.099 0.000 0.785 41 S HN 0.345 nan 8.310 nan 0.000 0.495 42 R N 0.545 121.069 120.500 0.040 0.000 2.081 42 R HA 0.019 4.361 4.340 0.004 0.000 0.235 42 R C 2.074 178.374 176.300 0.000 0.000 1.131 42 R CA 1.203 57.313 56.100 0.017 0.000 0.960 42 R CB -0.396 29.905 30.300 0.002 0.000 0.856 42 R HN 0.427 nan 8.270 nan 0.000 0.436 43 I N -0.439 120.129 120.570 -0.003 0.000 2.235 43 I HA -0.127 4.045 4.170 0.004 0.000 0.241 43 I C 0.351 176.311 176.117 -0.263 0.000 1.085 43 I CA 0.845 62.057 61.300 -0.147 0.000 1.378 43 I CB -0.024 37.862 38.000 -0.189 0.000 1.076 43 I HN -0.085 nan 8.210 nan 0.000 0.415 44 F N 2.052 121.993 119.950 -0.015 0.000 2.405 44 F HA 0.238 4.768 4.527 0.003 0.000 0.355 44 F C 0.723 176.481 175.800 -0.069 0.000 1.121 44 F CA -0.796 57.177 58.000 -0.045 0.000 1.112 44 F CB 0.172 39.133 39.000 -0.065 0.000 1.126 44 F HN 0.002 nan 8.300 nan 0.000 0.481 45 N N 5.571 124.299 118.700 0.047 0.000 2.411 45 N HA 0.000 4.743 4.740 0.004 0.000 0.261 45 N C -1.917 173.566 175.510 -0.045 0.000 1.248 45 N CA -1.054 51.987 53.050 -0.015 0.000 0.885 45 N CB 1.360 39.787 38.487 -0.099 0.000 1.062 45 N HN 0.219 nan 8.380 nan 0.000 0.471 46 P HA -0.073 nan 4.420 nan 0.000 0.217 46 P C 1.075 178.312 177.300 -0.105 0.000 1.151 46 P CA 1.197 64.239 63.100 -0.097 0.000 0.828 46 P CB 0.353 32.019 31.700 -0.057 0.000 0.788 47 K N -0.385 119.973 120.400 -0.069 0.000 2.002 47 K HA -0.092 4.230 4.320 0.004 0.000 0.209 47 K C 2.095 178.640 176.600 -0.092 0.000 1.048 47 K CA 2.332 58.582 56.287 -0.062 0.000 0.930 47 K CB -1.641 30.845 32.500 -0.024 0.000 0.714 47 K HN 0.306 nan 8.250 nan 0.000 0.438 48 T N -2.889 111.581 114.554 -0.139 0.000 3.037 48 T HA 0.170 4.522 4.350 0.004 0.000 0.251 48 T C 1.254 175.856 174.700 -0.164 0.000 1.079 48 T CA 0.816 62.809 62.100 -0.178 0.000 1.067 48 T CB 0.180 68.856 68.868 -0.319 0.000 0.948 48 T HN 0.374 nan 8.240 nan 0.000 0.496 49 G N 1.274 109.990 108.800 -0.141 0.000 2.198 49 G HA2 -0.234 3.728 3.960 0.004 0.000 0.260 49 G HA3 -0.234 3.728 3.960 0.004 0.000 0.260 49 G C -0.156 174.757 174.900 0.022 0.000 1.025 49 G CA 0.577 45.618 45.100 -0.097 0.000 0.769 49 G HN 0.756 nan 8.290 nan 0.000 0.507 50 K N -1.435 118.965 120.400 -0.001 0.000 2.495 50 K HA 0.792 5.114 4.320 0.004 0.000 0.268 50 K C -0.751 175.848 176.600 -0.003 0.000 1.008 50 K CA -0.561 55.765 56.287 0.066 0.000 0.882 50 K CB 2.238 34.681 32.500 -0.097 0.000 1.443 50 K HN 0.111 nan 8.250 nan 0.000 0.447 51 T N 0.243 114.809 114.554 0.020 0.000 2.916 51 T HA 0.433 4.785 4.350 0.004 0.000 0.305 51 T C -1.685 173.043 174.700 0.046 0.000 1.119 51 T CA -0.575 61.504 62.100 -0.035 0.000 1.008 51 T CB 1.331 69.920 68.868 -0.465 0.000 1.129 51 T HN 0.177 nan 8.240 nan 0.000 0.480 52 V N 5.705 125.655 119.914 0.060 0.000 2.347 52 V HA 0.508 4.630 4.120 0.004 0.000 0.280 52 V C 0.157 176.251 176.094 -0.001 0.000 1.021 52 V CA -0.653 61.654 62.300 0.011 0.000 0.847 52 V CB 1.204 33.006 31.823 -0.036 0.000 0.990 52 V HN 0.871 nan 8.190 nan 0.000 0.444 53 M N 6.242 125.847 119.600 0.007 0.000 2.205 53 M HA 0.570 5.052 4.480 0.004 0.000 0.344 53 M C -1.456 174.905 176.300 0.101 0.000 1.085 53 M CA -0.910 54.401 55.300 0.019 0.000 1.001 53 M CB 1.512 34.096 32.600 -0.027 0.000 1.626 53 M HN 0.575 nan 8.290 nan 0.000 0.442 54 L N 5.821 127.141 121.223 0.161 0.000 2.272 54 L HA 0.634 4.977 4.340 0.004 0.000 0.284 54 L C -0.869 176.213 176.870 0.352 0.000 1.045 54 L CA 0.062 55.072 54.840 0.283 0.000 0.842 54 L CB 0.716 42.975 42.059 0.335 0.000 1.224 54 L HN 0.753 nan 8.230 nan 0.000 0.430 55 A N 5.441 128.438 122.820 0.295 0.000 2.260 55 A HA 0.607 4.929 4.320 0.004 0.000 0.308 55 A C -0.489 177.246 177.584 0.251 0.000 1.254 55 A CA -0.475 51.647 52.037 0.140 0.000 0.874 55 A CB -0.219 18.813 19.000 0.053 0.000 1.153 55 A HN 0.734 nan 8.150 nan 0.000 0.527 56 F N 1.377 121.314 119.950 -0.021 0.000 2.679 56 F HA 0.312 4.841 4.527 0.004 0.000 0.354 56 F C 0.305 176.092 175.800 -0.022 0.000 1.423 56 F CA -0.956 57.007 58.000 -0.062 0.000 1.141 56 F CB 0.525 39.440 39.000 -0.142 0.000 1.168 56 F HN 0.452 nan 8.300 nan 0.000 0.530 57 D N -1.054 119.190 120.400 -0.261 0.000 2.349 57 D HA -0.090 4.552 4.640 0.004 0.000 0.214 57 D C 1.234 177.614 176.300 0.133 0.000 1.063 57 D CA 0.136 54.068 54.000 -0.113 0.000 0.847 57 D CB -0.696 40.022 40.800 -0.136 0.000 0.933 57 D HN 0.519 nan 8.370 nan 0.000 0.513 58 H N 1.049 120.235 119.070 0.194 0.000 2.489 58 H HA -0.018 4.540 4.556 0.003 0.000 0.293 58 H C 2.181 177.472 175.328 -0.063 0.000 1.066 58 H CA 1.195 57.322 56.048 0.132 0.000 1.305 58 H CB -0.296 29.508 29.762 0.070 0.000 1.386 58 H HN 0.335 nan 8.280 nan 0.000 0.551 59 G N 1.618 110.503 108.800 0.142 0.000 2.499 59 G HA2 -0.334 3.628 3.960 0.004 0.000 0.221 59 G HA3 -0.334 3.628 3.960 0.004 0.000 0.221 59 G C 1.580 176.528 174.900 0.080 0.000 1.109 59 G CA 0.965 46.102 45.100 0.062 0.000 0.749 59 G HN 0.642 nan 8.290 nan 0.000 0.568 60 Y N 1.069 121.450 120.300 0.135 0.000 2.224 60 Y HA 0.003 4.555 4.550 0.003 0.000 0.289 60 Y C 1.902 177.968 175.900 0.277 0.000 1.146 60 Y CA 1.315 59.526 58.100 0.185 0.000 1.182 60 Y CB -0.595 37.968 38.460 0.172 0.000 0.983 60 Y HN 0.319 nan 8.280 nan 0.000 0.524 61 F N -1.854 117.846 119.950 -0.416 0.000 2.746 61 F HA 0.461 4.990 4.527 0.003 0.000 0.320 61 F C 1.356 177.072 175.800 -0.139 0.000 1.097 61 F CA -0.422 57.421 58.000 -0.261 0.000 1.195 61 F CB -0.055 38.709 39.000 -0.393 0.000 1.056 61 F HN -0.028 nan 8.300 nan 0.000 0.562 62 Q N 1.391 120.759 119.800 -0.720 0.000 2.280 62 Q HA 0.374 4.716 4.340 0.004 0.000 0.228 62 Q C 1.158 177.006 176.000 -0.254 0.000 0.857 62 Q CA 0.277 55.714 55.803 -0.611 0.000 0.939 62 Q CB 1.282 29.556 28.738 -0.775 0.000 1.114 62 Q HN 0.603 nan 8.270 nan 0.000 0.514 63 G N 2.189 110.902 108.800 -0.145 0.000 2.598 63 G HA2 -0.238 3.725 3.960 0.004 0.000 0.244 63 G HA3 -0.238 3.725 3.960 0.004 0.000 0.244 63 G C -2.527 172.345 174.900 -0.047 0.000 1.302 63 G CA -0.748 44.314 45.100 -0.062 0.000 0.903 63 G HN 0.103 nan 8.290 nan 0.000 0.575 64 P HA 0.334 nan 4.420 nan 0.000 0.249 64 P C 0.513 177.803 177.300 -0.016 0.000 1.737 64 P CA 0.134 63.230 63.100 -0.007 0.000 1.128 64 P CB 0.158 31.858 31.700 -0.001 0.000 1.942 65 T N 1.650 116.189 114.554 -0.025 0.000 2.855 65 T HA 0.060 4.412 4.350 0.004 0.000 0.322 65 T C 0.572 175.283 174.700 0.018 0.000 1.088 65 T CA 0.400 62.487 62.100 -0.023 0.000 1.104 65 T CB -0.006 68.838 68.868 -0.040 0.000 0.996 65 T HN 0.223 nan 8.240 nan 0.000 0.549 66 T N 2.484 117.052 114.554 0.024 0.000 2.867 66 T HA 0.387 4.740 4.350 0.004 0.000 0.297 66 T C 1.490 176.259 174.700 0.115 0.000 0.989 66 T CA 0.505 62.632 62.100 0.044 0.000 1.159 66 T CB 0.226 69.106 68.868 0.020 0.000 0.928 66 T HN 0.963 nan 8.240 nan 0.000 0.538 67 G N 2.583 111.449 108.800 0.109 0.000 2.217 67 G HA2 -0.237 3.725 3.960 0.004 0.000 0.246 67 G HA3 -0.237 3.725 3.960 0.004 0.000 0.246 67 G C 0.530 175.522 174.900 0.153 0.000 0.990 67 G CA 0.074 45.289 45.100 0.192 0.000 0.627 67 G HN 0.678 nan 8.290 nan 0.000 0.522 68 L N 0.241 121.507 121.223 0.071 0.000 2.857 68 L HA 0.426 4.768 4.340 0.004 0.000 0.249 68 L C 1.924 178.802 176.870 0.012 0.000 1.172 68 L CA 0.144 54.980 54.840 -0.007 0.000 0.980 68 L CB 0.447 42.498 42.059 -0.013 0.000 1.299 68 L HN 0.090 nan 8.230 nan 0.000 0.535 69 E N 0.996 121.207 120.200 0.017 0.000 2.038 69 E HA -0.077 4.275 4.350 0.004 0.000 0.195 69 E C 0.598 177.202 176.600 0.007 0.000 1.000 69 E CA 1.183 57.589 56.400 0.011 0.000 0.803 69 E CB 0.121 29.826 29.700 0.008 0.000 0.750 69 E HN 0.156 nan 8.360 nan 0.000 0.448 70 R N 0.853 121.350 120.500 -0.005 0.000 2.402 70 R HA 0.194 4.536 4.340 0.004 0.000 0.290 70 R C 0.526 176.805 176.300 -0.035 0.000 1.321 70 R CA -0.202 55.891 56.100 -0.012 0.000 1.283 70 R CB 0.633 30.923 30.300 -0.016 0.000 1.111 70 R HN 0.133 nan 8.270 nan 0.000 0.578 71 I N 1.663 122.218 120.570 -0.025 0.000 2.194 71 I HA -0.333 3.839 4.170 0.004 0.000 0.246 71 I C 1.891 177.952 176.117 -0.093 0.000 1.093 71 I CA 1.701 62.957 61.300 -0.074 0.000 1.355 71 I CB -0.649 37.361 38.000 0.015 0.000 1.046 71 I HN 0.482 nan 8.210 nan 0.000 0.413 72 D N 0.529 120.911 120.400 -0.029 0.000 2.221 72 D HA -0.195 4.448 4.640 0.004 0.000 0.204 72 D C 2.085 178.342 176.300 -0.071 0.000 0.982 72 D CA 1.334 55.321 54.000 -0.022 0.000 0.857 72 D CB -0.260 40.545 40.800 0.009 0.000 0.934 72 D HN 0.402 nan 8.370 nan 0.000 0.475 73 I N -0.320 120.203 120.570 -0.079 0.000 3.136 73 I HA -0.046 4.126 4.170 0.004 0.000 0.262 73 I C 2.101 178.147 176.117 -0.118 0.000 1.132 73 I CA 0.055 61.305 61.300 -0.084 0.000 1.450 73 I CB 0.045 38.013 38.000 -0.053 0.000 1.315 73 I HN -0.176 nan 8.210 nan 0.000 0.460 74 N N 0.874 119.508 118.700 -0.111 0.000 2.058 74 N HA -0.099 4.643 4.740 0.004 0.000 0.191 74 N C 1.598 176.996 175.510 -0.186 0.000 1.037 74 N CA 1.580 54.563 53.050 -0.111 0.000 0.848 74 N CB 0.114 38.559 38.487 -0.070 0.000 1.021 74 N HN 0.138 nan 8.380 nan 0.000 0.422 75 I N -0.178 120.216 120.570 -0.293 0.000 3.228 75 I HA 0.154 4.327 4.170 0.004 0.000 0.279 75 I C 2.019 177.598 176.117 -0.897 0.000 1.221 75 I CA 0.359 61.367 61.300 -0.486 0.000 1.458 75 I CB -1.379 36.263 38.000 -0.597 0.000 1.105 75 I HN 0.048 nan 8.210 nan 0.000 0.445 76 A N 2.717 125.063 122.820 -0.789 0.000 1.892 76 A HA -0.135 4.187 4.320 0.004 0.000 0.218 76 A C 0.074 177.163 177.584 -0.825 0.000 1.188 76 A CA 1.874 53.305 52.037 -1.010 0.000 0.631 76 A CB -2.090 16.703 19.000 -0.345 0.000 0.822 76 A HN 0.286 nan 8.150 nan 0.000 0.447 77 P HA -0.117 nan 4.420 nan 0.000 0.219 77 P C 1.316 178.525 177.300 -0.151 0.000 1.146 77 P CA 0.832 63.804 63.100 -0.212 0.000 0.808 77 P CB -0.195 31.431 31.700 -0.123 0.000 0.779 78 L N -2.702 118.349 121.223 -0.287 0.000 2.313 78 L HA -0.049 4.293 4.340 0.004 0.000 0.214 78 L C 2.332 179.245 176.870 0.071 0.000 1.119 78 L CA 0.756 55.565 54.840 -0.050 0.000 0.809 78 L CB -0.840 41.154 42.059 -0.110 0.000 0.933 78 L HN -0.114 nan 8.230 nan 0.000 0.449 79 F N 1.431 121.381 119.950 0.000 0.000 2.095 79 F HA -0.249 4.280 4.527 0.003 0.000 0.298 79 F C 2.531 178.294 175.800 -0.061 0.000 1.104 79 F CA 1.326 59.317 58.000 -0.014 0.000 1.232 79 F CB -1.136 37.849 39.000 -0.026 0.000 0.987 79 F HN 0.267 nan 8.300 nan 0.000 0.475 80 E N -0.773 119.426 120.200 -0.002 0.000 2.267 80 E HA -0.209 4.144 4.350 0.004 0.000 0.197 80 E C 0.946 177.367 176.600 -0.298 0.000 0.998 80 E CA 1.591 57.864 56.400 -0.213 0.000 0.830 80 E CB -0.695 28.773 29.700 -0.386 0.000 0.751 80 E HN 0.565 nan 8.360 nan 0.000 0.491 81 H N 0.233 119.342 119.070 0.066 0.000 2.505 81 H HA 0.506 5.064 4.556 0.003 0.000 0.289 81 H C 0.140 175.487 175.328 0.032 0.000 1.052 81 H CA 0.232 56.301 56.048 0.035 0.000 1.156 81 H CB 0.344 30.120 29.762 0.023 0.000 1.507 81 H HN 0.150 nan 8.280 nan 0.000 0.548 82 A N 0.614 123.506 122.820 0.121 0.000 2.337 82 A HA 0.273 4.595 4.320 0.004 0.000 0.331 82 A C 0.453 178.063 177.584 0.044 0.000 1.137 82 A CA -0.666 51.429 52.037 0.097 0.000 0.807 82 A CB 1.494 20.587 19.000 0.155 0.000 1.250 82 A HN 0.003 nan 8.150 nan 0.000 0.468 83 D N -0.190 120.219 120.400 0.015 0.000 2.137 83 D HA 0.056 4.698 4.640 0.004 0.000 0.202 83 D C 0.270 176.559 176.300 -0.017 0.000 0.970 83 D CA 1.746 55.746 54.000 0.001 0.000 0.837 83 D CB 0.418 41.219 40.800 0.002 0.000 0.981 83 D HN 0.285 nan 8.370 nan 0.000 0.475 84 V N 0.771 120.672 119.914 -0.023 0.000 2.808 84 V HA 0.341 4.463 4.120 0.004 0.000 0.308 84 V C -1.429 174.665 176.094 0.000 0.000 1.099 84 V CA -0.792 61.482 62.300 -0.043 0.000 0.920 84 V CB 2.034 33.792 31.823 -0.109 0.000 1.014 84 V HN -0.103 nan 8.190 nan 0.000 0.425 85 L N 6.011 127.227 121.223 -0.011 0.000 2.360 85 L HA 0.684 5.026 4.340 0.004 0.000 0.271 85 L C -0.256 176.546 176.870 -0.113 0.000 1.057 85 L CA -0.514 54.344 54.840 0.031 0.000 0.803 85 L CB 1.715 43.783 42.059 0.015 0.000 1.207 85 L HN 0.727 nan 8.230 nan 0.000 0.445 86 M N 4.110 123.571 119.600 -0.231 0.000 2.165 86 M HA 0.568 5.050 4.480 0.004 0.000 0.283 86 M C -1.036 174.814 176.300 -0.751 0.000 0.978 86 M CA -0.245 54.837 55.300 -0.364 0.000 0.948 86 M CB 1.259 33.725 32.600 -0.223 0.000 1.599 86 M HN 0.910 nan 8.290 nan 0.000 0.450 87 C N 0.098 119.014 119.300 -0.639 0.000 3.336 87 C HA 0.900 5.362 4.460 0.004 0.000 0.339 87 C C 0.369 175.171 174.990 -0.313 0.000 1.468 87 C CA -0.318 58.300 59.018 -0.667 0.000 1.287 87 C CB 1.359 28.565 27.740 -0.890 0.000 1.682 87 C HN 0.918 nan 8.230 nan 0.000 0.451 88 T N -1.032 113.408 114.554 -0.190 0.000 2.849 88 T HA 0.375 4.727 4.350 0.004 0.000 0.284 88 T C 1.129 175.780 174.700 -0.081 0.000 1.004 88 T CA 0.022 62.057 62.100 -0.107 0.000 1.021 88 T CB 0.707 69.560 68.868 -0.024 0.000 1.013 88 T HN 1.108 nan 8.240 nan 0.000 0.527 89 R N 0.600 121.061 120.500 -0.065 0.000 2.115 89 R HA 0.062 4.404 4.340 0.004 0.000 0.230 89 R C 2.260 178.550 176.300 -0.018 0.000 1.111 89 R CA 1.289 57.361 56.100 -0.047 0.000 0.976 89 R CB -1.176 29.098 30.300 -0.044 0.000 0.870 89 R HN 0.705 nan 8.270 nan 0.000 0.445 90 G N 1.972 110.770 108.800 -0.003 0.000 2.433 90 G HA2 -0.162 3.801 3.960 0.004 0.000 0.216 90 G HA3 -0.162 3.801 3.960 0.004 0.000 0.216 90 G C 1.497 176.417 174.900 0.033 0.000 1.186 90 G CA 0.683 45.794 45.100 0.018 0.000 0.779 90 G HN 0.155 nan 8.290 nan 0.000 0.543 91 I N 0.490 121.087 120.570 0.046 0.000 2.252 91 I HA -0.069 4.103 4.170 0.004 0.000 0.245 91 I C 2.694 178.865 176.117 0.090 0.000 1.102 91 I CA 0.787 62.141 61.300 0.090 0.000 1.385 91 I CB -0.799 37.284 38.000 0.138 0.000 1.064 91 I HN 0.157 nan 8.210 nan 0.000 0.414 92 L N 1.074 122.321 121.223 0.041 0.000 2.012 92 L HA -0.206 4.136 4.340 0.004 0.000 0.210 92 L C 2.729 179.610 176.870 0.018 0.000 1.073 92 L CA 1.865 56.715 54.840 0.018 0.000 0.748 92 L CB -0.539 41.497 42.059 -0.038 0.000 0.891 92 L HN 0.084 nan 8.230 nan 0.000 0.431 93 R N -0.813 119.694 120.500 0.013 0.000 2.092 93 R HA -0.101 4.241 4.340 0.004 0.000 0.231 93 R C 2.340 178.656 176.300 0.026 0.000 1.119 93 R CA 1.532 57.640 56.100 0.012 0.000 0.970 93 R CB -0.369 29.935 30.300 0.007 0.000 0.864 93 R HN 0.643 nan 8.270 nan 0.000 0.440 94 S N -0.032 115.692 115.700 0.039 0.000 2.377 94 S HA -0.062 4.411 4.470 0.004 0.000 0.223 94 S C 1.832 176.465 174.600 0.055 0.000 1.030 94 S CA 1.081 59.307 58.200 0.043 0.000 0.970 94 S CB 0.055 63.282 63.200 0.045 0.000 0.830 94 S HN 0.264 nan 8.310 nan 0.000 0.473 95 V N -1.899 118.063 119.914 0.079 0.000 3.382 95 V HA 0.512 4.634 4.120 0.004 0.000 0.296 95 V C -0.213 175.970 176.094 0.149 0.000 1.529 95 V CA -0.637 61.724 62.300 0.101 0.000 1.048 95 V CB 0.187 32.072 31.823 0.103 0.000 0.878 95 V HN 0.236 nan 8.190 nan 0.000 0.442 96 V N 2.925 122.911 119.914 0.119 0.000 2.350 96 V HA 0.496 4.618 4.120 0.004 0.000 0.276 96 V C -2.439 173.679 176.094 0.040 0.000 1.028 96 V CA -1.685 60.665 62.300 0.082 0.000 0.860 96 V CB 1.166 32.961 31.823 -0.046 0.000 0.990 96 V HN 0.272 nan 8.190 nan 0.000 0.453 97 P HA 0.248 nan 4.420 nan 0.000 0.276 97 P C -2.081 175.223 177.300 0.006 0.000 1.235 97 P CA -1.441 61.689 63.100 0.051 0.000 0.772 97 P CB 0.596 32.347 31.700 0.085 0.000 0.871 98 P HA -0.206 nan 4.420 nan 0.000 0.216 98 P C 1.047 178.341 177.300 -0.009 0.000 1.150 98 P CA 1.601 64.693 63.100 -0.013 0.000 0.843 98 P CB -0.270 31.428 31.700 -0.004 0.000 0.787 99 A N -1.138 121.686 122.820 0.007 0.000 2.248 99 A HA -0.083 4.239 4.320 0.004 0.000 0.210 99 A C 1.857 179.451 177.584 0.016 0.000 1.174 99 A CA 1.417 53.461 52.037 0.012 0.000 0.750 99 A CB -1.605 17.406 19.000 0.019 0.000 0.780 99 A HN 0.186 nan 8.150 nan 0.000 0.478 100 T N 0.203 114.765 114.554 0.013 0.000 2.897 100 T HA -0.165 4.187 4.350 0.004 0.000 0.271 100 T C 1.101 175.799 174.700 -0.003 0.000 1.084 100 T CA 1.099 63.213 62.100 0.023 0.000 1.123 100 T CB -0.483 68.355 68.868 -0.049 0.000 0.865 100 T HN 0.674 nan 8.240 nan 0.000 0.496 101 N N 0.672 119.362 118.700 -0.018 0.000 2.710 101 N HA -0.176 4.566 4.740 0.004 0.000 0.249 101 N C -0.254 175.244 175.510 -0.020 0.000 1.059 101 N CA 0.473 53.515 53.050 -0.014 0.000 0.720 101 N CB -0.767 37.719 38.487 -0.000 0.000 0.983 101 N HN 0.430 nan 8.380 nan 0.000 0.544 102 R N -0.144 120.330 120.500 -0.044 0.000 2.711 102 R HA 0.615 4.957 4.340 0.004 0.000 0.284 102 R C -2.391 173.876 176.300 -0.055 0.000 0.968 102 R CA -1.901 54.175 56.100 -0.042 0.000 0.924 102 R CB 1.061 31.335 30.300 -0.043 0.000 1.162 102 R HN -0.044 nan 8.270 nan 0.000 0.465 103 P HA 0.034 nan 4.420 nan 0.000 0.268 103 P C -1.212 176.046 177.300 -0.070 0.000 1.205 103 P CA -0.380 62.690 63.100 -0.050 0.000 0.771 103 P CB 0.820 32.493 31.700 -0.045 0.000 0.858 104 V N 1.240 121.107 119.914 -0.078 0.000 2.769 104 V HA 0.606 4.728 4.120 0.004 0.000 0.312 104 V C -0.813 175.221 176.094 -0.099 0.000 1.061 104 V CA -0.874 61.365 62.300 -0.101 0.000 0.931 104 V CB 2.356 34.108 31.823 -0.119 0.000 1.010 104 V HN 0.170 nan 8.190 nan 0.000 0.433 105 V N 6.145 125.986 119.914 -0.120 0.000 2.334 105 V HA 0.399 4.521 4.120 0.004 0.000 0.281 105 V C 0.162 176.168 176.094 -0.146 0.000 1.016 105 V CA -0.428 61.802 62.300 -0.115 0.000 0.832 105 V CB 1.200 32.956 31.823 -0.112 0.000 0.999 105 V HN 0.851 nan 8.190 nan 0.000 0.439 106 L N 4.992 126.138 121.223 -0.129 0.000 2.410 106 L HA 0.386 4.728 4.340 0.004 0.000 0.273 106 L C 0.778 177.551 176.870 -0.162 0.000 1.152 106 L CA -0.338 54.416 54.840 -0.145 0.000 0.855 106 L CB 0.772 42.764 42.059 -0.113 0.000 1.129 106 L HN 0.655 nan 8.230 nan 0.000 0.463 107 R N 3.949 124.328 120.500 -0.201 0.000 2.370 107 R HA 0.289 4.631 4.340 0.004 0.000 0.309 107 R C -0.030 176.125 176.300 -0.242 0.000 1.059 107 R CA 0.447 56.398 56.100 -0.249 0.000 0.981 107 R CB 0.907 31.020 30.300 -0.310 0.000 0.972 107 R HN 0.640 nan 8.270 nan 0.000 0.437 108 A N 3.342 126.024 122.820 -0.230 0.000 2.606 108 A HA 0.273 4.595 4.320 0.004 0.000 0.290 108 A C -0.452 177.022 177.584 -0.182 0.000 1.174 108 A CA 0.034 51.966 52.037 -0.175 0.000 0.958 108 A CB -0.098 18.828 19.000 -0.124 0.000 1.194 108 A HN 0.801 nan 8.150 nan 0.000 0.526 109 S N -1.575 113.957 115.700 -0.280 0.000 2.638 109 S HA 0.950 5.423 4.470 0.004 0.000 0.302 109 S C 0.100 174.523 174.600 -0.294 0.000 1.096 109 S CA -0.155 57.913 58.200 -0.220 0.000 0.953 109 S CB 2.016 65.111 63.200 -0.174 0.000 1.107 109 S HN 1.498 nan 8.310 nan 0.000 0.503 110 G N -0.632 108.130 108.800 -0.064 0.000 2.356 110 G HA2 0.628 4.590 3.960 0.004 0.000 0.281 110 G HA3 0.628 4.590 3.960 0.004 0.000 0.281 110 G C 0.021 175.004 174.900 0.139 0.000 1.246 110 G CA 0.205 45.385 45.100 0.133 0.000 0.889 110 G HN 2.090 nan 8.290 nan 0.000 0.486 111 A N -1.091 121.819 122.820 0.150 0.000 3.080 111 A HA -0.101 4.221 4.320 0.004 0.000 0.254 111 A C 0.457 178.081 177.584 0.066 0.000 1.277 111 A CA 1.924 54.009 52.037 0.080 0.000 1.065 111 A CB -2.546 16.468 19.000 0.024 0.000 1.160 111 A HN 2.440 nan 8.150 nan 0.000 0.886 112 N N 0.051 118.826 118.700 0.127 0.000 2.483 112 N HA 0.803 5.546 4.740 0.004 0.000 0.285 112 N C -0.337 175.268 175.510 0.157 0.000 1.210 112 N CA 0.009 53.114 53.050 0.093 0.000 0.931 112 N CB 1.313 39.829 38.487 0.048 0.000 1.220 112 N HN 0.619 nan 8.380 nan 0.000 0.542 113 S N -0.961 114.818 115.700 0.133 0.000 2.632 113 S HA 0.410 4.882 4.470 0.004 0.000 0.289 113 S C 1.193 175.888 174.600 0.158 0.000 1.115 113 S CA -0.989 57.290 58.200 0.132 0.000 0.889 113 S CB 0.985 64.225 63.200 0.067 0.000 1.116 113 S HN 0.682 nan 8.310 nan 0.000 0.486 114 I N -1.259 119.373 120.570 0.104 0.000 3.334 114 I HA 0.125 4.297 4.170 0.004 0.000 0.282 114 I C 0.659 176.811 176.117 0.058 0.000 1.313 114 I CA 0.923 62.278 61.300 0.091 0.000 1.396 114 I CB -0.551 37.446 38.000 -0.004 0.000 1.054 114 I HN 0.468 nan 8.210 nan 0.000 0.495 115 L N 1.141 122.393 121.223 0.047 0.000 2.592 115 L HA 0.422 4.764 4.340 0.004 0.000 0.227 115 L C 1.077 177.970 176.870 0.038 0.000 1.127 115 L CA 0.125 54.985 54.840 0.034 0.000 0.884 115 L CB -0.202 41.871 42.059 0.025 0.000 1.065 115 L HN 0.451 nan 8.230 nan 0.000 0.457 116 A N -0.323 122.526 122.820 0.048 0.000 2.525 116 A HA 0.465 4.787 4.320 0.004 0.000 0.291 116 A C -0.945 176.667 177.584 0.047 0.000 1.268 116 A CA -0.506 51.556 52.037 0.043 0.000 0.712 116 A CB 0.811 19.832 19.000 0.034 0.000 1.320 116 A HN 0.031 nan 8.150 nan 0.000 0.456 117 E N -0.252 119.978 120.200 0.051 0.000 2.480 117 E HA 0.145 4.497 4.350 0.004 0.000 0.258 117 E C 0.598 177.194 176.600 -0.006 0.000 0.984 117 E CA 0.071 56.504 56.400 0.054 0.000 0.930 117 E CB 0.512 30.304 29.700 0.154 0.000 0.936 117 E HN 0.671 nan 8.360 nan 0.000 0.466 118 L N 3.956 125.155 121.223 -0.040 0.000 2.093 118 L HA -0.106 4.236 4.340 0.004 0.000 0.208 118 L C 1.831 178.473 176.870 -0.379 0.000 1.085 118 L CA 2.258 57.032 54.840 -0.109 0.000 0.755 118 L CB -0.481 41.551 42.059 -0.045 0.000 0.904 118 L HN 0.694 nan 8.230 nan 0.000 0.435 119 S N -1.231 114.147 115.700 -0.536 0.000 2.607 119 S HA -0.011 4.461 4.470 0.004 0.000 0.224 119 S C 1.106 175.459 174.600 -0.410 0.000 0.969 119 S CA 0.061 57.605 58.200 -1.093 0.000 0.927 119 S CB -0.993 61.772 63.200 -0.724 0.000 0.772 119 S HN 0.508 nan 8.310 nan 0.000 0.533 120 N N 2.991 121.512 118.700 -0.298 0.000 3.050 120 N HA 0.165 4.907 4.740 0.004 0.000 0.289 120 N C -0.798 174.565 175.510 -0.243 0.000 1.209 120 N CA 0.111 52.856 53.050 -0.508 0.000 1.154 120 N CB -0.253 37.868 38.487 -0.609 0.000 1.444 120 N HN 0.556 nan 8.380 nan 0.000 0.529 121 E N 0.176 120.316 120.200 -0.101 0.000 2.207 121 E HA 0.712 5.064 4.350 0.004 0.000 0.270 121 E C -0.927 175.668 176.600 -0.008 0.000 0.927 121 E CA -1.001 55.410 56.400 0.019 0.000 0.799 121 E CB 1.734 31.531 29.700 0.162 0.000 1.172 121 E HN 0.450 nan 8.360 nan 0.000 0.404 122 A N 1.629 124.445 122.820 -0.007 0.000 2.435 122 A HA 0.536 4.858 4.320 0.004 0.000 0.296 122 A C -0.695 176.875 177.584 -0.024 0.000 1.147 122 A CA -0.659 51.367 52.037 -0.017 0.000 0.775 122 A CB 1.124 20.111 19.000 -0.022 0.000 1.340 122 A HN 0.379 nan 8.150 nan 0.000 0.427 123 V N 0.913 120.809 119.914 -0.029 0.000 2.585 123 V HA 0.308 4.430 4.120 0.004 0.000 0.296 123 V C 1.270 177.338 176.094 -0.043 0.000 1.035 123 V CA 1.107 63.380 62.300 -0.044 0.000 1.084 123 V CB 0.943 32.742 31.823 -0.040 0.000 0.953 123 V HN 1.163 nan 8.190 nan 0.000 0.483 124 A N 5.780 128.562 122.820 -0.063 0.000 2.390 124 A HA 0.584 4.906 4.320 0.004 0.000 0.232 124 A C 0.063 177.617 177.584 -0.050 0.000 1.233 124 A CA 0.243 52.247 52.037 -0.055 0.000 0.907 124 A CB -0.015 18.938 19.000 -0.078 0.000 0.967 124 A HN 0.882 nan 8.150 nan 0.000 0.512 125 L N -3.620 117.571 121.223 -0.053 0.000 2.653 125 L HA 0.653 4.995 4.340 0.004 0.000 0.257 125 L C -0.390 176.456 176.870 -0.040 0.000 0.969 125 L CA -1.112 53.702 54.840 -0.043 0.000 0.869 125 L CB 0.717 42.746 42.059 -0.049 0.000 1.439 125 L HN 0.073 nan 8.230 nan 0.000 0.414 126 S N 0.551 116.232 115.700 -0.031 0.000 2.580 126 S HA 0.407 4.879 4.470 0.004 0.000 0.274 126 S C 1.039 175.621 174.600 -0.030 0.000 1.329 126 S CA -0.083 58.100 58.200 -0.027 0.000 1.036 126 S CB 0.868 64.055 63.200 -0.021 0.000 0.919 126 S HN 0.911 nan 8.310 nan 0.000 0.515 127 M N 1.486 121.069 119.600 -0.028 0.000 2.267 127 M HA -0.096 4.386 4.480 0.004 0.000 0.263 127 M C 1.447 177.733 176.300 -0.023 0.000 1.063 127 M CA 1.964 57.248 55.300 -0.028 0.000 1.090 127 M CB -1.136 31.449 32.600 -0.025 0.000 1.392 127 M HN 0.960 nan 8.290 nan 0.000 0.422 128 D N -0.288 120.100 120.400 -0.020 0.000 2.126 128 D HA -0.257 4.385 4.640 0.004 0.000 0.190 128 D C 1.658 177.947 176.300 -0.017 0.000 1.001 128 D CA 2.075 56.066 54.000 -0.016 0.000 0.841 128 D CB -0.312 40.480 40.800 -0.014 0.000 0.949 128 D HN 0.504 nan 8.370 nan 0.000 0.446 129 D N -1.079 119.309 120.400 -0.020 0.000 2.183 129 D HA 0.040 4.682 4.640 0.004 0.000 0.203 129 D C 1.968 178.252 176.300 -0.027 0.000 0.969 129 D CA 1.238 55.225 54.000 -0.022 0.000 0.842 129 D CB -0.385 40.401 40.800 -0.023 0.000 0.957 129 D HN 0.292 nan 8.370 nan 0.000 0.484 130 A N -0.054 122.747 122.820 -0.032 0.000 1.908 130 A HA -0.139 4.184 4.320 0.004 0.000 0.218 130 A C 2.487 180.054 177.584 -0.029 0.000 1.181 130 A CA 1.482 53.497 52.037 -0.037 0.000 0.627 130 A CB -0.789 18.186 19.000 -0.042 0.000 0.818 130 A HN 0.193 nan 8.150 nan 0.000 0.445 131 V N -0.160 119.740 119.914 -0.022 0.000 2.427 131 V HA -0.213 3.909 4.120 0.004 0.000 0.248 131 V C 2.615 178.701 176.094 -0.013 0.000 1.051 131 V CA 2.137 64.428 62.300 -0.015 0.000 1.048 131 V CB -0.747 31.069 31.823 -0.011 0.000 0.666 131 V HN 0.672 nan 8.190 nan 0.000 0.456 132 R N -0.230 120.261 120.500 -0.015 0.000 2.120 132 R HA -0.089 4.253 4.340 0.004 0.000 0.234 132 R C 1.853 178.144 176.300 -0.015 0.000 1.123 132 R CA 1.376 57.468 56.100 -0.013 0.000 0.975 132 R CB -0.124 30.168 30.300 -0.013 0.000 0.866 132 R HN 0.447 nan 8.270 nan 0.000 0.446 133 L N 0.592 121.803 121.223 -0.021 0.000 2.611 133 L HA 0.085 4.427 4.340 0.004 0.000 0.229 133 L C 0.163 177.018 176.870 -0.026 0.000 1.137 133 L CA -0.145 54.679 54.840 -0.025 0.000 0.901 133 L CB -0.067 41.972 42.059 -0.034 0.000 1.098 133 L HN 0.305 nan 8.230 nan 0.000 0.456 134 N N 0.393 119.081 118.700 -0.020 0.000 2.740 134 N HA -0.176 4.566 4.740 0.004 0.000 0.248 134 N C -0.234 175.262 175.510 -0.024 0.000 1.062 134 N CA 0.605 53.646 53.050 -0.015 0.000 0.704 134 N CB -1.000 37.480 38.487 -0.012 0.000 0.968 134 N HN 0.204 nan 8.380 nan 0.000 0.547 135 S N -0.651 115.030 115.700 -0.030 0.000 2.593 135 S HA 0.170 4.642 4.470 0.004 0.000 0.269 135 S C 1.486 176.067 174.600 -0.031 0.000 1.334 135 S CA -0.206 57.970 58.200 -0.041 0.000 1.015 135 S CB 1.322 64.492 63.200 -0.049 0.000 0.912 135 S HN 0.464 nan 8.310 nan 0.000 0.541 136 C N 1.233 120.511 119.300 -0.037 0.000 2.590 136 C HA 0.608 5.071 4.460 0.004 0.000 0.272 136 C C 1.206 176.183 174.990 -0.022 0.000 1.338 136 C CA 0.299 59.302 59.018 -0.025 0.000 1.746 136 C CB -1.494 26.229 27.740 -0.029 0.000 2.020 136 C HN 0.928 nan 8.230 nan 0.000 0.531 137 A N -0.346 122.452 122.820 -0.037 0.000 2.567 137 A HA 0.615 4.937 4.320 0.004 0.000 0.291 137 A C -1.282 176.269 177.584 -0.056 0.000 1.048 137 A CA -0.134 51.882 52.037 -0.035 0.000 0.661 137 A CB 0.436 19.424 19.000 -0.021 0.000 1.288 137 A HN 0.628 nan 8.150 nan 0.000 0.424 138 V N -2.032 117.848 119.914 -0.057 0.000 2.680 138 V HA 0.998 5.120 4.120 0.004 0.000 0.309 138 V C 0.049 176.094 176.094 -0.083 0.000 1.052 138 V CA -0.239 62.015 62.300 -0.076 0.000 0.908 138 V CB 1.115 32.896 31.823 -0.069 0.000 1.001 138 V HN 2.345 nan 8.190 nan 0.000 0.431 139 A N 2.677 125.431 122.820 -0.110 0.000 2.386 139 A HA 1.076 5.398 4.320 0.004 0.000 0.311 139 A C -0.158 177.340 177.584 -0.144 0.000 1.068 139 A CA -0.169 51.798 52.037 -0.117 0.000 0.743 139 A CB 1.738 20.662 19.000 -0.127 0.000 1.258 139 A HN 2.393 nan 8.150 nan 0.000 0.429 140 A N 1.089 123.831 122.820 -0.130 0.000 2.566 140 A HA 0.755 5.077 4.320 0.004 0.000 0.292 140 A C -1.223 176.275 177.584 -0.143 0.000 1.112 140 A CA -0.608 51.343 52.037 -0.143 0.000 0.707 140 A CB 1.237 20.172 19.000 -0.109 0.000 1.302 140 A HN 0.714 nan 8.150 nan 0.000 0.409 141 Q N 0.273 119.976 119.800 -0.161 0.000 2.230 141 Q HA 0.496 4.838 4.340 0.004 0.000 0.253 141 Q C -0.895 174.924 176.000 -0.301 0.000 0.919 141 Q CA -0.474 55.164 55.803 -0.275 0.000 0.908 141 Q CB 2.127 30.633 28.738 -0.387 0.000 1.245 141 Q HN 0.672 nan 8.270 nan 0.000 0.437 142 V N 3.338 123.055 119.914 -0.328 0.000 2.581 142 V HA 0.403 4.525 4.120 0.004 0.000 0.303 142 V C -1.599 174.317 176.094 -0.296 0.000 1.041 142 V CA -0.447 61.732 62.300 -0.201 0.000 0.907 142 V CB 1.096 32.868 31.823 -0.084 0.000 0.994 142 V HN 0.717 nan 8.190 nan 0.000 0.442 143 Y N 6.619 126.978 120.300 0.099 0.000 2.638 143 Y HA 0.483 5.035 4.550 0.004 0.000 0.367 143 Y C 0.410 176.397 175.900 0.145 0.000 1.001 143 Y CA -1.058 57.124 58.100 0.138 0.000 1.133 143 Y CB 0.428 38.966 38.460 0.130 0.000 1.199 143 Y HN 0.394 nan 8.280 nan 0.000 0.642 144 I N 0.979 121.697 120.570 0.248 0.000 2.815 144 I HA 0.032 4.205 4.170 0.004 0.000 0.291 144 I C 1.504 177.795 176.117 0.289 0.000 1.209 144 I CA 1.085 62.511 61.300 0.209 0.000 1.431 144 I CB -0.050 38.002 38.000 0.088 0.000 1.351 144 I HN 0.829 nan 8.210 nan 0.000 0.585 145 G N 4.454 113.375 108.800 0.202 0.000 2.267 145 G HA2 -0.266 3.696 3.960 0.004 0.000 0.257 145 G HA3 -0.266 3.696 3.960 0.004 0.000 0.257 145 G C 0.552 175.516 174.900 0.107 0.000 0.998 145 G CA 0.466 45.658 45.100 0.154 0.000 0.620 145 G HN 0.614 nan 8.290 nan 0.000 0.529 146 S N -0.431 115.356 115.700 0.145 0.000 2.655 146 S HA 0.455 4.927 4.470 0.004 0.000 0.265 146 S C 1.263 175.875 174.600 0.020 0.000 1.240 146 S CA 0.368 58.617 58.200 0.081 0.000 0.986 146 S CB 1.695 64.954 63.200 0.098 0.000 0.985 146 S HN 0.487 nan 8.310 nan 0.000 0.562 147 E N -0.256 119.906 120.200 -0.063 0.000 2.110 147 E HA -0.178 4.174 4.350 0.004 0.000 0.193 147 E C -0.133 176.263 176.600 -0.339 0.000 0.988 147 E CA 1.387 57.648 56.400 -0.231 0.000 0.804 147 E CB -0.065 29.428 29.700 -0.344 0.000 0.745 147 E HN 0.707 nan 8.360 nan 0.000 0.458 148 Y N 0.642 120.947 120.300 0.008 0.000 2.801 148 Y HA 0.172 4.724 4.550 0.004 0.000 0.318 148 Y C 1.387 177.356 175.900 0.115 0.000 1.073 148 Y CA -0.210 57.916 58.100 0.045 0.000 1.360 148 Y CB 0.230 38.687 38.460 -0.005 0.000 1.220 148 Y HN 0.153 nan 8.280 nan 0.000 0.536 149 E N -0.201 120.126 120.200 0.212 0.000 2.150 149 E HA -0.286 4.066 4.350 0.004 0.000 0.193 149 E C 1.539 178.267 176.600 0.214 0.000 0.985 149 E CA 1.384 57.922 56.400 0.230 0.000 0.814 149 E CB 0.058 29.864 29.700 0.177 0.000 0.752 149 E HN 0.697 nan 8.360 nan 0.000 0.466 150 H N 0.519 119.653 119.070 0.108 0.000 2.293 150 H HA -0.144 4.415 4.556 0.004 0.000 0.300 150 H C 2.198 177.586 175.328 0.101 0.000 1.082 150 H CA 2.428 58.527 56.048 0.086 0.000 1.308 150 H CB -0.166 29.635 29.762 0.064 0.000 1.375 150 H HN 0.084 nan 8.280 nan 0.000 0.495 151 Q N 0.534 120.418 119.800 0.140 0.000 2.061 151 Q HA -0.163 4.179 4.340 0.004 0.000 0.204 151 Q C 2.621 178.643 176.000 0.038 0.000 0.984 151 Q CA 2.319 58.160 55.803 0.063 0.000 0.846 151 Q CB -0.709 28.125 28.738 0.160 0.000 0.902 151 Q HN 0.628 nan 8.270 nan 0.000 0.421 152 S N -0.707 115.069 115.700 0.127 0.000 2.383 152 S HA -0.171 4.301 4.470 0.004 0.000 0.229 152 S C 2.013 176.629 174.600 0.027 0.000 1.030 152 S CA 1.457 59.734 58.200 0.128 0.000 1.002 152 S CB -0.676 62.684 63.200 0.266 0.000 0.829 152 S HN 0.454 nan 8.310 nan 0.000 0.467 153 I N 1.609 122.177 120.570 -0.003 0.000 2.233 153 I HA -0.106 4.067 4.170 0.004 0.000 0.243 153 I C 2.795 178.862 176.117 -0.082 0.000 1.093 153 I CA 1.189 62.463 61.300 -0.045 0.000 1.380 153 I CB -0.330 37.644 38.000 -0.044 0.000 1.067 153 I HN 0.219 nan 8.210 nan 0.000 0.413 154 K N 0.802 121.114 120.400 -0.146 0.000 2.089 154 K HA -0.228 4.094 4.320 0.004 0.000 0.210 154 K C 1.920 178.475 176.600 -0.074 0.000 1.048 154 K CA 1.746 57.950 56.287 -0.138 0.000 0.926 154 K CB -0.290 32.098 32.500 -0.188 0.000 0.714 154 K HN 0.312 nan 8.250 nan 0.000 0.448 155 N N 0.909 119.578 118.700 -0.053 0.000 2.069 155 N HA -0.153 4.589 4.740 0.004 0.000 0.191 155 N C 1.722 177.204 175.510 -0.047 0.000 1.031 155 N CA 1.036 54.062 53.050 -0.040 0.000 0.852 155 N CB -0.242 38.229 38.487 -0.025 0.000 1.018 155 N HN 0.099 nan 8.380 nan 0.000 0.423 156 I N 1.380 121.921 120.570 -0.049 0.000 2.179 156 I HA -0.168 4.004 4.170 0.004 0.000 0.242 156 I C 2.276 178.365 176.117 -0.046 0.000 1.088 156 I CA 0.673 61.943 61.300 -0.050 0.000 1.357 156 I CB -0.998 36.972 38.000 -0.050 0.000 1.051 156 I HN 0.081 nan 8.210 nan 0.000 0.409 157 I N 0.573 121.115 120.570 -0.047 0.000 2.118 157 I HA -0.409 3.763 4.170 0.004 0.000 0.241 157 I C 2.760 178.855 176.117 -0.037 0.000 1.070 157 I CA 1.934 63.209 61.300 -0.042 0.000 1.327 157 I CB -0.355 37.617 38.000 -0.047 0.000 1.034 157 I HN 0.376 nan 8.210 nan 0.000 0.405 158 Q N 0.990 120.767 119.800 -0.039 0.000 2.170 158 Q HA -0.203 4.139 4.340 0.004 0.000 0.203 158 Q C 2.265 178.245 176.000 -0.033 0.000 0.976 158 Q CA 1.514 57.297 55.803 -0.033 0.000 0.858 158 Q CB -0.119 28.599 28.738 -0.032 0.000 0.907 158 Q HN 0.539 nan 8.270 nan 0.000 0.433 159 L N 0.015 121.215 121.223 -0.038 0.000 2.093 159 L HA -0.127 4.215 4.340 0.004 0.000 0.208 159 L C 2.385 179.234 176.870 -0.035 0.000 1.085 159 L CA 0.626 55.442 54.840 -0.039 0.000 0.755 159 L CB -0.213 41.817 42.059 -0.048 0.000 0.904 159 L HN 0.170 nan 8.230 nan 0.000 0.435 160 V N -0.501 119.393 119.914 -0.034 0.000 2.358 160 V HA -0.279 3.843 4.120 0.004 0.000 0.246 160 V C 2.100 178.178 176.094 -0.026 0.000 1.047 160 V CA 1.741 64.023 62.300 -0.030 0.000 1.035 160 V CB -0.508 31.296 31.823 -0.031 0.000 0.658 160 V HN 0.406 nan 8.190 nan 0.000 0.452 161 D N 0.534 120.919 120.400 -0.025 0.000 2.104 161 D HA -0.162 4.480 4.640 0.004 0.000 0.194 161 D C 2.218 178.506 176.300 -0.019 0.000 0.994 161 D CA 1.850 55.838 54.000 -0.020 0.000 0.830 161 D CB -0.281 40.508 40.800 -0.019 0.000 0.959 161 D HN 0.445 nan 8.370 nan 0.000 0.452 162 A N 0.437 123.244 122.820 -0.021 0.000 1.897 162 A HA 0.034 4.356 4.320 0.004 0.000 0.215 162 A C 2.375 179.948 177.584 -0.019 0.000 1.181 162 A CA 1.957 53.982 52.037 -0.020 0.000 0.620 162 A CB -0.979 18.008 19.000 -0.022 0.000 0.821 162 A HN 0.302 nan 8.150 nan 0.000 0.443 163 G N -0.984 107.802 108.800 -0.022 0.000 2.432 163 G HA2 -0.169 3.793 3.960 0.004 0.000 0.219 163 G HA3 -0.169 3.793 3.960 0.004 0.000 0.219 163 G C 1.438 176.327 174.900 -0.018 0.000 1.135 163 G CA 1.183 46.270 45.100 -0.022 0.000 0.767 163 G HN 0.323 nan 8.290 nan 0.000 0.550 164 M N 0.526 120.115 119.600 -0.018 0.000 2.296 164 M HA 0.058 4.540 4.480 0.004 0.000 0.265 164 M C 2.250 178.542 176.300 -0.012 0.000 1.064 164 M CA 0.875 56.165 55.300 -0.016 0.000 1.109 164 M CB -0.662 31.927 32.600 -0.017 0.000 1.396 164 M HN 0.227 nan 8.290 nan 0.000 0.430 165 K N -0.936 119.457 120.400 -0.012 0.000 2.283 165 K HA -0.034 4.288 4.320 0.004 0.000 0.202 165 K C 1.709 178.306 176.600 -0.006 0.000 1.048 165 K CA 0.809 57.091 56.287 -0.009 0.000 0.948 165 K CB 0.291 32.786 32.500 -0.009 0.000 0.742 165 K HN 0.154 nan 8.250 nan 0.000 0.458 166 V N -0.866 119.045 119.914 -0.006 0.000 3.411 166 V HA 0.166 4.288 4.120 0.004 0.000 0.287 166 V C 0.434 176.530 176.094 0.003 0.000 1.543 166 V CA 0.697 62.996 62.300 -0.002 0.000 1.028 166 V CB 1.120 32.940 31.823 -0.006 0.000 0.840 166 V HN 0.485 nan 8.190 nan 0.000 0.435 167 G N 1.347 110.147 108.800 -0.001 0.000 2.130 167 G HA2 -0.250 3.712 3.960 0.004 0.000 0.216 167 G HA3 -0.250 3.712 3.960 0.004 0.000 0.216 167 G C -0.152 174.744 174.900 -0.008 0.000 0.999 167 G CA 0.418 45.518 45.100 0.001 0.000 0.686 167 G HN 0.444 nan 8.290 nan 0.000 0.515 168 M N 1.398 120.990 119.600 -0.013 0.000 2.129 168 M HA 0.634 5.116 4.480 0.004 0.000 0.348 168 M C -2.404 173.884 176.300 -0.020 0.000 1.116 168 M CA -2.746 52.544 55.300 -0.016 0.000 1.022 168 M CB 1.364 33.952 32.600 -0.020 0.000 1.599 168 M HN -0.056 nan 8.290 nan 0.000 0.449 169 P HA 0.300 nan 4.420 nan 0.000 0.274 169 P C -1.111 176.178 177.300 -0.017 0.000 1.231 169 P CA -0.325 62.768 63.100 -0.012 0.000 0.790 169 P CB 0.692 32.398 31.700 0.009 0.000 0.951 170 T N 2.474 117.016 114.554 -0.020 0.000 2.829 170 T HA 0.511 4.863 4.350 0.004 0.000 0.280 170 T C -0.279 174.405 174.700 -0.026 0.000 0.999 170 T CA -0.408 61.673 62.100 -0.031 0.000 0.983 170 T CB 0.578 69.424 68.868 -0.037 0.000 0.968 170 T HN 0.309 nan 8.240 nan 0.000 0.446 171 M N 3.127 122.705 119.600 -0.037 0.000 2.205 171 M HA 0.654 5.137 4.480 0.004 0.000 0.344 171 M C -0.709 175.556 176.300 -0.059 0.000 1.085 171 M CA -0.805 54.473 55.300 -0.036 0.000 1.001 171 M CB 0.824 33.402 32.600 -0.036 0.000 1.626 171 M HN 0.714 nan 8.290 nan 0.000 0.442 172 A N 5.127 127.913 122.820 -0.057 0.000 2.276 172 A HA 0.687 5.009 4.320 0.004 0.000 0.316 172 A C -0.954 176.580 177.584 -0.084 0.000 1.229 172 A CA -0.617 51.376 52.037 -0.074 0.000 0.851 172 A CB 0.754 19.716 19.000 -0.064 0.000 1.165 172 A HN 0.643 nan 8.150 nan 0.000 0.513 173 V N 2.191 122.039 119.914 -0.110 0.000 2.483 173 V HA 0.530 4.652 4.120 0.004 0.000 0.295 173 V C 0.591 176.608 176.094 -0.127 0.000 1.035 173 V CA -0.360 61.868 62.300 -0.119 0.000 0.896 173 V CB 1.660 33.410 31.823 -0.121 0.000 0.986 173 V HN 0.975 nan 8.190 nan 0.000 0.447 174 T N 1.164 115.677 114.554 -0.068 0.000 2.727 174 T HA 0.605 4.958 4.350 0.004 0.000 0.298 174 T C 0.324 175.102 174.700 0.129 0.000 0.942 174 T CA -0.259 61.862 62.100 0.035 0.000 0.997 174 T CB 0.765 69.746 68.868 0.188 0.000 0.917 174 T HN 0.965 nan 8.240 nan 0.000 0.487 175 G N 2.306 111.083 108.800 -0.039 0.000 2.389 175 G HA2 0.607 4.569 3.960 0.004 0.000 0.317 175 G HA3 0.607 4.569 3.960 0.004 0.000 0.317 175 G C -0.642 174.481 174.900 0.372 0.000 1.137 175 G CA -0.736 44.435 45.100 0.118 0.000 0.870 175 G HN 0.806 nan 8.290 nan 0.000 0.496 183 D N -1.318 119.018 120.400 -0.106 0.000 2.506 183 D HA 0.019 4.661 4.640 0.004 0.000 0.254 183 D C 0.731 177.117 176.300 0.144 0.000 1.089 183 D CA -0.638 53.403 54.000 0.069 0.000 1.050 183 D CB 0.697 41.520 40.800 0.038 0.000 1.221 183 D HN -0.082 nan 8.370 nan 0.000 0.589 184 Q N 0.411 120.321 119.800 0.182 0.000 2.045 184 Q HA -0.273 4.069 4.340 0.004 0.000 0.206 184 Q C 2.036 178.117 176.000 0.134 0.000 0.991 184 Q CA 2.135 58.060 55.803 0.204 0.000 0.851 184 Q CB -0.189 28.625 28.738 0.126 0.000 0.911 184 Q HN 0.692 nan 8.270 nan 0.000 0.418 185 R N -0.819 119.730 120.500 0.082 0.000 2.117 185 R HA -0.228 4.115 4.340 0.004 0.000 0.243 185 R C 2.262 178.583 176.300 0.034 0.000 1.143 185 R CA 1.757 57.886 56.100 0.048 0.000 0.968 185 R CB -1.145 29.180 30.300 0.041 0.000 0.863 185 R HN 0.397 nan 8.270 nan 0.000 0.444 186 Y N 0.992 121.234 120.300 -0.097 0.000 2.114 186 Y HA -0.182 4.370 4.550 0.003 0.000 0.284 186 Y C 1.775 177.589 175.900 -0.144 0.000 1.143 186 Y CA 1.757 59.749 58.100 -0.180 0.000 1.135 186 Y CB -0.478 37.771 38.460 -0.352 0.000 0.980 186 Y HN -0.021 nan 8.280 nan 0.000 0.499 187 F N -0.006 119.939 119.950 -0.008 0.000 2.216 187 F HA -0.184 4.345 4.527 0.004 0.000 0.300 187 F C 2.703 178.408 175.800 -0.158 0.000 1.085 187 F CA 1.528 59.467 58.000 -0.101 0.000 1.326 187 F CB -1.178 37.890 39.000 0.114 0.000 1.027 187 F HN 0.007 nan 8.300 nan 0.000 0.497 188 S N 0.421 116.150 115.700 0.049 0.000 2.353 188 S HA -0.219 4.253 4.470 0.004 0.000 0.222 188 S C 2.110 176.661 174.600 -0.082 0.000 1.035 188 S CA 1.414 59.601 58.200 -0.022 0.000 1.025 188 S CB -0.748 62.441 63.200 -0.018 0.000 0.902 188 S HN 0.328 nan 8.310 nan 0.000 0.440 189 L N 1.635 122.776 121.223 -0.136 0.000 1.990 189 L HA -0.161 4.181 4.340 0.004 0.000 0.213 189 L C 2.363 179.128 176.870 -0.175 0.000 1.072 189 L CA 2.196 56.946 54.840 -0.151 0.000 0.755 189 L CB -0.888 41.066 42.059 -0.175 0.000 0.889 189 L HN 0.269 nan 8.230 nan 0.000 0.432 190 A N -1.156 121.485 122.820 -0.299 0.000 1.877 190 A HA -0.227 4.095 4.320 0.004 0.000 0.216 190 A C 2.345 179.872 177.584 -0.096 0.000 1.186 190 A CA 2.583 54.488 52.037 -0.220 0.000 0.620 190 A CB -1.456 17.358 19.000 -0.310 0.000 0.822 190 A HN 0.648 nan 8.150 nan 0.000 0.443 191 T N -1.778 112.740 114.554 -0.060 0.000 2.746 191 T HA -0.178 4.174 4.350 0.004 0.000 0.267 191 T C 1.964 176.631 174.700 -0.055 0.000 1.039 191 T CA 1.538 63.613 62.100 -0.042 0.000 1.142 191 T CB -0.277 68.570 68.868 -0.036 0.000 0.866 191 T HN 0.394 nan 8.240 nan 0.000 0.444 192 R N 1.472 121.936 120.500 -0.061 0.000 2.075 192 R HA 0.189 4.531 4.340 0.004 0.000 0.232 192 R C 2.365 178.635 176.300 -0.049 0.000 1.126 192 R CA 1.162 57.229 56.100 -0.056 0.000 0.963 192 R CB -0.990 29.277 30.300 -0.055 0.000 0.858 192 R HN 0.545 nan 8.270 nan 0.000 0.435 193 I N 0.432 120.971 120.570 -0.051 0.000 2.163 193 I HA -0.261 3.911 4.170 0.004 0.000 0.243 193 I C 2.302 178.396 176.117 -0.038 0.000 1.085 193 I CA 1.450 62.726 61.300 -0.040 0.000 1.347 193 I CB -0.676 37.302 38.000 -0.037 0.000 1.044 193 I HN 0.314 nan 8.210 nan 0.000 0.408 194 A N 0.982 123.776 122.820 -0.043 0.000 1.883 194 A HA -0.205 4.118 4.320 0.004 0.000 0.217 194 A C 2.565 180.124 177.584 -0.042 0.000 1.186 194 A CA 2.147 54.158 52.037 -0.043 0.000 0.624 194 A CB -0.866 18.105 19.000 -0.047 0.000 0.822 194 A HN 0.457 nan 8.150 nan 0.000 0.444 195 A N -0.603 122.191 122.820 -0.044 0.000 1.898 195 A HA -0.138 4.184 4.320 0.004 0.000 0.216 195 A C 1.983 179.544 177.584 -0.040 0.000 1.181 195 A CA 2.028 54.038 52.037 -0.044 0.000 0.620 195 A CB -0.494 18.476 19.000 -0.050 0.000 0.819 195 A HN 0.603 nan 8.150 nan 0.000 0.442 196 E N -1.081 119.097 120.200 -0.037 0.000 2.072 196 E HA -0.172 4.180 4.350 0.004 0.000 0.191 196 E C 1.930 178.513 176.600 -0.028 0.000 0.985 196 E CA 1.382 57.763 56.400 -0.032 0.000 0.801 196 E CB -0.196 29.486 29.700 -0.030 0.000 0.750 196 E HN 0.364 nan 8.360 nan 0.000 0.452 197 M N -1.176 118.407 119.600 -0.029 0.000 2.202 197 M HA 0.021 4.503 4.480 0.004 0.000 0.262 197 M C 1.686 177.969 176.300 -0.029 0.000 1.063 197 M CA 1.856 57.139 55.300 -0.028 0.000 1.097 197 M CB -0.385 32.196 32.600 -0.031 0.000 1.382 197 M HN 0.389 nan 8.290 nan 0.000 0.413 198 G N -2.192 106.589 108.800 -0.032 0.000 3.288 198 G HA2 0.106 4.069 3.960 0.004 0.000 0.219 198 G HA3 0.106 4.069 3.960 0.004 0.000 0.219 198 G C 0.174 175.054 174.900 -0.033 0.000 0.944 198 G CA -0.108 44.973 45.100 -0.031 0.000 0.854 198 G HN 0.721 nan 8.290 nan 0.000 0.632 199 A N 0.379 123.177 122.820 -0.036 0.000 2.520 199 A HA 0.567 4.889 4.320 0.004 0.000 0.245 199 A C 1.236 178.801 177.584 -0.033 0.000 1.072 199 A CA 0.923 52.939 52.037 -0.035 0.000 0.761 199 A CB 0.463 19.440 19.000 -0.039 0.000 1.004 199 A HN 0.310 nan 8.150 nan 0.000 0.499 200 Q N 1.090 120.875 119.800 -0.026 0.000 2.269 200 Q HA 0.208 4.550 4.340 0.004 0.000 0.201 200 Q C -0.133 175.855 176.000 -0.019 0.000 0.946 200 Q CA 1.125 56.912 55.803 -0.026 0.000 0.877 200 Q CB 0.076 28.804 28.738 -0.016 0.000 0.963 200 Q HN 0.800 nan 8.270 nan 0.000 0.472 201 I N 0.592 121.166 120.570 0.007 0.000 2.509 201 I HA 0.318 4.490 4.170 0.004 0.000 0.293 201 I C -0.852 175.271 176.117 0.010 0.000 1.020 201 I CA -1.008 60.316 61.300 0.041 0.000 1.088 201 I CB 1.967 40.045 38.000 0.131 0.000 1.267 201 I HN -0.096 nan 8.210 nan 0.000 0.430 202 I N 5.041 125.614 120.570 0.004 0.000 2.378 202 I HA 0.380 4.552 4.170 0.004 0.000 0.291 202 I C -0.160 175.946 176.117 -0.018 0.000 0.992 202 I CA -0.614 60.673 61.300 -0.022 0.000 1.154 202 I CB 1.592 39.568 38.000 -0.040 0.000 1.315 202 I HN 0.595 nan 8.210 nan 0.000 0.448 203 K N 4.043 124.412 120.400 -0.052 0.000 2.292 203 K HA 0.665 4.987 4.320 0.004 0.000 0.257 203 K C -0.641 175.861 176.600 -0.163 0.000 0.940 203 K CA -0.190 56.047 56.287 -0.083 0.000 0.811 203 K CB 1.858 34.303 32.500 -0.092 0.000 1.120 203 K HN 0.770 nan 8.250 nan 0.000 0.428 204 T N 1.813 116.241 114.554 -0.211 0.000 2.645 204 T HA 0.408 4.761 4.350 0.004 0.000 0.300 204 T C -1.719 172.697 174.700 -0.474 0.000 1.210 204 T CA -0.529 61.362 62.100 -0.349 0.000 1.034 204 T CB 0.292 69.039 68.868 -0.202 0.000 1.537 204 T HN 0.372 nan 8.240 nan 0.000 0.492 205 Y N 0.508 120.585 120.300 -0.371 0.000 2.419 205 Y HA 0.580 5.132 4.550 0.004 0.000 0.328 205 Y C -0.121 175.637 175.900 -0.236 0.000 1.162 205 Y CA -0.786 57.140 58.100 -0.290 0.000 1.174 205 Y CB 0.784 39.050 38.460 -0.324 0.000 1.228 205 Y HN 0.630 nan 8.280 nan 0.000 0.473 206 Y N 1.149 121.417 120.300 -0.052 0.000 2.326 206 Y HA 0.505 5.057 4.550 0.004 0.000 0.333 206 Y C -0.831 175.034 175.900 -0.058 0.000 1.240 206 Y CA -0.326 57.607 58.100 -0.278 0.000 1.365 206 Y CB 0.703 38.934 38.460 -0.381 0.000 1.289 206 Y HN 0.364 nan 8.280 nan 0.000 0.548 207 V N 6.385 125.750 119.914 -0.915 0.000 2.638 207 V HA 0.133 4.255 4.120 0.004 0.000 0.306 207 V C 0.282 176.044 176.094 -0.552 0.000 1.052 207 V CA -0.595 61.501 62.300 -0.340 0.000 0.885 207 V CB 1.847 33.710 31.823 0.067 0.000 0.999 207 V HN 0.960 nan 8.190 nan 0.000 0.424 208 E N 2.548 122.713 120.200 -0.058 0.000 2.150 208 E HA -0.069 4.283 4.350 0.004 0.000 0.193 208 E C 0.826 177.466 176.600 0.067 0.000 0.985 208 E CA 0.968 57.436 56.400 0.113 0.000 0.814 208 E CB 0.296 30.097 29.700 0.169 0.000 0.752 208 E HN 0.403 nan 8.360 nan 0.000 0.466 209 K N -0.813 119.613 120.400 0.043 0.000 2.450 209 K HA 0.304 4.626 4.320 0.004 0.000 0.257 209 K C -0.384 176.253 176.600 0.061 0.000 0.953 209 K CA 0.287 56.610 56.287 0.060 0.000 0.844 209 K CB 1.393 33.931 32.500 0.063 0.000 1.103 209 K HN 0.184 nan 8.250 nan 0.000 0.429 210 G N 4.079 112.921 108.800 0.070 0.000 2.141 210 G HA2 -0.271 3.691 3.960 0.004 0.000 0.231 210 G HA3 -0.271 3.691 3.960 0.004 0.000 0.231 210 G C 0.312 175.260 174.900 0.079 0.000 0.984 210 G CA 0.140 45.281 45.100 0.069 0.000 0.660 210 G HN 0.688 nan 8.290 nan 0.000 0.525 211 F N 1.503 121.387 119.950 -0.109 0.000 2.202 211 F HA -0.034 4.495 4.527 0.003 0.000 0.301 211 F C 2.387 178.155 175.800 -0.054 0.000 1.082 211 F CA 2.380 60.294 58.000 -0.142 0.000 1.313 211 F CB 0.054 38.881 39.000 -0.288 0.000 1.024 211 F HN 0.431 nan 8.300 nan 0.000 0.495 212 E N -0.087 120.125 120.200 0.021 0.000 2.085 212 E HA -0.268 4.084 4.350 0.004 0.000 0.194 212 E C 2.287 178.811 176.600 -0.126 0.000 0.994 212 E CA 1.552 57.920 56.400 -0.052 0.000 0.801 212 E CB -0.325 29.388 29.700 0.023 0.000 0.743 212 E HN 0.474 nan 8.360 nan 0.000 0.453 213 R N 0.411 120.859 120.500 -0.086 0.000 2.115 213 R HA -0.033 4.309 4.340 0.004 0.000 0.230 213 R C 2.475 178.699 176.300 -0.126 0.000 1.111 213 R CA 0.798 56.852 56.100 -0.078 0.000 0.976 213 R CB -0.189 30.092 30.300 -0.032 0.000 0.870 213 R HN 0.191 nan 8.270 nan 0.000 0.445 214 I N -0.110 120.345 120.570 -0.192 0.000 2.142 214 I HA -0.279 3.893 4.170 0.004 0.000 0.240 214 I C 2.162 178.092 176.117 -0.312 0.000 1.078 214 I CA 1.296 62.450 61.300 -0.243 0.000 1.343 214 I CB -0.392 37.422 38.000 -0.310 0.000 1.046 214 I HN -0.002 nan 8.210 nan 0.000 0.405 215 V N 1.195 120.827 119.914 -0.469 0.000 2.287 215 V HA -0.320 3.802 4.120 0.004 0.000 0.248 215 V C 2.741 178.716 176.094 -0.199 0.000 1.053 215 V CA 2.160 64.250 62.300 -0.351 0.000 1.027 215 V CB -0.946 30.668 31.823 -0.347 0.000 0.646 215 V HN 0.515 nan 8.190 nan 0.000 0.447 216 A N 0.215 122.937 122.820 -0.163 0.000 1.933 216 A HA -0.102 4.220 4.320 0.004 0.000 0.218 216 A C 2.336 179.865 177.584 -0.093 0.000 1.175 216 A CA 1.898 53.871 52.037 -0.106 0.000 0.628 216 A CB -1.086 17.866 19.000 -0.080 0.000 0.814 216 A HN 0.568 nan 8.150 nan 0.000 0.444 217 G N -1.814 106.927 108.800 -0.098 0.000 2.534 217 G HA2 0.042 4.004 3.960 0.004 0.000 0.217 217 G HA3 0.042 4.004 3.960 0.004 0.000 0.217 217 G C 0.633 175.485 174.900 -0.081 0.000 1.128 217 G CA 0.856 45.909 45.100 -0.079 0.000 0.784 217 G HN 0.522 nan 8.290 nan 0.000 0.542 218 C N 2.008 121.247 119.300 -0.101 0.000 2.347 218 C HA 0.558 5.020 4.460 0.004 0.000 0.353 218 C C -1.068 173.869 174.990 -0.089 0.000 1.273 218 C CA -1.913 57.049 59.018 -0.094 0.000 1.861 218 C CB 1.514 29.187 27.740 -0.111 0.000 2.420 218 C HN 0.228 nan 8.230 nan 0.000 0.542 219 P HA 0.083 nan 4.420 nan 0.000 0.255 219 P C -0.122 177.129 177.300 -0.082 0.000 1.248 219 P CA 0.650 63.707 63.100 -0.072 0.000 0.807 219 P CB -0.115 31.551 31.700 -0.058 0.000 1.150 220 V N -5.443 114.416 119.914 -0.091 0.000 3.160 220 V HA 0.698 4.820 4.120 0.004 0.000 0.310 220 V C -3.165 172.852 176.094 -0.129 0.000 1.181 220 V CA -3.400 58.834 62.300 -0.109 0.000 1.047 220 V CB 1.217 32.989 31.823 -0.086 0.000 1.068 220 V HN -0.372 nan 8.190 nan 0.000 0.441 221 P HA 0.345 nan 4.420 nan 0.000 0.266 221 P C -0.726 176.542 177.300 -0.054 0.000 1.195 221 P CA 0.475 63.451 63.100 -0.207 0.000 0.768 221 P CB 0.303 31.684 31.700 -0.532 0.000 0.838 222 I N 2.555 123.122 120.570 -0.005 0.000 2.474 222 I HA 0.327 4.499 4.170 0.004 0.000 0.294 222 I C -0.461 175.732 176.117 0.126 0.000 1.005 222 I CA -0.840 60.484 61.300 0.040 0.000 1.113 222 I CB 1.915 39.909 38.000 -0.010 0.000 1.289 222 I HN -0.026 nan 8.210 nan 0.000 0.436 223 V N 6.787 126.767 119.914 0.109 0.000 2.680 223 V HA 0.495 4.617 4.120 0.004 0.000 0.309 223 V C -0.303 175.822 176.094 0.050 0.000 1.052 223 V CA -0.659 61.700 62.300 0.099 0.000 0.908 223 V CB 2.214 34.077 31.823 0.067 0.000 1.001 223 V HN 0.547 nan 8.190 nan 0.000 0.431 224 I N 2.015 122.619 120.570 0.057 0.000 2.460 224 I HA 0.941 5.113 4.170 0.004 0.000 0.298 224 I C 0.179 176.280 176.117 -0.025 0.000 0.989 224 I CA -0.439 60.870 61.300 0.015 0.000 1.173 224 I CB 1.745 39.783 38.000 0.064 0.000 1.338 224 I HN 0.598 nan 8.210 nan 0.000 0.456 225 A N 4.048 126.796 122.820 -0.120 0.000 2.316 225 A HA 0.624 4.946 4.320 0.004 0.000 0.284 225 A C 1.182 178.844 177.584 0.131 0.000 1.115 225 A CA 0.004 52.019 52.037 -0.038 0.000 0.812 225 A CB 0.771 19.644 19.000 -0.211 0.000 1.064 225 A HN 1.056 nan 8.150 nan 0.000 0.489 226 G N 0.589 109.488 108.800 0.166 0.000 2.394 226 G HA2 0.410 4.372 3.960 0.004 0.000 0.215 226 G HA3 0.410 4.372 3.960 0.004 0.000 0.215 226 G C 1.159 176.178 174.900 0.199 0.000 1.165 226 G CA 0.997 46.184 45.100 0.145 0.000 0.784 226 G HN 2.310 nan 8.290 nan 0.000 0.535 227 G N 0.110 109.084 108.800 0.289 0.000 2.584 227 G HA2 -0.172 3.790 3.960 0.004 0.000 0.229 227 G HA3 -0.172 3.790 3.960 0.004 0.000 0.229 227 G C 0.132 175.093 174.900 0.101 0.000 1.320 227 G CA 0.094 45.327 45.100 0.221 0.000 0.891 227 G HN 1.092 nan 8.290 nan 0.000 0.573 228 K N 0.243 120.670 120.400 0.046 0.000 2.380 228 K HA 0.477 4.799 4.320 0.004 0.000 0.267 228 K C 0.467 177.053 176.600 -0.023 0.000 0.990 228 K CA 0.263 56.554 56.287 0.007 0.000 0.946 228 K CB 0.591 33.091 32.500 0.000 0.000 0.937 228 K HN 0.674 nan 8.250 nan 0.000 0.491 229 K N 2.393 122.758 120.400 -0.059 0.000 2.484 229 K HA 0.066 4.388 4.320 0.004 0.000 0.280 229 K C -0.985 175.582 176.600 -0.056 0.000 1.013 229 K CA 0.259 56.494 56.287 -0.086 0.000 1.029 229 K CB 0.178 32.612 32.500 -0.110 0.000 0.902 229 K HN 0.594 nan 8.250 nan 0.000 0.481 230 L N 5.771 126.958 121.223 -0.059 0.000 2.301 230 L HA 0.586 4.928 4.340 0.004 0.000 0.264 230 L C -2.103 174.739 176.870 -0.047 0.000 1.016 230 L CA -2.788 52.028 54.840 -0.041 0.000 0.821 230 L CB 1.998 44.036 42.059 -0.035 0.000 1.346 230 L HN 0.681 nan 8.230 nan 0.000 0.429 231 P HA 0.032 nan 4.420 nan 0.000 0.265 231 P C -0.328 176.952 177.300 -0.033 0.000 1.193 231 P CA 0.017 63.113 63.100 -0.006 0.000 0.765 231 P CB 0.975 32.691 31.700 0.027 0.000 0.823 232 E N 2.429 122.576 120.200 -0.087 0.000 2.070 232 E HA -0.228 4.124 4.350 0.004 0.000 0.197 232 E C 2.086 178.623 176.600 -0.105 0.000 1.004 232 E CA 1.318 57.570 56.400 -0.246 0.000 0.805 232 E CB -0.480 28.805 29.700 -0.692 0.000 0.744 232 E HN 0.393 nan 8.360 nan 0.000 0.451 233 R N 0.964 121.541 120.500 0.128 0.000 2.119 233 R HA -0.235 4.107 4.340 0.004 0.000 0.246 233 R C 1.836 178.178 176.300 0.071 0.000 1.146 233 R CA 1.969 58.231 56.100 0.270 0.000 0.962 233 R CB -0.205 30.245 30.300 0.250 0.000 0.863 233 R HN 0.360 nan 8.270 nan 0.000 0.442 234 E N -0.625 119.589 120.200 0.023 0.000 2.107 234 E HA -0.109 4.243 4.350 0.004 0.000 0.191 234 E C 1.965 178.542 176.600 -0.038 0.000 0.982 234 E CA 0.929 57.323 56.400 -0.011 0.000 0.809 234 E CB -0.074 29.620 29.700 -0.011 0.000 0.756 234 E HN 0.431 nan 8.360 nan 0.000 0.459 235 A N 1.447 124.234 122.820 -0.055 0.000 1.877 235 A HA -0.154 4.169 4.320 0.004 0.000 0.216 235 A C 2.215 179.758 177.584 -0.070 0.000 1.186 235 A CA 0.994 52.985 52.037 -0.076 0.000 0.620 235 A CB -0.681 18.259 19.000 -0.100 0.000 0.822 235 A HN 0.116 nan 8.150 nan 0.000 0.443 236 L N -0.745 120.443 121.223 -0.058 0.000 2.042 236 L HA -0.209 4.134 4.340 0.004 0.000 0.210 236 L C 2.753 179.646 176.870 0.038 0.000 1.076 236 L CA 1.595 56.428 54.840 -0.011 0.000 0.749 236 L CB -0.586 41.476 42.059 0.005 0.000 0.893 236 L HN 0.423 nan 8.230 nan 0.000 0.432 237 E N 0.275 120.482 120.200 0.012 0.000 2.085 237 E HA -0.286 4.066 4.350 0.004 0.000 0.194 237 E C 2.168 178.758 176.600 -0.016 0.000 0.994 237 E CA 1.788 58.198 56.400 0.017 0.000 0.801 237 E CB -0.159 29.523 29.700 -0.029 0.000 0.743 237 E HN 0.482 nan 8.360 nan 0.000 0.453 238 M N -0.067 119.455 119.600 -0.131 0.000 2.080 238 M HA -0.214 4.268 4.480 0.004 0.000 0.260 238 M C 2.498 178.604 176.300 -0.324 0.000 1.068 238 M CA 1.766 56.858 55.300 -0.346 0.000 1.109 238 M CB -0.377 32.048 32.600 -0.292 0.000 1.342 238 M HN 0.131 nan 8.290 nan 0.000 0.405 239 C N -0.012 119.207 119.300 -0.135 0.000 2.393 239 C HA -0.224 4.238 4.460 0.004 0.000 0.276 239 C C 2.321 177.287 174.990 -0.040 0.000 1.215 239 C CA 1.390 60.361 59.018 -0.078 0.000 1.743 239 C CB -1.586 26.148 27.740 -0.010 0.000 2.044 239 C HN 0.926 nan 8.230 nan 0.000 0.464 240 W N 1.037 122.270 121.300 -0.111 0.000 2.318 240 W HA -0.218 4.444 4.660 0.003 0.000 0.313 240 W C 2.552 179.032 176.519 -0.066 0.000 1.221 240 W CA 1.793 59.101 57.345 -0.061 0.000 1.266 240 W CB -0.368 29.067 29.460 -0.041 0.000 1.150 240 W HN 0.341 nan 8.180 nan 0.000 0.496 241 Q N 0.046 119.946 119.800 0.167 0.000 2.050 241 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 241 Q C 2.383 178.340 176.000 -0.072 0.000 0.980 241 Q CA 2.001 57.842 55.803 0.063 0.000 0.840 241 Q CB -1.400 27.300 28.738 -0.063 0.000 0.898 241 Q HN 0.453 nan 8.270 nan 0.000 0.424 242 A N 1.249 123.943 122.820 -0.209 0.000 1.877 242 A HA -0.169 4.153 4.320 0.004 0.000 0.216 242 A C 2.097 179.708 177.584 0.045 0.000 1.186 242 A CA 1.307 53.301 52.037 -0.071 0.000 0.620 242 A CB -0.518 18.388 19.000 -0.158 0.000 0.822 242 A HN 0.252 nan 8.150 nan 0.000 0.443 243 I N 0.400 120.910 120.570 -0.100 0.000 2.142 243 I HA -0.217 3.955 4.170 0.004 0.000 0.240 243 I C 2.184 178.176 176.117 -0.208 0.000 1.078 243 I CA 2.128 63.350 61.300 -0.131 0.000 1.343 243 I CB -1.637 36.242 38.000 -0.201 0.000 1.046 243 I HN 0.407 nan 8.210 nan 0.000 0.405 244 D N 0.786 120.914 120.400 -0.452 0.000 2.190 244 D HA -0.239 4.404 4.640 0.004 0.000 0.200 244 D C 1.834 178.046 176.300 -0.147 0.000 0.992 244 D CA 1.328 55.035 54.000 -0.488 0.000 0.854 244 D CB 0.026 40.264 40.800 -0.936 0.000 0.936 244 D HN 0.424 nan 8.370 nan 0.000 0.462 245 Q N -1.582 118.226 119.800 0.013 0.000 2.246 245 Q HA 0.328 4.671 4.340 0.004 0.000 0.202 245 Q C 0.854 176.946 176.000 0.154 0.000 0.883 245 Q CA 0.340 56.240 55.803 0.162 0.000 0.952 245 Q CB 0.983 29.955 28.738 0.390 0.000 1.078 245 Q HN 0.350 nan 8.270 nan 0.000 0.493 246 G N 0.279 109.126 108.800 0.079 0.000 2.163 246 G HA2 -0.230 3.732 3.960 0.004 0.000 0.213 246 G HA3 -0.230 3.732 3.960 0.004 0.000 0.213 246 G C 0.219 175.150 174.900 0.053 0.000 0.991 246 G CA -0.199 44.916 45.100 0.025 0.000 0.653 246 G HN 0.481 nan 8.290 nan 0.000 0.518 247 A N 0.251 123.174 122.820 0.171 0.000 2.445 247 A HA 0.688 5.010 4.320 0.004 0.000 0.242 247 A C 1.431 179.075 177.584 0.100 0.000 1.075 247 A CA 1.136 53.285 52.037 0.187 0.000 0.777 247 A CB 0.483 19.665 19.000 0.303 0.000 1.013 247 A HN 0.986 nan 8.150 nan 0.000 0.493 248 S N 0.283 116.054 115.700 0.118 0.000 2.548 248 S HA 0.436 4.908 4.470 0.004 0.000 0.215 248 S C 0.728 175.475 174.600 0.245 0.000 0.976 248 S CA 0.446 58.742 58.200 0.160 0.000 0.908 248 S CB 0.075 63.358 63.200 0.137 0.000 0.781 248 S HN 1.501 nan 8.310 nan 0.000 0.519 249 G N 0.770 109.674 108.800 0.173 0.000 2.466 249 G HA2 0.484 4.446 3.960 0.004 0.000 0.291 249 G HA3 0.484 4.446 3.960 0.004 0.000 0.291 249 G C -1.643 173.299 174.900 0.069 0.000 1.460 249 G CA -0.293 44.866 45.100 0.098 0.000 0.791 249 G HN 0.526 nan 8.290 nan 0.000 0.505 250 V N -1.682 118.256 119.914 0.040 0.000 2.789 250 V HA 0.847 4.969 4.120 0.004 0.000 0.311 250 V C -1.551 174.561 176.094 0.030 0.000 1.073 250 V CA -0.949 61.370 62.300 0.032 0.000 0.921 250 V CB 2.098 33.932 31.823 0.018 0.000 1.009 250 V HN 0.819 nan 8.190 nan 0.000 0.426 251 D N 5.385 125.807 120.400 0.038 0.000 2.414 251 D HA 0.448 5.090 4.640 0.004 0.000 0.232 251 D C -0.428 175.931 176.300 0.098 0.000 1.070 251 D CA -0.478 53.563 54.000 0.069 0.000 0.839 251 D CB 1.408 42.246 40.800 0.064 0.000 1.079 251 D HN 0.543 nan 8.370 nan 0.000 0.521 252 M N 3.755 123.417 119.600 0.103 0.000 2.069 252 M HA 0.340 4.822 4.480 0.004 0.000 0.349 252 M C 1.075 177.486 176.300 0.186 0.000 1.194 252 M CA -0.489 54.868 55.300 0.094 0.000 1.081 252 M CB 0.793 33.410 32.600 0.029 0.000 1.500 252 M HN 0.545 nan 8.290 nan 0.000 0.438 253 G N 2.959 111.919 108.800 0.266 0.000 2.583 253 G HA2 -0.036 3.927 3.960 0.004 0.000 0.215 253 G HA3 -0.036 3.927 3.960 0.004 0.000 0.215 253 G C 1.378 176.196 174.900 -0.137 0.000 1.481 253 G CA 0.115 45.596 45.100 0.634 0.000 0.948 253 G HN 0.533 nan 8.290 nan 0.000 0.511 254 R N 0.620 120.836 120.500 -0.473 0.000 2.119 254 R HA -0.055 4.287 4.340 0.004 0.000 0.246 254 R C 2.297 178.134 176.300 -0.771 0.000 1.146 254 R CA 1.403 56.849 56.100 -1.089 0.000 0.962 254 R CB -0.398 29.665 30.300 -0.395 0.000 0.863 254 R HN 0.288 nan 8.270 nan 0.000 0.442 255 N N -0.082 118.403 118.700 -0.358 0.000 2.585 255 N HA -0.100 4.642 4.740 0.004 0.000 0.188 255 N C 1.162 176.540 175.510 -0.221 0.000 1.102 255 N CA 1.018 53.930 53.050 -0.230 0.000 0.920 255 N CB 0.196 38.607 38.487 -0.126 0.000 0.963 255 N HN 0.322 nan 8.380 nan 0.000 0.447 256 I N -0.730 119.687 120.570 -0.256 0.000 3.523 256 I HA -0.057 4.115 4.170 0.004 0.000 0.244 256 I C 1.686 177.739 176.117 -0.107 0.000 1.110 256 I CA 0.223 61.458 61.300 -0.108 0.000 1.517 256 I CB -0.592 37.446 38.000 0.063 0.000 1.505 256 I HN -0.088 nan 8.210 nan 0.000 0.460 257 F N 1.262 121.217 119.950 0.008 0.000 2.333 257 F HA -0.102 4.427 4.527 0.003 0.000 0.300 257 F C 2.233 178.017 175.800 -0.026 0.000 1.083 257 F CA 0.873 58.865 58.000 -0.013 0.000 1.395 257 F CB -1.000 38.000 39.000 0.001 0.000 1.056 257 F HN 0.080 nan 8.300 nan 0.000 0.529 258 Q N 0.441 120.021 119.800 -0.367 0.000 2.376 258 Q HA 0.071 4.413 4.340 0.004 0.000 0.206 258 Q C 1.042 176.966 176.000 -0.126 0.000 0.921 258 Q CA 0.142 55.818 55.803 -0.212 0.000 0.911 258 Q CB 0.183 28.746 28.738 -0.293 0.000 1.032 258 Q HN 0.381 nan 8.270 nan 0.000 0.510 259 S N 0.884 116.511 115.700 -0.123 0.000 2.563 259 S HA -0.070 4.402 4.470 0.004 0.000 0.284 259 S C 0.552 175.138 174.600 -0.024 0.000 1.331 259 S CA -0.347 57.825 58.200 -0.047 0.000 1.047 259 S CB 0.489 63.670 63.200 -0.031 0.000 0.859 259 S HN 0.185 nan 8.310 nan 0.000 0.514 260 D N 1.292 121.692 120.400 0.000 0.000 2.269 260 D HA -0.023 4.619 4.640 0.004 0.000 0.208 260 D C 0.157 176.233 176.300 -0.373 0.000 0.963 260 D CA 1.116 55.017 54.000 -0.165 0.000 0.864 260 D CB -0.047 40.642 40.800 -0.186 0.000 0.936 260 D HN 0.620 nan 8.370 nan 0.000 0.505 261 H N -0.638 118.458 119.070 0.044 0.000 2.348 261 H HA 0.188 4.746 4.556 0.003 0.000 0.232 261 H C -1.771 173.590 175.328 0.055 0.000 1.419 261 H CA -1.383 54.689 56.048 0.041 0.000 1.416 261 H CB 1.664 31.446 29.762 0.033 0.000 1.510 261 H HN -0.038 nan 8.280 nan 0.000 0.507 262 P HA -0.174 nan 4.420 nan 0.000 0.213 262 P C 1.897 179.197 177.300 -0.001 0.000 1.170 262 P CA 0.741 63.855 63.100 0.025 0.000 0.898 262 P CB 0.484 32.184 31.700 0.000 0.000 0.787 263 V N 0.084 119.965 119.914 -0.055 0.000 2.332 263 V HA -0.283 3.839 4.120 0.004 0.000 0.248 263 V C 2.463 178.480 176.094 -0.129 0.000 1.055 263 V CA 2.255 64.435 62.300 -0.201 0.000 1.038 263 V CB -1.769 29.876 31.823 -0.297 0.000 0.651 263 V HN 0.101 nan 8.190 nan 0.000 0.450 264 A N -0.550 122.266 122.820 -0.006 0.000 1.883 264 A HA -0.316 4.007 4.320 0.004 0.000 0.217 264 A C 2.177 179.842 177.584 0.135 0.000 1.186 264 A CA 2.551 54.628 52.037 0.066 0.000 0.624 264 A CB -0.615 18.441 19.000 0.093 0.000 0.822 264 A HN 0.457 nan 8.150 nan 0.000 0.444 265 M N -0.177 119.499 119.600 0.128 0.000 2.082 265 M HA -0.172 4.310 4.480 0.004 0.000 0.258 265 M C 2.148 178.420 176.300 -0.047 0.000 1.069 265 M CA 1.987 57.253 55.300 -0.057 0.000 1.102 265 M CB -0.710 31.817 32.600 -0.121 0.000 1.336 265 M HN 0.472 nan 8.290 nan 0.000 0.404 266 M N -0.356 119.225 119.600 -0.031 0.000 2.108 266 M HA -0.266 4.217 4.480 0.004 0.000 0.261 266 M C 1.891 178.183 176.300 -0.013 0.000 1.066 266 M CA 1.784 57.075 55.300 -0.016 0.000 1.107 266 M CB -0.738 31.864 32.600 0.003 0.000 1.356 266 M HN 0.239 nan 8.290 nan 0.000 0.406 267 K N 0.601 120.988 120.400 -0.021 0.000 2.147 267 K HA -0.063 4.259 4.320 0.004 0.000 0.205 267 K C 2.146 178.765 176.600 0.032 0.000 1.049 267 K CA 1.457 57.750 56.287 0.010 0.000 0.936 267 K CB -0.479 32.023 32.500 0.003 0.000 0.722 267 K HN 0.303 nan 8.250 nan 0.000 0.446 268 A N 1.723 124.557 122.820 0.023 0.000 1.865 268 A HA -0.134 4.188 4.320 0.004 0.000 0.217 268 A C 2.516 180.112 177.584 0.021 0.000 1.191 268 A CA 1.691 53.742 52.037 0.024 0.000 0.623 268 A CB -0.805 18.173 19.000 -0.038 0.000 0.826 268 A HN 0.085 nan 8.150 nan 0.000 0.444 269 V N 0.431 120.340 119.914 -0.009 0.000 2.427 269 V HA -0.290 3.832 4.120 0.004 0.000 0.248 269 V C 2.643 178.730 176.094 -0.011 0.000 1.051 269 V CA 2.004 64.300 62.300 -0.006 0.000 1.048 269 V CB -1.018 30.795 31.823 -0.017 0.000 0.666 269 V HN 0.611 nan 8.190 nan 0.000 0.456 270 Q N 0.381 120.157 119.800 -0.039 0.000 2.061 270 Q HA -0.233 4.109 4.340 0.004 0.000 0.204 270 Q C 2.496 178.461 176.000 -0.058 0.000 0.984 270 Q CA 1.992 57.717 55.803 -0.131 0.000 0.846 270 Q CB -0.547 28.127 28.738 -0.106 0.000 0.902 270 Q HN 0.659 nan 8.270 nan 0.000 0.421 271 A N 0.906 123.772 122.820 0.076 0.000 1.865 271 A HA -0.150 4.172 4.320 0.004 0.000 0.217 271 A C 2.469 180.143 177.584 0.150 0.000 1.191 271 A CA 1.677 53.823 52.037 0.182 0.000 0.623 271 A CB -0.906 18.196 19.000 0.170 0.000 0.826 271 A HN 0.202 nan 8.150 nan 0.000 0.444 272 V N -0.401 119.588 119.914 0.124 0.000 2.287 272 V HA -0.250 3.872 4.120 0.004 0.000 0.248 272 V C 2.589 178.725 176.094 0.069 0.000 1.053 272 V CA 2.117 64.502 62.300 0.142 0.000 1.027 272 V CB -0.829 31.082 31.823 0.147 0.000 0.646 272 V HN 0.385 nan 8.190 nan 0.000 0.447 273 V N -0.469 119.478 119.914 0.055 0.000 2.229 273 V HA -0.257 3.865 4.120 0.004 0.000 0.243 273 V C 2.244 178.398 176.094 0.100 0.000 1.042 273 V CA 2.319 64.667 62.300 0.080 0.000 1.000 273 V CB -0.868 31.049 31.823 0.156 0.000 0.637 273 V HN 0.616 nan 8.190 nan 0.000 0.446 274 H N -1.299 117.656 119.070 -0.193 0.000 2.384 274 H HA -0.009 4.549 4.556 0.003 0.000 0.300 274 H C 2.032 177.205 175.328 -0.259 0.000 1.057 274 H CA 1.333 57.199 56.048 -0.304 0.000 1.370 274 H CB 0.201 29.633 29.762 -0.551 0.000 1.417 274 H HN 0.496 nan 8.280 nan 0.000 0.527 275 H N -0.463 118.708 119.070 0.168 0.000 2.575 275 H HA 0.088 4.647 4.556 0.005 0.000 0.267 275 H C 0.744 176.127 175.328 0.092 0.000 0.966 275 H CA -0.046 56.068 56.048 0.110 0.000 1.165 275 H CB 0.546 30.366 29.762 0.096 0.000 1.433 275 H HN 0.363 nan 8.280 nan 0.000 0.544 276 N N 0.562 119.364 118.700 0.169 0.000 2.984 276 N HA -0.163 4.579 4.740 0.004 0.000 0.227 276 N C -0.198 175.448 175.510 0.227 0.000 0.903 276 N CA 0.504 53.642 53.050 0.148 0.000 0.995 276 N CB -0.567 37.996 38.487 0.126 0.000 1.065 276 N HN 0.376 nan 8.380 nan 0.000 0.585 277 E N 1.234 121.573 120.200 0.231 0.000 2.459 277 E HA -0.027 4.325 4.350 0.004 0.000 0.264 277 E C 0.866 177.661 176.600 0.326 0.000 1.055 277 E CA 0.669 57.203 56.400 0.224 0.000 0.957 277 E CB 0.478 30.285 29.700 0.179 0.000 0.952 277 E HN 0.365 nan 8.360 nan 0.000 0.448 278 T N -0.569 114.118 114.554 0.221 0.000 2.882 278 T HA 0.338 4.690 4.350 0.004 0.000 0.287 278 T C 1.320 175.993 174.700 -0.045 0.000 1.014 278 T CA -0.052 62.085 62.100 0.063 0.000 1.049 278 T CB 1.280 70.107 68.868 -0.069 0.000 1.001 278 T HN 0.406 nan 8.240 nan 0.000 0.525 279 A N 2.721 125.336 122.820 -0.341 0.000 1.903 279 A HA -0.153 4.170 4.320 0.004 0.000 0.219 279 A C 2.004 179.576 177.584 -0.019 0.000 1.191 279 A CA 2.370 54.334 52.037 -0.123 0.000 0.638 279 A CB -1.180 17.683 19.000 -0.227 0.000 0.823 279 A HN 0.941 nan 8.150 nan 0.000 0.451 280 D N -0.787 119.564 120.400 -0.080 0.000 2.084 280 D HA -0.115 4.527 4.640 0.004 0.000 0.194 280 D C 2.221 178.554 176.300 0.055 0.000 0.990 280 D CA 1.264 55.249 54.000 -0.024 0.000 0.826 280 D CB -0.422 40.328 40.800 -0.082 0.000 0.971 280 D HN 0.441 nan 8.370 nan 0.000 0.453 281 R N 0.706 121.229 120.500 0.038 0.000 2.096 281 R HA -0.122 4.221 4.340 0.004 0.000 0.240 281 R C 2.298 178.666 176.300 0.112 0.000 1.139 281 R CA 1.364 57.505 56.100 0.068 0.000 0.952 281 R CB -0.488 29.849 30.300 0.062 0.000 0.854 281 R HN 0.143 nan 8.270 nan 0.000 0.436 282 A N 0.831 123.723 122.820 0.120 0.000 1.873 282 A HA -0.274 4.048 4.320 0.004 0.000 0.218 282 A C 2.059 179.741 177.584 0.162 0.000 1.193 282 A CA 1.690 53.806 52.037 0.130 0.000 0.629 282 A CB -1.091 17.987 19.000 0.129 0.000 0.826 282 A HN 0.544 nan 8.150 nan 0.000 0.447 283 Y N 0.666 121.001 120.300 0.059 0.000 2.151 283 Y HA -0.280 4.272 4.550 0.003 0.000 0.284 283 Y C 2.373 178.362 175.900 0.149 0.000 1.166 283 Y CA 2.326 60.491 58.100 0.108 0.000 1.163 283 Y CB -0.180 38.314 38.460 0.057 0.000 0.974 283 Y HN 0.502 nan 8.280 nan 0.000 0.511 284 E N 0.194 120.648 120.200 0.424 0.000 2.058 284 E HA -0.232 4.120 4.350 0.004 0.000 0.194 284 E C 2.233 178.909 176.600 0.127 0.000 0.997 284 E CA 1.473 58.037 56.400 0.273 0.000 0.801 284 E CB -0.401 29.383 29.700 0.140 0.000 0.746 284 E HN 0.527 nan 8.360 nan 0.000 0.450 285 L N 0.704 121.986 121.223 0.097 0.000 2.275 285 L HA -0.137 4.205 4.340 0.004 0.000 0.215 285 L C 2.167 179.050 176.870 0.023 0.000 1.119 285 L CA 1.622 56.488 54.840 0.044 0.000 0.790 285 L CB -1.363 40.725 42.059 0.049 0.000 0.919 285 L HN 0.141 nan 8.230 nan 0.000 0.443 286 Y N 1.459 121.693 120.300 -0.110 0.000 2.053 286 Y HA -0.258 4.294 4.550 0.003 0.000 0.277 286 Y C 2.468 178.226 175.900 -0.238 0.000 1.159 286 Y CA 2.229 60.188 58.100 -0.234 0.000 1.125 286 Y CB -0.820 37.349 38.460 -0.485 0.000 0.969 286 Y HN 0.170 nan 8.280 nan 0.000 0.492 287 L N -0.286 120.628 121.223 -0.515 0.000 2.046 287 L HA -0.216 4.126 4.340 0.004 0.000 0.208 287 L C 2.960 179.651 176.870 -0.299 0.000 1.077 287 L CA 1.777 56.317 54.840 -0.501 0.000 0.747 287 L CB -0.970 41.011 42.059 -0.129 0.000 0.896 287 L HN 0.385 nan 8.230 nan 0.000 0.432 288 S N -0.222 115.388 115.700 -0.151 0.000 2.381 288 S HA -0.264 4.208 4.470 0.004 0.000 0.230 288 S C 1.879 176.404 174.600 -0.125 0.000 1.052 288 S CA 1.862 60.002 58.200 -0.100 0.000 1.068 288 S CB -0.238 62.935 63.200 -0.044 0.000 0.918 288 S HN 0.430 nan 8.310 nan 0.000 0.448 289 E N 1.145 121.258 120.200 -0.145 0.000 2.481 289 E HA 0.127 4.479 4.350 0.004 0.000 0.195 289 E C 0.800 177.319 176.600 -0.136 0.000 1.047 289 E CA 0.241 56.575 56.400 -0.110 0.000 0.867 289 E CB -0.080 29.580 29.700 -0.067 0.000 0.858 289 E HN 0.634 nan 8.360 nan 0.000 0.513 290 K N 0.000 120.246 120.400 -0.257 0.000 2.780 290 K HA 0.000 4.322 4.320 0.004 0.000 0.191 290 K CA 0.000 56.146 56.287 -0.235 0.000 0.838 290 K CB 0.000 32.157 32.500 -0.571 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543