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 3la1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVSKGEELFG GIVPILVELE GDVNGHKFSV SGEGEGDATY GKLTLKFICT DATA SEQUENCE TGKLPVPWPT LVTTLXXXVQ CFSRYPDHMK QHDFFKSVMP EGYVQERTIF DATA SEQUENCE FKDDGNYKTR AEVKFEGDTL VNRIELKGID FKEDGNILGH KLEYNYISHN DATA SEQUENCE VYITADKQKN GIKANFKIRH NITDGSVQLA DHYQQNTPIG DGPVILPDNH DATA SEQUENCE YLSTQSALSK DPNEKRDHMV LLEFVTAAGI THGMDELY 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.283 176.300 -0.028 0.000 1.140 0 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 0 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 1 V N 2.685 122.585 119.914 -0.024 0.000 2.370 1 V HA 0.519 4.740 4.120 0.169 0.000 0.283 1 V C 0.777 176.855 176.094 -0.026 0.000 1.023 1 V CA -0.519 61.767 62.300 -0.023 0.000 0.857 1 V CB 1.741 33.555 31.823 -0.014 0.000 0.985 1 V HN 0.937 nan 8.190 nan 0.000 0.443 2 S N 4.372 120.054 115.700 -0.030 0.000 2.600 2 S HA 0.191 4.763 4.470 0.169 0.000 0.265 2 S C 1.194 175.779 174.600 -0.026 0.000 1.325 2 S CA -0.175 58.005 58.200 -0.033 0.000 1.002 2 S CB 0.875 64.049 63.200 -0.044 0.000 0.921 2 S HN 0.757 nan 8.310 nan 0.000 0.554 3 K N 1.369 121.748 120.400 -0.034 0.000 2.063 3 K HA -0.118 4.304 4.320 0.169 0.000 0.208 3 K C 2.104 178.682 176.600 -0.037 0.000 1.048 3 K CA 1.611 57.869 56.287 -0.048 0.000 0.928 3 K CB -1.243 31.222 32.500 -0.058 0.000 0.713 3 K HN 0.842 nan 8.250 nan 0.000 0.442 4 G N 0.976 109.775 108.800 -0.001 0.000 2.433 4 G HA2 -0.270 3.791 3.960 0.169 0.000 0.216 4 G HA3 -0.270 3.791 3.960 0.169 0.000 0.216 4 G C 1.180 176.187 174.900 0.179 0.000 1.186 4 G CA 0.998 46.147 45.100 0.083 0.000 0.779 4 G HN 0.444 nan 8.290 nan 0.000 0.543 5 E N -0.007 120.246 120.200 0.088 0.000 2.085 5 E HA -0.137 4.314 4.350 0.169 0.000 0.194 5 E C 2.374 179.056 176.600 0.136 0.000 0.994 5 E CA 0.951 57.417 56.400 0.110 0.000 0.801 5 E CB -0.109 29.604 29.700 0.021 0.000 0.743 5 E HN 0.414 nan 8.360 nan 0.000 0.453 6 E N 1.151 121.378 120.200 0.045 0.000 2.204 6 E HA -0.178 4.273 4.350 0.169 0.000 0.195 6 E C 2.005 178.584 176.600 -0.035 0.000 0.990 6 E CA 0.650 57.053 56.400 0.005 0.000 0.821 6 E CB -0.048 29.632 29.700 -0.033 0.000 0.750 6 E HN 0.319 nan 8.360 nan 0.000 0.477 7 L N -0.517 120.645 121.223 -0.103 0.000 2.261 7 L HA -0.145 4.296 4.340 0.169 0.000 0.216 7 L C 1.511 178.159 176.870 -0.370 0.000 1.114 7 L CA 0.934 55.563 54.840 -0.351 0.000 0.777 7 L CB -0.282 41.394 42.059 -0.639 0.000 0.910 7 L HN 0.075 nan 8.230 nan 0.000 0.440 8 F N -1.510 118.462 119.950 0.037 0.000 2.661 8 F HA 0.239 4.867 4.527 0.168 0.000 0.306 8 F C 2.009 177.859 175.800 0.084 0.000 1.094 8 F CA -0.030 58.025 58.000 0.090 0.000 1.254 8 F CB 0.012 39.025 39.000 0.021 0.000 1.040 8 F HN -0.128 nan 8.300 nan 0.000 0.562 9 G N 0.133 109.029 108.800 0.160 0.000 2.534 9 G HA2 0.225 4.287 3.960 0.169 0.000 0.217 9 G HA3 0.225 4.287 3.960 0.169 0.000 0.217 9 G C 0.985 175.950 174.900 0.109 0.000 1.128 9 G CA 0.737 45.903 45.100 0.109 0.000 0.784 9 G HN 0.452 nan 8.290 nan 0.000 0.542 10 G N -0.696 108.177 108.800 0.122 0.000 3.217 10 G HA2 0.546 4.607 3.960 0.169 0.000 0.213 10 G HA3 0.546 4.607 3.960 0.169 0.000 0.213 10 G C -0.866 174.133 174.900 0.166 0.000 1.294 10 G CA -1.047 44.127 45.100 0.124 0.000 0.987 10 G HN 0.109 nan 8.290 nan 0.000 0.584 11 I N 0.753 121.403 120.570 0.134 0.000 2.342 11 I HA 0.344 4.615 4.170 0.169 0.000 0.291 11 I C -0.515 175.674 176.117 0.121 0.000 1.010 11 I CA -0.469 60.907 61.300 0.127 0.000 1.308 11 I CB 1.578 39.626 38.000 0.080 0.000 1.400 11 I HN -0.116 nan 8.210 nan 0.000 0.488 12 V N 8.422 128.434 119.914 0.164 0.000 2.448 12 V HA 0.361 4.582 4.120 0.169 0.000 0.295 12 V C -2.120 174.021 176.094 0.078 0.000 1.025 12 V CA -1.865 60.546 62.300 0.184 0.000 0.859 12 V CB 1.679 33.741 31.823 0.397 0.000 0.988 12 V HN 0.575 nan 8.190 nan 0.000 0.431 13 P HA 0.346 nan 4.420 nan 0.000 0.271 13 P C -0.814 176.475 177.300 -0.018 0.000 1.218 13 P CA 0.094 63.188 63.100 -0.010 0.000 0.780 13 P CB 0.942 32.642 31.700 0.002 0.000 0.901 14 I N 2.255 122.782 120.570 -0.071 0.000 2.608 14 I HA 0.408 4.680 4.170 0.169 0.000 0.295 14 I C -0.130 175.953 176.117 -0.056 0.000 1.049 14 I CA -0.913 60.352 61.300 -0.058 0.000 1.063 14 I CB 1.807 39.735 38.000 -0.121 0.000 1.248 14 I HN 0.068 nan 8.210 nan 0.000 0.424 15 L N 6.030 127.239 121.223 -0.023 0.000 2.386 15 L HA 0.712 5.153 4.340 0.169 0.000 0.271 15 L C -1.045 175.848 176.870 0.039 0.000 0.993 15 L CA -0.958 53.878 54.840 -0.007 0.000 0.819 15 L CB 2.314 44.372 42.059 -0.002 0.000 1.294 15 L HN 0.225 nan 8.230 nan 0.000 0.414 16 V N 1.627 121.590 119.914 0.081 0.000 2.588 16 V HA 0.453 4.674 4.120 0.169 0.000 0.304 16 V C -0.703 175.487 176.094 0.160 0.000 1.042 16 V CA -0.577 61.823 62.300 0.166 0.000 0.877 16 V CB 2.085 34.121 31.823 0.355 0.000 0.996 16 V HN 0.779 nan 8.190 nan 0.000 0.425 17 E N 3.858 124.132 120.200 0.123 0.000 2.244 17 E HA 0.627 5.079 4.350 0.169 0.000 0.260 17 E C -1.808 174.838 176.600 0.076 0.000 0.884 17 E CA -0.552 55.907 56.400 0.098 0.000 0.777 17 E CB 2.091 31.826 29.700 0.058 0.000 1.197 17 E HN 0.692 nan 8.360 nan 0.000 0.416 18 L N 3.604 124.871 121.223 0.074 0.000 2.365 18 L HA 0.558 5.000 4.340 0.169 0.000 0.273 18 L C -1.052 175.775 176.870 -0.071 0.000 1.000 18 L CA -0.481 54.364 54.840 0.009 0.000 0.819 18 L CB 1.639 43.721 42.059 0.038 0.000 1.284 18 L HN 0.578 nan 8.230 nan 0.000 0.418 19 E N 3.258 123.371 120.200 -0.146 0.000 2.145 19 E HA 0.623 5.074 4.350 0.169 0.000 0.270 19 E C -0.942 175.403 176.600 -0.426 0.000 0.906 19 E CA -0.658 55.598 56.400 -0.241 0.000 0.761 19 E CB 1.716 31.327 29.700 -0.148 0.000 1.116 19 E HN 0.824 nan 8.360 nan 0.000 0.408 20 G N 2.648 110.951 108.800 -0.829 0.000 2.519 20 G HA2 0.391 4.452 3.960 0.169 0.000 0.307 20 G HA3 0.391 4.452 3.960 0.169 0.000 0.307 20 G C -1.443 172.973 174.900 -0.806 0.000 1.266 20 G CA -0.429 44.008 45.100 -1.104 0.000 0.970 20 G HN 0.489 nan 8.290 nan 0.000 0.481 21 D N 0.535 120.708 120.400 -0.378 0.000 2.616 21 D HA 0.352 5.093 4.640 0.169 0.000 0.238 21 D C -1.313 175.005 176.300 0.031 0.000 1.354 21 D CA -0.240 53.700 54.000 -0.100 0.000 0.970 21 D CB 1.951 42.705 40.800 -0.078 0.000 1.369 21 D HN 0.173 nan 8.370 nan 0.000 0.585 22 V N 4.561 124.573 119.914 0.163 0.000 2.378 22 V HA 0.302 4.524 4.120 0.169 0.000 0.288 22 V C 0.296 176.520 176.094 0.217 0.000 1.016 22 V CA -0.755 61.630 62.300 0.142 0.000 0.840 22 V CB 1.109 32.921 31.823 -0.017 0.000 0.994 22 V HN 0.674 nan 8.190 nan 0.000 0.431 23 N N 4.096 122.935 118.700 0.231 0.000 2.721 23 N HA -0.217 4.624 4.740 0.169 0.000 0.249 23 N C 1.180 176.753 175.510 0.105 0.000 1.072 23 N CA 1.781 54.960 53.050 0.215 0.000 0.710 23 N CB -1.060 37.597 38.487 0.283 0.000 0.993 23 N HN 1.447 nan 8.380 nan 0.000 0.547 24 G N -1.849 106.985 108.800 0.057 0.000 2.179 24 G HA2 -0.342 3.719 3.960 0.169 0.000 0.260 24 G HA3 -0.342 3.719 3.960 0.169 0.000 0.260 24 G C -0.251 174.593 174.900 -0.092 0.000 0.977 24 G CA 0.404 45.479 45.100 -0.042 0.000 0.641 24 G HN 0.693 nan 8.290 nan 0.000 0.533 25 H N 1.511 120.608 119.070 0.045 0.000 2.934 25 H HA 0.311 4.969 4.556 0.171 0.000 0.273 25 H C 0.503 175.918 175.328 0.145 0.000 1.121 25 H CA 0.184 56.272 56.048 0.067 0.000 1.451 25 H CB 0.535 30.316 29.762 0.031 0.000 1.469 25 H HN 0.329 nan 8.280 nan 0.000 0.476 26 K N 3.879 124.387 120.400 0.180 0.000 2.143 26 K HA 0.397 4.819 4.320 0.169 0.000 0.272 26 K C -0.407 176.318 176.600 0.208 0.000 1.001 26 K CA -0.407 55.938 56.287 0.096 0.000 0.915 26 K CB 1.173 33.678 32.500 0.007 0.000 1.047 26 K HN 0.423 nan 8.250 nan 0.000 0.458 27 F N -2.415 117.508 119.950 -0.044 0.000 2.713 27 F HA 0.551 5.170 4.527 0.154 0.000 0.311 27 F C -1.137 174.636 175.800 -0.045 0.000 1.141 27 F CA -1.008 56.961 58.000 -0.052 0.000 0.939 27 F CB 1.442 40.383 39.000 -0.099 0.000 1.325 27 F HN 0.234 nan 8.300 nan 0.000 0.453 28 S N 0.996 116.778 115.700 0.136 0.000 2.536 28 S HA 0.830 5.402 4.470 0.169 0.000 0.287 28 S C -1.393 173.319 174.600 0.187 0.000 1.101 28 S CA -0.779 57.456 58.200 0.058 0.000 0.950 28 S CB 2.128 65.352 63.200 0.040 0.000 1.056 28 S HN 0.637 nan 8.310 nan 0.000 0.481 29 V N 2.527 122.550 119.914 0.183 0.000 2.656 29 V HA 0.737 4.959 4.120 0.169 0.000 0.307 29 V C -0.371 175.880 176.094 0.261 0.000 1.051 29 V CA -0.718 61.754 62.300 0.287 0.000 0.893 29 V CB 2.103 34.136 31.823 0.350 0.000 0.999 29 V HN 0.998 nan 8.190 nan 0.000 0.426 30 S N 2.497 118.368 115.700 0.284 0.000 2.503 30 S HA 0.947 5.519 4.470 0.169 0.000 0.301 30 S C -0.222 174.534 174.600 0.261 0.000 1.087 30 S CA -0.392 57.942 58.200 0.222 0.000 1.042 30 S CB 2.055 65.335 63.200 0.134 0.000 1.043 30 S HN 1.228 nan 8.310 nan 0.000 0.489 31 G N 0.733 109.639 108.800 0.177 0.000 2.563 31 G HA2 0.687 4.749 3.960 0.169 0.000 0.302 31 G HA3 0.687 4.749 3.960 0.169 0.000 0.302 31 G C -1.609 173.179 174.900 -0.186 0.000 1.301 31 G CA -0.845 44.173 45.100 -0.137 0.000 0.965 31 G HN 0.728 nan 8.290 nan 0.000 0.480 32 E N -0.636 119.374 120.200 -0.316 0.000 2.366 32 E HA 0.681 5.132 4.350 0.169 0.000 0.278 32 E C -0.074 176.368 176.600 -0.263 0.000 0.923 32 E CA -0.712 55.562 56.400 -0.210 0.000 0.761 32 E CB 2.699 32.317 29.700 -0.136 0.000 1.231 32 E HN 0.963 nan 8.360 nan 0.000 0.443 33 G N 1.392 110.071 108.800 -0.203 0.000 2.498 33 G HA2 0.314 4.375 3.960 0.169 0.000 0.181 33 G HA3 0.314 4.375 3.960 0.169 0.000 0.181 33 G C -1.623 173.169 174.900 -0.179 0.000 1.169 33 G CA -0.474 44.507 45.100 -0.198 0.000 0.992 33 G HN 0.595 nan 8.290 nan 0.000 0.490 34 E N -1.243 118.828 120.200 -0.215 0.000 2.412 34 E HA 0.618 5.069 4.350 0.169 0.000 0.279 34 E C -0.635 175.739 176.600 -0.377 0.000 0.984 34 E CA -0.859 55.403 56.400 -0.230 0.000 0.788 34 E CB 1.864 31.488 29.700 -0.127 0.000 1.277 34 E HN 1.228 nan 8.360 nan 0.000 0.455 35 G N 0.547 109.039 108.800 -0.514 0.000 2.542 35 G HA2 0.465 4.527 3.960 0.169 0.000 0.311 35 G HA3 0.465 4.527 3.960 0.169 0.000 0.311 35 G C -1.565 173.275 174.900 -0.101 0.000 1.298 35 G CA -0.494 44.146 45.100 -0.766 0.000 0.973 35 G HN 0.443 nan 8.290 nan 0.000 0.487 36 D N 1.461 121.913 120.400 0.087 0.000 2.378 36 D HA 0.445 5.186 4.640 0.169 0.000 0.265 36 D C 1.204 177.687 176.300 0.305 0.000 1.229 36 D CA -0.109 54.045 54.000 0.257 0.000 0.914 36 D CB 1.186 42.134 40.800 0.247 0.000 1.140 36 D HN 0.365 nan 8.370 nan 0.000 0.516 37 A N 1.971 125.037 122.820 0.410 0.000 2.019 37 A HA -0.137 4.285 4.320 0.169 0.000 0.219 37 A C 2.006 179.649 177.584 0.098 0.000 1.164 37 A CA 1.604 53.812 52.037 0.285 0.000 0.644 37 A CB -0.417 18.729 19.000 0.243 0.000 0.805 37 A HN 0.519 nan 8.150 nan 0.000 0.449 38 T N -1.176 113.372 114.554 -0.010 0.000 2.778 38 T HA -0.197 4.254 4.350 0.169 0.000 0.269 38 T C 1.117 175.480 174.700 -0.561 0.000 1.050 38 T CA 1.982 63.883 62.100 -0.332 0.000 1.137 38 T CB -0.426 68.143 68.868 -0.499 0.000 0.860 38 T HN 0.724 nan 8.240 nan 0.000 0.468 39 Y N -0.341 120.048 120.300 0.147 0.000 2.481 39 Y HA 0.441 5.090 4.550 0.166 0.000 0.247 39 Y C 1.746 177.774 175.900 0.213 0.000 1.151 39 Y CA -0.408 57.792 58.100 0.166 0.000 1.238 39 Y CB 0.211 38.781 38.460 0.183 0.000 1.179 39 Y HN 0.226 nan 8.280 nan 0.000 0.524 40 G N 1.622 110.555 108.800 0.222 0.000 2.225 40 G HA2 -0.355 3.707 3.960 0.169 0.000 0.267 40 G HA3 -0.355 3.707 3.960 0.169 0.000 0.267 40 G C 0.089 175.091 174.900 0.170 0.000 1.024 40 G CA 0.468 45.688 45.100 0.200 0.000 0.784 40 G HN 0.372 nan 8.290 nan 0.000 0.507 41 K N -0.199 120.277 120.400 0.126 0.000 2.274 41 K HA 0.738 5.159 4.320 0.169 0.000 0.262 41 K C -0.154 176.309 176.600 -0.228 0.000 0.961 41 K CA -0.923 55.271 56.287 -0.154 0.000 0.833 41 K CB 0.687 33.213 32.500 0.042 0.000 1.102 41 K HN 0.156 nan 8.250 nan 0.000 0.436 42 L N 3.121 124.122 121.223 -0.370 0.000 2.365 42 L HA 0.477 4.918 4.340 0.169 0.000 0.273 42 L C -0.582 176.112 176.870 -0.294 0.000 1.000 42 L CA -0.819 53.832 54.840 -0.316 0.000 0.819 42 L CB 2.330 44.245 42.059 -0.241 0.000 1.284 42 L HN 0.756 nan 8.230 nan 0.000 0.418 43 T N 1.354 115.763 114.554 -0.242 0.000 2.847 43 T HA 0.787 5.238 4.350 0.169 0.000 0.291 43 T C -0.725 173.855 174.700 -0.200 0.000 0.998 43 T CA -0.603 61.384 62.100 -0.189 0.000 0.967 43 T CB 0.947 69.725 68.868 -0.151 0.000 0.954 43 T HN 0.320 nan 8.240 nan 0.000 0.441 44 L N 1.968 123.072 121.223 -0.198 0.000 2.393 44 L HA 0.710 5.152 4.340 0.169 0.000 0.260 44 L C -0.550 176.099 176.870 -0.368 0.000 1.002 44 L CA -1.027 53.608 54.840 -0.343 0.000 0.818 44 L CB 2.843 44.671 42.059 -0.384 0.000 1.369 44 L HN 0.632 nan 8.230 nan 0.000 0.412 45 K N 1.714 121.805 120.400 -0.515 0.000 2.471 45 K HA 0.639 5.061 4.320 0.169 0.000 0.252 45 K C -1.849 174.426 176.600 -0.541 0.000 0.938 45 K CA -0.422 55.646 56.287 -0.365 0.000 0.796 45 K CB 1.376 33.767 32.500 -0.181 0.000 1.161 45 K HN 0.302 nan 8.250 nan 0.000 0.425 46 F N 4.053 123.963 119.950 -0.067 0.000 2.480 46 F HA 0.515 5.191 4.527 0.249 0.000 0.329 46 F C 0.048 175.863 175.800 0.025 0.000 1.091 46 F CA -1.025 56.974 58.000 -0.002 0.000 0.972 46 F CB 1.322 40.331 39.000 0.015 0.000 1.150 46 F HN 0.181 nan 8.300 nan 0.000 0.467 47 I N 2.048 122.842 120.570 0.374 0.000 2.465 47 I HA 0.156 4.427 4.170 0.169 0.000 0.291 47 I C -0.589 175.823 176.117 0.492 0.000 1.014 47 I CA -0.923 60.595 61.300 0.363 0.000 1.093 47 I CB 1.498 39.619 38.000 0.201 0.000 1.267 47 I HN 0.600 nan 8.210 nan 0.000 0.431 48 C N 6.327 125.954 119.300 0.545 0.000 2.442 48 C HA 0.267 4.828 4.460 0.169 0.000 0.362 48 C C 1.833 176.957 174.990 0.223 0.000 1.242 48 C CA -0.036 59.185 59.018 0.338 0.000 1.741 48 C CB -0.946 26.919 27.740 0.210 0.000 2.378 48 C HN 0.967 nan 8.230 nan 0.000 0.549 49 T N 0.832 115.497 114.554 0.185 0.000 3.113 49 T HA -0.057 4.394 4.350 0.169 0.000 0.256 49 T C 1.227 175.987 174.700 0.101 0.000 1.131 49 T CA 1.219 63.396 62.100 0.129 0.000 1.074 49 T CB -0.357 68.578 68.868 0.111 0.000 0.944 49 T HN 0.834 nan 8.240 nan 0.000 0.516 50 T N -2.393 112.226 114.554 0.109 0.000 3.060 50 T HA 0.615 5.066 4.350 0.169 0.000 0.249 50 T C 1.342 176.086 174.700 0.073 0.000 1.079 50 T CA 0.205 62.357 62.100 0.087 0.000 1.013 50 T CB 0.220 69.149 68.868 0.102 0.000 0.975 50 T HN 0.807 nan 8.240 nan 0.000 0.518 51 G N 1.496 110.341 108.800 0.075 0.000 2.254 51 G HA2 -0.020 4.041 3.960 0.169 0.000 0.193 51 G HA3 -0.020 4.041 3.960 0.169 0.000 0.193 51 G C -1.216 173.710 174.900 0.043 0.000 1.233 51 G CA -0.518 44.615 45.100 0.055 0.000 1.290 51 G HN 0.522 nan 8.290 nan 0.000 0.517 52 K N 0.524 120.927 120.400 0.004 0.000 2.249 52 K HA 0.588 5.009 4.320 0.169 0.000 0.280 52 K C -0.268 176.255 176.600 -0.129 0.000 1.033 52 K CA -0.668 55.591 56.287 -0.047 0.000 0.946 52 K CB 1.076 33.536 32.500 -0.067 0.000 1.005 52 K HN 0.459 nan 8.250 nan 0.000 0.469 53 L N 7.189 128.267 121.223 -0.242 0.000 2.410 53 L HA 0.176 4.618 4.340 0.169 0.000 0.273 53 L C -1.738 174.882 176.870 -0.416 0.000 1.152 53 L CA -1.165 53.373 54.840 -0.505 0.000 0.855 53 L CB 0.996 42.535 42.059 -0.866 0.000 1.129 53 L HN 0.645 nan 8.230 nan 0.000 0.463 54 P HA 0.040 nan 4.420 nan 0.000 0.255 54 P C -0.447 176.511 177.300 -0.570 0.000 1.248 54 P CA 0.372 63.229 63.100 -0.405 0.000 0.807 54 P CB 0.229 31.681 31.700 -0.413 0.000 1.150 55 V N -4.924 114.601 119.914 -0.649 0.000 3.141 55 V HA 0.735 4.956 4.120 0.169 0.000 0.312 55 V C -3.231 172.593 176.094 -0.450 0.000 1.157 55 V CA -3.322 58.582 62.300 -0.660 0.000 1.041 55 V CB 1.450 32.918 31.823 -0.591 0.000 1.071 55 V HN -0.346 nan 8.190 nan 0.000 0.441 56 P HA 0.269 nan 4.420 nan 0.000 0.275 56 P C -0.149 177.100 177.300 -0.085 0.000 1.227 56 P CA 0.088 63.133 63.100 -0.092 0.000 0.781 56 P CB 0.524 32.184 31.700 -0.068 0.000 0.906 57 W N 3.937 125.261 121.300 0.040 0.000 2.304 57 W HA -0.172 4.556 4.660 0.114 0.000 0.315 57 W C -0.661 175.884 176.519 0.043 0.000 1.233 57 W CA 1.580 58.962 57.345 0.062 0.000 1.261 57 W CB -2.465 27.113 29.460 0.196 0.000 1.150 57 W HN 0.550 nan 8.180 nan 0.000 0.494 58 P HA -0.209 nan 4.420 nan 0.000 0.217 58 P C 1.617 179.019 177.300 0.171 0.000 1.148 58 P CA 2.898 66.097 63.100 0.164 0.000 0.828 58 P CB -0.554 31.195 31.700 0.082 0.000 0.783 59 T N -3.932 110.654 114.554 0.053 0.000 3.072 59 T HA -0.011 4.441 4.350 0.169 0.000 0.266 59 T C 1.433 176.384 174.700 0.419 0.000 1.127 59 T CA 0.795 63.037 62.100 0.235 0.000 1.107 59 T CB -0.893 68.049 68.868 0.124 0.000 0.910 59 T HN 0.075 nan 8.240 nan 0.000 0.513 60 L N 0.137 121.518 121.223 0.263 0.000 2.616 60 L HA 0.267 4.709 4.340 0.169 0.000 0.229 60 L C 2.430 179.397 176.870 0.161 0.000 1.110 60 L CA -0.128 54.834 54.840 0.204 0.000 0.884 60 L CB 0.003 42.110 42.059 0.080 0.000 1.115 60 L HN 0.113 nan 8.230 nan 0.000 0.481 61 V N 0.635 120.659 119.914 0.184 0.000 2.255 61 V HA -0.328 3.893 4.120 0.169 0.000 0.247 61 V C 2.793 178.963 176.094 0.127 0.000 1.051 61 V CA 2.800 65.160 62.300 0.101 0.000 1.018 61 V CB -0.904 30.991 31.823 0.121 0.000 0.641 61 V HN 0.674 nan 8.190 nan 0.000 0.445 62 T N -3.348 111.349 114.554 0.239 0.000 2.915 62 T HA -0.182 4.269 4.350 0.169 0.000 0.269 62 T C 1.713 176.569 174.700 0.259 0.000 1.071 62 T CA 1.906 64.167 62.100 0.268 0.000 1.132 62 T CB -0.550 68.576 68.868 0.430 0.000 0.878 62 T HN 0.466 nan 8.240 nan 0.000 0.479 63 T N 1.853 116.551 114.554 0.239 0.000 2.851 63 T HA 0.276 4.727 4.350 0.169 0.000 0.262 63 T C 1.001 175.778 174.700 0.128 0.000 1.043 63 T CA 0.354 62.566 62.100 0.187 0.000 1.140 63 T CB -0.361 68.602 68.868 0.159 0.000 0.872 63 T HN 0.305 nan 8.240 nan 0.000 0.446 69 Q N 0.382 120.133 119.800 -0.082 0.000 2.515 69 Q HA -0.035 4.406 4.340 0.169 0.000 0.212 69 Q C 2.082 177.692 176.000 -0.650 0.000 0.970 69 Q CA 1.500 56.998 55.803 -0.510 0.000 0.941 69 Q CB 0.060 28.188 28.738 -1.015 0.000 0.998 69 Q HN 1.125 nan 8.270 nan 0.000 0.518 70 C N -1.364 117.751 119.300 -0.308 0.000 2.430 70 C HA -0.036 4.525 4.460 0.169 0.000 0.288 70 C C 1.597 176.115 174.990 -0.786 0.000 1.448 70 C CA -0.180 58.568 59.018 -0.451 0.000 1.784 70 C CB -1.378 26.138 27.740 -0.374 0.000 1.776 70 C HN 0.267 nan 8.230 nan 0.000 0.547 71 F N 1.967 121.801 119.950 -0.192 0.000 2.732 71 F HA 0.223 4.846 4.527 0.161 0.000 0.303 71 F C 1.597 177.354 175.800 -0.071 0.000 1.110 71 F CA -0.053 57.892 58.000 -0.092 0.000 1.355 71 F CB -0.514 38.494 39.000 0.013 0.000 1.081 71 F HN 0.027 nan 8.300 nan 0.000 0.565 72 S N 0.964 116.665 115.700 0.002 0.000 2.563 72 S HA 0.014 4.585 4.470 0.169 0.000 0.284 72 S C 0.590 175.241 174.600 0.085 0.000 1.331 72 S CA -0.441 57.776 58.200 0.027 0.000 1.047 72 S CB 0.400 63.619 63.200 0.031 0.000 0.859 72 S HN 0.275 nan 8.310 nan 0.000 0.514 73 R N 2.213 122.736 120.500 0.038 0.000 2.210 73 R HA 0.176 4.617 4.340 0.169 0.000 0.338 73 R C -1.445 174.833 176.300 -0.037 0.000 1.062 73 R CA -0.148 55.973 56.100 0.036 0.000 0.902 73 R CB 0.132 30.446 30.300 0.023 0.000 1.050 73 R HN 0.613 nan 8.270 nan 0.000 0.461 74 Y N 6.358 126.622 120.300 -0.061 0.000 2.350 74 Y HA 0.256 4.906 4.550 0.166 0.000 0.340 74 Y C -1.653 174.182 175.900 -0.108 0.000 1.006 74 Y CA -2.184 55.861 58.100 -0.091 0.000 1.166 74 Y CB 1.328 39.733 38.460 -0.092 0.000 1.168 74 Y HN 0.569 nan 8.280 nan 0.000 0.502 75 P HA -0.117 nan 4.420 nan 0.000 0.266 75 P C 0.339 177.590 177.300 -0.082 0.000 1.193 75 P CA 0.446 63.498 63.100 -0.079 0.000 0.770 75 P CB 0.793 32.387 31.700 -0.177 0.000 0.836 76 D N 1.498 121.902 120.400 0.007 0.000 2.133 76 D HA -0.264 4.478 4.640 0.169 0.000 0.195 76 D C 1.481 177.772 176.300 -0.016 0.000 0.997 76 D CA 1.396 55.402 54.000 0.010 0.000 0.840 76 D CB -0.193 40.634 40.800 0.045 0.000 0.947 76 D HN 0.569 nan 8.370 nan 0.000 0.452 77 H N -0.782 118.282 119.070 -0.010 0.000 2.563 77 H HA 0.048 4.706 4.556 0.170 0.000 0.272 77 H C 1.130 176.481 175.328 0.037 0.000 1.005 77 H CA 0.535 56.554 56.048 -0.048 0.000 1.171 77 H CB -0.272 29.466 29.762 -0.040 0.000 1.351 77 H HN 0.335 nan 8.280 nan 0.000 0.602 78 M N 0.234 119.635 119.600 -0.330 0.000 2.347 78 M HA 0.152 4.734 4.480 0.169 0.000 0.302 78 M C 1.393 177.718 176.300 0.041 0.000 1.051 78 M CA -0.083 55.184 55.300 -0.055 0.000 0.988 78 M CB 0.703 33.212 32.600 -0.152 0.000 1.475 78 M HN 0.015 nan 8.290 nan 0.000 0.530 79 K N 1.170 121.541 120.400 -0.048 0.000 2.209 79 K HA -0.135 4.286 4.320 0.169 0.000 0.204 79 K C 2.030 178.506 176.600 -0.207 0.000 1.048 79 K CA 0.989 57.215 56.287 -0.100 0.000 0.940 79 K CB 0.008 32.462 32.500 -0.078 0.000 0.729 79 K HN 0.426 nan 8.250 nan 0.000 0.451 80 Q N 0.312 119.966 119.800 -0.245 0.000 2.500 80 Q HA -0.159 4.282 4.340 0.169 0.000 0.213 80 Q C 0.489 176.222 176.000 -0.445 0.000 0.974 80 Q CA 1.402 57.003 55.803 -0.338 0.000 0.918 80 Q CB -0.067 28.460 28.738 -0.351 0.000 0.980 80 Q HN 0.498 nan 8.270 nan 0.000 0.505 81 H N 0.427 119.405 119.070 -0.153 0.000 2.520 81 H HA 0.185 4.842 4.556 0.168 0.000 0.284 81 H C -0.478 174.664 175.328 -0.309 0.000 1.037 81 H CA -0.124 55.825 56.048 -0.164 0.000 1.168 81 H CB 0.474 30.124 29.762 -0.186 0.000 1.497 81 H HN 0.243 nan 8.280 nan 0.000 0.547 82 D N 0.840 120.936 120.400 -0.506 0.000 2.468 82 D HA -0.060 4.681 4.640 0.169 0.000 0.218 82 D C 1.009 177.093 176.300 -0.360 0.000 1.155 82 D CA -0.535 52.954 54.000 -0.852 0.000 0.924 82 D CB -0.288 39.826 40.800 -1.145 0.000 1.029 82 D HN 0.076 nan 8.370 nan 0.000 0.515 83 F N 3.656 123.376 119.950 -0.384 0.000 2.134 83 F HA -0.138 4.487 4.527 0.164 0.000 0.299 83 F C 1.199 176.800 175.800 -0.331 0.000 1.097 83 F CA 1.347 59.118 58.000 -0.382 0.000 1.264 83 F CB -0.222 38.457 39.000 -0.535 0.000 1.001 83 F HN 0.241 nan 8.300 nan 0.000 0.479 84 F N 1.056 120.858 119.950 -0.246 0.000 2.126 84 F HA -0.156 4.479 4.527 0.181 0.000 0.299 84 F C 2.326 177.986 175.800 -0.233 0.000 1.096 84 F CA 1.765 59.599 58.000 -0.277 0.000 1.255 84 F CB -0.905 38.032 39.000 -0.105 0.000 0.997 84 F HN -0.123 nan 8.300 nan 0.000 0.479 85 K N 0.086 120.413 120.400 -0.122 0.000 2.296 85 K HA -0.048 4.373 4.320 0.169 0.000 0.200 85 K C 2.180 178.734 176.600 -0.076 0.000 1.048 85 K CA 1.106 57.318 56.287 -0.124 0.000 0.966 85 K CB -0.268 32.092 32.500 -0.232 0.000 0.754 85 K HN 0.292 nan 8.250 nan 0.000 0.466 86 S N 0.844 116.413 115.700 -0.218 0.000 2.447 86 S HA -0.088 4.483 4.470 0.169 0.000 0.233 86 S C 1.924 176.417 174.600 -0.178 0.000 1.006 86 S CA 1.066 59.145 58.200 -0.202 0.000 0.957 86 S CB -0.445 62.608 63.200 -0.246 0.000 0.773 86 S HN 0.181 nan 8.310 nan 0.000 0.507 87 V N -2.154 117.629 119.914 -0.218 0.000 3.621 87 V HA 0.439 4.660 4.120 0.169 0.000 0.285 87 V C 0.569 176.672 176.094 0.015 0.000 1.346 87 V CA -0.463 61.763 62.300 -0.123 0.000 1.104 87 V CB -0.665 31.035 31.823 -0.205 0.000 0.913 87 V HN 0.288 nan 8.190 nan 0.000 0.432 88 M N 2.547 122.196 119.600 0.082 0.000 2.250 88 M HA 0.398 4.979 4.480 0.169 0.000 0.344 88 M C -1.514 174.821 176.300 0.059 0.000 1.150 88 M CA -2.212 53.193 55.300 0.175 0.000 1.147 88 M CB 0.940 33.778 32.600 0.397 0.000 1.498 88 M HN 0.058 nan 8.290 nan 0.000 0.461 89 P HA 0.079 nan 4.420 nan 0.000 0.251 89 P C 0.379 177.774 177.300 0.158 0.000 1.223 89 P CA 0.655 63.834 63.100 0.132 0.000 0.796 89 P CB 0.405 32.068 31.700 -0.061 0.000 1.068 90 E N 0.579 120.829 120.200 0.084 0.000 2.150 90 E HA 0.163 4.614 4.350 0.169 0.000 0.193 90 E C 1.381 178.021 176.600 0.067 0.000 0.985 90 E CA 1.309 57.749 56.400 0.067 0.000 0.814 90 E CB -0.668 29.060 29.700 0.047 0.000 0.752 90 E HN 0.331 nan 8.360 nan 0.000 0.466 91 G N -0.716 108.130 108.800 0.077 0.000 2.610 91 G HA2 -0.084 3.978 3.960 0.169 0.000 0.304 91 G HA3 -0.084 3.978 3.960 0.169 0.000 0.304 91 G C -1.125 173.846 174.900 0.119 0.000 1.309 91 G CA -0.531 44.585 45.100 0.026 0.000 0.906 91 G HN 0.257 nan 8.290 nan 0.000 0.521 92 Y N -2.801 117.574 120.300 0.125 0.000 2.581 92 Y HA 0.774 5.419 4.550 0.158 0.000 0.345 92 Y C -0.022 175.982 175.900 0.173 0.000 1.036 92 Y CA -1.624 56.586 58.100 0.183 0.000 1.042 92 Y CB 1.192 39.837 38.460 0.309 0.000 1.289 92 Y HN 0.696 nan 8.280 nan 0.000 0.471 93 V N 2.726 122.871 119.914 0.386 0.000 2.498 93 V HA 0.305 4.527 4.120 0.169 0.000 0.279 93 V C -0.376 175.959 176.094 0.401 0.000 1.048 93 V CA -0.444 62.032 62.300 0.294 0.000 0.967 93 V CB 1.146 33.083 31.823 0.190 0.000 0.988 93 V HN 0.851 nan 8.190 nan 0.000 0.473 94 Q N 3.707 123.727 119.800 0.366 0.000 2.333 94 Q HA 0.498 4.939 4.340 0.169 0.000 0.268 94 Q C -0.886 175.245 176.000 0.218 0.000 1.007 94 Q CA -0.471 55.536 55.803 0.340 0.000 0.810 94 Q CB 1.589 30.593 28.738 0.444 0.000 1.264 94 Q HN 0.813 nan 8.270 nan 0.000 0.452 95 E N 3.053 123.356 120.200 0.172 0.000 2.212 95 E HA 0.569 5.021 4.350 0.169 0.000 0.268 95 E C -1.022 175.652 176.600 0.123 0.000 0.902 95 E CA -0.826 55.650 56.400 0.127 0.000 0.779 95 E CB 2.009 31.767 29.700 0.096 0.000 1.172 95 E HN 0.451 nan 8.360 nan 0.000 0.409 96 R N 0.813 121.371 120.500 0.097 0.000 2.808 96 R HA 0.513 4.954 4.340 0.169 0.000 0.272 96 R C -1.103 175.200 176.300 0.005 0.000 0.995 96 R CA -0.846 55.297 56.100 0.071 0.000 0.917 96 R CB 2.394 32.739 30.300 0.075 0.000 1.217 96 R HN 0.401 nan 8.270 nan 0.000 0.471 97 T N 2.343 116.873 114.554 -0.039 0.000 2.807 97 T HA 0.529 4.981 4.350 0.169 0.000 0.279 97 T C -0.095 174.401 174.700 -0.341 0.000 0.993 97 T CA -0.494 61.465 62.100 -0.235 0.000 0.970 97 T CB 0.975 69.621 68.868 -0.370 0.000 0.950 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.486 123.772 120.570 -0.473 0.000 2.411 98 I HA 0.388 4.660 4.170 0.169 0.000 0.284 98 I C -0.991 174.745 176.117 -0.634 0.000 1.012 98 I CA -0.751 60.172 61.300 -0.628 0.000 1.119 98 I CB 1.072 38.622 38.000 -0.750 0.000 1.261 98 I HN 0.536 nan 8.210 nan 0.000 0.448 99 F N 6.014 125.763 119.950 -0.335 0.000 2.371 99 F HA 0.394 5.024 4.527 0.172 0.000 0.363 99 F C -0.030 175.567 175.800 -0.338 0.000 1.122 99 F CA -0.431 57.434 58.000 -0.224 0.000 1.129 99 F CB 0.476 39.416 39.000 -0.100 0.000 1.173 99 F HN 0.226 nan 8.300 nan 0.000 0.489 100 F N 3.152 123.105 119.950 0.006 0.000 2.444 100 F HA 0.219 4.832 4.527 0.144 0.000 0.360 100 F C 0.796 176.605 175.800 0.014 0.000 1.106 100 F CA -0.697 57.309 58.000 0.009 0.000 1.170 100 F CB 0.605 39.609 39.000 0.007 0.000 1.113 100 F HN 0.347 nan 8.300 nan 0.000 0.521 101 K N 3.842 124.333 120.400 0.151 0.000 2.484 101 K HA -0.075 4.346 4.320 0.169 0.000 0.280 101 K C 0.220 176.869 176.600 0.083 0.000 1.013 101 K CA 0.403 56.742 56.287 0.085 0.000 1.029 101 K CB 0.182 32.718 32.500 0.060 0.000 0.902 101 K HN 0.704 nan 8.250 nan 0.000 0.481 102 D N 1.763 122.188 120.400 0.041 0.000 2.911 102 D HA -0.220 4.522 4.640 0.169 0.000 0.227 102 D C -0.366 175.944 176.300 0.016 0.000 1.164 102 D CA 1.314 55.328 54.000 0.023 0.000 0.782 102 D CB -0.438 40.378 40.800 0.028 0.000 1.094 102 D HN 0.676 nan 8.370 nan 0.000 0.425 103 D N -2.026 118.374 120.400 0.001 0.000 3.236 103 D HA 0.522 5.263 4.640 0.169 0.000 0.325 103 D C 0.611 176.738 176.300 -0.289 0.000 1.352 103 D CA 0.288 54.234 54.000 -0.088 0.000 0.979 103 D CB 0.576 41.385 40.800 0.014 0.000 1.410 103 D HN 0.009 nan 8.370 nan 0.000 0.588 104 G N -0.781 107.485 108.800 -0.891 0.000 2.508 104 G HA2 0.495 4.557 3.960 0.169 0.000 0.278 104 G HA3 0.495 4.557 3.960 0.169 0.000 0.278 104 G C -0.505 173.921 174.900 -0.790 0.000 1.389 104 G CA -0.269 44.029 45.100 -1.337 0.000 1.050 104 G HN 0.655 nan 8.290 nan 0.000 0.522 105 N N -2.754 115.646 118.700 -0.499 0.000 2.229 105 N HA 0.477 5.319 4.740 0.169 0.000 0.298 105 N C -1.794 173.929 175.510 0.356 0.000 1.114 105 N CA -0.825 52.203 53.050 -0.038 0.000 0.776 105 N CB 1.663 39.999 38.487 -0.252 0.000 1.501 105 N HN 0.320 nan 8.380 nan 0.000 0.474 106 Y N 0.186 120.643 120.300 0.262 0.000 2.361 106 Y HA 0.492 5.123 4.550 0.134 0.000 0.332 106 Y C 0.083 175.966 175.900 -0.030 0.000 1.101 106 Y CA -1.025 57.180 58.100 0.175 0.000 1.137 106 Y CB 1.474 40.060 38.460 0.210 0.000 1.207 106 Y HN 0.413 nan 8.280 nan 0.000 0.463 107 K N 1.735 122.225 120.400 0.149 0.000 2.323 107 K HA 0.580 5.002 4.320 0.169 0.000 0.259 107 K C -0.654 175.974 176.600 0.047 0.000 0.947 107 K CA -0.730 55.582 56.287 0.042 0.000 0.819 107 K CB 1.819 34.324 32.500 0.008 0.000 1.109 107 K HN 0.754 nan 8.250 nan 0.000 0.429 108 T N -0.071 114.512 114.554 0.047 0.000 2.893 108 T HA 0.538 4.990 4.350 0.169 0.000 0.291 108 T C -0.675 174.060 174.700 0.058 0.000 1.028 108 T CA -1.024 61.105 62.100 0.047 0.000 0.995 108 T CB 1.919 70.832 68.868 0.074 0.000 1.051 108 T HN 0.583 nan 8.240 nan 0.000 0.470 109 R N 1.184 121.714 120.500 0.050 0.000 2.538 109 R HA 0.725 5.166 4.340 0.169 0.000 0.292 109 R C -1.586 174.756 176.300 0.070 0.000 1.008 109 R CA -0.623 55.517 56.100 0.067 0.000 0.896 109 R CB 1.671 32.001 30.300 0.050 0.000 1.187 109 R HN 1.030 nan 8.270 nan 0.000 0.440 110 A N 3.411 126.292 122.820 0.101 0.000 2.454 110 A HA 0.552 4.973 4.320 0.169 0.000 0.302 110 A C -1.333 176.307 177.584 0.094 0.000 1.079 110 A CA -0.758 51.335 52.037 0.094 0.000 0.731 110 A CB 1.851 20.924 19.000 0.122 0.000 1.299 110 A HN 0.765 nan 8.150 nan 0.000 0.413 111 E N 0.571 120.800 120.200 0.049 0.000 2.165 111 E HA 0.513 4.965 4.350 0.169 0.000 0.266 111 E C -1.467 175.094 176.600 -0.065 0.000 0.889 111 E CA -0.651 55.755 56.400 0.010 0.000 0.756 111 E CB 2.266 31.976 29.700 0.016 0.000 1.131 111 E HN 0.332 nan 8.360 nan 0.000 0.411 112 V N 4.524 124.306 119.914 -0.219 0.000 2.378 112 V HA 0.434 4.655 4.120 0.169 0.000 0.288 112 V C -0.198 175.688 176.094 -0.346 0.000 1.016 112 V CA -0.511 61.580 62.300 -0.349 0.000 0.840 112 V CB 0.952 32.369 31.823 -0.676 0.000 0.994 112 V HN 0.680 nan 8.190 nan 0.000 0.431 113 K N 3.422 123.703 120.400 -0.199 0.000 2.615 113 K HA 0.597 5.018 4.320 0.169 0.000 0.291 113 K C -1.577 174.955 176.600 -0.114 0.000 1.017 113 K CA -0.932 55.301 56.287 -0.090 0.000 0.882 113 K CB 1.483 33.975 32.500 -0.014 0.000 1.522 113 K HN 0.204 nan 8.250 nan 0.000 0.412 114 F N 1.385 121.316 119.950 -0.030 0.000 2.399 114 F HA 0.235 4.867 4.527 0.176 0.000 0.342 114 F C 0.395 176.182 175.800 -0.021 0.000 1.106 114 F CA 0.015 57.996 58.000 -0.031 0.000 1.196 114 F CB 1.150 40.113 39.000 -0.061 0.000 1.163 114 F HN 0.310 nan 8.300 nan 0.000 0.547 115 E N 2.816 123.099 120.200 0.137 0.000 2.149 115 E HA 0.356 4.808 4.350 0.169 0.000 0.255 115 E C 0.700 177.369 176.600 0.115 0.000 0.888 115 E CA 0.032 56.488 56.400 0.093 0.000 0.742 115 E CB 1.100 30.827 29.700 0.045 0.000 1.164 115 E HN 0.826 nan 8.360 nan 0.000 0.422 116 G N 4.720 113.583 108.800 0.105 0.000 2.591 116 G HA2 -0.344 3.717 3.960 0.169 0.000 0.298 116 G HA3 -0.344 3.717 3.960 0.169 0.000 0.298 116 G C 0.421 175.401 174.900 0.134 0.000 1.195 116 G CA 0.362 45.508 45.100 0.076 0.000 0.989 116 G HN 0.541 nan 8.290 nan 0.000 0.551 117 D N 1.481 121.951 120.400 0.116 0.000 2.328 117 D HA 0.225 4.966 4.640 0.169 0.000 0.221 117 D C 0.777 177.239 176.300 0.269 0.000 1.072 117 D CA 1.002 55.098 54.000 0.160 0.000 0.850 117 D CB 0.169 41.004 40.800 0.059 0.000 0.922 117 D HN 0.319 nan 8.370 nan 0.000 0.516 118 T N 1.663 116.343 114.554 0.209 0.000 2.795 118 T HA 0.237 4.688 4.350 0.169 0.000 0.282 118 T C -0.045 174.585 174.700 -0.117 0.000 0.980 118 T CA -0.634 61.506 62.100 0.067 0.000 1.012 118 T CB 2.168 71.055 68.868 0.032 0.000 0.936 118 T HN -0.076 nan 8.240 nan 0.000 0.457 119 L N 5.214 126.268 121.223 -0.282 0.000 2.281 119 L HA 0.554 4.995 4.340 0.169 0.000 0.285 119 L C -0.899 175.868 176.870 -0.171 0.000 1.074 119 L CA -0.253 54.281 54.840 -0.509 0.000 0.817 119 L CB 0.634 42.463 42.059 -0.383 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 5.203 125.021 119.914 -0.160 0.000 2.555 120 V HA 0.420 4.642 4.120 0.169 0.000 0.302 120 V C -0.180 175.890 176.094 -0.040 0.000 1.038 120 V CA -0.869 61.397 62.300 -0.057 0.000 0.887 120 V CB 1.980 33.780 31.823 -0.038 0.000 0.991 120 V HN 0.807 nan 8.190 nan 0.000 0.434 121 N N 3.709 122.419 118.700 0.017 0.000 2.524 121 N HA 0.400 5.241 4.740 0.169 0.000 0.261 121 N C -0.730 174.812 175.510 0.053 0.000 0.998 121 N CA -0.512 52.562 53.050 0.040 0.000 0.915 121 N CB 1.095 39.641 38.487 0.098 0.000 1.187 121 N HN 0.597 nan 8.380 nan 0.000 0.507 122 R N 3.395 123.915 120.500 0.034 0.000 2.295 122 R HA 0.569 5.010 4.340 0.169 0.000 0.324 122 R C -0.479 175.843 176.300 0.037 0.000 0.968 122 R CA -0.542 55.579 56.100 0.035 0.000 0.837 122 R CB 1.147 31.459 30.300 0.020 0.000 1.133 122 R HN 0.518 nan 8.270 nan 0.000 0.450 123 I N 1.243 121.832 120.570 0.033 0.000 2.689 123 I HA 0.304 4.576 4.170 0.169 0.000 0.299 123 I C -0.242 175.866 176.117 -0.015 0.000 1.059 123 I CA -0.710 60.605 61.300 0.025 0.000 1.055 123 I CB 2.499 40.522 38.000 0.038 0.000 1.243 123 I HN 0.377 nan 8.210 nan 0.000 0.425 124 E N 5.422 125.609 120.200 -0.022 0.000 2.176 124 E HA 0.590 5.041 4.350 0.169 0.000 0.267 124 E C -1.392 175.165 176.600 -0.072 0.000 0.893 124 E CA -0.735 55.629 56.400 -0.060 0.000 0.761 124 E CB 3.032 32.709 29.700 -0.039 0.000 1.133 124 E HN 0.393 nan 8.360 nan 0.000 0.409 125 L N 3.094 124.232 121.223 -0.141 0.000 2.362 125 L HA 0.567 5.008 4.340 0.169 0.000 0.275 125 L C -1.346 175.430 176.870 -0.157 0.000 0.998 125 L CA -0.750 53.998 54.840 -0.153 0.000 0.820 125 L CB 1.258 43.175 42.059 -0.237 0.000 1.270 125 L HN 0.247 nan 8.230 nan 0.000 0.415 126 K N 3.173 123.532 120.400 -0.069 0.000 2.426 126 K HA 0.748 5.169 4.320 0.169 0.000 0.254 126 K C -0.830 175.833 176.600 0.105 0.000 0.936 126 K CA -0.323 55.959 56.287 -0.009 0.000 0.801 126 K CB 2.052 34.559 32.500 0.011 0.000 1.139 126 K HN 0.669 nan 8.250 nan 0.000 0.424 127 G N 4.492 113.399 108.800 0.178 0.000 2.461 127 G HA2 0.693 4.755 3.960 0.169 0.000 0.323 127 G HA3 0.693 4.755 3.960 0.169 0.000 0.323 127 G C -0.826 174.338 174.900 0.440 0.000 1.229 127 G CA -0.800 44.595 45.100 0.492 0.000 0.941 127 G HN 0.717 nan 8.290 nan 0.000 0.477 128 I N -1.404 119.406 120.570 0.401 0.000 3.074 128 I HA 0.703 4.975 4.170 0.169 0.000 0.310 128 I C -0.500 175.649 176.117 0.053 0.000 1.153 128 I CA -1.031 60.404 61.300 0.224 0.000 0.993 128 I CB 2.690 40.754 38.000 0.107 0.000 1.237 128 I HN 0.446 nan 8.210 nan 0.000 0.443 129 D N 0.949 121.370 120.400 0.035 0.000 3.068 129 D HA -0.186 4.556 4.640 0.169 0.000 0.218 129 D C -0.573 175.603 176.300 -0.206 0.000 1.145 129 D CA 1.099 55.048 54.000 -0.084 0.000 0.896 129 D CB -1.368 39.361 40.800 -0.118 0.000 1.105 129 D HN 0.448 nan 8.370 nan 0.000 0.423 130 F N 0.867 120.832 119.950 0.024 0.000 2.382 130 F HA 0.254 4.881 4.527 0.167 0.000 0.331 130 F C 1.647 177.440 175.800 -0.012 0.000 1.121 130 F CA -0.038 57.954 58.000 -0.015 0.000 1.183 130 F CB 0.684 39.653 39.000 -0.052 0.000 1.207 130 F HN -0.415 nan 8.300 nan 0.000 0.555 131 K N 2.010 122.489 120.400 0.131 0.000 2.276 131 K HA 0.072 4.494 4.320 0.169 0.000 0.283 131 K C 0.770 177.414 176.600 0.073 0.000 1.044 131 K CA -0.486 55.846 56.287 0.074 0.000 0.944 131 K CB 1.010 33.534 32.500 0.039 0.000 1.012 131 K HN 0.534 nan 8.250 nan 0.000 0.472 132 E N 1.655 121.890 120.200 0.058 0.000 2.110 132 E HA -0.175 4.276 4.350 0.169 0.000 0.193 132 E C 0.278 176.881 176.600 0.006 0.000 0.988 132 E CA 1.440 57.865 56.400 0.042 0.000 0.804 132 E CB 0.158 29.889 29.700 0.051 0.000 0.745 132 E HN 0.535 nan 8.360 nan 0.000 0.458 133 D N -0.007 120.400 120.400 0.012 0.000 2.368 133 D HA 0.113 4.854 4.640 0.169 0.000 0.218 133 D C 0.845 177.144 176.300 -0.003 0.000 1.112 133 D CA 0.072 54.074 54.000 0.002 0.000 0.834 133 D CB 0.342 41.149 40.800 0.011 0.000 0.953 133 D HN 0.010 nan 8.370 nan 0.000 0.505 134 G N 0.480 109.279 108.800 -0.002 0.000 2.516 134 G HA2 -0.023 4.039 3.960 0.169 0.000 0.276 134 G HA3 -0.023 4.039 3.960 0.169 0.000 0.276 134 G C 0.884 175.764 174.900 -0.032 0.000 1.390 134 G CA -0.420 44.681 45.100 0.001 0.000 1.050 134 G HN 0.048 nan 8.290 nan 0.000 0.519 135 N N -0.984 117.701 118.700 -0.024 0.000 2.331 135 N HA -0.068 4.774 4.740 0.169 0.000 0.180 135 N C 1.833 177.256 175.510 -0.144 0.000 1.019 135 N CA 0.264 53.286 53.050 -0.046 0.000 0.881 135 N CB 0.063 38.551 38.487 0.002 0.000 0.972 135 N HN 0.254 nan 8.380 nan 0.000 0.435 136 I N 0.631 121.074 120.570 -0.211 0.000 2.368 136 I HA -0.059 4.212 4.170 0.169 0.000 0.238 136 I C 1.981 177.782 176.117 -0.527 0.000 1.076 136 I CA 0.958 62.010 61.300 -0.413 0.000 1.397 136 I CB -1.275 36.382 38.000 -0.571 0.000 1.141 136 I HN 0.111 nan 8.210 nan 0.000 0.430 137 L N 0.706 121.684 121.223 -0.409 0.000 2.291 137 L HA -0.023 4.419 4.340 0.169 0.000 0.214 137 L C 2.190 178.841 176.870 -0.364 0.000 1.120 137 L CA 1.003 55.574 54.840 -0.448 0.000 0.799 137 L CB -0.723 41.181 42.059 -0.258 0.000 0.925 137 L HN 0.339 nan 8.230 nan 0.000 0.446 138 G N -2.764 105.899 108.800 -0.230 0.000 2.985 138 G HA2 -0.066 3.995 3.960 0.169 0.000 0.209 138 G HA3 -0.066 3.995 3.960 0.169 0.000 0.209 138 G C 0.287 175.171 174.900 -0.027 0.000 1.165 138 G CA -0.253 44.791 45.100 -0.093 0.000 0.776 138 G HN 0.543 nan 8.290 nan 0.000 0.541 139 H N -0.324 118.674 119.070 -0.119 0.000 2.750 139 H HA -0.107 4.548 4.556 0.165 0.000 0.327 139 H C 0.382 175.677 175.328 -0.055 0.000 1.199 139 H CA 1.247 57.233 56.048 -0.103 0.000 1.149 139 H CB -1.336 28.362 29.762 -0.106 0.000 1.543 139 H HN 0.496 nan 8.280 nan 0.000 0.427 140 K N 0.824 121.235 120.400 0.018 0.000 2.514 140 K HA 0.325 4.747 4.320 0.169 0.000 0.207 140 K C 0.538 177.164 176.600 0.043 0.000 1.035 140 K CA -0.057 56.250 56.287 0.033 0.000 1.113 140 K CB 1.225 33.738 32.500 0.021 0.000 0.846 140 K HN 0.136 nan 8.250 nan 0.000 0.491 141 L N 1.748 122.997 121.223 0.043 0.000 2.309 141 L HA 0.277 4.718 4.340 0.169 0.000 0.282 141 L C 0.437 177.375 176.870 0.113 0.000 1.036 141 L CA -0.781 54.098 54.840 0.064 0.000 0.806 141 L CB 1.311 43.368 42.059 -0.003 0.000 1.220 141 L HN 0.110 nan 8.230 nan 0.000 0.429 142 E N 1.187 121.466 120.200 0.133 0.000 2.437 142 E HA -0.097 4.354 4.350 0.169 0.000 0.263 142 E C -1.132 175.604 176.600 0.227 0.000 1.030 142 E CA 0.240 56.738 56.400 0.163 0.000 0.934 142 E CB 0.667 30.453 29.700 0.143 0.000 0.943 142 E HN 0.329 nan 8.360 nan 0.000 0.444 143 Y N 3.639 123.993 120.300 0.089 0.000 2.751 143 Y HA 0.172 4.834 4.550 0.186 0.000 0.333 143 Y C -0.894 175.068 175.900 0.105 0.000 1.122 143 Y CA -0.436 57.721 58.100 0.095 0.000 1.367 143 Y CB -0.257 38.243 38.460 0.067 0.000 1.242 143 Y HN 0.347 nan 8.280 nan 0.000 0.505 144 N N 2.796 121.511 118.700 0.026 0.000 2.328 144 N HA 0.148 4.989 4.740 0.169 0.000 0.299 144 N C -1.493 174.058 175.510 0.069 0.000 1.179 144 N CA -0.796 52.303 53.050 0.080 0.000 0.793 144 N CB 0.749 39.319 38.487 0.138 0.000 1.366 144 N HN 0.440 nan 8.380 nan 0.000 0.493 145 Y N 0.887 121.170 120.300 -0.027 0.000 2.805 145 Y HA 0.147 4.814 4.550 0.195 0.000 0.337 145 Y C -0.088 175.803 175.900 -0.014 0.000 1.252 145 Y CA 0.672 58.755 58.100 -0.027 0.000 1.515 145 Y CB 0.177 38.626 38.460 -0.017 0.000 1.305 145 Y HN 0.330 nan 8.280 nan 0.000 0.600 146 I N 5.161 125.518 120.570 -0.357 0.000 2.436 146 I HA 0.289 4.561 4.170 0.169 0.000 0.289 146 I C -0.683 175.126 176.117 -0.514 0.000 1.010 146 I CA -0.581 60.555 61.300 -0.274 0.000 1.098 146 I CB 1.733 39.680 38.000 -0.088 0.000 1.266 146 I HN 0.497 nan 8.210 nan 0.000 0.434 147 S N 5.945 121.326 115.700 -0.533 0.000 2.736 147 S HA 0.593 5.164 4.470 0.169 0.000 0.285 147 S C -1.162 173.008 174.600 -0.717 0.000 1.163 147 S CA -0.422 57.470 58.200 -0.513 0.000 1.025 147 S CB 0.526 63.521 63.200 -0.342 0.000 1.030 147 S HN 0.655 nan 8.310 nan 0.000 0.486 148 H N 2.213 121.192 119.070 -0.152 0.000 2.981 148 H HA 0.430 5.077 4.556 0.152 0.000 0.327 148 H C -1.125 174.079 175.328 -0.207 0.000 1.342 148 H CA -0.917 55.049 56.048 -0.137 0.000 1.123 148 H CB 1.284 30.982 29.762 -0.106 0.000 1.851 148 H HN 0.506 nan 8.280 nan 0.000 0.531 149 N N 0.604 119.242 118.700 -0.103 0.000 2.430 149 N HA 0.249 5.090 4.740 0.169 0.000 0.292 149 N C -0.550 174.653 175.510 -0.511 0.000 1.051 149 N CA -0.493 52.343 53.050 -0.356 0.000 0.917 149 N CB 2.171 40.251 38.487 -0.678 0.000 1.164 149 N HN 0.156 nan 8.380 nan 0.000 0.484 150 V N 3.442 123.025 119.914 -0.553 0.000 2.348 150 V HA 0.223 4.445 4.120 0.169 0.000 0.270 150 V C -0.671 175.204 176.094 -0.365 0.000 1.037 150 V CA -0.558 61.430 62.300 -0.521 0.000 0.872 150 V CB -0.478 30.982 31.823 -0.606 0.000 1.002 150 V HN 0.462 nan 8.190 nan 0.000 0.464 151 Y N 5.290 125.617 120.300 0.044 0.000 2.383 151 Y HA 0.534 5.187 4.550 0.172 0.000 0.344 151 Y C 0.383 176.278 175.900 -0.008 0.000 0.986 151 Y CA -0.361 57.754 58.100 0.025 0.000 1.175 151 Y CB 0.879 39.350 38.460 0.017 0.000 1.152 151 Y HN 0.454 nan 8.280 nan 0.000 0.511 152 I N 2.674 123.236 120.570 -0.013 0.000 2.412 152 I HA 0.435 4.707 4.170 0.169 0.000 0.296 152 I C 0.113 176.199 176.117 -0.053 0.000 0.987 152 I CA -0.440 60.801 61.300 -0.098 0.000 1.180 152 I CB 2.062 39.864 38.000 -0.331 0.000 1.340 152 I HN 0.520 nan 8.210 nan 0.000 0.455 153 T N 4.021 118.564 114.554 -0.018 0.000 2.896 153 T HA 0.705 5.156 4.350 0.169 0.000 0.297 153 T C -0.636 174.048 174.700 -0.027 0.000 1.108 153 T CA -0.443 61.659 62.100 0.004 0.000 1.004 153 T CB 1.545 70.427 68.868 0.023 0.000 1.159 153 T HN 0.652 nan 8.240 nan 0.000 0.499 154 A N 1.924 124.740 122.820 -0.007 0.000 2.386 154 A HA 0.496 4.917 4.320 0.169 0.000 0.248 154 A C -0.067 177.486 177.584 -0.051 0.000 1.082 154 A CA -0.099 51.916 52.037 -0.037 0.000 0.789 154 A CB 0.114 19.116 19.000 0.004 0.000 1.025 154 A HN 0.744 nan 8.150 nan 0.000 0.490 155 D N 0.908 121.256 120.400 -0.086 0.000 2.412 155 D HA 0.230 4.972 4.640 0.169 0.000 0.276 155 D C 0.807 177.078 176.300 -0.048 0.000 1.196 155 D CA -0.322 53.639 54.000 -0.065 0.000 0.905 155 D CB 0.341 41.087 40.800 -0.090 0.000 1.081 155 D HN 0.524 nan 8.370 nan 0.000 0.502 156 K N 0.744 121.132 120.400 -0.021 0.000 2.103 156 K HA -0.176 4.246 4.320 0.169 0.000 0.207 156 K C 1.636 178.235 176.600 -0.001 0.000 1.048 156 K CA 0.837 57.121 56.287 -0.005 0.000 0.930 156 K CB 0.252 32.754 32.500 0.004 0.000 0.716 156 K HN 0.443 nan 8.250 nan 0.000 0.444 157 Q N 0.491 120.289 119.800 -0.003 0.000 2.226 157 Q HA -0.116 4.325 4.340 0.169 0.000 0.204 157 Q C 1.180 177.184 176.000 0.006 0.000 0.975 157 Q CA 1.113 56.918 55.803 0.003 0.000 0.866 157 Q CB 0.305 29.044 28.738 0.002 0.000 0.915 157 Q HN 0.069 nan 8.270 nan 0.000 0.440 158 K N -0.061 120.337 120.400 -0.004 0.000 2.358 158 K HA 0.113 4.535 4.320 0.169 0.000 0.200 158 K C -0.244 176.363 176.600 0.012 0.000 1.030 158 K CA -0.013 56.275 56.287 0.002 0.000 1.097 158 K CB 0.172 32.662 32.500 -0.016 0.000 0.862 158 K HN 0.268 nan 8.250 nan 0.000 0.534 159 N N 0.423 119.130 118.700 0.012 0.000 2.735 159 N HA -0.208 4.634 4.740 0.169 0.000 0.248 159 N C 0.246 175.785 175.510 0.047 0.000 1.083 159 N CA 0.523 53.600 53.050 0.045 0.000 0.703 159 N CB -0.539 37.995 38.487 0.078 0.000 1.005 159 N HN 0.465 nan 8.380 nan 0.000 0.550 160 G N -0.473 108.263 108.800 -0.108 0.000 2.896 160 G HA2 0.808 4.869 3.960 0.169 0.000 0.247 160 G HA3 0.808 4.869 3.960 0.169 0.000 0.247 160 G C -1.064 173.505 174.900 -0.552 0.000 1.187 160 G CA -0.317 44.499 45.100 -0.474 0.000 0.837 160 G HN 0.286 nan 8.290 nan 0.000 0.559 161 I N -2.781 117.364 120.570 -0.708 0.000 3.074 161 I HA 0.804 5.076 4.170 0.169 0.000 0.310 161 I C -1.226 174.732 176.117 -0.266 0.000 1.153 161 I CA -1.185 59.834 61.300 -0.468 0.000 0.993 161 I CB 2.619 40.261 38.000 -0.598 0.000 1.237 161 I HN 0.292 nan 8.210 nan 0.000 0.443 162 K N 2.023 122.341 120.400 -0.136 0.000 2.340 162 K HA 0.913 5.334 4.320 0.169 0.000 0.244 162 K C -1.143 175.469 176.600 0.020 0.000 0.973 162 K CA -0.988 55.282 56.287 -0.029 0.000 0.828 162 K CB 2.481 34.990 32.500 0.015 0.000 1.226 162 K HN 0.873 nan 8.250 nan 0.000 0.437 163 A N 1.340 124.216 122.820 0.093 0.000 2.566 163 A HA 0.655 5.077 4.320 0.169 0.000 0.292 163 A C -1.676 176.004 177.584 0.161 0.000 1.112 163 A CA -0.909 51.222 52.037 0.156 0.000 0.707 163 A CB 1.304 20.439 19.000 0.226 0.000 1.302 163 A HN 0.930 nan 8.150 nan 0.000 0.409 164 N N -1.089 117.731 118.700 0.200 0.000 2.331 164 N HA 0.843 5.684 4.740 0.169 0.000 0.280 164 N C -0.874 174.788 175.510 0.254 0.000 1.155 164 N CA -0.692 52.353 53.050 -0.008 0.000 0.822 164 N CB 1.739 40.147 38.487 -0.132 0.000 1.619 164 N HN 1.102 nan 8.380 nan 0.000 0.476 165 F N -2.806 117.052 119.950 -0.154 0.000 2.799 165 F HA 0.574 5.167 4.527 0.111 0.000 0.316 165 F C -1.775 173.900 175.800 -0.208 0.000 1.155 165 F CA -1.175 56.759 58.000 -0.111 0.000 0.916 165 F CB 1.543 40.459 39.000 -0.140 0.000 1.294 165 F HN 0.307 nan 8.300 nan 0.000 0.447 166 K N 2.455 122.817 120.400 -0.065 0.000 2.413 166 K HA 0.580 5.001 4.320 0.169 0.000 0.257 166 K C -1.420 174.890 176.600 -0.484 0.000 0.946 166 K CA -0.796 55.349 56.287 -0.236 0.000 0.823 166 K CB 2.218 34.614 32.500 -0.174 0.000 1.109 166 K HN 0.441 nan 8.250 nan 0.000 0.427 167 I N 3.291 123.591 120.570 -0.450 0.000 2.353 167 I HA 0.283 4.554 4.170 0.169 0.000 0.293 167 I C 0.141 175.984 176.117 -0.456 0.000 0.992 167 I CA -0.593 60.342 61.300 -0.608 0.000 1.268 167 I CB 1.249 39.013 38.000 -0.395 0.000 1.387 167 I HN 0.463 nan 8.210 nan 0.000 0.478 168 R N 5.630 125.954 120.500 -0.292 0.000 2.272 168 R HA 0.330 4.772 4.340 0.169 0.000 0.323 168 R C -0.674 175.650 176.300 0.039 0.000 1.002 168 R CA -0.652 55.420 56.100 -0.048 0.000 0.900 168 R CB 0.816 31.160 30.300 0.074 0.000 1.151 168 R HN 0.475 nan 8.270 nan 0.000 0.507 169 H N 2.204 121.363 119.070 0.149 0.000 2.723 169 H HA 0.126 4.756 4.556 0.123 0.000 0.294 169 H C 0.119 175.524 175.328 0.128 0.000 1.079 169 H CA -0.297 55.843 56.048 0.154 0.000 1.411 169 H CB 0.706 30.572 29.762 0.174 0.000 1.439 169 H HN 0.363 nan 8.280 nan 0.000 0.474 170 N N 3.450 122.289 118.700 0.232 0.000 2.458 170 N HA 0.027 4.869 4.740 0.169 0.000 0.258 170 N C 0.446 176.046 175.510 0.150 0.000 1.219 170 N CA 0.223 53.371 53.050 0.163 0.000 0.902 170 N CB 1.300 39.865 38.487 0.131 0.000 1.076 170 N HN 0.450 nan 8.380 nan 0.000 0.455 171 I N 0.477 121.117 120.570 0.118 0.000 2.677 171 I HA 0.018 4.289 4.170 0.169 0.000 0.305 171 I C 2.026 178.190 176.117 0.079 0.000 0.988 171 I CA -0.448 60.908 61.300 0.093 0.000 1.260 171 I CB 1.077 39.125 38.000 0.079 0.000 1.410 171 I HN 0.563 nan 8.210 nan 0.000 0.523 172 T N -1.671 112.924 114.554 0.067 0.000 3.051 172 T HA -0.124 4.328 4.350 0.169 0.000 0.269 172 T C 0.888 175.617 174.700 0.049 0.000 1.127 172 T CA 0.932 63.067 62.100 0.059 0.000 1.107 172 T CB -0.485 68.414 68.868 0.052 0.000 0.898 172 T HN 0.755 nan 8.240 nan 0.000 0.517 173 D N 0.320 120.749 120.400 0.047 0.000 2.340 173 D HA 0.262 5.004 4.640 0.169 0.000 0.217 173 D C 1.600 177.926 176.300 0.043 0.000 1.081 173 D CA 0.351 54.375 54.000 0.040 0.000 0.842 173 D CB -0.554 40.268 40.800 0.036 0.000 0.934 173 D HN 0.518 nan 8.370 nan 0.000 0.511 174 G N -0.472 108.359 108.800 0.051 0.000 2.195 174 G HA2 -0.287 3.775 3.960 0.169 0.000 0.246 174 G HA3 -0.287 3.775 3.960 0.169 0.000 0.246 174 G C 0.479 175.413 174.900 0.056 0.000 0.984 174 G CA 0.384 45.516 45.100 0.052 0.000 0.633 174 G HN 0.609 nan 8.290 nan 0.000 0.525 175 S N -0.952 114.782 115.700 0.057 0.000 2.598 175 S HA 0.744 5.315 4.470 0.169 0.000 0.267 175 S C 0.504 175.151 174.600 0.078 0.000 1.189 175 S CA 0.503 58.739 58.200 0.060 0.000 1.010 175 S CB 1.123 64.355 63.200 0.053 0.000 1.084 175 S HN 1.715 nan 8.310 nan 0.000 0.541 176 V N 0.996 120.959 119.914 0.081 0.000 2.638 176 V HA 0.696 4.917 4.120 0.169 0.000 0.306 176 V C -1.126 175.037 176.094 0.115 0.000 1.052 176 V CA -0.912 61.450 62.300 0.103 0.000 0.885 176 V CB 1.376 33.252 31.823 0.088 0.000 0.999 176 V HN 0.756 nan 8.190 nan 0.000 0.424 177 Q N 3.680 123.579 119.800 0.166 0.000 2.398 177 Q HA 0.572 5.013 4.340 0.169 0.000 0.251 177 Q C -0.942 175.186 176.000 0.215 0.000 0.999 177 Q CA -0.423 55.504 55.803 0.205 0.000 0.874 177 Q CB 1.313 30.204 28.738 0.255 0.000 1.215 177 Q HN 0.992 nan 8.270 nan 0.000 0.470 178 L N 3.299 124.600 121.223 0.131 0.000 2.416 178 L HA 0.632 5.073 4.340 0.169 0.000 0.272 178 L C -0.896 175.996 176.870 0.036 0.000 1.161 178 L CA 0.383 55.252 54.840 0.049 0.000 0.845 178 L CB 0.878 42.946 42.059 0.015 0.000 1.119 178 L HN 0.714 nan 8.230 nan 0.000 0.464 179 A N 4.113 126.881 122.820 -0.086 0.000 2.360 179 A HA 0.400 4.821 4.320 0.169 0.000 0.309 179 A C -0.945 176.528 177.584 -0.185 0.000 1.311 179 A CA -0.631 51.199 52.037 -0.346 0.000 0.805 179 A CB 0.095 18.893 19.000 -0.336 0.000 1.144 179 A HN 0.680 nan 8.150 nan 0.000 0.486 180 D N 1.681 121.981 120.400 -0.167 0.000 2.339 180 D HA 0.358 5.100 4.640 0.169 0.000 0.241 180 D C -0.500 175.707 176.300 -0.156 0.000 1.183 180 D CA 0.392 54.343 54.000 -0.081 0.000 0.859 180 D CB 0.227 41.083 40.800 0.093 0.000 1.067 180 D HN 0.554 nan 8.370 nan 0.000 0.484 181 H N 2.720 121.393 119.070 -0.660 0.000 2.467 181 H HA 0.357 4.992 4.556 0.131 0.000 0.326 181 H C -0.743 174.003 175.328 -0.969 0.000 1.094 181 H CA -0.164 55.406 56.048 -0.797 0.000 1.253 181 H CB 0.591 29.433 29.762 -1.533 0.000 1.439 181 H HN 0.333 nan 8.280 nan 0.000 0.479 182 Y N 1.274 121.504 120.300 -0.116 0.000 2.350 182 Y HA 0.332 4.987 4.550 0.174 0.000 0.338 182 Y C -0.009 175.895 175.900 0.007 0.000 0.961 182 Y CA -0.706 57.385 58.100 -0.015 0.000 1.100 182 Y CB 1.788 40.286 38.460 0.064 0.000 1.179 182 Y HN 0.540 nan 8.280 nan 0.000 0.454 183 Q N 3.706 123.597 119.800 0.151 0.000 2.372 183 Q HA 0.546 4.987 4.340 0.169 0.000 0.273 183 Q C -1.718 174.357 176.000 0.125 0.000 1.078 183 Q CA -0.926 54.972 55.803 0.159 0.000 0.806 183 Q CB 2.452 31.331 28.738 0.235 0.000 1.332 183 Q HN 0.799 nan 8.270 nan 0.000 0.435 184 Q N 2.255 122.117 119.800 0.103 0.000 2.389 184 Q HA 0.584 5.025 4.340 0.169 0.000 0.277 184 Q C -1.438 174.584 176.000 0.036 0.000 1.082 184 Q CA -0.979 54.847 55.803 0.039 0.000 0.810 184 Q CB 2.228 30.986 28.738 0.033 0.000 1.374 184 Q HN 0.583 nan 8.270 nan 0.000 0.422 185 N N 1.370 120.021 118.700 -0.082 0.000 2.249 185 N HA 0.511 5.352 4.740 0.169 0.000 0.296 185 N C -1.394 174.041 175.510 -0.125 0.000 1.051 185 N CA -0.413 52.600 53.050 -0.061 0.000 0.815 185 N CB 2.500 40.862 38.487 -0.209 0.000 1.487 185 N HN 0.833 nan 8.380 nan 0.000 0.475 186 T N -1.784 112.851 114.554 0.135 0.000 2.909 186 T HA 0.504 4.956 4.350 0.169 0.000 0.299 186 T C -3.115 171.805 174.700 0.367 0.000 1.073 186 T CA -1.897 60.311 62.100 0.180 0.000 0.999 186 T CB 2.449 71.389 68.868 0.120 0.000 1.098 186 T HN 0.166 nan 8.240 nan 0.000 0.477 187 P HA 0.316 nan 4.420 nan 0.000 0.271 187 P C 0.541 177.954 177.300 0.189 0.000 1.218 187 P CA -0.490 62.778 63.100 0.281 0.000 0.780 187 P CB 1.145 32.962 31.700 0.196 0.000 0.901 188 I N 0.842 121.507 120.570 0.159 0.000 2.400 188 I HA -0.008 4.263 4.170 0.169 0.000 0.248 188 I C 1.768 177.932 176.117 0.079 0.000 1.109 188 I CA 1.097 62.461 61.300 0.107 0.000 1.425 188 I CB -0.493 37.559 38.000 0.087 0.000 1.094 188 I HN 0.450 nan 8.210 nan 0.000 0.425 189 G N -0.590 108.253 108.800 0.072 0.000 2.543 189 G HA2 0.036 4.097 3.960 0.169 0.000 0.267 189 G HA3 0.036 4.097 3.960 0.169 0.000 0.267 189 G C -0.136 174.794 174.900 0.051 0.000 1.406 189 G CA -0.071 45.060 45.100 0.051 0.000 1.048 189 G HN 0.057 nan 8.290 nan 0.000 0.548 190 D N -1.257 119.164 120.400 0.036 0.000 2.479 190 D HA 0.220 4.962 4.640 0.169 0.000 0.218 190 D C 1.327 177.642 176.300 0.025 0.000 1.177 190 D CA -0.004 54.016 54.000 0.033 0.000 0.830 190 D CB 0.374 41.190 40.800 0.026 0.000 1.014 190 D HN 0.387 nan 8.370 nan 0.000 0.503 191 G N 0.876 109.687 108.800 0.018 0.000 2.516 191 G HA2 0.340 4.402 3.960 0.169 0.000 0.276 191 G HA3 0.340 4.402 3.960 0.169 0.000 0.276 191 G C -2.265 172.639 174.900 0.006 0.000 1.390 191 G CA -0.707 44.396 45.100 0.005 0.000 1.050 191 G HN -0.006 nan 8.290 nan 0.000 0.519 192 P HA 0.177 nan 4.420 nan 0.000 0.266 192 P C -0.498 176.805 177.300 0.005 0.000 1.193 192 P CA -0.182 62.916 63.100 -0.004 0.000 0.770 192 P CB 0.778 32.467 31.700 -0.019 0.000 0.836 193 V N 4.890 124.818 119.914 0.023 0.000 2.370 193 V HA 0.208 4.429 4.120 0.169 0.000 0.279 193 V C 0.253 176.379 176.094 0.053 0.000 1.029 193 V CA -0.383 61.951 62.300 0.056 0.000 0.870 193 V CB 0.937 32.796 31.823 0.060 0.000 0.984 193 V HN 0.323 nan 8.190 nan 0.000 0.451 194 I N 6.438 127.059 120.570 0.084 0.000 2.312 194 I HA 0.370 4.641 4.170 0.169 0.000 0.290 194 I C -0.031 176.164 176.117 0.131 0.000 1.008 194 I CA -0.300 61.045 61.300 0.074 0.000 1.226 194 I CB 1.269 39.283 38.000 0.023 0.000 1.371 194 I HN 0.401 nan 8.210 nan 0.000 0.468 195 L N 8.953 130.229 121.223 0.088 0.000 2.335 195 L HA 0.430 4.871 4.340 0.169 0.000 0.268 195 L C -2.120 174.826 176.870 0.126 0.000 1.037 195 L CA -1.653 53.232 54.840 0.076 0.000 0.895 195 L CB 0.599 42.689 42.059 0.052 0.000 1.266 195 L HN 0.352 nan 8.230 nan 0.000 0.439 196 P HA 0.107 nan 4.420 nan 0.000 0.272 196 P C -0.623 176.802 177.300 0.208 0.000 1.223 196 P CA -0.390 62.890 63.100 0.301 0.000 0.784 196 P CB 0.647 32.551 31.700 0.340 0.000 0.923 197 D N 0.874 121.342 120.400 0.112 0.000 2.361 197 D HA 0.040 4.781 4.640 0.169 0.000 0.239 197 D C 0.295 176.649 176.300 0.089 0.000 1.200 197 D CA 0.273 54.263 54.000 -0.016 0.000 0.915 197 D CB 0.005 40.682 40.800 -0.204 0.000 1.170 197 D HN 0.249 nan 8.370 nan 0.000 0.444 198 N N 1.711 120.463 118.700 0.086 0.000 2.412 198 N HA 0.055 4.896 4.740 0.169 0.000 0.254 198 N C 0.148 175.776 175.510 0.198 0.000 1.232 198 N CA 0.522 53.646 53.050 0.123 0.000 0.880 198 N CB 0.206 38.750 38.487 0.094 0.000 1.076 198 N HN 0.476 nan 8.380 nan 0.000 0.458 199 H N -0.839 118.286 119.070 0.091 0.000 2.883 199 H HA 0.376 5.034 4.556 0.170 0.000 0.277 199 H C -1.362 174.059 175.328 0.155 0.000 1.451 199 H CA -0.861 55.232 56.048 0.075 0.000 1.157 199 H CB 0.599 30.325 29.762 -0.059 0.000 1.851 199 H HN 0.523 nan 8.280 nan 0.000 0.566 200 Y N -0.389 119.852 120.300 -0.099 0.000 2.609 200 Y HA 0.686 5.334 4.550 0.163 0.000 0.342 200 Y C -1.617 174.152 175.900 -0.218 0.000 1.058 200 Y CA -1.513 56.402 58.100 -0.308 0.000 1.055 200 Y CB 1.573 39.711 38.460 -0.536 0.000 1.292 200 Y HN 0.494 nan 8.280 nan 0.000 0.476 201 L N 2.922 124.055 121.223 -0.150 0.000 2.280 201 L HA 0.436 4.877 4.340 0.169 0.000 0.287 201 L C 0.104 176.915 176.870 -0.098 0.000 1.023 201 L CA -0.859 53.874 54.840 -0.178 0.000 0.819 201 L CB 1.695 43.641 42.059 -0.188 0.000 1.212 201 L HN 0.805 nan 8.230 nan 0.000 0.420 202 S N 2.429 118.103 115.700 -0.043 0.000 2.422 202 S HA 0.380 4.951 4.470 0.169 0.000 0.283 202 S C -0.090 174.475 174.600 -0.059 0.000 1.163 202 S CA -0.267 57.940 58.200 0.012 0.000 1.054 202 S CB 0.114 63.359 63.200 0.076 0.000 0.967 202 S HN 0.598 nan 8.310 nan 0.000 0.499 203 T N 5.493 119.983 114.554 -0.105 0.000 2.824 203 T HA 0.510 4.961 4.350 0.169 0.000 0.282 203 T C -1.190 173.426 174.700 -0.140 0.000 0.993 203 T CA -0.715 61.315 62.100 -0.118 0.000 0.967 203 T CB 1.603 70.357 68.868 -0.189 0.000 0.960 203 T HN 0.580 nan 8.240 nan 0.000 0.441 204 Q N 1.348 121.087 119.800 -0.103 0.000 2.304 204 Q HA 0.650 5.092 4.340 0.169 0.000 0.270 204 Q C -1.054 174.822 176.000 -0.206 0.000 1.035 204 Q CA -0.513 55.144 55.803 -0.243 0.000 0.781 204 Q CB 2.196 30.899 28.738 -0.058 0.000 1.261 204 Q HN 0.573 nan 8.270 nan 0.000 0.444 205 S N 1.136 116.609 115.700 -0.379 0.000 2.552 205 S HA 0.840 5.411 4.470 0.169 0.000 0.314 205 S C -1.051 173.440 174.600 -0.181 0.000 1.099 205 S CA -0.780 57.300 58.200 -0.199 0.000 1.070 205 S CB 1.415 64.533 63.200 -0.137 0.000 0.998 205 S HN 0.636 nan 8.310 nan 0.000 0.474 206 A N 3.339 126.180 122.820 0.036 0.000 2.288 206 A HA 0.764 5.186 4.320 0.169 0.000 0.320 206 A C -1.043 176.560 177.584 0.032 0.000 1.217 206 A CA -0.530 51.614 52.037 0.180 0.000 0.840 206 A CB 0.153 19.320 19.000 0.278 0.000 1.179 206 A HN 0.610 nan 8.150 nan 0.000 0.504 207 L N 2.553 123.744 121.223 -0.053 0.000 2.307 207 L HA 0.694 5.136 4.340 0.169 0.000 0.284 207 L C 0.663 177.496 176.870 -0.062 0.000 1.023 207 L CA 0.412 55.120 54.840 -0.221 0.000 0.810 207 L CB 1.599 43.223 42.059 -0.725 0.000 1.231 207 L HN 0.895 nan 8.230 nan 0.000 0.423 208 S N 1.677 117.440 115.700 0.106 0.000 2.794 208 S HA 0.833 5.404 4.470 0.169 0.000 0.299 208 S C -1.093 173.638 174.600 0.218 0.000 1.179 208 S CA -1.069 57.265 58.200 0.224 0.000 0.838 208 S CB 2.257 65.527 63.200 0.116 0.000 1.206 208 S HN 0.290 nan 8.310 nan 0.000 0.523 209 K N 0.870 121.352 120.400 0.137 0.000 2.385 209 K HA 0.496 4.918 4.320 0.169 0.000 0.248 209 K C -1.687 175.049 176.600 0.226 0.000 0.955 209 K CA -0.527 55.840 56.287 0.132 0.000 0.816 209 K CB 1.786 34.288 32.500 0.004 0.000 1.250 209 K HN 0.792 nan 8.250 nan 0.000 0.434 210 D N 3.178 123.818 120.400 0.399 0.000 2.316 210 D HA 0.146 4.887 4.640 0.169 0.000 0.245 210 D C -1.450 174.874 176.300 0.040 0.000 1.171 210 D CA -2.073 51.976 54.000 0.082 0.000 0.856 210 D CB 1.268 41.998 40.800 -0.116 0.000 1.090 210 D HN 0.086 nan 8.370 nan 0.000 0.476 211 P HA -0.077 nan 4.420 nan 0.000 0.222 211 P C 0.083 177.374 177.300 -0.015 0.000 1.147 211 P CA 0.854 63.962 63.100 0.014 0.000 0.790 211 P CB 0.271 31.977 31.700 0.010 0.000 0.780 212 N N -0.721 117.951 118.700 -0.047 0.000 2.270 212 N HA 0.030 4.872 4.740 0.169 0.000 0.198 212 N C 0.192 175.644 175.510 -0.097 0.000 1.117 212 N CA -0.120 52.895 53.050 -0.059 0.000 0.845 212 N CB 0.051 38.506 38.487 -0.054 0.000 0.980 212 N HN 0.081 nan 8.380 nan 0.000 0.486 213 E N 1.071 121.171 120.200 -0.165 0.000 2.134 213 E HA 0.183 4.634 4.350 0.169 0.000 0.278 213 E C 0.184 176.696 176.600 -0.146 0.000 0.959 213 E CA -0.317 55.916 56.400 -0.278 0.000 0.783 213 E CB 0.649 29.904 29.700 -0.742 0.000 1.095 213 E HN -0.172 nan 8.360 nan 0.000 0.399 214 K N 3.199 123.557 120.400 -0.070 0.000 2.354 214 K HA 0.211 4.633 4.320 0.169 0.000 0.194 214 K C 0.204 176.834 176.600 0.049 0.000 1.038 214 K CA 0.089 56.379 56.287 0.005 0.000 1.052 214 K CB 0.230 32.730 32.500 0.000 0.000 0.861 214 K HN 0.419 nan 8.250 nan 0.000 0.535 215 R N 1.524 122.049 120.500 0.043 0.000 2.707 215 R HA 0.046 4.487 4.340 0.169 0.000 0.270 215 R C 0.047 176.496 176.300 0.247 0.000 1.083 215 R CA -0.355 55.814 56.100 0.115 0.000 1.182 215 R CB 0.234 30.592 30.300 0.097 0.000 1.084 215 R HN -0.070 nan 8.270 nan 0.000 0.528 216 D N 1.731 122.289 120.400 0.263 0.000 2.383 216 D HA 0.027 4.769 4.640 0.169 0.000 0.252 216 D C -0.525 176.098 176.300 0.538 0.000 1.166 216 D CA 0.569 54.788 54.000 0.365 0.000 0.879 216 D CB 0.353 41.332 40.800 0.299 0.000 1.164 216 D HN 0.540 nan 8.370 nan 0.000 0.462 217 H N 1.472 120.644 119.070 0.171 0.000 2.948 217 H HA 0.495 5.154 4.556 0.171 0.000 0.315 217 H C -1.679 173.123 175.328 -0.876 0.000 1.360 217 H CA -1.105 54.795 56.048 -0.246 0.000 1.125 217 H CB 0.893 30.592 29.762 -0.105 0.000 1.844 217 H HN 0.420 nan 8.280 nan 0.000 0.529 218 M N 2.243 121.294 119.600 -0.915 0.000 2.322 218 M HA 0.445 5.026 4.480 0.169 0.000 0.286 218 M C -2.072 174.160 176.300 -0.113 0.000 1.111 218 M CA -0.756 54.149 55.300 -0.658 0.000 0.941 218 M CB 2.087 34.152 32.600 -0.892 0.000 1.671 218 M HN 0.391 nan 8.290 nan 0.000 0.470 219 V N 5.532 125.446 119.914 -0.000 0.000 2.427 219 V HA 0.570 4.791 4.120 0.169 0.000 0.286 219 V C -0.725 175.387 176.094 0.031 0.000 1.034 219 V CA -0.646 61.675 62.300 0.035 0.000 0.893 219 V CB 1.624 33.483 31.823 0.060 0.000 0.982 219 V HN 0.841 nan 8.190 nan 0.000 0.452 220 L N 5.591 126.832 121.223 0.029 0.000 2.385 220 L HA 0.715 5.156 4.340 0.169 0.000 0.273 220 L C -1.322 175.530 176.870 -0.031 0.000 0.990 220 L CA -0.777 54.080 54.840 0.027 0.000 0.821 220 L CB 1.819 43.956 42.059 0.131 0.000 1.279 220 L HN 0.625 nan 8.230 nan 0.000 0.412 221 L N 4.672 125.873 121.223 -0.038 0.000 2.325 221 L HA 0.578 5.019 4.340 0.169 0.000 0.281 221 L C -0.875 175.900 176.870 -0.158 0.000 1.004 221 L CA 0.222 54.995 54.840 -0.110 0.000 0.823 221 L CB 1.574 43.623 42.059 -0.017 0.000 1.236 221 L HN 0.732 nan 8.230 nan 0.000 0.415 222 E N 3.880 123.871 120.200 -0.349 0.000 2.293 222 E HA 0.568 5.019 4.350 0.169 0.000 0.270 222 E C -1.877 174.369 176.600 -0.591 0.000 0.879 222 E CA -0.610 55.616 56.400 -0.290 0.000 0.756 222 E CB 1.454 31.062 29.700 -0.153 0.000 1.208 222 E HN 0.500 nan 8.360 nan 0.000 0.428 223 F N 2.120 122.062 119.950 -0.012 0.000 2.540 223 F HA 0.541 5.172 4.527 0.174 0.000 0.317 223 F C -0.770 175.010 175.800 -0.032 0.000 1.104 223 F CA -0.747 57.254 58.000 0.001 0.000 0.913 223 F CB 2.201 41.213 39.000 0.020 0.000 1.170 223 F HN 0.152 nan 8.300 nan 0.000 0.450 224 V N 1.749 121.740 119.914 0.129 0.000 2.612 224 V HA 0.601 4.822 4.120 0.169 0.000 0.301 224 V C -0.846 175.248 176.094 -0.000 0.000 1.059 224 V CA -0.670 61.639 62.300 0.015 0.000 0.886 224 V CB 2.008 33.806 31.823 -0.042 0.000 1.007 224 V HN 0.804 nan 8.190 nan 0.000 0.426 225 T N 3.483 118.001 114.554 -0.060 0.000 2.879 225 T HA 0.725 5.176 4.350 0.169 0.000 0.290 225 T C 0.100 174.646 174.700 -0.258 0.000 0.993 225 T CA -0.287 61.740 62.100 -0.122 0.000 0.975 225 T CB 1.818 70.646 68.868 -0.067 0.000 0.981 225 T HN 0.991 nan 8.240 nan 0.000 0.439 226 A N 2.422 124.982 122.820 -0.434 0.000 2.351 226 A HA 0.889 5.310 4.320 0.169 0.000 0.257 226 A C 0.337 177.629 177.584 -0.486 0.000 1.087 226 A CA -0.233 51.443 52.037 -0.601 0.000 0.798 226 A CB 0.105 18.337 19.000 -1.280 0.000 1.033 226 A HN 1.309 nan 8.150 nan 0.000 0.488 227 A N -0.564 121.899 122.820 -0.595 0.000 2.564 227 A HA 0.768 5.190 4.320 0.169 0.000 0.291 227 A C 0.466 177.686 177.584 -0.606 0.000 1.102 227 A CA 0.028 51.711 52.037 -0.591 0.000 0.660 227 A CB 0.195 18.770 19.000 -0.708 0.000 1.283 227 A HN 2.647 nan 8.150 nan 0.000 0.430 228 G N -1.239 107.412 108.800 -0.249 0.000 2.184 228 G HA2 -0.055 4.006 3.960 0.169 0.000 0.206 228 G HA3 -0.055 4.006 3.960 0.169 0.000 0.206 228 G C -0.178 174.778 174.900 0.093 0.000 0.995 228 G CA 0.224 45.347 45.100 0.039 0.000 0.651 228 G HN 1.116 nan 8.290 nan 0.000 0.511 229 I N 0.839 121.454 120.570 0.074 0.000 2.582 229 I HA 0.474 4.745 4.170 0.169 0.000 0.292 229 I C 1.295 177.565 176.117 0.256 0.000 1.066 229 I CA -0.192 61.176 61.300 0.113 0.000 1.053 229 I CB 2.296 40.312 38.000 0.026 0.000 1.241 229 I HN 0.159 nan 8.210 nan 0.000 0.421 230 T N -0.467 114.216 114.554 0.215 0.000 2.978 230 T HA 0.221 4.672 4.350 0.169 0.000 0.248 230 T C 0.797 175.640 174.700 0.238 0.000 1.018 230 T CA 0.414 62.614 62.100 0.167 0.000 1.026 230 T CB 0.036 68.945 68.868 0.068 0.000 1.032 230 T HN 0.825 nan 8.240 nan 0.000 0.485 231 H N 1.867 121.021 119.070 0.139 0.000 1.452 231 H HA -0.188 4.469 4.556 0.168 0.000 0.090 231 H C 0.910 176.265 175.328 0.045 0.000 0.624 231 H CA 1.673 57.790 56.048 0.115 0.000 1.901 231 H CB -1.300 28.558 29.762 0.159 0.000 2.257 231 H HN 0.552 nan 8.280 nan 0.000 0.961 232 G N -0.379 108.590 108.800 0.282 0.000 4.433 232 G HA2 0.323 4.384 3.960 0.169 0.000 0.304 232 G HA3 0.323 4.384 3.960 0.169 0.000 0.304 232 G C 0.723 175.635 174.900 0.019 0.000 1.254 232 G CA 0.277 45.439 45.100 0.103 0.000 0.999 232 G HN 0.288 nan 8.290 nan 0.000 0.576 233 M N 0.247 119.822 119.600 -0.041 0.000 2.254 233 M HA 0.013 4.594 4.480 0.169 0.000 0.265 233 M C 1.586 177.847 176.300 -0.065 0.000 1.066 233 M CA 0.901 56.123 55.300 -0.129 0.000 1.123 233 M CB -0.370 32.038 32.600 -0.319 0.000 1.388 233 M HN 0.117 nan 8.290 nan 0.000 0.425 234 D N 0.519 120.914 120.400 -0.008 0.000 2.178 234 D HA -0.135 4.607 4.640 0.169 0.000 0.201 234 D C 1.848 178.157 176.300 0.015 0.000 0.980 234 D CA 0.872 54.905 54.000 0.056 0.000 0.842 234 D CB -0.113 40.716 40.800 0.048 0.000 0.948 234 D HN 0.320 nan 8.370 nan 0.000 0.472 235 E N 0.203 120.380 120.200 -0.038 0.000 2.338 235 E HA -0.061 4.390 4.350 0.169 0.000 0.197 235 E C 2.244 178.758 176.600 -0.144 0.000 1.007 235 E CA 0.091 56.456 56.400 -0.058 0.000 0.849 235 E CB -0.049 29.625 29.700 -0.043 0.000 0.774 235 E HN 0.416 nan 8.360 nan 0.000 0.506 236 L N -0.371 120.669 121.223 -0.304 0.000 2.275 236 L HA -0.099 4.342 4.340 0.169 0.000 0.215 236 L C 0.744 177.218 176.870 -0.660 0.000 1.119 236 L CA 0.910 55.401 54.840 -0.581 0.000 0.790 236 L CB -0.196 41.292 42.059 -0.951 0.000 0.919 236 L HN 0.079 nan 8.230 nan 0.000 0.443 237 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 237 Y HA 0.000 4.651 4.550 0.169 0.000 0.201 237 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 237 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 237 Y HN 0.000 nan 8.280 nan 0.000 0.758