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 3izr_1_T DATA FIRST_RESID 1 DATA SEQUENCE MVSLKLQKRL ASSVLKCGKG KVWLDPNEVN EISMANSRQN IRKLVKDGFI DATA SEQUENCE IRKPQKIHSR SRARRAHEAK QKGRHSGYGK RRGTREARLP TKILWMRRMR DATA SEQUENCE VLRRLLRKYR EAKKIDKHMY HDMYLKVKGN MFKNKRVLME SIHKSKAEKA DATA SEQUENCE REKTLSDQFE AKRAKSKASR ERKIARREER LAPGPERSC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 V N -0.979 118.922 119.914 -0.021 0.000 2.686 2 V HA 0.909 5.029 4.120 -0.000 0.000 0.306 2 V C -0.725 175.356 176.094 -0.020 0.000 1.065 2 V CA -0.570 61.716 62.300 -0.023 0.000 0.894 2 V CB 1.507 33.311 31.823 -0.031 0.000 1.004 2 V HN 1.034 nan 8.190 nan 0.000 0.424 3 S N 3.843 119.533 115.700 -0.016 0.000 2.461 3 S HA 0.612 5.081 4.470 -0.000 0.000 0.322 3 S C 0.399 174.992 174.600 -0.012 0.000 1.063 3 S CA -0.630 57.562 58.200 -0.013 0.000 1.120 3 S CB 0.622 63.817 63.200 -0.009 0.000 0.968 3 S HN 0.761 nan 8.310 nan 0.000 0.467 4 L N 4.830 126.044 121.223 -0.014 0.000 2.640 4 L HA 0.243 4.582 4.340 -0.000 0.000 0.230 4 L C 2.041 178.909 176.870 -0.004 0.000 1.123 4 L CA 0.053 54.886 54.840 -0.013 0.000 0.900 4 L CB -0.073 41.972 42.059 -0.023 0.000 1.146 4 L HN 0.598 nan 8.230 nan 0.000 0.484 5 K N 0.933 121.331 120.400 -0.003 0.000 2.057 5 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 5 K C 2.069 178.672 176.600 0.006 0.000 1.049 5 K CA 1.456 57.744 56.287 0.001 0.000 0.931 5 K CB -0.129 32.371 32.500 0.000 0.000 0.714 5 K HN 0.269 nan 8.250 nan 0.000 0.440 6 L N -0.390 120.836 121.223 0.005 0.000 2.156 6 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 6 L C 1.975 178.852 176.870 0.011 0.000 1.095 6 L CA 1.319 56.163 54.840 0.007 0.000 0.770 6 L CB -0.562 41.500 42.059 0.005 0.000 0.914 6 L HN -0.090 nan 8.230 nan 0.000 0.439 7 Q N 0.480 120.288 119.800 0.012 0.000 2.119 7 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 7 Q C 2.203 178.218 176.000 0.025 0.000 0.972 7 Q CA 1.361 57.175 55.803 0.019 0.000 0.847 7 Q CB -0.258 28.492 28.738 0.019 0.000 0.903 7 Q HN 0.419 nan 8.270 nan 0.000 0.433 8 K N 0.424 120.838 120.400 0.022 0.000 2.103 8 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 8 K C 2.037 178.652 176.600 0.026 0.000 1.048 8 K CA 1.232 57.535 56.287 0.028 0.000 0.930 8 K CB -0.211 32.303 32.500 0.024 0.000 0.716 8 K HN 0.186 nan 8.250 nan 0.000 0.444 9 R N 0.948 121.460 120.500 0.020 0.000 2.083 9 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 9 R C 2.454 178.766 176.300 0.020 0.000 1.137 9 R CA 1.159 57.270 56.100 0.018 0.000 0.951 9 R CB -0.261 30.047 30.300 0.014 0.000 0.851 9 R HN 0.094 nan 8.270 nan 0.000 0.434 10 L N 0.075 121.310 121.223 0.021 0.000 2.056 10 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 10 L C 2.663 179.549 176.870 0.027 0.000 1.078 10 L CA 1.223 56.077 54.840 0.022 0.000 0.749 10 L CB -0.429 41.644 42.059 0.023 0.000 0.901 10 L HN 0.359 nan 8.230 nan 0.000 0.433 11 A N -1.005 121.836 122.820 0.035 0.000 1.902 11 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 11 A C 2.490 180.098 177.584 0.040 0.000 1.181 11 A CA 2.099 54.162 52.037 0.044 0.000 0.623 11 A CB -0.620 18.416 19.000 0.060 0.000 0.818 11 A HN 0.358 nan 8.150 nan 0.000 0.443 12 S N -0.641 115.080 115.700 0.035 0.000 2.356 12 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 12 S C 1.881 176.494 174.600 0.022 0.000 1.032 12 S CA 1.428 59.645 58.200 0.029 0.000 1.005 12 S CB -0.227 62.988 63.200 0.026 0.000 0.867 12 S HN 0.520 nan 8.310 nan 0.000 0.449 13 S N 0.251 115.963 115.700 0.020 0.000 2.685 13 S HA 0.296 4.766 4.470 -0.000 0.000 0.240 13 S C 0.557 175.166 174.600 0.015 0.000 0.967 13 S CA -0.123 58.086 58.200 0.016 0.000 1.009 13 S CB 0.098 63.306 63.200 0.014 0.000 0.776 13 S HN 0.262 nan 8.310 nan 0.000 0.467 14 V N 0.151 120.076 119.914 0.018 0.000 3.356 14 V HA 0.411 4.530 4.120 -0.000 0.000 0.274 14 V C 0.539 176.642 176.094 0.015 0.000 1.631 14 V CA 0.129 62.438 62.300 0.016 0.000 1.025 14 V CB 0.327 32.162 31.823 0.020 0.000 0.840 14 V HN 0.495 nan 8.190 nan 0.000 0.419 15 L N 0.262 121.495 121.223 0.017 0.000 2.640 15 L HA 0.429 4.769 4.340 -0.000 0.000 0.230 15 L C 0.930 177.805 176.870 0.009 0.000 1.123 15 L CA 0.180 55.028 54.840 0.013 0.000 0.900 15 L CB 0.030 42.100 42.059 0.018 0.000 1.146 15 L HN 0.170 nan 8.230 nan 0.000 0.484 16 K N 0.005 120.412 120.400 0.011 0.000 3.150 16 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 16 K C -0.897 175.708 176.600 0.008 0.000 1.028 16 K CA 0.176 56.468 56.287 0.008 0.000 0.753 16 K CB -1.685 30.818 32.500 0.005 0.000 1.288 16 K HN 0.353 nan 8.250 nan 0.000 0.473 17 C N -1.521 117.786 119.300 0.012 0.000 3.307 17 C HA 0.481 4.941 4.460 -0.000 0.000 0.333 17 C C 1.099 176.100 174.990 0.017 0.000 1.291 17 C CA -0.542 58.483 59.018 0.012 0.000 1.273 17 C CB 1.368 29.114 27.740 0.011 0.000 1.580 17 C HN 0.663 nan 8.230 nan 0.000 0.481 18 G N 0.882 109.692 108.800 0.018 0.000 2.750 18 G HA2 0.276 4.236 3.960 -0.000 0.000 0.250 18 G HA3 0.276 4.236 3.960 -0.000 0.000 0.250 18 G C 0.639 175.557 174.900 0.030 0.000 1.230 18 G CA 0.159 45.272 45.100 0.021 0.000 0.883 18 G HN 1.026 nan 8.290 nan 0.000 0.573 19 K N -0.916 119.502 120.400 0.031 0.000 2.374 19 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 19 K C 1.297 177.925 176.600 0.047 0.000 1.023 19 K CA 0.552 56.862 56.287 0.038 0.000 1.103 19 K CB 0.479 32.997 32.500 0.030 0.000 0.848 19 K HN 0.439 nan 8.250 nan 0.000 0.528 20 G N 0.637 109.463 108.800 0.044 0.000 3.519 20 G HA2 0.092 4.052 3.960 -0.000 0.000 0.269 20 G HA3 0.092 4.052 3.960 -0.000 0.000 0.269 20 G C 0.886 175.820 174.900 0.056 0.000 1.028 20 G CA -0.353 44.777 45.100 0.050 0.000 0.809 20 G HN 0.008 nan 8.290 nan 0.000 0.521 21 K N 0.269 120.701 120.400 0.053 0.000 2.387 21 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 21 K C 0.980 177.621 176.600 0.069 0.000 1.127 21 K CA 0.238 56.552 56.287 0.046 0.000 0.950 21 K CB 0.966 33.480 32.500 0.024 0.000 1.017 21 K HN 0.276 nan 8.250 nan 0.000 0.519 22 V N -0.581 119.384 119.914 0.084 0.000 2.488 22 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 22 V C -0.863 175.352 176.094 0.201 0.000 1.046 22 V CA -0.774 61.597 62.300 0.118 0.000 0.986 22 V CB 0.479 32.356 31.823 0.091 0.000 0.989 22 V HN 0.284 nan 8.190 nan 0.000 0.475 23 W N 6.253 127.565 121.300 0.020 0.000 2.702 23 W HA 0.773 5.433 4.660 -0.001 0.000 0.331 23 W C -1.862 174.679 176.519 0.038 0.000 1.049 23 W CA -1.108 56.252 57.345 0.026 0.000 1.230 23 W CB 1.874 31.349 29.460 0.025 0.000 1.408 23 W HN 0.606 nan 8.180 nan 0.000 0.492 24 L N 5.264 126.598 121.223 0.186 0.000 2.385 24 L HA 0.303 4.642 4.340 -0.000 0.000 0.273 24 L C -0.125 176.417 176.870 -0.546 0.000 0.990 24 L CA -0.637 54.199 54.840 -0.007 0.000 0.821 24 L CB 1.543 43.593 42.059 -0.015 0.000 1.279 24 L HN 0.428 nan 8.230 nan 0.000 0.412 25 D N 3.817 123.945 120.400 -0.453 0.000 2.400 25 D HA 0.149 4.789 4.640 -0.000 0.000 0.238 25 D C -1.702 174.356 176.300 -0.403 0.000 1.157 25 D CA -0.674 52.949 54.000 -0.628 0.000 0.889 25 D CB 1.044 41.801 40.800 -0.073 0.000 1.199 25 D HN 0.372 nan 8.370 nan 0.000 0.436 26 P HA 0.150 nan 4.420 nan 0.000 0.263 26 P C -0.273 176.932 177.300 -0.159 0.000 1.448 26 P CA 0.082 63.047 63.100 -0.226 0.000 0.983 26 P CB 0.374 31.955 31.700 -0.199 0.000 1.481 27 N N 0.406 119.011 118.700 -0.159 0.000 2.436 27 N HA -0.024 4.716 4.740 -0.000 0.000 0.178 27 N C 1.364 176.760 175.510 -0.191 0.000 1.026 27 N CA 0.345 53.311 53.050 -0.141 0.000 0.880 27 N CB 0.147 38.569 38.487 -0.110 0.000 1.061 27 N HN 0.233 nan 8.380 nan 0.000 0.434 28 E N 1.832 121.877 120.200 -0.260 0.000 2.494 28 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 28 E C 1.409 177.900 176.600 -0.183 0.000 1.074 28 E CA -0.146 56.066 56.400 -0.313 0.000 0.867 28 E CB 0.204 29.618 29.700 -0.476 0.000 0.924 28 E HN 0.036 nan 8.360 nan 0.000 0.502 29 V N 1.630 121.459 119.914 -0.142 0.000 2.317 29 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 29 V C 1.997 178.043 176.094 -0.080 0.000 1.065 29 V CA 1.923 64.160 62.300 -0.105 0.000 1.049 29 V CB -0.599 31.167 31.823 -0.095 0.000 0.651 29 V HN 0.436 nan 8.190 nan 0.000 0.450 30 N N 0.112 118.765 118.700 -0.078 0.000 2.106 30 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 30 N C 1.808 177.286 175.510 -0.054 0.000 1.029 30 N CA 1.524 54.538 53.050 -0.059 0.000 0.848 30 N CB -0.190 38.263 38.487 -0.056 0.000 1.007 30 N HN 0.581 nan 8.380 nan 0.000 0.423 31 E N 1.483 121.642 120.200 -0.069 0.000 2.106 31 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 31 E C 2.220 178.801 176.600 -0.032 0.000 0.984 31 E CA 0.436 56.803 56.400 -0.054 0.000 0.806 31 E CB -0.557 29.096 29.700 -0.078 0.000 0.750 31 E HN 0.439 nan 8.360 nan 0.000 0.458 32 I N 1.320 121.867 120.570 -0.038 0.000 2.226 32 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 32 I C 2.658 178.768 176.117 -0.011 0.000 1.100 32 I CA 1.234 62.526 61.300 -0.013 0.000 1.374 32 I CB -0.285 37.700 38.000 -0.024 0.000 1.057 32 I HN 0.049 nan 8.210 nan 0.000 0.413 33 S N 0.357 116.043 115.700 -0.023 0.000 2.382 33 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 33 S C 2.094 176.687 174.600 -0.012 0.000 1.027 33 S CA 1.387 59.575 58.200 -0.019 0.000 0.991 33 S CB -0.187 62.998 63.200 -0.026 0.000 0.823 33 S HN 0.331 nan 8.310 nan 0.000 0.469 34 M N 0.932 120.525 119.600 -0.012 0.000 2.200 34 M HA 0.139 4.618 4.480 -0.000 0.000 0.265 34 M C 0.794 177.095 176.300 0.002 0.000 1.066 34 M CA 0.732 56.028 55.300 -0.007 0.000 1.127 34 M CB -0.369 32.225 32.600 -0.009 0.000 1.379 34 M HN 0.360 nan 8.290 nan 0.000 0.420 35 A N 1.367 124.191 122.820 0.007 0.000 2.537 35 A HA -0.057 4.263 4.320 -0.000 0.000 0.260 35 A C 0.570 178.160 177.584 0.010 0.000 1.082 35 A CA 0.404 52.449 52.037 0.013 0.000 0.765 35 A CB -0.413 18.601 19.000 0.023 0.000 1.019 35 A HN 0.696 nan 8.150 nan 0.000 0.507 36 N N 0.824 119.530 118.700 0.010 0.000 2.166 36 N HA 0.055 4.795 4.740 -0.000 0.000 0.213 36 N C -0.102 175.414 175.510 0.010 0.000 1.222 36 N CA 0.545 53.599 53.050 0.008 0.000 0.900 36 N CB 0.400 38.890 38.487 0.005 0.000 1.055 36 N HN 0.607 nan 8.380 nan 0.000 0.515 37 S N -0.155 115.552 115.700 0.013 0.000 2.541 37 S HA 0.341 4.810 4.470 -0.000 0.000 0.280 37 S C 0.711 175.321 174.600 0.017 0.000 1.112 37 S CA -0.663 57.545 58.200 0.013 0.000 0.925 37 S CB 2.227 65.435 63.200 0.012 0.000 1.067 37 S HN 0.227 nan 8.310 nan 0.000 0.479 38 R N 1.315 121.825 120.500 0.016 0.000 2.120 38 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 38 R C 1.867 178.179 176.300 0.021 0.000 1.123 38 R CA 1.849 57.960 56.100 0.019 0.000 0.975 38 R CB -0.267 30.043 30.300 0.016 0.000 0.866 38 R HN 0.710 nan 8.270 nan 0.000 0.446 39 Q N 0.516 120.326 119.800 0.018 0.000 2.170 39 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 39 Q C 1.433 177.447 176.000 0.023 0.000 0.976 39 Q CA 1.646 57.460 55.803 0.018 0.000 0.858 39 Q CB -0.044 28.703 28.738 0.015 0.000 0.907 39 Q HN 0.365 nan 8.270 nan 0.000 0.433 40 N N -0.237 118.477 118.700 0.024 0.000 2.142 40 N HA -0.098 4.641 4.740 -0.000 0.000 0.186 40 N C 1.542 177.076 175.510 0.040 0.000 1.023 40 N CA 1.233 54.302 53.050 0.031 0.000 0.852 40 N CB -0.146 38.357 38.487 0.026 0.000 0.998 40 N HN 0.285 nan 8.380 nan 0.000 0.424 41 I N 1.358 121.950 120.570 0.037 0.000 2.286 41 I HA -0.177 3.992 4.170 -0.000 0.000 0.248 41 I C 2.397 178.542 176.117 0.048 0.000 1.115 41 I CA 0.808 62.136 61.300 0.046 0.000 1.392 41 I CB -0.917 37.106 38.000 0.040 0.000 1.065 41 I HN 0.153 nan 8.210 nan 0.000 0.418 42 R N 1.271 121.793 120.500 0.037 0.000 2.105 42 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 42 R C 2.282 178.601 176.300 0.033 0.000 1.135 42 R CA 1.827 57.946 56.100 0.030 0.000 0.967 42 R CB -0.050 30.263 30.300 0.022 0.000 0.861 42 R HN 0.169 nan 8.270 nan 0.000 0.442 43 K N 0.514 120.938 120.400 0.040 0.000 2.057 43 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 43 K C 1.914 178.557 176.600 0.071 0.000 1.050 43 K CA 1.309 57.625 56.287 0.048 0.000 0.935 43 K CB -0.164 32.367 32.500 0.052 0.000 0.715 43 K HN 0.172 nan 8.250 nan 0.000 0.439 44 L N -0.094 121.188 121.223 0.099 0.000 2.109 44 L HA -0.101 4.238 4.340 -0.000 0.000 0.207 44 L C 2.218 179.159 176.870 0.118 0.000 1.086 44 L CA 0.592 55.530 54.840 0.162 0.000 0.760 44 L CB -0.336 41.817 42.059 0.158 0.000 0.910 44 L HN 0.010 nan 8.230 nan 0.000 0.437 45 V N 0.217 120.175 119.914 0.074 0.000 2.343 45 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 45 V C 2.591 178.684 176.094 -0.000 0.000 1.051 45 V CA 1.776 64.101 62.300 0.041 0.000 1.036 45 V CB -0.483 31.361 31.823 0.035 0.000 0.654 45 V HN 0.369 nan 8.190 nan 0.000 0.451 46 K N 0.959 121.361 120.400 0.002 0.000 2.057 46 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 46 K C 1.486 178.055 176.600 -0.051 0.000 1.050 46 K CA 1.848 58.124 56.287 -0.018 0.000 0.935 46 K CB -0.650 31.849 32.500 -0.002 0.000 0.715 46 K HN 0.442 nan 8.250 nan 0.000 0.439 47 D N -0.974 119.393 120.400 -0.055 0.000 2.355 47 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 47 D C 0.796 176.860 176.300 -0.394 0.000 1.004 47 D CA 1.013 54.933 54.000 -0.134 0.000 0.880 47 D CB 0.263 41.067 40.800 0.007 0.000 0.911 47 D HN 0.441 nan 8.370 nan 0.000 0.528 48 G N 0.144 108.788 108.800 -0.259 0.000 2.141 48 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 48 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 48 G C 0.832 175.574 174.900 -0.263 0.000 0.982 48 G CA 0.139 45.090 45.100 -0.249 0.000 0.662 48 G HN 0.372 nan 8.290 nan 0.000 0.527 49 F N 0.263 120.286 119.950 0.121 0.000 2.206 49 F HA 0.318 4.845 4.527 -0.001 0.000 0.298 49 F C 1.775 177.750 175.800 0.292 0.000 1.090 49 F CA 0.655 58.775 58.000 0.201 0.000 1.323 49 F CB 0.115 39.186 39.000 0.118 0.000 1.028 49 F HN 0.156 nan 8.300 nan 0.000 0.492 50 I N 1.442 122.215 120.570 0.337 0.000 2.336 50 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 50 I C -0.542 175.680 176.117 0.175 0.000 0.991 50 I CA -0.318 61.157 61.300 0.292 0.000 1.227 50 I CB 1.638 39.755 38.000 0.196 0.000 1.366 50 I HN -0.026 nan 8.210 nan 0.000 0.466 51 I N 5.684 126.357 120.570 0.171 0.000 2.827 51 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 51 I C -0.642 175.463 176.117 -0.020 0.000 1.235 51 I CA -0.800 60.498 61.300 -0.003 0.000 1.021 51 I CB 2.817 40.718 38.000 -0.166 0.000 1.259 51 I HN 0.557 nan 8.210 nan 0.000 0.427 52 R N 6.363 126.829 120.500 -0.058 0.000 2.198 52 R HA 0.287 4.627 4.340 -0.000 0.000 0.339 52 R C -0.456 175.783 176.300 -0.101 0.000 1.020 52 R CA -0.553 55.522 56.100 -0.041 0.000 0.864 52 R CB 0.963 31.246 30.300 -0.028 0.000 1.105 52 R HN 0.539 nan 8.270 nan 0.000 0.463 53 K N 6.604 126.946 120.400 -0.098 0.000 2.448 53 K HA 0.078 4.398 4.320 -0.000 0.000 0.278 53 K C -1.612 174.937 176.600 -0.084 0.000 1.009 53 K CA -1.180 55.028 56.287 -0.131 0.000 0.995 53 K CB 0.858 33.313 32.500 -0.074 0.000 0.917 53 K HN 0.371 nan 8.250 nan 0.000 0.481 54 P HA -0.185 nan 4.420 nan 0.000 0.196 54 P C -1.070 176.212 177.300 -0.030 0.000 1.105 54 P CA 0.902 63.970 63.100 -0.053 0.000 0.866 54 P CB -0.051 31.615 31.700 -0.055 0.000 0.706 55 Q N -1.727 118.062 119.800 -0.019 0.000 3.672 55 Q HA -0.004 4.335 4.340 -0.000 0.000 0.112 55 Q C 0.019 176.023 176.000 0.008 0.000 0.946 55 Q CA -0.087 55.714 55.803 -0.003 0.000 1.311 55 Q CB -0.849 27.892 28.738 0.004 0.000 1.066 55 Q HN 0.214 nan 8.270 nan 0.000 0.592 56 K N 2.656 123.065 120.400 0.014 0.000 2.591 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.098 56 K C 0.316 176.936 176.600 0.034 0.000 0.701 56 K CA 1.892 58.192 56.287 0.023 0.000 0.831 56 K CB -0.731 31.785 32.500 0.026 0.000 0.272 56 K HN 0.772 nan 8.250 nan 0.000 1.065 57 I N -1.934 118.673 120.570 0.061 0.000 3.399 57 I HA 0.195 4.364 4.170 -0.000 0.000 0.322 57 I C 0.475 176.691 176.117 0.166 0.000 1.299 57 I CA -0.536 60.828 61.300 0.106 0.000 0.970 57 I CB 1.173 39.237 38.000 0.107 0.000 1.267 57 I HN 0.947 nan 8.210 nan 0.000 0.450 58 H N 0.383 119.449 119.070 -0.007 0.000 2.681 58 H HA 0.557 5.113 4.556 -0.000 0.000 0.206 58 H C 0.080 175.404 175.328 -0.006 0.000 1.531 58 H CA 0.262 56.305 56.048 -0.008 0.000 1.575 58 H CB 0.593 30.349 29.762 -0.009 0.000 1.559 58 H HN 0.324 nan 8.280 nan 0.000 0.804 59 S N -1.564 113.715 115.700 -0.701 0.000 4.608 59 S HA 0.012 4.482 4.470 -0.000 0.000 0.044 59 S C 0.948 175.349 174.600 -0.332 0.000 0.861 59 S CA -0.448 57.243 58.200 -0.848 0.000 0.880 59 S CB -0.550 62.379 63.200 -0.451 0.000 0.479 59 S HN 0.608 nan 8.310 nan 0.000 0.793 60 R N 1.363 121.774 120.500 -0.148 0.000 2.133 60 R HA -0.116 4.224 4.340 -0.000 0.000 0.245 60 R C 2.484 178.817 176.300 0.055 0.000 1.137 60 R CA 2.197 58.322 56.100 0.042 0.000 0.947 60 R CB -1.380 29.022 30.300 0.169 0.000 0.865 60 R HN 0.612 nan 8.270 nan 0.000 0.437 61 S N 0.161 115.973 115.700 0.186 0.000 2.370 61 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 61 S C 2.082 176.725 174.600 0.072 0.000 1.033 61 S CA 1.632 59.964 58.200 0.220 0.000 1.011 61 S CB -0.049 63.357 63.200 0.343 0.000 0.852 61 S HN 0.345 nan 8.310 nan 0.000 0.457 62 R N 0.079 120.578 120.500 -0.002 0.000 2.073 62 R HA 0.068 4.408 4.340 -0.000 0.000 0.229 62 R C 2.508 178.816 176.300 0.014 0.000 1.120 62 R CA 1.217 57.316 56.100 -0.002 0.000 0.967 62 R CB -0.585 29.693 30.300 -0.038 0.000 0.862 62 R HN 0.487 nan 8.270 nan 0.000 0.436 63 A N 1.658 124.479 122.820 0.001 0.000 1.898 63 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 63 A C 2.095 179.729 177.584 0.083 0.000 1.181 63 A CA 1.511 53.568 52.037 0.032 0.000 0.620 63 A CB -0.536 18.459 19.000 -0.010 0.000 0.819 63 A HN 0.510 nan 8.150 nan 0.000 0.442 64 R N -1.031 119.508 120.500 0.064 0.000 2.096 64 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 64 R C 1.839 178.212 176.300 0.121 0.000 1.127 64 R CA 1.496 57.651 56.100 0.092 0.000 0.968 64 R CB -0.409 29.927 30.300 0.059 0.000 0.861 64 R HN 0.246 nan 8.270 nan 0.000 0.440 65 R N 0.901 121.453 120.500 0.087 0.000 2.120 65 R HA 0.020 4.360 4.340 -0.000 0.000 0.234 65 R C 2.324 178.669 176.300 0.075 0.000 1.123 65 R CA 1.390 57.533 56.100 0.072 0.000 0.975 65 R CB -0.925 29.407 30.300 0.054 0.000 0.866 65 R HN 0.466 nan 8.270 nan 0.000 0.446 66 A N 0.880 123.750 122.820 0.083 0.000 1.933 66 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 66 A C 2.011 179.627 177.584 0.054 0.000 1.175 66 A CA 1.294 53.375 52.037 0.073 0.000 0.628 66 A CB -0.716 18.322 19.000 0.063 0.000 0.814 66 A HN 0.356 nan 8.150 nan 0.000 0.444 67 H N -1.189 117.894 119.070 0.022 0.000 2.389 67 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 67 H C 2.099 177.446 175.328 0.031 0.000 1.081 67 H CA 1.619 57.682 56.048 0.024 0.000 1.345 67 H CB 0.095 29.866 29.762 0.016 0.000 1.393 67 H HN 0.733 nan 8.280 nan 0.000 0.520 68 E N 0.710 120.949 120.200 0.065 0.000 2.268 68 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 68 E C 1.764 178.371 176.600 0.013 0.000 0.995 68 E CA 0.525 56.945 56.400 0.034 0.000 0.836 68 E CB 0.108 29.835 29.700 0.045 0.000 0.763 68 E HN 0.367 nan 8.360 nan 0.000 0.491 69 A N 0.411 123.247 122.820 0.027 0.000 2.251 69 A HA 0.046 4.366 4.320 -0.000 0.000 0.209 69 A C 1.324 178.958 177.584 0.083 0.000 1.187 69 A CA 0.147 52.218 52.037 0.056 0.000 0.823 69 A CB 0.107 19.174 19.000 0.111 0.000 0.846 69 A HN 0.061 nan 8.150 nan 0.000 0.486 70 K N -1.037 119.355 120.400 -0.013 0.000 2.413 70 K HA 0.153 4.472 4.320 -0.000 0.000 0.204 70 K C 1.423 177.987 176.600 -0.061 0.000 1.041 70 K CA -0.024 56.240 56.287 -0.039 0.000 1.082 70 K CB 0.451 32.839 32.500 -0.186 0.000 0.871 70 K HN 0.493 nan 8.250 nan 0.000 0.535 71 Q N 1.575 121.347 119.800 -0.046 0.000 2.331 71 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 71 Q C 0.119 176.102 176.000 -0.028 0.000 0.944 71 Q CA 0.921 56.703 55.803 -0.034 0.000 0.892 71 Q CB 0.430 29.161 28.738 -0.013 0.000 0.983 71 Q HN 0.090 nan 8.270 nan 0.000 0.482 72 K N -1.526 118.853 120.400 -0.035 0.000 3.176 72 K HA -0.127 4.193 4.320 -0.000 0.000 0.248 72 K C 0.379 176.935 176.600 -0.073 0.000 1.315 72 K CA 0.050 56.310 56.287 -0.046 0.000 0.749 72 K CB -1.619 30.859 32.500 -0.036 0.000 1.913 72 K HN 0.503 nan 8.250 nan 0.000 0.547 73 G N 1.052 109.809 108.800 -0.072 0.000 2.660 73 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.338 73 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.338 73 G C -0.465 174.320 174.900 -0.191 0.000 1.336 73 G CA 1.308 46.347 45.100 -0.103 0.000 0.990 73 G HN 0.736 nan 8.290 nan 0.000 0.537 74 R N -2.131 118.206 120.500 -0.272 0.000 0.970 74 R HA 0.005 4.345 4.340 -0.000 0.000 0.431 74 R C 0.523 176.481 176.300 -0.570 0.000 1.364 74 R CA 0.991 56.760 56.100 -0.551 0.000 1.167 74 R CB -1.510 28.211 30.300 -0.966 0.000 3.395 74 R HN 2.526 nan 8.270 nan 0.000 0.514 75 H N -1.979 117.058 119.070 -0.055 0.000 2.944 75 H HA -0.118 4.438 4.556 -0.000 0.000 0.313 75 H C -0.596 174.680 175.328 -0.087 0.000 1.293 75 H CA 0.730 56.742 56.048 -0.060 0.000 1.173 75 H CB -2.046 27.687 29.762 -0.048 0.000 1.420 75 H HN 0.613 nan 8.280 nan 0.000 0.432 76 S N -1.603 114.063 115.700 -0.057 0.000 3.101 76 S HA 0.382 4.851 4.470 -0.000 0.000 0.252 76 S C 1.445 175.919 174.600 -0.210 0.000 0.920 76 S CA -0.318 57.809 58.200 -0.121 0.000 1.158 76 S CB 0.861 63.999 63.200 -0.103 0.000 1.125 76 S HN 0.980 nan 8.310 nan 0.000 0.608 77 G N 0.376 109.069 108.800 -0.178 0.000 2.771 77 G HA2 0.184 4.144 3.960 -0.000 0.000 0.242 77 G HA3 0.184 4.144 3.960 -0.000 0.000 0.242 77 G C 0.357 175.011 174.900 -0.411 0.000 1.233 77 G CA 0.074 45.032 45.100 -0.235 0.000 0.858 77 G HN 0.323 nan 8.290 nan 0.000 0.591 78 Y N 0.759 121.066 120.300 0.012 0.000 2.181 78 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 78 Y C 2.897 178.805 175.900 0.012 0.000 1.146 78 Y CA 1.645 59.751 58.100 0.010 0.000 1.164 78 Y CB -0.529 37.935 38.460 0.006 0.000 0.982 78 Y HN 0.537 nan 8.280 nan 0.000 0.515 79 G N -0.106 108.744 108.800 0.082 0.000 2.464 79 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 79 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 79 G C 1.714 176.631 174.900 0.029 0.000 1.218 79 G CA 0.599 45.738 45.100 0.065 0.000 0.794 79 G HN 0.122 nan 8.290 nan 0.000 0.542 80 K N 0.406 120.818 120.400 0.021 0.000 2.360 80 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 80 K C 2.066 178.653 176.600 -0.021 0.000 1.046 80 K CA 0.036 56.326 56.287 0.005 0.000 0.945 80 K CB -0.043 32.463 32.500 0.009 0.000 0.750 80 K HN 0.217 nan 8.250 nan 0.000 0.464 81 R N 1.352 121.843 120.500 -0.015 0.000 2.391 81 R HA -0.008 4.332 4.340 -0.000 0.000 0.225 81 R C -0.496 175.787 176.300 -0.028 0.000 1.079 81 R CA 0.150 56.233 56.100 -0.028 0.000 1.147 81 R CB 0.199 30.460 30.300 -0.064 0.000 1.103 81 R HN -0.137 nan 8.270 nan 0.000 0.499 82 R N -0.225 120.261 120.500 -0.023 0.000 2.435 82 R HA 0.339 4.679 4.340 -0.000 0.000 0.308 82 R C -0.323 175.968 176.300 -0.015 0.000 0.975 82 R CA -0.397 55.697 56.100 -0.011 0.000 0.867 82 R CB 1.735 32.038 30.300 0.005 0.000 1.171 82 R HN 0.202 nan 8.270 nan 0.000 0.470 83 G N 0.234 109.026 108.800 -0.014 0.000 2.601 83 G HA2 0.271 4.231 3.960 -0.000 0.000 0.317 83 G HA3 0.271 4.231 3.960 -0.000 0.000 0.317 83 G C -0.260 174.636 174.900 -0.007 0.000 1.246 83 G CA -0.248 44.845 45.100 -0.011 0.000 1.012 83 G HN 0.344 nan 8.290 nan 0.000 0.494 84 T N -1.393 113.157 114.554 -0.007 0.000 2.734 84 T HA 0.042 4.391 4.350 -0.000 0.000 0.314 84 T C 1.897 176.591 174.700 -0.009 0.000 1.057 84 T CA 0.045 62.142 62.100 -0.005 0.000 1.047 84 T CB 0.484 69.349 68.868 -0.006 0.000 0.991 84 T HN 0.567 nan 8.240 nan 0.000 0.540 85 R N 0.647 121.143 120.500 -0.007 0.000 2.082 85 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 85 R C 2.022 178.310 176.300 -0.020 0.000 1.136 85 R CA 2.209 58.306 56.100 -0.005 0.000 0.935 85 R CB -0.429 29.867 30.300 -0.006 0.000 0.842 85 R HN 0.647 nan 8.270 nan 0.000 0.430 86 E N 0.118 120.296 120.200 -0.037 0.000 2.152 86 E HA -0.035 4.314 4.350 -0.000 0.000 0.192 86 E C 1.658 178.227 176.600 -0.052 0.000 0.983 86 E CA 1.204 57.569 56.400 -0.058 0.000 0.818 86 E CB -0.146 29.503 29.700 -0.085 0.000 0.758 86 E HN 0.500 nan 8.360 nan 0.000 0.467 87 A N 0.494 123.291 122.820 -0.037 0.000 2.019 87 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 87 A C 2.096 179.663 177.584 -0.029 0.000 1.164 87 A CA 1.646 53.663 52.037 -0.033 0.000 0.644 87 A CB -0.380 18.606 19.000 -0.023 0.000 0.805 87 A HN 0.093 nan 8.150 nan 0.000 0.449 88 R N -0.609 119.874 120.500 -0.027 0.000 2.115 88 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 88 R C -0.096 176.189 176.300 -0.026 0.000 1.111 88 R CA 1.621 57.707 56.100 -0.023 0.000 0.976 88 R CB -0.380 29.907 30.300 -0.022 0.000 0.870 88 R HN 0.663 nan 8.270 nan 0.000 0.445 89 L N -5.766 115.434 121.223 -0.039 0.000 2.949 89 L HA 0.437 4.776 4.340 -0.000 0.000 0.258 89 L C -2.622 174.200 176.870 -0.081 0.000 0.941 89 L CA -1.458 53.353 54.840 -0.048 0.000 1.053 89 L CB 2.245 44.283 42.059 -0.035 0.000 1.550 89 L HN -0.207 nan 8.230 nan 0.000 0.493 90 P HA 0.028 nan 4.420 nan 0.000 0.226 90 P C 0.815 177.963 177.300 -0.253 0.000 1.161 90 P CA 1.304 64.316 63.100 -0.147 0.000 0.804 90 P CB 0.609 32.233 31.700 -0.127 0.000 0.829 91 T N -2.534 111.833 114.554 -0.311 0.000 5.299 91 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 91 T C 1.142 175.260 174.700 -0.970 0.000 2.219 91 T CA 1.058 62.856 62.100 -0.503 0.000 3.806 91 T CB -1.806 66.739 68.868 -0.538 0.000 0.213 91 T HN 0.020 nan 8.240 nan 0.000 0.844 92 K N 1.179 121.162 120.400 -0.696 0.000 2.057 92 K HA 0.242 4.562 4.320 -0.000 0.000 0.207 92 K C 1.998 178.541 176.600 -0.094 0.000 1.049 92 K CA 1.864 57.938 56.287 -0.355 0.000 0.931 92 K CB -0.401 31.954 32.500 -0.242 0.000 0.714 92 K HN 0.659 nan 8.250 nan 0.000 0.440 93 I N 0.237 120.753 120.570 -0.090 0.000 2.226 93 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 93 I C 1.701 177.846 176.117 0.047 0.000 1.100 93 I CA 1.144 62.437 61.300 -0.012 0.000 1.374 93 I CB 0.013 37.999 38.000 -0.023 0.000 1.057 93 I HN 0.185 nan 8.210 nan 0.000 0.413 94 L N -0.909 120.348 121.223 0.057 0.000 2.093 94 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 94 L C 2.375 179.455 176.870 0.350 0.000 1.085 94 L CA 1.460 56.402 54.840 0.171 0.000 0.755 94 L CB -0.645 41.523 42.059 0.182 0.000 0.904 94 L HN 0.431 nan 8.230 nan 0.000 0.435 95 W N -0.566 120.733 121.300 -0.002 0.000 2.358 95 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 95 W C 2.630 179.148 176.519 -0.000 0.000 1.208 95 W CA -0.047 57.296 57.345 -0.003 0.000 1.274 95 W CB -0.149 29.309 29.460 -0.003 0.000 1.138 95 W HN 0.150 nan 8.180 nan 0.000 0.515 96 M N 0.066 119.804 119.600 0.230 0.000 2.202 96 M HA -0.178 4.301 4.480 -0.000 0.000 0.262 96 M C 1.913 178.270 176.300 0.096 0.000 1.063 96 M CA 1.577 56.955 55.300 0.130 0.000 1.097 96 M CB -1.235 31.416 32.600 0.086 0.000 1.382 96 M HN 0.077 nan 8.290 nan 0.000 0.413 97 R N -0.489 120.070 120.500 0.098 0.000 2.062 97 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 97 R C 2.389 178.725 176.300 0.059 0.000 1.136 97 R CA 1.193 57.336 56.100 0.071 0.000 0.948 97 R CB -0.149 30.189 30.300 0.063 0.000 0.845 97 R HN 0.386 nan 8.270 nan 0.000 0.430 98 R N -0.148 120.395 120.500 0.071 0.000 2.066 98 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 98 R C 2.352 178.637 176.300 -0.025 0.000 1.131 98 R CA 1.286 57.391 56.100 0.009 0.000 0.955 98 R CB -0.117 30.153 30.300 -0.050 0.000 0.851 98 R HN 0.167 nan 8.270 nan 0.000 0.432 99 M N 0.116 119.711 119.600 -0.008 0.000 2.156 99 M HA -0.091 4.388 4.480 -0.000 0.000 0.264 99 M C 2.116 178.411 176.300 -0.008 0.000 1.067 99 M CA 1.561 56.843 55.300 -0.029 0.000 1.131 99 M CB -0.666 31.945 32.600 0.018 0.000 1.368 99 M HN 0.108 nan 8.290 nan 0.000 0.416 100 R N -0.314 120.199 120.500 0.021 0.000 2.081 100 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 100 R C 2.275 178.580 176.300 0.009 0.000 1.131 100 R CA 1.150 57.265 56.100 0.025 0.000 0.960 100 R CB -0.584 29.737 30.300 0.035 0.000 0.856 100 R HN 0.196 nan 8.270 nan 0.000 0.436 101 V N 1.661 121.575 119.914 -0.001 0.000 2.295 101 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 101 V C 2.313 178.383 176.094 -0.039 0.000 1.049 101 V CA 1.683 63.975 62.300 -0.013 0.000 1.024 101 V CB -0.431 31.383 31.823 -0.015 0.000 0.648 101 V HN 0.264 nan 8.190 nan 0.000 0.447 102 L N 0.484 121.665 121.223 -0.071 0.000 2.083 102 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 102 L C 2.826 179.607 176.870 -0.147 0.000 1.083 102 L CA 1.839 56.607 54.840 -0.119 0.000 0.752 102 L CB -0.743 41.234 42.059 -0.137 0.000 0.899 102 L HN 0.422 nan 8.230 nan 0.000 0.433 103 R N 0.477 120.901 120.500 -0.127 0.000 2.148 103 R HA -0.108 4.231 4.340 -0.000 0.000 0.223 103 R C 2.112 178.442 176.300 0.050 0.000 1.088 103 R CA 0.910 56.970 56.100 -0.067 0.000 0.985 103 R CB -0.434 29.863 30.300 -0.005 0.000 0.880 103 R HN 0.329 nan 8.270 nan 0.000 0.451 104 R N 0.644 121.162 120.500 0.031 0.000 2.090 104 R HA 0.054 4.394 4.340 -0.000 0.000 0.228 104 R C 2.367 178.694 176.300 0.046 0.000 1.110 104 R CA 0.745 56.874 56.100 0.048 0.000 0.973 104 R CB -0.299 30.021 30.300 0.032 0.000 0.869 104 R HN 0.123 nan 8.270 nan 0.000 0.440 105 L N 1.147 122.374 121.223 0.008 0.000 2.046 105 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 105 L C 1.933 178.834 176.870 0.051 0.000 1.077 105 L CA 1.744 56.584 54.840 0.000 0.000 0.747 105 L CB -0.606 41.406 42.059 -0.079 0.000 0.896 105 L HN 0.267 nan 8.230 nan 0.000 0.432 106 L N -0.467 120.790 121.223 0.056 0.000 2.093 106 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 106 L C 2.831 179.879 176.870 0.296 0.000 1.085 106 L CA 1.039 55.991 54.840 0.187 0.000 0.755 106 L CB -0.665 41.508 42.059 0.189 0.000 0.904 106 L HN 0.308 nan 8.230 nan 0.000 0.435 107 R N 1.330 121.971 120.500 0.236 0.000 2.081 107 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 107 R C 2.150 178.511 176.300 0.103 0.000 1.131 107 R CA 1.848 58.047 56.100 0.165 0.000 0.960 107 R CB -0.251 30.137 30.300 0.146 0.000 0.856 107 R HN 0.284 nan 8.270 nan 0.000 0.436 108 K N -0.628 119.839 120.400 0.111 0.000 2.097 108 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 108 K C 2.076 178.760 176.600 0.140 0.000 1.049 108 K CA 1.419 57.767 56.287 0.102 0.000 0.933 108 K CB -0.287 32.269 32.500 0.092 0.000 0.717 108 K HN 0.241 nan 8.250 nan 0.000 0.442 109 Y N 1.718 122.028 120.300 0.017 0.000 2.224 109 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 109 Y C 2.340 178.231 175.900 -0.015 0.000 1.146 109 Y CA 1.781 59.892 58.100 0.017 0.000 1.182 109 Y CB 0.120 38.606 38.460 0.043 0.000 0.983 109 Y HN 0.125 nan 8.280 nan 0.000 0.524 110 R N 0.036 120.538 120.500 0.003 0.000 2.073 110 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 110 R C 1.625 177.848 176.300 -0.129 0.000 1.134 110 R CA 2.060 58.076 56.100 -0.139 0.000 0.952 110 R CB -0.747 29.370 30.300 -0.306 0.000 0.850 110 R HN 0.297 nan 8.270 nan 0.000 0.433 111 E N 0.840 120.990 120.200 -0.083 0.000 2.285 111 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 111 E C 1.914 178.477 176.600 -0.061 0.000 0.997 111 E CA 0.908 57.270 56.400 -0.064 0.000 0.845 111 E CB 0.110 29.789 29.700 -0.034 0.000 0.782 111 E HN 0.543 nan 8.360 nan 0.000 0.491 112 A N 0.915 123.691 122.820 -0.073 0.000 2.067 112 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 112 A C 0.136 177.634 177.584 -0.144 0.000 1.156 112 A CA 0.322 52.300 52.037 -0.099 0.000 0.683 112 A CB -0.127 18.805 19.000 -0.114 0.000 0.808 112 A HN 0.085 nan 8.150 nan 0.000 0.455 113 K N -2.040 118.255 120.400 -0.174 0.000 6.195 113 K HA -0.111 4.209 4.320 -0.000 0.000 0.682 113 K C -0.061 176.394 176.600 -0.243 0.000 1.565 113 K CA 0.800 56.982 56.287 -0.175 0.000 1.637 113 K CB -0.836 31.594 32.500 -0.116 0.000 1.930 113 K HN 0.313 nan 8.250 nan 0.000 0.344 114 K N 0.858 121.056 120.400 -0.337 0.000 2.511 114 K HA 0.377 4.697 4.320 -0.000 0.000 0.209 114 K C 0.348 176.861 176.600 -0.145 0.000 1.301 114 K CA 0.499 56.559 56.287 -0.379 0.000 0.967 114 K CB 0.792 32.682 32.500 -1.017 0.000 1.109 114 K HN 0.582 nan 8.250 nan 0.000 0.561 115 I N -2.793 117.743 120.570 -0.056 0.000 3.108 115 I HA 0.587 4.757 4.170 -0.000 0.000 0.312 115 I C -0.833 175.324 176.117 0.067 0.000 1.095 115 I CA -1.185 60.168 61.300 0.089 0.000 1.000 115 I CB 2.017 40.156 38.000 0.231 0.000 1.229 115 I HN -0.272 nan 8.210 nan 0.000 0.454 116 D N 0.775 121.248 120.400 0.121 0.000 2.385 116 D HA 0.274 4.914 4.640 -0.000 0.000 0.254 116 D C 0.930 177.325 176.300 0.158 0.000 1.053 116 D CA -0.671 53.390 54.000 0.102 0.000 0.992 116 D CB 1.745 42.628 40.800 0.139 0.000 1.145 116 D HN 0.703 nan 8.370 nan 0.000 0.523 117 K N 0.425 120.878 120.400 0.088 0.000 2.103 117 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 117 K C 1.435 178.228 176.600 0.322 0.000 1.048 117 K CA 1.508 57.904 56.287 0.181 0.000 0.930 117 K CB -0.509 32.004 32.500 0.022 0.000 0.716 117 K HN 0.491 nan 8.250 nan 0.000 0.444 118 H N 0.798 119.981 119.070 0.188 0.000 2.326 118 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 118 H C 2.285 177.705 175.328 0.154 0.000 1.081 118 H CA 2.134 58.229 56.048 0.079 0.000 1.334 118 H CB -0.168 29.603 29.762 0.014 0.000 1.385 118 H HN 0.123 nan 8.280 nan 0.000 0.504 119 M N -0.466 119.324 119.600 0.317 0.000 2.132 119 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 119 M C 1.997 178.478 176.300 0.301 0.000 1.065 119 M CA 1.339 56.792 55.300 0.255 0.000 1.122 119 M CB -0.265 32.469 32.600 0.223 0.000 1.365 119 M HN 0.266 nan 8.290 nan 0.000 0.411 120 Y N 0.907 121.336 120.300 0.215 0.000 2.128 120 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 120 Y C 2.245 178.306 175.900 0.269 0.000 1.154 120 Y CA 2.012 60.244 58.100 0.221 0.000 1.149 120 Y CB -0.660 37.907 38.460 0.179 0.000 0.976 120 Y HN 0.233 nan 8.280 nan 0.000 0.505 121 H N -0.320 118.788 119.070 0.063 0.000 2.352 121 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 121 H C 1.978 177.324 175.328 0.030 0.000 1.097 121 H CA 1.948 57.978 56.048 -0.030 0.000 1.311 121 H CB -0.622 29.161 29.762 0.035 0.000 1.377 121 H HN 0.682 nan 8.280 nan 0.000 0.504 122 D N -0.419 120.112 120.400 0.219 0.000 2.117 122 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 122 D C 1.773 178.154 176.300 0.135 0.000 0.982 122 D CA 1.133 55.223 54.000 0.150 0.000 0.828 122 D CB -0.240 40.630 40.800 0.117 0.000 0.967 122 D HN 0.152 nan 8.370 nan 0.000 0.464 123 M N -0.840 118.841 119.600 0.135 0.000 2.175 123 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 123 M C 1.902 178.245 176.300 0.072 0.000 1.063 123 M CA 1.113 56.484 55.300 0.117 0.000 1.119 123 M CB -0.797 31.845 32.600 0.069 0.000 1.377 123 M HN 0.145 nan 8.290 nan 0.000 0.415 124 Y N 0.168 120.427 120.300 -0.069 0.000 2.181 124 Y HA -0.234 4.316 4.550 -0.001 0.000 0.288 124 Y C 1.898 177.758 175.900 -0.066 0.000 1.146 124 Y CA 1.509 59.530 58.100 -0.131 0.000 1.164 124 Y CB -0.024 38.225 38.460 -0.352 0.000 0.982 124 Y HN 0.101 nan 8.280 nan 0.000 0.515 125 L N -0.239 121.092 121.223 0.181 0.000 2.056 125 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 125 L C 2.259 179.158 176.870 0.048 0.000 1.078 125 L CA 1.549 56.455 54.840 0.111 0.000 0.749 125 L CB -0.503 41.610 42.059 0.091 0.000 0.901 125 L HN 0.157 nan 8.230 nan 0.000 0.433 126 K N -0.296 120.139 120.400 0.059 0.000 2.103 126 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 126 K C 2.008 178.572 176.600 -0.060 0.000 1.048 126 K CA 1.217 57.519 56.287 0.024 0.000 0.930 126 K CB -0.303 32.310 32.500 0.188 0.000 0.716 126 K HN 0.086 nan 8.250 nan 0.000 0.444 127 V N 1.859 121.790 119.914 0.029 0.000 2.343 127 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 127 V C 1.955 177.971 176.094 -0.129 0.000 1.051 127 V CA 1.777 64.038 62.300 -0.066 0.000 1.036 127 V CB -0.401 31.337 31.823 -0.142 0.000 0.654 127 V HN 0.299 nan 8.190 nan 0.000 0.451 128 K N 0.377 120.738 120.400 -0.065 0.000 2.148 128 K HA -0.067 4.252 4.320 -0.000 0.000 0.204 128 K C 2.194 178.742 176.600 -0.088 0.000 1.050 128 K CA 1.257 57.515 56.287 -0.049 0.000 0.942 128 K CB -0.582 31.928 32.500 0.016 0.000 0.724 128 K HN 0.555 nan 8.250 nan 0.000 0.446 129 G N 1.048 109.782 108.800 -0.111 0.000 2.470 129 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 129 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 129 G C 0.342 175.101 174.900 -0.235 0.000 1.121 129 G CA 0.386 45.394 45.100 -0.154 0.000 0.766 129 G HN 0.375 nan 8.290 nan 0.000 0.553 130 N N -1.517 117.000 118.700 -0.306 0.000 2.815 130 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 130 N C 1.080 176.330 175.510 -0.433 0.000 1.114 130 N CA 0.869 53.707 53.050 -0.353 0.000 0.717 130 N CB -0.932 37.366 38.487 -0.315 0.000 1.074 130 N HN 0.221 nan 8.380 nan 0.000 0.555 131 M N -0.578 118.606 119.600 -0.692 0.000 2.549 131 M HA 0.088 4.568 4.480 -0.000 0.000 0.260 131 M C -0.280 175.497 176.300 -0.872 0.000 1.076 131 M CA 1.427 56.207 55.300 -0.867 0.000 1.090 131 M CB -0.037 31.914 32.600 -1.082 0.000 1.418 131 M HN 0.205 nan 8.290 nan 0.000 0.486 132 F N -2.056 117.813 119.950 -0.136 0.000 2.569 132 F HA 0.439 4.966 4.527 -0.000 0.000 0.312 132 F C 0.829 176.525 175.800 -0.173 0.000 1.109 132 F CA -1.230 56.689 58.000 -0.134 0.000 0.919 132 F CB 0.905 39.825 39.000 -0.134 0.000 1.211 132 F HN -0.413 nan 8.300 nan 0.000 0.446 133 K N 1.072 121.470 120.400 -0.003 0.000 2.352 133 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 133 K C -0.462 176.093 176.600 -0.074 0.000 1.038 133 K CA 0.183 56.411 56.287 -0.098 0.000 1.023 133 K CB -0.085 32.368 32.500 -0.077 0.000 0.840 133 K HN 0.752 nan 8.250 nan 0.000 0.519 134 N N -1.167 117.515 118.700 -0.030 0.000 2.934 134 N HA 0.071 4.811 4.740 -0.000 0.000 0.253 134 N C 0.109 175.593 175.510 -0.043 0.000 1.466 134 N CA -0.689 52.345 53.050 -0.026 0.000 0.858 134 N CB 1.304 39.787 38.487 -0.007 0.000 1.459 134 N HN -0.332 nan 8.380 nan 0.000 0.532 135 K N 0.625 120.998 120.400 -0.043 0.000 2.097 135 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 135 K C 0.416 176.963 176.600 -0.089 0.000 1.049 135 K CA 1.363 57.613 56.287 -0.063 0.000 0.933 135 K CB 0.158 32.633 32.500 -0.042 0.000 0.717 135 K HN 0.514 nan 8.250 nan 0.000 0.442 136 R N -0.693 119.762 120.500 -0.076 0.000 2.524 136 R HA 0.113 4.452 4.340 -0.000 0.000 0.236 136 R C 1.209 177.441 176.300 -0.115 0.000 1.240 136 R CA 0.720 56.762 56.100 -0.096 0.000 1.111 136 R CB 0.669 30.933 30.300 -0.060 0.000 1.436 136 R HN 0.115 nan 8.270 nan 0.000 0.573 137 V N -2.974 116.863 119.914 -0.129 0.000 0.370 137 V HA -0.295 3.824 4.120 -0.000 0.000 0.091 137 V C 0.651 176.661 176.094 -0.140 0.000 2.796 137 V CA 1.676 63.923 62.300 -0.088 0.000 3.841 137 V CB -1.688 30.123 31.823 -0.019 0.000 1.092 137 V HN 0.629 nan 8.190 nan 0.000 1.149 138 L N 0.182 121.267 121.223 -0.231 0.000 2.044 138 L HA 0.223 4.563 4.340 -0.000 0.000 0.205 138 L C 2.522 179.075 176.870 -0.527 0.000 1.075 138 L CA 2.904 57.477 54.840 -0.445 0.000 0.747 138 L CB -0.527 41.337 42.059 -0.325 0.000 0.903 138 L HN 0.533 nan 8.230 nan 0.000 0.435 139 M N -0.729 118.610 119.600 -0.436 0.000 2.132 139 M HA -0.156 4.323 4.480 -0.000 0.000 0.263 139 M C 2.103 178.048 176.300 -0.591 0.000 1.065 139 M CA 1.445 56.397 55.300 -0.580 0.000 1.122 139 M CB -0.960 31.320 32.600 -0.533 0.000 1.365 139 M HN 0.237 nan 8.290 nan 0.000 0.411 140 E N 0.050 120.038 120.200 -0.353 0.000 2.072 140 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 140 E C 2.163 178.687 176.600 -0.126 0.000 0.985 140 E CA 1.425 57.722 56.400 -0.173 0.000 0.801 140 E CB -0.453 29.189 29.700 -0.096 0.000 0.750 140 E HN 0.288 nan 8.360 nan 0.000 0.452 141 S N 0.278 115.848 115.700 -0.216 0.000 2.356 141 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 141 S C 1.953 176.448 174.600 -0.175 0.000 1.032 141 S CA 0.956 59.032 58.200 -0.206 0.000 1.005 141 S CB -0.286 62.654 63.200 -0.434 0.000 0.867 141 S HN 0.191 nan 8.310 nan 0.000 0.449 142 I N 0.670 121.078 120.570 -0.271 0.000 2.226 142 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 142 I C 2.158 178.331 176.117 0.092 0.000 1.100 142 I CA 1.488 62.712 61.300 -0.126 0.000 1.374 142 I CB -0.549 37.277 38.000 -0.289 0.000 1.057 142 I HN 0.438 nan 8.210 nan 0.000 0.413 143 H N 0.206 119.240 119.070 -0.060 0.000 2.462 143 H HA -0.123 4.433 4.556 -0.000 0.000 0.292 143 H C 2.260 177.592 175.328 0.008 0.000 1.049 143 H CA 0.634 56.689 56.048 0.011 0.000 1.334 143 H CB 0.197 29.958 29.762 -0.002 0.000 1.404 143 H HN 0.251 nan 8.280 nan 0.000 0.544 144 K N 0.734 121.204 120.400 0.117 0.000 2.026 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 144 K C 2.522 179.152 176.600 0.051 0.000 1.048 144 K CA 1.350 57.673 56.287 0.060 0.000 0.929 144 K CB -0.066 32.453 32.500 0.032 0.000 0.713 144 K HN 0.019 nan 8.250 nan 0.000 0.439 145 S N 0.729 116.460 115.700 0.052 0.000 2.382 145 S HA -0.130 4.339 4.470 -0.000 0.000 0.228 145 S C 1.918 176.560 174.600 0.072 0.000 1.027 145 S CA 1.205 59.439 58.200 0.056 0.000 0.991 145 S CB -0.210 63.023 63.200 0.056 0.000 0.823 145 S HN 0.288 nan 8.310 nan 0.000 0.469 146 K N 1.071 121.530 120.400 0.099 0.000 2.097 146 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 146 K C 2.053 178.680 176.600 0.045 0.000 1.049 146 K CA 1.410 57.749 56.287 0.087 0.000 0.933 146 K CB -0.614 31.949 32.500 0.105 0.000 0.717 146 K HN 0.384 nan 8.250 nan 0.000 0.442 147 A N 1.158 124.000 122.820 0.037 0.000 1.897 147 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 147 A C 1.974 179.570 177.584 0.020 0.000 1.181 147 A CA 1.438 53.486 52.037 0.019 0.000 0.620 147 A CB -0.364 18.645 19.000 0.015 0.000 0.821 147 A HN 0.474 nan 8.150 nan 0.000 0.443 148 E N -0.079 120.135 120.200 0.025 0.000 2.051 148 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 148 E C 1.882 178.492 176.600 0.016 0.000 0.991 148 E CA 1.271 57.682 56.400 0.018 0.000 0.799 148 E CB -0.051 29.660 29.700 0.019 0.000 0.748 148 E HN 0.325 nan 8.360 nan 0.000 0.449 149 K N 0.256 120.671 120.400 0.026 0.000 2.217 149 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 149 K C 1.959 178.574 176.600 0.024 0.000 1.051 149 K CA 0.901 57.203 56.287 0.025 0.000 0.952 149 K CB -0.140 32.386 32.500 0.043 0.000 0.736 149 K HN 0.080 nan 8.250 nan 0.000 0.453 150 A N 1.813 124.647 122.820 0.024 0.000 1.929 150 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 150 A C 2.267 179.858 177.584 0.012 0.000 1.176 150 A CA 1.344 53.391 52.037 0.017 0.000 0.628 150 A CB -0.406 18.602 19.000 0.013 0.000 0.816 150 A HN 0.300 nan 8.150 nan 0.000 0.444 151 R N 0.168 120.674 120.500 0.010 0.000 2.120 151 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 151 R C 2.042 178.344 176.300 0.004 0.000 1.123 151 R CA 1.775 57.879 56.100 0.007 0.000 0.975 151 R CB -0.312 29.992 30.300 0.006 0.000 0.866 151 R HN 0.708 nan 8.270 nan 0.000 0.446 152 E N 0.516 120.716 120.200 0.000 0.000 2.051 152 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 152 E C 1.795 178.393 176.600 -0.004 0.000 0.991 152 E CA 1.090 57.484 56.400 -0.010 0.000 0.799 152 E CB 0.035 29.725 29.700 -0.017 0.000 0.748 152 E HN 0.094 nan 8.360 nan 0.000 0.449 153 K N 0.135 120.540 120.400 0.008 0.000 2.097 153 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 153 K C 2.214 178.827 176.600 0.022 0.000 1.050 153 K CA 1.583 57.880 56.287 0.017 0.000 0.938 153 K CB -0.588 31.925 32.500 0.022 0.000 0.718 153 K HN 0.158 nan 8.250 nan 0.000 0.442 154 T N 1.684 116.249 114.554 0.019 0.000 2.867 154 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 154 T C 1.708 176.429 174.700 0.035 0.000 1.057 154 T CA 0.590 62.705 62.100 0.024 0.000 1.136 154 T CB -0.021 68.858 68.868 0.017 0.000 0.874 154 T HN 0.113 nan 8.240 nan 0.000 0.466 155 L N 0.567 121.808 121.223 0.030 0.000 2.056 155 L HA -0.026 4.313 4.340 -0.000 0.000 0.207 155 L C 2.451 179.362 176.870 0.069 0.000 1.078 155 L CA 1.721 56.586 54.840 0.041 0.000 0.749 155 L CB -1.172 40.894 42.059 0.012 0.000 0.901 155 L HN 0.267 nan 8.230 nan 0.000 0.433 156 S N 0.618 116.344 115.700 0.045 0.000 2.356 156 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 156 S C 1.424 176.100 174.600 0.127 0.000 1.032 156 S CA 1.678 59.921 58.200 0.072 0.000 1.005 156 S CB -0.360 62.857 63.200 0.028 0.000 0.867 156 S HN 0.780 nan 8.310 nan 0.000 0.449 157 D N 1.082 121.532 120.400 0.084 0.000 2.144 157 D HA -0.211 4.428 4.640 -0.000 0.000 0.199 157 D C 1.886 178.233 176.300 0.078 0.000 0.984 157 D CA 1.361 55.405 54.000 0.073 0.000 0.834 157 D CB -0.739 40.087 40.800 0.044 0.000 0.955 157 D HN 0.500 nan 8.370 nan 0.000 0.465 158 Q N -1.224 118.627 119.800 0.085 0.000 2.096 158 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 158 Q C 1.856 177.930 176.000 0.124 0.000 0.982 158 Q CA 1.178 57.032 55.803 0.085 0.000 0.850 158 Q CB -0.360 28.425 28.738 0.079 0.000 0.901 158 Q HN 0.377 nan 8.270 nan 0.000 0.422 159 F N 1.331 121.281 119.950 0.001 0.000 2.146 159 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 159 F C 1.921 177.722 175.800 0.001 0.000 1.096 159 F CA 1.723 59.723 58.000 0.001 0.000 1.275 159 F CB 0.014 39.015 39.000 0.001 0.000 1.008 159 F HN 0.138 nan 8.300 nan 0.000 0.480 160 E N -0.126 120.171 120.200 0.161 0.000 2.072 160 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 160 E C 2.359 178.951 176.600 -0.014 0.000 0.985 160 E CA 0.971 57.411 56.400 0.067 0.000 0.801 160 E CB -0.417 29.338 29.700 0.092 0.000 0.750 160 E HN 0.453 nan 8.360 nan 0.000 0.452 161 A N 1.686 124.504 122.820 -0.003 0.000 1.933 161 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 161 A C 2.053 179.601 177.584 -0.059 0.000 1.175 161 A CA 1.462 53.486 52.037 -0.022 0.000 0.628 161 A CB -0.340 18.657 19.000 -0.005 0.000 0.814 161 A HN 0.035 nan 8.150 nan 0.000 0.444 162 K N -0.880 119.461 120.400 -0.099 0.000 2.097 162 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 162 K C 2.231 178.710 176.600 -0.201 0.000 1.050 162 K CA 0.790 56.986 56.287 -0.151 0.000 0.938 162 K CB -0.093 32.293 32.500 -0.190 0.000 0.718 162 K HN 0.263 nan 8.250 nan 0.000 0.442 163 R N 0.005 120.350 120.500 -0.259 0.000 2.075 163 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 163 R C 2.234 178.466 176.300 -0.114 0.000 1.126 163 R CA 1.247 57.221 56.100 -0.211 0.000 0.963 163 R CB -0.584 29.593 30.300 -0.206 0.000 0.858 163 R HN 0.224 nan 8.270 nan 0.000 0.435 164 A N 1.570 124.342 122.820 -0.081 0.000 1.933 164 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 164 A C 2.084 179.640 177.584 -0.047 0.000 1.175 164 A CA 1.209 53.215 52.037 -0.051 0.000 0.628 164 A CB -0.203 18.777 19.000 -0.033 0.000 0.814 164 A HN 0.068 nan 8.150 nan 0.000 0.444 165 K N 0.521 120.889 120.400 -0.054 0.000 2.057 165 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 165 K C 2.431 179.001 176.600 -0.049 0.000 1.050 165 K CA 1.670 57.929 56.287 -0.046 0.000 0.935 165 K CB -0.538 31.934 32.500 -0.047 0.000 0.715 165 K HN 0.683 nan 8.250 nan 0.000 0.439 166 S N 1.189 116.849 115.700 -0.066 0.000 2.387 166 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 166 S C 1.972 176.543 174.600 -0.048 0.000 1.026 166 S CA 0.736 58.899 58.200 -0.062 0.000 0.972 166 S CB -0.051 63.096 63.200 -0.088 0.000 0.814 166 S HN 0.093 nan 8.310 nan 0.000 0.477 167 K N 2.355 122.726 120.400 -0.049 0.000 2.009 167 K HA -0.014 4.306 4.320 -0.000 0.000 0.210 167 K C 2.321 178.904 176.600 -0.028 0.000 1.049 167 K CA 1.723 57.988 56.287 -0.035 0.000 0.929 167 K CB -1.070 31.409 32.500 -0.034 0.000 0.714 167 K HN 0.429 nan 8.250 nan 0.000 0.440 168 A N 0.426 123.229 122.820 -0.028 0.000 1.908 168 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 168 A C 2.386 179.958 177.584 -0.020 0.000 1.181 168 A CA 2.352 54.376 52.037 -0.022 0.000 0.627 168 A CB -0.810 18.177 19.000 -0.021 0.000 0.818 168 A HN 0.461 nan 8.150 nan 0.000 0.445 169 S N -1.143 114.543 115.700 -0.024 0.000 2.368 169 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 169 S C 2.215 176.804 174.600 -0.018 0.000 1.029 169 S CA 1.324 59.512 58.200 -0.021 0.000 0.988 169 S CB -0.357 62.829 63.200 -0.023 0.000 0.838 169 S HN 0.622 nan 8.310 nan 0.000 0.462 170 R N 0.450 120.938 120.500 -0.021 0.000 2.073 170 R HA -0.108 4.231 4.340 -0.000 0.000 0.234 170 R C 1.900 178.191 176.300 -0.014 0.000 1.134 170 R CA 1.821 57.910 56.100 -0.018 0.000 0.952 170 R CB -0.265 30.023 30.300 -0.020 0.000 0.850 170 R HN 0.261 nan 8.270 nan 0.000 0.433 171 E N 0.208 120.400 120.200 -0.015 0.000 2.106 171 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 171 E C 2.070 178.664 176.600 -0.010 0.000 0.984 171 E CA 1.093 57.486 56.400 -0.012 0.000 0.806 171 E CB -0.116 29.577 29.700 -0.012 0.000 0.750 171 E HN 0.322 nan 8.360 nan 0.000 0.458 172 R N 0.445 120.938 120.500 -0.011 0.000 2.091 172 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 172 R C 2.339 178.634 176.300 -0.009 0.000 1.136 172 R CA 1.465 57.559 56.100 -0.010 0.000 0.959 172 R CB -0.261 30.033 30.300 -0.010 0.000 0.856 172 R HN 0.093 nan 8.270 nan 0.000 0.437 173 K N 1.019 121.414 120.400 -0.009 0.000 2.057 173 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 173 K C 2.086 178.682 176.600 -0.007 0.000 1.050 173 K CA 1.128 57.410 56.287 -0.008 0.000 0.935 173 K CB -0.077 32.417 32.500 -0.009 0.000 0.715 173 K HN 0.126 nan 8.250 nan 0.000 0.439 174 I N 0.590 121.156 120.570 -0.008 0.000 2.315 174 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 174 I C 2.079 178.193 176.117 -0.006 0.000 1.117 174 I CA 1.146 62.442 61.300 -0.006 0.000 1.404 174 I CB -0.097 37.899 38.000 -0.007 0.000 1.071 174 I HN 0.233 nan 8.210 nan 0.000 0.419 175 A N 0.091 122.908 122.820 -0.006 0.000 1.972 175 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 175 A C 2.292 179.873 177.584 -0.005 0.000 1.169 175 A CA 1.292 53.326 52.037 -0.005 0.000 0.635 175 A CB -0.350 18.647 19.000 -0.006 0.000 0.810 175 A HN 0.349 nan 8.150 nan 0.000 0.446 176 R N -1.405 119.092 120.500 -0.005 0.000 2.397 176 R HA 0.168 4.507 4.340 -0.000 0.000 0.241 176 R C 1.918 178.216 176.300 -0.004 0.000 0.914 176 R CA 0.033 56.130 56.100 -0.005 0.000 1.071 176 R CB -0.151 30.146 30.300 -0.005 0.000 1.116 176 R HN 0.577 nan 8.270 nan 0.000 0.524 177 R N 1.266 121.763 120.500 -0.004 0.000 2.073 177 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 177 R C 1.199 177.497 176.300 -0.003 0.000 1.134 177 R CA 1.621 57.718 56.100 -0.004 0.000 0.952 177 R CB 0.150 30.447 30.300 -0.004 0.000 0.850 177 R HN 0.234 nan 8.270 nan 0.000 0.433 178 E N -0.105 120.093 120.200 -0.003 0.000 2.152 178 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 178 E C 1.887 178.486 176.600 -0.003 0.000 0.983 178 E CA 0.459 56.857 56.400 -0.003 0.000 0.818 178 E CB -0.001 29.697 29.700 -0.003 0.000 0.758 178 E HN 0.309 nan 8.360 nan 0.000 0.467 179 E N 1.556 121.755 120.200 -0.003 0.000 2.077 179 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 179 E C 2.027 178.625 176.600 -0.003 0.000 0.989 179 E CA 1.047 57.446 56.400 -0.003 0.000 0.800 179 E CB -0.005 29.693 29.700 -0.003 0.000 0.746 179 E HN 0.096 nan 8.360 nan 0.000 0.452 180 R N -0.076 120.422 120.500 -0.003 0.000 2.189 180 R HA -0.077 4.262 4.340 -0.000 0.000 0.218 180 R C 2.477 178.776 176.300 -0.002 0.000 1.074 180 R CA 0.478 56.576 56.100 -0.003 0.000 0.991 180 R CB -0.108 30.190 30.300 -0.003 0.000 0.883 180 R HN 0.119 nan 8.270 nan 0.000 0.457 181 L N 0.323 121.545 121.223 -0.002 0.000 2.044 181 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 181 L C 2.212 179.081 176.870 -0.002 0.000 1.075 181 L CA 2.040 56.879 54.840 -0.002 0.000 0.747 181 L CB -0.623 41.435 42.059 -0.002 0.000 0.903 181 L HN 0.185 nan 8.230 nan 0.000 0.435 182 A N -0.097 122.722 122.820 -0.002 0.000 1.908 182 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 182 A C 0.112 177.695 177.584 -0.002 0.000 1.181 182 A CA 1.827 53.863 52.037 -0.002 0.000 0.627 182 A CB -2.060 16.939 19.000 -0.002 0.000 0.818 182 A HN 0.408 nan 8.150 nan 0.000 0.445 183 P HA -0.154 nan 4.420 nan 0.000 0.216 183 P C 1.794 179.093 177.300 -0.002 0.000 1.153 183 P CA 1.872 64.972 63.100 -0.002 0.000 0.858 183 P CB -0.429 31.270 31.700 -0.002 0.000 0.789 184 G N 0.208 109.007 108.800 -0.002 0.000 2.476 184 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 184 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 184 G C -0.726 174.174 174.900 -0.001 0.000 1.164 184 G CA 1.099 46.199 45.100 -0.001 0.000 0.768 184 G HN 0.281 nan 8.290 nan 0.000 0.560 185 P HA -0.070 nan 4.420 nan 0.000 0.215 185 P C 1.826 179.125 177.300 -0.001 0.000 1.157 185 P CA 1.205 64.304 63.100 -0.001 0.000 0.874 185 P CB 0.048 31.747 31.700 -0.001 0.000 0.790 186 E N -0.523 119.676 120.200 -0.001 0.000 2.038 186 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 186 E C 2.056 178.656 176.600 -0.001 0.000 1.000 186 E CA 1.154 57.553 56.400 -0.001 0.000 0.803 186 E CB -0.713 28.986 29.700 -0.001 0.000 0.750 186 E HN 0.125 nan 8.360 nan 0.000 0.448 187 R N 0.639 121.138 120.500 -0.001 0.000 2.105 187 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 187 R C 2.450 178.749 176.300 -0.001 0.000 1.135 187 R CA 0.936 57.035 56.100 -0.001 0.000 0.967 187 R CB -1.339 28.961 30.300 -0.001 0.000 0.861 187 R HN 0.114 nan 8.270 nan 0.000 0.442 188 S N 0.370 116.069 115.700 -0.001 0.000 2.359 188 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 188 S C 1.245 175.845 174.600 -0.001 0.000 1.035 188 S CA 1.305 59.504 58.200 -0.001 0.000 1.018 188 S CB -0.140 63.059 63.200 -0.001 0.000 0.876 188 S HN 0.574 nan 8.310 nan 0.000 0.448 189 C N 0.000 119.299 119.300 -0.001 0.000 2.653 189 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 189 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 189 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 189 C HN 0.000 nan 8.230 nan 0.000 0.568