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 2h4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFRGPXXXX XXXXXNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELYGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS 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 0.000 176.425 176.300 0.208 0.000 1.140 1 M CA 0.000 55.419 55.300 0.198 0.000 0.988 1 M CB 0.000 32.803 32.600 0.339 0.000 1.302 2 K N 1.434 121.982 120.400 0.247 0.000 2.284 2 K HA 0.370 4.687 4.320 -0.005 0.000 0.287 2 K C 0.369 177.155 176.600 0.310 0.000 1.081 2 K CA 0.102 56.516 56.287 0.211 0.000 0.910 2 K CB 0.574 33.155 32.500 0.136 0.000 1.088 2 K HN 0.528 nan 8.250 nan 0.000 0.478 3 M N 2.776 122.491 119.600 0.192 0.000 2.486 3 M HA -0.003 4.474 4.480 -0.005 0.000 0.264 3 M C 1.565 177.989 176.300 0.207 0.000 1.125 3 M CA 0.832 56.238 55.300 0.176 0.000 1.144 3 M CB -0.480 32.132 32.600 0.019 0.000 1.353 3 M HN 0.653 nan 8.290 nan 0.000 0.466 4 K N 1.214 121.700 120.400 0.142 0.000 2.059 4 K HA -0.241 4.076 4.320 -0.005 0.000 0.212 4 K C 1.607 178.282 176.600 0.125 0.000 1.050 4 K CA 2.009 58.359 56.287 0.105 0.000 0.927 4 K CB 0.163 32.706 32.500 0.072 0.000 0.714 4 K HN 0.127 nan 8.250 nan 0.000 0.447 5 E N -0.096 120.208 120.200 0.173 0.000 2.072 5 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 5 E C 1.595 178.322 176.600 0.212 0.000 0.985 5 E CA 1.214 57.713 56.400 0.165 0.000 0.801 5 E CB -0.321 29.479 29.700 0.167 0.000 0.750 5 E HN 0.362 nan 8.360 nan 0.000 0.452 6 F N 0.903 120.975 119.950 0.203 0.000 2.095 6 F HA -0.168 4.315 4.527 -0.074 0.000 0.298 6 F C 1.684 177.537 175.800 0.088 0.000 1.104 6 F CA 1.399 59.515 58.000 0.194 0.000 1.232 6 F CB -0.264 38.855 39.000 0.199 0.000 0.987 6 F HN -0.042 nan 8.300 nan 0.000 0.475 7 L N -0.105 121.113 121.223 -0.008 0.000 2.083 7 L HA -0.210 4.126 4.340 -0.005 0.000 0.209 7 L C 2.209 178.995 176.870 -0.140 0.000 1.083 7 L CA 1.354 56.111 54.840 -0.138 0.000 0.752 7 L CB -0.933 41.125 42.059 -0.003 0.000 0.899 7 L HN 0.093 nan 8.230 nan 0.000 0.433 8 D N 0.317 120.681 120.400 -0.059 0.000 2.084 8 D HA -0.158 4.479 4.640 -0.005 0.000 0.194 8 D C 2.430 178.682 176.300 -0.081 0.000 0.990 8 D CA 1.174 55.146 54.000 -0.047 0.000 0.826 8 D CB -0.289 40.508 40.800 -0.003 0.000 0.971 8 D HN 0.199 nan 8.370 nan 0.000 0.453 9 L N 0.117 121.288 121.223 -0.087 0.000 1.990 9 L HA -0.220 4.117 4.340 -0.005 0.000 0.213 9 L C 2.517 179.277 176.870 -0.185 0.000 1.072 9 L CA 0.733 55.511 54.840 -0.104 0.000 0.755 9 L CB -0.447 41.574 42.059 -0.064 0.000 0.889 9 L HN 0.100 nan 8.230 nan 0.000 0.432 10 L N 0.164 121.170 121.223 -0.361 0.000 2.012 10 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 10 L C 2.258 179.009 176.870 -0.198 0.000 1.073 10 L CA 1.841 56.457 54.840 -0.372 0.000 0.748 10 L CB -0.746 40.952 42.059 -0.602 0.000 0.891 10 L HN 0.277 nan 8.230 nan 0.000 0.431 11 N N -0.353 118.250 118.700 -0.163 0.000 2.331 11 N HA -0.125 4.612 4.740 -0.005 0.000 0.180 11 N C 1.488 176.956 175.510 -0.071 0.000 1.019 11 N CA 1.120 54.112 53.050 -0.097 0.000 0.881 11 N CB -0.009 38.432 38.487 -0.076 0.000 0.972 11 N HN 0.556 nan 8.380 nan 0.000 0.435 12 E N -0.233 119.925 120.200 -0.070 0.000 2.472 12 E HA 0.083 4.430 4.350 -0.005 0.000 0.196 12 E C 0.117 176.690 176.600 -0.044 0.000 1.033 12 E CA -0.186 56.186 56.400 -0.047 0.000 0.886 12 E CB 0.424 30.102 29.700 -0.035 0.000 0.944 12 E HN 0.001 nan 8.360 nan 0.000 0.492 13 S N 0.522 116.188 115.700 -0.058 0.000 2.549 13 S HA 0.103 4.570 4.470 -0.005 0.000 0.279 13 S C 0.953 175.530 174.600 -0.039 0.000 1.321 13 S CA -0.333 57.838 58.200 -0.047 0.000 1.054 13 S CB 0.815 63.980 63.200 -0.058 0.000 0.899 13 S HN 0.133 nan 8.310 nan 0.000 0.497 14 R N 2.646 123.128 120.500 -0.030 0.000 2.119 14 R HA 0.309 4.646 4.340 -0.005 0.000 0.222 14 R C 0.161 176.446 176.300 -0.026 0.000 1.088 14 R CA 0.663 56.748 56.100 -0.026 0.000 0.984 14 R CB 0.023 30.311 30.300 -0.020 0.000 0.884 14 R HN 0.605 nan 8.270 nan 0.000 0.447 15 L N 0.663 121.870 121.223 -0.026 0.000 2.516 15 L HA 0.343 4.680 4.340 -0.005 0.000 0.267 15 L C -1.584 175.270 176.870 -0.026 0.000 0.957 15 L CA -0.349 54.475 54.840 -0.026 0.000 0.860 15 L CB 2.519 44.564 42.059 -0.024 0.000 1.265 15 L HN -0.082 nan 8.230 nan 0.000 0.403 16 T N 3.606 118.144 114.554 -0.027 0.000 2.824 16 T HA 0.554 4.901 4.350 -0.005 0.000 0.282 16 T C -1.049 173.639 174.700 -0.019 0.000 0.993 16 T CA -0.328 61.760 62.100 -0.021 0.000 0.967 16 T CB 2.255 71.108 68.868 -0.024 0.000 0.960 16 T HN 0.327 nan 8.240 nan 0.000 0.441 17 V N 3.311 123.214 119.914 -0.019 0.000 2.914 17 V HA 0.878 4.995 4.120 -0.005 0.000 0.314 17 V C -0.458 175.621 176.094 -0.024 0.000 1.084 17 V CA -0.519 61.762 62.300 -0.031 0.000 0.963 17 V CB 2.421 34.215 31.823 -0.047 0.000 1.025 17 V HN 1.105 nan 8.190 nan 0.000 0.432 18 T N 3.467 117.996 114.554 -0.043 0.000 2.885 18 T HA 0.751 5.098 4.350 -0.005 0.000 0.285 18 T C -1.050 173.599 174.700 -0.085 0.000 1.019 18 T CA -0.649 61.425 62.100 -0.043 0.000 1.010 18 T CB 1.611 70.461 68.868 -0.030 0.000 1.022 18 T HN 0.778 nan 8.240 nan 0.000 0.466 19 L N 2.537 123.714 121.223 -0.078 0.000 2.356 19 L HA 0.784 5.121 4.340 -0.005 0.000 0.277 19 L C -0.115 176.713 176.870 -0.069 0.000 0.996 19 L CA -0.034 54.749 54.840 -0.096 0.000 0.822 19 L CB 1.929 43.927 42.059 -0.101 0.000 1.256 19 L HN 1.168 nan 8.230 nan 0.000 0.413 20 T N 1.273 115.793 114.554 -0.056 0.000 2.930 20 T HA 0.994 5.341 4.350 -0.005 0.000 0.290 20 T C -0.146 174.565 174.700 0.019 0.000 1.052 20 T CA -0.214 61.900 62.100 0.025 0.000 1.017 20 T CB 1.783 70.770 68.868 0.199 0.000 1.137 20 T HN 0.903 nan 8.240 nan 0.000 0.511 21 G N -0.756 108.055 108.800 0.018 0.000 2.975 21 G HA2 0.625 4.582 3.960 -0.005 0.000 0.291 21 G HA3 0.625 4.582 3.960 -0.005 0.000 0.291 21 G C 0.848 175.731 174.900 -0.028 0.000 1.334 21 G CA -0.344 44.749 45.100 -0.012 0.000 0.843 21 G HN 1.034 nan 8.290 nan 0.000 0.548 22 A N -0.819 121.955 122.820 -0.076 0.000 2.076 22 A HA 0.124 4.441 4.320 -0.005 0.000 0.220 22 A C 2.461 180.008 177.584 -0.062 0.000 1.160 22 A CA 2.487 54.462 52.037 -0.104 0.000 0.653 22 A CB -0.915 17.972 19.000 -0.187 0.000 0.801 22 A HN 1.360 nan 8.150 nan 0.000 0.455 23 G N -0.303 108.469 108.800 -0.048 0.000 2.432 23 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.219 23 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.219 23 G C 1.458 176.315 174.900 -0.072 0.000 1.135 23 G CA 0.960 46.033 45.100 -0.046 0.000 0.767 23 G HN 0.527 nan 8.290 nan 0.000 0.550 24 I N 0.397 120.913 120.570 -0.091 0.000 2.830 24 I HA -0.032 4.135 4.170 -0.005 0.000 0.263 24 I C 1.993 177.954 176.117 -0.261 0.000 1.230 24 I CA 0.644 61.826 61.300 -0.198 0.000 1.480 24 I CB 0.268 38.150 38.000 -0.196 0.000 1.095 24 I HN 0.083 nan 8.210 nan 0.000 0.455 25 S N -0.666 114.995 115.700 -0.064 0.000 2.511 25 S HA -0.047 4.420 4.470 -0.005 0.000 0.214 25 S C 1.821 176.439 174.600 0.030 0.000 0.997 25 S CA 0.829 59.069 58.200 0.068 0.000 0.908 25 S CB 0.063 63.303 63.200 0.067 0.000 0.803 25 S HN 0.625 nan 8.310 nan 0.000 0.504 26 T N 1.518 116.067 114.554 -0.008 0.000 2.737 26 T HA -0.072 4.275 4.350 -0.005 0.000 0.269 26 T C -0.950 173.754 174.700 0.007 0.000 1.040 26 T CA 1.319 63.419 62.100 -0.000 0.000 1.142 26 T CB -1.902 66.963 68.868 -0.005 0.000 0.861 26 T HN 0.263 nan 8.240 nan 0.000 0.456 27 P HA 0.148 nan 4.420 nan 0.000 0.230 27 P C 1.184 178.500 177.300 0.026 0.000 1.158 27 P CA 0.657 63.759 63.100 0.004 0.000 0.769 27 P CB -0.135 31.555 31.700 -0.016 0.000 0.807 28 S N -1.495 114.234 115.700 0.049 0.000 2.575 28 S HA 0.316 4.783 4.470 -0.005 0.000 0.215 28 S C 1.553 176.171 174.600 0.030 0.000 0.966 28 S CA 0.565 58.797 58.200 0.053 0.000 0.911 28 S CB -0.488 62.765 63.200 0.090 0.000 0.780 28 S HN 0.323 nan 8.310 nan 0.000 0.514 29 G N 1.585 110.400 108.800 0.024 0.000 2.141 29 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.231 29 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.231 29 G C -0.051 174.860 174.900 0.020 0.000 0.984 29 G CA -0.374 44.737 45.100 0.019 0.000 0.660 29 G HN 0.505 nan 8.290 nan 0.000 0.525 30 I N 1.712 122.294 120.570 0.020 0.000 2.330 30 I HA 0.316 4.483 4.170 -0.005 0.000 0.289 30 I C -2.158 173.972 176.117 0.022 0.000 1.001 30 I CA -2.397 58.916 61.300 0.020 0.000 1.193 30 I CB 1.773 39.778 38.000 0.009 0.000 1.345 30 I HN -0.164 nan 8.210 nan 0.000 0.461 31 P HA 0.046 nan 4.420 nan 0.000 0.268 31 P C -0.936 176.395 177.300 0.052 0.000 1.204 31 P CA -0.211 62.927 63.100 0.064 0.000 0.768 31 P CB 0.413 32.177 31.700 0.107 0.000 0.842 32 D N 1.752 122.176 120.400 0.040 0.000 2.440 32 D HA 0.054 4.691 4.640 -0.005 0.000 0.269 32 D C 0.724 177.117 176.300 0.156 0.000 1.249 32 D CA -0.145 53.856 54.000 0.000 0.000 1.055 32 D CB -0.094 40.703 40.800 -0.004 0.000 1.104 32 D HN 0.297 nan 8.370 nan 0.000 0.561 33 F N -1.924 118.037 119.950 0.019 0.000 2.512 33 F HA 0.088 4.613 4.527 -0.003 0.000 0.296 33 F C 1.379 177.187 175.800 0.012 0.000 1.110 33 F CA -0.173 57.839 58.000 0.020 0.000 1.446 33 F CB 0.353 39.364 39.000 0.018 0.000 1.092 33 F HN -0.059 nan 8.300 nan 0.000 0.554 34 R N 0.592 121.211 120.500 0.199 0.000 2.471 34 R HA 0.369 4.706 4.340 -0.005 0.000 0.292 34 R C 0.043 176.387 176.300 0.073 0.000 1.192 34 R CA -0.016 56.149 56.100 0.108 0.000 1.257 34 R CB 0.486 30.838 30.300 0.087 0.000 1.130 34 R HN 0.225 nan 8.270 nan 0.000 0.558 35 G N 2.280 111.118 108.800 0.064 0.000 3.394 35 G HA2 0.125 4.082 3.960 -0.005 0.000 0.132 35 G HA3 0.125 4.082 3.960 -0.005 0.000 0.132 35 G C -1.706 173.215 174.900 0.036 0.000 1.220 35 G CA -0.372 44.755 45.100 0.046 0.000 1.421 35 G HN 0.526 nan 8.290 nan 0.000 0.711 47 V N 0.721 120.150 119.914 -0.808 0.000 2.913 47 V HA 0.094 4.211 4.120 -0.005 0.000 0.260 47 V C 1.181 177.166 176.094 -0.182 0.000 1.098 47 V CA 1.180 62.986 62.300 -0.822 0.000 1.121 47 V CB -1.100 30.090 31.823 -1.056 0.000 0.714 47 V HN 0.486 nan 8.190 nan 0.000 0.487 48 F N 0.363 120.379 119.950 0.109 0.000 2.645 48 F HA 0.410 4.935 4.527 -0.003 0.000 0.300 48 F C 0.645 176.816 175.800 0.618 0.000 1.115 48 F CA -0.688 57.550 58.000 0.397 0.000 1.355 48 F CB -0.169 39.039 39.000 0.347 0.000 1.026 48 F HN 0.146 nan 8.300 nan 0.000 0.536 49 D N 0.249 120.960 120.400 0.519 0.000 2.210 49 D HA 0.095 4.732 4.640 -0.005 0.000 0.249 49 D C 1.464 177.935 176.300 0.285 0.000 1.078 49 D CA -0.136 54.110 54.000 0.410 0.000 0.875 49 D CB 1.645 42.584 40.800 0.232 0.000 1.175 49 D HN -0.024 nan 8.370 nan 0.000 0.440 50 I N 2.197 122.858 120.570 0.152 0.000 2.264 50 I HA -0.261 3.906 4.170 -0.005 0.000 0.248 50 I C 1.319 177.344 176.117 -0.153 0.000 1.111 50 I CA 1.617 62.780 61.300 -0.227 0.000 1.382 50 I CB -0.002 37.949 38.000 -0.083 0.000 1.060 50 I HN 0.283 nan 8.210 nan 0.000 0.418 51 D N -0.573 119.867 120.400 0.067 0.000 2.178 51 D HA -0.210 4.427 4.640 -0.005 0.000 0.202 51 D C 2.009 178.345 176.300 0.060 0.000 0.974 51 D CA 1.164 55.224 54.000 0.099 0.000 0.841 51 D CB -0.394 40.472 40.800 0.110 0.000 0.953 51 D HN 0.424 nan 8.370 nan 0.000 0.478 52 F N 0.339 120.286 119.950 -0.005 0.000 2.113 52 F HA -0.136 4.388 4.527 -0.005 0.000 0.297 52 F C 2.069 177.840 175.800 -0.047 0.000 1.103 52 F CA 0.864 58.887 58.000 0.038 0.000 1.248 52 F CB -0.292 38.753 39.000 0.075 0.000 0.999 52 F HN -0.120 nan 8.300 nan 0.000 0.475 53 F N -0.039 119.825 119.950 -0.144 0.000 2.095 53 F HA -0.253 4.271 4.527 -0.004 0.000 0.298 53 F C 1.891 177.416 175.800 -0.459 0.000 1.104 53 F CA 1.769 59.499 58.000 -0.451 0.000 1.232 53 F CB -0.946 37.333 39.000 -1.201 0.000 0.987 53 F HN 0.006 nan 8.300 nan 0.000 0.475 54 Y N 0.109 120.186 120.300 -0.371 0.000 2.263 54 Y HA -0.101 4.446 4.550 -0.005 0.000 0.292 54 Y C 2.821 178.451 175.900 -0.449 0.000 1.130 54 Y CA 1.183 59.051 58.100 -0.388 0.000 1.179 54 Y CB -1.315 37.038 38.460 -0.179 0.000 0.998 54 Y HN 0.032 nan 8.280 nan 0.000 0.532 55 S N -1.478 114.008 115.700 -0.357 0.000 2.387 55 S HA -0.087 4.380 4.470 -0.005 0.000 0.226 55 S C 0.352 174.360 174.600 -0.986 0.000 1.026 55 S CA 1.056 58.861 58.200 -0.658 0.000 0.972 55 S CB -0.178 62.578 63.200 -0.741 0.000 0.814 55 S HN 0.473 nan 8.310 nan 0.000 0.477 56 H N -0.257 118.468 119.070 -0.574 0.000 2.597 56 H HA 0.230 4.782 4.556 -0.005 0.000 0.225 56 H C -2.300 172.731 175.328 -0.494 0.000 1.422 56 H CA -1.490 54.215 56.048 -0.573 0.000 1.335 56 H CB 0.552 29.798 29.762 -0.860 0.000 1.783 56 H HN 0.248 nan 8.280 nan 0.000 0.513 57 P HA -0.168 nan 4.420 nan 0.000 0.220 57 P C 1.522 178.877 177.300 0.090 0.000 1.148 57 P CA 1.114 63.981 63.100 -0.389 0.000 0.803 57 P CB 0.486 31.906 31.700 -0.466 0.000 0.782 58 E N 0.619 120.876 120.200 0.095 0.000 2.150 58 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 58 E C 1.484 178.208 176.600 0.207 0.000 0.985 58 E CA 1.130 57.639 56.400 0.183 0.000 0.814 58 E CB -0.731 29.026 29.700 0.095 0.000 0.752 58 E HN 0.203 nan 8.360 nan 0.000 0.466 59 E N 0.647 120.948 120.200 0.169 0.000 2.072 59 E HA -0.082 4.265 4.350 -0.005 0.000 0.190 59 E C 1.896 178.700 176.600 0.340 0.000 0.982 59 E CA 0.629 57.170 56.400 0.235 0.000 0.803 59 E CB -0.687 29.163 29.700 0.251 0.000 0.755 59 E HN 0.353 nan 8.360 nan 0.000 0.453 60 F N 0.818 120.928 119.950 0.267 0.000 2.126 60 F HA -0.282 4.242 4.527 -0.006 0.000 0.299 60 F C 2.020 177.848 175.800 0.046 0.000 1.096 60 F CA 1.448 59.565 58.000 0.193 0.000 1.255 60 F CB -0.312 38.787 39.000 0.165 0.000 0.997 60 F HN -0.034 nan 8.300 nan 0.000 0.479 61 Y N 0.277 120.760 120.300 0.304 0.000 2.263 61 Y HA -0.066 4.481 4.550 -0.005 0.000 0.292 61 Y C 2.725 178.634 175.900 0.015 0.000 1.130 61 Y CA 1.487 59.678 58.100 0.153 0.000 1.179 61 Y CB -0.920 37.718 38.460 0.296 0.000 0.998 61 Y HN 0.029 nan 8.280 nan 0.000 0.532 62 R N -0.137 120.481 120.500 0.196 0.000 2.094 62 R HA -0.260 4.077 4.340 -0.005 0.000 0.239 62 R C 2.248 178.550 176.300 0.003 0.000 1.137 62 R CA 2.110 58.271 56.100 0.103 0.000 0.943 62 R CB -0.881 29.486 30.300 0.112 0.000 0.850 62 R HN 0.361 nan 8.270 nan 0.000 0.433 63 F N 1.186 121.037 119.950 -0.166 0.000 2.126 63 F HA -0.183 4.340 4.527 -0.006 0.000 0.299 63 F C 2.139 177.693 175.800 -0.410 0.000 1.096 63 F CA 1.651 59.485 58.000 -0.276 0.000 1.255 63 F CB -0.533 38.249 39.000 -0.364 0.000 0.997 63 F HN 0.153 nan 8.300 nan 0.000 0.479 64 A N 0.973 123.421 122.820 -0.619 0.000 1.948 64 A HA -0.233 4.084 4.320 -0.005 0.000 0.220 64 A C 2.239 179.155 177.584 -1.113 0.000 1.177 64 A CA 1.889 53.303 52.037 -1.040 0.000 0.636 64 A CB -0.674 17.631 19.000 -1.159 0.000 0.815 64 A HN 0.445 nan 8.150 nan 0.000 0.449 65 K N -0.616 119.461 120.400 -0.538 0.000 2.103 65 K HA -0.157 4.160 4.320 -0.005 0.000 0.207 65 K C 2.086 178.588 176.600 -0.164 0.000 1.048 65 K CA 1.777 58.014 56.287 -0.084 0.000 0.930 65 K CB -0.508 32.027 32.500 0.057 0.000 0.716 65 K HN 0.712 nan 8.250 nan 0.000 0.444 66 E N 0.794 120.785 120.200 -0.348 0.000 2.127 66 E HA 0.039 4.386 4.350 -0.005 0.000 0.191 66 E C 2.015 178.350 176.600 -0.441 0.000 0.964 66 E CA 0.994 57.198 56.400 -0.327 0.000 0.832 66 E CB -0.505 29.009 29.700 -0.310 0.000 0.790 66 E HN 0.448 nan 8.360 nan 0.000 0.465 67 G N -1.084 107.205 108.800 -0.851 0.000 2.848 67 G HA2 0.337 4.294 3.960 -0.005 0.000 0.213 67 G HA3 0.337 4.294 3.960 -0.005 0.000 0.213 67 G C 1.466 176.107 174.900 -0.431 0.000 1.101 67 G CA 0.572 45.166 45.100 -0.842 0.000 0.778 67 G HN 0.370 nan 8.290 nan 0.000 0.536 68 I N -0.859 119.425 120.570 -0.476 0.000 3.570 68 I HA 0.236 4.403 4.170 -0.005 0.000 0.270 68 I C 1.853 177.977 176.117 0.011 0.000 1.162 68 I CA -0.042 61.158 61.300 -0.166 0.000 1.413 68 I CB 0.143 38.035 38.000 -0.180 0.000 1.437 68 I HN -0.072 nan 8.210 nan 0.000 0.457 69 F N 1.755 121.712 119.950 0.012 0.000 2.102 69 F HA -0.052 4.472 4.527 -0.006 0.000 0.298 69 F C -0.473 175.334 175.800 0.012 0.000 1.105 69 F CA 0.838 58.860 58.000 0.036 0.000 1.239 69 F CB -2.702 36.308 39.000 0.016 0.000 0.991 69 F HN 0.041 nan 8.300 nan 0.000 0.474 70 P HA -0.157 nan 4.420 nan 0.000 0.226 70 P C 1.644 178.980 177.300 0.060 0.000 1.146 70 P CA 1.254 64.398 63.100 0.073 0.000 0.773 70 P CB -0.408 31.300 31.700 0.014 0.000 0.772 71 M N -1.760 117.883 119.600 0.073 0.000 2.435 71 M HA -0.137 4.340 4.480 -0.005 0.000 0.262 71 M C 1.620 177.954 176.300 0.056 0.000 1.065 71 M CA 1.357 56.693 55.300 0.059 0.000 1.076 71 M CB -0.647 31.998 32.600 0.075 0.000 1.403 71 M HN 0.053 nan 8.290 nan 0.000 0.454 72 L N -0.603 120.667 121.223 0.079 0.000 2.156 72 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 72 L C 2.189 179.080 176.870 0.035 0.000 1.095 72 L CA 1.143 56.021 54.840 0.063 0.000 0.770 72 L CB -0.519 41.587 42.059 0.079 0.000 0.914 72 L HN 0.355 nan 8.230 nan 0.000 0.439 73 Q N 0.262 120.081 119.800 0.033 0.000 2.437 73 Q HA 0.028 4.365 4.340 -0.005 0.000 0.210 73 Q C 0.834 176.841 176.000 0.011 0.000 0.972 73 Q CA 0.362 56.177 55.803 0.020 0.000 0.903 73 Q CB -0.098 28.652 28.738 0.020 0.000 0.967 73 Q HN 0.453 nan 8.270 nan 0.000 0.486 74 A N 1.531 124.356 122.820 0.008 0.000 2.440 74 A HA 0.206 4.523 4.320 -0.005 0.000 0.251 74 A C -0.320 177.253 177.584 -0.019 0.000 1.089 74 A CA -0.097 51.939 52.037 -0.002 0.000 0.779 74 A CB 0.338 19.335 19.000 -0.005 0.000 1.022 74 A HN 0.073 nan 8.150 nan 0.000 0.492 75 K N 3.366 123.759 120.400 -0.011 0.000 2.164 75 K HA 0.471 4.788 4.320 -0.005 0.000 0.258 75 K C -2.667 173.921 176.600 -0.021 0.000 0.951 75 K CA -1.936 54.340 56.287 -0.018 0.000 0.844 75 K CB 1.386 33.887 32.500 0.001 0.000 1.099 75 K HN 0.482 nan 8.250 nan 0.000 0.435 76 P HA -0.053 nan 4.420 nan 0.000 0.269 76 P C -1.196 176.194 177.300 0.149 0.000 1.215 76 P CA -0.142 62.942 63.100 -0.027 0.000 0.780 76 P CB 0.416 32.065 31.700 -0.085 0.000 0.898 77 N N 1.062 119.980 118.700 0.364 0.000 2.741 77 N HA 0.213 4.950 4.740 -0.005 0.000 0.310 77 N C 0.752 176.319 175.510 0.095 0.000 1.295 77 N CA -0.849 52.290 53.050 0.148 0.000 0.893 77 N CB -0.339 38.192 38.487 0.074 0.000 1.247 77 N HN 0.100 nan 8.380 nan 0.000 0.596 78 L N -0.704 120.539 121.223 0.033 0.000 2.187 78 L HA 0.054 4.391 4.340 -0.005 0.000 0.213 78 L C 2.022 178.898 176.870 0.011 0.000 1.100 78 L CA 1.945 56.797 54.840 0.019 0.000 0.765 78 L CB -1.139 40.919 42.059 -0.001 0.000 0.904 78 L HN 0.809 nan 8.230 nan 0.000 0.437 79 A N -1.483 121.315 122.820 -0.036 0.000 1.872 79 A HA -0.205 4.112 4.320 -0.005 0.000 0.214 79 A C 2.067 179.641 177.584 -0.016 0.000 1.187 79 A CA 1.568 53.577 52.037 -0.047 0.000 0.614 79 A CB -0.919 18.004 19.000 -0.128 0.000 0.826 79 A HN 0.625 nan 8.150 nan 0.000 0.442 80 H N -0.902 118.184 119.070 0.028 0.000 2.352 80 H HA -0.107 4.445 4.556 -0.006 0.000 0.299 80 H C 2.056 177.425 175.328 0.069 0.000 1.097 80 H CA 1.576 57.652 56.048 0.047 0.000 1.311 80 H CB -0.110 29.627 29.762 -0.043 0.000 1.377 80 H HN 0.255 nan 8.280 nan 0.000 0.504 81 V N 0.664 120.678 119.914 0.166 0.000 2.343 81 V HA -0.224 3.893 4.120 -0.005 0.000 0.247 81 V C 2.380 178.520 176.094 0.077 0.000 1.051 81 V CA 1.557 63.917 62.300 0.100 0.000 1.036 81 V CB -0.541 31.320 31.823 0.064 0.000 0.654 81 V HN 0.291 nan 8.190 nan 0.000 0.451 82 L N -0.255 121.007 121.223 0.064 0.000 2.042 82 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 82 L C 2.154 179.070 176.870 0.077 0.000 1.076 82 L CA 1.925 56.796 54.840 0.050 0.000 0.749 82 L CB -0.529 41.551 42.059 0.035 0.000 0.893 82 L HN 0.214 nan 8.230 nan 0.000 0.432 83 L N -0.722 120.566 121.223 0.108 0.000 2.093 83 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 83 L C 2.697 179.617 176.870 0.082 0.000 1.085 83 L CA 1.011 55.914 54.840 0.106 0.000 0.755 83 L CB -1.024 41.114 42.059 0.132 0.000 0.904 83 L HN 0.395 nan 8.230 nan 0.000 0.435 84 A N 0.486 123.362 122.820 0.095 0.000 1.877 84 A HA -0.219 4.098 4.320 -0.005 0.000 0.216 84 A C 2.333 179.943 177.584 0.045 0.000 1.186 84 A CA 1.690 53.767 52.037 0.068 0.000 0.620 84 A CB -0.333 18.711 19.000 0.072 0.000 0.822 84 A HN 0.308 nan 8.150 nan 0.000 0.443 85 K N -0.387 120.039 120.400 0.044 0.000 2.097 85 K HA -0.005 4.312 4.320 -0.005 0.000 0.206 85 K C 1.847 178.462 176.600 0.026 0.000 1.049 85 K CA 1.255 57.559 56.287 0.028 0.000 0.933 85 K CB -0.343 32.170 32.500 0.022 0.000 0.717 85 K HN 0.462 nan 8.250 nan 0.000 0.442 86 L N 0.768 122.014 121.223 0.038 0.000 2.056 86 L HA -0.170 4.167 4.340 -0.005 0.000 0.207 86 L C 2.625 179.508 176.870 0.020 0.000 1.078 86 L CA 1.233 56.095 54.840 0.035 0.000 0.749 86 L CB -0.394 41.705 42.059 0.066 0.000 0.901 86 L HN 0.303 nan 8.230 nan 0.000 0.433 87 E N 0.685 120.898 120.200 0.022 0.000 2.058 87 E HA -0.300 4.047 4.350 -0.005 0.000 0.194 87 E C 2.065 178.668 176.600 0.005 0.000 0.997 87 E CA 1.673 58.079 56.400 0.009 0.000 0.801 87 E CB -0.012 29.693 29.700 0.008 0.000 0.746 87 E HN 0.555 nan 8.360 nan 0.000 0.450 88 E N 0.703 120.909 120.200 0.009 0.000 2.110 88 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 88 E C 1.548 178.148 176.600 0.001 0.000 0.988 88 E CA 1.215 57.618 56.400 0.005 0.000 0.804 88 E CB -0.099 29.607 29.700 0.009 0.000 0.745 88 E HN 0.152 nan 8.360 nan 0.000 0.458 89 K N -0.305 120.096 120.400 0.001 0.000 2.487 89 K HA 0.087 4.404 4.320 -0.005 0.000 0.192 89 K C 0.948 177.542 176.600 -0.010 0.000 1.027 89 K CA 0.441 56.725 56.287 -0.005 0.000 1.054 89 K CB 0.331 32.828 32.500 -0.005 0.000 0.824 89 K HN 0.391 nan 8.250 nan 0.000 0.510 90 G N 1.264 110.059 108.800 -0.009 0.000 2.143 90 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.249 90 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.249 90 G C 0.573 175.461 174.900 -0.019 0.000 0.981 90 G CA 0.046 45.138 45.100 -0.014 0.000 0.665 90 G HN 0.275 nan 8.290 nan 0.000 0.528 91 L N -0.044 121.168 121.223 -0.018 0.000 2.529 91 L HA 0.441 4.778 4.340 -0.005 0.000 0.223 91 L C 1.468 178.325 176.870 -0.022 0.000 1.113 91 L CA 0.663 55.486 54.840 -0.029 0.000 0.861 91 L CB 0.033 42.072 42.059 -0.035 0.000 1.012 91 L HN 0.597 nan 8.230 nan 0.000 0.461 92 I N -4.889 115.677 120.570 -0.007 0.000 2.730 92 I HA 0.403 4.570 4.170 -0.005 0.000 0.298 92 I C 0.654 176.763 176.117 -0.014 0.000 1.089 92 I CA -0.676 60.621 61.300 -0.005 0.000 1.041 92 I CB 2.226 40.234 38.000 0.014 0.000 1.235 92 I HN -0.229 nan 8.210 nan 0.000 0.423 93 E N 4.167 124.354 120.200 -0.021 0.000 2.140 93 E HA 0.438 4.785 4.350 -0.005 0.000 0.191 93 E C 0.230 176.810 176.600 -0.034 0.000 0.973 93 E CA 1.023 57.407 56.400 -0.026 0.000 0.829 93 E CB 0.424 30.106 29.700 -0.029 0.000 0.781 93 E HN 0.900 nan 8.360 nan 0.000 0.466 94 A N -0.860 121.933 122.820 -0.044 0.000 2.601 94 A HA 0.586 4.903 4.320 -0.005 0.000 0.291 94 A C -1.637 175.894 177.584 -0.089 0.000 1.075 94 A CA -0.598 51.401 52.037 -0.064 0.000 0.671 94 A CB 1.575 20.536 19.000 -0.066 0.000 1.277 94 A HN -0.039 nan 8.150 nan 0.000 0.417 95 V N 1.730 121.563 119.914 -0.135 0.000 2.347 95 V HA 0.391 4.508 4.120 -0.005 0.000 0.280 95 V C -0.368 175.601 176.094 -0.209 0.000 1.021 95 V CA -0.089 62.079 62.300 -0.220 0.000 0.847 95 V CB 0.955 32.529 31.823 -0.415 0.000 0.990 95 V HN 0.624 nan 8.190 nan 0.000 0.444 96 I N 4.217 124.679 120.570 -0.180 0.000 2.342 96 I HA 0.439 4.606 4.170 -0.005 0.000 0.291 96 I C 0.393 176.397 176.117 -0.187 0.000 1.010 96 I CA 0.304 61.502 61.300 -0.170 0.000 1.308 96 I CB 1.685 39.595 38.000 -0.149 0.000 1.400 96 I HN 0.579 nan 8.210 nan 0.000 0.488 97 T N 4.250 118.693 114.554 -0.184 0.000 2.893 97 T HA 0.291 4.638 4.350 -0.005 0.000 0.293 97 T C 0.274 174.849 174.700 -0.208 0.000 1.027 97 T CA -0.438 61.585 62.100 -0.129 0.000 0.988 97 T CB 1.598 70.472 68.868 0.011 0.000 1.043 97 T HN 0.656 nan 8.240 nan 0.000 0.461 98 Q N 1.703 121.397 119.800 -0.176 0.000 2.392 98 Q HA 0.188 4.525 4.340 -0.005 0.000 0.203 98 Q C 0.152 176.121 176.000 -0.052 0.000 0.917 98 Q CA -0.094 55.584 55.803 -0.208 0.000 0.939 98 Q CB 0.263 28.983 28.738 -0.030 0.000 1.063 98 Q HN 0.458 nan 8.270 nan 0.000 0.516 99 N N 1.269 119.944 118.700 -0.042 0.000 2.508 99 N HA 0.069 4.806 4.740 -0.005 0.000 0.264 99 N C 0.595 176.077 175.510 -0.046 0.000 1.216 99 N CA 0.225 53.247 53.050 -0.047 0.000 0.943 99 N CB 0.776 39.261 38.487 -0.004 0.000 1.113 99 N HN 0.245 nan 8.380 nan 0.000 0.447 100 I N -2.136 118.389 120.570 -0.076 0.000 4.009 100 I HA 0.264 4.431 4.170 -0.005 0.000 0.331 100 I C 0.160 176.269 176.117 -0.013 0.000 1.462 100 I CA -0.265 61.007 61.300 -0.047 0.000 1.117 100 I CB 0.126 38.080 38.000 -0.077 0.000 1.091 100 I HN 0.192 nan 8.210 nan 0.000 0.410 101 D N 0.702 121.086 120.400 -0.027 0.000 2.360 101 D HA -0.019 4.618 4.640 -0.005 0.000 0.210 101 D C 1.013 177.292 176.300 -0.035 0.000 1.047 101 D CA -0.147 53.841 54.000 -0.020 0.000 0.854 101 D CB 0.050 40.823 40.800 -0.045 0.000 0.936 101 D HN 0.167 nan 8.370 nan 0.000 0.514 102 R N -0.435 120.046 120.500 -0.033 0.000 3.953 102 R HA -0.176 4.161 4.340 -0.005 0.000 0.340 102 R C 0.979 177.210 176.300 -0.114 0.000 1.195 102 R CA 0.618 56.697 56.100 -0.035 0.000 0.929 102 R CB -2.627 27.668 30.300 -0.007 0.000 1.402 102 R HN 0.368 nan 8.270 nan 0.000 0.540 103 L N -0.313 120.765 121.223 -0.241 0.000 2.217 103 L HA -0.071 4.266 4.340 -0.005 0.000 0.211 103 L C 2.438 178.961 176.870 -0.578 0.000 1.107 103 L CA 1.013 55.539 54.840 -0.523 0.000 0.783 103 L CB -0.365 41.180 42.059 -0.857 0.000 0.919 103 L HN 0.274 nan 8.230 nan 0.000 0.442 104 H N -0.052 118.902 119.070 -0.193 0.000 2.357 104 H HA -0.147 4.404 4.556 -0.009 0.000 0.301 104 H C 2.251 177.548 175.328 -0.052 0.000 1.082 104 H CA 1.455 57.478 56.048 -0.041 0.000 1.342 104 H CB 0.038 29.815 29.762 0.025 0.000 1.389 104 H HN 0.385 nan 8.280 nan 0.000 0.511 105 Q N 0.475 120.315 119.800 0.068 0.000 2.079 105 Q HA -0.040 4.297 4.340 -0.005 0.000 0.200 105 Q C 2.409 178.401 176.000 -0.013 0.000 0.974 105 Q CA 0.866 56.685 55.803 0.026 0.000 0.840 105 Q CB -0.048 28.701 28.738 0.018 0.000 0.898 105 Q HN 0.297 nan 8.270 nan 0.000 0.430 106 R N -0.023 120.438 120.500 -0.066 0.000 2.152 106 R HA -0.045 4.292 4.340 -0.005 0.000 0.232 106 R C 1.910 178.175 176.300 -0.058 0.000 1.117 106 R CA 1.112 57.168 56.100 -0.074 0.000 0.981 106 R CB -0.260 29.973 30.300 -0.112 0.000 0.870 106 R HN 0.225 nan 8.270 nan 0.000 0.451 107 A N -0.331 122.454 122.820 -0.058 0.000 2.169 107 A HA 0.184 4.501 4.320 -0.005 0.000 0.212 107 A C 1.471 179.078 177.584 0.038 0.000 1.153 107 A CA 1.010 53.054 52.037 0.012 0.000 0.756 107 A CB 0.160 19.210 19.000 0.084 0.000 0.813 107 A HN 0.445 nan 8.150 nan 0.000 0.471 108 G N -1.470 107.349 108.800 0.031 0.000 2.184 108 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.206 108 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.206 108 G C 0.270 175.194 174.900 0.040 0.000 0.995 108 G CA 0.149 45.267 45.100 0.031 0.000 0.651 108 G HN 0.557 nan 8.290 nan 0.000 0.511 109 S N 0.802 116.540 115.700 0.063 0.000 2.549 109 S HA 0.459 4.926 4.470 -0.005 0.000 0.283 109 S C 1.240 175.855 174.600 0.026 0.000 1.320 109 S CA -0.003 58.228 58.200 0.052 0.000 1.058 109 S CB 1.576 64.823 63.200 0.078 0.000 0.882 109 S HN 0.308 nan 8.310 nan 0.000 0.498 110 K N 2.364 122.768 120.400 0.007 0.000 2.225 110 K HA 0.137 4.454 4.320 -0.005 0.000 0.204 110 K C 0.976 177.568 176.600 -0.014 0.000 1.047 110 K CA 0.754 57.040 56.287 -0.001 0.000 0.970 110 K CB -0.687 31.811 32.500 -0.003 0.000 0.939 110 K HN 0.533 nan 8.250 nan 0.000 0.472 111 K N 2.281 122.665 120.400 -0.026 0.000 2.184 111 K HA 0.442 4.759 4.320 -0.005 0.000 0.259 111 K C -0.478 176.084 176.600 -0.063 0.000 1.119 111 K CA -0.297 55.966 56.287 -0.039 0.000 0.991 111 K CB -0.187 32.290 32.500 -0.038 0.000 1.522 111 K HN -0.032 nan 8.250 nan 0.000 0.405 112 V N 3.302 123.179 119.914 -0.060 0.000 2.409 112 V HA 0.482 4.599 4.120 -0.005 0.000 0.291 112 V C -0.231 175.814 176.094 -0.081 0.000 1.020 112 V CA -0.837 61.411 62.300 -0.088 0.000 0.848 112 V CB 1.440 33.233 31.823 -0.050 0.000 0.990 112 V HN 0.738 nan 8.190 nan 0.000 0.430 113 I N 4.211 124.716 120.570 -0.108 0.000 2.306 113 I HA 0.331 4.498 4.170 -0.005 0.000 0.288 113 I C 0.370 176.409 176.117 -0.129 0.000 1.036 113 I CA -0.201 61.036 61.300 -0.105 0.000 1.221 113 I CB 1.067 39.000 38.000 -0.111 0.000 1.385 113 I HN 0.623 nan 8.210 nan 0.000 0.472 114 E N 6.814 126.949 120.200 -0.108 0.000 1.941 114 E HA 0.158 4.505 4.350 -0.005 0.000 0.275 114 E C 0.863 177.352 176.600 -0.186 0.000 1.113 114 E CA -0.207 56.118 56.400 -0.126 0.000 0.878 114 E CB 0.972 30.633 29.700 -0.065 0.000 1.070 114 E HN 0.658 nan 8.360 nan 0.000 0.399 115 L N 1.843 122.854 121.223 -0.352 0.000 2.127 115 L HA -0.195 4.142 4.340 -0.005 0.000 0.211 115 L C 1.014 177.645 176.870 -0.399 0.000 1.089 115 L CA 1.494 56.022 54.840 -0.520 0.000 0.757 115 L CB -0.168 41.293 42.059 -0.997 0.000 0.899 115 L HN 0.642 nan 8.230 nan 0.000 0.434 116 Y N -0.951 119.286 120.300 -0.106 0.000 2.716 116 Y HA 0.406 4.954 4.550 -0.004 0.000 0.260 116 Y C 1.335 177.159 175.900 -0.127 0.000 1.141 116 Y CA -0.352 57.664 58.100 -0.140 0.000 1.168 116 Y CB 0.392 38.720 38.460 -0.221 0.000 1.189 116 Y HN 0.208 nan 8.280 nan 0.000 0.549 117 G N 2.490 111.303 108.800 0.022 0.000 2.562 117 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.250 117 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.250 117 G C -0.702 174.191 174.900 -0.011 0.000 1.269 117 G CA 0.069 45.171 45.100 0.003 0.000 0.919 117 G HN 0.689 nan 8.290 nan 0.000 0.574 118 N N -3.153 115.538 118.700 -0.015 0.000 2.927 118 N HA 0.550 5.287 4.740 -0.005 0.000 0.248 118 N C 0.234 175.737 175.510 -0.011 0.000 1.443 118 N CA 0.178 53.225 53.050 -0.005 0.000 0.870 118 N CB 1.374 39.871 38.487 0.016 0.000 1.444 118 N HN 1.608 nan 8.380 nan 0.000 0.519 119 V N -3.607 116.339 119.914 0.054 0.000 3.596 119 V HA 0.347 4.464 4.120 -0.005 0.000 0.289 119 V C 0.812 177.067 176.094 0.268 0.000 1.336 119 V CA 0.501 62.876 62.300 0.125 0.000 1.137 119 V CB -0.690 31.289 31.823 0.259 0.000 0.966 119 V HN 0.731 nan 8.190 nan 0.000 0.428 120 E N 0.926 121.242 120.200 0.193 0.000 2.318 120 E HA 0.100 4.447 4.350 -0.005 0.000 0.193 120 E C 0.275 177.069 176.600 0.323 0.000 0.998 120 E CA 0.343 56.911 56.400 0.279 0.000 0.859 120 E CB 0.325 30.125 29.700 0.166 0.000 0.812 120 E HN 0.768 nan 8.360 nan 0.000 0.492 121 E N -0.254 120.018 120.200 0.120 0.000 2.179 121 E HA 0.393 4.740 4.350 -0.005 0.000 0.275 121 E C -1.255 175.307 176.600 -0.064 0.000 0.945 121 E CA -0.341 56.146 56.400 0.145 0.000 0.792 121 E CB 1.380 31.140 29.700 0.101 0.000 1.125 121 E HN -0.007 nan 8.360 nan 0.000 0.397 122 Y N 0.783 121.267 120.300 0.307 0.000 2.609 122 Y HA 0.481 5.028 4.550 -0.005 0.000 0.342 122 Y C -0.850 175.315 175.900 0.442 0.000 1.058 122 Y CA -1.012 57.285 58.100 0.328 0.000 1.055 122 Y CB 1.692 40.347 38.460 0.325 0.000 1.292 122 Y HN 0.514 nan 8.280 nan 0.000 0.476 123 Y N -1.704 118.837 120.300 0.400 0.000 2.624 123 Y HA 0.544 5.091 4.550 -0.006 0.000 0.334 123 Y C -1.025 175.080 175.900 0.340 0.000 1.155 123 Y CA -2.130 56.189 58.100 0.364 0.000 1.046 123 Y CB 0.328 38.920 38.460 0.220 0.000 1.316 123 Y HN 0.789 nan 8.280 nan 0.000 0.457 124 C N 3.176 122.769 119.300 0.489 0.000 2.648 124 C HA 0.150 4.607 4.460 -0.005 0.000 0.415 124 C C 1.983 177.173 174.990 0.333 0.000 1.366 124 C CA 0.468 59.683 59.018 0.327 0.000 1.756 124 C CB -0.162 27.768 27.740 0.316 0.000 2.549 124 C HN 0.962 nan 8.230 nan 0.000 0.597 125 V N 6.179 126.222 119.914 0.214 0.000 2.392 125 V HA -0.139 3.978 4.120 -0.005 0.000 0.249 125 V C 2.453 178.683 176.094 0.226 0.000 1.059 125 V CA 2.703 65.147 62.300 0.240 0.000 1.051 125 V CB -0.649 31.324 31.823 0.250 0.000 0.658 125 V HN 1.009 nan 8.190 nan 0.000 0.455 126 R N 0.678 121.280 120.500 0.170 0.000 2.052 126 R HA -0.051 4.286 4.340 -0.005 0.000 0.224 126 R C 2.303 178.685 176.300 0.136 0.000 1.165 126 R CA 2.496 58.669 56.100 0.122 0.000 0.939 126 R CB -1.388 28.962 30.300 0.084 0.000 0.834 126 R HN 0.710 nan 8.270 nan 0.000 0.435 127 C N -0.173 119.216 119.300 0.149 0.000 2.594 127 C HA 0.416 4.873 4.460 -0.005 0.000 0.265 127 C C 0.315 175.396 174.990 0.153 0.000 1.351 127 C CA 0.134 59.230 59.018 0.129 0.000 1.744 127 C CB -0.712 27.096 27.740 0.113 0.000 1.890 127 C HN 0.725 nan 8.230 nan 0.000 0.551 128 E N -0.154 120.192 120.200 0.243 0.000 3.413 128 E HA -0.257 4.090 4.350 -0.005 0.000 0.300 128 E C 0.161 176.902 176.600 0.235 0.000 0.891 128 E CA 0.849 57.413 56.400 0.273 0.000 1.050 128 E CB -1.379 28.367 29.700 0.077 0.000 1.534 128 E HN 0.869 nan 8.360 nan 0.000 0.436 129 K N 2.146 122.695 120.400 0.248 0.000 2.472 129 K HA 0.048 4.365 4.320 -0.005 0.000 0.280 129 K C -0.204 176.544 176.600 0.248 0.000 1.028 129 K CA 0.418 56.815 56.287 0.183 0.000 1.045 129 K CB 0.509 33.125 32.500 0.193 0.000 0.902 129 K HN -0.032 nan 8.250 nan 0.000 0.478 130 K N 3.260 123.709 120.400 0.083 0.000 2.298 130 K HA 0.134 4.451 4.320 -0.005 0.000 0.280 130 K C -1.020 175.525 176.600 -0.091 0.000 1.032 130 K CA -0.037 56.326 56.287 0.127 0.000 0.958 130 K CB 0.563 33.103 32.500 0.067 0.000 0.978 130 K HN 0.390 nan 8.250 nan 0.000 0.472 131 Y N -0.289 120.155 120.300 0.240 0.000 2.545 131 Y HA 0.187 4.734 4.550 -0.005 0.000 0.348 131 Y C 0.612 176.661 175.900 0.248 0.000 1.002 131 Y CA -0.914 57.302 58.100 0.192 0.000 1.039 131 Y CB 2.082 40.638 38.460 0.160 0.000 1.271 131 Y HN 0.632 nan 8.280 nan 0.000 0.467 132 T N -2.031 112.694 114.554 0.285 0.000 2.874 132 T HA 0.190 4.537 4.350 -0.005 0.000 0.281 132 T C 1.043 175.839 174.700 0.160 0.000 0.994 132 T CA -0.444 61.805 62.100 0.249 0.000 1.015 132 T CB 1.373 70.316 68.868 0.123 0.000 1.028 132 T HN 0.592 nan 8.240 nan 0.000 0.523 133 V N 1.250 121.288 119.914 0.206 0.000 2.324 133 V HA -0.173 3.944 4.120 -0.005 0.000 0.250 133 V C 2.428 178.345 176.094 -0.294 0.000 1.060 133 V CA 2.357 64.644 62.300 -0.023 0.000 1.042 133 V CB -0.881 31.097 31.823 0.258 0.000 0.650 133 V HN 0.992 nan 8.190 nan 0.000 0.450 134 E N -0.815 119.295 120.200 -0.150 0.000 2.208 134 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 134 E C 1.896 178.393 176.600 -0.172 0.000 0.988 134 E CA 1.117 57.404 56.400 -0.188 0.000 0.828 134 E CB -0.194 29.450 29.700 -0.093 0.000 0.763 134 E HN 0.644 nan 8.360 nan 0.000 0.478 135 D N 0.700 121.046 120.400 -0.090 0.000 2.106 135 D HA -0.156 4.481 4.640 -0.005 0.000 0.191 135 D C 2.096 178.305 176.300 -0.153 0.000 0.997 135 D CA 1.014 54.995 54.000 -0.031 0.000 0.834 135 D CB -0.319 40.581 40.800 0.168 0.000 0.956 135 D HN 0.014 nan 8.370 nan 0.000 0.448 136 V N 1.223 120.962 119.914 -0.291 0.000 2.343 136 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 136 V C 2.542 178.376 176.094 -0.432 0.000 1.051 136 V CA 1.106 63.145 62.300 -0.435 0.000 1.036 136 V CB -0.400 31.027 31.823 -0.660 0.000 0.654 136 V HN 0.199 nan 8.190 nan 0.000 0.451 137 I N 0.550 120.771 120.570 -0.583 0.000 2.163 137 I HA -0.283 3.884 4.170 -0.005 0.000 0.243 137 I C 2.921 178.894 176.117 -0.241 0.000 1.085 137 I CA 2.161 63.153 61.300 -0.513 0.000 1.347 137 I CB -0.768 36.894 38.000 -0.563 0.000 1.044 137 I HN 0.379 nan 8.210 nan 0.000 0.408 138 K N 1.329 121.614 120.400 -0.192 0.000 2.026 138 K HA -0.210 4.107 4.320 -0.005 0.000 0.208 138 K C 2.046 178.585 176.600 -0.101 0.000 1.048 138 K CA 1.818 58.038 56.287 -0.112 0.000 0.929 138 K CB -0.929 31.523 32.500 -0.079 0.000 0.713 138 K HN 0.358 nan 8.250 nan 0.000 0.439 139 K N 0.044 120.367 120.400 -0.129 0.000 2.074 139 K HA -0.010 4.307 4.320 -0.005 0.000 0.209 139 K C 2.150 178.683 176.600 -0.111 0.000 1.048 139 K CA 1.551 57.761 56.287 -0.128 0.000 0.926 139 K CB -0.368 32.017 32.500 -0.193 0.000 0.713 139 K HN 0.328 nan 8.250 nan 0.000 0.444 140 L N 0.971 122.123 121.223 -0.119 0.000 2.456 140 L HA -0.137 4.200 4.340 -0.005 0.000 0.224 140 L C 1.732 178.590 176.870 -0.020 0.000 1.148 140 L CA 0.841 55.650 54.840 -0.052 0.000 0.825 140 L CB -0.301 41.764 42.059 0.010 0.000 0.937 140 L HN 0.226 nan 8.230 nan 0.000 0.450 141 E N -0.431 119.747 120.200 -0.036 0.000 2.285 141 E HA -0.118 4.229 4.350 -0.005 0.000 0.194 141 E C 2.015 178.605 176.600 -0.015 0.000 0.997 141 E CA 1.278 57.667 56.400 -0.020 0.000 0.845 141 E CB 0.154 29.838 29.700 -0.027 0.000 0.782 141 E HN 0.520 nan 8.360 nan 0.000 0.491 142 S N -1.179 114.507 115.700 -0.023 0.000 2.554 142 S HA 0.144 4.611 4.470 -0.005 0.000 0.227 142 S C 0.690 175.281 174.600 -0.016 0.000 1.050 142 S CA -0.531 57.659 58.200 -0.018 0.000 0.927 142 S CB 0.984 64.172 63.200 -0.020 0.000 0.859 142 S HN 0.002 nan 8.310 nan 0.000 0.494 143 S N 1.152 116.838 115.700 -0.023 0.000 2.599 143 S HA 0.421 4.888 4.470 -0.005 0.000 0.287 143 S C -0.046 174.550 174.600 -0.007 0.000 1.105 143 S CA -0.202 57.986 58.200 -0.020 0.000 0.899 143 S CB 1.626 64.803 63.200 -0.039 0.000 1.100 143 S HN 0.321 nan 8.310 nan 0.000 0.482 144 D N 1.340 121.747 120.400 0.011 0.000 2.224 144 D HA -0.041 4.596 4.640 -0.005 0.000 0.205 144 D C 0.912 177.254 176.300 0.070 0.000 0.965 144 D CA 1.180 55.207 54.000 0.046 0.000 0.852 144 D CB -0.466 40.362 40.800 0.046 0.000 0.947 144 D HN 0.429 nan 8.370 nan 0.000 0.494 145 V N -3.770 116.154 119.914 0.016 0.000 2.962 145 V HA 0.593 4.710 4.120 -0.005 0.000 0.313 145 V C -3.084 172.926 176.094 -0.140 0.000 1.099 145 V CA -2.401 59.895 62.300 -0.006 0.000 0.971 145 V CB 2.308 34.169 31.823 0.064 0.000 1.028 145 V HN -0.197 nan 8.190 nan 0.000 0.430 146 P HA 0.432 nan 4.420 nan 0.000 0.286 146 P C -1.407 175.764 177.300 -0.215 0.000 1.269 146 P CA -0.171 62.739 63.100 -0.316 0.000 0.787 146 P CB 1.334 32.736 31.700 -0.496 0.000 0.920 147 L N 3.342 124.450 121.223 -0.190 0.000 2.365 147 L HA 0.283 4.620 4.340 -0.005 0.000 0.273 147 L C 0.728 177.510 176.870 -0.147 0.000 1.000 147 L CA -1.058 53.712 54.840 -0.117 0.000 0.819 147 L CB 1.456 43.481 42.059 -0.057 0.000 1.284 147 L HN 0.541 nan 8.230 nan 0.000 0.418 148 C N 2.750 122.006 119.300 -0.074 0.000 2.597 148 C HA -0.009 4.448 4.460 -0.005 0.000 0.412 148 C C 1.784 176.831 174.990 0.094 0.000 1.348 148 C CA -0.168 58.874 59.018 0.041 0.000 1.769 148 C CB -0.186 27.635 27.740 0.136 0.000 2.641 148 C HN 0.814 nan 8.230 nan 0.000 0.612 149 D N 2.085 122.616 120.400 0.218 0.000 2.347 149 D HA -0.036 4.601 4.640 -0.005 0.000 0.213 149 D C 1.059 177.429 176.300 0.116 0.000 0.985 149 D CA 1.094 55.185 54.000 0.152 0.000 0.879 149 D CB 0.173 41.084 40.800 0.185 0.000 0.919 149 D HN 0.678 nan 8.370 nan 0.000 0.526 150 D N -0.349 120.132 120.400 0.135 0.000 2.320 150 D HA -0.043 4.594 4.640 -0.005 0.000 0.228 150 D C 1.965 178.310 176.300 0.075 0.000 0.978 150 D CA 0.708 54.766 54.000 0.096 0.000 0.905 150 D CB -0.050 40.812 40.800 0.103 0.000 1.051 150 D HN 0.273 nan 8.370 nan 0.000 0.471 151 C N -0.706 118.643 119.300 0.082 0.000 3.104 151 C HA 0.454 4.911 4.460 -0.005 0.000 0.284 151 C C 0.826 175.845 174.990 0.048 0.000 1.326 151 C CA -0.608 58.446 59.018 0.061 0.000 1.725 151 C CB -1.210 26.570 27.740 0.066 0.000 2.156 151 C HN 0.277 nan 8.230 nan 0.000 0.638 152 N N 1.007 119.735 118.700 0.048 0.000 2.713 152 N HA -0.175 4.562 4.740 -0.005 0.000 0.251 152 N C 0.022 175.546 175.510 0.023 0.000 1.117 152 N CA 1.042 54.109 53.050 0.028 0.000 0.770 152 N CB -1.286 37.211 38.487 0.017 0.000 1.137 152 N HN 0.770 nan 8.380 nan 0.000 0.566 153 S N -0.545 115.180 115.700 0.041 0.000 2.655 153 S HA 0.428 4.895 4.470 -0.005 0.000 0.265 153 S C 0.081 174.709 174.600 0.047 0.000 1.240 153 S CA -0.746 57.481 58.200 0.044 0.000 0.986 153 S CB 1.042 64.281 63.200 0.065 0.000 0.985 153 S HN 0.337 nan 8.310 nan 0.000 0.562 154 L N 1.809 123.071 121.223 0.066 0.000 2.455 154 L HA 0.349 4.686 4.340 -0.005 0.000 0.272 154 L C -0.779 176.177 176.870 0.143 0.000 1.174 154 L CA 0.514 55.412 54.840 0.096 0.000 0.869 154 L CB -0.372 41.757 42.059 0.117 0.000 1.130 154 L HN 0.467 nan 8.230 nan 0.000 0.474 155 I N 5.730 126.368 120.570 0.112 0.000 2.365 155 I HA 0.403 4.570 4.170 -0.005 0.000 0.291 155 I C 0.149 176.502 176.117 0.394 0.000 1.004 155 I CA -0.293 61.086 61.300 0.133 0.000 1.311 155 I CB 0.691 38.622 38.000 -0.115 0.000 1.401 155 I HN 0.699 nan 8.210 nan 0.000 0.491 156 R N 7.100 127.742 120.500 0.235 0.000 2.807 156 R HA 0.681 5.018 4.340 -0.005 0.000 0.276 156 R C -2.996 173.282 176.300 -0.037 0.000 0.979 156 R CA -2.035 54.121 56.100 0.094 0.000 0.928 156 R CB 1.403 31.462 30.300 -0.402 0.000 1.191 156 R HN 0.175 nan 8.270 nan 0.000 0.471 157 P HA 0.014 nan 4.420 nan 0.000 0.274 157 P C -0.837 176.297 177.300 -0.278 0.000 1.231 157 P CA -0.395 62.410 63.100 -0.492 0.000 0.790 157 P CB 0.652 32.145 31.700 -0.344 0.000 0.951 158 N N 2.067 120.677 118.700 -0.151 0.000 3.111 158 N HA 0.102 4.839 4.740 -0.005 0.000 0.302 158 N C 0.036 175.556 175.510 0.016 0.000 1.317 158 N CA -0.331 52.809 53.050 0.150 0.000 1.151 158 N CB -1.258 37.356 38.487 0.213 0.000 1.456 158 N HN 0.352 nan 8.380 nan 0.000 0.547 159 I N -2.903 117.618 120.570 -0.082 0.000 2.863 159 I HA 0.537 4.704 4.170 -0.005 0.000 0.311 159 I C -0.340 175.732 176.117 -0.076 0.000 1.026 159 I CA -1.261 59.959 61.300 -0.133 0.000 1.077 159 I CB 1.488 39.315 38.000 -0.289 0.000 1.262 159 I HN -0.329 nan 8.210 nan 0.000 0.461 160 V N 3.764 123.638 119.914 -0.066 0.000 2.408 160 V HA 0.260 4.377 4.120 -0.005 0.000 0.267 160 V C -0.079 175.894 176.094 -0.203 0.000 1.047 160 V CA 0.035 62.313 62.300 -0.036 0.000 0.937 160 V CB 0.172 32.002 31.823 0.012 0.000 0.999 160 V HN 0.445 nan 8.190 nan 0.000 0.472 161 F N 3.659 123.516 119.950 -0.154 0.000 2.380 161 F HA 0.479 5.004 4.527 -0.004 0.000 0.325 161 F C 0.556 176.265 175.800 -0.151 0.000 1.136 161 F CA -0.409 57.524 58.000 -0.112 0.000 1.171 161 F CB 0.606 39.560 39.000 -0.076 0.000 1.230 161 F HN 0.318 nan 8.300 nan 0.000 0.554 162 F N 1.168 121.222 119.950 0.173 0.000 2.607 162 F HA 0.299 4.823 4.527 -0.005 0.000 0.374 162 F C 1.262 177.129 175.800 0.112 0.000 1.104 162 F CA 1.163 59.213 58.000 0.084 0.000 1.296 162 F CB -0.182 38.864 39.000 0.077 0.000 1.085 162 F HN 0.662 nan 8.300 nan 0.000 0.584 163 G N 1.413 110.363 108.800 0.249 0.000 2.194 163 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.236 163 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.236 163 G C -0.013 174.974 174.900 0.144 0.000 0.987 163 G CA -0.259 44.950 45.100 0.181 0.000 0.635 163 G HN 0.576 nan 8.290 nan 0.000 0.520 164 E N 0.598 120.878 120.200 0.133 0.000 2.248 164 E HA 0.481 4.828 4.350 -0.005 0.000 0.272 164 E C -0.359 176.300 176.600 0.098 0.000 1.008 164 E CA -0.970 55.502 56.400 0.120 0.000 0.856 164 E CB 0.653 30.435 29.700 0.137 0.000 1.120 164 E HN 0.195 nan 8.360 nan 0.000 0.397 165 N N 0.967 119.726 118.700 0.098 0.000 2.503 165 N HA 0.166 4.903 4.740 -0.005 0.000 0.267 165 N C -0.561 175.006 175.510 0.094 0.000 1.214 165 N CA -0.311 52.794 53.050 0.091 0.000 0.959 165 N CB 0.384 38.918 38.487 0.079 0.000 1.142 165 N HN 0.238 nan 8.380 nan 0.000 0.455 166 L N 2.311 123.596 121.223 0.103 0.000 2.466 166 L HA 0.315 4.652 4.340 -0.005 0.000 0.257 166 L C -1.623 175.289 176.870 0.070 0.000 1.189 166 L CA -1.263 53.643 54.840 0.110 0.000 0.813 166 L CB -0.272 41.860 42.059 0.122 0.000 1.118 166 L HN 0.511 nan 8.230 nan 0.000 0.471 167 P HA 0.063 nan 4.420 nan 0.000 0.267 167 P C 0.051 177.360 177.300 0.015 0.000 1.209 167 P CA 0.046 63.161 63.100 0.025 0.000 0.763 167 P CB 0.673 32.379 31.700 0.010 0.000 0.816 168 Q N 3.283 123.092 119.800 0.014 0.000 2.096 168 Q HA -0.219 4.118 4.340 -0.005 0.000 0.204 168 Q C 1.461 177.460 176.000 -0.002 0.000 0.982 168 Q CA 2.264 58.073 55.803 0.011 0.000 0.850 168 Q CB -1.143 27.601 28.738 0.011 0.000 0.901 168 Q HN 0.503 nan 8.270 nan 0.000 0.422 169 D N -0.391 120.004 120.400 -0.008 0.000 2.123 169 D HA 0.090 4.727 4.640 -0.005 0.000 0.200 169 D C 2.205 178.489 176.300 -0.026 0.000 0.976 169 D CA 1.541 55.532 54.000 -0.016 0.000 0.831 169 D CB -0.443 40.347 40.800 -0.017 0.000 0.974 169 D HN 0.575 nan 8.370 nan 0.000 0.469 170 A N 0.907 123.708 122.820 -0.032 0.000 1.883 170 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 170 A C 2.146 179.695 177.584 -0.059 0.000 1.186 170 A CA 1.123 53.128 52.037 -0.053 0.000 0.624 170 A CB -0.773 18.188 19.000 -0.065 0.000 0.822 170 A HN 0.236 nan 8.150 nan 0.000 0.444 171 L N -0.039 121.158 121.223 -0.043 0.000 2.017 171 L HA -0.114 4.223 4.340 -0.005 0.000 0.208 171 L C 2.908 179.760 176.870 -0.030 0.000 1.073 171 L CA 2.815 57.632 54.840 -0.037 0.000 0.745 171 L CB -1.037 41.018 42.059 -0.006 0.000 0.894 171 L HN 0.449 nan 8.230 nan 0.000 0.432 172 R N -0.097 120.391 120.500 -0.020 0.000 2.105 172 R HA -0.202 4.135 4.340 -0.005 0.000 0.239 172 R C 2.202 178.485 176.300 -0.027 0.000 1.135 172 R CA 1.880 57.969 56.100 -0.018 0.000 0.967 172 R CB -1.572 28.721 30.300 -0.012 0.000 0.861 172 R HN 0.711 nan 8.270 nan 0.000 0.442 173 E N -0.452 119.728 120.200 -0.035 0.000 2.072 173 E HA -0.070 4.277 4.350 -0.005 0.000 0.191 173 E C 2.389 178.959 176.600 -0.051 0.000 0.985 173 E CA 0.965 57.341 56.400 -0.040 0.000 0.801 173 E CB -0.222 29.452 29.700 -0.044 0.000 0.750 173 E HN 0.605 nan 8.360 nan 0.000 0.452 174 A N 1.034 123.817 122.820 -0.062 0.000 1.877 174 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 174 A C 2.139 179.683 177.584 -0.066 0.000 1.186 174 A CA 1.226 53.216 52.037 -0.077 0.000 0.620 174 A CB -0.619 18.321 19.000 -0.100 0.000 0.822 174 A HN 0.289 nan 8.150 nan 0.000 0.443 175 I N -0.288 120.251 120.570 -0.052 0.000 2.163 175 I HA -0.234 3.933 4.170 -0.005 0.000 0.243 175 I C 2.701 178.796 176.117 -0.037 0.000 1.085 175 I CA 1.283 62.558 61.300 -0.041 0.000 1.347 175 I CB -0.633 37.353 38.000 -0.024 0.000 1.044 175 I HN 0.409 nan 8.210 nan 0.000 0.408 176 G N 0.672 109.452 108.800 -0.033 0.000 2.408 176 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.217 176 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.217 176 G C 1.716 176.596 174.900 -0.033 0.000 1.150 176 G CA 0.397 45.480 45.100 -0.028 0.000 0.776 176 G HN 0.256 nan 8.290 nan 0.000 0.542 177 L N 0.604 121.803 121.223 -0.040 0.000 2.109 177 L HA -0.025 4.312 4.340 -0.005 0.000 0.207 177 L C 3.162 180.005 176.870 -0.045 0.000 1.086 177 L CA 0.940 55.755 54.840 -0.042 0.000 0.760 177 L CB -0.253 41.776 42.059 -0.050 0.000 0.910 177 L HN 0.180 nan 8.230 nan 0.000 0.437 178 S N -0.210 115.459 115.700 -0.053 0.000 2.368 178 S HA -0.175 4.292 4.470 -0.005 0.000 0.224 178 S C 2.182 176.754 174.600 -0.047 0.000 1.029 178 S CA 1.550 59.715 58.200 -0.059 0.000 0.988 178 S CB -0.243 62.910 63.200 -0.078 0.000 0.838 178 S HN 0.603 nan 8.310 nan 0.000 0.462 179 S N 1.892 117.569 115.700 -0.039 0.000 2.402 179 S HA -0.014 4.453 4.470 -0.005 0.000 0.229 179 S C 1.745 176.331 174.600 -0.024 0.000 1.021 179 S CA 0.652 58.834 58.200 -0.028 0.000 0.974 179 S CB -0.272 62.915 63.200 -0.022 0.000 0.800 179 S HN 0.403 nan 8.310 nan 0.000 0.484 180 R N 1.232 121.717 120.500 -0.025 0.000 2.210 180 R HA 0.373 4.710 4.340 -0.005 0.000 0.203 180 R C 0.928 177.215 176.300 -0.022 0.000 1.010 180 R CA 0.457 56.544 56.100 -0.021 0.000 1.008 180 R CB -0.286 30.001 30.300 -0.021 0.000 0.923 180 R HN 0.501 nan 8.270 nan 0.000 0.469 181 A N 1.239 124.043 122.820 -0.026 0.000 2.520 181 A HA 0.024 4.341 4.320 -0.005 0.000 0.245 181 A C 1.168 178.741 177.584 -0.020 0.000 1.072 181 A CA 0.237 52.259 52.037 -0.025 0.000 0.761 181 A CB 0.361 19.343 19.000 -0.029 0.000 1.004 181 A HN 0.376 nan 8.150 nan 0.000 0.499 182 S N 1.520 117.209 115.700 -0.018 0.000 2.527 182 S HA 0.232 4.699 4.470 -0.005 0.000 0.222 182 S C 0.155 174.749 174.600 -0.011 0.000 0.985 182 S CA 0.492 58.683 58.200 -0.015 0.000 0.921 182 S CB -0.298 62.892 63.200 -0.016 0.000 0.772 182 S HN 0.942 nan 8.310 nan 0.000 0.529 183 L N 1.371 122.586 121.223 -0.012 0.000 2.505 183 L HA 0.734 5.071 4.340 -0.005 0.000 0.266 183 L C -1.244 175.627 176.870 0.002 0.000 0.954 183 L CA -0.927 53.912 54.840 -0.001 0.000 0.852 183 L CB 2.136 44.190 42.059 -0.009 0.000 1.282 183 L HN 0.344 nan 8.230 nan 0.000 0.403 184 M N 6.282 125.888 119.600 0.010 0.000 2.294 184 M HA 0.706 5.183 4.480 -0.005 0.000 0.335 184 M C -1.832 174.488 176.300 0.034 0.000 1.079 184 M CA 0.085 55.385 55.300 0.000 0.000 0.982 184 M CB 1.364 33.946 32.600 -0.031 0.000 1.651 184 M HN 0.447 nan 8.290 nan 0.000 0.437 185 I N 5.505 126.100 120.570 0.042 0.000 2.382 185 I HA 0.441 4.608 4.170 -0.005 0.000 0.286 185 I C -0.958 175.158 176.117 -0.003 0.000 1.002 185 I CA -1.014 60.325 61.300 0.065 0.000 1.135 185 I CB 1.657 39.750 38.000 0.156 0.000 1.288 185 I HN 0.443 nan 8.210 nan 0.000 0.448 186 V N 7.574 127.471 119.914 -0.028 0.000 2.465 186 V HA 0.411 4.528 4.120 -0.005 0.000 0.279 186 V C -0.143 175.901 176.094 -0.083 0.000 1.045 186 V CA -0.428 61.843 62.300 -0.049 0.000 0.938 186 V CB 1.596 33.397 31.823 -0.036 0.000 0.986 186 V HN 0.414 nan 8.190 nan 0.000 0.467 187 L N 3.521 124.699 121.223 -0.074 0.000 2.381 187 L HA 0.754 5.091 4.340 -0.005 0.000 0.274 187 L C 0.740 177.573 176.870 -0.062 0.000 0.988 187 L CA 0.098 54.878 54.840 -0.101 0.000 0.824 187 L CB 1.684 43.688 42.059 -0.090 0.000 1.263 187 L HN 0.850 nan 8.230 nan 0.000 0.410 188 G N 1.574 110.332 108.800 -0.070 0.000 2.272 188 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.280 188 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.280 188 G C 0.013 174.897 174.900 -0.028 0.000 1.067 188 G CA 0.542 45.612 45.100 -0.050 0.000 0.902 188 G HN 0.705 nan 8.290 nan 0.000 0.500 189 S N -1.228 114.461 115.700 -0.018 0.000 2.536 189 S HA 0.722 5.189 4.470 -0.005 0.000 0.287 189 S C 1.314 175.926 174.600 0.020 0.000 1.101 189 S CA 0.674 58.874 58.200 -0.000 0.000 0.950 189 S CB 1.566 64.764 63.200 -0.004 0.000 1.056 189 S HN 1.379 nan 8.310 nan 0.000 0.481 190 S N 3.798 119.520 115.700 0.037 0.000 2.496 190 S HA 0.164 4.631 4.470 -0.005 0.000 0.224 190 S C 0.805 175.451 174.600 0.076 0.000 0.996 190 S CA 0.343 58.574 58.200 0.051 0.000 0.927 190 S CB -0.975 62.260 63.200 0.058 0.000 0.774 190 S HN 1.039 nan 8.310 nan 0.000 0.524 191 L N 0.240 121.509 121.223 0.075 0.000 3.548 191 L HA -0.142 4.195 4.340 -0.005 0.000 0.443 191 L C 0.753 177.674 176.870 0.084 0.000 1.286 191 L CA 0.287 55.184 54.840 0.095 0.000 0.863 191 L CB -2.079 40.119 42.059 0.232 0.000 1.734 191 L HN 0.481 nan 8.230 nan 0.000 0.873 192 V N -4.437 115.516 119.914 0.064 0.000 3.502 192 V HA 0.307 4.424 4.120 -0.005 0.000 0.288 192 V C 0.773 176.946 176.094 0.130 0.000 1.461 192 V CA 0.008 62.368 62.300 0.100 0.000 1.029 192 V CB 1.311 33.216 31.823 0.136 0.000 0.843 192 V HN 0.096 nan 8.190 nan 0.000 0.438 193 V N 2.195 122.164 119.914 0.092 0.000 2.364 193 V HA 0.466 4.583 4.120 -0.005 0.000 0.272 193 V C -0.326 175.792 176.094 0.040 0.000 1.036 193 V CA -0.529 61.890 62.300 0.199 0.000 0.880 193 V CB 0.287 32.263 31.823 0.255 0.000 0.991 193 V HN 0.411 nan 8.190 nan 0.000 0.460 194 Y N 6.936 127.352 120.300 0.194 0.000 2.304 194 Y HA 0.331 4.879 4.550 -0.003 0.000 0.327 194 Y C -0.815 175.193 175.900 0.180 0.000 1.209 194 Y CA -1.722 56.478 58.100 0.166 0.000 1.299 194 Y CB 0.853 39.394 38.460 0.134 0.000 1.249 194 Y HN 0.454 nan 8.280 nan 0.000 0.519 195 P HA 0.103 nan 4.420 nan 0.000 0.255 195 P C 0.690 177.999 177.300 0.016 0.000 1.248 195 P CA 0.712 63.929 63.100 0.195 0.000 0.807 195 P CB 0.275 32.073 31.700 0.163 0.000 1.150 196 A N 1.386 124.214 122.820 0.013 0.000 1.933 196 A HA -0.043 4.274 4.320 -0.005 0.000 0.218 196 A C 2.409 179.887 177.584 -0.176 0.000 1.175 196 A CA 1.803 53.784 52.037 -0.094 0.000 0.628 196 A CB -1.368 17.579 19.000 -0.089 0.000 0.814 196 A HN 0.239 nan 8.150 nan 0.000 0.444 197 A N -0.349 122.309 122.820 -0.270 0.000 2.024 197 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 197 A C 1.815 179.162 177.584 -0.395 0.000 1.164 197 A CA 1.644 53.479 52.037 -0.336 0.000 0.643 197 A CB -0.429 18.210 19.000 -0.601 0.000 0.806 197 A HN 0.658 nan 8.150 nan 0.000 0.451 198 E N -0.506 119.520 120.200 -0.291 0.000 2.478 198 E HA 0.080 4.427 4.350 -0.005 0.000 0.194 198 E C 1.562 178.009 176.600 -0.255 0.000 1.045 198 E CA -0.061 56.224 56.400 -0.193 0.000 0.868 198 E CB -0.101 29.646 29.700 0.078 0.000 0.885 198 E HN 0.671 nan 8.360 nan 0.000 0.505 199 L N 0.768 121.842 121.223 -0.248 0.000 2.017 199 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 199 L C -0.646 176.076 176.870 -0.248 0.000 1.073 199 L CA 1.311 56.029 54.840 -0.203 0.000 0.745 199 L CB -1.556 40.405 42.059 -0.163 0.000 0.894 199 L HN 0.079 nan 8.230 nan 0.000 0.432 200 P HA -0.190 nan 4.420 nan 0.000 0.218 200 P C 1.792 178.904 177.300 -0.313 0.000 1.148 200 P CA 1.117 64.025 63.100 -0.320 0.000 0.822 200 P CB 0.061 31.528 31.700 -0.388 0.000 0.784 201 L N -1.092 119.853 121.223 -0.463 0.000 2.093 201 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 201 L C 2.098 178.906 176.870 -0.104 0.000 1.085 201 L CA 1.608 56.306 54.840 -0.236 0.000 0.755 201 L CB -0.970 40.980 42.059 -0.182 0.000 0.904 201 L HN -0.150 nan 8.230 nan 0.000 0.435 202 I N -0.568 119.934 120.570 -0.114 0.000 2.163 202 I HA -0.329 3.838 4.170 -0.005 0.000 0.243 202 I C 2.266 178.351 176.117 -0.053 0.000 1.085 202 I CA 1.863 63.126 61.300 -0.062 0.000 1.347 202 I CB -0.750 37.213 38.000 -0.061 0.000 1.044 202 I HN 0.303 nan 8.210 nan 0.000 0.408 203 T N 0.374 114.885 114.554 -0.072 0.000 2.708 203 T HA -0.134 4.213 4.350 -0.005 0.000 0.266 203 T C 1.993 176.675 174.700 -0.030 0.000 1.037 203 T CA 1.375 63.445 62.100 -0.050 0.000 1.146 203 T CB -0.256 68.579 68.868 -0.056 0.000 0.865 203 T HN 0.099 nan 8.240 nan 0.000 0.435 204 V N 1.511 121.407 119.914 -0.030 0.000 2.307 204 V HA -0.119 3.998 4.120 -0.005 0.000 0.245 204 V C 2.739 178.835 176.094 0.005 0.000 1.045 204 V CA 1.421 63.719 62.300 -0.004 0.000 1.024 204 V CB -0.466 31.364 31.823 0.013 0.000 0.651 204 V HN 0.310 nan 8.190 nan 0.000 0.449 205 R N 0.201 120.703 120.500 0.003 0.000 2.127 205 R HA -0.089 4.248 4.340 -0.005 0.000 0.238 205 R C 2.299 178.602 176.300 0.005 0.000 1.134 205 R CA 1.530 57.636 56.100 0.011 0.000 0.975 205 R CB -0.718 29.590 30.300 0.014 0.000 0.865 205 R HN 0.494 nan 8.270 nan 0.000 0.447 206 S N -1.143 114.554 115.700 -0.003 0.000 2.527 206 S HA 0.114 4.581 4.470 -0.005 0.000 0.222 206 S C 1.232 175.830 174.600 -0.003 0.000 0.985 206 S CA 0.806 59.003 58.200 -0.005 0.000 0.921 206 S CB 0.708 63.901 63.200 -0.012 0.000 0.772 206 S HN 0.640 nan 8.310 nan 0.000 0.529 207 G N 0.649 109.449 108.800 -0.001 0.000 2.192 207 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.193 207 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.193 207 G C 0.220 175.120 174.900 -0.001 0.000 0.999 207 G CA -0.436 44.664 45.100 0.001 0.000 0.659 207 G HN 0.755 nan 8.290 nan 0.000 0.503 208 G N -0.190 108.608 108.800 -0.004 0.000 2.528 208 G HA2 0.599 4.556 3.960 -0.005 0.000 0.289 208 G HA3 0.599 4.556 3.960 -0.005 0.000 0.289 208 G C -0.093 174.808 174.900 0.003 0.000 1.192 208 G CA -0.490 44.607 45.100 -0.005 0.000 0.921 208 G HN 0.350 nan 8.290 nan 0.000 0.512 209 K N -0.872 119.533 120.400 0.008 0.000 2.123 209 K HA 0.554 4.871 4.320 -0.005 0.000 0.248 209 K C -1.138 175.479 176.600 0.028 0.000 0.969 209 K CA -0.676 55.624 56.287 0.021 0.000 0.882 209 K CB 2.043 34.559 32.500 0.028 0.000 1.080 209 K HN 0.242 nan 8.250 nan 0.000 0.441 210 L N 1.560 122.808 121.223 0.041 0.000 2.362 210 L HA 0.453 4.790 4.340 -0.005 0.000 0.275 210 L C -1.457 175.462 176.870 0.081 0.000 0.998 210 L CA -0.627 54.240 54.840 0.046 0.000 0.820 210 L CB 1.969 44.047 42.059 0.032 0.000 1.270 210 L HN 0.335 nan 8.230 nan 0.000 0.415 211 V N 6.195 126.173 119.914 0.107 0.000 2.495 211 V HA 0.541 4.658 4.120 -0.005 0.000 0.298 211 V C -0.092 176.045 176.094 0.071 0.000 1.031 211 V CA -0.441 61.951 62.300 0.153 0.000 0.871 211 V CB 1.766 33.779 31.823 0.317 0.000 0.988 211 V HN 0.635 nan 8.190 nan 0.000 0.432 212 I N 4.404 124.999 120.570 0.041 0.000 2.433 212 I HA 0.531 4.698 4.170 -0.005 0.000 0.292 212 I C -0.806 175.250 176.117 -0.102 0.000 1.001 212 I CA -0.886 60.399 61.300 -0.025 0.000 1.119 212 I CB 2.176 40.176 38.000 0.001 0.000 1.289 212 I HN 0.252 nan 8.210 nan 0.000 0.438 213 V N 6.320 126.097 119.914 -0.228 0.000 2.326 213 V HA 0.489 4.606 4.120 -0.005 0.000 0.281 213 V C -0.312 175.661 176.094 -0.202 0.000 1.015 213 V CA -0.470 61.608 62.300 -0.369 0.000 0.823 213 V CB 1.171 32.489 31.823 -0.840 0.000 1.009 213 V HN 0.826 nan 8.190 nan 0.000 0.436 214 N N 3.535 122.163 118.700 -0.120 0.000 2.636 214 N HA 0.340 5.077 4.740 -0.005 0.000 0.261 214 N C 0.049 175.533 175.510 -0.044 0.000 1.195 214 N CA -0.627 52.380 53.050 -0.072 0.000 0.902 214 N CB 2.472 40.932 38.487 -0.045 0.000 1.627 214 N HN 0.394 nan 8.380 nan 0.000 0.491 215 L N 1.084 122.288 121.223 -0.030 0.000 2.095 215 L HA 0.188 4.525 4.340 -0.005 0.000 0.204 215 L C 1.620 178.484 176.870 -0.010 0.000 1.080 215 L CA 1.025 55.855 54.840 -0.016 0.000 0.759 215 L CB -0.347 41.706 42.059 -0.010 0.000 0.914 215 L HN 0.564 nan 8.230 nan 0.000 0.439 216 G N -0.804 107.992 108.800 -0.007 0.000 2.557 216 G HA2 0.221 4.178 3.960 -0.005 0.000 0.292 216 G HA3 0.221 4.178 3.960 -0.005 0.000 0.292 216 G C -0.572 174.325 174.900 -0.005 0.000 1.237 216 G CA -0.547 44.551 45.100 -0.003 0.000 0.978 216 G HN 0.099 nan 8.290 nan 0.000 0.498 217 E N -0.634 119.563 120.200 -0.005 0.000 2.398 217 E HA 0.354 4.701 4.350 -0.005 0.000 0.263 217 E C 0.363 176.961 176.600 -0.003 0.000 1.046 217 E CA 0.293 56.687 56.400 -0.010 0.000 0.908 217 E CB 0.828 30.517 29.700 -0.017 0.000 0.963 217 E HN 0.541 nan 8.360 nan 0.000 0.431 218 T N -0.862 113.690 114.554 -0.003 0.000 2.916 218 T HA 0.341 4.688 4.350 -0.005 0.000 0.292 218 T C -2.361 172.291 174.700 -0.080 0.000 1.055 218 T CA -2.203 59.902 62.100 0.008 0.000 1.009 218 T CB 1.698 70.619 68.868 0.088 0.000 1.118 218 T HN 0.050 nan 8.240 nan 0.000 0.497 219 P HA 0.137 nan 4.420 nan 0.000 0.231 219 P C 0.114 176.897 177.300 -0.862 0.000 1.158 219 P CA 0.622 63.389 63.100 -0.555 0.000 0.763 219 P CB -0.231 31.011 31.700 -0.763 0.000 0.805 220 F N -1.967 117.985 119.950 0.004 0.000 2.654 220 F HA 0.178 4.701 4.527 -0.005 0.000 0.303 220 F C 1.459 177.258 175.800 -0.003 0.000 1.099 220 F CA -0.261 57.741 58.000 0.002 0.000 1.270 220 F CB -0.430 38.569 39.000 -0.002 0.000 1.024 220 F HN -0.215 nan 8.300 nan 0.000 0.548 221 D N 1.142 121.576 120.400 0.057 0.000 2.158 221 D HA -0.205 4.432 4.640 -0.005 0.000 0.197 221 D C 1.936 178.255 176.300 0.032 0.000 0.995 221 D CA 1.868 55.889 54.000 0.036 0.000 0.846 221 D CB -0.282 40.516 40.800 -0.003 0.000 0.941 221 D HN 0.391 nan 8.370 nan 0.000 0.456 222 D N 0.929 121.342 120.400 0.021 0.000 2.219 222 D HA -0.150 4.487 4.640 -0.005 0.000 0.205 222 D C 2.024 178.351 176.300 0.045 0.000 0.970 222 D CA 0.580 54.593 54.000 0.020 0.000 0.851 222 D CB -0.682 40.120 40.800 0.003 0.000 0.943 222 D HN 0.476 nan 8.370 nan 0.000 0.488 223 I N -2.891 117.730 120.570 0.086 0.000 3.883 223 I HA 0.427 4.594 4.170 -0.005 0.000 0.326 223 I C 0.817 176.979 176.117 0.076 0.000 1.283 223 I CA -0.667 60.687 61.300 0.090 0.000 1.161 223 I CB 0.091 38.170 38.000 0.132 0.000 1.012 223 I HN -0.091 nan 8.210 nan 0.000 0.421 224 A N 1.185 124.048 122.820 0.071 0.000 2.401 224 A HA 0.378 4.695 4.320 -0.005 0.000 0.259 224 A C 1.239 178.848 177.584 0.042 0.000 1.103 224 A CA -0.026 52.046 52.037 0.058 0.000 0.789 224 A CB 0.292 19.323 19.000 0.052 0.000 1.035 224 A HN 0.324 nan 8.150 nan 0.000 0.491 225 T N 1.876 116.459 114.554 0.049 0.000 2.821 225 T HA 0.084 4.431 4.350 -0.005 0.000 0.267 225 T C 0.436 175.161 174.700 0.042 0.000 1.046 225 T CA 1.223 63.350 62.100 0.046 0.000 1.139 225 T CB -0.362 68.540 68.868 0.057 0.000 0.871 225 T HN 0.466 nan 8.240 nan 0.000 0.454 226 L N 0.732 121.992 121.223 0.061 0.000 2.431 226 L HA 0.599 4.936 4.340 -0.005 0.000 0.266 226 L C -0.825 176.027 176.870 -0.031 0.000 0.978 226 L CA -1.176 53.666 54.840 0.004 0.000 0.822 226 L CB 2.443 44.589 42.059 0.144 0.000 1.310 226 L HN -0.154 nan 8.230 nan 0.000 0.409 227 K N 1.892 122.191 120.400 -0.169 0.000 2.376 227 K HA 0.497 4.814 4.320 -0.005 0.000 0.257 227 K C -1.856 174.559 176.600 -0.308 0.000 0.939 227 K CA -0.297 55.911 56.287 -0.132 0.000 0.809 227 K CB 1.112 33.566 32.500 -0.077 0.000 1.121 227 K HN 0.314 nan 8.250 nan 0.000 0.425 228 Y N 3.083 123.301 120.300 -0.137 0.000 2.417 228 Y HA 0.317 4.879 4.550 0.020 0.000 0.336 228 Y C -0.057 175.763 175.900 -0.133 0.000 0.961 228 Y CA -0.818 57.204 58.100 -0.130 0.000 1.215 228 Y CB 1.258 39.573 38.460 -0.241 0.000 1.120 228 Y HN 0.521 nan 8.280 nan 0.000 0.499 229 N N 7.133 125.843 118.700 0.018 0.000 2.968 229 N HA 0.205 4.942 4.740 -0.005 0.000 0.271 229 N C -0.636 174.891 175.510 0.029 0.000 1.174 229 N CA 0.149 53.201 53.050 0.003 0.000 1.096 229 N CB 0.162 38.642 38.487 -0.013 0.000 1.403 229 N HN 0.740 nan 8.380 nan 0.000 0.522 230 M N -1.984 117.631 119.600 0.025 0.000 2.682 230 M HA 0.353 4.830 4.480 -0.005 0.000 0.272 230 M C -1.434 174.875 176.300 0.016 0.000 1.232 230 M CA -0.980 54.346 55.300 0.044 0.000 0.849 230 M CB 1.756 34.423 32.600 0.110 0.000 1.695 230 M HN -0.122 nan 8.290 nan 0.000 0.481 231 D N 1.186 121.600 120.400 0.023 0.000 2.488 231 D HA 0.238 4.875 4.640 -0.005 0.000 0.238 231 D C 1.366 177.679 176.300 0.022 0.000 1.138 231 D CA 0.189 54.193 54.000 0.008 0.000 0.873 231 D CB 1.405 42.211 40.800 0.009 0.000 1.183 231 D HN 0.579 nan 8.370 nan 0.000 0.458 232 V N 1.988 121.893 119.914 -0.016 0.000 2.392 232 V HA -0.214 3.903 4.120 -0.005 0.000 0.249 232 V C 1.960 178.075 176.094 0.034 0.000 1.059 232 V CA 1.386 63.681 62.300 -0.009 0.000 1.051 232 V CB -0.915 30.857 31.823 -0.085 0.000 0.658 232 V HN 0.559 nan 8.190 nan 0.000 0.455 233 V N 0.666 120.577 119.914 -0.005 0.000 2.358 233 V HA -0.191 3.926 4.120 -0.005 0.000 0.246 233 V C 2.760 178.855 176.094 0.003 0.000 1.047 233 V CA 2.326 64.621 62.300 -0.008 0.000 1.035 233 V CB -0.609 31.204 31.823 -0.017 0.000 0.658 233 V HN 0.674 nan 8.190 nan 0.000 0.452 234 E N 0.144 120.355 120.200 0.018 0.000 2.106 234 E HA -0.228 4.119 4.350 -0.005 0.000 0.192 234 E C 1.893 178.496 176.600 0.006 0.000 0.984 234 E CA 1.413 57.820 56.400 0.012 0.000 0.806 234 E CB -0.441 29.276 29.700 0.027 0.000 0.750 234 E HN 0.521 nan 8.360 nan 0.000 0.458 235 F N 0.752 120.634 119.950 -0.113 0.000 2.102 235 F HA -0.127 4.425 4.527 0.041 0.000 0.298 235 F C 2.047 177.727 175.800 -0.201 0.000 1.105 235 F CA 1.862 59.743 58.000 -0.197 0.000 1.239 235 F CB -0.829 38.018 39.000 -0.255 0.000 0.991 235 F HN 0.106 nan 8.300 nan 0.000 0.474 236 A N 0.730 123.479 122.820 -0.119 0.000 1.883 236 A HA -0.243 4.074 4.320 -0.005 0.000 0.217 236 A C 2.446 179.906 177.584 -0.207 0.000 1.186 236 A CA 1.903 53.832 52.037 -0.180 0.000 0.624 236 A CB -0.995 17.985 19.000 -0.034 0.000 0.822 236 A HN 0.485 nan 8.150 nan 0.000 0.444 237 R N -0.997 119.423 120.500 -0.134 0.000 2.083 237 R HA -0.152 4.185 4.340 -0.005 0.000 0.237 237 R C 2.438 178.651 176.300 -0.146 0.000 1.137 237 R CA 1.401 57.437 56.100 -0.106 0.000 0.951 237 R CB -0.211 30.052 30.300 -0.063 0.000 0.851 237 R HN 0.359 nan 8.270 nan 0.000 0.434 238 R N 0.047 120.429 120.500 -0.196 0.000 2.083 238 R HA -0.099 4.238 4.340 -0.005 0.000 0.237 238 R C 2.296 178.432 176.300 -0.273 0.000 1.137 238 R CA 1.239 57.212 56.100 -0.211 0.000 0.951 238 R CB -0.959 29.209 30.300 -0.220 0.000 0.851 238 R HN 0.180 nan 8.270 nan 0.000 0.434 239 V N 1.541 121.172 119.914 -0.472 0.000 2.332 239 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 239 V C 2.470 178.454 176.094 -0.182 0.000 1.055 239 V CA 1.835 63.900 62.300 -0.392 0.000 1.038 239 V CB -0.408 31.079 31.823 -0.559 0.000 0.651 239 V HN 0.276 nan 8.190 nan 0.000 0.450 240 M N -1.147 118.355 119.600 -0.164 0.000 2.132 240 M HA -0.121 4.356 4.480 -0.005 0.000 0.263 240 M C 2.313 178.572 176.300 -0.068 0.000 1.065 240 M CA 1.577 56.823 55.300 -0.090 0.000 1.122 240 M CB -0.466 32.089 32.600 -0.075 0.000 1.365 240 M HN 0.255 nan 8.290 nan 0.000 0.411 241 E N 0.422 120.577 120.200 -0.075 0.000 2.031 241 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 241 E C 1.982 178.557 176.600 -0.042 0.000 0.994 241 E CA 1.192 57.562 56.400 -0.051 0.000 0.800 241 E CB -0.330 29.340 29.700 -0.049 0.000 0.752 241 E HN 0.454 nan 8.360 nan 0.000 0.447 242 E N -0.222 119.947 120.200 -0.052 0.000 2.208 242 E HA -0.048 4.299 4.350 -0.005 0.000 0.193 242 E C 1.929 178.516 176.600 -0.022 0.000 0.988 242 E CA 0.855 57.236 56.400 -0.031 0.000 0.828 242 E CB -0.202 29.481 29.700 -0.027 0.000 0.763 242 E HN 0.295 nan 8.360 nan 0.000 0.478 243 G N -0.143 108.638 108.800 -0.031 0.000 2.939 243 G HA2 0.167 4.124 3.960 -0.005 0.000 0.210 243 G HA3 0.167 4.124 3.960 -0.005 0.000 0.210 243 G C 1.087 175.975 174.900 -0.020 0.000 1.160 243 G CA 0.303 45.391 45.100 -0.020 0.000 0.770 243 G HN 0.350 nan 8.290 nan 0.000 0.543 244 G N 0.295 109.082 108.800 -0.023 0.000 2.160 244 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.251 244 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.251 244 G C 0.994 175.883 174.900 -0.019 0.000 1.008 244 G CA 0.539 45.628 45.100 -0.019 0.000 0.724 244 G HN 0.478 nan 8.290 nan 0.000 0.514 245 I N -0.094 120.462 120.570 -0.023 0.000 3.030 245 I HA 0.141 4.308 4.170 -0.005 0.000 0.270 245 I C 1.592 177.696 176.117 -0.021 0.000 1.211 245 I CA 0.711 61.998 61.300 -0.021 0.000 1.479 245 I CB 0.156 38.143 38.000 -0.022 0.000 1.105 245 I HN 0.210 nan 8.210 nan 0.000 0.447 246 S N 0.000 115.684 115.700 -0.026 0.000 2.498 246 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 246 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 246 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517