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 2a3x_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.303 175.328 -0.041 0.000 0.993 1 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 1 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 2 T N 0.991 115.599 114.554 0.090 0.000 2.876 2 T HA 0.185 4.535 4.350 0.000 0.000 0.289 2 T C -0.346 174.325 174.700 -0.049 0.000 1.014 2 T CA -0.830 61.282 62.100 0.020 0.000 0.986 2 T CB 2.262 71.155 68.868 0.042 0.000 1.021 2 T HN 0.421 nan 8.240 nan 0.000 0.458 3 D N 2.089 122.456 120.400 -0.055 0.000 2.336 3 D HA 0.161 4.801 4.640 0.000 0.000 0.249 3 D C -0.087 176.112 176.300 -0.169 0.000 1.213 3 D CA -0.447 53.505 54.000 -0.081 0.000 0.870 3 D CB 0.792 41.576 40.800 -0.026 0.000 1.076 3 D HN 0.194 nan 8.370 nan 0.000 0.483 4 L N 2.841 123.864 121.223 -0.332 0.000 2.741 4 L HA 0.140 4.480 4.340 0.000 0.000 0.237 4 L C 0.573 177.345 176.870 -0.162 0.000 1.178 4 L CA 0.051 54.579 54.840 -0.520 0.000 0.973 4 L CB -0.400 40.798 42.059 -1.435 0.000 1.255 4 L HN 0.190 nan 8.230 nan 0.000 0.498 5 S N 0.498 116.195 115.700 -0.004 0.000 2.515 5 S HA 0.352 4.822 4.470 0.000 0.000 0.285 5 S C 1.254 175.893 174.600 0.065 0.000 1.265 5 S CA 0.593 58.862 58.200 0.115 0.000 1.079 5 S CB -0.040 63.209 63.200 0.083 0.000 0.877 5 S HN 0.675 nan 8.310 nan 0.000 0.493 6 G N 3.100 111.948 108.800 0.081 0.000 2.198 6 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 6 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 6 G C -0.274 174.621 174.900 -0.009 0.000 1.042 6 G CA 0.231 45.332 45.100 0.002 0.000 0.791 6 G HN 0.595 nan 8.290 nan 0.000 0.502 7 K N -1.232 119.197 120.400 0.050 0.000 2.477 7 K HA 0.771 5.091 4.320 0.000 0.000 0.255 7 K C -0.019 176.649 176.600 0.112 0.000 0.952 7 K CA -0.502 55.795 56.287 0.017 0.000 0.826 7 K CB 3.153 35.610 32.500 -0.070 0.000 1.331 7 K HN 0.673 nan 8.250 nan 0.000 0.437 8 V N -1.612 118.341 119.914 0.065 0.000 3.001 8 V HA 0.616 4.736 4.120 0.000 0.000 0.314 8 V C -0.910 175.231 176.094 0.079 0.000 1.099 8 V CA -1.049 61.349 62.300 0.163 0.000 0.989 8 V CB 1.201 33.196 31.823 0.287 0.000 1.040 8 V HN 0.487 nan 8.190 nan 0.000 0.434 9 F N 1.893 121.976 119.950 0.222 0.000 2.438 9 F HA 0.590 5.117 4.527 0.000 0.000 0.356 9 F C 0.382 176.143 175.800 -0.066 0.000 1.099 9 F CA -0.397 57.572 58.000 -0.051 0.000 1.185 9 F CB 1.497 40.459 39.000 -0.064 0.000 1.115 9 F HN 0.480 nan 8.300 nan 0.000 0.526 10 V N 6.336 126.229 119.914 -0.035 0.000 2.417 10 V HA 0.464 4.584 4.120 0.000 0.000 0.291 10 V C -1.096 174.798 176.094 -0.333 0.000 1.024 10 V CA -0.654 61.624 62.300 -0.036 0.000 0.861 10 V CB 0.776 32.611 31.823 0.020 0.000 0.985 10 V HN 0.481 nan 8.190 nan 0.000 0.436 11 F N 8.351 128.304 119.950 0.005 0.000 2.291 11 F HA 0.495 5.022 4.527 0.000 0.000 0.368 11 F C -1.694 173.981 175.800 -0.208 0.000 1.085 11 F CA -2.315 55.626 58.000 -0.098 0.000 1.165 11 F CB 1.184 40.197 39.000 0.021 0.000 1.429 11 F HN 0.414 nan 8.300 nan 0.000 0.503 12 P HA 0.014 nan 4.420 nan 0.000 0.235 12 P C -0.449 176.781 177.300 -0.116 0.000 1.177 12 P CA 0.575 63.542 63.100 -0.222 0.000 0.785 12 P CB 0.326 31.773 31.700 -0.423 0.000 0.885 13 R N -0.578 119.883 120.500 -0.065 0.000 2.808 13 R HA 0.531 4.871 4.340 0.000 0.000 0.272 13 R C -0.572 175.724 176.300 -0.006 0.000 0.995 13 R CA -1.097 55.007 56.100 0.006 0.000 0.917 13 R CB 0.806 31.172 30.300 0.111 0.000 1.217 13 R HN -0.151 nan 8.270 nan 0.000 0.471 14 E N 1.707 121.895 120.200 -0.020 0.000 2.289 14 E HA 0.411 4.761 4.350 0.000 0.000 0.278 14 E C -0.800 175.812 176.600 0.020 0.000 1.032 14 E CA -0.428 55.958 56.400 -0.024 0.000 0.854 14 E CB 1.037 30.710 29.700 -0.045 0.000 1.046 14 E HN 0.765 nan 8.360 nan 0.000 0.409 15 S N 2.202 117.920 115.700 0.030 0.000 2.661 15 S HA 0.208 4.678 4.470 0.000 0.000 0.268 15 S C -0.591 174.049 174.600 0.066 0.000 1.162 15 S CA -0.440 57.796 58.200 0.059 0.000 0.817 15 S CB 1.425 64.679 63.200 0.090 0.000 1.141 15 S HN 0.535 nan 8.310 nan 0.000 0.477 16 V N 0.971 120.944 119.914 0.098 0.000 3.427 16 V HA 0.312 4.432 4.120 0.000 0.000 0.305 16 V C 1.109 177.338 176.094 0.225 0.000 1.412 16 V CA 1.157 63.547 62.300 0.151 0.000 1.086 16 V CB -0.177 31.732 31.823 0.144 0.000 0.964 16 V HN 1.021 nan 8.190 nan 0.000 0.439 17 T N -0.126 114.535 114.554 0.177 0.000 3.053 17 T HA 0.144 4.495 4.350 0.000 0.000 0.236 17 T C 0.199 175.037 174.700 0.231 0.000 0.996 17 T CA 0.326 62.553 62.100 0.212 0.000 1.185 17 T CB 0.065 69.022 68.868 0.148 0.000 0.892 17 T HN 0.423 nan 8.240 nan 0.000 0.432 18 D N 2.986 123.480 120.400 0.156 0.000 2.371 18 D HA 0.235 4.875 4.640 0.000 0.000 0.256 18 D C 0.157 176.545 176.300 0.147 0.000 1.193 18 D CA 0.224 54.306 54.000 0.136 0.000 0.881 18 D CB 0.219 41.117 40.800 0.164 0.000 1.143 18 D HN 0.611 nan 8.370 nan 0.000 0.473 19 H N -1.473 117.594 119.070 -0.005 0.000 2.990 19 H HA 0.609 5.165 4.556 0.000 0.000 0.343 19 H C -1.594 173.721 175.328 -0.022 0.000 1.270 19 H CA -1.095 54.925 56.048 -0.046 0.000 1.118 19 H CB 0.501 30.069 29.762 -0.322 0.000 1.861 19 H HN 0.055 nan 8.280 nan 0.000 0.544 20 V N 2.279 122.197 119.914 0.006 0.000 2.444 20 V HA 0.184 4.304 4.120 0.000 0.000 0.294 20 V C -0.234 175.860 176.094 0.000 0.000 1.022 20 V CA -0.947 61.248 62.300 -0.176 0.000 0.850 20 V CB 1.287 32.773 31.823 -0.562 0.000 0.992 20 V HN 0.640 nan 8.190 nan 0.000 0.426 21 N N 4.099 122.827 118.700 0.048 0.000 2.444 21 N HA 0.440 5.180 4.740 0.000 0.000 0.271 21 N C -0.884 174.674 175.510 0.080 0.000 1.069 21 N CA -0.436 52.663 53.050 0.083 0.000 0.965 21 N CB 1.701 40.241 38.487 0.089 0.000 1.092 21 N HN 0.342 nan 8.380 nan 0.000 0.476 22 L N 3.476 124.732 121.223 0.055 0.000 2.296 22 L HA 0.513 4.853 4.340 0.000 0.000 0.286 22 L C 0.053 176.953 176.870 0.051 0.000 1.023 22 L CA -0.480 54.419 54.840 0.099 0.000 0.812 22 L CB 0.944 43.083 42.059 0.133 0.000 1.223 22 L HN 0.382 nan 8.230 nan 0.000 0.421 23 I N 2.162 122.767 120.570 0.059 0.000 2.339 23 I HA 0.427 4.597 4.170 0.000 0.000 0.290 23 I C 0.346 176.477 176.117 0.023 0.000 0.994 23 I CA -0.125 61.193 61.300 0.030 0.000 1.191 23 I CB 1.755 39.773 38.000 0.030 0.000 1.343 23 I HN 0.511 nan 8.210 nan 0.000 0.458 24 T N 6.292 120.863 114.554 0.028 0.000 2.841 24 T HA 0.451 4.801 4.350 0.000 0.000 0.283 24 T C -1.697 173.027 174.700 0.039 0.000 1.000 24 T CA -1.764 60.357 62.100 0.035 0.000 0.977 24 T CB 1.507 70.421 68.868 0.077 0.000 0.979 24 T HN 0.438 nan 8.240 nan 0.000 0.446 25 P HA 0.058 nan 4.420 nan 0.000 0.236 25 P C 0.618 177.954 177.300 0.059 0.000 1.172 25 P CA -0.053 63.075 63.100 0.046 0.000 0.759 25 P CB -0.163 31.563 31.700 0.044 0.000 0.843 26 L N 0.971 122.238 121.223 0.073 0.000 2.615 26 L HA -0.014 4.326 4.340 0.000 0.000 0.271 26 L C 0.721 177.640 176.870 0.081 0.000 1.183 26 L CA 0.684 55.580 54.840 0.092 0.000 0.933 26 L CB -0.033 42.105 42.059 0.132 0.000 1.199 26 L HN -0.157 nan 8.230 nan 0.000 0.487 27 E N 3.915 124.158 120.200 0.072 0.000 2.624 27 E HA 0.209 4.559 4.350 0.000 0.000 0.210 27 E C -0.665 175.970 176.600 0.059 0.000 0.997 27 E CA -0.167 56.267 56.400 0.058 0.000 0.999 27 E CB 0.500 30.226 29.700 0.043 0.000 1.040 27 E HN 0.417 nan 8.360 nan 0.000 0.469 28 K N 1.443 121.892 120.400 0.081 0.000 2.259 28 K HA 0.398 4.718 4.320 0.000 0.000 0.252 28 K C -2.755 173.910 176.600 0.108 0.000 0.936 28 K CA -2.346 53.987 56.287 0.077 0.000 0.810 28 K CB 1.741 34.290 32.500 0.083 0.000 1.143 28 K HN -0.134 nan 8.250 nan 0.000 0.427 29 P HA 0.087 nan 4.420 nan 0.000 0.271 29 P C -0.609 176.823 177.300 0.219 0.000 1.216 29 P CA -0.588 62.582 63.100 0.117 0.000 0.771 29 P CB 0.417 32.108 31.700 -0.015 0.000 0.864 30 L N 3.734 125.149 121.223 0.320 0.000 2.282 30 L HA 0.187 4.527 4.340 0.000 0.000 0.287 30 L C 1.538 178.729 176.870 0.535 0.000 1.075 30 L CA 0.319 55.401 54.840 0.403 0.000 0.839 30 L CB 0.077 42.379 42.059 0.405 0.000 1.219 30 L HN 0.446 nan 8.230 nan 0.000 0.434 31 Q N 3.313 123.398 119.800 0.475 0.000 2.033 31 Q HA 0.051 4.391 4.340 0.000 0.000 0.196 31 Q C -0.088 175.941 176.000 0.049 0.000 0.970 31 Q CA 1.236 57.251 55.803 0.354 0.000 0.828 31 Q CB 0.488 29.465 28.738 0.399 0.000 0.895 31 Q HN 0.634 nan 8.270 nan 0.000 0.440 32 N N -0.293 118.476 118.700 0.116 0.000 2.240 32 N HA 0.400 5.140 4.740 0.000 0.000 0.302 32 N C -1.257 174.387 175.510 0.224 0.000 1.106 32 N CA -0.411 52.645 53.050 0.010 0.000 0.778 32 N CB 1.986 40.449 38.487 -0.039 0.000 1.431 32 N HN 0.175 nan 8.380 nan 0.000 0.479 33 F N -1.774 118.276 119.950 0.166 0.000 2.686 33 F HA 0.673 5.200 4.527 0.000 0.000 0.311 33 F C -1.250 174.644 175.800 0.158 0.000 1.128 33 F CA -0.700 57.410 58.000 0.184 0.000 0.946 33 F CB 1.539 40.651 39.000 0.186 0.000 1.336 33 F HN 0.152 nan 8.300 nan 0.000 0.457 34 T N 2.917 117.810 114.554 0.564 0.000 2.921 34 T HA 0.639 4.989 4.350 0.000 0.000 0.297 34 T C -1.924 173.085 174.700 0.516 0.000 1.013 34 T CA -0.404 61.959 62.100 0.438 0.000 0.990 34 T CB 1.634 70.650 68.868 0.246 0.000 1.023 34 T HN 0.879 nan 8.240 nan 0.000 0.447 35 L N 3.384 124.793 121.223 0.309 0.000 2.381 35 L HA 0.845 5.185 4.340 0.000 0.000 0.274 35 L C -1.424 175.422 176.870 -0.039 0.000 0.988 35 L CA -0.180 54.706 54.840 0.076 0.000 0.824 35 L CB 0.960 42.922 42.059 -0.161 0.000 1.263 35 L HN 0.803 nan 8.230 nan 0.000 0.410 36 c N 5.074 123.682 118.600 0.013 0.000 2.626 36 c HA 0.925 5.495 4.570 0.000 0.000 0.310 36 c C -0.844 173.211 174.090 -0.057 0.000 1.191 36 c CA -0.751 55.512 56.329 -0.111 0.000 1.517 36 c CB 0.852 43.514 42.510 0.253 0.000 2.102 36 c HN 0.804 nan 8.230 nan 0.000 0.479 37 F N -0.626 119.286 119.950 -0.063 0.000 2.741 37 F HA 0.682 5.209 4.527 0.000 0.000 0.311 37 F C -1.002 174.845 175.800 0.079 0.000 1.149 37 F CA -1.306 56.666 58.000 -0.047 0.000 0.930 37 F CB 0.927 39.859 39.000 -0.113 0.000 1.312 37 F HN 0.384 nan 8.300 nan 0.000 0.450 38 R N 1.418 122.193 120.500 0.459 0.000 2.265 38 R HA 0.848 5.188 4.340 0.000 0.000 0.328 38 R C -0.839 175.878 176.300 0.696 0.000 0.969 38 R CA -0.659 55.785 56.100 0.572 0.000 0.832 38 R CB 1.469 32.041 30.300 0.454 0.000 1.139 38 R HN 0.994 nan 8.270 nan 0.000 0.457 39 A N 2.842 126.041 122.820 0.630 0.000 2.330 39 A HA 0.585 4.905 4.320 0.000 0.000 0.329 39 A C -1.765 175.966 177.584 0.246 0.000 1.135 39 A CA -0.424 51.900 52.037 0.478 0.000 0.817 39 A CB 1.222 20.516 19.000 0.489 0.000 1.269 39 A HN 0.668 nan 8.150 nan 0.000 0.469 40 Y N 0.775 121.005 120.300 -0.116 0.000 2.274 40 Y HA 0.545 5.095 4.550 0.000 0.000 0.323 40 Y C -0.677 175.075 175.900 -0.246 0.000 1.171 40 Y CA -0.722 57.107 58.100 -0.451 0.000 1.163 40 Y CB 1.313 38.883 38.460 -1.484 0.000 1.183 40 Y HN 0.860 nan 8.280 nan 0.000 0.424 41 S N 3.697 119.286 115.700 -0.184 0.000 2.540 41 S HA 0.477 4.947 4.470 0.000 0.000 0.275 41 S C -1.173 173.299 174.600 -0.213 0.000 1.123 41 S CA -0.621 57.347 58.200 -0.386 0.000 0.907 41 S CB 0.915 63.786 63.200 -0.548 0.000 1.081 41 S HN 0.632 nan 8.310 nan 0.000 0.476 42 D N 3.720 123.952 120.400 -0.280 0.000 2.895 42 D HA 0.243 4.883 4.640 0.000 0.000 0.258 42 D C -0.324 176.067 176.300 0.152 0.000 1.311 42 D CA -0.362 53.584 54.000 -0.090 0.000 0.843 42 D CB -0.174 40.447 40.800 -0.297 0.000 1.055 42 D HN 0.207 nan 8.370 nan 0.000 0.486 43 L N 0.886 122.189 121.223 0.134 0.000 2.292 43 L HA 0.267 4.607 4.340 0.000 0.000 0.284 43 L C 1.434 178.350 176.870 0.078 0.000 1.065 43 L CA 0.031 54.913 54.840 0.070 0.000 0.806 43 L CB 1.413 43.415 42.059 -0.095 0.000 1.175 43 L HN -0.025 nan 8.230 nan 0.000 0.431 44 S N 2.812 118.513 115.700 0.003 0.000 2.406 44 S HA 0.043 4.513 4.470 0.000 0.000 0.224 44 S C 0.887 175.402 174.600 -0.143 0.000 1.030 44 S CA 0.271 58.360 58.200 -0.186 0.000 0.958 44 S CB -0.037 63.116 63.200 -0.080 0.000 0.811 44 S HN 0.703 nan 8.310 nan 0.000 0.489 45 R N 1.485 121.956 120.500 -0.047 0.000 2.896 45 R HA 0.588 4.928 4.340 0.000 0.000 0.283 45 R C 0.082 176.358 176.300 -0.040 0.000 1.201 45 R CA -0.221 55.859 56.100 -0.033 0.000 1.178 45 R CB 0.082 30.383 30.300 0.000 0.000 1.152 45 R HN 0.102 nan 8.270 nan 0.000 0.590 46 A N 0.462 123.242 122.820 -0.067 0.000 2.354 46 A HA 0.477 4.797 4.320 0.000 0.000 0.269 46 A C -0.957 176.517 177.584 -0.183 0.000 1.109 46 A CA -0.517 51.385 52.037 -0.225 0.000 0.800 46 A CB 0.009 18.948 19.000 -0.102 0.000 1.045 46 A HN 0.732 nan 8.150 nan 0.000 0.489 47 Y N -0.499 119.510 120.300 -0.485 0.000 2.670 47 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 47 Y C -0.250 175.387 175.900 -0.438 0.000 1.185 47 Y CA -0.821 57.081 58.100 -0.330 0.000 1.053 47 Y CB 0.836 39.229 38.460 -0.113 0.000 1.298 47 Y HN 0.678 nan 8.280 nan 0.000 0.459 48 S N 1.382 117.160 115.700 0.130 0.000 2.489 48 S HA 0.457 4.927 4.470 0.000 0.000 0.291 48 S C -0.242 174.457 174.600 0.165 0.000 1.151 48 S CA -0.635 57.660 58.200 0.158 0.000 1.082 48 S CB 0.861 64.188 63.200 0.212 0.000 1.019 48 S HN 0.717 nan 8.310 nan 0.000 0.492 49 L N 2.987 124.298 121.223 0.146 0.000 2.253 49 L HA 0.526 4.866 4.340 0.000 0.000 0.205 49 L C -0.063 176.764 176.870 -0.073 0.000 1.078 49 L CA 1.031 55.857 54.840 -0.024 0.000 0.805 49 L CB -0.592 41.602 42.059 0.224 0.000 0.963 49 L HN 0.820 nan 8.230 nan 0.000 0.459 50 F N -0.327 119.603 119.950 -0.033 0.000 2.991 50 F HA 0.307 4.834 4.527 0.000 0.000 0.355 50 F C -0.330 175.527 175.800 0.095 0.000 1.262 50 F CA -0.599 57.402 58.000 0.002 0.000 1.127 50 F CB 1.299 40.367 39.000 0.114 0.000 1.447 50 F HN -0.320 nan 8.300 nan 0.000 0.584 51 S N 5.691 121.224 115.700 -0.278 0.000 2.438 51 S HA 0.439 4.909 4.470 0.000 0.000 0.316 51 S C -1.622 172.856 174.600 -0.203 0.000 1.084 51 S CA -0.228 57.891 58.200 -0.136 0.000 1.107 51 S CB 0.323 63.471 63.200 -0.086 0.000 0.981 51 S HN 0.544 nan 8.310 nan 0.000 0.466 52 Y N 5.555 125.755 120.300 -0.166 0.000 2.447 52 Y HA 0.541 5.091 4.550 0.000 0.000 0.325 52 Y C -0.943 174.950 175.900 -0.013 0.000 0.976 52 Y CA -0.812 57.220 58.100 -0.113 0.000 1.280 52 Y CB 0.521 38.964 38.460 -0.029 0.000 1.104 52 Y HN 0.620 nan 8.280 nan 0.000 0.486 53 N N 2.336 121.015 118.700 -0.035 0.000 2.269 53 N HA 0.516 5.256 4.740 0.000 0.000 0.304 53 N C -0.820 174.759 175.510 0.115 0.000 1.072 53 N CA -0.596 52.499 53.050 0.075 0.000 0.802 53 N CB 1.988 40.519 38.487 0.073 0.000 1.348 53 N HN 0.559 nan 8.380 nan 0.000 0.484 54 T N -1.261 113.384 114.554 0.153 0.000 2.908 54 T HA 0.244 4.594 4.350 0.000 0.000 0.290 54 T C -0.742 173.887 174.700 -0.119 0.000 1.034 54 T CA -0.864 61.286 62.100 0.083 0.000 1.010 54 T CB 0.827 69.723 68.868 0.047 0.000 1.068 54 T HN 0.428 nan 8.240 nan 0.000 0.481 55 Q N 1.466 120.910 119.800 -0.592 0.000 2.345 55 Q HA -0.207 4.133 4.340 0.000 0.000 0.292 55 Q C 1.353 177.223 176.000 -0.218 0.000 1.167 55 Q CA 1.274 56.761 55.803 -0.527 0.000 0.995 55 Q CB -1.990 26.529 28.738 -0.364 0.000 1.125 55 Q HN 1.778 nan 8.270 nan 0.000 0.304 56 G N 1.929 110.634 108.800 -0.157 0.000 2.304 56 G HA2 -0.352 3.608 3.960 0.000 0.000 0.252 56 G HA3 -0.352 3.608 3.960 0.000 0.000 0.252 56 G C 0.097 174.987 174.900 -0.017 0.000 1.014 56 G CA 0.390 45.453 45.100 -0.062 0.000 0.619 56 G HN 0.597 nan 8.290 nan 0.000 0.525 57 R N 1.036 121.536 120.500 -0.000 0.000 2.255 57 R HA 0.577 4.917 4.340 0.000 0.000 0.326 57 R C -1.097 175.230 176.300 0.046 0.000 0.986 57 R CA -0.578 55.540 56.100 0.030 0.000 0.847 57 R CB 1.500 31.837 30.300 0.062 0.000 1.111 57 R HN 0.263 nan 8.270 nan 0.000 0.452 58 D N 2.193 122.606 120.400 0.021 0.000 2.210 58 D HA 0.082 4.722 4.640 0.000 0.000 0.249 58 D C -0.256 176.042 176.300 -0.002 0.000 1.062 58 D CA -0.189 53.815 54.000 0.008 0.000 0.891 58 D CB 0.686 41.472 40.800 -0.022 0.000 1.186 58 D HN 0.488 nan 8.370 nan 0.000 0.432 59 N N 1.990 120.686 118.700 -0.006 0.000 2.725 59 N HA -0.221 4.520 4.740 0.000 0.000 0.251 59 N C 0.463 176.014 175.510 0.070 0.000 1.031 59 N CA 0.945 53.986 53.050 -0.016 0.000 0.720 59 N CB -1.100 37.283 38.487 -0.173 0.000 0.930 59 N HN 0.652 nan 8.380 nan 0.000 0.543 60 E N -0.009 120.278 120.200 0.145 0.000 2.110 60 E HA -0.020 4.330 4.350 0.000 0.000 0.193 60 E C 0.423 177.116 176.600 0.154 0.000 0.988 60 E CA 0.987 57.507 56.400 0.199 0.000 0.804 60 E CB 0.173 30.064 29.700 0.318 0.000 0.745 60 E HN 0.452 nan 8.360 nan 0.000 0.458 61 L N 0.017 121.344 121.223 0.174 0.000 2.562 61 L HA 0.526 4.866 4.340 0.000 0.000 0.266 61 L C -2.168 174.817 176.870 0.192 0.000 0.949 61 L CA -0.999 53.863 54.840 0.037 0.000 0.879 61 L CB 1.771 43.581 42.059 -0.415 0.000 1.278 61 L HN 0.017 nan 8.230 nan 0.000 0.404 62 L N 5.497 126.874 121.223 0.257 0.000 2.482 62 L HA 0.830 5.170 4.340 0.000 0.000 0.263 62 L C -1.621 175.520 176.870 0.451 0.000 0.957 62 L CA -0.371 54.669 54.840 0.333 0.000 0.836 62 L CB 2.565 44.752 42.059 0.213 0.000 1.324 62 L HN 0.365 nan 8.230 nan 0.000 0.406 63 V N 4.986 125.190 119.914 0.484 0.000 2.326 63 V HA 0.425 4.545 4.120 0.000 0.000 0.281 63 V C -1.188 175.212 176.094 0.510 0.000 1.015 63 V CA -0.466 62.158 62.300 0.541 0.000 0.823 63 V CB 0.881 33.055 31.823 0.584 0.000 1.009 63 V HN 0.697 nan 8.190 nan 0.000 0.436 64 Y N 3.994 124.497 120.300 0.338 0.000 2.376 64 Y HA 0.632 5.182 4.550 0.000 0.000 0.340 64 Y C -0.046 175.871 175.900 0.028 0.000 0.965 64 Y CA -1.145 57.066 58.100 0.185 0.000 1.078 64 Y CB 1.937 40.551 38.460 0.256 0.000 1.193 64 Y HN 0.597 nan 8.280 nan 0.000 0.452 65 K N 4.836 124.880 120.400 -0.593 0.000 2.266 65 K HA 0.222 4.542 4.320 0.000 0.000 0.274 65 K C 0.432 176.571 176.600 -0.769 0.000 1.090 65 K CA -0.013 55.829 56.287 -0.742 0.000 0.925 65 K CB 0.648 32.485 32.500 -1.105 0.000 1.225 65 K HN 0.771 nan 8.250 nan 0.000 0.458 66 E N 3.803 123.786 120.200 -0.362 0.000 2.072 66 E HA -0.081 4.269 4.350 0.000 0.000 0.190 66 E C 0.288 176.755 176.600 -0.222 0.000 0.982 66 E CA 1.065 57.381 56.400 -0.140 0.000 0.803 66 E CB 0.201 29.917 29.700 0.027 0.000 0.755 66 E HN 0.679 nan 8.360 nan 0.000 0.453 67 R N -1.555 118.766 120.500 -0.300 0.000 2.907 67 R HA 0.326 4.666 4.340 0.000 0.000 0.266 67 R C -0.854 175.233 176.300 -0.355 0.000 1.031 67 R CA -0.763 55.162 56.100 -0.293 0.000 0.904 67 R CB 0.680 30.862 30.300 -0.197 0.000 1.358 67 R HN -0.211 nan 8.270 nan 0.000 0.438 68 V N 1.286 121.001 119.914 -0.331 0.000 2.493 68 V HA 0.318 4.438 4.120 0.000 0.000 0.292 68 V C 1.389 177.357 176.094 -0.211 0.000 1.016 68 V CA 1.496 63.617 62.300 -0.298 0.000 1.097 68 V CB 0.123 31.758 31.823 -0.313 0.000 0.947 68 V HN 1.096 nan 8.190 nan 0.000 0.479 69 G N 3.811 112.488 108.800 -0.205 0.000 2.175 69 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 69 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 69 G C 0.014 174.824 174.900 -0.150 0.000 0.982 69 G CA 0.044 45.085 45.100 -0.099 0.000 0.641 69 G HN 0.679 nan 8.290 nan 0.000 0.527 70 E N 0.155 120.150 120.200 -0.342 0.000 2.331 70 E HA 0.416 4.767 4.350 0.000 0.000 0.243 70 E C -1.198 175.146 176.600 -0.427 0.000 0.925 70 E CA -0.578 55.652 56.400 -0.283 0.000 0.760 70 E CB 0.719 30.300 29.700 -0.199 0.000 1.254 70 E HN 0.358 nan 8.360 nan 0.000 0.419 71 Y N 0.789 120.883 120.300 -0.343 0.000 2.367 71 Y HA 0.213 4.763 4.550 0.000 0.000 0.342 71 Y C 0.563 176.176 175.900 -0.479 0.000 0.979 71 Y CA -0.336 57.470 58.100 -0.489 0.000 1.161 71 Y CB 1.371 39.297 38.460 -0.889 0.000 1.155 71 Y HN 0.184 nan 8.280 nan 0.000 0.503 72 S N 4.154 119.883 115.700 0.049 0.000 2.565 72 S HA 0.644 5.114 4.470 0.000 0.000 0.290 72 S C -1.138 173.742 174.600 0.468 0.000 1.150 72 S CA -0.760 57.553 58.200 0.189 0.000 1.058 72 S CB 1.497 64.787 63.200 0.150 0.000 1.032 72 S HN 0.555 nan 8.310 nan 0.000 0.510 73 L N 2.548 123.982 121.223 0.351 0.000 2.362 73 L HA 0.618 4.958 4.340 0.000 0.000 0.275 73 L C -2.013 174.838 176.870 -0.032 0.000 0.998 73 L CA -0.436 54.561 54.840 0.262 0.000 0.820 73 L CB 0.952 43.109 42.059 0.164 0.000 1.270 73 L HN 0.628 nan 8.230 nan 0.000 0.415 74 Y N 5.700 126.067 120.300 0.112 0.000 2.331 74 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 74 Y C -0.277 175.591 175.900 -0.053 0.000 0.992 74 Y CA -0.669 57.449 58.100 0.030 0.000 1.121 74 Y CB 1.634 40.114 38.460 0.033 0.000 1.184 74 Y HN 0.332 nan 8.280 nan 0.000 0.469 75 I N 2.906 123.459 120.570 -0.028 0.000 2.410 75 I HA 0.277 4.447 4.170 0.000 0.000 0.286 75 I C 0.759 176.771 176.117 -0.175 0.000 1.009 75 I CA -0.817 60.368 61.300 -0.192 0.000 1.111 75 I CB 1.024 38.664 38.000 -0.600 0.000 1.262 75 I HN 0.881 nan 8.210 nan 0.000 0.443 76 G N 6.574 115.326 108.800 -0.080 0.000 2.395 76 G HA2 -0.333 3.627 3.960 0.000 0.000 0.300 76 G HA3 -0.333 3.627 3.960 0.000 0.000 0.300 76 G C 1.014 175.746 174.900 -0.280 0.000 0.998 76 G CA 1.046 46.052 45.100 -0.155 0.000 1.046 76 G HN 0.866 nan 8.290 nan 0.000 0.513 77 R N -2.783 117.666 120.500 -0.085 0.000 3.405 77 R HA -0.179 4.161 4.340 0.000 0.000 0.458 77 R C 0.801 177.195 176.300 0.156 0.000 0.589 77 R CA 1.699 57.789 56.100 -0.016 0.000 1.480 77 R CB -1.504 28.734 30.300 -0.103 0.000 2.107 77 R HN 0.769 nan 8.270 nan 0.000 0.379 78 H N 0.648 119.746 119.070 0.047 0.000 2.505 78 H HA 0.406 4.962 4.556 0.000 0.000 0.355 78 H C 0.159 175.439 175.328 -0.080 0.000 1.179 78 H CA -0.509 55.533 56.048 -0.010 0.000 1.343 78 H CB 1.211 30.919 29.762 -0.089 0.000 1.501 78 H HN -0.083 nan 8.280 nan 0.000 0.569 79 K N 1.989 122.352 120.400 -0.060 0.000 2.378 79 K HA 0.424 4.744 4.320 0.000 0.000 0.252 79 K C -1.598 174.873 176.600 -0.216 0.000 0.931 79 K CA -0.769 55.280 56.287 -0.396 0.000 0.794 79 K CB 1.746 33.955 32.500 -0.485 0.000 1.181 79 K HN 0.481 nan 8.250 nan 0.000 0.425 80 V N -0.487 119.307 119.914 -0.200 0.000 2.841 80 V HA 0.669 4.789 4.120 0.000 0.000 0.310 80 V C -0.954 175.138 176.094 -0.003 0.000 1.090 80 V CA -0.587 61.681 62.300 -0.053 0.000 0.930 80 V CB 1.744 33.587 31.823 0.035 0.000 1.014 80 V HN 0.746 nan 8.190 nan 0.000 0.425 81 T N 2.683 117.239 114.554 0.003 0.000 2.949 81 T HA 0.597 4.947 4.350 0.000 0.000 0.300 81 T C -0.373 174.313 174.700 -0.023 0.000 0.988 81 T CA -0.362 61.730 62.100 -0.014 0.000 0.993 81 T CB 1.479 70.321 68.868 -0.043 0.000 0.984 81 T HN 0.825 nan 8.240 nan 0.000 0.442 82 S N 2.714 118.371 115.700 -0.072 0.000 2.473 82 S HA 0.510 4.980 4.470 0.000 0.000 0.307 82 S C -0.164 174.372 174.600 -0.106 0.000 1.094 82 S CA -0.943 57.214 58.200 -0.072 0.000 1.070 82 S CB 1.386 64.577 63.200 -0.016 0.000 1.019 82 S HN 0.491 nan 8.310 nan 0.000 0.480 83 K N 1.248 121.609 120.400 -0.066 0.000 2.087 83 K HA 0.758 5.078 4.320 0.000 0.000 0.255 83 K C -0.941 175.640 176.600 -0.032 0.000 0.988 83 K CA -0.576 55.682 56.287 -0.048 0.000 0.915 83 K CB 1.561 34.033 32.500 -0.046 0.000 1.043 83 K HN 0.317 nan 8.250 nan 0.000 0.457 84 V N 3.030 122.945 119.914 0.001 0.000 3.077 84 V HA 0.361 4.481 4.120 0.000 0.000 0.299 84 V C -1.488 174.622 176.094 0.026 0.000 1.276 84 V CA -0.878 61.427 62.300 0.009 0.000 0.993 84 V CB 1.805 33.637 31.823 0.015 0.000 1.076 84 V HN 0.618 nan 8.190 nan 0.000 0.434 85 I N 6.017 126.596 120.570 0.015 0.000 2.452 85 I HA 0.429 4.599 4.170 0.000 0.000 0.287 85 I C 0.316 176.466 176.117 0.054 0.000 1.079 85 I CA 0.547 61.863 61.300 0.027 0.000 1.387 85 I CB 0.461 38.470 38.000 0.015 0.000 1.404 85 I HN 0.783 nan 8.210 nan 0.000 0.522 86 E N 5.763 126.010 120.200 0.078 0.000 2.413 86 E HA 0.520 4.870 4.350 0.000 0.000 0.277 86 E C -1.503 175.172 176.600 0.125 0.000 0.958 86 E CA -1.228 55.240 56.400 0.113 0.000 0.779 86 E CB 1.680 31.480 29.700 0.167 0.000 1.278 86 E HN 0.320 nan 8.360 nan 0.000 0.456 87 K N 0.888 121.370 120.400 0.137 0.000 2.118 87 K HA 0.472 4.792 4.320 0.000 0.000 0.264 87 K C -1.210 175.528 176.600 0.230 0.000 1.000 87 K CA -0.520 55.856 56.287 0.148 0.000 0.929 87 K CB 0.826 33.388 32.500 0.103 0.000 1.021 87 K HN 0.430 nan 8.250 nan 0.000 0.463 88 F N 3.334 123.318 119.950 0.057 0.000 2.569 88 F HA 0.456 4.983 4.527 0.000 0.000 0.312 88 F C -2.304 173.522 175.800 0.044 0.000 1.109 88 F CA -2.158 55.875 58.000 0.056 0.000 0.919 88 F CB 1.005 40.027 39.000 0.036 0.000 1.211 88 F HN 0.431 nan 8.300 nan 0.000 0.446 89 P HA 0.646 nan 4.420 nan 0.000 0.274 89 P C -1.725 175.555 177.300 -0.034 0.000 1.231 89 P CA -0.408 62.346 63.100 -0.576 0.000 0.790 89 P CB 1.453 32.766 31.700 -0.644 0.000 0.951 90 A N 2.289 125.216 122.820 0.178 0.000 2.577 90 A HA 0.591 4.911 4.320 0.000 0.000 0.297 90 A C -3.052 174.666 177.584 0.223 0.000 1.060 90 A CA -1.214 50.938 52.037 0.192 0.000 0.697 90 A CB 0.700 19.786 19.000 0.145 0.000 1.281 90 A HN 0.346 nan 8.150 nan 0.000 0.402 91 P HA 0.381 nan 4.420 nan 0.000 0.269 91 P C -0.669 176.757 177.300 0.210 0.000 1.209 91 P CA -0.075 63.011 63.100 -0.023 0.000 0.776 91 P CB 0.947 32.561 31.700 -0.143 0.000 0.876 92 V N 2.532 122.631 119.914 0.309 0.000 2.925 92 V HA 0.324 4.444 4.120 0.000 0.000 0.311 92 V C -1.169 175.161 176.094 0.393 0.000 1.104 92 V CA -0.644 61.851 62.300 0.325 0.000 0.954 92 V CB 1.968 33.983 31.823 0.320 0.000 1.022 92 V HN 0.629 nan 8.190 nan 0.000 0.427 93 H N 6.630 125.843 119.070 0.239 0.000 2.638 93 H HA 0.491 5.047 4.556 0.000 0.000 0.303 93 H C -1.087 174.263 175.328 0.036 0.000 1.034 93 H CA -0.447 55.728 56.048 0.212 0.000 1.225 93 H CB 1.111 31.099 29.762 0.376 0.000 1.394 93 H HN 0.560 nan 8.280 nan 0.000 0.477 94 I N 5.152 125.422 120.570 -0.501 0.000 2.353 94 I HA 0.150 4.320 4.170 0.000 0.000 0.293 94 I C -0.062 175.621 176.117 -0.724 0.000 0.992 94 I CA -0.450 60.516 61.300 -0.557 0.000 1.268 94 I CB 1.162 38.850 38.000 -0.520 0.000 1.387 94 I HN 0.481 nan 8.210 nan 0.000 0.478 95 c N 5.759 124.144 118.600 -0.358 0.000 2.455 95 c HA 0.672 5.242 4.570 0.000 0.000 0.320 95 c C -0.239 173.783 174.090 -0.113 0.000 1.226 95 c CA -0.621 55.571 56.329 -0.229 0.000 1.569 95 c CB 1.753 44.182 42.510 -0.135 0.000 2.200 95 c HN 0.562 nan 8.230 nan 0.000 0.491 96 V N 4.600 124.421 119.914 -0.155 0.000 2.525 96 V HA 0.748 4.868 4.120 0.000 0.000 0.299 96 V C -0.316 175.746 176.094 -0.053 0.000 1.034 96 V CA 0.058 62.210 62.300 -0.247 0.000 0.863 96 V CB 2.106 33.636 31.823 -0.488 0.000 0.999 96 V HN 1.054 nan 8.190 nan 0.000 0.423 97 S N 5.374 121.023 115.700 -0.085 0.000 2.532 97 S HA 0.814 5.284 4.470 0.000 0.000 0.301 97 S C -1.265 173.217 174.600 -0.196 0.000 1.083 97 S CA -0.690 57.440 58.200 -0.117 0.000 1.025 97 S CB 1.876 65.021 63.200 -0.091 0.000 1.056 97 S HN 0.978 nan 8.310 nan 0.000 0.494 98 W N 1.432 122.300 121.300 -0.722 0.000 3.022 98 W HA 0.621 5.281 4.660 0.000 0.000 0.335 98 W C -1.184 175.041 176.519 -0.490 0.000 1.133 98 W CA -0.568 56.381 57.345 -0.660 0.000 1.219 98 W CB 1.530 30.444 29.460 -0.911 0.000 1.409 98 W HN 0.894 nan 8.180 nan 0.000 0.507 99 E N 2.860 122.394 120.200 -1.111 0.000 2.222 99 E HA 0.303 4.653 4.350 0.000 0.000 0.267 99 E C 0.098 175.766 176.600 -1.555 0.000 0.884 99 E CA -0.183 55.616 56.400 -1.001 0.000 0.764 99 E CB 2.430 31.806 29.700 -0.538 0.000 1.169 99 E HN 0.383 nan 8.360 nan 0.000 0.413 100 S N 2.142 117.098 115.700 -1.241 0.000 2.362 100 S HA -0.142 4.328 4.470 0.000 0.000 0.221 100 S C 1.859 176.114 174.600 -0.575 0.000 1.032 100 S CA 1.752 59.294 58.200 -1.097 0.000 0.973 100 S CB -0.229 62.388 63.200 -0.973 0.000 0.849 100 S HN 0.620 nan 8.310 nan 0.000 0.465 101 S N 1.059 116.518 115.700 -0.401 0.000 2.419 101 S HA -0.070 4.400 4.470 0.000 0.000 0.233 101 S C 1.837 176.328 174.600 -0.181 0.000 1.016 101 S CA 1.634 59.703 58.200 -0.218 0.000 0.974 101 S CB -0.555 62.558 63.200 -0.145 0.000 0.786 101 S HN 0.691 nan 8.310 nan 0.000 0.492 102 S N -0.914 114.644 115.700 -0.236 0.000 2.520 102 S HA 0.533 5.003 4.470 0.000 0.000 0.219 102 S C 1.672 176.185 174.600 -0.146 0.000 1.028 102 S CA 0.507 58.609 58.200 -0.163 0.000 0.921 102 S CB -0.179 62.929 63.200 -0.153 0.000 0.844 102 S HN 1.457 nan 8.310 nan 0.000 0.495 103 G N 1.684 110.339 108.800 -0.242 0.000 2.184 103 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 103 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 103 G C 0.046 174.954 174.900 0.013 0.000 0.975 103 G CA 0.204 45.268 45.100 -0.061 0.000 0.642 103 G HN 0.497 nan 8.290 nan 0.000 0.536 104 I N 1.831 122.318 120.570 -0.139 0.000 2.587 104 I HA 0.435 4.605 4.170 0.000 0.000 0.284 104 I C 1.076 177.212 176.117 0.033 0.000 1.134 104 I CA 0.046 61.318 61.300 -0.047 0.000 1.410 104 I CB 0.276 38.224 38.000 -0.086 0.000 1.392 104 I HN 0.427 nan 8.210 nan 0.000 0.545 105 A N 6.840 129.748 122.820 0.146 0.000 2.301 105 A HA 0.541 4.861 4.320 0.000 0.000 0.312 105 A C 0.048 177.664 177.584 0.055 0.000 1.182 105 A CA -0.540 51.583 52.037 0.144 0.000 0.826 105 A CB 0.771 19.858 19.000 0.145 0.000 1.134 105 A HN 0.751 nan 8.150 nan 0.000 0.501 106 E N 1.884 122.087 120.200 0.004 0.000 2.279 106 E HA 0.457 4.807 4.350 0.000 0.000 0.252 106 E C -1.884 174.754 176.600 0.063 0.000 0.894 106 E CA -0.257 56.185 56.400 0.069 0.000 0.785 106 E CB 0.835 30.633 29.700 0.164 0.000 1.237 106 E HN 0.531 nan 8.360 nan 0.000 0.418 107 F N 3.087 123.056 119.950 0.032 0.000 2.408 107 F HA 0.425 4.952 4.527 0.000 0.000 0.344 107 F C -0.704 175.029 175.800 -0.111 0.000 1.112 107 F CA -0.172 57.831 58.000 0.005 0.000 1.096 107 F CB 0.804 39.771 39.000 -0.055 0.000 1.129 107 F HN 0.407 nan 8.300 nan 0.000 0.486 108 W N 6.182 127.515 121.300 0.056 0.000 2.554 108 W HA 0.553 5.213 4.660 0.000 0.000 0.324 108 W C -1.318 175.122 176.519 -0.132 0.000 1.018 108 W CA -0.623 56.691 57.345 -0.052 0.000 1.243 108 W CB 1.186 30.599 29.460 -0.078 0.000 1.345 108 W HN 0.021 nan 8.180 nan 0.000 0.441 109 I N 4.817 125.372 120.570 -0.024 0.000 2.355 109 I HA 0.155 4.325 4.170 0.000 0.000 0.288 109 I C 0.480 176.526 176.117 -0.119 0.000 0.999 109 I CA -1.056 60.163 61.300 -0.134 0.000 1.163 109 I CB 0.971 38.833 38.000 -0.230 0.000 1.316 109 I HN 0.568 nan 8.210 nan 0.000 0.454 110 N N 5.214 123.829 118.700 -0.142 0.000 2.710 110 N HA -0.226 4.514 4.740 0.000 0.000 0.249 110 N C 1.109 176.077 175.510 -0.903 0.000 1.059 110 N CA 1.127 53.894 53.050 -0.472 0.000 0.720 110 N CB -0.674 37.696 38.487 -0.195 0.000 0.983 110 N HN 1.134 nan 8.380 nan 0.000 0.544 111 G N -1.937 106.589 108.800 -0.457 0.000 2.159 111 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 111 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 111 G C 0.119 175.108 174.900 0.148 0.000 0.977 111 G CA 0.735 45.746 45.100 -0.148 0.000 0.652 111 G HN 0.577 nan 8.290 nan 0.000 0.531 112 T N 1.515 116.091 114.554 0.036 0.000 2.797 112 T HA 0.638 4.988 4.350 0.000 0.000 0.279 112 T C -2.688 171.801 174.700 -0.351 0.000 0.991 112 T CA -1.543 60.504 62.100 -0.088 0.000 0.979 112 T CB 3.030 71.830 68.868 -0.113 0.000 0.943 112 T HN 0.139 nan 8.240 nan 0.000 0.444 113 P HA 0.328 nan 4.420 nan 0.000 0.281 113 P C -0.479 176.449 177.300 -0.619 0.000 1.252 113 P CA -0.518 61.807 63.100 -1.292 0.000 0.778 113 P CB 0.861 31.703 31.700 -1.429 0.000 0.895 114 L N 2.705 123.631 121.223 -0.497 0.000 2.431 114 L HA 0.347 4.687 4.340 0.000 0.000 0.260 114 L C 0.578 177.337 176.870 -0.185 0.000 1.098 114 L CA -1.403 53.294 54.840 -0.239 0.000 0.800 114 L CB 1.045 43.036 42.059 -0.112 0.000 1.210 114 L HN 0.112 nan 8.230 nan 0.000 0.465 115 V N 1.377 121.227 119.914 -0.106 0.000 2.617 115 V HA -0.067 4.054 4.120 0.000 0.000 0.304 115 V C 0.489 176.568 176.094 -0.027 0.000 1.040 115 V CA 0.017 62.275 62.300 -0.069 0.000 1.149 115 V CB -0.010 31.785 31.823 -0.047 0.000 0.914 115 V HN 0.610 nan 8.190 nan 0.000 0.487 116 K N 4.429 124.812 120.400 -0.029 0.000 2.326 116 K HA 0.321 4.641 4.320 0.000 0.000 0.275 116 K C -0.030 176.583 176.600 0.023 0.000 1.018 116 K CA -0.207 56.083 56.287 0.004 0.000 0.962 116 K CB 0.486 32.980 32.500 -0.010 0.000 0.953 116 K HN 0.547 nan 8.250 nan 0.000 0.475 117 K N 0.582 121.014 120.400 0.054 0.000 2.395 117 K HA 0.571 4.891 4.320 0.000 0.000 0.245 117 K C -0.362 176.277 176.600 0.066 0.000 1.017 117 K CA -1.011 55.307 56.287 0.052 0.000 0.852 117 K CB 2.088 34.627 32.500 0.066 0.000 1.311 117 K HN 0.749 nan 8.250 nan 0.000 0.452 118 G N 0.755 109.591 108.800 0.059 0.000 2.591 118 G HA2 0.745 4.705 3.960 0.000 0.000 0.306 118 G HA3 0.745 4.705 3.960 0.000 0.000 0.306 118 G C -1.167 173.792 174.900 0.097 0.000 1.334 118 G CA -0.746 44.405 45.100 0.085 0.000 0.981 118 G HN 0.521 nan 8.290 nan 0.000 0.491 119 L N -1.095 120.240 121.223 0.187 0.000 2.591 119 L HA 0.739 5.079 4.340 0.000 0.000 0.257 119 L C 0.072 177.123 176.870 0.301 0.000 0.935 119 L CA -1.325 53.615 54.840 0.166 0.000 0.873 119 L CB 1.911 44.023 42.059 0.089 0.000 1.397 119 L HN 0.651 nan 8.230 nan 0.000 0.414 120 R N 1.252 121.886 120.500 0.223 0.000 3.264 120 R HA -0.173 4.167 4.340 0.000 0.000 0.251 120 R C -0.215 176.298 176.300 0.356 0.000 0.971 120 R CA 0.807 57.064 56.100 0.262 0.000 0.658 120 R CB -1.065 29.319 30.300 0.140 0.000 1.095 120 R HN 0.900 nan 8.270 nan 0.000 0.443 121 Q N 0.569 120.486 119.800 0.195 0.000 2.289 121 Q HA 0.199 4.539 4.340 0.000 0.000 0.273 121 Q C 1.029 177.077 176.000 0.081 0.000 1.029 121 Q CA 1.370 57.226 55.803 0.088 0.000 0.896 121 Q CB 0.575 29.334 28.738 0.033 0.000 1.182 121 Q HN 0.550 nan 8.270 nan 0.000 0.385 122 G N 3.463 112.251 108.800 -0.020 0.000 2.256 122 G HA2 -0.317 3.643 3.960 0.000 0.000 0.272 122 G HA3 -0.317 3.643 3.960 0.000 0.000 0.272 122 G C -0.951 173.988 174.900 0.065 0.000 1.076 122 G CA 0.505 45.591 45.100 -0.023 0.000 0.882 122 G HN 0.676 nan 8.290 nan 0.000 0.497 123 Y N -0.889 119.306 120.300 -0.175 0.000 2.633 123 Y HA 0.804 5.354 4.550 0.000 0.000 0.339 123 Y C -1.066 174.674 175.900 -0.267 0.000 1.045 123 Y CA -2.345 55.757 58.100 0.004 0.000 1.098 123 Y CB 1.467 40.038 38.460 0.183 0.000 1.296 123 Y HN 0.114 nan 8.280 nan 0.000 0.494 124 F N 3.166 122.738 119.950 -0.630 0.000 2.561 124 F HA 0.471 4.998 4.527 0.000 0.000 0.313 124 F C -0.422 175.016 175.800 -0.603 0.000 1.126 124 F CA -1.256 56.564 58.000 -0.300 0.000 0.918 124 F CB 1.595 40.517 39.000 -0.131 0.000 1.199 124 F HN 0.438 nan 8.300 nan 0.000 0.444 125 V N 1.063 121.021 119.914 0.073 0.000 2.637 125 V HA 0.366 4.486 4.120 0.000 0.000 0.296 125 V C 0.326 176.524 176.094 0.173 0.000 1.046 125 V CA -0.370 62.004 62.300 0.124 0.000 1.066 125 V CB 0.886 32.774 31.823 0.109 0.000 0.968 125 V HN 0.705 nan 8.190 nan 0.000 0.483 126 E N 3.137 123.456 120.200 0.197 0.000 2.392 126 E HA 0.486 4.836 4.350 0.000 0.000 0.259 126 E C 0.494 177.223 176.600 0.216 0.000 1.108 126 E CA 0.456 56.954 56.400 0.163 0.000 0.916 126 E CB 1.628 31.399 29.700 0.120 0.000 0.989 126 E HN 1.073 nan 8.360 nan 0.000 0.432 127 A N 1.617 124.517 122.820 0.133 0.000 2.250 127 A HA 0.123 4.443 4.320 0.000 0.000 0.283 127 A C 0.065 177.694 177.584 0.076 0.000 1.206 127 A CA -0.209 51.901 52.037 0.123 0.000 0.840 127 A CB 0.263 19.312 19.000 0.081 0.000 1.220 127 A HN 0.705 nan 8.150 nan 0.000 0.505 128 Q N -1.515 118.322 119.800 0.062 0.000 2.443 128 Q HA -0.134 4.206 4.340 0.000 0.000 0.337 128 Q C -2.299 173.738 176.000 0.061 0.000 1.401 128 Q CA 0.809 56.641 55.803 0.048 0.000 0.943 128 Q CB -1.727 27.029 28.738 0.031 0.000 1.177 128 Q HN 0.618 nan 8.270 nan 0.000 0.394 129 P HA 0.376 nan 4.420 nan 0.000 0.283 129 P C -0.664 176.567 177.300 -0.115 0.000 1.271 129 P CA -0.615 62.404 63.100 -0.136 0.000 0.841 129 P CB 1.016 32.246 31.700 -0.784 0.000 1.122 130 K N 1.137 121.428 120.400 -0.182 0.000 2.293 130 K HA 0.505 4.825 4.320 0.000 0.000 0.267 130 K C -0.670 175.739 176.600 -0.318 0.000 1.010 130 K CA -0.268 55.815 56.287 -0.341 0.000 0.875 130 K CB -0.119 31.966 32.500 -0.691 0.000 1.106 130 K HN 0.368 nan 8.250 nan 0.000 0.450 131 I N 4.999 125.409 120.570 -0.268 0.000 2.330 131 I HA 0.274 4.445 4.170 0.000 0.000 0.289 131 I C -0.509 175.472 176.117 -0.227 0.000 1.001 131 I CA -1.088 60.027 61.300 -0.308 0.000 1.193 131 I CB 1.415 39.246 38.000 -0.282 0.000 1.345 131 I HN 0.264 nan 8.210 nan 0.000 0.461 132 V N 6.137 125.901 119.914 -0.249 0.000 2.715 132 V HA 0.672 4.792 4.120 0.000 0.000 0.310 132 V C -1.239 174.718 176.094 -0.229 0.000 1.054 132 V CA -0.659 61.546 62.300 -0.158 0.000 0.928 132 V CB 2.088 33.849 31.823 -0.104 0.000 1.007 132 V HN 0.493 nan 8.190 nan 0.000 0.437 133 L N 4.779 125.909 121.223 -0.154 0.000 2.362 133 L HA 0.971 5.311 4.340 0.000 0.000 0.275 133 L C 0.875 177.562 176.870 -0.305 0.000 0.998 133 L CA 1.118 55.827 54.840 -0.219 0.000 0.820 133 L CB 1.350 43.363 42.059 -0.076 0.000 1.270 133 L HN 1.247 nan 8.230 nan 0.000 0.415 134 G N 1.733 110.191 108.800 -0.570 0.000 2.238 134 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 134 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 134 G C 0.104 174.792 174.900 -0.353 0.000 0.996 134 G CA -0.298 44.393 45.100 -0.682 0.000 0.632 134 G HN 0.464 nan 8.290 nan 0.000 0.503 135 Q N -0.337 119.238 119.800 -0.375 0.000 2.511 135 Q HA 0.559 4.899 4.340 0.000 0.000 0.289 135 Q C -1.459 174.419 176.000 -0.204 0.000 1.021 135 Q CA -0.793 54.771 55.803 -0.399 0.000 0.785 135 Q CB 1.857 29.952 28.738 -1.071 0.000 1.472 135 Q HN 0.245 nan 8.270 nan 0.000 0.411 136 E N 1.486 121.675 120.200 -0.017 0.000 2.179 136 E HA 0.258 4.608 4.350 0.000 0.000 0.275 136 E C -1.105 175.611 176.600 0.194 0.000 0.945 136 E CA -0.358 56.092 56.400 0.084 0.000 0.792 136 E CB 1.295 31.070 29.700 0.124 0.000 1.125 136 E HN 0.413 nan 8.360 nan 0.000 0.397 137 Q N 2.476 122.354 119.800 0.130 0.000 2.256 137 Q HA 0.199 4.539 4.340 0.000 0.000 0.254 137 Q C -0.503 175.506 176.000 0.014 0.000 0.916 137 Q CA -0.325 55.541 55.803 0.105 0.000 0.932 137 Q CB 1.139 29.907 28.738 0.049 0.000 1.207 137 Q HN 0.350 nan 8.270 nan 0.000 0.426 138 D N -0.076 120.309 120.400 -0.024 0.000 2.474 138 D HA 0.042 4.682 4.640 0.000 0.000 0.213 138 D C 0.210 176.482 176.300 -0.047 0.000 1.120 138 D CA 0.408 54.383 54.000 -0.041 0.000 0.836 138 D CB 0.768 41.542 40.800 -0.043 0.000 1.019 138 D HN 0.443 nan 8.370 nan 0.000 0.507 139 S N -0.953 114.706 115.700 -0.069 0.000 2.810 139 S HA 0.350 4.820 4.470 0.000 0.000 0.315 139 S C -0.786 173.815 174.600 0.002 0.000 1.138 139 S CA -0.774 57.400 58.200 -0.043 0.000 0.889 139 S CB 1.128 64.273 63.200 -0.092 0.000 1.236 139 S HN -0.011 nan 8.310 nan 0.000 0.548 140 Y N 1.256 121.501 120.300 -0.092 0.000 2.594 140 Y HA 0.482 5.032 4.550 0.000 0.000 0.344 140 Y C 1.225 177.067 175.900 -0.097 0.000 1.185 140 Y CA 0.405 58.455 58.100 -0.083 0.000 1.565 140 Y CB -0.542 37.879 38.460 -0.065 0.000 1.415 140 Y HN 1.235 nan 8.280 nan 0.000 0.488 141 G N 2.203 110.774 108.800 -0.381 0.000 2.179 141 G HA2 -0.084 3.876 3.960 0.000 0.000 0.220 141 G HA3 -0.084 3.876 3.960 0.000 0.000 0.220 141 G C 0.286 174.978 174.900 -0.346 0.000 0.990 141 G CA -0.174 44.703 45.100 -0.373 0.000 0.646 141 G HN 1.272 nan 8.290 nan 0.000 0.517 142 G N -1.516 107.020 108.800 -0.440 0.000 2.772 142 G HA2 0.613 4.573 3.960 0.000 0.000 0.284 142 G HA3 0.613 4.573 3.960 0.000 0.000 0.284 142 G C -0.208 174.237 174.900 -0.759 0.000 1.217 142 G CA 0.398 44.969 45.100 -0.882 0.000 0.831 142 G HN 0.897 nan 8.290 nan 0.000 0.523 143 K N -0.089 119.901 120.400 -0.683 0.000 3.619 143 K HA -0.132 4.188 4.320 0.000 0.000 0.275 143 K C -0.806 175.659 176.600 -0.225 0.000 0.993 143 K CA 0.469 56.542 56.287 -0.357 0.000 0.787 143 K CB -1.343 31.045 32.500 -0.187 0.000 1.431 143 K HN 0.262 nan 8.250 nan 0.000 0.451 144 F N 0.563 120.474 119.950 -0.066 0.000 2.382 144 F HA 0.301 4.828 4.527 0.000 0.000 0.331 144 F C 1.222 177.009 175.800 -0.021 0.000 1.121 144 F CA -0.995 56.973 58.000 -0.053 0.000 1.183 144 F CB 0.502 39.465 39.000 -0.060 0.000 1.207 144 F HN 0.059 nan 8.300 nan 0.000 0.555 145 D N 0.974 121.497 120.400 0.205 0.000 2.502 145 D HA 0.238 4.878 4.640 0.000 0.000 0.249 145 D C 0.978 177.338 176.300 0.100 0.000 1.092 145 D CA -0.520 53.550 54.000 0.117 0.000 0.839 145 D CB 1.507 42.360 40.800 0.088 0.000 1.264 145 D HN 0.541 nan 8.370 nan 0.000 0.511 146 R N 1.576 122.124 120.500 0.079 0.000 2.096 146 R HA -0.156 4.184 4.340 0.000 0.000 0.240 146 R C 1.712 178.040 176.300 0.046 0.000 1.139 146 R CA 2.075 58.210 56.100 0.058 0.000 0.952 146 R CB -0.029 30.299 30.300 0.048 0.000 0.854 146 R HN 0.463 nan 8.270 nan 0.000 0.436 147 S N -0.516 115.216 115.700 0.053 0.000 2.660 147 S HA -0.015 4.455 4.470 0.000 0.000 0.223 147 S C 1.131 175.781 174.600 0.083 0.000 0.963 147 S CA 0.345 58.578 58.200 0.054 0.000 0.932 147 S CB 0.301 63.532 63.200 0.051 0.000 0.775 147 S HN 0.427 nan 8.310 nan 0.000 0.531 148 Q N 1.213 121.071 119.800 0.097 0.000 2.214 148 Q HA 0.179 4.519 4.340 0.000 0.000 0.229 148 Q C 0.061 176.123 176.000 0.105 0.000 0.835 148 Q CA 0.022 55.911 55.803 0.143 0.000 0.953 148 Q CB 0.841 29.691 28.738 0.187 0.000 1.131 148 Q HN 0.707 nan 8.270 nan 0.000 0.501 149 S N 0.637 116.363 115.700 0.044 0.000 2.549 149 S HA 0.135 4.605 4.470 0.000 0.000 0.286 149 S C -0.292 174.286 174.600 -0.037 0.000 1.314 149 S CA -0.526 57.664 58.200 -0.017 0.000 1.062 149 S CB 0.322 63.501 63.200 -0.035 0.000 0.865 149 S HN 0.226 nan 8.310 nan 0.000 0.498 150 F N 3.721 123.514 119.950 -0.262 0.000 2.410 150 F HA 0.546 5.073 4.527 0.000 0.000 0.348 150 F C -0.148 175.414 175.800 -0.398 0.000 1.106 150 F CA -0.703 57.045 58.000 -0.421 0.000 1.163 150 F CB 1.064 39.754 39.000 -0.518 0.000 1.129 150 F HN 0.591 nan 8.300 nan 0.000 0.516 151 V N 7.377 126.669 119.914 -1.037 0.000 2.482 151 V HA 0.953 5.073 4.120 0.000 0.000 0.295 151 V C -0.471 175.016 176.094 -1.012 0.000 1.026 151 V CA 0.652 62.534 62.300 -0.696 0.000 0.856 151 V CB 0.660 32.272 31.823 -0.352 0.000 1.001 151 V HN 1.286 nan 8.190 nan 0.000 0.424 152 G N 5.456 113.871 108.800 -0.642 0.000 2.491 152 G HA2 0.238 4.198 3.960 0.000 0.000 0.183 152 G HA3 0.238 4.198 3.960 0.000 0.000 0.183 152 G C -1.241 173.766 174.900 0.179 0.000 1.221 152 G CA -0.265 44.563 45.100 -0.453 0.000 0.996 152 G HN 0.782 nan 8.290 nan 0.000 0.474 153 E N -0.362 120.047 120.200 0.349 0.000 2.246 153 E HA 0.641 4.991 4.350 0.000 0.000 0.266 153 E C -1.179 175.834 176.600 0.688 0.000 0.880 153 E CA -0.494 56.251 56.400 0.574 0.000 0.762 153 E CB 2.734 32.748 29.700 0.523 0.000 1.180 153 E HN 0.410 nan 8.360 nan 0.000 0.416 154 I N 1.715 122.678 120.570 0.654 0.000 2.509 154 I HA 0.678 4.848 4.170 0.000 0.000 0.293 154 I C 0.204 176.493 176.117 0.287 0.000 1.020 154 I CA -0.404 61.138 61.300 0.403 0.000 1.088 154 I CB 2.137 40.208 38.000 0.118 0.000 1.267 154 I HN 0.626 nan 8.210 nan 0.000 0.430 155 G N 2.028 110.837 108.800 0.015 0.000 2.608 155 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 155 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 155 G C -1.385 172.984 174.900 -0.886 0.000 1.425 155 G CA -0.554 44.209 45.100 -0.561 0.000 0.787 155 G HN 0.488 nan 8.290 nan 0.000 0.484 156 D N -1.073 118.364 120.400 -1.605 0.000 2.689 156 D HA -0.136 4.504 4.640 0.000 0.000 0.237 156 D C 0.127 175.997 176.300 -0.715 0.000 1.148 156 D CA 0.518 53.945 54.000 -0.956 0.000 0.656 156 D CB -0.566 40.112 40.800 -0.204 0.000 1.050 156 D HN 0.369 nan 8.370 nan 0.000 0.426 157 L N 0.955 121.491 121.223 -1.144 0.000 2.276 157 L HA 0.471 4.811 4.340 0.000 0.000 0.286 157 L C -0.755 175.764 176.870 -0.585 0.000 1.061 157 L CA -0.336 54.228 54.840 -0.460 0.000 0.807 157 L CB 0.062 41.992 42.059 -0.215 0.000 1.177 157 L HN 0.088 nan 8.230 nan 0.000 0.429 158 Y N 4.975 125.229 120.300 -0.076 0.000 2.553 158 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 158 Y C -0.047 175.568 175.900 -0.475 0.000 1.019 158 Y CA -0.737 57.147 58.100 -0.360 0.000 1.032 158 Y CB 2.140 40.203 38.460 -0.662 0.000 1.284 158 Y HN 0.514 nan 8.280 nan 0.000 0.466 159 M N 3.092 122.439 119.600 -0.421 0.000 2.224 159 M HA 0.338 4.818 4.480 0.000 0.000 0.281 159 M C -1.984 174.172 176.300 -0.240 0.000 1.025 159 M CA -0.363 54.806 55.300 -0.219 0.000 0.954 159 M CB 1.662 34.236 32.600 -0.043 0.000 1.639 159 M HN 0.686 nan 8.290 nan 0.000 0.461 160 W N 2.523 123.914 121.300 0.151 0.000 2.578 160 W HA 0.304 4.964 4.660 0.000 0.000 0.353 160 W C 0.412 177.034 176.519 0.172 0.000 1.088 160 W CA -0.330 57.096 57.345 0.135 0.000 1.235 160 W CB 1.109 30.622 29.460 0.087 0.000 1.362 160 W HN 0.617 nan 8.180 nan 0.000 0.592 161 D N -0.164 120.461 120.400 0.375 0.000 2.460 161 D HA 0.042 4.682 4.640 0.000 0.000 0.229 161 D C -0.052 176.390 176.300 0.238 0.000 1.170 161 D CA 0.022 54.202 54.000 0.301 0.000 0.827 161 D CB -0.151 40.787 40.800 0.230 0.000 0.973 161 D HN 0.133 nan 8.370 nan 0.000 0.496 162 S N -1.495 114.346 115.700 0.234 0.000 2.627 162 S HA 0.530 5.000 4.470 0.000 0.000 0.283 162 S C -0.400 174.217 174.600 0.028 0.000 1.127 162 S CA -0.974 57.283 58.200 0.095 0.000 0.863 162 S CB 1.871 65.098 63.200 0.046 0.000 1.121 162 S HN -0.049 nan 8.310 nan 0.000 0.479 163 V N 2.347 122.225 119.914 -0.060 0.000 2.338 163 V HA 0.226 4.346 4.120 0.000 0.000 0.255 163 V C -0.241 175.749 176.094 -0.174 0.000 1.082 163 V CA -0.473 61.756 62.300 -0.118 0.000 0.951 163 V CB -0.350 31.392 31.823 -0.136 0.000 1.102 163 V HN 0.694 nan 8.190 nan 0.000 0.489 164 L N 9.803 130.871 121.223 -0.259 0.000 2.513 164 L HA 0.256 4.596 4.340 0.000 0.000 0.272 164 L C -1.445 175.219 176.870 -0.344 0.000 1.187 164 L CA -0.770 53.836 54.840 -0.390 0.000 0.895 164 L CB 0.206 41.889 42.059 -0.627 0.000 1.147 164 L HN 0.426 nan 8.230 nan 0.000 0.483 165 P HA 0.096 nan 4.420 nan 0.000 0.271 165 P C -2.238 174.852 177.300 -0.350 0.000 1.233 165 P CA -1.238 61.715 63.100 -0.244 0.000 0.789 165 P CB -0.014 31.578 31.700 -0.179 0.000 0.951 166 P HA -0.223 nan 4.420 nan 0.000 0.216 166 P C 1.567 178.653 177.300 -0.356 0.000 1.153 166 P CA 1.797 64.630 63.100 -0.444 0.000 0.858 166 P CB -0.207 31.452 31.700 -0.069 0.000 0.789 167 E N -0.671 119.402 120.200 -0.211 0.000 2.085 167 E HA -0.227 4.123 4.350 0.000 0.000 0.194 167 E C 1.595 178.074 176.600 -0.203 0.000 0.994 167 E CA 1.241 57.545 56.400 -0.160 0.000 0.801 167 E CB -1.289 28.343 29.700 -0.115 0.000 0.743 167 E HN 0.270 nan 8.360 nan 0.000 0.453 168 N N 1.176 119.714 118.700 -0.270 0.000 2.142 168 N HA -0.036 4.704 4.740 0.000 0.000 0.186 168 N C 2.096 177.395 175.510 -0.351 0.000 1.023 168 N CA 0.758 53.618 53.050 -0.317 0.000 0.852 168 N CB -0.285 37.958 38.487 -0.407 0.000 0.998 168 N HN 0.213 nan 8.380 nan 0.000 0.424 169 I N 0.654 120.957 120.570 -0.445 0.000 2.208 169 I HA -0.247 3.923 4.170 0.000 0.000 0.245 169 I C 2.013 178.010 176.117 -0.200 0.000 1.097 169 I CA 0.796 61.837 61.300 -0.431 0.000 1.363 169 I CB -0.111 37.366 38.000 -0.872 0.000 1.051 169 I HN 0.077 nan 8.210 nan 0.000 0.413 170 L N -0.365 120.739 121.223 -0.199 0.000 2.046 170 L HA -0.210 4.130 4.340 0.000 0.000 0.208 170 L C 2.627 179.499 176.870 0.002 0.000 1.077 170 L CA 1.244 56.071 54.840 -0.021 0.000 0.747 170 L CB -0.339 41.707 42.059 -0.021 0.000 0.896 170 L HN 0.120 nan 8.230 nan 0.000 0.432 171 S N -0.768 114.888 115.700 -0.073 0.000 2.399 171 S HA -0.147 4.323 4.470 0.000 0.000 0.231 171 S C 2.059 176.616 174.600 -0.071 0.000 1.022 171 S CA 1.069 59.223 58.200 -0.077 0.000 0.983 171 S CB -0.164 62.974 63.200 -0.102 0.000 0.803 171 S HN 0.523 nan 8.310 nan 0.000 0.480 172 A N 0.019 122.814 122.820 -0.043 0.000 1.897 172 A HA -0.037 4.283 4.320 0.000 0.000 0.215 172 A C 1.915 179.413 177.584 -0.143 0.000 1.181 172 A CA 1.185 53.231 52.037 0.014 0.000 0.620 172 A CB -0.820 18.302 19.000 0.205 0.000 0.821 172 A HN 0.587 nan 8.150 nan 0.000 0.443 173 Y N 0.562 120.662 120.300 -0.333 0.000 2.200 173 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 173 Y C 2.201 177.925 175.900 -0.293 0.000 1.137 173 Y CA 2.152 59.902 58.100 -0.583 0.000 1.163 173 Y CB -0.470 37.856 38.460 -0.223 0.000 0.988 173 Y HN 0.398 nan 8.280 nan 0.000 0.518 174 Q N -0.359 119.269 119.800 -0.288 0.000 2.541 174 Q HA 0.087 4.427 4.340 0.000 0.000 0.215 174 Q C 1.452 177.303 176.000 -0.248 0.000 0.977 174 Q CA 0.891 56.517 55.803 -0.294 0.000 0.934 174 Q CB -0.174 28.487 28.738 -0.128 0.000 0.988 174 Q HN 0.751 nan 8.270 nan 0.000 0.521 175 G N 0.098 108.760 108.800 -0.229 0.000 2.176 175 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 175 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 175 G C 0.353 175.204 174.900 -0.082 0.000 0.986 175 G CA 0.340 45.349 45.100 -0.152 0.000 0.643 175 G HN 0.373 nan 8.290 nan 0.000 0.522 176 T N 0.277 114.782 114.554 -0.082 0.000 3.401 176 T HA 0.632 4.982 4.350 0.000 0.000 0.341 176 T C -2.153 172.505 174.700 -0.069 0.000 1.674 176 T CA -1.184 60.881 62.100 -0.059 0.000 1.600 176 T CB 2.513 71.350 68.868 -0.052 0.000 0.974 176 T HN 0.295 nan 8.240 nan 0.000 0.672 177 P HA 0.399 nan 4.420 nan 0.000 0.274 177 P C -0.540 176.706 177.300 -0.089 0.000 1.246 177 P CA -0.701 62.330 63.100 -0.115 0.000 0.795 177 P CB 0.948 32.465 31.700 -0.304 0.000 1.006 178 L N 2.402 123.634 121.223 0.015 0.000 2.326 178 L HA 0.388 4.728 4.340 0.000 0.000 0.278 178 L C -1.990 175.006 176.870 0.210 0.000 1.092 178 L CA -1.807 53.082 54.840 0.081 0.000 0.810 178 L CB -0.646 41.437 42.059 0.041 0.000 1.153 178 L HN 0.249 nan 8.230 nan 0.000 0.439 179 P HA 0.013 nan 4.420 nan 0.000 0.261 179 P C -0.832 176.594 177.300 0.210 0.000 1.165 179 P CA 0.311 63.488 63.100 0.128 0.000 0.759 179 P CB 0.446 32.211 31.700 0.108 0.000 0.772 180 A N 3.256 126.076 122.820 -0.001 0.000 2.311 180 A HA 0.461 4.781 4.320 0.000 0.000 0.334 180 A C 0.852 178.383 177.584 -0.089 0.000 1.139 180 A CA -0.507 51.338 52.037 -0.320 0.000 0.830 180 A CB 0.719 19.147 19.000 -0.953 0.000 1.234 180 A HN 0.585 nan 8.150 nan 0.000 0.483 181 N N 0.626 119.297 118.700 -0.047 0.000 2.368 181 N HA 0.077 4.817 4.740 0.000 0.000 0.178 181 N C 0.821 176.349 175.510 0.030 0.000 1.076 181 N CA 0.747 53.819 53.050 0.037 0.000 0.889 181 N CB -0.209 38.339 38.487 0.101 0.000 1.040 181 N HN 0.558 nan 8.380 nan 0.000 0.463 182 I N -0.603 119.972 120.570 0.010 0.000 2.594 182 I HA 0.113 4.283 4.170 0.000 0.000 0.237 182 I C -0.192 175.944 176.117 0.032 0.000 1.071 182 I CA 0.350 61.681 61.300 0.050 0.000 1.427 182 I CB 0.036 38.095 38.000 0.099 0.000 1.218 182 I HN 0.011 nan 8.210 nan 0.000 0.444 183 L N 1.373 122.596 121.223 -0.000 0.000 2.333 183 L HA 0.466 4.806 4.340 0.000 0.000 0.280 183 L C -0.946 175.913 176.870 -0.020 0.000 1.004 183 L CA -0.117 54.739 54.840 0.027 0.000 0.820 183 L CB 1.129 43.250 42.059 0.102 0.000 1.247 183 L HN 0.097 nan 8.230 nan 0.000 0.416 184 D N 2.068 122.484 120.400 0.026 0.000 2.757 184 D HA 0.071 4.711 4.640 0.000 0.000 0.249 184 D C 0.310 176.642 176.300 0.054 0.000 1.168 184 D CA -0.403 53.657 54.000 0.100 0.000 0.870 184 D CB 1.663 42.545 40.800 0.137 0.000 1.411 184 D HN 0.578 nan 8.370 nan 0.000 0.525 185 W N 2.741 123.780 121.300 -0.435 0.000 2.402 185 W HA -0.130 4.530 4.660 0.000 0.000 0.286 185 W C 1.100 177.564 176.519 -0.090 0.000 1.221 185 W CA 0.666 57.792 57.345 -0.365 0.000 1.257 185 W CB 0.546 29.614 29.460 -0.652 0.000 1.120 185 W HN 0.565 nan 8.180 nan 0.000 0.551 186 Q N -0.415 119.492 119.800 0.178 0.000 2.451 186 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 186 Q C 0.388 176.414 176.000 0.043 0.000 0.947 186 Q CA 0.687 56.556 55.803 0.110 0.000 0.937 186 Q CB 0.348 29.203 28.738 0.196 0.000 1.025 186 Q HN 0.072 nan 8.270 nan 0.000 0.511 187 A N 0.753 123.590 122.820 0.028 0.000 3.307 187 A HA 0.387 4.707 4.320 0.000 0.000 0.289 187 A C -1.433 176.126 177.584 -0.041 0.000 1.138 187 A CA -0.541 51.508 52.037 0.021 0.000 0.860 187 A CB 0.212 19.243 19.000 0.052 0.000 1.318 187 A HN 0.181 nan 8.150 nan 0.000 0.551 188 L N 1.175 122.366 121.223 -0.053 0.000 2.272 188 L HA 0.525 4.865 4.340 0.000 0.000 0.289 188 L C -0.225 176.687 176.870 0.070 0.000 1.032 188 L CA -0.305 54.521 54.840 -0.023 0.000 0.810 188 L CB 1.204 43.208 42.059 -0.093 0.000 1.205 188 L HN 0.489 nan 8.230 nan 0.000 0.422 189 N N 4.320 123.015 118.700 -0.007 0.000 2.439 189 N HA 0.218 4.958 4.740 0.000 0.000 0.243 189 N C -1.393 174.187 175.510 0.118 0.000 1.088 189 N CA -0.075 53.003 53.050 0.046 0.000 0.940 189 N CB 0.047 38.513 38.487 -0.035 0.000 1.180 189 N HN 0.502 nan 8.380 nan 0.000 0.505 190 Y N -0.015 120.316 120.300 0.052 0.000 2.602 190 Y HA 0.722 5.272 4.550 0.000 0.000 0.342 190 Y C -0.821 175.097 175.900 0.030 0.000 1.029 190 Y CA -1.171 56.965 58.100 0.061 0.000 1.080 190 Y CB 1.319 39.874 38.460 0.157 0.000 1.284 190 Y HN 0.214 nan 8.280 nan 0.000 0.485 191 E N 2.346 122.642 120.200 0.160 0.000 2.265 191 E HA 0.404 4.754 4.350 0.000 0.000 0.262 191 E C -1.433 175.204 176.600 0.061 0.000 0.889 191 E CA -0.527 55.897 56.400 0.040 0.000 0.789 191 E CB 2.186 31.884 29.700 -0.004 0.000 1.221 191 E HN 0.652 nan 8.360 nan 0.000 0.414 192 I N 3.306 123.925 120.570 0.082 0.000 2.474 192 I HA 0.228 4.398 4.170 0.000 0.000 0.287 192 I C 0.015 176.056 176.117 -0.125 0.000 1.048 192 I CA -0.121 61.157 61.300 -0.036 0.000 1.383 192 I CB 0.385 38.420 38.000 0.060 0.000 1.412 192 I HN 0.237 nan 8.210 nan 0.000 0.531 193 R N 4.473 124.812 120.500 -0.269 0.000 2.575 193 R HA 0.555 4.895 4.340 0.000 0.000 0.293 193 R C 0.148 176.348 176.300 -0.167 0.000 0.983 193 R CA -0.136 55.799 56.100 -0.275 0.000 0.887 193 R CB 1.619 31.578 30.300 -0.569 0.000 1.184 193 R HN 0.903 nan 8.270 nan 0.000 0.445 194 G N 2.201 110.979 108.800 -0.037 0.000 2.528 194 G HA2 -0.368 3.592 3.960 0.000 0.000 0.262 194 G HA3 -0.368 3.592 3.960 0.000 0.000 0.262 194 G C -1.060 173.904 174.900 0.107 0.000 1.200 194 G CA 0.094 45.223 45.100 0.048 0.000 0.951 194 G HN 0.529 nan 8.290 nan 0.000 0.566 195 Y N 1.407 121.691 120.300 -0.026 0.000 2.751 195 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 195 Y C 0.288 176.148 175.900 -0.066 0.000 1.122 195 Y CA -0.940 57.142 58.100 -0.030 0.000 1.367 195 Y CB 0.482 38.939 38.460 -0.005 0.000 1.242 195 Y HN 1.087 nan 8.280 nan 0.000 0.505 196 V N 7.230 127.095 119.914 -0.081 0.000 2.668 196 V HA 0.611 4.731 4.120 0.000 0.000 0.304 196 V C -1.546 174.449 176.094 -0.165 0.000 1.071 196 V CA -0.699 61.408 62.300 -0.322 0.000 0.894 196 V CB 1.625 33.112 31.823 -0.560 0.000 1.008 196 V HN 0.410 nan 8.190 nan 0.000 0.425 197 I N 6.490 126.955 120.570 -0.175 0.000 2.648 197 I HA 0.514 4.684 4.170 0.000 0.000 0.304 197 I C -0.238 175.880 176.117 0.002 0.000 1.009 197 I CA -0.762 60.516 61.300 -0.038 0.000 1.114 197 I CB 2.007 39.992 38.000 -0.024 0.000 1.293 197 I HN 0.545 nan 8.210 nan 0.000 0.449 198 I N 5.283 125.868 120.570 0.024 0.000 2.306 198 I HA 0.208 4.378 4.170 0.000 0.000 0.288 198 I C 0.162 176.274 176.117 -0.007 0.000 1.036 198 I CA -0.334 60.956 61.300 -0.017 0.000 1.221 198 I CB 0.347 38.300 38.000 -0.078 0.000 1.385 198 I HN 0.290 nan 8.210 nan 0.000 0.472 199 K N 7.580 127.987 120.400 0.012 0.000 2.166 199 K HA 0.577 4.898 4.320 0.000 0.000 0.245 199 K C -2.494 174.118 176.600 0.019 0.000 0.967 199 K CA -2.078 54.226 56.287 0.028 0.000 0.863 199 K CB 1.306 33.843 32.500 0.061 0.000 1.107 199 K HN 0.136 nan 8.250 nan 0.000 0.436 200 P HA -0.010 nan 4.420 nan 0.000 0.268 200 P C -0.205 177.080 177.300 -0.026 0.000 1.205 200 P CA -0.561 62.532 63.100 -0.011 0.000 0.771 200 P CB 0.412 32.107 31.700 -0.010 0.000 0.858 201 L N 5.342 126.501 121.223 -0.106 0.000 2.369 201 L HA 0.077 4.417 4.340 0.000 0.000 0.279 201 L C 0.803 177.499 176.870 -0.289 0.000 1.108 201 L CA 0.264 54.925 54.840 -0.299 0.000 0.852 201 L CB -0.062 41.724 42.059 -0.455 0.000 1.169 201 L HN 0.272 nan 8.230 nan 0.000 0.452 202 V N 2.988 122.767 119.914 -0.224 0.000 3.605 202 V HA 0.149 4.269 4.120 0.000 0.000 0.284 202 V C 0.827 176.932 176.094 0.018 0.000 1.386 202 V CA 0.057 62.332 62.300 -0.043 0.000 1.053 202 V CB -0.363 31.516 31.823 0.094 0.000 0.857 202 V HN 0.875 nan 8.190 nan 0.000 0.436 203 W N 0.490 121.790 121.300 0.001 0.000 3.391 203 W HA 0.730 5.390 4.660 0.000 0.000 0.372 203 W C -0.298 176.157 176.519 -0.106 0.000 1.171 203 W CA -0.520 56.770 57.345 -0.091 0.000 1.862 203 W CB -0.802 28.506 29.460 -0.254 0.000 1.048 203 W HN 0.115 nan 8.180 nan 0.000 0.726 204 V N 0.000 119.853 119.914 -0.102 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 204 V CB 0.000 31.698 31.823 -0.208 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556