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 1t61_1_A DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.844 174.900 -0.093 0.000 0.946 5 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 6 F N 0.759 120.716 119.950 0.012 0.000 2.471 6 F HA 0.617 5.144 4.527 -0.000 0.000 0.353 6 F C 0.917 176.731 175.800 0.023 0.000 1.113 6 F CA -0.118 57.892 58.000 0.018 0.000 1.262 6 F CB 0.948 39.953 39.000 0.008 0.000 1.146 6 F HN -0.021 nan 8.300 nan 0.000 0.578 7 L N 3.275 124.619 121.223 0.201 0.000 2.370 7 L HA 0.766 5.106 4.340 -0.000 0.000 0.266 7 L C -1.030 175.920 176.870 0.134 0.000 1.002 7 L CA -1.138 53.781 54.840 0.131 0.000 0.818 7 L CB 2.257 44.368 42.059 0.087 0.000 1.325 7 L HN 0.380 nan 8.230 nan 0.000 0.418 8 V N 1.027 121.006 119.914 0.108 0.000 2.686 8 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 8 V C -0.586 175.573 176.094 0.109 0.000 1.065 8 V CA 0.046 62.429 62.300 0.138 0.000 0.894 8 V CB 2.470 34.390 31.823 0.162 0.000 1.004 8 V HN 0.830 nan 8.190 nan 0.000 0.424 9 T N 7.078 121.711 114.554 0.132 0.000 2.824 9 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 9 T C -0.527 174.177 174.700 0.007 0.000 0.995 9 T CA -0.392 61.706 62.100 -0.003 0.000 1.009 9 T CB 1.207 70.065 68.868 -0.017 0.000 0.955 9 T HN 0.781 nan 8.240 nan 0.000 0.452 10 R N 1.514 121.863 120.500 -0.252 0.000 2.670 10 R HA 0.397 4.737 4.340 -0.000 0.000 0.289 10 R C -1.158 174.817 176.300 -0.543 0.000 0.965 10 R CA -0.693 55.160 56.100 -0.413 0.000 0.899 10 R CB 0.900 30.928 30.300 -0.454 0.000 1.173 10 R HN 0.683 nan 8.270 nan 0.000 0.456 11 H N 1.816 120.783 119.070 -0.171 0.000 2.505 11 H HA 0.120 4.676 4.556 -0.000 0.000 0.338 11 H C 0.653 175.919 175.328 -0.104 0.000 1.057 11 H CA -0.213 55.798 56.048 -0.063 0.000 1.202 11 H CB 2.376 32.155 29.762 0.028 0.000 1.466 11 H HN 0.795 nan 8.280 nan 0.000 0.499 12 S N 2.249 117.967 115.700 0.029 0.000 2.406 12 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 12 S C 0.762 175.382 174.600 0.033 0.000 1.020 12 S CA 0.586 58.783 58.200 -0.005 0.000 0.965 12 S CB 0.062 63.259 63.200 -0.005 0.000 0.798 12 S HN 0.776 nan 8.310 nan 0.000 0.488 13 Q N 0.930 120.781 119.800 0.085 0.000 2.503 13 Q HA -0.151 4.189 4.340 -0.000 0.000 0.267 13 Q C -0.006 176.028 176.000 0.057 0.000 1.030 13 Q CA 0.975 56.828 55.803 0.083 0.000 1.041 13 Q CB -2.527 26.248 28.738 0.063 0.000 1.406 13 Q HN 0.942 nan 8.270 nan 0.000 0.524 14 T N -6.316 108.266 114.554 0.047 0.000 2.787 14 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 14 T C 0.883 175.593 174.700 0.016 0.000 1.221 14 T CA -0.201 61.910 62.100 0.017 0.000 1.006 14 T CB 1.442 70.308 68.868 -0.004 0.000 1.328 14 T HN 0.106 nan 8.240 nan 0.000 0.509 15 T N -1.641 112.907 114.554 -0.010 0.000 3.160 15 T HA 0.157 4.507 4.350 -0.000 0.000 0.257 15 T C -0.039 174.642 174.700 -0.030 0.000 1.147 15 T CA 0.228 62.319 62.100 -0.013 0.000 1.064 15 T CB -0.481 68.365 68.868 -0.036 0.000 0.949 15 T HN 0.595 nan 8.240 nan 0.000 0.526 16 D N 2.168 122.548 120.400 -0.034 0.000 2.193 16 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 16 D C -0.563 175.700 176.300 -0.062 0.000 1.034 16 D CA -0.538 53.428 54.000 -0.055 0.000 0.902 16 D CB 1.195 41.965 40.800 -0.049 0.000 1.182 16 D HN 0.161 nan 8.370 nan 0.000 0.436 17 D N 2.292 122.625 120.400 -0.111 0.000 2.458 17 D HA 0.114 4.754 4.640 -0.000 0.000 0.243 17 D C -1.770 174.510 176.300 -0.033 0.000 1.146 17 D CA -0.617 53.315 54.000 -0.113 0.000 0.877 17 D CB 0.374 40.921 40.800 -0.422 0.000 1.176 17 D HN 0.110 nan 8.370 nan 0.000 0.461 18 P HA 0.115 nan 4.420 nan 0.000 0.276 18 P C -0.722 176.607 177.300 0.048 0.000 1.252 18 P CA -0.584 62.510 63.100 -0.011 0.000 0.802 18 P CB 1.005 32.657 31.700 -0.081 0.000 1.035 19 Q N 0.170 119.976 119.800 0.010 0.000 2.245 19 Q HA 0.341 4.681 4.340 -0.000 0.000 0.256 19 Q C -0.906 175.105 176.000 0.018 0.000 0.942 19 Q CA -0.625 55.204 55.803 0.043 0.000 0.896 19 Q CB 0.904 29.660 28.738 0.030 0.000 1.272 19 Q HN 0.447 nan 8.270 nan 0.000 0.442 20 c N 5.633 124.249 118.600 0.027 0.000 2.648 20 c HA 0.234 4.804 4.570 -0.000 0.000 0.419 20 c C -1.910 172.221 174.090 0.069 0.000 1.352 20 c CA -0.904 55.441 56.329 0.027 0.000 1.816 20 c CB -0.695 41.820 42.510 0.009 0.000 2.598 20 c HN 0.732 nan 8.230 nan 0.000 0.598 21 P HA 0.112 nan 4.420 nan 0.000 0.269 21 P C -2.481 174.878 177.300 0.099 0.000 1.211 21 P CA -0.545 62.651 63.100 0.161 0.000 0.781 21 P CB -0.208 31.653 31.700 0.269 0.000 0.877 22 P HA 0.048 nan 4.420 nan 0.000 0.265 22 P C 0.940 178.264 177.300 0.040 0.000 1.193 22 P CA 1.466 64.598 63.100 0.053 0.000 0.765 22 P CB 0.029 31.757 31.700 0.048 0.000 0.823 23 G N 1.515 110.331 108.800 0.027 0.000 2.217 23 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 23 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 23 G C 0.273 175.182 174.900 0.016 0.000 0.990 23 G CA 0.310 45.417 45.100 0.012 0.000 0.627 23 G HN 0.824 nan 8.290 nan 0.000 0.522 24 T N -1.398 113.175 114.554 0.031 0.000 2.940 24 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 24 T C -0.434 174.282 174.700 0.027 0.000 1.033 24 T CA -0.535 61.585 62.100 0.033 0.000 1.033 24 T CB 2.423 71.322 68.868 0.052 0.000 1.079 24 T HN 0.427 nan 8.240 nan 0.000 0.496 25 K N 1.310 121.723 120.400 0.021 0.000 2.259 25 K HA 0.598 4.917 4.320 -0.000 0.000 0.252 25 K C -0.699 175.896 176.600 -0.008 0.000 0.936 25 K CA -1.034 55.261 56.287 0.014 0.000 0.810 25 K CB 1.973 34.486 32.500 0.021 0.000 1.143 25 K HN 0.563 nan 8.250 nan 0.000 0.427 26 I N 3.244 123.801 120.570 -0.021 0.000 2.588 26 I HA -0.039 4.131 4.170 -0.000 0.000 0.283 26 I C 0.282 176.369 176.117 -0.051 0.000 1.119 26 I CA 0.179 61.431 61.300 -0.080 0.000 1.419 26 I CB 0.276 38.232 38.000 -0.074 0.000 1.394 26 I HN 0.725 nan 8.210 nan 0.000 0.562 27 L N 6.940 128.107 121.223 -0.093 0.000 2.347 27 L HA 0.238 4.578 4.340 -0.000 0.000 0.196 27 L C -0.560 176.382 176.870 0.119 0.000 1.072 27 L CA -0.079 54.778 54.840 0.028 0.000 0.817 27 L CB -0.063 42.036 42.059 0.066 0.000 1.029 27 L HN 0.756 nan 8.230 nan 0.000 0.478 28 Y N -2.973 117.258 120.300 -0.115 0.000 2.702 28 Y HA 0.514 5.064 4.550 -0.000 0.000 0.336 28 Y C -1.235 174.530 175.900 -0.225 0.000 1.203 28 Y CA -1.572 56.473 58.100 -0.093 0.000 1.072 28 Y CB 0.618 39.075 38.460 -0.004 0.000 1.327 28 Y HN -0.071 nan 8.280 nan 0.000 0.456 29 H N 0.211 119.369 119.070 0.147 0.000 2.573 29 H HA 0.876 5.432 4.556 -0.000 0.000 0.351 29 H C 0.162 175.574 175.328 0.140 0.000 1.163 29 H CA -0.021 56.038 56.048 0.020 0.000 1.205 29 H CB 2.118 31.861 29.762 -0.031 0.000 1.605 29 H HN 1.093 nan 8.280 nan 0.000 0.525 30 G N 0.004 108.892 108.800 0.146 0.000 2.664 30 G HA2 0.278 4.237 3.960 -0.000 0.000 0.303 30 G HA3 0.278 4.237 3.960 -0.000 0.000 0.303 30 G C -1.895 172.948 174.900 -0.095 0.000 1.243 30 G CA -0.644 44.511 45.100 0.092 0.000 0.826 30 G HN 0.397 nan 8.290 nan 0.000 0.498 31 Y N 0.502 121.017 120.300 0.359 0.000 2.387 31 Y HA 0.551 5.101 4.550 0.001 0.000 0.336 31 Y C 0.666 176.918 175.900 0.586 0.000 1.067 31 Y CA -0.537 57.806 58.100 0.405 0.000 1.114 31 Y CB 2.336 41.009 38.460 0.355 0.000 1.208 31 Y HN 0.262 nan 8.280 nan 0.000 0.458 32 S N 3.933 120.062 115.700 0.715 0.000 2.503 32 S HA 0.142 4.612 4.470 -0.000 0.000 0.317 32 S C -0.505 174.442 174.600 0.579 0.000 1.162 32 S CA -0.368 58.204 58.200 0.619 0.000 1.124 32 S CB -0.521 62.956 63.200 0.462 0.000 1.207 32 S HN 0.421 nan 8.310 nan 0.000 0.538 33 L N 5.091 126.503 121.223 0.314 0.000 2.281 33 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 33 L C 0.533 177.322 176.870 -0.136 0.000 1.074 33 L CA -0.003 54.693 54.840 -0.240 0.000 0.817 33 L CB 0.843 42.671 42.059 -0.386 0.000 1.168 33 L HN 0.535 nan 8.230 nan 0.000 0.434 34 L N 6.099 127.212 121.223 -0.183 0.000 2.185 34 L HA 0.330 4.670 4.340 -0.000 0.000 0.198 34 L C -0.446 176.440 176.870 0.027 0.000 1.079 34 L CA 0.953 55.747 54.840 -0.076 0.000 0.780 34 L CB -0.105 41.891 42.059 -0.106 0.000 0.955 34 L HN 0.776 nan 8.230 nan 0.000 0.462 35 Y N -2.675 117.489 120.300 -0.228 0.000 2.779 35 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 35 Y C -1.155 174.723 175.900 -0.035 0.000 1.252 35 Y CA -1.549 56.452 58.100 -0.166 0.000 1.072 35 Y CB 0.215 38.581 38.460 -0.156 0.000 1.343 35 Y HN -0.084 nan 8.280 nan 0.000 0.450 36 V N -0.506 119.443 119.914 0.059 0.000 3.074 36 V HA 0.797 4.916 4.120 -0.000 0.000 0.314 36 V C -1.223 174.951 176.094 0.133 0.000 1.117 36 V CA -0.937 61.389 62.300 0.043 0.000 1.014 36 V CB 1.858 33.618 31.823 -0.106 0.000 1.057 36 V HN 1.064 nan 8.190 nan 0.000 0.438 37 Q N 0.595 120.523 119.800 0.215 0.000 2.294 37 Q HA 0.681 5.021 4.340 -0.000 0.000 0.264 37 Q C -0.642 175.544 176.000 0.311 0.000 0.992 37 Q CA -0.215 55.727 55.803 0.232 0.000 0.747 37 Q CB 1.692 30.568 28.738 0.229 0.000 1.262 37 Q HN 1.364 nan 8.270 nan 0.000 0.452 38 G N 2.641 111.522 108.800 0.135 0.000 2.513 38 G HA2 0.299 4.259 3.960 -0.000 0.000 0.317 38 G HA3 0.299 4.259 3.960 -0.000 0.000 0.317 38 G C -0.258 174.683 174.900 0.068 0.000 1.277 38 G CA -0.521 44.686 45.100 0.178 0.000 0.955 38 G HN 0.972 nan 8.290 nan 0.000 0.484 39 N N 1.710 120.435 118.700 0.042 0.000 2.735 39 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 39 N C 0.437 175.956 175.510 0.015 0.000 1.083 39 N CA 0.772 53.798 53.050 -0.040 0.000 0.703 39 N CB -0.254 38.153 38.487 -0.134 0.000 1.005 39 N HN 0.791 nan 8.380 nan 0.000 0.550 40 E N -2.875 117.379 120.200 0.090 0.000 3.801 40 E HA -0.236 4.113 4.350 -0.000 0.000 0.319 40 E C -0.463 176.160 176.600 0.038 0.000 0.784 40 E CA 0.870 57.321 56.400 0.084 0.000 1.183 40 E CB -0.857 28.875 29.700 0.052 0.000 1.601 40 E HN 0.517 nan 8.360 nan 0.000 0.441 41 R N 0.274 120.794 120.500 0.032 0.000 2.387 41 R HA 0.633 4.973 4.340 -0.000 0.000 0.314 41 R C -0.064 176.259 176.300 0.038 0.000 0.958 41 R CA 0.140 56.245 56.100 0.008 0.000 0.846 41 R CB 1.684 31.971 30.300 -0.021 0.000 1.147 41 R HN 0.108 nan 8.270 nan 0.000 0.447 42 A N 2.482 125.325 122.820 0.038 0.000 2.316 42 A HA 0.373 4.693 4.320 -0.000 0.000 0.284 42 A C -0.832 176.810 177.584 0.097 0.000 1.115 42 A CA -0.199 51.903 52.037 0.108 0.000 0.812 42 A CB 0.523 19.555 19.000 0.052 0.000 1.064 42 A HN 0.778 nan 8.150 nan 0.000 0.489 43 H N 0.234 119.319 119.070 0.024 0.000 3.096 43 H HA 0.551 5.106 4.556 -0.000 0.000 0.335 43 H C 0.010 175.346 175.328 0.013 0.000 0.990 43 H CA 0.275 56.299 56.048 -0.040 0.000 1.393 43 H CB 0.987 30.702 29.762 -0.078 0.000 1.742 43 H HN 0.896 nan 8.280 nan 0.000 0.501 44 G N 2.435 110.953 108.800 -0.469 0.000 2.521 44 G HA2 0.470 4.430 3.960 -0.000 0.000 0.323 44 G HA3 0.470 4.430 3.960 -0.000 0.000 0.323 44 G C -1.134 173.505 174.900 -0.435 0.000 1.211 44 G CA -0.715 44.189 45.100 -0.326 0.000 0.979 44 G HN 0.531 nan 8.290 nan 0.000 0.490 45 Q N 0.348 120.029 119.800 -0.199 0.000 2.309 45 Q HA 0.204 4.544 4.340 -0.000 0.000 0.270 45 Q C -1.209 174.770 176.000 -0.035 0.000 1.023 45 Q CA -0.626 55.108 55.803 -0.114 0.000 0.758 45 Q CB 2.311 31.021 28.738 -0.046 0.000 1.247 45 Q HN 0.781 nan 8.270 nan 0.000 0.455 46 D N 2.155 122.545 120.400 -0.017 0.000 2.531 46 D HA -0.062 4.578 4.640 -0.000 0.000 0.239 46 D C 1.001 177.366 176.300 0.109 0.000 1.144 46 D CA 0.244 54.262 54.000 0.030 0.000 0.869 46 D CB 0.734 41.555 40.800 0.036 0.000 1.160 46 D HN 0.490 nan 8.370 nan 0.000 0.484 47 L N 3.297 124.604 121.223 0.139 0.000 2.450 47 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 47 L C 2.198 179.301 176.870 0.389 0.000 1.149 47 L CA 0.953 55.946 54.840 0.255 0.000 0.816 47 L CB -0.219 41.942 42.059 0.169 0.000 0.932 47 L HN 0.633 nan 8.230 nan 0.000 0.449 48 G N -0.975 107.984 108.800 0.265 0.000 2.985 48 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.209 48 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.209 48 G C 0.706 175.720 174.900 0.191 0.000 1.165 48 G CA 0.543 45.794 45.100 0.252 0.000 0.776 48 G HN 0.373 nan 8.290 nan 0.000 0.541 49 T N -3.756 110.902 114.554 0.172 0.000 2.950 49 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 49 T C 1.478 176.263 174.700 0.140 0.000 1.035 49 T CA 0.175 62.356 62.100 0.135 0.000 1.028 49 T CB 1.959 70.892 68.868 0.108 0.000 1.109 49 T HN 0.103 nan 8.240 nan 0.000 0.514 50 A N 0.844 123.740 122.820 0.126 0.000 2.070 50 A HA 0.199 4.519 4.320 -0.000 0.000 0.220 50 A C 2.295 180.004 177.584 0.207 0.000 1.159 50 A CA 1.498 53.631 52.037 0.159 0.000 0.656 50 A CB -1.478 17.640 19.000 0.196 0.000 0.800 50 A HN 1.147 nan 8.150 nan 0.000 0.453 51 G N -0.099 108.797 108.800 0.161 0.000 2.509 51 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 51 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 51 G C 1.566 176.556 174.900 0.150 0.000 1.124 51 G CA 1.314 46.500 45.100 0.143 0.000 0.776 51 G HN 0.867 nan 8.290 nan 0.000 0.547 52 S N -2.003 113.808 115.700 0.186 0.000 2.605 52 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 52 S C 0.523 175.329 174.600 0.345 0.000 0.958 52 S CA -0.317 58.017 58.200 0.223 0.000 0.919 52 S CB -0.158 63.200 63.200 0.263 0.000 0.780 52 S HN 0.153 nan 8.310 nan 0.000 0.507 53 c N 2.517 121.309 118.600 0.319 0.000 2.437 53 c HA 0.613 5.182 4.570 -0.000 0.000 0.307 53 c C -0.466 173.901 174.090 0.462 0.000 1.093 53 c CA -1.027 55.520 56.329 0.363 0.000 1.463 53 c CB -1.063 41.550 42.510 0.172 0.000 1.926 53 c HN 0.625 nan 8.230 nan 0.000 0.420 54 L N 6.195 127.711 121.223 0.488 0.000 2.289 54 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 54 L C 1.476 178.629 176.870 0.472 0.000 1.049 54 L CA -0.380 54.730 54.840 0.450 0.000 0.804 54 L CB 1.216 43.567 42.059 0.486 0.000 1.195 54 L HN 0.673 nan 8.230 nan 0.000 0.428 55 R N 1.379 122.066 120.500 0.312 0.000 2.115 55 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 55 R C -0.039 176.483 176.300 0.370 0.000 1.111 55 R CA 1.012 57.276 56.100 0.274 0.000 0.976 55 R CB 0.082 30.438 30.300 0.093 0.000 0.870 55 R HN 0.506 nan 8.270 nan 0.000 0.445 56 K N 0.461 121.071 120.400 0.349 0.000 2.244 56 K HA 0.201 4.520 4.320 -0.000 0.000 0.260 56 K C -1.162 175.620 176.600 0.304 0.000 0.951 56 K CA -0.595 55.881 56.287 0.315 0.000 0.826 56 K CB 1.743 34.348 32.500 0.175 0.000 1.108 56 K HN -0.168 nan 8.250 nan 0.000 0.433 57 F N 1.308 121.214 119.950 -0.073 0.000 2.399 57 F HA 0.581 5.108 4.527 -0.001 0.000 0.328 57 F C -0.226 175.428 175.800 -0.244 0.000 1.084 57 F CA -0.063 57.687 58.000 -0.417 0.000 1.053 57 F CB 1.650 39.922 39.000 -1.213 0.000 1.209 57 F HN 0.454 nan 8.300 nan 0.000 0.502 58 S N 1.598 116.479 115.700 -1.366 0.000 2.558 58 S HA 0.215 4.685 4.470 -0.000 0.000 0.277 58 S C 0.264 174.270 174.600 -0.990 0.000 1.143 58 S CA -0.074 57.633 58.200 -0.822 0.000 0.865 58 S CB 0.881 63.956 63.200 -0.208 0.000 1.102 58 S HN 0.972 nan 8.310 nan 0.000 0.454 59 T N 0.806 115.029 114.554 -0.551 0.000 3.035 59 T HA 0.128 4.478 4.350 -0.000 0.000 0.268 59 T C 0.598 175.190 174.700 -0.179 0.000 1.109 59 T CA 0.845 62.779 62.100 -0.276 0.000 1.119 59 T CB -0.249 68.539 68.868 -0.133 0.000 0.900 59 T HN 0.403 nan 8.240 nan 0.000 0.503 60 M N 2.762 122.241 119.600 -0.203 0.000 1.956 60 M HA 0.399 4.878 4.480 -0.000 0.000 0.256 60 M C -2.622 173.641 176.300 -0.061 0.000 0.869 60 M CA -3.108 52.025 55.300 -0.278 0.000 0.886 60 M CB 1.990 34.290 32.600 -0.499 0.000 1.739 60 M HN -0.216 nan 8.290 nan 0.000 0.381 61 P HA 0.156 nan 4.420 nan 0.000 0.253 61 P C -0.594 176.884 177.300 0.298 0.000 1.260 61 P CA 0.384 63.603 63.100 0.198 0.000 0.800 61 P CB -0.339 31.527 31.700 0.278 0.000 1.162 62 F N 0.094 120.177 119.950 0.221 0.000 2.675 62 F HA 0.752 5.279 4.527 0.000 0.000 0.324 62 F C -1.357 174.621 175.800 0.297 0.000 1.106 62 F CA -1.844 56.282 58.000 0.209 0.000 0.970 62 F CB 0.527 39.619 39.000 0.153 0.000 1.385 62 F HN -0.272 nan 8.300 nan 0.000 0.489 63 L N 0.176 121.685 121.223 0.477 0.000 2.403 63 L HA 0.898 5.238 4.340 -0.000 0.000 0.253 63 L C -1.317 175.790 176.870 0.396 0.000 1.045 63 L CA -1.375 53.665 54.840 0.333 0.000 0.845 63 L CB 1.653 43.860 42.059 0.247 0.000 1.447 63 L HN 0.877 nan 8.230 nan 0.000 0.411 64 F N -1.416 118.664 119.950 0.217 0.000 2.588 64 F HA 0.946 5.472 4.527 -0.001 0.000 0.314 64 F C -0.830 175.032 175.800 0.103 0.000 1.069 64 F CA -1.320 56.776 58.000 0.159 0.000 0.931 64 F CB 1.376 40.469 39.000 0.155 0.000 1.260 64 F HN 0.702 nan 8.300 nan 0.000 0.465 65 c N 2.590 121.384 118.600 0.324 0.000 2.707 65 c HA 0.730 5.300 4.570 -0.000 0.000 0.313 65 c C -0.465 173.772 174.090 0.245 0.000 1.209 65 c CA -0.648 55.796 56.329 0.192 0.000 1.635 65 c CB 1.470 44.042 42.510 0.103 0.000 2.206 65 c HN 0.993 nan 8.230 nan 0.000 0.485 66 N N 0.306 119.114 118.700 0.179 0.000 2.525 66 N HA 0.473 5.213 4.740 -0.000 0.000 0.288 66 N C 0.388 175.947 175.510 0.082 0.000 1.242 66 N CA -1.230 51.905 53.050 0.142 0.000 0.905 66 N CB 0.245 38.825 38.487 0.154 0.000 1.258 66 N HN 0.758 nan 8.380 nan 0.000 0.551 67 I N -3.648 116.958 120.570 0.061 0.000 3.241 67 I HA 0.067 4.237 4.170 -0.000 0.000 0.280 67 I C -0.052 176.086 176.117 0.035 0.000 1.320 67 I CA 0.816 62.141 61.300 0.041 0.000 1.413 67 I CB -0.438 37.579 38.000 0.029 0.000 1.060 67 I HN 0.263 nan 8.210 nan 0.000 0.500 68 N N 2.209 120.934 118.700 0.041 0.000 2.268 68 N HA 0.058 4.798 4.740 -0.000 0.000 0.204 68 N C -0.361 175.166 175.510 0.029 0.000 1.124 68 N CA 0.148 53.217 53.050 0.032 0.000 0.838 68 N CB -0.318 38.190 38.487 0.034 0.000 0.994 68 N HN 0.527 nan 8.380 nan 0.000 0.489 69 N N -0.435 118.284 118.700 0.031 0.000 2.758 69 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 69 N C -1.448 174.073 175.510 0.019 0.000 1.076 69 N CA 0.046 53.110 53.050 0.024 0.000 0.696 69 N CB -0.854 37.642 38.487 0.016 0.000 0.979 69 N HN -0.077 nan 8.380 nan 0.000 0.550 70 V N 0.700 120.631 119.914 0.027 0.000 2.531 70 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 70 V C 0.217 176.309 176.094 -0.005 0.000 1.034 70 V CA -0.636 61.670 62.300 0.010 0.000 0.865 70 V CB 1.888 33.722 31.823 0.018 0.000 0.995 70 V HN 0.235 nan 8.190 nan 0.000 0.424 71 c N 4.194 122.765 118.600 -0.048 0.000 2.411 71 c HA 0.590 5.160 4.570 -0.000 0.000 0.330 71 c C 0.035 173.994 174.090 -0.219 0.000 1.224 71 c CA -0.916 55.344 56.329 -0.115 0.000 1.770 71 c CB 1.143 43.618 42.510 -0.058 0.000 2.297 71 c HN 0.841 nan 8.230 nan 0.000 0.507 72 N N 1.305 119.704 118.700 -0.502 0.000 2.354 72 N HA 0.477 5.217 4.740 -0.000 0.000 0.287 72 N C -1.535 173.731 175.510 -0.408 0.000 1.016 72 N CA -0.278 52.459 53.050 -0.521 0.000 0.871 72 N CB 1.993 40.007 38.487 -0.789 0.000 1.299 72 N HN 0.673 nan 8.380 nan 0.000 0.482 73 F N 2.085 121.857 119.950 -0.298 0.000 2.444 73 F HA 0.488 5.015 4.527 0.001 0.000 0.342 73 F C 0.762 176.454 175.800 -0.180 0.000 1.121 73 F CA -0.601 57.268 58.000 -0.218 0.000 0.997 73 F CB 1.000 39.907 39.000 -0.154 0.000 1.130 73 F HN 0.694 nan 8.300 nan 0.000 0.454 74 A N 3.593 125.801 122.820 -1.020 0.000 2.799 74 A HA -0.236 4.084 4.320 -0.000 0.000 0.287 74 A C 0.709 178.059 177.584 -0.390 0.000 1.484 74 A CA 1.288 52.834 52.037 -0.817 0.000 0.813 74 A CB -2.285 16.061 19.000 -1.092 0.000 1.009 74 A HN 0.763 nan 8.150 nan 0.000 0.545 75 S N -1.786 113.763 115.700 -0.251 0.000 2.651 75 S HA 0.414 4.884 4.470 -0.000 0.000 0.246 75 S C 0.670 175.267 174.600 -0.004 0.000 1.039 75 S CA 0.351 58.478 58.200 -0.122 0.000 1.013 75 S CB 0.327 63.455 63.200 -0.120 0.000 0.861 75 S HN 0.785 nan 8.310 nan 0.000 0.485 76 R N 1.203 121.716 120.500 0.022 0.000 2.841 76 R HA 0.392 4.731 4.340 -0.000 0.000 0.094 76 R C -1.001 175.289 176.300 -0.016 0.000 0.721 76 R CA -0.352 55.794 56.100 0.075 0.000 0.544 76 R CB 0.338 30.774 30.300 0.228 0.000 0.458 76 R HN 0.149 nan 8.270 nan 0.000 0.334 77 N N 0.734 119.426 118.700 -0.013 0.000 2.636 77 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 77 N C -1.772 173.664 175.510 -0.124 0.000 1.817 77 N CA -0.182 52.803 53.050 -0.109 0.000 0.842 77 N CB 0.785 39.216 38.487 -0.094 0.000 1.353 77 N HN 0.231 nan 8.380 nan 0.000 0.500 78 D N 0.124 120.485 120.400 -0.064 0.000 2.387 78 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 78 D C -0.542 175.757 176.300 -0.002 0.000 1.081 78 D CA 0.361 54.427 54.000 0.110 0.000 0.994 78 D CB 0.987 41.962 40.800 0.292 0.000 1.127 78 D HN 0.103 nan 8.370 nan 0.000 0.513 79 Y N -0.824 119.571 120.300 0.159 0.000 2.602 79 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 79 Y C 0.237 176.142 175.900 0.007 0.000 1.029 79 Y CA -1.066 57.026 58.100 -0.014 0.000 1.080 79 Y CB 1.724 40.111 38.460 -0.122 0.000 1.284 79 Y HN 0.220 nan 8.280 nan 0.000 0.485 80 S N -0.029 115.630 115.700 -0.068 0.000 2.540 80 S HA 0.771 5.241 4.470 -0.000 0.000 0.275 80 S C -1.933 172.433 174.600 -0.391 0.000 1.123 80 S CA -0.865 57.281 58.200 -0.090 0.000 0.907 80 S CB 1.120 64.395 63.200 0.125 0.000 1.081 80 S HN 0.504 nan 8.310 nan 0.000 0.476 81 Y N 0.490 120.515 120.300 -0.458 0.000 2.391 81 Y HA 0.684 5.234 4.550 0.000 0.000 0.341 81 Y C -1.048 174.613 175.900 -0.399 0.000 0.965 81 Y CA -0.579 57.328 58.100 -0.321 0.000 1.067 81 Y CB 1.571 39.635 38.460 -0.661 0.000 1.199 81 Y HN 0.789 nan 8.280 nan 0.000 0.450 82 W N 3.244 124.684 121.300 0.234 0.000 2.844 82 W HA 0.651 5.311 4.660 -0.000 0.000 0.340 82 W C -1.150 175.514 176.519 0.241 0.000 1.093 82 W CA -0.987 56.498 57.345 0.234 0.000 1.212 82 W CB 1.005 30.636 29.460 0.284 0.000 1.422 82 W HN 0.233 nan 8.180 nan 0.000 0.515 83 L N 3.055 124.515 121.223 0.396 0.000 2.485 83 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 83 L C 0.949 178.005 176.870 0.311 0.000 1.207 83 L CA 0.382 55.391 54.840 0.282 0.000 0.855 83 L CB 0.296 42.435 42.059 0.134 0.000 1.114 83 L HN 0.625 nan 8.230 nan 0.000 0.485 84 S N 0.491 116.352 115.700 0.267 0.000 2.766 84 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 84 S C -0.175 174.539 174.600 0.190 0.000 1.121 84 S CA -0.512 57.843 58.200 0.259 0.000 0.980 84 S CB 1.943 65.343 63.200 0.334 0.000 1.159 84 S HN 0.675 nan 8.310 nan 0.000 0.546 85 T N -2.586 112.068 114.554 0.167 0.000 2.910 85 T HA 0.581 4.931 4.350 -0.000 0.000 0.279 85 T C -2.356 172.376 174.700 0.052 0.000 0.989 85 T CA -1.847 60.297 62.100 0.074 0.000 0.968 85 T CB 0.310 69.180 68.868 0.004 0.000 1.135 85 T HN 0.363 nan 8.240 nan 0.000 0.562 86 P HA 0.153 nan 4.420 nan 0.000 0.242 86 P C 0.069 177.331 177.300 -0.064 0.000 1.197 86 P CA 0.188 63.269 63.100 -0.031 0.000 0.765 86 P CB -0.099 31.579 31.700 -0.038 0.000 0.936 87 E N 2.448 122.574 120.200 -0.122 0.000 2.694 87 E HA -0.028 4.322 4.350 -0.000 0.000 0.250 87 E C -1.785 174.759 176.600 -0.093 0.000 0.963 87 E CA -1.526 54.720 56.400 -0.257 0.000 0.949 87 E CB -0.302 28.961 29.700 -0.729 0.000 0.911 87 E HN 0.212 nan 8.360 nan 0.000 0.500 88 P HA -0.038 nan 4.420 nan 0.000 0.272 88 P C -0.241 177.159 177.300 0.166 0.000 1.223 88 P CA -0.249 62.855 63.100 0.008 0.000 0.784 88 P CB 0.602 32.289 31.700 -0.021 0.000 0.923 89 M N 2.939 122.601 119.600 0.104 0.000 2.239 89 M HA 0.180 4.660 4.480 -0.000 0.000 0.348 89 M C -2.059 174.322 176.300 0.135 0.000 1.239 89 M CA -1.399 54.004 55.300 0.171 0.000 1.114 89 M CB -0.137 32.472 32.600 0.014 0.000 1.641 89 M HN 0.180 nan 8.290 nan 0.000 0.453 90 P HA -0.056 nan 4.420 nan 0.000 0.264 90 P C 0.285 177.614 177.300 0.047 0.000 1.179 90 P CA 0.486 63.648 63.100 0.104 0.000 0.763 90 P CB 0.462 32.208 31.700 0.077 0.000 0.806 91 M N 1.517 121.138 119.600 0.035 0.000 2.202 91 M HA -0.181 4.298 4.480 -0.000 0.000 0.262 91 M C 1.924 178.230 176.300 0.011 0.000 1.063 91 M CA 2.238 57.549 55.300 0.017 0.000 1.097 91 M CB -0.694 31.914 32.600 0.013 0.000 1.382 91 M HN 0.442 nan 8.290 nan 0.000 0.413 92 S N 0.076 115.784 115.700 0.012 0.000 2.428 92 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 92 S C 1.378 175.977 174.600 -0.001 0.000 1.014 92 S CA 0.922 59.125 58.200 0.006 0.000 0.957 92 S CB -0.395 62.809 63.200 0.006 0.000 0.784 92 S HN 0.621 nan 8.310 nan 0.000 0.499 93 M N -0.825 118.772 119.600 -0.004 0.000 2.908 93 M HA -0.187 4.293 4.480 -0.000 0.000 0.191 93 M C 0.340 176.615 176.300 -0.042 0.000 0.619 93 M CA 0.544 55.831 55.300 -0.022 0.000 0.709 93 M CB -2.239 30.351 32.600 -0.018 0.000 2.554 93 M HN 0.581 nan 8.290 nan 0.000 0.356 94 A N -0.010 122.791 122.820 -0.031 0.000 2.279 94 A HA 0.759 5.079 4.320 -0.000 0.000 0.303 94 A C -2.172 175.378 177.584 -0.056 0.000 1.108 94 A CA -1.207 50.811 52.037 -0.032 0.000 0.830 94 A CB 0.174 19.166 19.000 -0.013 0.000 1.106 94 A HN 0.077 nan 8.150 nan 0.000 0.493 95 P HA 0.158 nan 4.420 nan 0.000 0.266 95 P C -0.837 176.418 177.300 -0.074 0.000 1.193 95 P CA 0.516 63.586 63.100 -0.051 0.000 0.770 95 P CB 0.219 31.937 31.700 0.030 0.000 0.836 96 I N 1.366 121.854 120.570 -0.137 0.000 2.498 96 I HA 0.461 4.630 4.170 -0.000 0.000 0.301 96 I C 0.788 176.854 176.117 -0.085 0.000 0.984 96 I CA -0.042 61.175 61.300 -0.140 0.000 1.204 96 I CB 1.558 39.365 38.000 -0.321 0.000 1.362 96 I HN 0.351 nan 8.210 nan 0.000 0.471 97 T N 1.119 115.646 114.554 -0.044 0.000 2.883 97 T HA 0.774 5.124 4.350 -0.000 0.000 0.296 97 T C 0.323 175.015 174.700 -0.014 0.000 1.117 97 T CA -0.241 61.844 62.100 -0.025 0.000 1.006 97 T CB 1.449 70.309 68.868 -0.014 0.000 1.191 97 T HN 1.156 nan 8.240 nan 0.000 0.508 98 G N 1.549 110.345 108.800 -0.007 0.000 2.594 98 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.297 98 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.297 98 G C 0.767 175.657 174.900 -0.016 0.000 1.273 98 G CA 0.647 45.744 45.100 -0.004 0.000 0.974 98 G HN 0.863 nan 8.290 nan 0.000 0.552 99 E N 1.236 121.428 120.200 -0.015 0.000 2.267 99 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 99 E C 2.257 178.849 176.600 -0.015 0.000 0.998 99 E CA 1.082 57.466 56.400 -0.025 0.000 0.830 99 E CB -0.324 29.367 29.700 -0.015 0.000 0.751 99 E HN 0.496 nan 8.360 nan 0.000 0.491 100 N N 0.571 119.278 118.700 0.013 0.000 2.520 100 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 100 N C 1.774 177.369 175.510 0.142 0.000 1.068 100 N CA 0.439 53.531 53.050 0.069 0.000 0.911 100 N CB 0.047 38.577 38.487 0.071 0.000 0.961 100 N HN 0.306 nan 8.380 nan 0.000 0.446 101 I N 0.464 121.053 120.570 0.033 0.000 2.584 101 I HA -0.100 4.070 4.170 -0.000 0.000 0.255 101 I C 2.552 178.650 176.117 -0.033 0.000 1.145 101 I CA 0.272 61.573 61.300 0.001 0.000 1.462 101 I CB -0.079 37.835 38.000 -0.142 0.000 1.102 101 I HN 0.023 nan 8.210 nan 0.000 0.433 102 R N 1.500 121.912 120.500 -0.146 0.000 2.119 102 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 102 R C -0.582 175.652 176.300 -0.111 0.000 1.146 102 R CA 1.946 57.921 56.100 -0.209 0.000 0.962 102 R CB -1.160 29.052 30.300 -0.147 0.000 0.863 102 R HN 0.234 nan 8.270 nan 0.000 0.442 103 P HA -0.103 nan 4.420 nan 0.000 0.225 103 P C 0.268 177.381 177.300 -0.311 0.000 1.148 103 P CA 1.173 64.139 63.100 -0.224 0.000 0.779 103 P CB 0.004 31.498 31.700 -0.342 0.000 0.780 104 F N -1.651 118.249 119.950 -0.083 0.000 2.754 104 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 104 F C 1.107 176.886 175.800 -0.035 0.000 1.122 104 F CA -0.019 57.959 58.000 -0.037 0.000 1.400 104 F CB -0.071 38.903 39.000 -0.044 0.000 1.117 104 F HN -0.217 nan 8.300 nan 0.000 0.587 105 I N 0.254 120.850 120.570 0.043 0.000 2.342 105 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 105 I C 0.718 176.928 176.117 0.154 0.000 1.010 105 I CA -0.647 60.677 61.300 0.041 0.000 1.308 105 I CB 0.811 38.637 38.000 -0.290 0.000 1.400 105 I HN -0.146 nan 8.210 nan 0.000 0.488 106 S N 7.109 122.949 115.700 0.233 0.000 2.576 106 S HA 0.309 4.779 4.470 -0.000 0.000 0.276 106 S C 0.236 174.992 174.600 0.260 0.000 1.339 106 S CA -0.397 57.937 58.200 0.223 0.000 1.039 106 S CB 0.576 63.919 63.200 0.237 0.000 0.902 106 S HN 0.453 nan 8.310 nan 0.000 0.516 107 R N 1.205 121.798 120.500 0.154 0.000 2.674 107 R HA 0.651 4.991 4.340 -0.000 0.000 0.266 107 R C -0.302 176.065 176.300 0.111 0.000 1.016 107 R CA -0.530 55.614 56.100 0.073 0.000 1.062 107 R CB 0.805 31.085 30.300 -0.033 0.000 1.142 107 R HN 0.895 nan 8.270 nan 0.000 0.517 108 c N -1.810 116.826 118.600 0.061 0.000 3.171 108 c HA 0.962 5.532 4.570 -0.000 0.000 0.308 108 c C -0.589 173.432 174.090 -0.116 0.000 1.334 108 c CA -1.229 55.060 56.329 -0.067 0.000 1.473 108 c CB 1.499 43.943 42.510 -0.110 0.000 1.866 108 c HN 0.828 nan 8.230 nan 0.000 0.465 109 A N 0.680 123.338 122.820 -0.269 0.000 2.398 109 A HA 0.778 5.098 4.320 -0.000 0.000 0.301 109 A C -1.165 176.161 177.584 -0.429 0.000 1.041 109 A CA -0.407 51.382 52.037 -0.413 0.000 0.711 109 A CB 1.257 20.058 19.000 -0.332 0.000 1.240 109 A HN 1.336 nan 8.150 nan 0.000 0.420 110 V N 1.737 121.293 119.914 -0.598 0.000 2.370 110 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 110 V C -0.278 175.636 176.094 -0.300 0.000 1.023 110 V CA -0.371 61.652 62.300 -0.463 0.000 0.857 110 V CB 0.632 32.025 31.823 -0.717 0.000 0.985 110 V HN 1.011 nan 8.190 nan 0.000 0.443 111 c N 3.614 122.133 118.600 -0.135 0.000 2.561 111 c HA 0.594 5.164 4.570 -0.000 0.000 0.319 111 c C 0.114 174.208 174.090 0.008 0.000 1.198 111 c CA -1.050 55.244 56.329 -0.059 0.000 1.665 111 c CB 1.345 43.843 42.510 -0.019 0.000 2.258 111 c HN 0.899 nan 8.230 nan 0.000 0.493 112 E N 1.070 121.285 120.200 0.025 0.000 2.197 112 E HA 0.604 4.954 4.350 -0.000 0.000 0.281 112 E C -0.477 176.164 176.600 0.069 0.000 0.995 112 E CA -0.112 56.325 56.400 0.061 0.000 0.808 112 E CB 1.129 30.864 29.700 0.059 0.000 1.093 112 E HN 0.874 nan 8.360 nan 0.000 0.394 113 A N 4.745 127.626 122.820 0.102 0.000 2.320 113 A HA 0.497 4.817 4.320 -0.000 0.000 0.334 113 A C -2.110 175.512 177.584 0.062 0.000 1.147 113 A CA -1.455 50.619 52.037 0.061 0.000 0.820 113 A CB 0.910 19.931 19.000 0.034 0.000 1.218 113 A HN 0.577 nan 8.150 nan 0.000 0.482 114 P HA 0.113 nan 4.420 nan 0.000 0.219 114 P C 0.334 177.541 177.300 -0.155 0.000 1.150 114 P CA 1.803 64.882 63.100 -0.035 0.000 0.814 114 P CB 0.309 31.970 31.700 -0.066 0.000 0.787 115 A N -2.081 120.508 122.820 -0.385 0.000 2.524 115 A HA 0.698 5.017 4.320 -0.000 0.000 0.289 115 A C -0.705 176.160 177.584 -1.197 0.000 1.248 115 A CA -0.641 50.847 52.037 -0.915 0.000 0.712 115 A CB 0.101 18.720 19.000 -0.635 0.000 1.312 115 A HN -0.049 nan 8.150 nan 0.000 0.441 116 M N 0.880 119.658 119.600 -1.370 0.000 2.251 116 M HA 0.427 4.907 4.480 -0.000 0.000 0.343 116 M C -0.887 175.308 176.300 -0.174 0.000 1.245 116 M CA 0.698 55.630 55.300 -0.614 0.000 1.061 116 M CB 0.047 32.496 32.600 -0.251 0.000 1.723 116 M HN 0.403 nan 8.290 nan 0.000 0.449 117 V N 7.243 127.200 119.914 0.072 0.000 2.769 117 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 117 V C -0.069 176.127 176.094 0.170 0.000 1.061 117 V CA -0.721 61.657 62.300 0.130 0.000 0.931 117 V CB 1.723 33.570 31.823 0.040 0.000 1.010 117 V HN 1.057 nan 8.190 nan 0.000 0.433 118 M N 2.697 122.353 119.600 0.093 0.000 2.880 118 M HA 0.970 5.449 4.480 -0.000 0.000 0.269 118 M C -1.524 174.677 176.300 -0.166 0.000 1.248 118 M CA -0.752 54.526 55.300 -0.037 0.000 0.821 118 M CB 2.237 34.763 32.600 -0.124 0.000 1.650 118 M HN 0.664 nan 8.290 nan 0.000 0.479 119 A N 1.230 123.945 122.820 -0.175 0.000 2.374 119 A HA 0.889 5.209 4.320 -0.000 0.000 0.317 119 A C -0.748 176.652 177.584 -0.306 0.000 1.094 119 A CA -0.565 51.316 52.037 -0.260 0.000 0.765 119 A CB 1.666 20.554 19.000 -0.186 0.000 1.268 119 A HN 1.498 nan 8.150 nan 0.000 0.438 120 V N -0.378 119.292 119.914 -0.406 0.000 2.823 120 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 120 V C -0.825 174.984 176.094 -0.475 0.000 1.072 120 V CA -0.736 61.364 62.300 -0.333 0.000 0.937 120 V CB 1.798 33.467 31.823 -0.257 0.000 1.013 120 V HN 0.893 nan 8.190 nan 0.000 0.430 121 H N 2.352 121.397 119.070 -0.043 0.000 2.600 121 H HA 0.441 4.997 4.556 -0.000 0.000 0.357 121 H C 0.646 175.964 175.328 -0.017 0.000 1.106 121 H CA 0.154 56.199 56.048 -0.006 0.000 1.193 121 H CB 2.456 32.234 29.762 0.025 0.000 1.594 121 H HN 0.911 nan 8.280 nan 0.000 0.526 122 S N 1.653 117.405 115.700 0.088 0.000 2.458 122 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 122 S C 0.635 175.263 174.600 0.046 0.000 1.019 122 S CA 0.244 58.466 58.200 0.037 0.000 0.937 122 S CB 0.125 63.328 63.200 0.004 0.000 0.788 122 S HN 0.748 nan 8.310 nan 0.000 0.511 123 Q N 1.186 121.033 119.800 0.077 0.000 2.494 123 Q HA -0.151 4.189 4.340 -0.000 0.000 0.272 123 Q C -0.014 176.001 176.000 0.024 0.000 1.145 123 Q CA 0.939 56.775 55.803 0.055 0.000 0.943 123 Q CB -2.584 26.175 28.738 0.034 0.000 1.338 123 Q HN 0.928 nan 8.270 nan 0.000 0.492 124 T N -3.770 110.794 114.554 0.016 0.000 2.762 124 T HA 0.644 4.994 4.350 -0.000 0.000 0.301 124 T C 0.727 175.413 174.700 -0.024 0.000 1.299 124 T CA -0.474 61.616 62.100 -0.016 0.000 1.005 124 T CB 0.907 69.761 68.868 -0.023 0.000 1.377 124 T HN 0.327 nan 8.240 nan 0.000 0.504 125 I N -1.634 118.906 120.570 -0.049 0.000 3.564 125 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 125 I C 0.070 176.152 176.117 -0.059 0.000 1.289 125 I CA -0.214 61.052 61.300 -0.056 0.000 1.325 125 I CB -0.319 37.639 38.000 -0.069 0.000 1.039 125 I HN 0.315 nan 8.210 nan 0.000 0.474 126 Q N 1.834 121.605 119.800 -0.049 0.000 2.222 126 Q HA 0.438 4.778 4.340 -0.000 0.000 0.252 126 Q C -0.131 175.836 176.000 -0.054 0.000 0.926 126 Q CA -0.893 54.880 55.803 -0.049 0.000 0.899 126 Q CB 2.351 31.067 28.738 -0.037 0.000 1.250 126 Q HN 0.168 nan 8.270 nan 0.000 0.441 127 I N 4.276 124.810 120.570 -0.061 0.000 2.533 127 I HA 0.092 4.261 4.170 -0.000 0.000 0.284 127 I C -1.771 174.314 176.117 -0.054 0.000 1.109 127 I CA -1.891 59.370 61.300 -0.066 0.000 1.412 127 I CB -0.247 37.718 38.000 -0.060 0.000 1.396 127 I HN 0.268 nan 8.210 nan 0.000 0.543 128 P HA 0.185 nan 4.420 nan 0.000 0.279 128 P C -0.659 176.598 177.300 -0.072 0.000 1.239 128 P CA -0.538 62.524 63.100 -0.063 0.000 0.789 128 P CB 0.923 32.579 31.700 -0.073 0.000 0.933 129 Q N 0.784 120.547 119.800 -0.061 0.000 2.394 129 Q HA 0.186 4.526 4.340 -0.000 0.000 0.248 129 Q C -0.026 175.925 176.000 -0.081 0.000 0.992 129 Q CA -0.209 55.561 55.803 -0.055 0.000 0.888 129 Q CB 0.572 29.287 28.738 -0.039 0.000 1.257 129 Q HN 0.514 nan 8.270 nan 0.000 0.462 130 c N 2.921 121.482 118.600 -0.065 0.000 2.652 130 c HA 0.236 4.806 4.570 -0.000 0.000 0.412 130 c C -1.739 172.297 174.090 -0.090 0.000 1.294 130 c CA -1.029 55.249 56.329 -0.085 0.000 2.127 130 c CB -0.550 41.961 42.510 0.002 0.000 2.691 130 c HN 0.654 nan 8.230 nan 0.000 0.615 131 P HA 0.107 nan 4.420 nan 0.000 0.270 131 P C -0.329 177.004 177.300 0.055 0.000 1.223 131 P CA 0.164 63.151 63.100 -0.190 0.000 0.785 131 P CB 0.205 31.585 31.700 -0.533 0.000 0.923 132 T N 1.773 116.377 114.554 0.082 0.000 2.871 132 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 132 T C 1.330 176.183 174.700 0.254 0.000 0.998 132 T CA 1.407 63.584 62.100 0.128 0.000 1.162 132 T CB -0.468 68.445 68.868 0.075 0.000 0.947 132 T HN 0.824 nan 8.240 nan 0.000 0.536 133 G N 2.307 111.221 108.800 0.190 0.000 2.176 133 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.232 133 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.232 133 G C -0.328 174.589 174.900 0.029 0.000 0.986 133 G CA -0.676 44.486 45.100 0.103 0.000 0.643 133 G HN 0.631 nan 8.290 nan 0.000 0.522 134 W N 1.484 122.750 121.300 -0.056 0.000 2.666 134 W HA 0.723 5.383 4.660 -0.000 0.000 0.334 134 W C 0.551 177.030 176.519 -0.067 0.000 1.051 134 W CA -0.331 56.972 57.345 -0.071 0.000 1.224 134 W CB 1.679 31.090 29.460 -0.081 0.000 1.405 134 W HN 0.528 nan 8.180 nan 0.000 0.513 135 S N 0.563 116.333 115.700 0.116 0.000 2.593 135 S HA 0.635 5.105 4.470 -0.000 0.000 0.297 135 S C -0.165 174.464 174.600 0.048 0.000 1.112 135 S CA -0.827 57.406 58.200 0.055 0.000 1.043 135 S CB 1.708 64.912 63.200 0.006 0.000 1.054 135 S HN 0.388 nan 8.310 nan 0.000 0.516 136 S N 1.003 116.719 115.700 0.026 0.000 2.564 136 S HA 0.372 4.842 4.470 -0.000 0.000 0.278 136 S C 0.587 175.195 174.600 0.014 0.000 1.333 136 S CA -0.723 57.479 58.200 0.004 0.000 1.048 136 S CB -0.261 62.947 63.200 0.013 0.000 0.900 136 S HN 0.716 nan 8.310 nan 0.000 0.505 137 L N 2.659 123.866 121.223 -0.026 0.000 2.526 137 L HA 0.438 4.778 4.340 -0.000 0.000 0.210 137 L C -0.157 176.880 176.870 0.278 0.000 1.048 137 L CA -0.121 54.756 54.840 0.062 0.000 0.852 137 L CB 0.260 42.265 42.059 -0.091 0.000 1.128 137 L HN 0.888 nan 8.230 nan 0.000 0.482 138 W N 0.514 121.835 121.300 0.036 0.000 3.079 138 W HA 0.507 5.167 4.660 0.000 0.000 0.329 138 W C -1.877 174.659 176.519 0.029 0.000 1.181 138 W CA -1.754 55.614 57.345 0.039 0.000 1.160 138 W CB -0.153 29.340 29.460 0.056 0.000 1.423 138 W HN -0.035 nan 8.180 nan 0.000 0.566 139 I N 0.816 121.610 120.570 0.373 0.000 2.957 139 I HA 1.108 5.278 4.170 -0.000 0.000 0.310 139 I C 0.196 176.501 176.117 0.313 0.000 1.063 139 I CA -0.659 60.765 61.300 0.207 0.000 1.033 139 I CB 1.982 40.027 38.000 0.075 0.000 1.230 139 I HN 1.140 nan 8.210 nan 0.000 0.447 140 G N 1.886 110.785 108.800 0.165 0.000 2.450 140 G HA2 0.428 4.388 3.960 -0.000 0.000 0.273 140 G HA3 0.428 4.388 3.960 -0.000 0.000 0.273 140 G C -2.272 172.629 174.900 0.002 0.000 1.221 140 G CA -0.657 44.572 45.100 0.215 0.000 0.900 140 G HN 0.586 nan 8.290 nan 0.000 0.483 141 Y N 0.489 121.023 120.300 0.391 0.000 2.429 141 Y HA 0.580 5.131 4.550 0.000 0.000 0.342 141 Y C 0.584 176.886 175.900 0.671 0.000 1.004 141 Y CA -0.738 57.644 58.100 0.469 0.000 1.075 141 Y CB 2.443 41.177 38.460 0.457 0.000 1.214 141 Y HN 0.295 nan 8.280 nan 0.000 0.455 142 S N 3.730 119.897 115.700 0.779 0.000 2.670 142 S HA 0.070 4.540 4.470 -0.000 0.000 0.328 142 S C -0.760 174.281 174.600 0.735 0.000 1.179 142 S CA -0.167 58.454 58.200 0.701 0.000 1.194 142 S CB -0.941 62.541 63.200 0.470 0.000 1.359 142 S HN 0.406 nan 8.310 nan 0.000 0.555 143 F N 4.161 124.310 119.950 0.332 0.000 2.391 143 F HA 0.427 4.953 4.527 -0.000 0.000 0.359 143 F C 0.654 176.389 175.800 -0.107 0.000 1.122 143 F CA -0.738 57.154 58.000 -0.181 0.000 1.120 143 F CB 0.995 39.817 39.000 -0.297 0.000 1.142 143 F HN 0.277 nan 8.300 nan 0.000 0.483 144 V N 7.182 126.833 119.914 -0.439 0.000 3.151 144 V HA 0.316 4.436 4.120 -0.000 0.000 0.241 144 V C 0.164 175.902 176.094 -0.592 0.000 1.173 144 V CA 1.134 63.187 62.300 -0.411 0.000 1.154 144 V CB 0.287 31.984 31.823 -0.209 0.000 0.898 144 V HN 0.781 nan 8.190 nan 0.000 0.473 145 M N 0.116 119.315 119.600 -0.669 0.000 3.084 145 M HA 0.472 4.952 4.480 -0.000 0.000 0.273 145 M C -1.916 174.130 176.300 -0.423 0.000 1.242 145 M CA -0.574 54.304 55.300 -0.704 0.000 0.819 145 M CB 1.768 33.966 32.600 -0.670 0.000 1.625 145 M HN 0.347 nan 8.290 nan 0.000 0.493 146 H N -1.001 117.875 119.070 -0.325 0.000 3.042 146 H HA 0.791 5.347 4.556 -0.000 0.000 0.346 146 H C -1.812 173.443 175.328 -0.121 0.000 1.294 146 H CA -0.279 55.769 56.048 0.001 0.000 1.141 146 H CB 1.779 31.413 29.762 -0.214 0.000 1.872 146 H HN 1.004 nan 8.280 nan 0.000 0.541 147 T N -1.530 113.212 114.554 0.312 0.000 2.868 147 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 147 T C -0.365 174.507 174.700 0.286 0.000 1.224 147 T CA -0.337 61.845 62.100 0.136 0.000 1.012 147 T CB 2.628 71.576 68.868 0.132 0.000 1.221 147 T HN 0.720 nan 8.240 nan 0.000 0.499 148 S N -0.085 115.707 115.700 0.154 0.000 4.261 148 S HA 0.749 5.219 4.470 -0.000 0.000 0.232 148 S C -0.163 174.477 174.600 0.066 0.000 1.122 148 S CA 0.038 58.361 58.200 0.205 0.000 1.487 148 S CB -0.101 63.347 63.200 0.414 0.000 1.550 148 S HN 1.540 nan 8.310 nan 0.000 0.699 149 A N 0.525 123.389 122.820 0.073 0.000 2.584 149 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 149 A C 1.424 178.972 177.584 -0.060 0.000 1.043 149 A CA 0.996 53.014 52.037 -0.032 0.000 0.756 149 A CB -1.555 17.347 19.000 -0.164 0.000 0.963 149 A HN 2.114 nan 8.150 nan 0.000 0.511 150 G N 1.279 110.061 108.800 -0.031 0.000 2.180 150 G HA2 0.074 4.034 3.960 -0.000 0.000 0.263 150 G HA3 0.074 4.034 3.960 -0.000 0.000 0.263 150 G C 1.134 176.013 174.900 -0.035 0.000 0.989 150 G CA 1.242 46.327 45.100 -0.026 0.000 0.692 150 G HN 2.740 nan 8.290 nan 0.000 0.526 151 A N -2.142 120.655 122.820 -0.039 0.000 2.847 151 A HA -0.170 4.150 4.320 -0.000 0.000 0.263 151 A C 0.734 178.275 177.584 -0.071 0.000 1.391 151 A CA 2.334 54.348 52.037 -0.039 0.000 0.866 151 A CB -1.340 17.648 19.000 -0.021 0.000 1.057 151 A HN 0.966 nan 8.150 nan 0.000 0.673 152 E N -0.803 119.348 120.200 -0.082 0.000 2.314 152 E HA 0.642 4.992 4.350 -0.000 0.000 0.262 152 E C 0.753 177.221 176.600 -0.221 0.000 1.093 152 E CA 0.738 57.063 56.400 -0.125 0.000 0.908 152 E CB 1.505 31.162 29.700 -0.073 0.000 1.091 152 E HN 1.298 nan 8.360 nan 0.000 0.425 153 G N -0.221 108.332 108.800 -0.412 0.000 2.335 153 G HA2 0.379 4.339 3.960 -0.000 0.000 0.291 153 G HA3 0.379 4.339 3.960 -0.000 0.000 0.291 153 G C -1.051 173.292 174.900 -0.927 0.000 1.261 153 G CA 0.132 44.696 45.100 -0.892 0.000 0.871 153 G HN 0.664 nan 8.290 nan 0.000 0.491 154 S N -2.313 112.635 115.700 -1.253 0.000 2.757 154 S HA 0.964 5.434 4.470 -0.000 0.000 0.285 154 S C -0.040 173.891 174.600 -1.114 0.000 1.196 154 S CA 0.391 58.050 58.200 -0.902 0.000 0.856 154 S CB 1.385 64.217 63.200 -0.614 0.000 1.212 154 S HN 2.488 nan 8.310 nan 0.000 0.516 155 G N -0.572 107.831 108.800 -0.663 0.000 2.682 155 G HA2 0.611 4.571 3.960 -0.000 0.000 0.303 155 G HA3 0.611 4.571 3.960 -0.000 0.000 0.303 155 G C -2.193 172.501 174.900 -0.342 0.000 1.341 155 G CA -0.687 44.063 45.100 -0.584 0.000 0.784 155 G HN 0.616 nan 8.290 nan 0.000 0.497 156 Q N -0.556 119.058 119.800 -0.310 0.000 2.301 156 Q HA 0.693 5.033 4.340 -0.000 0.000 0.267 156 Q C -0.158 175.773 176.000 -0.116 0.000 1.035 156 Q CA -0.881 54.826 55.803 -0.160 0.000 0.856 156 Q CB 2.050 30.729 28.738 -0.099 0.000 1.337 156 Q HN 0.869 nan 8.270 nan 0.000 0.450 157 A N 1.929 124.720 122.820 -0.047 0.000 2.409 157 A HA 0.286 4.606 4.320 -0.000 0.000 0.262 157 A C 0.868 178.460 177.584 0.014 0.000 1.113 157 A CA -0.309 51.712 52.037 -0.027 0.000 0.790 157 A CB -0.003 18.997 19.000 -0.000 0.000 1.046 157 A HN 0.812 nan 8.150 nan 0.000 0.496 158 L N 1.786 123.009 121.223 -0.000 0.000 2.549 158 L HA -0.111 4.229 4.340 -0.000 0.000 0.229 158 L C 2.159 179.138 176.870 0.181 0.000 1.158 158 L CA 1.167 56.042 54.840 0.058 0.000 0.842 158 L CB -0.180 41.848 42.059 -0.051 0.000 0.952 158 L HN 0.844 nan 8.230 nan 0.000 0.452 159 A N -1.651 121.223 122.820 0.089 0.000 2.390 159 A HA 0.135 4.455 4.320 -0.000 0.000 0.232 159 A C 1.001 178.611 177.584 0.044 0.000 1.233 159 A CA -0.062 52.004 52.037 0.048 0.000 0.907 159 A CB 0.187 19.193 19.000 0.011 0.000 0.967 159 A HN 0.204 nan 8.150 nan 0.000 0.512 160 S N 0.075 115.824 115.700 0.080 0.000 2.586 160 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 160 S C -1.861 172.806 174.600 0.112 0.000 1.281 160 S CA -1.312 56.942 58.200 0.090 0.000 1.035 160 S CB 1.083 64.341 63.200 0.097 0.000 0.962 160 S HN 0.063 nan 8.310 nan 0.000 0.512 161 P HA 0.050 nan 4.420 nan 0.000 0.222 161 P C 1.337 178.838 177.300 0.335 0.000 1.147 161 P CA 0.818 63.996 63.100 0.129 0.000 0.790 161 P CB -0.140 31.623 31.700 0.104 0.000 0.780 162 G N 0.021 108.999 108.800 0.295 0.000 2.498 162 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 162 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 162 G C 1.357 176.452 174.900 0.325 0.000 1.119 162 G CA 0.894 46.187 45.100 0.323 0.000 0.766 162 G HN 0.413 nan 8.290 nan 0.000 0.552 163 S N -1.896 113.980 115.700 0.293 0.000 2.631 163 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 163 S C 0.508 175.404 174.600 0.492 0.000 0.958 163 S CA -0.290 58.106 58.200 0.326 0.000 0.920 163 S CB -0.252 63.115 63.200 0.278 0.000 0.776 163 S HN 0.165 nan 8.310 nan 0.000 0.517 164 c N 2.433 121.316 118.600 0.472 0.000 2.521 164 c HA 0.566 5.136 4.570 -0.000 0.000 0.291 164 c C -0.329 174.127 174.090 0.610 0.000 1.074 164 c CA -1.077 55.556 56.329 0.507 0.000 1.495 164 c CB -1.128 41.569 42.510 0.310 0.000 1.862 164 c HN 0.639 nan 8.230 nan 0.000 0.418 165 L N 5.358 126.926 121.223 0.574 0.000 2.305 165 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 165 L C 1.384 178.545 176.870 0.486 0.000 1.085 165 L CA 0.102 55.215 54.840 0.455 0.000 0.813 165 L CB 1.181 43.441 42.059 0.335 0.000 1.157 165 L HN 0.673 nan 8.230 nan 0.000 0.436 166 E N 1.361 121.747 120.200 0.310 0.000 2.204 166 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 166 E C -0.064 176.741 176.600 0.342 0.000 0.989 166 E CA 0.853 57.422 56.400 0.282 0.000 0.824 166 E CB 0.253 29.977 29.700 0.039 0.000 0.756 166 E HN 0.434 nan 8.360 nan 0.000 0.477 167 E N 0.274 120.629 120.200 0.259 0.000 2.155 167 E HA 0.203 4.553 4.350 -0.000 0.000 0.264 167 E C -1.488 175.153 176.600 0.069 0.000 0.886 167 E CA -0.614 55.887 56.400 0.169 0.000 0.752 167 E CB 0.680 30.427 29.700 0.079 0.000 1.133 167 E HN -0.044 nan 8.360 nan 0.000 0.414 168 F N 4.544 124.273 119.950 -0.368 0.000 2.484 168 F HA 0.419 4.946 4.527 0.000 0.000 0.360 168 F C -0.300 175.298 175.800 -0.338 0.000 1.101 168 F CA 0.042 57.640 58.000 -0.670 0.000 1.251 168 F CB 0.438 38.565 39.000 -1.456 0.000 1.132 168 F HN 0.256 nan 8.300 nan 0.000 0.570 169 R N 3.810 123.618 120.500 -1.153 0.000 2.548 169 R HA 0.146 4.486 4.340 -0.000 0.000 0.280 169 R C 0.515 176.347 176.300 -0.780 0.000 1.061 169 R CA 0.043 55.731 56.100 -0.686 0.000 0.915 169 R CB 1.544 31.703 30.300 -0.235 0.000 1.210 169 R HN 0.796 nan 8.270 nan 0.000 0.442 170 S N 0.735 116.137 115.700 -0.497 0.000 2.423 170 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 170 S C 0.953 175.532 174.600 -0.036 0.000 1.014 170 S CA 0.849 58.929 58.200 -0.200 0.000 0.965 170 S CB 0.230 63.396 63.200 -0.057 0.000 0.785 170 S HN 0.620 nan 8.310 nan 0.000 0.495 171 A N 2.403 125.174 122.820 -0.082 0.000 2.842 171 A HA 0.601 4.921 4.320 -0.000 0.000 0.339 171 A C -1.757 175.854 177.584 0.045 0.000 1.177 171 A CA -1.397 50.624 52.037 -0.027 0.000 0.797 171 A CB 0.867 19.789 19.000 -0.129 0.000 1.094 171 A HN 0.341 nan 8.150 nan 0.000 0.474 172 P HA 0.098 nan 4.420 nan 0.000 0.241 172 P C -0.210 177.248 177.300 0.262 0.000 1.191 172 P CA 0.573 63.731 63.100 0.096 0.000 0.771 172 P CB -0.320 31.319 31.700 -0.101 0.000 0.929 173 F N -1.438 118.627 119.950 0.193 0.000 2.613 173 F HA 0.689 5.216 4.527 0.000 0.000 0.310 173 F C -1.134 174.757 175.800 0.151 0.000 1.085 173 F CA -2.153 55.958 58.000 0.185 0.000 0.945 173 F CB 0.903 39.990 39.000 0.146 0.000 1.298 173 F HN -0.325 nan 8.300 nan 0.000 0.455 174 I N 1.426 122.094 120.570 0.164 0.000 2.693 174 I HA 0.417 4.587 4.170 -0.000 0.000 0.303 174 I C -1.061 175.129 176.117 0.120 0.000 1.025 174 I CA -0.701 60.468 61.300 -0.218 0.000 1.086 174 I CB 1.967 39.728 38.000 -0.399 0.000 1.268 174 I HN 0.943 nan 8.210 nan 0.000 0.440 175 E N 6.139 126.329 120.200 -0.017 0.000 2.151 175 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 175 E C -1.717 174.658 176.600 -0.375 0.000 0.936 175 E CA -0.602 55.698 56.400 -0.167 0.000 0.777 175 E CB 1.313 31.088 29.700 0.125 0.000 1.108 175 E HN 0.649 nan 8.360 nan 0.000 0.401 176 c N 3.123 121.415 118.600 -0.514 0.000 2.667 176 c HA 0.612 5.182 4.570 -0.000 0.000 0.323 176 c C -0.780 172.877 174.090 -0.722 0.000 1.214 176 c CA -0.664 55.351 56.329 -0.523 0.000 1.721 176 c CB 0.835 43.288 42.510 -0.095 0.000 2.275 176 c HN 0.871 nan 8.230 nan 0.000 0.491 177 H N -0.915 118.075 119.070 -0.133 0.000 2.797 177 H HA 0.458 5.014 4.556 -0.000 0.000 0.372 177 H C 1.045 176.236 175.328 -0.228 0.000 1.168 177 H CA -0.071 55.833 56.048 -0.241 0.000 1.163 177 H CB 0.999 30.591 29.762 -0.284 0.000 1.778 177 H HN 0.754 nan 8.280 nan 0.000 0.551 178 G N 0.548 109.253 108.800 -0.159 0.000 2.475 178 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 178 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 178 G C 1.365 176.140 174.900 -0.209 0.000 1.125 178 G CA 0.918 45.864 45.100 -0.257 0.000 0.755 178 G HN 0.736 nan 8.290 nan 0.000 0.565 179 R N -0.093 120.327 120.500 -0.134 0.000 2.316 179 R HA 0.267 4.607 4.340 -0.000 0.000 0.202 179 R C 1.624 177.882 176.300 -0.070 0.000 1.029 179 R CA 0.937 56.973 56.100 -0.106 0.000 1.018 179 R CB -0.312 29.931 30.300 -0.095 0.000 0.888 179 R HN 0.488 nan 8.270 nan 0.000 0.471 180 G N 0.563 109.326 108.800 -0.061 0.000 2.159 180 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.227 180 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.227 180 G C 0.186 175.080 174.900 -0.009 0.000 0.986 180 G CA 0.203 45.279 45.100 -0.040 0.000 0.651 180 G HN 0.597 nan 8.290 nan 0.000 0.523 181 T N -1.896 112.680 114.554 0.036 0.000 2.943 181 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 181 T C 0.074 174.779 174.700 0.007 0.000 1.015 181 T CA -0.186 61.954 62.100 0.067 0.000 1.042 181 T CB 2.750 71.715 68.868 0.161 0.000 1.055 181 T HN 0.800 nan 8.240 nan 0.000 0.500 182 c N 1.804 120.365 118.600 -0.066 0.000 2.994 182 c HA 0.943 5.513 4.570 -0.000 0.000 0.305 182 c C -0.356 173.615 174.090 -0.199 0.000 1.251 182 c CA -0.673 55.545 56.329 -0.185 0.000 1.478 182 c CB 1.757 44.131 42.510 -0.226 0.000 1.922 182 c HN 1.155 nan 8.230 nan 0.000 0.472 183 N N -0.797 117.764 118.700 -0.230 0.000 3.533 183 N HA 0.364 5.104 4.740 -0.000 0.000 0.229 183 N C -2.173 173.057 175.510 -0.467 0.000 1.418 183 N CA -0.570 52.253 53.050 -0.378 0.000 0.880 183 N CB 0.622 38.866 38.487 -0.404 0.000 1.415 183 N HN 0.623 nan 8.380 nan 0.000 0.491 184 Y N 0.599 120.659 120.300 -0.400 0.000 2.352 184 Y HA 0.524 5.073 4.550 -0.001 0.000 0.326 184 Y C -0.433 175.170 175.900 -0.495 0.000 1.166 184 Y CA 0.052 57.995 58.100 -0.262 0.000 1.182 184 Y CB 1.036 39.396 38.460 -0.167 0.000 1.216 184 Y HN 0.341 nan 8.280 nan 0.000 0.474 185 Y N -0.629 119.776 120.300 0.176 0.000 2.545 185 Y HA 0.474 5.024 4.550 -0.001 0.000 0.348 185 Y C 0.805 176.777 175.900 0.120 0.000 1.002 185 Y CA -1.006 57.176 58.100 0.136 0.000 1.039 185 Y CB 1.935 40.478 38.460 0.139 0.000 1.271 185 Y HN 0.677 nan 8.280 nan 0.000 0.467 186 A N 1.304 124.266 122.820 0.236 0.000 2.024 186 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 186 A C 1.509 179.201 177.584 0.181 0.000 1.164 186 A CA 2.076 54.223 52.037 0.183 0.000 0.643 186 A CB -0.648 18.443 19.000 0.151 0.000 0.806 186 A HN 0.795 nan 8.150 nan 0.000 0.451 187 N N 0.048 118.806 118.700 0.097 0.000 2.314 187 N HA 0.285 5.025 4.740 -0.000 0.000 0.200 187 N C 0.176 175.553 175.510 -0.222 0.000 1.135 187 N CA 0.565 53.488 53.050 -0.213 0.000 0.835 187 N CB -0.372 37.998 38.487 -0.195 0.000 0.989 187 N HN 0.278 nan 8.380 nan 0.000 0.478 188 A N 1.082 123.970 122.820 0.112 0.000 2.437 188 A HA 0.291 4.611 4.320 -0.000 0.000 0.303 188 A C -0.827 176.992 177.584 0.392 0.000 1.324 188 A CA -0.480 51.686 52.037 0.215 0.000 0.983 188 A CB -0.579 18.439 19.000 0.029 0.000 1.142 188 A HN 0.394 nan 8.150 nan 0.000 0.541 189 Y N 1.920 122.433 120.300 0.355 0.000 2.342 189 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 189 Y C 0.813 176.970 175.900 0.428 0.000 1.067 189 Y CA -0.830 57.421 58.100 0.252 0.000 1.128 189 Y CB 2.052 40.588 38.460 0.126 0.000 1.200 189 Y HN 0.735 nan 8.280 nan 0.000 0.464 190 S N 2.762 118.722 115.700 0.434 0.000 2.454 190 S HA 0.626 5.095 4.470 -0.000 0.000 0.306 190 S C -1.215 173.486 174.600 0.168 0.000 1.100 190 S CA -0.727 57.773 58.200 0.499 0.000 1.087 190 S CB 0.732 64.271 63.200 0.565 0.000 1.019 190 S HN 0.397 nan 8.310 nan 0.000 0.480 191 F N 1.838 121.806 119.950 0.029 0.000 2.436 191 F HA 0.680 5.207 4.527 -0.000 0.000 0.340 191 F C -0.539 175.169 175.800 -0.154 0.000 1.113 191 F CA -0.686 57.322 58.000 0.015 0.000 1.022 191 F CB 1.196 40.163 39.000 -0.055 0.000 1.128 191 F HN 0.637 nan 8.300 nan 0.000 0.466 192 W N 3.518 125.020 121.300 0.338 0.000 2.864 192 W HA 0.619 5.278 4.660 -0.001 0.000 0.343 192 W C -1.132 175.509 176.519 0.204 0.000 1.109 192 W CA -1.050 56.486 57.345 0.319 0.000 1.192 192 W CB 0.833 30.531 29.460 0.395 0.000 1.426 192 W HN 0.136 nan 8.180 nan 0.000 0.529 193 L N 2.831 124.274 121.223 0.367 0.000 2.453 193 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 193 L C 0.450 177.463 176.870 0.239 0.000 1.182 193 L CA 0.250 55.208 54.840 0.196 0.000 0.858 193 L CB -0.095 42.006 42.059 0.071 0.000 1.120 193 L HN 0.557 nan 8.230 nan 0.000 0.474 194 A N 2.467 125.388 122.820 0.168 0.000 2.269 194 A HA 0.673 4.992 4.320 -0.000 0.000 0.319 194 A C -0.054 177.592 177.584 0.103 0.000 1.110 194 A CA -0.071 52.061 52.037 0.158 0.000 0.847 194 A CB 0.408 19.497 19.000 0.149 0.000 1.161 194 A HN 0.777 nan 8.150 nan 0.000 0.497 195 T N -0.637 113.964 114.554 0.079 0.000 2.869 195 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 195 T C -0.296 174.409 174.700 0.009 0.000 0.987 195 T CA -0.014 62.094 62.100 0.013 0.000 1.109 195 T CB -0.004 68.821 68.868 -0.072 0.000 0.932 195 T HN 0.372 nan 8.240 nan 0.000 0.518 196 I N 2.135 122.701 120.570 -0.005 0.000 2.468 196 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 196 I C 0.239 176.343 176.117 -0.021 0.000 1.039 196 I CA -0.851 60.441 61.300 -0.013 0.000 1.074 196 I CB 2.022 40.008 38.000 -0.024 0.000 1.228 196 I HN 0.691 nan 8.210 nan 0.000 0.436 197 E N 5.069 125.256 120.200 -0.021 0.000 2.360 197 E HA 0.155 4.504 4.350 -0.000 0.000 0.269 197 E C 0.768 177.363 176.600 -0.009 0.000 1.022 197 E CA -0.246 56.144 56.400 -0.017 0.000 0.887 197 E CB 1.420 31.112 29.700 -0.014 0.000 0.990 197 E HN 0.458 nan 8.360 nan 0.000 0.426 198 R N 1.490 121.990 120.500 -0.001 0.000 2.127 198 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 198 R C 2.231 178.550 176.300 0.032 0.000 1.134 198 R CA 1.856 57.964 56.100 0.013 0.000 0.975 198 R CB -0.054 30.257 30.300 0.019 0.000 0.865 198 R HN 0.568 nan 8.270 nan 0.000 0.447 199 S N -0.106 115.611 115.700 0.027 0.000 2.481 199 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 199 S C 1.121 175.748 174.600 0.045 0.000 0.996 199 S CA 0.661 58.885 58.200 0.041 0.000 0.942 199 S CB 0.192 63.409 63.200 0.028 0.000 0.768 199 S HN 0.253 nan 8.310 nan 0.000 0.520 200 E N 0.722 120.936 120.200 0.022 0.000 2.474 200 E HA 0.285 4.635 4.350 -0.000 0.000 0.195 200 E C 1.474 178.056 176.600 -0.030 0.000 1.039 200 E CA -0.048 56.359 56.400 0.011 0.000 0.881 200 E CB -0.322 29.380 29.700 0.003 0.000 0.970 200 E HN 0.599 nan 8.360 nan 0.000 0.486 201 M N -0.379 119.187 119.600 -0.057 0.000 2.082 201 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 201 M C 0.524 176.537 176.300 -0.478 0.000 1.069 201 M CA 1.710 56.858 55.300 -0.253 0.000 1.102 201 M CB -0.195 32.263 32.600 -0.237 0.000 1.336 201 M HN -0.005 nan 8.290 nan 0.000 0.404 202 F N 0.498 120.453 119.950 0.008 0.000 2.942 202 F HA 0.311 4.838 4.527 0.000 0.000 0.324 202 F C -0.038 175.767 175.800 0.008 0.000 1.265 202 F CA -0.449 57.555 58.000 0.007 0.000 1.255 202 F CB 0.197 39.200 39.000 0.005 0.000 1.048 202 F HN -0.238 nan 8.300 nan 0.000 0.512 203 K N 0.620 121.064 120.400 0.074 0.000 2.435 203 K HA 0.293 4.613 4.320 -0.000 0.000 0.251 203 K C -0.522 176.094 176.600 0.026 0.000 0.954 203 K CA -1.061 55.261 56.287 0.058 0.000 0.820 203 K CB 2.514 35.042 32.500 0.047 0.000 1.292 203 K HN 0.053 nan 8.250 nan 0.000 0.436 204 K N 2.643 123.061 120.400 0.029 0.000 2.472 204 K HA 0.073 4.392 4.320 -0.000 0.000 0.280 204 K C -2.084 174.524 176.600 0.013 0.000 1.028 204 K CA -0.829 55.469 56.287 0.019 0.000 1.045 204 K CB 0.069 32.582 32.500 0.021 0.000 0.902 204 K HN 0.162 nan 8.250 nan 0.000 0.478 205 P HA -0.003 nan 4.420 nan 0.000 0.267 205 P C -1.102 176.208 177.300 0.016 0.000 1.200 205 P CA 0.015 63.122 63.100 0.011 0.000 0.772 205 P CB 0.667 32.372 31.700 0.008 0.000 0.855 206 T N 4.234 118.803 114.554 0.025 0.000 2.733 206 T HA 0.346 4.695 4.350 -0.000 0.000 0.294 206 T C -2.059 172.646 174.700 0.008 0.000 0.956 206 T CA -1.066 61.047 62.100 0.023 0.000 0.987 206 T CB -0.049 68.842 68.868 0.039 0.000 0.920 206 T HN 0.285 nan 8.240 nan 0.000 0.470 207 P HA 0.356 nan 4.420 nan 0.000 0.268 207 P C -0.766 176.490 177.300 -0.072 0.000 1.205 207 P CA -0.269 62.808 63.100 -0.038 0.000 0.771 207 P CB 0.553 32.238 31.700 -0.026 0.000 0.858 208 S N 0.484 116.101 115.700 -0.139 0.000 2.548 208 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 208 S C -0.911 173.579 174.600 -0.183 0.000 1.129 208 S CA -0.592 57.486 58.200 -0.203 0.000 0.931 208 S CB 1.652 64.568 63.200 -0.473 0.000 1.068 208 S HN 0.335 nan 8.310 nan 0.000 0.480 209 T N 3.638 118.115 114.554 -0.128 0.000 2.791 209 T HA 0.529 4.879 4.350 -0.000 0.000 0.288 209 T C -0.646 174.000 174.700 -0.090 0.000 0.999 209 T CA -0.390 61.651 62.100 -0.098 0.000 0.952 209 T CB 0.152 68.983 68.868 -0.062 0.000 0.938 209 T HN 0.363 nan 8.240 nan 0.000 0.444 210 L N 3.502 124.669 121.223 -0.093 0.000 2.317 210 L HA 0.629 4.968 4.340 -0.000 0.000 0.281 210 L C 0.319 177.162 176.870 -0.046 0.000 1.024 210 L CA -0.980 53.819 54.840 -0.068 0.000 0.810 210 L CB 1.520 43.532 42.059 -0.077 0.000 1.240 210 L HN 0.354 nan 8.230 nan 0.000 0.427 211 K N 1.229 121.609 120.400 -0.034 0.000 2.313 211 K HA 0.710 5.030 4.320 -0.000 0.000 0.235 211 K C -0.388 176.198 176.600 -0.023 0.000 1.035 211 K CA -1.032 55.240 56.287 -0.025 0.000 0.868 211 K CB 1.696 34.184 32.500 -0.021 0.000 1.232 211 K HN 0.648 nan 8.250 nan 0.000 0.459 212 A N 0.499 123.309 122.820 -0.017 0.000 2.600 212 A HA 0.253 4.573 4.320 -0.000 0.000 0.244 212 A C 1.157 178.727 177.584 -0.023 0.000 1.016 212 A CA 1.530 53.558 52.037 -0.016 0.000 0.778 212 A CB -1.290 17.701 19.000 -0.015 0.000 0.920 212 A HN 0.937 nan 8.150 nan 0.000 0.513 213 G N 1.491 110.273 108.800 -0.030 0.000 2.313 213 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 213 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 213 G C 0.550 175.422 174.900 -0.047 0.000 1.023 213 G CA 0.681 45.761 45.100 -0.034 0.000 0.626 213 G HN 1.415 nan 8.290 nan 0.000 0.503 214 E N 0.925 121.096 120.200 -0.049 0.000 2.583 214 E HA 0.408 4.758 4.350 -0.000 0.000 0.213 214 E C 2.087 178.642 176.600 -0.075 0.000 0.989 214 E CA -0.181 56.190 56.400 -0.048 0.000 0.991 214 E CB -0.021 29.666 29.700 -0.022 0.000 1.040 214 E HN 0.457 nan 8.360 nan 0.000 0.481 215 L N 0.766 121.919 121.223 -0.117 0.000 2.042 215 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 215 L C 2.367 179.015 176.870 -0.369 0.000 1.076 215 L CA 1.498 56.228 54.840 -0.183 0.000 0.749 215 L CB -0.381 41.604 42.059 -0.124 0.000 0.893 215 L HN 0.093 nan 8.230 nan 0.000 0.432 216 R N -0.326 119.886 120.500 -0.480 0.000 2.339 216 R HA -0.074 4.266 4.340 -0.000 0.000 0.199 216 R C 2.197 178.364 176.300 -0.222 0.000 1.018 216 R CA 1.155 56.935 56.100 -0.534 0.000 1.036 216 R CB -0.371 29.648 30.300 -0.469 0.000 0.899 216 R HN 0.509 nan 8.270 nan 0.000 0.473 217 T N -3.062 111.424 114.554 -0.114 0.000 2.929 217 T HA -0.139 4.210 4.350 -0.000 0.000 0.271 217 T C 1.014 175.644 174.700 -0.116 0.000 1.085 217 T CA 1.230 63.292 62.100 -0.062 0.000 1.125 217 T CB -0.130 68.747 68.868 0.014 0.000 0.874 217 T HN 0.308 nan 8.240 nan 0.000 0.494 218 H N -0.472 118.537 119.070 -0.101 0.000 2.674 218 H HA 0.527 5.083 4.556 -0.000 0.000 0.274 218 H C -0.332 174.980 175.328 -0.027 0.000 1.121 218 H CA -0.492 55.525 56.048 -0.050 0.000 1.132 218 H CB 0.578 30.320 29.762 -0.033 0.000 1.606 218 H HN 0.209 nan 8.280 nan 0.000 0.558 219 V N 1.234 121.151 119.914 0.006 0.000 2.406 219 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 219 V C 0.661 176.828 176.094 0.123 0.000 1.043 219 V CA -0.648 61.688 62.300 0.060 0.000 0.915 219 V CB 1.455 33.196 31.823 -0.137 0.000 0.988 219 V HN 0.330 nan 8.190 nan 0.000 0.466 220 S N 5.941 121.755 115.700 0.191 0.000 2.568 220 S HA 0.307 4.777 4.470 -0.000 0.000 0.282 220 S C 0.162 174.872 174.600 0.185 0.000 1.338 220 S CA -0.435 57.864 58.200 0.165 0.000 1.045 220 S CB 0.291 63.604 63.200 0.188 0.000 0.873 220 S HN 0.635 nan 8.310 nan 0.000 0.516 221 R N 1.258 121.805 120.500 0.079 0.000 2.674 221 R HA 0.698 5.037 4.340 -0.000 0.000 0.266 221 R C -0.156 176.175 176.300 0.052 0.000 1.016 221 R CA -0.604 55.484 56.100 -0.020 0.000 1.062 221 R CB 0.461 30.678 30.300 -0.137 0.000 1.142 221 R HN 0.910 nan 8.270 nan 0.000 0.517 222 c N -1.357 117.236 118.600 -0.012 0.000 3.291 222 c HA 0.725 5.295 4.570 -0.000 0.000 0.316 222 c C -0.985 173.035 174.090 -0.117 0.000 1.391 222 c CA -0.902 55.362 56.329 -0.108 0.000 1.394 222 c CB 1.872 44.276 42.510 -0.177 0.000 1.744 222 c HN 0.807 nan 8.230 nan 0.000 0.461 223 Q N 0.589 120.266 119.800 -0.204 0.000 2.315 223 Q HA 0.686 5.025 4.340 -0.000 0.000 0.273 223 Q C -1.829 173.983 176.000 -0.314 0.000 1.053 223 Q CA -0.407 55.278 55.803 -0.196 0.000 0.817 223 Q CB 2.345 30.997 28.738 -0.143 0.000 1.326 223 Q HN 0.796 nan 8.270 nan 0.000 0.423 224 V N 3.392 123.021 119.914 -0.475 0.000 2.407 224 V HA 0.517 4.637 4.120 -0.000 0.000 0.278 224 V C -0.370 175.494 176.094 -0.384 0.000 1.037 224 V CA -0.325 61.605 62.300 -0.615 0.000 0.900 224 V CB 0.961 31.950 31.823 -1.389 0.000 0.983 224 V HN 0.897 nan 8.190 nan 0.000 0.459 225 c N 5.257 123.732 118.600 -0.209 0.000 2.848 225 c HA 0.778 5.348 4.570 -0.000 0.000 0.317 225 c C -0.127 174.077 174.090 0.189 0.000 1.260 225 c CA -0.916 55.415 56.329 0.004 0.000 1.656 225 c CB 1.682 44.235 42.510 0.070 0.000 2.174 225 c HN 0.926 nan 8.230 nan 0.000 0.479 226 M N 1.915 121.633 119.600 0.197 0.000 2.395 226 M HA 0.496 4.976 4.480 -0.000 0.000 0.307 226 M C -0.004 176.162 176.300 -0.222 0.000 1.091 226 M CA -0.250 55.070 55.300 0.034 0.000 0.919 226 M CB 1.219 33.774 32.600 -0.074 0.000 1.662 226 M HN 0.742 nan 8.290 nan 0.000 0.440 227 R N 0.000 120.001 120.500 -0.832 0.000 2.786 227 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 227 R CA 0.000 55.338 56.100 -1.270 0.000 0.921 227 R CB 0.000 29.498 30.300 -1.337 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535