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 2j6e_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSA SGTPGQRVTI ScSGSSNIGS NYVYWYQQLP GTAPKLLIYR DATA SEQUENCE NNQRPSGVPD RFSGSKSGTS ASLAISGLRS EDEADYYcAT WDDSAVIFGG DATA SEQUENCE GTKLTVLGQK AAPSVTLFPP SSEELQANKA TLVcLISDFF PGAVTVAWKA DATA SEQUENCE DGAPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 S N 0.330 116.020 115.700 -0.016 0.000 3.082 2 S HA 0.416 4.885 4.470 -0.000 0.000 0.253 2 S C -0.943 173.639 174.600 -0.030 0.000 0.961 2 S CA 0.293 58.473 58.200 -0.032 0.000 1.129 2 S CB 2.064 65.241 63.200 -0.039 0.000 1.083 2 S HN 0.350 nan 8.310 nan 0.000 0.605 3 V N 2.390 122.296 119.914 -0.014 0.000 2.624 3 V HA 0.450 4.570 4.120 -0.000 0.000 0.294 3 V C -1.641 174.458 176.094 0.008 0.000 1.077 3 V CA -0.892 61.407 62.300 -0.002 0.000 0.905 3 V CB 0.882 32.709 31.823 0.007 0.000 1.025 3 V HN 0.211 nan 8.190 nan 0.000 0.440 4 L N 5.593 126.820 121.223 0.007 0.000 2.514 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 4 L C 0.808 177.696 176.870 0.031 0.000 1.223 4 L CA 1.314 56.159 54.840 0.008 0.000 0.864 4 L CB 0.529 42.576 42.059 -0.020 0.000 1.118 4 L HN 0.724 nan 8.230 nan 0.000 0.494 5 T N 3.369 117.945 114.554 0.037 0.000 2.841 5 T HA 0.615 4.964 4.350 -0.000 0.000 0.285 5 T C -0.588 174.153 174.700 0.068 0.000 0.991 5 T CA -0.799 61.331 62.100 0.050 0.000 0.966 5 T CB 1.469 70.362 68.868 0.042 0.000 0.962 5 T HN 0.605 nan 8.240 nan 0.000 0.438 6 Q N 2.393 122.240 119.800 0.078 0.000 2.413 6 Q HA 0.570 4.910 4.340 -0.000 0.000 0.276 6 Q C -2.924 173.124 176.000 0.079 0.000 1.099 6 Q CA -2.776 53.090 55.803 0.105 0.000 0.814 6 Q CB 1.677 30.504 28.738 0.148 0.000 1.379 6 Q HN 0.282 nan 8.270 nan 0.000 0.436 7 P HA 0.056 nan 4.420 nan 0.000 0.261 7 P C -2.177 175.149 177.300 0.043 0.000 1.203 7 P CA -0.892 62.238 63.100 0.051 0.000 0.767 7 P CB 0.629 32.356 31.700 0.044 0.000 0.785 8 P HA -0.112 nan 4.420 nan 0.000 0.218 8 P C 0.054 177.361 177.300 0.012 0.000 1.146 8 P CA 1.606 64.718 63.100 0.020 0.000 0.820 8 P CB 0.196 31.905 31.700 0.016 0.000 0.778 9 S N -2.227 113.481 115.700 0.013 0.000 2.542 9 S HA 0.721 5.191 4.470 -0.000 0.000 0.293 9 S C 0.039 174.643 174.600 0.008 0.000 1.089 9 S CA -0.317 57.887 58.200 0.006 0.000 0.961 9 S CB 2.479 65.677 63.200 -0.003 0.000 1.062 9 S HN 0.065 nan 8.310 nan 0.000 0.483 10 A N 1.461 124.283 122.820 0.005 0.000 2.841 10 A HA 0.943 5.263 4.320 -0.000 0.000 0.188 10 A C -0.516 177.068 177.584 -0.001 0.000 1.149 10 A CA -0.353 51.681 52.037 -0.004 0.000 1.384 10 A CB -0.394 18.593 19.000 -0.020 0.000 1.874 10 A HN 1.488 nan 8.150 nan 0.000 0.643 11 S N -1.470 114.229 115.700 -0.001 0.000 3.089 11 S HA 0.358 4.827 4.470 -0.000 0.000 0.857 11 S C -0.107 174.504 174.600 0.019 0.000 1.012 11 S CA 0.439 58.650 58.200 0.019 0.000 1.286 11 S CB -1.322 61.895 63.200 0.029 0.000 0.913 11 S HN 2.399 nan 8.310 nan 0.000 0.247 12 G N 1.119 109.936 108.800 0.028 0.000 2.608 12 G HA2 0.793 4.753 3.960 -0.000 0.000 0.291 12 G HA3 0.793 4.753 3.960 -0.000 0.000 0.291 12 G C -0.418 174.505 174.900 0.038 0.000 1.425 12 G CA 0.125 45.240 45.100 0.024 0.000 0.787 12 G HN 1.449 nan 8.290 nan 0.000 0.484 13 T N -0.075 114.498 114.554 0.030 0.000 2.900 13 T HA 0.474 4.823 4.350 -0.000 0.000 0.307 13 T C -2.231 172.482 174.700 0.021 0.000 1.065 13 T CA -0.980 61.139 62.100 0.033 0.000 1.105 13 T CB 1.416 70.296 68.868 0.020 0.000 0.979 13 T HN 0.378 nan 8.240 nan 0.000 0.544 14 P HA 0.300 nan 4.420 nan 0.000 0.270 14 P C 0.970 178.269 177.300 -0.001 0.000 1.242 14 P CA 0.514 63.624 63.100 0.017 0.000 0.768 14 P CB 0.502 32.218 31.700 0.028 0.000 0.820 15 G N 2.449 111.239 108.800 -0.017 0.000 2.424 15 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.207 15 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.207 15 G C 0.315 175.193 174.900 -0.036 0.000 1.061 15 G CA -0.184 44.900 45.100 -0.028 0.000 0.657 15 G HN 0.661 nan 8.290 nan 0.000 0.508 16 Q N 1.002 120.785 119.800 -0.027 0.000 2.523 16 Q HA 0.224 4.564 4.340 -0.000 0.000 0.283 16 Q C 0.407 176.377 176.000 -0.050 0.000 1.140 16 Q CA 0.113 55.897 55.803 -0.032 0.000 0.981 16 Q CB 0.279 29.005 28.738 -0.020 0.000 1.310 16 Q HN 0.464 nan 8.270 nan 0.000 0.483 17 R N 3.042 123.510 120.500 -0.053 0.000 2.272 17 R HA 0.260 4.599 4.340 -0.000 0.000 0.323 17 R C -1.141 175.116 176.300 -0.071 0.000 1.002 17 R CA -0.329 55.728 56.100 -0.071 0.000 0.900 17 R CB 0.123 30.382 30.300 -0.068 0.000 1.151 17 R HN 0.480 nan 8.270 nan 0.000 0.507 18 V N 1.152 121.014 119.914 -0.087 0.000 2.743 18 V HA 0.575 4.694 4.120 -0.000 0.000 0.301 18 V C 0.074 176.099 176.094 -0.115 0.000 1.057 18 V CA -0.619 61.626 62.300 -0.091 0.000 1.006 18 V CB 1.548 33.311 31.823 -0.100 0.000 1.024 18 V HN 0.703 nan 8.190 nan 0.000 0.473 19 T N 4.180 118.673 114.554 -0.102 0.000 2.890 19 T HA 0.639 4.988 4.350 -0.000 0.000 0.295 19 T C -0.809 173.833 174.700 -0.097 0.000 0.993 19 T CA -0.402 61.631 62.100 -0.112 0.000 0.979 19 T CB 0.285 69.107 68.868 -0.077 0.000 0.967 19 T HN 0.644 nan 8.240 nan 0.000 0.441 20 I N 4.525 125.009 120.570 -0.143 0.000 2.392 20 I HA 0.495 4.664 4.170 -0.000 0.000 0.295 20 I C 0.636 176.768 176.117 0.023 0.000 0.985 20 I CA -0.773 60.493 61.300 -0.056 0.000 1.221 20 I CB 1.998 39.963 38.000 -0.059 0.000 1.366 20 I HN 0.675 nan 8.210 nan 0.000 0.467 21 S N 4.158 119.941 115.700 0.140 0.000 2.664 21 S HA 0.655 5.125 4.470 -0.000 0.000 0.304 21 S C -0.823 173.964 174.600 0.312 0.000 1.099 21 S CA -0.773 57.550 58.200 0.205 0.000 1.003 21 S CB 2.101 65.368 63.200 0.111 0.000 1.092 21 S HN 0.724 nan 8.310 nan 0.000 0.525 22 c N 1.887 120.662 118.600 0.291 0.000 2.522 22 c HA 0.768 5.338 4.570 -0.000 0.000 0.344 22 c C -0.160 174.001 174.090 0.119 0.000 1.104 22 c CA -0.215 56.229 56.329 0.192 0.000 1.317 22 c CB 0.209 42.814 42.510 0.158 0.000 1.896 22 c HN 0.962 nan 8.230 nan 0.000 0.443 23 S N 3.270 119.018 115.700 0.080 0.000 2.537 23 S HA 0.956 5.425 4.470 -0.000 0.000 0.301 23 S C 0.208 174.830 174.600 0.037 0.000 1.092 23 S CA 0.454 58.688 58.200 0.057 0.000 1.048 23 S CB 1.445 64.675 63.200 0.051 0.000 1.053 23 S HN 1.273 nan 8.310 nan 0.000 0.501 24 G N 1.423 110.241 108.800 0.030 0.000 2.677 24 G HA2 0.548 4.508 3.960 -0.000 0.000 0.283 24 G HA3 0.548 4.508 3.960 -0.000 0.000 0.283 24 G C -0.906 174.004 174.900 0.016 0.000 1.221 24 G CA -0.074 45.037 45.100 0.019 0.000 0.851 24 G HN 0.866 nan 8.290 nan 0.000 0.504 25 S N -1.149 114.558 115.700 0.011 0.000 2.747 25 S HA 0.503 4.972 4.470 -0.000 0.000 0.300 25 S C 1.308 175.916 174.600 0.013 0.000 1.121 25 S CA 0.745 58.951 58.200 0.010 0.000 0.995 25 S CB 1.234 64.437 63.200 0.005 0.000 1.113 25 S HN 1.631 nan 8.310 nan 0.000 0.547 26 S N 2.243 117.951 115.700 0.013 0.000 3.188 26 S HA 0.006 4.476 4.470 -0.000 0.000 0.257 26 S C 0.939 175.553 174.600 0.023 0.000 1.163 26 S CA 0.344 58.554 58.200 0.016 0.000 1.259 26 S CB -1.875 61.334 63.200 0.014 0.000 0.995 26 S HN 0.813 nan 8.310 nan 0.000 0.474 27 N N 3.120 121.837 118.700 0.029 0.000 1.548 27 N HA -0.362 4.378 4.740 -0.000 0.000 0.131 27 N C 1.284 176.826 175.510 0.053 0.000 0.587 27 N CA 1.988 55.063 53.050 0.041 0.000 0.818 27 N CB -1.095 37.392 38.487 -0.001 0.000 0.839 27 N HN 0.495 nan 8.380 nan 0.000 1.275 28 I N -0.156 120.434 120.570 0.034 0.000 2.597 28 I HA -0.182 3.988 4.170 -0.000 0.000 0.262 28 I C 1.922 178.056 176.117 0.027 0.000 1.194 28 I CA 1.750 63.070 61.300 0.034 0.000 1.437 28 I CB -0.675 37.340 38.000 0.024 0.000 1.096 28 I HN 0.532 nan 8.210 nan 0.000 0.451 29 G N -0.058 108.756 108.800 0.024 0.000 2.404 29 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 29 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 29 G C 1.519 176.422 174.900 0.005 0.000 1.189 29 G CA 0.734 45.843 45.100 0.014 0.000 0.789 29 G HN 0.542 nan 8.290 nan 0.000 0.533 30 S N -0.427 115.286 115.700 0.021 0.000 2.556 30 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 30 S C 0.343 174.957 174.600 0.023 0.000 0.970 30 S CA -0.475 57.735 58.200 0.017 0.000 0.912 30 S CB 0.046 63.269 63.200 0.039 0.000 0.790 30 S HN 0.348 nan 8.310 nan 0.000 0.504 31 N N -0.421 118.308 118.700 0.049 0.000 2.321 31 N HA 0.518 5.258 4.740 -0.000 0.000 0.290 31 N C -1.383 174.176 175.510 0.082 0.000 1.212 31 N CA -0.844 52.264 53.050 0.097 0.000 0.767 31 N CB 0.510 39.142 38.487 0.241 0.000 1.494 31 N HN 0.052 nan 8.380 nan 0.000 0.479 32 Y N -0.155 120.197 120.300 0.086 0.000 2.641 32 Y HA 0.170 4.719 4.550 -0.000 0.000 0.351 32 Y C 0.504 176.432 175.900 0.047 0.000 1.269 32 Y CA 0.104 58.226 58.100 0.038 0.000 1.485 32 Y CB 0.390 38.853 38.460 0.005 0.000 1.364 32 Y HN 0.076 nan 8.280 nan 0.000 0.651 33 V N 1.869 121.869 119.914 0.142 0.000 2.604 33 V HA 0.347 4.467 4.120 -0.000 0.000 0.305 33 V C -1.140 174.905 176.094 -0.082 0.000 1.043 33 V CA -1.193 61.142 62.300 0.058 0.000 0.888 33 V CB 1.507 33.368 31.823 0.064 0.000 0.995 33 V HN 0.523 nan 8.190 nan 0.000 0.429 34 Y N 1.812 122.025 120.300 -0.146 0.000 2.468 34 Y HA 0.580 5.130 4.550 -0.000 0.000 0.342 34 Y C -0.767 174.830 175.900 -0.505 0.000 1.021 34 Y CA -0.451 57.501 58.100 -0.246 0.000 1.079 34 Y CB 2.163 40.438 38.460 -0.308 0.000 1.226 34 Y HN 0.605 nan 8.280 nan 0.000 0.460 35 W N 3.098 124.251 121.300 -0.244 0.000 2.538 35 W HA 0.530 5.190 4.660 -0.000 0.000 0.322 35 W C -1.632 174.737 176.519 -0.251 0.000 1.028 35 W CA -0.787 56.476 57.345 -0.137 0.000 1.228 35 W CB 1.056 30.512 29.460 -0.007 0.000 1.356 35 W HN 0.337 nan 8.180 nan 0.000 0.452 36 Y N 1.802 122.321 120.300 0.365 0.000 2.393 36 Y HA 0.357 4.907 4.550 -0.001 0.000 0.341 36 Y C 0.129 176.137 175.900 0.181 0.000 0.988 36 Y CA -1.265 56.995 58.100 0.266 0.000 1.078 36 Y CB 1.850 40.473 38.460 0.271 0.000 1.203 36 Y HN 0.274 nan 8.280 nan 0.000 0.453 37 Q N 3.548 123.428 119.800 0.134 0.000 2.348 37 Q HA 0.257 4.597 4.340 -0.000 0.000 0.265 37 Q C -1.247 174.705 176.000 -0.080 0.000 0.998 37 Q CA -0.763 54.897 55.803 -0.238 0.000 0.831 37 Q CB 1.284 29.785 28.738 -0.396 0.000 1.251 37 Q HN 0.801 nan 8.270 nan 0.000 0.456 38 Q N 4.930 124.704 119.800 -0.043 0.000 2.400 38 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 38 Q C -1.230 174.774 176.000 0.007 0.000 1.008 38 Q CA -0.740 55.094 55.803 0.051 0.000 0.841 38 Q CB 0.785 29.650 28.738 0.213 0.000 1.220 38 Q HN 0.588 nan 8.270 nan 0.000 0.474 39 L N 7.109 128.336 121.223 0.007 0.000 2.462 39 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 39 L C -2.116 174.782 176.870 0.048 0.000 1.166 39 L CA -1.299 53.559 54.840 0.030 0.000 0.880 39 L CB 0.434 42.515 42.059 0.037 0.000 1.142 39 L HN 0.605 nan 8.230 nan 0.000 0.473 40 P HA 0.044 nan 4.420 nan 0.000 0.257 40 P C 0.672 178.005 177.300 0.055 0.000 1.162 40 P CA 1.213 64.355 63.100 0.070 0.000 0.762 40 P CB 0.297 32.053 31.700 0.093 0.000 0.753 41 G N 1.681 110.508 108.800 0.045 0.000 2.157 41 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.239 41 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.239 41 G C 0.188 175.099 174.900 0.019 0.000 0.982 41 G CA 0.177 45.294 45.100 0.030 0.000 0.650 41 G HN 0.848 nan 8.290 nan 0.000 0.527 42 T N -2.952 111.614 114.554 0.019 0.000 2.812 42 T HA 0.859 5.208 4.350 -0.000 0.000 0.294 42 T C 0.143 174.841 174.700 -0.002 0.000 1.159 42 T CA 0.369 62.474 62.100 0.008 0.000 1.008 42 T CB 1.637 70.514 68.868 0.015 0.000 1.289 42 T HN 1.828 nan 8.240 nan 0.000 0.514 43 A N 1.960 124.772 122.820 -0.013 0.000 2.488 43 A HA 0.592 4.911 4.320 -0.000 0.000 0.249 43 A C -2.178 175.395 177.584 -0.019 0.000 1.083 43 A CA -0.964 51.054 52.037 -0.033 0.000 0.768 43 A CB -1.180 17.799 19.000 -0.035 0.000 1.017 43 A HN 0.726 nan 8.150 nan 0.000 0.496 44 P HA 0.078 nan 4.420 nan 0.000 0.269 44 P C -0.314 177.019 177.300 0.054 0.000 1.205 44 P CA 0.340 63.440 63.100 0.001 0.000 0.780 44 P CB 0.369 31.999 31.700 -0.117 0.000 0.858 45 K N 1.363 121.848 120.400 0.142 0.000 2.426 45 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 45 K C -1.332 175.452 176.600 0.307 0.000 0.941 45 K CA -1.024 55.359 56.287 0.160 0.000 0.808 45 K CB 1.091 33.636 32.500 0.075 0.000 1.265 45 K HN 0.215 nan 8.250 nan 0.000 0.432 46 L N 4.839 126.241 121.223 0.297 0.000 2.360 46 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 46 L C -0.150 176.800 176.870 0.133 0.000 1.121 46 L CA 0.193 55.196 54.840 0.272 0.000 0.845 46 L CB 0.875 43.090 42.059 0.260 0.000 1.143 46 L HN 0.877 nan 8.230 nan 0.000 0.452 47 L N 5.542 126.806 121.223 0.069 0.000 2.453 47 L HA 0.441 4.781 4.340 -0.000 0.000 0.190 47 L C -0.062 176.840 176.870 0.054 0.000 1.093 47 L CA 0.717 55.560 54.840 0.005 0.000 0.834 47 L CB 0.317 42.348 42.059 -0.047 0.000 1.090 47 L HN 0.460 nan 8.230 nan 0.000 0.489 48 I N 0.473 121.101 120.570 0.097 0.000 2.436 48 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 48 I C -1.014 175.122 176.117 0.032 0.000 1.010 48 I CA -0.729 60.607 61.300 0.060 0.000 1.098 48 I CB 0.991 39.061 38.000 0.117 0.000 1.266 48 I HN 0.186 nan 8.210 nan 0.000 0.434 49 Y N 3.226 123.430 120.300 -0.161 0.000 2.536 49 Y HA 0.696 5.246 4.550 -0.000 0.000 0.347 49 Y C 0.430 176.043 175.900 -0.478 0.000 1.000 49 Y CA -1.635 56.148 58.100 -0.528 0.000 1.051 49 Y CB 1.267 39.603 38.460 -0.206 0.000 1.259 49 Y HN 0.584 nan 8.280 nan 0.000 0.468 50 R N 3.631 123.794 120.500 -0.562 0.000 3.146 50 R HA -0.301 4.039 4.340 -0.000 0.000 0.250 50 R C 0.030 176.377 176.300 0.078 0.000 0.912 50 R CA 0.883 56.905 56.100 -0.130 0.000 0.633 50 R CB -1.490 28.740 30.300 -0.116 0.000 1.180 50 R HN 1.090 nan 8.270 nan 0.000 0.464 51 N N -0.826 117.906 118.700 0.053 0.000 1.861 51 N HA -0.306 4.434 4.740 -0.000 0.000 0.216 51 N C 0.180 175.698 175.510 0.012 0.000 0.784 51 N CA 2.599 55.684 53.050 0.058 0.000 4.053 51 N CB -0.960 37.560 38.487 0.056 0.000 0.716 51 N HN 0.780 nan 8.380 nan 0.000 0.274 52 N N -0.266 118.391 118.700 -0.072 0.000 2.550 52 N HA 0.131 4.871 4.740 -0.000 0.000 0.277 52 N C -1.421 173.965 175.510 -0.207 0.000 1.595 52 N CA -0.295 52.691 53.050 -0.106 0.000 0.888 52 N CB 0.291 38.740 38.487 -0.063 0.000 1.424 52 N HN 0.069 nan 8.380 nan 0.000 0.501 53 Q N 0.785 120.333 119.800 -0.421 0.000 2.274 53 Q HA 0.484 4.823 4.340 -0.000 0.000 0.260 53 Q C -0.424 175.194 176.000 -0.637 0.000 0.974 53 Q CA -0.210 55.190 55.803 -0.672 0.000 0.876 53 Q CB 2.167 30.107 28.738 -1.330 0.000 1.297 53 Q HN 0.371 nan 8.270 nan 0.000 0.446 54 R N 2.113 122.424 120.500 -0.314 0.000 2.393 54 R HA 0.480 4.820 4.340 -0.000 0.000 0.315 54 R C -2.138 174.230 176.300 0.113 0.000 0.952 54 R CA -1.677 54.387 56.100 -0.061 0.000 0.842 54 R CB 1.156 31.467 30.300 0.018 0.000 1.163 54 R HN 0.419 nan 8.270 nan 0.000 0.450 55 P HA 0.031 nan 4.420 nan 0.000 0.272 55 P C -0.473 176.919 177.300 0.153 0.000 1.240 55 P CA -0.349 62.919 63.100 0.280 0.000 0.791 55 P CB 0.667 32.516 31.700 0.248 0.000 0.978 56 S N -0.302 115.471 115.700 0.123 0.000 2.537 56 S HA 0.371 4.841 4.470 -0.000 0.000 0.286 56 S C 1.183 175.832 174.600 0.082 0.000 1.299 56 S CA 1.028 59.282 58.200 0.089 0.000 1.067 56 S CB -0.550 62.692 63.200 0.069 0.000 0.864 56 S HN 0.956 nan 8.310 nan 0.000 0.494 57 G N 1.587 110.435 108.800 0.080 0.000 2.270 57 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.224 57 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.224 57 G C -0.437 174.521 174.900 0.098 0.000 1.079 57 G CA -0.297 44.850 45.100 0.079 0.000 0.807 57 G HN 0.765 nan 8.290 nan 0.000 0.492 58 V N 0.231 120.216 119.914 0.118 0.000 2.668 58 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 58 V C -1.779 174.450 176.094 0.224 0.000 1.071 58 V CA -1.559 60.839 62.300 0.163 0.000 0.894 58 V CB 2.223 34.123 31.823 0.130 0.000 1.008 58 V HN 0.202 nan 8.190 nan 0.000 0.425 59 P HA 0.098 nan 4.420 nan 0.000 0.267 59 P C -0.106 177.303 177.300 0.182 0.000 1.201 59 P CA 0.087 63.329 63.100 0.236 0.000 0.775 59 P CB 0.581 32.416 31.700 0.225 0.000 0.854 60 D N 0.332 120.758 120.400 0.043 0.000 2.347 60 D HA -0.024 4.615 4.640 -0.000 0.000 0.213 60 D C 1.541 177.802 176.300 -0.066 0.000 0.985 60 D CA 0.584 54.590 54.000 0.010 0.000 0.879 60 D CB -0.164 40.633 40.800 -0.005 0.000 0.919 60 D HN 0.308 nan 8.370 nan 0.000 0.526 61 R N -0.019 120.359 120.500 -0.205 0.000 2.115 61 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 61 R C 0.108 176.201 176.300 -0.346 0.000 1.111 61 R CA 0.436 56.328 56.100 -0.346 0.000 0.976 61 R CB -0.214 29.745 30.300 -0.569 0.000 0.870 61 R HN 0.151 nan 8.270 nan 0.000 0.445 62 F N 1.125 121.057 119.950 -0.031 0.000 2.443 62 F HA 0.173 4.699 4.527 -0.000 0.000 0.353 62 F C 0.678 176.431 175.800 -0.079 0.000 1.101 62 F CA -0.204 57.764 58.000 -0.053 0.000 1.226 62 F CB 1.176 40.172 39.000 -0.007 0.000 1.140 62 F HN -0.070 nan 8.300 nan 0.000 0.557 63 S N 0.605 116.348 115.700 0.072 0.000 2.578 63 S HA 0.748 5.218 4.470 -0.000 0.000 0.285 63 S C -0.848 173.682 174.600 -0.116 0.000 1.126 63 S CA -0.691 57.492 58.200 -0.028 0.000 0.878 63 S CB 1.026 64.202 63.200 -0.041 0.000 1.091 63 S HN 1.031 nan 8.310 nan 0.000 0.450 64 G N 0.474 109.198 108.800 -0.127 0.000 3.042 64 G HA2 0.913 4.873 3.960 -0.000 0.000 0.278 64 G HA3 0.913 4.873 3.960 -0.000 0.000 0.278 64 G C -0.761 174.099 174.900 -0.066 0.000 1.371 64 G CA -0.516 44.483 45.100 -0.169 0.000 1.009 64 G HN 2.057 nan 8.290 nan 0.000 0.523 65 S N -1.269 114.422 115.700 -0.013 0.000 2.578 65 S HA 0.524 4.994 4.470 -0.000 0.000 0.285 65 S C -1.019 173.616 174.600 0.059 0.000 1.126 65 S CA -0.889 57.319 58.200 0.013 0.000 0.878 65 S CB 1.966 65.158 63.200 -0.013 0.000 1.091 65 S HN 0.839 nan 8.310 nan 0.000 0.450 66 K N 0.561 120.989 120.400 0.045 0.000 2.177 66 K HA 0.805 5.125 4.320 -0.000 0.000 0.238 66 K C -0.819 175.796 176.600 0.026 0.000 1.015 66 K CA -0.536 55.780 56.287 0.049 0.000 0.922 66 K CB 1.474 33.987 32.500 0.022 0.000 1.127 66 K HN 0.869 nan 8.250 nan 0.000 0.469 67 S N -0.202 115.513 115.700 0.024 0.000 2.658 67 S HA 0.368 4.838 4.470 -0.000 0.000 0.312 67 S C 0.232 174.841 174.600 0.015 0.000 1.006 67 S CA 0.118 58.327 58.200 0.014 0.000 0.855 67 S CB 0.392 63.603 63.200 0.018 0.000 1.053 67 S HN 1.069 nan 8.310 nan 0.000 0.455 68 G N 3.906 112.710 108.800 0.006 0.000 2.987 68 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.363 68 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.363 68 G C 0.691 175.597 174.900 0.010 0.000 1.224 68 G CA 2.048 47.152 45.100 0.007 0.000 1.042 68 G HN 2.200 nan 8.290 nan 0.000 0.644 69 T N -3.596 110.969 114.554 0.018 0.000 3.794 69 T HA 0.651 5.001 4.350 -0.000 0.000 0.300 69 T C -0.324 174.395 174.700 0.032 0.000 0.961 69 T CA 0.836 62.949 62.100 0.022 0.000 1.025 69 T CB 0.372 69.250 68.868 0.018 0.000 1.175 69 T HN 1.275 nan 8.240 nan 0.000 0.474 70 S N 0.106 115.832 115.700 0.043 0.000 2.548 70 S HA 0.838 5.308 4.470 -0.000 0.000 0.278 70 S C -0.655 173.996 174.600 0.085 0.000 1.150 70 S CA -0.585 57.653 58.200 0.064 0.000 0.907 70 S CB 1.631 64.865 63.200 0.056 0.000 1.108 70 S HN 0.919 nan 8.310 nan 0.000 0.459 71 A N 1.737 124.640 122.820 0.139 0.000 2.475 71 A HA 1.037 5.357 4.320 -0.000 0.000 0.281 71 A C -0.941 176.801 177.584 0.264 0.000 1.263 71 A CA -0.814 51.330 52.037 0.179 0.000 0.776 71 A CB 1.480 20.612 19.000 0.220 0.000 1.347 71 A HN 1.562 nan 8.150 nan 0.000 0.443 72 S N -1.150 114.693 115.700 0.238 0.000 2.556 72 S HA 0.519 4.989 4.470 -0.000 0.000 0.280 72 S C -1.379 173.040 174.600 -0.302 0.000 1.141 72 S CA -0.552 57.722 58.200 0.123 0.000 0.883 72 S CB 0.704 63.931 63.200 0.046 0.000 1.103 72 S HN 1.798 nan 8.310 nan 0.000 0.453 73 L N 1.715 122.388 121.223 -0.916 0.000 2.357 73 L HA 0.924 5.264 4.340 -0.000 0.000 0.273 73 L C -0.280 176.276 176.870 -0.524 0.000 1.080 73 L CA -0.121 54.063 54.840 -1.094 0.000 0.803 73 L CB 1.165 42.087 42.059 -1.895 0.000 1.174 73 L HN 1.244 nan 8.230 nan 0.000 0.443 74 A N 5.761 128.380 122.820 -0.336 0.000 2.437 74 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 74 A C -1.154 176.340 177.584 -0.150 0.000 1.038 74 A CA -0.438 51.471 52.037 -0.213 0.000 0.708 74 A CB 0.749 19.652 19.000 -0.161 0.000 1.251 74 A HN 0.637 nan 8.150 nan 0.000 0.409 75 I N 2.186 122.661 120.570 -0.158 0.000 2.307 75 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 75 I C 0.248 176.252 176.117 -0.188 0.000 1.021 75 I CA -0.234 60.952 61.300 -0.189 0.000 1.224 75 I CB 1.678 39.576 38.000 -0.169 0.000 1.376 75 I HN 0.487 nan 8.210 nan 0.000 0.470 76 S N 4.252 119.829 115.700 -0.204 0.000 2.475 76 S HA 0.521 4.991 4.470 -0.000 0.000 0.281 76 S C 0.852 175.353 174.600 -0.165 0.000 1.198 76 S CA -0.005 58.103 58.200 -0.153 0.000 1.063 76 S CB 1.362 64.486 63.200 -0.127 0.000 0.972 76 S HN 1.065 nan 8.310 nan 0.000 0.486 77 G N 2.656 111.385 108.800 -0.119 0.000 2.171 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.238 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.238 77 G C 0.022 174.860 174.900 -0.104 0.000 1.039 77 G CA -0.437 44.603 45.100 -0.101 0.000 0.759 77 G HN 0.684 nan 8.290 nan 0.000 0.501 78 L N -0.218 120.945 121.223 -0.099 0.000 2.714 78 L HA 0.077 4.417 4.340 -0.000 0.000 0.301 78 L C 0.683 177.532 176.870 -0.035 0.000 1.248 78 L CA 1.534 56.329 54.840 -0.075 0.000 0.885 78 L CB -0.004 42.024 42.059 -0.052 0.000 1.143 78 L HN 0.570 nan 8.230 nan 0.000 0.500 79 R N 2.324 122.821 120.500 -0.005 0.000 3.121 79 R HA 0.354 4.694 4.340 -0.000 0.000 0.242 79 R C 1.148 177.492 176.300 0.074 0.000 1.402 79 R CA 0.050 56.167 56.100 0.028 0.000 1.042 79 R CB 0.972 31.284 30.300 0.021 0.000 1.410 79 R HN 0.758 nan 8.270 nan 0.000 0.494 80 S N 0.193 115.943 115.700 0.084 0.000 2.341 80 S HA -0.042 4.428 4.470 -0.000 0.000 0.216 80 S C 0.960 175.638 174.600 0.129 0.000 1.034 80 S CA 0.558 58.824 58.200 0.110 0.000 0.964 80 S CB -0.258 63.000 63.200 0.097 0.000 0.882 80 S HN 0.556 nan 8.310 nan 0.000 0.469 81 E N 1.489 121.761 120.200 0.121 0.000 2.322 81 E HA 0.102 4.451 4.350 -0.000 0.000 0.195 81 E C -0.414 176.301 176.600 0.193 0.000 1.198 81 E CA 0.064 56.547 56.400 0.138 0.000 1.132 81 E CB -0.137 29.632 29.700 0.115 0.000 1.213 81 E HN 0.495 nan 8.360 nan 0.000 0.450 82 D N 0.525 121.054 120.400 0.215 0.000 2.500 82 D HA -0.024 4.616 4.640 -0.000 0.000 0.217 82 D C -0.166 176.343 176.300 0.348 0.000 1.159 82 D CA 0.026 54.218 54.000 0.321 0.000 0.828 82 D CB 0.409 41.350 40.800 0.235 0.000 1.039 82 D HN 0.299 nan 8.370 nan 0.000 0.512 83 E N 0.775 121.131 120.200 0.259 0.000 2.200 83 E HA 0.637 4.987 4.350 -0.000 0.000 0.283 83 E C -0.325 176.427 176.600 0.253 0.000 1.015 83 E CA -0.710 55.841 56.400 0.252 0.000 0.819 83 E CB 1.775 31.583 29.700 0.180 0.000 1.081 83 E HN -0.029 nan 8.360 nan 0.000 0.397 84 A N 3.443 126.451 122.820 0.314 0.000 2.375 84 A HA 0.306 4.626 4.320 -0.000 0.000 0.299 84 A C -1.755 175.929 177.584 0.166 0.000 1.044 84 A CA -0.940 51.192 52.037 0.158 0.000 0.585 84 A CB 0.606 19.617 19.000 0.018 0.000 1.438 84 A HN 0.637 nan 8.150 nan 0.000 0.574 85 D N -0.158 120.241 120.400 -0.001 0.000 2.210 85 D HA 0.609 5.249 4.640 -0.000 0.000 0.249 85 D C -1.451 174.717 176.300 -0.219 0.000 1.062 85 D CA 0.895 54.860 54.000 -0.058 0.000 0.891 85 D CB 0.607 41.316 40.800 -0.152 0.000 1.186 85 D HN 0.326 nan 8.370 nan 0.000 0.432 86 Y N 1.505 121.739 120.300 -0.110 0.000 2.338 86 Y HA 0.335 4.885 4.550 -0.000 0.000 0.328 86 Y C -0.781 175.158 175.900 0.066 0.000 0.965 86 Y CA -0.834 57.337 58.100 0.118 0.000 1.208 86 Y CB 0.566 39.171 38.460 0.241 0.000 1.132 86 Y HN 0.300 nan 8.280 nan 0.000 0.469 87 Y N 1.907 122.423 120.300 0.360 0.000 2.361 87 Y HA 0.582 5.132 4.550 -0.000 0.000 0.332 87 Y C 0.363 176.289 175.900 0.044 0.000 1.101 87 Y CA -1.157 57.100 58.100 0.260 0.000 1.137 87 Y CB 1.231 39.902 38.460 0.351 0.000 1.207 87 Y HN 0.632 nan 8.280 nan 0.000 0.463 88 c N 0.731 119.197 118.600 -0.223 0.000 2.456 88 c HA 1.030 5.600 4.570 -0.000 0.000 0.325 88 c C -0.224 173.615 174.090 -0.418 0.000 1.217 88 c CA -0.864 54.910 56.329 -0.925 0.000 1.687 88 c CB 0.334 41.775 42.510 -1.782 0.000 2.270 88 c HN 1.048 nan 8.230 nan 0.000 0.499 89 A N 2.240 124.816 122.820 -0.407 0.000 2.587 89 A HA 1.030 5.349 4.320 -0.000 0.000 0.293 89 A C -0.335 177.156 177.584 -0.154 0.000 1.087 89 A CA 0.150 51.974 52.037 -0.355 0.000 0.692 89 A CB 1.627 20.145 19.000 -0.803 0.000 1.291 89 A HN 2.123 nan 8.150 nan 0.000 0.407 90 T N -2.235 112.258 114.554 -0.102 0.000 2.769 90 T HA 0.582 4.931 4.350 -0.000 0.000 0.306 90 T C -1.054 173.706 174.700 0.099 0.000 1.400 90 T CA -0.526 61.619 62.100 0.075 0.000 1.007 90 T CB 1.191 70.106 68.868 0.079 0.000 1.392 90 T HN 1.414 nan 8.240 nan 0.000 0.500 91 W N 1.882 123.198 121.300 0.026 0.000 2.316 91 W HA 0.528 5.187 4.660 -0.000 0.000 0.321 91 W C -1.304 175.224 176.519 0.016 0.000 1.203 91 W CA -0.043 57.311 57.345 0.016 0.000 1.214 91 W CB 1.156 30.643 29.460 0.044 0.000 1.169 91 W HN 0.912 nan 8.180 nan 0.000 0.561 92 D N 3.676 123.718 120.400 -0.595 0.000 2.441 92 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 92 D C 0.729 176.826 176.300 -0.338 0.000 1.073 92 D CA -0.208 53.595 54.000 -0.330 0.000 0.850 92 D CB 0.963 41.599 40.800 -0.273 0.000 1.062 92 D HN 0.224 nan 8.370 nan 0.000 0.524 93 D N 1.665 122.073 120.400 0.014 0.000 2.384 93 D HA -0.120 4.520 4.640 -0.000 0.000 0.222 93 D C 1.128 177.459 176.300 0.052 0.000 0.976 93 D CA 0.673 54.763 54.000 0.151 0.000 0.915 93 D CB 0.219 41.132 40.800 0.189 0.000 0.896 93 D HN 0.418 nan 8.370 nan 0.000 0.523 94 S N -0.566 115.117 115.700 -0.027 0.000 2.540 94 S HA 0.495 4.965 4.470 -0.000 0.000 0.218 94 S C 0.690 175.254 174.600 -0.061 0.000 0.977 94 S CA 0.122 58.307 58.200 -0.026 0.000 0.918 94 S CB 0.493 63.678 63.200 -0.024 0.000 0.806 94 S HN 0.359 nan 8.310 nan 0.000 0.496 95 A N 0.198 122.232 122.820 -1.310 0.000 2.441 95 A HA 0.033 4.353 4.320 -0.000 0.000 0.686 95 A C -0.087 176.908 177.584 -0.982 0.000 0.143 95 A CA -0.267 51.133 52.037 -1.062 0.000 0.029 95 A CB -1.640 17.111 19.000 -0.415 0.000 3.973 95 A HN 0.866 nan 8.150 nan 0.000 0.548 96 V N 2.343 122.001 119.914 -0.427 0.000 2.843 96 V HA 0.390 4.510 4.120 -0.000 0.000 0.305 96 V C 0.664 176.673 176.094 -0.141 0.000 1.065 96 V CA 0.207 62.422 62.300 -0.142 0.000 1.116 96 V CB 0.962 32.810 31.823 0.042 0.000 0.968 96 V HN 0.700 nan 8.190 nan 0.000 0.487 97 I N 3.966 124.449 120.570 -0.145 0.000 2.498 97 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 97 I C -0.538 175.513 176.117 -0.109 0.000 1.032 97 I CA -0.476 60.781 61.300 -0.071 0.000 1.073 97 I CB 1.535 39.481 38.000 -0.090 0.000 1.251 97 I HN 0.389 nan 8.210 nan 0.000 0.426 98 F N 2.725 122.654 119.950 -0.035 0.000 2.425 98 F HA 0.666 5.192 4.527 -0.001 0.000 0.331 98 F C 1.218 177.033 175.800 0.025 0.000 1.085 98 F CA -0.128 57.870 58.000 -0.002 0.000 1.028 98 F CB 1.816 40.791 39.000 -0.042 0.000 1.177 98 F HN 0.532 nan 8.300 nan 0.000 0.487 99 G N 0.662 109.590 108.800 0.213 0.000 2.611 99 G HA2 0.347 4.306 3.960 -0.000 0.000 0.273 99 G HA3 0.347 4.306 3.960 -0.000 0.000 0.273 99 G C 1.052 176.092 174.900 0.233 0.000 1.305 99 G CA -0.179 45.011 45.100 0.151 0.000 1.010 99 G HN 0.889 nan 8.290 nan 0.000 0.509 100 G N -1.350 107.543 108.800 0.155 0.000 2.408 100 G HA2 0.429 4.389 3.960 -0.000 0.000 0.217 100 G HA3 0.429 4.389 3.960 -0.000 0.000 0.217 100 G C 0.988 175.988 174.900 0.168 0.000 1.150 100 G CA 1.090 46.278 45.100 0.147 0.000 0.776 100 G HN 2.067 nan 8.290 nan 0.000 0.542 101 G N -2.477 106.375 108.800 0.087 0.000 2.674 101 G HA2 0.250 4.210 3.960 -0.000 0.000 0.686 101 G HA3 0.250 4.210 3.960 -0.000 0.000 0.686 101 G C -0.711 174.121 174.900 -0.113 0.000 1.195 101 G CA -0.295 44.672 45.100 -0.221 0.000 0.776 101 G HN 0.601 nan 8.290 nan 0.000 0.654 102 T N 1.905 116.400 114.554 -0.098 0.000 2.890 102 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 102 T C 0.218 174.949 174.700 0.050 0.000 0.993 102 T CA -0.574 61.542 62.100 0.026 0.000 0.979 102 T CB 1.441 70.378 68.868 0.115 0.000 0.967 102 T HN 0.712 nan 8.240 nan 0.000 0.441 103 K N 3.628 124.041 120.400 0.022 0.000 2.218 103 K HA 0.668 4.988 4.320 -0.000 0.000 0.276 103 K C -0.961 175.680 176.600 0.068 0.000 1.022 103 K CA -0.655 55.660 56.287 0.047 0.000 0.946 103 K CB 0.642 33.145 32.500 0.005 0.000 1.000 103 K HN 0.553 nan 8.250 nan 0.000 0.468 104 L N 2.931 124.221 121.223 0.112 0.000 2.543 104 L HA 0.426 4.766 4.340 -0.000 0.000 0.265 104 L C -1.185 175.747 176.870 0.104 0.000 0.945 104 L CA -0.241 54.649 54.840 0.084 0.000 0.869 104 L CB 2.124 44.211 42.059 0.047 0.000 1.294 104 L HN 0.821 nan 8.230 nan 0.000 0.405 105 T N 1.312 115.905 114.554 0.066 0.000 2.950 105 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 105 T C -0.360 174.407 174.700 0.112 0.000 1.035 105 T CA -0.701 61.450 62.100 0.084 0.000 1.028 105 T CB 2.239 71.118 68.868 0.018 0.000 1.109 105 T HN 0.468 nan 8.240 nan 0.000 0.514 106 V N 1.516 121.524 119.914 0.156 0.000 2.863 106 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 106 V C -0.814 175.424 176.094 0.240 0.000 1.061 106 V CA -1.176 61.222 62.300 0.164 0.000 1.024 106 V CB 1.058 32.975 31.823 0.158 0.000 1.049 106 V HN 0.732 nan 8.190 nan 0.000 0.471 107 L N 4.668 126.006 121.223 0.191 0.000 2.309 107 L HA 0.871 5.211 4.340 -0.000 0.000 0.282 107 L C 0.379 177.329 176.870 0.134 0.000 1.036 107 L CA 0.344 55.311 54.840 0.212 0.000 0.806 107 L CB 0.616 42.754 42.059 0.132 0.000 1.220 107 L HN 0.956 nan 8.230 nan 0.000 0.429 108 G N 2.527 111.355 108.800 0.047 0.000 2.503 108 G HA2 0.442 4.402 3.960 -0.000 0.000 0.305 108 G HA3 0.442 4.402 3.960 -0.000 0.000 0.305 108 G C -1.458 173.191 174.900 -0.419 0.000 1.575 108 G CA -0.588 44.451 45.100 -0.102 0.000 0.890 108 G HN 0.728 nan 8.290 nan 0.000 0.612 109 Q N 1.083 120.695 119.800 -0.314 0.000 3.243 109 Q HA 0.029 4.368 4.340 -0.000 0.000 0.040 109 Q C -0.528 175.086 176.000 -0.643 0.000 1.717 109 Q CA 0.975 56.553 55.803 -0.376 0.000 0.236 109 Q CB -0.282 28.271 28.738 -0.308 0.000 0.605 109 Q HN 1.122 nan 8.270 nan 0.000 0.326 110 K N -1.838 118.505 120.400 -0.096 0.000 2.082 110 K HA 0.171 4.491 4.320 -0.000 0.000 1.036 110 K C -1.086 175.541 176.600 0.044 0.000 0.850 110 K CA 0.771 57.044 56.287 -0.023 0.000 0.933 110 K CB -1.412 31.067 32.500 -0.035 0.000 3.408 110 K HN 1.261 nan 8.250 nan 0.000 0.125 111 A N 1.941 124.747 122.820 -0.023 0.000 2.437 111 A HA 0.588 4.908 4.320 -0.000 0.000 0.303 111 A C 0.813 178.357 177.584 -0.067 0.000 1.324 111 A CA 0.401 52.356 52.037 -0.136 0.000 0.983 111 A CB 0.138 18.578 19.000 -0.934 0.000 1.142 111 A HN 0.719 nan 8.150 nan 0.000 0.541 112 A N 5.266 128.150 122.820 0.106 0.000 3.290 112 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 112 A C -2.094 175.612 177.584 0.202 0.000 1.285 112 A CA -1.351 50.749 52.037 0.106 0.000 1.060 112 A CB -0.246 18.806 19.000 0.087 0.000 1.114 112 A HN 0.590 nan 8.150 nan 0.000 0.601 113 P HA -0.024 nan 4.420 nan 0.000 0.240 113 P C -0.241 177.186 177.300 0.211 0.000 1.594 113 P CA 0.503 63.813 63.100 0.349 0.000 1.184 113 P CB -0.687 31.130 31.700 0.194 0.000 1.915 114 S N 1.695 117.511 115.700 0.193 0.000 3.716 114 S HA 0.064 4.534 4.470 -0.000 0.000 0.254 114 S C 0.861 175.530 174.600 0.115 0.000 1.209 114 S CA -0.389 57.882 58.200 0.117 0.000 1.026 114 S CB -0.738 62.519 63.200 0.095 0.000 1.625 114 S HN 0.331 nan 8.310 nan 0.000 0.500 115 V N 3.672 123.642 119.914 0.093 0.000 2.843 115 V HA 0.369 4.489 4.120 -0.000 0.000 0.305 115 V C 0.281 176.396 176.094 0.035 0.000 1.065 115 V CA 0.666 63.008 62.300 0.069 0.000 1.116 115 V CB 1.373 33.209 31.823 0.023 0.000 0.968 115 V HN 0.718 nan 8.190 nan 0.000 0.487 116 T N 7.211 121.791 114.554 0.044 0.000 2.923 116 T HA 0.490 4.840 4.350 -0.000 0.000 0.311 116 T C -1.490 173.222 174.700 0.019 0.000 1.183 116 T CA -0.467 61.638 62.100 0.008 0.000 1.020 116 T CB 1.513 70.432 68.868 0.086 0.000 1.165 116 T HN 0.590 nan 8.240 nan 0.000 0.482 117 L N 2.921 124.083 121.223 -0.102 0.000 2.409 117 L HA 0.672 5.012 4.340 -0.000 0.000 0.272 117 L C -1.922 174.870 176.870 -0.129 0.000 0.980 117 L CA -0.810 54.013 54.840 -0.028 0.000 0.826 117 L CB 1.159 43.172 42.059 -0.077 0.000 1.268 117 L HN 0.663 nan 8.230 nan 0.000 0.407 118 F N 5.470 125.408 119.950 -0.020 0.000 2.426 118 F HA 0.588 5.115 4.527 -0.000 0.000 0.348 118 F C -1.869 173.895 175.800 -0.060 0.000 1.124 118 F CA -2.008 55.971 58.000 -0.033 0.000 1.008 118 F CB 1.345 40.315 39.000 -0.049 0.000 1.139 118 F HN 0.359 nan 8.300 nan 0.000 0.452 119 P HA 0.127 nan 4.420 nan 0.000 0.274 119 P C -2.469 174.678 177.300 -0.254 0.000 1.260 119 P CA -0.940 62.076 63.100 -0.141 0.000 0.793 119 P CB -0.157 31.485 31.700 -0.097 0.000 1.048 120 P HA -0.003 nan 4.420 nan 0.000 0.265 120 P C -0.460 176.672 177.300 -0.279 0.000 1.193 120 P CA 0.471 63.301 63.100 -0.450 0.000 0.765 120 P CB 0.277 31.573 31.700 -0.673 0.000 0.823 121 S N 1.585 117.196 115.700 -0.147 0.000 2.576 121 S HA 0.022 4.492 4.470 -0.000 0.000 0.272 121 S C 1.841 176.410 174.600 -0.052 0.000 1.352 121 S CA 0.047 58.205 58.200 -0.071 0.000 1.021 121 S CB 0.170 63.343 63.200 -0.046 0.000 0.887 121 S HN 0.665 nan 8.310 nan 0.000 0.542 122 S N 1.677 117.371 115.700 -0.009 0.000 2.345 122 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 122 S C 1.328 175.936 174.600 0.014 0.000 1.031 122 S CA 1.165 59.377 58.200 0.020 0.000 0.996 122 S CB -0.637 62.582 63.200 0.032 0.000 0.882 122 S HN 0.776 nan 8.310 nan 0.000 0.445 123 E N 1.263 121.465 120.200 0.004 0.000 2.204 123 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 123 E C 2.168 178.764 176.600 -0.006 0.000 0.989 123 E CA 0.950 57.351 56.400 0.002 0.000 0.824 123 E CB -0.150 29.550 29.700 -0.001 0.000 0.756 123 E HN 0.766 nan 8.360 nan 0.000 0.477 124 E N 1.377 121.564 120.200 -0.021 0.000 2.028 124 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 124 E C 2.014 178.599 176.600 -0.025 0.000 0.988 124 E CA 0.651 57.031 56.400 -0.033 0.000 0.799 124 E CB -0.035 29.629 29.700 -0.061 0.000 0.755 124 E HN 0.214 nan 8.360 nan 0.000 0.447 125 L N 0.817 122.028 121.223 -0.022 0.000 2.450 125 L HA -0.239 4.101 4.340 -0.000 0.000 0.225 125 L C 2.462 179.353 176.870 0.033 0.000 1.145 125 L CA 0.949 55.798 54.840 0.017 0.000 0.801 125 L CB -0.345 41.752 42.059 0.063 0.000 0.924 125 L HN 0.284 nan 8.230 nan 0.000 0.447 126 Q N -0.175 119.637 119.800 0.020 0.000 2.036 126 Q HA 0.002 4.341 4.340 -0.000 0.000 0.195 126 Q C 2.168 178.176 176.000 0.013 0.000 0.971 126 Q CA 1.064 56.880 55.803 0.021 0.000 0.826 126 Q CB -0.177 28.571 28.738 0.017 0.000 0.896 126 Q HN 0.498 nan 8.270 nan 0.000 0.449 127 A N 1.524 124.346 122.820 0.003 0.000 2.253 127 A HA -0.104 4.216 4.320 -0.000 0.000 0.203 127 A C -0.055 177.528 177.584 -0.002 0.000 1.272 127 A CA 0.301 52.337 52.037 -0.002 0.000 0.847 127 A CB -0.498 18.497 19.000 -0.009 0.000 0.772 127 A HN 0.468 nan 8.150 nan 0.000 0.494 128 N N -1.775 116.929 118.700 0.006 0.000 2.815 128 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 128 N C -0.571 174.938 175.510 -0.002 0.000 1.114 128 N CA 1.508 54.564 53.050 0.009 0.000 0.717 128 N CB -0.962 37.530 38.487 0.007 0.000 1.074 128 N HN 0.512 nan 8.380 nan 0.000 0.555 129 K N 0.142 120.534 120.400 -0.013 0.000 2.306 129 K HA 0.863 5.183 4.320 -0.000 0.000 0.236 129 K C 0.097 176.663 176.600 -0.057 0.000 1.013 129 K CA -0.221 56.044 56.287 -0.036 0.000 0.857 129 K CB 1.549 34.022 32.500 -0.045 0.000 1.214 129 K HN 0.117 nan 8.250 nan 0.000 0.449 130 A N 0.640 123.402 122.820 -0.096 0.000 3.214 130 A HA 0.213 4.533 4.320 -0.000 0.000 0.203 130 A C -0.822 176.637 177.584 -0.207 0.000 0.960 130 A CA -0.569 51.366 52.037 -0.170 0.000 1.113 130 A CB -0.289 18.639 19.000 -0.120 0.000 1.280 130 A HN 0.464 nan 8.150 nan 0.000 0.573 131 T N 1.669 116.131 114.554 -0.152 0.000 2.793 131 T HA 0.320 4.669 4.350 -0.000 0.000 0.289 131 T C 0.100 174.718 174.700 -0.136 0.000 0.956 131 T CA 0.890 62.923 62.100 -0.113 0.000 1.177 131 T CB -0.011 68.847 68.868 -0.017 0.000 0.897 131 T HN 0.383 nan 8.240 nan 0.000 0.533 132 L N 4.628 125.753 121.223 -0.163 0.000 2.272 132 L HA 0.469 4.809 4.340 -0.000 0.000 0.289 132 L C -0.099 176.782 176.870 0.018 0.000 1.032 132 L CA -0.799 54.002 54.840 -0.064 0.000 0.810 132 L CB 1.256 43.319 42.059 0.007 0.000 1.205 132 L HN 0.364 nan 8.230 nan 0.000 0.422 133 V N 2.324 122.275 119.914 0.061 0.000 2.612 133 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 133 V C -0.344 175.861 176.094 0.185 0.000 1.046 133 V CA -0.584 61.661 62.300 -0.092 0.000 0.946 133 V CB 1.915 33.589 31.823 -0.248 0.000 1.003 133 V HN 0.859 nan 8.190 nan 0.000 0.459 134 c N 6.156 124.832 118.600 0.127 0.000 2.654 134 c HA 0.483 5.053 4.570 -0.000 0.000 0.315 134 c C -0.042 174.101 174.090 0.088 0.000 1.054 134 c CA -0.650 55.754 56.329 0.125 0.000 1.419 134 c CB -0.660 41.906 42.510 0.093 0.000 1.889 134 c HN 0.862 nan 8.230 nan 0.000 0.447 135 L N 6.744 128.039 121.223 0.120 0.000 2.423 135 L HA 0.280 4.620 4.340 -0.000 0.000 0.249 135 L C 0.810 177.762 176.870 0.137 0.000 1.276 135 L CA 0.088 54.995 54.840 0.112 0.000 1.199 135 L CB -0.096 42.042 42.059 0.133 0.000 1.407 135 L HN 0.703 nan 8.230 nan 0.000 0.410 136 I N 1.048 121.711 120.570 0.155 0.000 2.573 136 I HA -0.011 4.158 4.170 -0.000 0.000 0.295 136 I C 1.012 177.287 176.117 0.264 0.000 1.141 136 I CA 0.163 61.594 61.300 0.218 0.000 1.364 136 I CB 0.319 38.467 38.000 0.247 0.000 1.447 136 I HN 0.508 nan 8.210 nan 0.000 0.571 137 S N 5.764 121.576 115.700 0.188 0.000 2.852 137 S HA -0.126 4.343 4.470 -0.000 0.000 0.242 137 S C 0.150 174.734 174.600 -0.028 0.000 1.477 137 S CA 0.387 58.644 58.200 0.095 0.000 1.126 137 S CB -0.054 63.197 63.200 0.084 0.000 0.699 137 S HN 0.852 nan 8.310 nan 0.000 0.437 138 D N 0.752 121.110 120.400 -0.070 0.000 2.313 138 D HA 0.496 5.136 4.640 -0.000 0.000 0.247 138 D C -0.222 176.052 176.300 -0.044 0.000 1.094 138 D CA -0.280 53.579 54.000 -0.235 0.000 0.925 138 D CB 0.587 41.324 40.800 -0.105 0.000 1.188 138 D HN 0.416 nan 8.370 nan 0.000 0.430 139 F N -1.692 118.401 119.950 0.238 0.000 3.559 139 F HA 0.731 5.258 4.527 -0.001 0.000 0.329 139 F C -1.723 174.370 175.800 0.489 0.000 1.128 139 F CA -1.782 56.400 58.000 0.305 0.000 0.859 139 F CB 1.189 40.416 39.000 0.377 0.000 1.590 139 F HN 0.375 nan 8.300 nan 0.000 0.504 140 F N 1.288 121.726 119.950 0.813 0.000 2.689 140 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 140 F C -3.097 173.018 175.800 0.525 0.000 1.068 140 F CA -1.293 57.081 58.000 0.623 0.000 1.023 140 F CB 1.897 41.111 39.000 0.357 0.000 1.264 140 F HN 0.429 nan 8.300 nan 0.000 0.474 141 P HA 0.225 nan 4.420 nan 0.000 0.276 141 P C -0.328 176.786 177.300 -0.311 0.000 1.252 141 P CA -0.133 62.795 63.100 -0.286 0.000 0.802 141 P CB 1.010 32.622 31.700 -0.147 0.000 1.035 142 G N 0.310 108.537 108.800 -0.954 0.000 2.563 142 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 142 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 142 G C -0.140 174.420 174.900 -0.567 0.000 0.874 142 G CA 0.295 44.684 45.100 -1.186 0.000 1.642 142 G HN 0.744 nan 8.290 nan 0.000 0.483 143 A N 1.133 123.709 122.820 -0.407 0.000 2.538 143 A HA 0.596 4.916 4.320 -0.000 0.000 0.306 143 A C -0.314 176.947 177.584 -0.540 0.000 0.999 143 A CA -0.003 51.816 52.037 -0.364 0.000 0.829 143 A CB 0.198 19.021 19.000 -0.294 0.000 1.143 143 A HN 2.065 nan 8.150 nan 0.000 0.378 144 V N -1.217 118.466 119.914 -0.385 0.000 3.157 144 V HA 1.046 5.165 4.120 -0.000 0.000 0.312 144 V C -0.299 175.686 176.094 -0.181 0.000 1.502 144 V CA -0.054 62.016 62.300 -0.384 0.000 0.997 144 V CB 1.026 32.559 31.823 -0.485 0.000 1.053 144 V HN 1.717 nan 8.190 nan 0.000 0.482 145 T N -0.765 113.715 114.554 -0.123 0.000 2.786 145 T HA 0.738 5.088 4.350 -0.000 0.000 0.316 145 T C -1.412 173.283 174.700 -0.009 0.000 1.503 145 T CA -0.283 61.791 62.100 -0.044 0.000 1.019 145 T CB 1.764 70.609 68.868 -0.038 0.000 1.415 145 T HN 1.121 nan 8.240 nan 0.000 0.496 146 V N 0.141 120.083 119.914 0.046 0.000 3.159 146 V HA 0.998 5.117 4.120 -0.000 0.000 0.308 146 V C -1.164 175.006 176.094 0.126 0.000 1.190 146 V CA -0.986 61.363 62.300 0.081 0.000 1.037 146 V CB 2.055 33.992 31.823 0.190 0.000 1.060 146 V HN 1.337 nan 8.190 nan 0.000 0.437 147 A N 1.493 124.382 122.820 0.116 0.000 2.512 147 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 147 A C -1.921 175.757 177.584 0.156 0.000 1.041 147 A CA -0.527 51.616 52.037 0.176 0.000 0.911 147 A CB 0.551 19.604 19.000 0.088 0.000 1.407 147 A HN 0.664 nan 8.150 nan 0.000 0.398 148 W N 2.099 123.437 121.300 0.064 0.000 2.448 148 W HA 0.718 5.378 4.660 -0.000 0.000 0.339 148 W C 0.505 177.087 176.519 0.105 0.000 1.124 148 W CA -0.142 57.259 57.345 0.094 0.000 1.262 148 W CB 1.474 30.997 29.460 0.105 0.000 1.251 148 W HN 0.746 nan 8.180 nan 0.000 0.597 149 K N 0.558 121.161 120.400 0.338 0.000 2.551 149 K HA 0.864 5.183 4.320 -0.000 0.000 0.269 149 K C -1.458 175.228 176.600 0.143 0.000 0.949 149 K CA -1.199 55.216 56.287 0.213 0.000 0.849 149 K CB 1.639 34.206 32.500 0.112 0.000 1.411 149 K HN 0.389 nan 8.250 nan 0.000 0.432 150 A N 2.676 125.507 122.820 0.018 0.000 2.280 150 A HA 0.456 4.776 4.320 -0.000 0.000 0.320 150 A C -0.042 177.478 177.584 -0.106 0.000 1.366 150 A CA -0.009 51.877 52.037 -0.252 0.000 0.938 150 A CB -0.317 18.522 19.000 -0.268 0.000 1.157 150 A HN 0.939 nan 8.150 nan 0.000 0.536 151 D N 2.044 122.376 120.400 -0.115 0.000 4.376 151 D HA -0.244 4.395 4.640 -0.000 0.000 0.184 151 D C 1.191 177.478 176.300 -0.022 0.000 0.937 151 D CA 2.505 56.472 54.000 -0.056 0.000 2.091 151 D CB -1.330 39.443 40.800 -0.045 0.000 1.128 151 D HN 1.015 nan 8.370 nan 0.000 0.422 152 G N 0.296 109.091 108.800 -0.008 0.000 2.512 152 G HA2 0.478 4.437 3.960 -0.000 0.000 0.193 152 G HA3 0.478 4.437 3.960 -0.000 0.000 0.193 152 G C 0.183 175.095 174.900 0.020 0.000 1.278 152 G CA 0.876 45.979 45.100 0.005 0.000 0.722 152 G HN 0.729 nan 8.290 nan 0.000 0.925 153 A N 3.118 125.952 122.820 0.023 0.000 2.410 153 A HA 0.602 4.921 4.320 -0.000 0.000 0.292 153 A C -2.110 175.511 177.584 0.061 0.000 1.232 153 A CA -1.083 50.977 52.037 0.039 0.000 0.893 153 A CB -0.146 18.877 19.000 0.039 0.000 1.131 153 A HN 0.182 nan 8.150 nan 0.000 0.530 154 P HA 0.171 nan 4.420 nan 0.000 0.271 154 P C 0.155 177.524 177.300 0.115 0.000 1.220 154 P CA 0.096 63.260 63.100 0.107 0.000 0.768 154 P CB 0.919 32.676 31.700 0.096 0.000 0.848 155 V N 1.179 121.187 119.914 0.156 0.000 2.614 155 V HA 0.195 4.315 4.120 -0.000 0.000 0.291 155 V C 1.084 177.240 176.094 0.103 0.000 1.049 155 V CA -0.378 62.001 62.300 0.132 0.000 1.038 155 V CB -0.191 31.730 31.823 0.164 0.000 0.980 155 V HN 0.288 nan 8.190 nan 0.000 0.481 156 K N 4.037 124.478 120.400 0.068 0.000 3.017 156 K HA 0.475 4.795 4.320 -0.000 0.000 0.359 156 K C 1.278 177.896 176.600 0.030 0.000 1.033 156 K CA 0.847 57.163 56.287 0.048 0.000 1.190 156 K CB -0.770 31.750 32.500 0.034 0.000 1.083 156 K HN 1.089 nan 8.250 nan 0.000 0.470 157 A N -0.711 122.116 122.820 0.011 0.000 2.199 157 A HA 0.335 4.655 4.320 -0.000 0.000 0.300 157 A C 1.398 178.956 177.584 -0.043 0.000 1.308 157 A CA 0.956 52.986 52.037 -0.012 0.000 0.886 157 A CB -1.380 17.611 19.000 -0.014 0.000 1.139 157 A HN 0.936 nan 8.150 nan 0.000 0.513 158 G N -3.305 105.456 108.800 -0.066 0.000 2.179 158 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.260 158 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.260 158 G C 0.503 175.298 174.900 -0.174 0.000 0.977 158 G CA 0.828 45.865 45.100 -0.105 0.000 0.641 158 G HN 2.026 nan 8.290 nan 0.000 0.533 159 V N 1.323 121.139 119.914 -0.163 0.000 2.370 159 V HA 0.606 4.726 4.120 -0.000 0.000 0.279 159 V C 0.556 176.584 176.094 -0.110 0.000 1.280 159 V CA -0.072 62.078 62.300 -0.251 0.000 1.392 159 V CB 0.470 32.148 31.823 -0.241 0.000 1.464 159 V HN 0.390 nan 8.190 nan 0.000 0.525 160 E N 2.261 122.405 120.200 -0.095 0.000 2.415 160 E HA 0.238 4.587 4.350 -0.000 0.000 0.263 160 E C -0.099 176.518 176.600 0.029 0.000 0.995 160 E CA 0.684 57.059 56.400 -0.041 0.000 0.915 160 E CB 0.670 30.321 29.700 -0.081 0.000 0.951 160 E HN 0.633 nan 8.360 nan 0.000 0.449 161 T N 3.925 118.519 114.554 0.068 0.000 2.848 161 T HA 0.334 4.683 4.350 -0.000 0.000 0.285 161 T C -0.510 174.257 174.700 0.112 0.000 0.995 161 T CA -0.653 61.531 62.100 0.140 0.000 0.970 161 T CB 1.192 70.159 68.868 0.164 0.000 0.976 161 T HN 0.609 nan 8.240 nan 0.000 0.441 162 T N 1.301 115.943 114.554 0.147 0.000 2.900 162 T HA 0.341 4.691 4.350 -0.000 0.000 0.307 162 T C 0.359 175.123 174.700 0.107 0.000 1.065 162 T CA -0.859 61.309 62.100 0.113 0.000 1.105 162 T CB 0.423 69.376 68.868 0.141 0.000 0.979 162 T HN 0.546 nan 8.240 nan 0.000 0.544 163 K N 1.483 121.933 120.400 0.083 0.000 2.107 163 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 163 K C -2.889 173.778 176.600 0.111 0.000 1.012 163 K CA -2.042 54.292 56.287 0.077 0.000 0.920 163 K CB -0.766 31.766 32.500 0.053 0.000 1.033 163 K HN 0.348 nan 8.250 nan 0.000 0.478 164 P HA 0.081 nan 4.420 nan 0.000 0.271 164 P C -0.936 176.481 177.300 0.196 0.000 1.233 164 P CA -0.105 63.111 63.100 0.193 0.000 0.795 164 P CB 0.429 32.197 31.700 0.113 0.000 0.936 165 S N -0.845 115.017 115.700 0.270 0.000 2.582 165 S HA 0.214 4.683 4.470 -0.000 0.000 0.287 165 S C -0.891 173.791 174.600 0.136 0.000 1.146 165 S CA -0.915 57.410 58.200 0.208 0.000 0.941 165 S CB 1.006 64.266 63.200 0.099 0.000 1.115 165 S HN 0.399 nan 8.310 nan 0.000 0.458 166 K N 1.995 122.403 120.400 0.013 0.000 2.319 166 K HA 0.275 4.594 4.320 -0.000 0.000 0.265 166 K C -0.072 176.388 176.600 -0.233 0.000 1.000 166 K CA 0.161 56.201 56.287 -0.412 0.000 0.943 166 K CB 0.493 32.724 32.500 -0.448 0.000 0.950 166 K HN 0.640 nan 8.250 nan 0.000 0.485 167 Q N 0.501 120.139 119.800 -0.270 0.000 2.990 167 Q HA 0.223 4.562 4.340 -0.000 0.000 0.255 167 Q C 0.926 176.851 176.000 -0.125 0.000 1.040 167 Q CA -0.862 54.849 55.803 -0.153 0.000 0.897 167 Q CB 1.441 30.097 28.738 -0.136 0.000 1.429 167 Q HN 0.637 nan 8.270 nan 0.000 0.497 168 S N 0.318 115.971 115.700 -0.079 0.000 2.406 168 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 168 S C 1.215 175.783 174.600 -0.053 0.000 1.020 168 S CA 1.030 59.198 58.200 -0.054 0.000 0.965 168 S CB -0.329 62.850 63.200 -0.035 0.000 0.798 168 S HN 0.465 nan 8.310 nan 0.000 0.488 169 N N 1.871 120.535 118.700 -0.059 0.000 2.513 169 N HA -0.065 4.675 4.740 -0.000 0.000 0.187 169 N C -0.111 175.378 175.510 -0.034 0.000 1.056 169 N CA 0.416 53.442 53.050 -0.039 0.000 0.907 169 N CB -0.143 38.321 38.487 -0.038 0.000 0.954 169 N HN 0.303 nan 8.380 nan 0.000 0.445 170 N N -0.339 118.304 118.700 -0.095 0.000 2.857 170 N HA -0.148 4.592 4.740 -0.000 0.000 0.242 170 N C -0.839 174.585 175.510 -0.143 0.000 0.983 170 N CA 1.264 54.244 53.050 -0.117 0.000 0.934 170 N CB -0.625 37.881 38.487 0.032 0.000 1.115 170 N HN 0.323 nan 8.380 nan 0.000 0.593 171 K N 0.797 121.138 120.400 -0.098 0.000 2.118 171 K HA 0.333 4.652 4.320 -0.000 0.000 0.267 171 K C 0.458 176.878 176.600 -0.300 0.000 0.991 171 K CA -0.264 56.029 56.287 0.010 0.000 0.916 171 K CB 0.541 33.065 32.500 0.040 0.000 1.041 171 K HN 0.027 nan 8.250 nan 0.000 0.455 172 Y N -0.126 120.019 120.300 -0.258 0.000 2.418 172 Y HA 0.521 5.071 4.550 -0.001 0.000 0.327 172 Y C 0.440 175.819 175.900 -0.868 0.000 1.309 172 Y CA -0.624 57.219 58.100 -0.427 0.000 1.423 172 Y CB 1.055 39.402 38.460 -0.188 0.000 1.423 172 Y HN 0.635 nan 8.280 nan 0.000 0.532 173 A N -0.312 122.279 122.820 -0.382 0.000 2.577 173 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 173 A C -1.374 176.233 177.584 0.039 0.000 1.060 173 A CA 0.060 51.920 52.037 -0.295 0.000 0.697 173 A CB 0.908 19.807 19.000 -0.168 0.000 1.281 173 A HN 1.117 nan 8.150 nan 0.000 0.402 174 A N 0.485 123.411 122.820 0.177 0.000 2.765 174 A HA 1.060 5.379 4.320 -0.000 0.000 0.305 174 A C -0.094 177.608 177.584 0.196 0.000 1.229 174 A CA 0.190 52.354 52.037 0.211 0.000 0.653 174 A CB 0.642 19.809 19.000 0.277 0.000 1.375 174 A HN 2.723 nan 8.150 nan 0.000 0.540 175 S N -1.614 114.206 115.700 0.200 0.000 2.655 175 S HA 0.778 5.247 4.470 -0.000 0.000 0.266 175 S C -0.867 173.876 174.600 0.239 0.000 1.149 175 S CA 0.192 58.500 58.200 0.180 0.000 0.818 175 S CB 0.807 64.079 63.200 0.120 0.000 1.130 175 S HN 2.263 nan 8.310 nan 0.000 0.476 176 S N -0.120 115.723 115.700 0.238 0.000 2.535 176 S HA 0.747 5.217 4.470 -0.000 0.000 0.272 176 S C -2.225 172.566 174.600 0.319 0.000 1.149 176 S CA -0.558 57.875 58.200 0.387 0.000 0.888 176 S CB 0.782 64.289 63.200 0.511 0.000 1.110 176 S HN 0.656 nan 8.310 nan 0.000 0.463 177 Y N 1.883 122.186 120.300 0.006 0.000 2.587 177 Y HA 0.844 5.394 4.550 -0.000 0.000 0.337 177 Y C -0.400 175.082 175.900 -0.697 0.000 1.065 177 Y CA -1.271 56.695 58.100 -0.224 0.000 1.126 177 Y CB 1.423 39.789 38.460 -0.156 0.000 1.279 177 Y HN 0.588 nan 8.280 nan 0.000 0.489 178 L N 0.181 121.005 121.223 -0.666 0.000 2.476 178 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 178 L C 0.115 176.741 176.870 -0.407 0.000 0.965 178 L CA -0.090 54.268 54.840 -0.804 0.000 0.845 178 L CB 1.788 43.032 42.059 -1.359 0.000 1.259 178 L HN 0.661 nan 8.230 nan 0.000 0.403 179 S N 4.201 119.731 115.700 -0.283 0.000 2.350 179 S HA 0.312 4.782 4.470 -0.000 0.000 0.193 179 S C -0.161 174.327 174.600 -0.187 0.000 1.322 179 S CA 0.819 58.907 58.200 -0.187 0.000 2.111 179 S CB -0.490 62.626 63.200 -0.139 0.000 0.690 179 S HN 0.677 nan 8.310 nan 0.000 0.359 180 L N 0.751 121.887 121.223 -0.144 0.000 0.809 180 L HA -0.144 4.196 4.340 -0.000 0.000 0.364 180 L C 0.314 177.135 176.870 -0.081 0.000 1.004 180 L CA -0.200 54.568 54.840 -0.120 0.000 1.222 180 L CB -1.836 40.094 42.059 -0.214 0.000 0.271 180 L HN 0.678 nan 8.230 nan 0.000 0.176 181 T N -0.396 114.143 114.554 -0.026 0.000 2.810 181 T HA 0.470 4.819 4.350 -0.000 0.000 0.277 181 T C -1.273 173.460 174.700 0.055 0.000 0.973 181 T CA -0.690 61.413 62.100 0.005 0.000 0.949 181 T CB 1.467 70.347 68.868 0.021 0.000 1.075 181 T HN 0.599 nan 8.240 nan 0.000 0.537 182 P HA -0.028 nan 4.420 nan 0.000 0.218 182 P C 1.001 178.417 177.300 0.194 0.000 1.152 182 P CA 1.060 64.260 63.100 0.167 0.000 0.826 182 P CB 0.015 31.795 31.700 0.134 0.000 0.790 183 E N -0.134 120.144 120.200 0.130 0.000 2.463 183 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 183 E C 1.946 178.640 176.600 0.156 0.000 1.045 183 E CA 0.694 57.168 56.400 0.123 0.000 0.872 183 E CB -0.202 29.552 29.700 0.089 0.000 0.797 183 E HN 0.532 nan 8.360 nan 0.000 0.538 184 Q N -1.249 118.654 119.800 0.171 0.000 2.394 184 Q HA -0.037 4.303 4.340 -0.000 0.000 0.218 184 Q C 1.533 177.718 176.000 0.307 0.000 0.907 184 Q CA 0.233 56.145 55.803 0.182 0.000 0.919 184 Q CB -0.002 28.784 28.738 0.080 0.000 1.051 184 Q HN 0.309 nan 8.270 nan 0.000 0.538 185 W N 2.465 123.828 121.300 0.104 0.000 2.452 185 W HA 0.022 4.681 4.660 -0.000 0.000 0.313 185 W C 1.350 177.988 176.519 0.199 0.000 1.176 185 W CA 1.071 58.511 57.345 0.158 0.000 1.350 185 W CB 0.133 29.607 29.460 0.024 0.000 1.148 185 W HN -0.206 nan 8.180 nan 0.000 0.498 186 K N 0.622 121.026 120.400 0.007 0.000 2.520 186 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 186 K C 1.789 178.311 176.600 -0.129 0.000 1.043 186 K CA 1.171 57.311 56.287 -0.246 0.000 0.944 186 K CB -0.031 32.450 32.500 -0.032 0.000 0.770 186 K HN 0.100 nan 8.250 nan 0.000 0.480 187 S N -0.404 115.312 115.700 0.027 0.000 2.500 187 S HA 0.042 4.512 4.470 -0.000 0.000 0.174 187 S C 0.415 175.058 174.600 0.071 0.000 0.857 187 S CA -0.183 58.063 58.200 0.077 0.000 0.905 187 S CB -0.249 63.072 63.200 0.202 0.000 0.819 187 S HN 0.257 nan 8.310 nan 0.000 0.557 188 H N 1.431 120.500 119.070 -0.003 0.000 3.089 188 H HA 0.030 4.585 4.556 -0.000 0.000 0.369 188 H C 0.763 176.026 175.328 -0.109 0.000 1.289 188 H CA 0.849 56.858 56.048 -0.066 0.000 1.399 188 H CB 0.201 29.885 29.762 -0.130 0.000 1.337 188 H HN 0.173 nan 8.280 nan 0.000 0.598 189 R N 1.357 121.839 120.500 -0.030 0.000 3.171 189 R HA 0.188 4.528 4.340 -0.000 0.000 0.241 189 R C -0.965 175.306 176.300 -0.048 0.000 1.421 189 R CA 0.051 56.119 56.100 -0.052 0.000 1.444 189 R CB -0.487 29.776 30.300 -0.062 0.000 1.247 189 R HN 0.816 nan 8.270 nan 0.000 0.636 190 S N 0.804 116.512 115.700 0.013 0.000 3.278 190 S HA -0.220 4.250 4.470 -0.000 0.000 0.857 190 S C -0.934 173.697 174.600 0.051 0.000 1.108 190 S CA 0.264 58.538 58.200 0.123 0.000 1.109 190 S CB -0.560 62.691 63.200 0.084 0.000 0.774 190 S HN 0.526 nan 8.310 nan 0.000 0.261 191 Y N 0.731 121.147 120.300 0.192 0.000 2.568 191 Y HA 0.743 5.293 4.550 -0.000 0.000 0.327 191 Y C 0.828 176.793 175.900 0.109 0.000 1.163 191 Y CA -0.846 57.370 58.100 0.192 0.000 1.219 191 Y CB 1.923 40.562 38.460 0.298 0.000 1.308 191 Y HN 0.700 nan 8.280 nan 0.000 0.503 192 S N -0.090 115.741 115.700 0.217 0.000 2.540 192 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 192 S C -1.681 172.747 174.600 -0.286 0.000 1.123 192 S CA -0.766 57.423 58.200 -0.018 0.000 0.907 192 S CB 1.543 64.733 63.200 -0.017 0.000 1.081 192 S HN 0.746 nan 8.310 nan 0.000 0.476 193 c N 3.823 122.111 118.600 -0.521 0.000 2.258 193 c HA 0.503 5.073 4.570 -0.000 0.000 0.321 193 c C -0.401 173.429 174.090 -0.433 0.000 1.168 193 c CA -0.301 55.495 56.329 -0.889 0.000 1.531 193 c CB -1.122 40.719 42.510 -1.115 0.000 2.095 193 c HN 0.889 nan 8.230 nan 0.000 0.449 194 Q N 4.567 124.178 119.800 -0.316 0.000 2.368 194 Q HA 0.498 4.838 4.340 -0.000 0.000 0.256 194 Q C -0.229 175.701 176.000 -0.116 0.000 0.980 194 Q CA -0.352 55.356 55.803 -0.158 0.000 0.887 194 Q CB 1.794 30.478 28.738 -0.090 0.000 1.221 194 Q HN 0.683 nan 8.270 nan 0.000 0.458 195 V N 1.721 121.579 119.914 -0.093 0.000 3.134 195 V HA 0.458 4.578 4.120 -0.000 0.000 0.313 195 V C 0.232 176.295 176.094 -0.051 0.000 1.069 195 V CA -0.361 61.901 62.300 -0.064 0.000 1.048 195 V CB 1.941 33.734 31.823 -0.050 0.000 1.119 195 V HN 0.754 nan 8.190 nan 0.000 0.461 196 T N 1.540 116.056 114.554 -0.063 0.000 3.313 196 T HA 0.194 4.544 4.350 -0.000 0.000 0.333 196 T C -0.933 173.725 174.700 -0.070 0.000 0.904 196 T CA -0.271 61.800 62.100 -0.047 0.000 1.079 196 T CB -0.244 68.600 68.868 -0.040 0.000 1.017 196 T HN 0.694 nan 8.240 nan 0.000 0.471 197 H N 3.398 122.387 119.070 -0.136 0.000 2.746 197 H HA 0.236 4.792 4.556 -0.000 0.000 0.269 197 H C 0.162 175.437 175.328 -0.088 0.000 1.248 197 H CA -0.213 55.734 56.048 -0.169 0.000 1.258 197 H CB 0.091 29.730 29.762 -0.204 0.000 1.441 197 H HN 0.758 nan 8.280 nan 0.000 0.508 198 E N 3.142 123.407 120.200 0.109 0.000 2.369 198 E HA -0.279 4.070 4.350 -0.000 0.000 0.165 198 E C 0.921 177.561 176.600 0.066 0.000 1.622 198 E CA 0.747 57.206 56.400 0.098 0.000 0.660 198 E CB -1.033 28.770 29.700 0.172 0.000 1.085 198 E HN 1.178 nan 8.360 nan 0.000 0.346 199 G N 0.735 109.553 108.800 0.031 0.000 4.677 199 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.215 199 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.215 199 G C 0.243 175.151 174.900 0.013 0.000 1.506 199 G CA -0.052 45.059 45.100 0.019 0.000 1.016 199 G HN 0.613 nan 8.290 nan 0.000 0.653 200 S N 2.135 117.845 115.700 0.016 0.000 2.629 200 S HA 0.392 4.862 4.470 -0.000 0.000 0.302 200 S C 0.630 175.232 174.600 0.004 0.000 1.244 200 S CA 0.925 59.129 58.200 0.007 0.000 1.098 200 S CB 0.927 64.129 63.200 0.002 0.000 0.858 200 S HN 0.682 nan 8.310 nan 0.000 0.502 201 T N 3.762 118.313 114.554 -0.005 0.000 3.591 201 T HA 0.140 4.490 4.350 -0.000 0.000 0.232 201 T C 0.483 175.171 174.700 -0.020 0.000 1.116 201 T CA -0.365 61.726 62.100 -0.014 0.000 1.063 201 T CB -0.605 68.254 68.868 -0.015 0.000 1.227 201 T HN 0.396 nan 8.240 nan 0.000 0.685 202 V N 3.811 123.716 119.914 -0.015 0.000 2.584 202 V HA 0.073 4.193 4.120 -0.000 0.000 0.303 202 V C 0.575 176.648 176.094 -0.035 0.000 1.035 202 V CA 0.295 62.585 62.300 -0.016 0.000 1.172 202 V CB -0.491 31.332 31.823 -0.001 0.000 0.896 202 V HN 0.793 nan 8.190 nan 0.000 0.486 203 E N 4.524 124.698 120.200 -0.042 0.000 2.372 203 E HA 0.747 5.096 4.350 -0.000 0.000 0.279 203 E C -1.434 175.127 176.600 -0.065 0.000 0.946 203 E CA -1.228 55.131 56.400 -0.069 0.000 0.769 203 E CB 2.438 32.093 29.700 -0.075 0.000 1.230 203 E HN 0.510 nan 8.360 nan 0.000 0.442 204 K N 0.640 120.987 120.400 -0.088 0.000 2.349 204 K HA 0.700 5.020 4.320 -0.000 0.000 0.243 204 K C -1.008 175.543 176.600 -0.082 0.000 1.058 204 K CA -0.990 55.253 56.287 -0.074 0.000 0.871 204 K CB 2.416 34.872 32.500 -0.074 0.000 1.337 204 K HN 0.612 nan 8.250 nan 0.000 0.469 205 T N 0.401 114.924 114.554 -0.051 0.000 2.868 205 T HA 0.443 4.793 4.350 -0.000 0.000 0.306 205 T C -1.302 173.408 174.700 0.018 0.000 1.224 205 T CA -0.853 61.238 62.100 -0.016 0.000 1.012 205 T CB 1.782 70.653 68.868 0.006 0.000 1.221 205 T HN 0.435 nan 8.240 nan 0.000 0.499 206 V N -1.046 118.918 119.914 0.084 0.000 2.914 206 V HA 1.069 5.189 4.120 -0.000 0.000 0.314 206 V C -0.464 175.757 176.094 0.213 0.000 1.084 206 V CA -1.137 61.245 62.300 0.136 0.000 0.963 206 V CB 1.283 33.207 31.823 0.167 0.000 1.025 206 V HN 1.233 nan 8.190 nan 0.000 0.432 207 A N 3.267 126.212 122.820 0.208 0.000 2.430 207 A HA 0.959 5.278 4.320 -0.000 0.000 0.300 207 A C -2.175 175.520 177.584 0.185 0.000 1.124 207 A CA -1.842 50.300 52.037 0.175 0.000 0.766 207 A CB 1.700 20.748 19.000 0.079 0.000 1.328 207 A HN 0.738 nan 8.150 nan 0.000 0.424 208 P HA -0.017 nan 4.420 nan 0.000 0.251 208 P C 0.518 177.725 177.300 -0.156 0.000 1.251 208 P CA 0.641 63.525 63.100 -0.360 0.000 0.763 208 P CB -1.031 30.356 31.700 -0.522 0.000 1.067 209 T N -1.846 112.710 114.554 0.003 0.000 2.871 209 T HA 0.029 4.378 4.350 -0.000 0.000 0.296 209 T C 0.568 175.308 174.700 0.066 0.000 0.998 209 T CA -0.205 61.909 62.100 0.024 0.000 1.162 209 T CB 0.659 69.554 68.868 0.045 0.000 0.947 209 T HN -0.169 nan 8.240 nan 0.000 0.536 210 E N 1.809 122.034 120.200 0.041 0.000 2.351 210 E HA 0.304 4.654 4.350 -0.000 0.000 0.236 210 E C 0.111 176.752 176.600 0.069 0.000 1.341 210 E CA -0.288 56.154 56.400 0.070 0.000 1.579 210 E CB -1.200 28.526 29.700 0.043 0.000 1.393 210 E HN 0.872 nan 8.360 nan 0.000 0.438 211 C N 0.000 119.344 119.300 0.073 0.000 2.653 211 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 211 C CA 0.000 59.052 59.018 0.057 0.000 1.963 211 C CB 0.000 27.762 27.740 0.037 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568