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 1yac_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPYVRLDKN DAAVLLVDHQ AGLLSLVRDI EPDKFKNNVL ALGDLAKYFN DATA SEQUENCE LPTILTTSAE TGPNGPLVPE LKAQFPDAPY IARPGNINAW DNEDFVKAVK DATA SEQUENCE ATGKKQLIIA GVVTEVCVAF PALSAIEEGF DVFVVTDASG TFNEITRHSA DATA SEQUENCE WDRMSQAGAQ LMTWFGVACE LHRDWRNDIA GLATLFSNHI PDYRNLMTSY DATA SEQUENCE DTLT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 K N 2.575 122.980 120.400 0.009 0.000 2.379 3 K HA 0.454 4.774 4.320 0.001 0.000 0.284 3 K C -2.466 174.155 176.600 0.035 0.000 1.044 3 K CA -1.058 55.237 56.287 0.013 0.000 0.974 3 K CB 0.202 32.704 32.500 0.004 0.000 0.962 3 K HN 0.240 nan 8.250 nan 0.000 0.474 4 P HA -0.027 nan 4.420 nan 0.000 0.275 4 P C -0.956 176.428 177.300 0.140 0.000 1.228 4 P CA -0.349 62.796 63.100 0.075 0.000 0.786 4 P CB 0.250 31.978 31.700 0.046 0.000 0.927 5 Y N 3.463 123.766 120.300 0.005 0.000 2.585 5 Y HA 0.198 4.748 4.550 0.001 0.000 0.354 5 Y C -0.441 175.479 175.900 0.033 0.000 1.024 5 Y CA -1.263 56.845 58.100 0.014 0.000 1.321 5 Y CB -0.258 38.209 38.460 0.012 0.000 1.151 5 Y HN 0.009 nan 8.280 nan 0.000 0.525 6 V N 8.886 128.919 119.914 0.198 0.000 2.287 6 V HA 0.189 4.310 4.120 0.001 0.000 0.246 6 V C 0.320 176.501 176.094 0.146 0.000 1.165 6 V CA -0.230 62.128 62.300 0.097 0.000 1.088 6 V CB -0.976 30.893 31.823 0.078 0.000 1.242 6 V HN 0.670 nan 8.190 nan 0.000 0.497 7 R N 4.050 124.444 120.500 -0.176 0.000 2.536 7 R HA 0.677 5.018 4.340 0.001 0.000 0.279 7 R C -0.502 175.685 176.300 -0.188 0.000 1.001 7 R CA -0.960 54.994 56.100 -0.244 0.000 1.027 7 R CB 1.097 30.907 30.300 -0.816 0.000 1.096 7 R HN 0.385 nan 8.270 nan 0.000 0.502 8 L N 1.917 122.943 121.223 -0.329 0.000 2.540 8 L HA 0.007 4.348 4.340 0.001 0.000 0.276 8 L C 0.005 176.673 176.870 -0.336 0.000 1.212 8 L CA 0.466 55.000 54.840 -0.510 0.000 0.893 8 L CB 0.170 41.862 42.059 -0.612 0.000 1.138 8 L HN 0.703 nan 8.230 nan 0.000 0.491 9 D N 2.958 123.188 120.400 -0.284 0.000 2.481 9 D HA 0.112 4.753 4.640 0.001 0.000 0.246 9 D C 0.725 176.901 176.300 -0.206 0.000 1.109 9 D CA -0.713 53.163 54.000 -0.208 0.000 0.845 9 D CB 1.427 42.144 40.800 -0.140 0.000 1.160 9 D HN 0.513 nan 8.370 nan 0.000 0.534 10 K N 2.425 122.693 120.400 -0.220 0.000 2.442 10 K HA -0.095 4.225 4.320 0.001 0.000 0.199 10 K C 0.297 176.837 176.600 -0.100 0.000 1.044 10 K CA 1.131 57.304 56.287 -0.191 0.000 0.941 10 K CB -0.090 32.299 32.500 -0.184 0.000 0.759 10 K HN 0.220 nan 8.250 nan 0.000 0.472 11 N N -0.030 118.617 118.700 -0.088 0.000 2.236 11 N HA -0.011 4.730 4.740 0.001 0.000 0.196 11 N C -0.140 175.344 175.510 -0.044 0.000 1.114 11 N CA 0.148 53.166 53.050 -0.054 0.000 0.859 11 N CB 0.604 39.063 38.487 -0.048 0.000 0.982 11 N HN 0.148 nan 8.380 nan 0.000 0.493 12 D N 0.305 120.672 120.400 -0.055 0.000 2.673 12 D HA 0.327 4.968 4.640 0.001 0.000 0.278 12 D C -1.053 175.234 176.300 -0.020 0.000 1.393 12 D CA -0.120 53.864 54.000 -0.026 0.000 0.805 12 D CB 0.348 41.135 40.800 -0.021 0.000 1.110 12 D HN 0.131 nan 8.370 nan 0.000 0.476 13 A N 0.038 122.827 122.820 -0.050 0.000 2.386 13 A HA 0.882 5.203 4.320 0.001 0.000 0.311 13 A C -0.717 176.845 177.584 -0.037 0.000 1.068 13 A CA -0.445 51.556 52.037 -0.060 0.000 0.743 13 A CB 1.671 20.571 19.000 -0.167 0.000 1.258 13 A HN 0.190 nan 8.150 nan 0.000 0.429 14 A N 1.020 123.829 122.820 -0.019 0.000 2.380 14 A HA 0.774 5.095 4.320 0.001 0.000 0.315 14 A C -0.958 176.602 177.584 -0.039 0.000 1.101 14 A CA -0.532 51.486 52.037 -0.032 0.000 0.771 14 A CB 1.440 20.418 19.000 -0.036 0.000 1.287 14 A HN 1.221 nan 8.150 nan 0.000 0.436 15 V N 2.069 121.945 119.914 -0.062 0.000 2.417 15 V HA 0.412 4.533 4.120 0.001 0.000 0.291 15 V C -0.559 175.492 176.094 -0.072 0.000 1.024 15 V CA -0.259 62.005 62.300 -0.060 0.000 0.861 15 V CB 1.212 32.982 31.823 -0.088 0.000 0.985 15 V HN 0.683 nan 8.190 nan 0.000 0.436 16 L N 6.314 127.536 121.223 -0.002 0.000 2.294 16 L HA 0.566 4.907 4.340 0.001 0.000 0.283 16 L C -0.734 176.184 176.870 0.080 0.000 1.015 16 L CA -0.393 54.482 54.840 0.059 0.000 0.831 16 L CB 1.306 43.473 42.059 0.180 0.000 1.217 16 L HN 0.417 nan 8.230 nan 0.000 0.420 17 L N 4.965 126.218 121.223 0.050 0.000 2.277 17 L HA 0.434 4.775 4.340 0.001 0.000 0.284 17 L C -0.413 176.509 176.870 0.088 0.000 1.028 17 L CA -0.650 54.260 54.840 0.117 0.000 0.835 17 L CB 1.600 43.691 42.059 0.053 0.000 1.215 17 L HN 0.319 nan 8.230 nan 0.000 0.425 18 V N 2.448 122.367 119.914 0.008 0.000 2.333 18 V HA 0.230 4.351 4.120 0.001 0.000 0.274 18 V C -0.189 175.758 176.094 -0.245 0.000 1.028 18 V CA -0.498 61.734 62.300 -0.114 0.000 0.851 18 V CB 0.976 32.724 31.823 -0.126 0.000 1.000 18 V HN 0.794 nan 8.190 nan 0.000 0.456 19 D N 2.226 122.523 120.400 -0.171 0.000 2.800 19 D HA -0.207 4.434 4.640 0.001 0.000 0.232 19 D C 0.173 176.388 176.300 -0.142 0.000 1.137 19 D CA 0.883 54.792 54.000 -0.152 0.000 0.718 19 D CB -1.470 39.234 40.800 -0.160 0.000 1.084 19 D HN 0.895 nan 8.370 nan 0.000 0.432 20 H N 0.563 119.628 119.070 -0.009 0.000 2.998 20 H HA 0.264 4.821 4.556 0.001 0.000 0.241 20 H C 0.695 176.040 175.328 0.029 0.000 1.852 20 H CA 0.284 56.349 56.048 0.029 0.000 1.419 20 H CB 0.225 29.994 29.762 0.012 0.000 1.793 20 H HN 0.191 nan 8.280 nan 0.000 0.553 21 Q N 0.405 120.263 119.800 0.096 0.000 2.235 21 Q HA 0.442 4.783 4.340 0.001 0.000 0.256 21 Q C 1.018 177.062 176.000 0.074 0.000 0.951 21 Q CA -0.372 55.476 55.803 0.075 0.000 0.890 21 Q CB 1.925 30.687 28.738 0.039 0.000 1.279 21 Q HN 0.625 nan 8.270 nan 0.000 0.444 22 A N 2.068 124.930 122.820 0.070 0.000 1.917 22 A HA -0.216 4.105 4.320 0.001 0.000 0.219 22 A C 1.784 179.394 177.584 0.044 0.000 1.182 22 A CA 2.305 54.378 52.037 0.060 0.000 0.633 22 A CB -1.234 17.798 19.000 0.053 0.000 0.819 22 A HN 0.951 nan 8.150 nan 0.000 0.448 23 G N -0.531 108.290 108.800 0.034 0.000 2.404 23 G HA2 -0.079 3.881 3.960 0.001 0.000 0.214 23 G HA3 -0.079 3.881 3.960 0.001 0.000 0.214 23 G C 1.521 176.425 174.900 0.007 0.000 1.189 23 G CA 0.833 45.946 45.100 0.021 0.000 0.789 23 G HN 0.425 nan 8.290 nan 0.000 0.533 24 L N 0.269 121.491 121.223 -0.002 0.000 2.187 24 L HA -0.024 4.316 4.340 0.001 0.000 0.213 24 L C 2.761 179.601 176.870 -0.051 0.000 1.100 24 L CA 0.392 55.209 54.840 -0.038 0.000 0.765 24 L CB -0.343 41.685 42.059 -0.051 0.000 0.904 24 L HN 0.187 nan 8.230 nan 0.000 0.437 25 L N -0.383 120.846 121.223 0.009 0.000 2.275 25 L HA -0.150 4.191 4.340 0.001 0.000 0.215 25 L C 2.731 179.584 176.870 -0.028 0.000 1.119 25 L CA 1.199 56.057 54.840 0.029 0.000 0.790 25 L CB -0.478 41.659 42.059 0.130 0.000 0.919 25 L HN 0.412 nan 8.230 nan 0.000 0.443 26 S N -0.384 115.302 115.700 -0.023 0.000 2.481 26 S HA -0.065 4.406 4.470 0.001 0.000 0.231 26 S C 1.758 176.320 174.600 -0.064 0.000 0.996 26 S CA 0.514 58.698 58.200 -0.027 0.000 0.942 26 S CB -0.326 62.872 63.200 -0.003 0.000 0.768 26 S HN 0.432 nan 8.310 nan 0.000 0.520 27 L N 1.367 122.520 121.223 -0.115 0.000 2.418 27 L HA 0.198 4.539 4.340 0.001 0.000 0.218 27 L C 0.265 176.947 176.870 -0.314 0.000 1.125 27 L CA -0.006 54.721 54.840 -0.188 0.000 0.835 27 L CB -0.276 41.611 42.059 -0.288 0.000 0.953 27 L HN 0.183 nan 8.230 nan 0.000 0.454 28 V N 1.350 121.079 119.914 -0.309 0.000 2.421 28 V HA 0.037 4.158 4.120 0.001 0.000 0.271 28 V C 1.009 176.931 176.094 -0.287 0.000 1.031 28 V CA 0.477 62.535 62.300 -0.403 0.000 1.032 28 V CB 0.576 32.039 31.823 -0.600 0.000 1.009 28 V HN 0.385 nan 8.190 nan 0.000 0.477 29 R N 1.955 122.314 120.500 -0.236 0.000 2.541 29 R HA 0.080 4.421 4.340 0.001 0.000 0.332 29 R C 1.235 177.457 176.300 -0.131 0.000 0.951 29 R CA 0.144 56.161 56.100 -0.138 0.000 1.136 29 R CB 0.404 30.666 30.300 -0.064 0.000 1.449 29 R HN 0.858 nan 8.270 nan 0.000 0.531 30 D N 0.674 120.966 120.400 -0.181 0.000 2.289 30 D HA -0.044 4.597 4.640 0.001 0.000 0.207 30 D C 0.593 176.819 176.300 -0.124 0.000 0.966 30 D CA 0.679 54.584 54.000 -0.159 0.000 0.868 30 D CB 0.517 41.196 40.800 -0.202 0.000 0.943 30 D HN 0.150 nan 8.370 nan 0.000 0.514 31 I N 1.591 122.070 120.570 -0.151 0.000 2.466 31 I HA 0.143 4.314 4.170 0.001 0.000 0.289 31 I C -0.344 175.751 176.117 -0.037 0.000 1.026 31 I CA -1.314 59.958 61.300 -0.046 0.000 1.078 31 I CB 2.053 40.078 38.000 0.041 0.000 1.249 31 I HN -0.142 nan 8.210 nan 0.000 0.429 32 E N 8.442 128.660 120.200 0.031 0.000 2.415 32 E HA 0.087 4.438 4.350 0.001 0.000 0.262 32 E C -1.983 174.677 176.600 0.099 0.000 1.038 32 E CA -1.014 55.411 56.400 0.041 0.000 0.921 32 E CB 0.241 29.968 29.700 0.045 0.000 0.950 32 E HN 0.311 nan 8.360 nan 0.000 0.438 33 P HA -0.233 nan 4.420 nan 0.000 0.216 33 P C 0.175 177.565 177.300 0.151 0.000 1.153 33 P CA 1.494 64.675 63.100 0.136 0.000 0.858 33 P CB 0.158 31.908 31.700 0.085 0.000 0.789 34 D N 0.223 120.689 120.400 0.110 0.000 2.097 34 D HA -0.150 4.491 4.640 0.001 0.000 0.195 34 D C 2.076 178.447 176.300 0.118 0.000 0.989 34 D CA 1.193 55.251 54.000 0.096 0.000 0.827 34 D CB -0.493 40.351 40.800 0.074 0.000 0.966 34 D HN 0.315 nan 8.370 nan 0.000 0.456 35 K N -0.221 120.264 120.400 0.143 0.000 2.057 35 K HA -0.148 4.173 4.320 0.001 0.000 0.206 35 K C 2.153 178.876 176.600 0.204 0.000 1.050 35 K CA 0.648 57.036 56.287 0.169 0.000 0.935 35 K CB -0.257 32.347 32.500 0.173 0.000 0.715 35 K HN -0.037 nan 8.250 nan 0.000 0.439 36 F N 2.382 122.373 119.950 0.069 0.000 2.102 36 F HA -0.176 4.351 4.527 0.001 0.000 0.298 36 F C 2.306 178.127 175.800 0.036 0.000 1.105 36 F CA 1.809 59.846 58.000 0.063 0.000 1.239 36 F CB -0.260 38.772 39.000 0.052 0.000 0.991 36 F HN -0.010 nan 8.300 nan 0.000 0.474 37 K N 0.176 120.610 120.400 0.056 0.000 2.032 37 K HA -0.298 4.022 4.320 0.001 0.000 0.209 37 K C 2.086 178.620 176.600 -0.111 0.000 1.048 37 K CA 1.889 58.144 56.287 -0.053 0.000 0.927 37 K CB -0.562 31.958 32.500 0.033 0.000 0.712 37 K HN 0.294 nan 8.250 nan 0.000 0.441 38 N N 0.942 119.628 118.700 -0.025 0.000 2.104 38 N HA -0.173 4.568 4.740 0.001 0.000 0.190 38 N C 1.424 176.814 175.510 -0.199 0.000 1.024 38 N CA 1.897 54.948 53.050 0.001 0.000 0.853 38 N CB -0.186 38.366 38.487 0.108 0.000 1.008 38 N HN 0.251 nan 8.380 nan 0.000 0.424 39 N N -0.321 118.261 118.700 -0.198 0.000 2.142 39 N HA -0.077 4.664 4.740 0.001 0.000 0.186 39 N C 1.690 176.895 175.510 -0.508 0.000 1.023 39 N CA 0.919 53.775 53.050 -0.324 0.000 0.852 39 N CB -0.501 38.010 38.487 0.040 0.000 0.998 39 N HN 0.112 nan 8.380 nan 0.000 0.424 40 V N 1.574 121.169 119.914 -0.532 0.000 2.307 40 V HA -0.127 3.993 4.120 0.001 0.000 0.245 40 V C 2.294 178.114 176.094 -0.456 0.000 1.045 40 V CA 1.137 63.097 62.300 -0.568 0.000 1.024 40 V CB -0.510 30.892 31.823 -0.702 0.000 0.651 40 V HN 0.241 nan 8.190 nan 0.000 0.449 41 L N 0.023 121.009 121.223 -0.394 0.000 2.201 41 L HA -0.104 4.237 4.340 0.001 0.000 0.212 41 L C 2.677 179.199 176.870 -0.580 0.000 1.105 41 L CA 1.267 55.923 54.840 -0.306 0.000 0.775 41 L CB -0.780 41.219 42.059 -0.100 0.000 0.913 41 L HN 0.367 nan 8.230 nan 0.000 0.440 42 A N 0.210 122.374 122.820 -1.093 0.000 1.898 42 A HA -0.195 4.126 4.320 0.001 0.000 0.216 42 A C 2.197 179.292 177.584 -0.815 0.000 1.181 42 A CA 1.351 52.386 52.037 -1.670 0.000 0.620 42 A CB -0.561 16.905 19.000 -2.557 0.000 0.819 42 A HN 0.302 nan 8.150 nan 0.000 0.442 43 L N 0.247 121.143 121.223 -0.546 0.000 2.046 43 L HA -0.013 4.328 4.340 0.001 0.000 0.208 43 L C 2.369 179.194 176.870 -0.075 0.000 1.077 43 L CA 2.341 57.072 54.840 -0.181 0.000 0.747 43 L CB -1.130 40.856 42.059 -0.122 0.000 0.896 43 L HN 0.296 nan 8.230 nan 0.000 0.432 44 G N -1.204 107.540 108.800 -0.095 0.000 2.418 44 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 44 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 44 G C 1.267 176.259 174.900 0.154 0.000 1.158 44 G CA 0.866 46.052 45.100 0.143 0.000 0.771 44 G HN 0.413 nan 8.290 nan 0.000 0.545 45 D N 0.472 120.851 120.400 -0.035 0.000 2.117 45 D HA -0.107 4.534 4.640 0.001 0.000 0.197 45 D C 2.616 178.950 176.300 0.057 0.000 0.987 45 D CA 1.252 55.241 54.000 -0.019 0.000 0.829 45 D CB -0.348 40.424 40.800 -0.046 0.000 0.961 45 D HN 0.417 nan 8.370 nan 0.000 0.460 46 L N -0.776 120.492 121.223 0.074 0.000 2.156 46 L HA 0.164 4.505 4.340 0.001 0.000 0.208 46 L C 2.117 179.208 176.870 0.369 0.000 1.095 46 L CA 1.704 56.690 54.840 0.243 0.000 0.770 46 L CB -0.976 41.296 42.059 0.354 0.000 0.914 46 L HN -0.091 nan 8.230 nan 0.000 0.439 47 A N 0.489 123.484 122.820 0.291 0.000 1.902 47 A HA -0.208 4.113 4.320 0.001 0.000 0.217 47 A C 2.426 180.215 177.584 0.341 0.000 1.181 47 A CA 2.005 54.220 52.037 0.296 0.000 0.623 47 A CB -0.609 18.520 19.000 0.215 0.000 0.818 47 A HN 0.544 nan 8.150 nan 0.000 0.443 48 K N -1.542 119.062 120.400 0.339 0.000 2.025 48 K HA -0.172 4.149 4.320 0.001 0.000 0.207 48 K C 1.899 178.550 176.600 0.085 0.000 1.049 48 K CA 1.678 58.066 56.287 0.168 0.000 0.933 48 K CB -0.573 31.885 32.500 -0.070 0.000 0.714 48 K HN 0.435 nan 8.250 nan 0.000 0.438 49 Y N 0.142 120.400 120.300 -0.071 0.000 2.128 49 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 49 Y C 1.165 176.909 175.900 -0.261 0.000 1.154 49 Y CA 1.825 59.781 58.100 -0.239 0.000 1.149 49 Y CB -0.278 37.918 38.460 -0.439 0.000 0.976 49 Y HN 0.073 nan 8.280 nan 0.000 0.505 50 F N 1.055 120.964 119.950 -0.068 0.000 2.804 50 F HA 0.125 4.652 4.527 0.001 0.000 0.303 50 F C 0.782 176.521 175.800 -0.102 0.000 1.154 50 F CA 0.463 58.373 58.000 -0.150 0.000 1.401 50 F CB -0.900 38.090 39.000 -0.016 0.000 1.106 50 F HN 0.120 nan 8.300 nan 0.000 0.568 51 N N 1.260 119.995 118.700 0.059 0.000 2.727 51 N HA -0.216 4.525 4.740 0.001 0.000 0.249 51 N C -0.594 174.966 175.510 0.083 0.000 1.048 51 N CA 0.096 53.180 53.050 0.057 0.000 0.714 51 N CB -1.364 37.121 38.487 -0.002 0.000 0.959 51 N HN 0.283 nan 8.380 nan 0.000 0.544 52 L N 0.546 121.841 121.223 0.120 0.000 2.326 52 L HA 0.377 4.717 4.340 0.001 0.000 0.278 52 L C -1.863 175.033 176.870 0.045 0.000 1.092 52 L CA -1.652 53.228 54.840 0.067 0.000 0.810 52 L CB 0.389 42.481 42.059 0.055 0.000 1.153 52 L HN -0.226 nan 8.230 nan 0.000 0.439 53 P HA 0.063 nan 4.420 nan 0.000 0.267 53 P C -0.844 176.418 177.300 -0.063 0.000 1.209 53 P CA 0.244 63.338 63.100 -0.010 0.000 0.763 53 P CB 0.582 32.270 31.700 -0.020 0.000 0.816 54 T N 4.410 118.900 114.554 -0.107 0.000 2.841 54 T HA 0.591 4.942 4.350 0.001 0.000 0.283 54 T C 0.025 174.594 174.700 -0.218 0.000 1.000 54 T CA -0.347 61.601 62.100 -0.253 0.000 0.977 54 T CB 0.718 69.213 68.868 -0.622 0.000 0.979 54 T HN 0.148 nan 8.240 nan 0.000 0.446 55 I N 3.396 123.845 120.570 -0.201 0.000 2.389 55 I HA 0.418 4.589 4.170 0.001 0.000 0.288 55 I C -0.639 175.416 176.117 -0.102 0.000 0.999 55 I CA -0.777 60.436 61.300 -0.145 0.000 1.129 55 I CB 1.440 39.318 38.000 -0.204 0.000 1.288 55 I HN 0.317 nan 8.210 nan 0.000 0.444 56 L N 5.356 126.516 121.223 -0.106 0.000 2.322 56 L HA 0.685 5.025 4.340 0.001 0.000 0.279 56 L C 0.011 176.754 176.870 -0.210 0.000 1.036 56 L CA -0.328 54.411 54.840 -0.169 0.000 0.807 56 L CB 1.851 43.768 42.059 -0.237 0.000 1.226 56 L HN 0.529 nan 8.230 nan 0.000 0.433 57 T N 0.757 115.193 114.554 -0.197 0.000 2.923 57 T HA 0.652 5.003 4.350 0.001 0.000 0.311 57 T C -0.782 173.790 174.700 -0.212 0.000 1.183 57 T CA -0.358 61.635 62.100 -0.179 0.000 1.020 57 T CB 1.752 70.616 68.868 -0.006 0.000 1.165 57 T HN 0.811 nan 8.240 nan 0.000 0.482 58 T N -0.168 114.284 114.554 -0.171 0.000 2.901 58 T HA 0.764 5.114 4.350 0.001 0.000 0.293 58 T C -0.749 173.920 174.700 -0.053 0.000 1.084 58 T CA -0.862 61.182 62.100 -0.094 0.000 1.008 58 T CB 1.725 70.579 68.868 -0.024 0.000 1.170 58 T HN 0.596 nan 8.240 nan 0.000 0.509 59 S N 0.612 116.288 115.700 -0.039 0.000 2.552 59 S HA 0.540 5.011 4.470 0.001 0.000 0.314 59 S C 0.714 175.314 174.600 -0.001 0.000 1.099 59 S CA 0.164 58.347 58.200 -0.028 0.000 1.070 59 S CB -0.042 63.128 63.200 -0.050 0.000 0.998 59 S HN 2.260 nan 8.310 nan 0.000 0.474 60 A N 3.947 126.776 122.820 0.014 0.000 2.511 60 A HA -0.205 4.116 4.320 0.001 0.000 0.297 60 A C 1.255 178.857 177.584 0.030 0.000 1.476 60 A CA 1.531 53.582 52.037 0.023 0.000 0.757 60 A CB -2.251 16.759 19.000 0.017 0.000 1.072 60 A HN 1.119 nan 8.150 nan 0.000 0.413 61 E N -0.124 120.104 120.200 0.046 0.000 2.267 61 E HA -0.141 4.210 4.350 0.001 0.000 0.197 61 E C 0.844 177.474 176.600 0.050 0.000 0.998 61 E CA 1.342 57.777 56.400 0.058 0.000 0.830 61 E CB -0.685 29.074 29.700 0.098 0.000 0.751 61 E HN 1.105 nan 8.360 nan 0.000 0.491 62 T N -0.945 113.635 114.554 0.042 0.000 3.598 62 T HA 0.629 4.980 4.350 0.001 0.000 0.343 62 T C 0.119 174.835 174.700 0.027 0.000 1.697 62 T CA -0.319 61.801 62.100 0.033 0.000 1.247 62 T CB 0.885 69.771 68.868 0.030 0.000 1.210 62 T HN 0.331 nan 8.240 nan 0.000 0.820 63 G N 2.137 110.953 108.800 0.026 0.000 2.427 63 G HA2 0.469 4.430 3.960 0.001 0.000 0.306 63 G HA3 0.469 4.430 3.960 0.001 0.000 0.306 63 G C -2.439 172.475 174.900 0.022 0.000 1.280 63 G CA -0.934 44.179 45.100 0.022 0.000 0.837 63 G HN 0.039 nan 8.290 nan 0.000 0.482 64 P HA -0.081 nan 4.420 nan 0.000 0.217 64 P C 1.552 178.864 177.300 0.020 0.000 1.148 64 P CA 1.213 64.325 63.100 0.019 0.000 0.828 64 P CB 0.124 31.835 31.700 0.019 0.000 0.783 65 N N -0.631 118.080 118.700 0.018 0.000 2.137 65 N HA -0.052 4.689 4.740 0.001 0.000 0.190 65 N C 1.200 176.724 175.510 0.023 0.000 1.017 65 N CA 1.722 54.781 53.050 0.014 0.000 0.859 65 N CB -0.875 37.617 38.487 0.009 0.000 1.002 65 N HN 0.225 nan 8.380 nan 0.000 0.428 66 G N -0.117 108.701 108.800 0.031 0.000 2.795 66 G HA2 -0.180 3.781 3.960 0.001 0.000 0.664 66 G HA3 -0.180 3.781 3.960 0.001 0.000 0.664 66 G C -2.847 172.087 174.900 0.056 0.000 1.381 66 G CA -0.442 44.682 45.100 0.040 0.000 0.853 66 G HN 0.157 nan 8.290 nan 0.000 0.545 67 P HA 0.465 nan 4.420 nan 0.000 0.276 67 P C 0.170 177.534 177.300 0.107 0.000 1.252 67 P CA -0.660 62.497 63.100 0.094 0.000 0.802 67 P CB 1.035 32.784 31.700 0.081 0.000 1.035 68 L N 2.410 123.724 121.223 0.153 0.000 2.485 68 L HA 0.033 4.374 4.340 0.001 0.000 0.275 68 L C 0.247 177.190 176.870 0.123 0.000 1.207 68 L CA -0.087 54.838 54.840 0.142 0.000 0.855 68 L CB 0.166 42.341 42.059 0.193 0.000 1.114 68 L HN 0.214 nan 8.230 nan 0.000 0.485 69 V N 3.972 123.949 119.914 0.106 0.000 2.617 69 V HA 0.077 4.198 4.120 0.001 0.000 0.304 69 V C -1.588 174.554 176.094 0.081 0.000 1.040 69 V CA -0.809 61.539 62.300 0.081 0.000 1.149 69 V CB -0.188 31.671 31.823 0.061 0.000 0.914 69 V HN 0.868 nan 8.190 nan 0.000 0.487 70 P HA -0.185 nan 4.420 nan 0.000 0.218 70 P C 1.458 178.789 177.300 0.052 0.000 1.154 70 P CA 1.953 65.088 63.100 0.058 0.000 0.872 70 P CB 0.196 31.919 31.700 0.038 0.000 0.790 71 E N -0.828 119.393 120.200 0.035 0.000 2.085 71 E HA -0.151 4.200 4.350 0.001 0.000 0.194 71 E C 1.999 178.626 176.600 0.044 0.000 0.994 71 E CA 1.009 57.420 56.400 0.018 0.000 0.801 71 E CB -0.924 28.774 29.700 -0.003 0.000 0.743 71 E HN 0.242 nan 8.360 nan 0.000 0.453 72 L N 0.501 121.778 121.223 0.090 0.000 2.056 72 L HA -0.141 4.200 4.340 0.001 0.000 0.207 72 L C 2.499 179.525 176.870 0.259 0.000 1.078 72 L CA 1.149 56.109 54.840 0.200 0.000 0.749 72 L CB -0.373 41.780 42.059 0.157 0.000 0.901 72 L HN 0.071 nan 8.230 nan 0.000 0.433 73 K N 0.546 121.066 120.400 0.199 0.000 2.026 73 K HA -0.194 4.127 4.320 0.001 0.000 0.208 73 K C 2.149 178.828 176.600 0.132 0.000 1.048 73 K CA 1.492 57.908 56.287 0.216 0.000 0.929 73 K CB -0.105 32.506 32.500 0.184 0.000 0.713 73 K HN 0.258 nan 8.250 nan 0.000 0.439 74 A N 0.786 123.645 122.820 0.065 0.000 1.969 74 A HA -0.211 4.110 4.320 0.001 0.000 0.218 74 A C 2.017 179.564 177.584 -0.062 0.000 1.169 74 A CA 1.597 53.637 52.037 0.005 0.000 0.635 74 A CB -0.484 18.511 19.000 -0.009 0.000 0.810 74 A HN 0.552 nan 8.150 nan 0.000 0.445 75 Q N -1.949 117.778 119.800 -0.121 0.000 2.245 75 Q HA 0.004 4.345 4.340 0.001 0.000 0.201 75 Q C -0.536 175.052 176.000 -0.686 0.000 0.955 75 Q CA 0.735 56.288 55.803 -0.417 0.000 0.870 75 Q CB 0.087 28.504 28.738 -0.536 0.000 0.945 75 Q HN 0.588 nan 8.270 nan 0.000 0.461 76 F N 0.646 120.615 119.950 0.032 0.000 2.530 76 F HA 0.330 4.858 4.527 0.001 0.000 0.318 76 F C -1.818 174.016 175.800 0.056 0.000 1.356 76 F CA -2.023 56.001 58.000 0.039 0.000 1.135 76 F CB 1.374 40.399 39.000 0.043 0.000 1.315 76 F HN 0.070 nan 8.300 nan 0.000 0.549 77 P HA -0.119 nan 4.420 nan 0.000 0.222 77 P C 0.327 177.686 177.300 0.097 0.000 1.147 77 P CA 1.418 64.572 63.100 0.090 0.000 0.790 77 P CB 0.493 32.211 31.700 0.031 0.000 0.780 78 D N -0.687 119.779 120.400 0.109 0.000 2.398 78 D HA 0.201 4.842 4.640 0.001 0.000 0.210 78 D C 0.907 177.273 176.300 0.110 0.000 1.094 78 D CA -0.054 53.999 54.000 0.090 0.000 0.839 78 D CB 0.307 41.145 40.800 0.063 0.000 0.963 78 D HN 0.119 nan 8.370 nan 0.000 0.506 79 A N 1.826 124.744 122.820 0.163 0.000 2.386 79 A HA 0.415 4.736 4.320 0.001 0.000 0.248 79 A C -2.198 175.454 177.584 0.114 0.000 1.082 79 A CA -0.858 51.256 52.037 0.128 0.000 0.789 79 A CB -0.080 19.000 19.000 0.134 0.000 1.025 79 A HN -0.127 nan 8.150 nan 0.000 0.490 80 P HA 0.156 nan 4.420 nan 0.000 0.268 80 P C -1.255 176.118 177.300 0.123 0.000 1.204 80 P CA 0.729 63.868 63.100 0.065 0.000 0.768 80 P CB 0.108 31.801 31.700 -0.012 0.000 0.842 81 Y N 4.283 124.601 120.300 0.030 0.000 2.426 81 Y HA 0.471 5.022 4.550 0.001 0.000 0.325 81 Y C -1.091 174.842 175.900 0.054 0.000 0.989 81 Y CA -1.073 57.056 58.100 0.049 0.000 1.284 81 Y CB 0.431 38.920 38.460 0.049 0.000 1.104 81 Y HN 0.164 nan 8.280 nan 0.000 0.481 82 I N 5.918 126.566 120.570 0.130 0.000 2.306 82 I HA 0.464 4.635 4.170 0.001 0.000 0.288 82 I C 0.113 176.302 176.117 0.120 0.000 1.036 82 I CA -0.313 61.082 61.300 0.158 0.000 1.221 82 I CB 1.317 39.419 38.000 0.169 0.000 1.385 82 I HN 0.740 nan 8.210 nan 0.000 0.472 83 A N 7.505 130.451 122.820 0.210 0.000 2.343 83 A HA 0.486 4.807 4.320 0.001 0.000 0.305 83 A C 0.309 177.945 177.584 0.087 0.000 1.308 83 A CA -0.589 51.550 52.037 0.170 0.000 0.949 83 A CB -0.154 18.981 19.000 0.224 0.000 1.148 83 A HN 0.645 nan 8.150 nan 0.000 0.545 84 R N 3.734 124.257 120.500 0.038 0.000 2.267 84 R HA 0.266 4.607 4.340 0.001 0.000 0.319 84 R C -2.011 174.301 176.300 0.021 0.000 1.067 84 R CA -1.450 54.660 56.100 0.017 0.000 0.936 84 R CB 0.728 31.012 30.300 -0.027 0.000 1.006 84 R HN 0.459 nan 8.270 nan 0.000 0.452 85 P HA 0.085 nan 4.420 nan 0.000 0.245 85 P C 0.605 177.916 177.300 0.019 0.000 1.206 85 P CA 0.562 63.677 63.100 0.025 0.000 0.781 85 P CB 0.728 32.444 31.700 0.027 0.000 0.994 86 G N -1.422 107.388 108.800 0.015 0.000 3.732 86 G HA2 -0.043 3.918 3.960 0.001 0.000 0.165 86 G HA3 -0.043 3.918 3.960 0.001 0.000 0.165 86 G C 0.018 174.929 174.900 0.018 0.000 1.337 86 G CA -0.322 44.788 45.100 0.017 0.000 0.830 86 G HN 0.161 nan 8.290 nan 0.000 0.771 87 N N 1.244 119.953 118.700 0.014 0.000 2.438 87 N HA 0.281 5.022 4.740 0.001 0.000 0.267 87 N C 1.370 176.887 175.510 0.012 0.000 1.222 87 N CA -0.242 52.820 53.050 0.020 0.000 0.930 87 N CB 1.229 39.726 38.487 0.015 0.000 1.083 87 N HN 0.174 nan 8.380 nan 0.000 0.476 88 I N 1.304 121.903 120.570 0.047 0.000 2.193 88 I HA -0.176 3.995 4.170 0.001 0.000 0.240 88 I C 1.008 177.161 176.117 0.062 0.000 1.084 88 I CA 0.695 62.028 61.300 0.054 0.000 1.365 88 I CB -0.164 37.904 38.000 0.113 0.000 1.064 88 I HN 0.560 nan 8.210 nan 0.000 0.410 89 N N 1.709 120.507 118.700 0.163 0.000 2.411 89 N HA 0.141 4.882 4.740 0.001 0.000 0.259 89 N C 0.702 176.232 175.510 0.034 0.000 1.103 89 N CA 0.406 53.572 53.050 0.193 0.000 0.954 89 N CB 1.472 40.134 38.487 0.293 0.000 1.085 89 N HN 0.195 nan 8.380 nan 0.000 0.485 90 A N 4.937 127.664 122.820 -0.154 0.000 2.032 90 A HA -0.160 4.161 4.320 0.001 0.000 0.221 90 A C 1.847 179.283 177.584 -0.246 0.000 1.165 90 A CA 0.765 52.499 52.037 -0.505 0.000 0.645 90 A CB -0.879 17.334 19.000 -1.312 0.000 0.807 90 A HN 0.896 nan 8.150 nan 0.000 0.453 91 W N 0.680 121.917 121.300 -0.105 0.000 2.525 91 W HA -0.108 4.552 4.660 0.001 0.000 0.259 91 W C 0.379 176.957 176.519 0.098 0.000 1.253 91 W CA 1.572 58.992 57.345 0.125 0.000 1.262 91 W CB -0.009 29.522 29.460 0.118 0.000 1.122 91 W HN 0.395 nan 8.180 nan 0.000 0.607 92 D N -0.428 120.083 120.400 0.184 0.000 2.347 92 D HA -0.075 4.566 4.640 0.001 0.000 0.213 92 D C 0.551 176.879 176.300 0.048 0.000 0.985 92 D CA 0.673 54.740 54.000 0.112 0.000 0.879 92 D CB -0.318 40.541 40.800 0.097 0.000 0.919 92 D HN 0.029 nan 8.370 nan 0.000 0.526 93 N N 1.575 120.292 118.700 0.029 0.000 2.422 93 N HA -0.017 4.724 4.740 0.001 0.000 0.264 93 N C 0.769 176.291 175.510 0.019 0.000 1.063 93 N CA 0.091 53.157 53.050 0.027 0.000 0.959 93 N CB 1.203 39.708 38.487 0.030 0.000 1.087 93 N HN 0.003 nan 8.380 nan 0.000 0.483 94 E N 2.333 122.534 120.200 0.001 0.000 2.085 94 E HA -0.196 4.155 4.350 0.001 0.000 0.194 94 E C 0.349 176.924 176.600 -0.040 0.000 0.994 94 E CA 1.277 57.658 56.400 -0.031 0.000 0.801 94 E CB 0.213 29.903 29.700 -0.016 0.000 0.743 94 E HN 0.618 nan 8.360 nan 0.000 0.453 95 D N 0.156 120.555 120.400 -0.001 0.000 2.117 95 D HA -0.148 4.493 4.640 0.001 0.000 0.197 95 D C 1.584 177.870 176.300 -0.024 0.000 0.987 95 D CA 0.673 54.670 54.000 -0.005 0.000 0.829 95 D CB -0.314 40.505 40.800 0.031 0.000 0.961 95 D HN 0.076 nan 8.370 nan 0.000 0.460 96 F N 1.262 121.132 119.950 -0.133 0.000 2.075 96 F HA -0.232 4.296 4.527 0.002 0.000 0.297 96 F C 2.218 177.835 175.800 -0.305 0.000 1.113 96 F CA 1.191 59.086 58.000 -0.175 0.000 1.218 96 F CB -0.353 38.558 39.000 -0.148 0.000 0.984 96 F HN -0.198 nan 8.300 nan 0.000 0.472 97 V N 0.629 120.345 119.914 -0.331 0.000 2.343 97 V HA -0.317 3.804 4.120 0.001 0.000 0.247 97 V C 2.335 178.156 176.094 -0.455 0.000 1.051 97 V CA 2.241 64.124 62.300 -0.696 0.000 1.036 97 V CB -0.793 30.580 31.823 -0.749 0.000 0.654 97 V HN 0.290 nan 8.190 nan 0.000 0.451 98 K N 0.264 120.502 120.400 -0.269 0.000 2.097 98 K HA -0.138 4.183 4.320 0.001 0.000 0.206 98 K C 2.325 178.814 176.600 -0.185 0.000 1.049 98 K CA 1.486 57.671 56.287 -0.171 0.000 0.933 98 K CB -0.413 32.025 32.500 -0.104 0.000 0.717 98 K HN 0.490 nan 8.250 nan 0.000 0.442 99 A N 0.954 123.627 122.820 -0.245 0.000 1.873 99 A HA -0.119 4.202 4.320 0.001 0.000 0.215 99 A C 2.370 179.781 177.584 -0.288 0.000 1.186 99 A CA 1.368 53.260 52.037 -0.241 0.000 0.616 99 A CB -0.682 18.159 19.000 -0.264 0.000 0.823 99 A HN 0.063 nan 8.150 nan 0.000 0.442 100 V N 0.369 120.005 119.914 -0.463 0.000 2.287 100 V HA -0.305 3.816 4.120 0.001 0.000 0.248 100 V C 2.447 178.445 176.094 -0.160 0.000 1.053 100 V CA 2.459 64.515 62.300 -0.406 0.000 1.027 100 V CB -0.700 30.759 31.823 -0.606 0.000 0.646 100 V HN 0.556 nan 8.190 nan 0.000 0.447 101 K N 0.148 120.485 120.400 -0.105 0.000 2.148 101 K HA -0.042 4.279 4.320 0.001 0.000 0.204 101 K C 2.198 178.816 176.600 0.030 0.000 1.050 101 K CA 1.264 57.593 56.287 0.071 0.000 0.942 101 K CB -0.341 32.203 32.500 0.073 0.000 0.724 101 K HN 0.482 nan 8.250 nan 0.000 0.446 102 A N 1.463 124.263 122.820 -0.034 0.000 2.067 102 A HA -0.132 4.189 4.320 0.001 0.000 0.219 102 A C 2.215 179.790 177.584 -0.015 0.000 1.158 102 A CA 1.865 53.887 52.037 -0.026 0.000 0.661 102 A CB -0.898 18.075 19.000 -0.046 0.000 0.801 102 A HN 0.470 nan 8.150 nan 0.000 0.452 103 T N -3.623 110.918 114.554 -0.021 0.000 2.881 103 T HA 0.208 4.558 4.350 0.001 0.000 0.270 103 T C 1.694 176.406 174.700 0.021 0.000 1.068 103 T CA 1.445 63.539 62.100 -0.009 0.000 1.131 103 T CB -0.664 68.191 68.868 -0.022 0.000 0.871 103 T HN 1.703 nan 8.240 nan 0.000 0.479 104 G N 1.284 110.114 108.800 0.051 0.000 2.162 104 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 104 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 104 G C -0.014 174.932 174.900 0.078 0.000 0.976 104 G CA 0.202 45.337 45.100 0.058 0.000 0.655 104 G HN 0.648 nan 8.290 nan 0.000 0.533 105 K N 0.207 120.674 120.400 0.111 0.000 2.205 105 K HA 0.438 4.759 4.320 0.001 0.000 0.279 105 K C 0.983 177.728 176.600 0.242 0.000 1.027 105 K CA -0.842 55.519 56.287 0.122 0.000 0.932 105 K CB 1.631 34.178 32.500 0.078 0.000 1.032 105 K HN 0.006 nan 8.250 nan 0.000 0.466 106 K N 1.825 122.332 120.400 0.178 0.000 2.186 106 K HA -0.011 4.310 4.320 0.001 0.000 0.202 106 K C 0.004 176.809 176.600 0.341 0.000 1.052 106 K CA 1.040 57.452 56.287 0.208 0.000 0.965 106 K CB 0.500 33.048 32.500 0.082 0.000 0.746 106 K HN 0.592 nan 8.250 nan 0.000 0.457 107 Q N 0.850 120.797 119.800 0.244 0.000 2.257 107 Q HA 0.389 4.730 4.340 0.001 0.000 0.255 107 Q C -0.744 175.384 176.000 0.213 0.000 0.920 107 Q CA -0.290 55.684 55.803 0.284 0.000 0.927 107 Q CB 1.669 30.497 28.738 0.150 0.000 1.229 107 Q HN 0.043 nan 8.270 nan 0.000 0.433 108 L N 3.955 125.338 121.223 0.266 0.000 2.343 108 L HA 0.524 4.865 4.340 0.001 0.000 0.278 108 L C -0.634 176.350 176.870 0.189 0.000 0.996 108 L CA -0.614 54.310 54.840 0.140 0.000 0.831 108 L CB 1.269 43.352 42.059 0.040 0.000 1.232 108 L HN 0.530 nan 8.230 nan 0.000 0.413 109 I N 4.862 125.490 120.570 0.097 0.000 2.297 109 I HA 0.364 4.535 4.170 0.001 0.000 0.291 109 I C -0.192 175.980 176.117 0.092 0.000 1.033 109 I CA -0.070 61.288 61.300 0.097 0.000 1.253 109 I CB 0.876 38.879 38.000 0.005 0.000 1.396 109 I HN 0.437 nan 8.210 nan 0.000 0.476 110 I N 5.932 126.572 120.570 0.116 0.000 2.530 110 I HA 0.809 4.980 4.170 0.001 0.000 0.297 110 I C -0.077 176.109 176.117 0.116 0.000 1.011 110 I CA -0.536 60.829 61.300 0.108 0.000 1.107 110 I CB 1.982 40.044 38.000 0.103 0.000 1.285 110 I HN 0.600 nan 8.210 nan 0.000 0.436 111 A N 3.675 126.573 122.820 0.131 0.000 2.594 111 A HA 0.995 5.316 4.320 0.001 0.000 0.295 111 A C -0.538 177.120 177.584 0.123 0.000 1.071 111 A CA -0.195 51.948 52.037 0.175 0.000 0.685 111 A CB 1.980 21.118 19.000 0.230 0.000 1.285 111 A HN 1.021 nan 8.150 nan 0.000 0.405 112 G N -1.351 107.440 108.800 -0.016 0.000 2.321 112 G HA2 0.668 4.628 3.960 0.001 0.000 0.296 112 G HA3 0.668 4.628 3.960 0.001 0.000 0.296 112 G C -1.206 173.519 174.900 -0.291 0.000 1.287 112 G CA 0.500 45.311 45.100 -0.482 0.000 0.846 112 G HN 2.273 nan 8.290 nan 0.000 0.508 113 V N -1.500 118.216 119.914 -0.330 0.000 2.808 113 V HA 0.846 4.967 4.120 0.001 0.000 0.308 113 V C 0.103 176.065 176.094 -0.220 0.000 1.099 113 V CA -0.285 61.892 62.300 -0.206 0.000 0.920 113 V CB 1.170 32.910 31.823 -0.138 0.000 1.014 113 V HN 2.043 nan 8.190 nan 0.000 0.425 114 V N 2.426 122.199 119.914 -0.234 0.000 2.686 114 V HA 0.510 4.631 4.120 0.001 0.000 0.295 114 V C 1.785 177.769 176.094 -0.183 0.000 1.057 114 V CA 0.654 62.800 62.300 -0.257 0.000 1.012 114 V CB 0.843 32.455 31.823 -0.352 0.000 1.006 114 V HN 1.400 nan 8.190 nan 0.000 0.477 115 T N -0.024 114.459 114.554 -0.118 0.000 2.737 115 T HA -0.237 4.113 4.350 0.001 0.000 0.269 115 T C 1.321 175.998 174.700 -0.038 0.000 1.040 115 T CA 1.811 63.894 62.100 -0.029 0.000 1.142 115 T CB -0.499 68.410 68.868 0.068 0.000 0.861 115 T HN 1.000 nan 8.240 nan 0.000 0.456 116 E N 0.936 121.099 120.200 -0.062 0.000 2.481 116 E HA 0.055 4.405 4.350 0.001 0.000 0.195 116 E C 1.594 178.026 176.600 -0.280 0.000 1.047 116 E CA 0.353 56.723 56.400 -0.049 0.000 0.867 116 E CB -0.098 29.619 29.700 0.027 0.000 0.858 116 E HN 0.565 nan 8.360 nan 0.000 0.513 117 V N 0.208 119.833 119.914 -0.481 0.000 3.444 117 V HA -0.081 4.039 4.120 0.001 0.000 0.210 117 V C 2.349 177.962 176.094 -0.801 0.000 1.217 117 V CA 0.672 62.311 62.300 -1.101 0.000 1.302 117 V CB -0.285 31.123 31.823 -0.692 0.000 1.341 117 V HN 0.310 nan 8.190 nan 0.000 0.522 118 C N 0.362 119.411 119.300 -0.418 0.000 2.432 118 C HA 0.007 4.468 4.460 0.001 0.000 0.282 118 C C 2.514 177.400 174.990 -0.173 0.000 1.388 118 C CA 0.670 59.527 59.018 -0.268 0.000 1.777 118 C CB -0.756 26.848 27.740 -0.226 0.000 1.882 118 C HN 0.450 nan 8.230 nan 0.000 0.520 119 V N 0.562 120.392 119.914 -0.140 0.000 2.599 119 V HA 0.087 4.208 4.120 0.001 0.000 0.237 119 V C 2.659 178.757 176.094 0.006 0.000 1.081 119 V CA 1.576 63.854 62.300 -0.038 0.000 1.107 119 V CB -1.265 30.561 31.823 0.006 0.000 0.808 119 V HN 0.416 nan 8.190 nan 0.000 0.486 120 A N 0.398 123.221 122.820 0.006 0.000 1.917 120 A HA -0.210 4.110 4.320 0.001 0.000 0.219 120 A C 2.063 179.798 177.584 0.251 0.000 1.182 120 A CA 2.033 54.139 52.037 0.116 0.000 0.633 120 A CB -0.711 18.381 19.000 0.153 0.000 0.819 120 A HN 0.433 nan 8.150 nan 0.000 0.448 121 F N 0.408 120.353 119.950 -0.009 0.000 2.051 121 F HA -0.060 4.468 4.527 0.002 0.000 0.296 121 F C -0.028 175.748 175.800 -0.039 0.000 1.122 121 F CA 1.223 59.213 58.000 -0.018 0.000 1.201 121 F CB -2.152 36.846 39.000 -0.004 0.000 0.978 121 F HN 0.244 nan 8.300 nan 0.000 0.472 122 P HA -0.079 nan 4.420 nan 0.000 0.219 122 P C 1.452 178.698 177.300 -0.089 0.000 1.150 122 P CA 1.977 65.143 63.100 0.111 0.000 0.814 122 P CB -0.180 31.647 31.700 0.212 0.000 0.787 123 A N 0.536 123.342 122.820 -0.023 0.000 1.877 123 A HA -0.141 4.180 4.320 0.001 0.000 0.216 123 A C 2.422 179.927 177.584 -0.132 0.000 1.186 123 A CA 1.443 53.438 52.037 -0.070 0.000 0.620 123 A CB -1.627 17.371 19.000 -0.004 0.000 0.822 123 A HN 0.120 nan 8.150 nan 0.000 0.443 124 L N -0.563 120.613 121.223 -0.078 0.000 2.083 124 L HA -0.152 4.189 4.340 0.001 0.000 0.209 124 L C 2.855 179.606 176.870 -0.199 0.000 1.083 124 L CA 1.400 56.183 54.840 -0.095 0.000 0.752 124 L CB -0.475 41.564 42.059 -0.034 0.000 0.899 124 L HN 0.318 nan 8.230 nan 0.000 0.433 125 S N -0.040 115.474 115.700 -0.310 0.000 2.356 125 S HA -0.163 4.307 4.470 0.001 0.000 0.223 125 S C 2.208 176.313 174.600 -0.825 0.000 1.032 125 S CA 1.252 59.125 58.200 -0.545 0.000 1.005 125 S CB -0.279 62.489 63.200 -0.720 0.000 0.867 125 S HN 0.497 nan 8.310 nan 0.000 0.449 126 A N 1.265 123.465 122.820 -1.032 0.000 1.933 126 A HA -0.022 4.299 4.320 0.001 0.000 0.218 126 A C 2.060 179.544 177.584 -0.166 0.000 1.175 126 A CA 1.108 52.639 52.037 -0.843 0.000 0.628 126 A CB -0.676 17.857 19.000 -0.778 0.000 0.814 126 A HN 0.484 nan 8.150 nan 0.000 0.444 127 I N -0.609 119.863 120.570 -0.163 0.000 2.226 127 I HA -0.263 3.908 4.170 0.001 0.000 0.245 127 I C 2.559 178.648 176.117 -0.047 0.000 1.100 127 I CA 1.796 63.059 61.300 -0.061 0.000 1.374 127 I CB -0.272 37.683 38.000 -0.075 0.000 1.057 127 I HN 0.555 nan 8.210 nan 0.000 0.413 128 E N 1.180 121.330 120.200 -0.084 0.000 2.110 128 E HA -0.243 4.108 4.350 0.001 0.000 0.193 128 E C 1.766 178.365 176.600 -0.001 0.000 0.988 128 E CA 1.158 57.530 56.400 -0.046 0.000 0.804 128 E CB 0.057 29.723 29.700 -0.057 0.000 0.745 128 E HN 0.466 nan 8.360 nan 0.000 0.458 129 E N -1.021 119.202 120.200 0.039 0.000 2.516 129 E HA -0.034 4.317 4.350 0.001 0.000 0.199 129 E C 0.980 177.594 176.600 0.025 0.000 1.069 129 E CA 0.549 57.032 56.400 0.138 0.000 0.876 129 E CB 0.429 30.375 29.700 0.410 0.000 0.843 129 E HN 0.529 nan 8.360 nan 0.000 0.530 130 G N 0.928 109.727 108.800 -0.001 0.000 2.179 130 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 130 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 130 G C 0.060 174.890 174.900 -0.117 0.000 0.990 130 G CA -0.339 44.706 45.100 -0.092 0.000 0.646 130 G HN 0.155 nan 8.290 nan 0.000 0.517 131 F N 1.639 121.586 119.950 -0.004 0.000 2.406 131 F HA 0.465 4.993 4.527 0.002 0.000 0.327 131 F C 0.617 176.411 175.800 -0.011 0.000 1.153 131 F CA -0.236 57.775 58.000 0.018 0.000 1.218 131 F CB 0.628 39.653 39.000 0.041 0.000 1.215 131 F HN -0.103 nan 8.300 nan 0.000 0.570 132 D N 1.837 122.383 120.400 0.242 0.000 2.359 132 D HA 0.281 4.922 4.640 0.001 0.000 0.230 132 D C -0.636 175.728 176.300 0.107 0.000 1.118 132 D CA 0.026 54.083 54.000 0.096 0.000 0.844 132 D CB 1.431 42.326 40.800 0.158 0.000 1.059 132 D HN 0.033 nan 8.370 nan 0.000 0.493 133 V N 3.384 123.244 119.914 -0.091 0.000 2.427 133 V HA 0.387 4.508 4.120 0.001 0.000 0.286 133 V C -0.290 175.649 176.094 -0.258 0.000 1.034 133 V CA -0.613 61.660 62.300 -0.046 0.000 0.893 133 V CB 0.704 32.499 31.823 -0.046 0.000 0.982 133 V HN 0.278 nan 8.190 nan 0.000 0.452 134 F N 3.352 123.302 119.950 -0.000 0.000 2.460 134 F HA 0.544 5.072 4.527 0.001 0.000 0.341 134 F C -0.024 175.770 175.800 -0.010 0.000 1.130 134 F CA -0.785 57.208 58.000 -0.011 0.000 0.962 134 F CB 1.821 40.815 39.000 -0.010 0.000 1.171 134 F HN 0.165 nan 8.300 nan 0.000 0.436 135 V N 4.290 124.262 119.914 0.097 0.000 2.407 135 V HA 0.299 4.420 4.120 0.001 0.000 0.278 135 V C -0.113 176.017 176.094 0.060 0.000 1.037 135 V CA -0.839 61.498 62.300 0.061 0.000 0.900 135 V CB 1.595 33.416 31.823 -0.003 0.000 0.983 135 V HN 0.460 nan 8.190 nan 0.000 0.459 136 V N 4.988 124.963 119.914 0.100 0.000 2.299 136 V HA 0.089 4.210 4.120 0.001 0.000 0.255 136 V C 1.606 177.786 176.094 0.142 0.000 1.100 136 V CA 0.385 62.756 62.300 0.119 0.000 0.938 136 V CB 0.270 32.184 31.823 0.152 0.000 1.139 136 V HN 1.116 nan 8.190 nan 0.000 0.490 137 T N -0.023 114.582 114.554 0.084 0.000 2.915 137 T HA -0.172 4.179 4.350 0.001 0.000 0.269 137 T C 1.197 176.088 174.700 0.318 0.000 1.071 137 T CA 1.356 63.562 62.100 0.175 0.000 1.132 137 T CB -0.218 68.613 68.868 -0.062 0.000 0.878 137 T HN 0.697 nan 8.240 nan 0.000 0.479 138 D N 1.128 121.692 120.400 0.274 0.000 2.339 138 D HA 0.296 4.937 4.640 0.001 0.000 0.217 138 D C 1.376 177.888 176.300 0.353 0.000 1.050 138 D CA 0.390 54.590 54.000 0.333 0.000 0.856 138 D CB -0.222 40.751 40.800 0.287 0.000 0.922 138 D HN 0.587 nan 8.370 nan 0.000 0.518 139 A N -0.373 122.623 122.820 0.293 0.000 2.538 139 A HA 0.426 4.746 4.320 0.001 0.000 0.269 139 A C 0.322 178.121 177.584 0.358 0.000 1.231 139 A CA -0.465 51.650 52.037 0.130 0.000 0.948 139 A CB 0.362 19.384 19.000 0.036 0.000 1.110 139 A HN 0.061 nan 8.150 nan 0.000 0.529 140 S N -0.221 115.786 115.700 0.513 0.000 2.482 140 S HA 0.698 5.169 4.470 0.001 0.000 0.303 140 S C 0.077 174.928 174.600 0.417 0.000 1.091 140 S CA -0.281 58.187 58.200 0.446 0.000 1.057 140 S CB 1.731 65.088 63.200 0.261 0.000 1.031 140 S HN 0.640 nan 8.310 nan 0.000 0.485 141 G N 0.412 109.302 108.800 0.150 0.000 2.519 141 G HA2 0.736 4.697 3.960 0.001 0.000 0.307 141 G HA3 0.736 4.697 3.960 0.001 0.000 0.307 141 G C -0.806 173.905 174.900 -0.314 0.000 1.266 141 G CA -0.514 44.385 45.100 -0.336 0.000 0.970 141 G HN 0.666 nan 8.290 nan 0.000 0.481 142 T N -0.935 113.401 114.554 -0.363 0.000 2.645 142 T HA 0.436 4.787 4.350 0.001 0.000 0.300 142 T C 0.503 174.950 174.700 -0.421 0.000 1.210 142 T CA -0.451 61.398 62.100 -0.419 0.000 1.034 142 T CB 0.503 69.238 68.868 -0.221 0.000 1.537 142 T HN 0.170 nan 8.240 nan 0.000 0.492 143 F N 1.868 121.734 119.950 -0.140 0.000 2.102 143 F HA 0.136 4.664 4.527 0.001 0.000 0.298 143 F C 1.411 177.133 175.800 -0.131 0.000 1.105 143 F CA 1.357 59.284 58.000 -0.122 0.000 1.239 143 F CB -0.279 38.663 39.000 -0.097 0.000 0.991 143 F HN 0.734 nan 8.300 nan 0.000 0.474 144 N N -2.663 116.061 118.700 0.040 0.000 3.308 144 N HA 0.133 4.874 4.740 0.001 0.000 0.276 144 N C -0.152 175.257 175.510 -0.168 0.000 1.533 144 N CA -0.642 52.372 53.050 -0.059 0.000 0.878 144 N CB 0.337 38.810 38.487 -0.023 0.000 1.566 144 N HN -0.064 nan 8.380 nan 0.000 0.546 145 E N -0.411 119.658 120.200 -0.220 0.000 2.204 145 E HA 0.027 4.378 4.350 0.001 0.000 0.194 145 E C 1.012 177.371 176.600 -0.401 0.000 0.989 145 E CA 0.901 57.043 56.400 -0.429 0.000 0.824 145 E CB -0.222 29.272 29.700 -0.344 0.000 0.756 145 E HN 0.473 nan 8.360 nan 0.000 0.477 146 I N 1.148 121.613 120.570 -0.175 0.000 2.233 146 I HA -0.228 3.943 4.170 0.001 0.000 0.243 146 I C 2.808 178.870 176.117 -0.092 0.000 1.093 146 I CA 1.524 62.769 61.300 -0.092 0.000 1.380 146 I CB -0.537 37.436 38.000 -0.046 0.000 1.067 146 I HN 0.215 nan 8.210 nan 0.000 0.413 147 T N -0.894 113.617 114.554 -0.072 0.000 2.833 147 T HA -0.231 4.120 4.350 0.001 0.000 0.269 147 T C 1.981 176.630 174.700 -0.085 0.000 1.054 147 T CA 1.105 63.195 62.100 -0.018 0.000 1.135 147 T CB -0.378 68.558 68.868 0.113 0.000 0.869 147 T HN 0.306 nan 8.240 nan 0.000 0.466 148 R N 0.412 120.771 120.500 -0.236 0.000 2.061 148 R HA -0.079 4.262 4.340 0.001 0.000 0.230 148 R C 2.473 178.458 176.300 -0.525 0.000 1.140 148 R CA 1.606 57.468 56.100 -0.397 0.000 0.940 148 R CB -0.530 29.394 30.300 -0.627 0.000 0.839 148 R HN 0.637 nan 8.270 nan 0.000 0.429 149 H N -0.513 118.247 119.070 -0.516 0.000 2.421 149 H HA -0.023 4.534 4.556 0.002 0.000 0.298 149 H C 2.277 177.536 175.328 -0.114 0.000 1.087 149 H CA 1.277 57.062 56.048 -0.437 0.000 1.330 149 H CB 0.210 29.777 29.762 -0.325 0.000 1.388 149 H HN 0.243 nan 8.280 nan 0.000 0.526 150 S N 0.350 116.073 115.700 0.037 0.000 2.368 150 S HA -0.172 4.299 4.470 0.001 0.000 0.225 150 S C 2.462 177.132 174.600 0.115 0.000 1.030 150 S CA 0.796 59.038 58.200 0.071 0.000 0.999 150 S CB -0.227 62.999 63.200 0.044 0.000 0.844 150 S HN 0.552 nan 8.310 nan 0.000 0.459 151 A N 0.897 123.786 122.820 0.115 0.000 1.902 151 A HA -0.108 4.213 4.320 0.001 0.000 0.217 151 A C 1.807 179.579 177.584 0.313 0.000 1.181 151 A CA 1.286 53.434 52.037 0.185 0.000 0.623 151 A CB -0.924 18.176 19.000 0.167 0.000 0.818 151 A HN 0.599 nan 8.150 nan 0.000 0.443 152 W N 0.557 121.905 121.300 0.080 0.000 2.335 152 W HA -0.151 4.510 4.660 0.001 0.000 0.311 152 W C 2.135 178.686 176.519 0.052 0.000 1.213 152 W CA 0.843 58.234 57.345 0.077 0.000 1.274 152 W CB -1.060 28.470 29.460 0.116 0.000 1.148 152 W HN 0.542 nan 8.180 nan 0.000 0.498 153 D N -0.204 120.382 120.400 0.310 0.000 2.104 153 D HA -0.205 4.436 4.640 0.001 0.000 0.194 153 D C 2.226 178.599 176.300 0.122 0.000 0.994 153 D CA 1.551 55.655 54.000 0.173 0.000 0.830 153 D CB -0.064 40.811 40.800 0.125 0.000 0.959 153 D HN 0.116 nan 8.370 nan 0.000 0.452 154 R N -0.343 120.233 120.500 0.126 0.000 2.073 154 R HA -0.104 4.237 4.340 0.001 0.000 0.234 154 R C 2.674 179.021 176.300 0.077 0.000 1.134 154 R CA 1.204 57.360 56.100 0.093 0.000 0.952 154 R CB -0.069 30.294 30.300 0.106 0.000 0.850 154 R HN 0.245 nan 8.270 nan 0.000 0.433 155 M N -0.801 118.858 119.600 0.097 0.000 2.132 155 M HA -0.137 4.344 4.480 0.001 0.000 0.263 155 M C 2.499 178.807 176.300 0.014 0.000 1.065 155 M CA 1.561 56.893 55.300 0.054 0.000 1.122 155 M CB -0.235 32.403 32.600 0.063 0.000 1.365 155 M HN 0.155 nan 8.290 nan 0.000 0.411 156 S N 0.094 115.809 115.700 0.026 0.000 2.368 156 S HA -0.224 4.247 4.470 0.001 0.000 0.225 156 S C 1.913 176.510 174.600 -0.006 0.000 1.030 156 S CA 1.546 59.742 58.200 -0.007 0.000 0.999 156 S CB -0.249 62.959 63.200 0.012 0.000 0.844 156 S HN 0.517 nan 8.310 nan 0.000 0.459 157 Q N 0.115 119.924 119.800 0.015 0.000 2.135 157 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 157 Q C 1.963 177.960 176.000 -0.006 0.000 0.981 157 Q CA 1.571 57.380 55.803 0.008 0.000 0.856 157 Q CB -0.413 28.338 28.738 0.021 0.000 0.902 157 Q HN 0.672 nan 8.270 nan 0.000 0.425 158 A N -0.784 122.030 122.820 -0.009 0.000 2.119 158 A HA 0.231 4.552 4.320 0.001 0.000 0.216 158 A C 1.530 179.090 177.584 -0.040 0.000 1.152 158 A CA 1.060 53.083 52.037 -0.023 0.000 0.708 158 A CB -0.135 18.851 19.000 -0.023 0.000 0.805 158 A HN 0.660 nan 8.150 nan 0.000 0.460 159 G N -2.534 106.237 108.800 -0.048 0.000 2.192 159 G HA2 0.198 4.159 3.960 0.001 0.000 0.193 159 G HA3 0.198 4.159 3.960 0.001 0.000 0.193 159 G C 0.367 175.200 174.900 -0.112 0.000 0.999 159 G CA 0.069 45.126 45.100 -0.072 0.000 0.659 159 G HN 1.427 nan 8.290 nan 0.000 0.503 160 A N 0.171 122.929 122.820 -0.105 0.000 2.445 160 A HA 0.626 4.946 4.320 0.001 0.000 0.242 160 A C 0.506 177.982 177.584 -0.180 0.000 1.075 160 A CA 0.368 52.317 52.037 -0.147 0.000 0.777 160 A CB 0.279 19.224 19.000 -0.091 0.000 1.013 160 A HN 0.460 nan 8.150 nan 0.000 0.493 161 Q N 1.253 120.889 119.800 -0.274 0.000 2.303 161 Q HA 0.410 4.751 4.340 0.001 0.000 0.257 161 Q C -1.101 174.811 176.000 -0.148 0.000 0.941 161 Q CA -0.179 55.483 55.803 -0.235 0.000 0.931 161 Q CB 1.363 29.883 28.738 -0.364 0.000 1.215 161 Q HN 0.652 nan 8.270 nan 0.000 0.437 162 L N 3.989 125.115 121.223 -0.162 0.000 2.278 162 L HA 0.400 4.741 4.340 0.001 0.000 0.287 162 L C -0.009 176.770 176.870 -0.151 0.000 1.072 162 L CA 0.281 54.983 54.840 -0.230 0.000 0.819 162 L CB 0.136 41.937 42.059 -0.430 0.000 1.176 162 L HN 0.541 nan 8.230 nan 0.000 0.435 163 M N 2.141 121.692 119.600 -0.081 0.000 2.719 163 M HA 0.578 5.059 4.480 0.001 0.000 0.291 163 M C -0.373 175.916 176.300 -0.018 0.000 1.264 163 M CA -0.614 54.675 55.300 -0.018 0.000 0.811 163 M CB 2.961 35.612 32.600 0.085 0.000 1.756 163 M HN 0.555 nan 8.290 nan 0.000 0.464 164 T N -2.971 111.582 114.554 -0.003 0.000 2.906 164 T HA 0.314 4.665 4.350 0.001 0.000 0.295 164 T C 0.765 175.481 174.700 0.028 0.000 1.075 164 T CA -0.974 61.137 62.100 0.018 0.000 1.005 164 T CB 1.242 70.093 68.868 -0.029 0.000 1.136 164 T HN 1.002 nan 8.240 nan 0.000 0.498 165 W N 1.333 122.674 121.300 0.067 0.000 2.321 165 W HA -0.245 4.416 4.660 0.002 0.000 0.306 165 W C 1.276 177.857 176.519 0.103 0.000 1.217 165 W CA 1.160 58.543 57.345 0.063 0.000 1.257 165 W CB -0.946 28.533 29.460 0.030 0.000 1.145 165 W HN 0.640 nan 8.180 nan 0.000 0.509 166 F N 2.898 122.224 119.950 -1.040 0.000 2.134 166 F HA 0.055 4.583 4.527 0.001 0.000 0.299 166 F C 2.618 178.204 175.800 -0.356 0.000 1.097 166 F CA 2.911 60.334 58.000 -0.960 0.000 1.264 166 F CB -0.868 37.383 39.000 -1.248 0.000 1.001 166 F HN -0.093 nan 8.300 nan 0.000 0.479 167 G N -0.087 108.586 108.800 -0.211 0.000 2.418 167 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 167 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 167 G C 1.766 176.576 174.900 -0.151 0.000 1.158 167 G CA 1.121 46.117 45.100 -0.172 0.000 0.771 167 G HN 0.334 nan 8.290 nan 0.000 0.545 168 V N 1.613 121.483 119.914 -0.073 0.000 2.287 168 V HA -0.179 3.942 4.120 0.001 0.000 0.248 168 V C 3.348 179.382 176.094 -0.100 0.000 1.053 168 V CA 2.155 64.418 62.300 -0.062 0.000 1.027 168 V CB -0.925 30.918 31.823 0.033 0.000 0.646 168 V HN 0.482 nan 8.190 nan 0.000 0.447 169 A N -1.094 121.735 122.820 0.015 0.000 1.902 169 A HA -0.268 4.053 4.320 0.001 0.000 0.217 169 A C 2.334 179.894 177.584 -0.040 0.000 1.181 169 A CA 2.314 54.433 52.037 0.137 0.000 0.623 169 A CB -1.123 18.103 19.000 0.377 0.000 0.818 169 A HN 0.608 nan 8.150 nan 0.000 0.443 170 C N -1.164 117.995 119.300 -0.235 0.000 2.440 170 C HA -0.019 4.442 4.460 0.001 0.000 0.278 170 C C 2.626 177.519 174.990 -0.161 0.000 1.295 170 C CA 1.112 59.977 59.018 -0.254 0.000 1.738 170 C CB -1.109 26.375 27.740 -0.426 0.000 1.987 170 C HN 0.777 nan 8.230 nan 0.000 0.492 171 E N 0.502 120.599 120.200 -0.172 0.000 2.107 171 E HA -0.110 4.241 4.350 0.001 0.000 0.191 171 E C 2.021 178.479 176.600 -0.237 0.000 0.982 171 E CA 0.791 57.099 56.400 -0.152 0.000 0.809 171 E CB -0.033 29.594 29.700 -0.121 0.000 0.756 171 E HN 0.596 nan 8.360 nan 0.000 0.459 172 L N -0.025 120.979 121.223 -0.364 0.000 2.072 172 L HA -0.154 4.187 4.340 0.001 0.000 0.205 172 L C 2.743 179.358 176.870 -0.426 0.000 1.079 172 L CA 1.136 55.630 54.840 -0.578 0.000 0.752 172 L CB -0.508 40.855 42.059 -1.159 0.000 0.906 172 L HN 0.319 nan 8.230 nan 0.000 0.436 173 H N 0.059 118.940 119.070 -0.315 0.000 2.357 173 H HA -0.136 4.421 4.556 0.002 0.000 0.301 173 H C 1.291 176.590 175.328 -0.049 0.000 1.082 173 H CA 1.133 57.199 56.048 0.029 0.000 1.342 173 H CB 0.431 30.265 29.762 0.120 0.000 1.389 173 H HN 0.196 nan 8.280 nan 0.000 0.511 174 R N -0.478 120.000 120.500 -0.036 0.000 1.680 174 R HA -0.191 4.150 4.340 0.001 0.000 0.092 174 R C 0.029 176.321 176.300 -0.012 0.000 0.930 174 R CA 1.783 57.850 56.100 -0.055 0.000 1.943 174 R CB -1.574 28.672 30.300 -0.091 0.000 0.490 174 R HN 0.463 nan 8.270 nan 0.000 0.707 175 D N -1.676 118.700 120.400 -0.040 0.000 2.863 175 D HA 0.184 4.825 4.640 0.001 0.000 0.245 175 D C 0.504 176.913 176.300 0.181 0.000 1.211 175 D CA -0.402 53.638 54.000 0.067 0.000 0.888 175 D CB 0.503 41.322 40.800 0.031 0.000 1.483 175 D HN 0.023 nan 8.370 nan 0.000 0.533 176 W N 2.590 124.027 121.300 0.229 0.000 2.335 176 W HA -0.117 4.543 4.660 0.001 0.000 0.311 176 W C 2.312 178.967 176.519 0.227 0.000 1.213 176 W CA 0.638 58.147 57.345 0.273 0.000 1.274 176 W CB 0.052 29.605 29.460 0.154 0.000 1.148 176 W HN 0.373 nan 8.180 nan 0.000 0.498 177 R N 0.322 121.047 120.500 0.375 0.000 2.261 177 R HA -0.173 4.168 4.340 0.001 0.000 0.236 177 R C 1.555 177.948 176.300 0.156 0.000 1.141 177 R CA 1.238 57.470 56.100 0.222 0.000 1.001 177 R CB -0.604 29.784 30.300 0.146 0.000 0.866 177 R HN 0.251 nan 8.270 nan 0.000 0.468 178 N N 0.608 119.371 118.700 0.104 0.000 2.289 178 N HA -0.128 4.613 4.740 0.001 0.000 0.184 178 N C -0.212 175.362 175.510 0.107 0.000 1.016 178 N CA 1.205 54.257 53.050 0.002 0.000 0.872 178 N CB 0.083 38.422 38.487 -0.246 0.000 0.973 178 N HN 0.171 nan 8.380 nan 0.000 0.433 179 D N -1.242 119.318 120.400 0.266 0.000 2.676 179 D HA 0.089 4.730 4.640 0.001 0.000 0.170 179 D C 0.611 177.108 176.300 0.329 0.000 1.202 179 D CA -0.211 53.959 54.000 0.283 0.000 1.364 179 D CB -0.419 40.566 40.800 0.308 0.000 1.411 179 D HN -0.142 nan 8.370 nan 0.000 0.664 180 I N 1.432 122.185 120.570 0.304 0.000 2.113 180 I HA -0.215 3.956 4.170 0.001 0.000 0.238 180 I C 2.561 178.823 176.117 0.242 0.000 1.070 180 I CA 1.551 63.072 61.300 0.368 0.000 1.332 180 I CB -0.252 37.893 38.000 0.243 0.000 1.044 180 I HN 0.459 nan 8.210 nan 0.000 0.402 181 A N 0.952 123.859 122.820 0.145 0.000 1.908 181 A HA -0.176 4.145 4.320 0.001 0.000 0.218 181 A C 2.401 179.991 177.584 0.009 0.000 1.181 181 A CA 2.118 54.206 52.037 0.084 0.000 0.627 181 A CB -1.487 17.554 19.000 0.069 0.000 0.818 181 A HN 0.510 nan 8.150 nan 0.000 0.445 182 G N -0.415 108.384 108.800 -0.002 0.000 2.433 182 G HA2 -0.132 3.829 3.960 0.001 0.000 0.216 182 G HA3 -0.132 3.829 3.960 0.001 0.000 0.216 182 G C 1.502 176.023 174.900 -0.633 0.000 1.186 182 G CA 1.148 46.143 45.100 -0.175 0.000 0.779 182 G HN 0.461 nan 8.290 nan 0.000 0.543 183 L N 1.275 122.094 121.223 -0.674 0.000 2.046 183 L HA 0.163 4.503 4.340 0.001 0.000 0.208 183 L C 3.124 179.482 176.870 -0.852 0.000 1.077 183 L CA 1.998 56.168 54.840 -1.116 0.000 0.747 183 L CB -0.550 40.647 42.059 -1.437 0.000 0.896 183 L HN 0.248 nan 8.230 nan 0.000 0.432 184 A N -1.783 120.931 122.820 -0.178 0.000 1.933 184 A HA -0.214 4.107 4.320 0.001 0.000 0.218 184 A C 2.281 179.926 177.584 0.103 0.000 1.175 184 A CA 2.311 54.458 52.037 0.184 0.000 0.628 184 A CB -1.111 18.067 19.000 0.296 0.000 0.814 184 A HN 0.489 nan 8.150 nan 0.000 0.444 185 T N -0.057 114.468 114.554 -0.049 0.000 2.777 185 T HA -0.103 4.248 4.350 0.001 0.000 0.266 185 T C 1.846 176.521 174.700 -0.042 0.000 1.040 185 T CA 1.413 63.492 62.100 -0.034 0.000 1.141 185 T CB -0.356 68.464 68.868 -0.080 0.000 0.868 185 T HN 0.360 nan 8.240 nan 0.000 0.444 186 L N 0.672 121.782 121.223 -0.189 0.000 2.012 186 L HA -0.047 4.294 4.340 0.001 0.000 0.210 186 L C 1.962 179.016 176.870 0.307 0.000 1.073 186 L CA 1.881 56.685 54.840 -0.059 0.000 0.748 186 L CB -0.825 41.045 42.059 -0.315 0.000 0.891 186 L HN 0.113 nan 8.230 nan 0.000 0.431 187 F N -0.536 119.512 119.950 0.163 0.000 2.102 187 F HA -0.145 4.383 4.527 0.001 0.000 0.298 187 F C 3.041 179.020 175.800 0.299 0.000 1.105 187 F CA 1.265 59.431 58.000 0.277 0.000 1.239 187 F CB -1.674 37.379 39.000 0.089 0.000 0.991 187 F HN 0.240 nan 8.300 nan 0.000 0.474 188 S N 0.147 116.127 115.700 0.468 0.000 2.382 188 S HA -0.166 4.305 4.470 0.001 0.000 0.228 188 S C 1.898 176.583 174.600 0.141 0.000 1.027 188 S CA 1.394 59.784 58.200 0.316 0.000 0.991 188 S CB -0.324 63.008 63.200 0.220 0.000 0.823 188 S HN 0.325 nan 8.310 nan 0.000 0.469 189 N N 0.422 119.141 118.700 0.032 0.000 2.396 189 N HA -0.001 4.740 4.740 0.001 0.000 0.180 189 N C 0.716 175.935 175.510 -0.486 0.000 1.028 189 N CA 0.880 53.784 53.050 -0.243 0.000 0.893 189 N CB -0.209 38.050 38.487 -0.380 0.000 0.967 189 N HN 0.596 nan 8.380 nan 0.000 0.440 190 H N -1.032 118.117 119.070 0.131 0.000 2.923 190 H HA 0.376 4.933 4.556 0.001 0.000 0.268 190 H C -0.116 175.380 175.328 0.281 0.000 1.148 190 H CA -0.045 56.075 56.048 0.120 0.000 1.146 190 H CB 1.520 31.207 29.762 -0.125 0.000 1.607 190 H HN 0.038 nan 8.280 nan 0.000 0.566 191 I N 1.643 122.411 120.570 0.329 0.000 2.583 191 I HA 0.177 4.347 4.170 0.001 0.000 0.276 191 I C -2.089 174.140 176.117 0.187 0.000 1.089 191 I CA -1.727 59.722 61.300 0.249 0.000 1.103 191 I CB 2.623 40.731 38.000 0.180 0.000 1.209 191 I HN -0.256 nan 8.210 nan 0.000 0.484 192 P HA -0.182 nan 4.420 nan 0.000 0.217 192 P C 0.914 178.265 177.300 0.085 0.000 1.151 192 P CA 1.444 64.599 63.100 0.091 0.000 0.849 192 P CB 0.260 32.000 31.700 0.067 0.000 0.787 193 D N -2.158 118.291 120.400 0.083 0.000 2.144 193 D HA -0.180 4.461 4.640 0.001 0.000 0.199 193 D C 1.893 178.248 176.300 0.092 0.000 0.984 193 D CA 1.179 55.218 54.000 0.064 0.000 0.834 193 D CB -0.767 40.057 40.800 0.041 0.000 0.955 193 D HN 0.220 nan 8.370 nan 0.000 0.465 194 Y N 1.671 121.983 120.300 0.019 0.000 2.200 194 Y HA -0.120 4.431 4.550 0.001 0.000 0.290 194 Y C 2.507 178.455 175.900 0.080 0.000 1.137 194 Y CA 1.357 59.490 58.100 0.055 0.000 1.163 194 Y CB -0.069 38.448 38.460 0.096 0.000 0.988 194 Y HN -0.206 nan 8.280 nan 0.000 0.518 195 R N 0.243 120.831 120.500 0.147 0.000 2.091 195 R HA -0.204 4.137 4.340 0.001 0.000 0.238 195 R C 1.806 178.100 176.300 -0.009 0.000 1.136 195 R CA 1.944 58.086 56.100 0.070 0.000 0.959 195 R CB -0.289 30.062 30.300 0.085 0.000 0.856 195 R HN 0.329 nan 8.270 nan 0.000 0.437 196 N N 0.472 119.168 118.700 -0.007 0.000 2.166 196 N HA -0.148 4.593 4.740 0.001 0.000 0.186 196 N C 1.578 177.057 175.510 -0.051 0.000 1.019 196 N CA 0.884 53.923 53.050 -0.018 0.000 0.856 196 N CB -0.234 38.251 38.487 -0.003 0.000 0.993 196 N HN 0.150 nan 8.380 nan 0.000 0.426 197 L N 0.962 122.117 121.223 -0.113 0.000 2.046 197 L HA 0.022 4.363 4.340 0.001 0.000 0.208 197 L C 2.336 179.119 176.870 -0.145 0.000 1.077 197 L CA 1.234 55.981 54.840 -0.156 0.000 0.747 197 L CB -0.811 41.069 42.059 -0.298 0.000 0.896 197 L HN 0.197 nan 8.230 nan 0.000 0.432 198 M N -1.560 117.916 119.600 -0.207 0.000 2.117 198 M HA -0.223 4.258 4.480 0.001 0.000 0.262 198 M C 2.080 178.387 176.300 0.012 0.000 1.065 198 M CA 1.874 57.112 55.300 -0.102 0.000 1.114 198 M CB -0.168 32.372 32.600 -0.099 0.000 1.361 198 M HN 0.230 nan 8.290 nan 0.000 0.408 199 T N 0.051 114.601 114.554 -0.007 0.000 2.684 199 T HA -0.133 4.218 4.350 0.001 0.000 0.267 199 T C 1.816 176.519 174.700 0.006 0.000 1.036 199 T CA 1.914 64.016 62.100 0.004 0.000 1.148 199 T CB -0.308 68.559 68.868 -0.002 0.000 0.863 199 T HN 0.422 nan 8.240 nan 0.000 0.436 200 S N 0.303 116.008 115.700 0.007 0.000 2.356 200 S HA -0.102 4.369 4.470 0.001 0.000 0.223 200 S C 1.741 176.349 174.600 0.014 0.000 1.032 200 S CA 1.128 59.332 58.200 0.006 0.000 1.005 200 S CB -0.535 62.670 63.200 0.009 0.000 0.867 200 S HN 0.584 nan 8.310 nan 0.000 0.449 201 Y N 2.643 122.903 120.300 -0.066 0.000 2.145 201 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 201 Y C 1.903 177.773 175.900 -0.049 0.000 1.145 201 Y CA 1.820 59.883 58.100 -0.063 0.000 1.148 201 Y CB -0.488 37.921 38.460 -0.086 0.000 0.981 201 Y HN 0.153 nan 8.280 nan 0.000 0.507 202 D N -0.773 119.621 120.400 -0.011 0.000 2.097 202 D HA -0.179 4.462 4.640 0.001 0.000 0.195 202 D C 2.364 178.594 176.300 -0.117 0.000 0.989 202 D CA 2.315 56.274 54.000 -0.068 0.000 0.827 202 D CB -0.840 39.973 40.800 0.022 0.000 0.966 202 D HN 0.557 nan 8.370 nan 0.000 0.456 203 T N -1.181 113.324 114.554 -0.081 0.000 2.915 203 T HA -0.063 4.288 4.350 0.001 0.000 0.269 203 T C 2.191 176.829 174.700 -0.104 0.000 1.071 203 T CA 0.600 62.656 62.100 -0.074 0.000 1.132 203 T CB -0.402 68.438 68.868 -0.046 0.000 0.878 203 T HN 0.116 nan 8.240 nan 0.000 0.479 204 L N 1.452 122.585 121.223 -0.150 0.000 2.209 204 L HA 0.144 4.485 4.340 0.001 0.000 0.207 204 L C 1.886 178.628 176.870 -0.214 0.000 1.094 204 L CA 0.971 55.713 54.840 -0.164 0.000 0.790 204 L CB -0.507 41.453 42.059 -0.166 0.000 0.932 204 L HN 0.536 nan 8.230 nan 0.000 0.447 205 T N 0.000 114.357 114.554 -0.328 0.000 3.816 205 T HA 0.000 4.351 4.350 0.001 0.000 0.228 205 T CA 0.000 61.911 62.100 -0.314 0.000 1.349 205 T CB 0.000 68.528 68.868 -0.567 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658