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_A 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 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 K N 2.559 122.965 120.400 0.010 0.000 2.379 3 K HA 0.423 4.750 4.320 0.010 0.000 0.284 3 K C -2.435 174.187 176.600 0.037 0.000 1.044 3 K CA -0.992 55.304 56.287 0.015 0.000 0.974 3 K CB 0.154 32.657 32.500 0.005 0.000 0.962 3 K HN 0.233 nan 8.250 nan 0.000 0.474 4 P HA -0.034 nan 4.420 nan 0.000 0.271 4 P C -0.967 176.419 177.300 0.143 0.000 1.218 4 P CA -0.316 62.830 63.100 0.077 0.000 0.780 4 P CB 0.255 31.985 31.700 0.050 0.000 0.901 5 Y N 3.163 123.467 120.300 0.007 0.000 2.556 5 Y HA 0.239 4.795 4.550 0.009 0.000 0.352 5 Y C -0.569 175.351 175.900 0.034 0.000 1.006 5 Y CA -1.369 56.740 58.100 0.016 0.000 1.277 5 Y CB -0.151 38.317 38.460 0.014 0.000 1.136 5 Y HN 0.001 nan 8.280 nan 0.000 0.523 6 V N 8.871 128.909 119.914 0.205 0.000 2.276 6 V HA 0.234 4.360 4.120 0.010 0.000 0.249 6 V C 0.220 176.400 176.094 0.143 0.000 1.160 6 V CA -0.320 62.038 62.300 0.098 0.000 1.042 6 V CB -0.889 30.987 31.823 0.088 0.000 1.224 6 V HN 0.680 nan 8.190 nan 0.000 0.496 7 R N 4.018 124.404 120.500 -0.191 0.000 2.486 7 R HA 0.692 5.038 4.340 0.010 0.000 0.286 7 R C -0.516 175.661 176.300 -0.205 0.000 0.999 7 R CA -0.947 54.992 56.100 -0.267 0.000 0.993 7 R CB 1.110 30.892 30.300 -0.864 0.000 1.084 7 R HN 0.391 nan 8.270 nan 0.000 0.487 8 L N 1.884 122.905 121.223 -0.337 0.000 2.525 8 L HA -0.000 4.346 4.340 0.010 0.000 0.278 8 L C 0.055 176.724 176.870 -0.336 0.000 1.218 8 L CA 0.528 55.061 54.840 -0.510 0.000 0.878 8 L CB 0.165 41.854 42.059 -0.617 0.000 1.127 8 L HN 0.701 nan 8.230 nan 0.000 0.492 9 D N 2.686 122.915 120.400 -0.284 0.000 2.481 9 D HA 0.114 4.760 4.640 0.010 0.000 0.246 9 D C 0.687 176.866 176.300 -0.202 0.000 1.109 9 D CA -0.693 53.183 54.000 -0.207 0.000 0.845 9 D CB 1.430 42.146 40.800 -0.140 0.000 1.160 9 D HN 0.513 nan 8.370 nan 0.000 0.534 10 K N 2.419 122.692 120.400 -0.212 0.000 2.442 10 K HA -0.108 4.218 4.320 0.010 0.000 0.199 10 K C 0.275 176.818 176.600 -0.095 0.000 1.044 10 K CA 1.117 57.295 56.287 -0.181 0.000 0.941 10 K CB 0.013 32.417 32.500 -0.161 0.000 0.759 10 K HN 0.097 nan 8.250 nan 0.000 0.472 11 N N 0.178 118.827 118.700 -0.085 0.000 2.236 11 N HA -0.012 4.734 4.740 0.010 0.000 0.196 11 N C -0.226 175.258 175.510 -0.044 0.000 1.114 11 N CA 0.341 53.359 53.050 -0.053 0.000 0.859 11 N CB 0.744 39.202 38.487 -0.048 0.000 0.982 11 N HN 0.179 nan 8.380 nan 0.000 0.493 12 D N -0.013 120.352 120.400 -0.058 0.000 2.740 12 D HA 0.389 5.035 4.640 0.010 0.000 0.301 12 D C -1.081 175.204 176.300 -0.026 0.000 1.408 12 D CA -0.115 53.868 54.000 -0.030 0.000 0.808 12 D CB 0.177 40.963 40.800 -0.024 0.000 1.128 12 D HN 0.122 nan 8.370 nan 0.000 0.465 13 A N -0.016 122.772 122.820 -0.053 0.000 2.393 13 A HA 0.867 5.193 4.320 0.010 0.000 0.306 13 A C -0.796 176.763 177.584 -0.041 0.000 1.050 13 A CA -0.480 51.520 52.037 -0.063 0.000 0.724 13 A CB 1.685 20.585 19.000 -0.166 0.000 1.248 13 A HN 0.169 nan 8.150 nan 0.000 0.424 14 A N 1.037 123.842 122.820 -0.025 0.000 2.380 14 A HA 0.782 5.108 4.320 0.010 0.000 0.315 14 A C -0.910 176.645 177.584 -0.048 0.000 1.101 14 A CA -0.538 51.475 52.037 -0.040 0.000 0.771 14 A CB 1.413 20.386 19.000 -0.045 0.000 1.287 14 A HN 1.248 nan 8.150 nan 0.000 0.436 15 V N 2.084 121.954 119.914 -0.073 0.000 2.417 15 V HA 0.415 4.541 4.120 0.010 0.000 0.291 15 V C -0.526 175.518 176.094 -0.083 0.000 1.024 15 V CA -0.265 61.993 62.300 -0.070 0.000 0.861 15 V CB 1.197 32.962 31.823 -0.098 0.000 0.985 15 V HN 0.684 nan 8.190 nan 0.000 0.436 16 L N 6.233 127.450 121.223 -0.010 0.000 2.298 16 L HA 0.572 4.918 4.340 0.010 0.000 0.284 16 L C -0.745 176.171 176.870 0.076 0.000 1.013 16 L CA -0.411 54.459 54.840 0.049 0.000 0.824 16 L CB 1.394 43.556 42.059 0.171 0.000 1.221 16 L HN 0.416 nan 8.230 nan 0.000 0.418 17 L N 4.970 126.224 121.223 0.050 0.000 2.277 17 L HA 0.445 4.791 4.340 0.010 0.000 0.284 17 L C -0.449 176.487 176.870 0.109 0.000 1.028 17 L CA -0.671 54.243 54.840 0.125 0.000 0.835 17 L CB 1.654 43.742 42.059 0.049 0.000 1.215 17 L HN 0.320 nan 8.230 nan 0.000 0.425 18 V N 2.321 122.258 119.914 0.039 0.000 2.328 18 V HA 0.234 4.360 4.120 0.010 0.000 0.278 18 V C -0.181 175.787 176.094 -0.210 0.000 1.021 18 V CA -0.543 61.705 62.300 -0.087 0.000 0.838 18 V CB 0.999 32.758 31.823 -0.107 0.000 0.999 18 V HN 0.795 nan 8.190 nan 0.000 0.447 19 D N 2.153 122.468 120.400 -0.142 0.000 2.772 19 D HA -0.212 4.434 4.640 0.010 0.000 0.233 19 D C 0.184 176.414 176.300 -0.117 0.000 1.143 19 D CA 0.890 54.813 54.000 -0.128 0.000 0.700 19 D CB -1.450 39.264 40.800 -0.143 0.000 1.076 19 D HN 0.895 nan 8.370 nan 0.000 0.430 20 H N 0.582 119.650 119.070 -0.003 0.000 2.998 20 H HA 0.254 4.816 4.556 0.010 0.000 0.241 20 H C 0.731 176.078 175.328 0.033 0.000 1.852 20 H CA 0.335 56.405 56.048 0.036 0.000 1.419 20 H CB 0.203 29.979 29.762 0.022 0.000 1.793 20 H HN 0.198 nan 8.280 nan 0.000 0.553 21 Q N 0.416 120.275 119.800 0.098 0.000 2.226 21 Q HA 0.449 4.796 4.340 0.010 0.000 0.256 21 Q C 1.022 177.067 176.000 0.074 0.000 0.962 21 Q CA -0.367 55.482 55.803 0.076 0.000 0.887 21 Q CB 1.919 30.681 28.738 0.041 0.000 1.282 21 Q HN 0.627 nan 8.270 nan 0.000 0.449 22 A N 1.986 124.848 122.820 0.069 0.000 1.892 22 A HA -0.209 4.117 4.320 0.010 0.000 0.218 22 A C 1.810 179.420 177.584 0.043 0.000 1.188 22 A CA 2.280 54.353 52.037 0.060 0.000 0.631 22 A CB -1.288 17.744 19.000 0.053 0.000 0.822 22 A HN 0.953 nan 8.150 nan 0.000 0.447 23 G N -0.496 108.324 108.800 0.033 0.000 2.404 23 G HA2 -0.099 3.868 3.960 0.010 0.000 0.215 23 G HA3 -0.099 3.868 3.960 0.010 0.000 0.215 23 G C 1.537 176.440 174.900 0.004 0.000 1.174 23 G CA 0.893 46.005 45.100 0.020 0.000 0.780 23 G HN 0.430 nan 8.290 nan 0.000 0.537 24 L N 0.236 121.457 121.223 -0.004 0.000 2.127 24 L HA -0.011 4.335 4.340 0.010 0.000 0.211 24 L C 2.775 179.611 176.870 -0.057 0.000 1.089 24 L CA 0.380 55.195 54.840 -0.042 0.000 0.757 24 L CB -0.351 41.675 42.059 -0.054 0.000 0.899 24 L HN 0.184 nan 8.230 nan 0.000 0.434 25 L N -0.320 120.906 121.223 0.004 0.000 2.265 25 L HA -0.165 4.181 4.340 0.010 0.000 0.215 25 L C 2.762 179.612 176.870 -0.033 0.000 1.117 25 L CA 1.283 56.138 54.840 0.024 0.000 0.782 25 L CB -0.547 41.589 42.059 0.128 0.000 0.914 25 L HN 0.425 nan 8.230 nan 0.000 0.441 26 S N -0.297 115.387 115.700 -0.027 0.000 2.453 26 S HA -0.076 4.401 4.470 0.010 0.000 0.231 26 S C 1.790 176.350 174.600 -0.068 0.000 1.005 26 S CA 0.541 58.723 58.200 -0.030 0.000 0.949 26 S CB -0.356 62.841 63.200 -0.005 0.000 0.774 26 S HN 0.431 nan 8.310 nan 0.000 0.510 27 L N 1.382 122.533 121.223 -0.121 0.000 2.395 27 L HA 0.178 4.525 4.340 0.010 0.000 0.218 27 L C 0.334 177.006 176.870 -0.329 0.000 1.130 27 L CA 0.041 54.760 54.840 -0.202 0.000 0.826 27 L CB -0.341 41.530 42.059 -0.312 0.000 0.941 27 L HN 0.186 nan 8.230 nan 0.000 0.451 28 V N 1.432 121.155 119.914 -0.320 0.000 2.421 28 V HA 0.024 4.150 4.120 0.010 0.000 0.271 28 V C 1.019 176.944 176.094 -0.282 0.000 1.031 28 V CA 0.520 62.576 62.300 -0.407 0.000 1.032 28 V CB 0.496 31.957 31.823 -0.603 0.000 1.009 28 V HN 0.387 nan 8.190 nan 0.000 0.477 29 R N 2.030 122.391 120.500 -0.231 0.000 2.541 29 R HA 0.088 4.434 4.340 0.010 0.000 0.332 29 R C 1.126 177.351 176.300 -0.125 0.000 0.951 29 R CA 0.118 56.138 56.100 -0.133 0.000 1.136 29 R CB 0.428 30.691 30.300 -0.061 0.000 1.449 29 R HN 0.851 nan 8.270 nan 0.000 0.531 30 D N 0.568 120.862 120.400 -0.176 0.000 2.323 30 D HA -0.026 4.620 4.640 0.010 0.000 0.209 30 D C 0.565 176.796 176.300 -0.114 0.000 0.973 30 D CA 0.592 54.501 54.000 -0.151 0.000 0.874 30 D CB 0.559 41.244 40.800 -0.192 0.000 0.930 30 D HN 0.147 nan 8.370 nan 0.000 0.521 31 I N 1.636 122.125 120.570 -0.134 0.000 2.499 31 I HA 0.133 4.309 4.170 0.010 0.000 0.288 31 I C -0.420 175.687 176.117 -0.017 0.000 1.048 31 I CA -1.297 59.987 61.300 -0.027 0.000 1.062 31 I CB 2.077 40.114 38.000 0.062 0.000 1.238 31 I HN -0.144 nan 8.210 nan 0.000 0.426 32 E N 8.476 128.701 120.200 0.041 0.000 2.437 32 E HA 0.065 4.421 4.350 0.010 0.000 0.263 32 E C -1.964 174.701 176.600 0.109 0.000 1.030 32 E CA -0.939 55.491 56.400 0.050 0.000 0.934 32 E CB 0.245 29.975 29.700 0.051 0.000 0.943 32 E HN 0.314 nan 8.360 nan 0.000 0.444 33 P HA -0.228 nan 4.420 nan 0.000 0.216 33 P C 0.164 177.556 177.300 0.153 0.000 1.153 33 P CA 1.473 64.658 63.100 0.142 0.000 0.858 33 P CB 0.163 31.917 31.700 0.089 0.000 0.789 34 D N 0.241 120.708 120.400 0.111 0.000 2.097 34 D HA -0.146 4.500 4.640 0.010 0.000 0.197 34 D C 2.075 178.444 176.300 0.116 0.000 0.984 34 D CA 1.174 55.232 54.000 0.097 0.000 0.826 34 D CB -0.491 40.354 40.800 0.075 0.000 0.973 34 D HN 0.308 nan 8.370 nan 0.000 0.460 35 K N -0.235 120.250 120.400 0.141 0.000 2.057 35 K HA -0.146 4.180 4.320 0.010 0.000 0.206 35 K C 2.146 178.865 176.600 0.198 0.000 1.050 35 K CA 0.645 57.032 56.287 0.166 0.000 0.935 35 K CB -0.250 32.352 32.500 0.171 0.000 0.715 35 K HN -0.040 nan 8.250 nan 0.000 0.439 36 F N 2.392 122.385 119.950 0.071 0.000 2.102 36 F HA -0.178 4.355 4.527 0.010 0.000 0.298 36 F C 2.305 178.130 175.800 0.042 0.000 1.105 36 F CA 1.783 59.823 58.000 0.066 0.000 1.239 36 F CB -0.255 38.778 39.000 0.054 0.000 0.991 36 F HN -0.010 nan 8.300 nan 0.000 0.474 37 K N 0.164 120.588 120.400 0.040 0.000 2.032 37 K HA -0.291 4.035 4.320 0.010 0.000 0.209 37 K C 2.083 178.610 176.600 -0.122 0.000 1.048 37 K CA 1.856 58.104 56.287 -0.065 0.000 0.927 37 K CB -0.555 31.961 32.500 0.027 0.000 0.712 37 K HN 0.295 nan 8.250 nan 0.000 0.441 38 N N 0.962 119.642 118.700 -0.034 0.000 2.104 38 N HA -0.178 4.568 4.740 0.010 0.000 0.190 38 N C 1.463 176.845 175.510 -0.212 0.000 1.024 38 N CA 1.942 54.986 53.050 -0.011 0.000 0.853 38 N CB -0.195 38.354 38.487 0.103 0.000 1.008 38 N HN 0.243 nan 8.380 nan 0.000 0.424 39 N N -0.222 118.360 118.700 -0.197 0.000 2.120 39 N HA -0.094 4.652 4.740 0.010 0.000 0.188 39 N C 1.722 176.927 175.510 -0.509 0.000 1.024 39 N CA 1.029 53.890 53.050 -0.316 0.000 0.852 39 N CB -0.612 37.897 38.487 0.037 0.000 1.003 39 N HN 0.110 nan 8.380 nan 0.000 0.424 40 V N 1.620 121.213 119.914 -0.536 0.000 2.343 40 V HA -0.149 3.977 4.120 0.010 0.000 0.247 40 V C 2.298 178.118 176.094 -0.457 0.000 1.051 40 V CA 1.187 63.149 62.300 -0.562 0.000 1.036 40 V CB -0.512 30.900 31.823 -0.685 0.000 0.654 40 V HN 0.252 nan 8.190 nan 0.000 0.451 41 L N -0.044 120.941 121.223 -0.398 0.000 2.141 41 L HA -0.096 4.250 4.340 0.010 0.000 0.209 41 L C 2.707 179.239 176.870 -0.563 0.000 1.094 41 L CA 1.277 55.933 54.840 -0.307 0.000 0.763 41 L CB -0.820 41.175 42.059 -0.108 0.000 0.908 41 L HN 0.362 nan 8.230 nan 0.000 0.437 42 A N 0.289 122.462 122.820 -1.077 0.000 1.902 42 A HA -0.214 4.112 4.320 0.010 0.000 0.217 42 A C 2.212 179.291 177.584 -0.842 0.000 1.181 42 A CA 1.517 52.538 52.037 -1.693 0.000 0.623 42 A CB -0.600 16.869 19.000 -2.551 0.000 0.818 42 A HN 0.308 nan 8.150 nan 0.000 0.443 43 L N 0.190 121.072 121.223 -0.568 0.000 2.046 43 L HA -0.017 4.329 4.340 0.010 0.000 0.208 43 L C 2.393 179.213 176.870 -0.084 0.000 1.077 43 L CA 2.370 57.088 54.840 -0.203 0.000 0.747 43 L CB -1.169 40.806 42.059 -0.140 0.000 0.896 43 L HN 0.299 nan 8.230 nan 0.000 0.432 44 G N -1.216 107.526 108.800 -0.097 0.000 2.418 44 G HA2 -0.282 3.684 3.960 0.010 0.000 0.217 44 G HA3 -0.282 3.684 3.960 0.010 0.000 0.217 44 G C 1.261 176.251 174.900 0.151 0.000 1.158 44 G CA 0.877 46.063 45.100 0.144 0.000 0.771 44 G HN 0.418 nan 8.290 nan 0.000 0.545 45 D N 0.423 120.805 120.400 -0.030 0.000 2.144 45 D HA -0.103 4.543 4.640 0.010 0.000 0.199 45 D C 2.605 178.938 176.300 0.055 0.000 0.984 45 D CA 1.203 55.196 54.000 -0.013 0.000 0.834 45 D CB -0.309 40.481 40.800 -0.017 0.000 0.955 45 D HN 0.429 nan 8.370 nan 0.000 0.465 46 L N -0.778 120.488 121.223 0.073 0.000 2.109 46 L HA 0.177 4.523 4.340 0.010 0.000 0.207 46 L C 2.138 179.223 176.870 0.359 0.000 1.086 46 L CA 1.692 56.678 54.840 0.245 0.000 0.760 46 L CB -1.006 41.271 42.059 0.363 0.000 0.910 46 L HN -0.091 nan 8.230 nan 0.000 0.437 47 A N 0.449 123.439 122.820 0.282 0.000 1.902 47 A HA -0.229 4.097 4.320 0.010 0.000 0.217 47 A C 2.426 180.203 177.584 0.321 0.000 1.181 47 A CA 2.117 54.324 52.037 0.283 0.000 0.623 47 A CB -0.643 18.479 19.000 0.204 0.000 0.818 47 A HN 0.545 nan 8.150 nan 0.000 0.443 48 K N -1.567 119.027 120.400 0.323 0.000 2.025 48 K HA -0.172 4.154 4.320 0.010 0.000 0.207 48 K C 1.907 178.557 176.600 0.084 0.000 1.049 48 K CA 1.690 58.082 56.287 0.174 0.000 0.933 48 K CB -0.566 31.917 32.500 -0.029 0.000 0.714 48 K HN 0.447 nan 8.250 nan 0.000 0.438 49 Y N 0.101 120.350 120.300 -0.085 0.000 2.128 49 Y HA -0.183 4.373 4.550 0.009 0.000 0.284 49 Y C 1.279 176.997 175.900 -0.302 0.000 1.154 49 Y CA 1.806 59.749 58.100 -0.261 0.000 1.149 49 Y CB -0.316 37.868 38.460 -0.459 0.000 0.976 49 Y HN 0.073 nan 8.280 nan 0.000 0.505 50 F N 0.495 120.383 119.950 -0.102 0.000 2.811 50 F HA 0.097 4.629 4.527 0.009 0.000 0.301 50 F C 0.776 176.505 175.800 -0.117 0.000 1.151 50 F CA 0.772 58.663 58.000 -0.181 0.000 1.412 50 F CB -1.058 37.915 39.000 -0.045 0.000 1.113 50 F HN 0.041 nan 8.300 nan 0.000 0.579 51 N N 0.611 119.344 118.700 0.054 0.000 2.740 51 N HA -0.201 4.545 4.740 0.010 0.000 0.248 51 N C -0.978 174.579 175.510 0.078 0.000 1.062 51 N CA 0.072 53.154 53.050 0.054 0.000 0.704 51 N CB -1.264 37.220 38.487 -0.004 0.000 0.968 51 N HN 0.174 nan 8.380 nan 0.000 0.547 52 L N -0.004 121.285 121.223 0.110 0.000 2.305 52 L HA 0.456 4.802 4.340 0.010 0.000 0.281 52 L C -1.787 175.101 176.870 0.029 0.000 1.085 52 L CA -1.842 53.032 54.840 0.056 0.000 0.813 52 L CB 0.645 42.731 42.059 0.044 0.000 1.157 52 L HN -0.155 nan 8.230 nan 0.000 0.436 53 P HA 0.022 nan 4.420 nan 0.000 0.261 53 P C -0.813 176.441 177.300 -0.077 0.000 1.183 53 P CA 0.404 63.491 63.100 -0.021 0.000 0.761 53 P CB 0.524 32.208 31.700 -0.027 0.000 0.785 54 T N 4.355 118.833 114.554 -0.127 0.000 2.841 54 T HA 0.603 4.959 4.350 0.010 0.000 0.283 54 T C -0.016 174.543 174.700 -0.235 0.000 1.000 54 T CA -0.359 61.574 62.100 -0.278 0.000 0.977 54 T CB 0.757 69.216 68.868 -0.681 0.000 0.979 54 T HN 0.146 nan 8.240 nan 0.000 0.446 55 I N 3.352 123.792 120.570 -0.217 0.000 2.418 55 I HA 0.424 4.600 4.170 0.010 0.000 0.287 55 I C -0.696 175.358 176.117 -0.106 0.000 1.008 55 I CA -0.786 60.420 61.300 -0.156 0.000 1.104 55 I CB 1.471 39.340 38.000 -0.218 0.000 1.264 55 I HN 0.315 nan 8.210 nan 0.000 0.438 56 L N 5.286 126.447 121.223 -0.103 0.000 2.322 56 L HA 0.708 5.054 4.340 0.010 0.000 0.279 56 L C -0.015 176.737 176.870 -0.197 0.000 1.036 56 L CA -0.375 54.367 54.840 -0.162 0.000 0.807 56 L CB 1.912 43.825 42.059 -0.243 0.000 1.226 56 L HN 0.525 nan 8.230 nan 0.000 0.433 57 T N 0.662 115.103 114.554 -0.188 0.000 2.923 57 T HA 0.660 5.016 4.350 0.010 0.000 0.311 57 T C -0.831 173.748 174.700 -0.203 0.000 1.183 57 T CA -0.346 61.653 62.100 -0.169 0.000 1.020 57 T CB 1.777 70.638 68.868 -0.011 0.000 1.165 57 T HN 0.821 nan 8.240 nan 0.000 0.482 58 T N -0.168 114.291 114.554 -0.158 0.000 2.883 58 T HA 0.753 5.109 4.350 0.010 0.000 0.296 58 T C -0.768 173.907 174.700 -0.043 0.000 1.117 58 T CA -0.854 61.196 62.100 -0.083 0.000 1.006 58 T CB 1.730 70.588 68.868 -0.016 0.000 1.191 58 T HN 0.586 nan 8.240 nan 0.000 0.508 59 S N 0.664 116.345 115.700 -0.032 0.000 2.498 59 S HA 0.541 5.017 4.470 0.010 0.000 0.317 59 S C 0.771 175.374 174.600 0.004 0.000 1.090 59 S CA 0.157 58.344 58.200 -0.022 0.000 1.089 59 S CB -0.101 63.074 63.200 -0.042 0.000 0.997 59 S HN 2.224 nan 8.310 nan 0.000 0.470 60 A N 3.989 126.820 122.820 0.017 0.000 2.462 60 A HA -0.206 4.120 4.320 0.010 0.000 0.294 60 A C 1.242 178.846 177.584 0.033 0.000 1.461 60 A CA 1.535 53.587 52.037 0.026 0.000 0.765 60 A CB -2.177 16.835 19.000 0.019 0.000 1.071 60 A HN 1.093 nan 8.150 nan 0.000 0.401 61 E N -0.175 120.055 120.200 0.049 0.000 2.331 61 E HA -0.138 4.218 4.350 0.010 0.000 0.199 61 E C 0.860 177.490 176.600 0.050 0.000 1.008 61 E CA 1.318 57.754 56.400 0.059 0.000 0.843 61 E CB -0.690 29.070 29.700 0.099 0.000 0.761 61 E HN 1.079 nan 8.360 nan 0.000 0.507 62 T N -1.114 113.465 114.554 0.043 0.000 3.540 62 T HA 0.611 4.967 4.350 0.010 0.000 0.269 62 T C 0.155 174.871 174.700 0.027 0.000 1.481 62 T CA -0.332 61.788 62.100 0.033 0.000 1.224 62 T CB 0.837 69.723 68.868 0.029 0.000 1.192 62 T HN 0.310 nan 8.240 nan 0.000 0.756 63 G N 1.732 110.548 108.800 0.027 0.000 2.494 63 G HA2 0.492 4.458 3.960 0.010 0.000 0.308 63 G HA3 0.492 4.458 3.960 0.010 0.000 0.308 63 G C -2.373 172.541 174.900 0.023 0.000 1.263 63 G CA -0.934 44.179 45.100 0.023 0.000 0.840 63 G HN 0.024 nan 8.290 nan 0.000 0.479 64 P HA -0.052 nan 4.420 nan 0.000 0.218 64 P C 1.512 178.824 177.300 0.020 0.000 1.148 64 P CA 1.079 64.191 63.100 0.020 0.000 0.822 64 P CB 0.140 31.852 31.700 0.019 0.000 0.784 65 N N -0.592 118.119 118.700 0.019 0.000 2.149 65 N HA -0.046 4.700 4.740 0.010 0.000 0.188 65 N C 1.189 176.714 175.510 0.024 0.000 1.019 65 N CA 1.706 54.766 53.050 0.015 0.000 0.857 65 N CB -0.851 37.643 38.487 0.011 0.000 0.997 65 N HN 0.207 nan 8.380 nan 0.000 0.426 66 G N -0.074 108.745 108.800 0.031 0.000 2.795 66 G HA2 -0.180 3.786 3.960 0.010 0.000 0.664 66 G HA3 -0.180 3.786 3.960 0.010 0.000 0.664 66 G C -2.836 172.098 174.900 0.056 0.000 1.381 66 G CA -0.446 44.679 45.100 0.040 0.000 0.853 66 G HN 0.155 nan 8.290 nan 0.000 0.545 67 P HA 0.451 nan 4.420 nan 0.000 0.274 67 P C 0.171 177.534 177.300 0.105 0.000 1.246 67 P CA -0.631 62.525 63.100 0.094 0.000 0.795 67 P CB 1.061 32.809 31.700 0.080 0.000 1.006 68 L N 2.714 124.026 121.223 0.149 0.000 2.485 68 L HA 0.039 4.385 4.340 0.010 0.000 0.275 68 L C 0.251 177.193 176.870 0.121 0.000 1.207 68 L CA -0.113 54.809 54.840 0.138 0.000 0.855 68 L CB 0.147 42.315 42.059 0.182 0.000 1.114 68 L HN 0.222 nan 8.230 nan 0.000 0.485 69 V N 3.999 123.975 119.914 0.104 0.000 2.617 69 V HA 0.077 4.203 4.120 0.010 0.000 0.304 69 V C -1.596 174.544 176.094 0.077 0.000 1.040 69 V CA -0.770 61.577 62.300 0.079 0.000 1.149 69 V CB -0.200 31.660 31.823 0.061 0.000 0.914 69 V HN 0.877 nan 8.190 nan 0.000 0.487 70 P HA -0.167 nan 4.420 nan 0.000 0.217 70 P C 1.468 178.795 177.300 0.044 0.000 1.151 70 P CA 1.845 64.977 63.100 0.054 0.000 0.849 70 P CB 0.209 31.930 31.700 0.035 0.000 0.787 71 E N -0.691 119.525 120.200 0.027 0.000 2.058 71 E HA -0.168 4.188 4.350 0.010 0.000 0.194 71 E C 2.000 178.615 176.600 0.024 0.000 0.997 71 E CA 1.111 57.514 56.400 0.005 0.000 0.801 71 E CB -0.994 28.698 29.700 -0.014 0.000 0.746 71 E HN 0.229 nan 8.360 nan 0.000 0.450 72 L N 0.457 121.723 121.223 0.072 0.000 2.056 72 L HA -0.167 4.179 4.340 0.010 0.000 0.207 72 L C 2.511 179.520 176.870 0.232 0.000 1.078 72 L CA 1.235 56.182 54.840 0.179 0.000 0.749 72 L CB -0.410 41.739 42.059 0.150 0.000 0.901 72 L HN 0.068 nan 8.230 nan 0.000 0.433 73 K N 0.379 120.891 120.400 0.187 0.000 2.032 73 K HA -0.209 4.117 4.320 0.010 0.000 0.209 73 K C 2.142 178.813 176.600 0.120 0.000 1.048 73 K CA 1.550 57.962 56.287 0.207 0.000 0.927 73 K CB -0.116 32.490 32.500 0.178 0.000 0.712 73 K HN 0.284 nan 8.250 nan 0.000 0.441 74 A N 0.625 123.476 122.820 0.051 0.000 1.930 74 A HA -0.203 4.123 4.320 0.010 0.000 0.217 74 A C 2.004 179.540 177.584 -0.080 0.000 1.175 74 A CA 1.530 53.562 52.037 -0.008 0.000 0.627 74 A CB -0.457 18.530 19.000 -0.021 0.000 0.815 74 A HN 0.514 nan 8.150 nan 0.000 0.443 75 Q N -1.984 117.723 119.800 -0.154 0.000 2.245 75 Q HA -0.004 4.342 4.340 0.010 0.000 0.201 75 Q C -0.559 175.006 176.000 -0.724 0.000 0.955 75 Q CA 0.769 56.292 55.803 -0.465 0.000 0.870 75 Q CB 0.088 28.447 28.738 -0.632 0.000 0.945 75 Q HN 0.584 nan 8.270 nan 0.000 0.461 76 F N 0.424 120.391 119.950 0.028 0.000 2.542 76 F HA 0.325 4.858 4.527 0.010 0.000 0.323 76 F C -1.838 173.996 175.800 0.056 0.000 1.411 76 F CA -2.053 55.969 58.000 0.037 0.000 1.124 76 F CB 1.374 40.397 39.000 0.038 0.000 1.331 76 F HN 0.063 nan 8.300 nan 0.000 0.560 77 P HA -0.113 nan 4.420 nan 0.000 0.220 77 P C 0.422 177.781 177.300 0.099 0.000 1.148 77 P CA 1.397 64.552 63.100 0.093 0.000 0.803 77 P CB 0.512 32.231 31.700 0.033 0.000 0.782 78 D N -0.626 119.839 120.400 0.108 0.000 2.369 78 D HA 0.203 4.849 4.640 0.010 0.000 0.211 78 D C 0.936 177.299 176.300 0.106 0.000 1.077 78 D CA -0.015 54.038 54.000 0.088 0.000 0.842 78 D CB 0.116 40.954 40.800 0.063 0.000 0.947 78 D HN 0.123 nan 8.370 nan 0.000 0.509 79 A N 1.599 124.513 122.820 0.157 0.000 2.386 79 A HA 0.426 4.752 4.320 0.010 0.000 0.248 79 A C -2.181 175.467 177.584 0.108 0.000 1.082 79 A CA -0.911 51.198 52.037 0.119 0.000 0.789 79 A CB -0.089 18.984 19.000 0.121 0.000 1.025 79 A HN -0.114 nan 8.150 nan 0.000 0.490 80 P HA 0.134 nan 4.420 nan 0.000 0.264 80 P C -1.270 176.102 177.300 0.121 0.000 1.193 80 P CA 0.784 63.919 63.100 0.059 0.000 0.763 80 P CB 0.073 31.760 31.700 -0.022 0.000 0.810 81 Y N 4.536 124.854 120.300 0.030 0.000 2.426 81 Y HA 0.465 5.021 4.550 0.010 0.000 0.325 81 Y C -1.056 174.877 175.900 0.055 0.000 0.989 81 Y CA -1.133 56.997 58.100 0.050 0.000 1.284 81 Y CB 0.412 38.902 38.460 0.050 0.000 1.104 81 Y HN 0.164 nan 8.280 nan 0.000 0.481 82 I N 5.917 126.582 120.570 0.159 0.000 2.307 82 I HA 0.449 4.625 4.170 0.010 0.000 0.287 82 I C 0.123 176.320 176.117 0.132 0.000 1.054 82 I CA -0.330 61.072 61.300 0.171 0.000 1.218 82 I CB 1.270 39.379 38.000 0.181 0.000 1.398 82 I HN 0.734 nan 8.210 nan 0.000 0.475 83 A N 7.435 130.389 122.820 0.223 0.000 2.415 83 A HA 0.472 4.798 4.320 0.010 0.000 0.309 83 A C 0.341 177.981 177.584 0.092 0.000 1.356 83 A CA -0.610 51.536 52.037 0.182 0.000 0.998 83 A CB -0.215 18.928 19.000 0.240 0.000 1.145 83 A HN 0.637 nan 8.150 nan 0.000 0.545 84 R N 3.733 124.258 120.500 0.042 0.000 2.316 84 R HA 0.232 4.578 4.340 0.010 0.000 0.314 84 R C -1.933 174.381 176.300 0.023 0.000 1.069 84 R CA -1.393 54.718 56.100 0.019 0.000 0.959 84 R CB 0.630 30.915 30.300 -0.026 0.000 0.987 84 R HN 0.462 nan 8.270 nan 0.000 0.446 85 P HA 0.022 nan 4.420 nan 0.000 0.231 85 P C 0.699 178.011 177.300 0.020 0.000 1.168 85 P CA 0.787 63.903 63.100 0.026 0.000 0.779 85 P CB 0.586 32.303 31.700 0.027 0.000 0.844 86 G N -1.671 107.139 108.800 0.017 0.000 2.327 86 G HA2 0.003 3.969 3.960 0.010 0.000 0.193 86 G HA3 0.003 3.969 3.960 0.010 0.000 0.193 86 G C 0.099 175.010 174.900 0.019 0.000 1.535 86 G CA -0.226 44.885 45.100 0.018 0.000 0.598 86 G HN 0.169 nan 8.290 nan 0.000 1.134 87 N N 1.250 119.959 118.700 0.015 0.000 2.440 87 N HA 0.219 4.965 4.740 0.010 0.000 0.265 87 N C 1.234 176.753 175.510 0.015 0.000 1.239 87 N CA -0.191 52.871 53.050 0.020 0.000 0.909 87 N CB 1.458 39.953 38.487 0.013 0.000 1.066 87 N HN 0.152 nan 8.380 nan 0.000 0.474 88 I N 1.091 121.692 120.570 0.052 0.000 2.193 88 I HA -0.157 4.019 4.170 0.010 0.000 0.240 88 I C 0.998 177.162 176.117 0.079 0.000 1.084 88 I CA 0.658 61.998 61.300 0.065 0.000 1.365 88 I CB -0.152 37.925 38.000 0.128 0.000 1.064 88 I HN 0.564 nan 8.210 nan 0.000 0.410 89 N N 1.771 120.574 118.700 0.172 0.000 2.411 89 N HA 0.138 4.884 4.740 0.010 0.000 0.259 89 N C 0.695 176.227 175.510 0.036 0.000 1.103 89 N CA 0.403 53.573 53.050 0.200 0.000 0.954 89 N CB 1.518 40.169 38.487 0.274 0.000 1.085 89 N HN 0.190 nan 8.380 nan 0.000 0.485 90 A N 5.000 127.733 122.820 -0.145 0.000 1.986 90 A HA -0.159 4.167 4.320 0.010 0.000 0.220 90 A C 1.866 179.293 177.584 -0.262 0.000 1.171 90 A CA 0.768 52.504 52.037 -0.502 0.000 0.640 90 A CB -0.886 17.337 19.000 -1.295 0.000 0.811 90 A HN 0.895 nan 8.150 nan 0.000 0.451 91 W N 0.740 121.975 121.300 -0.109 0.000 2.421 91 W HA -0.118 4.548 4.660 0.010 0.000 0.270 91 W C 0.427 177.003 176.519 0.094 0.000 1.233 91 W CA 1.650 59.065 57.345 0.118 0.000 1.226 91 W CB -0.041 29.489 29.460 0.116 0.000 1.121 91 W HN 0.395 nan 8.180 nan 0.000 0.579 92 D N -0.373 120.133 120.400 0.177 0.000 2.363 92 D HA -0.078 4.568 4.640 0.010 0.000 0.220 92 D C 0.523 176.848 176.300 0.042 0.000 0.994 92 D CA 0.711 54.776 54.000 0.107 0.000 0.890 92 D CB -0.320 40.535 40.800 0.092 0.000 0.906 92 D HN 0.023 nan 8.370 nan 0.000 0.530 93 N N 1.503 120.212 118.700 0.016 0.000 2.414 93 N HA -0.010 4.736 4.740 0.010 0.000 0.256 93 N C 0.751 176.265 175.510 0.006 0.000 1.029 93 N CA 0.067 53.127 53.050 0.017 0.000 0.948 93 N CB 1.157 39.656 38.487 0.019 0.000 1.102 93 N HN -0.003 nan 8.380 nan 0.000 0.496 94 E N 2.239 122.434 120.200 -0.007 0.000 2.118 94 E HA -0.195 4.162 4.350 0.010 0.000 0.195 94 E C 0.327 176.900 176.600 -0.045 0.000 0.992 94 E CA 1.226 57.604 56.400 -0.036 0.000 0.804 94 E CB 0.230 29.919 29.700 -0.017 0.000 0.741 94 E HN 0.614 nan 8.360 nan 0.000 0.458 95 D N 0.157 120.554 120.400 -0.005 0.000 2.144 95 D HA -0.142 4.504 4.640 0.010 0.000 0.199 95 D C 1.591 177.875 176.300 -0.026 0.000 0.984 95 D CA 0.663 54.659 54.000 -0.007 0.000 0.834 95 D CB -0.280 40.537 40.800 0.029 0.000 0.955 95 D HN 0.084 nan 8.370 nan 0.000 0.465 96 F N 1.332 121.194 119.950 -0.146 0.000 2.075 96 F HA -0.220 4.313 4.527 0.010 0.000 0.297 96 F C 2.223 177.828 175.800 -0.325 0.000 1.113 96 F CA 1.128 59.013 58.000 -0.193 0.000 1.218 96 F CB -0.360 38.536 39.000 -0.173 0.000 0.984 96 F HN -0.211 nan 8.300 nan 0.000 0.472 97 V N 0.628 120.315 119.914 -0.377 0.000 2.332 97 V HA -0.329 3.797 4.120 0.010 0.000 0.248 97 V C 2.441 178.275 176.094 -0.434 0.000 1.055 97 V CA 2.220 64.098 62.300 -0.704 0.000 1.038 97 V CB -0.797 30.587 31.823 -0.732 0.000 0.651 97 V HN 0.285 nan 8.190 nan 0.000 0.450 98 K N -0.053 120.190 120.400 -0.261 0.000 2.032 98 K HA -0.186 4.140 4.320 0.010 0.000 0.209 98 K C 2.325 178.817 176.600 -0.180 0.000 1.048 98 K CA 1.587 57.777 56.287 -0.162 0.000 0.927 98 K CB -0.413 32.026 32.500 -0.100 0.000 0.712 98 K HN 0.483 nan 8.250 nan 0.000 0.441 99 A N 0.701 123.378 122.820 -0.239 0.000 1.902 99 A HA -0.131 4.195 4.320 0.010 0.000 0.217 99 A C 2.300 179.714 177.584 -0.284 0.000 1.181 99 A CA 1.502 53.398 52.037 -0.236 0.000 0.623 99 A CB -0.643 18.204 19.000 -0.256 0.000 0.818 99 A HN 0.101 nan 8.150 nan 0.000 0.443 100 V N 0.262 119.904 119.914 -0.454 0.000 2.261 100 V HA -0.294 3.832 4.120 0.010 0.000 0.246 100 V C 2.438 178.443 176.094 -0.149 0.000 1.047 100 V CA 2.435 64.496 62.300 -0.398 0.000 1.015 100 V CB -0.702 30.763 31.823 -0.597 0.000 0.642 100 V HN 0.555 nan 8.190 nan 0.000 0.446 101 K N 0.237 120.588 120.400 -0.081 0.000 2.211 101 K HA -0.059 4.267 4.320 0.010 0.000 0.203 101 K C 2.172 178.794 176.600 0.037 0.000 1.050 101 K CA 1.276 57.618 56.287 0.091 0.000 0.945 101 K CB -0.357 32.204 32.500 0.101 0.000 0.732 101 K HN 0.481 nan 8.250 nan 0.000 0.451 102 A N 1.412 124.214 122.820 -0.029 0.000 2.121 102 A HA -0.127 4.199 4.320 0.010 0.000 0.218 102 A C 2.184 179.759 177.584 -0.015 0.000 1.154 102 A CA 1.833 53.855 52.037 -0.024 0.000 0.679 102 A CB -0.855 18.118 19.000 -0.045 0.000 0.795 102 A HN 0.468 nan 8.150 nan 0.000 0.458 103 T N -3.775 110.767 114.554 -0.020 0.000 2.915 103 T HA 0.244 4.600 4.350 0.010 0.000 0.269 103 T C 1.634 176.346 174.700 0.021 0.000 1.071 103 T CA 1.319 63.413 62.100 -0.010 0.000 1.132 103 T CB -0.589 68.264 68.868 -0.024 0.000 0.878 103 T HN 1.678 nan 8.240 nan 0.000 0.479 104 G N 1.417 110.247 108.800 0.050 0.000 2.155 104 G HA2 -0.225 3.741 3.960 0.010 0.000 0.257 104 G HA3 -0.225 3.741 3.960 0.010 0.000 0.257 104 G C -0.066 174.879 174.900 0.075 0.000 0.983 104 G CA 0.185 45.319 45.100 0.057 0.000 0.676 104 G HN 0.632 nan 8.290 nan 0.000 0.528 105 K N -0.145 120.321 120.400 0.111 0.000 2.156 105 K HA 0.480 4.806 4.320 0.010 0.000 0.271 105 K C 0.934 177.677 176.600 0.238 0.000 0.995 105 K CA -0.782 55.577 56.287 0.121 0.000 0.890 105 K CB 1.795 34.340 32.500 0.076 0.000 1.073 105 K HN 0.137 nan 8.250 nan 0.000 0.454 106 K N 1.991 122.495 120.400 0.173 0.000 2.167 106 K HA -0.054 4.273 4.320 0.010 0.000 0.203 106 K C 0.023 176.824 176.600 0.335 0.000 1.052 106 K CA 1.371 57.778 56.287 0.201 0.000 0.956 106 K CB 0.380 32.925 32.500 0.076 0.000 0.735 106 K HN 0.524 nan 8.250 nan 0.000 0.451 107 Q N 0.621 120.567 119.800 0.243 0.000 2.241 107 Q HA 0.423 4.769 4.340 0.010 0.000 0.254 107 Q C -0.977 175.146 176.000 0.206 0.000 0.917 107 Q CA -0.504 55.467 55.803 0.279 0.000 0.919 107 Q CB 1.929 30.753 28.738 0.144 0.000 1.237 107 Q HN 0.097 nan 8.270 nan 0.000 0.434 108 L N 3.693 125.069 121.223 0.255 0.000 2.349 108 L HA 0.546 4.892 4.340 0.010 0.000 0.278 108 L C -0.668 176.312 176.870 0.182 0.000 0.996 108 L CA -0.667 54.249 54.840 0.128 0.000 0.825 108 L CB 1.415 43.490 42.059 0.027 0.000 1.243 108 L HN 0.526 nan 8.230 nan 0.000 0.412 109 I N 4.771 125.394 120.570 0.089 0.000 2.307 109 I HA 0.392 4.568 4.170 0.010 0.000 0.289 109 I C -0.259 175.911 176.117 0.088 0.000 1.021 109 I CA -0.135 61.221 61.300 0.093 0.000 1.224 109 I CB 1.045 39.047 38.000 0.003 0.000 1.376 109 I HN 0.426 nan 8.210 nan 0.000 0.470 110 I N 5.858 126.496 120.570 0.114 0.000 2.474 110 I HA 0.814 4.991 4.170 0.010 0.000 0.294 110 I C -0.083 176.103 176.117 0.115 0.000 1.005 110 I CA -0.528 60.837 61.300 0.107 0.000 1.113 110 I CB 1.999 40.061 38.000 0.103 0.000 1.289 110 I HN 0.606 nan 8.210 nan 0.000 0.436 111 A N 3.668 126.568 122.820 0.132 0.000 2.606 111 A HA 1.003 5.329 4.320 0.010 0.000 0.293 111 A C -0.510 177.148 177.584 0.124 0.000 1.082 111 A CA -0.153 51.989 52.037 0.176 0.000 0.685 111 A CB 1.978 21.119 19.000 0.235 0.000 1.284 111 A HN 1.041 nan 8.150 nan 0.000 0.408 112 G N -1.532 107.245 108.800 -0.038 0.000 2.333 112 G HA2 0.628 4.594 3.960 0.010 0.000 0.288 112 G HA3 0.628 4.594 3.960 0.010 0.000 0.288 112 G C -1.377 173.329 174.900 -0.323 0.000 1.286 112 G CA 0.465 45.248 45.100 -0.529 0.000 0.865 112 G HN 2.266 nan 8.290 nan 0.000 0.506 113 V N -0.477 119.234 119.914 -0.339 0.000 2.808 113 V HA 0.805 4.931 4.120 0.010 0.000 0.308 113 V C -0.078 175.882 176.094 -0.223 0.000 1.099 113 V CA -0.061 62.106 62.300 -0.222 0.000 0.920 113 V CB 1.403 33.127 31.823 -0.166 0.000 1.014 113 V HN 2.052 nan 8.190 nan 0.000 0.425 114 V N 3.090 122.862 119.914 -0.236 0.000 2.686 114 V HA 0.484 4.610 4.120 0.010 0.000 0.295 114 V C 1.469 177.450 176.094 -0.189 0.000 1.057 114 V CA 0.875 63.018 62.300 -0.261 0.000 1.012 114 V CB 0.658 32.272 31.823 -0.348 0.000 1.006 114 V HN 1.009 nan 8.190 nan 0.000 0.477 115 T N 2.356 116.832 114.554 -0.129 0.000 2.649 115 T HA -0.225 4.131 4.350 0.010 0.000 0.268 115 T C 1.503 176.174 174.700 -0.047 0.000 1.036 115 T CA 2.340 64.419 62.100 -0.035 0.000 1.157 115 T CB -0.382 68.516 68.868 0.049 0.000 0.861 115 T HN 1.032 nan 8.240 nan 0.000 0.445 116 E N 1.137 121.296 120.200 -0.068 0.000 2.482 116 E HA 0.022 4.378 4.350 0.010 0.000 0.196 116 E C 1.585 177.996 176.600 -0.316 0.000 1.047 116 E CA 0.450 56.811 56.400 -0.064 0.000 0.869 116 E CB -0.127 29.582 29.700 0.016 0.000 0.836 116 E HN 0.445 nan 8.360 nan 0.000 0.520 117 V N 0.034 119.642 119.914 -0.509 0.000 3.264 117 V HA -0.076 4.050 4.120 0.010 0.000 0.217 117 V C 2.325 177.934 176.094 -0.808 0.000 1.236 117 V CA 0.647 62.263 62.300 -1.139 0.000 1.287 117 V CB -0.243 31.156 31.823 -0.706 0.000 1.241 117 V HN 0.307 nan 8.190 nan 0.000 0.518 118 C N 0.362 119.414 119.300 -0.412 0.000 2.432 118 C HA 0.015 4.481 4.460 0.010 0.000 0.282 118 C C 2.542 177.434 174.990 -0.163 0.000 1.388 118 C CA 0.667 59.532 59.018 -0.256 0.000 1.777 118 C CB -0.648 26.963 27.740 -0.214 0.000 1.882 118 C HN 0.447 nan 8.230 nan 0.000 0.520 119 V N 0.694 120.525 119.914 -0.138 0.000 2.490 119 V HA 0.061 4.187 4.120 0.010 0.000 0.238 119 V C 2.671 178.769 176.094 0.006 0.000 1.056 119 V CA 1.689 63.966 62.300 -0.038 0.000 1.075 119 V CB -1.279 30.545 31.823 0.002 0.000 0.746 119 V HN 0.436 nan 8.190 nan 0.000 0.479 120 A N 0.375 123.195 122.820 0.000 0.000 1.883 120 A HA -0.196 4.130 4.320 0.010 0.000 0.217 120 A C 2.075 179.804 177.584 0.242 0.000 1.186 120 A CA 1.943 54.044 52.037 0.107 0.000 0.624 120 A CB -0.717 18.366 19.000 0.139 0.000 0.822 120 A HN 0.423 nan 8.150 nan 0.000 0.444 121 F N 0.489 120.438 119.950 -0.000 0.000 2.046 121 F HA -0.083 4.450 4.527 0.010 0.000 0.297 121 F C 0.009 175.796 175.800 -0.021 0.000 1.123 121 F CA 1.333 59.329 58.000 -0.007 0.000 1.199 121 F CB -2.186 36.817 39.000 0.004 0.000 0.972 121 F HN 0.255 nan 8.300 nan 0.000 0.474 122 P HA -0.069 nan 4.420 nan 0.000 0.221 122 P C 1.437 178.710 177.300 -0.044 0.000 1.150 122 P CA 1.944 65.132 63.100 0.147 0.000 0.800 122 P CB -0.177 31.665 31.700 0.237 0.000 0.787 123 A N 0.592 123.414 122.820 0.003 0.000 1.877 123 A HA -0.140 4.186 4.320 0.010 0.000 0.216 123 A C 2.426 179.943 177.584 -0.112 0.000 1.186 123 A CA 1.437 53.445 52.037 -0.048 0.000 0.620 123 A CB -1.602 17.402 19.000 0.007 0.000 0.822 123 A HN 0.125 nan 8.150 nan 0.000 0.443 124 L N -0.617 120.569 121.223 -0.063 0.000 2.056 124 L HA -0.140 4.206 4.340 0.010 0.000 0.207 124 L C 2.847 179.604 176.870 -0.188 0.000 1.078 124 L CA 1.393 56.183 54.840 -0.084 0.000 0.749 124 L CB -0.517 41.529 42.059 -0.021 0.000 0.901 124 L HN 0.314 nan 8.230 nan 0.000 0.433 125 S N 0.090 115.619 115.700 -0.286 0.000 2.368 125 S HA -0.164 4.312 4.470 0.010 0.000 0.225 125 S C 2.213 176.317 174.600 -0.827 0.000 1.030 125 S CA 1.259 59.149 58.200 -0.516 0.000 0.999 125 S CB -0.287 62.545 63.200 -0.613 0.000 0.844 125 S HN 0.493 nan 8.310 nan 0.000 0.459 126 A N 1.266 123.475 122.820 -1.018 0.000 1.933 126 A HA -0.018 4.308 4.320 0.010 0.000 0.218 126 A C 2.062 179.538 177.584 -0.180 0.000 1.175 126 A CA 1.089 52.614 52.037 -0.854 0.000 0.628 126 A CB -0.666 17.874 19.000 -0.766 0.000 0.814 126 A HN 0.481 nan 8.150 nan 0.000 0.444 127 I N -0.618 119.852 120.570 -0.167 0.000 2.226 127 I HA -0.259 3.917 4.170 0.010 0.000 0.245 127 I C 2.559 178.641 176.117 -0.057 0.000 1.100 127 I CA 1.792 63.052 61.300 -0.067 0.000 1.374 127 I CB -0.271 37.684 38.000 -0.076 0.000 1.057 127 I HN 0.548 nan 8.210 nan 0.000 0.413 128 E N 1.115 121.258 120.200 -0.095 0.000 2.153 128 E HA -0.239 4.117 4.350 0.010 0.000 0.194 128 E C 1.758 178.346 176.600 -0.019 0.000 0.988 128 E CA 1.095 57.460 56.400 -0.059 0.000 0.811 128 E CB 0.076 29.735 29.700 -0.068 0.000 0.746 128 E HN 0.459 nan 8.360 nan 0.000 0.466 129 E N -0.963 119.241 120.200 0.007 0.000 2.511 129 E HA -0.030 4.326 4.350 0.010 0.000 0.196 129 E C 0.965 177.562 176.600 -0.005 0.000 1.066 129 E CA 0.591 57.052 56.400 0.102 0.000 0.871 129 E CB 0.481 30.392 29.700 0.353 0.000 0.863 129 E HN 0.515 nan 8.360 nan 0.000 0.520 130 G N 0.989 109.775 108.800 -0.024 0.000 2.176 130 G HA2 -0.243 3.723 3.960 0.010 0.000 0.232 130 G HA3 -0.243 3.723 3.960 0.010 0.000 0.232 130 G C 0.027 174.845 174.900 -0.136 0.000 0.986 130 G CA -0.323 44.714 45.100 -0.105 0.000 0.643 130 G HN 0.148 nan 8.290 nan 0.000 0.522 131 F N 1.505 121.446 119.950 -0.016 0.000 2.382 131 F HA 0.478 5.011 4.527 0.010 0.000 0.331 131 F C 0.626 176.417 175.800 -0.014 0.000 1.121 131 F CA -0.372 57.635 58.000 0.011 0.000 1.183 131 F CB 0.688 39.707 39.000 0.031 0.000 1.207 131 F HN -0.105 nan 8.300 nan 0.000 0.555 132 D N 1.838 122.381 120.400 0.238 0.000 2.313 132 D HA 0.300 4.946 4.640 0.010 0.000 0.239 132 D C -0.629 175.744 176.300 0.122 0.000 1.142 132 D CA 0.064 54.124 54.000 0.100 0.000 0.847 132 D CB 1.514 42.414 40.800 0.168 0.000 1.082 132 D HN 0.037 nan 8.370 nan 0.000 0.480 133 V N 3.419 123.280 119.914 -0.088 0.000 2.435 133 V HA 0.416 4.542 4.120 0.010 0.000 0.290 133 V C -0.387 175.556 176.094 -0.252 0.000 1.030 133 V CA -0.677 61.602 62.300 -0.035 0.000 0.881 133 V CB 0.966 32.764 31.823 -0.041 0.000 0.983 133 V HN 0.288 nan 8.190 nan 0.000 0.445 134 F N 3.233 123.182 119.950 -0.001 0.000 2.460 134 F HA 0.541 5.074 4.527 0.010 0.000 0.341 134 F C -0.028 175.765 175.800 -0.011 0.000 1.130 134 F CA -0.794 57.198 58.000 -0.012 0.000 0.962 134 F CB 1.815 40.808 39.000 -0.011 0.000 1.171 134 F HN 0.155 nan 8.300 nan 0.000 0.436 135 V N 4.336 124.306 119.914 0.092 0.000 2.432 135 V HA 0.289 4.415 4.120 0.010 0.000 0.275 135 V C -0.107 176.020 176.094 0.055 0.000 1.043 135 V CA -0.820 61.514 62.300 0.057 0.000 0.925 135 V CB 1.541 33.360 31.823 -0.008 0.000 0.985 135 V HN 0.462 nan 8.190 nan 0.000 0.466 136 V N 5.067 125.039 119.914 0.097 0.000 2.299 136 V HA 0.094 4.220 4.120 0.010 0.000 0.255 136 V C 1.580 177.756 176.094 0.137 0.000 1.100 136 V CA 0.361 62.731 62.300 0.117 0.000 0.938 136 V CB 0.317 32.232 31.823 0.153 0.000 1.139 136 V HN 1.107 nan 8.190 nan 0.000 0.490 137 T N -0.064 114.536 114.554 0.076 0.000 2.962 137 T HA -0.159 4.197 4.350 0.010 0.000 0.270 137 T C 1.177 176.062 174.700 0.308 0.000 1.088 137 T CA 1.264 63.460 62.100 0.160 0.000 1.127 137 T CB -0.212 68.599 68.868 -0.094 0.000 0.883 137 T HN 0.702 nan 8.240 nan 0.000 0.493 138 D N 1.116 121.677 120.400 0.268 0.000 2.339 138 D HA 0.300 4.946 4.640 0.010 0.000 0.217 138 D C 1.347 177.860 176.300 0.354 0.000 1.050 138 D CA 0.337 54.534 54.000 0.329 0.000 0.856 138 D CB -0.202 40.765 40.800 0.279 0.000 0.922 138 D HN 0.575 nan 8.370 nan 0.000 0.518 139 A N -0.397 122.604 122.820 0.302 0.000 2.538 139 A HA 0.437 4.763 4.320 0.010 0.000 0.269 139 A C 0.305 178.128 177.584 0.399 0.000 1.231 139 A CA -0.463 51.671 52.037 0.161 0.000 0.948 139 A CB 0.377 19.416 19.000 0.064 0.000 1.110 139 A HN 0.061 nan 8.150 nan 0.000 0.529 140 S N -0.349 115.665 115.700 0.523 0.000 2.500 140 S HA 0.719 5.195 4.470 0.010 0.000 0.301 140 S C 0.053 174.874 174.600 0.368 0.000 1.092 140 S CA -0.257 58.198 58.200 0.425 0.000 1.030 140 S CB 1.769 65.116 63.200 0.245 0.000 1.031 140 S HN 0.671 nan 8.310 nan 0.000 0.483 141 G N 0.316 109.158 108.800 0.070 0.000 2.574 141 G HA2 0.745 4.711 3.960 0.010 0.000 0.299 141 G HA3 0.745 4.711 3.960 0.010 0.000 0.299 141 G C -0.878 173.820 174.900 -0.336 0.000 1.298 141 G CA -0.524 44.353 45.100 -0.372 0.000 0.952 141 G HN 0.679 nan 8.290 nan 0.000 0.477 142 T N -1.088 113.244 114.554 -0.370 0.000 2.645 142 T HA 0.438 4.794 4.350 0.010 0.000 0.300 142 T C 0.506 174.959 174.700 -0.411 0.000 1.210 142 T CA -0.448 61.401 62.100 -0.419 0.000 1.034 142 T CB 0.511 69.249 68.868 -0.218 0.000 1.537 142 T HN 0.182 nan 8.240 nan 0.000 0.492 143 F N 1.880 121.745 119.950 -0.141 0.000 2.095 143 F HA 0.118 4.651 4.527 0.010 0.000 0.298 143 F C 1.418 177.140 175.800 -0.130 0.000 1.104 143 F CA 1.473 59.399 58.000 -0.123 0.000 1.232 143 F CB -0.296 38.645 39.000 -0.097 0.000 0.987 143 F HN 0.752 nan 8.300 nan 0.000 0.475 144 N N -2.753 115.972 118.700 0.041 0.000 3.308 144 N HA 0.135 4.881 4.740 0.010 0.000 0.276 144 N C -0.147 175.265 175.510 -0.164 0.000 1.533 144 N CA -0.636 52.380 53.050 -0.056 0.000 0.878 144 N CB 0.379 38.853 38.487 -0.021 0.000 1.566 144 N HN -0.063 nan 8.380 nan 0.000 0.546 145 E N -0.366 119.703 120.200 -0.218 0.000 2.153 145 E HA -0.007 4.349 4.350 0.010 0.000 0.194 145 E C 1.048 177.409 176.600 -0.398 0.000 0.988 145 E CA 1.044 57.190 56.400 -0.425 0.000 0.811 145 E CB -0.243 29.256 29.700 -0.335 0.000 0.746 145 E HN 0.482 nan 8.360 nan 0.000 0.466 146 I N 1.147 121.613 120.570 -0.172 0.000 2.202 146 I HA -0.238 3.938 4.170 0.010 0.000 0.242 146 I C 2.819 178.880 176.117 -0.093 0.000 1.091 146 I CA 1.552 62.797 61.300 -0.092 0.000 1.368 146 I CB -0.574 37.399 38.000 -0.046 0.000 1.058 146 I HN 0.228 nan 8.210 nan 0.000 0.410 147 T N -0.934 113.575 114.554 -0.075 0.000 2.821 147 T HA -0.223 4.133 4.350 0.010 0.000 0.267 147 T C 1.989 176.639 174.700 -0.083 0.000 1.046 147 T CA 1.054 63.142 62.100 -0.021 0.000 1.139 147 T CB -0.371 68.562 68.868 0.108 0.000 0.871 147 T HN 0.302 nan 8.240 nan 0.000 0.454 148 R N 0.433 120.797 120.500 -0.226 0.000 2.061 148 R HA -0.095 4.252 4.340 0.010 0.000 0.230 148 R C 2.480 178.478 176.300 -0.503 0.000 1.140 148 R CA 1.689 57.562 56.100 -0.377 0.000 0.940 148 R CB -0.561 29.382 30.300 -0.595 0.000 0.839 148 R HN 0.638 nan 8.270 nan 0.000 0.429 149 H N -0.529 118.234 119.070 -0.511 0.000 2.421 149 H HA -0.039 4.523 4.556 0.010 0.000 0.298 149 H C 2.301 177.550 175.328 -0.132 0.000 1.087 149 H CA 1.304 57.082 56.048 -0.451 0.000 1.330 149 H CB 0.185 29.745 29.762 -0.337 0.000 1.388 149 H HN 0.244 nan 8.280 nan 0.000 0.526 150 S N 0.253 115.969 115.700 0.028 0.000 2.368 150 S HA -0.173 4.304 4.470 0.010 0.000 0.225 150 S C 2.450 177.113 174.600 0.105 0.000 1.030 150 S CA 0.799 59.036 58.200 0.062 0.000 0.999 150 S CB -0.218 63.004 63.200 0.038 0.000 0.844 150 S HN 0.553 nan 8.310 nan 0.000 0.459 151 A N 0.802 123.684 122.820 0.105 0.000 1.898 151 A HA -0.101 4.225 4.320 0.010 0.000 0.216 151 A C 1.805 179.571 177.584 0.302 0.000 1.181 151 A CA 1.255 53.396 52.037 0.174 0.000 0.620 151 A CB -0.919 18.174 19.000 0.155 0.000 0.819 151 A HN 0.599 nan 8.150 nan 0.000 0.442 152 W N 0.591 121.938 121.300 0.078 0.000 2.335 152 W HA -0.150 4.516 4.660 0.011 0.000 0.311 152 W C 2.138 178.688 176.519 0.052 0.000 1.213 152 W CA 0.881 58.271 57.345 0.075 0.000 1.274 152 W CB -1.022 28.506 29.460 0.114 0.000 1.148 152 W HN 0.547 nan 8.180 nan 0.000 0.498 153 D N -0.171 120.413 120.400 0.306 0.000 2.104 153 D HA -0.209 4.437 4.640 0.010 0.000 0.194 153 D C 2.216 178.590 176.300 0.123 0.000 0.994 153 D CA 1.557 55.660 54.000 0.172 0.000 0.830 153 D CB -0.076 40.797 40.800 0.122 0.000 0.959 153 D HN 0.123 nan 8.370 nan 0.000 0.452 154 R N -0.376 120.201 120.500 0.127 0.000 2.081 154 R HA -0.100 4.246 4.340 0.010 0.000 0.235 154 R C 2.654 179.002 176.300 0.080 0.000 1.131 154 R CA 1.191 57.349 56.100 0.096 0.000 0.960 154 R CB -0.050 30.315 30.300 0.108 0.000 0.856 154 R HN 0.248 nan 8.270 nan 0.000 0.436 155 M N -0.860 118.800 119.600 0.100 0.000 2.156 155 M HA -0.116 4.370 4.480 0.010 0.000 0.264 155 M C 2.481 178.792 176.300 0.017 0.000 1.067 155 M CA 1.440 56.773 55.300 0.056 0.000 1.131 155 M CB -0.196 32.442 32.600 0.063 0.000 1.368 155 M HN 0.140 nan 8.290 nan 0.000 0.416 156 S N 0.209 115.927 115.700 0.030 0.000 2.368 156 S HA -0.232 4.245 4.470 0.010 0.000 0.225 156 S C 1.926 176.525 174.600 -0.003 0.000 1.030 156 S CA 1.608 59.808 58.200 -0.001 0.000 0.999 156 S CB -0.254 62.959 63.200 0.021 0.000 0.844 156 S HN 0.518 nan 8.310 nan 0.000 0.459 157 Q N 0.103 119.914 119.800 0.018 0.000 2.135 157 Q HA -0.103 4.243 4.340 0.010 0.000 0.204 157 Q C 1.946 177.943 176.000 -0.005 0.000 0.981 157 Q CA 1.603 57.413 55.803 0.011 0.000 0.856 157 Q CB -0.411 28.341 28.738 0.024 0.000 0.902 157 Q HN 0.668 nan 8.270 nan 0.000 0.425 158 A N -0.827 121.989 122.820 -0.007 0.000 2.169 158 A HA 0.251 4.577 4.320 0.010 0.000 0.212 158 A C 1.495 179.055 177.584 -0.039 0.000 1.153 158 A CA 1.002 53.026 52.037 -0.022 0.000 0.756 158 A CB -0.109 18.879 19.000 -0.020 0.000 0.813 158 A HN 0.660 nan 8.150 nan 0.000 0.471 159 G N -2.467 106.305 108.800 -0.047 0.000 2.175 159 G HA2 0.193 4.159 3.960 0.010 0.000 0.182 159 G HA3 0.193 4.159 3.960 0.010 0.000 0.182 159 G C 0.343 175.175 174.900 -0.112 0.000 1.003 159 G CA 0.058 45.115 45.100 -0.072 0.000 0.666 159 G HN 1.432 nan 8.290 nan 0.000 0.506 160 A N 0.217 122.974 122.820 -0.104 0.000 2.425 160 A HA 0.634 4.960 4.320 0.010 0.000 0.249 160 A C 0.521 177.996 177.584 -0.181 0.000 1.084 160 A CA 0.298 52.247 52.037 -0.146 0.000 0.781 160 A CB 0.300 19.246 19.000 -0.090 0.000 1.019 160 A HN 0.456 nan 8.150 nan 0.000 0.490 161 Q N 1.342 120.973 119.800 -0.281 0.000 2.296 161 Q HA 0.403 4.749 4.340 0.010 0.000 0.257 161 Q C -1.043 174.867 176.000 -0.150 0.000 0.942 161 Q CA -0.150 55.509 55.803 -0.241 0.000 0.939 161 Q CB 1.322 29.829 28.738 -0.385 0.000 1.198 161 Q HN 0.654 nan 8.270 nan 0.000 0.429 162 L N 3.964 125.090 121.223 -0.161 0.000 2.281 162 L HA 0.439 4.785 4.340 0.010 0.000 0.285 162 L C -0.039 176.740 176.870 -0.153 0.000 1.074 162 L CA 0.187 54.887 54.840 -0.232 0.000 0.817 162 L CB 0.297 42.096 42.059 -0.433 0.000 1.168 162 L HN 0.550 nan 8.230 nan 0.000 0.434 163 M N 2.042 121.590 119.600 -0.087 0.000 2.719 163 M HA 0.544 5.030 4.480 0.010 0.000 0.291 163 M C -0.440 175.848 176.300 -0.020 0.000 1.264 163 M CA -0.604 54.683 55.300 -0.021 0.000 0.811 163 M CB 3.045 35.695 32.600 0.084 0.000 1.756 163 M HN 0.562 nan 8.290 nan 0.000 0.464 164 T N -2.886 111.665 114.554 -0.004 0.000 2.916 164 T HA 0.327 4.683 4.350 0.010 0.000 0.292 164 T C 0.818 175.540 174.700 0.036 0.000 1.055 164 T CA -0.956 61.154 62.100 0.017 0.000 1.009 164 T CB 1.224 70.071 68.868 -0.036 0.000 1.118 164 T HN 0.997 nan 8.240 nan 0.000 0.497 165 W N 1.217 122.555 121.300 0.064 0.000 2.321 165 W HA -0.231 4.435 4.660 0.010 0.000 0.306 165 W C 1.309 177.885 176.519 0.096 0.000 1.217 165 W CA 1.083 58.464 57.345 0.059 0.000 1.257 165 W CB -0.954 28.523 29.460 0.028 0.000 1.145 165 W HN 0.640 nan 8.180 nan 0.000 0.509 166 F N 2.904 122.264 119.950 -0.983 0.000 2.134 166 F HA 0.055 4.588 4.527 0.010 0.000 0.299 166 F C 2.618 178.212 175.800 -0.344 0.000 1.097 166 F CA 2.912 60.353 58.000 -0.932 0.000 1.264 166 F CB -0.852 37.400 39.000 -1.245 0.000 1.001 166 F HN -0.093 nan 8.300 nan 0.000 0.479 167 G N -0.015 108.675 108.800 -0.183 0.000 2.418 167 G HA2 -0.216 3.750 3.960 0.010 0.000 0.217 167 G HA3 -0.216 3.750 3.960 0.010 0.000 0.217 167 G C 1.758 176.577 174.900 -0.137 0.000 1.158 167 G CA 1.174 46.186 45.100 -0.146 0.000 0.771 167 G HN 0.335 nan 8.290 nan 0.000 0.545 168 V N 1.640 121.516 119.914 -0.065 0.000 2.287 168 V HA -0.184 3.942 4.120 0.010 0.000 0.248 168 V C 3.354 179.378 176.094 -0.116 0.000 1.053 168 V CA 2.172 64.433 62.300 -0.065 0.000 1.027 168 V CB -0.969 30.872 31.823 0.029 0.000 0.646 168 V HN 0.484 nan 8.190 nan 0.000 0.447 169 A N -1.158 121.667 122.820 0.008 0.000 1.908 169 A HA -0.270 4.056 4.320 0.010 0.000 0.218 169 A C 2.336 179.888 177.584 -0.054 0.000 1.181 169 A CA 2.309 54.417 52.037 0.120 0.000 0.627 169 A CB -1.122 18.123 19.000 0.408 0.000 0.818 169 A HN 0.606 nan 8.150 nan 0.000 0.445 170 C N -1.204 117.965 119.300 -0.219 0.000 2.440 170 C HA -0.027 4.439 4.460 0.010 0.000 0.278 170 C C 2.634 177.533 174.990 -0.151 0.000 1.295 170 C CA 1.148 60.026 59.018 -0.233 0.000 1.738 170 C CB -1.085 26.422 27.740 -0.389 0.000 1.987 170 C HN 0.768 nan 8.230 nan 0.000 0.492 171 E N 0.380 120.480 120.200 -0.166 0.000 2.152 171 E HA -0.105 4.251 4.350 0.010 0.000 0.192 171 E C 2.027 178.484 176.600 -0.239 0.000 0.983 171 E CA 0.755 57.065 56.400 -0.150 0.000 0.818 171 E CB -0.018 29.609 29.700 -0.122 0.000 0.758 171 E HN 0.598 nan 8.360 nan 0.000 0.467 172 L N -0.090 120.910 121.223 -0.372 0.000 2.072 172 L HA -0.152 4.194 4.340 0.010 0.000 0.205 172 L C 2.724 179.350 176.870 -0.406 0.000 1.079 172 L CA 1.120 55.609 54.840 -0.585 0.000 0.752 172 L CB -0.489 40.841 42.059 -1.215 0.000 0.906 172 L HN 0.318 nan 8.230 nan 0.000 0.436 173 H N 0.001 118.889 119.070 -0.304 0.000 2.363 173 H HA -0.127 4.435 4.556 0.010 0.000 0.301 173 H C 1.259 176.557 175.328 -0.049 0.000 1.074 173 H CA 0.998 57.067 56.048 0.035 0.000 1.354 173 H CB 0.443 30.275 29.762 0.118 0.000 1.397 173 H HN 0.185 nan 8.280 nan 0.000 0.516 174 R N -0.432 120.047 120.500 -0.034 0.000 2.299 174 R HA -0.190 4.156 4.340 0.010 0.000 0.153 174 R C -0.104 176.185 176.300 -0.018 0.000 0.885 174 R CA 1.746 57.813 56.100 -0.056 0.000 1.883 174 R CB -1.566 28.679 30.300 -0.092 0.000 0.864 174 R HN 0.462 nan 8.270 nan 0.000 0.666 175 D N -1.785 118.576 120.400 -0.065 0.000 2.936 175 D HA 0.176 4.822 4.640 0.010 0.000 0.238 175 D C 0.482 176.860 176.300 0.130 0.000 1.248 175 D CA -0.395 53.629 54.000 0.040 0.000 0.903 175 D CB 0.426 41.230 40.800 0.007 0.000 1.544 175 D HN 0.007 nan 8.370 nan 0.000 0.543 176 W N 2.613 124.044 121.300 0.217 0.000 2.321 176 W HA -0.124 4.541 4.660 0.008 0.000 0.306 176 W C 2.282 178.932 176.519 0.218 0.000 1.217 176 W CA 0.677 58.190 57.345 0.279 0.000 1.257 176 W CB 0.045 29.601 29.460 0.159 0.000 1.145 176 W HN 0.366 nan 8.180 nan 0.000 0.509 177 R N 0.279 120.993 120.500 0.358 0.000 2.249 177 R HA -0.160 4.186 4.340 0.010 0.000 0.230 177 R C 1.541 177.924 176.300 0.138 0.000 1.121 177 R CA 1.198 57.423 56.100 0.209 0.000 0.997 177 R CB -0.583 29.799 30.300 0.137 0.000 0.867 177 R HN 0.240 nan 8.270 nan 0.000 0.465 178 N N 0.612 119.355 118.700 0.071 0.000 2.381 178 N HA -0.123 4.623 4.740 0.010 0.000 0.182 178 N C -0.288 175.276 175.510 0.090 0.000 1.025 178 N CA 1.169 54.203 53.050 -0.027 0.000 0.888 178 N CB 0.101 38.416 38.487 -0.286 0.000 0.965 178 N HN 0.163 nan 8.380 nan 0.000 0.438 179 D N -1.263 119.289 120.400 0.252 0.000 2.676 179 D HA 0.078 4.724 4.640 0.010 0.000 0.170 179 D C 0.606 177.102 176.300 0.326 0.000 1.202 179 D CA -0.209 53.958 54.000 0.278 0.000 1.364 179 D CB -0.434 40.547 40.800 0.301 0.000 1.411 179 D HN -0.147 nan 8.370 nan 0.000 0.664 180 I N 1.457 122.210 120.570 0.304 0.000 2.113 180 I HA -0.203 3.973 4.170 0.010 0.000 0.238 180 I C 2.579 178.843 176.117 0.244 0.000 1.070 180 I CA 1.512 63.039 61.300 0.377 0.000 1.332 180 I CB -0.280 37.880 38.000 0.266 0.000 1.044 180 I HN 0.458 nan 8.210 nan 0.000 0.402 181 A N 1.019 123.926 122.820 0.145 0.000 1.917 181 A HA -0.182 4.144 4.320 0.010 0.000 0.219 181 A C 2.413 179.994 177.584 -0.005 0.000 1.182 181 A CA 2.149 54.234 52.037 0.080 0.000 0.633 181 A CB -1.524 17.515 19.000 0.065 0.000 0.819 181 A HN 0.509 nan 8.150 nan 0.000 0.448 182 G N -0.442 108.346 108.800 -0.020 0.000 2.433 182 G HA2 -0.144 3.822 3.960 0.010 0.000 0.216 182 G HA3 -0.144 3.822 3.960 0.010 0.000 0.216 182 G C 1.511 176.006 174.900 -0.676 0.000 1.186 182 G CA 1.191 46.167 45.100 -0.208 0.000 0.779 182 G HN 0.466 nan 8.290 nan 0.000 0.543 183 L N 1.221 122.041 121.223 -0.671 0.000 2.056 183 L HA 0.194 4.540 4.340 0.010 0.000 0.207 183 L C 3.132 179.481 176.870 -0.869 0.000 1.078 183 L CA 1.985 56.158 54.840 -1.112 0.000 0.749 183 L CB -0.569 40.633 42.059 -1.429 0.000 0.901 183 L HN 0.244 nan 8.230 nan 0.000 0.433 184 A N -1.686 121.005 122.820 -0.215 0.000 1.940 184 A HA -0.223 4.103 4.320 0.010 0.000 0.219 184 A C 2.278 179.909 177.584 0.078 0.000 1.176 184 A CA 2.349 54.480 52.037 0.157 0.000 0.631 184 A CB -1.154 18.026 19.000 0.300 0.000 0.814 184 A HN 0.495 nan 8.150 nan 0.000 0.446 185 T N -0.045 114.466 114.554 -0.072 0.000 2.777 185 T HA -0.120 4.236 4.350 0.010 0.000 0.266 185 T C 1.848 176.507 174.700 -0.068 0.000 1.040 185 T CA 1.467 63.532 62.100 -0.058 0.000 1.141 185 T CB -0.370 68.434 68.868 -0.106 0.000 0.868 185 T HN 0.360 nan 8.240 nan 0.000 0.444 186 L N 0.560 121.654 121.223 -0.216 0.000 2.012 186 L HA -0.041 4.305 4.340 0.010 0.000 0.210 186 L C 1.964 179.013 176.870 0.299 0.000 1.073 186 L CA 1.839 56.633 54.840 -0.076 0.000 0.748 186 L CB -0.758 41.106 42.059 -0.325 0.000 0.891 186 L HN 0.112 nan 8.230 nan 0.000 0.431 187 F N -0.634 119.402 119.950 0.144 0.000 2.113 187 F HA -0.127 4.405 4.527 0.009 0.000 0.297 187 F C 3.032 179.009 175.800 0.295 0.000 1.103 187 F CA 1.232 59.392 58.000 0.266 0.000 1.248 187 F CB -1.643 37.394 39.000 0.063 0.000 0.999 187 F HN 0.235 nan 8.300 nan 0.000 0.475 188 S N 0.234 116.214 115.700 0.467 0.000 2.383 188 S HA -0.176 4.300 4.470 0.010 0.000 0.229 188 S C 1.901 176.584 174.600 0.139 0.000 1.030 188 S CA 1.464 59.855 58.200 0.318 0.000 1.002 188 S CB -0.337 62.997 63.200 0.222 0.000 0.829 188 S HN 0.320 nan 8.310 nan 0.000 0.467 189 N N 0.488 119.199 118.700 0.019 0.000 2.396 189 N HA -0.007 4.739 4.740 0.010 0.000 0.180 189 N C 0.743 175.972 175.510 -0.468 0.000 1.028 189 N CA 0.914 53.810 53.050 -0.257 0.000 0.893 189 N CB -0.236 37.997 38.487 -0.424 0.000 0.967 189 N HN 0.606 nan 8.380 nan 0.000 0.440 190 H N -1.122 118.033 119.070 0.142 0.000 3.058 190 H HA 0.377 4.938 4.556 0.010 0.000 0.266 190 H C -0.110 175.400 175.328 0.304 0.000 1.135 190 H CA -0.051 56.083 56.048 0.142 0.000 1.174 190 H CB 1.510 31.216 29.762 -0.093 0.000 1.581 190 H HN 0.041 nan 8.280 nan 0.000 0.553 191 I N 1.662 122.440 120.570 0.347 0.000 2.583 191 I HA 0.175 4.351 4.170 0.010 0.000 0.276 191 I C -2.077 174.157 176.117 0.196 0.000 1.089 191 I CA -1.713 59.742 61.300 0.259 0.000 1.103 191 I CB 2.617 40.731 38.000 0.190 0.000 1.209 191 I HN -0.256 nan 8.210 nan 0.000 0.484 192 P HA -0.196 nan 4.420 nan 0.000 0.216 192 P C 0.943 178.296 177.300 0.088 0.000 1.154 192 P CA 1.494 64.651 63.100 0.096 0.000 0.865 192 P CB 0.252 31.995 31.700 0.071 0.000 0.789 193 D N -2.175 118.276 120.400 0.084 0.000 2.117 193 D HA -0.191 4.456 4.640 0.010 0.000 0.197 193 D C 1.907 178.260 176.300 0.088 0.000 0.987 193 D CA 1.224 55.263 54.000 0.064 0.000 0.829 193 D CB -0.797 40.027 40.800 0.040 0.000 0.961 193 D HN 0.232 nan 8.370 nan 0.000 0.460 194 Y N 1.570 121.885 120.300 0.026 0.000 2.220 194 Y HA -0.108 4.448 4.550 0.009 0.000 0.291 194 Y C 2.501 178.453 175.900 0.086 0.000 1.129 194 Y CA 1.335 59.472 58.100 0.062 0.000 1.161 194 Y CB -0.063 38.462 38.460 0.109 0.000 0.997 194 Y HN -0.204 nan 8.280 nan 0.000 0.522 195 R N 0.228 120.818 120.500 0.150 0.000 2.091 195 R HA -0.199 4.147 4.340 0.010 0.000 0.238 195 R C 1.787 178.083 176.300 -0.008 0.000 1.136 195 R CA 1.911 58.055 56.100 0.074 0.000 0.959 195 R CB -0.283 30.072 30.300 0.091 0.000 0.856 195 R HN 0.325 nan 8.270 nan 0.000 0.437 196 N N 0.739 119.435 118.700 -0.006 0.000 2.120 196 N HA -0.147 4.599 4.740 0.010 0.000 0.188 196 N C 1.843 177.322 175.510 -0.052 0.000 1.024 196 N CA 1.231 54.271 53.050 -0.018 0.000 0.852 196 N CB -0.239 38.246 38.487 -0.002 0.000 1.003 196 N HN 0.275 nan 8.380 nan 0.000 0.424 197 L N 0.340 121.494 121.223 -0.115 0.000 2.083 197 L HA -0.092 4.254 4.340 0.010 0.000 0.209 197 L C 2.341 179.122 176.870 -0.147 0.000 1.083 197 L CA 0.966 55.712 54.840 -0.158 0.000 0.752 197 L CB -0.316 41.568 42.059 -0.291 0.000 0.899 197 L HN 0.166 nan 8.230 nan 0.000 0.433 198 M N -1.021 118.454 119.600 -0.208 0.000 2.099 198 M HA -0.176 4.310 4.480 0.010 0.000 0.262 198 M C 2.331 178.641 176.300 0.017 0.000 1.067 198 M CA 1.913 57.156 55.300 -0.095 0.000 1.124 198 M CB -0.572 31.980 32.600 -0.080 0.000 1.353 198 M HN 0.215 nan 8.290 nan 0.000 0.410 199 T N 0.300 114.852 114.554 -0.003 0.000 2.652 199 T HA -0.145 4.211 4.350 0.010 0.000 0.267 199 T C 1.977 176.684 174.700 0.012 0.000 1.039 199 T CA 1.948 64.052 62.100 0.008 0.000 1.153 199 T CB -0.308 68.561 68.868 0.001 0.000 0.863 199 T HN 0.345 nan 8.240 nan 0.000 0.428 200 S N 0.224 115.931 115.700 0.012 0.000 2.356 200 S HA -0.113 4.363 4.470 0.010 0.000 0.223 200 S C 1.746 176.361 174.600 0.024 0.000 1.032 200 S CA 1.239 59.446 58.200 0.012 0.000 1.005 200 S CB -0.553 62.654 63.200 0.013 0.000 0.867 200 S HN 0.588 nan 8.310 nan 0.000 0.449 201 Y N 2.551 122.813 120.300 -0.064 0.000 2.145 201 Y HA -0.200 4.356 4.550 0.009 0.000 0.286 201 Y C 1.888 177.761 175.900 -0.046 0.000 1.145 201 Y CA 1.804 59.868 58.100 -0.060 0.000 1.148 201 Y CB -0.440 37.971 38.460 -0.082 0.000 0.981 201 Y HN 0.162 nan 8.280 nan 0.000 0.507 202 D N -0.868 119.547 120.400 0.025 0.000 2.117 202 D HA -0.168 4.479 4.640 0.010 0.000 0.197 202 D C 2.349 178.590 176.300 -0.099 0.000 0.987 202 D CA 2.165 56.141 54.000 -0.040 0.000 0.829 202 D CB -0.732 40.090 40.800 0.037 0.000 0.961 202 D HN 0.552 nan 8.370 nan 0.000 0.460 203 T N -1.477 113.034 114.554 -0.072 0.000 2.951 203 T HA -0.011 4.345 4.350 0.010 0.000 0.268 203 T C 2.133 176.774 174.700 -0.099 0.000 1.073 203 T CA 0.465 62.524 62.100 -0.068 0.000 1.134 203 T CB -0.314 68.529 68.868 -0.041 0.000 0.884 203 T HN 0.108 nan 8.240 nan 0.000 0.479 204 L N 1.523 122.659 121.223 -0.145 0.000 2.270 204 L HA 0.169 4.515 4.340 0.010 0.000 0.210 204 L C 1.819 178.560 176.870 -0.215 0.000 1.104 204 L CA 0.865 55.608 54.840 -0.161 0.000 0.804 204 L CB -0.428 41.536 42.059 -0.158 0.000 0.937 204 L HN 0.521 nan 8.230 nan 0.000 0.450 205 T N 0.000 114.358 114.554 -0.326 0.000 3.816 205 T HA 0.000 4.356 4.350 0.010 0.000 0.228 205 T CA 0.000 61.908 62.100 -0.320 0.000 1.349 205 T CB 0.000 68.516 68.868 -0.586 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658