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 3hfa_1_K DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.310 176.300 0.017 0.000 1.140 9 M CA 0.000 55.304 55.300 0.007 0.000 0.988 9 M CB 0.000 32.605 32.600 0.009 0.000 1.302 10 E N 1.096 121.309 120.200 0.021 0.000 2.110 10 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 10 E C 1.649 178.269 176.600 0.033 0.000 0.988 10 E CA 1.845 58.263 56.400 0.031 0.000 0.804 10 E CB -0.124 29.592 29.700 0.027 0.000 0.745 10 E HN 0.668 nan 8.360 nan 0.000 0.458 11 Q N 0.556 120.370 119.800 0.022 0.000 2.123 11 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 11 Q C 2.107 178.116 176.000 0.015 0.000 0.966 11 Q CA 1.075 56.890 55.803 0.020 0.000 0.845 11 Q CB -0.025 28.721 28.738 0.012 0.000 0.907 11 Q HN 0.207 nan 8.270 nan 0.000 0.439 12 A N 0.863 123.686 122.820 0.005 0.000 1.898 12 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 12 A C 2.005 179.575 177.584 -0.023 0.000 1.181 12 A CA 1.331 53.359 52.037 -0.015 0.000 0.620 12 A CB -0.365 18.619 19.000 -0.026 0.000 0.819 12 A HN 0.407 nan 8.150 nan 0.000 0.442 13 M N -1.027 118.577 119.600 0.007 0.000 2.476 13 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 13 M C 2.047 178.425 176.300 0.130 0.000 1.079 13 M CA 1.008 56.335 55.300 0.044 0.000 1.104 13 M CB -1.027 31.643 32.600 0.118 0.000 1.409 13 M HN 0.545 nan 8.290 nan 0.000 0.467 14 R N 0.630 121.183 120.500 0.088 0.000 2.093 14 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 14 R C 1.790 178.134 176.300 0.073 0.000 1.101 14 R CA 1.021 57.179 56.100 0.096 0.000 0.979 14 R CB 0.213 30.551 30.300 0.064 0.000 0.877 14 R HN 0.402 nan 8.270 nan 0.000 0.441 15 E N -0.078 120.142 120.200 0.033 0.000 2.107 15 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 15 E C 2.133 178.732 176.600 -0.002 0.000 0.982 15 E CA 0.876 57.282 56.400 0.009 0.000 0.809 15 E CB 0.077 29.772 29.700 -0.009 0.000 0.756 15 E HN 0.313 nan 8.360 nan 0.000 0.459 16 R N 0.514 120.996 120.500 -0.029 0.000 2.073 16 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 16 R C 2.628 178.987 176.300 0.099 0.000 1.134 16 R CA 1.307 57.353 56.100 -0.090 0.000 0.952 16 R CB -0.420 29.636 30.300 -0.407 0.000 0.850 16 R HN 0.013 nan 8.270 nan 0.000 0.433 17 S N 0.689 116.570 115.700 0.301 0.000 2.368 17 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 17 S C 1.898 176.512 174.600 0.023 0.000 1.030 17 S CA 1.563 59.975 58.200 0.354 0.000 0.999 17 S CB -0.056 63.399 63.200 0.426 0.000 0.844 17 S HN 0.228 nan 8.310 nan 0.000 0.459 18 E N 1.157 121.382 120.200 0.040 0.000 2.047 18 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 18 E C 2.023 178.591 176.600 -0.052 0.000 0.987 18 E CA 1.325 57.724 56.400 -0.001 0.000 0.799 18 E CB -0.645 29.066 29.700 0.017 0.000 0.752 18 E HN 0.576 nan 8.360 nan 0.000 0.449 19 L N -0.334 120.860 121.223 -0.049 0.000 2.042 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 19 L C 2.205 179.013 176.870 -0.104 0.000 1.076 19 L CA 1.909 56.715 54.840 -0.057 0.000 0.749 19 L CB -0.410 41.625 42.059 -0.040 0.000 0.893 19 L HN 0.243 nan 8.230 nan 0.000 0.432 20 A N -0.270 122.429 122.820 -0.202 0.000 1.873 20 A HA -0.234 4.085 4.320 -0.000 0.000 0.215 20 A C 2.435 179.799 177.584 -0.367 0.000 1.186 20 A CA 1.646 53.477 52.037 -0.344 0.000 0.616 20 A CB -0.663 17.917 19.000 -0.700 0.000 0.823 20 A HN 0.482 nan 8.150 nan 0.000 0.442 21 R N -0.126 120.118 120.500 -0.427 0.000 2.091 21 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 21 R C 2.170 178.440 176.300 -0.051 0.000 1.136 21 R CA 1.952 57.959 56.100 -0.155 0.000 0.959 21 R CB -0.225 30.052 30.300 -0.038 0.000 0.856 21 R HN 0.536 nan 8.270 nan 0.000 0.437 22 K N -1.083 119.285 120.400 -0.054 0.000 2.026 22 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 22 K C 2.069 178.663 176.600 -0.010 0.000 1.048 22 K CA 1.339 57.614 56.287 -0.019 0.000 0.929 22 K CB -0.303 32.186 32.500 -0.017 0.000 0.713 22 K HN 0.327 nan 8.250 nan 0.000 0.439 23 G N 1.576 110.363 108.800 -0.022 0.000 2.446 23 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 23 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 23 G C 1.514 176.429 174.900 0.025 0.000 1.168 23 G CA 0.821 45.921 45.100 0.000 0.000 0.771 23 G HN 0.147 nan 8.290 nan 0.000 0.551 24 I N 1.344 121.930 120.570 0.027 0.000 2.252 24 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 24 I C 3.246 179.394 176.117 0.053 0.000 1.102 24 I CA 0.917 62.253 61.300 0.060 0.000 1.385 24 I CB -0.236 37.817 38.000 0.088 0.000 1.064 24 I HN 0.232 nan 8.210 nan 0.000 0.414 25 A N 0.444 123.288 122.820 0.040 0.000 2.070 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 25 A C 2.382 179.986 177.584 0.032 0.000 1.159 25 A CA 1.377 53.435 52.037 0.037 0.000 0.656 25 A CB -0.608 18.410 19.000 0.030 0.000 0.800 25 A HN 0.368 nan 8.150 nan 0.000 0.453 26 R N -0.985 119.534 120.500 0.031 0.000 2.297 26 R HA 0.318 4.658 4.340 -0.000 0.000 0.197 26 R C 0.755 177.079 176.300 0.040 0.000 0.943 26 R CA 0.548 56.666 56.100 0.030 0.000 1.038 26 R CB -0.114 30.199 30.300 0.023 0.000 0.957 26 R HN 0.485 nan 8.270 nan 0.000 0.484 27 A N 0.841 123.692 122.820 0.052 0.000 2.252 27 A HA 0.357 4.677 4.320 -0.000 0.000 0.305 27 A C -0.542 177.077 177.584 0.059 0.000 1.097 27 A CA -0.519 51.559 52.037 0.069 0.000 0.849 27 A CB 0.610 19.670 19.000 0.100 0.000 1.142 27 A HN 0.194 nan 8.150 nan 0.000 0.499 28 K N 0.355 120.795 120.400 0.067 0.000 2.168 28 K HA 0.406 4.725 4.320 -0.000 0.000 0.258 28 K C -0.163 176.461 176.600 0.041 0.000 1.010 28 K CA -0.087 56.231 56.287 0.051 0.000 0.929 28 K CB 0.740 33.273 32.500 0.055 0.000 0.998 28 K HN 0.594 nan 8.250 nan 0.000 0.479 29 S N 0.546 116.264 115.700 0.030 0.000 2.646 29 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 29 S C -0.640 173.971 174.600 0.018 0.000 1.222 29 S CA -0.886 57.327 58.200 0.022 0.000 1.014 29 S CB 1.341 64.553 63.200 0.020 0.000 0.991 29 S HN 0.294 nan 8.310 nan 0.000 0.533 30 V N 1.863 121.786 119.914 0.014 0.000 2.888 30 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 30 V C -0.659 175.461 176.094 0.043 0.000 1.114 30 V CA -0.875 61.439 62.300 0.024 0.000 0.940 30 V CB 1.757 33.573 31.823 -0.011 0.000 1.021 30 V HN 0.771 nan 8.190 nan 0.000 0.426 31 V N 0.506 120.460 119.914 0.066 0.000 2.823 31 V HA 1.065 5.185 4.120 -0.000 0.000 0.312 31 V C -0.239 175.915 176.094 0.099 0.000 1.072 31 V CA -0.768 61.574 62.300 0.070 0.000 0.937 31 V CB 1.836 33.674 31.823 0.024 0.000 1.013 31 V HN 1.440 nan 8.190 nan 0.000 0.430 32 A N 4.372 127.239 122.820 0.077 0.000 2.343 32 A HA 0.924 5.244 4.320 -0.000 0.000 0.308 32 A C -1.320 176.261 177.584 -0.006 0.000 1.092 32 A CA -0.527 51.487 52.037 -0.037 0.000 0.751 32 A CB 1.269 20.238 19.000 -0.053 0.000 1.203 32 A HN 0.957 nan 8.150 nan 0.000 0.452 33 L N 1.833 123.043 121.223 -0.021 0.000 2.385 33 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 33 L C 0.631 177.592 176.870 0.152 0.000 0.990 33 L CA -0.183 54.729 54.840 0.121 0.000 0.821 33 L CB 1.747 43.919 42.059 0.189 0.000 1.279 33 L HN 0.834 nan 8.230 nan 0.000 0.412 34 A N 3.056 125.991 122.820 0.191 0.000 2.440 34 A HA 0.524 4.844 4.320 -0.000 0.000 0.251 34 A C -0.848 176.926 177.584 0.317 0.000 1.089 34 A CA 0.136 52.277 52.037 0.173 0.000 0.779 34 A CB -0.159 18.933 19.000 0.153 0.000 1.022 34 A HN 0.726 nan 8.150 nan 0.000 0.492 35 Y N -1.226 119.121 120.300 0.078 0.000 2.677 35 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 35 Y C 0.906 176.818 175.900 0.020 0.000 1.154 35 Y CA -0.430 57.697 58.100 0.044 0.000 1.070 35 Y CB 0.909 39.377 38.460 0.013 0.000 1.294 35 Y HN 0.655 nan 8.280 nan 0.000 0.475 36 A N 0.826 123.704 122.820 0.096 0.000 1.940 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 36 A C 1.836 179.285 177.584 -0.226 0.000 1.176 36 A CA 1.964 53.984 52.037 -0.029 0.000 0.631 36 A CB -1.580 17.466 19.000 0.076 0.000 0.814 36 A HN 1.255 nan 8.150 nan 0.000 0.446 37 G N -2.390 106.112 108.800 -0.497 0.000 3.042 37 G HA2 0.468 4.428 3.960 -0.000 0.000 0.212 37 G HA3 0.468 4.428 3.960 -0.000 0.000 0.212 37 G C 0.663 175.111 174.900 -0.753 0.000 1.166 37 G CA 0.757 45.583 45.100 -0.457 0.000 0.767 37 G HN 1.435 nan 8.290 nan 0.000 0.546 38 G N -1.280 106.822 108.800 -1.162 0.000 2.292 38 G HA2 0.207 4.166 3.960 -0.000 0.000 0.194 38 G HA3 0.207 4.166 3.960 -0.000 0.000 0.194 38 G C -1.572 172.990 174.900 -0.562 0.000 1.329 38 G CA -0.062 44.653 45.100 -0.643 0.000 1.100 38 G HN 0.558 nan 8.290 nan 0.000 0.470 39 V N 0.897 120.712 119.914 -0.166 0.000 2.495 39 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 39 V C -0.478 175.631 176.094 0.024 0.000 1.031 39 V CA -0.596 61.667 62.300 -0.062 0.000 0.871 39 V CB 1.435 33.124 31.823 -0.223 0.000 0.988 39 V HN 0.942 nan 8.190 nan 0.000 0.432 40 L N 5.461 126.702 121.223 0.029 0.000 2.295 40 L HA 0.688 5.028 4.340 -0.000 0.000 0.285 40 L C -1.179 175.541 176.870 -0.249 0.000 1.035 40 L CA 0.249 55.051 54.840 -0.064 0.000 0.806 40 L CB 1.008 43.015 42.059 -0.087 0.000 1.214 40 L HN 0.435 nan 8.230 nan 0.000 0.426 41 F N 4.751 124.745 119.950 0.073 0.000 2.444 41 F HA 0.676 5.203 4.527 -0.000 0.000 0.342 41 F C -0.245 175.573 175.800 0.031 0.000 1.121 41 F CA -0.654 57.384 58.000 0.064 0.000 0.997 41 F CB 1.974 41.036 39.000 0.102 0.000 1.130 41 F HN 0.141 nan 8.300 nan 0.000 0.454 42 V N 2.790 122.820 119.914 0.193 0.000 2.569 42 V HA 0.839 4.959 4.120 -0.000 0.000 0.301 42 V C -0.631 175.519 176.094 0.092 0.000 1.044 42 V CA -0.894 61.471 62.300 0.108 0.000 0.874 42 V CB 1.495 33.346 31.823 0.046 0.000 1.002 42 V HN 0.896 nan 8.190 nan 0.000 0.424 43 A N 3.100 125.967 122.820 0.077 0.000 2.386 43 A HA 0.744 5.064 4.320 -0.000 0.000 0.311 43 A C -0.351 177.260 177.584 0.045 0.000 1.068 43 A CA -0.677 51.393 52.037 0.055 0.000 0.743 43 A CB 1.102 20.131 19.000 0.049 0.000 1.258 43 A HN 0.806 nan 8.150 nan 0.000 0.429 44 E N 1.574 121.796 120.200 0.037 0.000 2.383 44 E HA 0.110 4.460 4.350 -0.000 0.000 0.257 44 E C -0.806 175.821 176.600 0.045 0.000 1.079 44 E CA 0.243 56.663 56.400 0.034 0.000 0.934 44 E CB 0.272 29.990 29.700 0.030 0.000 0.978 44 E HN 0.444 nan 8.360 nan 0.000 0.462 45 N N 4.831 123.557 118.700 0.043 0.000 2.599 45 N HA 0.171 4.911 4.740 -0.000 0.000 0.283 45 N C -2.511 173.019 175.510 0.034 0.000 1.160 45 N CA -1.771 51.308 53.050 0.049 0.000 0.869 45 N CB 1.485 40.013 38.487 0.068 0.000 1.448 45 N HN 0.056 nan 8.380 nan 0.000 0.535 46 P HA -0.008 nan 4.420 nan 0.000 0.218 46 P C 0.370 177.674 177.300 0.006 0.000 1.152 46 P CA 0.529 63.636 63.100 0.012 0.000 0.826 46 P CB 0.221 31.925 31.700 0.006 0.000 0.790 47 S N 0.457 116.157 115.700 0.000 0.000 2.558 47 S HA -0.027 4.443 4.470 -0.000 0.000 0.288 47 S C 1.624 176.224 174.600 0.000 0.000 1.318 47 S CA -0.360 57.831 58.200 -0.016 0.000 1.056 47 S CB 0.326 63.498 63.200 -0.046 0.000 0.853 47 S HN 0.122 nan 8.310 nan 0.000 0.505 48 R N 2.111 122.608 120.500 -0.006 0.000 2.127 48 R HA 0.038 4.377 4.340 -0.000 0.000 0.217 48 R C 1.463 177.771 176.300 0.014 0.000 1.074 48 R CA 1.366 57.470 56.100 0.006 0.000 0.991 48 R CB -0.473 29.828 30.300 0.002 0.000 0.895 48 R HN 0.669 nan 8.270 nan 0.000 0.450 49 S N -0.061 115.639 115.700 -0.001 0.000 2.628 49 S HA 0.296 4.766 4.470 -0.000 0.000 0.246 49 S C 0.547 175.153 174.600 0.011 0.000 1.062 49 S CA -0.714 57.492 58.200 0.010 0.000 1.028 49 S CB 0.224 63.423 63.200 -0.001 0.000 0.985 49 S HN 0.074 nan 8.310 nan 0.000 0.551 50 L N 2.614 123.811 121.223 -0.043 0.000 2.265 50 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 50 L C -0.276 176.656 176.870 0.104 0.000 1.058 50 L CA -0.273 54.512 54.840 -0.092 0.000 0.809 50 L CB 1.038 42.825 42.059 -0.454 0.000 1.179 50 L HN 0.204 nan 8.230 nan 0.000 0.429 51 Q N 2.689 122.676 119.800 0.311 0.000 2.309 51 Q HA 0.322 4.662 4.340 -0.000 0.000 0.264 51 Q C -0.092 176.186 176.000 0.463 0.000 1.008 51 Q CA -0.706 55.285 55.803 0.314 0.000 0.853 51 Q CB 2.240 31.120 28.738 0.236 0.000 1.314 51 Q HN 0.514 nan 8.270 nan 0.000 0.448 52 K N 0.885 121.459 120.400 0.291 0.000 2.402 52 K HA 0.353 4.673 4.320 -0.000 0.000 0.204 52 K C -0.023 176.585 176.600 0.013 0.000 1.056 52 K CA 0.082 56.440 56.287 0.120 0.000 1.069 52 K CB 0.709 33.173 32.500 -0.059 0.000 0.888 52 K HN 0.359 nan 8.250 nan 0.000 0.546 53 I N 0.879 121.505 120.570 0.094 0.000 2.569 53 I HA 0.316 4.486 4.170 -0.000 0.000 0.296 53 I C -0.774 175.411 176.117 0.114 0.000 1.028 53 I CA -0.944 60.374 61.300 0.030 0.000 1.082 53 I CB 2.181 40.199 38.000 0.031 0.000 1.264 53 I HN 0.013 nan 8.210 nan 0.000 0.429 54 S N 3.744 119.428 115.700 -0.027 0.000 2.547 54 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 54 S C -1.232 172.864 174.600 -0.840 0.000 1.150 54 S CA -0.732 57.255 58.200 -0.355 0.000 0.850 54 S CB 1.757 64.846 63.200 -0.184 0.000 1.118 54 S HN 0.691 nan 8.310 nan 0.000 0.461 55 E N 2.223 121.612 120.200 -1.351 0.000 2.373 55 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 55 E C 0.163 176.586 176.600 -0.295 0.000 1.032 55 E CA -0.196 55.679 56.400 -0.876 0.000 0.889 55 E CB 0.547 29.836 29.700 -0.684 0.000 0.984 55 E HN 0.656 nan 8.360 nan 0.000 0.425 56 L N 3.380 124.569 121.223 -0.058 0.000 2.519 56 L HA 0.262 4.602 4.340 -0.000 0.000 0.194 56 L C 0.101 177.102 176.870 0.218 0.000 1.072 56 L CA -0.013 54.875 54.840 0.079 0.000 0.845 56 L CB 0.355 42.520 42.059 0.176 0.000 1.138 56 L HN 0.583 nan 8.230 nan 0.000 0.487 57 Y N -0.741 119.587 120.300 0.048 0.000 2.840 57 Y HA 0.144 4.694 4.550 -0.000 0.000 0.324 57 Y C 0.370 176.323 175.900 0.087 0.000 1.378 57 Y CA -1.078 57.062 58.100 0.067 0.000 1.077 57 Y CB 0.738 39.251 38.460 0.088 0.000 1.361 57 Y HN -0.087 nan 8.280 nan 0.000 0.459 58 D N 0.273 120.591 120.400 -0.137 0.000 2.204 58 D HA -0.198 4.441 4.640 -0.000 0.000 0.189 58 D C 1.042 177.391 176.300 0.081 0.000 1.006 58 D CA 1.922 55.900 54.000 -0.037 0.000 0.855 58 D CB 0.124 40.924 40.800 0.000 0.000 0.946 58 D HN 0.367 nan 8.370 nan 0.000 0.448 59 R N -0.325 120.241 120.500 0.110 0.000 2.543 59 R HA 0.251 4.591 4.340 -0.000 0.000 0.323 59 R C -0.457 175.931 176.300 0.148 0.000 1.002 59 R CA -0.025 56.106 56.100 0.053 0.000 1.106 59 R CB 1.474 31.665 30.300 -0.180 0.000 1.280 59 R HN 0.037 nan 8.270 nan 0.000 0.549 60 V N 0.209 120.256 119.914 0.223 0.000 2.487 60 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 60 V C 0.391 176.657 176.094 0.288 0.000 1.028 60 V CA -0.922 61.535 62.300 0.262 0.000 0.860 60 V CB 1.877 33.857 31.823 0.262 0.000 0.991 60 V HN 0.263 nan 8.190 nan 0.000 0.427 61 G N 2.423 111.443 108.800 0.366 0.000 2.600 61 G HA2 0.798 4.758 3.960 -0.000 0.000 0.303 61 G HA3 0.798 4.758 3.960 -0.000 0.000 0.303 61 G C -1.825 173.239 174.900 0.274 0.000 1.253 61 G CA -0.648 44.657 45.100 0.342 0.000 0.974 61 G HN 0.600 nan 8.290 nan 0.000 0.483 62 F N 0.309 120.140 119.950 -0.198 0.000 2.569 62 F HA 0.737 5.264 4.527 -0.000 0.000 0.312 62 F C -0.428 175.114 175.800 -0.430 0.000 1.109 62 F CA -0.709 57.174 58.000 -0.195 0.000 0.919 62 F CB 2.069 41.005 39.000 -0.107 0.000 1.211 62 F HN 0.796 nan 8.300 nan 0.000 0.446 63 A N 3.983 126.267 122.820 -0.894 0.000 2.486 63 A HA 0.974 5.294 4.320 -0.000 0.000 0.300 63 A C -1.794 175.226 177.584 -0.940 0.000 1.048 63 A CA -0.192 51.410 52.037 -0.726 0.000 0.696 63 A CB 1.438 20.237 19.000 -0.336 0.000 1.278 63 A HN 1.632 nan 8.150 nan 0.000 0.405 64 A N 0.278 122.618 122.820 -0.801 0.000 2.539 64 A HA 0.971 5.290 4.320 -0.000 0.000 0.296 64 A C -0.390 176.780 177.584 -0.690 0.000 1.073 64 A CA 0.012 51.549 52.037 -0.833 0.000 0.700 64 A CB 1.458 19.831 19.000 -1.046 0.000 1.296 64 A HN 2.524 nan 8.150 nan 0.000 0.405 65 A N 0.086 122.679 122.820 -0.378 0.000 2.401 65 A HA 1.015 5.335 4.320 -0.000 0.000 0.310 65 A C 0.465 178.110 177.584 0.101 0.000 1.075 65 A CA 0.243 52.201 52.037 -0.132 0.000 0.746 65 A CB 1.210 20.182 19.000 -0.046 0.000 1.277 65 A HN 2.889 nan 8.150 nan 0.000 0.425 66 G N 0.516 109.472 108.800 0.261 0.000 2.295 66 G HA2 0.019 3.979 3.960 -0.000 0.000 0.195 66 G HA3 0.019 3.979 3.960 -0.000 0.000 0.195 66 G C -0.400 174.704 174.900 0.339 0.000 1.269 66 G CA -0.234 45.036 45.100 0.283 0.000 1.170 66 G HN 0.858 nan 8.290 nan 0.000 0.511 67 K N 0.609 121.104 120.400 0.158 0.000 2.349 67 K HA 0.411 4.731 4.320 -0.000 0.000 0.289 67 K C 1.243 177.627 176.600 -0.360 0.000 1.064 67 K CA -0.193 56.075 56.287 -0.032 0.000 0.947 67 K CB 0.229 32.669 32.500 -0.099 0.000 1.007 67 K HN 0.443 nan 8.250 nan 0.000 0.478 68 F N 5.372 124.971 119.950 -0.586 0.000 2.069 68 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 68 F C 1.704 176.946 175.800 -0.931 0.000 1.113 68 F CA 2.533 59.829 58.000 -1.174 0.000 1.214 68 F CB -0.311 38.394 39.000 -0.493 0.000 0.978 68 F HN 0.818 nan 8.300 nan 0.000 0.474 69 N N -0.543 117.889 118.700 -0.447 0.000 2.205 69 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 69 N C 1.477 176.681 175.510 -0.510 0.000 1.015 69 N CA 1.779 54.581 53.050 -0.413 0.000 0.862 69 N CB -0.596 37.799 38.487 -0.154 0.000 0.986 69 N HN 0.533 nan 8.380 nan 0.000 0.429 70 E N -0.270 119.581 120.200 -0.582 0.000 2.051 70 E HA -0.095 4.255 4.350 -0.000 0.000 0.189 70 E C 1.560 177.986 176.600 -0.290 0.000 0.979 70 E CA 1.203 57.196 56.400 -0.679 0.000 0.803 70 E CB -0.212 28.881 29.700 -1.012 0.000 0.761 70 E HN 0.671 nan 8.360 nan 0.000 0.451 71 F N 0.951 120.801 119.950 -0.168 0.000 2.456 71 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 71 F C 1.583 177.334 175.800 -0.081 0.000 1.104 71 F CA 0.853 58.846 58.000 -0.011 0.000 1.435 71 F CB -0.635 38.400 39.000 0.058 0.000 1.078 71 F HN -0.124 nan 8.300 nan 0.000 0.546 72 D N 0.600 120.776 120.400 -0.373 0.000 2.117 72 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 72 D C 1.973 178.158 176.300 -0.191 0.000 0.982 72 D CA 1.389 55.161 54.000 -0.381 0.000 0.828 72 D CB -0.284 39.968 40.800 -0.913 0.000 0.967 72 D HN 0.145 nan 8.370 nan 0.000 0.464 73 N N -0.022 118.593 118.700 -0.143 0.000 2.061 73 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 73 N C 2.011 177.573 175.510 0.086 0.000 1.030 73 N CA 0.873 53.926 53.050 0.005 0.000 0.856 73 N CB -0.302 38.248 38.487 0.106 0.000 1.023 73 N HN 0.320 nan 8.380 nan 0.000 0.424 74 L N 0.766 122.095 121.223 0.176 0.000 2.093 74 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 74 L C 2.688 179.659 176.870 0.168 0.000 1.085 74 L CA 0.771 55.774 54.840 0.273 0.000 0.755 74 L CB -0.317 41.937 42.059 0.324 0.000 0.904 74 L HN 0.169 nan 8.230 nan 0.000 0.435 75 R N 0.553 120.960 120.500 -0.156 0.000 2.080 75 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 75 R C 2.491 178.643 176.300 -0.247 0.000 1.137 75 R CA 1.639 57.369 56.100 -0.616 0.000 0.943 75 R CB -0.098 29.753 30.300 -0.749 0.000 0.846 75 R HN 0.263 nan 8.270 nan 0.000 0.431 76 R N -0.754 119.666 120.500 -0.133 0.000 2.096 76 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 76 R C 2.365 178.658 176.300 -0.011 0.000 1.127 76 R CA 1.298 57.359 56.100 -0.065 0.000 0.968 76 R CB -0.481 29.792 30.300 -0.045 0.000 0.861 76 R HN 0.409 nan 8.270 nan 0.000 0.440 77 G N 0.110 108.928 108.800 0.030 0.000 2.408 77 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 77 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 77 G C 1.471 176.391 174.900 0.034 0.000 1.150 77 G CA 0.783 45.913 45.100 0.050 0.000 0.776 77 G HN 0.452 nan 8.290 nan 0.000 0.542 78 G N 0.970 109.789 108.800 0.031 0.000 2.402 78 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 78 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 78 G C 1.765 176.699 174.900 0.057 0.000 1.162 78 G CA 0.707 45.785 45.100 -0.037 0.000 0.777 78 G HN 0.428 nan 8.290 nan 0.000 0.539 79 I N 0.286 120.873 120.570 0.029 0.000 2.226 79 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 79 I C 2.827 178.982 176.117 0.063 0.000 1.100 79 I CA 1.437 62.765 61.300 0.046 0.000 1.374 79 I CB -0.146 37.850 38.000 -0.006 0.000 1.057 79 I HN 0.194 nan 8.210 nan 0.000 0.413 80 Q N 1.009 120.838 119.800 0.049 0.000 2.061 80 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 80 Q C 2.090 178.123 176.000 0.056 0.000 0.984 80 Q CA 2.103 57.932 55.803 0.044 0.000 0.846 80 Q CB -0.595 28.167 28.738 0.040 0.000 0.902 80 Q HN 0.487 nan 8.270 nan 0.000 0.421 81 F N 0.215 120.128 119.950 -0.063 0.000 2.075 81 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 81 F C 1.967 177.713 175.800 -0.090 0.000 1.113 81 F CA 1.819 59.770 58.000 -0.083 0.000 1.218 81 F CB -0.780 38.134 39.000 -0.143 0.000 0.984 81 F HN 0.164 nan 8.300 nan 0.000 0.472 82 A N 0.169 123.003 122.820 0.023 0.000 1.865 82 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 82 A C 1.977 179.411 177.584 -0.250 0.000 1.191 82 A CA 2.140 54.061 52.037 -0.192 0.000 0.623 82 A CB -1.179 17.785 19.000 -0.060 0.000 0.826 82 A HN 0.477 nan 8.150 nan 0.000 0.444 83 D N -0.824 119.587 120.400 0.019 0.000 2.144 83 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 83 D C 2.014 178.341 176.300 0.046 0.000 0.984 83 D CA 1.727 55.812 54.000 0.143 0.000 0.834 83 D CB -0.588 40.287 40.800 0.125 0.000 0.955 83 D HN 0.415 nan 8.370 nan 0.000 0.465 84 T N 0.821 115.339 114.554 -0.059 0.000 2.737 84 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 84 T C 1.953 176.601 174.700 -0.086 0.000 1.038 84 T CA 0.698 62.760 62.100 -0.064 0.000 1.144 84 T CB 0.174 68.972 68.868 -0.118 0.000 0.866 84 T HN 0.005 nan 8.240 nan 0.000 0.434 85 R N 0.782 121.123 120.500 -0.265 0.000 2.073 85 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 85 R C 2.811 179.108 176.300 -0.003 0.000 1.134 85 R CA 1.534 57.526 56.100 -0.181 0.000 0.952 85 R CB -1.356 28.669 30.300 -0.460 0.000 0.850 85 R HN 0.497 nan 8.270 nan 0.000 0.433 86 G N -0.422 108.332 108.800 -0.078 0.000 2.442 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 86 G C 1.441 176.430 174.900 0.149 0.000 1.141 86 G CA 0.741 45.886 45.100 0.074 0.000 0.763 86 G HN 0.385 nan 8.290 nan 0.000 0.554 87 Y N 1.698 122.006 120.300 0.014 0.000 2.263 87 Y HA 0.237 4.787 4.550 -0.000 0.000 0.292 87 Y C 2.789 178.640 175.900 -0.083 0.000 1.130 87 Y CA 0.993 59.085 58.100 -0.014 0.000 1.179 87 Y CB -0.151 38.296 38.460 -0.023 0.000 0.998 87 Y HN 0.226 nan 8.280 nan 0.000 0.532 88 A N -1.404 121.324 122.820 -0.152 0.000 2.016 88 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 88 A C 0.952 178.127 177.584 -0.681 0.000 1.162 88 A CA 1.147 52.921 52.037 -0.438 0.000 0.662 88 A CB -0.545 18.187 19.000 -0.446 0.000 0.812 88 A HN 0.540 nan 8.150 nan 0.000 0.450 89 Y N -1.461 118.765 120.300 -0.123 0.000 2.844 89 Y HA 0.502 5.052 4.550 -0.000 0.000 0.130 89 Y C 0.265 176.116 175.900 -0.082 0.000 0.874 89 Y CA -0.149 57.892 58.100 -0.099 0.000 1.804 89 Y CB 0.077 38.487 38.460 -0.083 0.000 1.191 89 Y HN 0.212 nan 8.280 nan 0.000 0.336 90 D N -1.720 118.775 120.400 0.159 0.000 2.596 90 D HA 0.344 4.984 4.640 -0.000 0.000 0.234 90 D C 0.241 176.620 176.300 0.131 0.000 1.181 90 D CA -0.525 53.531 54.000 0.095 0.000 0.856 90 D CB 1.499 42.339 40.800 0.066 0.000 1.498 90 D HN 0.138 nan 8.370 nan 0.000 0.446 91 R N 0.547 121.154 120.500 0.178 0.000 2.105 91 R HA -0.039 4.300 4.340 -0.000 0.000 0.239 91 R C 1.487 177.967 176.300 0.299 0.000 1.135 91 R CA 0.729 57.029 56.100 0.333 0.000 0.967 91 R CB -0.052 30.428 30.300 0.299 0.000 0.861 91 R HN 0.246 nan 8.270 nan 0.000 0.442 92 R N 0.930 121.524 120.500 0.156 0.000 2.285 92 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 92 R C 0.742 177.085 176.300 0.071 0.000 1.068 92 R CA 0.845 56.992 56.100 0.077 0.000 1.004 92 R CB -0.141 30.126 30.300 -0.054 0.000 0.873 92 R HN 0.346 nan 8.270 nan 0.000 0.467 93 D N 0.011 120.444 120.400 0.054 0.000 2.340 93 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 93 D C 0.044 176.321 176.300 -0.038 0.000 1.039 93 D CA 0.232 54.227 54.000 -0.009 0.000 0.866 93 D CB 0.692 41.468 40.800 -0.040 0.000 0.913 93 D HN -0.108 nan 8.370 nan 0.000 0.523 94 V N 1.772 121.671 119.914 -0.025 0.000 2.432 94 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 94 V C 0.680 176.794 176.094 0.034 0.000 1.043 94 V CA -0.190 62.044 62.300 -0.110 0.000 0.925 94 V CB 1.382 32.916 31.823 -0.481 0.000 0.985 94 V HN 0.126 nan 8.190 nan 0.000 0.466 95 T N 1.133 115.709 114.554 0.037 0.000 2.906 95 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 95 T C 1.144 175.889 174.700 0.076 0.000 1.075 95 T CA 0.020 62.171 62.100 0.085 0.000 1.005 95 T CB 1.861 70.770 68.868 0.069 0.000 1.136 95 T HN 0.627 nan 8.240 nan 0.000 0.498 96 G N 0.250 109.124 108.800 0.124 0.000 2.422 96 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 96 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 96 G C 1.440 176.294 174.900 -0.076 0.000 1.146 96 G CA 0.589 45.774 45.100 0.141 0.000 0.769 96 G HN 0.826 nan 8.290 nan 0.000 0.547 97 R N -0.069 120.347 120.500 -0.139 0.000 2.083 97 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 97 R C 2.642 178.754 176.300 -0.313 0.000 1.137 97 R CA 1.944 57.774 56.100 -0.449 0.000 0.951 97 R CB -0.352 29.854 30.300 -0.156 0.000 0.851 97 R HN 0.464 nan 8.270 nan 0.000 0.434 98 Q N 0.139 119.854 119.800 -0.142 0.000 2.061 98 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 98 Q C 2.241 178.134 176.000 -0.179 0.000 0.984 98 Q CA 1.830 57.575 55.803 -0.095 0.000 0.846 98 Q CB -0.061 28.691 28.738 0.024 0.000 0.902 98 Q HN 0.336 nan 8.270 nan 0.000 0.421 99 L N -0.332 120.806 121.223 -0.142 0.000 2.056 99 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 99 L C 2.402 179.140 176.870 -0.220 0.000 1.078 99 L CA 1.230 55.931 54.840 -0.233 0.000 0.749 99 L CB -0.492 41.547 42.059 -0.033 0.000 0.901 99 L HN 0.249 nan 8.230 nan 0.000 0.433 100 A N -0.171 122.558 122.820 -0.152 0.000 1.883 100 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 100 A C 2.177 179.675 177.584 -0.144 0.000 1.186 100 A CA 2.063 54.035 52.037 -0.109 0.000 0.624 100 A CB -0.766 17.985 19.000 -0.415 0.000 0.822 100 A HN 0.483 nan 8.150 nan 0.000 0.444 101 N N 0.186 118.741 118.700 -0.240 0.000 2.069 101 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 101 N C 1.706 177.088 175.510 -0.213 0.000 1.031 101 N CA 1.783 54.714 53.050 -0.199 0.000 0.852 101 N CB -0.501 37.870 38.487 -0.192 0.000 1.018 101 N HN 0.207 nan 8.380 nan 0.000 0.423 102 V N 0.213 119.912 119.914 -0.359 0.000 2.548 102 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 102 V C 1.576 177.473 176.094 -0.329 0.000 1.055 102 V CA 1.277 63.288 62.300 -0.482 0.000 1.065 102 V CB -0.579 30.635 31.823 -1.015 0.000 0.681 102 V HN 0.251 nan 8.190 nan 0.000 0.462 103 Y N 0.650 120.836 120.300 -0.191 0.000 2.200 103 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 103 Y C 2.508 178.359 175.900 -0.082 0.000 1.137 103 Y CA 1.130 59.173 58.100 -0.094 0.000 1.163 103 Y CB -1.208 37.236 38.460 -0.027 0.000 0.988 103 Y HN 0.288 nan 8.280 nan 0.000 0.518 104 A N -0.089 122.764 122.820 0.055 0.000 1.865 104 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 104 A C 2.267 179.838 177.584 -0.022 0.000 1.191 104 A CA 2.102 54.136 52.037 -0.004 0.000 0.623 104 A CB -0.981 17.994 19.000 -0.042 0.000 0.826 104 A HN 0.549 nan 8.150 nan 0.000 0.444 105 Q N -0.941 118.828 119.800 -0.051 0.000 2.084 105 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 105 Q C 2.020 177.999 176.000 -0.035 0.000 0.978 105 Q CA 2.154 57.926 55.803 -0.052 0.000 0.844 105 Q CB -0.342 28.348 28.738 -0.081 0.000 0.898 105 Q HN 0.596 nan 8.270 nan 0.000 0.426 106 T N 1.482 116.016 114.554 -0.034 0.000 2.674 106 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 106 T C 1.845 176.539 174.700 -0.009 0.000 1.039 106 T CA 1.291 63.379 62.100 -0.020 0.000 1.150 106 T CB -0.240 68.632 68.868 0.007 0.000 0.864 106 T HN 0.236 nan 8.240 nan 0.000 0.427 107 L N 0.660 121.901 121.223 0.030 0.000 2.083 107 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 107 L C 2.947 179.855 176.870 0.063 0.000 1.083 107 L CA 1.173 56.035 54.840 0.037 0.000 0.752 107 L CB -0.885 41.211 42.059 0.062 0.000 0.899 107 L HN 0.379 nan 8.230 nan 0.000 0.433 108 G N -0.851 107.970 108.800 0.034 0.000 2.446 108 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 108 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 108 G C 1.556 176.514 174.900 0.096 0.000 1.168 108 G CA 1.396 46.531 45.100 0.058 0.000 0.771 108 G HN 0.281 nan 8.290 nan 0.000 0.551 109 T N 1.236 115.813 114.554 0.039 0.000 2.708 109 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 109 T C 2.401 177.110 174.700 0.014 0.000 1.037 109 T CA 1.044 63.156 62.100 0.020 0.000 1.146 109 T CB -0.170 68.691 68.868 -0.011 0.000 0.865 109 T HN 0.242 nan 8.240 nan 0.000 0.435 110 I N 0.254 120.814 120.570 -0.018 0.000 2.226 110 I HA -0.149 4.020 4.170 -0.000 0.000 0.245 110 I C 2.111 178.249 176.117 0.035 0.000 1.100 110 I CA 1.332 62.585 61.300 -0.078 0.000 1.374 110 I CB -0.357 37.476 38.000 -0.278 0.000 1.057 110 I HN 0.156 nan 8.210 nan 0.000 0.413 111 F N 1.701 121.644 119.950 -0.012 0.000 2.171 111 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 111 F C 2.656 178.479 175.800 0.039 0.000 1.090 111 F CA 2.019 60.050 58.000 0.052 0.000 1.293 111 F CB -0.314 38.743 39.000 0.095 0.000 1.013 111 F HN 0.136 nan 8.300 nan 0.000 0.486 112 T N -3.960 110.621 114.554 0.045 0.000 3.037 112 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 112 T C 1.460 176.122 174.700 -0.063 0.000 1.073 112 T CA 0.853 62.928 62.100 -0.041 0.000 1.091 112 T CB -0.034 68.873 68.868 0.066 0.000 0.935 112 T HN 0.407 nan 8.240 nan 0.000 0.488 113 E N -0.049 120.126 120.200 -0.041 0.000 2.453 113 E HA 0.221 4.571 4.350 -0.000 0.000 0.211 113 E C 0.532 177.109 176.600 -0.038 0.000 0.897 113 E CA -0.268 56.110 56.400 -0.035 0.000 1.063 113 E CB 0.488 30.177 29.700 -0.019 0.000 1.080 113 E HN 0.345 nan 8.360 nan 0.000 0.512 114 Q N 0.489 120.263 119.800 -0.042 0.000 2.454 114 Q HA 0.171 4.511 4.340 -0.000 0.000 0.247 114 Q C 0.852 176.838 176.000 -0.023 0.000 1.028 114 Q CA 0.482 56.270 55.803 -0.024 0.000 0.910 114 Q CB 1.069 29.798 28.738 -0.015 0.000 1.276 114 Q HN 0.159 nan 8.270 nan 0.000 0.489 115 A N 2.955 125.775 122.820 0.000 0.000 1.933 115 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 115 A C 0.492 178.069 177.584 -0.011 0.000 1.175 115 A CA 1.498 53.531 52.037 -0.007 0.000 0.628 115 A CB -0.075 18.929 19.000 0.006 0.000 0.814 115 A HN 0.535 nan 8.150 nan 0.000 0.444 116 K N -0.235 120.177 120.400 0.020 0.000 2.422 116 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 116 K C -3.246 173.402 176.600 0.080 0.000 0.933 116 K CA -2.503 53.799 56.287 0.025 0.000 0.798 116 K CB 2.093 34.615 32.500 0.038 0.000 1.238 116 K HN -0.059 nan 8.250 nan 0.000 0.428 117 P HA 0.065 nan 4.420 nan 0.000 0.274 117 P C -1.061 176.432 177.300 0.322 0.000 1.231 117 P CA -0.230 62.968 63.100 0.163 0.000 0.790 117 P CB 0.240 32.014 31.700 0.123 0.000 0.951 118 Y N 0.697 121.084 120.300 0.144 0.000 2.465 118 Y HA 0.062 4.612 4.550 -0.000 0.000 0.331 118 Y C 1.183 177.161 175.900 0.130 0.000 1.102 118 Y CA -0.182 57.991 58.100 0.121 0.000 1.358 118 Y CB -0.097 38.443 38.460 0.134 0.000 1.213 118 Y HN 0.397 nan 8.280 nan 0.000 0.525 119 E N 3.458 123.745 120.200 0.145 0.000 2.028 119 E HA 0.362 4.711 4.350 -0.000 0.000 0.275 119 E C -0.747 175.941 176.600 0.146 0.000 1.171 119 E CA -0.364 56.094 56.400 0.097 0.000 1.186 119 E CB 0.083 29.800 29.700 0.029 0.000 1.256 119 E HN 0.378 nan 8.360 nan 0.000 0.474 120 V N -1.442 118.606 119.914 0.224 0.000 3.114 120 V HA 0.591 4.711 4.120 -0.000 0.000 0.308 120 V C -0.899 175.303 176.094 0.180 0.000 1.168 120 V CA -1.025 61.410 62.300 0.225 0.000 1.015 120 V CB 2.466 34.457 31.823 0.279 0.000 1.050 120 V HN 0.308 nan 8.190 nan 0.000 0.433 121 E N 1.655 121.902 120.200 0.078 0.000 2.275 121 E HA 0.707 5.057 4.350 -0.000 0.000 0.270 121 E C -1.736 174.782 176.600 -0.136 0.000 0.882 121 E CA -0.743 55.658 56.400 0.002 0.000 0.758 121 E CB 2.199 31.909 29.700 0.017 0.000 1.195 121 E HN 0.831 nan 8.360 nan 0.000 0.419 122 L N 2.579 123.692 121.223 -0.182 0.000 2.342 122 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 122 L C -0.612 176.101 176.870 -0.262 0.000 1.008 122 L CA -1.177 53.446 54.840 -0.361 0.000 0.818 122 L CB 1.891 43.683 42.059 -0.445 0.000 1.296 122 L HN 0.576 nan 8.230 nan 0.000 0.427 123 C N 2.940 122.041 119.300 -0.331 0.000 2.396 123 C HA 0.749 5.208 4.460 -0.000 0.000 0.321 123 C C -0.312 174.655 174.990 -0.039 0.000 1.233 123 C CA -0.335 58.622 59.018 -0.102 0.000 1.440 123 C CB 1.042 28.788 27.740 0.010 0.000 2.110 123 C HN 0.562 nan 8.230 nan 0.000 0.473 124 V N 5.771 125.772 119.914 0.144 0.000 2.459 124 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 124 V C 0.520 176.823 176.094 0.348 0.000 1.029 124 V CA -0.003 62.465 62.300 0.279 0.000 0.874 124 V CB 1.381 33.400 31.823 0.327 0.000 0.985 124 V HN 1.162 nan 8.190 nan 0.000 0.438 125 A N 4.103 127.152 122.820 0.382 0.000 2.413 125 A HA 0.906 5.226 4.320 -0.000 0.000 0.307 125 A C -0.749 177.005 177.584 0.283 0.000 1.087 125 A CA -0.625 51.596 52.037 0.305 0.000 0.750 125 A CB 1.820 20.991 19.000 0.286 0.000 1.296 125 A HN 0.818 nan 8.150 nan 0.000 0.423 126 E N 0.600 120.913 120.200 0.188 0.000 2.292 126 E HA 0.578 4.927 4.350 -0.000 0.000 0.272 126 E C -1.137 175.505 176.600 0.069 0.000 0.881 126 E CA -0.703 55.788 56.400 0.150 0.000 0.754 126 E CB 2.104 31.906 29.700 0.169 0.000 1.201 126 E HN 0.857 nan 8.360 nan 0.000 0.425 127 V N 0.470 120.407 119.914 0.038 0.000 3.096 127 V HA 0.917 5.036 4.120 -0.000 0.000 0.319 127 V C 0.266 176.335 176.094 -0.041 0.000 1.103 127 V CA -0.566 61.728 62.300 -0.010 0.000 1.016 127 V CB 1.200 33.011 31.823 -0.020 0.000 1.090 127 V HN 0.834 nan 8.190 nan 0.000 0.449 128 A N 0.731 123.533 122.820 -0.029 0.000 2.466 128 A HA 0.330 4.650 4.320 -0.000 0.000 0.238 128 A C 0.402 177.973 177.584 -0.022 0.000 1.074 128 A CA -0.160 51.876 52.037 -0.002 0.000 0.774 128 A CB -0.496 18.511 19.000 0.012 0.000 1.015 128 A HN 0.994 nan 8.150 nan 0.000 0.498 129 H N -0.463 118.651 119.070 0.073 0.000 2.679 129 H HA 0.052 4.608 4.556 -0.000 0.000 0.369 129 H C -0.374 175.020 175.328 0.110 0.000 1.178 129 H CA 0.529 56.640 56.048 0.106 0.000 1.419 129 H CB 0.364 30.187 29.762 0.102 0.000 1.458 129 H HN 0.677 nan 8.280 nan 0.000 0.605 130 Y N 0.633 121.024 120.300 0.152 0.000 2.805 130 Y HA -0.012 4.538 4.550 -0.000 0.000 0.331 130 Y C 1.346 177.292 175.900 0.078 0.000 1.241 130 Y CA 1.384 59.537 58.100 0.088 0.000 1.546 130 Y CB -0.129 38.377 38.460 0.076 0.000 1.248 130 Y HN 0.962 nan 8.280 nan 0.000 0.559 131 G N 3.752 112.230 108.800 -0.537 0.000 2.148 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 131 G C -0.020 174.795 174.900 -0.142 0.000 0.981 131 G CA 0.239 45.096 45.100 -0.404 0.000 0.670 131 G HN 0.628 nan 8.290 nan 0.000 0.528 132 E N 0.239 120.400 120.200 -0.065 0.000 2.222 132 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 132 E C -0.096 176.490 176.600 -0.022 0.000 0.963 132 E CA -0.194 56.199 56.400 -0.010 0.000 0.837 132 E CB 1.190 30.925 29.700 0.059 0.000 1.183 132 E HN 0.280 nan 8.360 nan 0.000 0.403 133 T N 0.210 114.757 114.554 -0.012 0.000 2.772 133 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 133 T C -0.389 174.312 174.700 0.001 0.000 0.994 133 T CA -0.917 61.174 62.100 -0.015 0.000 0.951 133 T CB 0.925 69.782 68.868 -0.018 0.000 0.933 133 T HN 0.371 nan 8.240 nan 0.000 0.447 134 K N 2.527 122.926 120.400 -0.002 0.000 2.575 134 K HA 0.256 4.576 4.320 -0.000 0.000 0.255 134 K C -0.661 175.934 176.600 -0.009 0.000 0.953 134 K CA -0.679 55.611 56.287 0.006 0.000 0.840 134 K CB 1.890 34.408 32.500 0.030 0.000 1.303 134 K HN 0.552 nan 8.250 nan 0.000 0.438 135 R N 3.546 124.038 120.500 -0.014 0.000 2.585 135 R HA 0.055 4.395 4.340 -0.000 0.000 0.275 135 R C -2.164 174.116 176.300 -0.035 0.000 1.018 135 R CA -1.082 55.002 56.100 -0.026 0.000 1.072 135 R CB 0.041 30.321 30.300 -0.033 0.000 0.953 135 R HN 0.388 nan 8.270 nan 0.000 0.419 136 P HA -0.050 nan 4.420 nan 0.000 0.268 136 P C -0.958 176.293 177.300 -0.081 0.000 1.208 136 P CA 0.414 63.483 63.100 -0.053 0.000 0.777 136 P CB 0.550 32.211 31.700 -0.065 0.000 0.875 137 E N 1.361 121.514 120.200 -0.079 0.000 2.187 137 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 137 E C -0.810 175.644 176.600 -0.243 0.000 0.896 137 E CA -0.638 55.641 56.400 -0.202 0.000 0.766 137 E CB 1.252 30.869 29.700 -0.139 0.000 1.142 137 E HN 0.305 nan 8.360 nan 0.000 0.408 138 L N 3.370 124.348 121.223 -0.408 0.000 2.356 138 L HA 0.495 4.835 4.340 -0.000 0.000 0.277 138 L C -1.190 175.392 176.870 -0.480 0.000 0.996 138 L CA -0.900 53.767 54.840 -0.289 0.000 0.822 138 L CB 0.722 42.668 42.059 -0.190 0.000 1.256 138 L HN 0.507 nan 8.230 nan 0.000 0.413 139 Y N 2.072 122.373 120.300 0.002 0.000 2.393 139 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 139 Y C -0.056 175.830 175.900 -0.024 0.000 0.988 139 Y CA -0.759 57.333 58.100 -0.013 0.000 1.078 139 Y CB 1.914 40.382 38.460 0.013 0.000 1.203 139 Y HN 0.429 nan 8.280 nan 0.000 0.453 140 R N 3.688 124.243 120.500 0.093 0.000 2.393 140 R HA 0.606 4.946 4.340 -0.000 0.000 0.315 140 R C -2.006 174.297 176.300 0.005 0.000 0.952 140 R CA -0.712 55.398 56.100 0.017 0.000 0.842 140 R CB 0.743 31.027 30.300 -0.028 0.000 1.163 140 R HN 0.774 nan 8.270 nan 0.000 0.450 141 I N 3.643 124.198 120.570 -0.026 0.000 2.406 141 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 141 I C 0.770 176.839 176.117 -0.080 0.000 0.999 141 I CA -0.343 60.931 61.300 -0.044 0.000 1.124 141 I CB 2.012 40.004 38.000 -0.013 0.000 1.289 141 I HN 0.627 nan 8.210 nan 0.000 0.441 142 T N 1.384 115.859 114.554 -0.133 0.000 2.884 142 T HA 0.293 4.643 4.350 -0.000 0.000 0.277 142 T C 1.165 175.739 174.700 -0.211 0.000 0.976 142 T CA -0.330 61.654 62.100 -0.192 0.000 0.956 142 T CB 0.476 69.131 68.868 -0.355 0.000 1.113 142 T HN 0.567 nan 8.240 nan 0.000 0.554 143 Y N 0.326 120.591 120.300 -0.058 0.000 2.403 143 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 143 Y C 1.585 177.393 175.900 -0.152 0.000 1.143 143 Y CA 1.088 59.178 58.100 -0.016 0.000 1.257 143 Y CB -0.937 37.560 38.460 0.062 0.000 0.984 143 Y HN 0.644 nan 8.280 nan 0.000 0.550 144 D N -0.781 119.210 120.400 -0.682 0.000 2.363 144 D HA 0.191 4.831 4.640 -0.000 0.000 0.214 144 D C 1.740 177.822 176.300 -0.363 0.000 1.093 144 D CA 0.418 53.932 54.000 -0.810 0.000 0.837 144 D CB 0.070 40.137 40.800 -1.222 0.000 0.948 144 D HN 0.508 nan 8.370 nan 0.000 0.507 145 G N 0.016 108.675 108.800 -0.236 0.000 2.175 145 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 145 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 145 G C 0.310 175.128 174.900 -0.137 0.000 0.982 145 G CA 0.144 45.169 45.100 -0.125 0.000 0.641 145 G HN 0.390 nan 8.290 nan 0.000 0.527 146 S N 0.061 115.637 115.700 -0.207 0.000 2.560 146 S HA 0.546 5.016 4.470 -0.000 0.000 0.284 146 S C 0.216 174.746 174.600 -0.116 0.000 1.327 146 S CA 0.632 58.733 58.200 -0.166 0.000 1.055 146 S CB 1.547 64.619 63.200 -0.214 0.000 0.868 146 S HN 0.890 nan 8.310 nan 0.000 0.506 147 I N 1.246 121.772 120.570 -0.073 0.000 2.686 147 I HA 0.742 4.912 4.170 -0.000 0.000 0.295 147 I C -1.188 174.925 176.117 -0.006 0.000 1.114 147 I CA -0.680 60.604 61.300 -0.027 0.000 1.038 147 I CB 1.663 39.655 38.000 -0.014 0.000 1.238 147 I HN 0.695 nan 8.210 nan 0.000 0.420 148 A N 4.579 127.415 122.820 0.027 0.000 2.488 148 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 148 A C -1.854 175.750 177.584 0.034 0.000 1.044 148 A CA -0.636 51.407 52.037 0.010 0.000 0.693 148 A CB 1.395 20.368 19.000 -0.045 0.000 1.272 148 A HN 0.747 nan 8.150 nan 0.000 0.402 149 D N 1.513 121.909 120.400 -0.008 0.000 2.177 149 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 149 D C -0.478 175.679 176.300 -0.239 0.000 1.063 149 D CA -0.249 53.635 54.000 -0.194 0.000 0.867 149 D CB 1.082 41.702 40.800 -0.301 0.000 1.168 149 D HN 0.255 nan 8.370 nan 0.000 0.445 150 E N 2.397 122.412 120.200 -0.309 0.000 2.195 150 E HA 0.267 4.617 4.350 -0.000 0.000 0.271 150 E C -1.793 174.580 176.600 -0.378 0.000 0.923 150 E CA -2.007 54.197 56.400 -0.327 0.000 0.790 150 E CB 1.694 31.198 29.700 -0.326 0.000 1.155 150 E HN 0.311 nan 8.360 nan 0.000 0.402 151 P HA 0.055 nan 4.420 nan 0.000 0.219 151 P C 0.566 177.504 177.300 -0.603 0.000 1.154 151 P CA 1.270 64.018 63.100 -0.587 0.000 0.826 151 P CB 0.417 31.618 31.700 -0.832 0.000 0.795 152 H N -2.789 116.080 119.070 -0.335 0.000 2.545 152 H HA 0.322 4.878 4.556 -0.000 0.000 0.251 152 H C 0.252 175.371 175.328 -0.348 0.000 0.934 152 H CA -0.136 55.684 56.048 -0.379 0.000 1.116 152 H CB 0.442 29.841 29.762 -0.604 0.000 1.439 152 H HN 0.086 nan 8.280 nan 0.000 0.445 153 F N -1.296 118.490 119.950 -0.273 0.000 2.713 153 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 153 F C -1.974 173.739 175.800 -0.145 0.000 1.141 153 F CA -1.476 56.393 58.000 -0.218 0.000 0.939 153 F CB 1.185 40.024 39.000 -0.268 0.000 1.325 153 F HN -0.305 nan 8.300 nan 0.000 0.453 154 V N 2.126 122.134 119.914 0.157 0.000 2.709 154 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 154 V C -1.042 175.139 176.094 0.147 0.000 1.062 154 V CA -0.815 61.534 62.300 0.082 0.000 0.901 154 V CB 1.923 33.752 31.823 0.011 0.000 1.003 154 V HN 0.811 nan 8.190 nan 0.000 0.425 155 V N 5.743 125.732 119.914 0.125 0.000 2.540 155 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 155 V C -0.283 175.838 176.094 0.045 0.000 1.035 155 V CA -0.398 61.956 62.300 0.091 0.000 0.873 155 V CB 1.761 33.648 31.823 0.106 0.000 0.992 155 V HN 0.879 nan 8.190 nan 0.000 0.428 156 M N 2.775 122.390 119.600 0.026 0.000 2.484 156 M HA 0.791 5.271 4.480 -0.000 0.000 0.289 156 M C 0.128 176.435 176.300 0.012 0.000 1.206 156 M CA -0.364 54.941 55.300 0.008 0.000 0.892 156 M CB 2.501 35.084 32.600 -0.029 0.000 1.712 156 M HN 0.963 nan 8.290 nan 0.000 0.462 157 G N 0.888 109.703 108.800 0.025 0.000 2.722 157 G HA2 0.337 4.296 3.960 -0.000 0.000 0.686 157 G HA3 0.337 4.296 3.960 -0.000 0.000 0.686 157 G C 0.051 174.973 174.900 0.036 0.000 1.282 157 G CA -0.103 45.017 45.100 0.034 0.000 0.817 157 G HN 1.631 nan 8.290 nan 0.000 0.605 158 G N -0.005 108.819 108.800 0.040 0.000 2.578 158 G HA2 0.265 4.225 3.960 -0.000 0.000 0.275 158 G HA3 0.265 4.225 3.960 -0.000 0.000 0.275 158 G C 0.804 175.723 174.900 0.032 0.000 1.271 158 G CA 1.238 46.359 45.100 0.034 0.000 0.941 158 G HN 2.833 nan 8.290 nan 0.000 0.564 159 T N -2.203 112.367 114.554 0.027 0.000 2.782 159 T HA 0.525 4.875 4.350 -0.000 0.000 0.298 159 T C 1.528 176.243 174.700 0.025 0.000 0.944 159 T CA 0.825 62.940 62.100 0.025 0.000 1.001 159 T CB 0.856 69.736 68.868 0.020 0.000 0.932 159 T HN 1.611 nan 8.240 nan 0.000 0.524 160 T N 0.339 114.911 114.554 0.030 0.000 3.054 160 T HA 0.040 4.390 4.350 -0.000 0.000 0.259 160 T C 1.534 176.254 174.700 0.034 0.000 1.092 160 T CA 0.245 62.365 62.100 0.034 0.000 1.121 160 T CB -0.192 68.701 68.868 0.041 0.000 0.912 160 T HN 0.515 nan 8.240 nan 0.000 0.489 161 E N 2.610 122.828 120.200 0.031 0.000 2.033 161 E HA -0.053 4.297 4.350 -0.000 0.000 0.199 161 E C -0.609 176.005 176.600 0.024 0.000 1.011 161 E CA 1.743 58.161 56.400 0.030 0.000 0.815 161 E CB -1.151 28.564 29.700 0.025 0.000 0.755 161 E HN 0.423 nan 8.360 nan 0.000 0.451 162 P HA -0.129 nan 4.420 nan 0.000 0.215 162 P C 1.162 178.459 177.300 -0.005 0.000 1.153 162 P CA 1.284 64.387 63.100 0.005 0.000 0.853 162 P CB -0.034 31.669 31.700 0.003 0.000 0.788 163 I N -0.641 119.926 120.570 -0.005 0.000 2.202 163 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 163 I C 2.375 178.464 176.117 -0.047 0.000 1.091 163 I CA 1.550 62.834 61.300 -0.026 0.000 1.368 163 I CB -1.002 36.990 38.000 -0.013 0.000 1.058 163 I HN -0.094 nan 8.210 nan 0.000 0.410 164 A N 1.134 123.960 122.820 0.011 0.000 1.902 164 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 164 A C 2.084 179.694 177.584 0.044 0.000 1.181 164 A CA 1.828 53.909 52.037 0.074 0.000 0.623 164 A CB -0.650 18.442 19.000 0.153 0.000 0.818 164 A HN 0.405 nan 8.150 nan 0.000 0.443 165 N N 0.615 119.332 118.700 0.029 0.000 2.084 165 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 165 N C 1.942 177.443 175.510 -0.015 0.000 1.030 165 N CA 1.672 54.735 53.050 0.023 0.000 0.849 165 N CB -0.708 37.790 38.487 0.018 0.000 1.012 165 N HN 0.451 nan 8.380 nan 0.000 0.423 166 A N 1.299 124.092 122.820 -0.044 0.000 1.917 166 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 166 A C 2.123 179.637 177.584 -0.117 0.000 1.182 166 A CA 1.129 53.127 52.037 -0.065 0.000 0.633 166 A CB -0.617 18.344 19.000 -0.065 0.000 0.819 166 A HN 0.129 nan 8.150 nan 0.000 0.448 167 L N -0.306 120.775 121.223 -0.236 0.000 2.017 167 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 167 L C 2.320 179.029 176.870 -0.268 0.000 1.073 167 L CA 2.256 56.816 54.840 -0.466 0.000 0.745 167 L CB -1.228 40.097 42.059 -1.223 0.000 0.894 167 L HN 0.469 nan 8.230 nan 0.000 0.432 168 K N -0.555 119.799 120.400 -0.076 0.000 2.286 168 K HA -0.257 4.063 4.320 -0.000 0.000 0.203 168 K C 1.965 178.622 176.600 0.095 0.000 1.045 168 K CA 1.622 58.008 56.287 0.165 0.000 0.935 168 K CB 0.204 32.815 32.500 0.185 0.000 0.737 168 K HN 0.309 nan 8.250 nan 0.000 0.460 169 E N -0.449 119.767 120.200 0.028 0.000 2.057 169 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 169 E C 1.552 178.158 176.600 0.010 0.000 0.969 169 E CA 1.416 57.826 56.400 0.018 0.000 0.812 169 E CB 0.102 29.800 29.700 -0.002 0.000 0.777 169 E HN 0.233 nan 8.360 nan 0.000 0.455 170 S N -0.997 114.697 115.700 -0.010 0.000 2.535 170 S HA 0.044 4.514 4.470 -0.000 0.000 0.214 170 S C 0.384 174.972 174.600 -0.020 0.000 0.980 170 S CA -0.579 57.606 58.200 -0.026 0.000 0.907 170 S CB -0.431 62.742 63.200 -0.046 0.000 0.790 170 S HN 0.343 nan 8.310 nan 0.000 0.510 171 Y N 3.169 123.406 120.300 -0.104 0.000 2.569 171 Y HA 0.456 5.006 4.550 -0.000 0.000 0.332 171 Y C 0.067 175.927 175.900 -0.068 0.000 1.120 171 Y CA -0.593 57.453 58.100 -0.090 0.000 1.416 171 Y CB 0.032 38.456 38.460 -0.061 0.000 1.210 171 Y HN 0.333 nan 8.280 nan 0.000 0.528 172 A N 6.294 128.635 122.820 -0.798 0.000 2.331 172 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 172 A C -0.544 176.459 177.584 -0.968 0.000 1.138 172 A CA -0.913 50.732 52.037 -0.653 0.000 0.790 172 A CB 0.602 19.404 19.000 -0.329 0.000 1.206 172 A HN 0.842 nan 8.150 nan 0.000 0.470 173 E N 1.978 121.823 120.200 -0.593 0.000 2.413 173 E HA 0.068 4.417 4.350 -0.000 0.000 0.263 173 E C -0.142 176.361 176.600 -0.160 0.000 1.015 173 E CA 0.187 56.423 56.400 -0.273 0.000 0.916 173 E CB 0.125 29.797 29.700 -0.047 0.000 0.947 173 E HN 0.651 nan 8.360 nan 0.000 0.440 174 N N 0.612 119.283 118.700 -0.049 0.000 2.747 174 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 174 N C -0.918 174.583 175.510 -0.015 0.000 1.107 174 N CA 0.841 53.886 53.050 -0.009 0.000 0.707 174 N CB -1.599 36.881 38.487 -0.012 0.000 1.054 174 N HN 0.506 nan 8.380 nan 0.000 0.555 175 A N 0.330 123.123 122.820 -0.045 0.000 2.406 175 A HA 0.486 4.806 4.320 -0.000 0.000 0.243 175 A C 1.098 178.714 177.584 0.053 0.000 1.082 175 A CA 0.382 52.395 52.037 -0.041 0.000 0.786 175 A CB 0.332 19.266 19.000 -0.110 0.000 1.029 175 A HN 0.543 nan 8.150 nan 0.000 0.495 176 S N 0.586 116.291 115.700 0.009 0.000 2.596 176 S HA 0.193 4.663 4.470 -0.000 0.000 0.260 176 S C 1.110 175.659 174.600 -0.084 0.000 1.336 176 S CA 0.054 58.266 58.200 0.021 0.000 0.993 176 S CB 0.361 63.554 63.200 -0.012 0.000 0.923 176 S HN 1.149 nan 8.310 nan 0.000 0.567 177 L N 1.773 122.902 121.223 -0.158 0.000 2.013 177 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 177 L C 2.525 179.239 176.870 -0.259 0.000 1.073 177 L CA 2.512 57.102 54.840 -0.417 0.000 0.753 177 L CB -1.903 39.976 42.059 -0.300 0.000 0.890 177 L HN 0.982 nan 8.230 nan 0.000 0.432 178 T N -0.568 113.899 114.554 -0.144 0.000 2.708 178 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 178 T C 1.547 176.186 174.700 -0.101 0.000 1.037 178 T CA 1.533 63.570 62.100 -0.105 0.000 1.146 178 T CB -0.405 68.423 68.868 -0.068 0.000 0.865 178 T HN 0.397 nan 8.240 nan 0.000 0.435 179 D N 1.289 121.633 120.400 -0.094 0.000 2.117 179 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 179 D C 2.431 178.672 176.300 -0.098 0.000 0.987 179 D CA 1.253 55.202 54.000 -0.086 0.000 0.829 179 D CB -0.489 40.265 40.800 -0.078 0.000 0.961 179 D HN 0.396 nan 8.370 nan 0.000 0.460 180 A N 1.023 123.768 122.820 -0.125 0.000 1.883 180 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 180 A C 2.177 179.695 177.584 -0.110 0.000 1.186 180 A CA 1.137 53.104 52.037 -0.116 0.000 0.624 180 A CB -0.805 18.088 19.000 -0.178 0.000 0.822 180 A HN 0.235 nan 8.150 nan 0.000 0.444 181 L N -0.258 120.880 121.223 -0.142 0.000 2.012 181 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 181 L C 2.434 179.261 176.870 -0.072 0.000 1.073 181 L CA 2.413 57.190 54.840 -0.106 0.000 0.748 181 L CB -0.720 41.273 42.059 -0.111 0.000 0.891 181 L HN 0.454 nan 8.230 nan 0.000 0.431 182 R N -0.596 119.861 120.500 -0.071 0.000 2.073 182 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 182 R C 2.381 178.649 176.300 -0.054 0.000 1.134 182 R CA 1.982 58.049 56.100 -0.056 0.000 0.952 182 R CB -0.358 29.910 30.300 -0.053 0.000 0.850 182 R HN 0.431 nan 8.270 nan 0.000 0.433 183 I N 0.478 121.012 120.570 -0.060 0.000 2.151 183 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 183 I C 2.509 178.589 176.117 -0.061 0.000 1.080 183 I CA 1.554 62.819 61.300 -0.059 0.000 1.339 183 I CB -0.405 37.562 38.000 -0.056 0.000 1.039 183 I HN 0.329 nan 8.210 nan 0.000 0.409 184 A N 0.244 123.031 122.820 -0.055 0.000 1.855 184 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 184 A C 2.407 179.966 177.584 -0.043 0.000 1.191 184 A CA 1.657 53.662 52.037 -0.052 0.000 0.613 184 A CB -1.007 17.971 19.000 -0.037 0.000 0.829 184 A HN 0.223 nan 8.150 nan 0.000 0.442 185 V N 0.044 119.936 119.914 -0.036 0.000 2.332 185 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 185 V C 3.038 179.114 176.094 -0.029 0.000 1.055 185 V CA 2.043 64.327 62.300 -0.027 0.000 1.038 185 V CB -1.265 30.543 31.823 -0.025 0.000 0.651 185 V HN 0.631 nan 8.190 nan 0.000 0.450 186 A N 0.011 122.809 122.820 -0.036 0.000 1.858 186 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 186 A C 2.468 180.028 177.584 -0.039 0.000 1.190 186 A CA 2.047 54.063 52.037 -0.035 0.000 0.617 186 A CB -0.945 18.032 19.000 -0.039 0.000 0.827 186 A HN 0.579 nan 8.150 nan 0.000 0.443 187 A N -0.819 121.968 122.820 -0.055 0.000 1.948 187 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 187 A C 2.065 179.621 177.584 -0.045 0.000 1.177 187 A CA 1.880 53.877 52.037 -0.067 0.000 0.636 187 A CB -0.568 18.364 19.000 -0.113 0.000 0.815 187 A HN 0.449 nan 8.150 nan 0.000 0.449 188 L N -0.207 120.995 121.223 -0.035 0.000 2.093 188 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 188 L C 2.562 179.425 176.870 -0.012 0.000 1.085 188 L CA 1.624 56.454 54.840 -0.018 0.000 0.755 188 L CB -0.743 41.310 42.059 -0.010 0.000 0.904 188 L HN 0.370 nan 8.230 nan 0.000 0.435 189 R N -0.372 120.119 120.500 -0.015 0.000 2.083 189 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 189 R C 1.324 177.619 176.300 -0.009 0.000 1.137 189 R CA 0.854 56.947 56.100 -0.011 0.000 0.951 189 R CB -0.818 29.474 30.300 -0.013 0.000 0.851 189 R HN 0.410 nan 8.270 nan 0.000 0.434 204 G N 0.599 109.399 108.800 0.000 0.000 2.568 204 G HA2 0.486 4.446 3.960 -0.000 0.000 0.293 204 G HA3 0.486 4.446 3.960 -0.000 0.000 0.293 204 G C 1.000 175.902 174.900 0.003 0.000 1.347 204 G CA -0.376 44.724 45.100 -0.000 0.000 1.039 204 G HN 0.141 nan 8.290 nan 0.000 0.523 205 V N 0.777 120.692 119.914 0.002 0.000 2.453 205 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 205 V C 3.145 179.244 176.094 0.009 0.000 1.068 205 V CA 2.534 64.837 62.300 0.005 0.000 1.070 205 V CB -0.834 30.991 31.823 0.004 0.000 0.664 205 V HN 0.780 nan 8.190 nan 0.000 0.461 206 A N 0.031 122.855 122.820 0.007 0.000 2.119 206 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 206 A C 2.143 179.734 177.584 0.011 0.000 1.153 206 A CA 1.480 53.522 52.037 0.008 0.000 0.692 206 A CB -0.243 18.760 19.000 0.005 0.000 0.799 206 A HN 0.698 nan 8.150 nan 0.000 0.458 207 S N -1.671 114.036 115.700 0.012 0.000 2.730 207 S HA 0.560 5.030 4.470 -0.000 0.000 0.244 207 S C -0.059 174.554 174.600 0.020 0.000 1.022 207 S CA -0.478 57.731 58.200 0.015 0.000 1.014 207 S CB -0.218 62.989 63.200 0.011 0.000 0.963 207 S HN 0.227 nan 8.310 nan 0.000 0.540 208 L N 1.591 122.827 121.223 0.022 0.000 2.362 208 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 208 L C -0.450 176.443 176.870 0.038 0.000 1.002 208 L CA -0.482 54.375 54.840 0.028 0.000 0.818 208 L CB 2.274 44.345 42.059 0.019 0.000 1.298 208 L HN 0.247 nan 8.230 nan 0.000 0.420 209 E N 2.343 122.575 120.200 0.052 0.000 2.145 209 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 209 E C -1.768 174.878 176.600 0.077 0.000 0.906 209 E CA -0.545 55.896 56.400 0.068 0.000 0.761 209 E CB 1.980 31.732 29.700 0.087 0.000 1.116 209 E HN 0.306 nan 8.360 nan 0.000 0.408 210 V N 2.712 122.666 119.914 0.067 0.000 2.656 210 V HA 0.880 4.999 4.120 -0.000 0.000 0.307 210 V C -0.558 175.563 176.094 0.045 0.000 1.051 210 V CA -0.460 61.879 62.300 0.064 0.000 0.893 210 V CB 1.527 33.364 31.823 0.024 0.000 0.999 210 V HN 0.848 nan 8.190 nan 0.000 0.426 211 A N 3.368 126.230 122.820 0.069 0.000 2.610 211 A HA 0.972 5.292 4.320 -0.000 0.000 0.291 211 A C -1.160 176.448 177.584 0.041 0.000 1.086 211 A CA -0.333 51.662 52.037 -0.071 0.000 0.677 211 A CB 2.154 21.003 19.000 -0.251 0.000 1.278 211 A HN 1.743 nan 8.150 nan 0.000 0.414 212 V N -1.513 118.346 119.914 -0.092 0.000 2.962 212 V HA 0.780 4.900 4.120 -0.000 0.000 0.313 212 V C -0.804 175.339 176.094 0.082 0.000 1.099 212 V CA -0.880 61.467 62.300 0.080 0.000 0.971 212 V CB 1.683 33.585 31.823 0.132 0.000 1.028 212 V HN 0.803 nan 8.190 nan 0.000 0.430 213 L N 2.837 124.179 121.223 0.199 0.000 2.282 213 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 213 L C -0.313 176.616 176.870 0.098 0.000 1.075 213 L CA -0.047 54.909 54.840 0.194 0.000 0.839 213 L CB 0.647 42.844 42.059 0.231 0.000 1.219 213 L HN 0.765 nan 8.230 nan 0.000 0.434 214 D N 2.860 123.316 120.400 0.094 0.000 2.380 214 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 214 D C 0.910 177.246 176.300 0.060 0.000 1.154 214 D CA -0.215 53.830 54.000 0.075 0.000 0.859 214 D CB 1.884 42.738 40.800 0.090 0.000 1.045 214 D HN 0.535 nan 8.370 nan 0.000 0.495 215 A N 4.369 127.194 122.820 0.007 0.000 2.178 215 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 215 A C 1.876 179.518 177.584 0.097 0.000 1.157 215 A CA 0.641 52.692 52.037 0.023 0.000 0.689 215 A CB -0.271 18.704 19.000 -0.043 0.000 0.787 215 A HN 0.546 nan 8.150 nan 0.000 0.465 216 N N 0.045 118.812 118.700 0.111 0.000 2.463 216 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 216 N C 0.211 175.898 175.510 0.295 0.000 1.078 216 N CA 0.158 53.326 53.050 0.196 0.000 0.902 216 N CB -0.111 38.454 38.487 0.129 0.000 0.970 216 N HN 0.259 nan 8.380 nan 0.000 0.451 217 R N 0.812 121.425 120.500 0.188 0.000 2.594 217 R HA 0.131 4.471 4.340 -0.000 0.000 0.272 217 R C -1.468 174.869 176.300 0.061 0.000 1.074 217 R CA -1.453 54.705 56.100 0.097 0.000 1.105 217 R CB -0.236 30.108 30.300 0.072 0.000 1.008 217 R HN 0.081 nan 8.270 nan 0.000 0.472 218 P HA -0.068 nan 4.420 nan 0.000 0.214 218 P C 0.935 178.196 177.300 -0.064 0.000 1.162 218 P CA 1.390 64.267 63.100 -0.371 0.000 0.879 218 P CB 0.362 31.844 31.700 -0.363 0.000 0.786 219 R N -1.880 118.610 120.500 -0.018 0.000 3.007 219 R HA 0.235 4.575 4.340 -0.000 0.000 0.162 219 R C 0.309 176.635 176.300 0.043 0.000 1.083 219 R CA -0.107 56.014 56.100 0.036 0.000 1.093 219 R CB 0.475 30.781 30.300 0.010 0.000 1.305 219 R HN -0.129 nan 8.270 nan 0.000 0.511 220 R N 1.040 121.558 120.500 0.030 0.000 2.248 220 R HA 0.251 4.591 4.340 -0.000 0.000 0.337 220 R C 0.295 176.656 176.300 0.102 0.000 1.085 220 R CA 0.175 56.309 56.100 0.057 0.000 0.934 220 R CB 1.485 31.814 30.300 0.048 0.000 1.034 220 R HN 0.364 nan 8.270 nan 0.000 0.465 221 A N 4.296 127.194 122.820 0.130 0.000 2.067 221 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 221 A C 0.516 178.214 177.584 0.191 0.000 1.156 221 A CA 0.242 52.364 52.037 0.142 0.000 0.683 221 A CB 0.014 19.091 19.000 0.128 0.000 0.808 221 A HN 0.633 nan 8.150 nan 0.000 0.455 222 F N 2.092 122.101 119.950 0.099 0.000 2.467 222 F HA 0.438 4.965 4.527 -0.000 0.000 0.362 222 F C 0.674 176.535 175.800 0.103 0.000 1.090 222 F CA -0.347 57.728 58.000 0.125 0.000 1.202 222 F CB 0.517 39.587 39.000 0.117 0.000 1.113 222 F HN 0.318 nan 8.300 nan 0.000 0.541 223 R N 5.651 125.882 120.500 -0.448 0.000 2.548 223 R HA 0.518 4.858 4.340 -0.000 0.000 0.280 223 R C -1.416 174.627 176.300 -0.427 0.000 1.061 223 R CA -1.078 54.849 56.100 -0.289 0.000 0.915 223 R CB 1.339 31.594 30.300 -0.075 0.000 1.210 223 R HN 0.602 nan 8.270 nan 0.000 0.442 224 R N 2.448 122.801 120.500 -0.246 0.000 2.490 224 R HA 0.404 4.744 4.340 -0.000 0.000 0.278 224 R C -0.192 176.068 176.300 -0.067 0.000 1.069 224 R CA -0.388 55.628 56.100 -0.140 0.000 1.080 224 R CB 0.888 31.195 30.300 0.011 0.000 1.030 224 R HN 0.522 nan 8.270 nan 0.000 0.491 225 I N 2.241 122.784 120.570 -0.044 0.000 2.382 225 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 225 I C 0.105 176.220 176.117 -0.004 0.000 1.007 225 I CA -0.414 60.872 61.300 -0.024 0.000 1.142 225 I CB 1.638 39.618 38.000 -0.032 0.000 1.289 225 I HN 0.711 nan 8.210 nan 0.000 0.453 226 T N 1.350 115.906 114.554 0.003 0.000 2.887 226 T HA 0.804 5.153 4.350 -0.000 0.000 0.292 226 T C 0.603 175.307 174.700 0.008 0.000 1.087 226 T CA -0.055 62.052 62.100 0.012 0.000 1.009 226 T CB 1.850 70.731 68.868 0.022 0.000 1.203 226 T HN 0.883 nan 8.240 nan 0.000 0.518 227 G N 1.896 110.702 108.800 0.010 0.000 2.652 227 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.318 227 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.318 227 G C 1.359 176.261 174.900 0.003 0.000 1.295 227 G CA 2.277 47.382 45.100 0.007 0.000 0.999 227 G HN 2.040 nan 8.290 nan 0.000 0.548 228 S N 0.371 116.073 115.700 0.003 0.000 2.359 228 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 228 S C 2.729 177.327 174.600 -0.003 0.000 1.035 228 S CA 2.909 61.109 58.200 0.000 0.000 1.018 228 S CB -0.922 62.279 63.200 0.001 0.000 0.876 228 S HN 2.049 nan 8.310 nan 0.000 0.448 229 A N 1.942 124.761 122.820 -0.002 0.000 1.902 229 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 229 A C 2.260 179.838 177.584 -0.011 0.000 1.181 229 A CA 1.611 53.645 52.037 -0.006 0.000 0.623 229 A CB -0.902 18.095 19.000 -0.004 0.000 0.818 229 A HN 0.519 nan 8.150 nan 0.000 0.443 230 L N -0.376 120.842 121.223 -0.009 0.000 2.017 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 230 L C 2.443 179.304 176.870 -0.014 0.000 1.073 230 L CA 2.830 57.663 54.840 -0.013 0.000 0.745 230 L CB -0.989 41.066 42.059 -0.006 0.000 0.894 230 L HN 0.462 nan 8.230 nan 0.000 0.432 231 Q N 0.048 119.843 119.800 -0.009 0.000 2.152 231 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 231 Q C 2.074 178.066 176.000 -0.012 0.000 0.985 231 Q CA 2.197 57.994 55.803 -0.009 0.000 0.863 231 Q CB -0.552 28.183 28.738 -0.005 0.000 0.904 231 Q HN 0.635 nan 8.270 nan 0.000 0.422 232 A N -0.430 122.382 122.820 -0.012 0.000 2.067 232 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 232 A C 1.787 179.359 177.584 -0.020 0.000 1.158 232 A CA 1.056 53.085 52.037 -0.014 0.000 0.661 232 A CB -0.359 18.634 19.000 -0.011 0.000 0.801 232 A HN 0.447 nan 8.150 nan 0.000 0.452 233 L N -0.881 120.327 121.223 -0.025 0.000 2.567 233 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 233 L C 0.572 177.420 176.870 -0.037 0.000 1.119 233 L CA -0.135 54.684 54.840 -0.036 0.000 0.871 233 L CB -0.253 41.778 42.059 -0.047 0.000 1.036 233 L HN 0.282 nan 8.230 nan 0.000 0.459 234 L N 0.000 121.206 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502