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 3pcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.175 121.747 120.570 0.002 0.000 2.519 2 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 2 I C 0.331 176.449 176.117 0.002 0.000 1.047 2 I CA -0.019 61.282 61.300 0.002 0.000 1.381 2 I CB 0.362 38.363 38.000 0.003 0.000 1.417 2 I HN 0.272 nan 8.210 nan 0.000 0.540 3 E N 5.444 125.645 120.200 0.002 0.000 2.234 3 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 3 E C -0.768 175.834 176.600 0.002 0.000 0.877 3 E CA -0.849 55.552 56.400 0.002 0.000 0.758 3 E CB 2.702 32.402 29.700 0.001 0.000 1.170 3 E HN 0.173 nan 8.360 nan 0.000 0.415 4 L N 1.211 122.435 121.223 0.002 0.000 2.657 4 L HA 0.397 4.737 4.340 -0.000 0.000 0.240 4 L C 0.528 177.399 176.870 0.001 0.000 1.151 4 L CA -0.606 54.235 54.840 0.002 0.000 0.831 4 L CB 0.061 42.121 42.059 0.003 0.000 1.539 4 L HN 0.440 nan 8.230 nan 0.000 0.511 5 L N 1.707 122.930 121.223 0.001 0.000 2.426 5 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 5 L C -1.838 175.032 176.870 0.001 0.000 1.169 5 L CA -1.654 53.187 54.840 0.000 0.000 0.836 5 L CB -0.145 41.913 42.059 -0.000 0.000 1.112 5 L HN 0.463 nan 8.230 nan 0.000 0.465 6 P HA 0.120 nan 4.420 nan 0.000 0.275 6 P C -0.570 176.731 177.300 0.002 0.000 1.227 6 P CA -0.488 62.612 63.100 0.001 0.000 0.781 6 P CB 0.651 32.352 31.700 0.000 0.000 0.906 7 E N 0.895 121.097 120.200 0.004 0.000 2.398 7 E HA 0.066 4.415 4.350 -0.000 0.000 0.263 7 E C -0.398 176.207 176.600 0.007 0.000 1.046 7 E CA -0.154 56.250 56.400 0.007 0.000 0.908 7 E CB 0.388 30.094 29.700 0.010 0.000 0.963 7 E HN 0.345 nan 8.360 nan 0.000 0.431 8 T N 6.158 120.717 114.554 0.008 0.000 2.867 8 T HA 0.099 4.449 4.350 -0.000 0.000 0.297 8 T C -2.189 172.519 174.700 0.014 0.000 0.989 8 T CA -0.956 61.149 62.100 0.008 0.000 1.159 8 T CB 0.332 69.203 68.868 0.006 0.000 0.928 8 T HN 0.371 nan 8.240 nan 0.000 0.538 9 P HA 0.178 nan 4.420 nan 0.000 0.268 9 P C -0.060 177.253 177.300 0.021 0.000 1.204 9 P CA -0.295 62.812 63.100 0.012 0.000 0.768 9 P CB 0.504 32.207 31.700 0.005 0.000 0.842 10 S N 2.226 117.944 115.700 0.031 0.000 2.593 10 S HA 0.195 4.664 4.470 -0.000 0.000 0.269 10 S C -0.393 174.229 174.600 0.037 0.000 1.334 10 S CA -0.266 57.967 58.200 0.054 0.000 1.015 10 S CB -0.048 63.193 63.200 0.067 0.000 0.912 10 S HN 0.337 nan 8.310 nan 0.000 0.541 11 Q N 1.020 120.850 119.800 0.050 0.000 2.416 11 Q HA 0.259 4.599 4.340 -0.000 0.000 0.281 11 Q C -0.500 175.532 176.000 0.053 0.000 1.067 11 Q CA -0.615 55.208 55.803 0.033 0.000 0.809 11 Q CB 1.585 30.332 28.738 0.017 0.000 1.418 11 Q HN 0.781 nan 8.270 nan 0.000 0.411 12 T N -0.001 114.574 114.554 0.035 0.000 2.906 12 T HA 0.156 4.506 4.350 -0.000 0.000 0.320 12 T C 1.171 175.893 174.700 0.038 0.000 1.088 12 T CA 0.832 62.958 62.100 0.044 0.000 1.120 12 T CB 0.507 69.382 68.868 0.010 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.550 13 A N 3.367 126.221 122.820 0.057 0.000 2.014 13 A HA 0.470 4.789 4.320 -0.000 0.000 0.218 13 A C 1.462 179.012 177.584 -0.057 0.000 1.163 13 A CA 1.043 53.074 52.037 -0.010 0.000 0.652 13 A CB -1.376 17.616 19.000 -0.012 0.000 0.808 13 A HN 1.991 nan 8.150 nan 0.000 0.449 14 G N -1.304 107.465 108.800 -0.052 0.000 2.814 14 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.677 14 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.677 14 G C -1.222 173.567 174.900 -0.185 0.000 1.429 14 G CA -0.180 44.854 45.100 -0.110 0.000 0.868 14 G HN 0.204 nan 8.290 nan 0.000 0.553 15 P HA -0.055 nan 4.420 nan 0.000 0.226 15 P C 0.621 177.660 177.300 -0.436 0.000 1.153 15 P CA 1.527 64.344 63.100 -0.471 0.000 0.777 15 P CB -0.004 31.236 31.700 -0.767 0.000 0.794 16 Y N -1.261 119.032 120.300 -0.012 0.000 2.571 16 Y HA 0.150 4.700 4.550 -0.001 0.000 0.275 16 Y C 2.235 178.089 175.900 -0.076 0.000 1.179 16 Y CA -1.009 57.093 58.100 0.003 0.000 1.242 16 Y CB -1.145 37.308 38.460 -0.012 0.000 1.126 16 Y HN -0.228 nan 8.280 nan 0.000 0.524 17 V N 0.256 120.092 119.914 -0.129 0.000 2.546 17 V HA -0.365 3.755 4.120 -0.000 0.000 0.254 17 V C 1.825 177.708 176.094 -0.353 0.000 1.076 17 V CA 2.371 64.485 62.300 -0.311 0.000 1.087 17 V CB -0.254 31.306 31.823 -0.438 0.000 0.674 17 V HN 0.541 nan 8.190 nan 0.000 0.470 18 H N 0.502 119.576 119.070 0.006 0.000 2.387 18 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 18 H C 2.247 177.559 175.328 -0.026 0.000 1.099 18 H CA 2.271 58.334 56.048 0.025 0.000 1.315 18 H CB -0.516 29.363 29.762 0.194 0.000 1.380 18 H HN 0.653 nan 8.280 nan 0.000 0.513 19 I N -0.786 119.845 120.570 0.102 0.000 2.361 19 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 19 I C 2.257 178.352 176.117 -0.037 0.000 1.133 19 I CA 1.922 63.240 61.300 0.031 0.000 1.413 19 I CB -0.409 37.607 38.000 0.026 0.000 1.073 19 I HN 0.251 nan 8.210 nan 0.000 0.424 20 G N 1.626 110.374 108.800 -0.086 0.000 2.437 20 G HA2 0.110 4.070 3.960 -0.000 0.000 0.212 20 G HA3 0.110 4.070 3.960 -0.000 0.000 0.212 20 G C 1.530 176.338 174.900 -0.153 0.000 1.174 20 G CA 0.329 45.355 45.100 -0.124 0.000 0.811 20 G HN 0.414 nan 8.290 nan 0.000 0.537 21 L N -0.039 121.034 121.223 -0.249 0.000 2.693 21 L HA 0.532 4.871 4.340 -0.000 0.000 0.235 21 L C 0.784 177.625 176.870 -0.049 0.000 1.127 21 L CA 0.190 54.883 54.840 -0.246 0.000 0.914 21 L CB 0.679 42.281 42.059 -0.761 0.000 1.193 21 L HN 0.250 nan 8.230 nan 0.000 0.502 22 A N -0.210 122.572 122.820 -0.063 0.000 3.330 22 A HA 0.368 4.687 4.320 -0.000 0.000 0.256 22 A C 0.414 177.887 177.584 -0.185 0.000 1.185 22 A CA -0.385 51.556 52.037 -0.159 0.000 0.940 22 A CB -0.030 19.095 19.000 0.209 0.000 1.397 22 A HN 0.047 nan 8.150 nan 0.000 0.678 23 L N 0.688 121.791 121.223 -0.200 0.000 1.997 23 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 23 L C 2.778 179.550 176.870 -0.164 0.000 1.074 23 L CA 2.765 57.522 54.840 -0.139 0.000 0.763 23 L CB -0.772 41.221 42.059 -0.109 0.000 0.890 23 L HN 0.780 nan 8.230 nan 0.000 0.434 24 E N 0.469 120.497 120.200 -0.286 0.000 2.048 24 E HA -0.298 4.051 4.350 -0.000 0.000 0.202 24 E C 2.152 178.652 176.600 -0.168 0.000 1.021 24 E CA 1.772 58.028 56.400 -0.240 0.000 0.825 24 E CB -1.463 28.032 29.700 -0.342 0.000 0.756 24 E HN 0.367 nan 8.360 nan 0.000 0.454 25 A N 1.645 124.334 122.820 -0.219 0.000 1.903 25 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 25 A C 2.528 180.084 177.584 -0.047 0.000 1.191 25 A CA 3.208 55.131 52.037 -0.190 0.000 0.638 25 A CB -1.284 17.610 19.000 -0.177 0.000 0.823 25 A HN 0.540 nan 8.150 nan 0.000 0.451 26 A N -1.932 120.925 122.820 0.062 0.000 2.178 26 A HA 0.329 4.649 4.320 -0.000 0.000 0.218 26 A C 1.956 179.596 177.584 0.094 0.000 1.157 26 A CA 1.496 53.626 52.037 0.155 0.000 0.689 26 A CB -1.152 17.921 19.000 0.122 0.000 0.787 26 A HN 2.188 nan 8.150 nan 0.000 0.465 27 G N -1.029 107.792 108.800 0.035 0.000 2.171 27 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.238 27 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.238 27 G C -0.430 174.469 174.900 -0.001 0.000 1.039 27 G CA 0.157 45.269 45.100 0.019 0.000 0.759 27 G HN 0.504 nan 8.290 nan 0.000 0.501 28 N N 0.559 119.249 118.700 -0.017 0.000 2.319 28 N HA 0.614 5.354 4.740 -0.000 0.000 0.305 28 N C -2.410 173.076 175.510 -0.040 0.000 1.103 28 N CA -1.631 51.404 53.050 -0.025 0.000 0.815 28 N CB 2.079 40.552 38.487 -0.023 0.000 1.288 28 N HN 0.055 nan 8.380 nan 0.000 0.493 29 P HA 0.015 nan 4.420 nan 0.000 0.265 29 P C -0.095 177.180 177.300 -0.043 0.000 1.193 29 P CA 0.075 63.154 63.100 -0.034 0.000 0.765 29 P CB 0.133 31.818 31.700 -0.025 0.000 0.823 30 T N 1.157 115.682 114.554 -0.048 0.000 2.912 30 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 30 T C 0.505 175.187 174.700 -0.030 0.000 0.989 30 T CA -0.894 61.174 62.100 -0.053 0.000 0.995 30 T CB 1.259 70.081 68.868 -0.076 0.000 1.077 30 T HN 0.250 nan 8.240 nan 0.000 0.531 31 R N 0.151 120.637 120.500 -0.022 0.000 2.541 31 R HA 0.311 4.651 4.340 -0.000 0.000 0.263 31 R C 0.990 177.294 176.300 0.006 0.000 1.112 31 R CA -0.789 55.307 56.100 -0.006 0.000 1.170 31 R CB 0.253 30.552 30.300 -0.002 0.000 1.167 31 R HN 0.651 nan 8.270 nan 0.000 0.582 32 D N 0.942 121.350 120.400 0.014 0.000 2.092 32 D HA -0.143 4.496 4.640 -0.000 0.000 0.193 32 D C -0.028 176.296 176.300 0.040 0.000 0.994 32 D CA 1.722 55.736 54.000 0.023 0.000 0.828 32 D CB 0.259 41.072 40.800 0.022 0.000 0.963 32 D HN 0.367 nan 8.370 nan 0.000 0.450 33 Q N 0.543 120.374 119.800 0.050 0.000 2.333 33 Q HA 0.325 4.665 4.340 -0.000 0.000 0.268 33 Q C -0.629 175.427 176.000 0.093 0.000 1.007 33 Q CA -0.488 55.366 55.803 0.085 0.000 0.810 33 Q CB 2.262 31.059 28.738 0.098 0.000 1.264 33 Q HN -0.007 nan 8.270 nan 0.000 0.452 34 E N 2.300 122.575 120.200 0.126 0.000 2.343 34 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 34 E C -0.719 176.031 176.600 0.250 0.000 0.895 34 E CA -0.786 55.697 56.400 0.140 0.000 0.767 34 E CB 2.313 32.060 29.700 0.078 0.000 1.248 34 E HN 0.544 nan 8.360 nan 0.000 0.440 35 I N 2.060 122.787 120.570 0.262 0.000 2.291 35 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 35 I C 0.280 176.698 176.117 0.502 0.000 1.050 35 I CA -0.348 61.151 61.300 0.330 0.000 1.245 35 I CB 0.664 38.773 38.000 0.182 0.000 1.405 35 I HN 0.245 nan 8.210 nan 0.000 0.478 36 W N 5.870 127.268 121.300 0.165 0.000 3.630 36 W HA 0.208 4.868 4.660 -0.001 0.000 0.433 36 W C 0.432 177.005 176.519 0.090 0.000 1.279 36 W CA -0.500 56.917 57.345 0.119 0.000 0.929 36 W CB 1.285 30.814 29.460 0.116 0.000 2.266 36 W HN 0.503 nan 8.180 nan 0.000 0.658 37 N N 1.688 120.098 118.700 -0.483 0.000 2.295 37 N HA 0.053 4.793 4.740 -0.000 0.000 0.221 37 N C -0.432 175.072 175.510 -0.010 0.000 1.129 37 N CA -0.007 52.812 53.050 -0.385 0.000 0.836 37 N CB -0.065 38.038 38.487 -0.640 0.000 1.040 37 N HN 0.201 nan 8.380 nan 0.000 0.494 38 R N 0.524 121.063 120.500 0.065 0.000 2.396 38 R HA 0.307 4.647 4.340 -0.000 0.000 0.292 38 R C 0.209 176.544 176.300 0.059 0.000 1.240 38 R CA -0.430 55.737 56.100 0.112 0.000 1.270 38 R CB 0.153 30.503 30.300 0.084 0.000 1.108 38 R HN -0.029 nan 8.270 nan 0.000 0.573 39 L N 1.479 122.715 121.223 0.021 0.000 2.141 39 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 39 L C 0.817 177.622 176.870 -0.109 0.000 1.094 39 L CA 1.355 56.120 54.840 -0.126 0.000 0.763 39 L CB -0.183 41.758 42.059 -0.197 0.000 0.908 39 L HN 0.501 nan 8.230 nan 0.000 0.437 40 A N -0.895 121.980 122.820 0.091 0.000 2.355 40 A HA 0.556 4.875 4.320 -0.000 0.000 0.317 40 A C -0.218 177.470 177.584 0.174 0.000 1.094 40 A CA -0.714 51.430 52.037 0.178 0.000 0.764 40 A CB 0.844 19.940 19.000 0.161 0.000 1.230 40 A HN 0.024 nan 8.150 nan 0.000 0.448 41 K N 2.744 123.247 120.400 0.172 0.000 2.118 41 K HA 0.309 4.629 4.320 -0.000 0.000 0.264 41 K C -1.633 175.114 176.600 0.245 0.000 1.000 41 K CA -1.803 54.574 56.287 0.151 0.000 0.929 41 K CB 0.976 33.536 32.500 0.099 0.000 1.021 41 K HN 0.380 nan 8.250 nan 0.000 0.463 42 P HA -0.244 nan 4.420 nan 0.000 0.217 42 P C 0.364 177.665 177.300 0.003 0.000 1.151 42 P CA 1.570 64.688 63.100 0.029 0.000 0.849 42 P CB -0.062 31.621 31.700 -0.027 0.000 0.787 43 D N -0.955 119.484 120.400 0.064 0.000 2.344 43 D HA 0.122 4.762 4.640 -0.000 0.000 0.242 43 D C 0.168 176.540 176.300 0.119 0.000 1.159 43 D CA -0.224 53.809 54.000 0.056 0.000 0.859 43 D CB -0.136 40.685 40.800 0.035 0.000 0.925 43 D HN 0.052 nan 8.370 nan 0.000 0.510 44 A N 2.094 125.065 122.820 0.252 0.000 2.309 44 A HA 0.471 4.790 4.320 -0.000 0.000 0.298 44 A C -2.294 175.418 177.584 0.213 0.000 1.165 44 A CA -1.423 50.734 52.037 0.200 0.000 0.821 44 A CB 0.625 19.726 19.000 0.168 0.000 1.102 44 A HN 0.069 nan 8.150 nan 0.000 0.500 45 P HA 0.442 nan 4.420 nan 0.000 0.271 45 P C 0.423 177.665 177.300 -0.097 0.000 1.216 45 P CA 1.083 64.177 63.100 -0.010 0.000 0.776 45 P CB 0.891 32.554 31.700 -0.061 0.000 0.881 46 G N 1.431 110.195 108.800 -0.059 0.000 2.408 46 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.682 46 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.682 46 G C -1.358 173.531 174.900 -0.018 0.000 1.303 46 G CA -0.806 44.220 45.100 -0.123 0.000 0.966 46 G HN 0.660 nan 8.290 nan 0.000 0.560 47 E N 0.419 120.577 120.200 -0.069 0.000 2.105 47 E HA 0.285 4.635 4.350 -0.000 0.000 0.285 47 E C 0.117 176.728 176.600 0.017 0.000 1.055 47 E CA -0.550 55.855 56.400 0.009 0.000 0.843 47 E CB 0.010 29.692 29.700 -0.029 0.000 1.067 47 E HN 0.487 nan 8.360 nan 0.000 0.398 48 H N 5.754 124.820 119.070 -0.007 0.000 2.975 48 H HA 0.134 4.690 4.556 -0.000 0.000 0.303 48 H C 0.388 175.751 175.328 0.058 0.000 1.023 48 H CA 0.260 56.328 56.048 0.035 0.000 1.473 48 H CB 0.265 30.055 29.762 0.047 0.000 1.498 48 H HN 0.487 nan 8.280 nan 0.000 0.549 49 I N 0.871 121.531 120.570 0.149 0.000 3.042 49 I HA 0.388 4.557 4.170 -0.000 0.000 0.310 49 I C -1.294 174.914 176.117 0.152 0.000 1.117 49 I CA -1.437 59.967 61.300 0.173 0.000 1.003 49 I CB 2.340 40.501 38.000 0.269 0.000 1.228 49 I HN 0.222 nan 8.210 nan 0.000 0.443 50 L N 4.724 126.020 121.223 0.122 0.000 2.313 50 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 50 L C -1.344 175.572 176.870 0.077 0.000 1.013 50 L CA -0.339 54.512 54.840 0.019 0.000 0.816 50 L CB 1.293 43.340 42.059 -0.019 0.000 1.236 50 L HN 0.615 nan 8.230 nan 0.000 0.419 51 L N 6.547 127.797 121.223 0.045 0.000 2.325 51 L HA 0.680 5.019 4.340 -0.000 0.000 0.278 51 L C -0.693 176.107 176.870 -0.116 0.000 1.023 51 L CA -0.822 54.086 54.840 0.113 0.000 0.811 51 L CB 1.757 43.983 42.059 0.278 0.000 1.249 51 L HN 0.591 nan 8.230 nan 0.000 0.431 52 L N 0.592 121.607 121.223 -0.348 0.000 2.540 52 L HA 1.045 5.385 4.340 -0.000 0.000 0.256 52 L C -0.799 175.446 176.870 -1.041 0.000 1.001 52 L CA -0.215 54.155 54.840 -0.783 0.000 0.843 52 L CB 1.516 43.323 42.059 -0.419 0.000 1.436 52 L HN 0.672 nan 8.230 nan 0.000 0.410 53 G N 1.064 108.978 108.800 -1.478 0.000 2.441 53 G HA2 0.518 4.478 3.960 -0.000 0.000 0.294 53 G HA3 0.518 4.478 3.960 -0.000 0.000 0.294 53 G C -2.147 172.340 174.900 -0.688 0.000 1.393 53 G CA -0.555 44.009 45.100 -0.894 0.000 0.796 53 G HN 0.772 nan 8.290 nan 0.000 0.494 54 Q N -1.135 118.540 119.800 -0.207 0.000 2.423 54 Q HA 0.653 4.993 4.340 -0.000 0.000 0.278 54 Q C -1.153 174.802 176.000 -0.075 0.000 1.097 54 Q CA -0.991 54.721 55.803 -0.152 0.000 0.809 54 Q CB 3.322 31.885 28.738 -0.292 0.000 1.391 54 Q HN 0.438 nan 8.270 nan 0.000 0.428 55 V N 1.597 121.425 119.914 -0.143 0.000 2.495 55 V HA 0.476 4.595 4.120 -0.000 0.000 0.298 55 V C -1.305 174.626 176.094 -0.271 0.000 1.031 55 V CA -0.774 61.493 62.300 -0.056 0.000 0.871 55 V CB 0.721 32.603 31.823 0.098 0.000 0.988 55 V HN 0.618 nan 8.190 nan 0.000 0.432 56 Y N 2.202 122.549 120.300 0.079 0.000 2.409 56 Y HA 0.532 5.082 4.550 -0.001 0.000 0.343 56 Y C 0.359 176.291 175.900 0.053 0.000 0.973 56 Y CA -1.180 56.953 58.100 0.055 0.000 1.064 56 Y CB 1.505 39.973 38.460 0.013 0.000 1.207 56 Y HN 0.854 nan 8.280 nan 0.000 0.452 57 D N 0.215 120.739 120.400 0.207 0.000 2.447 57 D HA 0.170 4.810 4.640 -0.000 0.000 0.265 57 D C 1.485 177.844 176.300 0.098 0.000 1.250 57 D CA -0.338 53.742 54.000 0.133 0.000 1.046 57 D CB 0.353 41.226 40.800 0.121 0.000 1.095 57 D HN 0.655 nan 8.370 nan 0.000 0.555 58 G N -1.090 107.748 108.800 0.063 0.000 2.535 58 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 58 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 58 G C 0.947 175.839 174.900 -0.014 0.000 1.122 58 G CA 0.187 45.304 45.100 0.028 0.000 0.769 58 G HN 0.461 nan 8.290 nan 0.000 0.549 59 N N 0.190 118.869 118.700 -0.035 0.000 2.280 59 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 59 N C 1.630 176.909 175.510 -0.384 0.000 1.109 59 N CA 0.818 53.774 53.050 -0.156 0.000 0.855 59 N CB 0.595 39.052 38.487 -0.049 0.000 0.974 59 N HN 0.363 nan 8.380 nan 0.000 0.482 60 G N 0.655 109.323 108.800 -0.221 0.000 2.141 60 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 60 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 60 G C -0.398 174.478 174.900 -0.041 0.000 0.982 60 G CA -0.073 44.921 45.100 -0.177 0.000 0.662 60 G HN 0.524 nan 8.290 nan 0.000 0.527 61 H N -0.623 118.572 119.070 0.209 0.000 2.467 61 H HA 0.577 5.133 4.556 -0.001 0.000 0.331 61 H C 0.960 176.391 175.328 0.172 0.000 1.120 61 H CA -0.979 55.179 56.048 0.185 0.000 1.270 61 H CB 1.174 30.997 29.762 0.101 0.000 1.466 61 H HN 0.151 nan 8.280 nan 0.000 0.504 62 L N 3.006 124.358 121.223 0.215 0.000 2.499 62 L HA -0.013 4.327 4.340 -0.000 0.000 0.273 62 L C -0.321 176.579 176.870 0.050 0.000 1.195 62 L CA -0.126 54.708 54.840 -0.011 0.000 0.882 62 L CB 0.404 42.453 42.059 -0.017 0.000 1.133 62 L HN 0.427 nan 8.230 nan 0.000 0.483 63 V N 5.821 125.744 119.914 0.015 0.000 2.304 63 V HA 0.181 4.301 4.120 -0.000 0.000 0.262 63 V C 1.087 177.252 176.094 0.117 0.000 1.061 63 V CA -0.302 62.045 62.300 0.079 0.000 0.872 63 V CB 0.688 32.559 31.823 0.080 0.000 1.077 63 V HN 0.726 nan 8.190 nan 0.000 0.480 64 R N 1.965 122.556 120.500 0.152 0.000 2.313 64 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 64 R C 0.422 176.965 176.300 0.406 0.000 0.958 64 R CA 0.602 56.849 56.100 0.244 0.000 1.047 64 R CB 0.145 30.587 30.300 0.238 0.000 0.955 64 R HN 0.834 nan 8.270 nan 0.000 0.481 65 D N -0.420 120.183 120.400 0.339 0.000 2.538 65 D HA -0.008 4.632 4.640 -0.000 0.000 0.231 65 D C -0.112 176.419 176.300 0.384 0.000 1.229 65 D CA -0.412 53.870 54.000 0.469 0.000 0.828 65 D CB 0.079 41.038 40.800 0.265 0.000 1.035 65 D HN -0.054 nan 8.370 nan 0.000 0.495 66 S N -0.184 115.710 115.700 0.323 0.000 2.603 66 S HA 0.518 4.988 4.470 -0.000 0.000 0.268 66 S C -0.338 174.476 174.600 0.356 0.000 1.317 66 S CA -0.868 57.492 58.200 0.266 0.000 1.012 66 S CB 0.882 64.189 63.200 0.177 0.000 0.926 66 S HN 0.248 nan 8.310 nan 0.000 0.539 67 F N 1.501 121.533 119.950 0.136 0.000 2.518 67 F HA 0.697 5.224 4.527 -0.001 0.000 0.323 67 F C -1.898 173.983 175.800 0.134 0.000 1.129 67 F CA -1.240 56.829 58.000 0.115 0.000 0.920 67 F CB 1.014 40.033 39.000 0.031 0.000 1.160 67 F HN 0.490 nan 8.300 nan 0.000 0.440 68 L N 5.038 125.852 121.223 -0.680 0.000 2.346 68 L HA 0.576 4.915 4.340 -0.000 0.000 0.274 68 L C -0.865 175.470 176.870 -0.893 0.000 1.007 68 L CA -0.593 53.861 54.840 -0.642 0.000 0.818 68 L CB 2.122 43.783 42.059 -0.663 0.000 1.284 68 L HN 0.556 nan 8.230 nan 0.000 0.424 69 E N 1.524 121.425 120.200 -0.497 0.000 2.234 69 E HA 0.686 5.035 4.350 -0.000 0.000 0.266 69 E C -1.291 175.163 176.600 -0.243 0.000 0.877 69 E CA -0.809 55.346 56.400 -0.408 0.000 0.758 69 E CB 2.994 32.653 29.700 -0.069 0.000 1.170 69 E HN 0.421 nan 8.360 nan 0.000 0.415 70 V N -0.275 119.421 119.914 -0.363 0.000 2.864 70 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 70 V C -1.094 175.084 176.094 0.140 0.000 1.073 70 V CA -0.814 61.419 62.300 -0.112 0.000 0.956 70 V CB 2.261 33.977 31.823 -0.179 0.000 1.023 70 V HN 0.831 nan 8.190 nan 0.000 0.435 71 W N 5.355 126.691 121.300 0.059 0.000 3.036 71 W HA 0.648 5.308 4.660 0.000 0.000 0.337 71 W C -1.477 175.184 176.519 0.236 0.000 1.055 71 W CA -0.424 57.045 57.345 0.206 0.000 1.248 71 W CB 2.054 31.663 29.460 0.250 0.000 1.335 71 W HN 1.046 nan 8.180 nan 0.000 0.446 72 Q N 3.907 123.702 119.800 -0.009 0.000 2.462 72 Q HA 0.777 5.117 4.340 -0.000 0.000 0.285 72 Q C -1.375 174.356 176.000 -0.449 0.000 1.035 72 Q CA -0.913 54.800 55.803 -0.151 0.000 0.799 72 Q CB 2.092 30.797 28.738 -0.055 0.000 1.452 72 Q HN 0.377 nan 8.270 nan 0.000 0.404 73 A N 1.460 123.762 122.820 -0.865 0.000 2.332 73 A HA 0.413 4.733 4.320 -0.000 0.000 0.258 73 A C -0.251 177.010 177.584 -0.538 0.000 1.087 73 A CA 0.061 51.479 52.037 -1.033 0.000 0.802 73 A CB 0.002 18.387 19.000 -1.025 0.000 1.042 73 A HN 0.887 nan 8.150 nan 0.000 0.489 74 D N 0.341 120.409 120.400 -0.553 0.000 2.380 74 D HA 0.340 4.980 4.640 -0.000 0.000 0.254 74 D C 1.108 177.036 176.300 -0.620 0.000 1.288 74 D CA 0.208 53.667 54.000 -0.901 0.000 1.008 74 D CB 0.176 40.531 40.800 -0.742 0.000 1.099 74 D HN 0.459 nan 8.370 nan 0.000 0.537 75 A N -0.482 121.987 122.820 -0.584 0.000 2.125 75 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 75 A C 1.554 178.966 177.584 -0.287 0.000 1.156 75 A CA 0.980 52.785 52.037 -0.386 0.000 0.671 75 A CB -0.692 18.107 19.000 -0.336 0.000 0.794 75 A HN 0.506 nan 8.150 nan 0.000 0.459 76 N N -0.796 117.741 118.700 -0.272 0.000 2.336 76 N HA 0.157 4.896 4.740 -0.000 0.000 0.189 76 N C 0.973 176.362 175.510 -0.203 0.000 1.113 76 N CA 0.969 53.900 53.050 -0.198 0.000 0.858 76 N CB 0.355 38.747 38.487 -0.158 0.000 0.970 76 N HN 0.593 nan 8.380 nan 0.000 0.471 77 G N 1.108 109.742 108.800 -0.277 0.000 2.204 77 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 77 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 77 G C -0.301 174.413 174.900 -0.310 0.000 1.062 77 G CA -0.102 44.819 45.100 -0.299 0.000 0.798 77 G HN 0.397 nan 8.290 nan 0.000 0.496 78 E N -0.543 119.452 120.200 -0.342 0.000 2.187 78 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 78 E C -0.682 175.723 176.600 -0.326 0.000 0.896 78 E CA -1.093 55.158 56.400 -0.247 0.000 0.766 78 E CB 0.921 30.539 29.700 -0.136 0.000 1.142 78 E HN 0.197 nan 8.360 nan 0.000 0.408 79 Y N 2.904 123.132 120.300 -0.120 0.000 2.504 79 Y HA 0.099 4.649 4.550 -0.000 0.000 0.351 79 Y C 0.052 175.928 175.900 -0.039 0.000 0.988 79 Y CA -0.393 57.591 58.100 -0.192 0.000 1.239 79 Y CB 0.856 39.213 38.460 -0.171 0.000 1.128 79 Y HN 0.284 nan 8.280 nan 0.000 0.525 80 Q N 3.884 123.758 119.800 0.123 0.000 2.490 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.226 80 Q C 0.396 176.571 176.000 0.291 0.000 1.132 80 Q CA -0.186 55.728 55.803 0.184 0.000 0.928 80 Q CB 0.627 29.483 28.738 0.197 0.000 1.299 80 Q HN 0.784 nan 8.270 nan 0.000 0.528 81 D N 0.410 121.028 120.400 0.364 0.000 2.289 81 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 81 D C 0.379 176.850 176.300 0.286 0.000 0.966 81 D CA 0.171 54.439 54.000 0.448 0.000 0.868 81 D CB 0.147 41.197 40.800 0.417 0.000 0.943 81 D HN 0.277 nan 8.370 nan 0.000 0.514 82 A N 0.656 123.598 122.820 0.203 0.000 2.785 82 A HA 0.142 4.461 4.320 -0.000 0.000 0.294 82 A C -0.667 177.006 177.584 0.148 0.000 1.597 82 A CA -0.486 51.641 52.037 0.149 0.000 1.283 82 A CB -1.522 17.538 19.000 0.100 0.000 1.088 82 A HN 0.299 nan 8.150 nan 0.000 0.568 83 Y N 3.195 123.548 120.300 0.088 0.000 2.569 83 Y HA 0.244 4.794 4.550 -0.000 0.000 0.332 83 Y C 0.255 176.194 175.900 0.065 0.000 1.120 83 Y CA 0.949 59.101 58.100 0.086 0.000 1.416 83 Y CB 0.222 38.730 38.460 0.079 0.000 1.210 83 Y HN 0.697 nan 8.280 nan 0.000 0.528 84 N N 5.417 123.892 118.700 -0.375 0.000 2.452 84 N HA 0.128 4.868 4.740 -0.000 0.000 0.277 84 N C -0.387 174.936 175.510 -0.310 0.000 1.078 84 N CA -0.523 52.415 53.050 -0.187 0.000 0.947 84 N CB 1.197 39.650 38.487 -0.058 0.000 1.655 84 N HN 0.784 nan 8.380 nan 0.000 0.490 85 L N 1.730 122.864 121.223 -0.148 0.000 2.465 85 L HA 0.080 4.420 4.340 -0.000 0.000 0.224 85 L C 1.628 178.467 176.870 -0.051 0.000 1.145 85 L CA 0.793 55.581 54.840 -0.086 0.000 0.834 85 L CB 0.045 42.125 42.059 0.035 0.000 0.944 85 L HN 0.591 nan 8.230 nan 0.000 0.451 86 E N -0.178 119.995 120.200 -0.044 0.000 2.216 86 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 86 E C 0.350 176.937 176.600 -0.022 0.000 0.988 86 E CA -0.098 56.291 56.400 -0.017 0.000 0.834 86 E CB 0.211 29.909 29.700 -0.004 0.000 0.772 86 E HN 0.439 nan 8.360 nan 0.000 0.479 87 N N 0.284 118.953 118.700 -0.052 0.000 2.374 87 N HA -0.063 4.677 4.740 -0.000 0.000 0.241 87 N C 0.445 175.951 175.510 -0.007 0.000 1.262 87 N CA 0.413 53.442 53.050 -0.035 0.000 0.880 87 N CB 0.789 39.225 38.487 -0.085 0.000 1.105 87 N HN 0.061 nan 8.380 nan 0.000 0.438 88 A N 1.057 123.902 122.820 0.043 0.000 1.970 88 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 88 A C 0.331 178.006 177.584 0.152 0.000 1.170 88 A CA 0.914 53.003 52.037 0.086 0.000 0.645 88 A CB -0.133 18.923 19.000 0.093 0.000 0.816 88 A HN 0.587 nan 8.150 nan 0.000 0.447 89 F N -0.064 119.862 119.950 -0.039 0.000 2.574 89 F HA 0.508 5.035 4.527 -0.000 0.000 0.313 89 F C -1.615 174.151 175.800 -0.056 0.000 1.130 89 F CA -1.250 56.719 58.000 -0.052 0.000 0.936 89 F CB 1.399 40.354 39.000 -0.075 0.000 1.219 89 F HN -0.038 nan 8.300 nan 0.000 0.445 90 N N 3.504 121.638 118.700 -0.944 0.000 2.284 90 N HA 0.209 4.949 4.740 -0.000 0.000 0.300 90 N C -0.171 174.651 175.510 -1.146 0.000 1.047 90 N CA -0.429 52.199 53.050 -0.704 0.000 0.821 90 N CB 2.186 40.413 38.487 -0.433 0.000 1.337 90 N HN 0.601 nan 8.380 nan 0.000 0.482 91 S N 0.670 116.076 115.700 -0.490 0.000 2.489 91 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 91 S C 0.212 174.935 174.600 0.205 0.000 0.995 91 S CA 0.509 58.582 58.200 -0.211 0.000 0.934 91 S CB -0.064 62.981 63.200 -0.258 0.000 0.771 91 S HN 0.529 nan 8.310 nan 0.000 0.522 92 F N 0.718 120.831 119.950 0.272 0.000 2.480 92 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 92 F C 0.249 176.188 175.800 0.232 0.000 1.091 92 F CA -0.348 57.888 58.000 0.393 0.000 0.972 92 F CB 1.363 40.635 39.000 0.453 0.000 1.150 92 F HN 0.014 nan 8.300 nan 0.000 0.467 93 G N 4.312 112.696 108.800 -0.694 0.000 2.645 93 G HA2 0.684 4.644 3.960 -0.000 0.000 0.292 93 G HA3 0.684 4.644 3.960 -0.000 0.000 0.292 93 G C -1.968 172.398 174.900 -0.891 0.000 1.415 93 G CA -1.141 43.621 45.100 -0.564 0.000 0.785 93 G HN 0.684 nan 8.290 nan 0.000 0.483 94 R N -0.773 119.403 120.500 -0.541 0.000 2.668 94 R HA 0.774 5.113 4.340 -0.000 0.000 0.272 94 R C -1.359 174.446 176.300 -0.825 0.000 1.019 94 R CA -0.753 55.023 56.100 -0.540 0.000 0.894 94 R CB 2.347 32.618 30.300 -0.049 0.000 1.228 94 R HN 0.654 nan 8.270 nan 0.000 0.460 95 T N -0.225 113.844 114.554 -0.809 0.000 2.762 95 T HA 0.834 5.184 4.350 -0.000 0.000 0.301 95 T C -1.827 172.712 174.700 -0.267 0.000 1.299 95 T CA -0.336 61.266 62.100 -0.830 0.000 1.005 95 T CB 1.999 70.568 68.868 -0.498 0.000 1.377 95 T HN 0.755 nan 8.240 nan 0.000 0.504 96 A N 1.035 123.901 122.820 0.076 0.000 2.612 96 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 96 A C -0.281 177.490 177.584 0.313 0.000 1.075 96 A CA -0.461 51.781 52.037 0.343 0.000 0.680 96 A CB 1.083 20.504 19.000 0.702 0.000 1.279 96 A HN 1.119 nan 8.150 nan 0.000 0.411 97 T N -0.028 114.710 114.554 0.305 0.000 2.856 97 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 97 T C 0.577 175.305 174.700 0.046 0.000 0.980 97 T CA 0.294 62.534 62.100 0.234 0.000 1.091 97 T CB 0.588 69.613 68.868 0.262 0.000 0.936 97 T HN 1.590 nan 8.240 nan 0.000 0.503 98 T N 1.068 115.620 114.554 -0.005 0.000 2.946 98 T HA 0.108 4.458 4.350 -0.000 0.000 0.311 98 T C 0.599 175.287 174.700 -0.020 0.000 1.063 98 T CA -0.535 61.487 62.100 -0.129 0.000 1.139 98 T CB -0.096 68.754 68.868 -0.030 0.000 0.994 98 T HN 0.425 nan 8.240 nan 0.000 0.547 99 F N 1.343 121.314 119.950 0.034 0.000 2.502 99 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 99 F C 1.997 177.815 175.800 0.029 0.000 1.111 99 F CA 0.100 58.115 58.000 0.026 0.000 1.445 99 F CB -0.693 38.309 39.000 0.004 0.000 1.081 99 F HN 0.713 nan 8.300 nan 0.000 0.558 100 D N 0.368 120.866 120.400 0.162 0.000 2.267 100 D HA 0.023 4.663 4.640 -0.000 0.000 0.258 100 D C 2.234 178.579 176.300 0.075 0.000 1.207 100 D CA 0.825 54.886 54.000 0.102 0.000 0.954 100 D CB -1.014 39.829 40.800 0.070 0.000 0.975 100 D HN 0.078 nan 8.370 nan 0.000 0.371 101 A N 0.165 123.015 122.820 0.049 0.000 1.940 101 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 101 A C 2.008 179.607 177.584 0.025 0.000 1.176 101 A CA 2.791 54.846 52.037 0.030 0.000 0.631 101 A CB -1.282 17.726 19.000 0.014 0.000 0.814 101 A HN 1.036 nan 8.150 nan 0.000 0.446 102 G N -1.034 107.790 108.800 0.041 0.000 2.182 102 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.248 102 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.248 102 G C -0.147 174.760 174.900 0.012 0.000 1.042 102 G CA 0.558 45.684 45.100 0.044 0.000 0.775 102 G HN 0.897 nan 8.290 nan 0.000 0.501 103 E N 0.142 120.345 120.200 0.005 0.000 2.222 103 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 103 E C 0.616 177.225 176.600 0.014 0.000 0.884 103 E CA -1.447 54.911 56.400 -0.069 0.000 0.764 103 E CB 1.198 30.823 29.700 -0.126 0.000 1.169 103 E HN 0.424 nan 8.360 nan 0.000 0.413 104 W N 2.719 124.017 121.300 -0.004 0.000 2.497 104 W HA 0.684 5.344 4.660 -0.000 0.000 0.359 104 W C -0.953 175.544 176.519 -0.037 0.000 1.131 104 W CA -0.861 56.473 57.345 -0.019 0.000 1.280 104 W CB 0.767 30.209 29.460 -0.029 0.000 1.319 104 W HN 0.550 nan 8.180 nan 0.000 0.626 105 T N -0.164 114.561 114.554 0.285 0.000 2.916 105 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 105 T C -1.802 172.974 174.700 0.126 0.000 1.119 105 T CA -0.774 61.389 62.100 0.106 0.000 1.008 105 T CB 2.209 71.048 68.868 -0.047 0.000 1.129 105 T HN 0.502 nan 8.240 nan 0.000 0.480 106 L N 1.868 123.098 121.223 0.012 0.000 2.455 106 L HA 0.534 4.873 4.340 -0.000 0.000 0.264 106 L C -1.255 175.486 176.870 -0.215 0.000 0.968 106 L CA -0.468 54.357 54.840 -0.024 0.000 0.827 106 L CB 2.055 44.195 42.059 0.136 0.000 1.317 106 L HN 0.862 nan 8.230 nan 0.000 0.407 107 H N 3.241 122.347 119.070 0.060 0.000 2.595 107 H HA 0.549 5.105 4.556 -0.000 0.000 0.313 107 H C -0.638 174.737 175.328 0.077 0.000 1.023 107 H CA -0.281 55.818 56.048 0.084 0.000 1.218 107 H CB 1.844 31.658 29.762 0.085 0.000 1.403 107 H HN 0.608 nan 8.280 nan 0.000 0.477 108 T N 1.649 116.295 114.554 0.153 0.000 2.618 108 T HA 0.450 4.799 4.350 -0.000 0.000 0.293 108 T C -0.979 173.726 174.700 0.007 0.000 1.093 108 T CA -0.509 61.665 62.100 0.124 0.000 1.061 108 T CB 1.328 70.279 68.868 0.138 0.000 1.498 108 T HN 0.366 nan 8.240 nan 0.000 0.494 109 V N 0.459 120.348 119.914 -0.041 0.000 2.715 109 V HA 0.744 4.863 4.120 -0.000 0.000 0.310 109 V C -0.287 175.697 176.094 -0.185 0.000 1.054 109 V CA -1.053 61.114 62.300 -0.221 0.000 0.928 109 V CB 1.478 33.044 31.823 -0.430 0.000 1.007 109 V HN 0.922 nan 8.190 nan 0.000 0.437 110 K N 5.022 125.279 120.400 -0.240 0.000 2.416 110 K HA 0.337 4.657 4.320 -0.000 0.000 0.283 110 K C -2.244 174.149 176.600 -0.344 0.000 1.037 110 K CA -1.326 54.742 56.287 -0.364 0.000 0.995 110 K CB 0.634 32.849 32.500 -0.476 0.000 0.938 110 K HN 0.719 nan 8.250 nan 0.000 0.475 111 P HA 0.072 nan 4.420 nan 0.000 0.271 111 P C -0.287 176.830 177.300 -0.305 0.000 1.218 111 P CA -0.362 62.542 63.100 -0.326 0.000 0.780 111 P CB 1.093 32.615 31.700 -0.298 0.000 0.901 112 G N 1.262 109.876 108.800 -0.311 0.000 2.477 112 G HA2 0.391 4.351 3.960 -0.000 0.000 0.304 112 G HA3 0.391 4.351 3.960 -0.000 0.000 0.304 112 G C -0.350 174.425 174.900 -0.209 0.000 1.175 112 G CA -0.639 44.319 45.100 -0.237 0.000 0.907 112 G HN 0.356 nan 8.290 nan 0.000 0.509 113 V N -0.005 119.831 119.914 -0.130 0.000 2.763 113 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 113 V C 0.718 176.768 176.094 -0.073 0.000 1.059 113 V CA 0.072 62.331 62.300 -0.068 0.000 1.138 113 V CB 0.979 32.786 31.823 -0.028 0.000 0.940 113 V HN 0.799 nan 8.190 nan 0.000 0.489 114 V N 3.509 123.414 119.914 -0.014 0.000 2.789 114 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 114 V C -0.529 175.604 176.094 0.065 0.000 1.073 114 V CA -0.999 61.312 62.300 0.019 0.000 0.921 114 V CB 2.379 34.225 31.823 0.037 0.000 1.009 114 V HN 0.779 nan 8.190 nan 0.000 0.426 115 N N 3.795 122.525 118.700 0.050 0.000 2.509 115 N HA 0.370 5.110 4.740 -0.000 0.000 0.287 115 N C -0.181 175.358 175.510 0.048 0.000 1.121 115 N CA -0.269 52.807 53.050 0.043 0.000 0.977 115 N CB 1.166 39.668 38.487 0.026 0.000 1.167 115 N HN 1.038 nan 8.380 nan 0.000 0.476 116 N N -0.100 118.617 118.700 0.030 0.000 2.322 116 N HA 0.142 4.882 4.740 -0.000 0.000 0.270 116 N C 0.798 176.313 175.510 0.009 0.000 1.286 116 N CA -0.288 52.768 53.050 0.010 0.000 0.948 116 N CB -0.091 38.389 38.487 -0.011 0.000 1.164 116 N HN 0.429 nan 8.380 nan 0.000 0.551 117 A N -0.863 121.956 122.820 -0.003 0.000 2.024 117 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 117 A C 1.898 179.483 177.584 0.003 0.000 1.164 117 A CA 1.927 53.964 52.037 0.000 0.000 0.643 117 A CB -1.274 17.723 19.000 -0.006 0.000 0.806 117 A HN 0.886 nan 8.150 nan 0.000 0.451 118 A N -2.023 120.797 122.820 0.000 0.000 2.307 118 A HA 0.440 4.760 4.320 -0.000 0.000 0.218 118 A C 1.705 179.291 177.584 0.004 0.000 1.228 118 A CA 1.060 53.098 52.037 0.002 0.000 0.857 118 A CB -0.861 18.139 19.000 -0.001 0.000 0.897 118 A HN 1.830 nan 8.150 nan 0.000 0.495 119 G N -1.510 107.294 108.800 0.007 0.000 2.176 119 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 119 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 119 G C 0.161 175.066 174.900 0.009 0.000 0.979 119 G CA 0.154 45.260 45.100 0.009 0.000 0.641 119 G HN 0.862 nan 8.290 nan 0.000 0.530 120 V N 2.793 122.712 119.914 0.009 0.000 2.432 120 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 120 V C -1.331 174.774 176.094 0.018 0.000 1.043 120 V CA -1.608 60.698 62.300 0.010 0.000 0.925 120 V CB 1.361 33.187 31.823 0.005 0.000 0.985 120 V HN 0.212 nan 8.190 nan 0.000 0.466 121 P HA 0.204 nan 4.420 nan 0.000 0.271 121 P C -0.614 176.719 177.300 0.055 0.000 1.216 121 P CA -0.061 63.060 63.100 0.036 0.000 0.771 121 P CB 0.708 32.423 31.700 0.026 0.000 0.864 122 M N 1.824 121.479 119.600 0.093 0.000 2.423 122 M HA 0.482 4.961 4.480 -0.000 0.000 0.335 122 M C 0.648 177.078 176.300 0.218 0.000 1.177 122 M CA -0.823 54.568 55.300 0.151 0.000 1.038 122 M CB 1.819 34.529 32.600 0.183 0.000 1.641 122 M HN 0.334 nan 8.290 nan 0.000 0.455 123 A N 3.200 126.203 122.820 0.304 0.000 2.386 123 A HA 0.471 4.791 4.320 -0.000 0.000 0.248 123 A C -2.425 175.404 177.584 0.408 0.000 1.082 123 A CA -1.217 51.020 52.037 0.334 0.000 0.789 123 A CB -0.736 18.474 19.000 0.349 0.000 1.025 123 A HN 0.433 nan 8.150 nan 0.000 0.490 124 P HA 0.098 nan 4.420 nan 0.000 0.263 124 P C -0.554 176.847 177.300 0.168 0.000 1.175 124 P CA 1.064 64.238 63.100 0.124 0.000 0.761 124 P CB 0.187 31.922 31.700 0.059 0.000 0.794 125 H N 1.161 120.165 119.070 -0.110 0.000 3.042 125 H HA 0.523 5.078 4.556 -0.000 0.000 0.346 125 H C -1.446 173.734 175.328 -0.246 0.000 1.294 125 H CA -1.028 54.755 56.048 -0.441 0.000 1.141 125 H CB 0.673 29.875 29.762 -0.935 0.000 1.872 125 H HN 0.162 nan 8.280 nan 0.000 0.541 126 I N 2.278 122.706 120.570 -0.235 0.000 2.389 126 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 126 I C -0.323 175.787 176.117 -0.012 0.000 0.999 126 I CA -0.759 60.466 61.300 -0.125 0.000 1.129 126 I CB 1.454 39.373 38.000 -0.135 0.000 1.288 126 I HN 0.369 nan 8.210 nan 0.000 0.444 127 N N 7.961 126.748 118.700 0.145 0.000 2.470 127 N HA 0.443 5.183 4.740 -0.000 0.000 0.268 127 N C -0.690 174.938 175.510 0.197 0.000 1.136 127 N CA 0.100 53.289 53.050 0.232 0.000 0.961 127 N CB 1.709 40.399 38.487 0.339 0.000 1.067 127 N HN 0.445 nan 8.380 nan 0.000 0.468 128 I N 0.932 121.620 120.570 0.196 0.000 2.545 128 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 128 I C -0.195 176.051 176.117 0.216 0.000 1.040 128 I CA -0.605 60.773 61.300 0.130 0.000 1.068 128 I CB 1.900 39.943 38.000 0.070 0.000 1.251 128 I HN 0.217 nan 8.210 nan 0.000 0.424 129 S N 6.026 121.803 115.700 0.129 0.000 2.478 129 S HA 0.591 5.061 4.470 -0.000 0.000 0.312 129 S C -0.777 173.738 174.600 -0.142 0.000 1.094 129 S CA -0.478 57.746 58.200 0.039 0.000 1.081 129 S CB 1.766 65.049 63.200 0.139 0.000 1.007 129 S HN 0.393 nan 8.310 nan 0.000 0.475 130 L N 4.059 125.095 121.223 -0.312 0.000 2.317 130 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 130 L C -1.777 174.854 176.870 -0.397 0.000 1.024 130 L CA -0.173 54.525 54.840 -0.236 0.000 0.810 130 L CB 0.405 42.377 42.059 -0.145 0.000 1.240 130 L HN 0.538 nan 8.230 nan 0.000 0.427 131 F N 3.960 123.928 119.950 0.031 0.000 2.576 131 F HA 0.941 5.468 4.527 -0.001 0.000 0.313 131 F C 0.161 176.012 175.800 0.085 0.000 1.078 131 F CA -0.143 57.911 58.000 0.090 0.000 0.921 131 F CB 2.008 41.127 39.000 0.197 0.000 1.232 131 F HN 0.751 nan 8.300 nan 0.000 0.459 132 A N 1.380 124.338 122.820 0.230 0.000 2.489 132 A HA 0.594 4.914 4.320 -0.000 0.000 0.293 132 A C -1.353 176.266 177.584 0.059 0.000 1.004 132 A CA -1.334 50.780 52.037 0.128 0.000 0.626 132 A CB 1.058 20.123 19.000 0.108 0.000 1.345 132 A HN 0.859 nan 8.150 nan 0.000 0.447 133 R N 0.477 120.986 120.500 0.016 0.000 2.590 133 R HA 0.526 4.865 4.340 -0.000 0.000 0.274 133 R C 0.998 177.293 176.300 -0.007 0.000 1.061 133 R CA 0.479 56.566 56.100 -0.021 0.000 1.081 133 R CB 0.350 30.608 30.300 -0.070 0.000 0.984 133 R HN 2.545 nan 8.270 nan 0.000 0.448 134 G N 2.200 110.992 108.800 -0.014 0.000 2.234 134 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 134 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 134 G C 0.121 175.008 174.900 -0.023 0.000 0.997 134 G CA -0.004 45.087 45.100 -0.014 0.000 0.623 134 G HN 0.580 nan 8.290 nan 0.000 0.514 135 I N 2.326 122.884 120.570 -0.020 0.000 2.307 135 I HA 0.254 4.423 4.170 -0.000 0.000 0.287 135 I C 1.062 177.162 176.117 -0.028 0.000 1.054 135 I CA -0.923 60.347 61.300 -0.050 0.000 1.218 135 I CB 1.091 39.047 38.000 -0.075 0.000 1.398 135 I HN -0.025 nan 8.210 nan 0.000 0.475 136 N N 5.348 124.022 118.700 -0.043 0.000 2.142 136 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 136 N C 0.349 175.851 175.510 -0.013 0.000 1.023 136 N CA 1.335 54.371 53.050 -0.024 0.000 0.852 136 N CB 0.556 39.024 38.487 -0.032 0.000 0.998 136 N HN 0.520 nan 8.380 nan 0.000 0.424 137 I N 1.617 122.143 120.570 -0.074 0.000 2.533 137 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 137 I C -0.389 175.562 176.117 -0.277 0.000 1.056 137 I CA -0.926 60.309 61.300 -0.109 0.000 1.057 137 I CB 1.412 39.316 38.000 -0.161 0.000 1.240 137 I HN 0.142 nan 8.210 nan 0.000 0.423 138 H N 6.815 125.656 119.070 -0.382 0.000 2.948 138 H HA 0.155 4.710 4.556 -0.001 0.000 0.351 138 H C -1.313 173.587 175.328 -0.713 0.000 1.079 138 H CA -0.167 55.439 56.048 -0.737 0.000 1.407 138 H CB 0.395 29.245 29.762 -1.520 0.000 1.373 138 H HN 0.477 nan 8.280 nan 0.000 0.605 139 L N 3.690 124.491 121.223 -0.704 0.000 2.295 139 L HA 0.208 4.547 4.340 -0.000 0.000 0.285 139 L C 0.320 176.925 176.870 -0.442 0.000 1.035 139 L CA -0.605 53.825 54.840 -0.684 0.000 0.806 139 L CB 0.861 42.349 42.059 -0.952 0.000 1.214 139 L HN 0.568 nan 8.230 nan 0.000 0.426 140 H N 1.564 120.600 119.070 -0.058 0.000 2.458 140 H HA 0.512 5.068 4.556 -0.001 0.000 0.330 140 H C -0.232 175.350 175.328 0.424 0.000 1.111 140 H CA -0.108 56.072 56.048 0.219 0.000 1.245 140 H CB 2.207 32.171 29.762 0.337 0.000 1.456 140 H HN 0.528 nan 8.280 nan 0.000 0.488 141 T N 2.109 117.012 114.554 0.581 0.000 2.671 141 T HA 0.557 4.906 4.350 -0.000 0.000 0.300 141 T C -1.050 173.934 174.700 0.474 0.000 1.238 141 T CA -0.771 61.615 62.100 0.477 0.000 1.020 141 T CB 1.709 70.783 68.868 0.345 0.000 1.503 141 T HN 0.625 nan 8.240 nan 0.000 0.497 142 R N 0.859 121.588 120.500 0.383 0.000 2.651 142 R HA 0.583 4.922 4.340 -0.000 0.000 0.278 142 R C -1.430 174.770 176.300 -0.166 0.000 1.010 142 R CA -0.808 55.375 56.100 0.138 0.000 0.896 142 R CB 2.131 32.529 30.300 0.163 0.000 1.211 142 R HN 0.544 nan 8.270 nan 0.000 0.456 143 L N 3.026 123.934 121.223 -0.524 0.000 2.287 143 L HA 0.534 4.873 4.340 -0.000 0.000 0.287 143 L C -1.481 174.887 176.870 -0.836 0.000 1.022 143 L CA -0.538 53.710 54.840 -0.987 0.000 0.814 143 L CB 0.669 41.997 42.059 -1.218 0.000 1.217 143 L HN 0.586 nan 8.230 nan 0.000 0.420 144 Y N 3.505 123.462 120.300 -0.572 0.000 2.621 144 Y HA 0.586 5.136 4.550 -0.001 0.000 0.334 144 Y C -0.600 174.933 175.900 -0.611 0.000 1.074 144 Y CA -0.413 57.443 58.100 -0.407 0.000 1.149 144 Y CB 1.798 40.204 38.460 -0.090 0.000 1.302 144 Y HN 0.382 nan 8.280 nan 0.000 0.501 145 F N 0.403 120.386 119.950 0.055 0.000 2.480 145 F HA 0.241 4.768 4.527 -0.000 0.000 0.329 145 F C 0.969 176.830 175.800 0.101 0.000 1.091 145 F CA -1.389 56.588 58.000 -0.039 0.000 0.972 145 F CB 0.922 39.734 39.000 -0.313 0.000 1.150 145 F HN 0.542 nan 8.300 nan 0.000 0.467 146 D N 0.232 120.838 120.400 0.343 0.000 2.219 146 D HA -0.202 4.438 4.640 -0.000 0.000 0.205 146 D C 0.895 177.325 176.300 0.217 0.000 0.970 146 D CA 1.336 55.484 54.000 0.246 0.000 0.851 146 D CB -0.631 40.297 40.800 0.213 0.000 0.943 146 D HN 0.609 nan 8.370 nan 0.000 0.488 147 D N -0.148 120.415 120.400 0.271 0.000 2.323 147 D HA -0.061 4.579 4.640 -0.000 0.000 0.239 147 D C 0.326 176.706 176.300 0.133 0.000 1.129 147 D CA 0.089 54.200 54.000 0.186 0.000 0.865 147 D CB -0.197 40.722 40.800 0.198 0.000 0.913 147 D HN 0.158 nan 8.370 nan 0.000 0.517 148 E N -0.126 120.163 120.200 0.148 0.000 2.995 148 E HA 0.297 4.647 4.350 -0.000 0.000 0.203 148 E C 1.193 177.849 176.600 0.094 0.000 0.980 148 E CA -0.167 56.301 56.400 0.113 0.000 1.172 148 E CB 0.914 30.708 29.700 0.157 0.000 1.088 148 E HN 0.287 nan 8.360 nan 0.000 0.463 149 A N 0.893 123.760 122.820 0.079 0.000 1.927 149 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 149 A C 2.124 179.727 177.584 0.032 0.000 1.185 149 A CA 1.719 53.786 52.037 0.051 0.000 0.639 149 A CB -0.272 18.756 19.000 0.046 0.000 0.820 149 A HN 0.255 nan 8.150 nan 0.000 0.451 150 Q N -1.005 118.815 119.800 0.032 0.000 2.050 150 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 150 Q C 2.490 178.502 176.000 0.020 0.000 0.980 150 Q CA 1.550 57.365 55.803 0.021 0.000 0.840 150 Q CB -0.378 28.370 28.738 0.017 0.000 0.898 150 Q HN 0.711 nan 8.270 nan 0.000 0.424 151 A N 1.332 124.173 122.820 0.034 0.000 1.873 151 A HA -0.196 4.123 4.320 -0.000 0.000 0.215 151 A C 1.754 179.356 177.584 0.030 0.000 1.186 151 A CA 1.445 53.507 52.037 0.042 0.000 0.616 151 A CB -0.524 18.516 19.000 0.067 0.000 0.823 151 A HN 0.296 nan 8.150 nan 0.000 0.442 152 N N 0.944 119.658 118.700 0.024 0.000 2.094 152 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 152 N C 1.822 177.282 175.510 -0.084 0.000 1.023 152 N CA 1.714 54.728 53.050 -0.061 0.000 0.857 152 N CB -0.725 37.724 38.487 -0.064 0.000 1.013 152 N HN 0.477 nan 8.380 nan 0.000 0.426 153 A N 1.002 123.799 122.820 -0.038 0.000 1.986 153 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 153 A C 1.692 179.256 177.584 -0.034 0.000 1.171 153 A CA 1.498 53.514 52.037 -0.034 0.000 0.640 153 A CB -0.205 18.786 19.000 -0.014 0.000 0.811 153 A HN 0.357 nan 8.150 nan 0.000 0.451 154 K N -1.490 118.895 120.400 -0.025 0.000 2.414 154 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 154 K C -0.087 176.502 176.600 -0.018 0.000 1.026 154 K CA -0.282 55.995 56.287 -0.017 0.000 1.108 154 K CB 0.077 32.575 32.500 -0.004 0.000 0.855 154 K HN 0.381 nan 8.250 nan 0.000 0.517 155 C N 3.983 123.259 119.300 -0.040 0.000 2.629 155 C HA 0.134 4.594 4.460 -0.000 0.000 0.410 155 C C -0.815 174.150 174.990 -0.042 0.000 1.339 155 C CA -1.819 57.180 59.018 -0.032 0.000 1.810 155 C CB 0.420 28.115 27.740 -0.075 0.000 2.549 155 C HN 0.343 nan 8.230 nan 0.000 0.589 156 P HA -0.096 nan 4.420 nan 0.000 0.218 156 P C 1.537 178.812 177.300 -0.041 0.000 1.149 156 P CA 1.415 64.499 63.100 -0.027 0.000 0.817 156 P CB 0.044 31.732 31.700 -0.020 0.000 0.785 157 V N -0.051 119.830 119.914 -0.056 0.000 2.302 157 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 157 V C 2.654 178.729 176.094 -0.032 0.000 1.036 157 V CA 1.191 63.439 62.300 -0.088 0.000 1.020 157 V CB -1.323 30.401 31.823 -0.164 0.000 0.657 157 V HN -0.016 nan 8.190 nan 0.000 0.453 158 L N 0.883 122.065 121.223 -0.069 0.000 2.043 158 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 158 L C 2.175 179.018 176.870 -0.045 0.000 1.075 158 L CA 1.874 56.648 54.840 -0.111 0.000 0.752 158 L CB -1.081 40.751 42.059 -0.379 0.000 0.891 158 L HN 0.369 nan 8.230 nan 0.000 0.432 159 N N -0.763 117.909 118.700 -0.046 0.000 2.520 159 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 159 N C 1.711 177.222 175.510 0.001 0.000 1.068 159 N CA 0.757 53.792 53.050 -0.024 0.000 0.911 159 N CB -0.001 38.470 38.487 -0.027 0.000 0.961 159 N HN 0.413 nan 8.380 nan 0.000 0.446 160 L N 0.593 121.827 121.223 0.018 0.000 2.418 160 L HA 0.128 4.468 4.340 -0.000 0.000 0.218 160 L C 0.549 177.460 176.870 0.067 0.000 1.125 160 L CA 0.202 55.066 54.840 0.041 0.000 0.835 160 L CB 0.026 42.110 42.059 0.042 0.000 0.953 160 L HN -0.003 nan 8.230 nan 0.000 0.454 161 I N 0.404 121.019 120.570 0.075 0.000 2.421 161 I HA -0.048 4.122 4.170 -0.000 0.000 0.291 161 I C 1.415 177.550 176.117 0.030 0.000 1.089 161 I CA 0.025 61.366 61.300 0.068 0.000 1.354 161 I CB 0.671 38.711 38.000 0.067 0.000 1.413 161 I HN 0.166 nan 8.210 nan 0.000 0.513 162 E N 4.305 124.522 120.200 0.028 0.000 2.065 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 162 E C 0.357 176.960 176.600 0.005 0.000 1.016 162 E CA 1.261 57.670 56.400 0.015 0.000 0.818 162 E CB 0.073 29.782 29.700 0.014 0.000 0.749 162 E HN 0.586 nan 8.360 nan 0.000 0.453 163 Q N 0.182 119.982 119.800 0.001 0.000 2.349 163 Q HA 0.120 4.460 4.340 -0.000 0.000 0.254 163 Q C -1.898 174.096 176.000 -0.011 0.000 0.980 163 Q CA -1.743 54.055 55.803 -0.007 0.000 0.924 163 Q CB 1.274 30.005 28.738 -0.010 0.000 1.209 163 Q HN 0.001 nan 8.270 nan 0.000 0.445 164 P HA -0.233 nan 4.420 nan 0.000 0.216 164 P C 0.778 178.067 177.300 -0.019 0.000 1.154 164 P CA 1.483 64.573 63.100 -0.016 0.000 0.865 164 P CB 0.486 32.178 31.700 -0.014 0.000 0.789 165 Q N -0.743 119.045 119.800 -0.019 0.000 2.181 165 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 165 Q C 2.084 178.066 176.000 -0.030 0.000 0.980 165 Q CA 1.458 57.248 55.803 -0.022 0.000 0.862 165 Q CB -0.834 27.890 28.738 -0.023 0.000 0.905 165 Q HN 0.349 nan 8.270 nan 0.000 0.429 166 R N 0.080 120.560 120.500 -0.033 0.000 2.153 166 R HA 0.090 4.430 4.340 -0.000 0.000 0.218 166 R C 2.089 178.363 176.300 -0.044 0.000 1.072 166 R CA 0.579 56.650 56.100 -0.049 0.000 0.990 166 R CB -0.050 30.218 30.300 -0.053 0.000 0.889 166 R HN 0.254 nan 8.270 nan 0.000 0.452 167 R N 0.973 121.456 120.500 -0.028 0.000 2.120 167 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 167 R C 1.752 178.046 176.300 -0.009 0.000 1.123 167 R CA 1.178 57.264 56.100 -0.023 0.000 0.975 167 R CB -0.104 30.171 30.300 -0.041 0.000 0.866 167 R HN 0.353 nan 8.270 nan 0.000 0.446 168 E N 0.041 120.237 120.200 -0.007 0.000 2.268 168 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 168 E C 1.825 178.446 176.600 0.034 0.000 0.995 168 E CA 1.542 57.951 56.400 0.014 0.000 0.836 168 E CB -0.042 29.660 29.700 0.002 0.000 0.763 168 E HN 0.463 nan 8.360 nan 0.000 0.491 169 T N -0.875 113.681 114.554 0.004 0.000 2.962 169 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 169 T C 1.722 176.485 174.700 0.106 0.000 1.088 169 T CA 0.583 62.670 62.100 -0.021 0.000 1.127 169 T CB -0.105 68.694 68.868 -0.115 0.000 0.883 169 T HN 0.106 nan 8.240 nan 0.000 0.493 170 L N -0.193 121.144 121.223 0.190 0.000 2.592 170 L HA 0.426 4.766 4.340 -0.000 0.000 0.227 170 L C 0.205 177.313 176.870 0.398 0.000 1.127 170 L CA -0.066 55.009 54.840 0.393 0.000 0.884 170 L CB -0.130 42.117 42.059 0.314 0.000 1.065 170 L HN 0.258 nan 8.230 nan 0.000 0.457 171 I N 0.764 121.510 120.570 0.294 0.000 2.304 171 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 171 I C 0.717 176.992 176.117 0.262 0.000 1.018 171 I CA -0.101 61.325 61.300 0.210 0.000 1.260 171 I CB 1.352 39.436 38.000 0.139 0.000 1.390 171 I HN -0.066 nan 8.210 nan 0.000 0.475 172 A N 5.238 128.161 122.820 0.172 0.000 2.425 172 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 172 A C 0.397 178.174 177.584 0.323 0.000 1.084 172 A CA -0.485 51.715 52.037 0.272 0.000 0.781 172 A CB 0.132 19.195 19.000 0.105 0.000 1.019 172 A HN 0.703 nan 8.150 nan 0.000 0.490 173 K N 2.635 123.210 120.400 0.291 0.000 2.262 173 K HA 0.425 4.745 4.320 -0.000 0.000 0.282 173 K C 0.200 176.914 176.600 0.190 0.000 1.066 173 K CA -0.473 55.945 56.287 0.218 0.000 0.901 173 K CB 0.312 32.887 32.500 0.125 0.000 1.089 173 K HN 0.909 nan 8.250 nan 0.000 0.476 174 R N 1.308 121.899 120.500 0.152 0.000 2.570 174 R HA 0.389 4.729 4.340 -0.000 0.000 0.277 174 R C 0.163 176.372 176.300 -0.153 0.000 1.039 174 R CA 0.737 56.725 56.100 -0.186 0.000 1.065 174 R CB -0.222 29.979 30.300 -0.165 0.000 0.964 174 R HN 1.024 nan 8.270 nan 0.000 0.428 175 C N 0.550 119.707 119.300 -0.239 0.000 3.276 175 C HA 0.664 5.124 4.460 -0.000 0.000 0.370 175 C C -1.019 173.879 174.990 -0.153 0.000 1.624 175 C CA -1.017 57.920 59.018 -0.135 0.000 1.179 175 C CB 1.336 29.030 27.740 -0.077 0.000 1.909 175 C HN 0.922 nan 8.230 nan 0.000 0.434 176 E N -0.390 119.754 120.200 -0.093 0.000 2.288 176 E HA 0.778 5.127 4.350 -0.000 0.000 0.268 176 E C -1.851 174.720 176.600 -0.048 0.000 0.885 176 E CA -0.572 55.785 56.400 -0.072 0.000 0.767 176 E CB 2.338 32.006 29.700 -0.053 0.000 1.220 176 E HN 0.687 nan 8.360 nan 0.000 0.427 177 V N 4.324 124.218 119.914 -0.033 0.000 2.567 177 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 177 V C -0.867 175.226 176.094 -0.002 0.000 1.047 177 V CA -0.605 61.684 62.300 -0.017 0.000 0.880 177 V CB 1.716 33.529 31.823 -0.018 0.000 1.009 177 V HN 0.970 nan 8.190 nan 0.000 0.429 178 D N 4.163 124.563 120.400 -0.000 0.000 2.772 178 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 178 D C 1.257 177.559 176.300 0.003 0.000 1.143 178 D CA 1.470 55.474 54.000 0.006 0.000 0.700 178 D CB -0.769 40.042 40.800 0.018 0.000 1.076 178 D HN 1.479 nan 8.370 nan 0.000 0.430 179 G N 0.381 109.178 108.800 -0.005 0.000 2.168 179 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 179 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 179 G C 0.226 175.122 174.900 -0.008 0.000 0.997 179 G CA 1.104 46.199 45.100 -0.009 0.000 0.708 179 G HN 0.622 nan 8.290 nan 0.000 0.520 180 K N 0.227 120.624 120.400 -0.006 0.000 2.203 180 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 180 K C 0.132 176.717 176.600 -0.025 0.000 0.944 180 K CA -0.470 55.818 56.287 0.002 0.000 0.829 180 K CB 0.955 33.473 32.500 0.030 0.000 1.125 180 K HN -0.012 nan 8.250 nan 0.000 0.430 181 T N 2.220 116.759 114.554 -0.025 0.000 2.769 181 T HA 0.372 4.722 4.350 -0.000 0.000 0.293 181 T C -0.554 174.092 174.700 -0.089 0.000 0.931 181 T CA -0.236 61.812 62.100 -0.087 0.000 1.139 181 T CB 0.725 69.554 68.868 -0.064 0.000 0.881 181 T HN 0.604 nan 8.240 nan 0.000 0.532 182 A N 3.712 126.411 122.820 -0.202 0.000 2.469 182 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 182 A C -1.689 175.707 177.584 -0.313 0.000 1.098 182 A CA -0.850 51.109 52.037 -0.131 0.000 0.737 182 A CB 1.308 20.269 19.000 -0.066 0.000 1.312 182 A HN 0.745 nan 8.150 nan 0.000 0.414 183 Y N -0.141 120.204 120.300 0.076 0.000 2.442 183 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 183 Y C 0.244 176.175 175.900 0.051 0.000 0.976 183 Y CA -0.502 57.665 58.100 0.111 0.000 1.040 183 Y CB 2.082 40.671 38.460 0.214 0.000 1.228 183 Y HN 0.793 nan 8.280 nan 0.000 0.451 184 R N 3.115 123.732 120.500 0.194 0.000 2.338 184 R HA 0.579 4.919 4.340 -0.000 0.000 0.317 184 R C -2.126 174.307 176.300 0.220 0.000 0.968 184 R CA -0.484 55.671 56.100 0.092 0.000 0.849 184 R CB 0.649 30.965 30.300 0.027 0.000 1.128 184 R HN 0.653 nan 8.270 nan 0.000 0.448 185 F N 4.550 124.497 119.950 -0.005 0.000 2.610 185 F HA 0.365 4.892 4.527 -0.001 0.000 0.355 185 F C -1.286 174.603 175.800 0.149 0.000 1.140 185 F CA -0.934 57.129 58.000 0.106 0.000 1.037 185 F CB 1.175 40.287 39.000 0.187 0.000 1.287 185 F HN 0.536 nan 8.300 nan 0.000 0.457 186 D N 6.645 126.918 120.400 -0.211 0.000 2.198 186 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 186 D C -0.074 176.035 176.300 -0.317 0.000 1.079 186 D CA 0.122 54.055 54.000 -0.111 0.000 0.854 186 D CB 2.306 43.155 40.800 0.081 0.000 1.148 186 D HN 0.402 nan 8.370 nan 0.000 0.456 187 I N 2.189 122.703 120.570 -0.093 0.000 2.377 187 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 187 I C 0.382 176.569 176.117 0.115 0.000 0.987 187 I CA -0.713 60.543 61.300 -0.074 0.000 1.185 187 I CB 1.194 39.251 38.000 0.096 0.000 1.341 187 I HN -0.037 nan 8.210 nan 0.000 0.455 188 R N 6.464 127.002 120.500 0.063 0.000 2.337 188 R HA 0.447 4.787 4.340 -0.000 0.000 0.319 188 R C 0.481 176.880 176.300 0.164 0.000 0.954 188 R CA -0.558 55.612 56.100 0.118 0.000 0.840 188 R CB 1.819 32.122 30.300 0.005 0.000 1.164 188 R HN 0.670 nan 8.270 nan 0.000 0.472 189 I N 0.737 121.444 120.570 0.227 0.000 2.439 189 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 189 I C 0.979 177.233 176.117 0.229 0.000 1.139 189 I CA 1.326 62.803 61.300 0.294 0.000 1.438 189 I CB 0.164 38.252 38.000 0.146 0.000 1.085 189 I HN 0.505 nan 8.210 nan 0.000 0.427 190 Q N -0.343 119.531 119.800 0.124 0.000 2.435 190 Q HA 0.470 4.810 4.340 -0.000 0.000 0.282 190 Q C -0.386 175.631 176.000 0.028 0.000 1.020 190 Q CA 0.071 55.918 55.803 0.073 0.000 0.820 190 Q CB 2.232 31.003 28.738 0.056 0.000 1.436 190 Q HN 0.273 nan 8.270 nan 0.000 0.395 191 G N 2.062 110.867 108.800 0.008 0.000 2.508 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 191 G C -0.762 174.118 174.900 -0.034 0.000 1.287 191 G CA -0.123 44.967 45.100 -0.016 0.000 0.916 191 G HN 0.715 nan 8.290 nan 0.000 0.574 192 E N 1.623 121.793 120.200 -0.049 0.000 2.606 192 E HA 0.346 4.695 4.350 -0.000 0.000 0.248 192 E C 1.389 177.943 176.600 -0.076 0.000 1.005 192 E CA 1.378 57.741 56.400 -0.062 0.000 0.946 192 E CB -0.615 29.041 29.700 -0.074 0.000 0.928 192 E HN 2.341 nan 8.360 nan 0.000 0.494 193 G N 4.091 112.847 108.800 -0.073 0.000 2.147 193 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.244 193 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.244 193 G C 0.105 174.943 174.900 -0.103 0.000 1.005 193 G CA 0.443 45.490 45.100 -0.088 0.000 0.713 193 G HN 0.686 nan 8.290 nan 0.000 0.515 194 E N 1.063 121.210 120.200 -0.088 0.000 2.558 194 E HA 0.240 4.590 4.350 -0.000 0.000 0.255 194 E C 0.625 177.094 176.600 -0.218 0.000 0.968 194 E CA 0.406 56.748 56.400 -0.097 0.000 0.939 194 E CB 0.196 29.869 29.700 -0.044 0.000 0.921 194 E HN 0.236 nan 8.360 nan 0.000 0.477 195 T N 3.672 118.017 114.554 -0.349 0.000 2.928 195 T HA 0.048 4.398 4.350 -0.000 0.000 0.305 195 T C 0.029 174.170 174.700 -0.931 0.000 1.035 195 T CA -0.589 61.147 62.100 -0.607 0.000 1.145 195 T CB 0.851 69.293 68.868 -0.710 0.000 0.963 195 T HN 0.285 nan 8.240 nan 0.000 0.545 196 V N 4.454 123.983 119.914 -0.642 0.000 2.655 196 V HA 0.230 4.350 4.120 -0.000 0.000 0.300 196 V C -0.234 175.306 176.094 -0.922 0.000 1.044 196 V CA 0.386 62.314 62.300 -0.619 0.000 1.095 196 V CB -0.260 31.289 31.823 -0.457 0.000 0.952 196 V HN 0.641 nan 8.190 nan 0.000 0.485 197 F N 3.969 123.702 119.950 -0.361 0.000 2.563 197 F HA 0.718 5.245 4.527 -0.000 0.000 0.316 197 F C -0.313 175.320 175.800 -0.277 0.000 1.076 197 F CA -0.894 56.921 58.000 -0.308 0.000 0.921 197 F CB 1.450 40.373 39.000 -0.128 0.000 1.209 197 F HN 0.227 nan 8.300 nan 0.000 0.462 198 F N 0.309 120.468 119.950 0.348 0.000 2.541 198 F HA 0.523 5.050 4.527 -0.001 0.000 0.331 198 F C -0.361 175.553 175.800 0.190 0.000 1.057 198 F CA -1.090 57.074 58.000 0.273 0.000 0.975 198 F CB 1.295 40.510 39.000 0.359 0.000 1.246 198 F HN 0.272 nan 8.300 nan 0.000 0.484 199 D N 0.943 121.553 120.400 0.352 0.000 2.757 199 D HA 0.551 5.190 4.640 -0.000 0.000 0.249 199 D C -1.264 175.122 176.300 0.144 0.000 1.168 199 D CA -0.199 53.856 54.000 0.091 0.000 0.870 199 D CB 1.052 41.885 40.800 0.055 0.000 1.411 199 D HN 0.282 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.958 119.950 0.013 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 200 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574