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 3pcn_1_C 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 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.500 122.071 120.570 0.001 0.000 2.416 2 I HA 0.220 4.389 4.170 -0.001 0.000 0.288 2 I C 0.258 176.376 176.117 0.001 0.000 1.051 2 I CA -0.001 61.300 61.300 0.001 0.000 1.375 2 I CB 0.324 38.325 38.000 0.002 0.000 1.407 2 I HN 0.256 nan 8.210 nan 0.000 0.516 3 E N 6.040 126.240 120.200 0.001 0.000 2.176 3 E HA 0.438 4.788 4.350 -0.001 0.000 0.267 3 E C -0.595 176.006 176.600 0.001 0.000 0.893 3 E CA -0.892 55.508 56.400 0.001 0.000 0.761 3 E CB 2.679 32.379 29.700 0.000 0.000 1.133 3 E HN 0.208 nan 8.360 nan 0.000 0.409 4 L N 1.391 122.615 121.223 0.001 0.000 2.569 4 L HA 0.395 4.735 4.340 -0.001 0.000 0.247 4 L C 0.494 177.364 176.870 0.000 0.000 1.135 4 L CA -0.717 54.124 54.840 0.001 0.000 0.812 4 L CB 0.153 42.213 42.059 0.001 0.000 1.431 4 L HN 0.444 nan 8.230 nan 0.000 0.499 5 L N 2.355 123.578 121.223 0.000 0.000 2.456 5 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 5 L C -1.772 175.099 176.870 0.000 0.000 1.189 5 L CA -1.565 53.275 54.840 -0.000 0.000 0.846 5 L CB 0.156 42.215 42.059 -0.001 0.000 1.111 5 L HN 0.484 nan 8.230 nan 0.000 0.475 6 P HA 0.100 nan 4.420 nan 0.000 0.275 6 P C -0.640 176.661 177.300 0.001 0.000 1.227 6 P CA -0.464 62.636 63.100 0.000 0.000 0.781 6 P CB 0.764 32.463 31.700 -0.000 0.000 0.906 7 E N 1.300 121.502 120.200 0.003 0.000 2.398 7 E HA 0.084 4.434 4.350 -0.001 0.000 0.263 7 E C -0.460 176.144 176.600 0.007 0.000 1.046 7 E CA -0.313 56.091 56.400 0.006 0.000 0.908 7 E CB 0.425 30.131 29.700 0.009 0.000 0.963 7 E HN 0.343 nan 8.360 nan 0.000 0.431 8 T N 5.775 120.334 114.554 0.009 0.000 2.902 8 T HA 0.124 4.474 4.350 -0.001 0.000 0.301 8 T C -2.184 172.525 174.700 0.015 0.000 1.012 8 T CA -0.940 61.165 62.100 0.009 0.000 1.151 8 T CB 0.452 69.325 68.868 0.008 0.000 0.946 8 T HN 0.409 nan 8.240 nan 0.000 0.542 9 P HA 0.240 nan 4.420 nan 0.000 0.275 9 P C -0.228 177.087 177.300 0.024 0.000 1.227 9 P CA -0.476 62.632 63.100 0.013 0.000 0.781 9 P CB 0.578 32.281 31.700 0.006 0.000 0.906 10 S N 2.143 117.863 115.700 0.034 0.000 2.592 10 S HA 0.223 4.692 4.470 -0.001 0.000 0.271 10 S C -0.415 174.210 174.600 0.042 0.000 1.326 10 S CA -0.324 57.912 58.200 0.060 0.000 1.024 10 S CB -0.078 63.172 63.200 0.083 0.000 0.921 10 S HN 0.329 nan 8.310 nan 0.000 0.527 11 Q N 1.279 121.110 119.800 0.052 0.000 2.421 11 Q HA 0.284 4.624 4.340 -0.001 0.000 0.280 11 Q C -0.442 175.587 176.000 0.049 0.000 1.085 11 Q CA -0.621 55.202 55.803 0.033 0.000 0.807 11 Q CB 1.585 30.332 28.738 0.015 0.000 1.405 11 Q HN 0.788 nan 8.270 nan 0.000 0.419 12 T N 0.111 114.684 114.554 0.031 0.000 2.937 12 T HA 0.161 4.511 4.350 -0.001 0.000 0.316 12 T C 1.168 175.885 174.700 0.027 0.000 1.079 12 T CA 0.771 62.893 62.100 0.037 0.000 1.131 12 T CB 0.478 69.351 68.868 0.008 0.000 1.000 12 T HN 0.626 nan 8.240 nan 0.000 0.549 13 A N 3.590 126.438 122.820 0.047 0.000 2.066 13 A HA 0.465 4.784 4.320 -0.001 0.000 0.218 13 A C 1.444 178.988 177.584 -0.067 0.000 1.157 13 A CA 1.042 53.064 52.037 -0.025 0.000 0.670 13 A CB -1.345 17.641 19.000 -0.023 0.000 0.804 13 A HN 1.966 nan 8.150 nan 0.000 0.453 14 G N -1.435 107.332 108.800 -0.054 0.000 2.781 14 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.683 14 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.683 14 G C -1.415 173.386 174.900 -0.164 0.000 1.390 14 G CA -0.157 44.877 45.100 -0.110 0.000 0.850 14 G HN 0.223 nan 8.290 nan 0.000 0.557 15 P HA 0.066 nan 4.420 nan 0.000 0.236 15 P C 0.507 177.621 177.300 -0.311 0.000 1.177 15 P CA 1.194 64.077 63.100 -0.361 0.000 0.773 15 P CB 0.050 31.407 31.700 -0.572 0.000 0.878 16 Y N -1.348 118.965 120.300 0.022 0.000 2.607 16 Y HA 0.159 4.709 4.550 -0.001 0.000 0.266 16 Y C 2.229 178.103 175.900 -0.044 0.000 1.178 16 Y CA -0.968 57.158 58.100 0.044 0.000 1.226 16 Y CB -1.063 37.405 38.460 0.014 0.000 1.144 16 Y HN -0.238 nan 8.280 nan 0.000 0.528 17 V N 0.321 120.170 119.914 -0.109 0.000 2.527 17 V HA -0.374 3.745 4.120 -0.001 0.000 0.255 17 V C 1.826 177.718 176.094 -0.336 0.000 1.081 17 V CA 2.423 64.541 62.300 -0.302 0.000 1.092 17 V CB -0.259 31.291 31.823 -0.456 0.000 0.673 17 V HN 0.547 nan 8.190 nan 0.000 0.470 18 H N 0.361 119.447 119.070 0.026 0.000 2.387 18 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 18 H C 2.258 177.586 175.328 -0.000 0.000 1.099 18 H CA 2.142 58.217 56.048 0.045 0.000 1.315 18 H CB -0.450 29.426 29.762 0.190 0.000 1.380 18 H HN 0.645 nan 8.280 nan 0.000 0.513 19 I N -0.828 119.820 120.570 0.130 0.000 2.335 19 I HA -0.132 4.038 4.170 -0.001 0.000 0.251 19 I C 2.153 178.261 176.117 -0.015 0.000 1.129 19 I CA 2.055 63.386 61.300 0.053 0.000 1.402 19 I CB -0.348 37.679 38.000 0.045 0.000 1.069 19 I HN 0.258 nan 8.210 nan 0.000 0.424 20 G N 1.123 109.883 108.800 -0.067 0.000 2.608 20 G HA2 0.224 4.183 3.960 -0.001 0.000 0.210 20 G HA3 0.224 4.183 3.960 -0.001 0.000 0.210 20 G C 1.442 176.266 174.900 -0.127 0.000 1.139 20 G CA 0.163 45.201 45.100 -0.103 0.000 0.812 20 G HN 0.435 nan 8.290 nan 0.000 0.529 21 L N -0.489 120.619 121.223 -0.192 0.000 2.920 21 L HA 0.514 4.853 4.340 -0.001 0.000 0.257 21 L C 0.981 177.874 176.870 0.038 0.000 1.150 21 L CA 0.218 54.962 54.840 -0.159 0.000 0.959 21 L CB 1.006 42.735 42.059 -0.550 0.000 1.321 21 L HN 0.159 nan 8.230 nan 0.000 0.555 22 A N -0.175 122.653 122.820 0.014 0.000 3.453 22 A HA 0.425 4.745 4.320 -0.001 0.000 0.262 22 A C 0.630 178.166 177.584 -0.080 0.000 1.026 22 A CA -0.307 51.731 52.037 0.001 0.000 0.938 22 A CB 0.087 19.314 19.000 0.378 0.000 1.246 22 A HN 0.065 nan 8.150 nan 0.000 0.546 23 L N 0.314 121.461 121.223 -0.126 0.000 1.991 23 L HA -0.256 4.084 4.340 -0.001 0.000 0.221 23 L C 2.412 179.209 176.870 -0.122 0.000 1.079 23 L CA 2.647 57.430 54.840 -0.096 0.000 0.778 23 L CB -0.626 41.379 42.059 -0.089 0.000 0.893 23 L HN 0.778 nan 8.230 nan 0.000 0.437 24 E N -0.861 119.197 120.200 -0.238 0.000 2.070 24 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 24 E C 2.188 178.693 176.600 -0.158 0.000 1.004 24 E CA 1.443 57.712 56.400 -0.219 0.000 0.805 24 E CB -0.174 29.319 29.700 -0.345 0.000 0.744 24 E HN 0.493 nan 8.360 nan 0.000 0.451 25 A N 0.542 123.242 122.820 -0.200 0.000 1.972 25 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 25 A C 2.281 179.823 177.584 -0.069 0.000 1.169 25 A CA 1.554 53.472 52.037 -0.200 0.000 0.635 25 A CB -0.561 18.286 19.000 -0.255 0.000 0.810 25 A HN 0.390 nan 8.150 nan 0.000 0.446 26 A N -1.633 121.219 122.820 0.054 0.000 2.066 26 A HA 0.354 4.674 4.320 -0.001 0.000 0.218 26 A C 1.861 179.511 177.584 0.111 0.000 1.157 26 A CA 1.457 53.594 52.037 0.167 0.000 0.670 26 A CB -0.864 18.221 19.000 0.142 0.000 0.804 26 A HN 1.931 nan 8.150 nan 0.000 0.453 27 G N -0.982 107.846 108.800 0.047 0.000 2.140 27 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.211 27 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.211 27 G C -0.441 174.462 174.900 0.005 0.000 1.013 27 G CA 0.076 45.193 45.100 0.028 0.000 0.705 27 G HN 0.493 nan 8.290 nan 0.000 0.508 28 N N 0.656 119.351 118.700 -0.008 0.000 2.404 28 N HA 0.661 5.401 4.740 -0.001 0.000 0.297 28 N C -2.473 173.018 175.510 -0.032 0.000 1.163 28 N CA -1.600 51.440 53.050 -0.017 0.000 0.864 28 N CB 1.794 40.273 38.487 -0.013 0.000 1.247 28 N HN 0.101 nan 8.380 nan 0.000 0.510 29 P HA 0.071 nan 4.420 nan 0.000 0.271 29 P C -0.025 177.253 177.300 -0.037 0.000 1.216 29 P CA -0.084 62.998 63.100 -0.030 0.000 0.776 29 P CB 0.254 31.941 31.700 -0.021 0.000 0.881 30 T N 1.032 115.560 114.554 -0.043 0.000 2.862 30 T HA 0.517 4.867 4.350 -0.001 0.000 0.276 30 T C 0.484 175.170 174.700 -0.024 0.000 0.974 30 T CA -0.745 61.328 62.100 -0.046 0.000 0.966 30 T CB 1.106 69.935 68.868 -0.066 0.000 1.072 30 T HN 0.298 nan 8.240 nan 0.000 0.538 31 R N -0.162 120.329 120.500 -0.015 0.000 2.705 31 R HA 0.384 4.724 4.340 -0.001 0.000 0.246 31 R C 0.905 177.212 176.300 0.011 0.000 1.142 31 R CA -0.877 55.223 56.100 -0.000 0.000 1.114 31 R CB 0.322 30.624 30.300 0.003 0.000 1.256 31 R HN 0.610 nan 8.270 nan 0.000 0.536 32 D N 0.948 121.359 120.400 0.018 0.000 2.106 32 D HA -0.148 4.492 4.640 -0.001 0.000 0.191 32 D C -0.056 176.270 176.300 0.044 0.000 0.997 32 D CA 1.736 55.752 54.000 0.027 0.000 0.834 32 D CB 0.223 41.039 40.800 0.027 0.000 0.956 32 D HN 0.322 nan 8.370 nan 0.000 0.448 33 Q N 0.441 120.273 119.800 0.054 0.000 2.333 33 Q HA 0.333 4.673 4.340 -0.001 0.000 0.268 33 Q C -0.674 175.383 176.000 0.095 0.000 1.007 33 Q CA -0.504 55.351 55.803 0.087 0.000 0.810 33 Q CB 2.193 30.991 28.738 0.101 0.000 1.264 33 Q HN 0.009 nan 8.270 nan 0.000 0.452 34 E N 2.388 122.664 120.200 0.126 0.000 2.288 34 E HA 0.438 4.788 4.350 -0.001 0.000 0.268 34 E C -0.791 175.955 176.600 0.243 0.000 0.885 34 E CA -0.804 55.679 56.400 0.138 0.000 0.767 34 E CB 2.381 32.129 29.700 0.081 0.000 1.220 34 E HN 0.528 nan 8.360 nan 0.000 0.427 35 I N 2.167 122.889 120.570 0.254 0.000 2.297 35 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 35 I C 0.182 176.589 176.117 0.485 0.000 1.033 35 I CA -0.265 61.222 61.300 0.312 0.000 1.253 35 I CB 0.798 38.894 38.000 0.161 0.000 1.396 35 I HN 0.269 nan 8.210 nan 0.000 0.476 36 W N 5.633 127.023 121.300 0.149 0.000 3.878 36 W HA 0.193 4.853 4.660 -0.001 0.000 0.372 36 W C 0.366 176.932 176.519 0.080 0.000 1.166 36 W CA -0.586 56.824 57.345 0.108 0.000 0.923 36 W CB 1.300 30.829 29.460 0.115 0.000 1.827 36 W HN 0.526 nan 8.180 nan 0.000 0.625 37 N N 1.706 120.042 118.700 -0.606 0.000 2.362 37 N HA 0.027 4.767 4.740 -0.001 0.000 0.204 37 N C -0.370 175.107 175.510 -0.055 0.000 1.166 37 N CA 0.153 52.922 53.050 -0.468 0.000 0.831 37 N CB -0.136 37.912 38.487 -0.731 0.000 1.008 37 N HN 0.144 nan 8.380 nan 0.000 0.472 38 R N 0.279 120.826 120.500 0.077 0.000 2.396 38 R HA 0.336 4.675 4.340 -0.001 0.000 0.292 38 R C 0.330 176.674 176.300 0.074 0.000 1.240 38 R CA -0.405 55.787 56.100 0.154 0.000 1.270 38 R CB 0.239 30.630 30.300 0.152 0.000 1.108 38 R HN 0.012 nan 8.270 nan 0.000 0.573 39 L N 1.261 122.502 121.223 0.030 0.000 2.156 39 L HA 0.222 4.562 4.340 -0.001 0.000 0.208 39 L C 0.733 177.539 176.870 -0.107 0.000 1.095 39 L CA 1.189 55.961 54.840 -0.114 0.000 0.770 39 L CB -0.066 41.897 42.059 -0.160 0.000 0.914 39 L HN 0.497 nan 8.230 nan 0.000 0.439 40 A N -0.832 122.053 122.820 0.108 0.000 2.355 40 A HA 0.546 4.865 4.320 -0.001 0.000 0.317 40 A C -0.285 177.416 177.584 0.196 0.000 1.094 40 A CA -0.676 51.491 52.037 0.215 0.000 0.764 40 A CB 0.756 19.892 19.000 0.226 0.000 1.230 40 A HN 0.018 nan 8.150 nan 0.000 0.448 41 K N 2.461 122.969 120.400 0.180 0.000 2.185 41 K HA 0.292 4.612 4.320 -0.001 0.000 0.271 41 K C -1.788 174.931 176.600 0.197 0.000 1.013 41 K CA -1.719 54.650 56.287 0.137 0.000 0.943 41 K CB 0.950 33.503 32.500 0.089 0.000 0.998 41 K HN 0.323 nan 8.250 nan 0.000 0.468 42 P HA -0.238 nan 4.420 nan 0.000 0.217 42 P C 0.289 177.544 177.300 -0.076 0.000 1.148 42 P CA 1.405 64.483 63.100 -0.037 0.000 0.834 42 P CB 0.065 31.730 31.700 -0.059 0.000 0.783 43 D N -1.447 118.968 120.400 0.026 0.000 2.352 43 D HA 0.101 4.741 4.640 -0.001 0.000 0.236 43 D C 0.140 176.499 176.300 0.098 0.000 1.148 43 D CA -0.252 53.765 54.000 0.029 0.000 0.844 43 D CB -0.057 40.754 40.800 0.019 0.000 0.933 43 D HN 0.020 nan 8.370 nan 0.000 0.507 44 A N 1.885 124.840 122.820 0.227 0.000 2.310 44 A HA 0.516 4.835 4.320 -0.001 0.000 0.299 44 A C -2.329 175.396 177.584 0.235 0.000 1.147 44 A CA -1.350 50.813 52.037 0.210 0.000 0.818 44 A CB 0.622 19.747 19.000 0.208 0.000 1.096 44 A HN 0.083 nan 8.150 nan 0.000 0.495 45 P HA 0.444 nan 4.420 nan 0.000 0.272 45 P C 0.551 177.783 177.300 -0.114 0.000 1.230 45 P CA 1.263 64.355 63.100 -0.013 0.000 0.788 45 P CB 0.617 32.278 31.700 -0.066 0.000 0.949 46 G N 0.583 109.330 108.800 -0.089 0.000 2.655 46 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.680 46 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.680 46 G C -0.958 173.903 174.900 -0.064 0.000 1.302 46 G CA -0.599 44.410 45.100 -0.151 0.000 0.872 46 G HN 0.734 nan 8.290 nan 0.000 0.540 47 E N 0.542 120.679 120.200 -0.105 0.000 2.003 47 E HA 0.265 4.615 4.350 -0.001 0.000 0.279 47 E C 0.389 176.966 176.600 -0.038 0.000 1.132 47 E CA -0.525 55.858 56.400 -0.029 0.000 0.888 47 E CB -0.117 29.544 29.700 -0.064 0.000 1.056 47 E HN 0.490 nan 8.360 nan 0.000 0.399 48 H N 5.234 124.292 119.070 -0.020 0.000 2.886 48 H HA 0.152 4.708 4.556 -0.000 0.000 0.329 48 H C 0.426 175.782 175.328 0.047 0.000 1.044 48 H CA 0.427 56.488 56.048 0.021 0.000 1.456 48 H CB 0.416 30.199 29.762 0.036 0.000 1.464 48 H HN 0.504 nan 8.280 nan 0.000 0.573 49 I N 0.631 121.285 120.570 0.140 0.000 3.074 49 I HA 0.400 4.570 4.170 -0.001 0.000 0.310 49 I C -1.433 174.786 176.117 0.169 0.000 1.153 49 I CA -1.445 59.955 61.300 0.167 0.000 0.993 49 I CB 2.380 40.522 38.000 0.236 0.000 1.237 49 I HN 0.247 nan 8.210 nan 0.000 0.443 50 L N 4.501 125.815 121.223 0.152 0.000 2.333 50 L HA 0.678 5.018 4.340 -0.001 0.000 0.280 50 L C -1.644 175.286 176.870 0.101 0.000 1.004 50 L CA -0.276 54.610 54.840 0.076 0.000 0.820 50 L CB 1.521 43.618 42.059 0.063 0.000 1.247 50 L HN 0.651 nan 8.230 nan 0.000 0.416 51 L N 6.529 127.786 121.223 0.056 0.000 2.329 51 L HA 0.684 5.024 4.340 -0.001 0.000 0.279 51 L C -0.751 176.019 176.870 -0.166 0.000 1.014 51 L CA -0.824 54.070 54.840 0.091 0.000 0.814 51 L CB 1.789 44.002 42.059 0.256 0.000 1.257 51 L HN 0.649 nan 8.230 nan 0.000 0.424 52 L N 0.800 121.793 121.223 -0.383 0.000 2.540 52 L HA 1.048 5.388 4.340 -0.001 0.000 0.256 52 L C -0.807 175.471 176.870 -0.987 0.000 1.001 52 L CA -0.253 54.113 54.840 -0.790 0.000 0.843 52 L CB 1.534 43.356 42.059 -0.394 0.000 1.436 52 L HN 0.657 nan 8.230 nan 0.000 0.410 53 G N 0.959 108.957 108.800 -1.337 0.000 2.451 53 G HA2 0.481 4.441 3.960 -0.001 0.000 0.292 53 G HA3 0.481 4.441 3.960 -0.001 0.000 0.292 53 G C -2.106 172.451 174.900 -0.572 0.000 1.427 53 G CA -0.594 44.050 45.100 -0.760 0.000 0.792 53 G HN 0.794 nan 8.290 nan 0.000 0.498 54 Q N -1.338 118.376 119.800 -0.143 0.000 2.416 54 Q HA 0.737 5.076 4.340 -0.001 0.000 0.279 54 Q C -1.096 174.905 176.000 0.002 0.000 1.101 54 Q CA -1.084 54.666 55.803 -0.089 0.000 0.830 54 Q CB 3.187 31.808 28.738 -0.195 0.000 1.402 54 Q HN 0.396 nan 8.270 nan 0.000 0.445 55 V N 1.433 121.263 119.914 -0.141 0.000 2.531 55 V HA 0.435 4.555 4.120 -0.001 0.000 0.301 55 V C -1.421 174.497 176.094 -0.293 0.000 1.034 55 V CA -0.805 61.466 62.300 -0.048 0.000 0.865 55 V CB 0.793 32.668 31.823 0.087 0.000 0.995 55 V HN 0.610 nan 8.190 nan 0.000 0.424 56 Y N 2.261 122.602 120.300 0.069 0.000 2.446 56 Y HA 0.593 5.143 4.550 -0.001 0.000 0.338 56 Y C 0.385 176.315 175.900 0.049 0.000 1.055 56 Y CA -0.981 57.149 58.100 0.051 0.000 1.101 56 Y CB 1.486 39.954 38.460 0.014 0.000 1.221 56 Y HN 0.828 nan 8.280 nan 0.000 0.460 57 D N -0.263 120.244 120.400 0.178 0.000 2.506 57 D HA 0.216 4.856 4.640 -0.001 0.000 0.272 57 D C 1.343 177.690 176.300 0.078 0.000 1.214 57 D CA -0.518 53.548 54.000 0.110 0.000 1.067 57 D CB 0.463 41.323 40.800 0.100 0.000 1.117 57 D HN 0.651 nan 8.370 nan 0.000 0.578 58 G N -1.098 107.729 108.800 0.044 0.000 2.559 58 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 58 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 58 G C 0.911 175.791 174.900 -0.032 0.000 1.126 58 G CA 0.119 45.227 45.100 0.014 0.000 0.778 58 G HN 0.465 nan 8.290 nan 0.000 0.543 59 N N 0.174 118.827 118.700 -0.077 0.000 2.299 59 N HA 0.105 4.844 4.740 -0.001 0.000 0.187 59 N C 1.640 176.911 175.510 -0.399 0.000 1.099 59 N CA 0.838 53.754 53.050 -0.224 0.000 0.867 59 N CB 0.652 39.002 38.487 -0.229 0.000 0.974 59 N HN 0.362 nan 8.380 nan 0.000 0.477 60 G N 0.697 109.373 108.800 -0.208 0.000 2.141 60 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.242 60 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.242 60 G C -0.383 174.556 174.900 0.065 0.000 0.982 60 G CA -0.093 44.954 45.100 -0.089 0.000 0.662 60 G HN 0.525 nan 8.290 nan 0.000 0.527 61 H N -0.681 118.506 119.070 0.195 0.000 2.481 61 H HA 0.621 5.177 4.556 -0.001 0.000 0.339 61 H C 0.917 176.308 175.328 0.105 0.000 1.131 61 H CA -0.948 55.191 56.048 0.152 0.000 1.301 61 H CB 1.206 31.019 29.762 0.085 0.000 1.476 61 H HN 0.179 nan 8.280 nan 0.000 0.529 62 L N 2.255 123.563 121.223 0.141 0.000 2.456 62 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 62 L C -0.326 176.549 176.870 0.010 0.000 1.189 62 L CA -0.340 54.449 54.840 -0.085 0.000 0.846 62 L CB 0.564 42.573 42.059 -0.084 0.000 1.111 62 L HN 0.392 nan 8.230 nan 0.000 0.475 63 V N 4.953 124.852 119.914 -0.025 0.000 2.304 63 V HA 0.209 4.329 4.120 -0.001 0.000 0.269 63 V C 0.878 177.027 176.094 0.093 0.000 1.036 63 V CA -0.284 62.049 62.300 0.054 0.000 0.840 63 V CB 0.758 32.615 31.823 0.058 0.000 1.036 63 V HN 0.716 nan 8.190 nan 0.000 0.466 64 R N 1.956 122.537 120.500 0.136 0.000 2.317 64 R HA 0.097 4.436 4.340 -0.001 0.000 0.208 64 R C 0.234 176.747 176.300 0.355 0.000 0.914 64 R CA 0.329 56.556 56.100 0.212 0.000 1.060 64 R CB 0.197 30.629 30.300 0.220 0.000 1.015 64 R HN 0.813 nan 8.270 nan 0.000 0.498 65 D N -0.466 120.132 120.400 0.331 0.000 2.501 65 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 65 D C 0.048 176.567 176.300 0.365 0.000 1.202 65 D CA -0.391 53.893 54.000 0.473 0.000 0.829 65 D CB 0.145 41.156 40.800 0.352 0.000 1.023 65 D HN -0.036 nan 8.370 nan 0.000 0.499 66 S N -0.075 115.799 115.700 0.291 0.000 2.580 66 S HA 0.507 4.977 4.470 -0.001 0.000 0.274 66 S C -0.363 174.425 174.600 0.313 0.000 1.329 66 S CA -0.845 57.501 58.200 0.243 0.000 1.036 66 S CB 0.794 64.090 63.200 0.160 0.000 0.919 66 S HN 0.236 nan 8.310 nan 0.000 0.515 67 F N 2.307 122.328 119.950 0.118 0.000 2.529 67 F HA 0.743 5.270 4.527 -0.001 0.000 0.320 67 F C -1.857 174.013 175.800 0.116 0.000 1.118 67 F CA -1.204 56.860 58.000 0.106 0.000 0.915 67 F CB 1.192 40.220 39.000 0.047 0.000 1.161 67 F HN 0.554 nan 8.300 nan 0.000 0.445 68 L N 4.765 125.528 121.223 -0.766 0.000 2.370 68 L HA 0.574 4.913 4.340 -0.001 0.000 0.266 68 L C -1.029 175.341 176.870 -0.833 0.000 1.002 68 L CA -0.598 53.854 54.840 -0.646 0.000 0.818 68 L CB 2.281 43.941 42.059 -0.665 0.000 1.325 68 L HN 0.561 nan 8.230 nan 0.000 0.418 69 E N 1.421 121.358 120.200 -0.437 0.000 2.248 69 E HA 0.708 5.058 4.350 -0.001 0.000 0.267 69 E C -1.287 175.194 176.600 -0.197 0.000 0.877 69 E CA -0.868 55.335 56.400 -0.328 0.000 0.759 69 E CB 3.111 32.824 29.700 0.020 0.000 1.182 69 E HN 0.421 nan 8.360 nan 0.000 0.418 70 V N -0.446 119.293 119.914 -0.292 0.000 2.864 70 V HA 0.688 4.808 4.120 -0.001 0.000 0.314 70 V C -1.147 175.050 176.094 0.170 0.000 1.073 70 V CA -0.791 61.462 62.300 -0.079 0.000 0.956 70 V CB 2.332 34.052 31.823 -0.171 0.000 1.023 70 V HN 0.839 nan 8.190 nan 0.000 0.435 71 W N 5.213 126.560 121.300 0.077 0.000 3.132 71 W HA 0.653 5.313 4.660 -0.000 0.000 0.337 71 W C -1.549 175.122 176.519 0.254 0.000 1.082 71 W CA -0.403 57.084 57.345 0.236 0.000 1.242 71 W CB 2.066 31.702 29.460 0.293 0.000 1.354 71 W HN 1.054 nan 8.180 nan 0.000 0.461 72 Q N 3.760 123.452 119.800 -0.180 0.000 2.482 72 Q HA 0.777 5.116 4.340 -0.001 0.000 0.286 72 Q C -1.474 174.088 176.000 -0.729 0.000 1.007 72 Q CA -0.956 54.653 55.803 -0.323 0.000 0.801 72 Q CB 1.983 30.620 28.738 -0.168 0.000 1.455 72 Q HN 0.369 nan 8.270 nan 0.000 0.398 73 A N 1.199 123.390 122.820 -1.047 0.000 2.287 73 A HA 0.494 4.814 4.320 -0.001 0.000 0.273 73 A C -0.342 176.909 177.584 -0.556 0.000 1.091 73 A CA 0.010 51.401 52.037 -1.077 0.000 0.817 73 A CB 0.120 18.496 19.000 -1.039 0.000 1.069 73 A HN 0.876 nan 8.150 nan 0.000 0.492 74 D N -0.012 120.065 120.400 -0.539 0.000 2.414 74 D HA 0.363 5.003 4.640 -0.001 0.000 0.259 74 D C 1.064 176.990 176.300 -0.625 0.000 1.269 74 D CA 0.184 53.646 54.000 -0.896 0.000 1.028 74 D CB 0.230 40.573 40.800 -0.762 0.000 1.093 74 D HN 0.456 nan 8.370 nan 0.000 0.545 75 A N -0.481 121.975 122.820 -0.606 0.000 2.125 75 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 75 A C 1.354 178.764 177.584 -0.291 0.000 1.156 75 A CA 0.876 52.673 52.037 -0.400 0.000 0.671 75 A CB -0.699 18.087 19.000 -0.356 0.000 0.794 75 A HN 0.500 nan 8.150 nan 0.000 0.459 76 N N -0.540 117.993 118.700 -0.278 0.000 2.270 76 N HA 0.191 4.931 4.740 -0.001 0.000 0.198 76 N C 0.904 176.300 175.510 -0.189 0.000 1.117 76 N CA 0.851 53.785 53.050 -0.194 0.000 0.845 76 N CB 0.338 38.734 38.487 -0.151 0.000 0.980 76 N HN 0.557 nan 8.380 nan 0.000 0.486 77 G N 1.075 109.722 108.800 -0.256 0.000 2.256 77 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.272 77 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.272 77 G C -0.311 174.442 174.900 -0.245 0.000 1.076 77 G CA 0.001 44.945 45.100 -0.259 0.000 0.882 77 G HN 0.403 nan 8.290 nan 0.000 0.497 78 E N -0.884 119.138 120.200 -0.297 0.000 2.248 78 E HA 0.605 4.955 4.350 -0.001 0.000 0.267 78 E C -0.732 175.702 176.600 -0.276 0.000 0.877 78 E CA -1.009 55.275 56.400 -0.194 0.000 0.759 78 E CB 1.113 30.747 29.700 -0.109 0.000 1.182 78 E HN 0.225 nan 8.360 nan 0.000 0.418 79 Y N 2.479 122.728 120.300 -0.086 0.000 2.383 79 Y HA 0.159 4.709 4.550 -0.000 0.000 0.344 79 Y C 0.018 175.913 175.900 -0.008 0.000 0.986 79 Y CA -0.462 57.548 58.100 -0.150 0.000 1.175 79 Y CB 1.066 39.460 38.460 -0.110 0.000 1.152 79 Y HN 0.251 nan 8.280 nan 0.000 0.511 80 Q N 4.234 124.101 119.800 0.112 0.000 2.456 80 Q HA 0.074 4.413 4.340 -0.001 0.000 0.234 80 Q C 0.344 176.519 176.000 0.292 0.000 1.061 80 Q CA -0.233 55.675 55.803 0.174 0.000 0.896 80 Q CB 0.864 29.696 28.738 0.157 0.000 1.233 80 Q HN 0.825 nan 8.270 nan 0.000 0.506 81 D N 0.702 121.330 120.400 0.381 0.000 2.213 81 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 81 D C 0.274 176.753 176.300 0.300 0.000 0.961 81 D CA 0.154 54.437 54.000 0.471 0.000 0.853 81 D CB 0.207 41.231 40.800 0.374 0.000 0.967 81 D HN 0.304 nan 8.370 nan 0.000 0.496 82 A N 0.784 123.729 122.820 0.208 0.000 2.655 82 A HA 0.129 4.448 4.320 -0.001 0.000 0.297 82 A C -0.723 176.958 177.584 0.161 0.000 1.461 82 A CA -0.429 51.702 52.037 0.156 0.000 1.146 82 A CB -1.337 17.725 19.000 0.104 0.000 1.108 82 A HN 0.285 nan 8.150 nan 0.000 0.550 83 Y N 3.445 123.803 120.300 0.097 0.000 2.544 83 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 83 Y C 0.298 176.242 175.900 0.073 0.000 1.136 83 Y CA 0.906 59.066 58.100 0.099 0.000 1.417 83 Y CB 0.291 38.816 38.460 0.108 0.000 1.229 83 Y HN 0.714 nan 8.280 nan 0.000 0.532 84 N N 5.599 124.116 118.700 -0.305 0.000 2.406 84 N HA 0.130 4.870 4.740 -0.001 0.000 0.283 84 N C -0.256 175.102 175.510 -0.253 0.000 1.074 84 N CA -0.494 52.474 53.050 -0.136 0.000 0.916 84 N CB 1.293 39.752 38.487 -0.047 0.000 1.639 84 N HN 0.823 nan 8.380 nan 0.000 0.485 85 L N 1.842 123.009 121.223 -0.094 0.000 2.362 85 L HA 0.015 4.355 4.340 -0.001 0.000 0.219 85 L C 1.564 178.408 176.870 -0.043 0.000 1.134 85 L CA 0.968 55.775 54.840 -0.055 0.000 0.807 85 L CB 0.074 42.166 42.059 0.057 0.000 0.927 85 L HN 0.605 nan 8.230 nan 0.000 0.447 86 E N -0.408 119.770 120.200 -0.035 0.000 2.299 86 E HA -0.036 4.314 4.350 -0.001 0.000 0.193 86 E C 0.305 176.890 176.600 -0.024 0.000 0.998 86 E CA -0.159 56.231 56.400 -0.016 0.000 0.851 86 E CB 0.224 29.923 29.700 -0.002 0.000 0.795 86 E HN 0.457 nan 8.360 nan 0.000 0.492 87 N N 0.318 118.984 118.700 -0.057 0.000 2.416 87 N HA -0.016 4.723 4.740 -0.001 0.000 0.246 87 N C 0.501 176.003 175.510 -0.014 0.000 1.260 87 N CA 0.321 53.347 53.050 -0.040 0.000 0.897 87 N CB 0.857 39.296 38.487 -0.080 0.000 1.110 87 N HN 0.021 nan 8.380 nan 0.000 0.439 88 A N 0.657 123.500 122.820 0.038 0.000 2.016 88 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 88 A C 0.266 177.938 177.584 0.147 0.000 1.162 88 A CA 0.903 52.990 52.037 0.083 0.000 0.662 88 A CB -0.132 18.924 19.000 0.092 0.000 0.812 88 A HN 0.560 nan 8.150 nan 0.000 0.450 89 F N -0.115 119.809 119.950 -0.043 0.000 2.581 89 F HA 0.548 5.074 4.527 -0.000 0.000 0.311 89 F C -1.592 174.163 175.800 -0.075 0.000 1.113 89 F CA -1.380 56.583 58.000 -0.062 0.000 0.935 89 F CB 1.508 40.458 39.000 -0.083 0.000 1.232 89 F HN -0.058 nan 8.300 nan 0.000 0.445 90 N N 3.028 121.063 118.700 -1.110 0.000 2.258 90 N HA 0.236 4.976 4.740 -0.001 0.000 0.299 90 N C -0.153 174.710 175.510 -1.079 0.000 1.047 90 N CA -0.432 52.160 53.050 -0.762 0.000 0.814 90 N CB 2.235 40.423 38.487 -0.499 0.000 1.413 90 N HN 0.568 nan 8.380 nan 0.000 0.478 91 S N 0.532 115.969 115.700 -0.438 0.000 2.461 91 S HA 0.059 4.528 4.470 -0.001 0.000 0.228 91 S C 0.286 174.948 174.600 0.103 0.000 1.005 91 S CA 0.542 58.572 58.200 -0.283 0.000 0.942 91 S CB -0.049 62.847 63.200 -0.506 0.000 0.776 91 S HN 0.532 nan 8.310 nan 0.000 0.514 92 F N 0.926 121.047 119.950 0.285 0.000 2.480 92 F HA 0.682 5.209 4.527 -0.001 0.000 0.329 92 F C 0.252 176.210 175.800 0.263 0.000 1.091 92 F CA -0.462 57.794 58.000 0.428 0.000 0.972 92 F CB 1.352 40.656 39.000 0.506 0.000 1.150 92 F HN 0.010 nan 8.300 nan 0.000 0.467 93 G N 4.595 112.949 108.800 -0.742 0.000 2.684 93 G HA2 0.629 4.589 3.960 -0.001 0.000 0.290 93 G HA3 0.629 4.589 3.960 -0.001 0.000 0.290 93 G C -1.963 172.458 174.900 -0.797 0.000 1.425 93 G CA -1.133 43.639 45.100 -0.547 0.000 0.822 93 G HN 0.647 nan 8.290 nan 0.000 0.482 94 R N -0.452 119.747 120.500 -0.501 0.000 2.744 94 R HA 0.821 5.161 4.340 -0.001 0.000 0.279 94 R C -1.171 174.657 176.300 -0.787 0.000 0.977 94 R CA -0.741 55.072 56.100 -0.478 0.000 0.906 94 R CB 2.331 32.641 30.300 0.016 0.000 1.197 94 R HN 0.613 nan 8.270 nan 0.000 0.463 95 T N -0.391 113.686 114.554 -0.795 0.000 2.762 95 T HA 0.806 5.155 4.350 -0.001 0.000 0.301 95 T C -1.827 172.691 174.700 -0.304 0.000 1.299 95 T CA -0.366 61.219 62.100 -0.858 0.000 1.005 95 T CB 1.974 70.515 68.868 -0.545 0.000 1.377 95 T HN 0.755 nan 8.240 nan 0.000 0.504 96 A N 1.046 123.889 122.820 0.038 0.000 2.612 96 A HA 0.745 5.065 4.320 -0.001 0.000 0.293 96 A C -0.269 177.482 177.584 0.279 0.000 1.075 96 A CA -0.389 51.823 52.037 0.292 0.000 0.680 96 A CB 1.071 20.447 19.000 0.627 0.000 1.279 96 A HN 1.161 nan 8.150 nan 0.000 0.411 97 T N -0.193 114.517 114.554 0.260 0.000 2.845 97 T HA 0.562 4.912 4.350 -0.001 0.000 0.288 97 T C 0.505 175.231 174.700 0.043 0.000 0.980 97 T CA 0.310 62.533 62.100 0.206 0.000 1.071 97 T CB 0.573 69.580 68.868 0.232 0.000 0.941 97 T HN 1.605 nan 8.240 nan 0.000 0.487 98 T N 1.419 115.982 114.554 0.014 0.000 2.934 98 T HA 0.125 4.474 4.350 -0.001 0.000 0.306 98 T C 0.668 175.367 174.700 -0.001 0.000 1.042 98 T CA -0.583 61.471 62.100 -0.077 0.000 1.145 98 T CB -0.158 68.707 68.868 -0.004 0.000 0.982 98 T HN 0.438 nan 8.240 nan 0.000 0.544 99 F N 1.572 121.543 119.950 0.036 0.000 2.451 99 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 99 F C 1.996 177.813 175.800 0.028 0.000 1.101 99 F CA 0.447 58.463 58.000 0.026 0.000 1.436 99 F CB -0.625 38.376 39.000 0.003 0.000 1.074 99 F HN 0.725 nan 8.300 nan 0.000 0.553 100 D N -0.035 120.466 120.400 0.168 0.000 2.634 100 D HA 0.075 4.715 4.640 -0.001 0.000 0.262 100 D C 2.164 178.509 176.300 0.075 0.000 1.354 100 D CA 0.834 54.899 54.000 0.108 0.000 1.028 100 D CB -0.985 39.865 40.800 0.082 0.000 1.061 100 D HN 0.089 nan 8.370 nan 0.000 0.387 101 A N 0.240 123.092 122.820 0.053 0.000 2.015 101 A HA 0.293 4.613 4.320 -0.001 0.000 0.219 101 A C 1.918 179.518 177.584 0.027 0.000 1.163 101 A CA 1.863 53.921 52.037 0.035 0.000 0.646 101 A CB -1.103 17.910 19.000 0.023 0.000 0.806 101 A HN 0.869 nan 8.150 nan 0.000 0.448 102 G N -0.615 108.210 108.800 0.041 0.000 2.272 102 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.280 102 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.280 102 G C -0.163 174.749 174.900 0.020 0.000 1.067 102 G CA 0.596 45.722 45.100 0.045 0.000 0.902 102 G HN 0.824 nan 8.290 nan 0.000 0.500 103 E N -0.092 120.117 120.200 0.014 0.000 2.238 103 E HA 0.636 4.986 4.350 -0.001 0.000 0.267 103 E C 0.588 177.203 176.600 0.025 0.000 0.887 103 E CA -1.447 54.920 56.400 -0.054 0.000 0.769 103 E CB 1.224 30.863 29.700 -0.101 0.000 1.187 103 E HN 0.437 nan 8.360 nan 0.000 0.416 104 W N 2.716 124.013 121.300 -0.004 0.000 2.578 104 W HA 0.683 5.343 4.660 -0.000 0.000 0.353 104 W C -0.970 175.520 176.519 -0.047 0.000 1.088 104 W CA -0.864 56.466 57.345 -0.026 0.000 1.235 104 W CB 0.825 30.261 29.460 -0.041 0.000 1.362 104 W HN 0.566 nan 8.180 nan 0.000 0.592 105 T N -0.101 114.595 114.554 0.235 0.000 2.883 105 T HA 0.717 5.066 4.350 -0.001 0.000 0.301 105 T C -1.855 172.871 174.700 0.043 0.000 1.158 105 T CA -0.780 61.336 62.100 0.026 0.000 1.007 105 T CB 2.248 71.061 68.868 -0.091 0.000 1.186 105 T HN 0.537 nan 8.240 nan 0.000 0.499 106 L N 1.428 122.578 121.223 -0.122 0.000 2.513 106 L HA 0.515 4.854 4.340 -0.001 0.000 0.261 106 L C -1.505 175.152 176.870 -0.354 0.000 0.945 106 L CA -0.434 54.306 54.840 -0.168 0.000 0.848 106 L CB 2.175 44.278 42.059 0.074 0.000 1.334 106 L HN 0.892 nan 8.230 nan 0.000 0.407 107 H N 3.067 122.171 119.070 0.057 0.000 2.595 107 H HA 0.646 5.202 4.556 -0.001 0.000 0.313 107 H C -0.555 174.822 175.328 0.081 0.000 1.023 107 H CA -0.254 55.844 56.048 0.085 0.000 1.218 107 H CB 1.883 31.698 29.762 0.089 0.000 1.403 107 H HN 0.635 nan 8.280 nan 0.000 0.477 108 T N 1.541 116.190 114.554 0.158 0.000 2.626 108 T HA 0.467 4.817 4.350 -0.001 0.000 0.299 108 T C -1.013 173.695 174.700 0.013 0.000 1.181 108 T CA -0.420 61.758 62.100 0.130 0.000 1.053 108 T CB 1.151 70.095 68.868 0.127 0.000 1.566 108 T HN 0.374 nan 8.240 nan 0.000 0.486 109 V N 0.298 120.177 119.914 -0.058 0.000 2.960 109 V HA 0.766 4.885 4.120 -0.001 0.000 0.315 109 V C -0.295 175.671 176.094 -0.214 0.000 1.087 109 V CA -1.118 61.030 62.300 -0.253 0.000 0.982 109 V CB 1.493 33.026 31.823 -0.483 0.000 1.039 109 V HN 0.965 nan 8.190 nan 0.000 0.437 110 K N 3.993 124.228 120.400 -0.275 0.000 2.416 110 K HA 0.344 4.664 4.320 -0.001 0.000 0.283 110 K C -2.304 174.077 176.600 -0.365 0.000 1.037 110 K CA -1.265 54.778 56.287 -0.407 0.000 0.995 110 K CB 0.602 32.799 32.500 -0.505 0.000 0.938 110 K HN 0.706 nan 8.250 nan 0.000 0.475 111 P HA 0.082 nan 4.420 nan 0.000 0.275 111 P C -0.229 176.889 177.300 -0.303 0.000 1.228 111 P CA -0.350 62.555 63.100 -0.324 0.000 0.786 111 P CB 1.122 32.645 31.700 -0.296 0.000 0.927 112 G N 1.387 109.996 108.800 -0.318 0.000 2.562 112 G HA2 0.371 4.330 3.960 -0.001 0.000 0.275 112 G HA3 0.371 4.330 3.960 -0.001 0.000 0.275 112 G C -0.479 174.298 174.900 -0.205 0.000 1.196 112 G CA -0.588 44.368 45.100 -0.241 0.000 0.908 112 G HN 0.361 nan 8.290 nan 0.000 0.524 113 V N 0.226 120.064 119.914 -0.127 0.000 2.614 113 V HA 0.375 4.495 4.120 -0.001 0.000 0.291 113 V C 0.637 176.700 176.094 -0.051 0.000 1.049 113 V CA -0.198 62.065 62.300 -0.062 0.000 1.038 113 V CB 0.873 32.681 31.823 -0.024 0.000 0.980 113 V HN 0.721 nan 8.190 nan 0.000 0.481 114 V N 2.429 122.346 119.914 0.006 0.000 2.914 114 V HA 0.725 4.845 4.120 -0.001 0.000 0.314 114 V C -0.463 175.677 176.094 0.076 0.000 1.084 114 V CA -1.095 61.235 62.300 0.049 0.000 0.963 114 V CB 2.248 34.134 31.823 0.105 0.000 1.025 114 V HN 0.698 nan 8.190 nan 0.000 0.432 115 N N 3.011 121.746 118.700 0.060 0.000 2.508 115 N HA 0.408 5.147 4.740 -0.001 0.000 0.285 115 N C -0.182 175.354 175.510 0.043 0.000 1.144 115 N CA -0.374 52.703 53.050 0.044 0.000 0.978 115 N CB 1.178 39.682 38.487 0.029 0.000 1.180 115 N HN 1.046 nan 8.380 nan 0.000 0.484 116 N N -0.259 118.454 118.700 0.022 0.000 2.366 116 N HA 0.221 4.960 4.740 -0.001 0.000 0.277 116 N C 0.765 176.275 175.510 0.000 0.000 1.275 116 N CA -0.285 52.765 53.050 0.000 0.000 0.964 116 N CB -0.165 38.310 38.487 -0.019 0.000 1.167 116 N HN 0.406 nan 8.380 nan 0.000 0.568 117 A N -0.670 122.143 122.820 -0.012 0.000 1.933 117 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 117 A C 2.048 179.630 177.584 -0.003 0.000 1.175 117 A CA 2.128 54.160 52.037 -0.008 0.000 0.628 117 A CB -1.442 17.549 19.000 -0.015 0.000 0.814 117 A HN 0.881 nan 8.150 nan 0.000 0.444 118 A N -2.073 120.745 122.820 -0.004 0.000 2.206 118 A HA 0.396 4.715 4.320 -0.001 0.000 0.211 118 A C 1.806 179.392 177.584 0.002 0.000 1.158 118 A CA 1.287 53.323 52.037 -0.001 0.000 0.761 118 A CB -0.825 18.174 19.000 -0.003 0.000 0.801 118 A HN 1.899 nan 8.150 nan 0.000 0.473 119 G N -1.913 106.889 108.800 0.005 0.000 2.157 119 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.239 119 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.239 119 G C 0.078 174.984 174.900 0.009 0.000 0.982 119 G CA 0.035 45.140 45.100 0.008 0.000 0.650 119 G HN 0.804 nan 8.290 nan 0.000 0.527 120 V N 2.712 122.631 119.914 0.008 0.000 2.432 120 V HA 0.484 4.603 4.120 -0.001 0.000 0.275 120 V C -1.400 174.706 176.094 0.019 0.000 1.043 120 V CA -1.598 60.708 62.300 0.010 0.000 0.925 120 V CB 1.474 33.300 31.823 0.005 0.000 0.985 120 V HN 0.209 nan 8.190 nan 0.000 0.466 121 P HA 0.226 nan 4.420 nan 0.000 0.271 121 P C -0.642 176.691 177.300 0.054 0.000 1.216 121 P CA -0.111 63.011 63.100 0.037 0.000 0.771 121 P CB 0.692 32.409 31.700 0.029 0.000 0.864 122 M N 2.000 121.652 119.600 0.086 0.000 2.409 122 M HA 0.499 4.978 4.480 -0.001 0.000 0.329 122 M C 0.753 177.169 176.300 0.193 0.000 1.180 122 M CA -0.798 54.578 55.300 0.127 0.000 1.053 122 M CB 1.517 34.185 32.600 0.113 0.000 1.586 122 M HN 0.322 nan 8.290 nan 0.000 0.461 123 A N 2.491 125.473 122.820 0.269 0.000 2.425 123 A HA 0.452 4.771 4.320 -0.001 0.000 0.242 123 A C -2.436 175.350 177.584 0.337 0.000 1.077 123 A CA -1.235 50.981 52.037 0.298 0.000 0.781 123 A CB -0.757 18.458 19.000 0.358 0.000 1.020 123 A HN 0.446 nan 8.150 nan 0.000 0.494 124 P HA 0.107 nan 4.420 nan 0.000 0.262 124 P C -0.591 176.736 177.300 0.045 0.000 1.182 124 P CA 1.069 64.217 63.100 0.080 0.000 0.761 124 P CB 0.194 31.935 31.700 0.068 0.000 0.795 125 H N 1.746 120.706 119.070 -0.182 0.000 3.017 125 H HA 0.546 5.102 4.556 -0.001 0.000 0.346 125 H C -1.367 173.789 175.328 -0.286 0.000 1.286 125 H CA -1.050 54.697 56.048 -0.502 0.000 1.120 125 H CB 0.785 29.978 29.762 -0.947 0.000 1.860 125 H HN 0.152 nan 8.280 nan 0.000 0.542 126 I N 2.035 122.423 120.570 -0.304 0.000 2.406 126 I HA 0.178 4.347 4.170 -0.001 0.000 0.290 126 I C -0.382 175.716 176.117 -0.032 0.000 0.999 126 I CA -0.844 60.358 61.300 -0.164 0.000 1.124 126 I CB 1.670 39.563 38.000 -0.178 0.000 1.289 126 I HN 0.374 nan 8.210 nan 0.000 0.441 127 N N 7.549 126.325 118.700 0.127 0.000 2.444 127 N HA 0.493 5.233 4.740 -0.001 0.000 0.271 127 N C -0.729 174.892 175.510 0.185 0.000 1.069 127 N CA -0.051 53.131 53.050 0.220 0.000 0.965 127 N CB 1.925 40.621 38.487 0.348 0.000 1.092 127 N HN 0.437 nan 8.380 nan 0.000 0.476 128 I N 0.776 121.458 120.570 0.187 0.000 2.569 128 I HA 0.219 4.389 4.170 -0.001 0.000 0.296 128 I C -0.110 176.118 176.117 0.185 0.000 1.028 128 I CA -0.599 60.772 61.300 0.118 0.000 1.082 128 I CB 1.890 39.920 38.000 0.050 0.000 1.264 128 I HN 0.217 nan 8.210 nan 0.000 0.429 129 S N 5.837 121.587 115.700 0.082 0.000 2.552 129 S HA 0.519 4.989 4.470 -0.001 0.000 0.314 129 S C -0.805 173.664 174.600 -0.219 0.000 1.099 129 S CA -0.430 57.743 58.200 -0.045 0.000 1.070 129 S CB 1.445 64.670 63.200 0.042 0.000 0.998 129 S HN 0.378 nan 8.310 nan 0.000 0.474 130 L N 4.837 125.860 121.223 -0.333 0.000 2.287 130 L HA 0.728 5.067 4.340 -0.001 0.000 0.287 130 L C -1.670 174.969 176.870 -0.386 0.000 1.022 130 L CA -0.081 54.612 54.840 -0.246 0.000 0.814 130 L CB 0.038 42.027 42.059 -0.116 0.000 1.217 130 L HN 0.480 nan 8.230 nan 0.000 0.420 131 F N 4.220 124.200 119.950 0.051 0.000 2.538 131 F HA 0.945 5.472 4.527 -0.001 0.000 0.325 131 F C 0.331 176.187 175.800 0.093 0.000 1.066 131 F CA -0.130 57.933 58.000 0.105 0.000 0.946 131 F CB 2.007 41.138 39.000 0.218 0.000 1.199 131 F HN 0.736 nan 8.300 nan 0.000 0.473 132 A N 1.413 124.374 122.820 0.234 0.000 2.517 132 A HA 0.467 4.787 4.320 -0.001 0.000 0.296 132 A C -1.124 176.499 177.584 0.065 0.000 0.983 132 A CA -1.126 50.992 52.037 0.135 0.000 0.634 132 A CB 0.830 19.901 19.000 0.118 0.000 1.341 132 A HN 0.876 nan 8.150 nan 0.000 0.438 133 R N 0.565 121.082 120.500 0.029 0.000 2.585 133 R HA 0.392 4.731 4.340 -0.001 0.000 0.275 133 R C 1.056 177.356 176.300 -0.001 0.000 1.018 133 R CA 1.651 57.744 56.100 -0.012 0.000 1.072 133 R CB 0.058 30.330 30.300 -0.048 0.000 0.953 133 R HN 2.610 nan 8.270 nan 0.000 0.419 134 G N 3.569 112.363 108.800 -0.010 0.000 2.176 134 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 134 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 134 G C 0.116 175.004 174.900 -0.020 0.000 0.979 134 G CA 0.236 45.329 45.100 -0.012 0.000 0.641 134 G HN 0.592 nan 8.290 nan 0.000 0.530 135 I N 1.766 122.326 120.570 -0.016 0.000 2.371 135 I HA 0.245 4.414 4.170 -0.001 0.000 0.282 135 I C 0.961 177.068 176.117 -0.017 0.000 1.031 135 I CA -0.970 60.306 61.300 -0.040 0.000 1.180 135 I CB 1.106 39.071 38.000 -0.059 0.000 1.336 135 I HN -0.073 nan 8.210 nan 0.000 0.467 136 N N 5.024 123.704 118.700 -0.033 0.000 2.120 136 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 136 N C 0.339 175.846 175.510 -0.005 0.000 1.024 136 N CA 1.376 54.416 53.050 -0.016 0.000 0.852 136 N CB 0.582 39.051 38.487 -0.029 0.000 1.003 136 N HN 0.529 nan 8.380 nan 0.000 0.424 137 I N 1.475 122.011 120.570 -0.056 0.000 2.534 137 I HA 0.076 4.246 4.170 -0.001 0.000 0.288 137 I C -0.315 175.669 176.117 -0.222 0.000 1.077 137 I CA -0.903 60.344 61.300 -0.087 0.000 1.051 137 I CB 1.334 39.252 38.000 -0.136 0.000 1.234 137 I HN 0.145 nan 8.210 nan 0.000 0.425 138 H N 6.673 125.554 119.070 -0.315 0.000 2.998 138 H HA 0.127 4.683 4.556 -0.001 0.000 0.353 138 H C -1.352 173.587 175.328 -0.648 0.000 1.099 138 H CA -0.060 55.597 56.048 -0.651 0.000 1.393 138 H CB 0.345 29.331 29.762 -1.294 0.000 1.343 138 H HN 0.489 nan 8.280 nan 0.000 0.609 139 L N 3.139 123.998 121.223 -0.607 0.000 2.309 139 L HA 0.249 4.589 4.340 -0.001 0.000 0.282 139 L C 0.306 176.966 176.870 -0.351 0.000 1.036 139 L CA -0.664 53.825 54.840 -0.585 0.000 0.806 139 L CB 1.104 42.625 42.059 -0.897 0.000 1.220 139 L HN 0.572 nan 8.230 nan 0.000 0.429 140 H N 1.453 120.556 119.070 0.054 0.000 2.476 140 H HA 0.477 5.032 4.556 -0.001 0.000 0.328 140 H C -0.401 175.227 175.328 0.500 0.000 1.073 140 H CA -0.159 56.062 56.048 0.288 0.000 1.229 140 H CB 2.224 32.191 29.762 0.343 0.000 1.432 140 H HN 0.529 nan 8.280 nan 0.000 0.477 141 T N 2.347 117.264 114.554 0.606 0.000 2.754 141 T HA 0.544 4.893 4.350 -0.001 0.000 0.296 141 T C -0.887 174.103 174.700 0.482 0.000 1.205 141 T CA -0.765 61.646 62.100 0.517 0.000 1.009 141 T CB 1.892 70.963 68.868 0.338 0.000 1.368 141 T HN 0.617 nan 8.240 nan 0.000 0.509 142 R N 0.944 121.694 120.500 0.417 0.000 2.686 142 R HA 0.615 4.955 4.340 -0.001 0.000 0.283 142 R C -1.350 174.872 176.300 -0.130 0.000 0.978 142 R CA -0.815 55.378 56.100 0.154 0.000 0.897 142 R CB 2.138 32.537 30.300 0.164 0.000 1.192 142 R HN 0.527 nan 8.270 nan 0.000 0.457 143 L N 3.052 123.990 121.223 -0.475 0.000 2.296 143 L HA 0.518 4.858 4.340 -0.001 0.000 0.286 143 L C -1.494 174.861 176.870 -0.857 0.000 1.023 143 L CA -0.555 53.755 54.840 -0.884 0.000 0.812 143 L CB 0.653 42.048 42.059 -1.108 0.000 1.223 143 L HN 0.574 nan 8.230 nan 0.000 0.421 144 Y N 3.479 123.414 120.300 -0.609 0.000 2.549 144 Y HA 0.522 5.071 4.550 -0.001 0.000 0.339 144 Y C -0.631 174.887 175.900 -0.637 0.000 1.053 144 Y CA -0.377 57.433 58.100 -0.483 0.000 1.105 144 Y CB 1.838 40.212 38.460 -0.142 0.000 1.258 144 Y HN 0.365 nan 8.280 nan 0.000 0.478 145 F N 1.219 121.175 119.950 0.011 0.000 2.436 145 F HA 0.207 4.734 4.527 -0.000 0.000 0.340 145 F C 1.056 176.907 175.800 0.086 0.000 1.113 145 F CA -1.117 56.830 58.000 -0.088 0.000 1.022 145 F CB 0.990 39.804 39.000 -0.309 0.000 1.128 145 F HN 0.573 nan 8.300 nan 0.000 0.466 146 D N 0.350 120.943 120.400 0.322 0.000 2.264 146 D HA -0.196 4.444 4.640 -0.001 0.000 0.208 146 D C 0.867 177.298 176.300 0.219 0.000 0.966 146 D CA 1.069 55.213 54.000 0.241 0.000 0.864 146 D CB -0.513 40.412 40.800 0.209 0.000 0.933 146 D HN 0.580 nan 8.370 nan 0.000 0.499 147 D N -0.168 120.398 120.400 0.276 0.000 2.336 147 D HA -0.039 4.601 4.640 -0.001 0.000 0.228 147 D C 0.321 176.705 176.300 0.139 0.000 1.120 147 D CA -0.015 54.096 54.000 0.185 0.000 0.839 147 D CB -0.167 40.747 40.800 0.190 0.000 0.932 147 D HN 0.119 nan 8.370 nan 0.000 0.509 148 E N 0.001 120.296 120.200 0.158 0.000 2.995 148 E HA 0.296 4.646 4.350 -0.001 0.000 0.203 148 E C 1.206 177.870 176.600 0.107 0.000 0.980 148 E CA -0.212 56.264 56.400 0.126 0.000 1.172 148 E CB 0.950 30.755 29.700 0.175 0.000 1.088 148 E HN 0.287 nan 8.360 nan 0.000 0.463 149 A N 0.778 123.651 122.820 0.088 0.000 1.927 149 A HA -0.311 4.009 4.320 -0.001 0.000 0.220 149 A C 2.142 179.751 177.584 0.041 0.000 1.185 149 A CA 1.676 53.749 52.037 0.060 0.000 0.639 149 A CB -0.255 18.775 19.000 0.050 0.000 0.820 149 A HN 0.260 nan 8.150 nan 0.000 0.451 150 Q N -1.129 118.696 119.800 0.041 0.000 2.030 150 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 150 Q C 2.504 178.523 176.000 0.032 0.000 0.986 150 Q CA 1.639 57.459 55.803 0.029 0.000 0.843 150 Q CB -0.361 28.392 28.738 0.025 0.000 0.904 150 Q HN 0.702 nan 8.270 nan 0.000 0.420 151 A N 1.098 123.947 122.820 0.048 0.000 1.902 151 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 151 A C 1.715 179.334 177.584 0.057 0.000 1.181 151 A CA 1.603 53.675 52.037 0.059 0.000 0.623 151 A CB -0.588 18.461 19.000 0.082 0.000 0.818 151 A HN 0.342 nan 8.150 nan 0.000 0.443 152 N N 0.722 119.456 118.700 0.057 0.000 2.104 152 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 152 N C 1.767 177.246 175.510 -0.052 0.000 1.024 152 N CA 1.643 54.688 53.050 -0.008 0.000 0.853 152 N CB -0.605 37.877 38.487 -0.009 0.000 1.008 152 N HN 0.482 nan 8.380 nan 0.000 0.424 153 A N 0.728 123.536 122.820 -0.020 0.000 2.015 153 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 153 A C 1.757 179.328 177.584 -0.021 0.000 1.163 153 A CA 1.205 53.228 52.037 -0.023 0.000 0.646 153 A CB -0.077 18.919 19.000 -0.008 0.000 0.806 153 A HN 0.207 nan 8.150 nan 0.000 0.448 154 K N -1.285 119.110 120.400 -0.009 0.000 2.373 154 K HA 0.134 4.453 4.320 -0.001 0.000 0.202 154 K C -0.115 176.484 176.600 -0.002 0.000 1.025 154 K CA -0.272 56.013 56.287 -0.003 0.000 1.115 154 K CB 0.006 32.510 32.500 0.007 0.000 0.858 154 K HN 0.407 nan 8.250 nan 0.000 0.525 155 C N 3.493 122.785 119.300 -0.012 0.000 2.648 155 C HA 0.118 4.577 4.460 -0.001 0.000 0.415 155 C C -0.969 174.006 174.990 -0.024 0.000 1.366 155 C CA -1.771 57.245 59.018 -0.005 0.000 1.756 155 C CB 0.435 28.164 27.740 -0.017 0.000 2.549 155 C HN 0.304 nan 8.230 nan 0.000 0.597 156 P HA -0.093 nan 4.420 nan 0.000 0.218 156 P C 1.484 178.762 177.300 -0.037 0.000 1.149 156 P CA 1.355 64.441 63.100 -0.022 0.000 0.817 156 P CB 0.007 31.696 31.700 -0.020 0.000 0.785 157 V N -0.407 119.475 119.914 -0.054 0.000 2.346 157 V HA -0.138 3.982 4.120 -0.001 0.000 0.244 157 V C 2.519 178.592 176.094 -0.035 0.000 1.037 157 V CA 1.112 63.363 62.300 -0.081 0.000 1.029 157 V CB -1.248 30.468 31.823 -0.177 0.000 0.663 157 V HN -0.011 nan 8.190 nan 0.000 0.454 158 L N 0.805 121.978 121.223 -0.083 0.000 2.079 158 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 158 L C 2.118 178.955 176.870 -0.054 0.000 1.081 158 L CA 1.791 56.552 54.840 -0.132 0.000 0.752 158 L CB -1.116 40.730 42.059 -0.354 0.000 0.896 158 L HN 0.365 nan 8.230 nan 0.000 0.433 159 N N -0.841 117.832 118.700 -0.044 0.000 2.512 159 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 159 N C 1.702 177.213 175.510 0.001 0.000 1.073 159 N CA 0.634 53.670 53.050 -0.022 0.000 0.911 159 N CB 0.085 38.558 38.487 -0.023 0.000 0.964 159 N HN 0.398 nan 8.380 nan 0.000 0.447 160 L N 0.691 121.926 121.223 0.020 0.000 2.395 160 L HA 0.121 4.460 4.340 -0.001 0.000 0.218 160 L C 0.630 177.537 176.870 0.061 0.000 1.130 160 L CA 0.275 55.141 54.840 0.043 0.000 0.826 160 L CB 0.046 42.138 42.059 0.055 0.000 0.941 160 L HN 0.015 nan 8.230 nan 0.000 0.451 161 I N 0.413 121.020 120.570 0.062 0.000 2.421 161 I HA -0.041 4.129 4.170 -0.001 0.000 0.291 161 I C 1.341 177.468 176.117 0.017 0.000 1.089 161 I CA -0.016 61.312 61.300 0.048 0.000 1.354 161 I CB 0.818 38.842 38.000 0.039 0.000 1.413 161 I HN 0.181 nan 8.210 nan 0.000 0.513 162 E N 4.387 124.596 120.200 0.015 0.000 2.048 162 E HA -0.203 4.147 4.350 -0.001 0.000 0.202 162 E C 0.305 176.903 176.600 -0.003 0.000 1.021 162 E CA 1.170 57.573 56.400 0.006 0.000 0.825 162 E CB 0.050 29.754 29.700 0.006 0.000 0.756 162 E HN 0.582 nan 8.360 nan 0.000 0.454 163 Q N 0.432 120.226 119.800 -0.009 0.000 2.314 163 Q HA 0.099 4.438 4.340 -0.001 0.000 0.257 163 Q C -1.873 174.115 176.000 -0.020 0.000 0.975 163 Q CA -1.633 54.161 55.803 -0.014 0.000 0.933 163 Q CB 1.080 29.807 28.738 -0.017 0.000 1.195 163 Q HN 0.013 nan 8.270 nan 0.000 0.426 164 P HA -0.228 nan 4.420 nan 0.000 0.216 164 P C 0.716 178.001 177.300 -0.025 0.000 1.154 164 P CA 1.526 64.612 63.100 -0.022 0.000 0.865 164 P CB 0.445 32.134 31.700 -0.018 0.000 0.789 165 Q N -0.953 118.832 119.800 -0.024 0.000 2.291 165 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 165 Q C 2.033 178.013 176.000 -0.034 0.000 0.976 165 Q CA 1.241 57.028 55.803 -0.026 0.000 0.875 165 Q CB -0.646 28.077 28.738 -0.024 0.000 0.927 165 Q HN 0.325 nan 8.270 nan 0.000 0.450 166 R N 0.052 120.529 120.500 -0.039 0.000 2.161 166 R HA 0.110 4.450 4.340 -0.001 0.000 0.213 166 R C 2.007 178.274 176.300 -0.055 0.000 1.055 166 R CA 0.536 56.604 56.100 -0.055 0.000 0.996 166 R CB 0.012 30.275 30.300 -0.061 0.000 0.901 166 R HN 0.206 nan 8.270 nan 0.000 0.456 167 R N 0.922 121.396 120.500 -0.044 0.000 2.115 167 R HA -0.106 4.234 4.340 -0.001 0.000 0.230 167 R C 1.796 178.074 176.300 -0.037 0.000 1.111 167 R CA 1.153 57.222 56.100 -0.050 0.000 0.976 167 R CB -0.059 30.201 30.300 -0.067 0.000 0.870 167 R HN 0.308 nan 8.270 nan 0.000 0.445 168 E N -0.172 120.014 120.200 -0.023 0.000 2.204 168 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 168 E C 1.873 178.490 176.600 0.028 0.000 0.990 168 E CA 1.649 58.050 56.400 0.001 0.000 0.821 168 E CB -0.041 29.657 29.700 -0.003 0.000 0.750 168 E HN 0.455 nan 8.360 nan 0.000 0.477 169 T N -0.883 113.674 114.554 0.004 0.000 2.929 169 T HA -0.083 4.266 4.350 -0.001 0.000 0.271 169 T C 1.654 176.439 174.700 0.142 0.000 1.085 169 T CA 0.677 62.779 62.100 0.004 0.000 1.125 169 T CB -0.128 68.687 68.868 -0.087 0.000 0.874 169 T HN 0.104 nan 8.240 nan 0.000 0.494 170 L N -0.007 121.329 121.223 0.189 0.000 2.592 170 L HA 0.442 4.781 4.340 -0.001 0.000 0.227 170 L C 0.402 177.468 176.870 0.326 0.000 1.127 170 L CA -0.053 54.997 54.840 0.350 0.000 0.884 170 L CB -0.132 42.087 42.059 0.267 0.000 1.065 170 L HN 0.281 nan 8.230 nan 0.000 0.457 171 I N 0.953 121.674 120.570 0.251 0.000 2.297 171 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 171 I C 0.655 176.922 176.117 0.250 0.000 1.033 171 I CA -0.310 61.104 61.300 0.189 0.000 1.253 171 I CB 1.292 39.364 38.000 0.119 0.000 1.396 171 I HN -0.046 nan 8.210 nan 0.000 0.476 172 A N 5.296 128.227 122.820 0.184 0.000 2.401 172 A HA 0.616 4.935 4.320 -0.001 0.000 0.259 172 A C 0.372 178.150 177.584 0.322 0.000 1.103 172 A CA -0.496 51.708 52.037 0.278 0.000 0.789 172 A CB 0.245 19.305 19.000 0.101 0.000 1.035 172 A HN 0.724 nan 8.150 nan 0.000 0.491 173 K N 2.811 123.392 120.400 0.302 0.000 2.253 173 K HA 0.423 4.743 4.320 -0.001 0.000 0.277 173 K C 0.192 176.926 176.600 0.223 0.000 1.053 173 K CA -0.539 55.892 56.287 0.238 0.000 0.892 173 K CB 0.344 32.925 32.500 0.136 0.000 1.102 173 K HN 0.897 nan 8.250 nan 0.000 0.469 174 R N 1.231 121.840 120.500 0.183 0.000 2.623 174 R HA 0.354 4.694 4.340 -0.001 0.000 0.271 174 R C 0.221 176.440 176.300 -0.136 0.000 1.043 174 R CA 0.815 56.806 56.100 -0.181 0.000 1.083 174 R CB -0.193 29.989 30.300 -0.197 0.000 0.974 174 R HN 1.018 nan 8.270 nan 0.000 0.436 175 C N 0.345 119.516 119.300 -0.215 0.000 3.258 175 C HA 0.695 5.154 4.460 -0.001 0.000 0.376 175 C C -1.022 173.884 174.990 -0.140 0.000 1.869 175 C CA -0.971 57.974 59.018 -0.122 0.000 1.189 175 C CB 1.421 29.123 27.740 -0.063 0.000 2.230 175 C HN 0.892 nan 8.230 nan 0.000 0.432 176 E N -0.328 119.823 120.200 -0.083 0.000 2.290 176 E HA 0.683 5.033 4.350 -0.001 0.000 0.274 176 E C -2.002 174.577 176.600 -0.036 0.000 0.889 176 E CA -0.398 55.964 56.400 -0.063 0.000 0.760 176 E CB 2.331 32.000 29.700 -0.052 0.000 1.206 176 E HN 0.652 nan 8.360 nan 0.000 0.419 177 V N 4.682 124.583 119.914 -0.023 0.000 2.443 177 V HA 0.231 4.351 4.120 -0.001 0.000 0.293 177 V C -0.532 175.565 176.094 0.006 0.000 1.021 177 V CA -0.585 61.712 62.300 -0.006 0.000 0.848 177 V CB 1.691 33.514 31.823 0.001 0.000 0.998 177 V HN 0.948 nan 8.190 nan 0.000 0.424 178 D N 4.466 124.869 120.400 0.005 0.000 2.689 178 D HA -0.198 4.442 4.640 -0.001 0.000 0.237 178 D C 1.299 177.601 176.300 0.004 0.000 1.148 178 D CA 1.413 55.418 54.000 0.007 0.000 0.656 178 D CB -0.702 40.108 40.800 0.016 0.000 1.050 178 D HN 1.411 nan 8.370 nan 0.000 0.426 179 G N 0.253 109.051 108.800 -0.004 0.000 2.168 179 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.257 179 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.257 179 G C 0.280 175.176 174.900 -0.007 0.000 0.997 179 G CA 1.084 46.179 45.100 -0.008 0.000 0.708 179 G HN 0.600 nan 8.290 nan 0.000 0.520 180 K N 0.480 120.879 120.400 -0.003 0.000 2.203 180 K HA 0.550 4.870 4.320 -0.001 0.000 0.251 180 K C 0.252 176.842 176.600 -0.017 0.000 0.944 180 K CA -0.388 55.902 56.287 0.006 0.000 0.829 180 K CB 0.856 33.377 32.500 0.035 0.000 1.125 180 K HN 0.032 nan 8.250 nan 0.000 0.430 181 T N 1.970 116.510 114.554 -0.023 0.000 2.817 181 T HA 0.326 4.676 4.350 -0.001 0.000 0.295 181 T C -0.306 174.346 174.700 -0.080 0.000 0.958 181 T CA -0.368 61.681 62.100 -0.087 0.000 1.157 181 T CB 0.771 69.592 68.868 -0.077 0.000 0.898 181 T HN 0.587 nan 8.240 nan 0.000 0.536 182 A N 3.348 126.065 122.820 -0.171 0.000 2.454 182 A HA 0.794 5.113 4.320 -0.001 0.000 0.302 182 A C -1.644 175.816 177.584 -0.207 0.000 1.079 182 A CA -0.939 51.046 52.037 -0.087 0.000 0.731 182 A CB 1.319 20.297 19.000 -0.038 0.000 1.299 182 A HN 0.757 nan 8.150 nan 0.000 0.413 183 Y N 0.071 120.417 120.300 0.077 0.000 2.406 183 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 183 Y C 0.284 176.222 175.900 0.063 0.000 0.975 183 Y CA -0.468 57.701 58.100 0.114 0.000 1.056 183 Y CB 1.987 40.578 38.460 0.219 0.000 1.210 183 Y HN 0.780 nan 8.280 nan 0.000 0.448 184 R N 3.237 123.861 120.500 0.207 0.000 2.265 184 R HA 0.509 4.849 4.340 -0.001 0.000 0.319 184 R C -1.918 174.519 176.300 0.229 0.000 1.006 184 R CA -0.475 55.689 56.100 0.107 0.000 0.880 184 R CB 0.537 30.862 30.300 0.042 0.000 1.077 184 R HN 0.663 nan 8.270 nan 0.000 0.454 185 F N 4.730 124.687 119.950 0.011 0.000 2.771 185 F HA 0.325 4.852 4.527 -0.001 0.000 0.365 185 F C -1.258 174.640 175.800 0.163 0.000 1.169 185 F CA -0.961 57.104 58.000 0.109 0.000 1.093 185 F CB 0.897 40.007 39.000 0.184 0.000 1.363 185 F HN 0.506 nan 8.300 nan 0.000 0.496 186 D N 5.864 126.097 120.400 -0.279 0.000 2.255 186 D HA 0.423 5.063 4.640 -0.001 0.000 0.249 186 D C -0.057 176.003 176.300 -0.400 0.000 1.078 186 D CA 0.225 54.130 54.000 -0.158 0.000 0.896 186 D CB 2.193 43.021 40.800 0.047 0.000 1.194 186 D HN 0.401 nan 8.370 nan 0.000 0.429 187 I N 2.092 122.597 120.570 -0.108 0.000 2.389 187 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 187 I C 0.198 176.389 176.117 0.124 0.000 0.999 187 I CA -0.717 60.544 61.300 -0.065 0.000 1.129 187 I CB 1.252 39.307 38.000 0.093 0.000 1.288 187 I HN -0.031 nan 8.210 nan 0.000 0.444 188 R N 6.682 127.223 120.500 0.068 0.000 2.275 188 R HA 0.445 4.784 4.340 -0.001 0.000 0.326 188 R C 0.668 177.075 176.300 0.179 0.000 0.973 188 R CA -0.530 55.645 56.100 0.125 0.000 0.854 188 R CB 1.557 31.872 30.300 0.024 0.000 1.156 188 R HN 0.687 nan 8.270 nan 0.000 0.487 189 I N 0.790 121.502 120.570 0.236 0.000 2.286 189 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 189 I C 1.077 177.327 176.117 0.221 0.000 1.115 189 I CA 1.562 63.029 61.300 0.278 0.000 1.392 189 I CB 0.051 38.120 38.000 0.115 0.000 1.065 189 I HN 0.538 nan 8.210 nan 0.000 0.418 190 Q N -0.474 119.402 119.800 0.127 0.000 2.418 190 Q HA 0.468 4.808 4.340 -0.001 0.000 0.282 190 Q C -0.269 175.752 176.000 0.037 0.000 1.044 190 Q CA 0.075 55.923 55.803 0.075 0.000 0.813 190 Q CB 2.269 31.037 28.738 0.049 0.000 1.428 190 Q HN 0.296 nan 8.270 nan 0.000 0.402 191 G N 2.151 110.962 108.800 0.017 0.000 2.499 191 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.232 191 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.232 191 G C -0.601 174.286 174.900 -0.022 0.000 1.251 191 G CA 0.002 45.099 45.100 -0.007 0.000 0.917 191 G HN 0.840 nan 8.290 nan 0.000 0.580 192 E N 1.593 121.771 120.200 -0.037 0.000 2.585 192 E HA 0.360 4.709 4.350 -0.001 0.000 0.252 192 E C 1.351 177.913 176.600 -0.062 0.000 0.981 192 E CA 1.104 57.475 56.400 -0.050 0.000 0.943 192 E CB -0.617 29.047 29.700 -0.060 0.000 0.923 192 E HN 2.471 nan 8.360 nan 0.000 0.486 193 G N 3.871 112.634 108.800 -0.061 0.000 2.160 193 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.251 193 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.251 193 G C 0.092 174.944 174.900 -0.080 0.000 1.008 193 G CA 0.411 45.467 45.100 -0.074 0.000 0.724 193 G HN 0.726 nan 8.290 nan 0.000 0.514 194 E N 0.982 121.145 120.200 -0.061 0.000 2.652 194 E HA 0.232 4.582 4.350 -0.001 0.000 0.255 194 E C 0.762 177.271 176.600 -0.152 0.000 0.952 194 E CA 0.601 56.967 56.400 -0.055 0.000 0.947 194 E CB 0.231 29.923 29.700 -0.014 0.000 0.912 194 E HN 0.278 nan 8.360 nan 0.000 0.489 195 T N 3.150 117.551 114.554 -0.255 0.000 2.918 195 T HA 0.099 4.449 4.350 -0.001 0.000 0.302 195 T C -0.129 174.077 174.700 -0.823 0.000 1.045 195 T CA -0.725 61.077 62.100 -0.498 0.000 1.114 195 T CB 1.026 69.545 68.868 -0.582 0.000 0.965 195 T HN 0.261 nan 8.240 nan 0.000 0.540 196 V N 4.001 123.527 119.914 -0.646 0.000 2.521 196 V HA 0.240 4.360 4.120 -0.001 0.000 0.286 196 V C -0.374 175.147 176.094 -0.954 0.000 1.034 196 V CA 0.149 62.064 62.300 -0.642 0.000 1.045 196 V CB -0.599 30.947 31.823 -0.462 0.000 0.974 196 V HN 0.610 nan 8.190 nan 0.000 0.480 197 F N 4.641 124.359 119.950 -0.386 0.000 2.522 197 F HA 0.726 5.253 4.527 -0.000 0.000 0.324 197 F C -0.146 175.419 175.800 -0.391 0.000 1.077 197 F CA -0.927 56.883 58.000 -0.318 0.000 0.944 197 F CB 1.495 40.415 39.000 -0.134 0.000 1.175 197 F HN 0.260 nan 8.300 nan 0.000 0.468 198 F N 0.295 120.443 119.950 0.331 0.000 2.557 198 F HA 0.503 5.030 4.527 -0.001 0.000 0.336 198 F C -0.314 175.572 175.800 0.142 0.000 1.058 198 F CA -0.952 57.194 58.000 0.242 0.000 0.988 198 F CB 1.216 40.411 39.000 0.324 0.000 1.275 198 F HN 0.255 nan 8.300 nan 0.000 0.488 199 D N 0.550 121.139 120.400 0.315 0.000 2.787 199 D HA 0.582 5.222 4.640 -0.001 0.000 0.246 199 D C -1.241 175.120 176.300 0.102 0.000 1.150 199 D CA -0.185 53.844 54.000 0.048 0.000 0.864 199 D CB 1.294 42.118 40.800 0.040 0.000 1.481 199 D HN 0.297 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.943 119.950 -0.012 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 200 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574