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 3pcg_1_D 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.692 122.263 120.570 0.003 0.000 2.529 2 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 2 I C 0.447 176.566 176.117 0.003 0.000 1.082 2 I CA 0.142 61.444 61.300 0.003 0.000 1.406 2 I CB 0.292 38.294 38.000 0.003 0.000 1.405 2 I HN 0.306 nan 8.210 nan 0.000 0.548 3 E N 5.528 125.730 120.200 0.003 0.000 2.248 3 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 3 E C -0.817 175.785 176.600 0.002 0.000 0.877 3 E CA -0.841 55.560 56.400 0.002 0.000 0.759 3 E CB 2.805 32.507 29.700 0.002 0.000 1.182 3 E HN 0.179 nan 8.360 nan 0.000 0.418 4 L N 1.126 122.350 121.223 0.003 0.000 2.544 4 L HA 0.434 4.774 4.340 -0.000 0.000 0.256 4 L C 0.270 177.141 176.870 0.002 0.000 1.097 4 L CA -0.801 54.040 54.840 0.003 0.000 0.812 4 L CB 0.251 42.313 42.059 0.004 0.000 1.440 4 L HN 0.455 nan 8.230 nan 0.000 0.496 5 L N 2.483 123.707 121.223 0.002 0.000 2.453 5 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 5 L C -1.767 175.104 176.870 0.002 0.000 1.182 5 L CA -1.565 53.276 54.840 0.001 0.000 0.858 5 L CB -0.172 41.888 42.059 0.001 0.000 1.120 5 L HN 0.471 nan 8.230 nan 0.000 0.474 6 P HA 0.088 nan 4.420 nan 0.000 0.275 6 P C -0.632 176.670 177.300 0.003 0.000 1.228 6 P CA -0.462 62.639 63.100 0.002 0.000 0.786 6 P CB 0.709 32.410 31.700 0.001 0.000 0.927 7 E N 0.700 120.903 120.200 0.005 0.000 2.354 7 E HA 0.108 4.458 4.350 -0.000 0.000 0.269 7 E C -0.471 176.134 176.600 0.008 0.000 1.036 7 E CA -0.376 56.029 56.400 0.008 0.000 0.876 7 E CB 0.466 30.173 29.700 0.012 0.000 1.009 7 E HN 0.333 nan 8.360 nan 0.000 0.416 8 T N 6.150 120.710 114.554 0.010 0.000 2.908 8 T HA 0.093 4.443 4.350 -0.000 0.000 0.301 8 T C -2.134 172.575 174.700 0.015 0.000 1.019 8 T CA -0.920 61.186 62.100 0.010 0.000 1.152 8 T CB 0.326 69.200 68.868 0.010 0.000 0.966 8 T HN 0.410 nan 8.240 nan 0.000 0.540 9 P HA 0.217 nan 4.420 nan 0.000 0.271 9 P C -0.084 177.229 177.300 0.022 0.000 1.218 9 P CA -0.441 62.665 63.100 0.011 0.000 0.780 9 P CB 0.591 32.294 31.700 0.004 0.000 0.901 10 S N 1.445 117.162 115.700 0.028 0.000 2.614 10 S HA 0.264 4.733 4.470 -0.000 0.000 0.265 10 S C -0.464 174.158 174.600 0.036 0.000 1.303 10 S CA -0.321 57.911 58.200 0.053 0.000 1.000 10 S CB -0.002 63.234 63.200 0.060 0.000 0.935 10 S HN 0.355 nan 8.310 nan 0.000 0.551 11 Q N 0.929 120.760 119.800 0.051 0.000 2.418 11 Q HA 0.243 4.583 4.340 -0.000 0.000 0.282 11 Q C -0.614 175.418 176.000 0.052 0.000 1.044 11 Q CA -0.607 55.216 55.803 0.032 0.000 0.813 11 Q CB 1.577 30.325 28.738 0.016 0.000 1.428 11 Q HN 0.800 nan 8.270 nan 0.000 0.402 12 T N -0.136 114.439 114.554 0.034 0.000 2.937 12 T HA 0.154 4.504 4.350 -0.000 0.000 0.316 12 T C 1.210 175.931 174.700 0.035 0.000 1.079 12 T CA 0.833 62.958 62.100 0.042 0.000 1.131 12 T CB 0.544 69.416 68.868 0.008 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.549 13 A N 3.573 126.428 122.820 0.059 0.000 1.969 13 A HA 0.462 4.782 4.320 -0.000 0.000 0.218 13 A C 1.523 179.071 177.584 -0.060 0.000 1.169 13 A CA 1.171 53.202 52.037 -0.012 0.000 0.635 13 A CB -1.446 17.551 19.000 -0.005 0.000 0.810 13 A HN 2.085 nan 8.150 nan 0.000 0.445 14 G N -1.678 107.086 108.800 -0.059 0.000 2.796 14 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.571 14 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.571 14 G C -1.348 173.421 174.900 -0.218 0.000 1.370 14 G CA -0.167 44.860 45.100 -0.121 0.000 0.856 14 G HN 0.208 nan 8.290 nan 0.000 0.538 15 P HA -0.004 nan 4.420 nan 0.000 0.223 15 P C 0.652 177.557 177.300 -0.658 0.000 1.151 15 P CA 1.514 64.248 63.100 -0.610 0.000 0.787 15 P CB -0.027 31.160 31.700 -0.854 0.000 0.788 16 Y N -1.276 118.964 120.300 -0.100 0.000 2.625 16 Y HA 0.185 4.734 4.550 -0.001 0.000 0.285 16 Y C 2.151 177.973 175.900 -0.130 0.000 1.168 16 Y CA -0.838 57.209 58.100 -0.089 0.000 1.250 16 Y CB -1.010 37.415 38.460 -0.059 0.000 1.130 16 Y HN -0.236 nan 8.280 nan 0.000 0.526 17 V N 0.081 119.900 119.914 -0.159 0.000 2.453 17 V HA -0.362 3.757 4.120 -0.000 0.000 0.252 17 V C 1.864 177.826 176.094 -0.220 0.000 1.068 17 V CA 2.366 64.513 62.300 -0.256 0.000 1.070 17 V CB -0.271 31.339 31.823 -0.355 0.000 0.664 17 V HN 0.608 nan 8.190 nan 0.000 0.461 18 H N 0.215 119.305 119.070 0.033 0.000 2.387 18 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 18 H C 2.301 177.628 175.328 -0.002 0.000 1.099 18 H CA 2.049 58.129 56.048 0.053 0.000 1.315 18 H CB -0.293 29.594 29.762 0.209 0.000 1.380 18 H HN 0.662 nan 8.280 nan 0.000 0.513 19 I N -0.887 119.759 120.570 0.126 0.000 2.286 19 I HA -0.101 4.068 4.170 -0.000 0.000 0.248 19 I C 2.335 178.443 176.117 -0.015 0.000 1.115 19 I CA 1.931 63.260 61.300 0.048 0.000 1.392 19 I CB -0.314 37.708 38.000 0.038 0.000 1.065 19 I HN 0.188 nan 8.210 nan 0.000 0.418 20 G N 1.374 110.140 108.800 -0.056 0.000 2.459 20 G HA2 0.155 4.115 3.960 -0.000 0.000 0.213 20 G HA3 0.155 4.115 3.960 -0.000 0.000 0.213 20 G C 1.476 176.303 174.900 -0.123 0.000 1.155 20 G CA 0.315 45.357 45.100 -0.097 0.000 0.811 20 G HN 0.428 nan 8.290 nan 0.000 0.534 21 L N -0.216 120.895 121.223 -0.186 0.000 2.858 21 L HA 0.536 4.876 4.340 -0.000 0.000 0.251 21 L C 0.797 177.679 176.870 0.019 0.000 1.149 21 L CA 0.111 54.838 54.840 -0.188 0.000 0.955 21 L CB 0.922 42.565 42.059 -0.693 0.000 1.289 21 L HN 0.203 nan 8.230 nan 0.000 0.542 22 A N -0.272 122.557 122.820 0.014 0.000 3.464 22 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 22 A C 0.519 177.988 177.584 -0.192 0.000 1.100 22 A CA -0.339 51.652 52.037 -0.076 0.000 0.957 22 A CB 0.042 19.189 19.000 0.244 0.000 1.340 22 A HN 0.061 nan 8.150 nan 0.000 0.645 23 L N 0.399 121.508 121.223 -0.191 0.000 1.991 23 L HA -0.253 4.087 4.340 -0.000 0.000 0.221 23 L C 2.420 179.178 176.870 -0.186 0.000 1.079 23 L CA 2.686 57.439 54.840 -0.145 0.000 0.778 23 L CB -0.709 41.283 42.059 -0.111 0.000 0.893 23 L HN 0.783 nan 8.230 nan 0.000 0.437 24 E N -0.908 119.101 120.200 -0.318 0.000 2.048 24 E HA -0.324 4.026 4.350 -0.000 0.000 0.202 24 E C 2.200 178.649 176.600 -0.251 0.000 1.021 24 E CA 1.484 57.704 56.400 -0.301 0.000 0.825 24 E CB -0.220 29.203 29.700 -0.461 0.000 0.756 24 E HN 0.498 nan 8.360 nan 0.000 0.454 25 A N 0.735 123.338 122.820 -0.360 0.000 1.940 25 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 25 A C 2.262 179.747 177.584 -0.165 0.000 1.176 25 A CA 1.877 53.710 52.037 -0.340 0.000 0.631 25 A CB -0.611 18.088 19.000 -0.502 0.000 0.814 25 A HN 0.385 nan 8.150 nan 0.000 0.446 26 A N -1.685 121.140 122.820 0.010 0.000 2.167 26 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 26 A C 1.783 179.451 177.584 0.140 0.000 1.151 26 A CA 1.270 53.435 52.037 0.213 0.000 0.735 26 A CB -0.998 18.110 19.000 0.180 0.000 0.802 26 A HN 2.008 nan 8.150 nan 0.000 0.467 27 G N -0.393 108.429 108.800 0.037 0.000 2.248 27 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.263 27 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.263 27 G C -0.506 174.399 174.900 0.008 0.000 1.082 27 G CA 0.165 45.278 45.100 0.021 0.000 0.863 27 G HN 0.486 nan 8.290 nan 0.000 0.495 28 N N 0.441 119.133 118.700 -0.014 0.000 2.335 28 N HA 0.643 5.383 4.740 -0.000 0.000 0.304 28 N C -2.316 173.171 175.510 -0.038 0.000 1.135 28 N CA -1.670 51.368 53.050 -0.019 0.000 0.817 28 N CB 1.914 40.392 38.487 -0.015 0.000 1.294 28 N HN 0.095 nan 8.380 nan 0.000 0.497 29 P HA 0.022 nan 4.420 nan 0.000 0.266 29 P C -0.042 177.233 177.300 -0.043 0.000 1.195 29 P CA 0.045 63.125 63.100 -0.033 0.000 0.768 29 P CB 0.183 31.869 31.700 -0.023 0.000 0.838 30 T N 0.936 115.460 114.554 -0.049 0.000 2.897 30 T HA 0.550 4.899 4.350 -0.000 0.000 0.278 30 T C 0.487 175.169 174.700 -0.029 0.000 0.981 30 T CA -0.828 61.240 62.100 -0.054 0.000 0.973 30 T CB 1.229 70.052 68.868 -0.075 0.000 1.092 30 T HN 0.283 nan 8.240 nan 0.000 0.543 31 R N -0.126 120.361 120.500 -0.020 0.000 2.606 31 R HA 0.371 4.711 4.340 -0.000 0.000 0.249 31 R C 1.039 177.344 176.300 0.007 0.000 1.127 31 R CA -0.862 55.235 56.100 -0.004 0.000 1.133 31 R CB 0.331 30.631 30.300 -0.000 0.000 1.243 31 R HN 0.641 nan 8.270 nan 0.000 0.558 32 D N 1.007 121.416 120.400 0.015 0.000 2.116 32 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 32 D C -0.060 176.265 176.300 0.040 0.000 0.998 32 D CA 1.753 55.768 54.000 0.024 0.000 0.836 32 D CB 0.263 41.077 40.800 0.024 0.000 0.951 32 D HN 0.370 nan 8.370 nan 0.000 0.449 33 Q N 0.490 120.322 119.800 0.052 0.000 2.330 33 Q HA 0.350 4.690 4.340 -0.000 0.000 0.269 33 Q C -0.661 175.395 176.000 0.094 0.000 1.022 33 Q CA -0.525 55.330 55.803 0.086 0.000 0.796 33 Q CB 2.479 31.280 28.738 0.104 0.000 1.271 33 Q HN -0.021 nan 8.270 nan 0.000 0.450 34 E N 2.327 122.600 120.200 0.122 0.000 2.288 34 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 34 E C -0.648 176.096 176.600 0.240 0.000 0.885 34 E CA -0.801 55.678 56.400 0.132 0.000 0.767 34 E CB 2.381 32.120 29.700 0.064 0.000 1.220 34 E HN 0.541 nan 8.360 nan 0.000 0.427 35 I N 2.284 123.001 120.570 0.245 0.000 2.291 35 I HA 0.244 4.413 4.170 -0.000 0.000 0.292 35 I C 0.316 176.722 176.117 0.481 0.000 1.064 35 I CA -0.247 61.235 61.300 0.303 0.000 1.269 35 I CB 0.638 38.713 38.000 0.126 0.000 1.418 35 I HN 0.269 nan 8.210 nan 0.000 0.485 36 W N 5.893 127.279 121.300 0.144 0.000 3.810 36 W HA 0.180 4.840 4.660 -0.001 0.000 0.395 36 W C 0.667 177.226 176.519 0.067 0.000 1.216 36 W CA -0.545 56.857 57.345 0.095 0.000 0.895 36 W CB 1.173 30.688 29.460 0.092 0.000 2.031 36 W HN 0.523 nan 8.180 nan 0.000 0.639 37 N N 1.621 119.895 118.700 -0.712 0.000 2.370 37 N HA 0.012 4.752 4.740 -0.000 0.000 0.198 37 N C -0.340 175.108 175.510 -0.103 0.000 1.156 37 N CA 0.250 52.960 53.050 -0.566 0.000 0.839 37 N CB -0.125 37.813 38.487 -0.916 0.000 0.989 37 N HN 0.194 nan 8.380 nan 0.000 0.468 38 R N 0.396 120.907 120.500 0.019 0.000 2.335 38 R HA 0.307 4.647 4.340 -0.000 0.000 0.302 38 R C 0.176 176.493 176.300 0.029 0.000 1.147 38 R CA -0.447 55.707 56.100 0.090 0.000 1.111 38 R CB 0.516 30.870 30.300 0.090 0.000 1.122 38 R HN 0.011 nan 8.270 nan 0.000 0.557 39 L N 1.665 122.876 121.223 -0.019 0.000 2.240 39 L HA 0.225 4.565 4.340 -0.000 0.000 0.211 39 L C 0.755 177.526 176.870 -0.166 0.000 1.106 39 L CA 0.944 55.674 54.840 -0.184 0.000 0.793 39 L CB 0.040 41.922 42.059 -0.294 0.000 0.927 39 L HN 0.465 nan 8.230 nan 0.000 0.446 40 A N -0.789 122.070 122.820 0.065 0.000 2.371 40 A HA 0.597 4.917 4.320 -0.000 0.000 0.311 40 A C -0.272 177.410 177.584 0.162 0.000 1.068 40 A CA -0.671 51.473 52.037 0.178 0.000 0.744 40 A CB 0.887 19.983 19.000 0.161 0.000 1.239 40 A HN 0.019 nan 8.150 nan 0.000 0.435 41 K N 2.299 122.794 120.400 0.159 0.000 2.098 41 K HA 0.343 4.662 4.320 -0.000 0.000 0.257 41 K C -1.813 174.917 176.600 0.216 0.000 0.999 41 K CA -1.822 54.545 56.287 0.134 0.000 0.924 41 K CB 0.929 33.480 32.500 0.084 0.000 1.028 41 K HN 0.300 nan 8.250 nan 0.000 0.466 42 P HA -0.228 nan 4.420 nan 0.000 0.217 42 P C -0.103 177.207 177.300 0.015 0.000 1.151 42 P CA 1.526 64.644 63.100 0.030 0.000 0.849 42 P CB 0.043 31.731 31.700 -0.020 0.000 0.787 43 D N -1.806 118.634 120.400 0.066 0.000 2.319 43 D HA 0.187 4.827 4.640 -0.000 0.000 0.230 43 D C 0.362 176.728 176.300 0.110 0.000 1.094 43 D CA -0.220 53.813 54.000 0.056 0.000 0.856 43 D CB -0.549 40.271 40.800 0.034 0.000 0.915 43 D HN 0.071 nan 8.370 nan 0.000 0.517 44 A N 1.575 124.523 122.820 0.213 0.000 2.401 44 A HA 0.459 4.779 4.320 -0.000 0.000 0.259 44 A C -2.085 175.602 177.584 0.171 0.000 1.103 44 A CA -1.263 50.872 52.037 0.163 0.000 0.789 44 A CB 0.242 19.336 19.000 0.155 0.000 1.035 44 A HN 0.101 nan 8.150 nan 0.000 0.491 45 P HA 0.485 nan 4.420 nan 0.000 0.274 45 P C 0.461 177.705 177.300 -0.094 0.000 1.231 45 P CA 1.098 64.188 63.100 -0.017 0.000 0.790 45 P CB 0.833 32.495 31.700 -0.064 0.000 0.951 46 G N 1.305 110.065 108.800 -0.066 0.000 2.525 46 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.685 46 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.685 46 G C -1.328 173.563 174.900 -0.016 0.000 1.290 46 G CA -0.844 44.184 45.100 -0.120 0.000 0.915 46 G HN 0.565 nan 8.290 nan 0.000 0.548 47 E N 0.860 121.025 120.200 -0.058 0.000 2.152 47 E HA 0.300 4.650 4.350 -0.000 0.000 0.285 47 E C -0.036 176.578 176.600 0.023 0.000 1.043 47 E CA -0.490 55.923 56.400 0.022 0.000 0.839 47 E CB 0.560 30.249 29.700 -0.017 0.000 1.069 47 E HN 0.498 nan 8.360 nan 0.000 0.399 48 H N 3.835 122.901 119.070 -0.006 0.000 2.767 48 H HA 0.224 4.780 4.556 -0.000 0.000 0.316 48 H C 0.347 175.710 175.328 0.058 0.000 1.059 48 H CA -0.052 56.017 56.048 0.035 0.000 1.461 48 H CB 0.571 30.361 29.762 0.047 0.000 1.475 48 H HN 0.518 nan 8.280 nan 0.000 0.531 49 I N 0.863 121.525 120.570 0.153 0.000 2.934 49 I HA 0.422 4.592 4.170 -0.000 0.000 0.306 49 I C -1.513 174.700 176.117 0.160 0.000 1.110 49 I CA -1.392 60.010 61.300 0.170 0.000 1.019 49 I CB 2.483 40.630 38.000 0.245 0.000 1.227 49 I HN 0.264 nan 8.210 nan 0.000 0.434 50 L N 4.694 126.000 121.223 0.138 0.000 2.313 50 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 50 L C -1.516 175.412 176.870 0.097 0.000 1.013 50 L CA -0.304 54.566 54.840 0.050 0.000 0.816 50 L CB 1.507 43.569 42.059 0.006 0.000 1.236 50 L HN 0.623 nan 8.230 nan 0.000 0.419 51 L N 6.695 127.953 121.223 0.058 0.000 2.322 51 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 51 L C -0.825 175.976 176.870 -0.114 0.000 1.014 51 L CA -0.804 54.103 54.840 0.113 0.000 0.815 51 L CB 1.693 43.924 42.059 0.287 0.000 1.247 51 L HN 0.577 nan 8.230 nan 0.000 0.421 52 L N 0.908 121.899 121.223 -0.387 0.000 2.469 52 L HA 1.054 5.394 4.340 -0.000 0.000 0.256 52 L C -0.719 175.500 176.870 -1.085 0.000 1.006 52 L CA -0.336 54.026 54.840 -0.797 0.000 0.832 52 L CB 1.437 43.258 42.059 -0.396 0.000 1.421 52 L HN 0.640 nan 8.230 nan 0.000 0.410 53 G N 0.829 108.747 108.800 -1.469 0.000 2.466 53 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 53 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 53 G C -2.119 172.342 174.900 -0.730 0.000 1.460 53 G CA -0.581 43.947 45.100 -0.953 0.000 0.791 53 G HN 0.756 nan 8.290 nan 0.000 0.505 54 Q N -1.071 118.571 119.800 -0.264 0.000 2.399 54 Q HA 0.703 5.043 4.340 -0.000 0.000 0.276 54 Q C -1.054 174.902 176.000 -0.074 0.000 1.098 54 Q CA -1.025 54.674 55.803 -0.173 0.000 0.827 54 Q CB 3.259 31.841 28.738 -0.261 0.000 1.386 54 Q HN 0.386 nan 8.270 nan 0.000 0.443 55 V N 1.789 121.628 119.914 -0.126 0.000 2.495 55 V HA 0.454 4.573 4.120 -0.000 0.000 0.298 55 V C -1.330 174.629 176.094 -0.225 0.000 1.031 55 V CA -0.707 61.578 62.300 -0.025 0.000 0.871 55 V CB 0.844 32.736 31.823 0.115 0.000 0.988 55 V HN 0.616 nan 8.190 nan 0.000 0.432 56 Y N 2.113 122.455 120.300 0.070 0.000 2.468 56 Y HA 0.566 5.116 4.550 -0.001 0.000 0.342 56 Y C 0.256 176.190 175.900 0.056 0.000 1.021 56 Y CA -1.095 57.037 58.100 0.054 0.000 1.079 56 Y CB 1.609 40.077 38.460 0.013 0.000 1.226 56 Y HN 0.829 nan 8.280 nan 0.000 0.460 57 D N -0.231 120.305 120.400 0.227 0.000 2.466 57 D HA 0.234 4.874 4.640 -0.000 0.000 0.262 57 D C 1.380 177.746 176.300 0.111 0.000 1.177 57 D CA -0.502 53.586 54.000 0.146 0.000 1.035 57 D CB 0.644 41.523 40.800 0.131 0.000 1.105 57 D HN 0.654 nan 8.370 nan 0.000 0.551 58 G N -0.834 108.010 108.800 0.073 0.000 2.498 58 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.219 58 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.219 58 G C 0.916 175.817 174.900 0.002 0.000 1.119 58 G CA 0.232 45.355 45.100 0.037 0.000 0.766 58 G HN 0.493 nan 8.290 nan 0.000 0.552 59 N N 0.343 119.040 118.700 -0.004 0.000 2.280 59 N HA 0.112 4.851 4.740 -0.000 0.000 0.192 59 N C 1.576 176.886 175.510 -0.333 0.000 1.109 59 N CA 0.732 53.715 53.050 -0.112 0.000 0.855 59 N CB 0.474 38.969 38.487 0.014 0.000 0.974 59 N HN 0.336 nan 8.380 nan 0.000 0.482 60 G N 0.917 109.627 108.800 -0.150 0.000 2.176 60 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 60 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 60 G C -0.478 174.433 174.900 0.017 0.000 1.024 60 G CA 0.157 45.190 45.100 -0.111 0.000 0.755 60 G HN 0.551 nan 8.290 nan 0.000 0.507 61 H N -1.026 118.187 119.070 0.238 0.000 2.458 61 H HA 0.576 5.132 4.556 -0.001 0.000 0.330 61 H C 0.929 176.338 175.328 0.135 0.000 1.111 61 H CA -1.099 55.057 56.048 0.181 0.000 1.245 61 H CB 1.235 31.055 29.762 0.097 0.000 1.456 61 H HN 0.179 nan 8.280 nan 0.000 0.488 62 L N 2.959 124.271 121.223 0.148 0.000 2.525 62 L HA -0.004 4.336 4.340 -0.000 0.000 0.278 62 L C -0.264 176.610 176.870 0.008 0.000 1.218 62 L CA -0.154 54.624 54.840 -0.102 0.000 0.878 62 L CB 0.408 42.412 42.059 -0.092 0.000 1.127 62 L HN 0.407 nan 8.230 nan 0.000 0.492 63 V N 5.651 125.552 119.914 -0.021 0.000 2.334 63 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 63 V C 1.015 177.168 176.094 0.098 0.000 1.040 63 V CA -0.236 62.100 62.300 0.059 0.000 0.866 63 V CB 0.831 32.697 31.823 0.072 0.000 1.019 63 V HN 0.712 nan 8.190 nan 0.000 0.468 64 R N 2.339 122.922 120.500 0.137 0.000 2.359 64 R HA 0.113 4.453 4.340 -0.000 0.000 0.231 64 R C -0.002 176.529 176.300 0.385 0.000 0.913 64 R CA 0.277 56.514 56.100 0.229 0.000 1.075 64 R CB 0.225 30.658 30.300 0.221 0.000 1.087 64 R HN 0.865 nan 8.270 nan 0.000 0.515 65 D N -0.964 119.627 120.400 0.317 0.000 2.620 65 D HA -0.022 4.617 4.640 -0.000 0.000 0.260 65 D C 0.031 176.511 176.300 0.301 0.000 1.367 65 D CA -0.395 53.842 54.000 0.395 0.000 0.805 65 D CB 0.036 40.939 40.800 0.171 0.000 1.096 65 D HN -0.063 nan 8.370 nan 0.000 0.488 66 S N -0.100 115.783 115.700 0.305 0.000 2.592 66 S HA 0.558 5.028 4.470 -0.000 0.000 0.271 66 S C -0.324 174.520 174.600 0.407 0.000 1.326 66 S CA -0.805 57.562 58.200 0.277 0.000 1.024 66 S CB 0.906 64.222 63.200 0.194 0.000 0.921 66 S HN 0.254 nan 8.310 nan 0.000 0.527 67 F N 1.830 121.904 119.950 0.206 0.000 2.547 67 F HA 0.729 5.256 4.527 -0.001 0.000 0.316 67 F C -1.952 173.962 175.800 0.192 0.000 1.121 67 F CA -1.171 56.959 58.000 0.217 0.000 0.911 67 F CB 1.135 40.239 39.000 0.174 0.000 1.179 67 F HN 0.546 nan 8.300 nan 0.000 0.443 68 L N 4.904 125.685 121.223 -0.737 0.000 2.381 68 L HA 0.571 4.910 4.340 -0.000 0.000 0.268 68 L C -0.952 175.435 176.870 -0.805 0.000 0.997 68 L CA -0.570 53.898 54.840 -0.619 0.000 0.818 68 L CB 2.279 43.954 42.059 -0.639 0.000 1.310 68 L HN 0.569 nan 8.230 nan 0.000 0.416 69 E N 1.298 121.258 120.200 -0.400 0.000 2.238 69 E HA 0.718 5.068 4.350 -0.000 0.000 0.267 69 E C -1.242 175.233 176.600 -0.207 0.000 0.887 69 E CA -0.910 55.286 56.400 -0.340 0.000 0.769 69 E CB 3.036 32.728 29.700 -0.013 0.000 1.187 69 E HN 0.417 nan 8.360 nan 0.000 0.416 70 V N -0.494 119.225 119.914 -0.325 0.000 2.769 70 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 70 V C -1.135 175.057 176.094 0.164 0.000 1.061 70 V CA -0.826 61.418 62.300 -0.094 0.000 0.931 70 V CB 2.065 33.782 31.823 -0.177 0.000 1.010 70 V HN 0.835 nan 8.190 nan 0.000 0.433 71 W N 5.662 127.017 121.300 0.092 0.000 2.968 71 W HA 0.656 5.316 4.660 0.000 0.000 0.337 71 W C -1.445 175.224 176.519 0.250 0.000 1.060 71 W CA -0.449 57.049 57.345 0.256 0.000 1.240 71 W CB 2.060 31.707 29.460 0.312 0.000 1.370 71 W HN 1.043 nan 8.180 nan 0.000 0.459 72 Q N 3.865 123.556 119.800 -0.181 0.000 2.511 72 Q HA 0.787 5.127 4.340 -0.000 0.000 0.289 72 Q C -1.503 174.097 176.000 -0.667 0.000 1.021 72 Q CA -0.937 54.682 55.803 -0.307 0.000 0.785 72 Q CB 2.074 30.725 28.738 -0.144 0.000 1.472 72 Q HN 0.372 nan 8.270 nan 0.000 0.411 73 A N 1.198 123.425 122.820 -0.988 0.000 2.287 73 A HA 0.492 4.811 4.320 -0.000 0.000 0.273 73 A C -0.412 176.838 177.584 -0.557 0.000 1.091 73 A CA -0.073 51.325 52.037 -1.066 0.000 0.817 73 A CB 0.181 18.511 19.000 -1.116 0.000 1.069 73 A HN 0.873 nan 8.150 nan 0.000 0.492 74 D N -0.026 120.044 120.400 -0.551 0.000 2.414 74 D HA 0.366 5.006 4.640 -0.000 0.000 0.251 74 D C 1.095 177.023 176.300 -0.619 0.000 1.252 74 D CA 0.154 53.625 54.000 -0.882 0.000 0.999 74 D CB 0.346 40.696 40.800 -0.750 0.000 1.093 74 D HN 0.471 nan 8.370 nan 0.000 0.515 75 A N -0.028 122.430 122.820 -0.604 0.000 2.076 75 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 75 A C 1.462 178.870 177.584 -0.294 0.000 1.160 75 A CA 1.147 52.947 52.037 -0.395 0.000 0.653 75 A CB -0.722 18.081 19.000 -0.328 0.000 0.801 75 A HN 0.531 nan 8.150 nan 0.000 0.455 76 N N -0.773 117.760 118.700 -0.279 0.000 2.336 76 N HA 0.186 4.926 4.740 -0.000 0.000 0.189 76 N C 0.999 176.392 175.510 -0.195 0.000 1.113 76 N CA 0.924 53.856 53.050 -0.197 0.000 0.858 76 N CB 0.301 38.697 38.487 -0.152 0.000 0.970 76 N HN 0.609 nan 8.380 nan 0.000 0.471 77 G N 0.837 109.478 108.800 -0.266 0.000 2.160 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 77 G C -0.315 174.424 174.900 -0.268 0.000 1.022 77 G CA -0.147 44.789 45.100 -0.273 0.000 0.741 77 G HN 0.388 nan 8.290 nan 0.000 0.508 78 E N -0.847 119.180 120.200 -0.289 0.000 2.183 78 E HA 0.536 4.886 4.350 -0.000 0.000 0.271 78 E C -0.780 175.656 176.600 -0.273 0.000 0.919 78 E CA -0.954 55.329 56.400 -0.195 0.000 0.781 78 E CB 1.093 30.736 29.700 -0.095 0.000 1.140 78 E HN 0.255 nan 8.360 nan 0.000 0.402 79 Y N 2.050 122.293 120.300 -0.096 0.000 2.383 79 Y HA 0.089 4.639 4.550 -0.000 0.000 0.344 79 Y C 0.171 176.067 175.900 -0.007 0.000 0.986 79 Y CA -0.478 57.526 58.100 -0.159 0.000 1.175 79 Y CB 0.875 39.254 38.460 -0.135 0.000 1.152 79 Y HN 0.217 nan 8.280 nan 0.000 0.511 80 Q N 4.010 123.887 119.800 0.129 0.000 2.441 80 Q HA 0.062 4.401 4.340 -0.000 0.000 0.234 80 Q C 0.417 176.606 176.000 0.314 0.000 1.078 80 Q CA -0.208 55.711 55.803 0.193 0.000 0.907 80 Q CB 0.657 29.514 28.738 0.198 0.000 1.269 80 Q HN 0.803 nan 8.270 nan 0.000 0.502 81 D N 0.327 120.946 120.400 0.364 0.000 2.289 81 D HA -0.055 4.584 4.640 -0.000 0.000 0.207 81 D C 0.216 176.683 176.300 0.277 0.000 0.966 81 D CA 0.113 54.370 54.000 0.429 0.000 0.868 81 D CB 0.210 41.220 40.800 0.351 0.000 0.943 81 D HN 0.269 nan 8.370 nan 0.000 0.514 82 A N 0.713 123.655 122.820 0.202 0.000 2.666 82 A HA 0.178 4.498 4.320 -0.000 0.000 0.301 82 A C -0.746 176.938 177.584 0.167 0.000 1.470 82 A CA -0.513 51.616 52.037 0.154 0.000 1.159 82 A CB -1.250 17.813 19.000 0.104 0.000 1.116 82 A HN 0.280 nan 8.150 nan 0.000 0.548 83 Y N 3.449 123.805 120.300 0.094 0.000 2.544 83 Y HA 0.269 4.819 4.550 -0.000 0.000 0.330 83 Y C 0.292 176.236 175.900 0.073 0.000 1.136 83 Y CA 1.005 59.163 58.100 0.096 0.000 1.417 83 Y CB 0.292 38.814 38.460 0.102 0.000 1.229 83 Y HN 0.733 nan 8.280 nan 0.000 0.532 84 N N 5.425 123.929 118.700 -0.327 0.000 2.452 84 N HA 0.109 4.849 4.740 -0.000 0.000 0.277 84 N C -0.407 174.942 175.510 -0.268 0.000 1.078 84 N CA -0.540 52.421 53.050 -0.150 0.000 0.947 84 N CB 1.011 39.475 38.487 -0.037 0.000 1.655 84 N HN 0.759 nan 8.380 nan 0.000 0.490 85 L N 1.739 122.888 121.223 -0.123 0.000 2.275 85 L HA 0.014 4.353 4.340 -0.000 0.000 0.215 85 L C 1.585 178.423 176.870 -0.053 0.000 1.119 85 L CA 0.937 55.730 54.840 -0.079 0.000 0.790 85 L CB -0.020 42.059 42.059 0.033 0.000 0.919 85 L HN 0.624 nan 8.230 nan 0.000 0.443 86 E N -0.124 120.052 120.200 -0.039 0.000 2.208 86 E HA -0.070 4.279 4.350 -0.000 0.000 0.193 86 E C 0.412 176.998 176.600 -0.023 0.000 0.988 86 E CA -0.042 56.348 56.400 -0.017 0.000 0.828 86 E CB 0.158 29.856 29.700 -0.003 0.000 0.763 86 E HN 0.402 nan 8.360 nan 0.000 0.478 87 N N 0.148 118.816 118.700 -0.054 0.000 2.395 87 N HA -0.062 4.678 4.740 -0.000 0.000 0.246 87 N C 0.365 175.867 175.510 -0.013 0.000 1.246 87 N CA 0.383 53.409 53.050 -0.040 0.000 0.879 87 N CB 0.933 39.367 38.487 -0.088 0.000 1.098 87 N HN 0.077 nan 8.380 nan 0.000 0.444 88 A N 1.538 124.381 122.820 0.038 0.000 2.016 88 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 88 A C 0.267 177.941 177.584 0.149 0.000 1.162 88 A CA 0.876 52.961 52.037 0.079 0.000 0.662 88 A CB -0.134 18.914 19.000 0.080 0.000 0.812 88 A HN 0.574 nan 8.150 nan 0.000 0.450 89 F N -0.232 119.688 119.950 -0.049 0.000 2.588 89 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 89 F C -1.652 174.106 175.800 -0.069 0.000 1.134 89 F CA -1.277 56.685 58.000 -0.064 0.000 0.961 89 F CB 1.412 40.362 39.000 -0.084 0.000 1.239 89 F HN -0.069 nan 8.300 nan 0.000 0.448 90 N N 3.341 121.494 118.700 -0.912 0.000 2.342 90 N HA 0.214 4.954 4.740 -0.000 0.000 0.293 90 N C -0.060 174.839 175.510 -1.018 0.000 1.026 90 N CA -0.363 52.304 53.050 -0.638 0.000 0.857 90 N CB 2.188 40.401 38.487 -0.456 0.000 1.256 90 N HN 0.594 nan 8.380 nan 0.000 0.484 91 S N 0.803 116.264 115.700 -0.398 0.000 2.481 91 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 91 S C 0.214 174.890 174.600 0.127 0.000 0.996 91 S CA 0.547 58.603 58.200 -0.240 0.000 0.942 91 S CB -0.081 62.907 63.200 -0.353 0.000 0.768 91 S HN 0.509 nan 8.310 nan 0.000 0.520 92 F N 0.677 120.773 119.950 0.243 0.000 2.469 92 F HA 0.675 5.201 4.527 -0.001 0.000 0.332 92 F C 0.294 176.244 175.800 0.250 0.000 1.103 92 F CA -0.385 57.852 58.000 0.395 0.000 0.979 92 F CB 1.366 40.663 39.000 0.494 0.000 1.137 92 F HN 0.004 nan 8.300 nan 0.000 0.463 93 G N 4.577 113.017 108.800 -0.601 0.000 2.687 93 G HA2 0.686 4.645 3.960 -0.000 0.000 0.291 93 G HA3 0.686 4.645 3.960 -0.000 0.000 0.291 93 G C -1.897 172.530 174.900 -0.789 0.000 1.420 93 G CA -1.097 43.708 45.100 -0.493 0.000 0.796 93 G HN 0.652 nan 8.290 nan 0.000 0.485 94 R N -0.842 119.358 120.500 -0.500 0.000 2.698 94 R HA 0.798 5.138 4.340 -0.000 0.000 0.275 94 R C -1.354 174.451 176.300 -0.825 0.000 1.001 94 R CA -0.741 55.057 56.100 -0.504 0.000 0.896 94 R CB 2.418 32.698 30.300 -0.033 0.000 1.218 94 R HN 0.631 nan 8.270 nan 0.000 0.462 95 T N -0.296 113.786 114.554 -0.788 0.000 2.792 95 T HA 0.799 5.149 4.350 -0.000 0.000 0.303 95 T C -1.869 172.669 174.700 -0.270 0.000 1.310 95 T CA -0.336 61.283 62.100 -0.801 0.000 1.007 95 T CB 1.946 70.480 68.868 -0.557 0.000 1.335 95 T HN 0.753 nan 8.240 nan 0.000 0.504 96 A N 1.064 123.905 122.820 0.034 0.000 2.610 96 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 96 A C -0.224 177.495 177.584 0.225 0.000 1.086 96 A CA -0.418 51.766 52.037 0.245 0.000 0.677 96 A CB 1.101 20.366 19.000 0.441 0.000 1.278 96 A HN 1.138 nan 8.150 nan 0.000 0.414 97 T N -0.139 114.560 114.554 0.243 0.000 2.889 97 T HA 0.545 4.895 4.350 -0.000 0.000 0.291 97 T C 0.528 175.252 174.700 0.041 0.000 0.995 97 T CA 0.328 62.547 62.100 0.199 0.000 1.092 97 T CB 0.516 69.524 68.868 0.234 0.000 0.954 97 T HN 1.531 nan 8.240 nan 0.000 0.506 98 T N 1.392 115.954 114.554 0.014 0.000 2.928 98 T HA 0.164 4.513 4.350 -0.000 0.000 0.305 98 T C 0.731 175.457 174.700 0.044 0.000 1.035 98 T CA -0.644 61.410 62.100 -0.077 0.000 1.145 98 T CB -0.040 68.820 68.868 -0.014 0.000 0.963 98 T HN 0.420 nan 8.240 nan 0.000 0.545 99 F N 1.534 121.533 119.950 0.081 0.000 2.269 99 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 99 F C 2.081 177.916 175.800 0.058 0.000 1.082 99 F CA 0.573 58.622 58.000 0.081 0.000 1.360 99 F CB -0.768 38.283 39.000 0.085 0.000 1.041 99 F HN 0.735 nan 8.300 nan 0.000 0.512 100 D N 0.394 120.908 120.400 0.190 0.000 2.125 100 D HA -0.010 4.630 4.640 -0.000 0.000 0.266 100 D C 2.223 178.572 176.300 0.082 0.000 1.124 100 D CA 0.801 54.871 54.000 0.117 0.000 0.913 100 D CB -0.992 39.859 40.800 0.085 0.000 0.964 100 D HN 0.096 nan 8.370 nan 0.000 0.370 101 A N 0.015 122.866 122.820 0.053 0.000 1.940 101 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 101 A C 2.010 179.605 177.584 0.019 0.000 1.176 101 A CA 2.702 54.757 52.037 0.030 0.000 0.631 101 A CB -1.345 17.664 19.000 0.015 0.000 0.814 101 A HN 1.088 nan 8.150 nan 0.000 0.446 102 G N -0.887 107.935 108.800 0.036 0.000 2.225 102 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 102 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 102 G C -0.146 174.760 174.900 0.010 0.000 1.060 102 G CA 0.568 45.694 45.100 0.042 0.000 0.833 102 G HN 0.826 nan 8.290 nan 0.000 0.498 103 E N -0.018 120.180 120.200 -0.004 0.000 2.195 103 E HA 0.609 4.959 4.350 -0.000 0.000 0.271 103 E C 0.722 177.325 176.600 0.004 0.000 0.923 103 E CA -1.403 54.948 56.400 -0.081 0.000 0.790 103 E CB 1.108 30.731 29.700 -0.128 0.000 1.155 103 E HN 0.426 nan 8.360 nan 0.000 0.402 104 W N 2.422 123.710 121.300 -0.021 0.000 2.576 104 W HA 0.657 5.317 4.660 -0.000 0.000 0.360 104 W C -0.907 175.577 176.519 -0.059 0.000 1.109 104 W CA -0.888 56.433 57.345 -0.041 0.000 1.237 104 W CB 0.790 30.220 29.460 -0.050 0.000 1.369 104 W HN 0.534 nan 8.180 nan 0.000 0.609 105 T N -0.231 114.492 114.554 0.283 0.000 2.916 105 T HA 0.656 5.005 4.350 -0.000 0.000 0.305 105 T C -1.851 172.903 174.700 0.089 0.000 1.119 105 T CA -0.755 61.392 62.100 0.079 0.000 1.008 105 T CB 2.184 71.010 68.868 -0.070 0.000 1.129 105 T HN 0.428 nan 8.240 nan 0.000 0.480 106 L N 2.014 123.230 121.223 -0.012 0.000 2.431 106 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 106 L C -1.146 175.572 176.870 -0.254 0.000 0.978 106 L CA -0.500 54.294 54.840 -0.077 0.000 0.822 106 L CB 2.091 44.210 42.059 0.100 0.000 1.310 106 L HN 0.842 nan 8.230 nan 0.000 0.409 107 H N 2.854 121.949 119.070 0.041 0.000 2.551 107 H HA 0.624 5.179 4.556 -0.000 0.000 0.321 107 H C -0.477 174.888 175.328 0.061 0.000 1.028 107 H CA -0.190 55.899 56.048 0.068 0.000 1.215 107 H CB 1.919 31.723 29.762 0.070 0.000 1.414 107 H HN 0.621 nan 8.280 nan 0.000 0.480 108 T N 1.558 116.203 114.554 0.152 0.000 2.630 108 T HA 0.432 4.782 4.350 -0.000 0.000 0.300 108 T C -1.163 173.550 174.700 0.022 0.000 1.261 108 T CA -0.313 61.864 62.100 0.129 0.000 1.060 108 T CB 0.999 69.945 68.868 0.129 0.000 1.670 108 T HN 0.377 nan 8.240 nan 0.000 0.473 109 V N 0.252 120.159 119.914 -0.012 0.000 3.001 109 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 109 V C -0.420 175.568 176.094 -0.177 0.000 1.099 109 V CA -1.056 61.125 62.300 -0.198 0.000 0.989 109 V CB 1.616 33.191 31.823 -0.414 0.000 1.040 109 V HN 0.958 nan 8.190 nan 0.000 0.434 110 K N 3.894 124.152 120.400 -0.236 0.000 2.412 110 K HA 0.338 4.658 4.320 -0.000 0.000 0.284 110 K C -2.311 174.070 176.600 -0.364 0.000 1.046 110 K CA -1.348 54.713 56.287 -0.377 0.000 0.999 110 K CB 0.515 32.742 32.500 -0.455 0.000 0.941 110 K HN 0.667 nan 8.250 nan 0.000 0.474 111 P HA 0.021 nan 4.420 nan 0.000 0.269 111 P C -0.106 176.997 177.300 -0.328 0.000 1.209 111 P CA -0.263 62.629 63.100 -0.347 0.000 0.776 111 P CB 0.865 32.373 31.700 -0.320 0.000 0.876 112 G N 1.263 109.863 108.800 -0.334 0.000 2.616 112 G HA2 0.361 4.321 3.960 -0.000 0.000 0.268 112 G HA3 0.361 4.321 3.960 -0.000 0.000 0.268 112 G C -0.488 174.281 174.900 -0.218 0.000 1.213 112 G CA -0.542 44.407 45.100 -0.253 0.000 0.926 112 G HN 0.361 nan 8.290 nan 0.000 0.523 113 V N -0.055 119.776 119.914 -0.137 0.000 2.649 113 V HA 0.423 4.543 4.120 -0.000 0.000 0.292 113 V C 0.577 176.636 176.094 -0.059 0.000 1.055 113 V CA -0.195 62.064 62.300 -0.068 0.000 1.023 113 V CB 1.066 32.871 31.823 -0.029 0.000 0.992 113 V HN 0.780 nan 8.190 nan 0.000 0.480 114 V N 2.429 122.346 119.914 0.006 0.000 2.876 114 V HA 0.718 4.837 4.120 -0.000 0.000 0.312 114 V C -0.554 175.589 176.094 0.082 0.000 1.085 114 V CA -1.015 61.313 62.300 0.047 0.000 0.945 114 V CB 2.291 34.169 31.823 0.092 0.000 1.017 114 V HN 0.724 nan 8.190 nan 0.000 0.428 115 N N 3.326 122.063 118.700 0.062 0.000 2.508 115 N HA 0.397 5.137 4.740 -0.000 0.000 0.285 115 N C -0.213 175.326 175.510 0.047 0.000 1.144 115 N CA -0.320 52.758 53.050 0.047 0.000 0.978 115 N CB 1.140 39.645 38.487 0.029 0.000 1.180 115 N HN 1.052 nan 8.380 nan 0.000 0.484 116 N N -0.350 118.365 118.700 0.025 0.000 2.364 116 N HA 0.206 4.946 4.740 -0.000 0.000 0.264 116 N C 0.773 176.284 175.510 0.002 0.000 1.263 116 N CA -0.296 52.756 53.050 0.002 0.000 0.959 116 N CB -0.018 38.456 38.487 -0.020 0.000 1.204 116 N HN 0.420 nan 8.380 nan 0.000 0.550 117 A N -0.200 122.614 122.820 -0.009 0.000 1.940 117 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 117 A C 1.997 179.581 177.584 -0.001 0.000 1.176 117 A CA 2.261 54.295 52.037 -0.005 0.000 0.631 117 A CB -1.472 17.521 19.000 -0.011 0.000 0.814 117 A HN 0.918 nan 8.150 nan 0.000 0.446 118 A N -1.875 120.943 122.820 -0.003 0.000 2.235 118 A HA 0.402 4.721 4.320 -0.000 0.000 0.208 118 A C 1.781 179.366 177.584 0.002 0.000 1.172 118 A CA 1.196 53.233 52.037 -0.001 0.000 0.786 118 A CB -1.077 17.922 19.000 -0.003 0.000 0.804 118 A HN 1.959 nan 8.150 nan 0.000 0.479 119 G N -1.664 107.139 108.800 0.005 0.000 2.143 119 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.249 119 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.249 119 G C 0.110 175.014 174.900 0.008 0.000 0.981 119 G CA 0.153 45.258 45.100 0.008 0.000 0.665 119 G HN 0.865 nan 8.290 nan 0.000 0.528 120 V N 2.291 122.209 119.914 0.007 0.000 2.465 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.279 120 V C -1.334 174.769 176.094 0.016 0.000 1.045 120 V CA -1.694 60.610 62.300 0.008 0.000 0.938 120 V CB 1.473 33.298 31.823 0.003 0.000 0.986 120 V HN 0.203 nan 8.190 nan 0.000 0.467 121 P HA 0.201 nan 4.420 nan 0.000 0.271 121 P C -0.643 176.686 177.300 0.048 0.000 1.216 121 P CA -0.045 63.074 63.100 0.033 0.000 0.771 121 P CB 0.676 32.391 31.700 0.025 0.000 0.864 122 M N 1.962 121.610 119.600 0.079 0.000 2.367 122 M HA 0.480 4.960 4.480 -0.000 0.000 0.339 122 M C 0.652 177.066 176.300 0.189 0.000 1.177 122 M CA -0.787 54.583 55.300 0.118 0.000 1.068 122 M CB 1.815 34.482 32.600 0.112 0.000 1.602 122 M HN 0.341 nan 8.290 nan 0.000 0.457 123 A N 3.315 126.295 122.820 0.266 0.000 2.386 123 A HA 0.477 4.797 4.320 -0.000 0.000 0.248 123 A C -2.433 175.376 177.584 0.374 0.000 1.082 123 A CA -1.258 50.964 52.037 0.309 0.000 0.789 123 A CB -0.708 18.493 19.000 0.334 0.000 1.025 123 A HN 0.438 nan 8.150 nan 0.000 0.490 124 P HA 0.103 nan 4.420 nan 0.000 0.261 124 P C -0.590 176.803 177.300 0.155 0.000 1.183 124 P CA 1.076 64.245 63.100 0.116 0.000 0.761 124 P CB 0.157 31.872 31.700 0.025 0.000 0.785 125 H N 1.852 120.842 119.070 -0.133 0.000 3.017 125 H HA 0.545 5.101 4.556 -0.000 0.000 0.346 125 H C -1.401 173.793 175.328 -0.222 0.000 1.286 125 H CA -1.060 54.738 56.048 -0.416 0.000 1.120 125 H CB 0.883 30.112 29.762 -0.887 0.000 1.860 125 H HN 0.167 nan 8.280 nan 0.000 0.542 126 I N 2.202 122.632 120.570 -0.233 0.000 2.406 126 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 126 I C -0.455 175.656 176.117 -0.010 0.000 0.999 126 I CA -0.814 60.405 61.300 -0.135 0.000 1.124 126 I CB 1.626 39.545 38.000 -0.135 0.000 1.289 126 I HN 0.392 nan 8.210 nan 0.000 0.441 127 N N 7.803 126.585 118.700 0.137 0.000 2.444 127 N HA 0.488 5.228 4.740 -0.000 0.000 0.271 127 N C -0.692 174.951 175.510 0.222 0.000 1.069 127 N CA -0.088 53.106 53.050 0.242 0.000 0.965 127 N CB 2.007 40.704 38.487 0.349 0.000 1.092 127 N HN 0.430 nan 8.380 nan 0.000 0.476 128 I N 0.786 121.490 120.570 0.223 0.000 2.530 128 I HA 0.246 4.416 4.170 -0.000 0.000 0.297 128 I C -0.060 176.210 176.117 0.254 0.000 1.011 128 I CA -0.596 60.805 61.300 0.169 0.000 1.107 128 I CB 1.821 39.889 38.000 0.114 0.000 1.285 128 I HN 0.223 nan 8.210 nan 0.000 0.436 129 S N 5.769 121.556 115.700 0.146 0.000 2.605 129 S HA 0.544 5.014 4.470 -0.000 0.000 0.308 129 S C -0.866 173.638 174.600 -0.160 0.000 1.113 129 S CA -0.446 57.773 58.200 0.032 0.000 1.049 129 S CB 1.628 64.884 63.200 0.092 0.000 1.001 129 S HN 0.384 nan 8.310 nan 0.000 0.480 130 L N 4.330 125.377 121.223 -0.294 0.000 2.307 130 L HA 0.794 5.133 4.340 -0.000 0.000 0.284 130 L C -1.782 174.866 176.870 -0.371 0.000 1.023 130 L CA -0.134 54.574 54.840 -0.221 0.000 0.810 130 L CB 0.259 42.252 42.059 -0.109 0.000 1.231 130 L HN 0.529 nan 8.230 nan 0.000 0.423 131 F N 4.146 124.141 119.950 0.075 0.000 2.576 131 F HA 0.934 5.460 4.527 -0.001 0.000 0.313 131 F C 0.186 176.053 175.800 0.112 0.000 1.078 131 F CA -0.097 57.978 58.000 0.125 0.000 0.921 131 F CB 2.053 41.203 39.000 0.249 0.000 1.232 131 F HN 0.765 nan 8.300 nan 0.000 0.459 132 A N 1.514 124.479 122.820 0.241 0.000 2.489 132 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 132 A C -1.265 176.349 177.584 0.050 0.000 1.004 132 A CA -1.285 50.827 52.037 0.125 0.000 0.626 132 A CB 1.102 20.161 19.000 0.098 0.000 1.345 132 A HN 0.882 nan 8.150 nan 0.000 0.447 133 R N 0.309 120.807 120.500 -0.004 0.000 2.623 133 R HA 0.475 4.814 4.340 -0.000 0.000 0.271 133 R C 0.951 177.241 176.300 -0.017 0.000 1.043 133 R CA 0.721 56.798 56.100 -0.038 0.000 1.083 133 R CB 0.246 30.492 30.300 -0.090 0.000 0.974 133 R HN 2.562 nan 8.270 nan 0.000 0.436 134 G N 2.342 111.130 108.800 -0.020 0.000 2.217 134 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.246 134 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.246 134 G C 0.103 174.989 174.900 -0.023 0.000 0.990 134 G CA 0.143 45.233 45.100 -0.017 0.000 0.627 134 G HN 0.594 nan 8.290 nan 0.000 0.522 135 I N 1.963 122.522 120.570 -0.019 0.000 2.359 135 I HA 0.273 4.442 4.170 -0.000 0.000 0.284 135 I C 0.936 177.041 176.117 -0.021 0.000 1.018 135 I CA -0.962 60.314 61.300 -0.041 0.000 1.173 135 I CB 1.181 39.146 38.000 -0.058 0.000 1.326 135 I HN -0.056 nan 8.210 nan 0.000 0.462 136 N N 5.222 123.897 118.700 -0.040 0.000 2.142 136 N HA 0.045 4.785 4.740 -0.000 0.000 0.186 136 N C 0.343 175.842 175.510 -0.018 0.000 1.023 136 N CA 1.317 54.353 53.050 -0.024 0.000 0.852 136 N CB 0.760 39.226 38.487 -0.034 0.000 0.998 136 N HN 0.513 nan 8.380 nan 0.000 0.424 137 I N 1.680 122.201 120.570 -0.082 0.000 2.533 137 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 137 I C -0.242 175.705 176.117 -0.284 0.000 1.056 137 I CA -0.896 60.321 61.300 -0.138 0.000 1.057 137 I CB 1.496 39.381 38.000 -0.192 0.000 1.240 137 I HN 0.141 nan 8.210 nan 0.000 0.423 138 H N 6.665 125.543 119.070 -0.321 0.000 2.929 138 H HA 0.179 4.735 4.556 -0.001 0.000 0.358 138 H C -1.311 173.628 175.328 -0.648 0.000 1.111 138 H CA -0.180 55.482 56.048 -0.643 0.000 1.409 138 H CB 0.444 29.435 29.762 -1.284 0.000 1.373 138 H HN 0.465 nan 8.280 nan 0.000 0.610 139 L N 2.955 123.815 121.223 -0.605 0.000 2.307 139 L HA 0.226 4.565 4.340 -0.000 0.000 0.282 139 L C 0.289 176.985 176.870 -0.290 0.000 1.051 139 L CA -0.609 53.880 54.840 -0.586 0.000 0.804 139 L CB 0.951 42.439 42.059 -0.952 0.000 1.197 139 L HN 0.563 nan 8.230 nan 0.000 0.431 140 H N 1.366 120.466 119.070 0.051 0.000 2.476 140 H HA 0.485 5.041 4.556 -0.001 0.000 0.328 140 H C -0.425 175.209 175.328 0.510 0.000 1.073 140 H CA -0.157 56.076 56.048 0.309 0.000 1.229 140 H CB 2.212 32.196 29.762 0.370 0.000 1.432 140 H HN 0.521 nan 8.280 nan 0.000 0.477 141 T N 2.361 117.295 114.554 0.633 0.000 2.812 141 T HA 0.572 4.921 4.350 -0.000 0.000 0.294 141 T C -0.812 174.190 174.700 0.503 0.000 1.159 141 T CA -0.753 61.653 62.100 0.510 0.000 1.008 141 T CB 1.818 70.915 68.868 0.383 0.000 1.289 141 T HN 0.603 nan 8.240 nan 0.000 0.514 142 R N 0.946 121.713 120.500 0.444 0.000 2.744 142 R HA 0.641 4.981 4.340 -0.000 0.000 0.279 142 R C -1.344 174.882 176.300 -0.123 0.000 0.977 142 R CA -0.846 55.367 56.100 0.189 0.000 0.906 142 R CB 2.107 32.527 30.300 0.200 0.000 1.197 142 R HN 0.510 nan 8.270 nan 0.000 0.463 143 L N 3.145 124.085 121.223 -0.472 0.000 2.325 143 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 143 L C -1.467 174.920 176.870 -0.806 0.000 1.004 143 L CA -0.586 53.698 54.840 -0.928 0.000 0.823 143 L CB 0.641 42.016 42.059 -1.140 0.000 1.236 143 L HN 0.578 nan 8.230 nan 0.000 0.415 144 Y N 3.571 123.533 120.300 -0.563 0.000 2.596 144 Y HA 0.560 5.110 4.550 -0.001 0.000 0.326 144 Y C -0.565 174.942 175.900 -0.655 0.000 1.167 144 Y CA -0.397 57.456 58.100 -0.412 0.000 1.246 144 Y CB 1.480 39.882 38.460 -0.097 0.000 1.347 144 Y HN 0.350 nan 8.280 nan 0.000 0.515 145 F N 0.608 120.578 119.950 0.034 0.000 2.469 145 F HA 0.225 4.751 4.527 -0.000 0.000 0.332 145 F C 0.950 176.794 175.800 0.074 0.000 1.103 145 F CA -1.297 56.650 58.000 -0.087 0.000 0.979 145 F CB 1.053 39.854 39.000 -0.331 0.000 1.137 145 F HN 0.545 nan 8.300 nan 0.000 0.463 146 D N 0.299 120.880 120.400 0.302 0.000 2.218 146 D HA -0.220 4.419 4.640 -0.000 0.000 0.204 146 D C 0.989 177.420 176.300 0.220 0.000 0.976 146 D CA 1.374 55.514 54.000 0.234 0.000 0.853 146 D CB -0.530 40.400 40.800 0.216 0.000 0.939 146 D HN 0.591 nan 8.370 nan 0.000 0.481 147 D N -0.110 120.462 120.400 0.287 0.000 2.319 147 D HA -0.075 4.565 4.640 -0.000 0.000 0.230 147 D C 0.323 176.707 176.300 0.140 0.000 1.094 147 D CA 0.094 54.214 54.000 0.201 0.000 0.856 147 D CB -0.209 40.724 40.800 0.222 0.000 0.915 147 D HN 0.160 nan 8.370 nan 0.000 0.517 148 E N -0.004 120.288 120.200 0.154 0.000 2.869 148 E HA 0.303 4.653 4.350 -0.000 0.000 0.207 148 E C 1.233 177.893 176.600 0.099 0.000 0.986 148 E CA -0.182 56.290 56.400 0.119 0.000 1.131 148 E CB 0.929 30.726 29.700 0.161 0.000 1.098 148 E HN 0.276 nan 8.360 nan 0.000 0.459 149 A N 0.925 123.794 122.820 0.081 0.000 1.903 149 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 149 A C 2.139 179.742 177.584 0.033 0.000 1.191 149 A CA 1.764 53.832 52.037 0.052 0.000 0.638 149 A CB -0.284 18.744 19.000 0.045 0.000 0.823 149 A HN 0.264 nan 8.150 nan 0.000 0.451 150 Q N -1.044 118.776 119.800 0.033 0.000 2.020 150 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 150 Q C 2.541 178.555 176.000 0.023 0.000 0.982 150 Q CA 1.588 57.404 55.803 0.022 0.000 0.838 150 Q CB -0.409 28.341 28.738 0.019 0.000 0.899 150 Q HN 0.702 nan 8.270 nan 0.000 0.423 151 A N 1.444 124.287 122.820 0.038 0.000 1.883 151 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 151 A C 1.764 179.373 177.584 0.041 0.000 1.186 151 A CA 1.777 53.843 52.037 0.049 0.000 0.624 151 A CB -0.719 18.326 19.000 0.074 0.000 0.822 151 A HN 0.329 nan 8.150 nan 0.000 0.444 152 N N 0.691 119.412 118.700 0.036 0.000 2.094 152 N HA -0.173 4.566 4.740 -0.000 0.000 0.191 152 N C 1.765 177.229 175.510 -0.077 0.000 1.023 152 N CA 1.785 54.807 53.050 -0.046 0.000 0.857 152 N CB -0.693 37.765 38.487 -0.049 0.000 1.013 152 N HN 0.496 nan 8.380 nan 0.000 0.426 153 A N 0.509 123.307 122.820 -0.036 0.000 2.070 153 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 153 A C 1.811 179.377 177.584 -0.030 0.000 1.159 153 A CA 1.286 53.303 52.037 -0.033 0.000 0.656 153 A CB -0.147 18.843 19.000 -0.016 0.000 0.800 153 A HN 0.259 nan 8.150 nan 0.000 0.453 154 K N -1.517 118.871 120.400 -0.020 0.000 2.373 154 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 154 K C -0.137 176.455 176.600 -0.013 0.000 1.025 154 K CA -0.322 55.957 56.287 -0.012 0.000 1.115 154 K CB 0.169 32.669 32.500 0.001 0.000 0.858 154 K HN 0.386 nan 8.250 nan 0.000 0.525 155 C N 3.662 122.945 119.300 -0.030 0.000 2.627 155 C HA 0.131 4.591 4.460 -0.000 0.000 0.404 155 C C -0.936 174.032 174.990 -0.036 0.000 1.340 155 C CA -1.930 57.074 59.018 -0.023 0.000 1.758 155 C CB 0.371 28.079 27.740 -0.054 0.000 2.501 155 C HN 0.336 nan 8.230 nan 0.000 0.588 156 P HA -0.091 nan 4.420 nan 0.000 0.222 156 P C 1.409 178.683 177.300 -0.043 0.000 1.147 156 P CA 1.323 64.407 63.100 -0.028 0.000 0.790 156 P CB 0.108 31.793 31.700 -0.024 0.000 0.780 157 V N -0.323 119.556 119.914 -0.059 0.000 2.374 157 V HA -0.119 4.000 4.120 -0.000 0.000 0.241 157 V C 2.549 178.624 176.094 -0.031 0.000 1.034 157 V CA 0.966 63.213 62.300 -0.088 0.000 1.037 157 V CB -1.165 30.545 31.823 -0.189 0.000 0.682 157 V HN -0.009 nan 8.190 nan 0.000 0.463 158 L N 0.927 122.107 121.223 -0.072 0.000 2.079 158 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 158 L C 2.128 178.968 176.870 -0.049 0.000 1.081 158 L CA 1.812 56.582 54.840 -0.117 0.000 0.752 158 L CB -1.010 40.821 42.059 -0.380 0.000 0.896 158 L HN 0.347 nan 8.230 nan 0.000 0.433 159 N N -0.772 117.901 118.700 -0.045 0.000 2.453 159 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 159 N C 1.783 177.295 175.510 0.003 0.000 1.041 159 N CA 0.801 53.838 53.050 -0.023 0.000 0.900 159 N CB -0.039 38.432 38.487 -0.025 0.000 0.961 159 N HN 0.403 nan 8.380 nan 0.000 0.443 160 L N 0.700 121.936 121.223 0.021 0.000 2.291 160 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 160 L C 0.602 177.511 176.870 0.065 0.000 1.120 160 L CA 0.368 55.235 54.840 0.045 0.000 0.799 160 L CB -0.126 41.965 42.059 0.054 0.000 0.925 160 L HN 0.008 nan 8.230 nan 0.000 0.446 161 I N 0.509 121.121 120.570 0.071 0.000 2.406 161 I HA -0.060 4.109 4.170 -0.000 0.000 0.293 161 I C 1.432 177.562 176.117 0.023 0.000 1.101 161 I CA 0.093 61.428 61.300 0.058 0.000 1.334 161 I CB 0.534 38.567 38.000 0.054 0.000 1.421 161 I HN 0.177 nan 8.210 nan 0.000 0.513 162 E N 4.162 124.375 120.200 0.023 0.000 2.086 162 E HA -0.222 4.128 4.350 -0.000 0.000 0.205 162 E C 0.359 176.960 176.600 0.002 0.000 1.027 162 E CA 1.301 57.708 56.400 0.012 0.000 0.830 162 E CB 0.127 29.834 29.700 0.012 0.000 0.751 162 E HN 0.580 nan 8.360 nan 0.000 0.456 163 Q N 0.051 119.850 119.800 -0.003 0.000 2.322 163 Q HA 0.113 4.452 4.340 -0.000 0.000 0.256 163 Q C -1.921 174.070 176.000 -0.016 0.000 0.960 163 Q CA -1.804 53.993 55.803 -0.010 0.000 0.934 163 Q CB 1.156 29.887 28.738 -0.013 0.000 1.200 163 Q HN 0.064 nan 8.270 nan 0.000 0.435 164 P HA -0.223 nan 4.420 nan 0.000 0.217 164 P C 0.740 178.026 177.300 -0.023 0.000 1.151 164 P CA 1.506 64.594 63.100 -0.020 0.000 0.849 164 P CB 0.457 32.147 31.700 -0.017 0.000 0.787 165 Q N -0.683 119.104 119.800 -0.022 0.000 2.170 165 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 165 Q C 2.184 178.165 176.000 -0.032 0.000 0.976 165 Q CA 1.313 57.101 55.803 -0.024 0.000 0.858 165 Q CB -0.711 28.013 28.738 -0.023 0.000 0.907 165 Q HN 0.326 nan 8.270 nan 0.000 0.433 166 R N 0.156 120.634 120.500 -0.036 0.000 2.119 166 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 166 R C 2.155 178.424 176.300 -0.051 0.000 1.088 166 R CA 0.642 56.711 56.100 -0.052 0.000 0.984 166 R CB -0.069 30.198 30.300 -0.055 0.000 0.884 166 R HN 0.241 nan 8.270 nan 0.000 0.447 167 R N 1.104 121.581 120.500 -0.038 0.000 2.091 167 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 167 R C 1.959 178.243 176.300 -0.027 0.000 1.136 167 R CA 1.511 57.587 56.100 -0.040 0.000 0.959 167 R CB -0.206 30.061 30.300 -0.055 0.000 0.856 167 R HN 0.338 nan 8.270 nan 0.000 0.437 168 E N -0.088 120.101 120.200 -0.019 0.000 2.209 168 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 168 E C 1.910 178.526 176.600 0.027 0.000 0.993 168 E CA 1.690 58.092 56.400 0.003 0.000 0.819 168 E CB -0.158 29.541 29.700 -0.003 0.000 0.745 168 E HN 0.477 nan 8.360 nan 0.000 0.477 169 T N -0.994 113.563 114.554 0.005 0.000 3.007 169 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 169 T C 1.544 176.321 174.700 0.128 0.000 1.107 169 T CA 0.654 62.756 62.100 0.004 0.000 1.118 169 T CB -0.100 68.718 68.868 -0.082 0.000 0.889 169 T HN 0.109 nan 8.240 nan 0.000 0.506 170 L N 0.063 121.390 121.223 0.174 0.000 2.628 170 L HA 0.476 4.815 4.340 -0.000 0.000 0.229 170 L C 0.045 177.088 176.870 0.288 0.000 1.137 170 L CA -0.208 54.830 54.840 0.331 0.000 0.909 170 L CB -0.002 42.216 42.059 0.265 0.000 1.137 170 L HN 0.261 nan 8.230 nan 0.000 0.470 171 I N 0.735 121.443 120.570 0.230 0.000 2.312 171 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 171 I C 0.668 176.906 176.117 0.202 0.000 1.008 171 I CA -0.278 61.114 61.300 0.155 0.000 1.226 171 I CB 1.481 39.546 38.000 0.108 0.000 1.371 171 I HN -0.049 nan 8.210 nan 0.000 0.468 172 A N 5.110 127.986 122.820 0.093 0.000 2.425 172 A HA 0.620 4.940 4.320 -0.000 0.000 0.249 172 A C 0.372 178.134 177.584 0.297 0.000 1.084 172 A CA -0.447 51.712 52.037 0.204 0.000 0.781 172 A CB 0.184 19.172 19.000 -0.019 0.000 1.019 172 A HN 0.714 nan 8.150 nan 0.000 0.490 173 K N 2.702 123.278 120.400 0.294 0.000 2.253 173 K HA 0.432 4.752 4.320 -0.000 0.000 0.277 173 K C 0.210 176.935 176.600 0.209 0.000 1.053 173 K CA -0.522 55.906 56.287 0.234 0.000 0.892 173 K CB 0.363 32.941 32.500 0.130 0.000 1.102 173 K HN 0.922 nan 8.250 nan 0.000 0.469 174 R N 1.376 121.975 120.500 0.165 0.000 2.570 174 R HA 0.345 4.685 4.340 -0.000 0.000 0.277 174 R C 0.178 176.378 176.300 -0.166 0.000 1.039 174 R CA 0.757 56.708 56.100 -0.249 0.000 1.065 174 R CB -0.245 29.926 30.300 -0.214 0.000 0.964 174 R HN 1.005 nan 8.270 nan 0.000 0.428 175 C N 0.782 119.935 119.300 -0.244 0.000 3.258 175 C HA 0.728 5.188 4.460 -0.000 0.000 0.376 175 C C -1.148 173.751 174.990 -0.152 0.000 1.869 175 C CA -0.996 57.940 59.018 -0.138 0.000 1.189 175 C CB 1.367 29.060 27.740 -0.078 0.000 2.230 175 C HN 0.851 nan 8.230 nan 0.000 0.432 176 E N -0.523 119.622 120.200 -0.091 0.000 2.308 176 E HA 0.748 5.098 4.350 -0.000 0.000 0.275 176 E C -1.806 174.768 176.600 -0.043 0.000 0.890 176 E CA -0.398 55.961 56.400 -0.068 0.000 0.754 176 E CB 2.171 31.841 29.700 -0.050 0.000 1.207 176 E HN 0.752 nan 8.360 nan 0.000 0.426 177 V N 4.491 124.388 119.914 -0.028 0.000 2.482 177 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 177 V C -0.946 175.149 176.094 0.002 0.000 1.026 177 V CA -0.835 61.458 62.300 -0.013 0.000 0.856 177 V CB 1.758 33.574 31.823 -0.012 0.000 1.001 177 V HN 0.934 nan 8.190 nan 0.000 0.424 178 D N 3.861 124.262 120.400 0.002 0.000 2.697 178 D HA -0.185 4.455 4.640 -0.000 0.000 0.238 178 D C 1.306 177.608 176.300 0.004 0.000 1.152 178 D CA 1.431 55.435 54.000 0.007 0.000 0.666 178 D CB -0.978 39.832 40.800 0.017 0.000 1.037 178 D HN 1.480 nan 8.370 nan 0.000 0.423 179 G N 0.018 108.815 108.800 -0.004 0.000 2.296 179 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.282 179 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.282 179 G C 0.268 175.165 174.900 -0.006 0.000 1.014 179 G CA 1.196 46.291 45.100 -0.008 0.000 0.812 179 G HN 0.701 nan 8.290 nan 0.000 0.508 180 K N 0.345 120.744 120.400 -0.003 0.000 2.221 180 K HA 0.624 4.944 4.320 -0.000 0.000 0.258 180 K C 0.431 177.022 176.600 -0.016 0.000 0.944 180 K CA -0.427 55.865 56.287 0.008 0.000 0.823 180 K CB 0.986 33.507 32.500 0.036 0.000 1.113 180 K HN -0.021 nan 8.250 nan 0.000 0.431 181 T N 2.673 117.217 114.554 -0.016 0.000 2.817 181 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 181 T C -0.410 174.248 174.700 -0.069 0.000 0.958 181 T CA -0.052 62.004 62.100 -0.073 0.000 1.157 181 T CB 0.683 69.522 68.868 -0.048 0.000 0.898 181 T HN 0.657 nan 8.240 nan 0.000 0.536 182 A N 3.331 126.049 122.820 -0.169 0.000 2.479 182 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 182 A C -1.798 175.618 177.584 -0.280 0.000 1.121 182 A CA -0.903 51.075 52.037 -0.098 0.000 0.743 182 A CB 1.393 20.360 19.000 -0.054 0.000 1.323 182 A HN 0.748 nan 8.150 nan 0.000 0.415 183 Y N -0.299 120.042 120.300 0.069 0.000 2.433 183 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 183 Y C 0.139 176.059 175.900 0.034 0.000 1.026 183 Y CA -0.461 57.695 58.100 0.093 0.000 1.037 183 Y CB 2.016 40.582 38.460 0.176 0.000 1.245 183 Y HN 0.796 nan 8.280 nan 0.000 0.443 184 R N 3.259 123.863 120.500 0.172 0.000 2.265 184 R HA 0.523 4.863 4.340 -0.000 0.000 0.319 184 R C -1.905 174.509 176.300 0.189 0.000 1.006 184 R CA -0.431 55.711 56.100 0.070 0.000 0.880 184 R CB 0.538 30.849 30.300 0.017 0.000 1.077 184 R HN 0.645 nan 8.270 nan 0.000 0.454 185 F N 4.935 124.861 119.950 -0.040 0.000 2.646 185 F HA 0.343 4.869 4.527 -0.001 0.000 0.364 185 F C -1.233 174.631 175.800 0.107 0.000 1.137 185 F CA -0.992 57.048 58.000 0.067 0.000 1.085 185 F CB 0.919 40.007 39.000 0.146 0.000 1.331 185 F HN 0.519 nan 8.300 nan 0.000 0.472 186 D N 6.125 126.353 120.400 -0.286 0.000 2.210 186 D HA 0.417 5.056 4.640 -0.000 0.000 0.249 186 D C -0.097 175.950 176.300 -0.422 0.000 1.062 186 D CA 0.194 54.080 54.000 -0.191 0.000 0.891 186 D CB 2.308 43.121 40.800 0.022 0.000 1.186 186 D HN 0.416 nan 8.370 nan 0.000 0.432 187 I N 2.011 122.491 120.570 -0.150 0.000 2.433 187 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 187 I C 0.191 176.374 176.117 0.109 0.000 1.001 187 I CA -0.705 60.535 61.300 -0.100 0.000 1.119 187 I CB 1.352 39.382 38.000 0.050 0.000 1.289 187 I HN -0.033 nan 8.210 nan 0.000 0.438 188 R N 6.665 127.204 120.500 0.065 0.000 2.371 188 R HA 0.441 4.781 4.340 -0.000 0.000 0.312 188 R C 0.580 176.981 176.300 0.168 0.000 0.980 188 R CA -0.529 55.643 56.100 0.121 0.000 0.867 188 R CB 1.613 31.912 30.300 -0.001 0.000 1.163 188 R HN 0.680 nan 8.270 nan 0.000 0.492 189 I N 0.711 121.423 120.570 0.237 0.000 2.361 189 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 189 I C 0.975 177.230 176.117 0.231 0.000 1.133 189 I CA 1.544 63.022 61.300 0.296 0.000 1.413 189 I CB 0.092 38.174 38.000 0.137 0.000 1.073 189 I HN 0.489 nan 8.210 nan 0.000 0.424 190 Q N -0.540 119.339 119.800 0.131 0.000 2.377 190 Q HA 0.472 4.812 4.340 -0.000 0.000 0.279 190 Q C -0.289 175.733 176.000 0.035 0.000 1.049 190 Q CA 0.100 55.950 55.803 0.078 0.000 0.825 190 Q CB 2.301 31.074 28.738 0.058 0.000 1.401 190 Q HN 0.297 nan 8.270 nan 0.000 0.404 191 G N 2.123 110.932 108.800 0.015 0.000 2.527 191 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.227 191 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.227 191 G C -0.671 174.212 174.900 -0.029 0.000 1.291 191 G CA -0.085 45.008 45.100 -0.011 0.000 0.904 191 G HN 0.736 nan 8.290 nan 0.000 0.577 192 E N 1.407 121.580 120.200 -0.045 0.000 2.585 192 E HA 0.348 4.697 4.350 -0.000 0.000 0.252 192 E C 1.442 177.999 176.600 -0.073 0.000 0.981 192 E CA 1.410 57.775 56.400 -0.058 0.000 0.943 192 E CB -0.586 29.073 29.700 -0.068 0.000 0.923 192 E HN 2.380 nan 8.360 nan 0.000 0.486 193 G N 3.905 112.664 108.800 -0.069 0.000 2.153 193 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.252 193 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.252 193 G C 0.112 174.957 174.900 -0.091 0.000 0.994 193 G CA 0.436 45.487 45.100 -0.082 0.000 0.698 193 G HN 0.699 nan 8.290 nan 0.000 0.521 194 E N 1.136 121.293 120.200 -0.073 0.000 2.558 194 E HA 0.239 4.589 4.350 -0.000 0.000 0.255 194 E C 0.679 177.175 176.600 -0.174 0.000 0.968 194 E CA 0.527 56.884 56.400 -0.071 0.000 0.939 194 E CB 0.208 29.894 29.700 -0.024 0.000 0.921 194 E HN 0.273 nan 8.360 nan 0.000 0.477 195 T N 3.355 117.736 114.554 -0.288 0.000 2.930 195 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 195 T C 0.059 174.245 174.700 -0.857 0.000 1.045 195 T CA -0.709 61.074 62.100 -0.528 0.000 1.134 195 T CB 1.073 69.574 68.868 -0.612 0.000 0.961 195 T HN 0.287 nan 8.240 nan 0.000 0.545 196 V N 3.640 123.182 119.914 -0.620 0.000 2.655 196 V HA 0.240 4.360 4.120 -0.000 0.000 0.300 196 V C -0.390 175.138 176.094 -0.944 0.000 1.044 196 V CA 0.330 62.254 62.300 -0.626 0.000 1.095 196 V CB -0.193 31.355 31.823 -0.459 0.000 0.952 196 V HN 0.640 nan 8.190 nan 0.000 0.485 197 F N 4.302 124.038 119.950 -0.357 0.000 2.540 197 F HA 0.679 5.206 4.527 -0.000 0.000 0.317 197 F C -0.269 175.373 175.800 -0.264 0.000 1.104 197 F CA -0.901 56.934 58.000 -0.275 0.000 0.913 197 F CB 1.454 40.390 39.000 -0.107 0.000 1.170 197 F HN 0.239 nan 8.300 nan 0.000 0.450 198 F N 0.619 120.783 119.950 0.358 0.000 2.497 198 F HA 0.516 5.043 4.527 -0.001 0.000 0.331 198 F C -0.125 175.782 175.800 0.178 0.000 1.060 198 F CA -0.936 57.232 58.000 0.279 0.000 0.989 198 F CB 1.103 40.328 39.000 0.374 0.000 1.245 198 F HN 0.273 nan 8.300 nan 0.000 0.486 199 D N 0.635 121.248 120.400 0.355 0.000 2.646 199 D HA 0.589 5.229 4.640 -0.000 0.000 0.245 199 D C -1.209 175.163 176.300 0.120 0.000 1.099 199 D CA -0.200 53.843 54.000 0.072 0.000 0.849 199 D CB 1.372 42.209 40.800 0.062 0.000 1.448 199 D HN 0.289 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.968 119.950 0.029 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 200 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574