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 2qnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SERRLGVRAW VKENRGSFQP PVCNKLXHQE QLKVXFIGGP NTRKDYHIEE DATA SEQUENCE GEEVFYQLEG DXVLRVLEQG KHRDVVIRQG EIFLLPARVP HSPQRFANTV DATA SEQUENCE GLVVERRRLE TELDGLRYYV GDTXDVLFEK WFYCKDLGTQ LAPIIQEFFS DATA SEQUENCE SEQYRTGKPI PDQLLKEPPF PLSTRSIXEP XSLDAWLDSH HRELQAGTPL DATA SEQUENCE SLFGDTYETQ VIAYGQGSSE GLRQNVDVWL WQLEGSSVVT XGGRRLSLAP DATA SEQUENCE DDSLLVLAGT SYAWERTQGS VALSVTQDPA CKKPLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 2 E N 3.227 123.439 120.200 0.020 0.000 2.478 2 E HA 0.051 4.400 4.350 -0.000 0.000 0.198 2 E C 1.095 177.736 176.600 0.070 0.000 1.046 2 E CA 0.151 56.577 56.400 0.043 0.000 0.870 2 E CB 0.048 29.774 29.700 0.043 0.000 0.818 2 E HN 0.373 nan 8.360 nan 0.000 0.527 3 R N 1.129 121.662 120.500 0.054 0.000 2.317 3 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 3 R C 0.489 176.840 176.300 0.085 0.000 0.914 3 R CA -0.021 56.140 56.100 0.102 0.000 1.060 3 R CB -0.219 30.067 30.300 -0.024 0.000 1.015 3 R HN 0.134 nan 8.270 nan 0.000 0.498 4 R N 1.324 121.847 120.500 0.038 0.000 2.216 4 R HA 0.330 4.670 4.340 -0.000 0.000 0.332 4 R C -0.944 175.388 176.300 0.054 0.000 1.056 4 R CA -0.037 56.076 56.100 0.021 0.000 0.901 4 R CB 0.282 30.580 30.300 -0.003 0.000 1.039 4 R HN -0.051 nan 8.270 nan 0.000 0.456 5 L N 3.360 124.616 121.223 0.054 0.000 2.431 5 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 5 L C 0.318 177.217 176.870 0.049 0.000 0.978 5 L CA -1.222 53.653 54.840 0.058 0.000 0.822 5 L CB 2.247 44.300 42.059 -0.010 0.000 1.310 5 L HN 0.769 nan 8.230 nan 0.000 0.409 6 G N 1.287 110.140 108.800 0.088 0.000 2.358 6 G HA2 0.380 4.340 3.960 -0.000 0.000 0.273 6 G HA3 0.380 4.340 3.960 -0.000 0.000 0.273 6 G C 0.836 175.795 174.900 0.098 0.000 1.215 6 G CA -0.391 44.770 45.100 0.103 0.000 0.910 6 G HN 0.418 nan 8.290 nan 0.000 0.467 7 V N 3.605 123.557 119.914 0.062 0.000 2.261 7 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 7 V C 3.014 179.145 176.094 0.061 0.000 1.047 7 V CA 1.759 64.036 62.300 -0.038 0.000 1.015 7 V CB -0.530 31.165 31.823 -0.214 0.000 0.642 7 V HN 0.651 nan 8.190 nan 0.000 0.446 8 R N 0.319 120.912 120.500 0.156 0.000 2.096 8 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 8 R C 2.323 178.690 176.300 0.111 0.000 1.127 8 R CA 1.514 57.699 56.100 0.142 0.000 0.968 8 R CB -0.998 29.402 30.300 0.168 0.000 0.861 8 R HN 0.550 nan 8.270 nan 0.000 0.440 9 A N -0.695 122.197 122.820 0.120 0.000 1.902 9 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 9 A C 2.039 179.684 177.584 0.102 0.000 1.181 9 A CA 1.398 53.495 52.037 0.099 0.000 0.623 9 A CB -0.975 18.086 19.000 0.102 0.000 0.818 9 A HN 0.623 nan 8.150 nan 0.000 0.443 10 W N 0.414 121.668 121.300 -0.075 0.000 2.388 10 W HA -0.129 4.531 4.660 -0.000 0.000 0.294 10 W C 1.946 178.402 176.519 -0.104 0.000 1.212 10 W CA 1.952 59.230 57.345 -0.112 0.000 1.271 10 W CB -0.138 29.216 29.460 -0.176 0.000 1.126 10 W HN 0.105 nan 8.180 nan 0.000 0.535 11 V N 1.269 121.252 119.914 0.114 0.000 2.343 11 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 11 V C 2.417 178.543 176.094 0.055 0.000 1.051 11 V CA 2.425 64.764 62.300 0.065 0.000 1.036 11 V CB -1.048 30.764 31.823 -0.020 0.000 0.654 11 V HN 0.210 nan 8.190 nan 0.000 0.451 12 K N 0.202 120.611 120.400 0.014 0.000 2.026 12 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 12 K C 2.177 178.729 176.600 -0.080 0.000 1.048 12 K CA 1.984 58.270 56.287 -0.001 0.000 0.929 12 K CB -0.147 32.360 32.500 0.012 0.000 0.713 12 K HN 0.425 nan 8.250 nan 0.000 0.439 13 E N 0.946 121.058 120.200 -0.147 0.000 2.153 13 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 13 E C 0.328 176.730 176.600 -0.329 0.000 0.988 13 E CA 1.671 57.942 56.400 -0.217 0.000 0.811 13 E CB -0.022 29.540 29.700 -0.230 0.000 0.746 13 E HN 0.410 nan 8.360 nan 0.000 0.466 14 N N -0.570 117.849 118.700 -0.468 0.000 2.273 14 N HA 0.133 4.873 4.740 -0.000 0.000 0.231 14 N C 0.772 175.934 175.510 -0.579 0.000 1.134 14 N CA -0.187 52.489 53.050 -0.622 0.000 0.856 14 N CB 0.380 38.231 38.487 -1.059 0.000 1.068 14 N HN -0.035 nan 8.380 nan 0.000 0.510 15 R N 0.733 121.084 120.500 -0.248 0.000 2.105 15 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 15 R C 2.009 178.190 176.300 -0.198 0.000 1.135 15 R CA 1.563 57.631 56.100 -0.054 0.000 0.967 15 R CB -0.683 29.631 30.300 0.023 0.000 0.861 15 R HN 0.292 nan 8.270 nan 0.000 0.442 16 G N -1.446 107.201 108.800 -0.254 0.000 2.509 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 16 G C 1.223 175.942 174.900 -0.302 0.000 1.124 16 G CA 0.760 45.732 45.100 -0.212 0.000 0.776 16 G HN 0.354 nan 8.290 nan 0.000 0.547 17 S N 0.436 115.792 115.700 -0.574 0.000 2.447 17 S HA 0.040 4.509 4.470 -0.000 0.000 0.233 17 S C 0.788 175.096 174.600 -0.487 0.000 1.006 17 S CA 0.316 58.144 58.200 -0.620 0.000 0.957 17 S CB -0.199 62.491 63.200 -0.850 0.000 0.773 17 S HN 0.346 nan 8.310 nan 0.000 0.507 18 F N 2.688 122.624 119.950 -0.024 0.000 2.898 18 F HA 0.361 4.888 4.527 -0.000 0.000 0.290 18 F C 0.794 176.601 175.800 0.011 0.000 1.195 18 F CA -0.766 57.241 58.000 0.012 0.000 1.387 18 F CB -0.718 38.303 39.000 0.035 0.000 0.976 18 F HN 0.219 nan 8.300 nan 0.000 0.510 19 Q N -1.390 118.462 119.800 0.086 0.000 2.511 19 Q HA 0.575 4.915 4.340 -0.000 0.000 0.289 19 Q C -3.302 172.710 176.000 0.020 0.000 1.021 19 Q CA -2.584 53.253 55.803 0.058 0.000 0.785 19 Q CB 2.137 30.897 28.738 0.037 0.000 1.472 19 Q HN -0.177 nan 8.270 nan 0.000 0.411 20 P HA 0.073 nan 4.420 nan 0.000 0.269 20 P C -1.897 175.393 177.300 -0.016 0.000 1.209 20 P CA -0.685 62.414 63.100 -0.001 0.000 0.776 20 P CB 0.202 31.901 31.700 -0.000 0.000 0.876 21 P HA 0.021 nan 4.420 nan 0.000 0.245 21 P C 1.082 178.370 177.300 -0.020 0.000 1.203 21 P CA 0.445 63.531 63.100 -0.022 0.000 0.792 21 P CB 0.161 31.843 31.700 -0.029 0.000 0.997 22 V N 0.071 119.968 119.914 -0.029 0.000 2.244 22 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 22 V C 2.177 178.270 176.094 -0.001 0.000 1.042 22 V CA 2.062 64.342 62.300 -0.032 0.000 1.006 22 V CB -1.439 30.340 31.823 -0.074 0.000 0.641 22 V HN 0.217 nan 8.190 nan 0.000 0.446 23 C N -0.407 118.904 119.300 0.018 0.000 5.883 23 C HA -0.252 4.208 4.460 -0.000 0.000 0.328 23 C C 0.968 176.065 174.990 0.178 0.000 2.430 23 C CA 1.466 60.536 59.018 0.088 0.000 2.194 23 C CB -2.284 25.494 27.740 0.062 0.000 3.232 23 C HN 1.001 nan 8.230 nan 0.000 0.263 24 N N 0.076 118.855 118.700 0.131 0.000 2.380 24 N HA 0.670 5.410 4.740 -0.000 0.000 0.290 24 N C -1.279 174.336 175.510 0.175 0.000 1.236 24 N CA -0.764 52.416 53.050 0.216 0.000 0.780 24 N CB 1.330 39.901 38.487 0.140 0.000 1.438 24 N HN 0.581 nan 8.380 nan 0.000 0.491 25 K N 1.082 121.676 120.400 0.324 0.000 2.553 25 K HA 0.386 4.705 4.320 -0.000 0.000 0.250 25 K C -1.337 175.503 176.600 0.400 0.000 0.953 25 K CA -0.638 55.821 56.287 0.286 0.000 0.800 25 K CB 1.400 34.010 32.500 0.182 0.000 1.243 25 K HN 0.604 nan 8.250 nan 0.000 0.435 29 Q N 2.558 122.387 119.800 0.048 0.000 3.300 29 Q HA 0.248 4.588 4.340 -0.000 0.000 0.271 29 Q C -0.799 175.209 176.000 0.013 0.000 0.926 29 Q CA -0.347 55.463 55.803 0.011 0.000 0.788 29 Q CB 0.734 29.480 28.738 0.014 0.000 1.385 29 Q HN 0.581 nan 8.270 nan 0.000 0.424 30 E N 0.315 120.514 120.200 -0.002 0.000 4.087 30 E HA 0.044 4.394 4.350 -0.000 0.000 0.195 30 E C 0.473 177.063 176.600 -0.016 0.000 0.963 30 E CA -0.468 55.927 56.400 -0.009 0.000 1.167 30 E CB -0.113 29.574 29.700 -0.022 0.000 1.838 30 E HN 0.343 nan 8.360 nan 0.000 0.390 31 Q N 0.576 120.362 119.800 -0.023 0.000 2.119 31 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 31 Q C 0.442 176.423 176.000 -0.032 0.000 0.972 31 Q CA 0.772 56.563 55.803 -0.020 0.000 0.847 31 Q CB 0.027 28.755 28.738 -0.016 0.000 0.903 31 Q HN 0.278 nan 8.270 nan 0.000 0.433 32 L N 2.528 123.720 121.223 -0.052 0.000 2.307 32 L HA 0.242 4.582 4.340 -0.000 0.000 0.282 32 L C -0.217 176.594 176.870 -0.098 0.000 1.051 32 L CA -0.532 54.260 54.840 -0.079 0.000 0.804 32 L CB 1.158 43.161 42.059 -0.094 0.000 1.197 32 L HN -0.155 nan 8.230 nan 0.000 0.431 33 K N 3.962 124.291 120.400 -0.118 0.000 2.316 33 K HA 0.489 4.809 4.320 -0.000 0.000 0.267 33 K C -0.550 175.908 176.600 -0.237 0.000 1.025 33 K CA -0.372 55.836 56.287 -0.131 0.000 0.896 33 K CB 1.842 34.287 32.500 -0.093 0.000 1.124 33 K HN 0.229 nan 8.250 nan 0.000 0.451 37 I N 1.679 122.334 120.570 0.141 0.000 2.619 37 I HA 0.746 4.916 4.170 -0.000 0.000 0.292 37 I C 0.086 176.272 176.117 0.114 0.000 1.100 37 I CA -0.632 60.775 61.300 0.179 0.000 1.043 37 I CB 2.080 40.134 38.000 0.089 0.000 1.239 37 I HN 0.717 nan 8.210 nan 0.000 0.420 38 G N 2.793 111.727 108.800 0.223 0.000 3.008 38 G HA2 0.902 4.862 3.960 -0.000 0.000 0.181 38 G HA3 0.902 4.862 3.960 -0.000 0.000 0.181 38 G C -0.533 174.427 174.900 0.101 0.000 1.309 38 G CA -0.485 44.717 45.100 0.169 0.000 1.009 38 G HN 0.870 nan 8.290 nan 0.000 0.584 39 G N -1.392 107.463 108.800 0.092 0.000 2.619 39 G HA2 0.691 4.650 3.960 -0.000 0.000 0.305 39 G HA3 0.691 4.650 3.960 -0.000 0.000 0.305 39 G C -3.186 171.752 174.900 0.062 0.000 1.330 39 G CA -0.760 44.366 45.100 0.042 0.000 0.789 39 G HN 0.546 nan 8.290 nan 0.000 0.487 40 P HA 0.200 nan 4.420 nan 0.000 0.275 40 P C -1.056 176.234 177.300 -0.017 0.000 1.228 40 P CA -0.192 62.920 63.100 0.020 0.000 0.786 40 P CB 1.313 33.052 31.700 0.065 0.000 0.927 41 N N 0.992 119.645 118.700 -0.078 0.000 2.747 41 N HA 0.147 4.887 4.740 -0.000 0.000 0.262 41 N C -1.322 174.121 175.510 -0.112 0.000 1.261 41 N CA -0.243 52.767 53.050 -0.066 0.000 0.809 41 N CB 1.145 39.604 38.487 -0.047 0.000 1.450 41 N HN 0.367 nan 8.380 nan 0.000 0.560 42 T N 0.435 114.949 114.554 -0.067 0.000 2.885 42 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 42 T C -0.164 174.533 174.700 -0.004 0.000 1.019 42 T CA -0.739 61.323 62.100 -0.063 0.000 1.010 42 T CB 2.118 70.970 68.868 -0.026 0.000 1.022 42 T HN 0.625 nan 8.240 nan 0.000 0.466 43 R N 0.563 121.059 120.500 -0.006 0.000 2.712 43 R HA 0.490 4.830 4.340 -0.000 0.000 0.272 43 R C -0.963 175.349 176.300 0.020 0.000 1.032 43 R CA -1.115 55.010 56.100 0.042 0.000 0.874 43 R CB 0.903 31.203 30.300 -0.000 0.000 1.256 43 R HN 0.415 nan 8.270 nan 0.000 0.468 44 K N 0.616 121.082 120.400 0.110 0.000 2.358 44 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 44 K C -0.376 176.154 176.600 -0.117 0.000 1.030 44 K CA 0.211 56.566 56.287 0.114 0.000 1.097 44 K CB 0.391 33.099 32.500 0.345 0.000 0.862 44 K HN 0.711 nan 8.250 nan 0.000 0.534 45 D N 0.071 120.234 120.400 -0.396 0.000 2.302 45 D HA 0.024 4.664 4.640 -0.000 0.000 0.248 45 D C -0.534 175.476 176.300 -0.482 0.000 1.094 45 D CA -0.172 53.352 54.000 -0.793 0.000 0.897 45 D CB 0.681 40.981 40.800 -0.834 0.000 1.200 45 D HN -0.104 nan 8.370 nan 0.000 0.429 46 Y N 0.249 120.340 120.300 -0.349 0.000 2.328 46 Y HA 0.168 4.718 4.550 -0.000 0.000 0.337 46 Y C 0.653 176.410 175.900 -0.237 0.000 0.966 46 Y CA -0.848 57.124 58.100 -0.213 0.000 1.136 46 Y CB 1.386 39.807 38.460 -0.066 0.000 1.170 46 Y HN 0.452 nan 8.280 nan 0.000 0.470 47 H N 4.642 123.482 119.070 -0.384 0.000 2.487 47 H HA 0.596 5.152 4.556 -0.000 0.000 0.333 47 H C -1.130 173.981 175.328 -0.362 0.000 1.114 47 H CA -0.465 55.338 56.048 -0.410 0.000 1.310 47 H CB 0.857 30.336 29.762 -0.472 0.000 1.462 47 H HN 0.657 nan 8.280 nan 0.000 0.516 48 I N 4.216 124.513 120.570 -0.455 0.000 2.533 48 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 48 I C -0.989 174.967 176.117 -0.269 0.000 1.056 48 I CA -0.590 60.571 61.300 -0.230 0.000 1.057 48 I CB 2.205 40.219 38.000 0.022 0.000 1.240 48 I HN 0.704 nan 8.210 nan 0.000 0.423 49 E N 3.578 123.687 120.200 -0.151 0.000 2.449 49 E HA 0.436 4.786 4.350 -0.000 0.000 0.278 49 E C -0.779 175.712 176.600 -0.182 0.000 0.992 49 E CA -0.813 55.515 56.400 -0.119 0.000 0.807 49 E CB 1.750 31.354 29.700 -0.159 0.000 1.350 49 E HN 0.496 nan 8.360 nan 0.000 0.462 50 E N 0.309 120.363 120.200 -0.244 0.000 2.447 50 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 50 E C 0.560 177.045 176.600 -0.192 0.000 1.028 50 E CA 0.266 56.450 56.400 -0.361 0.000 0.876 50 E CB 0.700 30.167 29.700 -0.389 0.000 0.885 50 E HN 0.507 nan 8.360 nan 0.000 0.500 51 G N 0.899 109.629 108.800 -0.116 0.000 2.535 51 G HA2 0.275 4.235 3.960 -0.000 0.000 0.303 51 G HA3 0.275 4.235 3.960 -0.000 0.000 0.303 51 G C -0.356 174.498 174.900 -0.077 0.000 1.237 51 G CA -0.516 44.536 45.100 -0.079 0.000 0.986 51 G HN -0.049 nan 8.290 nan 0.000 0.494 52 E N -0.665 119.492 120.200 -0.071 0.000 2.239 52 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 52 E C -0.825 175.701 176.600 -0.124 0.000 1.016 52 E CA -0.376 55.970 56.400 -0.091 0.000 0.882 52 E CB 1.715 31.363 29.700 -0.086 0.000 1.190 52 E HN 0.450 nan 8.360 nan 0.000 0.415 53 E N 0.727 120.831 120.200 -0.159 0.000 2.246 53 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 53 E C -1.307 175.132 176.600 -0.268 0.000 0.880 53 E CA -0.564 55.686 56.400 -0.249 0.000 0.762 53 E CB 2.312 31.844 29.700 -0.279 0.000 1.180 53 E HN 0.092 nan 8.360 nan 0.000 0.416 54 V N 3.811 123.528 119.914 -0.328 0.000 2.439 54 V HA 0.383 4.502 4.120 -0.000 0.000 0.282 54 V C -0.618 175.309 176.094 -0.278 0.000 1.039 54 V CA -0.332 61.844 62.300 -0.206 0.000 0.913 54 V CB 0.226 31.983 31.823 -0.109 0.000 0.983 54 V HN 0.529 nan 8.190 nan 0.000 0.460 55 F N 4.431 124.409 119.950 0.047 0.000 2.507 55 F HA 0.614 5.140 4.527 -0.001 0.000 0.325 55 F C -0.594 175.338 175.800 0.219 0.000 1.116 55 F CA -0.657 57.411 58.000 0.113 0.000 0.930 55 F CB 1.778 40.877 39.000 0.165 0.000 1.146 55 F HN 0.499 nan 8.300 nan 0.000 0.447 56 Y N 2.819 123.247 120.300 0.214 0.000 2.396 56 Y HA 0.406 4.955 4.550 -0.000 0.000 0.332 56 Y C -1.264 174.751 175.900 0.191 0.000 1.034 56 Y CA -0.998 57.234 58.100 0.221 0.000 1.057 56 Y CB 1.456 40.068 38.460 0.252 0.000 1.220 56 Y HN 0.444 nan 8.280 nan 0.000 0.440 57 Q N 6.210 125.682 119.800 -0.547 0.000 2.377 57 Q HA 0.161 4.501 4.340 -0.000 0.000 0.249 57 Q C 0.386 176.009 176.000 -0.628 0.000 1.005 57 Q CA -0.170 55.393 55.803 -0.400 0.000 0.912 57 Q CB 1.870 30.500 28.738 -0.180 0.000 1.223 57 Q HN 1.004 nan 8.270 nan 0.000 0.459 58 L N 2.899 123.975 121.223 -0.244 0.000 2.072 58 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 58 L C 0.015 176.909 176.870 0.039 0.000 1.079 58 L CA 1.787 56.650 54.840 0.037 0.000 0.752 58 L CB 0.432 42.674 42.059 0.305 0.000 0.906 58 L HN 0.538 nan 8.230 nan 0.000 0.436 59 E N -1.027 119.184 120.200 0.019 0.000 2.263 59 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 59 E C -0.093 176.523 176.600 0.026 0.000 0.884 59 E CA -0.158 56.262 56.400 0.033 0.000 0.766 59 E CB 1.247 30.976 29.700 0.048 0.000 1.196 59 E HN 0.280 nan 8.360 nan 0.000 0.416 60 G N 3.292 112.109 108.800 0.030 0.000 2.855 60 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.352 60 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.352 60 G C -0.743 174.187 174.900 0.049 0.000 1.415 60 G CA -0.537 44.592 45.100 0.047 0.000 0.871 60 G HN 0.549 nan 8.290 nan 0.000 0.543 64 L N 5.965 127.033 121.223 -0.259 0.000 2.264 64 L HA 0.613 4.953 4.340 -0.000 0.000 0.287 64 L C 0.485 177.240 176.870 -0.192 0.000 1.039 64 L CA 0.153 54.811 54.840 -0.304 0.000 0.829 64 L CB 0.779 42.488 42.059 -0.582 0.000 1.211 64 L HN 0.604 nan 8.230 nan 0.000 0.427 65 R N 4.530 124.958 120.500 -0.119 0.000 2.389 65 R HA 0.553 4.893 4.340 -0.000 0.000 0.295 65 R C -0.616 175.727 176.300 0.072 0.000 1.075 65 R CA -0.426 55.664 56.100 -0.016 0.000 1.005 65 R CB 0.998 31.297 30.300 -0.001 0.000 0.987 65 R HN 0.567 nan 8.270 nan 0.000 0.452 66 V N 0.539 120.518 119.914 0.108 0.000 3.001 66 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 66 V C -0.413 175.695 176.094 0.023 0.000 1.099 66 V CA -1.236 61.145 62.300 0.135 0.000 0.989 66 V CB 2.052 33.925 31.823 0.083 0.000 1.040 66 V HN 0.581 nan 8.190 nan 0.000 0.434 67 L N 2.554 123.738 121.223 -0.066 0.000 2.264 67 L HA 0.604 4.943 4.340 -0.000 0.000 0.287 67 L C 0.044 176.861 176.870 -0.089 0.000 1.039 67 L CA -0.009 54.685 54.840 -0.243 0.000 0.829 67 L CB 1.049 42.831 42.059 -0.462 0.000 1.211 67 L HN 0.893 nan 8.230 nan 0.000 0.427 68 E N 4.698 124.862 120.200 -0.060 0.000 2.129 68 E HA 0.205 4.554 4.350 -0.000 0.000 0.268 68 E C -0.516 176.076 176.600 -0.013 0.000 0.900 68 E CA -0.428 55.967 56.400 -0.008 0.000 0.755 68 E CB 0.829 30.540 29.700 0.019 0.000 1.117 68 E HN 0.554 nan 8.360 nan 0.000 0.410 69 Q N 2.718 122.516 119.800 -0.004 0.000 2.453 69 Q HA -0.274 4.066 4.340 -0.000 0.000 0.294 69 Q C 0.594 176.588 176.000 -0.011 0.000 1.295 69 Q CA 0.721 56.524 55.803 -0.001 0.000 0.853 69 Q CB -1.713 27.030 28.738 0.008 0.000 1.193 69 Q HN 1.104 nan 8.270 nan 0.000 0.461 70 G N -0.742 108.039 108.800 -0.032 0.000 2.143 70 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 70 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 70 G C -0.079 174.795 174.900 -0.043 0.000 0.981 70 G CA 0.592 45.670 45.100 -0.037 0.000 0.665 70 G HN 0.301 nan 8.290 nan 0.000 0.528 71 K N -0.155 120.211 120.400 -0.056 0.000 2.435 71 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 71 K C -0.338 176.221 176.600 -0.069 0.000 0.954 71 K CA -1.025 55.251 56.287 -0.019 0.000 0.820 71 K CB 1.373 33.883 32.500 0.017 0.000 1.292 71 K HN 0.288 nan 8.250 nan 0.000 0.436 72 H N 1.908 120.931 119.070 -0.079 0.000 2.803 72 H HA 0.157 4.713 4.556 -0.000 0.000 0.330 72 H C -0.281 175.038 175.328 -0.015 0.000 1.057 72 H CA 0.529 56.541 56.048 -0.059 0.000 1.458 72 H CB 1.109 30.842 29.762 -0.047 0.000 1.470 72 H HN 0.308 nan 8.280 nan 0.000 0.560 73 R N 2.175 122.726 120.500 0.084 0.000 2.604 73 R HA 0.162 4.502 4.340 -0.000 0.000 0.281 73 R C -1.677 174.646 176.300 0.039 0.000 1.020 73 R CA -0.755 55.378 56.100 0.055 0.000 0.899 73 R CB 1.496 31.812 30.300 0.026 0.000 1.205 73 R HN 0.533 nan 8.270 nan 0.000 0.450 74 D N 2.908 123.320 120.400 0.021 0.000 2.232 74 D HA 0.233 4.873 4.640 -0.000 0.000 0.242 74 D C -0.726 175.531 176.300 -0.070 0.000 1.093 74 D CA -0.155 53.836 54.000 -0.014 0.000 0.845 74 D CB 2.066 42.870 40.800 0.006 0.000 1.124 74 D HN 0.149 nan 8.370 nan 0.000 0.467 75 V N 3.351 123.172 119.914 -0.154 0.000 2.311 75 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 75 V C 0.339 176.277 176.094 -0.261 0.000 1.022 75 V CA -0.786 61.354 62.300 -0.265 0.000 0.830 75 V CB 1.432 32.944 31.823 -0.518 0.000 1.012 75 V HN 0.255 nan 8.190 nan 0.000 0.452 76 V N 7.114 126.931 119.914 -0.161 0.000 2.488 76 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 76 V C 0.133 176.141 176.094 -0.143 0.000 1.046 76 V CA 0.032 62.267 62.300 -0.107 0.000 0.986 76 V CB 1.066 32.862 31.823 -0.045 0.000 0.989 76 V HN 0.655 nan 8.190 nan 0.000 0.475 77 I N 6.363 126.852 120.570 -0.135 0.000 2.359 77 I HA 0.455 4.624 4.170 -0.000 0.000 0.284 77 I C 0.499 176.597 176.117 -0.032 0.000 1.018 77 I CA -0.404 60.833 61.300 -0.104 0.000 1.173 77 I CB 0.905 38.817 38.000 -0.147 0.000 1.326 77 I HN 0.531 nan 8.210 nan 0.000 0.462 78 R N 3.868 124.362 120.500 -0.010 0.000 2.543 78 R HA 0.267 4.607 4.340 -0.000 0.000 0.268 78 R C 0.057 176.348 176.300 -0.015 0.000 1.067 78 R CA -0.809 55.292 56.100 0.001 0.000 1.142 78 R CB 0.758 31.066 30.300 0.013 0.000 1.110 78 R HN 0.560 nan 8.270 nan 0.000 0.549 79 Q N 0.358 120.150 119.800 -0.014 0.000 2.304 79 Q HA -0.058 4.281 4.340 -0.000 0.000 0.315 79 Q C 0.584 176.567 176.000 -0.029 0.000 1.075 79 Q CA 1.493 57.272 55.803 -0.040 0.000 0.988 79 Q CB 0.214 28.952 28.738 -0.001 0.000 1.146 79 Q HN 0.870 nan 8.270 nan 0.000 0.383 80 G N 2.993 111.727 108.800 -0.110 0.000 2.176 80 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.253 80 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.253 80 G C -0.316 174.692 174.900 0.180 0.000 0.979 80 G CA 0.332 45.469 45.100 0.062 0.000 0.641 80 G HN 0.648 nan 8.290 nan 0.000 0.530 81 E N -0.349 119.892 120.200 0.068 0.000 2.242 81 E HA 0.698 5.048 4.350 -0.000 0.000 0.275 81 E C -0.286 176.495 176.600 0.302 0.000 1.002 81 E CA -0.682 55.828 56.400 0.185 0.000 0.841 81 E CB 2.284 32.057 29.700 0.121 0.000 1.109 81 E HN 0.352 nan 8.360 nan 0.000 0.394 82 I N 2.334 123.139 120.570 0.391 0.000 2.646 82 I HA 0.554 4.724 4.170 -0.000 0.000 0.299 82 I C -1.633 174.748 176.117 0.439 0.000 1.036 82 I CA -0.869 60.715 61.300 0.474 0.000 1.074 82 I CB 1.170 39.435 38.000 0.441 0.000 1.258 82 I HN 0.516 nan 8.210 nan 0.000 0.430 83 F N 7.680 127.735 119.950 0.174 0.000 2.615 83 F HA 0.590 5.117 4.527 -0.000 0.000 0.312 83 F C -2.372 173.302 175.800 -0.210 0.000 1.119 83 F CA -0.771 57.207 58.000 -0.036 0.000 0.979 83 F CB 1.638 40.622 39.000 -0.028 0.000 1.266 83 F HN 0.313 nan 8.300 nan 0.000 0.444 84 L N 6.792 127.110 121.223 -1.508 0.000 2.333 84 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 84 L C -1.907 174.135 176.870 -1.380 0.000 1.004 84 L CA -0.732 53.298 54.840 -1.349 0.000 0.820 84 L CB 1.472 42.461 42.059 -1.783 0.000 1.247 84 L HN 0.715 nan 8.230 nan 0.000 0.416 85 L N 8.630 129.430 121.223 -0.705 0.000 2.275 85 L HA 0.706 5.046 4.340 -0.000 0.000 0.288 85 L C -2.224 174.533 176.870 -0.188 0.000 1.046 85 L CA -1.510 53.120 54.840 -0.351 0.000 0.805 85 L CB 0.889 42.954 42.059 0.010 0.000 1.193 85 L HN 0.513 nan 8.230 nan 0.000 0.426 86 P HA 0.202 nan 4.420 nan 0.000 0.274 86 P C -1.107 176.189 177.300 -0.006 0.000 1.256 86 P CA -0.562 62.573 63.100 0.057 0.000 0.795 86 P CB 0.439 32.198 31.700 0.098 0.000 1.038 87 A N 1.287 124.093 122.820 -0.023 0.000 2.498 87 A HA 0.102 4.421 4.320 -0.000 0.000 0.239 87 A C 0.728 178.283 177.584 -0.048 0.000 1.068 87 A CA 0.056 52.051 52.037 -0.069 0.000 0.766 87 A CB -0.891 18.041 19.000 -0.112 0.000 1.003 87 A HN 0.654 nan 8.150 nan 0.000 0.497 88 R N -0.902 119.571 120.500 -0.045 0.000 3.872 88 R HA -0.138 4.202 4.340 -0.000 0.000 0.341 88 R C -0.687 175.699 176.300 0.143 0.000 1.172 88 R CA 0.704 56.836 56.100 0.053 0.000 0.901 88 R CB -2.547 27.741 30.300 -0.020 0.000 1.422 88 R HN 0.445 nan 8.270 nan 0.000 0.523 89 V N 1.934 121.925 119.914 0.129 0.000 2.406 89 V HA 0.233 4.353 4.120 -0.000 0.000 0.272 89 V C -1.783 174.472 176.094 0.268 0.000 1.043 89 V CA -1.685 60.711 62.300 0.161 0.000 0.915 89 V CB 1.382 33.284 31.823 0.132 0.000 0.988 89 V HN -0.100 nan 8.190 nan 0.000 0.466 90 P HA 0.168 nan 4.420 nan 0.000 0.267 90 P C -0.757 176.749 177.300 0.344 0.000 1.205 90 P CA 0.387 63.610 63.100 0.204 0.000 0.765 90 P CB 0.213 31.964 31.700 0.085 0.000 0.828 91 H N -0.259 118.958 119.070 0.246 0.000 2.930 91 H HA 0.602 5.157 4.556 -0.000 0.000 0.371 91 H C -1.479 173.795 175.328 -0.090 0.000 1.169 91 H CA -1.039 55.084 56.048 0.126 0.000 1.157 91 H CB 1.460 31.286 29.762 0.106 0.000 1.789 91 H HN 0.227 nan 8.280 nan 0.000 0.547 92 S N 3.546 119.068 115.700 -0.297 0.000 2.664 92 S HA 0.316 4.786 4.470 -0.000 0.000 0.262 92 S C -2.962 171.492 174.600 -0.245 0.000 1.229 92 S CA -1.263 56.631 58.200 -0.510 0.000 1.151 92 S CB 0.673 63.174 63.200 -1.165 0.000 1.054 92 S HN 0.514 nan 8.310 nan 0.000 0.483 93 P HA 0.260 nan 4.420 nan 0.000 0.276 93 P C -1.217 175.997 177.300 -0.144 0.000 1.235 93 P CA -0.367 62.687 63.100 -0.077 0.000 0.772 93 P CB 0.719 32.461 31.700 0.070 0.000 0.871 94 Q N 3.324 123.000 119.800 -0.207 0.000 2.333 94 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 94 Q C -0.001 175.654 176.000 -0.575 0.000 1.007 94 Q CA -0.306 55.300 55.803 -0.329 0.000 0.810 94 Q CB 2.570 31.142 28.738 -0.276 0.000 1.264 94 Q HN 0.469 nan 8.270 nan 0.000 0.452 95 R N 1.588 121.718 120.500 -0.616 0.000 2.803 95 R HA 0.686 5.026 4.340 -0.000 0.000 0.276 95 R C -0.672 175.179 176.300 -0.749 0.000 0.978 95 R CA -0.562 55.166 56.100 -0.621 0.000 0.939 95 R CB 1.440 31.607 30.300 -0.222 0.000 1.179 95 R HN 0.338 nan 8.270 nan 0.000 0.472 96 F N 0.275 120.237 119.950 0.019 0.000 2.557 96 F HA 0.573 5.099 4.527 -0.000 0.000 0.336 96 F C 0.698 176.515 175.800 0.028 0.000 1.058 96 F CA -1.179 56.833 58.000 0.019 0.000 0.988 96 F CB 0.891 39.897 39.000 0.010 0.000 1.275 96 F HN 0.506 nan 8.300 nan 0.000 0.488 97 A N 0.714 123.672 122.820 0.229 0.000 2.520 97 A HA 0.198 4.518 4.320 -0.000 0.000 0.235 97 A C 0.405 178.065 177.584 0.128 0.000 1.065 97 A CA 0.157 52.277 52.037 0.139 0.000 0.764 97 A CB -0.871 18.194 19.000 0.109 0.000 1.002 97 A HN 1.010 nan 8.150 nan 0.000 0.502 98 N N -1.108 117.655 118.700 0.104 0.000 2.754 98 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 98 N C -0.094 175.470 175.510 0.090 0.000 1.093 98 N CA 1.123 54.228 53.050 0.092 0.000 0.699 98 N CB -1.435 37.096 38.487 0.074 0.000 1.016 98 N HN 1.112 nan 8.380 nan 0.000 0.552 99 T N -3.632 110.980 114.554 0.096 0.000 2.924 99 T HA 0.787 5.137 4.350 -0.000 0.000 0.291 99 T C -0.299 174.420 174.700 0.032 0.000 1.045 99 T CA -0.777 61.367 62.100 0.074 0.000 1.015 99 T CB 2.707 71.634 68.868 0.099 0.000 1.103 99 T HN -0.078 nan 8.240 nan 0.000 0.496 100 V N 0.790 120.702 119.914 -0.003 0.000 2.612 100 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 100 V C 0.343 176.434 176.094 -0.005 0.000 1.059 100 V CA -0.649 61.605 62.300 -0.077 0.000 0.886 100 V CB 1.701 33.433 31.823 -0.153 0.000 1.007 100 V HN 1.367 nan 8.190 nan 0.000 0.426 101 G N 3.072 111.871 108.800 -0.002 0.000 2.495 101 G HA2 0.671 4.631 3.960 -0.000 0.000 0.318 101 G HA3 0.671 4.631 3.960 -0.000 0.000 0.318 101 G C -1.512 173.334 174.900 -0.090 0.000 1.257 101 G CA -0.769 44.334 45.100 0.005 0.000 0.962 101 G HN 0.648 nan 8.290 nan 0.000 0.483 102 L N 2.240 123.371 121.223 -0.153 0.000 2.312 102 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 102 L C -0.564 176.093 176.870 -0.355 0.000 1.070 102 L CA -0.386 54.128 54.840 -0.543 0.000 0.805 102 L CB 1.654 43.491 42.059 -0.370 0.000 1.174 102 L HN 0.260 nan 8.230 nan 0.000 0.434 103 V N 5.427 125.043 119.914 -0.496 0.000 2.656 103 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 103 V C -0.660 175.148 176.094 -0.478 0.000 1.051 103 V CA -0.690 61.303 62.300 -0.512 0.000 0.893 103 V CB 2.050 33.551 31.823 -0.536 0.000 0.999 103 V HN 0.566 nan 8.190 nan 0.000 0.426 104 V N 4.831 124.496 119.914 -0.416 0.000 2.495 104 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 104 V C -0.157 175.777 176.094 -0.266 0.000 1.031 104 V CA -0.380 61.721 62.300 -0.330 0.000 0.871 104 V CB 1.630 33.302 31.823 -0.251 0.000 0.988 104 V HN 1.097 nan 8.190 nan 0.000 0.432 105 E N 4.786 124.864 120.200 -0.203 0.000 2.442 105 E HA 0.784 5.133 4.350 -0.000 0.000 0.271 105 E C -1.113 175.432 176.600 -0.091 0.000 1.002 105 E CA -1.406 54.914 56.400 -0.133 0.000 0.864 105 E CB 2.313 31.954 29.700 -0.099 0.000 1.573 105 E HN 0.634 nan 8.360 nan 0.000 0.456 106 R N 0.107 120.576 120.500 -0.052 0.000 2.854 106 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 106 R C -0.432 175.862 176.300 -0.011 0.000 0.994 106 R CA -1.130 54.949 56.100 -0.036 0.000 0.945 106 R CB 1.612 31.895 30.300 -0.029 0.000 1.194 106 R HN 0.540 nan 8.270 nan 0.000 0.476 107 R N 1.565 122.062 120.500 -0.006 0.000 2.583 107 R HA 0.026 4.365 4.340 -0.000 0.000 0.274 107 R C -0.524 175.787 176.300 0.020 0.000 0.998 107 R CA -0.100 56.008 56.100 0.013 0.000 1.081 107 R CB 0.589 30.895 30.300 0.011 0.000 0.940 107 R HN 0.510 nan 8.270 nan 0.000 0.413 108 R N 4.045 124.568 120.500 0.039 0.000 2.539 108 R HA 0.172 4.512 4.340 -0.000 0.000 0.275 108 R C 0.114 176.443 176.300 0.047 0.000 1.077 108 R CA -0.435 55.691 56.100 0.044 0.000 1.097 108 R CB 0.157 30.499 30.300 0.071 0.000 1.018 108 R HN 0.556 nan 8.270 nan 0.000 0.483 109 L N 1.871 123.118 121.223 0.040 0.000 2.467 109 L HA 0.031 4.371 4.340 -0.000 0.000 0.270 109 L C 1.857 178.771 176.870 0.074 0.000 1.205 109 L CA 0.099 54.965 54.840 0.043 0.000 0.828 109 L CB 0.267 42.344 42.059 0.030 0.000 1.101 109 L HN 0.552 nan 8.230 nan 0.000 0.479 110 E N 0.230 120.461 120.200 0.051 0.000 2.267 110 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 110 E C 1.597 178.257 176.600 0.100 0.000 0.998 110 E CA 1.703 58.126 56.400 0.037 0.000 0.830 110 E CB 0.036 29.727 29.700 -0.015 0.000 0.751 110 E HN 0.873 nan 8.360 nan 0.000 0.491 111 T N -1.843 112.783 114.554 0.119 0.000 3.081 111 T HA 0.048 4.398 4.350 -0.000 0.000 0.255 111 T C 0.636 175.464 174.700 0.214 0.000 1.113 111 T CA -0.021 62.180 62.100 0.167 0.000 1.082 111 T CB 0.101 69.024 68.868 0.091 0.000 0.939 111 T HN -0.037 nan 8.240 nan 0.000 0.506 112 E N 0.920 121.229 120.200 0.182 0.000 2.283 112 E HA 0.540 4.890 4.350 -0.000 0.000 0.278 112 E C -0.929 175.741 176.600 0.116 0.000 1.027 112 E CA -0.404 56.068 56.400 0.121 0.000 0.843 112 E CB 1.276 31.004 29.700 0.047 0.000 1.062 112 E HN 0.351 nan 8.360 nan 0.000 0.401 113 L N 2.755 124.039 121.223 0.102 0.000 2.346 113 L HA 0.373 4.712 4.340 -0.000 0.000 0.274 113 L C -0.560 176.380 176.870 0.116 0.000 1.007 113 L CA -0.821 54.007 54.840 -0.020 0.000 0.818 113 L CB 1.683 43.734 42.059 -0.013 0.000 1.284 113 L HN 0.459 nan 8.230 nan 0.000 0.424 114 D N 0.861 121.101 120.400 -0.268 0.000 2.217 114 D HA 0.642 5.282 4.640 -0.000 0.000 0.248 114 D C -0.117 175.837 176.300 -0.577 0.000 1.008 114 D CA -0.005 53.735 54.000 -0.434 0.000 0.914 114 D CB 2.066 42.337 40.800 -0.881 0.000 1.182 114 D HN 0.592 nan 8.370 nan 0.000 0.451 115 G N 0.005 108.386 108.800 -0.698 0.000 2.533 115 G HA2 0.606 4.566 3.960 -0.000 0.000 0.304 115 G HA3 0.606 4.566 3.960 -0.000 0.000 0.304 115 G C -1.760 172.818 174.900 -0.535 0.000 1.263 115 G CA -0.495 43.788 45.100 -1.362 0.000 0.964 115 G HN 0.353 nan 8.290 nan 0.000 0.479 116 L N 0.453 121.407 121.223 -0.450 0.000 2.406 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.272 116 L C -0.242 176.471 176.870 -0.262 0.000 0.980 116 L CA -0.553 54.168 54.840 -0.199 0.000 0.831 116 L CB 1.696 43.743 42.059 -0.021 0.000 1.253 116 L HN 0.566 nan 8.230 nan 0.000 0.406 117 R N 3.752 124.103 120.500 -0.249 0.000 2.686 117 R HA 0.546 4.886 4.340 -0.000 0.000 0.286 117 R C -1.663 174.453 176.300 -0.307 0.000 0.969 117 R CA -0.766 55.206 56.100 -0.214 0.000 0.898 117 R CB 2.168 32.347 30.300 -0.201 0.000 1.183 117 R HN 0.486 nan 8.270 nan 0.000 0.456 118 Y N 0.984 121.160 120.300 -0.208 0.000 2.409 118 Y HA 0.375 4.925 4.550 -0.000 0.000 0.339 118 Y C -0.356 175.430 175.900 -0.189 0.000 1.033 118 Y CA -0.619 57.370 58.100 -0.185 0.000 1.094 118 Y CB 1.423 39.485 38.460 -0.662 0.000 1.210 118 Y HN 0.427 nan 8.280 nan 0.000 0.456 119 Y N 0.103 120.500 120.300 0.162 0.000 2.534 119 Y HA 0.486 5.036 4.550 -0.000 0.000 0.329 119 Y C -0.272 175.727 175.900 0.166 0.000 1.154 119 Y CA -1.264 56.910 58.100 0.123 0.000 1.192 119 Y CB 1.245 39.743 38.460 0.063 0.000 1.275 119 Y HN 0.177 nan 8.280 nan 0.000 0.491 120 V N 3.391 123.471 119.914 0.275 0.000 2.415 120 V HA 0.232 4.352 4.120 -0.000 0.000 0.267 120 V C 0.902 177.106 176.094 0.183 0.000 1.042 120 V CA 0.661 63.082 62.300 0.202 0.000 1.000 120 V CB -0.317 31.593 31.823 0.144 0.000 1.015 120 V HN 1.096 nan 8.190 nan 0.000 0.478 121 G N 5.380 114.282 108.800 0.169 0.000 2.672 121 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.324 121 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.324 121 G C 0.455 175.398 174.900 0.073 0.000 1.286 121 G CA 0.656 45.826 45.100 0.117 0.000 1.004 121 G HN 0.660 nan 8.290 nan 0.000 0.548 122 D N 1.637 122.009 120.400 -0.048 0.000 2.427 122 D HA 0.298 4.938 4.640 -0.000 0.000 0.224 122 D C 1.515 177.622 176.300 -0.323 0.000 1.157 122 D CA 0.957 54.768 54.000 -0.314 0.000 0.828 122 D CB -0.077 40.545 40.800 -0.296 0.000 0.974 122 D HN 0.702 nan 8.370 nan 0.000 0.498 126 V N 2.368 122.243 119.914 -0.064 0.000 2.572 126 V HA 0.054 4.174 4.120 -0.000 0.000 0.291 126 V C 1.366 177.394 176.094 -0.110 0.000 1.039 126 V CA -0.201 61.897 62.300 -0.336 0.000 1.055 126 V CB 1.290 32.918 31.823 -0.325 0.000 0.969 126 V HN 0.503 nan 8.190 nan 0.000 0.482 127 L N 5.386 126.569 121.223 -0.066 0.000 2.200 127 L HA 0.470 4.810 4.340 -0.000 0.000 0.200 127 L C 0.153 177.151 176.870 0.215 0.000 1.072 127 L CA 1.362 56.271 54.840 0.116 0.000 0.787 127 L CB 0.140 42.326 42.059 0.211 0.000 0.957 127 L HN 0.590 nan 8.230 nan 0.000 0.459 128 F N 0.253 120.200 119.950 -0.004 0.000 2.650 128 F HA 0.483 5.009 4.527 -0.000 0.000 0.310 128 F C -1.421 174.369 175.800 -0.017 0.000 1.112 128 F CA -0.576 57.454 58.000 0.050 0.000 0.986 128 F CB 1.212 40.316 39.000 0.175 0.000 1.285 128 F HN 0.212 nan 8.300 nan 0.000 0.440 129 E N 3.813 123.674 120.200 -0.566 0.000 2.366 129 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 129 E C -2.167 174.142 176.600 -0.484 0.000 0.923 129 E CA -1.227 54.960 56.400 -0.356 0.000 0.761 129 E CB 2.747 32.385 29.700 -0.103 0.000 1.231 129 E HN 0.501 nan 8.360 nan 0.000 0.443 130 K N 2.355 122.578 120.400 -0.296 0.000 2.468 130 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 130 K C -2.241 174.255 176.600 -0.173 0.000 0.932 130 K CA -0.372 55.850 56.287 -0.109 0.000 0.794 130 K CB 1.343 33.870 32.500 0.046 0.000 1.241 130 K HN 0.551 nan 8.250 nan 0.000 0.428 131 W N 5.074 126.431 121.300 0.095 0.000 2.761 131 W HA 0.626 5.286 4.660 -0.000 0.000 0.340 131 W C -0.797 175.818 176.519 0.159 0.000 1.072 131 W CA -0.318 57.062 57.345 0.058 0.000 1.215 131 W CB 1.337 30.719 29.460 -0.129 0.000 1.420 131 W HN 0.466 nan 8.180 nan 0.000 0.519 132 F N -0.303 119.684 119.950 0.061 0.000 2.741 132 F HA 0.545 5.071 4.527 -0.000 0.000 0.311 132 F C -1.830 173.923 175.800 -0.079 0.000 1.149 132 F CA -2.210 55.788 58.000 -0.004 0.000 0.930 132 F CB 0.851 39.884 39.000 0.055 0.000 1.312 132 F HN 0.180 nan 8.300 nan 0.000 0.450 133 Y N 1.590 122.020 120.300 0.217 0.000 2.404 133 Y HA 0.400 4.950 4.550 -0.001 0.000 0.344 133 Y C 0.420 176.449 175.900 0.215 0.000 0.995 133 Y CA -0.635 57.537 58.100 0.119 0.000 1.201 133 Y CB 1.096 39.629 38.460 0.122 0.000 1.151 133 Y HN 0.934 nan 8.280 nan 0.000 0.517 134 C N 6.192 125.621 119.300 0.215 0.000 2.349 134 C HA 0.278 4.737 4.460 -0.000 0.000 0.348 134 C C 1.072 176.195 174.990 0.222 0.000 1.223 134 C CA -0.507 58.685 59.018 0.290 0.000 1.746 134 C CB -1.020 26.819 27.740 0.164 0.000 2.360 134 C HN 1.019 nan 8.230 nan 0.000 0.533 135 K N 1.970 122.500 120.400 0.216 0.000 2.306 135 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 135 K C -0.105 176.558 176.600 0.105 0.000 1.083 135 K CA 0.387 56.756 56.287 0.136 0.000 0.959 135 K CB 0.255 32.826 32.500 0.118 0.000 0.994 135 K HN 0.624 nan 8.250 nan 0.000 0.492 136 D N 0.710 121.176 120.400 0.110 0.000 2.336 136 D HA 0.051 4.691 4.640 -0.000 0.000 0.248 136 D C 0.296 176.641 176.300 0.075 0.000 1.326 136 D CA -0.312 53.731 54.000 0.072 0.000 0.973 136 D CB 1.418 42.246 40.800 0.047 0.000 1.255 136 D HN -0.128 nan 8.370 nan 0.000 0.558 137 L N 4.102 125.372 121.223 0.078 0.000 2.013 137 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 137 L C 2.070 178.940 176.870 -0.001 0.000 1.073 137 L CA 2.721 57.606 54.840 0.075 0.000 0.753 137 L CB -0.680 41.394 42.059 0.026 0.000 0.890 137 L HN 0.543 nan 8.230 nan 0.000 0.432 138 G N -2.426 106.367 108.800 -0.012 0.000 2.402 138 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 138 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 138 G C 1.473 176.353 174.900 -0.033 0.000 1.162 138 G CA 1.086 46.169 45.100 -0.027 0.000 0.777 138 G HN 0.421 nan 8.290 nan 0.000 0.539 139 T N 0.809 115.352 114.554 -0.019 0.000 2.720 139 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 139 T C 2.473 177.143 174.700 -0.051 0.000 1.037 139 T CA 1.702 63.789 62.100 -0.022 0.000 1.144 139 T CB -0.174 68.693 68.868 -0.002 0.000 0.864 139 T HN 0.384 nan 8.240 nan 0.000 0.444 140 Q N -0.141 119.615 119.800 -0.074 0.000 2.269 140 Q HA 0.194 4.533 4.340 -0.000 0.000 0.201 140 Q C 2.327 178.147 176.000 -0.299 0.000 0.946 140 Q CA 0.570 56.266 55.803 -0.178 0.000 0.877 140 Q CB -0.084 28.541 28.738 -0.188 0.000 0.963 140 Q HN 0.451 nan 8.270 nan 0.000 0.472 141 L N 0.050 121.136 121.223 -0.229 0.000 2.109 141 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 141 L C 2.472 179.275 176.870 -0.112 0.000 1.086 141 L CA 0.669 55.382 54.840 -0.211 0.000 0.760 141 L CB -0.567 41.408 42.059 -0.140 0.000 0.910 141 L HN 0.212 nan 8.230 nan 0.000 0.437 142 A N 1.106 123.883 122.820 -0.072 0.000 1.884 142 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 142 A C -0.080 177.492 177.584 -0.020 0.000 1.197 142 A CA 2.077 54.097 52.037 -0.029 0.000 0.637 142 A CB -1.942 17.043 19.000 -0.025 0.000 0.827 142 A HN 0.298 nan 8.150 nan 0.000 0.450 143 P HA -0.069 nan 4.420 nan 0.000 0.218 143 P C 1.304 178.599 177.300 -0.009 0.000 1.149 143 P CA 0.824 63.910 63.100 -0.024 0.000 0.817 143 P CB -0.117 31.563 31.700 -0.034 0.000 0.785 144 I N -1.189 119.357 120.570 -0.040 0.000 2.202 144 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 144 I C 2.274 178.430 176.117 0.065 0.000 1.091 144 I CA 1.325 62.636 61.300 0.018 0.000 1.368 144 I CB -0.550 37.409 38.000 -0.068 0.000 1.058 144 I HN -0.145 nan 8.210 nan 0.000 0.410 145 I N 0.410 121.017 120.570 0.062 0.000 2.226 145 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 145 I C 2.684 178.871 176.117 0.117 0.000 1.100 145 I CA 1.322 62.697 61.300 0.126 0.000 1.374 145 I CB -0.346 37.773 38.000 0.198 0.000 1.057 145 I HN 0.287 nan 8.210 nan 0.000 0.413 146 Q N 1.336 121.192 119.800 0.093 0.000 2.124 146 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 146 Q C 1.978 177.969 176.000 -0.016 0.000 0.977 146 Q CA 1.934 57.777 55.803 0.066 0.000 0.850 146 Q CB -0.257 28.498 28.738 0.029 0.000 0.901 146 Q HN 0.504 nan 8.270 nan 0.000 0.429 147 E N -1.190 118.996 120.200 -0.023 0.000 2.051 147 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 147 E C 1.686 178.132 176.600 -0.256 0.000 0.991 147 E CA 1.194 57.572 56.400 -0.037 0.000 0.799 147 E CB -0.350 29.416 29.700 0.110 0.000 0.748 147 E HN 0.472 nan 8.360 nan 0.000 0.449 148 F N 0.473 119.995 119.950 -0.714 0.000 2.095 148 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 148 F C 1.681 176.936 175.800 -0.908 0.000 1.104 148 F CA 1.428 58.635 58.000 -1.322 0.000 1.232 148 F CB -0.491 37.488 39.000 -1.701 0.000 0.987 148 F HN 0.022 nan 8.300 nan 0.000 0.475 149 F N 0.091 119.590 119.950 -0.751 0.000 2.451 149 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 149 F C 2.464 177.962 175.800 -0.502 0.000 1.101 149 F CA 1.221 58.679 58.000 -0.904 0.000 1.436 149 F CB -0.976 37.623 39.000 -0.669 0.000 1.074 149 F HN -0.096 nan 8.300 nan 0.000 0.553 150 S N -1.044 114.531 115.700 -0.209 0.000 2.575 150 S HA 0.038 4.508 4.470 -0.000 0.000 0.215 150 S C 0.910 175.444 174.600 -0.111 0.000 0.966 150 S CA 0.113 58.251 58.200 -0.103 0.000 0.911 150 S CB -0.368 62.797 63.200 -0.059 0.000 0.780 150 S HN 0.300 nan 8.310 nan 0.000 0.514 151 S N 0.975 116.542 115.700 -0.222 0.000 2.652 151 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 151 S C 0.868 175.418 174.600 -0.084 0.000 1.243 151 S CA -0.531 57.592 58.200 -0.130 0.000 0.999 151 S CB 1.245 64.345 63.200 -0.167 0.000 0.973 151 S HN 0.134 nan 8.310 nan 0.000 0.544 152 E N 0.876 121.071 120.200 -0.009 0.000 2.106 152 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 152 E C 1.878 178.470 176.600 -0.014 0.000 0.984 152 E CA 1.581 57.976 56.400 -0.007 0.000 0.806 152 E CB -0.439 29.275 29.700 0.023 0.000 0.750 152 E HN 0.767 nan 8.360 nan 0.000 0.458 153 Q N -1.042 118.781 119.800 0.038 0.000 2.084 153 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 153 Q C 1.796 177.784 176.000 -0.019 0.000 0.978 153 Q CA 1.714 57.568 55.803 0.085 0.000 0.844 153 Q CB -0.535 28.373 28.738 0.283 0.000 0.898 153 Q HN 0.440 nan 8.270 nan 0.000 0.426 154 Y N 0.888 120.936 120.300 -0.421 0.000 2.242 154 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 154 Y C 2.272 178.015 175.900 -0.263 0.000 1.137 154 Y CA 1.436 59.174 58.100 -0.603 0.000 1.181 154 Y CB 0.011 37.736 38.460 -1.226 0.000 0.989 154 Y HN -0.058 nan 8.280 nan 0.000 0.527 155 R N -0.502 119.835 120.500 -0.271 0.000 2.096 155 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 155 R C 1.934 178.100 176.300 -0.223 0.000 1.127 155 R CA 2.052 58.004 56.100 -0.247 0.000 0.968 155 R CB -0.310 29.926 30.300 -0.108 0.000 0.861 155 R HN 0.552 nan 8.270 nan 0.000 0.440 156 T N -4.803 109.660 114.554 -0.152 0.000 3.023 156 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 156 T C 1.342 175.991 174.700 -0.085 0.000 1.050 156 T CA 0.559 62.602 62.100 -0.094 0.000 1.088 156 T CB 0.666 69.509 68.868 -0.041 0.000 0.946 156 T HN 0.361 nan 8.240 nan 0.000 0.480 157 G N 1.617 110.364 108.800 -0.090 0.000 2.148 157 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 157 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 157 G C -0.102 174.822 174.900 0.040 0.000 0.981 157 G CA 0.177 45.266 45.100 -0.019 0.000 0.670 157 G HN 0.607 nan 8.290 nan 0.000 0.528 158 K N 0.573 120.995 120.400 0.036 0.000 2.292 158 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 158 K C -2.568 174.074 176.600 0.071 0.000 0.940 158 K CA -2.286 54.030 56.287 0.049 0.000 0.811 158 K CB 2.075 34.592 32.500 0.027 0.000 1.120 158 K HN 0.004 nan 8.250 nan 0.000 0.428 159 P HA 0.229 nan 4.420 nan 0.000 0.271 159 P C -0.269 177.065 177.300 0.057 0.000 1.218 159 P CA -0.128 63.018 63.100 0.077 0.000 0.780 159 P CB 0.483 32.218 31.700 0.058 0.000 0.901 160 I N 4.861 125.467 120.570 0.061 0.000 2.306 160 I HA 0.183 4.352 4.170 -0.000 0.000 0.288 160 I C -1.426 174.706 176.117 0.025 0.000 1.036 160 I CA -2.148 59.178 61.300 0.042 0.000 1.221 160 I CB 1.579 39.609 38.000 0.049 0.000 1.385 160 I HN 0.246 nan 8.210 nan 0.000 0.472 161 P HA -0.175 nan 4.420 nan 0.000 0.216 161 P C 0.797 178.095 177.300 -0.004 0.000 1.150 161 P CA 1.331 64.434 63.100 0.005 0.000 0.843 161 P CB 0.184 31.887 31.700 0.005 0.000 0.787 162 D N -1.216 119.184 120.400 -0.001 0.000 2.348 162 D HA -0.078 4.561 4.640 -0.000 0.000 0.216 162 D C 1.513 177.805 176.300 -0.013 0.000 0.970 162 D CA 0.761 54.757 54.000 -0.008 0.000 0.889 162 D CB -0.171 40.628 40.800 -0.002 0.000 0.912 162 D HN 0.239 nan 8.370 nan 0.000 0.524 163 Q N 0.006 119.800 119.800 -0.010 0.000 2.320 163 Q HA 0.194 4.533 4.340 -0.000 0.000 0.201 163 Q C 0.444 176.409 176.000 -0.058 0.000 0.910 163 Q CA 0.028 55.815 55.803 -0.026 0.000 0.946 163 Q CB 0.928 29.665 28.738 -0.002 0.000 1.062 163 Q HN 0.330 nan 8.270 nan 0.000 0.503 164 L N 0.298 121.494 121.223 -0.046 0.000 2.322 164 L HA 0.434 4.773 4.340 -0.000 0.000 0.269 164 L C 0.110 176.945 176.870 -0.060 0.000 1.012 164 L CA -0.974 53.834 54.840 -0.054 0.000 0.815 164 L CB 1.292 43.326 42.059 -0.042 0.000 1.295 164 L HN -0.083 nan 8.230 nan 0.000 0.438 165 L N 1.736 122.915 121.223 -0.073 0.000 2.426 165 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 165 L C 1.375 178.182 176.870 -0.105 0.000 1.169 165 L CA -0.447 54.321 54.840 -0.120 0.000 0.836 165 L CB 0.504 42.431 42.059 -0.221 0.000 1.112 165 L HN 0.631 nan 8.230 nan 0.000 0.465 166 K N 1.845 122.184 120.400 -0.103 0.000 2.147 166 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 166 K C 0.233 176.775 176.600 -0.097 0.000 1.049 166 K CA 1.248 57.485 56.287 -0.084 0.000 0.936 166 K CB 0.014 32.469 32.500 -0.073 0.000 0.722 166 K HN 0.765 nan 8.250 nan 0.000 0.446 167 E N -0.094 120.018 120.200 -0.146 0.000 2.390 167 E HA 0.316 4.665 4.350 -0.000 0.000 0.280 167 E C -2.939 173.481 176.600 -0.300 0.000 0.992 167 E CA -1.969 54.330 56.400 -0.170 0.000 0.790 167 E CB 1.655 31.273 29.700 -0.137 0.000 1.248 167 E HN -0.247 nan 8.360 nan 0.000 0.447 168 P HA 0.073 nan 4.420 nan 0.000 0.271 168 P C -1.769 175.079 177.300 -0.754 0.000 1.233 168 P CA -0.958 61.722 63.100 -0.701 0.000 0.789 168 P CB 0.077 31.430 31.700 -0.577 0.000 0.951 169 P HA -0.024 nan 4.420 nan 0.000 0.225 169 P C 0.000 177.054 177.300 -0.409 0.000 1.148 169 P CA 1.283 63.956 63.100 -0.713 0.000 0.779 169 P CB -0.162 31.074 31.700 -0.774 0.000 0.780 170 F N -3.047 116.756 119.950 -0.245 0.000 2.662 170 F HA 0.760 5.287 4.527 -0.000 0.000 0.312 170 F C -3.223 172.523 175.800 -0.091 0.000 1.113 170 F CA -3.914 54.012 58.000 -0.124 0.000 0.951 170 F CB -0.519 38.436 39.000 -0.075 0.000 1.344 170 F HN -0.438 nan 8.300 nan 0.000 0.462 171 P HA 0.285 nan 4.420 nan 0.000 0.271 171 P C -0.405 177.057 177.300 0.271 0.000 1.216 171 P CA -0.196 62.995 63.100 0.153 0.000 0.771 171 P CB 0.693 32.446 31.700 0.089 0.000 0.864 172 L N 1.243 122.581 121.223 0.191 0.000 2.467 172 L HA 0.107 4.446 4.340 -0.000 0.000 0.270 172 L C 1.252 178.198 176.870 0.127 0.000 1.205 172 L CA -0.122 54.843 54.840 0.209 0.000 0.828 172 L CB 0.148 42.295 42.059 0.147 0.000 1.101 172 L HN 0.430 nan 8.230 nan 0.000 0.479 173 S N 0.134 115.899 115.700 0.108 0.000 2.560 173 S HA 0.038 4.508 4.470 -0.000 0.000 0.284 173 S C 0.831 175.456 174.600 0.041 0.000 1.327 173 S CA -0.112 58.122 58.200 0.056 0.000 1.055 173 S CB 0.442 63.671 63.200 0.048 0.000 0.868 173 S HN 0.760 nan 8.310 nan 0.000 0.506 174 T N 2.367 116.935 114.554 0.023 0.000 3.174 174 T HA 0.347 4.697 4.350 -0.000 0.000 0.269 174 T C 0.373 175.079 174.700 0.009 0.000 1.017 174 T CA -0.475 61.634 62.100 0.015 0.000 0.899 174 T CB -0.101 68.774 68.868 0.011 0.000 1.077 174 T HN 0.543 nan 8.240 nan 0.000 0.552 175 R N 2.285 122.789 120.500 0.007 0.000 2.539 175 R HA 0.474 4.814 4.340 -0.000 0.000 0.275 175 R C 0.492 176.807 176.300 0.025 0.000 1.077 175 R CA -0.275 55.826 56.100 0.003 0.000 1.097 175 R CB 0.722 31.014 30.300 -0.013 0.000 1.018 175 R HN 0.500 nan 8.270 nan 0.000 0.483 176 S N 2.659 118.376 115.700 0.029 0.000 2.585 176 S HA 0.264 4.733 4.470 -0.000 0.000 0.273 176 S C 0.557 175.204 174.600 0.078 0.000 1.339 176 S CA -0.715 57.515 58.200 0.050 0.000 1.028 176 S CB 0.706 63.934 63.200 0.048 0.000 0.906 176 S HN 0.300 nan 8.310 nan 0.000 0.528 183 L N 4.135 125.504 121.223 0.243 0.000 2.017 183 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 183 L C 2.033 179.023 176.870 0.201 0.000 1.073 183 L CA 2.702 57.659 54.840 0.195 0.000 0.745 183 L CB -0.637 41.512 42.059 0.150 0.000 0.894 183 L HN 0.914 nan 8.230 nan 0.000 0.432 184 D N -0.608 119.893 120.400 0.168 0.000 2.123 184 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 184 D C 2.092 178.475 176.300 0.140 0.000 0.992 184 D CA 1.463 55.537 54.000 0.124 0.000 0.833 184 D CB -0.000 40.858 40.800 0.097 0.000 0.954 184 D HN 0.451 nan 8.370 nan 0.000 0.455 185 A N -0.619 122.296 122.820 0.159 0.000 1.930 185 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 185 A C 2.219 179.909 177.584 0.177 0.000 1.175 185 A CA 1.362 53.481 52.037 0.137 0.000 0.627 185 A CB -1.361 17.715 19.000 0.128 0.000 0.815 185 A HN 0.531 nan 8.150 nan 0.000 0.443 186 W N 0.648 121.994 121.300 0.076 0.000 2.355 186 W HA -0.154 4.506 4.660 -0.001 0.000 0.309 186 W C 1.791 178.408 176.519 0.164 0.000 1.206 186 W CA 1.937 59.356 57.345 0.124 0.000 1.284 186 W CB -0.254 29.252 29.460 0.078 0.000 1.145 186 W HN 0.252 nan 8.180 nan 0.000 0.502 187 L N 0.182 121.664 121.223 0.431 0.000 2.042 187 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 187 L C 2.131 179.054 176.870 0.088 0.000 1.076 187 L CA 2.033 57.023 54.840 0.250 0.000 0.749 187 L CB -1.012 41.174 42.059 0.211 0.000 0.893 187 L HN 0.019 nan 8.230 nan 0.000 0.432 188 D N -0.386 120.058 120.400 0.075 0.000 2.117 188 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 188 D C 2.263 178.609 176.300 0.077 0.000 0.987 188 D CA 1.405 55.446 54.000 0.069 0.000 0.829 188 D CB 0.137 40.953 40.800 0.027 0.000 0.961 188 D HN 0.290 nan 8.370 nan 0.000 0.460 189 S N -1.500 114.127 115.700 -0.121 0.000 2.447 189 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 189 S C 1.412 175.656 174.600 -0.594 0.000 1.006 189 S CA 0.696 58.693 58.200 -0.339 0.000 0.957 189 S CB -0.329 62.601 63.200 -0.450 0.000 0.773 189 S HN 0.414 nan 8.310 nan 0.000 0.507 190 H N 0.847 119.673 119.070 -0.407 0.000 2.542 190 H HA 0.179 4.735 4.556 -0.000 0.000 0.283 190 H C 1.729 176.882 175.328 -0.292 0.000 1.059 190 H CA 0.563 56.331 56.048 -0.465 0.000 1.162 190 H CB -0.220 29.048 29.762 -0.823 0.000 1.539 190 H HN 0.764 nan 8.280 nan 0.000 0.543 191 H N 0.795 119.786 119.070 -0.131 0.000 2.387 191 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 191 H C 1.629 176.914 175.328 -0.072 0.000 1.090 191 H CA 0.645 56.644 56.048 -0.081 0.000 1.332 191 H CB 0.056 29.778 29.762 -0.066 0.000 1.386 191 H HN 0.208 nan 8.280 nan 0.000 0.516 192 R N 0.623 120.781 120.500 -0.571 0.000 2.081 192 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 192 R C 2.573 178.778 176.300 -0.159 0.000 1.131 192 R CA 1.580 57.486 56.100 -0.322 0.000 0.960 192 R CB -0.123 29.961 30.300 -0.359 0.000 0.856 192 R HN 0.495 nan 8.270 nan 0.000 0.436 193 E N 0.830 120.939 120.200 -0.152 0.000 2.072 193 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 193 E C 1.958 178.517 176.600 -0.068 0.000 0.985 193 E CA 0.813 57.157 56.400 -0.094 0.000 0.801 193 E CB 0.050 29.703 29.700 -0.078 0.000 0.750 193 E HN 0.241 nan 8.360 nan 0.000 0.452 194 L N 0.539 121.727 121.223 -0.058 0.000 2.046 194 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 194 L C 2.523 179.379 176.870 -0.025 0.000 1.077 194 L CA 0.994 55.814 54.840 -0.034 0.000 0.747 194 L CB -0.296 41.761 42.059 -0.003 0.000 0.896 194 L HN 0.194 nan 8.230 nan 0.000 0.432 195 Q N -0.545 119.245 119.800 -0.016 0.000 2.389 195 Q HA 0.054 4.393 4.340 -0.000 0.000 0.204 195 Q C 2.136 178.122 176.000 -0.024 0.000 0.944 195 Q CA 1.013 56.810 55.803 -0.010 0.000 0.908 195 Q CB -0.035 28.715 28.738 0.021 0.000 1.002 195 Q HN 0.456 nan 8.270 nan 0.000 0.493 196 A N 0.047 122.846 122.820 -0.035 0.000 2.209 196 A HA 0.279 4.598 4.320 -0.000 0.000 0.212 196 A C 1.359 178.923 177.584 -0.033 0.000 1.158 196 A CA 1.040 53.056 52.037 -0.036 0.000 0.742 196 A CB -0.238 18.735 19.000 -0.045 0.000 0.790 196 A HN 0.385 nan 8.150 nan 0.000 0.472 197 G N -1.869 106.911 108.800 -0.033 0.000 2.131 197 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.201 197 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.201 197 G C 0.110 174.993 174.900 -0.027 0.000 1.000 197 G CA 0.162 45.244 45.100 -0.030 0.000 0.680 197 G HN 0.585 nan 8.290 nan 0.000 0.514 198 T N 2.450 116.981 114.554 -0.038 0.000 2.874 198 T HA 0.542 4.891 4.350 -0.000 0.000 0.321 198 T C -2.372 172.283 174.700 -0.076 0.000 1.075 198 T CA -0.978 61.095 62.100 -0.046 0.000 0.966 198 T CB 2.254 71.095 68.868 -0.046 0.000 1.001 198 T HN 0.102 nan 8.240 nan 0.000 0.476 199 P HA 0.370 nan 4.420 nan 0.000 0.271 199 P C -0.821 176.362 177.300 -0.196 0.000 1.218 199 P CA -0.439 62.510 63.100 -0.252 0.000 0.780 199 P CB 0.673 32.130 31.700 -0.405 0.000 0.901 200 L N 1.117 122.224 121.223 -0.193 0.000 2.410 200 L HA 0.395 4.734 4.340 -0.000 0.000 0.270 200 L C 0.328 177.149 176.870 -0.082 0.000 0.983 200 L CA -0.803 53.992 54.840 -0.075 0.000 0.822 200 L CB 2.169 44.229 42.059 0.002 0.000 1.285 200 L HN 0.280 nan 8.230 nan 0.000 0.409 201 S N 1.435 117.088 115.700 -0.079 0.000 2.528 201 S HA 0.246 4.716 4.470 -0.000 0.000 0.277 201 S C 0.968 175.418 174.600 -0.251 0.000 1.297 201 S CA -0.543 57.575 58.200 -0.136 0.000 1.052 201 S CB 0.700 63.868 63.200 -0.054 0.000 0.917 201 S HN 0.507 nan 8.310 nan 0.000 0.492 202 L N 4.764 125.605 121.223 -0.637 0.000 2.056 202 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 202 L C 1.237 177.515 176.870 -0.987 0.000 1.078 202 L CA 1.863 55.916 54.840 -1.312 0.000 0.749 202 L CB -0.446 40.443 42.059 -1.949 0.000 0.901 202 L HN 0.759 nan 8.230 nan 0.000 0.433 203 F N -1.474 118.346 119.950 -0.217 0.000 2.724 203 F HA 0.528 5.055 4.527 -0.001 0.000 0.306 203 F C 1.469 177.317 175.800 0.080 0.000 1.100 203 F CA 0.132 58.057 58.000 -0.126 0.000 1.255 203 F CB -0.528 38.268 39.000 -0.339 0.000 1.072 203 F HN 0.062 nan 8.300 nan 0.000 0.589 204 G N 1.347 110.255 108.800 0.179 0.000 2.660 204 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.215 204 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.215 204 G C 0.342 175.348 174.900 0.176 0.000 1.345 204 G CA -0.060 45.136 45.100 0.161 0.000 0.877 204 G HN 0.286 nan 8.290 nan 0.000 0.549 205 D N -0.990 119.473 120.400 0.105 0.000 2.355 205 D HA -0.065 4.574 4.640 -0.000 0.000 0.218 205 D C 1.994 178.308 176.300 0.023 0.000 1.004 205 D CA 1.668 55.706 54.000 0.063 0.000 0.880 205 D CB -0.325 40.494 40.800 0.032 0.000 0.911 205 D HN 0.963 nan 8.370 nan 0.000 0.528 206 T N -2.748 111.795 114.554 -0.019 0.000 3.129 206 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 206 T C 0.195 174.648 174.700 -0.410 0.000 1.117 206 T CA -0.248 61.724 62.100 -0.214 0.000 1.034 206 T CB -0.514 68.169 68.868 -0.308 0.000 0.968 206 T HN 0.015 nan 8.240 nan 0.000 0.526 207 Y N 0.460 120.753 120.300 -0.011 0.000 2.549 207 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 207 Y C 1.500 177.385 175.900 -0.025 0.000 1.053 207 Y CA -1.465 56.613 58.100 -0.036 0.000 1.105 207 Y CB 1.664 40.091 38.460 -0.054 0.000 1.258 207 Y HN -0.047 nan 8.280 nan 0.000 0.478 208 E N 0.407 120.682 120.200 0.126 0.000 2.047 208 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 208 E C -0.119 176.524 176.600 0.072 0.000 0.987 208 E CA 0.958 57.395 56.400 0.063 0.000 0.799 208 E CB 0.063 29.777 29.700 0.023 0.000 0.752 208 E HN 0.719 nan 8.360 nan 0.000 0.449 209 T N 2.090 116.686 114.554 0.070 0.000 2.940 209 T HA 0.063 4.413 4.350 -0.000 0.000 0.309 209 T C -0.226 174.528 174.700 0.090 0.000 1.056 209 T CA 0.050 62.178 62.100 0.047 0.000 1.137 209 T CB 1.035 69.892 68.868 -0.018 0.000 0.976 209 T HN 0.083 nan 8.240 nan 0.000 0.547 210 Q N 2.179 122.030 119.800 0.086 0.000 2.327 210 Q HA 0.437 4.776 4.340 -0.000 0.000 0.270 210 Q C -1.113 174.940 176.000 0.089 0.000 1.022 210 Q CA -0.477 55.380 55.803 0.090 0.000 0.773 210 Q CB 2.140 30.925 28.738 0.078 0.000 1.251 210 Q HN 0.415 nan 8.270 nan 0.000 0.457 211 V N 4.803 124.757 119.914 0.067 0.000 2.334 211 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 211 V C -0.096 175.932 176.094 -0.109 0.000 1.016 211 V CA -0.567 61.743 62.300 0.017 0.000 0.832 211 V CB 1.267 33.098 31.823 0.014 0.000 0.999 211 V HN 0.559 nan 8.190 nan 0.000 0.439 212 I N 3.865 124.412 120.570 -0.037 0.000 2.493 212 I HA 0.727 4.896 4.170 -0.000 0.000 0.298 212 I C 0.413 176.427 176.117 -0.172 0.000 0.998 212 I CA -0.623 60.573 61.300 -0.173 0.000 1.137 212 I CB 1.814 39.680 38.000 -0.223 0.000 1.310 212 I HN 0.627 nan 8.210 nan 0.000 0.445 213 A N 6.337 129.007 122.820 -0.249 0.000 2.312 213 A HA 0.788 5.108 4.320 -0.000 0.000 0.326 213 A C -1.525 175.885 177.584 -0.290 0.000 1.172 213 A CA -0.316 51.670 52.037 -0.085 0.000 0.821 213 A CB 0.681 19.755 19.000 0.124 0.000 1.166 213 A HN 0.595 nan 8.150 nan 0.000 0.493 214 Y N 0.534 120.834 120.300 0.000 0.000 2.442 214 Y HA 0.582 5.131 4.550 -0.000 0.000 0.344 214 Y C 0.912 176.741 175.900 -0.118 0.000 0.976 214 Y CA -0.324 57.721 58.100 -0.091 0.000 1.040 214 Y CB 2.394 40.712 38.460 -0.237 0.000 1.228 214 Y HN 0.892 nan 8.280 nan 0.000 0.451 215 G N 0.542 109.359 108.800 0.028 0.000 2.736 215 G HA2 0.273 4.233 3.960 -0.000 0.000 0.229 215 G HA3 0.273 4.233 3.960 -0.000 0.000 0.229 215 G C -1.037 173.814 174.900 -0.082 0.000 1.380 215 G CA -0.901 44.185 45.100 -0.023 0.000 1.040 215 G HN 0.593 nan 8.290 nan 0.000 0.568 216 Q N -0.426 119.331 119.800 -0.073 0.000 2.349 216 Q HA 0.445 4.785 4.340 -0.000 0.000 0.287 216 Q C 0.296 176.236 176.000 -0.099 0.000 1.044 216 Q CA 0.997 56.744 55.803 -0.094 0.000 0.918 216 Q CB 0.187 28.890 28.738 -0.059 0.000 1.242 216 Q HN 1.142 nan 8.270 nan 0.000 0.405 217 G N 1.364 110.087 108.800 -0.129 0.000 2.369 217 G HA2 0.177 4.137 3.960 -0.000 0.000 0.295 217 G HA3 0.177 4.137 3.960 -0.000 0.000 0.295 217 G C -1.446 173.364 174.900 -0.151 0.000 1.298 217 G CA -0.295 44.739 45.100 -0.109 0.000 0.940 217 G HN 0.980 nan 8.290 nan 0.000 0.536 218 S N -1.336 114.304 115.700 -0.100 0.000 2.568 218 S HA 0.931 5.401 4.470 -0.000 0.000 0.293 218 S C -0.436 174.139 174.600 -0.042 0.000 1.089 218 S CA -0.075 58.073 58.200 -0.088 0.000 0.945 218 S CB 2.187 65.361 63.200 -0.043 0.000 1.077 218 S HN 1.480 nan 8.310 nan 0.000 0.485 219 S N 0.370 116.068 115.700 -0.003 0.000 2.595 219 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 219 S C -1.377 173.228 174.600 0.007 0.000 1.117 219 S CA -0.797 57.427 58.200 0.039 0.000 0.873 219 S CB 1.868 65.143 63.200 0.125 0.000 1.108 219 S HN 0.867 nan 8.310 nan 0.000 0.477 220 E N 0.346 120.514 120.200 -0.054 0.000 2.199 220 E HA 0.605 4.955 4.350 -0.000 0.000 0.269 220 E C -0.485 175.928 176.600 -0.313 0.000 0.899 220 E CA -0.608 55.694 56.400 -0.163 0.000 0.772 220 E CB 1.358 30.995 29.700 -0.105 0.000 1.155 220 E HN 0.725 nan 8.360 nan 0.000 0.408 221 G N 3.694 112.056 108.800 -0.730 0.000 2.370 221 G HA2 0.438 4.398 3.960 -0.000 0.000 0.317 221 G HA3 0.438 4.398 3.960 -0.000 0.000 0.317 221 G C -1.034 173.606 174.900 -0.433 0.000 1.162 221 G CA -0.508 44.031 45.100 -0.934 0.000 0.922 221 G HN 0.457 nan 8.290 nan 0.000 0.454 222 L N 1.840 122.965 121.223 -0.164 0.000 2.418 222 L HA 0.388 4.727 4.340 -0.000 0.000 0.265 222 L C 1.154 178.033 176.870 0.015 0.000 1.143 222 L CA -0.609 54.196 54.840 -0.058 0.000 0.809 222 L CB 0.734 42.777 42.059 -0.026 0.000 1.124 222 L HN 0.492 nan 8.230 nan 0.000 0.456 223 R N 3.832 124.348 120.500 0.027 0.000 2.561 223 R HA -0.020 4.320 4.340 -0.000 0.000 0.347 223 R C -0.590 175.735 176.300 0.042 0.000 0.916 223 R CA 0.408 56.535 56.100 0.046 0.000 1.063 223 R CB -0.218 30.100 30.300 0.030 0.000 0.916 223 R HN 0.594 nan 8.270 nan 0.000 0.410 224 Q N 1.540 121.373 119.800 0.056 0.000 2.241 224 Q HA 0.131 4.471 4.340 -0.000 0.000 0.262 224 Q C 0.532 176.551 176.000 0.032 0.000 1.014 224 Q CA -0.865 54.965 55.803 0.044 0.000 0.885 224 Q CB 1.217 29.990 28.738 0.057 0.000 1.311 224 Q HN 0.533 nan 8.270 nan 0.000 0.461 225 N N -0.616 118.099 118.700 0.024 0.000 2.313 225 N HA 0.046 4.786 4.740 -0.000 0.000 0.207 225 N C -0.328 175.190 175.510 0.013 0.000 1.141 225 N CA 0.016 53.076 53.050 0.016 0.000 0.830 225 N CB 0.139 38.634 38.487 0.013 0.000 1.008 225 N HN 0.291 nan 8.380 nan 0.000 0.481 226 V N -3.822 116.103 119.914 0.018 0.000 3.001 226 V HA 0.570 4.690 4.120 -0.000 0.000 0.314 226 V C -0.637 175.462 176.094 0.007 0.000 1.099 226 V CA -1.181 61.126 62.300 0.012 0.000 0.989 226 V CB 1.685 33.519 31.823 0.018 0.000 1.040 226 V HN -0.189 nan 8.190 nan 0.000 0.434 227 D N 1.129 121.524 120.400 -0.009 0.000 2.344 227 D HA 0.600 5.239 4.640 -0.000 0.000 0.244 227 D C -0.415 175.878 176.300 -0.012 0.000 1.134 227 D CA 0.098 54.080 54.000 -0.030 0.000 0.930 227 D CB 1.788 42.556 40.800 -0.052 0.000 1.175 227 D HN 0.568 nan 8.370 nan 0.000 0.437 228 V N 1.305 121.193 119.914 -0.043 0.000 2.638 228 V HA 0.270 4.390 4.120 -0.000 0.000 0.306 228 V C -1.097 174.984 176.094 -0.020 0.000 1.052 228 V CA -0.993 61.296 62.300 -0.018 0.000 0.885 228 V CB 2.120 33.916 31.823 -0.045 0.000 0.999 228 V HN 0.516 nan 8.190 nan 0.000 0.424 229 W N 6.256 127.463 121.300 -0.155 0.000 2.376 229 W HA 0.741 5.400 4.660 -0.001 0.000 0.312 229 W C -1.099 175.348 176.519 -0.121 0.000 1.060 229 W CA -0.772 56.469 57.345 -0.174 0.000 1.221 229 W CB 1.132 30.516 29.460 -0.127 0.000 1.281 229 W HN 0.427 nan 8.180 nan 0.000 0.456 230 L N 5.965 126.806 121.223 -0.637 0.000 2.322 230 L HA 0.461 4.801 4.340 -0.000 0.000 0.279 230 L C -0.806 175.607 176.870 -0.761 0.000 1.036 230 L CA -0.877 53.597 54.840 -0.610 0.000 0.807 230 L CB 1.313 42.925 42.059 -0.745 0.000 1.226 230 L HN 0.405 nan 8.230 nan 0.000 0.433 231 W N 3.364 124.273 121.300 -0.652 0.000 2.587 231 W HA 0.331 4.991 4.660 -0.000 0.000 0.324 231 W C -0.661 175.743 176.519 -0.192 0.000 1.008 231 W CA -1.298 55.702 57.345 -0.575 0.000 1.265 231 W CB 1.532 30.577 29.460 -0.692 0.000 1.328 231 W HN 0.401 nan 8.180 nan 0.000 0.432 232 Q N 4.800 124.716 119.800 0.193 0.000 2.369 232 Q HA 0.252 4.591 4.340 -0.000 0.000 0.247 232 Q C 0.490 176.461 176.000 -0.049 0.000 1.083 232 Q CA 0.364 56.227 55.803 0.101 0.000 0.905 232 Q CB 0.684 29.510 28.738 0.147 0.000 1.305 232 Q HN 0.720 nan 8.270 nan 0.000 0.465 233 L N 1.892 122.977 121.223 -0.231 0.000 2.068 233 L HA 0.115 4.454 4.340 -0.000 0.000 0.204 233 L C 0.378 177.163 176.870 -0.141 0.000 1.076 233 L CA 1.001 55.620 54.840 -0.369 0.000 0.753 233 L CB 0.069 41.871 42.059 -0.428 0.000 0.910 233 L HN 0.571 nan 8.230 nan 0.000 0.439 234 E N -1.433 118.719 120.200 -0.079 0.000 2.383 234 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 234 E C -0.357 176.234 176.600 -0.014 0.000 0.918 234 E CA -0.185 56.194 56.400 -0.035 0.000 0.764 234 E CB 2.353 32.029 29.700 -0.041 0.000 1.252 234 E HN 0.131 nan 8.360 nan 0.000 0.449 235 G N 1.219 110.018 108.800 -0.002 0.000 2.697 235 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.240 235 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.240 235 G C -0.444 174.468 174.900 0.021 0.000 1.346 235 G CA -0.137 44.965 45.100 0.003 0.000 0.887 235 G HN 0.486 nan 8.290 nan 0.000 0.569 236 S N -0.949 114.762 115.700 0.019 0.000 2.632 236 S HA 0.939 5.409 4.470 -0.000 0.000 0.289 236 S C 0.085 174.712 174.600 0.044 0.000 1.115 236 S CA 0.304 58.529 58.200 0.042 0.000 0.889 236 S CB 1.999 65.222 63.200 0.037 0.000 1.116 236 S HN 2.040 nan 8.310 nan 0.000 0.486 237 S N -0.295 115.464 115.700 0.097 0.000 2.656 237 S HA 0.837 5.307 4.470 -0.000 0.000 0.273 237 S C -1.651 173.052 174.600 0.171 0.000 1.168 237 S CA -0.741 57.537 58.200 0.130 0.000 0.817 237 S CB 1.124 64.482 63.200 0.263 0.000 1.146 237 S HN 0.492 nan 8.310 nan 0.000 0.475 238 V N 1.118 121.156 119.914 0.207 0.000 2.638 238 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 238 V C -0.885 175.364 176.094 0.258 0.000 1.052 238 V CA -0.629 61.775 62.300 0.173 0.000 0.885 238 V CB 1.738 33.623 31.823 0.104 0.000 0.999 238 V HN 0.833 nan 8.190 nan 0.000 0.424 239 V N 4.098 124.102 119.914 0.149 0.000 2.435 239 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 239 V C 0.421 176.563 176.094 0.081 0.000 1.030 239 V CA -0.076 62.284 62.300 0.100 0.000 0.881 239 V CB 1.977 33.737 31.823 -0.105 0.000 0.983 239 V HN 1.001 nan 8.190 nan 0.000 0.445 243 G N -0.161 108.650 108.800 0.018 0.000 2.143 243 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 243 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 243 G C 0.283 175.192 174.900 0.016 0.000 0.981 243 G CA 0.582 45.692 45.100 0.016 0.000 0.665 243 G HN 0.760 nan 8.290 nan 0.000 0.528 244 R N -0.828 119.683 120.500 0.017 0.000 2.807 244 R HA 0.705 5.045 4.340 -0.000 0.000 0.276 244 R C -0.088 176.225 176.300 0.022 0.000 0.979 244 R CA -0.978 55.132 56.100 0.016 0.000 0.928 244 R CB 1.430 31.737 30.300 0.011 0.000 1.191 244 R HN 0.184 nan 8.270 nan 0.000 0.471 245 R N 1.784 122.298 120.500 0.023 0.000 2.407 245 R HA 0.446 4.785 4.340 -0.000 0.000 0.303 245 R C -0.964 175.351 176.300 0.025 0.000 0.981 245 R CA -0.805 55.313 56.100 0.031 0.000 0.905 245 R CB 1.028 31.348 30.300 0.034 0.000 1.099 245 R HN 0.346 nan 8.270 nan 0.000 0.459 246 L N -0.783 120.455 121.223 0.025 0.000 2.401 246 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 246 L C -0.224 176.665 176.870 0.031 0.000 0.991 246 L CA -0.699 54.152 54.840 0.018 0.000 0.818 246 L CB 2.226 44.284 42.059 -0.002 0.000 1.321 246 L HN 0.556 nan 8.230 nan 0.000 0.413 247 S N 2.829 118.550 115.700 0.035 0.000 2.562 247 S HA 0.751 5.221 4.470 -0.000 0.000 0.275 247 S C -0.245 174.384 174.600 0.048 0.000 1.281 247 S CA -0.715 57.516 58.200 0.050 0.000 1.045 247 S CB 0.821 64.049 63.200 0.046 0.000 0.962 247 S HN 0.681 nan 8.310 nan 0.000 0.503 248 L N 2.781 124.048 121.223 0.073 0.000 2.276 248 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 248 L C 0.655 177.575 176.870 0.083 0.000 1.024 248 L CA -0.720 54.164 54.840 0.073 0.000 0.826 248 L CB 0.969 43.083 42.059 0.093 0.000 1.211 248 L HN 0.937 nan 8.230 nan 0.000 0.422 249 A N 5.598 128.461 122.820 0.072 0.000 2.272 249 A HA 0.625 4.945 4.320 -0.000 0.000 0.275 249 A C -2.362 175.271 177.584 0.083 0.000 1.096 249 A CA -1.432 50.646 52.037 0.069 0.000 0.822 249 A CB -0.154 18.883 19.000 0.062 0.000 1.088 249 A HN 0.434 nan 8.150 nan 0.000 0.495 250 P HA 0.120 nan 4.420 nan 0.000 0.262 250 P C -0.102 177.272 177.300 0.123 0.000 1.182 250 P CA 1.498 64.644 63.100 0.076 0.000 0.761 250 P CB 0.365 32.099 31.700 0.057 0.000 0.795 251 D N 0.199 120.703 120.400 0.173 0.000 2.911 251 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 251 D C -0.452 176.054 176.300 0.343 0.000 1.041 251 D CA 1.126 55.329 54.000 0.339 0.000 1.013 251 D CB -1.280 39.698 40.800 0.296 0.000 1.093 251 D HN 0.327 nan 8.370 nan 0.000 0.431 252 D N 0.036 120.564 120.400 0.213 0.000 2.341 252 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 252 D C 0.477 176.835 176.300 0.096 0.000 1.106 252 D CA 0.409 54.484 54.000 0.126 0.000 0.905 252 D CB 1.209 42.055 40.800 0.075 0.000 1.202 252 D HN 0.261 nan 8.370 nan 0.000 0.426 253 S N 0.996 116.663 115.700 -0.054 0.000 2.600 253 S HA 0.756 5.225 4.470 -0.000 0.000 0.300 253 S C -0.966 173.511 174.600 -0.205 0.000 1.087 253 S CA -0.935 57.094 58.200 -0.285 0.000 0.965 253 S CB 1.918 64.843 63.200 -0.459 0.000 1.089 253 S HN 0.280 nan 8.310 nan 0.000 0.496 254 L N 1.635 122.634 121.223 -0.374 0.000 2.516 254 L HA 0.624 4.964 4.340 -0.000 0.000 0.267 254 L C -1.679 175.036 176.870 -0.259 0.000 0.957 254 L CA -0.727 53.962 54.840 -0.252 0.000 0.860 254 L CB 1.839 43.706 42.059 -0.320 0.000 1.265 254 L HN 0.863 nan 8.230 nan 0.000 0.403 255 L N 6.062 127.183 121.223 -0.171 0.000 2.278 255 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 255 L C -0.778 175.928 176.870 -0.275 0.000 1.072 255 L CA 0.077 54.772 54.840 -0.242 0.000 0.819 255 L CB 1.178 42.827 42.059 -0.684 0.000 1.176 255 L HN 0.459 nan 8.230 nan 0.000 0.435 256 V N 7.144 126.875 119.914 -0.304 0.000 2.353 256 V HA 0.219 4.339 4.120 -0.000 0.000 0.264 256 V C 0.518 176.491 176.094 -0.202 0.000 1.049 256 V CA -0.602 61.496 62.300 -0.337 0.000 0.896 256 V CB 0.638 32.095 31.823 -0.610 0.000 1.025 256 V HN 0.590 nan 8.190 nan 0.000 0.475 257 L N 4.187 125.322 121.223 -0.148 0.000 2.485 257 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 257 L C 1.254 178.093 176.870 -0.052 0.000 1.207 257 L CA 0.056 54.842 54.840 -0.090 0.000 0.855 257 L CB 0.404 42.422 42.059 -0.067 0.000 1.114 257 L HN 0.766 nan 8.230 nan 0.000 0.485 258 A N 2.851 125.652 122.820 -0.031 0.000 2.598 258 A HA 0.305 4.624 4.320 -0.000 0.000 0.239 258 A C 1.290 178.876 177.584 0.002 0.000 1.032 258 A CA 0.792 52.826 52.037 -0.005 0.000 0.760 258 A CB -0.437 18.561 19.000 -0.003 0.000 0.946 258 A HN 1.201 nan 8.150 nan 0.000 0.512 259 G N 1.814 110.625 108.800 0.018 0.000 2.176 259 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.232 259 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.232 259 G C 0.302 175.219 174.900 0.028 0.000 0.986 259 G CA 0.351 45.463 45.100 0.020 0.000 0.643 259 G HN 1.330 nan 8.290 nan 0.000 0.522 260 T N 2.192 116.770 114.554 0.040 0.000 2.744 260 T HA 0.581 4.931 4.350 -0.000 0.000 0.291 260 T C 0.416 175.196 174.700 0.134 0.000 0.957 260 T CA 0.235 62.370 62.100 0.059 0.000 1.002 260 T CB 1.563 70.442 68.868 0.019 0.000 0.919 260 T HN 0.319 nan 8.240 nan 0.000 0.468 261 S N 3.352 119.114 115.700 0.104 0.000 2.548 261 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 261 S C -0.542 174.169 174.600 0.184 0.000 1.315 261 S CA -0.721 57.538 58.200 0.099 0.000 1.050 261 S CB -0.037 63.186 63.200 0.038 0.000 0.918 261 S HN 0.761 nan 8.310 nan 0.000 0.497 262 Y N -0.768 119.520 120.300 -0.021 0.000 2.625 262 Y HA 0.833 5.383 4.550 -0.000 0.000 0.338 262 Y C -0.823 175.082 175.900 0.007 0.000 1.123 262 Y CA -1.603 56.481 58.100 -0.026 0.000 1.046 262 Y CB 0.728 39.143 38.460 -0.075 0.000 1.299 262 Y HN 0.686 nan 8.280 nan 0.000 0.464 263 A N 1.431 124.299 122.820 0.080 0.000 2.423 263 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 263 A C -2.430 175.317 177.584 0.272 0.000 1.104 263 A CA -0.544 51.527 52.037 0.058 0.000 0.757 263 A CB 1.501 20.530 19.000 0.048 0.000 1.313 263 A HN 0.841 nan 8.150 nan 0.000 0.423 264 W N 1.145 122.446 121.300 0.000 0.000 2.968 264 W HA 0.551 5.211 4.660 -0.001 0.000 0.337 264 W C -1.374 175.131 176.519 -0.022 0.000 1.060 264 W CA -0.807 56.547 57.345 0.015 0.000 1.240 264 W CB 1.337 30.807 29.460 0.016 0.000 1.370 264 W HN 0.724 nan 8.180 nan 0.000 0.459 265 E N 4.780 125.052 120.200 0.119 0.000 2.185 265 E HA 0.454 4.804 4.350 -0.000 0.000 0.261 265 E C -0.467 176.034 176.600 -0.165 0.000 0.879 265 E CA -0.848 55.516 56.400 -0.061 0.000 0.756 265 E CB 1.950 31.658 29.700 0.014 0.000 1.152 265 E HN 0.222 nan 8.360 nan 0.000 0.416 266 R N 1.366 121.687 120.500 -0.298 0.000 2.445 266 R HA 0.328 4.668 4.340 -0.000 0.000 0.308 266 R C 0.256 176.464 176.300 -0.153 0.000 0.961 266 R CA -0.580 55.341 56.100 -0.297 0.000 0.862 266 R CB 1.521 31.519 30.300 -0.504 0.000 1.144 266 R HN 0.539 nan 8.270 nan 0.000 0.447 267 T N -0.847 113.652 114.554 -0.091 0.000 2.788 267 T HA 0.081 4.431 4.350 -0.000 0.000 0.280 267 T C 0.314 174.984 174.700 -0.050 0.000 0.984 267 T CA -0.954 61.115 62.100 -0.053 0.000 0.972 267 T CB 0.737 69.590 68.868 -0.024 0.000 1.039 267 T HN 0.616 nan 8.240 nan 0.000 0.530 268 Q N 0.167 119.946 119.800 -0.034 0.000 2.315 268 Q HA 0.353 4.693 4.340 -0.000 0.000 0.289 268 Q C 1.221 177.205 176.000 -0.026 0.000 1.044 268 Q CA 0.017 55.803 55.803 -0.028 0.000 0.920 268 Q CB -0.307 28.419 28.738 -0.020 0.000 1.214 268 Q HN 1.411 nan 8.270 nan 0.000 0.392 269 G N 1.971 110.757 108.800 -0.023 0.000 2.189 269 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 269 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 269 G C 0.225 175.110 174.900 -0.025 0.000 0.975 269 G CA 0.438 45.525 45.100 -0.021 0.000 0.644 269 G HN 1.226 nan 8.290 nan 0.000 0.537 270 S N -0.921 114.759 115.700 -0.034 0.000 2.585 270 S HA 0.654 5.124 4.470 -0.000 0.000 0.273 270 S C -0.097 174.483 174.600 -0.034 0.000 1.339 270 S CA 0.036 58.214 58.200 -0.037 0.000 1.028 270 S CB 2.483 65.652 63.200 -0.051 0.000 0.906 270 S HN 1.174 nan 8.310 nan 0.000 0.528 271 V N 1.491 121.389 119.914 -0.027 0.000 2.623 271 V HA 0.823 4.943 4.120 -0.000 0.000 0.304 271 V C 0.034 176.123 176.094 -0.009 0.000 1.054 271 V CA -0.318 61.975 62.300 -0.012 0.000 0.882 271 V CB 1.152 32.963 31.823 -0.019 0.000 1.002 271 V HN 1.333 nan 8.190 nan 0.000 0.424 272 A N 4.979 127.837 122.820 0.063 0.000 2.515 272 A HA 0.995 5.315 4.320 -0.000 0.000 0.296 272 A C -1.463 176.268 177.584 0.246 0.000 1.094 272 A CA -0.645 51.477 52.037 0.142 0.000 0.718 272 A CB 1.764 20.945 19.000 0.301 0.000 1.307 272 A HN 0.736 nan 8.150 nan 0.000 0.408 273 L N 1.078 122.419 121.223 0.197 0.000 2.333 273 L HA 0.710 5.049 4.340 -0.000 0.000 0.269 273 L C 0.334 177.389 176.870 0.309 0.000 1.010 273 L CA -0.695 54.290 54.840 0.242 0.000 0.818 273 L CB 2.280 44.386 42.059 0.079 0.000 1.306 273 L HN 0.856 nan 8.230 nan 0.000 0.430 274 S N 0.833 116.782 115.700 0.416 0.000 2.532 274 S HA 0.832 5.301 4.470 -0.000 0.000 0.301 274 S C -0.825 173.909 174.600 0.222 0.000 1.083 274 S CA -0.722 57.639 58.200 0.268 0.000 1.025 274 S CB 2.158 65.578 63.200 0.367 0.000 1.056 274 S HN 0.250 nan 8.310 nan 0.000 0.494 275 V N 2.182 122.220 119.914 0.206 0.000 2.531 275 V HA 0.679 4.798 4.120 -0.000 0.000 0.301 275 V C -0.429 175.755 176.094 0.150 0.000 1.034 275 V CA -0.389 62.031 62.300 0.201 0.000 0.865 275 V CB 1.758 33.751 31.823 0.283 0.000 0.995 275 V HN 1.102 nan 8.190 nan 0.000 0.424 276 T N 4.401 119.021 114.554 0.111 0.000 2.893 276 T HA 0.539 4.888 4.350 -0.000 0.000 0.293 276 T C -0.807 173.924 174.700 0.052 0.000 1.027 276 T CA -0.638 61.509 62.100 0.079 0.000 0.988 276 T CB 1.912 70.831 68.868 0.086 0.000 1.043 276 T HN 0.649 nan 8.240 nan 0.000 0.461 277 Q N 1.948 121.765 119.800 0.028 0.000 2.771 277 Q HA 0.250 4.590 4.340 -0.000 0.000 0.247 277 Q C -1.396 174.610 176.000 0.010 0.000 0.986 277 Q CA -0.670 55.140 55.803 0.012 0.000 0.713 277 Q CB 1.378 30.108 28.738 -0.013 0.000 1.241 277 Q HN 0.504 nan 8.270 nan 0.000 0.488 278 D N 3.241 123.653 120.400 0.019 0.000 2.313 278 D HA 0.148 4.788 4.640 -0.000 0.000 0.239 278 D C -1.560 174.745 176.300 0.008 0.000 1.142 278 D CA -2.199 51.811 54.000 0.017 0.000 0.847 278 D CB 1.530 42.346 40.800 0.026 0.000 1.082 278 D HN 0.164 nan 8.370 nan 0.000 0.480 279 P HA -0.095 nan 4.420 nan 0.000 0.225 279 P C 0.943 178.241 177.300 -0.004 0.000 1.148 279 P CA 0.605 63.702 63.100 -0.005 0.000 0.779 279 P CB 0.131 31.828 31.700 -0.005 0.000 0.780 280 A N -0.794 122.027 122.820 0.002 0.000 2.125 280 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 280 A C 1.984 179.569 177.584 0.002 0.000 1.156 280 A CA 1.218 53.256 52.037 0.003 0.000 0.671 280 A CB -1.493 17.512 19.000 0.008 0.000 0.794 280 A HN 0.276 nan 8.150 nan 0.000 0.459 281 C N -0.273 119.029 119.300 0.004 0.000 2.693 281 C HA 0.250 4.710 4.460 -0.000 0.000 0.286 281 C C 1.062 176.051 174.990 -0.003 0.000 1.277 281 C CA -0.751 58.271 59.018 0.006 0.000 1.705 281 C CB -1.813 25.938 27.740 0.019 0.000 1.879 281 C HN 0.542 nan 8.230 nan 0.000 0.607 282 K N 2.206 122.598 120.400 -0.013 0.000 2.489 282 K HA 0.014 4.334 4.320 -0.000 0.000 0.278 282 K C -0.037 176.542 176.600 -0.035 0.000 1.000 282 K CA 0.428 56.698 56.287 -0.028 0.000 1.012 282 K CB 0.483 32.960 32.500 -0.037 0.000 0.903 282 K HN 0.111 nan 8.250 nan 0.000 0.485 283 K N 5.625 125.997 120.400 -0.048 0.000 2.379 283 K HA 0.054 4.373 4.320 -0.000 0.000 0.284 283 K C -1.647 174.921 176.600 -0.054 0.000 1.044 283 K CA -1.829 54.424 56.287 -0.056 0.000 0.974 283 K CB 0.698 33.151 32.500 -0.079 0.000 0.962 283 K HN 0.546 nan 8.250 nan 0.000 0.474 284 P HA -0.131 nan 4.420 nan 0.000 0.219 284 P C 0.342 177.619 177.300 -0.037 0.000 1.146 284 P CA 1.191 64.270 63.100 -0.036 0.000 0.808 284 P CB 0.131 31.815 31.700 -0.027 0.000 0.779 285 L N -6.944 114.254 121.223 -0.042 0.000 2.933 285 L HA 0.804 5.144 4.340 -0.000 0.000 0.271 285 L C -0.479 176.366 176.870 -0.042 0.000 1.071 285 L CA -0.665 54.154 54.840 -0.035 0.000 0.938 285 L CB 1.203 43.249 42.059 -0.021 0.000 1.534 285 L HN 0.150 nan 8.230 nan 0.000 0.396 286 G N 0.000 108.783 108.800 -0.028 0.000 5.446 286 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 286 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 286 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 286 G HN 0.000 nan 8.290 nan 0.000 0.925