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 3f6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSLGSYS RXXXXXXXPF VYDTRNKIGY QNANVWHISK DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTK YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGANTASTQG LSVRVTPVIL KRNXXARYSV QKTSIGSIRM DATA SEQUENCE RPYNGSSAGS VQTTVNFSLN PFTLND 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.409 177.584 -0.291 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 V N 0.841 120.550 119.914 -0.341 0.000 2.841 2 V HA 0.901 5.023 4.120 0.003 0.000 0.310 2 V C -0.525 175.526 176.094 -0.072 0.000 1.090 2 V CA 0.471 62.506 62.300 -0.441 0.000 0.930 2 V CB 2.232 33.456 31.823 -0.999 0.000 1.014 2 V HN 2.184 nan 8.190 nan 0.000 0.425 3 S N 5.234 120.987 115.700 0.087 0.000 2.588 3 S HA 0.706 5.178 4.470 0.003 0.000 0.275 3 S C -1.146 173.646 174.600 0.320 0.000 1.130 3 S CA -0.585 57.723 58.200 0.180 0.000 0.855 3 S CB 1.785 65.051 63.200 0.111 0.000 1.116 3 S HN 1.061 nan 8.310 nan 0.000 0.472 4 F N 2.746 122.767 119.950 0.119 0.000 2.411 4 F HA 0.577 5.106 4.527 0.003 0.000 0.355 4 F C 0.679 176.426 175.800 -0.089 0.000 1.117 4 F CA -1.430 56.559 58.000 -0.019 0.000 1.139 4 F CB 0.685 39.683 39.000 -0.004 0.000 1.120 4 F HN 0.684 nan 8.300 nan 0.000 0.493 5 I N 2.724 122.853 120.570 -0.735 0.000 4.154 5 I HA 0.506 4.678 4.170 0.003 0.000 0.334 5 I C 0.897 176.546 176.117 -0.780 0.000 1.371 5 I CA -0.124 60.815 61.300 -0.602 0.000 1.110 5 I CB -0.130 37.720 38.000 -0.250 0.000 1.085 5 I HN 0.568 nan 8.210 nan 0.000 0.398 6 G N 1.007 109.028 108.800 -1.298 0.000 2.531 6 G HA2 0.426 4.388 3.960 0.003 0.000 0.253 6 G HA3 0.426 4.388 3.960 0.003 0.000 0.253 6 G C -0.722 173.786 174.900 -0.653 0.000 1.439 6 G CA -0.284 44.343 45.100 -0.788 0.000 1.056 6 G HN 0.182 nan 8.290 nan 0.000 0.555 7 S N -2.309 113.271 115.700 -0.199 0.000 2.501 7 S HA 0.459 4.931 4.470 0.003 0.000 0.301 7 S C 1.245 175.906 174.600 0.102 0.000 1.096 7 S CA -0.204 57.982 58.200 -0.023 0.000 1.063 7 S CB 1.517 64.694 63.200 -0.039 0.000 1.042 7 S HN 0.427 nan 8.310 nan 0.000 0.494 8 T N 2.742 117.370 114.554 0.123 0.000 2.812 8 T HA 0.069 4.421 4.350 0.003 0.000 0.264 8 T C 0.090 174.695 174.700 -0.159 0.000 1.042 8 T CA 1.113 63.212 62.100 -0.002 0.000 1.140 8 T CB -0.108 68.755 68.868 -0.008 0.000 0.870 8 T HN 0.542 nan 8.240 nan 0.000 0.445 9 E N 2.342 122.456 120.200 -0.143 0.000 2.158 9 E HA 0.424 4.776 4.350 0.003 0.000 0.271 9 E C -0.708 175.755 176.600 -0.228 0.000 0.911 9 E CA -0.391 55.895 56.400 -0.189 0.000 0.767 9 E CB 1.110 30.750 29.700 -0.101 0.000 1.120 9 E HN 0.279 nan 8.360 nan 0.000 0.405 10 N N 2.362 120.862 118.700 -0.332 0.000 2.310 10 N HA 0.243 4.985 4.740 0.003 0.000 0.292 10 N C -1.264 174.168 175.510 -0.129 0.000 1.049 10 N CA -0.589 52.234 53.050 -0.379 0.000 0.849 10 N CB 2.122 40.058 38.487 -0.918 0.000 1.532 10 N HN 0.265 nan 8.380 nan 0.000 0.479 11 D N 0.990 121.404 120.400 0.023 0.000 2.210 11 D HA 0.269 4.911 4.640 0.003 0.000 0.249 11 D C -0.074 176.385 176.300 0.265 0.000 1.078 11 D CA -0.141 53.942 54.000 0.138 0.000 0.875 11 D CB 2.266 43.145 40.800 0.132 0.000 1.175 11 D HN 0.052 nan 8.370 nan 0.000 0.440 12 V N 1.673 121.737 119.914 0.249 0.000 2.347 12 V HA 0.672 4.794 4.120 0.003 0.000 0.280 12 V C 0.717 176.952 176.094 0.235 0.000 1.021 12 V CA -0.223 62.242 62.300 0.275 0.000 0.847 12 V CB 0.606 32.568 31.823 0.232 0.000 0.990 12 V HN 0.862 nan 8.190 nan 0.000 0.444 13 G N 6.815 115.752 108.800 0.229 0.000 2.712 13 G HA2 -0.071 3.891 3.960 0.003 0.000 0.686 13 G HA3 -0.071 3.891 3.960 0.003 0.000 0.686 13 G C -2.855 172.170 174.900 0.209 0.000 1.321 13 G CA -0.848 44.379 45.100 0.212 0.000 0.813 13 G HN 0.643 nan 8.290 nan 0.000 0.599 14 P HA 0.369 nan 4.420 nan 0.000 0.271 14 P C 0.316 177.714 177.300 0.163 0.000 1.216 14 P CA 0.112 63.304 63.100 0.155 0.000 0.776 14 P CB 1.396 33.167 31.700 0.118 0.000 0.881 15 S N 2.827 118.601 115.700 0.123 0.000 2.537 15 S HA 0.088 4.560 4.470 0.003 0.000 0.286 15 S C 0.922 175.581 174.600 0.099 0.000 1.299 15 S CA -0.213 58.054 58.200 0.111 0.000 1.067 15 S CB -1.007 62.241 63.200 0.080 0.000 0.864 15 S HN 0.433 nan 8.310 nan 0.000 0.494 16 L N 2.682 123.975 121.223 0.116 0.000 3.678 16 L HA -0.193 4.149 4.340 0.003 0.000 0.425 16 L C 0.961 177.884 176.870 0.088 0.000 1.240 16 L CA 0.307 55.209 54.840 0.103 0.000 0.876 16 L CB -2.154 39.940 42.059 0.058 0.000 1.766 16 L HN 0.759 nan 8.230 nan 0.000 0.917 17 G N -0.418 108.462 108.800 0.133 0.000 2.544 17 G HA2 0.457 4.419 3.960 0.003 0.000 0.242 17 G HA3 0.457 4.419 3.960 0.003 0.000 0.242 17 G C 0.049 174.861 174.900 -0.146 0.000 1.247 17 G CA 0.048 45.124 45.100 -0.040 0.000 0.840 17 G HN 0.167 nan 8.290 nan 0.000 0.578 18 S N -0.011 115.415 115.700 -0.456 0.000 2.482 18 S HA 0.635 5.107 4.470 0.003 0.000 0.303 18 S C -1.380 172.816 174.600 -0.672 0.000 1.091 18 S CA -0.263 57.740 58.200 -0.329 0.000 1.057 18 S CB 1.144 64.264 63.200 -0.133 0.000 1.031 18 S HN 0.491 nan 8.310 nan 0.000 0.485 19 Y N 0.317 120.651 120.300 0.057 0.000 2.442 19 Y HA 0.562 5.114 4.550 0.003 0.000 0.344 19 Y C 0.382 176.433 175.900 0.251 0.000 0.976 19 Y CA -0.764 57.396 58.100 0.099 0.000 1.040 19 Y CB 1.890 40.357 38.460 0.012 0.000 1.228 19 Y HN 0.502 nan 8.280 nan 0.000 0.451 20 S N 0.835 116.770 115.700 0.392 0.000 2.689 20 S HA 0.852 5.324 4.470 0.003 0.000 0.306 20 S C 0.420 175.150 174.600 0.216 0.000 1.104 20 S CA -0.793 57.602 58.200 0.327 0.000 0.973 20 S CB 1.199 64.487 63.200 0.147 0.000 1.121 20 S HN 0.838 nan 8.310 nan 0.000 0.523 30 F N 2.249 122.223 119.950 0.039 0.000 2.415 30 F HA 0.537 5.067 4.527 0.004 0.000 0.348 30 F C -0.586 175.282 175.800 0.114 0.000 1.119 30 F CA -0.454 57.579 58.000 0.056 0.000 1.069 30 F CB 1.323 40.356 39.000 0.057 0.000 1.124 30 F HN 0.092 nan 8.300 nan 0.000 0.472 31 V N 7.175 126.691 119.914 -0.665 0.000 2.370 31 V HA 0.192 4.314 4.120 0.003 0.000 0.283 31 V C -0.664 175.089 176.094 -0.568 0.000 1.023 31 V CA -0.808 61.268 62.300 -0.373 0.000 0.857 31 V CB 0.722 32.405 31.823 -0.233 0.000 0.985 31 V HN 0.550 nan 8.190 nan 0.000 0.443 32 Y N 1.238 121.366 120.300 -0.287 0.000 2.377 32 Y HA 0.307 4.859 4.550 0.003 0.000 0.330 32 Y C 1.174 176.981 175.900 -0.156 0.000 1.108 32 Y CA -0.121 57.899 58.100 -0.133 0.000 1.308 32 Y CB 0.503 38.945 38.460 -0.031 0.000 1.216 32 Y HN 0.824 nan 8.280 nan 0.000 0.518 33 D N 0.597 120.969 120.400 -0.047 0.000 2.558 33 D HA 0.235 4.877 4.640 0.003 0.000 0.221 33 D C 1.001 177.281 176.300 -0.034 0.000 1.143 33 D CA 0.137 54.099 54.000 -0.064 0.000 1.010 33 D CB -0.474 40.278 40.800 -0.081 0.000 1.068 33 D HN 0.692 nan 8.370 nan 0.000 0.511 34 T N -2.550 111.957 114.554 -0.079 0.000 3.086 34 T HA 0.134 4.486 4.350 0.003 0.000 0.250 34 T C 1.716 176.335 174.700 -0.134 0.000 1.074 34 T CA 0.004 62.037 62.100 -0.112 0.000 0.988 34 T CB 0.357 69.028 68.868 -0.328 0.000 0.988 34 T HN 0.498 nan 8.240 nan 0.000 0.530 35 R N 1.752 122.154 120.500 -0.163 0.000 3.869 35 R HA -0.197 4.145 4.340 0.003 0.000 0.424 35 R C 0.182 176.292 176.300 -0.316 0.000 0.241 35 R CA 1.733 57.703 56.100 -0.217 0.000 1.351 35 R CB -1.865 28.340 30.300 -0.158 0.000 0.979 35 R HN 0.436 nan 8.270 nan 0.000 0.572 36 N N 1.052 119.541 118.700 -0.352 0.000 2.203 36 N HA 0.040 4.782 4.740 0.003 0.000 0.207 36 N C 1.061 176.362 175.510 -0.349 0.000 1.130 36 N CA 0.244 52.939 53.050 -0.592 0.000 0.861 36 N CB 0.531 38.491 38.487 -0.878 0.000 1.005 36 N HN 0.233 nan 8.380 nan 0.000 0.507 37 K N 0.514 120.813 120.400 -0.169 0.000 2.057 37 K HA 0.118 4.440 4.320 0.003 0.000 0.207 37 K C 1.158 177.761 176.600 0.005 0.000 1.049 37 K CA 0.656 56.931 56.287 -0.019 0.000 0.931 37 K CB -0.248 32.328 32.500 0.126 0.000 0.714 37 K HN 0.306 nan 8.250 nan 0.000 0.440 38 I N 0.973 121.486 120.570 -0.095 0.000 2.234 38 I HA 0.330 4.502 4.170 0.003 0.000 0.287 38 I C 0.572 176.693 176.117 0.007 0.000 1.131 38 I CA -0.494 60.780 61.300 -0.043 0.000 1.335 38 I CB 0.441 38.329 38.000 -0.187 0.000 1.511 38 I HN 0.127 nan 8.210 nan 0.000 0.588 39 G N 2.831 111.672 108.800 0.069 0.000 2.680 39 G HA2 0.571 4.533 3.960 0.003 0.000 0.290 39 G HA3 0.571 4.533 3.960 0.003 0.000 0.290 39 G C -2.230 172.857 174.900 0.312 0.000 1.355 39 G CA -0.516 44.683 45.100 0.165 0.000 0.903 39 G HN 0.215 nan 8.290 nan 0.000 0.474 40 Y N -0.014 120.429 120.300 0.239 0.000 2.421 40 Y HA 0.704 5.256 4.550 0.003 0.000 0.339 40 Y C -0.573 175.408 175.900 0.136 0.000 0.996 40 Y CA -0.780 57.443 58.100 0.205 0.000 1.046 40 Y CB 2.285 40.886 38.460 0.235 0.000 1.226 40 Y HN 0.618 nan 8.280 nan 0.000 0.445 41 Q N 5.079 124.499 119.800 -0.633 0.000 2.315 41 Q HA 0.412 4.754 4.340 0.003 0.000 0.273 41 Q C -2.168 173.465 176.000 -0.611 0.000 1.053 41 Q CA -0.844 54.648 55.803 -0.519 0.000 0.817 41 Q CB 1.775 30.211 28.738 -0.503 0.000 1.326 41 Q HN 0.741 nan 8.270 nan 0.000 0.423 42 N N 1.982 120.507 118.700 -0.291 0.000 2.519 42 N HA 0.329 5.071 4.740 0.003 0.000 0.291 42 N C -0.611 174.867 175.510 -0.052 0.000 1.107 42 N CA 0.220 53.183 53.050 -0.146 0.000 0.904 42 N CB 1.904 40.412 38.487 0.035 0.000 1.500 42 N HN 0.674 nan 8.380 nan 0.000 0.510 43 A N 3.289 126.067 122.820 -0.070 0.000 2.121 43 A HA 0.019 4.341 4.320 0.003 0.000 0.218 43 A C 0.142 177.743 177.584 0.027 0.000 1.154 43 A CA 0.916 52.931 52.037 -0.037 0.000 0.679 43 A CB -0.335 18.632 19.000 -0.055 0.000 0.795 43 A HN 0.745 nan 8.150 nan 0.000 0.458 44 N N -0.966 117.745 118.700 0.018 0.000 2.844 44 N HA 0.388 5.131 4.740 0.003 0.000 0.268 44 N C 0.109 175.597 175.510 -0.037 0.000 1.574 44 N CA -0.261 52.807 53.050 0.030 0.000 0.838 44 N CB 1.835 40.327 38.487 0.008 0.000 1.177 44 N HN 0.001 nan 8.380 nan 0.000 0.495 45 V N -0.730 119.172 119.914 -0.020 0.000 2.672 45 V HA 0.239 4.361 4.120 0.003 0.000 0.242 45 V C 0.232 176.028 176.094 -0.498 0.000 1.059 45 V CA 0.616 62.729 62.300 -0.312 0.000 1.081 45 V CB 0.198 31.804 31.823 -0.362 0.000 0.752 45 V HN 0.598 nan 8.190 nan 0.000 0.472 46 W N -0.275 121.119 121.300 0.155 0.000 2.736 46 W HA 0.458 5.120 4.660 0.003 0.000 0.335 46 W C -0.493 176.089 176.519 0.105 0.000 1.059 46 W CA -0.662 56.767 57.345 0.140 0.000 1.226 46 W CB 0.830 30.376 29.460 0.144 0.000 1.416 46 W HN 0.135 nan 8.180 nan 0.000 0.505 47 H N 4.278 123.455 119.070 0.178 0.000 2.527 47 H HA 0.482 5.040 4.556 0.003 0.000 0.321 47 H C -0.679 174.661 175.328 0.020 0.000 1.087 47 H CA 0.147 56.249 56.048 0.091 0.000 1.337 47 H CB 1.292 31.072 29.762 0.030 0.000 1.440 47 H HN 0.498 nan 8.280 nan 0.000 0.490 48 I N 1.262 121.566 120.570 -0.444 0.000 2.828 48 I HA 0.611 4.783 4.170 0.003 0.000 0.302 48 I C -1.131 174.770 176.117 -0.360 0.000 1.101 48 I CA -0.715 60.364 61.300 -0.369 0.000 1.031 48 I CB 2.520 40.370 38.000 -0.251 0.000 1.231 48 I HN 0.352 nan 8.210 nan 0.000 0.427 49 S N 1.861 117.441 115.700 -0.200 0.000 2.596 49 S HA 0.467 4.939 4.470 0.003 0.000 0.270 49 S C -1.062 173.520 174.600 -0.030 0.000 1.155 49 S CA -0.989 57.150 58.200 -0.102 0.000 0.827 49 S CB 1.754 64.931 63.200 -0.038 0.000 1.130 49 S HN 0.743 nan 8.310 nan 0.000 0.467 50 K N 1.046 121.430 120.400 -0.026 0.000 3.419 50 K HA -0.201 4.121 4.320 0.003 0.000 0.272 50 K C 0.718 177.303 176.600 -0.025 0.000 0.973 50 K CA 0.651 56.931 56.287 -0.013 0.000 0.749 50 K CB -1.895 30.608 32.500 0.006 0.000 1.403 50 K HN 1.381 nan 8.250 nan 0.000 0.456 51 G N 0.111 108.870 108.800 -0.068 0.000 2.179 51 G HA2 -0.356 3.606 3.960 0.003 0.000 0.260 51 G HA3 -0.356 3.606 3.960 0.003 0.000 0.260 51 G C 0.085 174.877 174.900 -0.180 0.000 0.977 51 G CA 0.102 45.130 45.100 -0.120 0.000 0.641 51 G HN 0.455 nan 8.290 nan 0.000 0.533 52 F N 1.540 121.321 119.950 -0.282 0.000 2.578 52 F HA 0.433 4.962 4.527 0.003 0.000 0.376 52 F C 0.986 176.487 175.800 -0.498 0.000 1.085 52 F CA 0.246 58.048 58.000 -0.331 0.000 1.260 52 F CB 0.388 39.227 39.000 -0.268 0.000 1.095 52 F HN 0.200 nan 8.300 nan 0.000 0.573 53 c N 6.414 124.462 118.600 -0.920 0.000 2.351 53 c HA 0.773 5.345 4.570 0.003 0.000 0.326 53 c C -0.308 173.201 174.090 -0.969 0.000 1.272 53 c CA -1.042 54.647 56.329 -1.068 0.000 1.650 53 c CB 0.825 42.396 42.510 -1.565 0.000 2.257 53 c HN 0.693 nan 8.230 nan 0.000 0.505 54 V N 3.092 122.727 119.914 -0.465 0.000 2.891 54 V HA 0.886 5.008 4.120 0.003 0.000 0.304 54 V C -0.005 176.222 176.094 0.221 0.000 1.171 54 V CA 0.416 62.706 62.300 -0.018 0.000 0.943 54 V CB 2.097 33.998 31.823 0.129 0.000 1.037 54 V HN 1.080 nan 8.190 nan 0.000 0.427 55 G N 4.619 113.520 108.800 0.169 0.000 3.209 55 G HA2 0.813 4.776 3.960 0.003 0.000 0.236 55 G HA3 0.813 4.776 3.960 0.003 0.000 0.236 55 G C -1.572 173.420 174.900 0.153 0.000 1.329 55 G CA -0.844 44.274 45.100 0.030 0.000 1.015 55 G HN 0.791 nan 8.290 nan 0.000 0.571 56 L N 0.455 121.801 121.223 0.205 0.000 2.431 56 L HA 0.417 4.759 4.340 0.003 0.000 0.266 56 L C -1.423 175.561 176.870 0.190 0.000 0.978 56 L CA -1.001 53.978 54.840 0.232 0.000 0.822 56 L CB 2.554 44.844 42.059 0.385 0.000 1.310 56 L HN 0.355 nan 8.230 nan 0.000 0.409 57 D N 1.666 122.166 120.400 0.166 0.000 2.163 57 D HA 0.586 5.229 4.640 0.003 0.000 0.248 57 D C -0.082 176.508 176.300 0.482 0.000 1.035 57 D CA -0.137 54.025 54.000 0.270 0.000 0.872 57 D CB 2.629 43.534 40.800 0.176 0.000 1.183 57 D HN 0.646 nan 8.370 nan 0.000 0.445 58 G N 0.246 109.328 108.800 0.470 0.000 2.498 58 G HA2 0.592 4.555 3.960 0.003 0.000 0.312 58 G HA3 0.592 4.555 3.960 0.003 0.000 0.312 58 G C -0.987 174.019 174.900 0.177 0.000 1.230 58 G CA -0.650 44.680 45.100 0.383 0.000 0.968 58 G HN 0.314 nan 8.290 nan 0.000 0.481 59 K N 0.739 121.053 120.400 -0.142 0.000 2.553 59 K HA 0.525 4.847 4.320 0.003 0.000 0.250 59 K C -1.482 174.919 176.600 -0.332 0.000 0.953 59 K CA -0.565 55.438 56.287 -0.475 0.000 0.800 59 K CB 2.434 34.131 32.500 -1.338 0.000 1.243 59 K HN 0.319 nan 8.250 nan 0.000 0.435 60 V N 3.815 123.546 119.914 -0.306 0.000 2.435 60 V HA 0.204 4.326 4.120 0.003 0.000 0.290 60 V C -0.113 175.799 176.094 -0.303 0.000 1.030 60 V CA -0.472 61.594 62.300 -0.390 0.000 0.881 60 V CB 1.594 32.933 31.823 -0.807 0.000 0.983 60 V HN 0.857 nan 8.190 nan 0.000 0.445 61 D N 2.733 122.985 120.400 -0.247 0.000 2.367 61 D HA 0.196 4.838 4.640 0.003 0.000 0.207 61 D C 0.648 176.892 176.300 -0.094 0.000 1.034 61 D CA 0.303 54.211 54.000 -0.153 0.000 0.861 61 D CB 0.425 41.151 40.800 -0.124 0.000 0.943 61 D HN 0.371 nan 8.370 nan 0.000 0.515 62 L N 2.684 123.832 121.223 -0.125 0.000 2.452 62 L HA 0.182 4.524 4.340 0.003 0.000 0.267 62 L C -1.897 175.047 176.870 0.124 0.000 1.188 62 L CA -1.499 53.331 54.840 -0.016 0.000 0.821 62 L CB 0.040 42.077 42.059 -0.036 0.000 1.102 62 L HN -0.185 nan 8.230 nan 0.000 0.470 63 P HA 0.035 nan 4.420 nan 0.000 0.271 63 P C -0.669 176.706 177.300 0.125 0.000 1.216 63 P CA -0.205 62.951 63.100 0.093 0.000 0.776 63 P CB 0.885 32.609 31.700 0.041 0.000 0.881 64 V N 4.346 124.285 119.914 0.042 0.000 2.455 64 V HA 0.042 4.164 4.120 0.003 0.000 0.273 64 V C 1.574 177.613 176.094 -0.091 0.000 1.045 64 V CA 0.160 62.390 62.300 -0.117 0.000 0.976 64 V CB 1.020 32.738 31.823 -0.175 0.000 0.993 64 V HN 0.530 nan 8.190 nan 0.000 0.475 65 V N 1.853 121.701 119.914 -0.109 0.000 3.477 65 V HA 0.822 4.944 4.120 0.003 0.000 0.297 65 V C 0.573 176.618 176.094 -0.082 0.000 1.433 65 V CA 0.706 62.965 62.300 -0.069 0.000 1.052 65 V CB 0.040 31.841 31.823 -0.036 0.000 0.895 65 V HN 0.984 nan 8.190 nan 0.000 0.438 66 G N 0.182 108.907 108.800 -0.125 0.000 2.340 66 G HA2 0.575 4.537 3.960 0.003 0.000 0.299 66 G HA3 0.575 4.537 3.960 0.003 0.000 0.299 66 G C -1.156 173.652 174.900 -0.153 0.000 1.291 66 G CA 0.093 45.126 45.100 -0.111 0.000 0.841 66 G HN 1.195 nan 8.290 nan 0.000 0.500 67 S N -1.437 114.191 115.700 -0.120 0.000 2.533 67 S HA 0.761 5.233 4.470 0.003 0.000 0.271 67 S C -1.797 172.748 174.600 -0.092 0.000 1.143 67 S CA -0.716 57.406 58.200 -0.130 0.000 0.891 67 S CB 2.083 65.214 63.200 -0.114 0.000 1.105 67 S HN 1.695 nan 8.310 nan 0.000 0.468 68 L N 2.026 123.192 121.223 -0.095 0.000 2.439 68 L HA 0.575 4.917 4.340 0.003 0.000 0.270 68 L C -0.654 176.186 176.870 -0.050 0.000 0.972 68 L CA 0.327 55.130 54.840 -0.061 0.000 0.836 68 L CB 1.186 43.214 42.059 -0.053 0.000 1.255 68 L HN 0.919 nan 8.230 nan 0.000 0.404 69 D N 4.540 124.922 120.400 -0.030 0.000 2.737 69 D HA -0.219 4.423 4.640 0.003 0.000 0.233 69 D C 1.046 177.333 176.300 -0.022 0.000 1.155 69 D CA 1.569 55.560 54.000 -0.015 0.000 0.667 69 D CB -0.782 40.022 40.800 0.007 0.000 1.060 69 D HN 1.272 nan 8.370 nan 0.000 0.427 70 G N -0.137 108.638 108.800 -0.042 0.000 2.175 70 G HA2 -0.309 3.653 3.960 0.003 0.000 0.244 70 G HA3 -0.309 3.653 3.960 0.003 0.000 0.244 70 G C 0.134 174.991 174.900 -0.073 0.000 0.982 70 G CA 0.745 45.818 45.100 -0.046 0.000 0.641 70 G HN 0.726 nan 8.290 nan 0.000 0.527 71 Q N 0.152 119.887 119.800 -0.108 0.000 2.351 71 Q HA 0.778 5.120 4.340 0.003 0.000 0.273 71 Q C -0.281 175.579 176.000 -0.234 0.000 1.077 71 Q CA -0.529 55.171 55.803 -0.172 0.000 0.843 71 Q CB 1.716 30.314 28.738 -0.233 0.000 1.367 71 Q HN 0.121 nan 8.270 nan 0.000 0.449 72 S N 1.541 117.042 115.700 -0.332 0.000 2.564 72 S HA 0.278 4.750 4.470 0.003 0.000 0.278 72 S C 0.065 174.332 174.600 -0.554 0.000 1.333 72 S CA -0.404 57.469 58.200 -0.545 0.000 1.048 72 S CB 0.103 62.710 63.200 -0.988 0.000 0.900 72 S HN 0.443 nan 8.310 nan 0.000 0.505 73 I N 3.440 123.753 120.570 -0.429 0.000 2.315 73 I HA 0.262 4.434 4.170 0.003 0.000 0.291 73 I C -0.927 174.989 176.117 -0.335 0.000 1.006 73 I CA -0.423 60.709 61.300 -0.280 0.000 1.265 73 I CB 0.501 38.416 38.000 -0.142 0.000 1.387 73 I HN 0.544 nan 8.210 nan 0.000 0.475 74 Y N 3.921 124.184 120.300 -0.063 0.000 2.342 74 Y HA 0.548 5.100 4.550 0.003 0.000 0.334 74 Y C 0.880 176.761 175.900 -0.031 0.000 1.067 74 Y CA -0.626 57.444 58.100 -0.050 0.000 1.128 74 Y CB 1.770 40.197 38.460 -0.055 0.000 1.200 74 Y HN 0.551 nan 8.280 nan 0.000 0.464 75 G N 2.756 111.631 108.800 0.125 0.000 2.348 75 G HA2 0.469 4.431 3.960 0.003 0.000 0.312 75 G HA3 0.469 4.431 3.960 0.003 0.000 0.312 75 G C 0.065 174.995 174.900 0.049 0.000 1.126 75 G CA -0.472 44.663 45.100 0.060 0.000 0.865 75 G HN 0.790 nan 8.290 nan 0.000 0.474 76 L N 0.889 122.128 121.223 0.027 0.000 2.433 76 L HA 0.298 4.640 4.340 0.003 0.000 0.200 76 L C 1.621 178.483 176.870 -0.013 0.000 1.059 76 L CA 0.859 55.698 54.840 -0.003 0.000 0.835 76 L CB 0.268 42.311 42.059 -0.027 0.000 1.076 76 L HN 0.719 nan 8.230 nan 0.000 0.481 77 T N -5.298 109.252 114.554 -0.007 0.000 2.778 77 T HA 0.150 4.503 4.350 0.003 0.000 0.293 77 T C 0.479 175.179 174.700 -0.001 0.000 1.144 77 T CA -0.620 61.478 62.100 -0.004 0.000 1.010 77 T CB 1.963 70.832 68.868 0.001 0.000 1.325 77 T HN 0.060 nan 8.240 nan 0.000 0.515 78 E N 0.016 120.219 120.200 0.005 0.000 2.153 78 E HA -0.169 4.183 4.350 0.003 0.000 0.194 78 E C 1.342 177.933 176.600 -0.016 0.000 0.988 78 E CA 1.519 57.920 56.400 0.001 0.000 0.811 78 E CB 0.049 29.756 29.700 0.011 0.000 0.746 78 E HN 0.696 nan 8.360 nan 0.000 0.466 79 E N -0.777 119.406 120.200 -0.028 0.000 2.276 79 E HA 0.069 4.422 4.350 0.003 0.000 0.193 79 E C -0.349 176.170 176.600 -0.134 0.000 0.983 79 E CA 0.130 56.462 56.400 -0.115 0.000 0.861 79 E CB 1.099 30.686 29.700 -0.189 0.000 0.817 79 E HN -0.058 nan 8.360 nan 0.000 0.485 80 V N 0.599 120.480 119.914 -0.055 0.000 2.487 80 V HA 0.716 4.838 4.120 0.003 0.000 0.298 80 V C 0.338 176.447 176.094 0.024 0.000 1.028 80 V CA -0.631 61.662 62.300 -0.011 0.000 0.860 80 V CB 1.569 33.419 31.823 0.044 0.000 0.991 80 V HN 0.194 nan 8.190 nan 0.000 0.427 81 G N 3.516 112.342 108.800 0.044 0.000 3.108 81 G HA2 0.869 4.831 3.960 0.003 0.000 0.268 81 G HA3 0.869 4.831 3.960 0.003 0.000 0.268 81 G C -1.499 173.461 174.900 0.100 0.000 1.361 81 G CA -0.777 44.361 45.100 0.064 0.000 1.047 81 G HN 0.557 nan 8.290 nan 0.000 0.540 82 L N -0.294 120.996 121.223 0.112 0.000 2.445 82 L HA 0.471 4.813 4.340 0.003 0.000 0.262 82 L C -0.790 176.137 176.870 0.095 0.000 0.974 82 L CA -0.680 54.235 54.840 0.124 0.000 0.822 82 L CB 2.460 44.610 42.059 0.152 0.000 1.339 82 L HN 0.256 nan 8.230 nan 0.000 0.409 83 L N 3.810 125.058 121.223 0.042 0.000 2.307 83 L HA 0.595 4.937 4.340 0.003 0.000 0.282 83 L C -0.570 176.200 176.870 -0.167 0.000 1.051 83 L CA -0.399 54.359 54.840 -0.136 0.000 0.804 83 L CB 1.511 43.461 42.059 -0.182 0.000 1.197 83 L HN 0.416 nan 8.230 nan 0.000 0.431 84 I N 1.428 121.775 120.570 -0.373 0.000 2.582 84 I HA 0.402 4.574 4.170 0.003 0.000 0.292 84 I C -1.043 174.841 176.117 -0.388 0.000 1.066 84 I CA -0.525 60.672 61.300 -0.171 0.000 1.053 84 I CB 2.360 40.312 38.000 -0.080 0.000 1.241 84 I HN 0.482 nan 8.210 nan 0.000 0.421 85 W N 6.236 127.559 121.300 0.038 0.000 2.702 85 W HA 0.639 5.301 4.660 0.003 0.000 0.331 85 W C -0.738 175.797 176.519 0.026 0.000 1.049 85 W CA -0.665 56.707 57.345 0.045 0.000 1.230 85 W CB 2.194 31.686 29.460 0.053 0.000 1.408 85 W HN 0.204 nan 8.180 nan 0.000 0.492 86 M N 1.760 121.495 119.600 0.225 0.000 2.518 86 M HA 0.766 5.248 4.480 0.003 0.000 0.300 86 M C 0.225 176.631 176.300 0.177 0.000 1.175 86 M CA -0.263 55.122 55.300 0.142 0.000 0.890 86 M CB 2.891 35.546 32.600 0.092 0.000 1.710 86 M HN 0.563 nan 8.290 nan 0.000 0.453 87 G N 0.511 109.397 108.800 0.143 0.000 2.341 87 G HA2 0.240 4.203 3.960 0.003 0.000 0.299 87 G HA3 0.240 4.203 3.960 0.003 0.000 0.299 87 G C -2.020 172.908 174.900 0.047 0.000 1.274 87 G CA -0.729 44.452 45.100 0.136 0.000 0.853 87 G HN 0.570 nan 8.290 nan 0.000 0.493 88 D N -0.666 119.660 120.400 -0.123 0.000 2.335 88 D HA 0.305 4.947 4.640 0.003 0.000 0.236 88 D C 2.075 178.230 176.300 -0.242 0.000 1.297 88 D CA 0.853 54.628 54.000 -0.375 0.000 0.906 88 D CB 0.594 40.833 40.800 -0.935 0.000 1.164 88 D HN 0.296 nan 8.370 nan 0.000 0.469 89 T N 0.842 115.245 114.554 -0.252 0.000 2.592 89 T HA -0.176 4.176 4.350 0.003 0.000 0.267 89 T C 0.516 175.023 174.700 -0.322 0.000 1.060 89 T CA 1.210 63.167 62.100 -0.237 0.000 1.167 89 T CB -0.197 68.553 68.868 -0.198 0.000 0.863 89 T HN 0.309 nan 8.240 nan 0.000 0.431 90 K N 1.409 121.648 120.400 -0.267 0.000 2.412 90 K HA 0.088 4.410 4.320 0.003 0.000 0.281 90 K C 0.731 177.217 176.600 -0.190 0.000 1.027 90 K CA 0.133 56.285 56.287 -0.226 0.000 0.989 90 K CB 0.226 32.640 32.500 -0.144 0.000 0.935 90 K HN 0.450 nan 8.250 nan 0.000 0.475 91 Y N 0.907 121.152 120.300 -0.092 0.000 2.256 91 Y HA -0.286 4.266 4.550 0.004 0.000 0.288 91 Y C 2.554 178.382 175.900 -0.120 0.000 1.155 91 Y CA 1.717 59.755 58.100 -0.103 0.000 1.203 91 Y CB 0.023 38.412 38.460 -0.118 0.000 0.980 91 Y HN 0.677 nan 8.280 nan 0.000 0.530 92 S N -0.128 115.592 115.700 0.034 0.000 2.474 92 S HA -0.109 4.363 4.470 0.003 0.000 0.235 92 S C 1.639 176.232 174.600 -0.011 0.000 0.997 92 S CA 0.524 58.712 58.200 -0.020 0.000 0.949 92 S CB -0.133 63.051 63.200 -0.027 0.000 0.766 92 S HN 0.274 nan 8.310 nan 0.000 0.517 93 R N 1.717 122.209 120.500 -0.014 0.000 2.313 93 R HA 0.258 4.600 4.340 0.003 0.000 0.199 93 R C 1.187 177.525 176.300 0.065 0.000 0.958 93 R CA 0.343 56.444 56.100 0.001 0.000 1.047 93 R CB -1.185 29.067 30.300 -0.079 0.000 0.955 93 R HN 0.509 nan 8.270 nan 0.000 0.481 94 G N 0.732 109.585 108.800 0.088 0.000 2.432 94 G HA2 0.109 4.071 3.960 0.003 0.000 0.239 94 G HA3 0.109 4.071 3.960 0.003 0.000 0.239 94 G C -0.495 174.594 174.900 0.314 0.000 1.291 94 G CA 0.044 45.267 45.100 0.204 0.000 0.863 94 G HN -0.002 nan 8.290 nan 0.000 0.560 95 T N 1.185 115.935 114.554 0.326 0.000 2.771 95 T HA 0.552 4.905 4.350 0.003 0.000 0.281 95 T C 0.606 175.445 174.700 0.232 0.000 0.982 95 T CA -0.010 62.256 62.100 0.276 0.000 0.978 95 T CB 1.553 70.535 68.868 0.190 0.000 0.930 95 T HN 0.869 nan 8.240 nan 0.000 0.447 96 A N 5.278 128.173 122.820 0.125 0.000 2.520 96 A HA 0.448 4.770 4.320 0.003 0.000 0.245 96 A C 0.483 177.960 177.584 -0.178 0.000 1.072 96 A CA -0.260 51.582 52.037 -0.326 0.000 0.761 96 A CB -0.127 18.727 19.000 -0.244 0.000 1.004 96 A HN 0.684 nan 8.150 nan 0.000 0.499 97 M N 2.114 121.584 119.600 -0.216 0.000 2.233 97 M HA 0.389 4.871 4.480 0.003 0.000 0.355 97 M C 0.008 176.325 176.300 0.028 0.000 1.191 97 M CA 0.284 55.573 55.300 -0.018 0.000 1.101 97 M CB 0.819 33.439 32.600 0.033 0.000 1.592 97 M HN 0.602 nan 8.290 nan 0.000 0.461 98 S N 0.772 116.501 115.700 0.048 0.000 2.536 98 S HA 0.861 5.333 4.470 0.003 0.000 0.287 98 S C 0.145 174.783 174.600 0.063 0.000 1.101 98 S CA -0.057 58.138 58.200 -0.008 0.000 0.950 98 S CB 2.088 65.252 63.200 -0.059 0.000 1.056 98 S HN 1.141 nan 8.310 nan 0.000 0.481 99 G N 2.726 111.542 108.800 0.027 0.000 2.698 99 G HA2 -0.231 3.731 3.960 0.003 0.000 0.233 99 G HA3 -0.231 3.731 3.960 0.003 0.000 0.233 99 G C -0.285 174.698 174.900 0.137 0.000 1.352 99 G CA 0.100 45.233 45.100 0.056 0.000 0.879 99 G HN 0.758 nan 8.290 nan 0.000 0.567 100 N N -0.294 118.435 118.700 0.047 0.000 2.197 100 N HA 0.388 5.130 4.740 0.003 0.000 0.228 100 N C 0.128 175.575 175.510 -0.105 0.000 1.212 100 N CA 0.267 53.307 53.050 -0.016 0.000 0.883 100 N CB 0.890 39.370 38.487 -0.011 0.000 1.107 100 N HN 0.477 nan 8.380 nan 0.000 0.519 101 S N -0.196 115.465 115.700 -0.065 0.000 2.687 101 S HA 0.310 4.782 4.470 0.003 0.000 0.283 101 S C -0.423 174.133 174.600 -0.074 0.000 1.170 101 S CA -0.731 57.431 58.200 -0.063 0.000 1.008 101 S CB 0.844 64.065 63.200 0.034 0.000 1.026 101 S HN 0.189 nan 8.310 nan 0.000 0.541 102 W N 1.924 123.244 121.300 0.034 0.000 2.264 102 W HA 0.235 4.897 4.660 0.004 0.000 0.331 102 W C 0.876 177.417 176.519 0.036 0.000 1.364 102 W CA 0.327 57.695 57.345 0.039 0.000 1.253 102 W CB 0.190 29.671 29.460 0.034 0.000 1.215 102 W HN 0.586 nan 8.180 nan 0.000 0.561 103 E N 3.192 123.576 120.200 0.306 0.000 2.272 103 E HA 0.106 4.458 4.350 0.003 0.000 0.269 103 E C -0.625 176.091 176.600 0.193 0.000 0.877 103 E CA -1.016 55.496 56.400 0.188 0.000 0.755 103 E CB 0.972 30.748 29.700 0.126 0.000 1.192 103 E HN 0.292 nan 8.360 nan 0.000 0.422 104 N N 3.644 122.423 118.700 0.132 0.000 2.438 104 N HA -0.017 4.725 4.740 0.003 0.000 0.267 104 N C 0.433 176.024 175.510 0.135 0.000 1.222 104 N CA 0.268 53.383 53.050 0.108 0.000 0.930 104 N CB 1.246 39.760 38.487 0.045 0.000 1.083 104 N HN 0.454 nan 8.380 nan 0.000 0.476 105 V N 1.793 121.818 119.914 0.184 0.000 3.605 105 V HA 0.470 4.592 4.120 0.003 0.000 0.284 105 V C -0.212 176.067 176.094 0.309 0.000 1.386 105 V CA -0.120 62.311 62.300 0.219 0.000 1.053 105 V CB -0.518 31.438 31.823 0.221 0.000 0.857 105 V HN 0.380 nan 8.190 nan 0.000 0.436 106 F N 1.499 121.511 119.950 0.104 0.000 2.787 106 F HA 0.585 5.114 4.527 0.003 0.000 0.340 106 F C 0.982 176.829 175.800 0.078 0.000 1.232 106 F CA -0.680 57.381 58.000 0.102 0.000 1.051 106 F CB 1.579 40.661 39.000 0.137 0.000 1.330 106 F HN 0.049 nan 8.300 nan 0.000 0.522 107 S N 3.238 118.782 115.700 -0.260 0.000 2.419 107 S HA 0.396 4.868 4.470 0.003 0.000 0.235 107 S C 1.028 175.229 174.600 -0.665 0.000 1.019 107 S CA 0.750 58.722 58.200 -0.380 0.000 0.982 107 S CB -0.860 62.212 63.200 -0.214 0.000 0.789 107 S HN 2.108 nan 8.310 nan 0.000 0.490 108 G N 0.105 108.144 108.800 -1.268 0.000 2.440 108 G HA2 0.250 4.212 3.960 0.003 0.000 0.684 108 G HA3 0.250 4.212 3.960 0.003 0.000 0.684 108 G C -0.942 173.923 174.900 -0.059 0.000 1.309 108 G CA -0.523 44.111 45.100 -0.777 0.000 0.931 108 G HN 1.095 nan 8.290 nan 0.000 0.612 109 W N -1.483 119.862 121.300 0.076 0.000 2.988 109 W HA 0.687 5.349 4.660 0.003 0.000 0.355 109 W C -1.084 175.492 176.519 0.095 0.000 1.233 109 W CA -1.427 56.023 57.345 0.175 0.000 1.176 109 W CB 0.720 30.327 29.460 0.245 0.000 1.477 109 W HN 1.129 nan 8.180 nan 0.000 0.582 110 c N 2.419 120.902 118.600 -0.195 0.000 2.340 110 c HA 0.498 5.071 4.570 0.003 0.000 0.323 110 c C 0.737 174.453 174.090 -0.624 0.000 1.260 110 c CA -0.580 55.432 56.329 -0.528 0.000 1.464 110 c CB 0.665 43.001 42.510 -0.289 0.000 2.156 110 c HN 0.503 nan 8.230 nan 0.000 0.476 111 V N 3.862 123.212 119.914 -0.940 0.000 2.963 111 V HA 0.496 4.618 4.120 0.003 0.000 0.306 111 V C 1.135 177.118 176.094 -0.185 0.000 1.077 111 V CA 0.773 62.715 62.300 -0.597 0.000 1.124 111 V CB 1.050 32.584 31.823 -0.481 0.000 0.987 111 V HN 1.117 nan 8.190 nan 0.000 0.487 112 G N 3.910 112.698 108.800 -0.020 0.000 2.368 112 G HA2 0.265 4.227 3.960 0.003 0.000 0.233 112 G HA3 0.265 4.227 3.960 0.003 0.000 0.233 112 G C 1.063 175.948 174.900 -0.026 0.000 1.267 112 G CA 0.181 45.284 45.100 0.005 0.000 0.873 112 G HN 1.567 nan 8.290 nan 0.000 0.539 113 A N 2.142 124.949 122.820 -0.022 0.000 2.024 113 A HA -0.111 4.211 4.320 0.003 0.000 0.220 113 A C 1.927 179.505 177.584 -0.010 0.000 1.164 113 A CA 1.610 53.632 52.037 -0.025 0.000 0.643 113 A CB -0.079 18.909 19.000 -0.019 0.000 0.806 113 A HN 0.618 nan 8.150 nan 0.000 0.451 114 N N -0.914 117.788 118.700 0.002 0.000 2.177 114 N HA 0.067 4.809 4.740 0.003 0.000 0.218 114 N C 0.207 175.728 175.510 0.019 0.000 1.182 114 N CA 0.917 53.973 53.050 0.011 0.000 0.882 114 N CB 0.762 39.257 38.487 0.014 0.000 1.052 114 N HN 0.658 nan 8.380 nan 0.000 0.519 115 T N -2.441 112.124 114.554 0.018 0.000 2.742 115 T HA 0.869 5.221 4.350 0.003 0.000 0.282 115 T C -0.781 173.930 174.700 0.019 0.000 1.025 115 T CA -0.858 61.262 62.100 0.032 0.000 1.020 115 T CB 2.459 71.357 68.868 0.051 0.000 1.317 115 T HN -0.010 nan 8.240 nan 0.000 0.538 116 A N -0.198 122.642 122.820 0.034 0.000 2.469 116 A HA 0.945 5.267 4.320 0.003 0.000 0.299 116 A C -0.102 177.492 177.584 0.017 0.000 1.098 116 A CA -0.546 51.478 52.037 -0.020 0.000 0.737 116 A CB 1.685 20.703 19.000 0.031 0.000 1.312 116 A HN 1.212 nan 8.150 nan 0.000 0.414 117 S N -1.316 114.346 115.700 -0.064 0.000 2.930 117 S HA 0.839 5.311 4.470 0.003 0.000 0.306 117 S C -0.704 173.908 174.600 0.020 0.000 1.238 117 S CA 0.375 58.631 58.200 0.094 0.000 1.000 117 S CB 0.991 64.415 63.200 0.373 0.000 1.342 117 S HN 1.961 nan 8.310 nan 0.000 0.575 118 T N 0.307 114.989 114.554 0.213 0.000 2.883 118 T HA 0.729 5.082 4.350 0.003 0.000 0.296 118 T C -1.414 173.527 174.700 0.403 0.000 1.117 118 T CA -0.628 61.610 62.100 0.231 0.000 1.006 118 T CB 1.682 70.663 68.868 0.189 0.000 1.191 118 T HN 0.522 nan 8.240 nan 0.000 0.508 119 Q N 0.188 120.253 119.800 0.442 0.000 2.331 119 Q HA 0.695 5.037 4.340 0.003 0.000 0.267 119 Q C -0.163 176.124 176.000 0.478 0.000 1.006 119 Q CA -0.275 55.856 55.803 0.548 0.000 0.818 119 Q CB 1.323 30.438 28.738 0.628 0.000 1.276 119 Q HN 1.135 nan 8.270 nan 0.000 0.450 120 G N 2.122 111.106 108.800 0.308 0.000 2.887 120 G HA2 0.783 4.745 3.960 0.003 0.000 0.277 120 G HA3 0.783 4.745 3.960 0.003 0.000 0.277 120 G C -1.370 173.672 174.900 0.237 0.000 1.346 120 G CA -0.425 44.803 45.100 0.214 0.000 1.058 120 G HN 0.774 nan 8.290 nan 0.000 0.535 121 L N -2.681 118.643 121.223 0.168 0.000 2.720 121 L HA 0.889 5.231 4.340 0.003 0.000 0.261 121 L C -0.398 176.500 176.870 0.047 0.000 1.046 121 L CA -1.119 53.822 54.840 0.168 0.000 0.886 121 L CB 1.539 43.819 42.059 0.367 0.000 1.493 121 L HN 0.897 nan 8.230 nan 0.000 0.407 122 S N -0.602 115.100 115.700 0.003 0.000 2.536 122 S HA 0.950 5.422 4.470 0.003 0.000 0.271 122 S C -1.258 173.342 174.600 0.000 0.000 1.134 122 S CA -0.624 57.524 58.200 -0.087 0.000 0.897 122 S CB 1.832 64.804 63.200 -0.380 0.000 1.094 122 S HN 0.869 nan 8.310 nan 0.000 0.473 123 V N 2.400 122.341 119.914 0.046 0.000 2.588 123 V HA 0.743 4.865 4.120 0.003 0.000 0.304 123 V C -0.224 176.001 176.094 0.218 0.000 1.042 123 V CA -0.620 61.670 62.300 -0.016 0.000 0.877 123 V CB 1.858 33.412 31.823 -0.448 0.000 0.996 123 V HN 1.018 nan 8.190 nan 0.000 0.425 124 R N 2.914 123.554 120.500 0.235 0.000 2.604 124 R HA 0.834 5.176 4.340 0.003 0.000 0.281 124 R C -1.623 174.850 176.300 0.288 0.000 1.020 124 R CA -0.430 55.794 56.100 0.206 0.000 0.899 124 R CB 2.315 32.684 30.300 0.115 0.000 1.205 124 R HN 0.706 nan 8.270 nan 0.000 0.450 125 V N -0.201 119.821 119.914 0.181 0.000 3.040 125 V HA 0.807 4.929 4.120 0.003 0.000 0.312 125 V C -0.800 175.374 176.094 0.132 0.000 1.115 125 V CA -0.550 61.884 62.300 0.222 0.000 0.998 125 V CB 2.060 33.966 31.823 0.138 0.000 1.042 125 V HN 0.900 nan 8.190 nan 0.000 0.433 126 T N 0.731 115.400 114.554 0.192 0.000 2.879 126 T HA 0.727 5.079 4.350 0.003 0.000 0.290 126 T C -3.092 171.618 174.700 0.017 0.000 0.993 126 T CA -2.050 60.080 62.100 0.050 0.000 0.975 126 T CB 1.630 70.571 68.868 0.122 0.000 0.981 126 T HN 0.689 nan 8.240 nan 0.000 0.439 127 P HA 0.427 nan 4.420 nan 0.000 0.271 127 P C -0.893 176.426 177.300 0.031 0.000 1.218 127 P CA -0.543 62.514 63.100 -0.073 0.000 0.780 127 P CB 0.701 32.172 31.700 -0.382 0.000 0.901 128 V N 4.099 124.053 119.914 0.066 0.000 2.577 128 V HA 0.268 4.390 4.120 0.003 0.000 0.303 128 V C 0.035 176.182 176.094 0.088 0.000 1.042 128 V CA -0.743 61.614 62.300 0.096 0.000 0.872 128 V CB 1.822 33.675 31.823 0.050 0.000 0.998 128 V HN 0.375 nan 8.190 nan 0.000 0.423 129 I N 5.651 126.321 120.570 0.166 0.000 2.452 129 I HA 0.201 4.374 4.170 0.003 0.000 0.287 129 I C 0.989 177.123 176.117 0.029 0.000 1.079 129 I CA 0.406 61.734 61.300 0.047 0.000 1.387 129 I CB 0.971 39.031 38.000 0.100 0.000 1.404 129 I HN 0.609 nan 8.210 nan 0.000 0.522 130 L N 5.465 126.665 121.223 -0.038 0.000 2.253 130 L HA 0.116 4.458 4.340 0.003 0.000 0.205 130 L C 1.054 177.905 176.870 -0.031 0.000 1.078 130 L CA 0.507 55.334 54.840 -0.021 0.000 0.805 130 L CB -0.326 41.717 42.059 -0.027 0.000 0.963 130 L HN 0.692 nan 8.230 nan 0.000 0.459 131 K N 0.797 121.151 120.400 -0.077 0.000 2.557 131 K HA 0.630 4.952 4.320 0.003 0.000 0.257 131 K C -0.923 175.615 176.600 -0.103 0.000 0.933 131 K CA -0.690 55.564 56.287 -0.056 0.000 0.820 131 K CB 1.323 33.807 32.500 -0.026 0.000 1.330 131 K HN -0.062 nan 8.250 nan 0.000 0.432 132 R N 0.597 121.086 120.500 -0.019 0.000 2.428 132 R HA 0.626 4.968 4.340 0.003 0.000 0.294 132 R C 0.715 177.115 176.300 0.167 0.000 1.000 132 R CA 0.171 56.317 56.100 0.077 0.000 0.960 132 R CB 1.358 31.724 30.300 0.109 0.000 1.076 132 R HN 0.947 nan 8.270 nan 0.000 0.475 137 R N 0.233 120.225 120.500 -0.848 0.000 2.510 137 R HA 0.643 4.986 4.340 0.003 0.000 0.287 137 R C -2.146 173.715 176.300 -0.731 0.000 1.084 137 R CA -0.319 55.467 56.100 -0.523 0.000 0.934 137 R CB 0.976 31.130 30.300 -0.242 0.000 1.201 137 R HN 0.344 nan 8.270 nan 0.000 0.431 138 Y N 1.406 121.750 120.300 0.073 0.000 2.338 138 Y HA 0.475 5.026 4.550 0.002 0.000 0.333 138 Y C -0.201 175.742 175.900 0.072 0.000 0.968 138 Y CA -0.772 57.366 58.100 0.063 0.000 1.123 138 Y CB 2.619 41.120 38.460 0.068 0.000 1.165 138 Y HN 0.392 nan 8.280 nan 0.000 0.452 139 S N 2.687 118.468 115.700 0.136 0.000 2.501 139 S HA 0.767 5.239 4.470 0.003 0.000 0.301 139 S C -0.616 173.962 174.600 -0.037 0.000 1.096 139 S CA -0.836 57.398 58.200 0.057 0.000 1.063 139 S CB 1.509 64.725 63.200 0.026 0.000 1.042 139 S HN 0.538 nan 8.310 nan 0.000 0.494 140 V N 0.996 120.790 119.914 -0.199 0.000 2.735 140 V HA 0.670 4.792 4.120 0.003 0.000 0.310 140 V C -0.858 175.079 176.094 -0.261 0.000 1.061 140 V CA -0.939 61.178 62.300 -0.304 0.000 0.913 140 V CB 1.763 33.240 31.823 -0.577 0.000 1.005 140 V HN 0.674 nan 8.190 nan 0.000 0.428 141 Q N 1.723 121.425 119.800 -0.163 0.000 2.185 141 Q HA 0.415 4.757 4.340 0.003 0.000 0.225 141 Q C -0.276 175.662 176.000 -0.103 0.000 0.983 141 Q CA -0.722 55.018 55.803 -0.105 0.000 0.950 141 Q CB 1.001 29.703 28.738 -0.059 0.000 1.176 141 Q HN 0.906 nan 8.270 nan 0.000 0.510 142 K N 0.438 120.806 120.400 -0.054 0.000 2.484 142 K HA 0.105 4.427 4.320 0.003 0.000 0.280 142 K C -0.962 175.620 176.600 -0.031 0.000 1.013 142 K CA 0.654 56.924 56.287 -0.028 0.000 1.029 142 K CB 0.220 32.717 32.500 -0.005 0.000 0.902 142 K HN 0.422 nan 8.250 nan 0.000 0.481 143 T N 2.527 117.067 114.554 -0.023 0.000 3.071 143 T HA 0.069 4.421 4.350 0.003 0.000 0.311 143 T C -1.110 173.585 174.700 -0.007 0.000 1.042 143 T CA -0.718 61.367 62.100 -0.025 0.000 1.028 143 T CB 1.540 70.382 68.868 -0.044 0.000 1.068 143 T HN 0.584 nan 8.240 nan 0.000 0.451 144 S N 2.256 117.950 115.700 -0.011 0.000 2.546 144 S HA 0.200 4.672 4.470 0.003 0.000 0.290 144 S C 1.160 175.751 174.600 -0.014 0.000 1.290 144 S CA -0.294 57.901 58.200 -0.007 0.000 1.069 144 S CB -0.136 63.053 63.200 -0.019 0.000 0.846 144 S HN 0.564 nan 8.310 nan 0.000 0.495 145 I N 4.069 124.644 120.570 0.008 0.000 2.685 145 I HA 0.370 4.542 4.170 0.003 0.000 0.251 145 I C 1.463 177.538 176.117 -0.070 0.000 1.102 145 I CA 0.653 61.934 61.300 -0.031 0.000 1.442 145 I CB -0.158 37.850 38.000 0.014 0.000 1.194 145 I HN 0.830 nan 8.210 nan 0.000 0.448 146 G N -0.052 108.756 108.800 0.013 0.000 2.404 146 G HA2 0.335 4.297 3.960 0.003 0.000 0.253 146 G HA3 0.335 4.297 3.960 0.003 0.000 0.253 146 G C -1.395 173.586 174.900 0.135 0.000 1.253 146 G CA 0.126 45.215 45.100 -0.018 0.000 0.917 146 G HN 0.307 nan 8.290 nan 0.000 0.480 147 S N -1.423 114.367 115.700 0.151 0.000 2.625 147 S HA 0.826 5.298 4.470 0.003 0.000 0.271 147 S C -1.266 173.635 174.600 0.503 0.000 1.161 147 S CA -0.803 57.593 58.200 0.327 0.000 0.820 147 S CB 1.960 65.302 63.200 0.237 0.000 1.137 147 S HN 1.000 nan 8.310 nan 0.000 0.470 148 I N 1.355 122.319 120.570 0.657 0.000 2.647 148 I HA 0.589 4.761 4.170 0.003 0.000 0.295 148 I C -0.448 176.015 176.117 0.577 0.000 1.078 148 I CA -0.753 60.952 61.300 0.674 0.000 1.048 148 I CB 2.208 40.610 38.000 0.670 0.000 1.239 148 I HN 0.814 nan 8.210 nan 0.000 0.421 149 R N 6.724 127.455 120.500 0.385 0.000 2.686 149 R HA 0.637 4.979 4.340 0.003 0.000 0.286 149 R C -1.077 175.205 176.300 -0.031 0.000 0.969 149 R CA -0.865 55.301 56.100 0.109 0.000 0.898 149 R CB 2.017 32.134 30.300 -0.305 0.000 1.183 149 R HN 0.695 nan 8.270 nan 0.000 0.456 150 M N 1.694 121.117 119.600 -0.295 0.000 2.248 150 M HA 0.320 4.802 4.480 0.003 0.000 0.337 150 M C -0.172 175.961 176.300 -0.278 0.000 1.121 150 M CA 0.230 55.211 55.300 -0.532 0.000 1.155 150 M CB 0.771 32.626 32.600 -1.243 0.000 1.514 150 M HN 0.658 nan 8.290 nan 0.000 0.452 151 R N 3.409 123.811 120.500 -0.163 0.000 2.407 151 R HA 0.522 4.864 4.340 0.003 0.000 0.298 151 R C -2.919 173.353 176.300 -0.045 0.000 1.166 151 R CA -1.692 54.343 56.100 -0.107 0.000 1.006 151 R CB 1.059 31.312 30.300 -0.079 0.000 1.145 151 R HN 0.462 nan 8.270 nan 0.000 0.538 152 P HA 0.067 nan 4.420 nan 0.000 0.270 152 P C -1.389 175.848 177.300 -0.104 0.000 1.223 152 P CA 0.186 63.170 63.100 -0.193 0.000 0.785 152 P CB 0.328 31.878 31.700 -0.249 0.000 0.923 153 Y N -1.375 118.719 120.300 -0.343 0.000 2.896 153 Y HA 0.500 5.052 4.550 0.004 0.000 0.317 153 Y C 0.353 176.084 175.900 -0.283 0.000 1.444 153 Y CA -1.379 56.564 58.100 -0.261 0.000 1.084 153 Y CB 0.093 38.431 38.460 -0.203 0.000 1.382 153 Y HN 0.315 nan 8.280 nan 0.000 0.471 154 N N -0.162 118.522 118.700 -0.027 0.000 2.714 154 N HA -0.145 4.597 4.740 0.003 0.000 0.250 154 N C 0.777 176.172 175.510 -0.191 0.000 1.117 154 N CA 2.312 55.286 53.050 -0.128 0.000 0.719 154 N CB -1.276 37.048 38.487 -0.271 0.000 1.081 154 N HN 1.914 nan 8.380 nan 0.000 0.557 155 G N -2.998 105.700 108.800 -0.170 0.000 2.176 155 G HA2 -0.305 3.657 3.960 0.003 0.000 0.253 155 G HA3 -0.305 3.657 3.960 0.003 0.000 0.253 155 G C 0.249 175.013 174.900 -0.228 0.000 0.979 155 G CA 0.422 45.424 45.100 -0.163 0.000 0.641 155 G HN 0.729 nan 8.290 nan 0.000 0.530 156 S N -0.069 115.394 115.700 -0.393 0.000 2.563 156 S HA 0.471 4.943 4.470 0.003 0.000 0.284 156 S C 0.490 174.883 174.600 -0.345 0.000 1.331 156 S CA 0.882 58.737 58.200 -0.575 0.000 1.047 156 S CB 1.523 63.911 63.200 -1.353 0.000 0.859 156 S HN 1.002 nan 8.310 nan 0.000 0.514 157 S N 0.778 116.401 115.700 -0.128 0.000 2.500 157 S HA 0.581 5.053 4.470 0.003 0.000 0.301 157 S C 0.721 175.439 174.600 0.197 0.000 1.092 157 S CA -0.417 57.794 58.200 0.018 0.000 1.030 157 S CB 1.272 64.483 63.200 0.018 0.000 1.031 157 S HN 0.778 nan 8.310 nan 0.000 0.483 158 A N 3.821 126.716 122.820 0.125 0.000 2.121 158 A HA 0.405 4.727 4.320 0.003 0.000 0.218 158 A C 1.679 179.307 177.584 0.073 0.000 1.154 158 A CA 1.333 53.437 52.037 0.112 0.000 0.679 158 A CB -1.640 17.381 19.000 0.034 0.000 0.795 158 A HN 1.968 nan 8.150 nan 0.000 0.458 159 G N -0.298 108.537 108.800 0.059 0.000 2.622 159 G HA2 -0.370 3.592 3.960 0.003 0.000 0.307 159 G HA3 -0.370 3.592 3.960 0.003 0.000 0.307 159 G C 0.975 175.892 174.900 0.028 0.000 1.226 159 G CA 1.708 46.831 45.100 0.039 0.000 0.997 159 G HN 1.687 nan 8.290 nan 0.000 0.551 160 S N -0.594 115.124 115.700 0.030 0.000 2.602 160 S HA 0.569 5.041 4.470 0.003 0.000 0.240 160 S C 0.546 175.167 174.600 0.035 0.000 0.992 160 S CA 0.575 58.789 58.200 0.024 0.000 0.971 160 S CB 0.580 63.791 63.200 0.019 0.000 0.855 160 S HN 1.100 nan 8.310 nan 0.000 0.481 161 V N 2.726 122.673 119.914 0.054 0.000 2.763 161 V HA 0.066 4.188 4.120 0.003 0.000 0.306 161 V C 0.804 176.940 176.094 0.070 0.000 1.059 161 V CA -0.046 62.310 62.300 0.093 0.000 1.138 161 V CB 0.768 32.667 31.823 0.127 0.000 0.940 161 V HN 0.672 nan 8.190 nan 0.000 0.489 162 Q N 2.534 122.356 119.800 0.038 0.000 2.255 162 Q HA 0.018 4.360 4.340 0.003 0.000 0.280 162 Q C 1.109 177.117 176.000 0.013 0.000 1.068 162 Q CA 0.514 56.247 55.803 -0.116 0.000 0.911 162 Q CB 0.910 29.375 28.738 -0.455 0.000 1.157 162 Q HN 1.013 nan 8.270 nan 0.000 0.380 163 T N -0.389 114.179 114.554 0.022 0.000 3.037 163 T HA 0.128 4.480 4.350 0.003 0.000 0.252 163 T C 0.367 175.198 174.700 0.219 0.000 1.073 163 T CA 0.237 62.393 62.100 0.093 0.000 1.091 163 T CB 0.415 69.256 68.868 -0.044 0.000 0.935 163 T HN 0.453 nan 8.240 nan 0.000 0.488 164 T N 2.555 117.167 114.554 0.097 0.000 2.861 164 T HA 0.677 5.029 4.350 0.003 0.000 0.287 164 T C -0.668 174.051 174.700 0.031 0.000 1.003 164 T CA -0.648 61.537 62.100 0.142 0.000 0.977 164 T CB 2.023 70.965 68.868 0.122 0.000 0.996 164 T HN 0.423 nan 8.240 nan 0.000 0.448 165 V N 0.919 120.888 119.914 0.091 0.000 2.914 165 V HA 0.791 4.913 4.120 0.003 0.000 0.314 165 V C -0.987 174.932 176.094 -0.291 0.000 1.084 165 V CA -1.052 61.168 62.300 -0.133 0.000 0.963 165 V CB 2.275 33.998 31.823 -0.167 0.000 1.025 165 V HN 0.749 nan 8.190 nan 0.000 0.432 166 N N 1.427 119.818 118.700 -0.514 0.000 2.404 166 N HA 0.739 5.481 4.740 0.003 0.000 0.297 166 N C -1.500 173.466 175.510 -0.907 0.000 1.163 166 N CA -0.186 52.577 53.050 -0.478 0.000 0.864 166 N CB 2.000 40.360 38.487 -0.212 0.000 1.247 166 N HN 0.711 nan 8.380 nan 0.000 0.510 167 F N -0.393 119.528 119.950 -0.049 0.000 2.556 167 F HA 0.416 4.945 4.527 0.003 0.000 0.314 167 F C 0.460 176.234 175.800 -0.044 0.000 1.106 167 F CA -0.778 57.181 58.000 -0.068 0.000 0.911 167 F CB 2.027 41.003 39.000 -0.039 0.000 1.190 167 F HN 0.190 nan 8.300 nan 0.000 0.448 168 S N 2.876 118.652 115.700 0.127 0.000 2.502 168 S HA 0.601 5.073 4.470 0.003 0.000 0.304 168 S C -1.287 173.380 174.600 0.111 0.000 1.097 168 S CA -0.583 57.665 58.200 0.080 0.000 1.045 168 S CB 0.952 64.170 63.200 0.030 0.000 1.019 168 S HN 0.609 nan 8.310 nan 0.000 0.481 169 L N 5.551 126.827 121.223 0.089 0.000 2.418 169 L HA 0.403 4.745 4.340 0.003 0.000 0.274 169 L C 0.168 177.093 176.870 0.091 0.000 1.135 169 L CA 0.245 55.149 54.840 0.108 0.000 0.870 169 L CB -0.036 42.065 42.059 0.070 0.000 1.154 169 L HN 0.638 nan 8.230 nan 0.000 0.462 170 N N 6.505 125.290 118.700 0.142 0.000 2.453 170 N HA 0.208 4.950 4.740 0.003 0.000 0.253 170 N C -2.443 173.132 175.510 0.109 0.000 1.252 170 N CA -1.317 51.809 53.050 0.127 0.000 0.917 170 N CB 0.312 38.897 38.487 0.162 0.000 1.117 170 N HN 0.437 nan 8.380 nan 0.000 0.442 171 P HA 0.141 nan 4.420 nan 0.000 0.271 171 P C -0.889 176.490 177.300 0.132 0.000 1.216 171 P CA 0.124 63.218 63.100 -0.011 0.000 0.776 171 P CB 0.224 31.923 31.700 -0.002 0.000 0.881 172 F N -1.329 118.684 119.950 0.106 0.000 2.664 172 F HA 0.775 5.303 4.527 0.003 0.000 0.317 172 F C -1.206 174.669 175.800 0.126 0.000 1.108 172 F CA -1.162 56.934 58.000 0.159 0.000 0.957 172 F CB 0.777 39.955 39.000 0.296 0.000 1.365 172 F HN 0.076 nan 8.300 nan 0.000 0.475 173 T N 2.784 117.665 114.554 0.546 0.000 2.848 173 T HA 0.646 4.998 4.350 0.003 0.000 0.285 173 T C -0.868 174.061 174.700 0.382 0.000 0.995 173 T CA -0.516 61.802 62.100 0.364 0.000 0.970 173 T CB 1.473 70.443 68.868 0.169 0.000 0.976 173 T HN 0.633 nan 8.240 nan 0.000 0.441 174 L N 3.525 124.945 121.223 0.327 0.000 2.296 174 L HA 0.520 4.862 4.340 0.003 0.000 0.286 174 L C -0.057 176.957 176.870 0.239 0.000 1.023 174 L CA -0.871 54.091 54.840 0.203 0.000 0.812 174 L CB 1.048 43.114 42.059 0.012 0.000 1.223 174 L HN 0.582 nan 8.230 nan 0.000 0.421 175 N N 1.594 120.455 118.700 0.268 0.000 2.419 175 N HA 0.344 5.086 4.740 0.003 0.000 0.277 175 N C -0.988 174.696 175.510 0.291 0.000 1.006 175 N CA -0.577 52.594 53.050 0.203 0.000 0.923 175 N CB 1.737 40.302 38.487 0.130 0.000 1.140 175 N HN 0.500 nan 8.380 nan 0.000 0.488 176 D N 0.000 120.531 120.400 0.218 0.000 6.856 176 D HA 0.000 4.642 4.640 0.003 0.000 0.175 176 D CA 0.000 54.103 54.000 0.171 0.000 0.868 176 D CB 0.000 40.960 40.800 0.266 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683