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 3me8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLGTYVPGDI TLVDSYGNEF QLKNLKGKPI ILSPIYTHCR AACPLITKSL DATA SEQUENCE LKVIPKLGTP GKDFWVITFT FDPKDTLEDI KRFQKEYGID GKGWKVVKAK DATA SEQUENCE TSEDLFKLLD AIDFRFMTAG NDFIHPNVVV VLSPELQIKD YIYGVNYNYL DATA SEQUENCE EFVNALRLAR GEGHHHHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.712 174.600 0.186 0.000 1.055 2 S CA 0.000 58.317 58.200 0.195 0.000 1.107 2 S CB 0.000 63.256 63.200 0.093 0.000 0.593 3 L N 4.059 125.413 121.223 0.218 0.000 2.578 3 L HA 0.293 4.643 4.340 0.017 0.000 0.279 3 L C 1.756 178.624 176.870 -0.004 0.000 1.227 3 L CA 1.585 56.475 54.840 0.082 0.000 0.900 3 L CB 0.038 42.148 42.059 0.085 0.000 1.144 3 L HN 1.237 nan 8.230 nan 0.000 0.496 4 G N 1.415 110.164 108.800 -0.086 0.000 2.241 4 G HA2 -0.287 3.683 3.960 0.017 0.000 0.244 4 G HA3 -0.287 3.683 3.960 0.017 0.000 0.244 4 G C 0.353 175.185 174.900 -0.114 0.000 0.998 4 G CA 0.261 45.297 45.100 -0.106 0.000 0.621 4 G HN 0.759 nan 8.290 nan 0.000 0.519 5 T N -1.649 112.863 114.554 -0.069 0.000 2.847 5 T HA 0.660 5.020 4.350 0.017 0.000 0.279 5 T C -0.144 174.490 174.700 -0.110 0.000 0.984 5 T CA -0.525 61.581 62.100 0.010 0.000 0.988 5 T CB 1.807 70.713 68.868 0.064 0.000 1.040 5 T HN 0.330 nan 8.240 nan 0.000 0.528 6 Y N -0.138 120.154 120.300 -0.013 0.000 2.360 6 Y HA 0.500 5.055 4.550 0.008 0.000 0.337 6 Y C 0.170 176.056 175.900 -0.023 0.000 1.039 6 Y CA -1.098 56.989 58.100 -0.022 0.000 1.109 6 Y CB 1.610 40.059 38.460 -0.018 0.000 1.201 6 Y HN 0.483 nan 8.280 nan 0.000 0.458 7 V N 5.743 125.702 119.914 0.075 0.000 2.508 7 V HA 0.167 4.297 4.120 0.017 0.000 0.281 7 V C -2.095 174.031 176.094 0.054 0.000 1.041 7 V CA -1.958 60.360 62.300 0.031 0.000 1.016 7 V CB 0.454 32.256 31.823 -0.035 0.000 0.984 7 V HN 0.608 nan 8.190 nan 0.000 0.478 8 P HA 0.049 nan 4.420 nan 0.000 0.261 8 P C 1.016 178.315 177.300 -0.003 0.000 1.183 8 P CA 0.423 63.531 63.100 0.015 0.000 0.761 8 P CB 0.608 32.307 31.700 -0.001 0.000 0.785 9 G N 2.778 111.581 108.800 0.005 0.000 2.572 9 G HA2 -0.154 3.816 3.960 0.017 0.000 0.216 9 G HA3 -0.154 3.816 3.960 0.017 0.000 0.216 9 G C 0.699 175.587 174.900 -0.019 0.000 1.133 9 G CA 0.178 45.279 45.100 0.001 0.000 0.791 9 G HN 0.546 nan 8.290 nan 0.000 0.538 10 D N 0.196 120.581 120.400 -0.026 0.000 2.328 10 D HA 0.052 4.702 4.640 0.017 0.000 0.221 10 D C 0.833 177.098 176.300 -0.058 0.000 1.072 10 D CA -0.607 53.372 54.000 -0.034 0.000 0.850 10 D CB -0.335 40.451 40.800 -0.023 0.000 0.922 10 D HN 0.242 nan 8.370 nan 0.000 0.516 11 I N 1.409 121.933 120.570 -0.076 0.000 2.668 11 I HA -0.051 4.129 4.170 0.017 0.000 0.285 11 I C 0.288 176.302 176.117 -0.171 0.000 1.168 11 I CA 0.601 61.833 61.300 -0.113 0.000 1.424 11 I CB 0.494 38.413 38.000 -0.134 0.000 1.377 11 I HN -0.176 nan 8.210 nan 0.000 0.560 12 T N 8.037 122.492 114.554 -0.165 0.000 2.744 12 T HA 0.554 4.915 4.350 0.017 0.000 0.291 12 T C -0.069 174.461 174.700 -0.283 0.000 0.957 12 T CA -0.443 61.523 62.100 -0.224 0.000 1.002 12 T CB 0.553 69.341 68.868 -0.134 0.000 0.919 12 T HN 0.274 nan 8.240 nan 0.000 0.468 13 L N 2.852 123.757 121.223 -0.531 0.000 2.333 13 L HA 0.792 5.142 4.340 0.017 0.000 0.269 13 L C -0.670 175.964 176.870 -0.394 0.000 1.010 13 L CA -1.294 53.242 54.840 -0.508 0.000 0.818 13 L CB 1.975 43.551 42.059 -0.805 0.000 1.306 13 L HN 0.298 nan 8.230 nan 0.000 0.430 14 V N 0.376 120.216 119.914 -0.124 0.000 2.483 14 V HA 0.247 4.377 4.120 0.017 0.000 0.297 14 V C -0.678 175.485 176.094 0.114 0.000 1.027 14 V CA -0.875 61.438 62.300 0.021 0.000 0.855 14 V CB 1.655 33.480 31.823 0.004 0.000 0.995 14 V HN 0.832 nan 8.190 nan 0.000 0.424 15 D N 3.215 123.755 120.400 0.233 0.000 2.411 15 D HA 0.117 4.767 4.640 0.017 0.000 0.251 15 D C 1.325 177.677 176.300 0.088 0.000 1.201 15 D CA 0.060 54.189 54.000 0.214 0.000 0.996 15 D CB 1.024 41.996 40.800 0.287 0.000 1.101 15 D HN 0.468 nan 8.370 nan 0.000 0.504 16 S N -1.231 114.459 115.700 -0.018 0.000 2.555 16 S HA -0.131 4.349 4.470 0.017 0.000 0.230 16 S C 1.036 175.458 174.600 -0.297 0.000 0.978 16 S CA 0.268 58.363 58.200 -0.176 0.000 0.934 16 S CB -0.781 62.263 63.200 -0.261 0.000 0.766 16 S HN 0.540 nan 8.310 nan 0.000 0.533 17 Y N 1.317 121.650 120.300 0.054 0.000 2.457 17 Y HA 0.446 5.006 4.550 0.016 0.000 0.263 17 Y C 1.946 177.870 175.900 0.041 0.000 1.164 17 Y CA -0.352 57.773 58.100 0.041 0.000 1.274 17 Y CB -0.092 38.391 38.460 0.037 0.000 1.097 17 Y HN 0.380 nan 8.280 nan 0.000 0.523 18 G N 0.001 108.893 108.800 0.153 0.000 2.176 18 G HA2 -0.274 3.697 3.960 0.017 0.000 0.253 18 G HA3 -0.274 3.697 3.960 0.017 0.000 0.253 18 G C -0.155 174.820 174.900 0.124 0.000 0.979 18 G CA -0.292 44.874 45.100 0.111 0.000 0.641 18 G HN 0.284 nan 8.290 nan 0.000 0.530 19 N N 1.689 120.491 118.700 0.171 0.000 2.475 19 N HA 0.282 5.032 4.740 0.017 0.000 0.267 19 N C 0.120 175.760 175.510 0.217 0.000 1.169 19 N CA 0.408 53.557 53.050 0.166 0.000 0.947 19 N CB 0.803 39.384 38.487 0.156 0.000 1.061 19 N HN 0.567 nan 8.380 nan 0.000 0.466 20 E N 1.556 121.854 120.200 0.163 0.000 2.266 20 E HA 0.447 4.807 4.350 0.017 0.000 0.277 20 E C -0.603 176.136 176.600 0.232 0.000 1.018 20 E CA -0.443 56.037 56.400 0.132 0.000 0.840 20 E CB 1.015 30.742 29.700 0.044 0.000 1.082 20 E HN 0.481 nan 8.360 nan 0.000 0.395 21 F N -1.124 118.810 119.950 -0.026 0.000 2.686 21 F HA 0.398 4.937 4.527 0.021 0.000 0.311 21 F C -1.013 174.758 175.800 -0.048 0.000 1.128 21 F CA -1.155 56.818 58.000 -0.046 0.000 0.946 21 F CB 0.947 39.900 39.000 -0.079 0.000 1.336 21 F HN 0.195 nan 8.300 nan 0.000 0.457 22 Q N 1.494 121.301 119.800 0.012 0.000 2.214 22 Q HA 0.384 4.735 4.340 0.017 0.000 0.251 22 Q C 0.643 176.653 176.000 0.017 0.000 0.936 22 Q CA -0.966 54.783 55.803 -0.091 0.000 0.894 22 Q CB 2.412 31.134 28.738 -0.027 0.000 1.252 22 Q HN 0.868 nan 8.270 nan 0.000 0.448 23 L N 3.437 124.615 121.223 -0.074 0.000 2.079 23 L HA -0.239 4.111 4.340 0.017 0.000 0.210 23 L C 2.011 178.916 176.870 0.059 0.000 1.081 23 L CA 2.009 56.858 54.840 0.015 0.000 0.752 23 L CB -0.401 41.627 42.059 -0.051 0.000 0.896 23 L HN 0.666 nan 8.230 nan 0.000 0.433 24 K N -1.295 119.127 120.400 0.038 0.000 2.280 24 K HA -0.180 4.151 4.320 0.017 0.000 0.202 24 K C 1.484 178.114 176.600 0.050 0.000 1.047 24 K CA 1.923 58.236 56.287 0.043 0.000 0.942 24 K CB -0.855 31.662 32.500 0.029 0.000 0.739 24 K HN 0.523 nan 8.250 nan 0.000 0.457 25 N N 0.874 119.615 118.700 0.068 0.000 2.453 25 N HA -0.040 4.710 4.740 0.017 0.000 0.183 25 N C 1.110 176.592 175.510 -0.047 0.000 1.041 25 N CA 0.573 53.644 53.050 0.034 0.000 0.900 25 N CB -0.052 38.474 38.487 0.064 0.000 0.961 25 N HN 0.181 nan 8.380 nan 0.000 0.443 26 L N 0.469 121.643 121.223 -0.082 0.000 2.592 26 L HA 0.137 4.487 4.340 0.017 0.000 0.227 26 L C 0.377 177.318 176.870 0.118 0.000 1.127 26 L CA 0.034 54.741 54.840 -0.222 0.000 0.884 26 L CB -0.046 41.727 42.059 -0.477 0.000 1.065 26 L HN 0.042 nan 8.230 nan 0.000 0.457 27 K N 0.409 120.876 120.400 0.112 0.000 2.380 27 K HA 0.238 4.568 4.320 0.017 0.000 0.267 27 K C 1.093 177.803 176.600 0.185 0.000 0.990 27 K CA 0.898 57.270 56.287 0.143 0.000 0.946 27 K CB 0.537 33.096 32.500 0.098 0.000 0.937 27 K HN 0.191 nan 8.250 nan 0.000 0.491 28 G N 1.389 110.285 108.800 0.160 0.000 2.284 28 G HA2 -0.187 3.784 3.960 0.017 0.000 0.201 28 G HA3 -0.187 3.784 3.960 0.017 0.000 0.201 28 G C -0.411 174.554 174.900 0.109 0.000 0.998 28 G CA -0.332 44.846 45.100 0.129 0.000 0.651 28 G HN 0.493 nan 8.290 nan 0.000 0.489 29 K N 0.549 121.042 120.400 0.155 0.000 2.477 29 K HA 0.558 4.888 4.320 0.017 0.000 0.255 29 K C -3.058 173.623 176.600 0.136 0.000 0.952 29 K CA -2.217 54.114 56.287 0.073 0.000 0.826 29 K CB 2.902 35.326 32.500 -0.126 0.000 1.331 29 K HN -0.073 nan 8.250 nan 0.000 0.437 30 P HA 0.107 nan 4.420 nan 0.000 0.268 30 P C -0.810 176.587 177.300 0.161 0.000 1.208 30 P CA 0.104 63.258 63.100 0.090 0.000 0.777 30 P CB 0.440 32.168 31.700 0.048 0.000 0.875 31 I N 2.157 122.788 120.570 0.102 0.000 2.466 31 I HA 0.371 4.551 4.170 0.017 0.000 0.289 31 I C -0.179 175.937 176.117 -0.002 0.000 1.026 31 I CA -0.567 60.816 61.300 0.137 0.000 1.078 31 I CB 1.592 39.674 38.000 0.137 0.000 1.249 31 I HN 0.102 nan 8.210 nan 0.000 0.429 32 I N 6.671 127.229 120.570 -0.020 0.000 2.312 32 I HA 0.306 4.486 4.170 0.017 0.000 0.290 32 I C -0.849 175.214 176.117 -0.090 0.000 1.008 32 I CA -0.651 60.578 61.300 -0.120 0.000 1.226 32 I CB 1.534 39.409 38.000 -0.209 0.000 1.371 32 I HN 0.291 nan 8.210 nan 0.000 0.468 33 L N 6.346 127.512 121.223 -0.094 0.000 2.296 33 L HA 0.484 4.834 4.340 0.017 0.000 0.286 33 L C -0.162 176.692 176.870 -0.028 0.000 1.023 33 L CA 0.150 54.954 54.840 -0.059 0.000 0.812 33 L CB 1.701 43.702 42.059 -0.097 0.000 1.223 33 L HN 0.503 nan 8.230 nan 0.000 0.421 34 S N 6.968 122.690 115.700 0.037 0.000 2.653 34 S HA 0.611 5.092 4.470 0.017 0.000 0.272 34 S C -2.745 171.933 174.600 0.130 0.000 1.221 34 S CA -1.296 56.961 58.200 0.095 0.000 1.149 34 S CB 0.678 63.956 63.200 0.130 0.000 1.029 34 S HN 0.472 nan 8.310 nan 0.000 0.481 35 P HA 0.399 nan 4.420 nan 0.000 0.276 35 P C -0.653 176.775 177.300 0.214 0.000 1.243 35 P CA -0.357 62.823 63.100 0.132 0.000 0.768 35 P CB 0.580 32.086 31.700 -0.324 0.000 0.856 36 I N 1.120 121.719 120.570 0.049 0.000 3.354 36 I HA 0.712 4.892 4.170 0.017 0.000 0.316 36 I C -1.275 174.442 176.117 -0.666 0.000 1.182 36 I CA -1.717 59.508 61.300 -0.124 0.000 0.942 36 I CB 1.372 39.277 38.000 -0.157 0.000 1.299 36 I HN 0.276 nan 8.210 nan 0.000 0.473 37 Y N -1.678 118.181 120.300 -0.734 0.000 2.512 37 Y HA 0.684 5.245 4.550 0.018 0.000 0.348 37 Y C 0.997 176.719 175.900 -0.296 0.000 0.990 37 Y CA -0.576 57.108 58.100 -0.693 0.000 1.033 37 Y CB 0.908 38.937 38.460 -0.719 0.000 1.259 37 Y HN 0.780 nan 8.280 nan 0.000 0.461 38 T N -2.882 111.558 114.554 -0.191 0.000 2.995 38 T HA -0.117 4.243 4.350 0.017 0.000 0.269 38 T C 0.770 175.391 174.700 -0.131 0.000 1.091 38 T CA 1.668 63.700 62.100 -0.113 0.000 1.128 38 T CB -0.539 68.243 68.868 -0.145 0.000 0.891 38 T HN 0.854 nan 8.240 nan 0.000 0.492 39 H N -0.457 118.612 119.070 -0.002 0.000 2.539 39 H HA 0.277 4.842 4.556 0.016 0.000 0.269 39 H C 0.806 176.055 175.328 -0.132 0.000 0.980 39 H CA -0.393 55.661 56.048 0.010 0.000 1.152 39 H CB -0.412 29.412 29.762 0.104 0.000 1.407 39 H HN 0.402 nan 8.280 nan 0.000 0.564 40 C N 2.674 121.690 119.300 -0.473 0.000 2.648 40 C HA 0.107 4.577 4.460 0.017 0.000 0.415 40 C C 1.481 176.390 174.990 -0.135 0.000 1.366 40 C CA -0.303 58.387 59.018 -0.547 0.000 1.756 40 C CB -0.294 26.870 27.740 -0.961 0.000 2.549 40 C HN 0.395 nan 8.230 nan 0.000 0.597 41 R N 3.841 124.327 120.500 -0.024 0.000 2.472 41 R HA 0.266 4.616 4.340 0.017 0.000 0.279 41 R C 1.008 177.336 176.300 0.047 0.000 0.953 41 R CA 0.627 56.741 56.100 0.023 0.000 1.088 41 R CB -0.189 30.130 30.300 0.031 0.000 1.197 41 R HN 0.833 nan 8.270 nan 0.000 0.536 42 A N 0.201 123.058 122.820 0.062 0.000 2.538 42 A HA 0.552 4.882 4.320 0.017 0.000 0.214 42 A C 1.763 179.412 177.584 0.108 0.000 2.355 42 A CA 0.574 52.663 52.037 0.088 0.000 1.493 42 A CB -0.989 18.078 19.000 0.112 0.000 1.143 42 A HN 0.096 nan 8.150 nan 0.000 0.452 43 A N -0.582 122.330 122.820 0.154 0.000 1.902 43 A HA -0.143 4.187 4.320 0.017 0.000 0.217 43 A C 2.201 179.906 177.584 0.202 0.000 1.181 43 A CA 2.049 54.197 52.037 0.184 0.000 0.623 43 A CB -1.465 17.679 19.000 0.240 0.000 0.818 43 A HN 0.715 nan 8.150 nan 0.000 0.443 44 C N -0.739 118.679 119.300 0.198 0.000 2.425 44 C HA -0.024 4.446 4.460 0.017 0.000 0.277 44 C C 0.122 175.201 174.990 0.147 0.000 1.280 44 C CA 1.240 60.363 59.018 0.175 0.000 1.744 44 C CB -1.633 26.153 27.740 0.076 0.000 1.989 44 C HN 0.471 nan 8.230 nan 0.000 0.491 45 P HA -0.075 nan 4.420 nan 0.000 0.217 45 P C 1.612 178.986 177.300 0.124 0.000 1.150 45 P CA 1.267 64.467 63.100 0.166 0.000 0.832 45 P CB -0.238 31.575 31.700 0.187 0.000 0.787 46 L N -1.410 119.878 121.223 0.107 0.000 2.027 46 L HA -0.153 4.197 4.340 0.017 0.000 0.206 46 L C 2.450 179.360 176.870 0.066 0.000 1.074 46 L CA 1.423 56.306 54.840 0.073 0.000 0.745 46 L CB -0.905 41.186 42.059 0.054 0.000 0.898 46 L HN -0.076 nan 8.230 nan 0.000 0.433 47 I N -0.315 120.328 120.570 0.121 0.000 2.127 47 I HA -0.306 3.874 4.170 0.017 0.000 0.241 47 I C 2.525 178.794 176.117 0.252 0.000 1.075 47 I CA 1.792 63.221 61.300 0.215 0.000 1.334 47 I CB -0.527 37.663 38.000 0.317 0.000 1.040 47 I HN 0.270 nan 8.210 nan 0.000 0.405 48 T N 0.260 114.901 114.554 0.144 0.000 2.821 48 T HA -0.142 4.218 4.350 0.017 0.000 0.267 48 T C 1.890 176.651 174.700 0.101 0.000 1.046 48 T CA 1.137 63.283 62.100 0.078 0.000 1.139 48 T CB -0.118 68.530 68.868 -0.366 0.000 0.871 48 T HN 0.277 nan 8.240 nan 0.000 0.454 49 K N 0.951 121.405 120.400 0.089 0.000 2.097 49 K HA 0.006 4.336 4.320 0.017 0.000 0.205 49 K C 2.728 179.409 176.600 0.135 0.000 1.050 49 K CA 1.031 57.398 56.287 0.132 0.000 0.938 49 K CB -0.188 32.387 32.500 0.125 0.000 0.718 49 K HN 0.134 nan 8.250 nan 0.000 0.442 50 S N 0.980 116.755 115.700 0.125 0.000 2.368 50 S HA -0.041 4.439 4.470 0.017 0.000 0.224 50 S C 1.867 176.616 174.600 0.248 0.000 1.029 50 S CA 0.812 59.085 58.200 0.122 0.000 0.988 50 S CB -0.157 62.988 63.200 -0.091 0.000 0.838 50 S HN 0.186 nan 8.310 nan 0.000 0.462 51 L N 1.010 122.436 121.223 0.338 0.000 2.042 51 L HA -0.123 4.227 4.340 0.017 0.000 0.210 51 L C 2.354 179.396 176.870 0.287 0.000 1.076 51 L CA 1.209 56.186 54.840 0.228 0.000 0.749 51 L CB -0.551 41.674 42.059 0.276 0.000 0.893 51 L HN 0.356 nan 8.230 nan 0.000 0.432 52 L N -0.514 120.935 121.223 0.376 0.000 2.187 52 L HA -0.234 4.116 4.340 0.017 0.000 0.213 52 L C 2.403 179.390 176.870 0.195 0.000 1.100 52 L CA 1.319 56.352 54.840 0.322 0.000 0.765 52 L CB -0.313 41.851 42.059 0.175 0.000 0.904 52 L HN 0.234 nan 8.230 nan 0.000 0.437 53 K N -1.375 119.109 120.400 0.140 0.000 2.262 53 K HA -0.021 4.309 4.320 0.017 0.000 0.200 53 K C 1.885 178.523 176.600 0.063 0.000 1.049 53 K CA 0.372 56.713 56.287 0.091 0.000 0.979 53 K CB 0.352 32.898 32.500 0.076 0.000 0.773 53 K HN 0.049 nan 8.250 nan 0.000 0.474 54 V N 1.041 120.966 119.914 0.019 0.000 2.685 54 V HA -0.087 4.043 4.120 0.017 0.000 0.244 54 V C 1.738 177.782 176.094 -0.085 0.000 1.054 54 V CA 0.635 62.896 62.300 -0.065 0.000 1.076 54 V CB -0.031 31.633 31.823 -0.265 0.000 0.725 54 V HN 0.171 nan 8.190 nan 0.000 0.467 55 I N 1.439 121.956 120.570 -0.088 0.000 2.151 55 I HA -0.132 4.048 4.170 0.017 0.000 0.243 55 I C -0.049 176.162 176.117 0.157 0.000 1.080 55 I CA 1.957 63.253 61.300 -0.006 0.000 1.339 55 I CB -2.662 35.359 38.000 0.036 0.000 1.039 55 I HN 0.355 nan 8.210 nan 0.000 0.409 56 P HA -0.146 nan 4.420 nan 0.000 0.223 56 P C 1.401 178.771 177.300 0.118 0.000 1.144 56 P CA 1.377 64.559 63.100 0.136 0.000 0.783 56 P CB -0.121 31.642 31.700 0.106 0.000 0.771 57 K N -0.945 119.527 120.400 0.120 0.000 2.288 57 K HA 0.035 4.365 4.320 0.017 0.000 0.201 57 K C 1.688 178.438 176.600 0.250 0.000 1.048 57 K CA 0.839 57.207 56.287 0.135 0.000 0.956 57 K CB -0.253 32.326 32.500 0.132 0.000 0.746 57 K HN 0.226 nan 8.250 nan 0.000 0.461 58 L N -0.876 120.499 121.223 0.252 0.000 2.357 58 L HA 0.198 4.548 4.340 0.017 0.000 0.211 58 L C 1.087 178.175 176.870 0.364 0.000 1.075 58 L CA 0.121 55.123 54.840 0.271 0.000 0.830 58 L CB 0.375 42.489 42.059 0.092 0.000 0.996 58 L HN 0.253 nan 8.230 nan 0.000 0.467 59 G N -0.997 108.014 108.800 0.352 0.000 2.345 59 G HA2 0.113 4.083 3.960 0.017 0.000 0.285 59 G HA3 0.113 4.083 3.960 0.017 0.000 0.285 59 G C -1.299 173.543 174.900 -0.097 0.000 1.297 59 G CA -0.667 44.516 45.100 0.139 0.000 0.875 59 G HN -0.268 nan 8.290 nan 0.000 0.506 60 T N 3.008 117.332 114.554 -0.382 0.000 2.756 60 T HA 0.612 4.973 4.350 0.017 0.000 0.290 60 T C -2.604 171.697 174.700 -0.665 0.000 0.985 60 T CA -0.725 61.160 62.100 -0.358 0.000 0.955 60 T CB 1.752 70.482 68.868 -0.230 0.000 0.930 60 T HN 0.310 nan 8.240 nan 0.000 0.451 61 P HA 0.231 nan 4.420 nan 0.000 0.265 61 P C 1.097 178.188 177.300 -0.347 0.000 1.193 61 P CA 0.879 63.730 63.100 -0.415 0.000 0.765 61 P CB 0.425 32.157 31.700 0.054 0.000 0.823 62 G N 2.288 110.749 108.800 -0.565 0.000 2.217 62 G HA2 -0.296 3.674 3.960 0.017 0.000 0.246 62 G HA3 -0.296 3.674 3.960 0.017 0.000 0.246 62 G C 0.901 175.345 174.900 -0.760 0.000 0.990 62 G CA 0.664 45.304 45.100 -0.767 0.000 0.627 62 G HN 0.525 nan 8.290 nan 0.000 0.522 63 K N -0.649 119.374 120.400 -0.629 0.000 2.363 63 K HA 0.237 4.567 4.320 0.017 0.000 0.215 63 K C 1.560 177.878 176.600 -0.470 0.000 1.179 63 K CA 0.489 56.497 56.287 -0.465 0.000 0.856 63 K CB 0.144 32.457 32.500 -0.312 0.000 1.371 63 K HN 0.091 nan 8.250 nan 0.000 0.455 64 D N 0.062 120.131 120.400 -0.552 0.000 2.249 64 D HA 0.057 4.707 4.640 0.017 0.000 0.205 64 D C 0.055 176.197 176.300 -0.263 0.000 0.962 64 D CA 0.930 54.701 54.000 -0.383 0.000 0.860 64 D CB 0.448 41.062 40.800 -0.309 0.000 0.955 64 D HN 0.116 nan 8.370 nan 0.000 0.505 65 F N -2.591 117.180 119.950 -0.298 0.000 2.770 65 F HA 0.490 5.026 4.527 0.016 0.000 0.313 65 F C -1.814 173.756 175.800 -0.383 0.000 1.154 65 F CA -2.067 55.762 58.000 -0.285 0.000 0.923 65 F CB 0.260 39.178 39.000 -0.137 0.000 1.301 65 F HN -0.325 nan 8.300 nan 0.000 0.449 66 W N 1.279 122.691 121.300 0.187 0.000 2.438 66 W HA 0.743 5.414 4.660 0.018 0.000 0.324 66 W C -1.035 175.561 176.519 0.129 0.000 1.119 66 W CA -1.105 56.301 57.345 0.101 0.000 1.221 66 W CB 1.896 31.384 29.460 0.046 0.000 1.253 66 W HN 0.381 nan 8.180 nan 0.000 0.555 67 V N 5.391 125.478 119.914 0.289 0.000 2.459 67 V HA 0.433 4.563 4.120 0.017 0.000 0.295 67 V C -0.238 175.870 176.094 0.023 0.000 1.029 67 V CA -0.947 61.302 62.300 -0.084 0.000 0.874 67 V CB 1.371 32.751 31.823 -0.738 0.000 0.985 67 V HN 0.267 nan 8.190 nan 0.000 0.438 68 I N 3.255 123.838 120.570 0.022 0.000 2.466 68 I HA 0.279 4.459 4.170 0.017 0.000 0.279 68 I C 0.221 176.438 176.117 0.167 0.000 1.033 68 I CA -0.071 61.324 61.300 0.158 0.000 1.123 68 I CB 1.545 39.632 38.000 0.145 0.000 1.237 68 I HN 0.513 nan 8.210 nan 0.000 0.460 69 T N 6.920 121.654 114.554 0.300 0.000 2.794 69 T HA 0.379 4.740 4.350 0.017 0.000 0.296 69 T C -0.527 174.269 174.700 0.159 0.000 0.949 69 T CA 0.112 62.359 62.100 0.246 0.000 1.101 69 T CB 0.465 69.542 68.868 0.349 0.000 0.905 69 T HN 0.343 nan 8.240 nan 0.000 0.516 70 F N 2.852 122.754 119.950 -0.080 0.000 2.507 70 F HA 0.536 5.075 4.527 0.019 0.000 0.325 70 F C 0.095 175.770 175.800 -0.209 0.000 1.116 70 F CA -0.781 57.145 58.000 -0.124 0.000 0.930 70 F CB 1.706 40.651 39.000 -0.091 0.000 1.146 70 F HN 0.418 nan 8.300 nan 0.000 0.447 71 T N 5.961 119.930 114.554 -0.976 0.000 2.817 71 T HA 0.268 4.628 4.350 0.017 0.000 0.293 71 T C 0.531 174.448 174.700 -1.305 0.000 0.964 71 T CA -0.390 61.129 62.100 -0.969 0.000 1.085 71 T CB 0.242 68.714 68.868 -0.661 0.000 0.921 71 T HN 0.531 nan 8.240 nan 0.000 0.502 72 F N 2.113 121.572 119.950 -0.818 0.000 2.693 72 F HA 0.449 4.988 4.527 0.020 0.000 0.303 72 F C 0.448 175.855 175.800 -0.655 0.000 1.097 72 F CA -1.123 56.472 58.000 -0.674 0.000 1.330 72 F CB -0.102 38.605 39.000 -0.489 0.000 1.067 72 F HN 0.369 nan 8.300 nan 0.000 0.565 73 D N 3.972 123.985 120.400 -0.644 0.000 2.339 73 D HA 0.184 4.834 4.640 0.017 0.000 0.241 73 D C -1.848 174.352 176.300 -0.168 0.000 1.183 73 D CA -2.661 51.128 54.000 -0.353 0.000 0.859 73 D CB 1.620 42.333 40.800 -0.145 0.000 1.067 73 D HN 0.001 nan 8.370 nan 0.000 0.484 74 P HA -0.049 nan 4.420 nan 0.000 0.245 74 P C 0.800 178.098 177.300 -0.003 0.000 1.212 74 P CA 0.316 63.388 63.100 -0.046 0.000 0.774 74 P CB 0.199 31.904 31.700 0.009 0.000 0.999 75 K N 0.019 120.435 120.400 0.027 0.000 2.379 75 K HA 0.024 4.354 4.320 0.017 0.000 0.194 75 K C -0.353 176.263 176.600 0.026 0.000 1.031 75 K CA 0.252 56.561 56.287 0.037 0.000 1.037 75 K CB -0.171 32.365 32.500 0.060 0.000 0.824 75 K HN -0.049 nan 8.250 nan 0.000 0.516 76 D N 2.898 123.296 120.400 -0.003 0.000 2.425 76 D HA 0.021 4.671 4.640 0.017 0.000 0.247 76 D C 0.237 176.514 176.300 -0.038 0.000 1.147 76 D CA 0.460 54.453 54.000 -0.012 0.000 0.879 76 D CB 1.473 42.217 40.800 -0.093 0.000 1.179 76 D HN 0.350 nan 8.370 nan 0.000 0.456 77 T N -0.807 113.740 114.554 -0.012 0.000 2.922 77 T HA 0.238 4.598 4.350 0.017 0.000 0.281 77 T C 1.195 175.878 174.700 -0.030 0.000 1.005 77 T CA -0.881 61.209 62.100 -0.017 0.000 0.982 77 T CB 0.898 69.769 68.868 0.005 0.000 1.158 77 T HN 0.109 nan 8.240 nan 0.000 0.566 78 L N 0.684 121.893 121.223 -0.023 0.000 2.043 78 L HA -0.036 4.314 4.340 0.017 0.000 0.212 78 L C 2.649 179.501 176.870 -0.030 0.000 1.075 78 L CA 2.339 57.163 54.840 -0.026 0.000 0.752 78 L CB -1.074 40.979 42.059 -0.010 0.000 0.891 78 L HN 0.979 nan 8.230 nan 0.000 0.432 79 E N -0.969 119.222 120.200 -0.016 0.000 2.085 79 E HA -0.253 4.107 4.350 0.017 0.000 0.194 79 E C 1.660 178.249 176.600 -0.019 0.000 0.994 79 E CA 1.549 57.941 56.400 -0.013 0.000 0.801 79 E CB -0.111 29.590 29.700 0.002 0.000 0.743 79 E HN 0.593 nan 8.360 nan 0.000 0.453 80 D N 0.917 121.307 120.400 -0.016 0.000 2.097 80 D HA -0.172 4.478 4.640 0.017 0.000 0.195 80 D C 2.239 178.517 176.300 -0.036 0.000 0.989 80 D CA 1.718 55.697 54.000 -0.035 0.000 0.827 80 D CB -0.351 40.435 40.800 -0.025 0.000 0.966 80 D HN 0.515 nan 8.370 nan 0.000 0.456 81 I N -0.638 119.899 120.570 -0.055 0.000 2.394 81 I HA -0.136 4.045 4.170 0.017 0.000 0.251 81 I C 2.259 178.369 176.117 -0.012 0.000 1.136 81 I CA 1.048 62.317 61.300 -0.052 0.000 1.425 81 I CB -0.183 37.755 38.000 -0.103 0.000 1.079 81 I HN -0.202 nan 8.210 nan 0.000 0.425 82 K N 1.932 122.299 120.400 -0.054 0.000 2.057 82 K HA -0.179 4.151 4.320 0.017 0.000 0.207 82 K C 2.399 178.972 176.600 -0.045 0.000 1.049 82 K CA 1.609 57.841 56.287 -0.091 0.000 0.931 82 K CB -0.341 32.095 32.500 -0.107 0.000 0.714 82 K HN 0.334 nan 8.250 nan 0.000 0.440 83 R N -0.960 119.527 120.500 -0.021 0.000 2.081 83 R HA -0.134 4.216 4.340 0.017 0.000 0.235 83 R C 2.137 178.440 176.300 0.004 0.000 1.131 83 R CA 1.699 57.783 56.100 -0.026 0.000 0.960 83 R CB -0.543 29.734 30.300 -0.038 0.000 0.856 83 R HN 0.289 nan 8.270 nan 0.000 0.436 84 F N 1.553 121.457 119.950 -0.078 0.000 2.102 84 F HA -0.228 4.312 4.527 0.020 0.000 0.298 84 F C 2.567 178.393 175.800 0.044 0.000 1.105 84 F CA 2.093 60.096 58.000 0.005 0.000 1.239 84 F CB -0.440 38.550 39.000 -0.017 0.000 0.991 84 F HN 0.142 nan 8.300 nan 0.000 0.474 85 Q N 0.627 120.560 119.800 0.223 0.000 2.045 85 Q HA -0.283 4.067 4.340 0.017 0.000 0.206 85 Q C 2.196 178.164 176.000 -0.054 0.000 0.991 85 Q CA 2.254 58.096 55.803 0.064 0.000 0.851 85 Q CB -0.212 28.509 28.738 -0.027 0.000 0.911 85 Q HN 0.447 nan 8.270 nan 0.000 0.418 86 K N 0.195 120.549 120.400 -0.077 0.000 2.097 86 K HA -0.192 4.138 4.320 0.017 0.000 0.206 86 K C 2.080 178.574 176.600 -0.177 0.000 1.049 86 K CA 1.392 57.614 56.287 -0.107 0.000 0.933 86 K CB -0.134 32.312 32.500 -0.091 0.000 0.717 86 K HN 0.340 nan 8.250 nan 0.000 0.442 87 E N 0.150 120.196 120.200 -0.255 0.000 2.085 87 E HA -0.201 4.159 4.350 0.017 0.000 0.194 87 E C 0.976 177.206 176.600 -0.616 0.000 0.994 87 E CA 1.341 57.460 56.400 -0.468 0.000 0.801 87 E CB 0.045 29.357 29.700 -0.648 0.000 0.743 87 E HN 0.377 nan 8.360 nan 0.000 0.453 88 Y N -1.014 119.070 120.300 -0.361 0.000 2.457 88 Y HA 0.289 4.850 4.550 0.018 0.000 0.263 88 Y C 1.332 177.059 175.900 -0.288 0.000 1.164 88 Y CA 0.343 58.235 58.100 -0.348 0.000 1.274 88 Y CB 1.107 39.290 38.460 -0.461 0.000 1.097 88 Y HN 0.208 nan 8.280 nan 0.000 0.523 89 G N 1.192 109.906 108.800 -0.144 0.000 2.179 89 G HA2 -0.325 3.645 3.960 0.017 0.000 0.257 89 G HA3 -0.325 3.645 3.960 0.017 0.000 0.257 89 G C 0.136 174.942 174.900 -0.157 0.000 1.010 89 G CA 0.050 45.076 45.100 -0.124 0.000 0.736 89 G HN 0.354 nan 8.290 nan 0.000 0.513 90 I N 1.541 121.972 120.570 -0.232 0.000 2.618 90 I HA 0.066 4.246 4.170 0.017 0.000 0.284 90 I C 1.914 177.956 176.117 -0.125 0.000 1.146 90 I CA 0.408 61.490 61.300 -0.363 0.000 1.425 90 I CB 0.667 38.321 38.000 -0.578 0.000 1.383 90 I HN 0.410 nan 8.210 nan 0.000 0.562 91 D N 4.922 125.304 120.400 -0.031 0.000 2.178 91 D HA -0.162 4.489 4.640 0.017 0.000 0.201 91 D C 1.371 177.776 176.300 0.175 0.000 0.980 91 D CA 1.304 55.354 54.000 0.084 0.000 0.842 91 D CB 0.161 41.029 40.800 0.113 0.000 0.948 91 D HN 0.880 nan 8.370 nan 0.000 0.472 92 G N 1.647 110.568 108.800 0.202 0.000 2.217 92 G HA2 -0.329 3.641 3.960 0.017 0.000 0.246 92 G HA3 -0.329 3.641 3.960 0.017 0.000 0.246 92 G C 1.137 176.260 174.900 0.371 0.000 0.990 92 G CA 0.852 46.136 45.100 0.306 0.000 0.627 92 G HN 0.617 nan 8.290 nan 0.000 0.522 93 K N -0.701 119.872 120.400 0.288 0.000 2.313 93 K HA 0.410 4.740 4.320 0.017 0.000 0.215 93 K C 2.438 179.243 176.600 0.341 0.000 1.109 93 K CA 0.854 57.283 56.287 0.236 0.000 0.895 93 K CB -0.569 32.016 32.500 0.141 0.000 1.234 93 K HN 0.443 nan 8.250 nan 0.000 0.463 94 G N 0.837 109.831 108.800 0.323 0.000 2.408 94 G HA2 -0.159 3.812 3.960 0.017 0.000 0.215 94 G HA3 -0.159 3.812 3.960 0.017 0.000 0.215 94 G C -0.190 174.985 174.900 0.459 0.000 1.156 94 G CA 0.089 45.394 45.100 0.342 0.000 0.793 94 G HN 0.365 nan 8.290 nan 0.000 0.535 95 W N 2.495 123.921 121.300 0.210 0.000 2.318 95 W HA 0.641 5.311 4.660 0.017 0.000 0.315 95 W C -0.661 175.975 176.519 0.194 0.000 1.033 95 W CA -1.837 55.636 57.345 0.212 0.000 1.275 95 W CB 0.498 30.062 29.460 0.173 0.000 1.250 95 W HN -0.183 nan 8.180 nan 0.000 0.421 96 K N 3.812 124.567 120.400 0.591 0.000 2.118 96 K HA 0.613 4.943 4.320 0.017 0.000 0.254 96 K C -0.930 175.909 176.600 0.398 0.000 0.961 96 K CA -0.983 55.536 56.287 0.387 0.000 0.876 96 K CB 2.440 35.091 32.500 0.252 0.000 1.077 96 K HN 0.083 nan 8.250 nan 0.000 0.440 97 V N 2.752 122.808 119.914 0.237 0.000 2.409 97 V HA 0.376 4.507 4.120 0.017 0.000 0.291 97 V C -0.321 175.829 176.094 0.093 0.000 1.020 97 V CA -0.790 61.599 62.300 0.148 0.000 0.848 97 V CB 1.253 33.136 31.823 0.100 0.000 0.990 97 V HN 0.634 nan 8.190 nan 0.000 0.430 98 V N 2.803 122.766 119.914 0.083 0.000 3.130 98 V HA 0.865 4.995 4.120 0.017 0.000 0.310 98 V C -0.824 175.256 176.094 -0.024 0.000 1.158 98 V CA -1.011 61.346 62.300 0.095 0.000 1.029 98 V CB 2.264 34.221 31.823 0.224 0.000 1.057 98 V HN 0.939 nan 8.190 nan 0.000 0.436 99 K N 2.215 122.593 120.400 -0.037 0.000 2.400 99 K HA 0.942 5.272 4.320 0.017 0.000 0.246 99 K C -0.366 176.235 176.600 0.002 0.000 0.995 99 K CA -0.428 55.776 56.287 -0.138 0.000 0.840 99 K CB 2.281 34.682 32.500 -0.165 0.000 1.293 99 K HN 1.325 nan 8.250 nan 0.000 0.445 100 A N 1.525 124.374 122.820 0.048 0.000 2.388 100 A HA 0.133 4.463 4.320 0.017 0.000 0.257 100 A C 0.924 178.490 177.584 -0.031 0.000 1.095 100 A CA -0.313 51.767 52.037 0.073 0.000 0.791 100 A CB 0.824 19.898 19.000 0.123 0.000 1.029 100 A HN 0.940 nan 8.150 nan 0.000 0.489 101 K N 1.166 121.535 120.400 -0.051 0.000 2.002 101 K HA -0.082 4.248 4.320 0.017 0.000 0.209 101 K C 0.977 177.555 176.600 -0.037 0.000 1.048 101 K CA 2.343 58.600 56.287 -0.049 0.000 0.930 101 K CB -0.228 32.237 32.500 -0.060 0.000 0.714 101 K HN 0.919 nan 8.250 nan 0.000 0.438 102 T N -3.753 110.780 114.554 -0.036 0.000 2.864 102 T HA 0.308 4.668 4.350 0.017 0.000 0.289 102 T C 0.964 175.637 174.700 -0.044 0.000 1.082 102 T CA -0.221 61.864 62.100 -0.024 0.000 1.009 102 T CB 1.198 70.063 68.868 -0.004 0.000 1.234 102 T HN 0.127 nan 8.240 nan 0.000 0.526 103 S N -0.460 115.227 115.700 -0.023 0.000 2.419 103 S HA -0.170 4.310 4.470 0.017 0.000 0.233 103 S C 1.704 176.306 174.600 0.004 0.000 1.016 103 S CA 1.437 59.603 58.200 -0.056 0.000 0.974 103 S CB -0.816 62.464 63.200 0.132 0.000 0.786 103 S HN 0.851 nan 8.310 nan 0.000 0.492 104 E N 1.462 121.697 120.200 0.059 0.000 2.077 104 E HA -0.195 4.165 4.350 0.017 0.000 0.193 104 E C 1.382 178.000 176.600 0.031 0.000 0.989 104 E CA 1.494 57.943 56.400 0.080 0.000 0.800 104 E CB -0.192 29.542 29.700 0.056 0.000 0.746 104 E HN 0.570 nan 8.360 nan 0.000 0.452 105 D N 0.624 121.015 120.400 -0.015 0.000 2.117 105 D HA -0.172 4.478 4.640 0.017 0.000 0.197 105 D C 2.114 178.385 176.300 -0.050 0.000 0.987 105 D CA 0.803 54.779 54.000 -0.040 0.000 0.829 105 D CB -0.190 40.578 40.800 -0.054 0.000 0.961 105 D HN 0.213 nan 8.370 nan 0.000 0.460 106 L N 0.391 121.560 121.223 -0.089 0.000 1.994 106 L HA -0.159 4.191 4.340 0.017 0.000 0.208 106 L C 2.072 178.865 176.870 -0.129 0.000 1.071 106 L CA 1.647 56.412 54.840 -0.125 0.000 0.745 106 L CB -0.815 41.019 42.059 -0.375 0.000 0.892 106 L HN -0.139 nan 8.230 nan 0.000 0.431 107 F N -0.087 119.926 119.950 0.104 0.000 2.325 107 F HA -0.050 4.478 4.527 0.002 0.000 0.299 107 F C 2.370 178.195 175.800 0.043 0.000 1.090 107 F CA 0.981 59.030 58.000 0.081 0.000 1.392 107 F CB -0.808 38.226 39.000 0.057 0.000 1.053 107 F HN 0.048 nan 8.300 nan 0.000 0.521 108 K N 0.000 120.480 120.400 0.133 0.000 2.057 108 K HA -0.175 4.156 4.320 0.017 0.000 0.207 108 K C 2.015 178.627 176.600 0.020 0.000 1.049 108 K CA 1.159 57.485 56.287 0.065 0.000 0.931 108 K CB -0.525 31.991 32.500 0.025 0.000 0.714 108 K HN 0.126 nan 8.250 nan 0.000 0.440 109 L N 1.337 122.534 121.223 -0.045 0.000 1.994 109 L HA -0.152 4.198 4.340 0.017 0.000 0.208 109 L C 1.818 178.650 176.870 -0.063 0.000 1.071 109 L CA 1.647 56.402 54.840 -0.142 0.000 0.745 109 L CB -0.451 41.377 42.059 -0.385 0.000 0.892 109 L HN 0.153 nan 8.230 nan 0.000 0.431 110 L N -0.634 120.609 121.223 0.032 0.000 2.083 110 L HA -0.214 4.136 4.340 0.017 0.000 0.209 110 L C 2.293 179.271 176.870 0.180 0.000 1.083 110 L CA 1.612 56.544 54.840 0.153 0.000 0.752 110 L CB -0.783 41.470 42.059 0.324 0.000 0.899 110 L HN 0.384 nan 8.230 nan 0.000 0.433 111 D N 0.155 120.646 120.400 0.152 0.000 2.117 111 D HA -0.182 4.468 4.640 0.017 0.000 0.197 111 D C 2.159 178.516 176.300 0.093 0.000 0.987 111 D CA 1.348 55.417 54.000 0.115 0.000 0.829 111 D CB 0.173 41.031 40.800 0.096 0.000 0.961 111 D HN 0.251 nan 8.370 nan 0.000 0.460 112 A N 0.481 123.345 122.820 0.075 0.000 1.930 112 A HA -0.062 4.268 4.320 0.017 0.000 0.217 112 A C 2.213 179.861 177.584 0.106 0.000 1.175 112 A CA 1.425 53.502 52.037 0.067 0.000 0.627 112 A CB -0.894 18.125 19.000 0.032 0.000 0.815 112 A HN 0.551 nan 8.150 nan 0.000 0.443 113 I N -5.025 115.624 120.570 0.132 0.000 3.810 113 I HA 0.198 4.378 4.170 0.017 0.000 0.322 113 I C -0.641 175.639 176.117 0.272 0.000 1.288 113 I CA 0.097 61.549 61.300 0.252 0.000 1.143 113 I CB -0.162 37.965 38.000 0.212 0.000 1.012 113 I HN 0.018 nan 8.210 nan 0.000 0.423 114 D N 1.471 121.977 120.400 0.177 0.000 2.772 114 D HA -0.270 4.380 4.640 0.017 0.000 0.233 114 D C -0.524 175.856 176.300 0.133 0.000 1.143 114 D CA 1.022 55.086 54.000 0.106 0.000 0.700 114 D CB -1.343 39.467 40.800 0.017 0.000 1.076 114 D HN 0.546 nan 8.370 nan 0.000 0.430 115 F N 1.263 121.237 119.950 0.040 0.000 2.415 115 F HA 0.429 4.961 4.527 0.008 0.000 0.348 115 F C 0.606 176.421 175.800 0.025 0.000 1.119 115 F CA -0.805 57.218 58.000 0.038 0.000 1.069 115 F CB 0.838 39.870 39.000 0.053 0.000 1.124 115 F HN -0.070 nan 8.300 nan 0.000 0.472 116 R N 5.825 126.148 120.500 -0.295 0.000 2.744 116 R HA 0.726 5.076 4.340 0.017 0.000 0.279 116 R C -2.031 174.108 176.300 -0.270 0.000 0.977 116 R CA -0.673 55.316 56.100 -0.183 0.000 0.906 116 R CB 1.887 32.088 30.300 -0.164 0.000 1.197 116 R HN 0.613 nan 8.270 nan 0.000 0.463 117 F N 0.722 120.542 119.950 -0.216 0.000 2.620 117 F HA 0.735 5.272 4.527 0.017 0.000 0.320 117 F C -0.912 174.871 175.800 -0.028 0.000 1.069 117 F CA -1.539 56.364 58.000 -0.161 0.000 0.953 117 F CB 2.096 40.941 39.000 -0.258 0.000 1.322 117 F HN 0.562 nan 8.300 nan 0.000 0.479 118 M N 1.068 120.836 119.600 0.279 0.000 2.470 118 M HA 0.455 4.945 4.480 0.017 0.000 0.285 118 M C -0.902 175.673 176.300 0.458 0.000 1.213 118 M CA -0.735 54.693 55.300 0.214 0.000 0.901 118 M CB 1.957 34.606 32.600 0.081 0.000 1.718 118 M HN 0.840 nan 8.290 nan 0.000 0.469 119 T N 0.173 114.963 114.554 0.392 0.000 2.916 119 T HA 0.622 4.982 4.350 0.017 0.000 0.303 119 T C 0.004 174.810 174.700 0.176 0.000 1.025 119 T CA -0.083 62.214 62.100 0.328 0.000 1.142 119 T CB 0.586 69.577 68.868 0.205 0.000 0.947 119 T HN 0.965 nan 8.240 nan 0.000 0.544 120 A N 3.197 126.081 122.820 0.106 0.000 2.605 120 A HA 0.753 5.083 4.320 0.017 0.000 0.293 120 A C 1.095 178.692 177.584 0.021 0.000 1.216 120 A CA -0.099 51.982 52.037 0.073 0.000 0.742 120 A CB 0.251 19.313 19.000 0.103 0.000 1.170 120 A HN 2.021 nan 8.150 nan 0.000 0.443 121 G N 2.769 111.575 108.800 0.011 0.000 2.672 121 G HA2 -0.442 3.529 3.960 0.017 0.000 0.332 121 G HA3 -0.442 3.529 3.960 0.017 0.000 0.332 121 G C 0.981 175.847 174.900 -0.056 0.000 1.213 121 G CA 1.389 46.483 45.100 -0.010 0.000 0.980 121 G HN 0.901 nan 8.290 nan 0.000 0.548 122 N N 1.449 120.111 118.700 -0.063 0.000 2.280 122 N HA 0.213 4.963 4.740 0.017 0.000 0.192 122 N C -0.027 175.370 175.510 -0.188 0.000 1.109 122 N CA 0.657 53.639 53.050 -0.113 0.000 0.855 122 N CB 0.245 38.695 38.487 -0.061 0.000 0.974 122 N HN 0.492 nan 8.380 nan 0.000 0.482 123 D N -1.052 119.261 120.400 -0.146 0.000 2.569 123 D HA 0.244 4.894 4.640 0.017 0.000 0.266 123 D C -0.739 175.376 176.300 -0.308 0.000 1.164 123 D CA -0.238 53.703 54.000 -0.098 0.000 1.071 123 D CB 0.814 41.703 40.800 0.149 0.000 1.183 123 D HN -0.161 nan 8.370 nan 0.000 0.613 124 F N 0.083 120.127 119.950 0.156 0.000 2.508 124 F HA 0.455 4.996 4.527 0.024 0.000 0.325 124 F C 0.394 176.425 175.800 0.385 0.000 1.090 124 F CA -0.853 57.268 58.000 0.201 0.000 0.945 124 F CB 1.181 40.193 39.000 0.019 0.000 1.156 124 F HN -0.010 nan 8.300 nan 0.000 0.463 125 I N 3.142 124.013 120.570 0.501 0.000 2.396 125 I HA 0.401 4.581 4.170 0.017 0.000 0.292 125 I C -0.687 175.632 176.117 0.336 0.000 0.999 125 I CA -0.260 61.221 61.300 0.303 0.000 1.310 125 I CB 1.000 39.099 38.000 0.165 0.000 1.404 125 I HN 0.786 nan 8.210 nan 0.000 0.496 126 H N 5.287 124.462 119.070 0.174 0.000 2.987 126 H HA 0.552 5.118 4.556 0.016 0.000 0.316 126 H C -3.032 172.288 175.328 -0.013 0.000 1.380 126 H CA -1.615 54.431 56.048 -0.004 0.000 1.160 126 H CB 0.541 30.369 29.762 0.109 0.000 1.865 126 H HN 0.223 nan 8.280 nan 0.000 0.521 127 P HA 0.231 nan 4.420 nan 0.000 0.276 127 P C -0.843 176.685 177.300 0.381 0.000 1.244 127 P CA -0.667 62.461 63.100 0.047 0.000 0.801 127 P CB 0.811 32.490 31.700 -0.034 0.000 1.006 128 N N 0.409 119.317 118.700 0.347 0.000 2.485 128 N HA 0.387 5.137 4.740 0.017 0.000 0.243 128 N C -0.846 174.946 175.510 0.470 0.000 0.987 128 N CA -0.253 53.060 53.050 0.439 0.000 0.940 128 N CB 1.380 40.060 38.487 0.321 0.000 1.122 128 N HN 0.191 nan 8.380 nan 0.000 0.509 129 V N 2.403 122.597 119.914 0.465 0.000 3.012 129 V HA 0.499 4.629 4.120 0.017 0.000 0.307 129 V C -1.313 174.897 176.094 0.194 0.000 1.166 129 V CA -0.621 61.849 62.300 0.284 0.000 0.974 129 V CB 2.554 34.551 31.823 0.290 0.000 1.040 129 V HN 0.228 nan 8.190 nan 0.000 0.428 130 V N 5.927 125.838 119.914 -0.005 0.000 2.540 130 V HA 0.627 4.758 4.120 0.017 0.000 0.302 130 V C -0.512 175.467 176.094 -0.192 0.000 1.035 130 V CA -0.526 61.723 62.300 -0.085 0.000 0.873 130 V CB 2.098 33.813 31.823 -0.181 0.000 0.992 130 V HN 0.707 nan 8.190 nan 0.000 0.428 131 V N 4.996 124.803 119.914 -0.177 0.000 2.513 131 V HA 0.572 4.702 4.120 0.017 0.000 0.299 131 V C -0.319 175.586 176.094 -0.316 0.000 1.035 131 V CA -0.700 61.410 62.300 -0.317 0.000 0.889 131 V CB 1.930 33.592 31.823 -0.270 0.000 0.988 131 V HN 0.576 nan 8.190 nan 0.000 0.440 132 V N 5.820 125.499 119.914 -0.391 0.000 2.384 132 V HA 0.502 4.632 4.120 0.017 0.000 0.287 132 V C -0.197 175.730 176.094 -0.278 0.000 1.020 132 V CA -0.434 61.685 62.300 -0.303 0.000 0.850 132 V CB 1.461 33.091 31.823 -0.321 0.000 0.987 132 V HN 0.636 nan 8.190 nan 0.000 0.436 133 L N 3.625 124.733 121.223 -0.192 0.000 2.331 133 L HA 0.624 4.974 4.340 0.017 0.000 0.275 133 L C 0.833 177.639 176.870 -0.107 0.000 1.022 133 L CA -0.446 54.297 54.840 -0.163 0.000 0.812 133 L CB 2.036 44.029 42.059 -0.111 0.000 1.257 133 L HN 0.777 nan 8.230 nan 0.000 0.435 134 S N 1.056 116.687 115.700 -0.115 0.000 2.596 134 S HA 0.213 4.693 4.470 0.017 0.000 0.260 134 S C -1.938 172.665 174.600 0.005 0.000 1.336 134 S CA -0.896 57.270 58.200 -0.058 0.000 0.993 134 S CB 0.590 63.746 63.200 -0.075 0.000 0.923 134 S HN 0.461 nan 8.310 nan 0.000 0.567 135 P HA 0.016 nan 4.420 nan 0.000 0.228 135 P C 0.498 177.855 177.300 0.094 0.000 1.151 135 P CA 0.895 64.045 63.100 0.083 0.000 0.770 135 P CB 0.020 31.764 31.700 0.074 0.000 0.786 136 E N -0.971 119.284 120.200 0.092 0.000 2.501 136 E HA 0.224 4.584 4.350 0.017 0.000 0.200 136 E C 0.742 177.459 176.600 0.196 0.000 1.016 136 E CA -0.259 56.233 56.400 0.153 0.000 0.921 136 E CB -0.020 29.811 29.700 0.218 0.000 1.034 136 E HN 0.198 nan 8.360 nan 0.000 0.468 137 L N -0.138 121.134 121.223 0.083 0.000 4.613 137 L HA -0.245 4.105 4.340 0.017 0.000 0.409 137 L C 0.592 177.386 176.870 -0.127 0.000 1.100 137 L CA 0.389 55.249 54.840 0.035 0.000 1.029 137 L CB -1.696 40.427 42.059 0.106 0.000 2.137 137 L HN 0.201 nan 8.230 nan 0.000 0.713 138 Q N 1.332 120.916 119.800 -0.360 0.000 2.286 138 Q HA 0.471 4.821 4.340 0.017 0.000 0.257 138 Q C 0.198 175.947 176.000 -0.419 0.000 0.941 138 Q CA -0.445 54.896 55.803 -0.770 0.000 0.912 138 Q CB 0.972 29.141 28.738 -0.948 0.000 1.192 138 Q HN 0.336 nan 8.270 nan 0.000 0.410 139 I N 5.013 125.355 120.570 -0.379 0.000 2.505 139 I HA -0.054 4.126 4.170 0.017 0.000 0.287 139 I C 0.937 176.866 176.117 -0.314 0.000 1.104 139 I CA 0.175 61.273 61.300 -0.336 0.000 1.387 139 I CB 0.447 38.268 38.000 -0.298 0.000 1.404 139 I HN 0.584 nan 8.210 nan 0.000 0.528 140 K N 3.161 123.373 120.400 -0.314 0.000 2.370 140 K HA 0.252 4.582 4.320 0.017 0.000 0.194 140 K C -0.198 176.255 176.600 -0.244 0.000 1.070 140 K CA 0.344 56.486 56.287 -0.241 0.000 0.998 140 K CB 0.467 32.850 32.500 -0.195 0.000 0.911 140 K HN 0.539 nan 8.250 nan 0.000 0.533 141 D N -1.227 118.959 120.400 -0.357 0.000 2.663 141 D HA 0.252 4.902 4.640 0.017 0.000 0.233 141 D C -1.733 174.258 176.300 -0.515 0.000 1.240 141 D CA -0.475 53.330 54.000 -0.325 0.000 0.774 141 D CB 1.064 41.694 40.800 -0.283 0.000 1.443 141 D HN -0.224 nan 8.370 nan 0.000 0.441 142 Y N 0.898 121.041 120.300 -0.262 0.000 2.376 142 Y HA 0.586 5.142 4.550 0.010 0.000 0.340 142 Y C -0.019 175.542 175.900 -0.565 0.000 0.965 142 Y CA -0.682 57.154 58.100 -0.441 0.000 1.078 142 Y CB 1.689 39.876 38.460 -0.455 0.000 1.193 142 Y HN 0.176 nan 8.280 nan 0.000 0.452 143 I N 4.640 124.915 120.570 -0.492 0.000 2.382 143 I HA 0.319 4.499 4.170 0.017 0.000 0.286 143 I C -1.119 174.818 176.117 -0.300 0.000 1.002 143 I CA -0.717 60.335 61.300 -0.414 0.000 1.135 143 I CB 0.784 38.390 38.000 -0.657 0.000 1.288 143 I HN 0.499 nan 8.210 nan 0.000 0.448 144 Y N 3.982 124.370 120.300 0.146 0.000 2.496 144 Y HA 0.814 5.372 4.550 0.013 0.000 0.331 144 Y C 0.969 177.036 175.900 0.277 0.000 1.140 144 Y CA -0.178 58.045 58.100 0.206 0.000 1.166 144 Y CB 1.733 40.263 38.460 0.117 0.000 1.249 144 Y HN 0.767 nan 8.280 nan 0.000 0.479 145 G N -0.267 108.792 108.800 0.432 0.000 2.500 145 G HA2 -0.037 3.933 3.960 0.017 0.000 0.209 145 G HA3 -0.037 3.933 3.960 0.017 0.000 0.209 145 G C -0.273 174.713 174.900 0.143 0.000 1.283 145 G CA -0.178 45.075 45.100 0.254 0.000 0.960 145 G HN 1.404 nan 8.290 nan 0.000 0.528 146 V N -3.384 116.472 119.914 -0.097 0.000 3.382 146 V HA 0.553 4.683 4.120 0.017 0.000 0.296 146 V C 0.390 176.174 176.094 -0.516 0.000 1.529 146 V CA 1.081 63.205 62.300 -0.293 0.000 1.048 146 V CB 0.504 32.291 31.823 -0.059 0.000 0.878 146 V HN 0.917 nan 8.190 nan 0.000 0.442 147 N N 0.840 119.278 118.700 -0.437 0.000 2.746 147 N HA 0.389 5.139 4.740 0.017 0.000 0.250 147 N C -1.431 174.018 175.510 -0.102 0.000 1.146 147 N CA -0.504 52.400 53.050 -0.244 0.000 0.828 147 N CB 0.772 39.218 38.487 -0.069 0.000 1.158 147 N HN 0.353 nan 8.380 nan 0.000 0.519 148 Y N 1.341 121.740 120.300 0.165 0.000 2.309 148 Y HA 0.174 4.734 4.550 0.017 0.000 0.327 148 Y C 0.705 176.724 175.900 0.199 0.000 1.172 148 Y CA -0.925 57.321 58.100 0.244 0.000 1.280 148 Y CB 0.419 39.091 38.460 0.354 0.000 1.234 148 Y HN 0.520 nan 8.280 nan 0.000 0.512 149 N N 0.286 119.229 118.700 0.405 0.000 2.430 149 N HA 0.148 4.898 4.740 0.017 0.000 0.298 149 N C 0.353 176.069 175.510 0.343 0.000 1.130 149 N CA -0.767 52.463 53.050 0.299 0.000 0.894 149 N CB 0.699 39.312 38.487 0.209 0.000 1.209 149 N HN 0.593 nan 8.380 nan 0.000 0.503 150 Y N 1.660 122.052 120.300 0.154 0.000 2.128 150 Y HA -0.159 4.401 4.550 0.018 0.000 0.284 150 Y C 1.659 177.640 175.900 0.136 0.000 1.154 150 Y CA 1.585 59.760 58.100 0.125 0.000 1.149 150 Y CB -0.322 38.179 38.460 0.069 0.000 0.976 150 Y HN 0.647 nan 8.280 nan 0.000 0.505 151 L N 1.352 122.592 121.223 0.028 0.000 2.046 151 L HA -0.206 4.144 4.340 0.017 0.000 0.208 151 L C 2.532 179.330 176.870 -0.119 0.000 1.077 151 L CA 2.452 57.227 54.840 -0.109 0.000 0.747 151 L CB -1.055 41.019 42.059 0.025 0.000 0.896 151 L HN 0.572 nan 8.230 nan 0.000 0.432 152 E N -1.718 118.464 120.200 -0.030 0.000 2.110 152 E HA -0.283 4.077 4.350 0.017 0.000 0.193 152 E C 2.135 178.599 176.600 -0.226 0.000 0.988 152 E CA 1.628 57.967 56.400 -0.102 0.000 0.804 152 E CB -0.807 28.851 29.700 -0.069 0.000 0.745 152 E HN 0.482 nan 8.360 nan 0.000 0.458 153 F N 1.259 121.082 119.950 -0.212 0.000 2.163 153 F HA -0.085 4.452 4.527 0.017 0.000 0.297 153 F C 2.441 178.050 175.800 -0.319 0.000 1.094 153 F CA 0.837 58.672 58.000 -0.274 0.000 1.290 153 F CB -0.200 38.643 39.000 -0.263 0.000 1.017 153 F HN -0.124 nan 8.300 nan 0.000 0.483 154 V N 0.454 120.221 119.914 -0.246 0.000 2.287 154 V HA -0.336 3.794 4.120 0.017 0.000 0.248 154 V C 2.089 178.070 176.094 -0.189 0.000 1.053 154 V CA 2.085 64.210 62.300 -0.291 0.000 1.027 154 V CB -0.662 30.876 31.823 -0.474 0.000 0.646 154 V HN 0.328 nan 8.190 nan 0.000 0.447 155 N N 0.486 119.077 118.700 -0.182 0.000 2.120 155 N HA -0.124 4.626 4.740 0.017 0.000 0.188 155 N C 1.845 177.265 175.510 -0.149 0.000 1.024 155 N CA 1.692 54.657 53.050 -0.142 0.000 0.852 155 N CB -0.594 37.816 38.487 -0.129 0.000 1.003 155 N HN 0.506 nan 8.380 nan 0.000 0.424 156 A N 0.993 123.687 122.820 -0.209 0.000 1.898 156 A HA -0.028 4.302 4.320 0.017 0.000 0.216 156 A C 2.366 179.836 177.584 -0.190 0.000 1.181 156 A CA 0.880 52.774 52.037 -0.239 0.000 0.620 156 A CB -0.699 18.069 19.000 -0.387 0.000 0.819 156 A HN 0.213 nan 8.150 nan 0.000 0.442 157 L N -1.103 120.016 121.223 -0.174 0.000 2.093 157 L HA -0.169 4.181 4.340 0.017 0.000 0.208 157 L C 2.865 179.690 176.870 -0.074 0.000 1.085 157 L CA 1.230 55.991 54.840 -0.131 0.000 0.755 157 L CB -0.435 41.544 42.059 -0.134 0.000 0.904 157 L HN 0.362 nan 8.230 nan 0.000 0.435 158 R N 0.000 120.460 120.500 -0.067 0.000 2.083 158 R HA -0.163 4.187 4.340 0.017 0.000 0.237 158 R C 2.294 178.587 176.300 -0.010 0.000 1.137 158 R CA 1.279 57.363 56.100 -0.026 0.000 0.951 158 R CB -0.515 29.771 30.300 -0.024 0.000 0.851 158 R HN 0.300 nan 8.270 nan 0.000 0.434 159 L N 0.275 121.475 121.223 -0.038 0.000 2.042 159 L HA -0.203 4.147 4.340 0.017 0.000 0.210 159 L C 2.717 179.558 176.870 -0.049 0.000 1.076 159 L CA 1.318 56.137 54.840 -0.035 0.000 0.749 159 L CB -0.662 41.354 42.059 -0.071 0.000 0.893 159 L HN 0.287 nan 8.230 nan 0.000 0.432 160 A N 0.093 122.868 122.820 -0.075 0.000 1.940 160 A HA -0.196 4.134 4.320 0.017 0.000 0.219 160 A C 2.241 179.808 177.584 -0.028 0.000 1.176 160 A CA 1.472 53.466 52.037 -0.072 0.000 0.631 160 A CB -0.441 18.507 19.000 -0.087 0.000 0.814 160 A HN 0.388 nan 8.150 nan 0.000 0.446 161 R N -1.279 119.218 120.500 -0.005 0.000 2.310 161 R HA 0.216 4.566 4.340 0.017 0.000 0.202 161 R C 1.044 177.372 176.300 0.047 0.000 0.933 161 R CA 0.449 56.563 56.100 0.023 0.000 1.054 161 R CB -0.135 30.182 30.300 0.029 0.000 0.985 161 R HN 0.665 nan 8.270 nan 0.000 0.489 162 G N 1.828 110.656 108.800 0.046 0.000 2.198 162 G HA2 -0.294 3.676 3.960 0.017 0.000 0.257 162 G HA3 -0.294 3.676 3.960 0.017 0.000 0.257 162 G C -0.262 174.767 174.900 0.216 0.000 1.042 162 G CA 0.321 45.472 45.100 0.084 0.000 0.791 162 G HN 0.414 nan 8.290 nan 0.000 0.502 163 E N -1.579 118.727 120.200 0.176 0.000 2.334 163 E HA 0.614 4.975 4.350 0.017 0.000 0.256 163 E C 1.114 177.806 176.600 0.154 0.000 0.958 163 E CA -0.785 55.718 56.400 0.171 0.000 0.821 163 E CB 1.126 30.876 29.700 0.082 0.000 1.269 163 E HN 1.246 nan 8.360 nan 0.000 0.413 164 G N 1.210 110.062 108.800 0.086 0.000 2.221 164 G HA2 -0.288 3.683 3.960 0.017 0.000 0.265 164 G HA3 -0.288 3.683 3.960 0.017 0.000 0.265 164 G C 0.186 175.226 174.900 0.233 0.000 1.041 164 G CA 1.347 46.501 45.100 0.089 0.000 0.807 164 G HN 0.782 nan 8.290 nan 0.000 0.502 165 H N -4.268 114.925 119.070 0.205 0.000 2.986 165 H HA 0.386 4.953 4.556 0.018 0.000 0.267 165 H C 1.584 176.897 175.328 -0.025 0.000 1.072 165 H CA 0.569 56.683 56.048 0.111 0.000 1.202 165 H CB 0.037 29.767 29.762 -0.052 0.000 1.535 165 H HN 0.414 nan 8.280 nan 0.000 0.522 166 H N 0.892 119.879 119.070 -0.139 0.000 2.547 166 H HA -0.018 4.549 4.556 0.017 0.000 0.266 166 H C 1.518 176.853 175.328 0.013 0.000 0.988 166 H CA 0.969 56.956 56.048 -0.102 0.000 1.147 166 H CB 0.070 29.731 29.762 -0.169 0.000 1.365 166 H HN 0.676 nan 8.280 nan 0.000 0.589 167 H N -1.520 117.612 119.070 0.104 0.000 2.546 167 H HA 0.002 4.567 4.556 0.016 0.000 0.277 167 H C -0.011 175.405 175.328 0.145 0.000 1.004 167 H CA 0.728 56.837 56.048 0.102 0.000 1.231 167 H CB -0.199 29.611 29.762 0.080 0.000 1.382 167 H HN 0.438 nan 8.280 nan 0.000 0.580 168 H N 0.451 119.206 119.070 -0.526 0.000 2.851 168 H HA 0.151 4.717 4.556 0.017 0.000 0.372 168 H C 1.258 176.419 175.328 -0.278 0.000 1.158 168 H CA -0.642 55.160 56.048 -0.411 0.000 1.159 168 H CB 1.010 30.404 29.762 -0.615 0.000 1.757 168 H HN 0.206 nan 8.280 nan 0.000 0.546 169 H N 1.771 120.392 119.070 -0.747 0.000 2.559 169 H HA 0.049 4.615 4.556 0.017 0.000 0.273 169 H C -0.349 174.713 175.328 -0.443 0.000 1.000 169 H CA 0.501 56.230 56.048 -0.531 0.000 1.195 169 H CB 0.015 29.425 29.762 -0.587 0.000 1.368 169 H HN 0.546 nan 8.280 nan 0.000 0.592 170 H N 0.000 118.785 119.070 -0.475 0.000 2.539 170 H HA 0.000 4.567 4.556 0.018 0.000 0.296 170 H CA 0.000 55.950 56.048 -0.163 0.000 1.023 170 H CB 0.000 29.694 29.762 -0.114 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496