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 3me7_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 0.000 174.720 174.600 0.199 0.000 1.055 2 S CA 0.000 58.335 58.200 0.225 0.000 1.107 2 S CB 0.000 63.265 63.200 0.109 0.000 0.593 3 L N 4.151 125.501 121.223 0.212 0.000 2.578 3 L HA 0.350 4.701 4.340 0.018 0.000 0.279 3 L C 1.787 178.652 176.870 -0.009 0.000 1.227 3 L CA 1.494 56.372 54.840 0.064 0.000 0.900 3 L CB 0.040 42.138 42.059 0.065 0.000 1.144 3 L HN 1.274 nan 8.230 nan 0.000 0.496 4 G N 1.364 110.109 108.800 -0.092 0.000 2.217 4 G HA2 -0.276 3.695 3.960 0.018 0.000 0.246 4 G HA3 -0.276 3.695 3.960 0.018 0.000 0.246 4 G C 0.325 175.152 174.900 -0.122 0.000 0.990 4 G CA 0.209 45.241 45.100 -0.113 0.000 0.627 4 G HN 0.751 nan 8.290 nan 0.000 0.522 5 T N -1.555 112.955 114.554 -0.074 0.000 2.902 5 T HA 0.668 5.029 4.350 0.018 0.000 0.280 5 T C -0.170 174.469 174.700 -0.102 0.000 0.992 5 T CA -0.601 61.503 62.100 0.006 0.000 1.015 5 T CB 1.938 70.844 68.868 0.064 0.000 1.044 5 T HN 0.294 nan 8.240 nan 0.000 0.520 6 Y N 0.027 120.324 120.300 -0.005 0.000 2.342 6 Y HA 0.487 5.043 4.550 0.009 0.000 0.334 6 Y C 0.223 176.115 175.900 -0.014 0.000 1.067 6 Y CA -1.065 57.027 58.100 -0.014 0.000 1.128 6 Y CB 1.518 39.970 38.460 -0.013 0.000 1.200 6 Y HN 0.474 nan 8.280 nan 0.000 0.464 7 V N 5.794 125.763 119.914 0.091 0.000 2.508 7 V HA 0.155 4.286 4.120 0.018 0.000 0.281 7 V C -2.111 174.019 176.094 0.060 0.000 1.041 7 V CA -1.950 60.377 62.300 0.044 0.000 1.016 7 V CB 0.396 32.208 31.823 -0.018 0.000 0.984 7 V HN 0.606 nan 8.190 nan 0.000 0.478 8 P HA 0.050 nan 4.420 nan 0.000 0.261 8 P C 1.023 178.318 177.300 -0.007 0.000 1.183 8 P CA 0.444 63.553 63.100 0.014 0.000 0.761 8 P CB 0.662 32.360 31.700 -0.003 0.000 0.785 9 G N 2.798 111.597 108.800 -0.001 0.000 2.572 9 G HA2 -0.155 3.816 3.960 0.018 0.000 0.216 9 G HA3 -0.155 3.816 3.960 0.018 0.000 0.216 9 G C 0.757 175.640 174.900 -0.029 0.000 1.133 9 G CA 0.181 45.277 45.100 -0.006 0.000 0.791 9 G HN 0.533 nan 8.290 nan 0.000 0.538 10 D N 0.242 120.621 120.400 -0.035 0.000 2.340 10 D HA 0.026 4.677 4.640 0.018 0.000 0.220 10 D C 0.974 177.230 176.300 -0.073 0.000 1.039 10 D CA -0.540 53.433 54.000 -0.045 0.000 0.866 10 D CB -0.336 40.443 40.800 -0.034 0.000 0.913 10 D HN 0.260 nan 8.370 nan 0.000 0.523 11 I N 1.473 121.988 120.570 -0.092 0.000 2.741 11 I HA -0.073 4.108 4.170 0.018 0.000 0.288 11 I C 0.261 176.261 176.117 -0.195 0.000 1.192 11 I CA 0.658 61.876 61.300 -0.137 0.000 1.426 11 I CB 0.382 38.286 38.000 -0.159 0.000 1.367 11 I HN -0.166 nan 8.210 nan 0.000 0.563 12 T N 8.103 122.537 114.554 -0.201 0.000 2.767 12 T HA 0.552 4.913 4.350 0.018 0.000 0.288 12 T C -0.048 174.443 174.700 -0.347 0.000 0.963 12 T CA -0.434 61.510 62.100 -0.260 0.000 1.019 12 T CB 0.542 69.308 68.868 -0.170 0.000 0.923 12 T HN 0.272 nan 8.240 nan 0.000 0.468 13 L N 2.816 123.684 121.223 -0.591 0.000 2.322 13 L HA 0.813 5.164 4.340 0.018 0.000 0.269 13 L C -0.670 175.880 176.870 -0.533 0.000 1.012 13 L CA -1.279 53.187 54.840 -0.624 0.000 0.815 13 L CB 1.912 43.431 42.059 -0.899 0.000 1.295 13 L HN 0.290 nan 8.230 nan 0.000 0.438 14 V N 0.268 120.042 119.914 -0.234 0.000 2.525 14 V HA 0.243 4.374 4.120 0.018 0.000 0.299 14 V C -0.711 175.435 176.094 0.087 0.000 1.034 14 V CA -0.886 61.392 62.300 -0.038 0.000 0.863 14 V CB 1.642 33.450 31.823 -0.025 0.000 0.999 14 V HN 0.841 nan 8.190 nan 0.000 0.423 15 D N 3.277 123.822 120.400 0.242 0.000 2.414 15 D HA 0.106 4.757 4.640 0.018 0.000 0.251 15 D C 1.352 177.737 176.300 0.141 0.000 1.252 15 D CA 0.131 54.283 54.000 0.253 0.000 0.999 15 D CB 0.909 41.915 40.800 0.342 0.000 1.093 15 D HN 0.469 nan 8.370 nan 0.000 0.515 16 S N -1.427 114.315 115.700 0.068 0.000 2.555 16 S HA -0.129 4.352 4.470 0.018 0.000 0.230 16 S C 1.226 175.683 174.600 -0.238 0.000 0.978 16 S CA 0.272 58.407 58.200 -0.108 0.000 0.934 16 S CB -0.796 62.285 63.200 -0.198 0.000 0.766 16 S HN 0.542 nan 8.310 nan 0.000 0.533 17 Y N 1.486 121.824 120.300 0.064 0.000 2.466 17 Y HA 0.422 4.983 4.550 0.018 0.000 0.272 17 Y C 1.960 177.888 175.900 0.046 0.000 1.169 17 Y CA -0.180 57.949 58.100 0.049 0.000 1.285 17 Y CB -0.125 38.362 38.460 0.045 0.000 1.078 17 Y HN 0.395 nan 8.280 nan 0.000 0.523 18 G N 0.047 108.943 108.800 0.161 0.000 2.157 18 G HA2 -0.275 3.696 3.960 0.018 0.000 0.248 18 G HA3 -0.275 3.696 3.960 0.018 0.000 0.248 18 G C -0.207 174.769 174.900 0.126 0.000 0.979 18 G CA -0.298 44.870 45.100 0.113 0.000 0.650 18 G HN 0.285 nan 8.290 nan 0.000 0.529 19 N N 1.304 120.110 118.700 0.176 0.000 2.452 19 N HA 0.293 5.044 4.740 0.018 0.000 0.266 19 N C 0.043 175.685 175.510 0.220 0.000 1.175 19 N CA 0.344 53.496 53.050 0.169 0.000 0.945 19 N CB 1.136 39.717 38.487 0.156 0.000 1.063 19 N HN 0.625 nan 8.380 nan 0.000 0.472 20 E N 1.761 122.053 120.200 0.154 0.000 2.249 20 E HA 0.429 4.790 4.350 0.018 0.000 0.280 20 E C -0.963 175.756 176.600 0.200 0.000 1.016 20 E CA -0.517 55.946 56.400 0.105 0.000 0.830 20 E CB 0.654 30.371 29.700 0.028 0.000 1.081 20 E HN 0.459 nan 8.360 nan 0.000 0.395 21 F N -0.088 119.833 119.950 -0.048 0.000 2.686 21 F HA 0.414 4.954 4.527 0.022 0.000 0.311 21 F C -1.157 174.598 175.800 -0.075 0.000 1.128 21 F CA -1.105 56.855 58.000 -0.067 0.000 0.946 21 F CB 0.936 39.878 39.000 -0.097 0.000 1.336 21 F HN 0.232 nan 8.300 nan 0.000 0.457 22 Q N 1.535 121.351 119.800 0.027 0.000 2.222 22 Q HA 0.380 4.731 4.340 0.018 0.000 0.252 22 Q C 0.646 176.660 176.000 0.025 0.000 0.926 22 Q CA -0.988 54.768 55.803 -0.079 0.000 0.899 22 Q CB 2.475 31.193 28.738 -0.032 0.000 1.250 22 Q HN 0.865 nan 8.270 nan 0.000 0.441 23 L N 3.690 124.868 121.223 -0.075 0.000 2.081 23 L HA -0.259 4.092 4.340 0.018 0.000 0.212 23 L C 2.002 178.898 176.870 0.042 0.000 1.080 23 L CA 2.066 56.906 54.840 -0.000 0.000 0.754 23 L CB -0.429 41.590 42.059 -0.067 0.000 0.893 23 L HN 0.679 nan 8.230 nan 0.000 0.433 24 K N -1.302 119.113 120.400 0.026 0.000 2.281 24 K HA -0.188 4.143 4.320 0.018 0.000 0.203 24 K C 1.501 178.126 176.600 0.040 0.000 1.046 24 K CA 1.978 58.285 56.287 0.034 0.000 0.938 24 K CB -0.874 31.638 32.500 0.021 0.000 0.737 24 K HN 0.528 nan 8.250 nan 0.000 0.458 25 N N 0.770 119.502 118.700 0.053 0.000 2.453 25 N HA -0.020 4.731 4.740 0.018 0.000 0.183 25 N C 1.073 176.547 175.510 -0.059 0.000 1.041 25 N CA 0.490 53.552 53.050 0.021 0.000 0.900 25 N CB -0.022 38.495 38.487 0.049 0.000 0.961 25 N HN 0.185 nan 8.380 nan 0.000 0.443 26 L N 0.395 121.566 121.223 -0.087 0.000 2.607 26 L HA 0.142 4.493 4.340 0.018 0.000 0.228 26 L C 0.377 177.317 176.870 0.116 0.000 1.123 26 L CA 0.001 54.720 54.840 -0.201 0.000 0.890 26 L CB -0.012 41.793 42.059 -0.424 0.000 1.103 26 L HN 0.030 nan 8.230 nan 0.000 0.468 27 K N 0.576 121.040 120.400 0.106 0.000 2.440 27 K HA 0.182 4.513 4.320 0.018 0.000 0.270 27 K C 1.115 177.822 176.600 0.179 0.000 0.980 27 K CA 0.971 57.340 56.287 0.136 0.000 0.953 27 K CB 0.361 32.918 32.500 0.094 0.000 0.925 27 K HN 0.219 nan 8.250 nan 0.000 0.497 28 G N 1.401 110.295 108.800 0.156 0.000 2.231 28 G HA2 -0.195 3.776 3.960 0.018 0.000 0.206 28 G HA3 -0.195 3.776 3.960 0.018 0.000 0.206 28 G C -0.426 174.539 174.900 0.108 0.000 0.996 28 G CA -0.259 44.916 45.100 0.125 0.000 0.645 28 G HN 0.498 nan 8.290 nan 0.000 0.498 29 K N 0.372 120.865 120.400 0.155 0.000 2.508 29 K HA 0.552 4.883 4.320 0.018 0.000 0.260 29 K C -3.093 173.593 176.600 0.145 0.000 0.949 29 K CA -2.257 54.078 56.287 0.081 0.000 0.834 29 K CB 2.852 35.291 32.500 -0.101 0.000 1.365 29 K HN -0.086 nan 8.250 nan 0.000 0.437 30 P HA 0.083 nan 4.420 nan 0.000 0.267 30 P C -0.837 176.567 177.300 0.173 0.000 1.200 30 P CA 0.173 63.334 63.100 0.102 0.000 0.772 30 P CB 0.405 32.143 31.700 0.063 0.000 0.855 31 I N 2.961 123.602 120.570 0.118 0.000 2.436 31 I HA 0.363 4.544 4.170 0.018 0.000 0.289 31 I C -0.037 176.093 176.117 0.021 0.000 1.010 31 I CA -0.542 60.850 61.300 0.153 0.000 1.098 31 I CB 1.412 39.502 38.000 0.149 0.000 1.266 31 I HN 0.107 nan 8.210 nan 0.000 0.434 32 I N 6.818 127.392 120.570 0.005 0.000 2.312 32 I HA 0.296 4.477 4.170 0.018 0.000 0.290 32 I C -0.773 175.324 176.117 -0.034 0.000 1.008 32 I CA -0.630 60.615 61.300 -0.092 0.000 1.226 32 I CB 1.486 39.366 38.000 -0.200 0.000 1.371 32 I HN 0.315 nan 8.210 nan 0.000 0.468 33 L N 6.312 127.529 121.223 -0.009 0.000 2.296 33 L HA 0.476 4.827 4.340 0.018 0.000 0.286 33 L C -0.099 176.838 176.870 0.112 0.000 1.023 33 L CA 0.227 55.130 54.840 0.104 0.000 0.812 33 L CB 1.705 43.833 42.059 0.115 0.000 1.223 33 L HN 0.516 nan 8.230 nan 0.000 0.421 34 S N 6.747 122.530 115.700 0.138 0.000 2.653 34 S HA 0.615 5.096 4.470 0.018 0.000 0.272 34 S C -2.752 171.703 174.600 -0.242 0.000 1.221 34 S CA -1.316 56.902 58.200 0.030 0.000 1.149 34 S CB 0.727 63.977 63.200 0.083 0.000 1.029 34 S HN 0.434 nan 8.310 nan 0.000 0.481 35 P HA 0.397 nan 4.420 nan 0.000 0.276 35 P C -0.609 176.495 177.300 -0.327 0.000 1.243 35 P CA -0.317 62.178 63.100 -1.008 0.000 0.768 35 P CB 0.492 31.541 31.700 -1.084 0.000 0.856 36 I N 1.161 121.472 120.570 -0.431 0.000 3.467 36 I HA 0.747 4.928 4.170 0.018 0.000 0.314 36 I C -1.138 174.512 176.117 -0.777 0.000 1.177 36 I CA -1.671 59.418 61.300 -0.352 0.000 0.943 36 I CB 1.282 39.061 38.000 -0.369 0.000 1.338 36 I HN 0.293 nan 8.210 nan 0.000 0.482 37 Y N -2.054 117.752 120.300 -0.824 0.000 2.545 37 Y HA 0.689 5.251 4.550 0.020 0.000 0.348 37 Y C 0.948 176.623 175.900 -0.375 0.000 1.002 37 Y CA -0.525 57.126 58.100 -0.747 0.000 1.039 37 Y CB 0.803 38.781 38.460 -0.803 0.000 1.271 37 Y HN 0.764 nan 8.280 nan 0.000 0.467 38 T N -3.228 111.184 114.554 -0.237 0.000 3.023 38 T HA -0.076 4.285 4.350 0.018 0.000 0.266 38 T C 0.637 175.220 174.700 -0.195 0.000 1.093 38 T CA 1.521 63.502 62.100 -0.198 0.000 1.129 38 T CB -0.491 68.251 68.868 -0.211 0.000 0.899 38 T HN 0.824 nan 8.240 nan 0.000 0.491 39 H N -0.298 118.766 119.070 -0.009 0.000 2.517 39 H HA 0.308 4.874 4.556 0.018 0.000 0.282 39 H C 0.421 175.653 175.328 -0.159 0.000 1.023 39 H CA -0.552 55.496 56.048 -0.000 0.000 1.169 39 H CB -0.488 29.329 29.762 0.091 0.000 1.454 39 H HN 0.383 nan 8.280 nan 0.000 0.556 40 c N 2.229 120.539 118.600 -0.482 0.000 2.540 40 c HA 0.162 4.743 4.570 0.018 0.000 0.377 40 c C 1.667 175.659 174.090 -0.163 0.000 1.274 40 c CA -0.258 55.651 56.329 -0.701 0.000 1.718 40 c CB -0.793 40.958 42.510 -1.265 0.000 2.391 40 c HN 0.514 nan 8.230 nan 0.000 0.565 41 R N 3.387 123.866 120.500 -0.035 0.000 2.362 41 R HA 0.169 4.520 4.340 0.018 0.000 0.227 41 R C 1.462 177.795 176.300 0.055 0.000 0.905 41 R CA 0.641 56.759 56.100 0.030 0.000 1.067 41 R CB 0.391 30.715 30.300 0.040 0.000 1.078 41 R HN 0.826 nan 8.270 nan 0.000 0.516 42 A N 0.591 123.456 122.820 0.074 0.000 2.383 42 A HA 0.330 4.661 4.320 0.018 0.000 0.225 42 A C 1.931 179.580 177.584 0.109 0.000 1.946 42 A CA 0.637 52.732 52.037 0.096 0.000 0.739 42 A CB -0.814 18.259 19.000 0.122 0.000 1.405 42 A HN 0.212 nan 8.150 nan 0.000 0.548 43 A N -0.885 122.030 122.820 0.159 0.000 1.970 43 A HA -0.018 4.313 4.320 0.018 0.000 0.216 43 A C 2.163 179.856 177.584 0.181 0.000 1.170 43 A CA 1.624 53.762 52.037 0.168 0.000 0.645 43 A CB -1.209 17.910 19.000 0.198 0.000 0.816 43 A HN 0.659 nan 8.150 nan 0.000 0.447 44 c N -0.453 118.255 118.600 0.180 0.000 2.440 44 c HA -0.007 4.574 4.570 0.018 0.000 0.278 44 c C 0.025 174.184 174.090 0.116 0.000 1.295 44 c CA 1.120 57.534 56.329 0.142 0.000 1.738 44 c CB -1.588 40.945 42.510 0.037 0.000 1.987 44 c HN 0.458 nan 8.230 nan 0.000 0.492 45 P HA -0.081 nan 4.420 nan 0.000 0.217 45 P C 1.601 178.969 177.300 0.113 0.000 1.150 45 P CA 1.287 64.493 63.100 0.177 0.000 0.832 45 P CB -0.257 31.561 31.700 0.196 0.000 0.787 46 L N -1.438 119.839 121.223 0.091 0.000 2.027 46 L HA -0.151 4.200 4.340 0.018 0.000 0.206 46 L C 2.467 179.360 176.870 0.038 0.000 1.074 46 L CA 1.439 56.311 54.840 0.052 0.000 0.745 46 L CB -0.958 41.120 42.059 0.033 0.000 0.898 46 L HN -0.078 nan 8.230 nan 0.000 0.433 47 I N -0.276 120.345 120.570 0.085 0.000 2.163 47 I HA -0.284 3.897 4.170 0.018 0.000 0.243 47 I C 2.549 178.794 176.117 0.214 0.000 1.085 47 I CA 1.725 63.125 61.300 0.168 0.000 1.347 47 I CB -0.523 37.633 38.000 0.260 0.000 1.044 47 I HN 0.264 nan 8.210 nan 0.000 0.408 48 T N 0.382 114.994 114.554 0.097 0.000 2.777 48 T HA -0.140 4.221 4.350 0.018 0.000 0.266 48 T C 1.891 176.636 174.700 0.074 0.000 1.040 48 T CA 1.134 63.251 62.100 0.029 0.000 1.141 48 T CB -0.134 68.465 68.868 -0.448 0.000 0.868 48 T HN 0.278 nan 8.240 nan 0.000 0.444 49 K N 1.032 121.470 120.400 0.063 0.000 2.097 49 K HA -0.036 4.295 4.320 0.018 0.000 0.206 49 K C 2.750 179.423 176.600 0.121 0.000 1.049 49 K CA 1.199 57.556 56.287 0.117 0.000 0.933 49 K CB -0.251 32.317 32.500 0.114 0.000 0.717 49 K HN 0.145 nan 8.250 nan 0.000 0.442 50 S N 1.064 116.829 115.700 0.108 0.000 2.368 50 S HA -0.066 4.415 4.470 0.018 0.000 0.225 50 S C 1.896 176.639 174.600 0.237 0.000 1.030 50 S CA 0.896 59.163 58.200 0.112 0.000 0.999 50 S CB -0.182 62.959 63.200 -0.097 0.000 0.844 50 S HN 0.189 nan 8.310 nan 0.000 0.459 51 L N 0.980 122.397 121.223 0.323 0.000 2.042 51 L HA -0.118 4.233 4.340 0.018 0.000 0.210 51 L C 2.372 179.410 176.870 0.280 0.000 1.076 51 L CA 1.164 56.138 54.840 0.224 0.000 0.749 51 L CB -0.555 41.679 42.059 0.292 0.000 0.893 51 L HN 0.354 nan 8.230 nan 0.000 0.432 52 L N -0.417 121.030 121.223 0.372 0.000 2.127 52 L HA -0.238 4.113 4.340 0.018 0.000 0.211 52 L C 2.184 179.166 176.870 0.187 0.000 1.089 52 L CA 1.393 56.421 54.840 0.313 0.000 0.757 52 L CB -0.326 41.831 42.059 0.164 0.000 0.899 52 L HN 0.224 nan 8.230 nan 0.000 0.434 53 K N -1.495 118.983 120.400 0.130 0.000 2.404 53 K HA 0.038 4.369 4.320 0.018 0.000 0.194 53 K C 1.536 178.166 176.600 0.050 0.000 1.023 53 K CA 0.027 56.362 56.287 0.081 0.000 1.094 53 K CB 0.772 33.312 32.500 0.067 0.000 0.841 53 K HN 0.075 nan 8.250 nan 0.000 0.523 54 V N 0.422 120.337 119.914 0.002 0.000 3.151 54 V HA -0.037 4.094 4.120 0.018 0.000 0.241 54 V C 1.558 177.595 176.094 -0.096 0.000 1.173 54 V CA 0.278 62.523 62.300 -0.092 0.000 1.154 54 V CB 0.132 31.759 31.823 -0.327 0.000 0.898 54 V HN 0.110 nan 8.190 nan 0.000 0.473 55 I N 1.701 122.216 120.570 -0.091 0.000 2.151 55 I HA -0.143 4.038 4.170 0.018 0.000 0.243 55 I C -0.088 176.125 176.117 0.161 0.000 1.080 55 I CA 2.065 63.370 61.300 0.008 0.000 1.339 55 I CB -2.621 35.415 38.000 0.060 0.000 1.039 55 I HN 0.347 nan 8.210 nan 0.000 0.409 56 P HA -0.149 nan 4.420 nan 0.000 0.221 56 P C 1.477 178.846 177.300 0.116 0.000 1.145 56 P CA 1.423 64.601 63.100 0.132 0.000 0.795 56 P CB -0.091 31.670 31.700 0.101 0.000 0.775 57 K N -0.945 119.527 120.400 0.119 0.000 2.288 57 K HA 0.014 4.345 4.320 0.018 0.000 0.201 57 K C 1.721 178.470 176.600 0.248 0.000 1.048 57 K CA 0.882 57.251 56.287 0.137 0.000 0.956 57 K CB -0.291 32.295 32.500 0.144 0.000 0.746 57 K HN 0.224 nan 8.250 nan 0.000 0.461 58 L N -0.800 120.579 121.223 0.260 0.000 2.354 58 L HA 0.172 4.523 4.340 0.018 0.000 0.212 58 L C 1.079 178.168 176.870 0.364 0.000 1.091 58 L CA 0.141 55.158 54.840 0.294 0.000 0.828 58 L CB 0.316 42.473 42.059 0.164 0.000 0.973 58 L HN 0.277 nan 8.230 nan 0.000 0.461 59 G N -0.934 108.049 108.800 0.304 0.000 2.352 59 G HA2 0.042 4.013 3.960 0.018 0.000 0.283 59 G HA3 0.042 4.013 3.960 0.018 0.000 0.283 59 G C -1.194 173.624 174.900 -0.137 0.000 1.308 59 G CA -0.732 44.413 45.100 0.075 0.000 0.892 59 G HN -0.252 nan 8.290 nan 0.000 0.504 60 T N 3.145 117.468 114.554 -0.385 0.000 2.756 60 T HA 0.609 4.970 4.350 0.018 0.000 0.290 60 T C -2.570 171.750 174.700 -0.634 0.000 0.985 60 T CA -0.744 61.143 62.100 -0.355 0.000 0.955 60 T CB 1.681 70.408 68.868 -0.235 0.000 0.930 60 T HN 0.341 nan 8.240 nan 0.000 0.451 61 P HA 0.220 nan 4.420 nan 0.000 0.265 61 P C 1.122 178.220 177.300 -0.336 0.000 1.193 61 P CA 0.838 63.716 63.100 -0.371 0.000 0.765 61 P CB 0.394 32.139 31.700 0.076 0.000 0.823 62 G N 1.746 110.212 108.800 -0.556 0.000 2.199 62 G HA2 -0.290 3.681 3.960 0.018 0.000 0.254 62 G HA3 -0.290 3.681 3.960 0.018 0.000 0.254 62 G C 0.949 175.371 174.900 -0.797 0.000 0.982 62 G CA 0.904 45.501 45.100 -0.838 0.000 0.632 62 G HN 0.627 nan 8.290 nan 0.000 0.529 63 K N -0.065 119.953 120.400 -0.637 0.000 2.431 63 K HA 0.261 4.592 4.320 0.018 0.000 0.213 63 K C 1.648 177.969 176.600 -0.465 0.000 1.258 63 K CA 1.100 57.107 56.287 -0.466 0.000 0.845 63 K CB -0.130 32.177 32.500 -0.321 0.000 1.498 63 K HN 0.038 nan 8.250 nan 0.000 0.451 64 D N -0.244 119.822 120.400 -0.557 0.000 2.249 64 D HA 0.105 4.756 4.640 0.018 0.000 0.205 64 D C 0.020 176.155 176.300 -0.274 0.000 0.962 64 D CA 0.855 54.611 54.000 -0.406 0.000 0.860 64 D CB 0.395 40.969 40.800 -0.377 0.000 0.955 64 D HN 0.238 nan 8.370 nan 0.000 0.505 65 F N -2.732 117.051 119.950 -0.278 0.000 2.770 65 F HA 0.465 5.003 4.527 0.018 0.000 0.313 65 F C -1.773 173.821 175.800 -0.344 0.000 1.154 65 F CA -2.073 55.775 58.000 -0.253 0.000 0.923 65 F CB 0.193 39.123 39.000 -0.116 0.000 1.301 65 F HN -0.323 nan 8.300 nan 0.000 0.449 66 W N 1.267 122.698 121.300 0.218 0.000 2.438 66 W HA 0.732 5.404 4.660 0.020 0.000 0.324 66 W C -0.991 175.618 176.519 0.150 0.000 1.119 66 W CA -1.084 56.338 57.345 0.129 0.000 1.221 66 W CB 1.872 31.370 29.460 0.064 0.000 1.253 66 W HN 0.384 nan 8.180 nan 0.000 0.555 67 V N 5.517 125.620 119.914 0.315 0.000 2.448 67 V HA 0.396 4.527 4.120 0.018 0.000 0.295 67 V C -0.275 175.848 176.094 0.048 0.000 1.025 67 V CA -0.908 61.354 62.300 -0.063 0.000 0.859 67 V CB 1.192 32.591 31.823 -0.706 0.000 0.988 67 V HN 0.263 nan 8.190 nan 0.000 0.431 68 I N 3.477 124.093 120.570 0.075 0.000 2.466 68 I HA 0.286 4.467 4.170 0.018 0.000 0.279 68 I C 0.353 176.627 176.117 0.261 0.000 1.033 68 I CA -0.085 61.348 61.300 0.222 0.000 1.123 68 I CB 1.442 39.567 38.000 0.208 0.000 1.237 68 I HN 0.502 nan 8.210 nan 0.000 0.460 69 T N 7.674 122.447 114.554 0.365 0.000 2.794 69 T HA 0.467 4.828 4.350 0.018 0.000 0.296 69 T C -0.280 174.540 174.700 0.200 0.000 0.949 69 T CA 0.070 62.338 62.100 0.280 0.000 1.101 69 T CB 0.103 69.213 68.868 0.403 0.000 0.905 69 T HN 0.387 nan 8.240 nan 0.000 0.516 70 F N 0.653 120.576 119.950 -0.045 0.000 2.551 70 F HA 0.707 5.246 4.527 0.021 0.000 0.316 70 F C -0.088 175.598 175.800 -0.190 0.000 1.089 70 F CA -1.175 56.764 58.000 -0.103 0.000 0.915 70 F CB 1.198 40.151 39.000 -0.077 0.000 1.186 70 F HN 0.358 nan 8.300 nan 0.000 0.456 71 T N 3.404 117.861 114.554 -0.161 0.000 2.817 71 T HA 0.331 4.692 4.350 0.018 0.000 0.293 71 T C 0.299 174.896 174.700 -0.170 0.000 0.964 71 T CA -0.442 61.452 62.100 -0.343 0.000 1.085 71 T CB 0.199 68.879 68.868 -0.312 0.000 0.921 71 T HN 0.624 nan 8.240 nan 0.000 0.502 72 F N 2.111 121.859 119.950 -0.336 0.000 2.727 72 F HA 0.451 4.991 4.527 0.021 0.000 0.302 72 F C 0.458 175.984 175.800 -0.456 0.000 1.097 72 F CA -1.073 56.721 58.000 -0.342 0.000 1.330 72 F CB -0.091 38.623 39.000 -0.477 0.000 1.084 72 F HN 0.372 nan 8.300 nan 0.000 0.578 73 D N 4.037 124.152 120.400 -0.475 0.000 2.339 73 D HA 0.173 4.824 4.640 0.018 0.000 0.241 73 D C -1.667 174.606 176.300 -0.045 0.000 1.183 73 D CA -2.643 51.219 54.000 -0.230 0.000 0.859 73 D CB 1.551 42.307 40.800 -0.073 0.000 1.067 73 D HN 0.003 nan 8.370 nan 0.000 0.484 74 P HA -0.056 nan 4.420 nan 0.000 0.234 74 P C 0.593 177.926 177.300 0.055 0.000 1.167 74 P CA 0.584 63.700 63.100 0.028 0.000 0.763 74 P CB 0.350 32.086 31.700 0.060 0.000 0.835 75 K N -0.638 119.817 120.400 0.091 0.000 2.400 75 K HA 0.043 4.374 4.320 0.018 0.000 0.194 75 K C 0.205 176.851 176.600 0.076 0.000 1.033 75 K CA 0.067 56.408 56.287 0.090 0.000 1.021 75 K CB -0.076 32.492 32.500 0.113 0.000 0.808 75 K HN 0.141 nan 8.250 nan 0.000 0.505 76 D N 2.360 122.794 120.400 0.055 0.000 2.390 76 D HA 0.000 4.651 4.640 0.018 0.000 0.249 76 D C 0.425 176.734 176.300 0.015 0.000 1.144 76 D CA 0.473 54.495 54.000 0.036 0.000 0.880 76 D CB 1.190 41.977 40.800 -0.022 0.000 1.182 76 D HN 0.153 nan 8.370 nan 0.000 0.451 77 T N -0.967 113.599 114.554 0.021 0.000 2.922 77 T HA 0.375 4.736 4.350 0.018 0.000 0.281 77 T C 1.779 176.478 174.700 -0.001 0.000 1.005 77 T CA -0.869 61.238 62.100 0.012 0.000 0.982 77 T CB 0.603 69.485 68.868 0.023 0.000 1.158 77 T HN 0.211 nan 8.240 nan 0.000 0.566 78 L N 0.068 121.291 121.223 -0.001 0.000 2.042 78 L HA -0.091 4.260 4.340 0.018 0.000 0.210 78 L C 3.021 179.882 176.870 -0.015 0.000 1.076 78 L CA 1.966 56.802 54.840 -0.007 0.000 0.749 78 L CB -0.662 41.398 42.059 0.002 0.000 0.893 78 L HN 0.903 nan 8.230 nan 0.000 0.432 79 E N 0.396 120.593 120.200 -0.005 0.000 2.058 79 E HA -0.273 4.088 4.350 0.018 0.000 0.194 79 E C 1.670 178.263 176.600 -0.012 0.000 0.997 79 E CA 1.749 58.145 56.400 -0.007 0.000 0.801 79 E CB 0.057 29.762 29.700 0.008 0.000 0.746 79 E HN 0.460 nan 8.360 nan 0.000 0.450 80 D N 0.667 121.063 120.400 -0.008 0.000 2.097 80 D HA -0.175 4.476 4.640 0.018 0.000 0.195 80 D C 2.217 178.504 176.300 -0.022 0.000 0.989 80 D CA 1.736 55.717 54.000 -0.032 0.000 0.827 80 D CB -0.325 40.453 40.800 -0.037 0.000 0.966 80 D HN 0.519 nan 8.370 nan 0.000 0.456 81 I N -0.823 119.734 120.570 -0.022 0.000 2.439 81 I HA -0.095 4.086 4.170 0.018 0.000 0.251 81 I C 2.333 178.466 176.117 0.028 0.000 1.139 81 I CA 0.939 62.239 61.300 -0.001 0.000 1.438 81 I CB -0.243 37.739 38.000 -0.029 0.000 1.085 81 I HN -0.184 nan 8.210 nan 0.000 0.427 82 K N 1.711 122.092 120.400 -0.033 0.000 2.057 82 K HA -0.198 4.133 4.320 0.018 0.000 0.207 82 K C 2.537 179.110 176.600 -0.045 0.000 1.049 82 K CA 1.331 57.567 56.287 -0.085 0.000 0.931 82 K CB -0.170 32.260 32.500 -0.115 0.000 0.714 82 K HN 0.277 nan 8.250 nan 0.000 0.440 83 R N -0.332 120.156 120.500 -0.020 0.000 2.083 83 R HA -0.179 4.172 4.340 0.018 0.000 0.237 83 R C 2.217 178.517 176.300 -0.001 0.000 1.137 83 R CA 1.815 57.900 56.100 -0.026 0.000 0.951 83 R CB -0.405 29.877 30.300 -0.031 0.000 0.851 83 R HN 0.265 nan 8.270 nan 0.000 0.434 84 F N 1.676 121.582 119.950 -0.074 0.000 2.134 84 F HA -0.252 4.288 4.527 0.022 0.000 0.299 84 F C 2.670 178.494 175.800 0.041 0.000 1.097 84 F CA 2.023 60.025 58.000 0.003 0.000 1.264 84 F CB -0.315 38.680 39.000 -0.008 0.000 1.001 84 F HN 0.128 nan 8.300 nan 0.000 0.479 85 Q N 0.565 120.470 119.800 0.175 0.000 2.061 85 Q HA -0.252 4.099 4.340 0.018 0.000 0.204 85 Q C 2.187 178.142 176.000 -0.075 0.000 0.984 85 Q CA 1.940 57.770 55.803 0.046 0.000 0.846 85 Q CB -0.179 28.554 28.738 -0.009 0.000 0.902 85 Q HN 0.432 nan 8.270 nan 0.000 0.421 86 K N 0.254 120.599 120.400 -0.093 0.000 2.097 86 K HA -0.180 4.151 4.320 0.018 0.000 0.205 86 K C 2.060 178.546 176.600 -0.189 0.000 1.050 86 K CA 1.294 57.510 56.287 -0.119 0.000 0.938 86 K CB -0.109 32.331 32.500 -0.100 0.000 0.718 86 K HN 0.324 nan 8.250 nan 0.000 0.442 87 E N 0.144 120.182 120.200 -0.269 0.000 2.097 87 E HA -0.212 4.149 4.350 0.018 0.000 0.196 87 E C 0.876 177.106 176.600 -0.617 0.000 1.000 87 E CA 1.450 57.562 56.400 -0.480 0.000 0.804 87 E CB 0.027 29.329 29.700 -0.662 0.000 0.740 87 E HN 0.365 nan 8.360 nan 0.000 0.454 88 Y N -1.070 118.997 120.300 -0.389 0.000 2.485 88 Y HA 0.303 4.865 4.550 0.020 0.000 0.260 88 Y C 1.222 176.938 175.900 -0.306 0.000 1.173 88 Y CA 0.285 58.162 58.100 -0.372 0.000 1.252 88 Y CB 1.190 39.353 38.460 -0.496 0.000 1.123 88 Y HN 0.209 nan 8.280 nan 0.000 0.524 89 G N 1.262 109.968 108.800 -0.157 0.000 2.198 89 G HA2 -0.326 3.645 3.960 0.018 0.000 0.260 89 G HA3 -0.326 3.645 3.960 0.018 0.000 0.260 89 G C 0.122 174.923 174.900 -0.165 0.000 1.025 89 G CA 0.069 45.089 45.100 -0.133 0.000 0.769 89 G HN 0.366 nan 8.290 nan 0.000 0.507 90 I N 1.395 121.823 120.570 -0.237 0.000 2.588 90 I HA 0.082 4.263 4.170 0.018 0.000 0.283 90 I C 1.887 177.935 176.117 -0.115 0.000 1.119 90 I CA 0.342 61.428 61.300 -0.357 0.000 1.419 90 I CB 0.699 38.355 38.000 -0.574 0.000 1.394 90 I HN 0.405 nan 8.210 nan 0.000 0.562 91 D N 4.798 125.182 120.400 -0.026 0.000 2.144 91 D HA -0.146 4.505 4.640 0.018 0.000 0.200 91 D C 1.358 177.766 176.300 0.180 0.000 0.978 91 D CA 1.301 55.352 54.000 0.085 0.000 0.833 91 D CB 0.205 41.072 40.800 0.111 0.000 0.961 91 D HN 0.872 nan 8.370 nan 0.000 0.470 92 G N 1.677 110.610 108.800 0.222 0.000 2.213 92 G HA2 -0.326 3.645 3.960 0.018 0.000 0.236 92 G HA3 -0.326 3.645 3.960 0.018 0.000 0.236 92 G C 1.135 176.243 174.900 0.347 0.000 0.991 92 G CA 0.831 46.144 45.100 0.355 0.000 0.629 92 G HN 0.621 nan 8.290 nan 0.000 0.517 93 K N -0.559 119.994 120.400 0.255 0.000 2.267 93 K HA 0.425 4.756 4.320 0.018 0.000 0.213 93 K C 2.453 179.260 176.600 0.345 0.000 1.060 93 K CA 0.879 57.291 56.287 0.209 0.000 0.935 93 K CB -0.653 31.911 32.500 0.106 0.000 1.096 93 K HN 0.450 nan 8.250 nan 0.000 0.468 94 G N 0.818 109.809 108.800 0.319 0.000 2.403 94 G HA2 -0.174 3.797 3.960 0.018 0.000 0.216 94 G HA3 -0.174 3.797 3.960 0.018 0.000 0.216 94 G C -0.170 175.014 174.900 0.474 0.000 1.154 94 G CA 0.153 45.454 45.100 0.335 0.000 0.784 94 G HN 0.395 nan 8.290 nan 0.000 0.538 95 W N 2.335 123.773 121.300 0.230 0.000 2.318 95 W HA 0.642 5.313 4.660 0.018 0.000 0.315 95 W C -0.676 175.976 176.519 0.221 0.000 1.033 95 W CA -1.841 55.646 57.345 0.236 0.000 1.275 95 W CB 0.548 30.123 29.460 0.191 0.000 1.250 95 W HN -0.180 nan 8.180 nan 0.000 0.421 96 K N 3.800 124.578 120.400 0.630 0.000 2.118 96 K HA 0.626 4.957 4.320 0.018 0.000 0.254 96 K C -0.938 175.931 176.600 0.448 0.000 0.961 96 K CA -1.016 55.530 56.287 0.431 0.000 0.876 96 K CB 2.480 35.152 32.500 0.288 0.000 1.077 96 K HN 0.080 nan 8.250 nan 0.000 0.440 97 V N 2.648 122.742 119.914 0.301 0.000 2.409 97 V HA 0.382 4.513 4.120 0.018 0.000 0.291 97 V C -0.318 175.876 176.094 0.167 0.000 1.020 97 V CA -0.775 61.659 62.300 0.224 0.000 0.848 97 V CB 1.273 33.209 31.823 0.188 0.000 0.990 97 V HN 0.635 nan 8.190 nan 0.000 0.430 98 V N 2.756 122.760 119.914 0.150 0.000 3.130 98 V HA 0.853 4.984 4.120 0.018 0.000 0.310 98 V C -0.823 175.308 176.094 0.062 0.000 1.158 98 V CA -1.018 61.355 62.300 0.123 0.000 1.029 98 V CB 2.238 34.156 31.823 0.159 0.000 1.057 98 V HN 0.938 nan 8.190 nan 0.000 0.436 99 K N 2.261 122.667 120.400 0.010 0.000 2.340 99 K HA 0.941 5.272 4.320 0.018 0.000 0.244 99 K C -0.358 176.196 176.600 -0.077 0.000 0.973 99 K CA -0.432 55.844 56.287 -0.017 0.000 0.828 99 K CB 2.307 34.787 32.500 -0.033 0.000 1.226 99 K HN 1.317 nan 8.250 nan 0.000 0.437 100 A N 1.557 124.322 122.820 -0.091 0.000 2.388 100 A HA 0.134 4.465 4.320 0.018 0.000 0.257 100 A C 0.919 178.429 177.584 -0.125 0.000 1.095 100 A CA -0.345 51.602 52.037 -0.150 0.000 0.791 100 A CB 0.850 19.750 19.000 -0.167 0.000 1.029 100 A HN 0.942 nan 8.150 nan 0.000 0.489 101 K N 1.148 121.466 120.400 -0.136 0.000 2.026 101 K HA -0.083 4.248 4.320 0.018 0.000 0.208 101 K C 0.983 177.538 176.600 -0.074 0.000 1.048 101 K CA 2.321 58.549 56.287 -0.099 0.000 0.929 101 K CB -0.217 32.221 32.500 -0.103 0.000 0.713 101 K HN 0.915 nan 8.250 nan 0.000 0.439 102 T N -3.733 110.772 114.554 -0.081 0.000 2.888 102 T HA 0.307 4.668 4.350 0.018 0.000 0.288 102 T C 0.960 175.604 174.700 -0.094 0.000 1.063 102 T CA -0.226 61.837 62.100 -0.061 0.000 1.010 102 T CB 1.228 70.076 68.868 -0.034 0.000 1.214 102 T HN 0.118 nan 8.240 nan 0.000 0.533 103 S N -0.519 115.140 115.700 -0.068 0.000 2.419 103 S HA -0.158 4.323 4.470 0.018 0.000 0.233 103 S C 1.696 176.250 174.600 -0.077 0.000 1.016 103 S CA 1.356 59.479 58.200 -0.129 0.000 0.974 103 S CB -0.784 62.461 63.200 0.075 0.000 0.786 103 S HN 0.857 nan 8.310 nan 0.000 0.492 104 E N 1.475 121.680 120.200 0.009 0.000 2.072 104 E HA -0.193 4.168 4.350 0.018 0.000 0.191 104 E C 1.332 177.923 176.600 -0.015 0.000 0.985 104 E CA 1.419 57.845 56.400 0.044 0.000 0.801 104 E CB -0.212 29.508 29.700 0.033 0.000 0.750 104 E HN 0.532 nan 8.360 nan 0.000 0.452 105 D N 0.705 121.061 120.400 -0.074 0.000 2.117 105 D HA -0.174 4.477 4.640 0.018 0.000 0.197 105 D C 2.089 178.298 176.300 -0.151 0.000 0.987 105 D CA 0.792 54.723 54.000 -0.114 0.000 0.829 105 D CB -0.171 40.543 40.800 -0.143 0.000 0.961 105 D HN 0.217 nan 8.370 nan 0.000 0.460 106 L N 0.265 121.358 121.223 -0.216 0.000 1.994 106 L HA -0.140 4.211 4.340 0.018 0.000 0.208 106 L C 2.032 178.780 176.870 -0.203 0.000 1.071 106 L CA 1.604 56.267 54.840 -0.295 0.000 0.745 106 L CB -0.780 40.974 42.059 -0.508 0.000 0.892 106 L HN -0.133 nan 8.230 nan 0.000 0.431 107 F N -0.216 119.762 119.950 0.046 0.000 2.325 107 F HA -0.040 4.488 4.527 0.003 0.000 0.299 107 F C 2.440 178.257 175.800 0.027 0.000 1.090 107 F CA 0.999 59.030 58.000 0.053 0.000 1.392 107 F CB -0.799 38.225 39.000 0.040 0.000 1.053 107 F HN 0.058 nan 8.300 nan 0.000 0.521 108 K N 0.311 120.779 120.400 0.114 0.000 2.057 108 K HA -0.170 4.161 4.320 0.018 0.000 0.207 108 K C 2.035 178.649 176.600 0.025 0.000 1.049 108 K CA 0.995 57.315 56.287 0.055 0.000 0.931 108 K CB -0.450 32.055 32.500 0.008 0.000 0.714 108 K HN 0.141 nan 8.250 nan 0.000 0.440 109 L N 0.873 122.074 121.223 -0.037 0.000 2.027 109 L HA -0.092 4.259 4.340 0.018 0.000 0.206 109 L C 1.728 178.599 176.870 0.002 0.000 1.074 109 L CA 1.644 56.420 54.840 -0.106 0.000 0.745 109 L CB -0.452 41.421 42.059 -0.310 0.000 0.898 109 L HN 0.204 nan 8.230 nan 0.000 0.433 110 L N -0.636 120.647 121.223 0.101 0.000 2.093 110 L HA -0.199 4.152 4.340 0.018 0.000 0.208 110 L C 2.288 179.298 176.870 0.234 0.000 1.085 110 L CA 1.560 56.543 54.840 0.238 0.000 0.755 110 L CB -0.790 41.499 42.059 0.382 0.000 0.904 110 L HN 0.355 nan 8.230 nan 0.000 0.435 111 D N 0.275 120.785 120.400 0.184 0.000 2.123 111 D HA -0.193 4.458 4.640 0.018 0.000 0.196 111 D C 2.172 178.545 176.300 0.121 0.000 0.992 111 D CA 1.398 55.480 54.000 0.136 0.000 0.833 111 D CB 0.155 41.019 40.800 0.107 0.000 0.954 111 D HN 0.249 nan 8.370 nan 0.000 0.455 112 A N 0.441 123.324 122.820 0.105 0.000 1.933 112 A HA -0.079 4.252 4.320 0.018 0.000 0.218 112 A C 2.219 179.893 177.584 0.149 0.000 1.175 112 A CA 1.500 53.596 52.037 0.098 0.000 0.628 112 A CB -0.896 18.140 19.000 0.059 0.000 0.814 112 A HN 0.564 nan 8.150 nan 0.000 0.444 113 I N -5.178 115.509 120.570 0.196 0.000 3.861 113 I HA 0.205 4.386 4.170 0.018 0.000 0.329 113 I C -0.705 175.601 176.117 0.316 0.000 1.321 113 I CA 0.050 61.544 61.300 0.324 0.000 1.126 113 I CB -0.109 38.091 38.000 0.335 0.000 1.018 113 I HN 0.009 nan 8.210 nan 0.000 0.407 114 D N 1.607 122.135 120.400 0.214 0.000 2.723 114 D HA -0.271 4.380 4.640 0.018 0.000 0.236 114 D C -0.529 175.862 176.300 0.152 0.000 1.138 114 D CA 1.021 55.097 54.000 0.128 0.000 0.676 114 D CB -1.426 39.397 40.800 0.037 0.000 1.069 114 D HN 0.535 nan 8.370 nan 0.000 0.430 115 F N 1.390 121.384 119.950 0.072 0.000 2.415 115 F HA 0.423 4.956 4.527 0.010 0.000 0.348 115 F C 0.595 176.418 175.800 0.040 0.000 1.119 115 F CA -0.791 57.247 58.000 0.063 0.000 1.069 115 F CB 0.833 39.895 39.000 0.103 0.000 1.124 115 F HN -0.062 nan 8.300 nan 0.000 0.472 116 R N 5.842 126.172 120.500 -0.284 0.000 2.673 116 R HA 0.688 5.039 4.340 0.018 0.000 0.281 116 R C -2.004 174.129 176.300 -0.279 0.000 0.991 116 R CA -0.708 55.284 56.100 -0.180 0.000 0.896 116 R CB 1.746 31.948 30.300 -0.164 0.000 1.201 116 R HN 0.590 nan 8.270 nan 0.000 0.457 117 F N 1.115 120.920 119.950 -0.241 0.000 2.631 117 F HA 0.769 5.307 4.527 0.018 0.000 0.328 117 F C -0.667 175.097 175.800 -0.061 0.000 1.067 117 F CA -1.509 56.372 58.000 -0.197 0.000 0.969 117 F CB 1.996 40.823 39.000 -0.288 0.000 1.332 117 F HN 0.633 nan 8.300 nan 0.000 0.490 118 M N 0.483 120.222 119.600 0.231 0.000 2.644 118 M HA 0.503 4.995 4.480 0.018 0.000 0.273 118 M C -1.133 175.427 176.300 0.434 0.000 1.253 118 M CA -0.754 54.658 55.300 0.187 0.000 0.852 118 M CB 2.053 34.686 32.600 0.055 0.000 1.708 118 M HN 0.795 nan 8.290 nan 0.000 0.471 119 T N -0.087 114.676 114.554 0.349 0.000 2.918 119 T HA 0.681 5.043 4.350 0.018 0.000 0.302 119 T C 0.041 174.847 174.700 0.178 0.000 1.045 119 T CA -0.151 62.130 62.100 0.302 0.000 1.114 119 T CB 0.866 69.845 68.868 0.185 0.000 0.965 119 T HN 1.013 nan 8.240 nan 0.000 0.540 120 A N 2.102 124.995 122.820 0.122 0.000 2.745 120 A HA 0.749 5.080 4.320 0.018 0.000 0.301 120 A C 0.973 178.580 177.584 0.039 0.000 1.188 120 A CA -0.103 51.985 52.037 0.085 0.000 0.746 120 A CB 0.099 19.166 19.000 0.113 0.000 1.207 120 A HN 2.019 nan 8.150 nan 0.000 0.432 121 G N 2.478 111.292 108.800 0.022 0.000 2.602 121 G HA2 -0.412 3.559 3.960 0.018 0.000 0.310 121 G HA3 -0.412 3.559 3.960 0.018 0.000 0.310 121 G C 0.888 175.766 174.900 -0.038 0.000 1.183 121 G CA 1.143 46.243 45.100 0.000 0.000 0.979 121 G HN 0.994 nan 8.290 nan 0.000 0.545 122 N N 1.853 120.522 118.700 -0.051 0.000 2.280 122 N HA 0.322 5.073 4.740 0.018 0.000 0.192 122 N C 0.189 175.590 175.510 -0.183 0.000 1.109 122 N CA 1.002 53.990 53.050 -0.103 0.000 0.855 122 N CB 0.181 38.630 38.487 -0.064 0.000 0.974 122 N HN 0.762 nan 8.380 nan 0.000 0.482 123 D N -1.973 118.340 120.400 -0.146 0.000 2.650 123 D HA 0.326 4.978 4.640 0.018 0.000 0.255 123 D C -0.874 175.269 176.300 -0.261 0.000 1.135 123 D CA -0.633 53.277 54.000 -0.149 0.000 1.099 123 D CB 0.482 41.377 40.800 0.158 0.000 1.273 123 D HN -0.225 nan 8.370 nan 0.000 0.628 124 F N -0.815 119.251 119.950 0.194 0.000 2.522 124 F HA 0.498 5.040 4.527 0.026 0.000 0.324 124 F C -0.033 175.997 175.800 0.384 0.000 1.077 124 F CA -1.145 56.996 58.000 0.236 0.000 0.944 124 F CB 1.505 40.566 39.000 0.101 0.000 1.175 124 F HN 0.171 nan 8.300 nan 0.000 0.468 125 I N 2.656 123.531 120.570 0.509 0.000 2.353 125 I HA 0.380 4.562 4.170 0.018 0.000 0.293 125 I C -0.809 175.495 176.117 0.312 0.000 0.992 125 I CA -0.313 61.167 61.300 0.301 0.000 1.268 125 I CB 0.958 39.055 38.000 0.162 0.000 1.387 125 I HN 0.766 nan 8.210 nan 0.000 0.478 126 H N 5.560 124.717 119.070 0.145 0.000 3.042 126 H HA 0.578 5.144 4.556 0.017 0.000 0.346 126 H C -2.992 172.301 175.328 -0.059 0.000 1.294 126 H CA -1.841 54.181 56.048 -0.043 0.000 1.141 126 H CB 0.642 30.435 29.762 0.052 0.000 1.872 126 H HN 0.205 nan 8.280 nan 0.000 0.541 127 P HA 0.157 nan 4.420 nan 0.000 0.274 127 P C -0.766 176.708 177.300 0.290 0.000 1.237 127 P CA -0.545 62.541 63.100 -0.023 0.000 0.793 127 P CB 0.676 32.336 31.700 -0.067 0.000 0.977 128 N N 0.604 119.473 118.700 0.281 0.000 2.462 128 N HA 0.363 5.115 4.740 0.018 0.000 0.242 128 N C -0.853 174.923 175.510 0.443 0.000 1.010 128 N CA -0.222 53.055 53.050 0.379 0.000 0.939 128 N CB 1.296 39.943 38.487 0.266 0.000 1.127 128 N HN 0.181 nan 8.380 nan 0.000 0.509 129 V N 2.486 122.647 119.914 0.412 0.000 2.932 129 V HA 0.498 4.629 4.120 0.018 0.000 0.307 129 V C -1.227 174.955 176.094 0.147 0.000 1.147 129 V CA -0.620 61.813 62.300 0.221 0.000 0.951 129 V CB 2.516 34.477 31.823 0.229 0.000 1.031 129 V HN 0.219 nan 8.190 nan 0.000 0.426 130 V N 6.084 125.980 119.914 -0.031 0.000 2.604 130 V HA 0.644 4.775 4.120 0.018 0.000 0.305 130 V C -0.509 175.482 176.094 -0.172 0.000 1.043 130 V CA -0.517 61.732 62.300 -0.085 0.000 0.888 130 V CB 2.093 33.803 31.823 -0.188 0.000 0.995 130 V HN 0.704 nan 8.190 nan 0.000 0.429 131 V N 4.862 124.699 119.914 -0.129 0.000 2.555 131 V HA 0.566 4.697 4.120 0.018 0.000 0.302 131 V C -0.397 175.538 176.094 -0.264 0.000 1.038 131 V CA -0.681 61.471 62.300 -0.245 0.000 0.887 131 V CB 2.023 33.751 31.823 -0.159 0.000 0.991 131 V HN 0.580 nan 8.190 nan 0.000 0.434 132 V N 5.930 125.632 119.914 -0.353 0.000 2.409 132 V HA 0.505 4.637 4.120 0.018 0.000 0.291 132 V C -0.228 175.716 176.094 -0.250 0.000 1.020 132 V CA -0.423 61.709 62.300 -0.279 0.000 0.848 132 V CB 1.435 33.071 31.823 -0.310 0.000 0.990 132 V HN 0.639 nan 8.190 nan 0.000 0.430 133 L N 3.645 124.769 121.223 -0.166 0.000 2.334 133 L HA 0.643 4.994 4.340 0.018 0.000 0.272 133 L C 0.825 177.642 176.870 -0.088 0.000 1.020 133 L CA -0.451 54.306 54.840 -0.139 0.000 0.812 133 L CB 1.984 43.990 42.059 -0.088 0.000 1.264 133 L HN 0.759 nan 8.230 nan 0.000 0.439 134 S N 0.914 116.556 115.700 -0.097 0.000 2.608 134 S HA 0.237 4.718 4.470 0.018 0.000 0.261 134 S C -1.944 172.666 174.600 0.017 0.000 1.314 134 S CA -0.924 57.249 58.200 -0.045 0.000 0.992 134 S CB 0.667 63.827 63.200 -0.066 0.000 0.935 134 S HN 0.459 nan 8.310 nan 0.000 0.564 135 P HA 0.013 nan 4.420 nan 0.000 0.228 135 P C 0.527 177.886 177.300 0.098 0.000 1.151 135 P CA 0.871 64.024 63.100 0.088 0.000 0.770 135 P CB 0.015 31.762 31.700 0.079 0.000 0.786 136 E N -0.881 119.379 120.200 0.099 0.000 2.465 136 E HA 0.203 4.564 4.350 0.018 0.000 0.195 136 E C 0.824 177.552 176.600 0.213 0.000 1.028 136 E CA -0.233 56.264 56.400 0.162 0.000 0.899 136 E CB -0.095 29.743 29.700 0.230 0.000 1.032 136 E HN 0.216 nan 8.360 nan 0.000 0.468 137 L N -0.200 121.084 121.223 0.102 0.000 4.613 137 L HA -0.250 4.101 4.340 0.018 0.000 0.409 137 L C 0.585 177.403 176.870 -0.086 0.000 1.100 137 L CA 0.368 55.245 54.840 0.061 0.000 1.029 137 L CB -1.734 40.400 42.059 0.126 0.000 2.137 137 L HN 0.201 nan 8.230 nan 0.000 0.713 138 Q N 1.300 120.909 119.800 -0.319 0.000 2.286 138 Q HA 0.489 4.840 4.340 0.018 0.000 0.257 138 Q C 0.187 175.951 176.000 -0.394 0.000 0.941 138 Q CA -0.463 54.905 55.803 -0.725 0.000 0.912 138 Q CB 1.001 29.190 28.738 -0.914 0.000 1.192 138 Q HN 0.331 nan 8.270 nan 0.000 0.410 139 I N 4.939 125.293 120.570 -0.360 0.000 2.505 139 I HA -0.055 4.126 4.170 0.018 0.000 0.287 139 I C 0.909 176.843 176.117 -0.305 0.000 1.104 139 I CA 0.175 61.282 61.300 -0.320 0.000 1.387 139 I CB 0.461 38.282 38.000 -0.297 0.000 1.404 139 I HN 0.583 nan 8.210 nan 0.000 0.528 140 K N 3.129 123.349 120.400 -0.300 0.000 2.399 140 K HA 0.261 4.592 4.320 0.018 0.000 0.196 140 K C -0.224 176.234 176.600 -0.237 0.000 1.103 140 K CA 0.338 56.486 56.287 -0.231 0.000 0.986 140 K CB 0.441 32.831 32.500 -0.183 0.000 0.952 140 K HN 0.540 nan 8.250 nan 0.000 0.541 141 D N -1.220 118.974 120.400 -0.343 0.000 2.663 141 D HA 0.244 4.895 4.640 0.018 0.000 0.233 141 D C -1.698 174.313 176.300 -0.481 0.000 1.240 141 D CA -0.469 53.344 54.000 -0.311 0.000 0.774 141 D CB 1.035 41.675 40.800 -0.267 0.000 1.443 141 D HN -0.231 nan 8.370 nan 0.000 0.441 142 Y N 0.889 121.054 120.300 -0.225 0.000 2.393 142 Y HA 0.609 5.166 4.550 0.012 0.000 0.341 142 Y C 0.008 175.634 175.900 -0.457 0.000 0.988 142 Y CA -0.676 57.198 58.100 -0.377 0.000 1.078 142 Y CB 1.750 39.987 38.460 -0.371 0.000 1.203 142 Y HN 0.178 nan 8.280 nan 0.000 0.453 143 I N 4.485 124.805 120.570 -0.417 0.000 2.411 143 I HA 0.294 4.475 4.170 0.018 0.000 0.284 143 I C -1.167 174.796 176.117 -0.257 0.000 1.012 143 I CA -0.703 60.383 61.300 -0.357 0.000 1.119 143 I CB 0.774 38.396 38.000 -0.630 0.000 1.261 143 I HN 0.501 nan 8.210 nan 0.000 0.448 144 Y N 3.933 124.314 120.300 0.135 0.000 2.403 144 Y HA 0.795 5.354 4.550 0.015 0.000 0.323 144 Y C 1.048 177.111 175.900 0.272 0.000 1.226 144 Y CA 0.018 58.233 58.100 0.192 0.000 1.235 144 Y CB 1.613 40.136 38.460 0.105 0.000 1.248 144 Y HN 0.754 nan 8.280 nan 0.000 0.489 145 G N -0.358 108.697 108.800 0.425 0.000 2.582 145 G HA2 -0.047 3.924 3.960 0.018 0.000 0.222 145 G HA3 -0.047 3.924 3.960 0.018 0.000 0.222 145 G C -0.234 174.736 174.900 0.116 0.000 1.311 145 G CA -0.204 45.042 45.100 0.244 0.000 0.915 145 G HN 1.413 nan 8.290 nan 0.000 0.528 146 V N -3.889 115.950 119.914 -0.124 0.000 3.398 146 V HA 0.491 4.622 4.120 0.018 0.000 0.298 146 V C 0.285 176.062 176.094 -0.528 0.000 1.496 146 V CA 0.664 62.747 62.300 -0.362 0.000 1.044 146 V CB 0.744 32.502 31.823 -0.107 0.000 0.880 146 V HN 0.615 nan 8.190 nan 0.000 0.443 147 N N 1.632 120.108 118.700 -0.374 0.000 2.918 147 N HA 0.374 5.125 4.740 0.018 0.000 0.270 147 N C -1.323 174.164 175.510 -0.037 0.000 1.536 147 N CA -0.211 52.730 53.050 -0.180 0.000 0.877 147 N CB 0.640 39.101 38.487 -0.043 0.000 1.190 147 N HN 0.413 nan 8.380 nan 0.000 0.492 148 Y N 1.099 121.490 120.300 0.151 0.000 2.346 148 Y HA 0.129 4.690 4.550 0.018 0.000 0.330 148 Y C 1.206 177.216 175.900 0.184 0.000 1.178 148 Y CA -1.078 57.157 58.100 0.225 0.000 1.331 148 Y CB 0.354 39.004 38.460 0.318 0.000 1.253 148 Y HN 0.377 nan 8.280 nan 0.000 0.529 149 N N 0.209 119.149 118.700 0.399 0.000 2.430 149 N HA 0.167 4.918 4.740 0.018 0.000 0.298 149 N C 0.304 176.020 175.510 0.342 0.000 1.130 149 N CA -0.807 52.419 53.050 0.294 0.000 0.894 149 N CB 0.688 39.300 38.487 0.209 0.000 1.209 149 N HN 0.584 nan 8.380 nan 0.000 0.503 150 Y N 1.280 121.669 120.300 0.149 0.000 2.145 150 Y HA -0.124 4.437 4.550 0.019 0.000 0.286 150 Y C 1.667 177.652 175.900 0.142 0.000 1.145 150 Y CA 1.449 59.623 58.100 0.122 0.000 1.148 150 Y CB -0.298 38.202 38.460 0.066 0.000 0.981 150 Y HN 0.626 nan 8.280 nan 0.000 0.507 151 L N 1.476 122.724 121.223 0.042 0.000 2.042 151 L HA -0.223 4.128 4.340 0.018 0.000 0.210 151 L C 2.521 179.326 176.870 -0.109 0.000 1.076 151 L CA 2.493 57.274 54.840 -0.097 0.000 0.749 151 L CB -1.116 40.961 42.059 0.030 0.000 0.893 151 L HN 0.584 nan 8.230 nan 0.000 0.432 152 E N -1.831 118.360 120.200 -0.015 0.000 2.110 152 E HA -0.282 4.079 4.350 0.018 0.000 0.193 152 E C 2.139 178.605 176.600 -0.223 0.000 0.988 152 E CA 1.607 57.952 56.400 -0.090 0.000 0.804 152 E CB -0.792 28.873 29.700 -0.058 0.000 0.745 152 E HN 0.469 nan 8.360 nan 0.000 0.458 153 F N 1.345 121.163 119.950 -0.219 0.000 2.163 153 F HA -0.088 4.451 4.527 0.019 0.000 0.297 153 F C 2.475 178.086 175.800 -0.314 0.000 1.094 153 F CA 0.843 58.675 58.000 -0.279 0.000 1.290 153 F CB -0.355 38.481 39.000 -0.273 0.000 1.017 153 F HN -0.133 nan 8.300 nan 0.000 0.483 154 V N 0.557 120.327 119.914 -0.239 0.000 2.282 154 V HA -0.352 3.779 4.120 0.018 0.000 0.249 154 V C 2.107 178.095 176.094 -0.177 0.000 1.057 154 V CA 2.163 64.297 62.300 -0.276 0.000 1.032 154 V CB -0.701 30.852 31.823 -0.450 0.000 0.645 154 V HN 0.333 nan 8.190 nan 0.000 0.447 155 N N 0.445 119.042 118.700 -0.172 0.000 2.166 155 N HA -0.121 4.630 4.740 0.018 0.000 0.186 155 N C 1.832 177.257 175.510 -0.142 0.000 1.019 155 N CA 1.693 54.664 53.050 -0.132 0.000 0.856 155 N CB -0.601 37.815 38.487 -0.119 0.000 0.993 155 N HN 0.515 nan 8.380 nan 0.000 0.426 156 A N 0.946 123.643 122.820 -0.205 0.000 1.898 156 A HA -0.012 4.319 4.320 0.018 0.000 0.216 156 A C 2.358 179.830 177.584 -0.187 0.000 1.181 156 A CA 0.853 52.748 52.037 -0.237 0.000 0.620 156 A CB -0.691 18.078 19.000 -0.385 0.000 0.819 156 A HN 0.206 nan 8.150 nan 0.000 0.442 157 L N -1.106 120.013 121.223 -0.172 0.000 2.093 157 L HA -0.158 4.194 4.340 0.018 0.000 0.208 157 L C 2.856 179.688 176.870 -0.065 0.000 1.085 157 L CA 1.178 55.944 54.840 -0.122 0.000 0.755 157 L CB -0.425 41.565 42.059 -0.116 0.000 0.904 157 L HN 0.352 nan 8.230 nan 0.000 0.435 158 R N -0.018 120.447 120.500 -0.058 0.000 2.083 158 R HA -0.162 4.189 4.340 0.018 0.000 0.237 158 R C 2.296 178.593 176.300 -0.005 0.000 1.137 158 R CA 1.293 57.382 56.100 -0.019 0.000 0.951 158 R CB -0.485 29.805 30.300 -0.017 0.000 0.851 158 R HN 0.308 nan 8.270 nan 0.000 0.434 159 L N 0.158 121.361 121.223 -0.034 0.000 2.042 159 L HA -0.190 4.161 4.340 0.018 0.000 0.210 159 L C 2.688 179.531 176.870 -0.045 0.000 1.076 159 L CA 1.287 56.107 54.840 -0.033 0.000 0.749 159 L CB -0.617 41.400 42.059 -0.070 0.000 0.893 159 L HN 0.277 nan 8.230 nan 0.000 0.432 160 A N 0.113 122.893 122.820 -0.068 0.000 1.972 160 A HA -0.178 4.153 4.320 0.018 0.000 0.219 160 A C 2.210 179.782 177.584 -0.020 0.000 1.169 160 A CA 1.371 53.370 52.037 -0.063 0.000 0.635 160 A CB -0.402 18.552 19.000 -0.076 0.000 0.810 160 A HN 0.398 nan 8.150 nan 0.000 0.446 161 R N -1.184 119.317 120.500 0.002 0.000 2.317 161 R HA 0.226 4.577 4.340 0.018 0.000 0.208 161 R C 1.000 177.330 176.300 0.051 0.000 0.914 161 R CA 0.450 56.566 56.100 0.028 0.000 1.060 161 R CB -0.129 30.192 30.300 0.034 0.000 1.015 161 R HN 0.642 nan 8.270 nan 0.000 0.498 162 G N 2.086 110.917 108.800 0.051 0.000 2.246 162 G HA2 -0.296 3.675 3.960 0.018 0.000 0.273 162 G HA3 -0.296 3.675 3.960 0.018 0.000 0.273 162 G C -0.301 174.731 174.900 0.220 0.000 1.055 162 G CA 0.371 45.528 45.100 0.095 0.000 0.851 162 G HN 0.422 nan 8.290 nan 0.000 0.500 163 E N -1.622 118.681 120.200 0.172 0.000 2.334 163 E HA 0.634 4.995 4.350 0.018 0.000 0.256 163 E C 1.120 177.803 176.600 0.140 0.000 0.958 163 E CA -0.744 55.747 56.400 0.152 0.000 0.821 163 E CB 1.124 30.869 29.700 0.075 0.000 1.269 163 E HN 1.262 nan 8.360 nan 0.000 0.413 164 G N 1.122 109.966 108.800 0.073 0.000 2.221 164 G HA2 -0.287 3.684 3.960 0.018 0.000 0.265 164 G HA3 -0.287 3.684 3.960 0.018 0.000 0.265 164 G C 0.180 175.216 174.900 0.227 0.000 1.041 164 G CA 1.309 46.467 45.100 0.095 0.000 0.807 164 G HN 0.778 nan 8.290 nan 0.000 0.502 165 H N -4.258 114.921 119.070 0.182 0.000 3.170 165 H HA 0.383 4.950 4.556 0.019 0.000 0.264 165 H C 1.560 176.828 175.328 -0.100 0.000 1.113 165 H CA 0.555 56.639 56.048 0.059 0.000 1.194 165 H CB -0.023 29.691 29.762 -0.080 0.000 1.553 165 H HN 0.403 nan 8.280 nan 0.000 0.538 166 H N 0.957 119.929 119.070 -0.164 0.000 2.555 166 H HA -0.035 4.533 4.556 0.019 0.000 0.269 166 H C 1.622 176.947 175.328 -0.005 0.000 0.988 166 H CA 1.111 57.101 56.048 -0.097 0.000 1.178 166 H CB 0.034 29.706 29.762 -0.150 0.000 1.373 166 H HN 0.687 nan 8.280 nan 0.000 0.588 167 H N -1.506 117.631 119.070 0.112 0.000 2.546 167 H HA -0.013 4.554 4.556 0.018 0.000 0.277 167 H C 0.101 175.510 175.328 0.136 0.000 1.004 167 H CA 0.790 56.900 56.048 0.103 0.000 1.231 167 H CB -0.166 29.646 29.762 0.083 0.000 1.382 167 H HN 0.461 nan 8.280 nan 0.000 0.580 168 H N 0.279 119.007 119.070 -0.571 0.000 2.865 168 H HA 0.161 4.729 4.556 0.019 0.000 0.372 168 H C 1.355 176.512 175.328 -0.285 0.000 1.173 168 H CA -0.583 55.216 56.048 -0.415 0.000 1.147 168 H CB 1.084 30.494 29.762 -0.586 0.000 1.805 168 H HN 0.203 nan 8.280 nan 0.000 0.553 169 H N 1.116 119.763 119.070 -0.705 0.000 2.547 169 H HA 0.063 4.630 4.556 0.019 0.000 0.272 169 H C -0.274 174.855 175.328 -0.332 0.000 0.989 169 H CA 0.423 56.183 56.048 -0.479 0.000 1.214 169 H CB 0.055 29.478 29.762 -0.564 0.000 1.389 169 H HN 0.534 nan 8.280 nan 0.000 0.577 170 H N 0.000 118.958 119.070 -0.187 0.000 2.539 170 H HA 0.000 4.568 4.556 0.020 0.000 0.296 170 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 170 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496