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 2ggv_1_B DATA FIRST_RESID 10 DATA SEQUENCE PKEYKKGDTT TGVYRIMTRG LLGSYQAGAG VMVEGVFHTL WATTKGAALM DATA SEQUENCE SGEGRLDPYW GSVKEDRLCY GGPWQLQHKW NGQDEVQMIV VEPGRNVKNV DATA SEQUENCE QTKPGVFKTP EGEIGAVTLD FPTGTSGSPI VDKNGDVIGL YGNGVIMPNG DATA SEQUENCE SYISAIVQGE RMDEPIPAG 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.329 177.300 0.048 0.000 1.155 10 P CA 0.000 63.135 63.100 0.058 0.000 0.800 10 P CB 0.000 31.738 31.700 0.063 0.000 0.726 11 K N 1.222 121.661 120.400 0.064 0.000 2.480 11 K HA 0.207 4.533 4.320 0.010 0.000 0.241 11 K C -0.159 176.423 176.600 -0.029 0.000 1.261 11 K CA -0.088 56.270 56.287 0.118 0.000 1.193 11 K CB 0.295 32.871 32.500 0.126 0.000 1.598 11 K HN 0.244 nan 8.250 nan 0.000 0.278 12 E N 0.668 120.708 120.200 -0.267 0.000 2.663 12 E HA 0.083 4.438 4.350 0.010 0.000 0.240 12 E C -0.710 175.637 176.600 -0.421 0.000 1.227 12 E CA -0.124 56.109 56.400 -0.279 0.000 1.528 12 E CB 0.200 29.745 29.700 -0.257 0.000 1.472 12 E HN 0.387 nan 8.360 nan 0.000 0.433 13 Y N 0.373 120.675 120.300 0.004 0.000 2.584 13 Y HA 0.193 4.749 4.550 0.010 0.000 0.254 13 Y C 0.410 176.316 175.900 0.011 0.000 1.177 13 Y CA -0.508 57.596 58.100 0.008 0.000 1.216 13 Y CB 0.332 38.796 38.460 0.007 0.000 1.172 13 Y HN -0.034 nan 8.280 nan 0.000 0.529 14 K N -0.277 120.182 120.400 0.098 0.000 2.395 14 K HA 0.434 4.760 4.320 0.010 0.000 0.247 14 K C -0.953 175.669 176.600 0.037 0.000 0.973 14 K CA -1.156 55.175 56.287 0.073 0.000 0.828 14 K CB 2.213 34.754 32.500 0.068 0.000 1.272 14 K HN -0.167 nan 8.250 nan 0.000 0.439 15 K N 1.116 121.539 120.400 0.038 0.000 2.368 15 K HA 0.140 4.465 4.320 0.010 0.000 0.282 15 K C 0.185 176.786 176.600 0.002 0.000 1.035 15 K CA -0.056 56.245 56.287 0.025 0.000 0.973 15 K CB 0.583 33.102 32.500 0.033 0.000 0.957 15 K HN 0.788 nan 8.250 nan 0.000 0.474 16 G N 2.195 110.982 108.800 -0.022 0.000 2.588 16 G HA2 -0.049 3.917 3.960 0.010 0.000 0.278 16 G HA3 -0.049 3.917 3.960 0.010 0.000 0.278 16 G C -0.635 174.238 174.900 -0.046 0.000 1.307 16 G CA -0.451 44.622 45.100 -0.045 0.000 1.016 16 G HN 0.782 nan 8.290 nan 0.000 0.503 17 D N -1.061 119.309 120.400 -0.050 0.000 2.458 17 D HA 0.179 4.825 4.640 0.010 0.000 0.243 17 D C 1.099 177.368 176.300 -0.053 0.000 1.146 17 D CA 0.465 54.449 54.000 -0.027 0.000 0.877 17 D CB 0.715 41.515 40.800 -0.001 0.000 1.176 17 D HN 0.322 nan 8.370 nan 0.000 0.461 18 T N -0.301 114.242 114.554 -0.018 0.000 3.380 18 T HA 0.174 4.530 4.350 0.010 0.000 0.289 18 T C 0.268 174.999 174.700 0.052 0.000 1.012 18 T CA -0.664 61.421 62.100 -0.025 0.000 0.944 18 T CB -0.499 68.354 68.868 -0.025 0.000 1.172 18 T HN 0.227 nan 8.240 nan 0.000 0.502 19 T N 3.802 118.420 114.554 0.106 0.000 2.905 19 T HA 0.112 4.468 4.350 0.010 0.000 0.299 19 T C 0.610 175.427 174.700 0.196 0.000 1.024 19 T CA 0.497 62.674 62.100 0.128 0.000 1.151 19 T CB 0.349 69.285 68.868 0.114 0.000 0.987 19 T HN 0.421 nan 8.240 nan 0.000 0.535 20 T N 3.500 118.132 114.554 0.130 0.000 2.934 20 T HA 0.470 4.825 4.350 0.010 0.000 0.306 20 T C 0.819 175.615 174.700 0.161 0.000 1.042 20 T CA 0.500 62.683 62.100 0.139 0.000 1.145 20 T CB 0.272 69.185 68.868 0.074 0.000 0.982 20 T HN 0.987 nan 8.240 nan 0.000 0.544 21 G N 1.172 110.103 108.800 0.220 0.000 2.343 21 G HA2 0.376 4.341 3.960 0.010 0.000 0.289 21 G HA3 0.376 4.341 3.960 0.010 0.000 0.289 21 G C -1.708 173.334 174.900 0.237 0.000 1.295 21 G CA -0.852 44.328 45.100 0.134 0.000 0.869 21 G HN 0.702 nan 8.290 nan 0.000 0.522 22 V N 0.382 120.335 119.914 0.065 0.000 2.435 22 V HA 0.719 4.845 4.120 0.010 0.000 0.290 22 V C -0.899 175.204 176.094 0.015 0.000 1.030 22 V CA -0.493 61.887 62.300 0.132 0.000 0.881 22 V CB 1.029 32.870 31.823 0.030 0.000 0.983 22 V HN 0.642 nan 8.190 nan 0.000 0.445 23 Y N 2.590 122.969 120.300 0.132 0.000 2.499 23 Y HA 0.611 5.166 4.550 0.009 0.000 0.347 23 Y C 0.484 176.442 175.900 0.096 0.000 0.987 23 Y CA -1.021 57.137 58.100 0.097 0.000 1.044 23 Y CB 2.097 40.612 38.460 0.093 0.000 1.245 23 Y HN 0.459 nan 8.280 nan 0.000 0.461 24 R N 2.702 123.297 120.500 0.157 0.000 2.349 24 R HA 0.515 4.861 4.340 0.010 0.000 0.299 24 R C -1.137 175.216 176.300 0.089 0.000 1.027 24 R CA -0.541 55.618 56.100 0.100 0.000 0.958 24 R CB 1.004 31.318 30.300 0.023 0.000 1.047 24 R HN 0.566 nan 8.270 nan 0.000 0.468 25 I N 4.358 124.974 120.570 0.077 0.000 2.312 25 I HA 0.234 4.409 4.170 0.010 0.000 0.290 25 I C -0.029 176.048 176.117 -0.067 0.000 1.008 25 I CA -0.345 60.960 61.300 0.007 0.000 1.226 25 I CB 1.038 39.076 38.000 0.064 0.000 1.371 25 I HN 0.314 nan 8.210 nan 0.000 0.468 26 M N 4.726 124.254 119.600 -0.119 0.000 2.537 26 M HA 0.522 5.008 4.480 0.010 0.000 0.324 26 M C -0.136 176.012 176.300 -0.253 0.000 1.187 26 M CA -0.383 54.805 55.300 -0.186 0.000 0.993 26 M CB 1.655 34.176 32.600 -0.132 0.000 1.666 26 M HN 0.481 nan 8.290 nan 0.000 0.461 27 T N 0.883 115.190 114.554 -0.412 0.000 2.843 27 T HA 0.546 4.901 4.350 0.010 0.000 0.302 27 T C -1.028 173.480 174.700 -0.321 0.000 1.232 27 T CA -0.767 61.116 62.100 -0.360 0.000 1.009 27 T CB 1.832 70.482 68.868 -0.362 0.000 1.254 27 T HN 0.677 nan 8.240 nan 0.000 0.504 28 R N 1.357 121.779 120.500 -0.131 0.000 2.265 28 R HA 0.546 4.892 4.340 0.010 0.000 0.314 28 R C 0.684 177.054 176.300 0.116 0.000 1.053 28 R CA -0.441 55.655 56.100 -0.007 0.000 0.931 28 R CB 1.055 31.353 30.300 -0.003 0.000 1.024 28 R HN 0.709 nan 8.270 nan 0.000 0.457 29 G N 1.247 110.191 108.800 0.240 0.000 2.642 29 G HA2 0.186 4.152 3.960 0.010 0.000 0.291 29 G HA3 0.186 4.152 3.960 0.010 0.000 0.291 29 G C 0.550 175.513 174.900 0.105 0.000 1.345 29 G CA -0.686 44.556 45.100 0.237 0.000 1.043 29 G HN 0.512 nan 8.290 nan 0.000 0.528 30 L N -0.926 120.335 121.223 0.064 0.000 2.046 30 L HA 0.108 4.454 4.340 0.010 0.000 0.208 30 L C 2.148 179.036 176.870 0.031 0.000 1.077 30 L CA 1.756 56.617 54.840 0.035 0.000 0.747 30 L CB -0.234 41.835 42.059 0.017 0.000 0.896 30 L HN 0.426 nan 8.230 nan 0.000 0.432 31 L N -1.516 119.727 121.223 0.033 0.000 2.664 31 L HA 0.475 4.821 4.340 0.010 0.000 0.233 31 L C 0.849 177.740 176.870 0.035 0.000 1.113 31 L CA 0.148 55.002 54.840 0.025 0.000 0.896 31 L CB 0.025 42.091 42.059 0.012 0.000 1.163 31 L HN 0.445 nan 8.230 nan 0.000 0.497 32 G N -1.041 107.794 108.800 0.059 0.000 2.344 32 G HA2 0.149 4.115 3.960 0.010 0.000 0.282 32 G HA3 0.149 4.115 3.960 0.010 0.000 0.282 32 G C -1.483 173.483 174.900 0.109 0.000 1.281 32 G CA -0.515 44.623 45.100 0.064 0.000 0.877 32 G HN -0.157 nan 8.290 nan 0.000 0.494 33 S N -0.583 115.173 115.700 0.094 0.000 2.593 33 S HA 0.877 5.352 4.470 0.010 0.000 0.297 33 S C -0.991 173.712 174.600 0.172 0.000 1.112 33 S CA -0.312 57.935 58.200 0.079 0.000 1.043 33 S CB 1.281 64.478 63.200 -0.004 0.000 1.054 33 S HN 1.215 nan 8.310 nan 0.000 0.516 34 Y N -0.694 119.603 120.300 -0.004 0.000 2.625 34 Y HA 0.571 5.126 4.550 0.009 0.000 0.338 34 Y C -0.807 175.095 175.900 0.004 0.000 1.123 34 Y CA -1.342 56.758 58.100 0.000 0.000 1.046 34 Y CB 0.841 39.303 38.460 0.003 0.000 1.299 34 Y HN 0.554 nan 8.280 nan 0.000 0.464 35 Q N 1.506 121.352 119.800 0.076 0.000 2.314 35 Q HA 0.591 4.937 4.340 0.010 0.000 0.257 35 Q C 0.114 176.160 176.000 0.076 0.000 0.975 35 Q CA 0.244 56.052 55.803 0.008 0.000 0.933 35 Q CB 1.494 30.262 28.738 0.049 0.000 1.195 35 Q HN 0.987 nan 8.270 nan 0.000 0.426 36 A N 3.579 126.370 122.820 -0.050 0.000 2.081 36 A HA 0.411 4.737 4.320 0.010 0.000 0.214 36 A C 0.773 178.409 177.584 0.087 0.000 1.158 36 A CA 1.061 53.126 52.037 0.048 0.000 0.724 36 A CB 0.193 19.163 19.000 -0.050 0.000 0.826 36 A HN 0.864 nan 8.150 nan 0.000 0.463 37 G N -2.845 106.000 108.800 0.074 0.000 2.341 37 G HA2 0.623 4.589 3.960 0.010 0.000 0.299 37 G HA3 0.623 4.589 3.960 0.010 0.000 0.299 37 G C -1.094 173.873 174.900 0.112 0.000 1.274 37 G CA 0.091 45.252 45.100 0.102 0.000 0.853 37 G HN 1.124 nan 8.290 nan 0.000 0.493 38 A N -1.938 120.963 122.820 0.135 0.000 2.530 38 A HA 1.094 5.420 4.320 0.010 0.000 0.288 38 A C 0.113 177.802 177.584 0.174 0.000 1.172 38 A CA 0.247 52.383 52.037 0.164 0.000 0.733 38 A CB 1.633 20.696 19.000 0.106 0.000 1.320 38 A HN 2.496 nan 8.150 nan 0.000 0.419 39 G N -1.869 107.061 108.800 0.218 0.000 2.548 39 G HA2 0.626 4.591 3.960 0.010 0.000 0.301 39 G HA3 0.626 4.591 3.960 0.010 0.000 0.301 39 G C -1.978 172.976 174.900 0.091 0.000 1.349 39 G CA 0.193 45.251 45.100 -0.071 0.000 0.792 39 G HN 1.773 nan 8.290 nan 0.000 0.481 40 V N 0.011 119.843 119.914 -0.138 0.000 2.686 40 V HA 0.769 4.895 4.120 0.010 0.000 0.306 40 V C -1.073 175.116 176.094 0.158 0.000 1.065 40 V CA -0.824 61.534 62.300 0.098 0.000 0.894 40 V CB 1.821 33.647 31.823 0.005 0.000 1.004 40 V HN 0.903 nan 8.190 nan 0.000 0.424 41 M N 7.251 127.039 119.600 0.313 0.000 2.061 41 M HA 0.687 5.173 4.480 0.010 0.000 0.346 41 M C -1.518 174.885 176.300 0.172 0.000 1.112 41 M CA 0.068 55.530 55.300 0.271 0.000 1.021 41 M CB 1.078 33.818 32.600 0.233 0.000 1.530 41 M HN 0.428 nan 8.290 nan 0.000 0.437 42 V N 5.034 125.037 119.914 0.148 0.000 2.686 42 V HA 0.385 4.511 4.120 0.010 0.000 0.306 42 V C -0.129 176.010 176.094 0.074 0.000 1.065 42 V CA -0.629 61.706 62.300 0.059 0.000 0.894 42 V CB 1.858 33.628 31.823 -0.088 0.000 1.004 42 V HN 0.926 nan 8.190 nan 0.000 0.424 43 E N 3.053 123.276 120.200 0.038 0.000 2.513 43 E HA -0.252 4.104 4.350 0.010 0.000 0.257 43 E C 1.101 177.709 176.600 0.013 0.000 1.098 43 E CA 0.637 57.048 56.400 0.019 0.000 0.752 43 E CB -1.139 28.563 29.700 0.004 0.000 1.324 43 E HN 1.636 nan 8.360 nan 0.000 0.403 44 G N -1.190 107.625 108.800 0.024 0.000 2.153 44 G HA2 -0.322 3.644 3.960 0.010 0.000 0.252 44 G HA3 -0.322 3.644 3.960 0.010 0.000 0.252 44 G C 0.125 175.020 174.900 -0.008 0.000 0.994 44 G CA 0.357 45.462 45.100 0.008 0.000 0.698 44 G HN 0.385 nan 8.290 nan 0.000 0.521 45 V N 0.304 120.219 119.914 0.001 0.000 2.531 45 V HA 0.633 4.759 4.120 0.010 0.000 0.301 45 V C -0.301 175.745 176.094 -0.079 0.000 1.034 45 V CA -1.128 61.120 62.300 -0.087 0.000 0.865 45 V CB 1.794 33.486 31.823 -0.218 0.000 0.995 45 V HN 0.332 nan 8.190 nan 0.000 0.424 46 F N 4.706 124.519 119.950 -0.229 0.000 2.420 46 F HA 0.579 5.114 4.527 0.014 0.000 0.352 46 F C 0.161 175.829 175.800 -0.221 0.000 1.108 46 F CA -0.181 57.702 58.000 -0.195 0.000 1.162 46 F CB 0.428 39.281 39.000 -0.245 0.000 1.118 46 F HN 0.565 nan 8.300 nan 0.000 0.510 47 H N 3.040 121.709 119.070 -0.668 0.000 2.466 47 H HA 0.596 5.158 4.556 0.011 0.000 0.338 47 H C 0.105 175.074 175.328 -0.598 0.000 1.091 47 H CA -0.549 55.188 56.048 -0.518 0.000 1.207 47 H CB 1.834 31.198 29.762 -0.663 0.000 1.466 47 H HN 0.659 nan 8.280 nan 0.000 0.493 48 T N 1.543 116.059 114.554 -0.063 0.000 2.665 48 T HA 0.446 4.802 4.350 0.010 0.000 0.303 48 T C -1.195 173.639 174.700 0.224 0.000 1.334 48 T CA -0.845 61.251 62.100 -0.008 0.000 1.011 48 T CB 0.692 69.494 68.868 -0.111 0.000 1.573 48 T HN 0.413 nan 8.240 nan 0.000 0.492 49 L N 2.101 123.435 121.223 0.185 0.000 2.395 49 L HA 0.284 4.630 4.340 0.010 0.000 0.269 49 L C 1.666 178.663 176.870 0.211 0.000 1.133 49 L CA -0.786 54.181 54.840 0.212 0.000 0.812 49 L CB 0.549 42.709 42.059 0.168 0.000 1.125 49 L HN 0.747 nan 8.230 nan 0.000 0.452 50 W N 2.563 123.899 121.300 0.061 0.000 2.321 50 W HA -0.270 4.395 4.660 0.009 0.000 0.306 50 W C 1.838 178.387 176.519 0.049 0.000 1.217 50 W CA 1.979 59.340 57.345 0.027 0.000 1.257 50 W CB 0.080 29.515 29.460 -0.042 0.000 1.145 50 W HN 0.740 nan 8.180 nan 0.000 0.509 51 A N 0.492 123.450 122.820 0.230 0.000 2.125 51 A HA -0.209 4.117 4.320 0.010 0.000 0.219 51 A C 1.940 179.557 177.584 0.056 0.000 1.156 51 A CA 2.524 54.655 52.037 0.157 0.000 0.671 51 A CB -1.200 17.899 19.000 0.165 0.000 0.794 51 A HN 0.450 nan 8.150 nan 0.000 0.459 52 T N -3.418 111.162 114.554 0.042 0.000 2.942 52 T HA -0.075 4.281 4.350 0.010 0.000 0.265 52 T C 1.592 176.294 174.700 0.003 0.000 1.062 52 T CA 1.980 64.110 62.100 0.050 0.000 1.139 52 T CB -0.517 68.402 68.868 0.085 0.000 0.883 52 T HN 0.606 nan 8.240 nan 0.000 0.468 53 T N -2.047 112.467 114.554 -0.066 0.000 2.969 53 T HA 0.320 4.676 4.350 0.010 0.000 0.258 53 T C 0.726 175.290 174.700 -0.226 0.000 0.962 53 T CA -0.209 61.838 62.100 -0.088 0.000 0.903 53 T CB -0.323 68.551 68.868 0.009 0.000 1.177 53 T HN 0.387 nan 8.240 nan 0.000 0.511 54 K N 1.378 121.490 120.400 -0.479 0.000 2.975 54 K HA -0.191 4.135 4.320 0.010 0.000 0.257 54 K C 1.062 177.216 176.600 -0.743 0.000 1.005 54 K CA 0.569 56.391 56.287 -0.775 0.000 0.738 54 K CB -1.926 30.456 32.500 -0.198 0.000 1.236 54 K HN 0.970 nan 8.250 nan 0.000 0.483 55 G N -1.735 106.624 108.800 -0.735 0.000 2.176 55 G HA2 -0.218 3.748 3.960 0.010 0.000 0.232 55 G HA3 -0.218 3.748 3.960 0.010 0.000 0.232 55 G C 0.243 175.057 174.900 -0.144 0.000 0.986 55 G CA 0.066 44.869 45.100 -0.495 0.000 0.643 55 G HN 0.843 nan 8.290 nan 0.000 0.522 56 A N 0.353 123.138 122.820 -0.059 0.000 2.498 56 A HA 0.751 5.076 4.320 0.010 0.000 0.239 56 A C 1.172 178.834 177.584 0.130 0.000 1.068 56 A CA 1.117 53.162 52.037 0.013 0.000 0.766 56 A CB 0.269 19.259 19.000 -0.016 0.000 1.003 56 A HN 2.139 nan 8.150 nan 0.000 0.497 57 A N 1.602 124.475 122.820 0.089 0.000 2.425 57 A HA 0.532 4.858 4.320 0.010 0.000 0.242 57 A C -0.094 177.487 177.584 -0.004 0.000 1.077 57 A CA 0.032 52.137 52.037 0.112 0.000 0.781 57 A CB -0.118 18.908 19.000 0.044 0.000 1.020 57 A HN 0.849 nan 8.150 nan 0.000 0.494 58 L N 2.683 123.853 121.223 -0.088 0.000 2.356 58 L HA 0.351 4.697 4.340 0.010 0.000 0.277 58 L C -0.370 176.386 176.870 -0.191 0.000 0.996 58 L CA -0.775 53.927 54.840 -0.230 0.000 0.822 58 L CB 1.660 43.421 42.059 -0.496 0.000 1.256 58 L HN 0.588 nan 8.230 nan 0.000 0.413 59 M N 2.261 121.762 119.600 -0.164 0.000 2.228 59 M HA 0.206 4.692 4.480 0.010 0.000 0.351 59 M C 0.138 176.334 176.300 -0.174 0.000 1.233 59 M CA 0.398 55.614 55.300 -0.140 0.000 1.129 59 M CB 0.866 33.401 32.600 -0.108 0.000 1.604 59 M HN 0.538 nan 8.290 nan 0.000 0.457 60 S N 2.045 117.655 115.700 -0.150 0.000 2.776 60 S HA 0.634 5.110 4.470 0.010 0.000 0.284 60 S C 0.342 174.892 174.600 -0.082 0.000 1.160 60 S CA 0.366 58.478 58.200 -0.146 0.000 1.051 60 S CB 0.431 63.497 63.200 -0.223 0.000 1.037 60 S HN 1.171 nan 8.310 nan 0.000 0.485 61 G N 4.679 113.446 108.800 -0.054 0.000 2.591 61 G HA2 -0.279 3.687 3.960 0.010 0.000 0.298 61 G HA3 -0.279 3.687 3.960 0.010 0.000 0.298 61 G C 0.360 175.237 174.900 -0.037 0.000 1.195 61 G CA 0.694 45.773 45.100 -0.034 0.000 0.989 61 G HN 0.709 nan 8.290 nan 0.000 0.551 62 E N 1.530 121.713 120.200 -0.028 0.000 2.479 62 E HA 0.384 4.740 4.350 0.010 0.000 0.193 62 E C 1.141 177.725 176.600 -0.028 0.000 1.049 62 E CA 0.366 56.752 56.400 -0.024 0.000 0.870 62 E CB 0.392 30.085 29.700 -0.012 0.000 0.944 62 E HN 0.724 nan 8.360 nan 0.000 0.492 63 G N 0.292 109.070 108.800 -0.037 0.000 3.135 63 G HA2 0.585 4.551 3.960 0.010 0.000 0.278 63 G HA3 0.585 4.551 3.960 0.010 0.000 0.278 63 G C -0.958 173.907 174.900 -0.058 0.000 1.302 63 G CA -0.813 44.264 45.100 -0.038 0.000 0.880 63 G HN -0.089 nan 8.290 nan 0.000 0.574 64 R N -1.090 119.381 120.500 -0.048 0.000 2.803 64 R HA 0.654 5.000 4.340 0.010 0.000 0.276 64 R C -1.091 175.192 176.300 -0.028 0.000 0.978 64 R CA -0.678 55.391 56.100 -0.052 0.000 0.939 64 R CB 2.278 32.556 30.300 -0.037 0.000 1.179 64 R HN 0.264 nan 8.270 nan 0.000 0.472 65 L N 1.694 122.897 121.223 -0.033 0.000 2.333 65 L HA 0.447 4.793 4.340 0.010 0.000 0.280 65 L C -0.671 176.340 176.870 0.234 0.000 1.004 65 L CA -0.816 54.062 54.840 0.064 0.000 0.820 65 L CB 1.847 43.881 42.059 -0.042 0.000 1.247 65 L HN 0.432 nan 8.230 nan 0.000 0.416 66 D N 3.886 124.446 120.400 0.266 0.000 2.217 66 D HA 0.359 5.004 4.640 0.010 0.000 0.248 66 D C -2.384 174.003 176.300 0.145 0.000 1.008 66 D CA -1.165 52.972 54.000 0.229 0.000 0.914 66 D CB 2.088 42.953 40.800 0.108 0.000 1.182 66 D HN 0.209 nan 8.370 nan 0.000 0.451 67 P HA -0.031 nan 4.420 nan 0.000 0.268 67 P C -0.364 176.864 177.300 -0.120 0.000 1.205 67 P CA 0.190 62.953 63.100 -0.563 0.000 0.771 67 P CB 0.974 32.367 31.700 -0.511 0.000 0.858 68 Y N 2.557 122.774 120.300 -0.139 0.000 2.594 68 Y HA 0.334 4.890 4.550 0.009 0.000 0.283 68 Y C 0.129 176.130 175.900 0.168 0.000 1.140 68 Y CA 0.261 58.390 58.100 0.048 0.000 1.261 68 Y CB 0.535 39.052 38.460 0.095 0.000 1.358 68 Y HN 0.443 nan 8.280 nan 0.000 0.513 69 W N 0.327 121.765 121.300 0.230 0.000 3.296 69 W HA 0.560 5.224 4.660 0.006 0.000 0.314 69 W C -1.177 175.460 176.519 0.198 0.000 1.238 69 W CA -0.461 57.003 57.345 0.199 0.000 1.193 69 W CB 1.480 31.120 29.460 0.300 0.000 1.383 69 W HN 0.211 nan 8.180 nan 0.000 0.545 70 G N 1.444 109.619 108.800 -1.042 0.000 2.660 70 G HA2 0.513 4.479 3.960 0.010 0.000 0.290 70 G HA3 0.513 4.479 3.960 0.010 0.000 0.290 70 G C -1.892 172.123 174.900 -1.475 0.000 1.432 70 G CA -0.681 43.812 45.100 -1.013 0.000 0.807 70 G HN 0.678 nan 8.290 nan 0.000 0.485 71 S N -0.173 114.933 115.700 -0.989 0.000 2.779 71 S HA 0.394 4.870 4.470 0.010 0.000 0.293 71 S C 0.956 175.232 174.600 -0.541 0.000 1.150 71 S CA -0.449 57.338 58.200 -0.688 0.000 1.057 71 S CB 1.400 64.347 63.200 -0.422 0.000 1.021 71 S HN 0.682 nan 8.310 nan 0.000 0.485 72 V N 5.551 125.004 119.914 -0.769 0.000 2.343 72 V HA -0.088 4.038 4.120 0.010 0.000 0.247 72 V C 2.648 178.528 176.094 -0.357 0.000 1.051 72 V CA 2.115 63.949 62.300 -0.776 0.000 1.036 72 V CB -0.658 30.611 31.823 -0.924 0.000 0.654 72 V HN 0.827 nan 8.190 nan 0.000 0.451 73 K N 1.020 121.247 120.400 -0.289 0.000 2.063 73 K HA -0.197 4.129 4.320 0.010 0.000 0.208 73 K C 1.861 178.394 176.600 -0.111 0.000 1.048 73 K CA 1.830 58.017 56.287 -0.166 0.000 0.928 73 K CB -0.298 32.117 32.500 -0.142 0.000 0.713 73 K HN 0.579 nan 8.250 nan 0.000 0.442 74 E N -0.115 120.015 120.200 -0.116 0.000 2.479 74 E HA -0.041 4.314 4.350 0.010 0.000 0.193 74 E C -0.374 176.201 176.600 -0.042 0.000 1.049 74 E CA 0.323 56.683 56.400 -0.067 0.000 0.870 74 E CB 0.132 29.797 29.700 -0.059 0.000 0.944 74 E HN 0.302 nan 8.360 nan 0.000 0.492 75 D N 1.401 121.778 120.400 -0.038 0.000 2.699 75 D HA -0.178 4.468 4.640 0.010 0.000 0.239 75 D C -0.873 175.497 176.300 0.117 0.000 1.136 75 D CA 0.803 54.842 54.000 0.065 0.000 0.668 75 D CB -0.803 40.039 40.800 0.071 0.000 1.060 75 D HN 0.159 nan 8.370 nan 0.000 0.429 76 R N -0.267 120.272 120.500 0.065 0.000 2.670 76 R HA 0.777 5.122 4.340 0.010 0.000 0.289 76 R C -0.749 175.682 176.300 0.219 0.000 0.965 76 R CA -1.069 55.091 56.100 0.100 0.000 0.899 76 R CB 2.023 32.181 30.300 -0.237 0.000 1.173 76 R HN 0.107 nan 8.270 nan 0.000 0.456 77 L N 2.705 124.194 121.223 0.443 0.000 2.526 77 L HA 0.549 4.895 4.340 0.010 0.000 0.263 77 L C -1.398 175.761 176.870 0.481 0.000 0.943 77 L CA -0.426 54.644 54.840 0.384 0.000 0.859 77 L CB 1.756 43.943 42.059 0.214 0.000 1.313 77 L HN 0.959 nan 8.230 nan 0.000 0.406 78 C N 1.226 120.773 119.300 0.412 0.000 2.898 78 C HA 0.800 5.266 4.460 0.010 0.000 0.304 78 C C -1.068 174.010 174.990 0.146 0.000 1.237 78 C CA -1.224 57.951 59.018 0.262 0.000 1.529 78 C CB 1.032 28.863 27.740 0.152 0.000 2.021 78 C HN 0.760 nan 8.230 nan 0.000 0.474 79 Y N 0.489 120.831 120.300 0.070 0.000 2.446 79 Y HA 0.650 5.205 4.550 0.009 0.000 0.345 79 Y C 1.199 177.120 175.900 0.035 0.000 0.984 79 Y CA 0.651 58.821 58.100 0.118 0.000 1.058 79 Y CB 2.433 40.973 38.460 0.134 0.000 1.220 79 Y HN 1.405 nan 8.280 nan 0.000 0.455 80 G N 0.940 109.874 108.800 0.224 0.000 2.176 80 G HA2 0.076 4.041 3.960 0.010 0.000 0.253 80 G HA3 0.076 4.041 3.960 0.010 0.000 0.253 80 G C 0.184 175.014 174.900 -0.115 0.000 0.979 80 G CA 0.038 45.195 45.100 0.094 0.000 0.641 80 G HN 1.599 nan 8.290 nan 0.000 0.530 81 G N -1.277 107.263 108.800 -0.432 0.000 2.313 81 G HA2 0.641 4.606 3.960 0.010 0.000 0.296 81 G HA3 0.641 4.606 3.960 0.010 0.000 0.296 81 G C -3.254 171.028 174.900 -1.030 0.000 1.356 81 G CA 0.158 44.623 45.100 -1.059 0.000 0.833 81 G HN 0.512 nan 8.290 nan 0.000 0.552 82 P HA 0.129 nan 4.420 nan 0.000 0.274 82 P C 0.038 177.327 177.300 -0.018 0.000 1.246 82 P CA -0.337 62.650 63.100 -0.188 0.000 0.795 82 P CB 0.761 32.410 31.700 -0.084 0.000 1.006 83 W N 2.498 123.720 121.300 -0.130 0.000 2.520 83 W HA -0.060 4.604 4.660 0.007 0.000 0.337 83 W C 0.542 177.092 176.519 0.051 0.000 1.406 83 W CA 0.468 57.818 57.345 0.008 0.000 1.318 83 W CB 0.391 29.763 29.460 -0.145 0.000 1.338 83 W HN 0.426 nan 8.180 nan 0.000 0.570 84 Q N 4.733 124.529 119.800 -0.006 0.000 2.391 84 Q HA 0.117 4.463 4.340 0.010 0.000 0.211 84 Q C 0.779 176.638 176.000 -0.236 0.000 0.908 84 Q CA 0.361 56.116 55.803 -0.079 0.000 0.920 84 Q CB 0.248 28.977 28.738 -0.016 0.000 1.056 84 Q HN 0.517 nan 8.270 nan 0.000 0.523 85 L N 2.736 123.608 121.223 -0.584 0.000 2.455 85 L HA -0.011 4.334 4.340 0.010 0.000 0.272 85 L C 1.398 178.239 176.870 -0.048 0.000 1.174 85 L CA 0.366 54.975 54.840 -0.385 0.000 0.869 85 L CB 0.326 42.078 42.059 -0.511 0.000 1.130 85 L HN 0.220 nan 8.230 nan 0.000 0.474 86 Q N 0.798 120.547 119.800 -0.086 0.000 2.210 86 Q HA 0.168 4.513 4.340 0.010 0.000 0.252 86 Q C -0.067 175.824 176.000 -0.181 0.000 0.811 86 Q CA -0.313 55.406 55.803 -0.140 0.000 0.953 86 Q CB 0.521 29.108 28.738 -0.251 0.000 1.136 86 Q HN 0.632 nan 8.270 nan 0.000 0.491 87 H N 1.400 120.503 119.070 0.054 0.000 2.505 87 H HA 0.436 4.995 4.556 0.005 0.000 0.351 87 H C -0.545 174.845 175.328 0.103 0.000 1.151 87 H CA -0.157 55.929 56.048 0.065 0.000 1.339 87 H CB 1.034 30.826 29.762 0.049 0.000 1.483 87 H HN -0.042 nan 8.280 nan 0.000 0.558 88 K N 1.026 121.567 120.400 0.236 0.000 2.395 88 K HA 0.090 4.416 4.320 0.010 0.000 0.247 88 K C -1.005 175.755 176.600 0.268 0.000 0.973 88 K CA -1.064 55.357 56.287 0.223 0.000 0.828 88 K CB 2.075 34.671 32.500 0.160 0.000 1.272 88 K HN 0.475 nan 8.250 nan 0.000 0.439 89 W N 4.345 125.699 121.300 0.089 0.000 2.295 89 W HA -0.062 4.611 4.660 0.021 0.000 0.335 89 W C 0.913 177.469 176.519 0.062 0.000 1.351 89 W CA 0.126 57.515 57.345 0.074 0.000 1.273 89 W CB 0.223 29.729 29.460 0.077 0.000 1.214 89 W HN 0.711 nan 8.180 nan 0.000 0.563 90 N N 3.635 122.190 118.700 -0.242 0.000 2.521 90 N HA 0.025 4.771 4.740 0.010 0.000 0.188 90 N C 1.430 176.521 175.510 -0.698 0.000 1.146 90 N CA 1.032 53.878 53.050 -0.339 0.000 0.893 90 N CB -0.245 38.152 38.487 -0.150 0.000 0.975 90 N HN 0.903 nan 8.380 nan 0.000 0.451 91 G N 0.013 107.809 108.800 -1.673 0.000 2.225 91 G HA2 -0.390 3.576 3.960 0.010 0.000 0.254 91 G HA3 -0.390 3.576 3.960 0.010 0.000 0.254 91 G C 0.826 175.094 174.900 -1.053 0.000 0.988 91 G CA 0.769 44.768 45.100 -1.835 0.000 0.625 91 G HN 0.654 nan 8.290 nan 0.000 0.527 92 Q N -0.849 118.622 119.800 -0.548 0.000 2.580 92 Q HA 0.316 4.662 4.340 0.010 0.000 0.239 92 Q C 0.225 176.326 176.000 0.168 0.000 0.873 92 Q CA 0.212 55.959 55.803 -0.094 0.000 0.951 92 Q CB 0.293 28.980 28.738 -0.086 0.000 1.172 92 Q HN 0.293 nan 8.270 nan 0.000 0.616 93 D N 2.181 122.705 120.400 0.206 0.000 2.357 93 D HA 0.130 4.776 4.640 0.010 0.000 0.242 93 D C -0.410 176.118 176.300 0.379 0.000 1.153 93 D CA -0.014 54.135 54.000 0.249 0.000 0.918 93 D CB 0.792 41.699 40.800 0.178 0.000 1.181 93 D HN 0.200 nan 8.370 nan 0.000 0.435 94 E N -0.444 119.885 120.200 0.214 0.000 2.392 94 E HA 0.328 4.684 4.350 0.010 0.000 0.256 94 E C -0.131 176.542 176.600 0.121 0.000 1.145 94 E CA -0.528 55.960 56.400 0.147 0.000 0.929 94 E CB 1.056 30.811 29.700 0.090 0.000 0.998 94 E HN 0.270 nan 8.360 nan 0.000 0.442 95 V N -1.423 118.514 119.914 0.039 0.000 3.141 95 V HA 0.487 4.613 4.120 0.010 0.000 0.312 95 V C -0.991 175.107 176.094 0.007 0.000 1.157 95 V CA -1.025 61.286 62.300 0.018 0.000 1.041 95 V CB 1.928 33.717 31.823 -0.056 0.000 1.071 95 V HN 0.581 nan 8.190 nan 0.000 0.441 96 Q N 1.661 121.465 119.800 0.007 0.000 2.340 96 Q HA 0.566 4.912 4.340 0.010 0.000 0.268 96 Q C -0.997 174.996 176.000 -0.012 0.000 1.031 96 Q CA -0.548 55.254 55.803 -0.001 0.000 0.804 96 Q CB 2.500 31.237 28.738 -0.002 0.000 1.286 96 Q HN 0.883 nan 8.270 nan 0.000 0.448 97 M N 3.819 123.405 119.600 -0.022 0.000 2.188 97 M HA 0.384 4.869 4.480 0.010 0.000 0.357 97 M C -1.046 175.195 176.300 -0.099 0.000 1.204 97 M CA -0.416 54.853 55.300 -0.052 0.000 1.095 97 M CB 0.591 33.147 32.600 -0.073 0.000 1.604 97 M HN 0.619 nan 8.290 nan 0.000 0.464 98 I N 6.213 126.727 120.570 -0.093 0.000 2.278 98 I HA 0.142 4.318 4.170 0.010 0.000 0.296 98 I C -0.610 175.396 176.117 -0.184 0.000 1.121 98 I CA -0.607 60.626 61.300 -0.112 0.000 1.267 98 I CB 0.271 38.232 38.000 -0.064 0.000 1.447 98 I HN 0.381 nan 8.210 nan 0.000 0.509 99 V N 7.626 127.367 119.914 -0.288 0.000 2.427 99 V HA 0.066 4.192 4.120 0.010 0.000 0.268 99 V C 0.504 176.395 176.094 -0.337 0.000 1.046 99 V CA -0.325 61.683 62.300 -0.486 0.000 0.970 99 V CB 1.164 32.483 31.823 -0.840 0.000 1.001 99 V HN 0.408 nan 8.190 nan 0.000 0.476 100 V N 4.999 124.753 119.914 -0.266 0.000 2.180 100 V HA 0.240 4.366 4.120 0.010 0.000 0.265 100 V C 0.440 176.452 176.094 -0.137 0.000 1.214 100 V CA -0.418 61.792 62.300 -0.150 0.000 1.130 100 V CB 0.349 32.135 31.823 -0.063 0.000 1.266 100 V HN 0.957 nan 8.190 nan 0.000 0.473 101 E N 4.411 124.507 120.200 -0.172 0.000 2.338 101 E HA 0.273 4.628 4.350 0.010 0.000 0.272 101 E C -2.434 174.150 176.600 -0.028 0.000 1.029 101 E CA -1.956 54.387 56.400 -0.095 0.000 0.872 101 E CB 1.135 30.782 29.700 -0.088 0.000 1.015 101 E HN 0.323 nan 8.360 nan 0.000 0.417 102 P HA 0.030 nan 4.420 nan 0.000 0.264 102 P C 0.230 177.541 177.300 0.019 0.000 1.183 102 P CA 1.030 64.147 63.100 0.028 0.000 0.763 102 P CB 0.629 32.365 31.700 0.059 0.000 0.807 103 G N 1.507 110.315 108.800 0.013 0.000 2.175 103 G HA2 -0.243 3.723 3.960 0.010 0.000 0.265 103 G HA3 -0.243 3.723 3.960 0.010 0.000 0.265 103 G C 0.118 175.018 174.900 -0.001 0.000 0.979 103 G CA -0.128 44.977 45.100 0.009 0.000 0.663 103 G HN 0.533 nan 8.290 nan 0.000 0.533 104 R N -0.283 120.210 120.500 -0.012 0.000 2.740 104 R HA 0.426 4.772 4.340 0.010 0.000 0.282 104 R C -0.096 176.181 176.300 -0.038 0.000 0.969 104 R CA -1.254 54.833 56.100 -0.021 0.000 0.918 104 R CB 0.565 30.851 30.300 -0.023 0.000 1.175 104 R HN 0.160 nan 8.270 nan 0.000 0.464 105 N N -0.044 118.635 118.700 -0.036 0.000 2.395 105 N HA 0.010 4.756 4.740 0.010 0.000 0.246 105 N C -0.244 175.226 175.510 -0.066 0.000 1.246 105 N CA 0.069 53.092 53.050 -0.046 0.000 0.879 105 N CB 0.483 38.948 38.487 -0.037 0.000 1.098 105 N HN 0.194 nan 8.380 nan 0.000 0.444 106 V N 2.018 121.888 119.914 -0.074 0.000 2.655 106 V HA 0.061 4.187 4.120 0.010 0.000 0.300 106 V C 0.549 176.589 176.094 -0.089 0.000 1.044 106 V CA 0.298 62.541 62.300 -0.095 0.000 1.095 106 V CB -0.233 31.537 31.823 -0.088 0.000 0.952 106 V HN 0.713 nan 8.190 nan 0.000 0.485 107 K N 2.745 123.075 120.400 -0.116 0.000 2.477 107 K HA 0.611 4.937 4.320 0.010 0.000 0.255 107 K C -1.152 175.384 176.600 -0.108 0.000 0.952 107 K CA -1.016 55.215 56.287 -0.093 0.000 0.826 107 K CB 1.751 34.205 32.500 -0.076 0.000 1.331 107 K HN 0.375 nan 8.250 nan 0.000 0.437 108 N N 0.637 119.295 118.700 -0.070 0.000 2.438 108 N HA 0.331 5.076 4.740 0.010 0.000 0.282 108 N C -1.443 174.045 175.510 -0.036 0.000 1.037 108 N CA -0.519 52.495 53.050 -0.060 0.000 0.942 108 N CB 1.837 40.302 38.487 -0.038 0.000 1.136 108 N HN 0.371 nan 8.380 nan 0.000 0.481 109 V N 2.107 122.003 119.914 -0.030 0.000 2.487 109 V HA 0.333 4.459 4.120 0.010 0.000 0.298 109 V C -0.046 176.064 176.094 0.027 0.000 1.028 109 V CA -0.807 61.507 62.300 0.023 0.000 0.860 109 V CB 1.540 33.417 31.823 0.090 0.000 0.991 109 V HN 0.581 nan 8.190 nan 0.000 0.427 110 Q N 2.402 122.220 119.800 0.030 0.000 2.259 110 Q HA 0.656 5.002 4.340 0.010 0.000 0.249 110 Q C -0.449 175.572 176.000 0.034 0.000 0.914 110 Q CA 0.059 55.879 55.803 0.027 0.000 0.904 110 Q CB 1.605 30.359 28.738 0.027 0.000 1.213 110 Q HN 0.845 nan 8.270 nan 0.000 0.428 111 T N 2.061 116.631 114.554 0.025 0.000 2.885 111 T HA 0.362 4.718 4.350 0.010 0.000 0.322 111 T C -1.948 172.755 174.700 0.005 0.000 1.387 111 T CA -0.792 61.321 62.100 0.022 0.000 1.041 111 T CB 1.251 70.135 68.868 0.027 0.000 1.287 111 T HN 0.501 nan 8.240 nan 0.000 0.491 112 K N 3.872 124.284 120.400 0.020 0.000 2.264 112 K HA 0.586 4.912 4.320 0.010 0.000 0.277 112 K C -2.504 174.074 176.600 -0.038 0.000 1.067 112 K CA -1.801 54.508 56.287 0.036 0.000 0.900 112 K CB 0.850 33.403 32.500 0.089 0.000 1.124 112 K HN 0.255 nan 8.250 nan 0.000 0.469 113 P HA 0.202 nan 4.420 nan 0.000 0.272 113 P C -0.431 176.793 177.300 -0.126 0.000 1.230 113 P CA -0.515 62.312 63.100 -0.455 0.000 0.788 113 P CB 1.065 31.910 31.700 -1.425 0.000 0.949 114 G N -0.095 108.757 108.800 0.086 0.000 2.454 114 G HA2 0.523 4.489 3.960 0.010 0.000 0.329 114 G HA3 0.523 4.489 3.960 0.010 0.000 0.329 114 G C -1.007 174.072 174.900 0.298 0.000 1.177 114 G CA -0.640 44.586 45.100 0.211 0.000 0.951 114 G HN 0.345 nan 8.290 nan 0.000 0.485 115 V N 0.771 120.795 119.914 0.183 0.000 2.498 115 V HA 0.490 4.616 4.120 0.010 0.000 0.279 115 V C -0.597 175.441 176.094 -0.094 0.000 1.048 115 V CA -0.114 62.293 62.300 0.179 0.000 0.967 115 V CB 0.410 32.310 31.823 0.128 0.000 0.988 115 V HN 0.496 nan 8.190 nan 0.000 0.473 116 F N 2.125 122.130 119.950 0.091 0.000 2.563 116 F HA 0.498 5.027 4.527 0.003 0.000 0.316 116 F C 0.448 176.273 175.800 0.042 0.000 1.076 116 F CA -1.081 56.950 58.000 0.052 0.000 0.921 116 F CB 2.049 41.068 39.000 0.033 0.000 1.209 116 F HN 0.287 nan 8.300 nan 0.000 0.462 117 K N 2.063 122.583 120.400 0.200 0.000 2.336 117 K HA 0.260 4.586 4.320 0.010 0.000 0.290 117 K C -0.581 176.078 176.600 0.099 0.000 1.067 117 K CA -0.079 56.273 56.287 0.109 0.000 0.962 117 K CB 0.226 32.769 32.500 0.073 0.000 1.008 117 K HN 0.511 nan 8.250 nan 0.000 0.467 118 T N 3.806 118.407 114.554 0.080 0.000 2.882 118 T HA 0.132 4.488 4.350 0.010 0.000 0.287 118 T C -1.502 173.221 174.700 0.037 0.000 0.992 118 T CA -1.611 60.522 62.100 0.056 0.000 1.076 118 T CB 1.335 70.234 68.868 0.053 0.000 0.961 118 T HN 0.319 nan 8.240 nan 0.000 0.490 119 P HA -0.017 nan 4.420 nan 0.000 0.217 119 P C 0.824 178.132 177.300 0.014 0.000 1.150 119 P CA 0.658 63.768 63.100 0.016 0.000 0.832 119 P CB 0.280 31.986 31.700 0.010 0.000 0.787 120 E N -0.542 119.666 120.200 0.014 0.000 2.311 120 E HA 0.309 4.665 4.350 0.010 0.000 0.198 120 E C 0.629 177.238 176.600 0.015 0.000 1.115 120 E CA 0.010 56.416 56.400 0.010 0.000 1.140 120 E CB -0.500 29.202 29.700 0.004 0.000 1.204 120 E HN 0.150 nan 8.360 nan 0.000 0.446 121 G N 1.317 110.130 108.800 0.021 0.000 2.178 121 G HA2 -0.156 3.810 3.960 0.010 0.000 0.147 121 G HA3 -0.156 3.810 3.960 0.010 0.000 0.147 121 G C -1.014 173.909 174.900 0.039 0.000 1.245 121 G CA -0.232 44.883 45.100 0.026 0.000 1.275 121 G HN 0.323 nan 8.290 nan 0.000 0.491 122 E N -1.068 119.162 120.200 0.051 0.000 2.407 122 E HA 0.752 5.108 4.350 0.010 0.000 0.279 122 E C -1.546 175.115 176.600 0.102 0.000 1.012 122 E CA -0.998 55.448 56.400 0.076 0.000 0.800 122 E CB 2.554 32.295 29.700 0.068 0.000 1.276 122 E HN 1.120 nan 8.360 nan 0.000 0.452 123 I N 0.928 121.583 120.570 0.143 0.000 2.722 123 I HA 0.553 4.729 4.170 0.010 0.000 0.295 123 I C -0.348 175.918 176.117 0.248 0.000 1.161 123 I CA -0.706 60.695 61.300 0.168 0.000 1.032 123 I CB 2.015 40.087 38.000 0.119 0.000 1.244 123 I HN 0.789 nan 8.210 nan 0.000 0.421 124 G N 4.788 113.758 108.800 0.283 0.000 2.432 124 G HA2 0.655 4.621 3.960 0.010 0.000 0.257 124 G HA3 0.655 4.621 3.960 0.010 0.000 0.257 124 G C -0.846 174.137 174.900 0.139 0.000 1.238 124 G CA 0.069 45.347 45.100 0.296 0.000 0.838 124 G HN 0.871 nan 8.290 nan 0.000 0.547 125 A N 0.641 123.536 122.820 0.125 0.000 2.556 125 A HA 0.801 5.127 4.320 0.010 0.000 0.294 125 A C -0.351 177.223 177.584 -0.016 0.000 1.091 125 A CA -0.326 51.720 52.037 0.016 0.000 0.704 125 A CB 1.752 20.686 19.000 -0.109 0.000 1.300 125 A HN 1.987 nan 8.150 nan 0.000 0.406 126 V N -0.808 119.085 119.914 -0.035 0.000 2.667 126 V HA 0.764 4.890 4.120 0.010 0.000 0.308 126 V C 0.822 176.933 176.094 0.028 0.000 1.048 126 V CA 0.324 62.632 62.300 0.013 0.000 0.928 126 V CB 1.116 32.987 31.823 0.081 0.000 1.004 126 V HN 1.398 nan 8.190 nan 0.000 0.444 127 T N 1.006 115.589 114.554 0.049 0.000 3.100 127 T HA 0.259 4.615 4.350 0.010 0.000 0.253 127 T C 0.667 175.389 174.700 0.036 0.000 1.118 127 T CA 0.097 62.218 62.100 0.035 0.000 1.058 127 T CB -0.565 68.335 68.868 0.053 0.000 0.953 127 T HN 0.552 nan 8.240 nan 0.000 0.515 128 L N 2.432 123.700 121.223 0.075 0.000 2.525 128 L HA 0.258 4.604 4.340 0.010 0.000 0.278 128 L C 0.160 177.032 176.870 0.003 0.000 1.218 128 L CA 0.020 54.864 54.840 0.006 0.000 0.878 128 L CB 0.136 42.297 42.059 0.170 0.000 1.127 128 L HN 0.212 nan 8.230 nan 0.000 0.492 129 D N 3.622 123.832 120.400 -0.317 0.000 2.454 129 D HA 0.397 5.043 4.640 0.010 0.000 0.247 129 D C -1.091 174.920 176.300 -0.482 0.000 1.129 129 D CA -0.233 53.652 54.000 -0.191 0.000 0.877 129 D CB 0.564 41.290 40.800 -0.124 0.000 1.082 129 D HN 0.054 nan 8.370 nan 0.000 0.537 130 F N 2.379 122.386 119.950 0.095 0.000 2.579 130 F HA 0.527 5.058 4.527 0.007 0.000 0.324 130 F C -1.624 174.213 175.800 0.062 0.000 1.058 130 F CA -2.071 55.928 58.000 -0.003 0.000 0.944 130 F CB 1.122 40.014 39.000 -0.179 0.000 1.245 130 F HN 0.116 nan 8.300 nan 0.000 0.477 131 P HA -0.033 nan 4.420 nan 0.000 0.269 131 P C 0.828 178.224 177.300 0.160 0.000 1.211 131 P CA 0.307 63.479 63.100 0.120 0.000 0.781 131 P CB 0.478 32.238 31.700 0.100 0.000 0.877 132 T N 0.190 114.806 114.554 0.103 0.000 3.007 132 T HA -0.050 4.306 4.350 0.010 0.000 0.270 132 T C 1.821 176.604 174.700 0.139 0.000 1.107 132 T CA 1.625 63.798 62.100 0.122 0.000 1.118 132 T CB -1.072 67.839 68.868 0.071 0.000 0.889 132 T HN 0.507 nan 8.240 nan 0.000 0.506 133 G N 0.048 108.923 108.800 0.124 0.000 2.598 133 G HA2 -0.059 3.907 3.960 0.010 0.000 0.215 133 G HA3 -0.059 3.907 3.960 0.010 0.000 0.215 133 G C 1.474 176.440 174.900 0.110 0.000 1.131 133 G CA 1.070 46.243 45.100 0.121 0.000 0.785 133 G HN 0.561 nan 8.290 nan 0.000 0.539 134 T N 1.003 115.633 114.554 0.125 0.000 3.067 134 T HA 0.077 4.433 4.350 0.010 0.000 0.261 134 T C 1.681 176.498 174.700 0.196 0.000 1.110 134 T CA 0.515 62.664 62.100 0.082 0.000 1.113 134 T CB -0.019 68.851 68.868 0.004 0.000 0.917 134 T HN 0.420 nan 8.240 nan 0.000 0.499 135 S N 0.999 116.861 115.700 0.271 0.000 2.549 135 S HA 0.420 4.896 4.470 0.010 0.000 0.286 135 S C 1.574 176.299 174.600 0.207 0.000 1.314 135 S CA 0.089 58.469 58.200 0.301 0.000 1.062 135 S CB 0.570 63.885 63.200 0.191 0.000 0.865 135 S HN 0.683 nan 8.310 nan 0.000 0.498 136 G N 2.016 110.943 108.800 0.213 0.000 2.217 136 G HA2 -0.258 3.708 3.960 0.010 0.000 0.246 136 G HA3 -0.258 3.708 3.960 0.010 0.000 0.246 136 G C 0.216 175.194 174.900 0.129 0.000 0.990 136 G CA -0.041 45.151 45.100 0.154 0.000 0.627 136 G HN 1.110 nan 8.290 nan 0.000 0.522 137 S N 3.474 119.255 115.700 0.135 0.000 2.563 137 S HA 0.400 4.876 4.470 0.010 0.000 0.294 137 S C -1.467 173.179 174.600 0.077 0.000 1.279 137 S CA 0.179 58.415 58.200 0.060 0.000 1.069 137 S CB 1.224 64.393 63.200 -0.053 0.000 0.828 137 S HN 0.515 nan 8.310 nan 0.000 0.497 138 P HA 0.383 nan 4.420 nan 0.000 0.276 138 P C -0.770 176.549 177.300 0.032 0.000 1.244 138 P CA -0.401 62.723 63.100 0.040 0.000 0.801 138 P CB 0.555 32.262 31.700 0.012 0.000 1.006 139 I N 1.089 121.688 120.570 0.048 0.000 2.465 139 I HA 0.353 4.528 4.170 0.010 0.000 0.291 139 I C 0.245 176.382 176.117 0.034 0.000 1.014 139 I CA -1.028 60.295 61.300 0.039 0.000 1.093 139 I CB 2.100 40.135 38.000 0.058 0.000 1.267 139 I HN 0.139 nan 8.210 nan 0.000 0.431 140 V N 1.538 121.463 119.914 0.019 0.000 2.960 140 V HA 0.710 4.836 4.120 0.010 0.000 0.315 140 V C -0.789 175.322 176.094 0.029 0.000 1.087 140 V CA -0.682 61.628 62.300 0.017 0.000 0.982 140 V CB 1.894 33.715 31.823 -0.004 0.000 1.039 140 V HN 0.756 nan 8.190 nan 0.000 0.437 141 D N 1.803 122.220 120.400 0.029 0.000 2.529 141 D HA 0.266 4.912 4.640 0.010 0.000 0.273 141 D C 1.022 177.331 176.300 0.015 0.000 1.197 141 D CA -0.374 53.653 54.000 0.046 0.000 1.070 141 D CB 0.853 41.690 40.800 0.062 0.000 1.134 141 D HN 0.746 nan 8.370 nan 0.000 0.590 142 K N -0.585 119.829 120.400 0.023 0.000 2.360 142 K HA -0.120 4.206 4.320 0.010 0.000 0.201 142 K C 0.501 177.095 176.600 -0.011 0.000 1.046 142 K CA 0.820 57.113 56.287 0.011 0.000 0.945 142 K CB -0.404 32.108 32.500 0.021 0.000 0.750 142 K HN 0.170 nan 8.250 nan 0.000 0.464 143 N N 0.727 119.407 118.700 -0.033 0.000 2.398 143 N HA 0.013 4.759 4.740 0.010 0.000 0.188 143 N C 0.928 176.403 175.510 -0.059 0.000 1.122 143 N CA 1.008 54.026 53.050 -0.054 0.000 0.866 143 N CB 0.761 39.194 38.487 -0.091 0.000 0.970 143 N HN 0.569 nan 8.380 nan 0.000 0.462 144 G N 0.831 109.602 108.800 -0.048 0.000 2.148 144 G HA2 -0.231 3.734 3.960 0.010 0.000 0.254 144 G HA3 -0.231 3.734 3.960 0.010 0.000 0.254 144 G C -0.566 174.298 174.900 -0.060 0.000 0.981 144 G CA -0.066 45.009 45.100 -0.042 0.000 0.670 144 G HN 0.246 nan 8.290 nan 0.000 0.528 145 D N 0.279 120.612 120.400 -0.111 0.000 2.351 145 D HA 0.389 5.034 4.640 0.010 0.000 0.251 145 D C 0.840 177.116 176.300 -0.042 0.000 1.137 145 D CA -0.127 53.780 54.000 -0.154 0.000 0.879 145 D CB 1.733 42.222 40.800 -0.519 0.000 1.181 145 D HN 0.090 nan 8.370 nan 0.000 0.448 146 V N 4.081 124.000 119.914 0.009 0.000 2.446 146 V HA 0.013 4.139 4.120 0.010 0.000 0.276 146 V C 1.620 177.769 176.094 0.092 0.000 1.030 146 V CA -0.008 62.305 62.300 0.022 0.000 1.033 146 V CB 0.199 31.996 31.823 -0.044 0.000 0.993 146 V HN 0.450 nan 8.190 nan 0.000 0.477 147 I N 2.063 122.700 120.570 0.111 0.000 3.883 147 I HA 0.680 4.856 4.170 0.010 0.000 0.326 147 I C 0.813 177.036 176.117 0.177 0.000 1.283 147 I CA 0.400 61.804 61.300 0.174 0.000 1.161 147 I CB 0.115 38.234 38.000 0.200 0.000 1.012 147 I HN 0.666 nan 8.210 nan 0.000 0.421 148 G N 1.091 109.979 108.800 0.147 0.000 2.341 148 G HA2 0.343 4.308 3.960 0.010 0.000 0.293 148 G HA3 0.343 4.308 3.960 0.010 0.000 0.293 148 G C -1.736 173.258 174.900 0.155 0.000 1.298 148 G CA -0.939 44.270 45.100 0.181 0.000 0.868 148 G HN 0.084 nan 8.290 nan 0.000 0.540 149 L N -0.257 121.078 121.223 0.187 0.000 2.333 149 L HA 0.517 4.863 4.340 0.010 0.000 0.269 149 L C -0.572 176.414 176.870 0.194 0.000 1.010 149 L CA -1.139 53.811 54.840 0.183 0.000 0.818 149 L CB 2.175 44.359 42.059 0.209 0.000 1.306 149 L HN 0.657 nan 8.230 nan 0.000 0.430 150 Y N 1.186 121.528 120.300 0.069 0.000 2.537 150 Y HA 0.373 4.929 4.550 0.010 0.000 0.339 150 Y C 0.649 176.597 175.900 0.079 0.000 1.066 150 Y CA -0.283 57.858 58.100 0.067 0.000 1.357 150 Y CB 0.740 39.238 38.460 0.063 0.000 1.175 150 Y HN 0.579 nan 8.280 nan 0.000 0.525 151 G N 5.119 113.717 108.800 -0.337 0.000 2.557 151 G HA2 0.112 4.078 3.960 0.010 0.000 0.292 151 G HA3 0.112 4.078 3.960 0.010 0.000 0.292 151 G C -0.670 174.020 174.900 -0.350 0.000 1.237 151 G CA -1.108 43.859 45.100 -0.223 0.000 0.978 151 G HN 0.829 nan 8.290 nan 0.000 0.498 152 N N -0.091 118.521 118.700 -0.146 0.000 2.513 152 N HA 0.287 5.033 4.740 0.010 0.000 0.268 152 N C 0.408 175.854 175.510 -0.105 0.000 1.180 152 N CA -0.026 52.967 53.050 -0.095 0.000 0.948 152 N CB 0.966 39.452 38.487 -0.002 0.000 1.083 152 N HN 0.557 nan 8.380 nan 0.000 0.455 153 G N 0.218 108.989 108.800 -0.049 0.000 2.491 153 G HA2 0.417 4.382 3.960 0.010 0.000 0.242 153 G HA3 0.417 4.382 3.960 0.010 0.000 0.242 153 G C 0.032 175.057 174.900 0.208 0.000 1.266 153 G CA -0.418 44.735 45.100 0.089 0.000 0.844 153 G HN 0.772 nan 8.290 nan 0.000 0.571 154 V N 1.228 121.183 119.914 0.069 0.000 2.715 154 V HA 0.664 4.789 4.120 0.010 0.000 0.310 154 V C 0.234 176.071 176.094 -0.428 0.000 1.054 154 V CA -1.409 60.835 62.300 -0.094 0.000 0.928 154 V CB 1.681 33.437 31.823 -0.113 0.000 1.007 154 V HN 0.735 nan 8.190 nan 0.000 0.437 155 I N 4.822 125.011 120.570 -0.634 0.000 2.529 155 I HA 0.332 4.508 4.170 0.010 0.000 0.284 155 I C 0.080 175.950 176.117 -0.412 0.000 1.082 155 I CA -0.243 60.542 61.300 -0.859 0.000 1.406 155 I CB 1.199 38.775 38.000 -0.707 0.000 1.405 155 I HN 0.659 nan 8.210 nan 0.000 0.548 156 M N 8.182 127.580 119.600 -0.338 0.000 2.471 156 M HA 0.356 4.841 4.480 0.010 0.000 0.309 156 M C -1.553 174.678 176.300 -0.115 0.000 1.186 156 M CA -2.402 52.796 55.300 -0.169 0.000 1.008 156 M CB -0.142 32.390 32.600 -0.113 0.000 1.551 156 M HN 0.297 nan 8.290 nan 0.000 0.477 157 P HA -0.185 nan 4.420 nan 0.000 0.218 157 P C 0.666 177.947 177.300 -0.032 0.000 1.152 157 P CA 1.514 64.591 63.100 -0.038 0.000 0.857 157 P CB -0.063 31.629 31.700 -0.013 0.000 0.787 158 N N -1.532 117.151 118.700 -0.028 0.000 2.398 158 N HA 0.054 4.800 4.740 0.010 0.000 0.188 158 N C 1.188 176.688 175.510 -0.017 0.000 1.122 158 N CA 0.883 53.924 53.050 -0.015 0.000 0.866 158 N CB -0.940 37.546 38.487 -0.002 0.000 0.970 158 N HN 0.205 nan 8.380 nan 0.000 0.462 159 G N -0.300 108.473 108.800 -0.045 0.000 2.159 159 G HA2 -0.309 3.657 3.960 0.010 0.000 0.256 159 G HA3 -0.309 3.657 3.960 0.010 0.000 0.256 159 G C 0.100 175.000 174.900 -0.001 0.000 0.977 159 G CA 0.557 45.636 45.100 -0.035 0.000 0.652 159 G HN 0.868 nan 8.290 nan 0.000 0.531 160 S N -0.886 114.802 115.700 -0.021 0.000 2.669 160 S HA 0.768 5.244 4.470 0.010 0.000 0.270 160 S C -0.271 174.301 174.600 -0.048 0.000 1.225 160 S CA -0.666 57.559 58.200 0.042 0.000 0.991 160 S CB 1.685 64.901 63.200 0.025 0.000 0.987 160 S HN 0.410 nan 8.310 nan 0.000 0.552 161 Y N 0.136 120.404 120.300 -0.054 0.000 2.468 161 Y HA 0.636 5.192 4.550 0.009 0.000 0.342 161 Y C 0.261 176.100 175.900 -0.101 0.000 1.021 161 Y CA -1.086 56.971 58.100 -0.072 0.000 1.079 161 Y CB 1.673 40.103 38.460 -0.050 0.000 1.226 161 Y HN 0.779 nan 8.280 nan 0.000 0.460 162 I N -1.199 119.330 120.570 -0.068 0.000 2.846 162 I HA 0.828 5.004 4.170 0.010 0.000 0.307 162 I C -0.900 175.137 176.117 -0.134 0.000 1.053 162 I CA -0.714 60.495 61.300 -0.152 0.000 1.050 162 I CB 2.424 40.161 38.000 -0.438 0.000 1.239 162 I HN 0.339 nan 8.210 nan 0.000 0.439 163 S N 2.314 117.921 115.700 -0.154 0.000 2.521 163 S HA 0.745 5.220 4.470 0.010 0.000 0.295 163 S C -0.156 174.323 174.600 -0.202 0.000 1.098 163 S CA -0.667 57.384 58.200 -0.248 0.000 0.999 163 S CB 1.785 64.629 63.200 -0.594 0.000 1.034 163 S HN 0.944 nan 8.310 nan 0.000 0.483 164 A N 2.655 125.372 122.820 -0.172 0.000 2.445 164 A HA 0.448 4.774 4.320 0.010 0.000 0.242 164 A C -0.019 177.533 177.584 -0.054 0.000 1.075 164 A CA -0.160 51.827 52.037 -0.084 0.000 0.777 164 A CB -0.308 18.664 19.000 -0.046 0.000 1.013 164 A HN 0.826 nan 8.150 nan 0.000 0.493 165 I N 2.841 123.415 120.570 0.006 0.000 2.347 165 I HA 0.085 4.261 4.170 0.010 0.000 0.294 165 I C -0.305 175.862 176.117 0.083 0.000 1.090 165 I CA -0.113 61.218 61.300 0.051 0.000 1.314 165 I CB 0.601 38.629 38.000 0.047 0.000 1.423 165 I HN 0.268 nan 8.210 nan 0.000 0.503 166 V N 6.741 126.712 119.914 0.094 0.000 2.455 166 V HA 0.270 4.396 4.120 0.010 0.000 0.273 166 V C 0.055 176.255 176.094 0.177 0.000 1.045 166 V CA -0.018 62.349 62.300 0.111 0.000 0.976 166 V CB 0.919 32.809 31.823 0.111 0.000 0.993 166 V HN 0.744 nan 8.190 nan 0.000 0.475 167 Q N 3.743 123.629 119.800 0.143 0.000 2.527 167 Q HA 0.725 5.071 4.340 0.010 0.000 0.280 167 Q C -0.617 175.421 176.000 0.064 0.000 0.977 167 Q CA 0.177 56.098 55.803 0.198 0.000 0.837 167 Q CB 2.241 31.116 28.738 0.228 0.000 1.454 167 Q HN 0.810 nan 8.270 nan 0.000 0.387 168 G N 1.003 109.812 108.800 0.015 0.000 2.827 168 G HA2 0.542 4.508 3.960 0.010 0.000 0.296 168 G HA3 0.542 4.508 3.960 0.010 0.000 0.296 168 G C -1.242 173.649 174.900 -0.015 0.000 1.362 168 G CA -0.709 44.330 45.100 -0.102 0.000 0.809 168 G HN 0.467 nan 8.290 nan 0.000 0.522 169 E N 0.457 120.614 120.200 -0.072 0.000 2.366 169 E HA 0.151 4.507 4.350 0.010 0.000 0.266 169 E C 0.401 177.039 176.600 0.063 0.000 1.051 169 E CA -0.403 55.995 56.400 -0.003 0.000 0.884 169 E CB 1.602 31.277 29.700 -0.041 0.000 1.006 169 E HN 0.497 nan 8.360 nan 0.000 0.417 170 R N 2.491 123.061 120.500 0.117 0.000 2.538 170 R HA 0.032 4.378 4.340 0.010 0.000 0.282 170 R C -0.145 176.160 176.300 0.008 0.000 1.009 170 R CA 0.496 56.666 56.100 0.117 0.000 1.063 170 R CB 0.341 30.657 30.300 0.027 0.000 0.945 170 R HN 0.424 nan 8.270 nan 0.000 0.414 171 M N 2.629 122.222 119.600 -0.012 0.000 2.644 171 M HA 0.274 4.760 4.480 0.010 0.000 0.316 171 M C -0.618 175.650 176.300 -0.053 0.000 1.200 171 M CA -0.900 54.339 55.300 -0.102 0.000 0.944 171 M CB 1.874 34.306 32.600 -0.280 0.000 1.691 171 M HN 0.545 nan 8.290 nan 0.000 0.471 172 D N 1.692 122.067 120.400 -0.041 0.000 2.264 172 D HA 0.231 4.877 4.640 0.010 0.000 0.249 172 D C -0.815 175.494 176.300 0.015 0.000 1.070 172 D CA -0.012 53.981 54.000 -0.012 0.000 0.912 172 D CB 1.326 42.123 40.800 -0.004 0.000 1.193 172 D HN 0.505 nan 8.370 nan 0.000 0.427 173 E N 1.445 121.653 120.200 0.013 0.000 2.210 173 E HA 0.390 4.745 4.350 0.010 0.000 0.266 173 E C -2.393 174.233 176.600 0.043 0.000 0.883 173 E CA -1.780 54.640 56.400 0.033 0.000 0.761 173 E CB 1.276 30.965 29.700 -0.018 0.000 1.156 173 E HN 0.110 nan 8.360 nan 0.000 0.412 174 P HA 0.144 nan 4.420 nan 0.000 0.271 174 P C -0.253 177.073 177.300 0.043 0.000 1.218 174 P CA -0.117 63.016 63.100 0.054 0.000 0.780 174 P CB 0.559 32.299 31.700 0.065 0.000 0.901 175 I N 3.625 124.214 120.570 0.031 0.000 2.742 175 I HA -0.028 4.147 4.170 0.010 0.000 0.287 175 I C -1.459 174.676 176.117 0.030 0.000 1.186 175 I CA -1.048 60.267 61.300 0.025 0.000 1.417 175 I CB -0.579 37.432 38.000 0.019 0.000 1.377 175 I HN 0.272 nan 8.210 nan 0.000 0.556 176 P HA 0.384 nan 4.420 nan 0.000 0.271 176 P C -1.045 176.271 177.300 0.027 0.000 1.216 176 P CA -0.326 62.793 63.100 0.032 0.000 0.776 176 P CB 1.010 32.725 31.700 0.026 0.000 0.881 177 A N 1.697 124.535 122.820 0.030 0.000 2.486 177 A HA 0.735 5.061 4.320 0.010 0.000 0.300 177 A C -0.094 177.505 177.584 0.025 0.000 1.048 177 A CA -0.327 51.724 52.037 0.024 0.000 0.696 177 A CB 1.627 20.640 19.000 0.022 0.000 1.278 177 A HN 0.594 nan 8.150 nan 0.000 0.405 178 G N 0.000 108.813 108.800 0.021 0.000 5.446 178 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 178 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 178 G CA 0.000 45.112 45.100 0.021 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925