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 2v5u_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIGLFYGTQT GKTESVAEII RDEFGNDVVT LHDVSQAEVT DLNDYQYLII DATA SEQUENCE GCPTWNIGEL QSDWEGLYSE LDDVDFNGKL VAYFGTGDQA GYADNFQDAI DATA SEQUENCE GILEEKISQR GGKTVGYWST DGYDFNDSKA LRNGKFVGLA LDEDNQSDLT DATA SEQUENCE DDRIKSWVAQ LKSEFGL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.698 176.600 0.163 0.000 0.988 3 K CA 0.000 56.366 56.287 0.132 0.000 0.838 3 K CB 0.000 32.554 32.500 0.091 0.000 1.064 4 I N 1.744 122.327 120.570 0.021 0.000 2.433 4 I HA 0.472 4.697 4.170 0.092 0.000 0.292 4 I C -0.106 175.811 176.117 -0.333 0.000 1.001 4 I CA -1.136 60.063 61.300 -0.168 0.000 1.119 4 I CB 1.946 39.699 38.000 -0.412 0.000 1.289 4 I HN 0.231 nan 8.210 nan 0.000 0.438 5 G N 6.704 115.059 108.800 -0.742 0.000 2.384 5 G HA2 0.553 4.568 3.960 0.092 0.000 0.316 5 G HA3 0.553 4.568 3.960 0.092 0.000 0.316 5 G C -1.021 173.739 174.900 -0.233 0.000 1.160 5 G CA -0.450 43.986 45.100 -1.107 0.000 0.936 5 G HN 0.561 nan 8.290 nan 0.000 0.455 6 L N 2.960 124.119 121.223 -0.106 0.000 2.255 6 L HA 0.574 4.969 4.340 0.092 0.000 0.289 6 L C -1.051 175.897 176.870 0.130 0.000 1.046 6 L CA -0.857 54.083 54.840 0.168 0.000 0.816 6 L CB 0.332 42.525 42.059 0.224 0.000 1.197 6 L HN 0.362 nan 8.230 nan 0.000 0.427 7 F N 5.797 125.908 119.950 0.269 0.000 2.361 7 F HA 0.352 4.935 4.527 0.094 0.000 0.364 7 F C -0.195 175.834 175.800 0.381 0.000 1.117 7 F CA -0.426 57.714 58.000 0.233 0.000 1.071 7 F CB 0.754 39.887 39.000 0.222 0.000 1.188 7 F HN 0.356 nan 8.300 nan 0.000 0.464 8 Y N 0.986 121.456 120.300 0.283 0.000 2.446 8 Y HA 0.934 5.538 4.550 0.090 0.000 0.345 8 Y C -0.280 175.707 175.900 0.145 0.000 0.984 8 Y CA -1.776 56.497 58.100 0.289 0.000 1.058 8 Y CB 1.397 40.011 38.460 0.258 0.000 1.220 8 Y HN 0.596 nan 8.280 nan 0.000 0.455 9 G N 0.667 109.675 108.800 0.348 0.000 2.453 9 G HA2 0.544 4.559 3.960 0.092 0.000 0.323 9 G HA3 0.544 4.559 3.960 0.092 0.000 0.323 9 G C -1.491 173.609 174.900 0.333 0.000 1.198 9 G CA -1.017 44.190 45.100 0.180 0.000 0.959 9 G HN 0.815 nan 8.290 nan 0.000 0.482 10 T N -0.503 114.190 114.554 0.232 0.000 2.993 10 T HA 0.343 4.748 4.350 0.092 0.000 0.312 10 T C 0.394 175.146 174.700 0.086 0.000 1.115 10 T CA -0.356 61.885 62.100 0.234 0.000 1.027 10 T CB 2.077 71.120 68.868 0.290 0.000 1.116 10 T HN 0.446 nan 8.240 nan 0.000 0.464 11 Q N 1.964 121.794 119.800 0.051 0.000 2.178 11 Q HA 0.163 4.558 4.340 0.092 0.000 0.195 11 Q C 1.809 177.791 176.000 -0.030 0.000 0.960 11 Q CA 2.081 57.768 55.803 -0.193 0.000 0.843 11 Q CB 0.199 28.395 28.738 -0.904 0.000 0.927 11 Q HN 0.771 nan 8.270 nan 0.000 0.487 12 T N -4.085 110.569 114.554 0.166 0.000 3.182 12 T HA 0.512 4.917 4.350 0.092 0.000 0.277 12 T C 0.992 175.778 174.700 0.144 0.000 1.013 12 T CA 0.242 62.444 62.100 0.169 0.000 0.900 12 T CB 0.731 69.762 68.868 0.271 0.000 1.098 12 T HN 0.444 nan 8.240 nan 0.000 0.543 13 G N 1.962 110.846 108.800 0.140 0.000 2.213 13 G HA2 -0.304 3.711 3.960 0.092 0.000 0.236 13 G HA3 -0.304 3.711 3.960 0.092 0.000 0.236 13 G C 0.939 175.893 174.900 0.090 0.000 0.991 13 G CA 0.347 45.509 45.100 0.104 0.000 0.629 13 G HN 0.537 nan 8.290 nan 0.000 0.517 14 K N -0.035 120.434 120.400 0.115 0.000 2.057 14 K HA 0.020 4.395 4.320 0.092 0.000 0.206 14 K C 2.558 179.209 176.600 0.085 0.000 1.050 14 K CA 1.683 58.021 56.287 0.085 0.000 0.935 14 K CB -0.287 32.264 32.500 0.085 0.000 0.715 14 K HN 0.368 nan 8.250 nan 0.000 0.439 15 T N 1.142 115.775 114.554 0.131 0.000 2.821 15 T HA -0.161 4.244 4.350 0.092 0.000 0.267 15 T C 1.741 176.491 174.700 0.083 0.000 1.046 15 T CA 1.224 63.435 62.100 0.186 0.000 1.139 15 T CB -0.081 68.908 68.868 0.201 0.000 0.871 15 T HN 0.362 nan 8.240 nan 0.000 0.454 16 E N 0.894 121.066 120.200 -0.047 0.000 2.077 16 E HA -0.156 4.249 4.350 0.092 0.000 0.193 16 E C 2.377 178.822 176.600 -0.260 0.000 0.989 16 E CA 1.288 57.453 56.400 -0.393 0.000 0.800 16 E CB -0.158 29.441 29.700 -0.169 0.000 0.746 16 E HN 0.432 nan 8.360 nan 0.000 0.452 17 S N -0.532 115.109 115.700 -0.098 0.000 2.402 17 S HA -0.091 4.434 4.470 0.092 0.000 0.229 17 S C 1.990 176.540 174.600 -0.083 0.000 1.021 17 S CA 1.137 59.294 58.200 -0.072 0.000 0.974 17 S CB -0.067 63.118 63.200 -0.025 0.000 0.800 17 S HN 0.213 nan 8.310 nan 0.000 0.484 18 V N 2.082 121.958 119.914 -0.064 0.000 2.453 18 V HA -0.012 4.163 4.120 0.092 0.000 0.247 18 V C 2.984 178.953 176.094 -0.209 0.000 1.048 18 V CA 1.484 63.724 62.300 -0.101 0.000 1.049 18 V CB -1.387 30.421 31.823 -0.026 0.000 0.672 18 V HN 0.620 nan 8.190 nan 0.000 0.457 19 A N 0.143 122.864 122.820 -0.165 0.000 1.883 19 A HA -0.280 4.095 4.320 0.092 0.000 0.217 19 A C 2.138 179.639 177.584 -0.137 0.000 1.186 19 A CA 2.081 54.020 52.037 -0.165 0.000 0.624 19 A CB -0.547 18.326 19.000 -0.212 0.000 0.822 19 A HN 0.623 nan 8.150 nan 0.000 0.444 20 E N -0.391 119.719 120.200 -0.149 0.000 2.097 20 E HA -0.210 4.195 4.350 0.092 0.000 0.196 20 E C 1.854 178.415 176.600 -0.063 0.000 1.000 20 E CA 1.342 57.690 56.400 -0.088 0.000 0.804 20 E CB -0.324 29.327 29.700 -0.083 0.000 0.740 20 E HN 0.564 nan 8.360 nan 0.000 0.454 21 I N 0.983 121.503 120.570 -0.083 0.000 2.179 21 I HA -0.235 3.990 4.170 0.092 0.000 0.242 21 I C 2.339 178.413 176.117 -0.071 0.000 1.088 21 I CA 1.188 62.443 61.300 -0.074 0.000 1.357 21 I CB -1.051 36.895 38.000 -0.091 0.000 1.051 21 I HN 0.149 nan 8.210 nan 0.000 0.409 22 I N 0.391 120.902 120.570 -0.099 0.000 2.099 22 I HA -0.344 3.881 4.170 0.092 0.000 0.239 22 I C 2.843 179.020 176.117 0.101 0.000 1.066 22 I CA 1.532 62.810 61.300 -0.038 0.000 1.324 22 I CB -0.496 37.455 38.000 -0.081 0.000 1.037 22 I HN 0.225 nan 8.210 nan 0.000 0.401 23 R N 1.013 121.568 120.500 0.091 0.000 2.113 23 R HA -0.249 4.146 4.340 0.092 0.000 0.244 23 R C 1.729 178.097 176.300 0.113 0.000 1.142 23 R CA 2.404 58.579 56.100 0.125 0.000 0.953 23 R CB -0.338 29.994 30.300 0.052 0.000 0.860 23 R HN 0.357 nan 8.270 nan 0.000 0.438 24 D N -0.203 120.224 120.400 0.045 0.000 2.224 24 D HA -0.114 4.581 4.640 0.092 0.000 0.205 24 D C 1.719 178.031 176.300 0.020 0.000 0.965 24 D CA 0.873 54.890 54.000 0.028 0.000 0.852 24 D CB -0.045 40.755 40.800 0.000 0.000 0.947 24 D HN 0.315 nan 8.370 nan 0.000 0.494 25 E N -0.191 120.003 120.200 -0.010 0.000 2.072 25 E HA -0.092 4.313 4.350 0.092 0.000 0.190 25 E C 1.592 178.139 176.600 -0.090 0.000 0.982 25 E CA 0.748 57.097 56.400 -0.084 0.000 0.803 25 E CB -0.250 29.346 29.700 -0.174 0.000 0.755 25 E HN 0.176 nan 8.360 nan 0.000 0.453 26 F N -0.155 119.787 119.950 -0.012 0.000 2.325 26 F HA 0.233 4.817 4.527 0.095 0.000 0.299 26 F C 1.144 176.945 175.800 0.002 0.000 1.090 26 F CA 1.265 59.263 58.000 -0.004 0.000 1.392 26 F CB 0.255 39.258 39.000 0.005 0.000 1.053 26 F HN 0.124 nan 8.300 nan 0.000 0.521 27 G N 0.709 109.617 108.800 0.180 0.000 3.226 27 G HA2 -0.205 3.810 3.960 0.092 0.000 0.685 27 G HA3 -0.205 3.810 3.960 0.092 0.000 0.685 27 G C 0.306 175.270 174.900 0.105 0.000 1.207 27 G CA -0.180 44.992 45.100 0.121 0.000 0.877 27 G HN 0.278 nan 8.290 nan 0.000 0.585 28 N N 1.130 119.868 118.700 0.063 0.000 2.463 28 N HA -0.090 4.706 4.740 0.092 0.000 0.181 28 N C 1.397 176.927 175.510 0.032 0.000 1.078 28 N CA 1.572 54.647 53.050 0.042 0.000 0.902 28 N CB -0.045 38.457 38.487 0.025 0.000 0.970 28 N HN 0.737 nan 8.380 nan 0.000 0.451 29 D N 0.900 121.322 120.400 0.037 0.000 2.144 29 D HA -0.099 4.596 4.640 0.092 0.000 0.200 29 D C 1.887 178.207 176.300 0.034 0.000 0.978 29 D CA 0.680 54.700 54.000 0.033 0.000 0.833 29 D CB -0.338 40.482 40.800 0.033 0.000 0.961 29 D HN 0.150 nan 8.370 nan 0.000 0.470 30 V N 0.745 120.681 119.914 0.036 0.000 2.407 30 V HA -0.045 4.130 4.120 0.092 0.000 0.245 30 V C 1.323 177.389 176.094 -0.047 0.000 1.041 30 V CA 0.637 62.938 62.300 0.001 0.000 1.040 30 V CB 0.123 31.952 31.823 0.010 0.000 0.671 30 V HN 0.042 nan 8.190 nan 0.000 0.455 31 V N 0.613 120.506 119.914 -0.035 0.000 2.370 31 V HA 0.350 4.525 4.120 0.092 0.000 0.283 31 V C -0.014 176.069 176.094 -0.018 0.000 1.023 31 V CA -0.255 62.008 62.300 -0.062 0.000 0.857 31 V CB 1.409 33.211 31.823 -0.035 0.000 0.985 31 V HN 0.327 nan 8.190 nan 0.000 0.443 32 T N 6.603 121.140 114.554 -0.028 0.000 2.744 32 T HA 0.511 4.916 4.350 0.092 0.000 0.291 32 T C -0.307 174.318 174.700 -0.124 0.000 0.957 32 T CA -0.374 61.694 62.100 -0.052 0.000 1.002 32 T CB 0.907 69.818 68.868 0.071 0.000 0.919 32 T HN 0.183 nan 8.240 nan 0.000 0.468 33 L N 4.348 125.483 121.223 -0.147 0.000 2.350 33 L HA 0.355 4.750 4.340 0.092 0.000 0.275 33 L C 0.399 177.057 176.870 -0.354 0.000 1.099 33 L CA -0.012 54.786 54.840 -0.070 0.000 0.808 33 L CB 0.223 42.336 42.059 0.090 0.000 1.149 33 L HN 0.642 nan 8.230 nan 0.000 0.442 34 H N 1.441 120.308 119.070 -0.338 0.000 2.924 34 H HA 0.149 4.761 4.556 0.094 0.000 0.333 34 H C -1.158 173.764 175.328 -0.677 0.000 0.979 34 H CA -0.894 54.830 56.048 -0.541 0.000 1.326 34 H CB 2.089 31.233 29.762 -1.031 0.000 1.600 34 H HN 0.462 nan 8.280 nan 0.000 0.520 35 D N 3.265 123.312 120.400 -0.589 0.000 2.339 35 D HA -0.015 4.680 4.640 0.092 0.000 0.256 35 D C 1.408 177.403 176.300 -0.509 0.000 1.214 35 D CA -0.267 53.189 54.000 -0.907 0.000 0.877 35 D CB 1.345 41.841 40.800 -0.507 0.000 1.111 35 D HN 0.384 nan 8.370 nan 0.000 0.478 36 V N 2.192 121.775 119.914 -0.551 0.000 3.241 36 V HA -0.133 4.042 4.120 0.092 0.000 0.269 36 V C 1.867 177.756 176.094 -0.343 0.000 1.151 36 V CA 1.473 63.490 62.300 -0.471 0.000 1.158 36 V CB -1.123 30.130 31.823 -0.949 0.000 0.764 36 V HN 0.547 nan 8.190 nan 0.000 0.508 37 S N 0.887 116.420 115.700 -0.277 0.000 2.442 37 S HA -0.215 4.310 4.470 0.092 0.000 0.236 37 S C 1.712 176.236 174.600 -0.125 0.000 1.007 37 S CA 1.521 59.619 58.200 -0.171 0.000 0.965 37 S CB -0.516 62.607 63.200 -0.129 0.000 0.773 37 S HN 0.793 nan 8.310 nan 0.000 0.504 38 Q N 0.439 120.162 119.800 -0.128 0.000 2.217 38 Q HA 0.547 4.942 4.340 0.092 0.000 0.217 38 Q C 0.321 176.294 176.000 -0.045 0.000 0.844 38 Q CA 0.088 55.845 55.803 -0.077 0.000 0.957 38 Q CB 0.867 29.564 28.738 -0.070 0.000 1.127 38 Q HN 0.641 nan 8.270 nan 0.000 0.503 39 A N 0.863 123.648 122.820 -0.059 0.000 2.295 39 A HA 0.491 4.866 4.320 0.092 0.000 0.318 39 A C -0.615 176.961 177.584 -0.013 0.000 1.134 39 A CA -0.411 51.631 52.037 0.009 0.000 0.827 39 A CB 0.987 20.029 19.000 0.071 0.000 1.136 39 A HN 0.042 nan 8.150 nan 0.000 0.493 40 E N 0.347 120.558 120.200 0.017 0.000 2.231 40 E HA 0.358 4.763 4.350 0.092 0.000 0.277 40 E C 0.685 177.262 176.600 -0.037 0.000 0.999 40 E CA -0.297 56.096 56.400 -0.013 0.000 0.827 40 E CB 1.686 31.383 29.700 -0.005 0.000 1.101 40 E HN 0.318 nan 8.360 nan 0.000 0.393 41 V N 3.178 123.058 119.914 -0.056 0.000 2.568 41 V HA -0.223 3.952 4.120 0.092 0.000 0.253 41 V C 1.734 177.755 176.094 -0.122 0.000 1.072 41 V CA 2.670 64.924 62.300 -0.077 0.000 1.084 41 V CB -0.530 31.274 31.823 -0.032 0.000 0.676 41 V HN 0.958 nan 8.190 nan 0.000 0.469 42 T N -3.871 110.626 114.554 -0.095 0.000 3.088 42 T HA -0.092 4.313 4.350 0.092 0.000 0.259 42 T C 1.382 176.020 174.700 -0.105 0.000 1.122 42 T CA 0.855 62.887 62.100 -0.114 0.000 1.095 42 T CB -0.396 68.422 68.868 -0.083 0.000 0.930 42 T HN 0.475 nan 8.240 nan 0.000 0.508 43 D N 2.018 122.383 120.400 -0.058 0.000 2.182 43 D HA -0.047 4.648 4.640 0.092 0.000 0.201 43 D C 1.915 178.199 176.300 -0.026 0.000 0.986 43 D CA 0.775 54.792 54.000 0.029 0.000 0.847 43 D CB -0.399 40.516 40.800 0.193 0.000 0.942 43 D HN 0.413 nan 8.370 nan 0.000 0.467 44 L N 0.437 121.455 121.223 -0.342 0.000 2.261 44 L HA -0.152 4.243 4.340 0.092 0.000 0.216 44 L C 1.756 178.501 176.870 -0.208 0.000 1.114 44 L CA 0.868 55.431 54.840 -0.461 0.000 0.777 44 L CB -0.525 41.237 42.059 -0.496 0.000 0.910 44 L HN 0.010 nan 8.230 nan 0.000 0.440 45 N N -0.348 118.220 118.700 -0.219 0.000 2.520 45 N HA -0.147 4.648 4.740 0.092 0.000 0.185 45 N C 0.732 176.137 175.510 -0.175 0.000 1.068 45 N CA 0.481 53.404 53.050 -0.211 0.000 0.911 45 N CB 0.079 38.448 38.487 -0.196 0.000 0.961 45 N HN 0.299 nan 8.380 nan 0.000 0.446 46 D N -0.709 119.590 120.400 -0.168 0.000 2.349 46 D HA 0.001 4.696 4.640 0.092 0.000 0.224 46 D C -0.681 175.233 176.300 -0.642 0.000 1.029 46 D CA 0.767 54.533 54.000 -0.390 0.000 0.879 46 D CB 0.196 40.725 40.800 -0.452 0.000 0.906 46 D HN 0.269 nan 8.370 nan 0.000 0.528 47 Y N -0.123 120.122 120.300 -0.092 0.000 2.470 47 Y HA 0.230 4.828 4.550 0.080 0.000 0.341 47 Y C 1.089 176.868 175.900 -0.201 0.000 1.021 47 Y CA -0.847 57.185 58.100 -0.113 0.000 1.025 47 Y CB 1.653 40.106 38.460 -0.011 0.000 1.266 47 Y HN -0.343 nan 8.280 nan 0.000 0.448 48 Q N 1.236 120.903 119.800 -0.222 0.000 2.402 48 Q HA 0.080 4.476 4.340 0.092 0.000 0.206 48 Q C -0.871 174.830 176.000 -0.499 0.000 0.919 48 Q CA 0.697 56.253 55.803 -0.412 0.000 0.923 48 Q CB 0.627 29.004 28.738 -0.602 0.000 1.048 48 Q HN 0.580 nan 8.270 nan 0.000 0.515 49 Y N 0.484 120.692 120.300 -0.152 0.000 2.328 49 Y HA 0.460 5.056 4.550 0.077 0.000 0.333 49 Y C -0.206 175.510 175.900 -0.307 0.000 0.958 49 Y CA -0.813 56.992 58.100 -0.491 0.000 1.167 49 Y CB 0.884 38.682 38.460 -1.103 0.000 1.151 49 Y HN -0.147 nan 8.280 nan 0.000 0.470 50 L N 4.748 125.985 121.223 0.024 0.000 2.346 50 L HA 0.658 5.053 4.340 0.092 0.000 0.274 50 L C -0.670 176.309 176.870 0.181 0.000 1.007 50 L CA -0.785 54.113 54.840 0.098 0.000 0.818 50 L CB 2.225 44.365 42.059 0.134 0.000 1.284 50 L HN 0.505 nan 8.230 nan 0.000 0.424 51 I N 3.829 124.529 120.570 0.215 0.000 2.389 51 I HA 0.352 4.577 4.170 0.092 0.000 0.288 51 I C -0.700 175.606 176.117 0.315 0.000 0.999 51 I CA -0.469 61.011 61.300 0.301 0.000 1.129 51 I CB 1.935 40.188 38.000 0.422 0.000 1.288 51 I HN 0.306 nan 8.210 nan 0.000 0.444 52 I N 5.547 126.175 120.570 0.098 0.000 2.328 52 I HA 0.378 4.603 4.170 0.092 0.000 0.287 52 I C 0.589 176.657 176.117 -0.082 0.000 1.012 52 I CA -0.178 61.165 61.300 0.071 0.000 1.195 52 I CB 1.160 39.022 38.000 -0.229 0.000 1.350 52 I HN 0.593 nan 8.210 nan 0.000 0.464 53 G N 5.059 113.796 108.800 -0.106 0.000 2.368 53 G HA2 0.501 4.516 3.960 0.092 0.000 0.320 53 G HA3 0.501 4.516 3.960 0.092 0.000 0.320 53 G C -1.184 173.590 174.900 -0.210 0.000 1.158 53 G CA -0.291 44.266 45.100 -0.906 0.000 0.912 53 G HN 0.647 nan 8.290 nan 0.000 0.456 54 C N 5.516 124.608 119.300 -0.346 0.000 2.705 54 C HA 0.648 5.163 4.460 0.092 0.000 0.369 54 C C -2.508 172.406 174.990 -0.127 0.000 1.069 54 C CA -1.400 57.554 59.018 -0.107 0.000 1.260 54 C CB 1.921 29.474 27.740 -0.312 0.000 1.764 54 C HN 0.637 nan 8.230 nan 0.000 0.469 55 P HA 0.291 nan 4.420 nan 0.000 0.276 55 P C -0.581 176.700 177.300 -0.033 0.000 1.244 55 P CA 0.265 63.346 63.100 -0.031 0.000 0.801 55 P CB 0.826 32.580 31.700 0.088 0.000 1.006 56 T N 2.134 116.557 114.554 -0.220 0.000 2.806 56 T HA 0.287 4.692 4.350 0.092 0.000 0.290 56 T C -0.550 173.930 174.700 -0.368 0.000 0.966 56 T CA 0.130 62.101 62.100 -0.215 0.000 1.060 56 T CB 0.207 68.913 68.868 -0.269 0.000 0.927 56 T HN 0.371 nan 8.240 nan 0.000 0.485 57 W N 1.408 122.611 121.300 -0.161 0.000 2.799 57 W HA 0.389 5.103 4.660 0.090 0.000 0.349 57 W C 0.227 176.650 176.519 -0.160 0.000 1.100 57 W CA -0.760 56.490 57.345 -0.158 0.000 1.174 57 W CB 0.881 30.289 29.460 -0.087 0.000 1.427 57 W HN 0.605 nan 8.180 nan 0.000 0.547 58 N N 2.852 121.645 118.700 0.155 0.000 2.716 58 N HA -0.253 4.542 4.740 0.092 0.000 0.250 58 N C -0.513 175.003 175.510 0.011 0.000 1.033 58 N CA 1.681 54.788 53.050 0.095 0.000 0.727 58 N CB -1.796 36.777 38.487 0.143 0.000 0.950 58 N HN 0.671 nan 8.380 nan 0.000 0.541 59 I N -2.456 118.046 120.570 -0.113 0.000 7.505 59 I HA -0.264 3.961 4.170 0.092 0.000 0.126 59 I C 1.179 177.285 176.117 -0.017 0.000 1.838 59 I CA 0.964 62.251 61.300 -0.021 0.000 2.047 59 I CB -1.672 36.399 38.000 0.118 0.000 3.658 59 I HN 0.553 nan 8.210 nan 0.000 0.172 60 G N 2.025 110.786 108.800 -0.065 0.000 2.157 60 G HA2 -0.203 3.812 3.960 0.092 0.000 0.248 60 G HA3 -0.203 3.812 3.960 0.092 0.000 0.248 60 G C 0.073 174.937 174.900 -0.061 0.000 0.979 60 G CA 0.296 45.366 45.100 -0.050 0.000 0.650 60 G HN 0.637 nan 8.290 nan 0.000 0.529 61 E N 0.044 120.220 120.200 -0.040 0.000 2.222 61 E HA 0.583 4.988 4.350 0.092 0.000 0.272 61 E C 0.900 177.491 176.600 -0.015 0.000 0.982 61 E CA -0.845 55.540 56.400 -0.025 0.000 0.842 61 E CB 1.356 31.070 29.700 0.023 0.000 1.144 61 E HN 0.333 nan 8.360 nan 0.000 0.397 62 L N 1.686 122.882 121.223 -0.044 0.000 2.461 62 L HA 0.003 4.398 4.340 0.092 0.000 0.272 62 L C 1.183 178.122 176.870 0.114 0.000 1.197 62 L CA -0.103 54.738 54.840 0.003 0.000 0.836 62 L CB 0.047 42.091 42.059 -0.025 0.000 1.105 62 L HN 0.340 nan 8.230 nan 0.000 0.477 63 Q N 1.733 121.654 119.800 0.202 0.000 2.369 63 Q HA -0.074 4.322 4.340 0.092 0.000 0.295 63 Q C 1.158 177.220 176.000 0.104 0.000 1.075 63 Q CA 0.729 56.653 55.803 0.201 0.000 0.941 63 Q CB 1.167 30.077 28.738 0.286 0.000 1.260 63 Q HN 0.846 nan 8.270 nan 0.000 0.417 64 S N 2.999 118.683 115.700 -0.027 0.000 2.382 64 S HA -0.170 4.355 4.470 0.092 0.000 0.228 64 S C 0.977 175.580 174.600 0.004 0.000 1.027 64 S CA 1.536 59.720 58.200 -0.026 0.000 0.991 64 S CB -0.011 63.134 63.200 -0.092 0.000 0.823 64 S HN 0.704 nan 8.310 nan 0.000 0.469 65 D N 0.499 120.887 120.400 -0.020 0.000 2.117 65 D HA -0.070 4.625 4.640 0.092 0.000 0.197 65 D C 1.492 177.769 176.300 -0.039 0.000 0.987 65 D CA 1.028 54.989 54.000 -0.064 0.000 0.829 65 D CB -0.446 40.268 40.800 -0.144 0.000 0.961 65 D HN 0.618 nan 8.370 nan 0.000 0.460 66 W N 1.610 122.922 121.300 0.019 0.000 2.388 66 W HA -0.107 4.606 4.660 0.088 0.000 0.294 66 W C 2.515 179.079 176.519 0.075 0.000 1.212 66 W CA 0.682 58.058 57.345 0.052 0.000 1.271 66 W CB -0.001 29.488 29.460 0.048 0.000 1.126 66 W HN 0.041 nan 8.180 nan 0.000 0.535 67 E N -0.221 120.149 120.200 0.283 0.000 2.070 67 E HA -0.211 4.194 4.350 0.092 0.000 0.197 67 E C 2.428 179.141 176.600 0.189 0.000 1.004 67 E CA 1.827 58.333 56.400 0.177 0.000 0.805 67 E CB -0.691 29.056 29.700 0.077 0.000 0.744 67 E HN 0.249 nan 8.360 nan 0.000 0.451 68 G N 0.883 109.757 108.800 0.122 0.000 2.446 68 G HA2 -0.260 3.755 3.960 0.092 0.000 0.217 68 G HA3 -0.260 3.755 3.960 0.092 0.000 0.217 68 G C 1.538 176.502 174.900 0.106 0.000 1.168 68 G CA 0.606 45.756 45.100 0.084 0.000 0.771 68 G HN 0.231 nan 8.290 nan 0.000 0.551 69 L N -0.816 120.480 121.223 0.120 0.000 2.201 69 L HA -0.017 4.378 4.340 0.092 0.000 0.212 69 L C 2.547 179.569 176.870 0.254 0.000 1.105 69 L CA 1.028 55.947 54.840 0.131 0.000 0.775 69 L CB -0.354 41.728 42.059 0.039 0.000 0.913 69 L HN 0.398 nan 8.230 nan 0.000 0.440 70 Y N 0.628 121.064 120.300 0.227 0.000 2.224 70 Y HA -0.268 4.338 4.550 0.093 0.000 0.289 70 Y C 2.627 178.593 175.900 0.110 0.000 1.146 70 Y CA 1.818 60.031 58.100 0.188 0.000 1.182 70 Y CB -0.021 38.528 38.460 0.148 0.000 0.983 70 Y HN 0.098 nan 8.280 nan 0.000 0.524 71 S N 0.200 116.015 115.700 0.193 0.000 2.507 71 S HA -0.124 4.401 4.470 0.092 0.000 0.235 71 S C 1.111 175.719 174.600 0.013 0.000 0.988 71 S CA 1.319 59.578 58.200 0.098 0.000 0.944 71 S CB -0.257 63.014 63.200 0.118 0.000 0.762 71 S HN 0.668 nan 8.310 nan 0.000 0.526 72 E N 0.437 120.645 120.200 0.013 0.000 2.562 72 E HA 0.254 4.659 4.350 0.092 0.000 0.214 72 E C 1.187 177.788 176.600 0.003 0.000 0.979 72 E CA -0.197 56.204 56.400 0.003 0.000 1.002 72 E CB -0.145 29.562 29.700 0.013 0.000 1.048 72 E HN 0.348 nan 8.360 nan 0.000 0.488 73 L N 1.545 122.761 121.223 -0.012 0.000 2.189 73 L HA -0.214 4.181 4.340 0.092 0.000 0.214 73 L C 1.631 178.543 176.870 0.071 0.000 1.097 73 L CA 1.090 55.970 54.840 0.068 0.000 0.764 73 L CB -0.319 41.717 42.059 -0.040 0.000 0.900 73 L HN 0.055 nan 8.230 nan 0.000 0.436 74 D N 0.085 120.475 120.400 -0.016 0.000 2.221 74 D HA -0.171 4.524 4.640 0.092 0.000 0.204 74 D C 1.367 177.667 176.300 0.001 0.000 0.982 74 D CA 1.075 55.070 54.000 -0.007 0.000 0.857 74 D CB -0.122 40.661 40.800 -0.028 0.000 0.934 74 D HN 0.354 nan 8.370 nan 0.000 0.475 75 D N -0.584 119.809 120.400 -0.011 0.000 2.340 75 D HA 0.028 4.723 4.640 0.092 0.000 0.220 75 D C 0.071 176.330 176.300 -0.069 0.000 1.039 75 D CA 0.135 54.114 54.000 -0.034 0.000 0.866 75 D CB 0.614 41.391 40.800 -0.037 0.000 0.913 75 D HN 0.037 nan 8.370 nan 0.000 0.523 76 V N 0.499 120.367 119.914 -0.077 0.000 2.769 76 V HA 0.297 4.472 4.120 0.092 0.000 0.312 76 V C -0.585 175.377 176.094 -0.220 0.000 1.061 76 V CA -1.047 61.115 62.300 -0.231 0.000 0.931 76 V CB 2.675 34.249 31.823 -0.415 0.000 1.010 76 V HN -0.194 nan 8.190 nan 0.000 0.433 77 D N 1.303 121.522 120.400 -0.301 0.000 2.344 77 D HA 0.457 5.152 4.640 0.092 0.000 0.239 77 D C -0.194 175.923 176.300 -0.305 0.000 1.064 77 D CA -0.297 53.602 54.000 -0.168 0.000 0.829 77 D CB 1.324 42.059 40.800 -0.107 0.000 1.129 77 D HN 0.335 nan 8.370 nan 0.000 0.506 78 F N 1.203 121.139 119.950 -0.023 0.000 2.695 78 F HA 0.217 4.779 4.527 0.060 0.000 0.303 78 F C 1.200 177.000 175.800 -0.000 0.000 1.091 78 F CA -0.529 57.464 58.000 -0.013 0.000 1.300 78 F CB 0.048 39.050 39.000 0.002 0.000 1.071 78 F HN 0.177 nan 8.300 nan 0.000 0.578 79 N N 0.953 119.726 118.700 0.122 0.000 2.407 79 N HA 0.084 4.879 4.740 0.092 0.000 0.250 79 N C 1.399 176.940 175.510 0.052 0.000 1.236 79 N CA 1.434 54.535 53.050 0.085 0.000 0.879 79 N CB 0.636 39.155 38.487 0.052 0.000 1.088 79 N HN 0.422 nan 8.380 nan 0.000 0.450 80 G N 1.034 109.871 108.800 0.062 0.000 2.184 80 G HA2 -0.315 3.700 3.960 0.092 0.000 0.264 80 G HA3 -0.315 3.700 3.960 0.092 0.000 0.264 80 G C -0.051 174.872 174.900 0.038 0.000 0.975 80 G CA 0.409 45.534 45.100 0.041 0.000 0.642 80 G HN 0.576 nan 8.290 nan 0.000 0.536 81 K N 0.098 120.545 120.400 0.079 0.000 2.110 81 K HA 0.684 5.059 4.320 0.092 0.000 0.263 81 K C 0.289 177.003 176.600 0.189 0.000 0.975 81 K CA -0.667 55.676 56.287 0.094 0.000 0.895 81 K CB 1.443 34.026 32.500 0.139 0.000 1.060 81 K HN 0.174 nan 8.250 nan 0.000 0.448 82 L N 2.493 123.877 121.223 0.269 0.000 2.295 82 L HA 0.481 4.876 4.340 0.092 0.000 0.285 82 L C -0.598 176.534 176.870 0.436 0.000 1.035 82 L CA -1.147 53.939 54.840 0.411 0.000 0.806 82 L CB 1.414 43.852 42.059 0.632 0.000 1.214 82 L HN 0.268 nan 8.230 nan 0.000 0.426 83 V N 1.949 122.052 119.914 0.315 0.000 2.525 83 V HA 0.691 4.866 4.120 0.092 0.000 0.299 83 V C 0.009 176.110 176.094 0.012 0.000 1.034 83 V CA -0.553 61.823 62.300 0.127 0.000 0.863 83 V CB 1.608 33.419 31.823 -0.019 0.000 0.999 83 V HN 0.882 nan 8.190 nan 0.000 0.423 84 A N 4.193 126.989 122.820 -0.040 0.000 2.325 84 A HA 0.946 5.321 4.320 0.092 0.000 0.333 84 A C -1.516 175.947 177.584 -0.203 0.000 1.155 84 A CA -0.473 51.562 52.037 -0.004 0.000 0.814 84 A CB 1.067 20.061 19.000 -0.010 0.000 1.206 84 A HN 0.736 nan 8.150 nan 0.000 0.482 85 Y N 0.131 120.659 120.300 0.379 0.000 2.462 85 Y HA 0.624 5.226 4.550 0.087 0.000 0.346 85 Y C -0.400 175.585 175.900 0.142 0.000 0.976 85 Y CA -0.612 57.593 58.100 0.175 0.000 1.044 85 Y CB 2.056 40.480 38.460 -0.061 0.000 1.230 85 Y HN 0.737 nan 8.280 nan 0.000 0.455 86 F N -0.519 119.439 119.950 0.013 0.000 2.613 86 F HA 1.015 5.595 4.527 0.087 0.000 0.310 86 F C -0.574 175.084 175.800 -0.236 0.000 1.085 86 F CA -1.413 56.401 58.000 -0.311 0.000 0.945 86 F CB 1.693 40.394 39.000 -0.498 0.000 1.298 86 F HN 0.592 nan 8.300 nan 0.000 0.455 87 G N 0.267 108.892 108.800 -0.291 0.000 2.659 87 G HA2 0.569 4.584 3.960 0.092 0.000 0.296 87 G HA3 0.569 4.584 3.960 0.092 0.000 0.296 87 G C -1.438 173.332 174.900 -0.216 0.000 1.369 87 G CA -0.735 44.163 45.100 -0.335 0.000 0.937 87 G HN 0.986 nan 8.290 nan 0.000 0.485 88 T N -1.494 112.975 114.554 -0.141 0.000 2.907 88 T HA 0.834 5.239 4.350 0.092 0.000 0.284 88 T C 0.441 175.029 174.700 -0.187 0.000 1.004 88 T CA 0.014 62.050 62.100 -0.106 0.000 1.063 88 T CB 1.916 70.779 68.868 -0.008 0.000 0.992 88 T HN 1.558 nan 8.240 nan 0.000 0.483 89 G N 0.448 109.183 108.800 -0.107 0.000 2.600 89 G HA2 0.500 4.515 3.960 0.092 0.000 0.293 89 G HA3 0.500 4.515 3.960 0.092 0.000 0.293 89 G C -2.073 172.950 174.900 0.205 0.000 1.408 89 G CA -0.757 44.303 45.100 -0.068 0.000 0.782 89 G HN 0.765 nan 8.290 nan 0.000 0.482 90 D N -0.223 120.348 120.400 0.285 0.000 2.389 90 D HA 0.186 4.881 4.640 0.092 0.000 0.256 90 D C 1.351 177.809 176.300 0.263 0.000 1.239 90 D CA -0.533 53.622 54.000 0.258 0.000 0.925 90 D CB 1.375 42.311 40.800 0.226 0.000 1.145 90 D HN 0.491 nan 8.370 nan 0.000 0.542 91 Q N 2.435 122.186 119.800 -0.082 0.000 2.291 91 Q HA -0.073 4.322 4.340 0.092 0.000 0.205 91 Q C 1.043 176.965 176.000 -0.129 0.000 0.970 91 Q CA 1.128 56.675 55.803 -0.427 0.000 0.876 91 Q CB 0.105 28.241 28.738 -1.002 0.000 0.935 91 Q HN 0.313 nan 8.270 nan 0.000 0.455 92 A N 1.457 124.231 122.820 -0.076 0.000 1.903 92 A HA 0.140 4.515 4.320 0.092 0.000 0.213 92 A C 2.334 179.842 177.584 -0.127 0.000 1.185 92 A CA 0.995 52.986 52.037 -0.076 0.000 0.628 92 A CB -0.849 18.115 19.000 -0.060 0.000 0.830 92 A HN 0.525 nan 8.150 nan 0.000 0.446 93 G N -2.017 106.683 108.800 -0.167 0.000 2.448 93 G HA2 0.043 4.058 3.960 0.092 0.000 0.218 93 G HA3 0.043 4.058 3.960 0.092 0.000 0.218 93 G C 0.448 174.771 174.900 -0.961 0.000 1.135 93 G CA 0.808 45.589 45.100 -0.532 0.000 0.784 93 G HN 0.514 nan 8.290 nan 0.000 0.543 94 Y N -0.612 119.701 120.300 0.022 0.000 2.501 94 Y HA 0.549 5.154 4.550 0.092 0.000 0.331 94 Y C 1.391 177.355 175.900 0.107 0.000 0.950 94 Y CA -0.725 57.407 58.100 0.054 0.000 1.120 94 Y CB 0.491 38.978 38.460 0.045 0.000 1.154 94 Y HN 0.115 nan 8.280 nan 0.000 0.630 95 A N -0.638 122.253 122.820 0.118 0.000 2.125 95 A HA -0.136 4.239 4.320 0.092 0.000 0.219 95 A C 1.525 179.250 177.584 0.234 0.000 1.156 95 A CA 1.834 53.967 52.037 0.161 0.000 0.671 95 A CB -0.089 18.948 19.000 0.062 0.000 0.794 95 A HN 0.418 nan 8.150 nan 0.000 0.459 96 D N -0.778 119.737 120.400 0.191 0.000 2.354 96 D HA 0.046 4.741 4.640 0.092 0.000 0.209 96 D C -0.047 176.374 176.300 0.201 0.000 1.015 96 D CA 0.592 54.698 54.000 0.178 0.000 0.867 96 D CB -0.026 40.843 40.800 0.116 0.000 0.933 96 D HN 0.549 nan 8.370 nan 0.000 0.520 97 N N -0.451 118.391 118.700 0.237 0.000 2.547 97 N HA 0.075 4.870 4.740 0.092 0.000 0.285 97 N C -0.850 174.755 175.510 0.159 0.000 1.600 97 N CA -0.407 52.740 53.050 0.163 0.000 0.872 97 N CB 0.548 39.102 38.487 0.111 0.000 1.412 97 N HN -0.094 nan 8.380 nan 0.000 0.489 98 F N 2.546 122.528 119.950 0.054 0.000 2.502 98 F HA 0.156 4.740 4.527 0.094 0.000 0.371 98 F C 0.738 176.410 175.800 -0.214 0.000 1.083 98 F CA 0.260 58.224 58.000 -0.060 0.000 1.174 98 F CB 0.373 39.350 39.000 -0.037 0.000 1.096 98 F HN 0.176 nan 8.300 nan 0.000 0.545 99 Q N 3.021 122.385 119.800 -0.725 0.000 2.493 99 Q HA -0.275 4.120 4.340 0.092 0.000 0.260 99 Q C 0.945 176.673 176.000 -0.453 0.000 0.905 99 Q CA 1.182 56.498 55.803 -0.811 0.000 1.140 99 Q CB -1.901 26.071 28.738 -1.276 0.000 1.435 99 Q HN 0.789 nan 8.270 nan 0.000 0.581 100 D N 0.023 120.257 120.400 -0.276 0.000 2.133 100 D HA -0.141 4.554 4.640 0.092 0.000 0.195 100 D C 1.753 177.918 176.300 -0.226 0.000 0.997 100 D CA 1.862 55.750 54.000 -0.186 0.000 0.840 100 D CB -0.122 40.608 40.800 -0.116 0.000 0.947 100 D HN 0.536 nan 8.370 nan 0.000 0.452 101 A N 1.185 123.858 122.820 -0.245 0.000 1.873 101 A HA -0.203 4.172 4.320 0.092 0.000 0.218 101 A C 2.377 179.781 177.584 -0.299 0.000 1.193 101 A CA 2.014 53.905 52.037 -0.243 0.000 0.629 101 A CB -1.053 17.827 19.000 -0.200 0.000 0.826 101 A HN 0.461 nan 8.150 nan 0.000 0.447 102 I N -2.029 118.341 120.570 -0.334 0.000 2.335 102 I HA -0.087 4.138 4.170 0.092 0.000 0.251 102 I C 2.239 178.101 176.117 -0.424 0.000 1.129 102 I CA 1.566 62.652 61.300 -0.357 0.000 1.402 102 I CB -1.177 36.639 38.000 -0.305 0.000 1.069 102 I HN 0.184 nan 8.210 nan 0.000 0.424 103 G N 2.347 110.948 108.800 -0.332 0.000 2.476 103 G HA2 -0.203 3.812 3.960 0.092 0.000 0.218 103 G HA3 -0.203 3.812 3.960 0.092 0.000 0.218 103 G C 1.550 176.304 174.900 -0.243 0.000 1.164 103 G CA 1.194 46.136 45.100 -0.263 0.000 0.768 103 G HN 0.345 nan 8.290 nan 0.000 0.560 104 I N 0.826 121.265 120.570 -0.219 0.000 2.202 104 I HA -0.042 4.183 4.170 0.092 0.000 0.242 104 I C 2.903 178.947 176.117 -0.123 0.000 1.091 104 I CA 0.646 61.844 61.300 -0.170 0.000 1.368 104 I CB -1.302 36.556 38.000 -0.236 0.000 1.058 104 I HN 0.141 nan 8.210 nan 0.000 0.410 105 L N 0.202 121.297 121.223 -0.212 0.000 2.046 105 L HA -0.204 4.191 4.340 0.092 0.000 0.208 105 L C 2.650 179.364 176.870 -0.259 0.000 1.077 105 L CA 1.412 56.135 54.840 -0.195 0.000 0.747 105 L CB -0.564 41.278 42.059 -0.363 0.000 0.896 105 L HN 0.301 nan 8.230 nan 0.000 0.432 106 E N 0.378 120.249 120.200 -0.547 0.000 2.106 106 E HA -0.271 4.134 4.350 0.092 0.000 0.192 106 E C 1.976 178.396 176.600 -0.301 0.000 0.984 106 E CA 1.216 57.200 56.400 -0.693 0.000 0.806 106 E CB 0.089 29.114 29.700 -1.125 0.000 0.750 106 E HN 0.506 nan 8.360 nan 0.000 0.458 107 E N 0.369 120.442 120.200 -0.211 0.000 2.085 107 E HA -0.248 4.157 4.350 0.092 0.000 0.194 107 E C 2.018 178.574 176.600 -0.073 0.000 0.994 107 E CA 1.488 57.826 56.400 -0.103 0.000 0.801 107 E CB 0.038 29.703 29.700 -0.058 0.000 0.743 107 E HN -0.075 nan 8.360 nan 0.000 0.453 108 K N 1.040 121.402 120.400 -0.063 0.000 1.980 108 K HA -0.070 4.305 4.320 0.092 0.000 0.208 108 K C 2.041 178.530 176.600 -0.185 0.000 1.043 108 K CA 1.519 57.747 56.287 -0.098 0.000 0.938 108 K CB -0.708 31.719 32.500 -0.122 0.000 0.724 108 K HN 0.180 nan 8.250 nan 0.000 0.438 109 I N 0.733 121.124 120.570 -0.298 0.000 2.185 109 I HA -0.356 3.869 4.170 0.092 0.000 0.246 109 I C 2.297 178.245 176.117 -0.281 0.000 1.088 109 I CA 1.505 62.480 61.300 -0.542 0.000 1.347 109 I CB -0.451 37.161 38.000 -0.646 0.000 1.041 109 I HN 0.172 nan 8.210 nan 0.000 0.415 110 S N -0.133 115.488 115.700 -0.132 0.000 2.370 110 S HA -0.242 4.283 4.470 0.092 0.000 0.226 110 S C 1.981 176.574 174.600 -0.011 0.000 1.033 110 S CA 1.468 59.646 58.200 -0.038 0.000 1.011 110 S CB -0.156 63.030 63.200 -0.024 0.000 0.852 110 S HN 0.482 nan 8.310 nan 0.000 0.457 111 Q N 0.056 119.839 119.800 -0.027 0.000 2.119 111 Q HA 0.056 4.451 4.340 0.092 0.000 0.201 111 Q C 1.581 177.595 176.000 0.023 0.000 0.972 111 Q CA 0.749 56.552 55.803 -0.000 0.000 0.847 111 Q CB -0.033 28.700 28.738 -0.009 0.000 0.903 111 Q HN 0.228 nan 8.270 nan 0.000 0.433 112 R N -0.448 120.068 120.500 0.025 0.000 2.328 112 R HA 0.067 4.462 4.340 0.092 0.000 0.206 112 R C 0.886 177.304 176.300 0.197 0.000 0.990 112 R CA 0.850 57.024 56.100 0.122 0.000 1.085 112 R CB 0.445 30.874 30.300 0.215 0.000 0.998 112 R HN 0.486 nan 8.270 nan 0.000 0.484 113 G N -0.546 108.330 108.800 0.127 0.000 2.339 113 G HA2 -0.224 3.791 3.960 0.092 0.000 0.209 113 G HA3 -0.224 3.791 3.960 0.092 0.000 0.209 113 G C 0.541 175.534 174.900 0.155 0.000 1.015 113 G CA -0.359 44.831 45.100 0.150 0.000 0.635 113 G HN 0.551 nan 8.290 nan 0.000 0.499 114 G N 0.610 109.500 108.800 0.150 0.000 2.398 114 G HA2 0.477 4.492 3.960 0.092 0.000 0.246 114 G HA3 0.477 4.492 3.960 0.092 0.000 0.246 114 G C -0.076 174.907 174.900 0.137 0.000 1.289 114 G CA 0.628 45.820 45.100 0.153 0.000 0.869 114 G HN 0.584 nan 8.290 nan 0.000 0.543 115 K N 1.550 122.050 120.400 0.166 0.000 2.248 115 K HA 0.366 4.741 4.320 0.092 0.000 0.281 115 K C 0.398 177.116 176.600 0.196 0.000 1.054 115 K CA -0.322 56.068 56.287 0.172 0.000 0.903 115 K CB 0.452 33.057 32.500 0.175 0.000 1.077 115 K HN 0.326 nan 8.250 nan 0.000 0.474 116 T N 3.892 118.562 114.554 0.193 0.000 2.870 116 T HA 0.289 4.694 4.350 0.092 0.000 0.300 116 T C -0.194 174.591 174.700 0.142 0.000 0.989 116 T CA -0.472 61.730 62.100 0.171 0.000 1.139 116 T CB 0.358 69.260 68.868 0.057 0.000 0.920 116 T HN 0.466 nan 8.240 nan 0.000 0.537 117 V N 0.009 119.973 119.914 0.082 0.000 3.046 117 V HA 1.000 5.175 4.120 0.092 0.000 0.316 117 V C 0.787 176.875 176.094 -0.010 0.000 1.104 117 V CA -0.404 61.918 62.300 0.037 0.000 1.006 117 V CB 1.202 32.965 31.823 -0.099 0.000 1.058 117 V HN 1.084 nan 8.190 nan 0.000 0.440 118 G N -0.241 108.606 108.800 0.078 0.000 2.131 118 G HA2 -0.198 3.817 3.960 0.092 0.000 0.201 118 G HA3 -0.198 3.817 3.960 0.092 0.000 0.201 118 G C -0.335 174.902 174.900 0.562 0.000 1.000 118 G CA 0.041 45.281 45.100 0.233 0.000 0.680 118 G HN 1.036 nan 8.290 nan 0.000 0.514 119 Y N -0.715 119.818 120.300 0.388 0.000 2.550 119 Y HA 0.461 5.063 4.550 0.085 0.000 0.343 119 Y C 0.935 177.141 175.900 0.511 0.000 1.245 119 Y CA 0.376 58.702 58.100 0.377 0.000 1.462 119 Y CB 0.583 39.176 38.460 0.222 0.000 1.340 119 Y HN 0.302 nan 8.280 nan 0.000 0.604 120 W N 1.985 123.515 121.300 0.382 0.000 3.138 120 W HA 0.312 5.024 4.660 0.088 0.000 0.331 120 W C -0.881 175.787 176.519 0.249 0.000 1.166 120 W CA -1.015 56.511 57.345 0.302 0.000 1.212 120 W CB 2.126 31.722 29.460 0.227 0.000 1.399 120 W HN 0.419 nan 8.180 nan 0.000 0.514 121 S N 1.491 116.935 115.700 -0.427 0.000 2.549 121 S HA -0.013 4.512 4.470 0.092 0.000 0.286 121 S C 1.438 175.991 174.600 -0.079 0.000 1.314 121 S CA 0.941 58.979 58.200 -0.271 0.000 1.062 121 S CB 0.898 63.888 63.200 -0.350 0.000 0.865 121 S HN 0.489 nan 8.310 nan 0.000 0.498 122 T N 1.257 115.743 114.554 -0.115 0.000 3.148 122 T HA 0.082 4.487 4.350 0.092 0.000 0.253 122 T C 0.245 175.139 174.700 0.323 0.000 1.134 122 T CA -0.033 62.054 62.100 -0.022 0.000 1.051 122 T CB -0.386 68.364 68.868 -0.196 0.000 0.959 122 T HN 0.604 nan 8.240 nan 0.000 0.525 123 D N 0.835 121.341 120.400 0.177 0.000 2.425 123 D HA 0.426 5.121 4.640 0.092 0.000 0.247 123 D C 1.374 177.786 176.300 0.186 0.000 1.147 123 D CA 1.499 55.582 54.000 0.137 0.000 0.879 123 D CB -0.047 40.766 40.800 0.022 0.000 1.179 123 D HN 0.341 nan 8.370 nan 0.000 0.456 124 G N 2.170 111.042 108.800 0.121 0.000 2.157 124 G HA2 -0.252 3.763 3.960 0.092 0.000 0.239 124 G HA3 -0.252 3.763 3.960 0.092 0.000 0.239 124 G C -0.326 174.517 174.900 -0.095 0.000 0.982 124 G CA 0.004 45.099 45.100 -0.008 0.000 0.650 124 G HN 0.478 nan 8.290 nan 0.000 0.527 125 Y N -0.013 120.426 120.300 0.231 0.000 2.446 125 Y HA 0.581 5.187 4.550 0.093 0.000 0.338 125 Y C 0.070 176.126 175.900 0.260 0.000 1.055 125 Y CA -0.840 57.431 58.100 0.286 0.000 1.101 125 Y CB 1.941 40.721 38.460 0.534 0.000 1.221 125 Y HN 0.120 nan 8.280 nan 0.000 0.460 126 D N 2.998 123.576 120.400 0.297 0.000 2.446 126 D HA 0.433 5.128 4.640 0.092 0.000 0.251 126 D C -1.439 174.958 176.300 0.160 0.000 1.137 126 D CA -0.267 53.814 54.000 0.136 0.000 0.890 126 D CB 0.167 40.984 40.800 0.029 0.000 1.071 126 D HN 0.312 nan 8.370 nan 0.000 0.528 127 F N 1.601 121.549 119.950 -0.003 0.000 2.686 127 F HA 0.548 5.131 4.527 0.093 0.000 0.311 127 F C -0.119 175.708 175.800 0.046 0.000 1.128 127 F CA -1.002 56.997 58.000 -0.002 0.000 0.946 127 F CB 0.783 39.803 39.000 0.034 0.000 1.336 127 F HN -0.047 nan 8.300 nan 0.000 0.457 128 N N -0.268 118.442 118.700 0.016 0.000 2.428 128 N HA 0.118 4.913 4.740 0.092 0.000 0.181 128 N C -0.788 174.724 175.510 0.004 0.000 1.028 128 N CA 0.775 53.777 53.050 -0.081 0.000 0.877 128 N CB 0.106 38.597 38.487 0.007 0.000 1.064 128 N HN 0.724 nan 8.380 nan 0.000 0.434 129 D N -1.138 119.426 120.400 0.273 0.000 2.583 129 D HA 0.459 5.154 4.640 0.092 0.000 0.248 129 D C -1.525 175.059 176.300 0.474 0.000 1.209 129 D CA -0.399 53.798 54.000 0.327 0.000 0.848 129 D CB 2.090 42.992 40.800 0.171 0.000 1.431 129 D HN -0.081 nan 8.370 nan 0.000 0.436 130 S N 0.481 116.394 115.700 0.354 0.000 2.570 130 S HA 0.219 4.744 4.470 0.092 0.000 0.286 130 S C -0.068 174.609 174.600 0.129 0.000 1.143 130 S CA -0.601 57.736 58.200 0.228 0.000 0.921 130 S CB 1.082 64.434 63.200 0.253 0.000 1.108 130 S HN 0.402 nan 8.310 nan 0.000 0.456 131 K N 2.306 122.730 120.400 0.040 0.000 2.519 131 K HA 0.017 4.392 4.320 0.092 0.000 0.196 131 K C 1.677 178.258 176.600 -0.030 0.000 1.041 131 K CA 1.027 57.311 56.287 -0.005 0.000 0.954 131 K CB -0.132 32.339 32.500 -0.047 0.000 0.774 131 K HN 0.600 nan 8.250 nan 0.000 0.480 132 A N 0.820 123.627 122.820 -0.022 0.000 2.208 132 A HA 0.079 4.454 4.320 0.092 0.000 0.209 132 A C 0.778 178.447 177.584 0.142 0.000 1.161 132 A CA 0.076 52.106 52.037 -0.012 0.000 0.782 132 A CB -0.038 18.902 19.000 -0.099 0.000 0.816 132 A HN 0.127 nan 8.150 nan 0.000 0.477 133 L N 1.138 122.453 121.223 0.154 0.000 2.397 133 L HA 0.287 4.682 4.340 0.092 0.000 0.271 133 L C 0.019 176.952 176.870 0.105 0.000 1.148 133 L CA -0.226 54.696 54.840 0.137 0.000 0.825 133 L CB 0.537 42.676 42.059 0.134 0.000 1.117 133 L HN 0.198 nan 8.230 nan 0.000 0.456 134 R N 3.838 124.406 120.500 0.113 0.000 2.575 134 R HA 0.167 4.562 4.340 0.092 0.000 0.292 134 R C -0.775 175.553 176.300 0.046 0.000 1.246 134 R CA -0.795 55.374 56.100 0.115 0.000 0.973 134 R CB 1.076 31.534 30.300 0.262 0.000 1.187 134 R HN 0.654 nan 8.270 nan 0.000 0.478 135 N N 1.755 120.462 118.700 0.013 0.000 2.700 135 N HA -0.261 4.534 4.740 0.092 0.000 0.265 135 N C 0.827 176.316 175.510 -0.035 0.000 0.975 135 N CA 1.625 54.663 53.050 -0.021 0.000 0.800 135 N CB -0.664 37.797 38.487 -0.043 0.000 0.908 135 N HN 1.080 nan 8.380 nan 0.000 0.551 136 G N -1.472 107.312 108.800 -0.027 0.000 2.199 136 G HA2 -0.329 3.686 3.960 0.092 0.000 0.254 136 G HA3 -0.329 3.686 3.960 0.092 0.000 0.254 136 G C 0.090 174.943 174.900 -0.079 0.000 0.982 136 G CA 0.854 45.924 45.100 -0.050 0.000 0.632 136 G HN 0.550 nan 8.290 nan 0.000 0.529 137 K N -0.741 119.632 120.400 -0.044 0.000 2.306 137 K HA 0.705 5.080 4.320 0.092 0.000 0.236 137 K C -0.758 175.858 176.600 0.027 0.000 1.013 137 K CA -1.033 55.241 56.287 -0.020 0.000 0.857 137 K CB 1.119 33.686 32.500 0.111 0.000 1.214 137 K HN -0.046 nan 8.250 nan 0.000 0.449 138 F N 0.803 120.843 119.950 0.150 0.000 2.384 138 F HA 0.062 4.642 4.527 0.089 0.000 0.338 138 F C 1.577 177.468 175.800 0.152 0.000 1.103 138 F CA -0.633 57.409 58.000 0.070 0.000 1.157 138 F CB 1.034 40.023 39.000 -0.018 0.000 1.167 138 F HN 0.237 nan 8.300 nan 0.000 0.529 139 V N 2.641 122.695 119.914 0.235 0.000 2.660 139 V HA -0.038 4.137 4.120 0.092 0.000 0.257 139 V C 1.001 177.058 176.094 -0.063 0.000 1.088 139 V CA 2.131 64.396 62.300 -0.058 0.000 1.106 139 V CB -0.847 30.850 31.823 -0.210 0.000 0.686 139 V HN 0.928 nan 8.190 nan 0.000 0.481 140 G N -1.872 106.981 108.800 0.089 0.000 2.490 140 G HA2 0.397 4.412 3.960 0.092 0.000 0.308 140 G HA3 0.397 4.412 3.960 0.092 0.000 0.308 140 G C -1.596 173.210 174.900 -0.156 0.000 1.286 140 G CA -0.417 44.765 45.100 0.138 0.000 0.825 140 G HN 0.072 nan 8.290 nan 0.000 0.479 141 L N 1.382 122.150 121.223 -0.759 0.000 2.477 141 L HA 0.611 5.006 4.340 0.092 0.000 0.272 141 L C 0.707 177.089 176.870 -0.813 0.000 1.157 141 L CA 0.096 54.168 54.840 -1.279 0.000 0.889 141 L CB 0.276 40.957 42.059 -2.297 0.000 1.158 141 L HN 0.927 nan 8.230 nan 0.000 0.473 142 A N 6.684 129.083 122.820 -0.701 0.000 2.253 142 A HA 0.642 5.017 4.320 0.092 0.000 0.316 142 A C -0.983 176.498 177.584 -0.171 0.000 1.327 142 A CA -0.624 51.028 52.037 -0.643 0.000 0.917 142 A CB 0.164 18.458 19.000 -1.177 0.000 1.162 142 A HN 0.558 nan 8.150 nan 0.000 0.535 143 L N 2.022 123.146 121.223 -0.164 0.000 2.331 143 L HA 0.596 4.991 4.340 0.092 0.000 0.275 143 L C -0.373 176.554 176.870 0.095 0.000 1.022 143 L CA -0.286 54.551 54.840 -0.005 0.000 0.812 143 L CB 1.594 43.615 42.059 -0.063 0.000 1.257 143 L HN 0.699 nan 8.230 nan 0.000 0.435 144 D N 1.295 121.780 120.400 0.142 0.000 2.358 144 D HA 0.175 4.870 4.640 0.092 0.000 0.253 144 D C 0.429 176.773 176.300 0.073 0.000 1.288 144 D CA -0.181 53.911 54.000 0.153 0.000 0.950 144 D CB 1.322 42.256 40.800 0.222 0.000 1.197 144 D HN 0.405 nan 8.370 nan 0.000 0.550 145 E N 1.580 121.809 120.200 0.050 0.000 2.371 145 E HA -0.045 4.360 4.350 0.092 0.000 0.194 145 E C 0.528 177.147 176.600 0.031 0.000 1.012 145 E CA 0.476 56.896 56.400 0.032 0.000 0.860 145 E CB 0.557 30.274 29.700 0.028 0.000 0.811 145 E HN 0.534 nan 8.360 nan 0.000 0.502 146 D N 0.395 120.818 120.400 0.038 0.000 2.162 146 D HA -0.038 4.657 4.640 0.092 0.000 0.203 146 D C 1.267 177.581 176.300 0.024 0.000 0.967 146 D CA 0.737 54.756 54.000 0.033 0.000 0.840 146 D CB 0.159 40.982 40.800 0.039 0.000 0.972 146 D HN 0.108 nan 8.370 nan 0.000 0.482 147 N N -0.356 118.358 118.700 0.023 0.000 2.360 147 N HA 0.066 4.861 4.740 0.092 0.000 0.211 147 N C 0.228 175.738 175.510 -0.001 0.000 1.147 147 N CA 0.165 53.219 53.050 0.006 0.000 0.866 147 N CB 0.945 39.429 38.487 -0.005 0.000 1.206 147 N HN 0.143 nan 8.380 nan 0.000 0.478 148 Q N 0.330 120.135 119.800 0.009 0.000 2.227 148 Q HA 0.205 4.600 4.340 0.092 0.000 0.332 148 Q C 0.516 176.518 176.000 0.003 0.000 0.878 148 Q CA -0.103 55.696 55.803 -0.005 0.000 1.120 148 Q CB 0.748 29.470 28.738 -0.026 0.000 1.315 148 Q HN 0.161 nan 8.270 nan 0.000 0.414 149 S N 0.151 115.855 115.700 0.007 0.000 2.474 149 S HA -0.161 4.364 4.470 0.092 0.000 0.235 149 S C 1.437 176.036 174.600 -0.001 0.000 0.997 149 S CA 1.319 59.522 58.200 0.005 0.000 0.949 149 S CB -0.129 63.076 63.200 0.007 0.000 0.766 149 S HN 0.505 nan 8.310 nan 0.000 0.517 150 D N 1.894 122.293 120.400 -0.002 0.000 2.350 150 D HA -0.071 4.624 4.640 0.092 0.000 0.216 150 D C 1.648 177.947 176.300 -0.001 0.000 0.968 150 D CA 0.515 54.513 54.000 -0.002 0.000 0.894 150 D CB -0.365 40.434 40.800 -0.003 0.000 0.909 150 D HN 0.484 nan 8.370 nan 0.000 0.520 151 L N 0.001 121.223 121.223 -0.002 0.000 2.554 151 L HA 0.065 4.460 4.340 0.092 0.000 0.225 151 L C 2.178 179.054 176.870 0.010 0.000 1.104 151 L CA 0.271 55.114 54.840 0.006 0.000 0.866 151 L CB -0.198 41.858 42.059 -0.006 0.000 1.047 151 L HN -0.055 nan 8.230 nan 0.000 0.468 152 T N -0.240 114.310 114.554 -0.007 0.000 2.674 152 T HA -0.179 4.226 4.350 0.092 0.000 0.265 152 T C 1.350 176.023 174.700 -0.044 0.000 1.039 152 T CA 1.723 63.803 62.100 -0.032 0.000 1.150 152 T CB -0.142 68.707 68.868 -0.031 0.000 0.864 152 T HN 0.256 nan 8.240 nan 0.000 0.427 153 D N 1.205 121.587 120.400 -0.029 0.000 2.126 153 D HA -0.120 4.575 4.640 0.092 0.000 0.190 153 D C 1.965 178.257 176.300 -0.015 0.000 1.001 153 D CA 1.239 55.222 54.000 -0.027 0.000 0.841 153 D CB -0.408 40.383 40.800 -0.016 0.000 0.949 153 D HN 0.308 nan 8.370 nan 0.000 0.446 154 D N -0.487 119.920 120.400 0.011 0.000 2.224 154 D HA -0.021 4.674 4.640 0.092 0.000 0.205 154 D C 2.150 178.497 176.300 0.078 0.000 0.965 154 D CA 0.341 54.366 54.000 0.043 0.000 0.852 154 D CB -0.033 40.800 40.800 0.055 0.000 0.947 154 D HN 0.177 nan 8.370 nan 0.000 0.494 155 R N 0.181 120.711 120.500 0.050 0.000 2.070 155 R HA -0.015 4.380 4.340 0.092 0.000 0.233 155 R C 2.481 178.704 176.300 -0.129 0.000 1.137 155 R CA 0.790 56.893 56.100 0.005 0.000 0.945 155 R CB -0.262 29.992 30.300 -0.076 0.000 0.845 155 R HN 0.189 nan 8.270 nan 0.000 0.430 156 I N 0.927 121.421 120.570 -0.128 0.000 2.179 156 I HA -0.321 3.904 4.170 0.092 0.000 0.242 156 I C 2.575 178.668 176.117 -0.040 0.000 1.088 156 I CA 1.349 62.588 61.300 -0.101 0.000 1.357 156 I CB -0.289 37.638 38.000 -0.121 0.000 1.051 156 I HN 0.153 nan 8.210 nan 0.000 0.409 157 K N 0.510 120.891 120.400 -0.031 0.000 2.074 157 K HA -0.257 4.118 4.320 0.092 0.000 0.209 157 K C 2.301 178.906 176.600 0.008 0.000 1.048 157 K CA 2.099 58.368 56.287 -0.031 0.000 0.926 157 K CB -0.164 32.331 32.500 -0.008 0.000 0.713 157 K HN 0.177 nan 8.250 nan 0.000 0.444 158 S N -0.667 115.091 115.700 0.097 0.000 2.362 158 S HA -0.119 4.406 4.470 0.092 0.000 0.221 158 S C 1.628 176.388 174.600 0.266 0.000 1.032 158 S CA 0.805 59.128 58.200 0.206 0.000 0.973 158 S CB -0.447 62.964 63.200 0.352 0.000 0.849 158 S HN 0.614 nan 8.310 nan 0.000 0.465 159 W N 2.082 123.361 121.300 -0.034 0.000 2.355 159 W HA -0.067 4.651 4.660 0.097 0.000 0.309 159 W C 2.039 178.478 176.519 -0.134 0.000 1.206 159 W CA 1.333 58.625 57.345 -0.089 0.000 1.284 159 W CB -0.852 28.357 29.460 -0.418 0.000 1.145 159 W HN 0.094 nan 8.180 nan 0.000 0.502 160 V N 1.455 121.280 119.914 -0.148 0.000 2.324 160 V HA -0.362 3.813 4.120 0.092 0.000 0.250 160 V C 2.510 178.347 176.094 -0.429 0.000 1.060 160 V CA 2.387 64.359 62.300 -0.548 0.000 1.042 160 V CB -1.762 29.645 31.823 -0.692 0.000 0.650 160 V HN 0.326 nan 8.190 nan 0.000 0.450 161 A N -0.911 121.784 122.820 -0.209 0.000 1.877 161 A HA -0.339 4.036 4.320 0.092 0.000 0.216 161 A C 2.244 179.775 177.584 -0.089 0.000 1.186 161 A CA 2.234 54.200 52.037 -0.119 0.000 0.620 161 A CB -0.645 18.328 19.000 -0.044 0.000 0.822 161 A HN 0.628 nan 8.150 nan 0.000 0.443 162 Q N -0.363 119.405 119.800 -0.053 0.000 2.062 162 Q HA -0.216 4.179 4.340 0.092 0.000 0.209 162 Q C 1.969 177.857 176.000 -0.186 0.000 0.996 162 Q CA 2.104 57.874 55.803 -0.054 0.000 0.859 162 Q CB -0.287 28.495 28.738 0.074 0.000 0.920 162 Q HN 0.684 nan 8.270 nan 0.000 0.415 163 L N -0.064 120.941 121.223 -0.363 0.000 2.156 163 L HA -0.139 4.256 4.340 0.092 0.000 0.208 163 L C 2.462 179.204 176.870 -0.213 0.000 1.095 163 L CA 0.981 55.517 54.840 -0.507 0.000 0.770 163 L CB -0.243 41.437 42.059 -0.633 0.000 0.914 163 L HN 0.175 nan 8.230 nan 0.000 0.439 164 K N -0.465 119.919 120.400 -0.027 0.000 2.097 164 K HA -0.181 4.194 4.320 0.092 0.000 0.206 164 K C 2.450 179.068 176.600 0.029 0.000 1.049 164 K CA 1.611 57.964 56.287 0.110 0.000 0.933 164 K CB -0.146 32.391 32.500 0.063 0.000 0.717 164 K HN 0.118 nan 8.250 nan 0.000 0.442 165 S N 0.871 116.556 115.700 -0.027 0.000 2.345 165 S HA -0.152 4.373 4.470 0.092 0.000 0.220 165 S C 1.721 176.302 174.600 -0.032 0.000 1.031 165 S CA 1.231 59.419 58.200 -0.019 0.000 0.996 165 S CB -0.114 63.076 63.200 -0.017 0.000 0.882 165 S HN 0.260 nan 8.310 nan 0.000 0.445 166 E N -0.429 119.711 120.200 -0.100 0.000 2.153 166 E HA -0.099 4.306 4.350 0.092 0.000 0.194 166 E C 1.560 178.137 176.600 -0.038 0.000 0.988 166 E CA 1.052 57.389 56.400 -0.105 0.000 0.811 166 E CB -0.204 29.361 29.700 -0.226 0.000 0.746 166 E HN 0.541 nan 8.360 nan 0.000 0.466 167 F N -0.303 119.550 119.950 -0.162 0.000 2.615 167 F HA 0.174 4.743 4.527 0.069 0.000 0.297 167 F C 1.783 177.359 175.800 -0.374 0.000 1.124 167 F CA 0.896 58.658 58.000 -0.396 0.000 1.451 167 F CB 0.096 38.747 39.000 -0.583 0.000 1.103 167 F HN 0.086 nan 8.300 nan 0.000 0.569 168 G N 0.707 109.507 108.800 0.000 0.000 2.132 168 G HA2 -0.258 3.758 3.960 0.092 0.000 0.228 168 G HA3 -0.258 3.758 3.960 0.092 0.000 0.228 168 G C 0.148 175.049 174.900 0.002 0.000 1.000 168 G CA 0.267 45.371 45.100 0.007 0.000 0.693 168 G HN 0.306 nan 8.290 nan 0.000 0.515 169 L N 0.000 121.230 121.223 0.011 0.000 2.949 169 L HA 0.000 4.395 4.340 0.092 0.000 0.249 169 L CA 0.000 54.864 54.840 0.040 0.000 0.813 169 L CB 0.000 42.101 42.059 0.070 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502