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 2bet_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.982 174.900 0.136 0.000 0.946 3 G CA 0.000 45.146 45.100 0.077 0.000 0.502 4 M N 1.928 121.691 119.600 0.272 0.000 2.268 4 M HA 0.453 4.933 4.480 0.001 0.000 0.344 4 M C 0.368 176.662 176.300 -0.010 0.000 1.106 4 M CA -0.874 54.451 55.300 0.042 0.000 1.010 4 M CB 1.942 34.474 32.600 -0.114 0.000 1.649 4 M HN 0.609 nan 8.290 nan 0.000 0.443 5 R N 2.360 122.823 120.500 -0.062 0.000 2.296 5 R HA 0.461 4.801 4.340 0.001 0.000 0.323 5 R C -1.432 174.736 176.300 -0.220 0.000 1.067 5 R CA -0.093 55.914 56.100 -0.154 0.000 0.946 5 R CB 0.372 30.564 30.300 -0.179 0.000 0.991 5 R HN 0.528 nan 8.270 nan 0.000 0.448 6 V N 6.736 126.512 119.914 -0.230 0.000 2.376 6 V HA 0.239 4.359 4.120 0.001 0.000 0.287 6 V C -0.842 175.150 176.094 -0.170 0.000 1.015 6 V CA -0.851 61.367 62.300 -0.138 0.000 0.834 6 V CB 0.972 32.770 31.823 -0.042 0.000 1.001 6 V HN 0.648 nan 8.190 nan 0.000 0.428 7 Y N 5.156 125.491 120.300 0.058 0.000 2.359 7 Y HA 0.559 5.110 4.550 0.001 0.000 0.330 7 Y C 0.067 176.004 175.900 0.060 0.000 1.143 7 Y CA -0.280 57.855 58.100 0.058 0.000 1.318 7 Y CB 0.856 39.350 38.460 0.058 0.000 1.234 7 Y HN 0.453 nan 8.280 nan 0.000 0.522 8 L N 3.054 124.394 121.223 0.195 0.000 2.381 8 L HA 0.745 5.085 4.340 0.001 0.000 0.274 8 L C 0.259 177.202 176.870 0.121 0.000 0.988 8 L CA -0.339 54.574 54.840 0.121 0.000 0.824 8 L CB 2.035 44.133 42.059 0.065 0.000 1.263 8 L HN 0.779 nan 8.230 nan 0.000 0.410 9 G N 1.706 110.571 108.800 0.108 0.000 2.481 9 G HA2 0.909 4.870 3.960 0.001 0.000 0.315 9 G HA3 0.909 4.870 3.960 0.001 0.000 0.315 9 G C -1.620 173.317 174.900 0.061 0.000 1.231 9 G CA -0.439 44.735 45.100 0.123 0.000 0.968 9 G HN 0.819 nan 8.290 nan 0.000 0.482 10 A N 1.226 124.039 122.820 -0.011 0.000 2.590 10 A HA 0.628 4.948 4.320 0.001 0.000 0.296 10 A C -0.770 176.698 177.584 -0.193 0.000 1.050 10 A CA -0.533 51.476 52.037 -0.046 0.000 0.697 10 A CB 1.360 20.341 19.000 -0.033 0.000 1.277 10 A HN 0.921 nan 8.150 nan 0.000 0.411 11 D N 0.531 120.901 120.400 -0.050 0.000 2.469 11 D HA 0.164 4.805 4.640 0.001 0.000 0.278 11 D C 1.414 177.650 176.300 -0.105 0.000 1.231 11 D CA 0.359 54.319 54.000 -0.067 0.000 1.075 11 D CB -0.195 40.635 40.800 0.051 0.000 1.121 11 D HN 0.753 nan 8.370 nan 0.000 0.571 12 H N -1.221 117.826 119.070 -0.039 0.000 2.387 12 H HA -0.080 4.477 4.556 0.001 0.000 0.299 12 H C 1.593 177.025 175.328 0.173 0.000 1.099 12 H CA 1.662 57.661 56.048 -0.082 0.000 1.315 12 H CB -0.726 28.808 29.762 -0.381 0.000 1.380 12 H HN 0.445 nan 8.280 nan 0.000 0.513 13 A N 1.123 123.791 122.820 -0.254 0.000 1.969 13 A HA 0.051 4.372 4.320 0.001 0.000 0.218 13 A C 2.587 180.193 177.584 0.037 0.000 1.169 13 A CA 1.227 53.247 52.037 -0.030 0.000 0.635 13 A CB -0.742 18.164 19.000 -0.156 0.000 0.810 13 A HN 0.599 nan 8.150 nan 0.000 0.445 14 G N -2.820 105.985 108.800 0.008 0.000 3.393 14 G HA2 0.216 4.176 3.960 0.001 0.000 0.255 14 G HA3 0.216 4.176 3.960 0.001 0.000 0.255 14 G C 0.930 175.866 174.900 0.060 0.000 1.097 14 G CA 0.511 45.624 45.100 0.023 0.000 0.780 14 G HN 0.471 nan 8.290 nan 0.000 0.540 15 Y N 1.330 121.643 120.300 0.022 0.000 2.133 15 Y HA -0.073 4.478 4.550 0.001 0.000 0.287 15 Y C 2.484 178.409 175.900 0.041 0.000 1.134 15 Y CA 1.822 59.943 58.100 0.034 0.000 1.133 15 Y CB 0.237 38.773 38.460 0.126 0.000 0.987 15 Y HN 0.168 nan 8.280 nan 0.000 0.502 16 E N 0.199 120.389 120.200 -0.017 0.000 2.077 16 E HA -0.199 4.152 4.350 0.001 0.000 0.193 16 E C 2.187 178.698 176.600 -0.149 0.000 0.989 16 E CA 1.271 57.590 56.400 -0.135 0.000 0.800 16 E CB -0.664 29.044 29.700 0.012 0.000 0.746 16 E HN 0.484 nan 8.360 nan 0.000 0.452 17 L N 1.718 122.895 121.223 -0.076 0.000 2.141 17 L HA -0.135 4.206 4.340 0.001 0.000 0.209 17 L C 2.267 179.084 176.870 -0.089 0.000 1.094 17 L CA 1.766 56.569 54.840 -0.063 0.000 0.763 17 L CB -0.385 41.659 42.059 -0.024 0.000 0.908 17 L HN -0.032 nan 8.230 nan 0.000 0.437 18 K N -1.331 118.995 120.400 -0.124 0.000 2.057 18 K HA -0.177 4.144 4.320 0.001 0.000 0.206 18 K C 1.978 178.491 176.600 -0.145 0.000 1.050 18 K CA 1.328 57.544 56.287 -0.119 0.000 0.935 18 K CB -0.043 32.385 32.500 -0.120 0.000 0.715 18 K HN 0.400 nan 8.250 nan 0.000 0.439 19 Q N 0.297 119.947 119.800 -0.250 0.000 2.167 19 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 19 Q C 2.062 178.000 176.000 -0.103 0.000 0.970 19 Q CA 1.058 56.735 55.803 -0.211 0.000 0.855 19 Q CB -0.032 28.515 28.738 -0.319 0.000 0.911 19 Q HN 0.351 nan 8.270 nan 0.000 0.438 20 R N 0.207 120.653 120.500 -0.090 0.000 2.115 20 R HA 0.046 4.387 4.340 0.001 0.000 0.226 20 R C 2.253 178.556 176.300 0.006 0.000 1.100 20 R CA 0.639 56.717 56.100 -0.037 0.000 0.980 20 R CB -0.204 30.070 30.300 -0.044 0.000 0.875 20 R HN 0.283 nan 8.270 nan 0.000 0.445 21 I N 0.481 121.046 120.570 -0.007 0.000 2.439 21 I HA -0.185 3.985 4.170 0.001 0.000 0.251 21 I C 2.178 178.337 176.117 0.070 0.000 1.139 21 I CA 0.895 62.219 61.300 0.039 0.000 1.438 21 I CB -0.084 37.920 38.000 0.006 0.000 1.085 21 I HN 0.034 nan 8.210 nan 0.000 0.427 22 I N 0.546 121.130 120.570 0.023 0.000 2.252 22 I HA -0.259 3.912 4.170 0.001 0.000 0.245 22 I C 2.550 178.688 176.117 0.035 0.000 1.102 22 I CA 1.234 62.547 61.300 0.022 0.000 1.385 22 I CB -0.120 37.876 38.000 -0.006 0.000 1.064 22 I HN 0.178 nan 8.210 nan 0.000 0.414 23 E N 0.261 120.482 120.200 0.036 0.000 2.152 23 E HA -0.272 4.078 4.350 0.001 0.000 0.192 23 E C 2.040 178.677 176.600 0.062 0.000 0.983 23 E CA 1.408 57.830 56.400 0.036 0.000 0.818 23 E CB -0.170 29.546 29.700 0.027 0.000 0.758 23 E HN 0.526 nan 8.360 nan 0.000 0.467 24 H N -0.478 118.596 119.070 0.007 0.000 2.363 24 H HA 0.066 4.623 4.556 0.001 0.000 0.301 24 H C 1.843 177.202 175.328 0.052 0.000 1.074 24 H CA 1.720 57.781 56.048 0.021 0.000 1.354 24 H CB -0.095 29.678 29.762 0.018 0.000 1.397 24 H HN 0.174 nan 8.280 nan 0.000 0.516 25 L N 0.115 121.383 121.223 0.076 0.000 2.056 25 L HA -0.130 4.210 4.340 0.001 0.000 0.207 25 L C 2.501 179.393 176.870 0.036 0.000 1.078 25 L CA 1.347 56.248 54.840 0.103 0.000 0.749 25 L CB -0.279 41.855 42.059 0.126 0.000 0.901 25 L HN 0.248 nan 8.230 nan 0.000 0.433 26 K N -0.214 120.189 120.400 0.004 0.000 2.063 26 K HA -0.232 4.089 4.320 0.001 0.000 0.208 26 K C 2.112 178.669 176.600 -0.071 0.000 1.048 26 K CA 1.543 57.816 56.287 -0.024 0.000 0.928 26 K CB -0.116 32.376 32.500 -0.013 0.000 0.713 26 K HN 0.380 nan 8.250 nan 0.000 0.442 27 Q N -0.368 119.375 119.800 -0.095 0.000 2.297 27 Q HA -0.063 4.278 4.340 0.001 0.000 0.204 27 Q C 1.173 177.071 176.000 -0.171 0.000 0.962 27 Q CA 1.425 57.158 55.803 -0.116 0.000 0.879 27 Q CB 0.291 28.969 28.738 -0.100 0.000 0.947 27 Q HN 0.378 nan 8.270 nan 0.000 0.462 28 T N -3.840 110.572 114.554 -0.236 0.000 3.186 28 T HA 0.400 4.750 4.350 0.001 0.000 0.257 28 T C 0.976 175.410 174.700 -0.443 0.000 1.029 28 T CA 0.128 62.056 62.100 -0.287 0.000 0.916 28 T CB 0.717 69.410 68.868 -0.291 0.000 1.041 28 T HN 0.311 nan 8.240 nan 0.000 0.562 29 G N 1.608 110.201 108.800 -0.345 0.000 2.149 29 G HA2 -0.179 3.782 3.960 0.001 0.000 0.235 29 G HA3 -0.179 3.782 3.960 0.001 0.000 0.235 29 G C -0.212 174.437 174.900 -0.418 0.000 1.018 29 G CA -0.219 44.674 45.100 -0.345 0.000 0.728 29 G HN 0.693 nan 8.290 nan 0.000 0.508 30 H N -0.540 118.492 119.070 -0.064 0.000 2.754 30 H HA 0.640 5.196 4.556 0.001 0.000 0.352 30 H C -0.198 175.096 175.328 -0.057 0.000 1.213 30 H CA -0.757 55.256 56.048 -0.057 0.000 1.244 30 H CB 1.634 31.365 29.762 -0.051 0.000 1.843 30 H HN 0.284 nan 8.280 nan 0.000 0.587 31 E N 2.522 122.770 120.200 0.080 0.000 2.683 31 E HA 0.236 4.587 4.350 0.001 0.000 0.224 31 E C -2.641 173.929 176.600 -0.051 0.000 1.046 31 E CA -2.010 54.387 56.400 -0.005 0.000 0.811 31 E CB 0.891 30.571 29.700 -0.035 0.000 1.296 31 E HN 0.281 nan 8.360 nan 0.000 0.421 32 P HA 0.191 nan 4.420 nan 0.000 0.275 32 P C -0.422 176.848 177.300 -0.049 0.000 1.227 32 P CA -0.010 63.066 63.100 -0.039 0.000 0.781 32 P CB 1.171 32.873 31.700 0.004 0.000 0.906 33 I N 2.049 122.583 120.570 -0.060 0.000 2.478 33 I HA 0.213 4.383 4.170 0.001 0.000 0.287 33 I C -0.081 176.094 176.117 0.096 0.000 1.042 33 I CA -0.648 60.656 61.300 0.006 0.000 1.067 33 I CB 1.994 39.971 38.000 -0.038 0.000 1.233 33 I HN 0.152 nan 8.210 nan 0.000 0.431 34 D N 5.206 125.662 120.400 0.094 0.000 2.339 34 D HA 0.194 4.835 4.640 0.001 0.000 0.241 34 D C 0.483 176.867 176.300 0.140 0.000 1.183 34 D CA -0.216 53.846 54.000 0.102 0.000 0.859 34 D CB 1.206 42.050 40.800 0.074 0.000 1.067 34 D HN 0.535 nan 8.370 nan 0.000 0.484 35 C N 3.136 122.537 119.300 0.168 0.000 2.626 35 C HA 0.510 4.971 4.460 0.001 0.000 0.266 35 C C 1.197 176.337 174.990 0.251 0.000 1.317 35 C CA 0.410 59.546 59.018 0.196 0.000 1.716 35 C CB -1.427 26.434 27.740 0.201 0.000 1.819 35 C HN 0.847 nan 8.230 nan 0.000 0.578 36 G N 0.093 108.991 108.800 0.163 0.000 2.619 36 G HA2 0.355 4.316 3.960 0.001 0.000 0.686 36 G HA3 0.355 4.316 3.960 0.001 0.000 0.686 36 G C -0.541 174.118 174.900 -0.401 0.000 1.256 36 G CA -0.506 44.633 45.100 0.065 0.000 0.826 36 G HN 0.773 nan 8.290 nan 0.000 0.619 37 A N -0.168 122.120 122.820 -0.886 0.000 2.388 37 A HA 0.686 5.006 4.320 0.001 0.000 0.257 37 A C 1.491 179.061 177.584 -0.023 0.000 1.095 37 A CA 0.150 51.871 52.037 -0.527 0.000 0.791 37 A CB 0.447 19.079 19.000 -0.613 0.000 1.029 37 A HN 1.343 nan 8.150 nan 0.000 0.489 38 L N 0.990 122.247 121.223 0.057 0.000 2.558 38 L HA 0.142 4.483 4.340 0.001 0.000 0.225 38 L C 1.187 178.154 176.870 0.162 0.000 1.128 38 L CA 0.512 55.438 54.840 0.143 0.000 0.868 38 L CB -0.596 41.529 42.059 0.109 0.000 1.006 38 L HN 0.906 nan 8.230 nan 0.000 0.454 39 R N -2.715 117.763 120.500 -0.036 0.000 2.747 39 R HA 0.223 4.563 4.340 0.001 0.000 0.272 39 R C -1.372 174.502 176.300 -0.710 0.000 1.032 39 R CA -0.903 55.025 56.100 -0.287 0.000 0.896 39 R CB 0.687 30.941 30.300 -0.076 0.000 1.253 39 R HN -0.224 nan 8.270 nan 0.000 0.461 40 Y N 1.741 121.505 120.300 -0.892 0.000 2.531 40 Y HA 0.198 4.749 4.550 0.001 0.000 0.347 40 Y C -0.778 174.957 175.900 -0.275 0.000 1.024 40 Y CA 0.363 58.072 58.100 -0.651 0.000 1.306 40 Y CB 0.703 38.925 38.460 -0.396 0.000 1.149 40 Y HN 0.581 nan 8.280 nan 0.000 0.527 41 D N 4.981 125.023 120.400 -0.596 0.000 2.471 41 D HA 0.327 4.968 4.640 0.001 0.000 0.245 41 D C 0.409 176.314 176.300 -0.658 0.000 1.116 41 D CA -0.034 53.700 54.000 -0.443 0.000 0.853 41 D CB 1.698 42.381 40.800 -0.196 0.000 1.123 41 D HN 0.707 nan 8.370 nan 0.000 0.540 42 A N 3.578 125.971 122.820 -0.712 0.000 2.019 42 A HA -0.120 4.201 4.320 0.001 0.000 0.219 42 A C 1.188 178.277 177.584 -0.824 0.000 1.164 42 A CA 1.160 52.734 52.037 -0.772 0.000 0.644 42 A CB 0.086 18.900 19.000 -0.309 0.000 0.805 42 A HN 0.562 nan 8.150 nan 0.000 0.449 43 D N 0.142 120.280 120.400 -0.436 0.000 2.369 43 D HA 0.046 4.687 4.640 0.001 0.000 0.211 43 D C -0.242 175.998 176.300 -0.100 0.000 1.077 43 D CA 0.101 53.944 54.000 -0.263 0.000 0.842 43 D CB -0.062 40.652 40.800 -0.144 0.000 0.947 43 D HN 0.647 nan 8.370 nan 0.000 0.509 44 D N 0.588 120.976 120.400 -0.021 0.000 2.371 44 D HA 0.066 4.706 4.640 0.001 0.000 0.242 44 D C -0.100 176.343 176.300 0.238 0.000 1.218 44 D CA -0.004 54.078 54.000 0.137 0.000 0.945 44 D CB 0.842 41.767 40.800 0.209 0.000 1.137 44 D HN -0.271 nan 8.370 nan 0.000 0.464 45 D N -0.306 120.194 120.400 0.167 0.000 2.308 45 D HA 0.087 4.727 4.640 0.001 0.000 0.242 45 D C 0.556 176.902 176.300 0.077 0.000 1.059 45 D CA -0.496 53.528 54.000 0.040 0.000 0.830 45 D CB 0.944 41.674 40.800 -0.116 0.000 1.161 45 D HN 0.558 nan 8.370 nan 0.000 0.494 46 Y N 1.618 122.006 120.300 0.147 0.000 2.242 46 Y HA 0.056 4.606 4.550 0.001 0.000 0.291 46 Y C -1.098 174.870 175.900 0.113 0.000 1.137 46 Y CA 0.621 58.834 58.100 0.188 0.000 1.181 46 Y CB -2.045 36.469 38.460 0.090 0.000 0.989 46 Y HN 0.251 nan 8.280 nan 0.000 0.527 47 P HA -0.232 nan 4.420 nan 0.000 0.216 47 P C 1.675 178.930 177.300 -0.074 0.000 1.150 47 P CA 2.695 65.736 63.100 -0.098 0.000 0.843 47 P CB -0.175 31.368 31.700 -0.262 0.000 0.787 48 A N -1.450 121.234 122.820 -0.227 0.000 1.898 48 A HA -0.150 4.170 4.320 0.001 0.000 0.216 48 A C 1.946 179.370 177.584 -0.266 0.000 1.181 48 A CA 1.355 53.197 52.037 -0.324 0.000 0.620 48 A CB -1.731 16.945 19.000 -0.541 0.000 0.819 48 A HN 0.139 nan 8.150 nan 0.000 0.442 49 F N -0.529 119.445 119.950 0.040 0.000 2.259 49 F HA -0.153 4.375 4.527 0.001 0.000 0.298 49 F C 2.549 178.385 175.800 0.060 0.000 1.088 49 F CA 0.821 58.854 58.000 0.056 0.000 1.358 49 F CB -0.620 38.425 39.000 0.075 0.000 1.040 49 F HN 0.230 nan 8.300 nan 0.000 0.505 50 C N 0.219 119.658 119.300 0.232 0.000 2.486 50 C HA -0.043 4.417 4.460 0.001 0.000 0.279 50 C C 2.716 177.762 174.990 0.093 0.000 1.302 50 C CA 0.337 59.453 59.018 0.164 0.000 1.720 50 C CB -0.970 26.880 27.740 0.184 0.000 2.030 50 C HN 0.421 nan 8.230 nan 0.000 0.490 51 I N 1.595 122.200 120.570 0.058 0.000 2.394 51 I HA -0.157 4.013 4.170 0.001 0.000 0.251 51 I C 2.695 178.813 176.117 0.002 0.000 1.136 51 I CA 1.368 62.679 61.300 0.018 0.000 1.425 51 I CB -0.396 37.597 38.000 -0.010 0.000 1.079 51 I HN 0.274 nan 8.210 nan 0.000 0.425 52 A N 0.684 123.512 122.820 0.013 0.000 1.873 52 A HA -0.088 4.232 4.320 0.001 0.000 0.215 52 A C 2.531 180.106 177.584 -0.015 0.000 1.186 52 A CA 1.667 53.705 52.037 0.001 0.000 0.616 52 A CB -0.766 18.258 19.000 0.039 0.000 0.823 52 A HN 0.392 nan 8.150 nan 0.000 0.442 53 A N -0.325 122.521 122.820 0.043 0.000 1.930 53 A HA 0.257 4.578 4.320 0.001 0.000 0.217 53 A C 2.434 180.018 177.584 0.001 0.000 1.175 53 A CA 1.823 53.889 52.037 0.048 0.000 0.627 53 A CB -0.812 18.265 19.000 0.127 0.000 0.815 53 A HN 0.957 nan 8.150 nan 0.000 0.443 54 A N -1.141 121.686 122.820 0.012 0.000 1.929 54 A HA -0.006 4.314 4.320 0.001 0.000 0.216 54 A C 2.267 179.829 177.584 -0.037 0.000 1.176 54 A CA 2.064 54.104 52.037 0.006 0.000 0.628 54 A CB -1.024 17.988 19.000 0.021 0.000 0.816 54 A HN 0.392 nan 8.150 nan 0.000 0.444 55 T N -0.297 114.222 114.554 -0.059 0.000 2.777 55 T HA -0.091 4.260 4.350 0.001 0.000 0.266 55 T C 2.036 176.652 174.700 -0.140 0.000 1.040 55 T CA 1.486 63.540 62.100 -0.076 0.000 1.141 55 T CB -0.186 68.644 68.868 -0.064 0.000 0.868 55 T HN 0.493 nan 8.240 nan 0.000 0.444 56 R N 0.428 120.775 120.500 -0.255 0.000 2.148 56 R HA 0.031 4.371 4.340 0.001 0.000 0.223 56 R C 2.586 178.560 176.300 -0.544 0.000 1.088 56 R CA 1.130 56.938 56.100 -0.487 0.000 0.985 56 R CB -0.318 29.494 30.300 -0.814 0.000 0.880 56 R HN 0.268 nan 8.270 nan 0.000 0.451 57 T N 0.406 114.774 114.554 -0.311 0.000 2.812 57 T HA -0.057 4.293 4.350 0.001 0.000 0.264 57 T C 1.910 176.620 174.700 0.016 0.000 1.042 57 T CA 1.037 63.136 62.100 -0.001 0.000 1.140 57 T CB 0.014 68.951 68.868 0.115 0.000 0.870 57 T HN -0.015 nan 8.240 nan 0.000 0.445 58 V N 1.536 121.435 119.914 -0.025 0.000 2.548 58 V HA 0.006 4.127 4.120 0.001 0.000 0.249 58 V C 2.627 178.712 176.094 -0.015 0.000 1.055 58 V CA 1.436 63.728 62.300 -0.014 0.000 1.065 58 V CB -0.851 30.960 31.823 -0.020 0.000 0.681 58 V HN 0.490 nan 8.190 nan 0.000 0.462 59 A N -0.574 122.223 122.820 -0.037 0.000 2.238 59 A HA 0.017 4.338 4.320 0.001 0.000 0.208 59 A C 0.943 178.528 177.584 0.002 0.000 1.177 59 A CA 0.858 52.879 52.037 -0.026 0.000 0.804 59 A CB -0.225 18.747 19.000 -0.047 0.000 0.823 59 A HN 0.497 nan 8.150 nan 0.000 0.482 60 D N -0.184 120.234 120.400 0.030 0.000 2.443 60 D HA 0.336 4.976 4.640 0.001 0.000 0.281 60 D C -3.058 173.295 176.300 0.089 0.000 1.210 60 D CA -2.140 51.913 54.000 0.088 0.000 0.875 60 D CB 0.750 41.666 40.800 0.192 0.000 1.125 60 D HN -0.039 nan 8.370 nan 0.000 0.503 61 P HA 0.227 nan 4.420 nan 0.000 0.264 61 P C 1.035 178.361 177.300 0.044 0.000 1.183 61 P CA 0.820 63.943 63.100 0.039 0.000 0.763 61 P CB 0.897 32.613 31.700 0.028 0.000 0.807 62 G N 1.486 110.305 108.800 0.033 0.000 2.213 62 G HA2 -0.231 3.729 3.960 0.001 0.000 0.236 62 G HA3 -0.231 3.729 3.960 0.001 0.000 0.236 62 G C 0.372 175.284 174.900 0.020 0.000 0.991 62 G CA 0.251 45.365 45.100 0.025 0.000 0.629 62 G HN 0.835 nan 8.290 nan 0.000 0.517 63 S N 0.122 115.855 115.700 0.056 0.000 2.652 63 S HA 0.843 5.314 4.470 0.001 0.000 0.270 63 S C 0.306 174.946 174.600 0.068 0.000 1.243 63 S CA -0.513 57.728 58.200 0.068 0.000 0.999 63 S CB 2.084 65.403 63.200 0.197 0.000 0.973 63 S HN 0.662 nan 8.310 nan 0.000 0.544 64 L N 0.346 121.602 121.223 0.054 0.000 2.260 64 L HA 0.890 5.230 4.340 0.001 0.000 0.265 64 L C 0.560 177.573 176.870 0.239 0.000 1.015 64 L CA -0.909 53.995 54.840 0.108 0.000 0.826 64 L CB 1.968 43.992 42.059 -0.059 0.000 1.373 64 L HN 0.954 nan 8.230 nan 0.000 0.450 65 G N 0.200 109.203 108.800 0.338 0.000 2.718 65 G HA2 0.729 4.690 3.960 0.001 0.000 0.295 65 G HA3 0.729 4.690 3.960 0.001 0.000 0.295 65 G C -1.709 173.298 174.900 0.178 0.000 1.421 65 G CA -0.338 44.921 45.100 0.265 0.000 0.902 65 G HN 0.363 nan 8.290 nan 0.000 0.501 66 I N 0.867 121.494 120.570 0.094 0.000 2.571 66 I HA 0.432 4.603 4.170 0.001 0.000 0.289 66 I C -0.383 175.736 176.117 0.003 0.000 1.115 66 I CA -1.269 60.017 61.300 -0.024 0.000 1.045 66 I CB 2.363 40.347 38.000 -0.027 0.000 1.238 66 I HN 0.431 nan 8.210 nan 0.000 0.424 67 V N 4.834 124.733 119.914 -0.026 0.000 2.448 67 V HA 0.632 4.752 4.120 0.001 0.000 0.295 67 V C -0.799 175.281 176.094 -0.024 0.000 1.025 67 V CA -0.607 61.696 62.300 0.004 0.000 0.859 67 V CB 1.851 33.689 31.823 0.025 0.000 0.988 67 V HN 0.432 nan 8.190 nan 0.000 0.431 68 L N 4.822 126.037 121.223 -0.014 0.000 2.346 68 L HA 0.989 5.330 4.340 0.001 0.000 0.276 68 L C 0.636 177.480 176.870 -0.044 0.000 1.006 68 L CA 0.391 55.214 54.840 -0.029 0.000 0.817 68 L CB 1.144 43.189 42.059 -0.023 0.000 1.272 68 L HN 1.032 nan 8.230 nan 0.000 0.421 69 G N 0.888 109.647 108.800 -0.069 0.000 3.003 69 G HA2 0.501 4.461 3.960 0.001 0.000 0.243 69 G HA3 0.501 4.461 3.960 0.001 0.000 0.243 69 G C 0.467 175.314 174.900 -0.089 0.000 1.176 69 G CA 0.279 45.313 45.100 -0.110 0.000 0.812 69 G HN 0.623 nan 8.290 nan 0.000 0.584 70 G N -0.174 108.562 108.800 -0.108 0.000 2.439 70 G HA2 0.135 4.095 3.960 0.001 0.000 0.212 70 G HA3 0.135 4.095 3.960 0.001 0.000 0.212 70 G C 1.929 176.782 174.900 -0.078 0.000 1.199 70 G CA 2.219 47.276 45.100 -0.072 0.000 0.807 70 G HN 1.277 nan 8.290 nan 0.000 0.537 71 S N -1.243 114.398 115.700 -0.098 0.000 2.492 71 S HA 0.378 4.848 4.470 0.001 0.000 0.218 71 S C 1.933 176.482 174.600 -0.084 0.000 1.016 71 S CA 1.096 59.238 58.200 -0.096 0.000 0.916 71 S CB 0.336 63.476 63.200 -0.100 0.000 0.791 71 S HN 1.608 nan 8.310 nan 0.000 0.513 72 G N 1.832 110.566 108.800 -0.110 0.000 2.199 72 G HA2 -0.300 3.661 3.960 0.001 0.000 0.254 72 G HA3 -0.300 3.661 3.960 0.001 0.000 0.254 72 G C 0.907 175.735 174.900 -0.119 0.000 0.982 72 G CA 0.401 45.440 45.100 -0.101 0.000 0.632 72 G HN 0.450 nan 8.290 nan 0.000 0.529 73 N N 0.853 119.473 118.700 -0.132 0.000 2.207 73 N HA -0.016 4.725 4.740 0.001 0.000 0.182 73 N C 2.406 177.829 175.510 -0.145 0.000 1.020 73 N CA 1.713 54.698 53.050 -0.109 0.000 0.858 73 N CB -0.735 37.700 38.487 -0.086 0.000 0.991 73 N HN 0.501 nan 8.380 nan 0.000 0.427 74 G N 0.839 109.474 108.800 -0.275 0.000 2.432 74 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 74 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 74 G C 1.514 176.178 174.900 -0.394 0.000 1.135 74 G CA 0.755 45.603 45.100 -0.420 0.000 0.767 74 G HN 0.285 nan 8.290 nan 0.000 0.550 75 E N 0.453 120.423 120.200 -0.383 0.000 2.072 75 E HA -0.071 4.279 4.350 0.001 0.000 0.190 75 E C 2.642 179.228 176.600 -0.023 0.000 0.982 75 E CA 1.459 57.772 56.400 -0.145 0.000 0.803 75 E CB -0.277 29.349 29.700 -0.123 0.000 0.755 75 E HN 0.692 nan 8.360 nan 0.000 0.453 76 Q N 0.391 120.164 119.800 -0.045 0.000 2.172 76 Q HA -0.040 4.300 4.340 0.001 0.000 0.200 76 Q C 1.879 177.887 176.000 0.014 0.000 0.964 76 Q CA 1.285 57.080 55.803 -0.013 0.000 0.855 76 Q CB -0.487 28.237 28.738 -0.022 0.000 0.918 76 Q HN 0.288 nan 8.270 nan 0.000 0.444 77 I N 0.998 121.578 120.570 0.017 0.000 2.226 77 I HA -0.238 3.932 4.170 0.001 0.000 0.245 77 I C 2.399 178.561 176.117 0.074 0.000 1.100 77 I CA 1.130 62.457 61.300 0.046 0.000 1.374 77 I CB -0.435 37.596 38.000 0.051 0.000 1.057 77 I HN 0.425 nan 8.210 nan 0.000 0.413 78 A N 0.512 123.398 122.820 0.111 0.000 1.898 78 A HA -0.089 4.231 4.320 0.001 0.000 0.216 78 A C 2.510 180.140 177.584 0.078 0.000 1.181 78 A CA 1.584 53.693 52.037 0.120 0.000 0.620 78 A CB -0.776 18.345 19.000 0.201 0.000 0.819 78 A HN 0.410 nan 8.150 nan 0.000 0.442 79 A N 0.056 122.917 122.820 0.068 0.000 1.972 79 A HA -0.158 4.162 4.320 0.001 0.000 0.219 79 A C 1.844 179.451 177.584 0.039 0.000 1.169 79 A CA 1.549 53.615 52.037 0.049 0.000 0.635 79 A CB -0.531 18.494 19.000 0.040 0.000 0.810 79 A HN 0.534 nan 8.150 nan 0.000 0.446 80 N N -0.316 118.409 118.700 0.041 0.000 2.494 80 N HA -0.052 4.688 4.740 0.001 0.000 0.182 80 N C 1.014 176.554 175.510 0.050 0.000 1.076 80 N CA 0.575 53.649 53.050 0.041 0.000 0.908 80 N CB 0.005 38.517 38.487 0.041 0.000 0.967 80 N HN 0.299 nan 8.380 nan 0.000 0.449 81 K N 0.549 120.979 120.400 0.051 0.000 2.366 81 K HA 0.100 4.420 4.320 0.001 0.000 0.198 81 K C 0.375 176.999 176.600 0.040 0.000 1.044 81 K CA 0.026 56.343 56.287 0.051 0.000 0.973 81 K CB -0.195 32.332 32.500 0.044 0.000 0.767 81 K HN -0.037 nan 8.250 nan 0.000 0.475 82 V N 4.499 124.431 119.914 0.030 0.000 2.521 82 V HA 0.047 4.168 4.120 0.001 0.000 0.286 82 V C -2.203 173.900 176.094 0.016 0.000 1.034 82 V CA -1.536 60.773 62.300 0.017 0.000 1.045 82 V CB 0.386 32.214 31.823 0.008 0.000 0.974 82 V HN 0.043 nan 8.190 nan 0.000 0.480 83 P HA 0.125 nan 4.420 nan 0.000 0.261 83 P C 1.009 178.307 177.300 -0.004 0.000 1.173 83 P CA 1.498 64.601 63.100 0.005 0.000 0.760 83 P CB 0.393 32.093 31.700 0.001 0.000 0.783 84 G N 1.688 110.484 108.800 -0.007 0.000 2.205 84 G HA2 -0.187 3.773 3.960 0.001 0.000 0.261 84 G HA3 -0.187 3.773 3.960 0.001 0.000 0.261 84 G C 0.393 175.285 174.900 -0.014 0.000 0.980 84 G CA 0.077 45.168 45.100 -0.014 0.000 0.632 84 G HN 0.875 nan 8.290 nan 0.000 0.533 85 A N -0.086 122.732 122.820 -0.003 0.000 2.304 85 A HA 0.867 5.188 4.320 0.001 0.000 0.301 85 A C 0.469 178.054 177.584 0.003 0.000 1.132 85 A CA -0.263 51.775 52.037 0.002 0.000 0.819 85 A CB 0.657 19.664 19.000 0.011 0.000 1.094 85 A HN 0.498 nan 8.150 nan 0.000 0.492 86 R N 0.842 121.342 120.500 0.000 0.000 2.507 86 R HA 0.382 4.722 4.340 0.001 0.000 0.298 86 R C -1.693 174.614 176.300 0.012 0.000 1.087 86 R CA -0.235 55.865 56.100 -0.001 0.000 0.917 86 R CB 1.497 31.779 30.300 -0.030 0.000 1.173 86 R HN 0.651 nan 8.270 nan 0.000 0.472 87 C N 3.265 122.572 119.300 0.012 0.000 2.301 87 C HA 0.764 5.224 4.460 0.001 0.000 0.323 87 C C 0.365 175.350 174.990 -0.007 0.000 1.265 87 C CA -0.221 58.797 59.018 0.001 0.000 1.503 87 C CB 0.008 27.749 27.740 0.001 0.000 2.195 87 C HN 0.902 nan 8.230 nan 0.000 0.477 88 A N 5.107 127.915 122.820 -0.020 0.000 2.295 88 A HA 0.693 5.013 4.320 0.001 0.000 0.318 88 A C -0.683 176.884 177.584 -0.029 0.000 1.134 88 A CA -0.571 51.459 52.037 -0.011 0.000 0.827 88 A CB 0.613 19.611 19.000 -0.003 0.000 1.136 88 A HN 1.002 nan 8.150 nan 0.000 0.493 89 L N 2.270 123.505 121.223 0.020 0.000 2.283 89 L HA 0.544 4.884 4.340 0.001 0.000 0.287 89 L C 0.498 177.427 176.870 0.100 0.000 1.073 89 L CA 0.317 55.189 54.840 0.053 0.000 0.822 89 L CB 0.559 42.672 42.059 0.090 0.000 1.186 89 L HN 0.702 nan 8.230 nan 0.000 0.436 90 A N 6.878 129.706 122.820 0.013 0.000 2.279 90 A HA 0.389 4.709 4.320 0.001 0.000 0.306 90 A C 0.195 177.831 177.584 0.087 0.000 1.300 90 A CA -0.558 51.454 52.037 -0.041 0.000 0.925 90 A CB -0.082 18.825 19.000 -0.156 0.000 1.152 90 A HN 0.944 nan 8.150 nan 0.000 0.544 91 W N 2.565 123.868 121.300 0.006 0.000 2.846 91 W HA 0.409 5.070 4.660 0.001 0.000 0.391 91 W C -0.251 176.274 176.519 0.010 0.000 1.011 91 W CA 0.249 57.663 57.345 0.115 0.000 1.832 91 W CB -1.161 28.387 29.460 0.146 0.000 1.151 91 W HN 0.843 nan 8.180 nan 0.000 0.582 92 S N -1.551 113.873 115.700 -0.459 0.000 2.636 92 S HA 0.328 4.799 4.470 0.001 0.000 0.268 92 S C 0.135 174.521 174.600 -0.356 0.000 1.159 92 S CA -0.403 57.521 58.200 -0.460 0.000 0.815 92 S CB 2.129 64.888 63.200 -0.736 0.000 1.130 92 S HN -0.201 nan 8.310 nan 0.000 0.471 93 V N 1.434 121.192 119.914 -0.260 0.000 2.427 93 V HA -0.147 3.974 4.120 0.001 0.000 0.248 93 V C 2.831 178.815 176.094 -0.184 0.000 1.051 93 V CA 2.318 64.511 62.300 -0.177 0.000 1.048 93 V CB -0.893 30.857 31.823 -0.122 0.000 0.666 93 V HN 0.918 nan 8.190 nan 0.000 0.456 94 Q N 0.291 119.943 119.800 -0.246 0.000 2.046 94 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 94 Q C 2.374 178.225 176.000 -0.249 0.000 0.975 94 Q CA 2.263 57.931 55.803 -0.226 0.000 0.836 94 Q CB -0.129 28.467 28.738 -0.236 0.000 0.896 94 Q HN 0.812 nan 8.270 nan 0.000 0.428 95 T N -1.974 112.360 114.554 -0.368 0.000 2.995 95 T HA 0.095 4.446 4.350 0.001 0.000 0.269 95 T C 1.775 176.366 174.700 -0.182 0.000 1.091 95 T CA 0.813 62.729 62.100 -0.307 0.000 1.128 95 T CB -0.130 68.458 68.868 -0.468 0.000 0.891 95 T HN 0.298 nan 8.240 nan 0.000 0.492 96 A N 1.612 124.334 122.820 -0.164 0.000 1.929 96 A HA 0.511 4.831 4.320 0.001 0.000 0.216 96 A C 2.739 180.353 177.584 0.050 0.000 1.176 96 A CA 1.322 53.335 52.037 -0.041 0.000 0.628 96 A CB -1.189 17.788 19.000 -0.040 0.000 0.816 96 A HN 0.654 nan 8.150 nan 0.000 0.444 97 A N -0.303 122.506 122.820 -0.018 0.000 1.897 97 A HA 0.070 4.390 4.320 0.001 0.000 0.215 97 A C 2.082 179.653 177.584 -0.021 0.000 1.181 97 A CA 1.257 53.291 52.037 -0.004 0.000 0.620 97 A CB -0.525 18.454 19.000 -0.034 0.000 0.821 97 A HN 0.435 nan 8.150 nan 0.000 0.443 98 L N -0.748 120.413 121.223 -0.103 0.000 2.275 98 L HA -0.130 4.211 4.340 0.001 0.000 0.215 98 L C 2.971 179.782 176.870 -0.098 0.000 1.119 98 L CA 0.693 55.407 54.840 -0.210 0.000 0.790 98 L CB -0.396 41.465 42.059 -0.330 0.000 0.919 98 L HN 0.450 nan 8.230 nan 0.000 0.443 99 A N -0.073 122.738 122.820 -0.014 0.000 1.930 99 A HA -0.155 4.166 4.320 0.001 0.000 0.217 99 A C 2.376 180.023 177.584 0.106 0.000 1.175 99 A CA 1.165 53.233 52.037 0.051 0.000 0.627 99 A CB -0.254 18.795 19.000 0.081 0.000 0.815 99 A HN 0.238 nan 8.150 nan 0.000 0.443 100 R N -0.290 120.292 120.500 0.137 0.000 2.075 100 R HA -0.007 4.334 4.340 0.001 0.000 0.226 100 R C 1.970 178.437 176.300 0.278 0.000 1.114 100 R CA 1.320 57.509 56.100 0.148 0.000 0.972 100 R CB -0.723 29.625 30.300 0.079 0.000 0.869 100 R HN 0.711 nan 8.270 nan 0.000 0.437 101 E N -0.258 120.083 120.200 0.234 0.000 2.031 101 E HA -0.148 4.203 4.350 0.001 0.000 0.193 101 E C 1.930 178.800 176.600 0.449 0.000 0.994 101 E CA 1.171 57.764 56.400 0.321 0.000 0.800 101 E CB 0.017 29.866 29.700 0.249 0.000 0.752 101 E HN 0.563 nan 8.360 nan 0.000 0.447 102 H N -1.019 118.049 119.070 -0.004 0.000 2.418 102 H HA 0.116 4.673 4.556 0.001 0.000 0.300 102 H C 1.270 176.499 175.328 -0.165 0.000 1.041 102 H CA 0.686 56.460 56.048 -0.457 0.000 1.364 102 H CB 0.278 29.773 29.762 -0.446 0.000 1.439 102 H HN 0.096 nan 8.280 nan 0.000 0.540 103 N N 0.609 119.354 118.700 0.075 0.000 2.299 103 N HA -0.073 4.668 4.740 0.001 0.000 0.187 103 N C 0.156 175.547 175.510 -0.197 0.000 1.099 103 N CA -0.025 53.009 53.050 -0.026 0.000 0.867 103 N CB 0.348 38.833 38.487 -0.004 0.000 0.974 103 N HN 0.138 nan 8.380 nan 0.000 0.477 104 N N 0.802 119.336 118.700 -0.277 0.000 2.710 104 N HA -0.224 4.516 4.740 0.001 0.000 0.249 104 N C -0.858 174.487 175.510 -0.274 0.000 1.059 104 N CA 0.544 53.249 53.050 -0.575 0.000 0.720 104 N CB -1.197 36.377 38.487 -1.522 0.000 0.983 104 N HN 0.382 nan 8.380 nan 0.000 0.544 105 A N 0.415 123.192 122.820 -0.070 0.000 2.484 105 A HA 0.174 4.495 4.320 0.001 0.000 0.268 105 A C 1.220 178.872 177.584 0.112 0.000 1.114 105 A CA 0.130 52.184 52.037 0.029 0.000 0.780 105 A CB 0.253 19.310 19.000 0.095 0.000 1.061 105 A HN 0.536 nan 8.150 nan 0.000 0.505 106 Q N 1.470 121.312 119.800 0.070 0.000 2.378 106 Q HA 0.193 4.533 4.340 0.001 0.000 0.205 106 Q C -0.415 175.761 176.000 0.294 0.000 0.954 106 Q CA 0.904 56.777 55.803 0.116 0.000 0.901 106 Q CB -0.145 28.624 28.738 0.052 0.000 0.981 106 Q HN 0.729 nan 8.270 nan 0.000 0.483 107 L N -0.162 121.207 121.223 0.242 0.000 2.350 107 L HA 0.580 4.920 4.340 0.001 0.000 0.260 107 L C -0.825 175.975 176.870 -0.116 0.000 1.015 107 L CA -1.094 53.829 54.840 0.140 0.000 0.821 107 L CB 2.077 44.174 42.059 0.063 0.000 1.370 107 L HN 0.024 nan 8.230 nan 0.000 0.416 108 I N -1.800 118.515 120.570 -0.425 0.000 2.865 108 I HA 0.933 5.104 4.170 0.001 0.000 0.302 108 I C -0.158 175.802 176.117 -0.263 0.000 1.140 108 I CA -0.711 60.323 61.300 -0.443 0.000 1.021 108 I CB 2.216 39.726 38.000 -0.816 0.000 1.233 108 I HN 0.505 nan 8.210 nan 0.000 0.427 109 G N 4.677 113.383 108.800 -0.157 0.000 2.379 109 G HA2 0.771 4.732 3.960 0.001 0.000 0.327 109 G HA3 0.771 4.732 3.960 0.001 0.000 0.327 109 G C -0.964 173.895 174.900 -0.068 0.000 1.145 109 G CA -0.712 44.331 45.100 -0.095 0.000 0.905 109 G HN 0.601 nan 8.290 nan 0.000 0.466 110 I N 1.094 121.637 120.570 -0.046 0.000 2.498 110 I HA 0.428 4.598 4.170 0.001 0.000 0.290 110 I C 0.577 176.713 176.117 0.031 0.000 1.032 110 I CA -0.971 60.342 61.300 0.021 0.000 1.073 110 I CB 2.580 40.581 38.000 0.002 0.000 1.251 110 I HN 0.554 nan 8.210 nan 0.000 0.426 111 G N 3.102 111.941 108.800 0.066 0.000 2.327 111 G HA2 0.394 4.355 3.960 0.001 0.000 0.302 111 G HA3 0.394 4.355 3.960 0.001 0.000 0.302 111 G C 0.862 175.775 174.900 0.021 0.000 1.113 111 G CA -0.256 44.842 45.100 -0.003 0.000 0.921 111 G HN 0.911 nan 8.290 nan 0.000 0.425 112 G N 2.107 110.914 108.800 0.012 0.000 2.443 112 G HA2 -0.155 3.806 3.960 0.001 0.000 0.219 112 G HA3 -0.155 3.806 3.960 0.001 0.000 0.219 112 G C 1.658 176.555 174.900 -0.005 0.000 1.131 112 G CA 0.106 45.222 45.100 0.025 0.000 0.775 112 G HN 0.610 nan 8.290 nan 0.000 0.547 113 R N -0.503 119.975 120.500 -0.036 0.000 2.280 113 R HA 0.159 4.499 4.340 0.001 0.000 0.207 113 R C 2.006 178.243 176.300 -0.104 0.000 1.043 113 R CA 0.468 56.539 56.100 -0.048 0.000 1.006 113 R CB -0.037 30.241 30.300 -0.037 0.000 0.885 113 R HN 0.281 nan 8.270 nan 0.000 0.467 114 M N -0.538 118.939 119.600 -0.206 0.000 2.501 114 M HA 0.104 4.584 4.480 0.001 0.000 0.261 114 M C 0.218 176.230 176.300 -0.480 0.000 1.129 114 M CA 1.019 56.084 55.300 -0.391 0.000 1.126 114 M CB -0.030 32.217 32.600 -0.587 0.000 1.359 114 M HN 0.019 nan 8.290 nan 0.000 0.471 115 H N -0.308 118.769 119.070 0.013 0.000 2.797 115 H HA 0.409 4.965 4.556 0.001 0.000 0.372 115 H C 0.086 175.413 175.328 -0.000 0.000 1.168 115 H CA -0.625 55.430 56.048 0.013 0.000 1.163 115 H CB 0.962 30.731 29.762 0.012 0.000 1.778 115 H HN 0.051 nan 8.280 nan 0.000 0.551 116 T N -1.955 112.680 114.554 0.134 0.000 2.726 116 T HA 0.132 4.483 4.350 0.001 0.000 0.294 116 T C 1.584 176.311 174.700 0.046 0.000 1.013 116 T CA -0.609 61.529 62.100 0.063 0.000 0.996 116 T CB 0.445 69.337 68.868 0.040 0.000 1.016 116 T HN 0.243 nan 8.240 nan 0.000 0.529 117 V N 1.327 121.247 119.914 0.011 0.000 2.427 117 V HA -0.070 4.050 4.120 0.001 0.000 0.248 117 V C 3.053 179.119 176.094 -0.047 0.000 1.051 117 V CA 2.089 64.379 62.300 -0.017 0.000 1.048 117 V CB -1.641 30.169 31.823 -0.022 0.000 0.666 117 V HN 1.065 nan 8.190 nan 0.000 0.456 118 A N -0.334 122.464 122.820 -0.037 0.000 1.898 118 A HA -0.216 4.105 4.320 0.001 0.000 0.216 118 A C 2.173 179.715 177.584 -0.070 0.000 1.181 118 A CA 1.717 53.721 52.037 -0.054 0.000 0.620 118 A CB -0.434 18.548 19.000 -0.029 0.000 0.819 118 A HN 0.586 nan 8.150 nan 0.000 0.442 119 E N -0.291 119.880 120.200 -0.047 0.000 2.110 119 E HA -0.091 4.259 4.350 0.001 0.000 0.193 119 E C 2.224 178.724 176.600 -0.168 0.000 0.988 119 E CA 0.933 57.285 56.400 -0.081 0.000 0.804 119 E CB -0.232 29.457 29.700 -0.018 0.000 0.745 119 E HN 0.628 nan 8.360 nan 0.000 0.458 120 A N 0.698 123.441 122.820 -0.129 0.000 1.929 120 A HA -0.098 4.222 4.320 0.001 0.000 0.216 120 A C 2.087 179.573 177.584 -0.162 0.000 1.176 120 A CA 0.833 52.780 52.037 -0.150 0.000 0.628 120 A CB -0.386 18.581 19.000 -0.054 0.000 0.816 120 A HN 0.138 nan 8.150 nan 0.000 0.444 121 L N -0.955 120.152 121.223 -0.193 0.000 2.217 121 L HA -0.076 4.264 4.340 0.001 0.000 0.211 121 L C 2.930 179.673 176.870 -0.211 0.000 1.107 121 L CA 0.731 55.384 54.840 -0.311 0.000 0.783 121 L CB -0.417 41.322 42.059 -0.534 0.000 0.919 121 L HN 0.425 nan 8.230 nan 0.000 0.442 122 A N 0.354 123.088 122.820 -0.143 0.000 1.968 122 A HA -0.103 4.218 4.320 0.001 0.000 0.217 122 A C 2.187 179.723 177.584 -0.079 0.000 1.169 122 A CA 1.109 53.095 52.037 -0.085 0.000 0.638 122 A CB -0.452 18.499 19.000 -0.081 0.000 0.812 122 A HN 0.323 nan 8.150 nan 0.000 0.446 123 I N -0.556 119.939 120.570 -0.125 0.000 2.315 123 I HA -0.187 3.983 4.170 0.001 0.000 0.248 123 I C 2.260 178.357 176.117 -0.033 0.000 1.117 123 I CA 0.884 62.111 61.300 -0.121 0.000 1.404 123 I CB -0.157 37.718 38.000 -0.209 0.000 1.071 123 I HN 0.141 nan 8.210 nan 0.000 0.419 124 V N 0.539 120.438 119.914 -0.025 0.000 2.358 124 V HA -0.264 3.857 4.120 0.001 0.000 0.246 124 V C 2.038 178.206 176.094 0.122 0.000 1.047 124 V CA 1.825 64.164 62.300 0.066 0.000 1.035 124 V CB -0.610 31.237 31.823 0.040 0.000 0.658 124 V HN 0.384 nan 8.190 nan 0.000 0.452 125 D N 0.620 121.077 120.400 0.096 0.000 2.097 125 D HA -0.127 4.513 4.640 0.001 0.000 0.195 125 D C 2.235 178.580 176.300 0.075 0.000 0.989 125 D CA 1.713 55.784 54.000 0.118 0.000 0.827 125 D CB -0.314 40.558 40.800 0.120 0.000 0.966 125 D HN 0.432 nan 8.370 nan 0.000 0.456 126 A N 0.222 123.075 122.820 0.056 0.000 1.972 126 A HA -0.159 4.162 4.320 0.001 0.000 0.219 126 A C 2.045 179.677 177.584 0.080 0.000 1.169 126 A CA 0.859 52.921 52.037 0.042 0.000 0.635 126 A CB -0.815 18.189 19.000 0.007 0.000 0.810 126 A HN 0.242 nan 8.150 nan 0.000 0.446 127 F N 1.029 120.951 119.950 -0.047 0.000 2.146 127 F HA -0.109 4.418 4.527 0.001 0.000 0.298 127 F C 2.116 177.890 175.800 -0.043 0.000 1.096 127 F CA 1.930 59.902 58.000 -0.046 0.000 1.275 127 F CB -0.198 38.769 39.000 -0.055 0.000 1.008 127 F HN 0.118 nan 8.300 nan 0.000 0.480 128 V N -2.001 117.796 119.914 -0.195 0.000 3.541 128 V HA 0.067 4.187 4.120 0.001 0.000 0.267 128 V C 1.597 177.584 176.094 -0.179 0.000 1.213 128 V CA 1.550 63.649 62.300 -0.335 0.000 1.149 128 V CB -1.179 30.419 31.823 -0.376 0.000 0.822 128 V HN 0.500 nan 8.190 nan 0.000 0.462 129 T N -3.756 110.750 114.554 -0.080 0.000 2.969 129 T HA 0.143 4.493 4.350 0.001 0.000 0.250 129 T C 0.914 175.600 174.700 -0.024 0.000 1.021 129 T CA 0.540 62.629 62.100 -0.019 0.000 1.003 129 T CB -0.324 68.560 68.868 0.026 0.000 1.040 129 T HN 0.394 nan 8.240 nan 0.000 0.492 130 T N 5.190 119.723 114.554 -0.035 0.000 2.799 130 T HA 0.398 4.749 4.350 0.001 0.000 0.296 130 T C -2.502 172.198 174.700 0.001 0.000 0.947 130 T CA -0.778 61.317 62.100 -0.008 0.000 1.141 130 T CB 0.908 69.781 68.868 0.008 0.000 0.891 130 T HN 0.273 nan 8.240 nan 0.000 0.533 131 P HA 0.117 nan 4.420 nan 0.000 0.276 131 P C -0.441 176.947 177.300 0.147 0.000 1.244 131 P CA -0.879 62.259 63.100 0.063 0.000 0.801 131 P CB 0.603 32.322 31.700 0.031 0.000 1.006 132 W N 2.950 124.243 121.300 -0.010 0.000 2.304 132 W HA 0.106 4.767 4.660 0.001 0.000 0.313 132 W C 0.776 177.317 176.519 0.038 0.000 1.323 132 W CA -0.228 57.127 57.345 0.016 0.000 1.223 132 W CB 0.842 30.307 29.460 0.009 0.000 1.237 132 W HN 0.526 nan 8.180 nan 0.000 0.535 133 S N 4.360 119.823 115.700 -0.396 0.000 2.428 133 S HA -0.178 4.292 4.470 0.001 0.000 0.230 133 S C 0.972 175.074 174.600 -0.830 0.000 1.014 133 S CA 1.358 59.270 58.200 -0.479 0.000 0.957 133 S CB -0.236 62.845 63.200 -0.199 0.000 0.784 133 S HN 0.732 nan 8.310 nan 0.000 0.499 134 K N 0.123 119.451 120.400 -1.787 0.000 3.341 134 K HA -0.149 4.172 4.320 0.001 0.000 0.305 134 K C 0.330 176.598 176.600 -0.552 0.000 1.270 134 K CA 0.346 55.919 56.287 -1.190 0.000 0.897 134 K CB -2.725 29.414 32.500 -0.602 0.000 1.264 134 K HN 0.662 nan 8.250 nan 0.000 0.468 135 A N 1.252 123.771 122.820 -0.501 0.000 2.448 135 A HA 0.035 4.356 4.320 0.001 0.000 0.239 135 A C 1.429 178.901 177.584 -0.186 0.000 1.080 135 A CA 0.481 52.339 52.037 -0.299 0.000 0.779 135 A CB 0.525 19.302 19.000 -0.372 0.000 1.026 135 A HN 0.396 nan 8.150 nan 0.000 0.499 136 Q N 0.399 120.104 119.800 -0.158 0.000 2.046 136 Q HA -0.197 4.143 4.340 0.001 0.000 0.200 136 Q C 2.183 178.153 176.000 -0.049 0.000 0.975 136 Q CA 1.882 57.640 55.803 -0.076 0.000 0.836 136 Q CB -0.155 28.539 28.738 -0.073 0.000 0.896 136 Q HN 0.865 nan 8.270 nan 0.000 0.428 137 R N -1.115 119.305 120.500 -0.134 0.000 2.115 137 R HA -0.141 4.199 4.340 0.001 0.000 0.230 137 R C 1.640 177.959 176.300 0.032 0.000 1.111 137 R CA 1.419 57.466 56.100 -0.087 0.000 0.976 137 R CB -0.513 29.695 30.300 -0.153 0.000 0.870 137 R HN 0.356 nan 8.270 nan 0.000 0.445 138 H N 0.806 119.912 119.070 0.060 0.000 2.326 138 H HA -0.068 4.489 4.556 0.001 0.000 0.301 138 H C 1.994 177.483 175.328 0.269 0.000 1.081 138 H CA 1.762 57.917 56.048 0.179 0.000 1.334 138 H CB -0.295 29.636 29.762 0.281 0.000 1.385 138 H HN 0.261 nan 8.280 nan 0.000 0.504 139 Q N 1.261 121.315 119.800 0.422 0.000 2.167 139 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 139 Q C 2.443 178.550 176.000 0.178 0.000 0.970 139 Q CA 1.328 57.334 55.803 0.338 0.000 0.855 139 Q CB -0.050 28.873 28.738 0.308 0.000 0.911 139 Q HN 0.320 nan 8.270 nan 0.000 0.438 140 R N -0.571 120.008 120.500 0.132 0.000 2.096 140 R HA -0.102 4.238 4.340 0.001 0.000 0.235 140 R C 2.041 178.390 176.300 0.081 0.000 1.127 140 R CA 1.596 57.746 56.100 0.083 0.000 0.968 140 R CB 0.020 30.352 30.300 0.053 0.000 0.861 140 R HN 0.178 nan 8.270 nan 0.000 0.440 141 R N -0.261 120.302 120.500 0.105 0.000 2.093 141 R HA 0.055 4.395 4.340 0.001 0.000 0.224 141 R C 2.262 178.604 176.300 0.069 0.000 1.101 141 R CA 1.171 57.323 56.100 0.087 0.000 0.979 141 R CB -0.141 30.224 30.300 0.110 0.000 0.877 141 R HN 0.240 nan 8.270 nan 0.000 0.441 142 I N 1.010 121.627 120.570 0.078 0.000 2.286 142 I HA -0.266 3.904 4.170 0.001 0.000 0.248 142 I C 1.278 177.413 176.117 0.029 0.000 1.115 142 I CA 1.244 62.562 61.300 0.031 0.000 1.392 142 I CB -0.157 37.838 38.000 -0.009 0.000 1.065 142 I HN 0.115 nan 8.210 nan 0.000 0.418 143 D N 0.660 121.088 120.400 0.047 0.000 2.194 143 D HA -0.054 4.586 4.640 0.001 0.000 0.204 143 D C 2.262 178.585 176.300 0.038 0.000 0.964 143 D CA 1.112 55.136 54.000 0.039 0.000 0.846 143 D CB -0.068 40.760 40.800 0.047 0.000 0.962 143 D HN 0.319 nan 8.370 nan 0.000 0.490 144 I N 0.470 121.065 120.570 0.043 0.000 2.226 144 I HA -0.236 3.934 4.170 0.001 0.000 0.245 144 I C 2.253 178.403 176.117 0.055 0.000 1.100 144 I CA 0.551 61.877 61.300 0.043 0.000 1.374 144 I CB -0.010 38.010 38.000 0.035 0.000 1.057 144 I HN -0.002 nan 8.210 nan 0.000 0.413 145 L N 0.876 122.128 121.223 0.048 0.000 2.109 145 L HA -0.047 4.293 4.340 0.001 0.000 0.207 145 L C 2.497 179.413 176.870 0.076 0.000 1.086 145 L CA 1.918 56.797 54.840 0.066 0.000 0.760 145 L CB -0.693 41.390 42.059 0.040 0.000 0.910 145 L HN 0.163 nan 8.230 nan 0.000 0.437 146 A N -0.911 121.930 122.820 0.035 0.000 2.015 146 A HA -0.207 4.113 4.320 0.001 0.000 0.219 146 A C 2.212 179.791 177.584 -0.008 0.000 1.163 146 A CA 1.586 53.627 52.037 0.007 0.000 0.646 146 A CB -0.543 18.456 19.000 -0.001 0.000 0.806 146 A HN 0.524 nan 8.150 nan 0.000 0.448 147 E N -1.114 119.096 120.200 0.017 0.000 2.107 147 E HA -0.170 4.181 4.350 0.001 0.000 0.191 147 E C 1.680 178.274 176.600 -0.010 0.000 0.982 147 E CA 1.350 57.753 56.400 0.005 0.000 0.809 147 E CB -0.552 29.166 29.700 0.029 0.000 0.756 147 E HN 0.690 nan 8.360 nan 0.000 0.459 148 Y N 0.959 121.205 120.300 -0.090 0.000 2.293 148 Y HA -0.060 4.491 4.550 0.001 0.000 0.291 148 Y C 1.915 177.630 175.900 -0.309 0.000 1.137 148 Y CA 1.820 59.841 58.100 -0.132 0.000 1.202 148 Y CB 0.142 38.556 38.460 -0.077 0.000 0.990 148 Y HN 0.084 nan 8.280 nan 0.000 0.537 149 E N -0.099 119.912 120.200 -0.314 0.000 2.150 149 E HA -0.225 4.125 4.350 0.001 0.000 0.193 149 E C 2.255 178.524 176.600 -0.552 0.000 0.985 149 E CA 0.791 56.898 56.400 -0.487 0.000 0.814 149 E CB -0.066 29.540 29.700 -0.157 0.000 0.752 149 E HN 0.440 nan 8.360 nan 0.000 0.466 150 R N 0.015 120.324 120.500 -0.318 0.000 2.062 150 R HA -0.092 4.248 4.340 0.001 0.000 0.229 150 R C 2.416 178.603 176.300 -0.188 0.000 1.128 150 R CA 1.946 57.932 56.100 -0.190 0.000 0.960 150 R CB -0.020 30.220 30.300 -0.099 0.000 0.855 150 R HN 0.202 nan 8.270 nan 0.000 0.432 151 T N -4.401 110.016 114.554 -0.229 0.000 3.023 151 T HA 0.060 4.410 4.350 0.001 0.000 0.249 151 T C 0.111 174.741 174.700 -0.116 0.000 1.050 151 T CA 0.449 62.477 62.100 -0.120 0.000 1.088 151 T CB 0.016 68.846 68.868 -0.063 0.000 0.946 151 T HN 0.535 nan 8.240 nan 0.000 0.480 152 H N 0.781 119.625 119.070 -0.378 0.000 2.862 152 H HA -0.093 4.463 4.556 0.001 0.000 0.290 152 H C -0.466 174.740 175.328 -0.202 0.000 1.211 152 H CA 0.756 56.444 56.048 -0.599 0.000 1.140 152 H CB -1.955 27.575 29.762 -0.386 0.000 1.341 152 H HN 0.517 nan 8.280 nan 0.000 0.392 153 E N 0.458 120.673 120.200 0.025 0.000 2.081 153 E HA 0.574 4.924 4.350 0.001 0.000 0.276 153 E C -0.103 176.688 176.600 0.317 0.000 0.950 153 E CA 0.065 56.559 56.400 0.157 0.000 0.776 153 E CB 0.940 30.691 29.700 0.085 0.000 1.094 153 E HN 0.471 nan 8.360 nan 0.000 0.402 154 A N 5.744 128.754 122.820 0.316 0.000 2.548 154 A HA 0.193 4.513 4.320 0.001 0.000 0.247 154 A C -1.836 175.807 177.584 0.099 0.000 1.067 154 A CA -0.984 51.166 52.037 0.187 0.000 0.757 154 A CB -0.433 18.625 19.000 0.097 0.000 0.996 154 A HN 0.438 nan 8.150 nan 0.000 0.504 155 P HA 0.333 nan 4.420 nan 0.000 0.274 155 P C -2.565 174.744 177.300 0.015 0.000 1.237 155 P CA -1.128 61.993 63.100 0.036 0.000 0.793 155 P CB -0.330 31.383 31.700 0.021 0.000 0.977 156 P HA 0.102 nan 4.420 nan 0.000 0.271 156 P C -0.553 176.750 177.300 0.004 0.000 1.216 156 P CA -0.011 63.097 63.100 0.012 0.000 0.771 156 P CB 0.393 32.102 31.700 0.014 0.000 0.864 157 V N 5.844 125.759 119.914 0.002 0.000 2.498 157 V HA 0.124 4.244 4.120 0.001 0.000 0.279 157 V C -1.395 174.700 176.094 0.003 0.000 1.048 157 V CA -1.148 61.151 62.300 -0.001 0.000 0.967 157 V CB 0.501 32.322 31.823 -0.003 0.000 0.988 157 V HN 0.521 nan 8.190 nan 0.000 0.473 158 P HA 0.193 nan 4.420 nan 0.000 0.311 158 P C 0.251 177.553 177.300 0.004 0.000 1.543 158 P CA 0.576 63.679 63.100 0.004 0.000 0.766 158 P CB -0.358 31.345 31.700 0.005 0.000 1.711 159 G N -1.095 107.707 108.800 0.004 0.000 2.318 159 G HA2 0.507 4.468 3.960 0.001 0.000 0.306 159 G HA3 0.507 4.468 3.960 0.001 0.000 0.306 159 G C -1.418 173.484 174.900 0.004 0.000 1.696 159 G CA -0.096 45.006 45.100 0.004 0.000 0.905 159 G HN 0.239 nan 8.290 nan 0.000 0.700 160 A N 0.000 122.823 122.820 0.005 0.000 2.254 160 A HA 0.000 4.320 4.320 0.001 0.000 0.244 160 A CA 0.000 52.040 52.037 0.005 0.000 0.836 160 A CB 0.000 19.003 19.000 0.006 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486