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 1q4s_1_B DATA FIRST_RESID 12 DATA SEQUENCE GGNLPDVASH YPVAYEQTLD GTVGFVIDEM TPERATASVE VTDTLRQRWG DATA SEQUENCE LVHGGAYCAL AEMLATEATV AVVHEKGMMA VGQSNHTSFF RPVKEGHVRA DATA SEQUENCE EAVRIHAGST TWFWDVSLRD DAGRLCAVSS MSIAVRPRRD 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.313 174.900 -0.978 0.000 0.946 12 G CA 0.000 44.756 45.100 -0.573 0.000 0.502 13 G N 0.377 108.427 108.800 -1.249 0.000 3.277 13 G HA2 0.362 4.321 3.960 -0.000 0.000 0.243 13 G HA3 0.362 4.321 3.960 -0.000 0.000 0.243 13 G C 0.555 175.261 174.900 -0.324 0.000 1.107 13 G CA 0.904 45.522 45.100 -0.804 0.000 0.771 13 G HN 1.135 nan 8.290 nan 0.000 0.544 14 N N -1.331 117.173 118.700 -0.327 0.000 2.776 14 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 14 N C -0.044 175.374 175.510 -0.154 0.000 1.111 14 N CA 0.138 53.074 53.050 -0.191 0.000 0.711 14 N CB -1.642 36.767 38.487 -0.129 0.000 1.065 14 N HN 0.174 nan 8.380 nan 0.000 0.556 15 L N 0.550 121.662 121.223 -0.184 0.000 2.464 15 L HA 0.387 4.726 4.340 -0.000 0.000 0.264 15 L C -1.191 175.594 176.870 -0.143 0.000 1.199 15 L CA -1.058 53.690 54.840 -0.152 0.000 0.818 15 L CB -0.379 41.578 42.059 -0.170 0.000 1.102 15 L HN 0.128 nan 8.230 nan 0.000 0.473 16 P HA -0.016 nan 4.420 nan 0.000 0.263 16 P C -0.892 176.373 177.300 -0.058 0.000 1.195 16 P CA -0.131 62.924 63.100 -0.074 0.000 0.762 16 P CB 0.222 31.887 31.700 -0.059 0.000 0.799 17 D N 3.120 123.511 120.400 -0.015 0.000 2.435 17 D HA 0.094 4.733 4.640 -0.000 0.000 0.230 17 D C 0.932 177.273 176.300 0.068 0.000 1.215 17 D CA -0.202 53.834 54.000 0.060 0.000 0.947 17 D CB -0.021 40.801 40.800 0.037 0.000 1.048 17 D HN 0.101 nan 8.370 nan 0.000 0.512 18 V N 1.060 121.021 119.914 0.078 0.000 3.477 18 V HA 0.684 4.804 4.120 -0.000 0.000 0.297 18 V C 0.524 176.582 176.094 -0.059 0.000 1.433 18 V CA 0.196 62.474 62.300 -0.036 0.000 1.052 18 V CB -0.254 31.404 31.823 -0.275 0.000 0.895 18 V HN 0.414 nan 8.190 nan 0.000 0.438 19 A N 0.363 123.127 122.820 -0.093 0.000 2.566 19 A HA 0.747 5.066 4.320 -0.000 0.000 0.292 19 A C 0.802 178.134 177.584 -0.420 0.000 1.112 19 A CA 0.292 52.172 52.037 -0.262 0.000 0.707 19 A CB 1.496 20.268 19.000 -0.380 0.000 1.302 19 A HN 0.319 nan 8.150 nan 0.000 0.409 20 S N 0.038 115.536 115.700 -0.337 0.000 2.414 20 S HA 0.092 4.562 4.470 -0.000 0.000 0.227 20 S C 0.567 174.682 174.600 -0.807 0.000 1.022 20 S CA 0.788 58.721 58.200 -0.445 0.000 0.958 20 S CB -0.253 62.765 63.200 -0.304 0.000 0.797 20 S HN 0.721 nan 8.310 nan 0.000 0.493 21 H N -0.539 118.266 119.070 -0.441 0.000 2.717 21 H HA 0.497 5.053 4.556 -0.001 0.000 0.366 21 H C -1.644 173.345 175.328 -0.564 0.000 1.132 21 H CA -0.688 55.146 56.048 -0.357 0.000 1.180 21 H CB 1.338 31.005 29.762 -0.159 0.000 1.678 21 H HN 0.216 nan 8.280 nan 0.000 0.537 22 Y N 0.935 121.298 120.300 0.105 0.000 2.409 22 Y HA 0.210 4.760 4.550 -0.001 0.000 0.343 22 Y C -1.317 174.622 175.900 0.065 0.000 0.973 22 Y CA -1.755 56.381 58.100 0.060 0.000 1.064 22 Y CB 1.243 39.719 38.460 0.026 0.000 1.207 22 Y HN 0.485 nan 8.280 nan 0.000 0.452 23 P HA -0.071 nan 4.420 nan 0.000 0.218 23 P C -0.521 176.838 177.300 0.099 0.000 1.149 23 P CA 1.044 64.211 63.100 0.112 0.000 0.817 23 P CB 0.295 32.042 31.700 0.079 0.000 0.785 24 V N -0.522 119.458 119.914 0.110 0.000 2.588 24 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 24 V C 0.036 176.172 176.094 0.069 0.000 1.042 24 V CA -1.559 60.778 62.300 0.061 0.000 0.877 24 V CB 1.530 33.364 31.823 0.018 0.000 0.996 24 V HN 0.020 nan 8.190 nan 0.000 0.425 25 A N 2.856 125.710 122.820 0.057 0.000 2.425 25 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 25 A C 0.751 178.361 177.584 0.044 0.000 1.084 25 A CA -0.024 52.055 52.037 0.070 0.000 0.781 25 A CB -0.065 18.971 19.000 0.060 0.000 1.019 25 A HN 1.045 nan 8.150 nan 0.000 0.490 26 Y N 1.776 122.041 120.300 -0.058 0.000 2.062 26 Y HA -0.344 4.206 4.550 -0.001 0.000 0.276 26 Y C 1.828 177.689 175.900 -0.065 0.000 1.189 26 Y CA 2.946 60.999 58.100 -0.077 0.000 1.130 26 Y CB -0.204 38.204 38.460 -0.086 0.000 0.959 26 Y HN 0.818 nan 8.280 nan 0.000 0.499 27 E N -0.183 119.962 120.200 -0.090 0.000 2.265 27 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 27 E C 1.924 178.396 176.600 -0.214 0.000 0.996 27 E CA 1.439 57.724 56.400 -0.190 0.000 0.832 27 E CB -0.261 29.439 29.700 0.001 0.000 0.756 27 E HN 0.547 nan 8.360 nan 0.000 0.491 28 Q N -0.102 119.605 119.800 -0.154 0.000 2.376 28 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 28 Q C 0.527 176.429 176.000 -0.162 0.000 0.921 28 Q CA 0.769 56.495 55.803 -0.129 0.000 0.911 28 Q CB 0.142 28.840 28.738 -0.066 0.000 1.032 28 Q HN 0.403 nan 8.270 nan 0.000 0.510 29 T N -1.848 112.584 114.554 -0.203 0.000 2.748 29 T HA 0.023 4.373 4.350 -0.000 0.000 0.304 29 T C 1.236 175.790 174.700 -0.244 0.000 1.041 29 T CA -0.373 61.614 62.100 -0.189 0.000 1.033 29 T CB 0.513 69.278 68.868 -0.172 0.000 0.995 29 T HN 0.103 nan 8.240 nan 0.000 0.536 30 L N 0.616 121.723 121.223 -0.193 0.000 2.046 30 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 30 L C 2.161 178.814 176.870 -0.362 0.000 1.077 30 L CA 1.926 56.628 54.840 -0.229 0.000 0.747 30 L CB -1.146 40.822 42.059 -0.152 0.000 0.896 30 L HN 0.746 nan 8.230 nan 0.000 0.432 31 D N -0.271 119.943 120.400 -0.310 0.000 2.104 31 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 31 D C 1.971 177.935 176.300 -0.560 0.000 0.994 31 D CA 1.682 55.461 54.000 -0.368 0.000 0.830 31 D CB -0.285 40.506 40.800 -0.015 0.000 0.959 31 D HN 0.587 nan 8.370 nan 0.000 0.452 32 G N 0.266 108.565 108.800 -0.836 0.000 2.448 32 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 32 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 32 G C 1.682 176.229 174.900 -0.588 0.000 1.135 32 G CA 0.835 45.174 45.100 -1.269 0.000 0.784 32 G HN 0.185 nan 8.290 nan 0.000 0.543 33 T N 0.790 115.067 114.554 -0.461 0.000 2.821 33 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 33 T C 2.562 177.077 174.700 -0.308 0.000 1.046 33 T CA 1.610 63.519 62.100 -0.318 0.000 1.139 33 T CB -0.115 68.592 68.868 -0.268 0.000 0.871 33 T HN 0.306 nan 8.240 nan 0.000 0.454 34 V N -1.602 118.053 119.914 -0.432 0.000 3.354 34 V HA 0.581 4.701 4.120 -0.000 0.000 0.258 34 V C 1.513 177.406 176.094 -0.336 0.000 1.159 34 V CA 0.460 62.507 62.300 -0.421 0.000 1.125 34 V CB -0.625 30.833 31.823 -0.610 0.000 0.774 34 V HN 0.518 nan 8.190 nan 0.000 0.464 35 G N 0.046 108.655 108.800 -0.318 0.000 2.167 35 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.194 35 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.194 35 G C -0.454 174.524 174.900 0.130 0.000 1.027 35 G CA -0.165 44.896 45.100 -0.065 0.000 0.717 35 G HN 0.358 nan 8.290 nan 0.000 0.501 36 F N 0.007 119.994 119.950 0.063 0.000 2.484 36 F HA 0.578 5.105 4.527 -0.000 0.000 0.360 36 F C 0.817 176.689 175.800 0.120 0.000 1.101 36 F CA -1.278 56.764 58.000 0.070 0.000 1.251 36 F CB 1.515 40.539 39.000 0.040 0.000 1.132 36 F HN -0.002 nan 8.300 nan 0.000 0.570 37 V N 5.191 125.253 119.914 0.247 0.000 2.686 37 V HA 0.354 4.474 4.120 -0.000 0.000 0.306 37 V C -0.028 176.084 176.094 0.030 0.000 1.065 37 V CA -0.940 61.422 62.300 0.104 0.000 0.894 37 V CB 2.233 34.092 31.823 0.059 0.000 1.004 37 V HN 0.493 nan 8.190 nan 0.000 0.424 38 I N 4.161 124.722 120.570 -0.015 0.000 2.471 38 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 38 I C 0.780 176.874 176.117 -0.038 0.000 1.079 38 I CA 0.291 61.566 61.300 -0.042 0.000 1.398 38 I CB 0.773 38.735 38.000 -0.063 0.000 1.403 38 I HN 0.743 nan 8.210 nan 0.000 0.530 39 D N 5.148 125.530 120.400 -0.031 0.000 2.648 39 D HA 0.094 4.733 4.640 -0.000 0.000 0.261 39 D C 0.126 176.415 176.300 -0.019 0.000 1.261 39 D CA 0.506 54.493 54.000 -0.022 0.000 1.011 39 D CB 0.245 41.036 40.800 -0.015 0.000 1.092 39 D HN 0.536 nan 8.370 nan 0.000 0.417 40 E N 0.095 120.289 120.200 -0.011 0.000 2.222 40 E HA 0.575 4.925 4.350 -0.000 0.000 0.272 40 E C -0.639 175.964 176.600 0.004 0.000 0.982 40 E CA -0.384 56.017 56.400 0.001 0.000 0.842 40 E CB 2.678 32.388 29.700 0.016 0.000 1.144 40 E HN -0.000 nan 8.360 nan 0.000 0.397 41 M N 2.266 121.877 119.600 0.018 0.000 2.164 41 M HA 0.198 4.677 4.480 -0.000 0.000 0.260 41 M C -1.416 174.926 176.300 0.070 0.000 0.974 41 M CA -0.121 55.199 55.300 0.034 0.000 1.020 41 M CB 1.612 34.216 32.600 0.006 0.000 1.903 41 M HN 0.700 nan 8.290 nan 0.000 0.469 42 T N 1.003 115.628 114.554 0.118 0.000 2.907 42 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 42 T C -2.604 172.236 174.700 0.233 0.000 1.066 42 T CA -1.495 60.688 62.100 0.139 0.000 1.012 42 T CB 1.516 70.449 68.868 0.108 0.000 1.184 42 T HN 0.338 nan 8.240 nan 0.000 0.522 43 P HA 0.056 nan 4.420 nan 0.000 0.220 43 P C 0.842 178.319 177.300 0.295 0.000 1.148 43 P CA 0.996 64.281 63.100 0.307 0.000 0.803 43 P CB 0.146 31.967 31.700 0.202 0.000 0.782 44 E N -1.677 118.617 120.200 0.157 0.000 2.489 44 E HA 0.159 4.508 4.350 -0.000 0.000 0.204 44 E C 0.751 177.449 176.600 0.164 0.000 1.006 44 E CA -0.075 56.327 56.400 0.004 0.000 0.936 44 E CB 0.774 30.450 29.700 -0.040 0.000 1.002 44 E HN 0.080 nan 8.360 nan 0.000 0.488 45 R N 0.325 121.033 120.500 0.347 0.000 2.604 45 R HA 0.596 4.936 4.340 -0.000 0.000 0.261 45 R C -2.086 174.369 176.300 0.259 0.000 1.080 45 R CA -0.316 55.992 56.100 0.345 0.000 0.917 45 R CB 1.855 32.258 30.300 0.172 0.000 1.252 45 R HN 0.040 nan 8.270 nan 0.000 0.456 46 A N 1.287 124.220 122.820 0.188 0.000 2.587 46 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 46 A C -1.143 176.445 177.584 0.006 0.000 1.087 46 A CA -0.556 51.509 52.037 0.047 0.000 0.692 46 A CB 2.002 20.966 19.000 -0.060 0.000 1.291 46 A HN 0.718 nan 8.150 nan 0.000 0.407 47 T N -1.565 112.979 114.554 -0.018 0.000 2.906 47 T HA 0.964 5.314 4.350 -0.000 0.000 0.295 47 T C -0.382 174.288 174.700 -0.050 0.000 1.075 47 T CA -0.072 62.011 62.100 -0.027 0.000 1.005 47 T CB 1.707 70.572 68.868 -0.005 0.000 1.136 47 T HN 2.433 nan 8.240 nan 0.000 0.498 48 A N 1.068 123.853 122.820 -0.059 0.000 2.599 48 A HA 0.979 5.299 4.320 -0.000 0.000 0.290 48 A C -0.475 177.081 177.584 -0.046 0.000 1.101 48 A CA -0.421 51.578 52.037 -0.063 0.000 0.674 48 A CB 1.223 20.156 19.000 -0.111 0.000 1.277 48 A HN 2.090 nan 8.150 nan 0.000 0.419 49 S N -1.260 114.436 115.700 -0.007 0.000 2.643 49 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 49 S C -1.403 173.270 174.600 0.122 0.000 1.166 49 S CA -0.144 58.079 58.200 0.038 0.000 0.815 49 S CB 1.064 64.297 63.200 0.056 0.000 1.139 49 S HN 2.353 nan 8.310 nan 0.000 0.472 50 V N 0.099 120.110 119.914 0.162 0.000 3.048 50 V HA 0.549 4.668 4.120 -0.000 0.000 0.303 50 V C -1.717 174.460 176.094 0.140 0.000 1.214 50 V CA -0.634 61.788 62.300 0.204 0.000 0.984 50 V CB 2.072 34.101 31.823 0.343 0.000 1.054 50 V HN 1.069 nan 8.190 nan 0.000 0.430 51 E N 3.341 123.581 120.200 0.066 0.000 2.283 51 E HA 0.434 4.784 4.350 -0.000 0.000 0.278 51 E C -0.716 175.802 176.600 -0.136 0.000 1.027 51 E CA -0.556 55.764 56.400 -0.133 0.000 0.843 51 E CB 1.957 31.581 29.700 -0.127 0.000 1.062 51 E HN 0.562 nan 8.360 nan 0.000 0.401 52 V N 3.638 123.425 119.914 -0.212 0.000 2.521 52 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 52 V C 0.623 176.654 176.094 -0.106 0.000 1.034 52 V CA 0.360 62.587 62.300 -0.121 0.000 1.045 52 V CB 0.363 32.127 31.823 -0.098 0.000 0.974 52 V HN 0.864 nan 8.190 nan 0.000 0.480 53 T N 0.014 114.522 114.554 -0.076 0.000 2.838 53 T HA 0.361 4.710 4.350 -0.000 0.000 0.292 53 T C 0.450 175.118 174.700 -0.053 0.000 1.113 53 T CA -0.727 61.334 62.100 -0.065 0.000 1.008 53 T CB 1.739 70.567 68.868 -0.066 0.000 1.259 53 T HN 0.367 nan 8.240 nan 0.000 0.520 54 D N 0.781 121.153 120.400 -0.048 0.000 2.218 54 D HA -0.012 4.627 4.640 -0.000 0.000 0.204 54 D C 1.961 178.233 176.300 -0.046 0.000 0.976 54 D CA 1.338 55.314 54.000 -0.041 0.000 0.853 54 D CB -0.506 40.270 40.800 -0.041 0.000 0.939 54 D HN 0.705 nan 8.370 nan 0.000 0.481 55 T N 0.431 114.946 114.554 -0.066 0.000 2.977 55 T HA -0.097 4.252 4.350 -0.000 0.000 0.271 55 T C 1.674 176.319 174.700 -0.092 0.000 1.105 55 T CA 0.354 62.402 62.100 -0.087 0.000 1.116 55 T CB 0.083 68.883 68.868 -0.114 0.000 0.878 55 T HN 0.051 nan 8.240 nan 0.000 0.509 56 L N -0.112 121.069 121.223 -0.070 0.000 2.554 56 L HA 0.331 4.670 4.340 -0.000 0.000 0.225 56 L C 0.950 177.825 176.870 0.009 0.000 1.104 56 L CA 0.512 55.320 54.840 -0.053 0.000 0.866 56 L CB 0.009 42.036 42.059 -0.054 0.000 1.047 56 L HN -0.003 nan 8.230 nan 0.000 0.468 57 R N -0.895 119.618 120.500 0.022 0.000 2.608 57 R HA 0.480 4.819 4.340 -0.000 0.000 0.255 57 R C -0.374 176.006 176.300 0.133 0.000 1.086 57 R CA -0.725 55.416 56.100 0.068 0.000 1.125 57 R CB 0.726 31.044 30.300 0.030 0.000 1.193 57 R HN 0.059 nan 8.270 nan 0.000 0.553 58 Q N -0.109 119.765 119.800 0.123 0.000 2.194 58 Q HA 0.252 4.592 4.340 -0.000 0.000 0.245 58 Q C 0.649 176.650 176.000 0.001 0.000 0.993 58 Q CA -0.862 55.007 55.803 0.110 0.000 0.930 58 Q CB 0.512 29.251 28.738 0.001 0.000 1.238 58 Q HN 0.565 nan 8.270 nan 0.000 0.486 59 R N -0.752 119.669 120.500 -0.133 0.000 2.200 59 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 59 R C 0.336 176.363 176.300 -0.454 0.000 1.127 59 R CA 1.557 57.444 56.100 -0.355 0.000 0.989 59 R CB -0.357 29.618 30.300 -0.542 0.000 0.869 59 R HN 0.704 nan 8.270 nan 0.000 0.459 60 W N 0.531 121.815 121.300 -0.026 0.000 3.180 60 W HA 0.343 5.003 4.660 -0.000 0.000 0.254 60 W C 1.200 177.708 176.519 -0.017 0.000 1.318 60 W CA 0.524 57.854 57.345 -0.025 0.000 1.608 60 W CB 0.318 29.756 29.460 -0.036 0.000 1.124 60 W HN 0.435 nan 8.180 nan 0.000 0.694 61 G N -0.159 108.702 108.800 0.102 0.000 2.175 61 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 61 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 61 G C 0.048 174.997 174.900 0.082 0.000 0.982 61 G CA -0.158 44.987 45.100 0.074 0.000 0.641 61 G HN 0.159 nan 8.290 nan 0.000 0.527 62 L N 0.689 121.977 121.223 0.108 0.000 2.352 62 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 62 L C 1.149 178.070 176.870 0.085 0.000 1.034 62 L CA -1.369 53.526 54.840 0.093 0.000 0.806 62 L CB 1.669 43.783 42.059 0.092 0.000 1.244 62 L HN -0.095 nan 8.230 nan 0.000 0.447 63 V N 1.448 121.413 119.914 0.086 0.000 2.540 63 V HA -0.080 4.040 4.120 -0.000 0.000 0.297 63 V C 0.667 176.839 176.094 0.130 0.000 1.024 63 V CA -0.002 62.324 62.300 0.043 0.000 1.105 63 V CB -0.107 31.653 31.823 -0.105 0.000 0.938 63 V HN 0.549 nan 8.190 nan 0.000 0.482 64 H N 3.859 122.941 119.070 0.020 0.000 3.001 64 H HA 0.007 4.563 4.556 -0.000 0.000 0.334 64 H C 1.387 176.798 175.328 0.139 0.000 1.034 64 H CA 0.912 56.992 56.048 0.052 0.000 1.420 64 H CB 1.396 31.176 29.762 0.029 0.000 1.405 64 H HN 0.773 nan 8.280 nan 0.000 0.593 65 G N 3.280 112.135 108.800 0.091 0.000 2.442 65 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.219 65 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.219 65 G C 1.693 176.926 174.900 0.554 0.000 1.141 65 G CA 0.592 45.737 45.100 0.074 0.000 0.763 65 G HN 0.715 nan 8.290 nan 0.000 0.554 66 G N 0.866 110.015 108.800 0.581 0.000 2.448 66 G HA2 0.073 4.032 3.960 -0.000 0.000 0.219 66 G HA3 0.073 4.032 3.960 -0.000 0.000 0.219 66 G C 1.934 177.007 174.900 0.288 0.000 1.127 66 G CA 1.401 46.739 45.100 0.397 0.000 0.766 66 G HN 0.638 nan 8.290 nan 0.000 0.552 67 A N 0.308 123.291 122.820 0.270 0.000 1.898 67 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 67 A C 2.150 179.846 177.584 0.186 0.000 1.181 67 A CA 1.354 53.495 52.037 0.172 0.000 0.620 67 A CB -0.568 18.447 19.000 0.025 0.000 0.819 67 A HN 0.404 nan 8.150 nan 0.000 0.442 68 Y N -0.329 120.105 120.300 0.223 0.000 2.181 68 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 68 Y C 2.881 178.821 175.900 0.067 0.000 1.146 68 Y CA 1.111 59.296 58.100 0.140 0.000 1.164 68 Y CB -1.161 37.436 38.460 0.228 0.000 0.982 68 Y HN 0.367 nan 8.280 nan 0.000 0.515 69 C N -0.164 119.338 119.300 0.337 0.000 2.413 69 C HA -0.247 4.213 4.460 -0.000 0.000 0.276 69 C C 3.057 178.109 174.990 0.105 0.000 1.236 69 C CA 1.194 60.323 59.018 0.184 0.000 1.735 69 C CB -1.530 26.343 27.740 0.222 0.000 2.031 69 C HN 0.650 nan 8.230 nan 0.000 0.474 70 A N -0.221 122.692 122.820 0.154 0.000 1.930 70 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 70 A C 2.033 179.635 177.584 0.031 0.000 1.175 70 A CA 1.532 53.676 52.037 0.178 0.000 0.627 70 A CB -0.602 18.590 19.000 0.321 0.000 0.815 70 A HN 0.490 nan 8.150 nan 0.000 0.443 71 L N -0.133 120.949 121.223 -0.236 0.000 2.017 71 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 71 L C 2.691 179.328 176.870 -0.388 0.000 1.073 71 L CA 2.269 56.639 54.840 -0.784 0.000 0.745 71 L CB -0.946 40.638 42.059 -0.790 0.000 0.894 71 L HN 0.337 nan 8.230 nan 0.000 0.432 72 A N -0.902 121.796 122.820 -0.203 0.000 1.902 72 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 72 A C 2.234 179.725 177.584 -0.155 0.000 1.181 72 A CA 1.680 53.623 52.037 -0.157 0.000 0.623 72 A CB -0.711 18.233 19.000 -0.094 0.000 0.818 72 A HN 0.564 nan 8.150 nan 0.000 0.443 73 E N -0.427 119.711 120.200 -0.103 0.000 2.023 73 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 73 E C 2.024 178.556 176.600 -0.112 0.000 1.003 73 E CA 1.866 58.217 56.400 -0.081 0.000 0.809 73 E CB -0.331 29.359 29.700 -0.017 0.000 0.755 73 E HN 0.472 nan 8.360 nan 0.000 0.449 74 M N 0.145 119.687 119.600 -0.096 0.000 2.117 74 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 74 M C 2.151 178.348 176.300 -0.171 0.000 1.065 74 M CA 1.304 56.551 55.300 -0.089 0.000 1.114 74 M CB -0.550 32.048 32.600 -0.003 0.000 1.361 74 M HN 0.379 nan 8.290 nan 0.000 0.408 75 L N 1.229 122.314 121.223 -0.229 0.000 1.989 75 L HA -0.103 4.236 4.340 -0.000 0.000 0.211 75 L C 2.556 179.157 176.870 -0.448 0.000 1.071 75 L CA 2.554 57.221 54.840 -0.288 0.000 0.749 75 L CB -1.242 40.654 42.059 -0.271 0.000 0.890 75 L HN 0.350 nan 8.230 nan 0.000 0.431 76 A N -1.834 120.694 122.820 -0.487 0.000 1.902 76 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 76 A C 2.235 179.419 177.584 -0.667 0.000 1.181 76 A CA 2.271 53.820 52.037 -0.814 0.000 0.623 76 A CB -1.173 17.537 19.000 -0.483 0.000 0.818 76 A HN 0.536 nan 8.150 nan 0.000 0.443 77 T N -0.032 114.319 114.554 -0.338 0.000 2.701 77 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 77 T C 1.805 176.376 174.700 -0.215 0.000 1.040 77 T CA 1.343 63.318 62.100 -0.208 0.000 1.147 77 T CB -0.274 68.522 68.868 -0.119 0.000 0.865 77 T HN 0.458 nan 8.240 nan 0.000 0.426 78 E N 1.453 121.525 120.200 -0.212 0.000 2.160 78 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 78 E C 2.464 178.950 176.600 -0.191 0.000 0.991 78 E CA 1.119 57.414 56.400 -0.175 0.000 0.810 78 E CB -0.421 29.194 29.700 -0.142 0.000 0.742 78 E HN 0.520 nan 8.360 nan 0.000 0.466 79 A N 0.673 123.304 122.820 -0.315 0.000 2.067 79 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 79 A C 2.333 179.924 177.584 0.011 0.000 1.158 79 A CA 1.623 53.511 52.037 -0.248 0.000 0.661 79 A CB -0.457 18.116 19.000 -0.711 0.000 0.801 79 A HN 0.195 nan 8.150 nan 0.000 0.452 80 T N -0.679 113.821 114.554 -0.091 0.000 2.809 80 T HA -0.060 4.289 4.350 -0.000 0.000 0.260 80 T C 1.880 176.423 174.700 -0.262 0.000 1.039 80 T CA 1.284 63.272 62.100 -0.187 0.000 1.141 80 T CB -0.374 68.349 68.868 -0.241 0.000 0.869 80 T HN 0.125 nan 8.240 nan 0.000 0.437 81 V N 2.145 121.966 119.914 -0.154 0.000 2.324 81 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 81 V C 2.949 179.033 176.094 -0.017 0.000 1.060 81 V CA 1.778 64.034 62.300 -0.072 0.000 1.042 81 V CB -1.286 30.498 31.823 -0.065 0.000 0.650 81 V HN 0.547 nan 8.190 nan 0.000 0.450 82 A N -0.624 122.183 122.820 -0.022 0.000 1.997 82 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 82 A C 2.325 179.951 177.584 0.071 0.000 1.172 82 A CA 2.523 54.575 52.037 0.025 0.000 0.645 82 A CB -0.524 18.500 19.000 0.040 0.000 0.813 82 A HN 0.403 nan 8.150 nan 0.000 0.454 83 V N -0.717 119.239 119.914 0.070 0.000 2.492 83 V HA -0.099 4.021 4.120 -0.000 0.000 0.241 83 V C 2.532 178.666 176.094 0.067 0.000 1.041 83 V CA 1.450 63.820 62.300 0.116 0.000 1.057 83 V CB -0.073 31.909 31.823 0.264 0.000 0.711 83 V HN 0.573 nan 8.190 nan 0.000 0.468 84 V N -2.043 117.848 119.914 -0.039 0.000 3.129 84 V HA -0.107 4.013 4.120 -0.000 0.000 0.259 84 V C 2.225 178.324 176.094 0.009 0.000 1.116 84 V CA 1.666 63.941 62.300 -0.043 0.000 1.127 84 V CB -1.062 30.656 31.823 -0.175 0.000 0.742 84 V HN 0.655 nan 8.190 nan 0.000 0.474 85 H N 2.307 121.350 119.070 -0.044 0.000 2.290 85 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 85 H C 2.343 177.669 175.328 -0.004 0.000 1.087 85 H CA 2.584 58.620 56.048 -0.020 0.000 1.291 85 H CB -0.107 29.654 29.762 -0.003 0.000 1.369 85 H HN 0.798 nan 8.280 nan 0.000 0.492 86 E N 1.114 121.377 120.200 0.105 0.000 2.396 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 86 E C 0.945 177.533 176.600 -0.019 0.000 1.023 86 E CA 1.069 57.494 56.400 0.043 0.000 0.857 86 E CB -0.133 29.617 29.700 0.083 0.000 0.775 86 E HN 0.446 nan 8.360 nan 0.000 0.525 87 K N 0.029 120.412 120.400 -0.030 0.000 2.446 87 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 87 K C 0.759 177.322 176.600 -0.063 0.000 1.027 87 K CA 0.305 56.576 56.287 -0.025 0.000 1.166 87 K CB 0.774 33.281 32.500 0.012 0.000 0.869 87 K HN 0.282 nan 8.250 nan 0.000 0.504 88 G N 1.404 110.126 108.800 -0.130 0.000 2.148 88 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 88 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 88 G C 0.085 174.916 174.900 -0.115 0.000 0.981 88 G CA 0.189 45.211 45.100 -0.130 0.000 0.670 88 G HN 0.128 nan 8.290 nan 0.000 0.528 89 M N -0.418 119.109 119.600 -0.121 0.000 2.664 89 M HA 0.806 5.286 4.480 -0.000 0.000 0.314 89 M C 0.329 176.587 176.300 -0.071 0.000 1.200 89 M CA -1.129 54.124 55.300 -0.079 0.000 0.916 89 M CB 1.578 34.141 32.600 -0.061 0.000 1.717 89 M HN 0.358 nan 8.290 nan 0.000 0.470 90 M N 0.946 120.524 119.600 -0.037 0.000 2.508 90 M HA 0.931 5.411 4.480 -0.000 0.000 0.327 90 M C -1.057 175.225 176.300 -0.029 0.000 1.160 90 M CA -0.437 54.862 55.300 -0.002 0.000 0.980 90 M CB 1.931 34.539 32.600 0.014 0.000 1.693 90 M HN 0.609 nan 8.290 nan 0.000 0.452 91 A N 2.298 125.101 122.820 -0.028 0.000 2.356 91 A HA 0.895 5.215 4.320 -0.000 0.000 0.310 91 A C -0.889 176.677 177.584 -0.029 0.000 1.075 91 A CA -0.484 51.516 52.037 -0.063 0.000 0.746 91 A CB 1.310 20.223 19.000 -0.145 0.000 1.221 91 A HN 1.771 nan 8.150 nan 0.000 0.443 92 V N -0.290 119.615 119.914 -0.015 0.000 3.049 92 V HA 0.933 5.052 4.120 -0.000 0.000 0.309 92 V C 0.327 176.428 176.094 0.010 0.000 1.148 92 V CA -0.301 61.998 62.300 -0.001 0.000 0.990 92 V CB 1.212 33.041 31.823 0.011 0.000 1.039 92 V HN 1.573 nan 8.190 nan 0.000 0.430 93 G N 2.093 110.897 108.800 0.005 0.000 2.432 93 G HA2 0.432 4.391 3.960 -0.000 0.000 0.239 93 G HA3 0.432 4.391 3.960 -0.000 0.000 0.239 93 G C 0.323 175.243 174.900 0.034 0.000 1.291 93 G CA 0.444 45.553 45.100 0.016 0.000 0.863 93 G HN 1.268 nan 8.290 nan 0.000 0.560 94 Q N 0.150 119.982 119.800 0.053 0.000 2.369 94 Q HA 0.278 4.618 4.340 -0.000 0.000 0.254 94 Q C 0.699 176.737 176.000 0.064 0.000 0.858 94 Q CA 0.260 56.100 55.803 0.063 0.000 0.961 94 Q CB 0.713 29.500 28.738 0.082 0.000 1.119 94 Q HN 0.459 nan 8.270 nan 0.000 0.538 95 S N 0.434 116.173 115.700 0.065 0.000 2.546 95 S HA 0.468 4.938 4.470 -0.000 0.000 0.272 95 S C -2.058 172.567 174.600 0.041 0.000 1.140 95 S CA -0.688 57.551 58.200 0.066 0.000 0.920 95 S CB 1.720 64.982 63.200 0.104 0.000 1.083 95 S HN 0.333 nan 8.310 nan 0.000 0.476 96 N N 2.675 121.404 118.700 0.049 0.000 2.549 96 N HA 0.250 4.990 4.740 -0.000 0.000 0.281 96 N C -1.783 173.789 175.510 0.103 0.000 1.084 96 N CA -0.277 52.798 53.050 0.042 0.000 0.862 96 N CB 1.137 39.640 38.487 0.027 0.000 1.333 96 N HN 0.880 nan 8.380 nan 0.000 0.523 97 H N 2.573 121.621 119.070 -0.037 0.000 2.638 97 H HA 0.393 4.948 4.556 -0.000 0.000 0.303 97 H C -0.912 174.341 175.328 -0.126 0.000 1.034 97 H CA -0.358 55.663 56.048 -0.044 0.000 1.225 97 H CB 0.755 30.520 29.762 0.005 0.000 1.394 97 H HN 0.276 nan 8.280 nan 0.000 0.477 98 T N 3.688 118.226 114.554 -0.027 0.000 2.794 98 T HA 0.263 4.613 4.350 -0.000 0.000 0.280 98 T C -0.460 173.825 174.700 -0.691 0.000 0.987 98 T CA -0.643 61.200 62.100 -0.429 0.000 0.993 98 T CB 1.376 69.995 68.868 -0.415 0.000 0.939 98 T HN 0.462 nan 8.240 nan 0.000 0.449 99 S N 2.333 117.491 115.700 -0.903 0.000 2.473 99 S HA 0.614 5.083 4.470 -0.000 0.000 0.307 99 S C -0.901 172.947 174.600 -1.254 0.000 1.094 99 S CA -0.772 56.929 58.200 -0.831 0.000 1.070 99 S CB 0.544 63.463 63.200 -0.469 0.000 1.019 99 S HN 0.541 nan 8.310 nan 0.000 0.480 100 F N 2.535 122.181 119.950 -0.507 0.000 2.385 100 F HA 0.468 4.995 4.527 -0.000 0.000 0.360 100 F C 0.341 175.987 175.800 -0.257 0.000 1.122 100 F CA -0.800 56.891 58.000 -0.515 0.000 1.090 100 F CB 0.434 39.236 39.000 -0.330 0.000 1.150 100 F HN 0.530 nan 8.300 nan 0.000 0.472 101 F N 0.888 120.843 119.950 0.008 0.000 2.559 101 F HA 0.280 4.807 4.527 -0.000 0.000 0.286 101 F C 0.857 176.670 175.800 0.021 0.000 1.108 101 F CA -0.105 57.899 58.000 0.006 0.000 1.436 101 F CB 0.113 39.103 39.000 -0.018 0.000 1.130 101 F HN 0.292 nan 8.300 nan 0.000 0.584 102 R N 0.961 121.582 120.500 0.203 0.000 2.561 102 R HA 0.329 4.669 4.340 -0.000 0.000 0.266 102 R C -3.373 172.998 176.300 0.119 0.000 1.091 102 R CA -1.519 54.667 56.100 0.144 0.000 0.927 102 R CB 2.164 32.552 30.300 0.147 0.000 1.240 102 R HN -0.237 nan 8.270 nan 0.000 0.449 103 P HA 0.209 nan 4.420 nan 0.000 0.274 103 P C -0.926 176.478 177.300 0.174 0.000 1.246 103 P CA -0.463 62.718 63.100 0.135 0.000 0.795 103 P CB 1.079 32.828 31.700 0.083 0.000 1.006 104 V N 2.261 122.307 119.914 0.219 0.000 2.531 104 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 104 V C 1.121 177.283 176.094 0.112 0.000 1.034 104 V CA -0.339 62.062 62.300 0.170 0.000 0.865 104 V CB 1.723 33.660 31.823 0.190 0.000 0.995 104 V HN 0.531 nan 8.190 nan 0.000 0.424 105 K N 2.251 122.699 120.400 0.080 0.000 2.244 105 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 105 K C 0.347 176.966 176.600 0.032 0.000 1.052 105 K CA 0.567 56.889 56.287 0.057 0.000 0.980 105 K CB 0.690 33.222 32.500 0.053 0.000 0.838 105 K HN 0.922 nan 8.250 nan 0.000 0.481 106 E N -1.886 118.330 120.200 0.027 0.000 2.447 106 E HA 0.508 4.858 4.350 -0.000 0.000 0.279 106 E C -0.043 176.553 176.600 -0.007 0.000 1.053 106 E CA -0.782 55.615 56.400 -0.004 0.000 0.840 106 E CB 1.553 31.253 29.700 -0.000 0.000 1.409 106 E HN 0.058 nan 8.360 nan 0.000 0.461 107 G N 0.362 109.117 108.800 -0.075 0.000 2.846 107 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.225 107 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.225 107 G C -0.985 173.690 174.900 -0.375 0.000 1.285 107 G CA 0.028 45.079 45.100 -0.082 0.000 1.055 107 G HN 0.839 nan 8.290 nan 0.000 0.579 108 H N -1.658 117.429 119.070 0.030 0.000 2.949 108 H HA 0.762 5.318 4.556 -0.000 0.000 0.356 108 H C -0.778 174.567 175.328 0.030 0.000 1.212 108 H CA -0.308 55.757 56.048 0.028 0.000 1.136 108 H CB 2.015 31.794 29.762 0.028 0.000 1.869 108 H HN 0.585 nan 8.280 nan 0.000 0.556 109 V N 1.669 121.671 119.914 0.146 0.000 2.531 109 V HA 0.492 4.611 4.120 -0.000 0.000 0.301 109 V C -0.427 175.714 176.094 0.077 0.000 1.034 109 V CA -0.746 61.605 62.300 0.085 0.000 0.865 109 V CB 1.511 33.325 31.823 -0.014 0.000 0.995 109 V HN 0.600 nan 8.190 nan 0.000 0.424 110 R N 2.859 123.401 120.500 0.070 0.000 2.437 110 R HA 0.837 5.177 4.340 -0.000 0.000 0.310 110 R C -0.511 175.801 176.300 0.020 0.000 0.955 110 R CA -0.385 55.737 56.100 0.036 0.000 0.851 110 R CB 2.237 32.559 30.300 0.036 0.000 1.161 110 R HN 0.818 nan 8.270 nan 0.000 0.446 111 A N 2.198 125.006 122.820 -0.020 0.000 2.340 111 A HA 0.471 4.791 4.320 -0.000 0.000 0.331 111 A C -0.934 176.638 177.584 -0.020 0.000 1.140 111 A CA -0.577 51.442 52.037 -0.029 0.000 0.801 111 A CB 1.376 20.321 19.000 -0.092 0.000 1.234 111 A HN 0.770 nan 8.150 nan 0.000 0.469 112 E N 1.302 121.503 120.200 0.002 0.000 2.244 112 E HA 0.580 4.930 4.350 -0.000 0.000 0.260 112 E C -0.938 175.695 176.600 0.054 0.000 0.884 112 E CA -0.669 55.747 56.400 0.026 0.000 0.777 112 E CB 1.591 31.317 29.700 0.043 0.000 1.197 112 E HN 0.857 nan 8.360 nan 0.000 0.416 113 A N 3.917 126.781 122.820 0.074 0.000 2.276 113 A HA 0.540 4.860 4.320 -0.000 0.000 0.316 113 A C -0.857 176.959 177.584 0.387 0.000 1.229 113 A CA -0.578 51.568 52.037 0.182 0.000 0.851 113 A CB 1.217 20.225 19.000 0.014 0.000 1.165 113 A HN 0.386 nan 8.150 nan 0.000 0.513 114 V N 4.107 124.253 119.914 0.387 0.000 2.350 114 V HA 0.312 4.432 4.120 -0.000 0.000 0.285 114 V C 0.585 176.774 176.094 0.158 0.000 1.014 114 V CA -0.608 61.852 62.300 0.267 0.000 0.831 114 V CB 1.222 33.127 31.823 0.137 0.000 1.000 114 V HN 0.975 nan 8.190 nan 0.000 0.433 115 R N 4.070 124.441 120.500 -0.215 0.000 2.449 115 R HA 0.227 4.567 4.340 -0.000 0.000 0.296 115 R C 1.024 177.090 176.300 -0.390 0.000 1.047 115 R CA 0.163 55.750 56.100 -0.855 0.000 1.018 115 R CB 0.485 29.878 30.300 -1.513 0.000 0.962 115 R HN 0.892 nan 8.270 nan 0.000 0.428 116 I N -0.106 120.315 120.570 -0.248 0.000 4.139 116 I HA 0.280 4.450 4.170 -0.000 0.000 0.320 116 I C -0.244 175.839 176.117 -0.057 0.000 1.290 116 I CA -0.103 61.150 61.300 -0.079 0.000 1.253 116 I CB 0.460 38.491 38.000 0.053 0.000 1.122 116 I HN 0.537 nan 8.210 nan 0.000 0.421 117 H N 1.128 120.046 119.070 -0.253 0.000 3.085 117 H HA 0.731 5.287 4.556 -0.000 0.000 0.356 117 H C -1.714 173.347 175.328 -0.446 0.000 1.178 117 H CA -0.348 55.542 56.048 -0.263 0.000 1.214 117 H CB 2.144 31.828 29.762 -0.130 0.000 1.881 117 H HN 0.160 nan 8.280 nan 0.000 0.538 118 A N 3.863 125.987 122.820 -1.161 0.000 2.763 118 A HA 0.628 4.948 4.320 -0.000 0.000 0.325 118 A C 0.214 177.216 177.584 -0.970 0.000 1.209 118 A CA 0.029 51.185 52.037 -1.468 0.000 0.764 118 A CB -0.015 17.972 19.000 -1.689 0.000 1.120 118 A HN 0.869 nan 8.150 nan 0.000 0.463 119 G N -0.061 108.347 108.800 -0.653 0.000 2.537 119 G HA2 0.442 4.402 3.960 -0.000 0.000 0.297 119 G HA3 0.442 4.402 3.960 -0.000 0.000 0.297 119 G C 0.883 175.853 174.900 0.118 0.000 1.310 119 G CA 0.311 45.285 45.100 -0.210 0.000 1.027 119 G HN 0.565 nan 8.290 nan 0.000 0.505 120 S N -1.062 114.710 115.700 0.121 0.000 2.406 120 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 120 S C 2.140 176.842 174.600 0.169 0.000 1.020 120 S CA 1.675 59.963 58.200 0.147 0.000 0.965 120 S CB -0.114 63.143 63.200 0.095 0.000 0.798 120 S HN 0.872 nan 8.310 nan 0.000 0.488 121 T N -1.895 112.765 114.554 0.176 0.000 2.975 121 T HA 0.263 4.613 4.350 -0.000 0.000 0.257 121 T C 0.269 175.088 174.700 0.198 0.000 1.003 121 T CA -0.120 62.073 62.100 0.154 0.000 0.932 121 T CB 0.415 69.355 68.868 0.121 0.000 1.087 121 T HN 0.143 nan 8.240 nan 0.000 0.512 122 T N 1.664 116.394 114.554 0.294 0.000 2.971 122 T HA 0.526 4.876 4.350 -0.000 0.000 0.304 122 T C -2.034 173.000 174.700 0.555 0.000 1.038 122 T CA -0.603 61.721 62.100 0.372 0.000 1.007 122 T CB 1.402 70.473 68.868 0.338 0.000 1.055 122 T HN 0.229 nan 8.240 nan 0.000 0.451 123 W N 2.437 123.855 121.300 0.198 0.000 2.666 123 W HA 0.759 5.419 4.660 -0.000 0.000 0.334 123 W C -0.916 175.779 176.519 0.294 0.000 1.051 123 W CA -1.444 56.001 57.345 0.166 0.000 1.224 123 W CB 1.055 30.623 29.460 0.181 0.000 1.405 123 W HN 0.551 nan 8.180 nan 0.000 0.513 124 F N 2.411 122.480 119.950 0.197 0.000 2.540 124 F HA 0.622 5.149 4.527 -0.000 0.000 0.317 124 F C -1.369 174.444 175.800 0.021 0.000 1.104 124 F CA -0.978 57.138 58.000 0.194 0.000 0.913 124 F CB 1.176 40.270 39.000 0.158 0.000 1.170 124 F HN 0.271 nan 8.300 nan 0.000 0.450 125 W N 4.314 125.548 121.300 -0.111 0.000 2.883 125 W HA 0.373 5.033 4.660 -0.000 0.000 0.335 125 W C -1.250 175.218 176.519 -0.085 0.000 1.083 125 W CA -0.665 56.674 57.345 -0.010 0.000 1.233 125 W CB 1.429 30.883 29.460 -0.010 0.000 1.412 125 W HN 0.259 nan 8.180 nan 0.000 0.490 126 D N 2.200 122.760 120.400 0.267 0.000 2.317 126 D HA 0.422 5.062 4.640 -0.000 0.000 0.234 126 D C -0.664 175.720 176.300 0.139 0.000 1.112 126 D CA -0.153 53.952 54.000 0.174 0.000 0.840 126 D CB 1.631 42.532 40.800 0.169 0.000 1.078 126 D HN -0.021 nan 8.370 nan 0.000 0.486 127 V N 1.713 121.663 119.914 0.060 0.000 2.513 127 V HA 0.473 4.592 4.120 -0.000 0.000 0.299 127 V C 0.297 176.394 176.094 0.006 0.000 1.035 127 V CA -0.690 61.628 62.300 0.029 0.000 0.889 127 V CB 1.939 33.748 31.823 -0.024 0.000 0.988 127 V HN 0.389 nan 8.190 nan 0.000 0.440 128 S N 4.824 120.538 115.700 0.023 0.000 2.473 128 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 128 S C -0.709 173.909 174.600 0.031 0.000 1.094 128 S CA -0.456 57.761 58.200 0.029 0.000 1.070 128 S CB 1.172 64.404 63.200 0.054 0.000 1.019 128 S HN 0.504 nan 8.310 nan 0.000 0.480 129 L N 4.057 125.306 121.223 0.042 0.000 2.316 129 L HA 0.561 4.901 4.340 -0.000 0.000 0.280 129 L C 0.188 177.133 176.870 0.124 0.000 1.006 129 L CA -0.286 54.611 54.840 0.095 0.000 0.836 129 L CB 1.091 43.264 42.059 0.190 0.000 1.221 129 L HN 0.444 nan 8.230 nan 0.000 0.418 130 R N 0.795 121.362 120.500 0.112 0.000 2.787 130 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 130 R C -0.937 175.438 176.300 0.125 0.000 0.993 130 R CA -1.062 55.107 56.100 0.114 0.000 0.993 130 R CB 1.669 32.019 30.300 0.083 0.000 1.155 130 R HN 0.632 nan 8.270 nan 0.000 0.486 131 D N -0.536 119.939 120.400 0.125 0.000 2.506 131 D HA 0.062 4.702 4.640 -0.000 0.000 0.272 131 D C 0.083 176.445 176.300 0.103 0.000 1.214 131 D CA -0.565 53.511 54.000 0.126 0.000 1.067 131 D CB 0.414 41.291 40.800 0.129 0.000 1.117 131 D HN 0.289 nan 8.370 nan 0.000 0.578 132 D N -0.664 119.804 120.400 0.113 0.000 2.265 132 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 132 D C 1.589 177.925 176.300 0.060 0.000 0.977 132 D CA 1.529 55.584 54.000 0.091 0.000 0.871 132 D CB -0.349 40.529 40.800 0.129 0.000 0.925 132 D HN 0.536 nan 8.370 nan 0.000 0.485 133 A N -0.575 122.283 122.820 0.064 0.000 2.218 133 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 133 A C 1.827 179.439 177.584 0.046 0.000 1.168 133 A CA 1.050 53.117 52.037 0.050 0.000 0.804 133 A CB -0.034 18.997 19.000 0.052 0.000 0.834 133 A HN 0.240 nan 8.150 nan 0.000 0.482 134 G N -0.811 108.021 108.800 0.053 0.000 2.157 134 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 134 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 134 G C 0.271 175.207 174.900 0.060 0.000 0.982 134 G CA 0.134 45.264 45.100 0.050 0.000 0.650 134 G HN 0.604 nan 8.290 nan 0.000 0.527 135 R N -0.543 120.000 120.500 0.071 0.000 2.490 135 R HA 0.467 4.807 4.340 -0.000 0.000 0.280 135 R C 0.279 176.642 176.300 0.105 0.000 1.077 135 R CA -0.733 55.415 56.100 0.080 0.000 1.065 135 R CB 0.810 31.159 30.300 0.081 0.000 1.003 135 R HN 0.170 nan 8.270 nan 0.000 0.470 136 L N 3.337 124.631 121.223 0.118 0.000 2.433 136 L HA 0.040 4.379 4.340 -0.000 0.000 0.284 136 L C 0.181 177.188 176.870 0.228 0.000 1.120 136 L CA 0.357 55.297 54.840 0.168 0.000 0.879 136 L CB 0.346 42.515 42.059 0.183 0.000 1.232 136 L HN 0.775 nan 8.230 nan 0.000 0.454 137 C N 3.613 123.012 119.300 0.166 0.000 2.551 137 C HA 0.700 5.159 4.460 -0.000 0.000 0.277 137 C C 1.012 175.941 174.990 -0.101 0.000 1.349 137 C CA 0.200 59.292 59.018 0.125 0.000 1.750 137 C CB -0.991 26.864 27.740 0.193 0.000 2.058 137 C HN 0.914 nan 8.230 nan 0.000 0.518 138 A N -0.239 122.451 122.820 -0.216 0.000 2.601 138 A HA 0.675 4.994 4.320 -0.000 0.000 0.291 138 A C -1.234 176.079 177.584 -0.451 0.000 1.075 138 A CA -0.092 51.576 52.037 -0.614 0.000 0.671 138 A CB 0.728 19.288 19.000 -0.733 0.000 1.277 138 A HN 0.691 nan 8.150 nan 0.000 0.417 139 V N -1.770 117.767 119.914 -0.628 0.000 3.007 139 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 139 V C -0.334 175.544 176.094 -0.361 0.000 1.120 139 V CA -0.240 61.860 62.300 -0.333 0.000 0.980 139 V CB 1.538 33.266 31.823 -0.158 0.000 1.033 139 V HN 1.801 nan 8.190 nan 0.000 0.429 140 S N 1.561 117.136 115.700 -0.209 0.000 2.575 140 S HA 0.678 5.148 4.470 -0.000 0.000 0.278 140 S C -0.637 173.889 174.600 -0.124 0.000 1.139 140 S CA -0.329 57.757 58.200 -0.190 0.000 0.954 140 S CB 1.837 64.949 63.200 -0.147 0.000 1.054 140 S HN 1.080 nan 8.310 nan 0.000 0.483 141 S N 5.440 121.069 115.700 -0.120 0.000 2.420 141 S HA 0.491 4.961 4.470 -0.000 0.000 0.313 141 S C -0.454 173.961 174.600 -0.308 0.000 1.079 141 S CA -0.680 57.435 58.200 -0.142 0.000 1.104 141 S CB 0.549 63.821 63.200 0.121 0.000 0.969 141 S HN 0.703 nan 8.310 nan 0.000 0.471 142 M N 2.827 122.149 119.600 -0.464 0.000 2.129 142 M HA 0.356 4.835 4.480 -0.000 0.000 0.348 142 M C 0.134 176.130 176.300 -0.506 0.000 1.116 142 M CA -0.340 54.761 55.300 -0.330 0.000 1.022 142 M CB 1.205 33.724 32.600 -0.136 0.000 1.599 142 M HN 0.499 nan 8.290 nan 0.000 0.449 143 S N 4.825 120.388 115.700 -0.230 0.000 2.456 143 S HA 0.693 5.162 4.470 -0.000 0.000 0.316 143 S C -0.687 173.985 174.600 0.120 0.000 1.089 143 S CA -0.712 57.498 58.200 0.016 0.000 1.101 143 S CB 0.380 63.695 63.200 0.193 0.000 0.995 143 S HN 0.494 nan 8.310 nan 0.000 0.468 144 I N 4.152 124.853 120.570 0.219 0.000 2.362 144 I HA 0.451 4.620 4.170 -0.000 0.000 0.289 144 I C 0.597 176.809 176.117 0.158 0.000 0.994 144 I CA -0.966 60.434 61.300 0.167 0.000 1.158 144 I CB 0.613 38.725 38.000 0.186 0.000 1.315 144 I HN 0.683 nan 8.210 nan 0.000 0.451 145 A N 6.627 129.505 122.820 0.097 0.000 2.401 145 A HA 0.588 4.908 4.320 -0.000 0.000 0.259 145 A C -0.181 177.424 177.584 0.034 0.000 1.103 145 A CA -0.296 51.792 52.037 0.085 0.000 0.789 145 A CB 0.571 19.611 19.000 0.066 0.000 1.035 145 A HN 0.500 nan 8.150 nan 0.000 0.491 146 V N 4.794 124.731 119.914 0.038 0.000 2.409 146 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 146 V C -0.209 175.892 176.094 0.012 0.000 1.020 146 V CA -0.629 61.659 62.300 -0.020 0.000 0.848 146 V CB 1.239 33.024 31.823 -0.063 0.000 0.990 146 V HN 0.988 nan 8.190 nan 0.000 0.430 147 R N 4.258 124.756 120.500 -0.004 0.000 2.740 147 R HA 0.502 4.842 4.340 -0.000 0.000 0.273 147 R C -3.116 173.180 176.300 -0.007 0.000 0.998 147 R CA -2.316 53.788 56.100 0.007 0.000 0.900 147 R CB 2.098 32.406 30.300 0.013 0.000 1.223 147 R HN 0.291 nan 8.270 nan 0.000 0.466 148 P HA 0.069 nan 4.420 nan 0.000 0.264 148 P C -0.150 177.139 177.300 -0.018 0.000 1.193 148 P CA -0.087 63.005 63.100 -0.014 0.000 0.763 148 P CB 0.534 32.231 31.700 -0.005 0.000 0.810 149 R N 3.426 123.904 120.500 -0.036 0.000 2.623 149 R HA 0.097 4.437 4.340 -0.000 0.000 0.271 149 R C 0.321 176.608 176.300 -0.022 0.000 1.043 149 R CA -0.084 55.995 56.100 -0.035 0.000 1.083 149 R CB 0.341 30.598 30.300 -0.071 0.000 0.974 149 R HN 0.441 nan 8.270 nan 0.000 0.436 150 R N 2.521 123.015 120.500 -0.011 0.000 2.410 150 R HA 0.079 4.419 4.340 -0.000 0.000 0.288 150 R C -0.342 175.953 176.300 -0.008 0.000 1.051 150 R CA -0.668 55.428 56.100 -0.006 0.000 1.021 150 R CB 0.840 31.141 30.300 0.001 0.000 1.032 150 R HN 0.715 nan 8.270 nan 0.000 0.481 151 D N 0.000 120.395 120.400 -0.008 0.000 6.856 151 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 151 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 151 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683