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 3p3i_1_E DATA FIRST_RESID 10 DATA SEQUENCE RFTHDFVVPP HKTVRHLYPE SPEFAEAPEV FATGFMVGLM EWACVRAMAP DATA SEQUENCE YLEPGEGSLG TAICVTHTAA TPPGLTVTVT AELRSVEGRR LSWRVSAHDG DATA SEQUENCE VDEIGSGTHE RAVIHLEKFN AKVRQKTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.454 176.300 0.257 0.000 0.893 10 R CA 0.000 56.219 56.100 0.198 0.000 0.921 10 R CB 0.000 30.375 30.300 0.125 0.000 0.687 11 F N 1.664 121.669 119.950 0.092 0.000 2.576 11 F HA 0.661 5.187 4.527 -0.001 0.000 0.313 11 F C -0.703 175.107 175.800 0.017 0.000 1.078 11 F CA -0.359 57.668 58.000 0.044 0.000 0.921 11 F CB 2.209 41.227 39.000 0.030 0.000 1.232 11 F HN 0.473 nan 8.300 nan 0.000 0.459 12 T N 1.429 115.260 114.554 -1.205 0.000 2.887 12 T HA 0.507 4.857 4.350 -0.001 0.000 0.288 12 T C -1.788 172.213 174.700 -1.164 0.000 1.021 12 T CA -0.486 61.084 62.100 -0.883 0.000 1.000 12 T CB 1.334 69.948 68.868 -0.423 0.000 1.034 12 T HN 0.913 nan 8.240 nan 0.000 0.467 13 H N 1.306 119.949 119.070 -0.713 0.000 2.924 13 H HA 0.486 5.041 4.556 -0.001 0.000 0.333 13 H C -1.390 173.720 175.328 -0.363 0.000 0.979 13 H CA -0.565 55.171 56.048 -0.519 0.000 1.326 13 H CB 1.012 30.527 29.762 -0.413 0.000 1.600 13 H HN 0.629 nan 8.280 nan 0.000 0.520 14 D N 4.416 124.476 120.400 -0.567 0.000 2.163 14 D HA 0.229 4.868 4.640 -0.001 0.000 0.248 14 D C -0.993 175.082 176.300 -0.375 0.000 1.035 14 D CA -0.176 53.590 54.000 -0.390 0.000 0.872 14 D CB 1.876 42.502 40.800 -0.290 0.000 1.183 14 D HN 0.361 nan 8.370 nan 0.000 0.445 15 F N 1.736 121.445 119.950 -0.402 0.000 2.730 15 F HA 0.203 4.730 4.527 -0.001 0.000 0.335 15 F C -1.218 174.414 175.800 -0.281 0.000 1.212 15 F CA -0.786 57.012 58.000 -0.338 0.000 1.016 15 F CB 1.044 39.879 39.000 -0.274 0.000 1.290 15 F HN 0.022 nan 8.300 nan 0.000 0.495 16 V N 6.606 126.078 119.914 -0.737 0.000 2.446 16 V HA 0.109 4.228 4.120 -0.001 0.000 0.276 16 V C 0.166 175.630 176.094 -1.050 0.000 1.030 16 V CA -0.370 61.520 62.300 -0.684 0.000 1.033 16 V CB 0.702 32.256 31.823 -0.448 0.000 0.993 16 V HN 0.517 nan 8.190 nan 0.000 0.477 17 V N 9.584 129.030 119.914 -0.780 0.000 2.446 17 V HA 0.169 4.289 4.120 -0.001 0.000 0.276 17 V C -1.728 174.058 176.094 -0.514 0.000 1.030 17 V CA -1.006 60.864 62.300 -0.717 0.000 1.033 17 V CB 0.832 32.310 31.823 -0.574 0.000 0.993 17 V HN 0.785 nan 8.190 nan 0.000 0.477 18 P HA 0.346 nan 4.420 nan 0.000 0.278 18 P C -2.263 174.794 177.300 -0.404 0.000 1.266 18 P CA -2.020 60.800 63.100 -0.467 0.000 0.807 18 P CB 0.318 31.570 31.700 -0.747 0.000 1.094 19 P HA -0.113 nan 4.420 nan 0.000 0.220 19 P C 0.519 177.602 177.300 -0.361 0.000 1.148 19 P CA 1.495 64.482 63.100 -0.188 0.000 0.803 19 P CB -0.574 31.092 31.700 -0.058 0.000 0.782 20 H N -2.565 116.232 119.070 -0.456 0.000 2.660 20 H HA 0.329 4.884 4.556 -0.001 0.000 0.310 20 H C 0.524 175.440 175.328 -0.688 0.000 1.080 20 H CA -0.144 55.343 56.048 -0.935 0.000 1.145 20 H CB -0.308 29.174 29.762 -0.466 0.000 1.432 20 H HN -0.176 nan 8.280 nan 0.000 0.542 21 K N 1.213 121.263 120.400 -0.582 0.000 2.646 21 K HA 0.108 4.428 4.320 -0.001 0.000 0.206 21 K C 0.184 176.774 176.600 -0.018 0.000 1.069 21 K CA 0.137 56.060 56.287 -0.607 0.000 1.067 21 K CB 0.659 32.905 32.500 -0.423 0.000 0.807 21 K HN 0.597 nan 8.250 nan 0.000 0.482 22 T N -3.020 111.649 114.554 0.192 0.000 2.847 22 T HA 0.192 4.541 4.350 -0.001 0.000 0.279 22 T C 1.805 176.755 174.700 0.417 0.000 0.984 22 T CA -0.628 61.676 62.100 0.340 0.000 0.988 22 T CB 1.212 70.293 68.868 0.355 0.000 1.040 22 T HN -0.158 nan 8.240 nan 0.000 0.528 23 V N 1.942 121.984 119.914 0.214 0.000 2.277 23 V HA -0.290 3.829 4.120 -0.001 0.000 0.255 23 V C 2.878 179.052 176.094 0.134 0.000 1.074 23 V CA 2.408 64.729 62.300 0.035 0.000 1.058 23 V CB -1.116 30.586 31.823 -0.202 0.000 0.656 23 V HN 0.868 nan 8.190 nan 0.000 0.449 24 R N -1.037 119.564 120.500 0.168 0.000 2.235 24 R HA -0.048 4.291 4.340 -0.001 0.000 0.213 24 R C 2.005 178.346 176.300 0.069 0.000 1.059 24 R CA 1.033 57.219 56.100 0.142 0.000 0.997 24 R CB -0.309 30.012 30.300 0.036 0.000 0.884 24 R HN 0.669 nan 8.270 nan 0.000 0.462 25 H N -0.734 118.495 119.070 0.266 0.000 2.544 25 H HA 0.039 4.595 4.556 -0.001 0.000 0.269 25 H C 1.490 177.038 175.328 0.367 0.000 0.970 25 H CA 0.273 56.497 56.048 0.293 0.000 1.219 25 H CB 0.361 30.288 29.762 0.275 0.000 1.421 25 H HN 0.003 nan 8.280 nan 0.000 0.555 26 L N -0.609 120.878 121.223 0.440 0.000 2.044 26 L HA -0.022 4.317 4.340 -0.001 0.000 0.205 26 L C -0.244 176.580 176.870 -0.077 0.000 1.075 26 L CA 1.544 56.424 54.840 0.067 0.000 0.747 26 L CB 0.147 42.153 42.059 -0.089 0.000 0.903 26 L HN 0.152 nan 8.230 nan 0.000 0.435 27 Y N -0.951 119.457 120.300 0.180 0.000 2.705 27 Y HA 0.319 4.869 4.550 -0.001 0.000 0.355 27 Y C -1.800 174.187 175.900 0.144 0.000 1.039 27 Y CA -1.877 56.321 58.100 0.163 0.000 1.233 27 Y CB 0.706 39.290 38.460 0.207 0.000 1.103 27 Y HN 0.058 nan 8.280 nan 0.000 0.624 28 P HA -0.156 nan 4.420 nan 0.000 0.219 28 P C 0.834 178.193 177.300 0.099 0.000 1.146 28 P CA 1.352 64.508 63.100 0.093 0.000 0.808 28 P CB 0.447 32.175 31.700 0.046 0.000 0.779 29 E N -0.756 119.522 120.200 0.131 0.000 2.333 29 E HA -0.071 4.278 4.350 -0.001 0.000 0.198 29 E C 0.800 177.429 176.600 0.050 0.000 1.007 29 E CA 0.661 57.121 56.400 0.100 0.000 0.845 29 E CB -0.636 29.154 29.700 0.150 0.000 0.766 29 E HN 0.084 nan 8.360 nan 0.000 0.507 30 S N 0.691 116.422 115.700 0.052 0.000 2.404 30 S HA 0.205 4.674 4.470 -0.001 0.000 0.309 30 S C -1.955 172.599 174.600 -0.078 0.000 1.076 30 S CA -1.779 56.353 58.200 -0.115 0.000 1.095 30 S CB 0.730 63.700 63.200 -0.383 0.000 0.972 30 S HN -0.171 nan 8.310 nan 0.000 0.484 31 P HA 0.033 nan 4.420 nan 0.000 0.223 31 P C 0.578 177.848 177.300 -0.050 0.000 1.151 31 P CA 0.711 63.785 63.100 -0.043 0.000 0.787 31 P CB 0.174 31.848 31.700 -0.043 0.000 0.788 32 E N -1.769 118.339 120.200 -0.153 0.000 2.427 32 E HA -0.021 4.329 4.350 -0.001 0.000 0.196 32 E C 0.832 177.451 176.600 0.031 0.000 1.028 32 E CA 0.650 56.973 56.400 -0.130 0.000 0.864 32 E CB -0.568 28.989 29.700 -0.238 0.000 0.813 32 E HN 0.243 nan 8.360 nan 0.000 0.514 33 F N -0.506 119.450 119.950 0.010 0.000 2.727 33 F HA 0.366 4.892 4.527 -0.001 0.000 0.302 33 F C 1.847 177.662 175.800 0.026 0.000 1.097 33 F CA -0.513 57.501 58.000 0.023 0.000 1.330 33 F CB -0.546 38.479 39.000 0.042 0.000 1.084 33 F HN -0.015 nan 8.300 nan 0.000 0.578 34 A N -0.453 122.476 122.820 0.181 0.000 2.186 34 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 34 A C 1.656 179.297 177.584 0.094 0.000 1.159 34 A CA 1.461 53.564 52.037 0.109 0.000 0.680 34 A CB -0.439 18.600 19.000 0.064 0.000 0.787 34 A HN 0.131 nan 8.150 nan 0.000 0.467 35 E N -0.559 119.707 120.200 0.110 0.000 2.685 35 E HA 0.503 4.853 4.350 -0.001 0.000 0.208 35 E C -0.080 176.568 176.600 0.080 0.000 0.996 35 E CA 0.179 56.627 56.400 0.081 0.000 1.054 35 E CB -0.065 29.676 29.700 0.068 0.000 1.075 35 E HN 0.434 nan 8.360 nan 0.000 0.460 36 A N 1.177 124.050 122.820 0.088 0.000 2.310 36 A HA 0.635 4.955 4.320 -0.001 0.000 0.299 36 A C -2.279 175.331 177.584 0.044 0.000 1.147 36 A CA -1.420 50.646 52.037 0.048 0.000 0.818 36 A CB 0.161 19.161 19.000 0.001 0.000 1.096 36 A HN 0.069 nan 8.150 nan 0.000 0.495 37 P HA 0.086 nan 4.420 nan 0.000 0.266 37 P C -0.400 176.934 177.300 0.056 0.000 1.195 37 P CA 0.046 63.168 63.100 0.037 0.000 0.768 37 P CB 0.448 32.161 31.700 0.022 0.000 0.838 38 E N 2.019 122.258 120.200 0.065 0.000 1.999 38 E HA 0.131 4.481 4.350 -0.001 0.000 0.296 38 E C 0.075 176.726 176.600 0.086 0.000 1.187 38 E CA 0.102 56.554 56.400 0.087 0.000 1.229 38 E CB -0.464 29.284 29.700 0.080 0.000 1.131 38 E HN 0.230 nan 8.360 nan 0.000 0.478 39 V N -1.589 118.389 119.914 0.107 0.000 3.040 39 V HA 0.460 4.580 4.120 -0.001 0.000 0.312 39 V C -0.031 176.205 176.094 0.237 0.000 1.115 39 V CA -1.404 60.979 62.300 0.138 0.000 0.998 39 V CB 1.604 33.484 31.823 0.096 0.000 1.042 39 V HN 0.136 nan 8.190 nan 0.000 0.433 40 F N 3.237 123.247 119.950 0.100 0.000 2.569 40 F HA 0.511 5.038 4.527 -0.001 0.000 0.395 40 F C 0.972 176.925 175.800 0.255 0.000 1.028 40 F CA 0.135 58.231 58.000 0.159 0.000 1.158 40 F CB -0.279 38.820 39.000 0.165 0.000 1.023 40 F HN 1.003 nan 8.300 nan 0.000 0.547 41 A N 5.148 128.001 122.820 0.055 0.000 2.462 41 A HA 0.209 4.528 4.320 -0.001 0.000 0.243 41 A C 1.385 178.823 177.584 -0.243 0.000 1.076 41 A CA 0.285 52.319 52.037 -0.005 0.000 0.773 41 A CB 0.005 19.078 19.000 0.121 0.000 1.010 41 A HN 0.899 nan 8.150 nan 0.000 0.493 42 T N 2.608 117.101 114.554 -0.101 0.000 2.759 42 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 42 T C 2.039 176.560 174.700 -0.298 0.000 1.042 42 T CA 2.091 64.051 62.100 -0.233 0.000 1.140 42 T CB -0.367 68.491 68.868 -0.017 0.000 0.864 42 T HN 0.925 nan 8.240 nan 0.000 0.455 43 G N 0.348 108.987 108.800 -0.268 0.000 2.422 43 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.218 43 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.218 43 G C 1.180 175.847 174.900 -0.387 0.000 1.146 43 G CA 0.312 45.223 45.100 -0.316 0.000 0.769 43 G HN 0.449 nan 8.290 nan 0.000 0.547 44 F N -0.007 119.744 119.950 -0.331 0.000 2.293 44 F HA 0.231 4.757 4.527 -0.001 0.000 0.297 44 F C 2.635 178.173 175.800 -0.437 0.000 1.089 44 F CA 0.902 58.689 58.000 -0.354 0.000 1.377 44 F CB -0.243 38.537 39.000 -0.367 0.000 1.051 44 F HN 0.077 nan 8.300 nan 0.000 0.511 45 M N -0.434 118.840 119.600 -0.544 0.000 2.099 45 M HA -0.175 4.305 4.480 -0.001 0.000 0.262 45 M C 2.097 178.304 176.300 -0.155 0.000 1.067 45 M CA 1.553 56.673 55.300 -0.301 0.000 1.124 45 M CB -0.283 32.043 32.600 -0.458 0.000 1.353 45 M HN -0.013 nan 8.290 nan 0.000 0.410 46 V N 0.697 120.485 119.914 -0.209 0.000 2.282 46 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 46 V C 2.593 178.588 176.094 -0.165 0.000 1.057 46 V CA 2.233 64.425 62.300 -0.180 0.000 1.032 46 V CB -1.686 30.037 31.823 -0.167 0.000 0.645 46 V HN 0.760 nan 8.190 nan 0.000 0.447 47 G N -0.654 108.074 108.800 -0.119 0.000 2.442 47 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 47 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 47 G C 1.563 176.466 174.900 0.006 0.000 1.141 47 G CA 1.099 46.159 45.100 -0.066 0.000 0.763 47 G HN 0.444 nan 8.290 nan 0.000 0.554 48 L N 0.156 121.416 121.223 0.061 0.000 2.093 48 L HA 0.161 4.501 4.340 -0.001 0.000 0.208 48 L C 2.878 179.722 176.870 -0.043 0.000 1.085 48 L CA 1.448 56.349 54.840 0.102 0.000 0.755 48 L CB -0.278 41.884 42.059 0.171 0.000 0.904 48 L HN 0.230 nan 8.230 nan 0.000 0.435 49 M N -1.198 118.347 119.600 -0.093 0.000 2.132 49 M HA -0.205 4.275 4.480 -0.001 0.000 0.263 49 M C 2.118 178.261 176.300 -0.262 0.000 1.065 49 M CA 1.692 56.889 55.300 -0.172 0.000 1.122 49 M CB -0.382 32.114 32.600 -0.174 0.000 1.365 49 M HN 0.229 nan 8.290 nan 0.000 0.411 50 E N -0.594 119.417 120.200 -0.314 0.000 2.085 50 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 50 E C 1.749 178.281 176.600 -0.114 0.000 0.994 50 E CA 1.258 57.491 56.400 -0.278 0.000 0.801 50 E CB -0.251 29.322 29.700 -0.213 0.000 0.743 50 E HN 0.585 nan 8.360 nan 0.000 0.453 51 W N 1.596 122.700 121.300 -0.327 0.000 2.358 51 W HA -0.138 4.521 4.660 -0.001 0.000 0.303 51 W C 2.256 178.486 176.519 -0.482 0.000 1.208 51 W CA 1.677 58.802 57.345 -0.367 0.000 1.274 51 W CB -0.768 28.459 29.460 -0.388 0.000 1.138 51 W HN 0.019 nan 8.180 nan 0.000 0.515 52 A N -0.161 122.376 122.820 -0.471 0.000 1.883 52 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 52 A C 2.215 179.660 177.584 -0.233 0.000 1.186 52 A CA 2.258 54.066 52.037 -0.382 0.000 0.624 52 A CB -1.479 17.360 19.000 -0.268 0.000 0.822 52 A HN 0.323 nan 8.150 nan 0.000 0.444 53 C N -1.253 117.803 119.300 -0.408 0.000 2.429 53 C HA -0.056 4.404 4.460 -0.001 0.000 0.277 53 C C 2.728 177.378 174.990 -0.566 0.000 1.262 53 C CA 0.958 59.478 59.018 -0.829 0.000 1.733 53 C CB -1.314 25.779 27.740 -1.079 0.000 2.010 53 C HN 0.456 nan 8.230 nan 0.000 0.483 54 V N 0.873 120.621 119.914 -0.276 0.000 2.392 54 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 54 V C 2.605 178.624 176.094 -0.125 0.000 1.059 54 V CA 1.874 64.094 62.300 -0.133 0.000 1.051 54 V CB -0.640 31.163 31.823 -0.032 0.000 0.658 54 V HN 0.522 nan 8.190 nan 0.000 0.455 55 R N -0.070 120.349 120.500 -0.135 0.000 2.075 55 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 55 R C 2.445 178.487 176.300 -0.431 0.000 1.126 55 R CA 1.386 57.366 56.100 -0.200 0.000 0.963 55 R CB -0.559 29.660 30.300 -0.134 0.000 0.858 55 R HN 0.528 nan 8.270 nan 0.000 0.435 56 A N 1.754 124.254 122.820 -0.533 0.000 1.933 56 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 56 A C 2.133 179.538 177.584 -0.299 0.000 1.175 56 A CA 1.641 53.355 52.037 -0.538 0.000 0.628 56 A CB -0.416 18.419 19.000 -0.276 0.000 0.814 56 A HN 0.409 nan 8.150 nan 0.000 0.444 57 M N -2.349 117.174 119.600 -0.129 0.000 2.441 57 M HA 0.479 4.959 4.480 -0.001 0.000 0.244 57 M C 1.812 178.071 176.300 -0.067 0.000 1.122 57 M CA 0.790 56.105 55.300 0.024 0.000 1.041 57 M CB -0.126 32.664 32.600 0.316 0.000 1.438 57 M HN 0.160 nan 8.290 nan 0.000 0.484 58 A N 2.218 124.957 122.820 -0.135 0.000 1.917 58 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 58 A C -0.198 177.327 177.584 -0.097 0.000 1.182 58 A CA 1.681 53.659 52.037 -0.098 0.000 0.633 58 A CB -1.851 17.086 19.000 -0.105 0.000 0.819 58 A HN 0.440 nan 8.150 nan 0.000 0.448 59 P HA -0.090 nan 4.420 nan 0.000 0.216 59 P C 0.302 177.613 177.300 0.019 0.000 1.153 59 P CA 0.773 63.782 63.100 -0.150 0.000 0.844 59 P CB -0.170 31.339 31.700 -0.317 0.000 0.787 60 Y N -0.881 119.428 120.300 0.015 0.000 2.487 60 Y HA 0.221 4.771 4.550 -0.001 0.000 0.339 60 Y C 0.747 176.661 175.900 0.023 0.000 1.191 60 Y CA -0.685 57.428 58.100 0.021 0.000 1.279 60 Y CB -1.581 36.898 38.460 0.032 0.000 1.122 60 Y HN -0.067 nan 8.280 nan 0.000 0.500 61 L N -0.728 120.576 121.223 0.135 0.000 2.319 61 L HA 0.433 4.772 4.340 -0.001 0.000 0.267 61 L C 0.189 177.098 176.870 0.064 0.000 1.011 61 L CA -0.799 54.092 54.840 0.085 0.000 0.818 61 L CB 2.100 44.189 42.059 0.049 0.000 1.316 61 L HN -0.018 nan 8.230 nan 0.000 0.432 62 E N 0.969 121.203 120.200 0.056 0.000 2.601 62 E HA 0.488 4.838 4.350 -0.001 0.000 0.250 62 E C -2.370 174.254 176.600 0.040 0.000 1.099 62 E CA -1.738 54.692 56.400 0.049 0.000 0.968 62 E CB 0.862 30.594 29.700 0.054 0.000 1.290 62 E HN 0.366 nan 8.360 nan 0.000 0.505 63 P HA 0.168 nan 4.420 nan 0.000 0.279 63 P C -0.092 177.232 177.300 0.040 0.000 1.239 63 P CA 0.404 63.525 63.100 0.034 0.000 0.789 63 P CB 0.907 32.629 31.700 0.038 0.000 0.933 64 G N 1.314 110.113 108.800 -0.001 0.000 2.212 64 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.266 64 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.266 64 G C 0.147 174.968 174.900 -0.133 0.000 0.978 64 G CA -0.030 45.027 45.100 -0.071 0.000 0.632 64 G HN 0.569 nan 8.290 nan 0.000 0.537 65 E N -0.041 120.141 120.200 -0.031 0.000 2.283 65 E HA 0.593 4.942 4.350 -0.001 0.000 0.267 65 E C 0.723 177.300 176.600 -0.038 0.000 1.045 65 E CA 0.060 56.449 56.400 -0.019 0.000 0.884 65 E CB 1.435 31.157 29.700 0.038 0.000 1.106 65 E HN 0.466 nan 8.360 nan 0.000 0.408 66 G N 0.055 108.829 108.800 -0.045 0.000 2.870 66 G HA2 0.549 4.508 3.960 -0.001 0.000 0.299 66 G HA3 0.549 4.508 3.960 -0.001 0.000 0.299 66 G C -1.193 173.673 174.900 -0.056 0.000 1.324 66 G CA -0.381 44.687 45.100 -0.054 0.000 0.808 66 G HN 0.513 nan 8.290 nan 0.000 0.535 67 S N -1.682 113.974 115.700 -0.073 0.000 2.618 67 S HA 0.828 5.298 4.470 -0.001 0.000 0.277 67 S C -1.853 172.680 174.600 -0.112 0.000 1.138 67 S CA -0.672 57.487 58.200 -0.068 0.000 0.844 67 S CB 2.167 65.368 63.200 0.002 0.000 1.127 67 S HN 0.920 nan 8.310 nan 0.000 0.474 68 L N 0.939 122.099 121.223 -0.105 0.000 2.409 68 L HA 0.786 5.125 4.340 -0.001 0.000 0.262 68 L C 0.336 177.192 176.870 -0.023 0.000 0.992 68 L CA -0.000 54.770 54.840 -0.117 0.000 0.817 68 L CB 1.843 43.754 42.059 -0.247 0.000 1.350 68 L HN 1.153 nan 8.230 nan 0.000 0.411 69 G N -0.046 108.776 108.800 0.037 0.000 2.380 69 G HA2 0.445 4.405 3.960 -0.001 0.000 0.262 69 G HA3 0.445 4.405 3.960 -0.001 0.000 0.262 69 G C 0.457 175.403 174.900 0.077 0.000 1.243 69 G CA 0.474 45.661 45.100 0.145 0.000 0.865 69 G HN 0.774 nan 8.290 nan 0.000 0.513 70 T N -1.818 112.765 114.554 0.049 0.000 2.975 70 T HA 0.615 4.964 4.350 -0.001 0.000 0.261 70 T C 0.522 175.251 174.700 0.049 0.000 0.984 70 T CA 0.699 62.819 62.100 0.033 0.000 0.911 70 T CB 0.451 69.322 68.868 0.004 0.000 1.127 70 T HN 1.545 nan 8.240 nan 0.000 0.514 71 A N 0.467 123.336 122.820 0.082 0.000 2.594 71 A HA 0.752 5.072 4.320 -0.001 0.000 0.296 71 A C -2.171 175.544 177.584 0.218 0.000 1.056 71 A CA -0.795 51.305 52.037 0.105 0.000 0.693 71 A CB 1.297 20.333 19.000 0.059 0.000 1.278 71 A HN 0.464 nan 8.150 nan 0.000 0.408 72 I N 0.892 121.556 120.570 0.157 0.000 2.548 72 I HA 0.639 4.809 4.170 -0.001 0.000 0.287 72 I C -1.276 174.893 176.117 0.087 0.000 1.103 72 I CA -0.128 61.262 61.300 0.151 0.000 1.049 72 I CB 1.730 39.773 38.000 0.071 0.000 1.232 72 I HN 0.858 nan 8.210 nan 0.000 0.429 73 C N 8.766 128.119 119.300 0.089 0.000 2.654 73 C HA 0.847 5.307 4.460 -0.001 0.000 0.315 73 C C -0.807 174.220 174.990 0.061 0.000 1.054 73 C CA -0.196 58.861 59.018 0.064 0.000 1.419 73 C CB -0.496 27.282 27.740 0.062 0.000 1.889 73 C HN 0.693 nan 8.230 nan 0.000 0.447 74 V N 3.182 123.123 119.914 0.045 0.000 3.159 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.308 74 V C -0.069 176.055 176.094 0.050 0.000 1.190 74 V CA -0.349 61.977 62.300 0.045 0.000 1.037 74 V CB 1.617 33.454 31.823 0.024 0.000 1.060 74 V HN 0.693 nan 8.190 nan 0.000 0.437 75 T N -1.162 113.432 114.554 0.066 0.000 2.912 75 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 75 T C -0.430 174.360 174.700 0.149 0.000 0.989 75 T CA -0.286 61.869 62.100 0.091 0.000 0.995 75 T CB 1.220 70.136 68.868 0.081 0.000 1.077 75 T HN 1.151 nan 8.240 nan 0.000 0.531 76 H N 0.494 119.580 119.070 0.027 0.000 2.917 76 H HA 0.314 4.869 4.556 -0.001 0.000 0.279 76 H C 0.653 176.002 175.328 0.035 0.000 1.211 76 H CA -0.537 55.530 56.048 0.032 0.000 1.534 76 H CB 0.860 30.631 29.762 0.015 0.000 1.581 76 H HN 0.919 nan 8.280 nan 0.000 0.510 77 T N 0.697 115.318 114.554 0.113 0.000 3.037 77 T HA 0.407 4.757 4.350 -0.001 0.000 0.252 77 T C 0.744 175.435 174.700 -0.015 0.000 1.073 77 T CA 0.283 62.403 62.100 0.034 0.000 1.091 77 T CB 0.623 69.526 68.868 0.058 0.000 0.935 77 T HN 0.393 nan 8.240 nan 0.000 0.488 78 A N 0.500 123.310 122.820 -0.017 0.000 2.475 78 A HA 0.880 5.200 4.320 -0.001 0.000 0.301 78 A C -0.491 177.054 177.584 -0.064 0.000 1.059 78 A CA -0.741 51.279 52.037 -0.028 0.000 0.710 78 A CB 1.370 20.386 19.000 0.028 0.000 1.288 78 A HN 0.640 nan 8.150 nan 0.000 0.408 79 A N 0.617 123.405 122.820 -0.053 0.000 2.304 79 A HA 0.736 5.055 4.320 -0.001 0.000 0.301 79 A C 0.022 177.642 177.584 0.061 0.000 1.132 79 A CA -0.245 51.780 52.037 -0.020 0.000 0.819 79 A CB 0.318 19.299 19.000 -0.033 0.000 1.094 79 A HN 0.859 nan 8.150 nan 0.000 0.492 80 T N 4.607 119.241 114.554 0.132 0.000 2.833 80 T HA 0.538 4.888 4.350 -0.001 0.000 0.297 80 T C -2.755 171.990 174.700 0.074 0.000 1.015 80 T CA -0.831 61.330 62.100 0.103 0.000 0.963 80 T CB 1.252 70.197 68.868 0.127 0.000 0.955 80 T HN 0.479 nan 8.240 nan 0.000 0.449 81 P HA 0.370 nan 4.420 nan 0.000 0.274 81 P C -2.660 174.611 177.300 -0.048 0.000 1.246 81 P CA -1.865 61.237 63.100 0.003 0.000 0.795 81 P CB -0.421 31.275 31.700 -0.006 0.000 1.006 82 P HA 0.121 nan 4.420 nan 0.000 0.267 82 P C 0.985 178.208 177.300 -0.129 0.000 1.200 82 P CA 1.059 64.087 63.100 -0.121 0.000 0.772 82 P CB 0.018 31.657 31.700 -0.101 0.000 0.855 83 G N 0.139 108.831 108.800 -0.181 0.000 2.313 83 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.215 83 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.215 83 G C -0.235 174.565 174.900 -0.167 0.000 1.023 83 G CA -0.425 44.580 45.100 -0.158 0.000 0.626 83 G HN 0.453 nan 8.290 nan 0.000 0.503 84 L N 2.085 123.210 121.223 -0.163 0.000 2.464 84 L HA 0.561 4.901 4.340 -0.001 0.000 0.264 84 L C 0.896 177.635 176.870 -0.218 0.000 1.199 84 L CA 0.595 55.345 54.840 -0.151 0.000 0.818 84 L CB 0.898 42.892 42.059 -0.108 0.000 1.102 84 L HN 0.152 nan 8.230 nan 0.000 0.473 85 T N 1.489 115.934 114.554 -0.182 0.000 2.733 85 T HA 0.427 4.777 4.350 -0.001 0.000 0.294 85 T C -0.271 174.310 174.700 -0.199 0.000 0.956 85 T CA -0.455 61.514 62.100 -0.218 0.000 0.987 85 T CB 0.845 69.605 68.868 -0.180 0.000 0.920 85 T HN 0.213 nan 8.240 nan 0.000 0.470 86 V N 4.684 124.464 119.914 -0.223 0.000 2.406 86 V HA 0.296 4.415 4.120 -0.001 0.000 0.272 86 V C 0.609 176.580 176.094 -0.205 0.000 1.043 86 V CA -0.400 61.789 62.300 -0.185 0.000 0.915 86 V CB 1.174 32.912 31.823 -0.141 0.000 0.988 86 V HN 0.920 nan 8.190 nan 0.000 0.466 87 T N 5.126 119.463 114.554 -0.363 0.000 2.758 87 T HA 0.472 4.821 4.350 -0.001 0.000 0.285 87 T C -0.197 174.325 174.700 -0.296 0.000 0.981 87 T CA -0.299 61.570 62.100 -0.385 0.000 0.965 87 T CB 1.365 69.903 68.868 -0.551 0.000 0.927 87 T HN 0.341 nan 8.240 nan 0.000 0.448 88 V N 4.271 124.087 119.914 -0.163 0.000 2.407 88 V HA 0.389 4.508 4.120 -0.001 0.000 0.278 88 V C 0.498 176.518 176.094 -0.124 0.000 1.037 88 V CA -0.634 61.606 62.300 -0.101 0.000 0.900 88 V CB 1.512 33.302 31.823 -0.056 0.000 0.983 88 V HN 0.929 nan 8.190 nan 0.000 0.459 89 T N 4.522 119.039 114.554 -0.061 0.000 2.749 89 T HA 0.665 5.014 4.350 -0.001 0.000 0.287 89 T C 0.022 174.742 174.700 0.034 0.000 0.970 89 T CA -0.263 61.818 62.100 -0.031 0.000 0.980 89 T CB 1.372 70.252 68.868 0.020 0.000 0.924 89 T HN 0.886 nan 8.240 nan 0.000 0.456 90 A N 3.251 126.114 122.820 0.072 0.000 2.304 90 A HA 0.638 4.957 4.320 -0.001 0.000 0.314 90 A C -0.214 177.577 177.584 0.346 0.000 1.187 90 A CA -0.735 51.398 52.037 0.159 0.000 0.810 90 A CB 0.725 19.719 19.000 -0.010 0.000 1.183 90 A HN 0.815 nan 8.150 nan 0.000 0.487 91 E N 2.997 123.446 120.200 0.415 0.000 2.165 91 E HA 0.397 4.747 4.350 -0.001 0.000 0.266 91 E C -1.184 175.623 176.600 0.344 0.000 0.889 91 E CA -0.831 55.783 56.400 0.357 0.000 0.756 91 E CB 1.098 30.915 29.700 0.195 0.000 1.131 91 E HN 0.627 nan 8.360 nan 0.000 0.411 92 L N 4.815 126.135 121.223 0.162 0.000 2.584 92 L HA 0.041 4.381 4.340 -0.001 0.000 0.272 92 L C 1.186 177.936 176.870 -0.199 0.000 1.195 92 L CA 0.911 55.547 54.840 -0.339 0.000 0.920 92 L CB 0.493 42.395 42.059 -0.261 0.000 1.173 92 L HN 0.668 nan 8.230 nan 0.000 0.489 93 R N 2.301 122.643 120.500 -0.262 0.000 2.140 93 R HA 0.204 4.544 4.340 -0.001 0.000 0.213 93 R C -0.455 175.752 176.300 -0.155 0.000 1.059 93 R CA 0.840 56.860 56.100 -0.134 0.000 1.000 93 R CB 0.325 30.578 30.300 -0.078 0.000 0.910 93 R HN 0.903 nan 8.270 nan 0.000 0.455 94 S N -2.068 113.487 115.700 -0.243 0.000 2.751 94 S HA 0.257 4.726 4.470 -0.001 0.000 0.289 94 S C -1.492 172.966 174.600 -0.237 0.000 0.965 94 S CA -0.652 57.431 58.200 -0.195 0.000 0.855 94 S CB 0.690 63.816 63.200 -0.124 0.000 1.068 94 S HN 0.200 nan 8.310 nan 0.000 0.462 95 V N 2.106 121.905 119.914 -0.192 0.000 2.777 95 V HA 0.849 4.969 4.120 -0.001 0.000 0.306 95 V C -0.120 175.905 176.094 -0.116 0.000 1.112 95 V CA 0.451 62.648 62.300 -0.171 0.000 0.917 95 V CB 1.373 33.075 31.823 -0.203 0.000 1.018 95 V HN 1.280 nan 8.190 nan 0.000 0.426 96 E N 4.467 124.614 120.200 -0.088 0.000 3.823 96 E HA 0.335 4.684 4.350 -0.001 0.000 0.225 96 E C 1.001 177.572 176.600 -0.048 0.000 1.257 96 E CA 0.562 56.923 56.400 -0.065 0.000 1.684 96 E CB 1.134 30.801 29.700 -0.056 0.000 1.550 96 E HN 0.900 nan 8.360 nan 0.000 0.709 97 G N 0.789 109.564 108.800 -0.042 0.000 2.583 97 G HA2 0.045 4.005 3.960 -0.001 0.000 0.275 97 G HA3 0.045 4.005 3.960 -0.001 0.000 0.275 97 G C 0.341 175.226 174.900 -0.024 0.000 1.342 97 G CA -0.290 44.793 45.100 -0.028 0.000 1.030 97 G HN 0.208 nan 8.290 nan 0.000 0.520 98 R N -0.510 119.984 120.500 -0.010 0.000 2.366 98 R HA 0.029 4.369 4.340 -0.001 0.000 0.201 98 R C 0.604 176.903 176.300 -0.003 0.000 1.057 98 R CA 0.270 56.371 56.100 0.001 0.000 1.086 98 R CB -0.193 30.113 30.300 0.012 0.000 0.914 98 R HN 0.476 nan 8.270 nan 0.000 0.476 99 R N -0.613 119.875 120.500 -0.021 0.000 2.810 99 R HA 0.699 5.039 4.340 -0.001 0.000 0.245 99 R C -0.983 175.274 176.300 -0.071 0.000 1.168 99 R CA -0.792 55.289 56.100 -0.031 0.000 1.096 99 R CB 0.727 31.005 30.300 -0.037 0.000 1.259 99 R HN -0.187 nan 8.270 nan 0.000 0.518 100 L N -0.785 120.379 121.223 -0.098 0.000 2.592 100 L HA 0.434 4.773 4.340 -0.001 0.000 0.258 100 L C -1.115 175.601 176.870 -0.256 0.000 0.926 100 L CA -0.239 54.438 54.840 -0.271 0.000 0.885 100 L CB 2.555 44.364 42.059 -0.417 0.000 1.380 100 L HN 0.816 nan 8.230 nan 0.000 0.415 101 S N 2.010 117.498 115.700 -0.354 0.000 2.473 101 S HA 0.759 5.228 4.470 -0.001 0.000 0.307 101 S C -1.623 172.824 174.600 -0.255 0.000 1.094 101 S CA -0.419 57.675 58.200 -0.177 0.000 1.070 101 S CB 0.790 63.928 63.200 -0.103 0.000 1.019 101 S HN 0.457 nan 8.310 nan 0.000 0.480 102 W N 3.681 124.987 121.300 0.011 0.000 2.666 102 W HA 0.473 5.133 4.660 -0.001 0.000 0.334 102 W C 0.081 176.640 176.519 0.068 0.000 1.051 102 W CA -0.905 56.474 57.345 0.057 0.000 1.224 102 W CB 1.704 31.222 29.460 0.097 0.000 1.405 102 W HN 0.515 nan 8.180 nan 0.000 0.513 103 R N 1.625 122.288 120.500 0.272 0.000 2.357 103 R HA 0.428 4.768 4.340 -0.001 0.000 0.296 103 R C -0.143 176.292 176.300 0.224 0.000 1.052 103 R CA -0.368 55.854 56.100 0.202 0.000 0.988 103 R CB 1.365 31.746 30.300 0.134 0.000 1.025 103 R HN 0.272 nan 8.270 nan 0.000 0.469 104 V N -1.013 119.003 119.914 0.170 0.000 2.962 104 V HA 0.856 4.975 4.120 -0.001 0.000 0.313 104 V C -0.536 175.612 176.094 0.089 0.000 1.099 104 V CA -0.761 61.614 62.300 0.124 0.000 0.971 104 V CB 2.098 33.978 31.823 0.096 0.000 1.028 104 V HN 0.908 nan 8.190 nan 0.000 0.430 105 S N 1.510 117.252 115.700 0.069 0.000 2.550 105 S HA 0.961 5.430 4.470 -0.001 0.000 0.270 105 S C -0.699 173.933 174.600 0.053 0.000 1.145 105 S CA -0.171 58.071 58.200 0.071 0.000 0.852 105 S CB 1.563 64.815 63.200 0.086 0.000 1.119 105 S HN 2.522 nan 8.310 nan 0.000 0.465 106 A N 2.141 125.002 122.820 0.068 0.000 2.475 106 A HA 0.907 5.227 4.320 -0.001 0.000 0.301 106 A C -0.811 176.832 177.584 0.098 0.000 1.059 106 A CA -0.718 51.339 52.037 0.034 0.000 0.710 106 A CB 1.267 20.295 19.000 0.047 0.000 1.288 106 A HN 1.460 nan 8.150 nan 0.000 0.408 107 H N 0.447 119.537 119.070 0.035 0.000 2.996 107 H HA 0.490 5.046 4.556 -0.001 0.000 0.368 107 H C -1.664 173.666 175.328 0.004 0.000 1.185 107 H CA -0.374 55.690 56.048 0.027 0.000 1.160 107 H CB 2.062 31.830 29.762 0.011 0.000 1.820 107 H HN 0.545 nan 8.280 nan 0.000 0.547 108 D N 1.303 121.789 120.400 0.144 0.000 2.427 108 D HA 0.180 4.820 4.640 -0.001 0.000 0.224 108 D C 1.496 177.855 176.300 0.099 0.000 1.157 108 D CA 0.156 54.183 54.000 0.045 0.000 0.828 108 D CB -0.015 40.794 40.800 0.015 0.000 0.974 108 D HN 1.040 nan 8.370 nan 0.000 0.498 109 G N -0.832 108.142 108.800 0.291 0.000 2.205 109 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.261 109 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.261 109 G C 0.855 175.783 174.900 0.046 0.000 0.980 109 G CA 0.475 45.668 45.100 0.155 0.000 0.632 109 G HN 0.392 nan 8.290 nan 0.000 0.533 110 V N -0.513 119.429 119.914 0.047 0.000 3.137 110 V HA 0.316 4.435 4.120 -0.001 0.000 0.236 110 V C 0.454 176.558 176.094 0.015 0.000 1.260 110 V CA 1.368 63.676 62.300 0.014 0.000 1.244 110 V CB 0.697 32.526 31.823 0.010 0.000 1.016 110 V HN 0.324 nan 8.190 nan 0.000 0.477 111 D N 0.127 120.555 120.400 0.046 0.000 2.671 111 D HA 0.303 4.942 4.640 -0.001 0.000 0.232 111 D C -0.735 175.625 176.300 0.100 0.000 1.114 111 D CA -0.372 53.658 54.000 0.050 0.000 0.858 111 D CB 2.502 43.331 40.800 0.049 0.000 1.544 111 D HN 0.276 nan 8.370 nan 0.000 0.471 112 E N 1.302 121.553 120.200 0.085 0.000 2.344 112 E HA 0.136 4.485 4.350 -0.001 0.000 0.270 112 E C 0.827 177.504 176.600 0.128 0.000 1.021 112 E CA -0.123 56.357 56.400 0.132 0.000 0.887 112 E CB 0.540 30.294 29.700 0.090 0.000 0.997 112 E HN 0.531 nan 8.360 nan 0.000 0.429 113 I N 1.168 121.836 120.570 0.165 0.000 4.070 113 I HA 0.510 4.680 4.170 -0.001 0.000 0.328 113 I C 0.566 176.833 176.117 0.251 0.000 1.298 113 I CA -0.118 61.306 61.300 0.206 0.000 1.173 113 I CB 0.744 38.906 38.000 0.269 0.000 1.051 113 I HN 0.480 nan 8.210 nan 0.000 0.409 114 G N 0.836 109.740 108.800 0.173 0.000 2.355 114 G HA2 0.472 4.432 3.960 -0.001 0.000 0.296 114 G HA3 0.472 4.432 3.960 -0.001 0.000 0.296 114 G C -1.350 173.608 174.900 0.098 0.000 1.507 114 G CA 0.064 45.249 45.100 0.142 0.000 0.823 114 G HN 0.506 nan 8.290 nan 0.000 0.569 115 S N -1.159 114.590 115.700 0.081 0.000 2.578 115 S HA 1.003 5.473 4.470 -0.001 0.000 0.272 115 S C 0.058 174.699 174.600 0.069 0.000 1.145 115 S CA 0.470 58.714 58.200 0.073 0.000 0.835 115 S CB 1.571 64.816 63.200 0.075 0.000 1.104 115 S HN 2.762 nan 8.310 nan 0.000 0.458 116 G N 0.824 109.669 108.800 0.076 0.000 2.566 116 G HA2 0.574 4.533 3.960 -0.001 0.000 0.138 116 G HA3 0.574 4.533 3.960 -0.001 0.000 0.138 116 G C -0.568 174.394 174.900 0.103 0.000 1.133 116 G CA 0.344 45.492 45.100 0.079 0.000 1.037 116 G HN 1.901 nan 8.290 nan 0.000 0.491 117 T N -2.796 111.828 114.554 0.116 0.000 2.907 117 T HA 0.733 5.083 4.350 -0.001 0.000 0.290 117 T C -1.133 173.704 174.700 0.229 0.000 1.066 117 T CA -0.422 61.773 62.100 0.158 0.000 1.012 117 T CB 2.360 71.298 68.868 0.117 0.000 1.184 117 T HN 1.526 nan 8.240 nan 0.000 0.522 118 H N -0.333 118.826 119.070 0.149 0.000 3.042 118 H HA 0.579 5.135 4.556 -0.001 0.000 0.345 118 H C -1.684 173.775 175.328 0.219 0.000 1.052 118 H CA -0.384 55.753 56.048 0.149 0.000 1.311 118 H CB 1.548 31.379 29.762 0.115 0.000 1.810 118 H HN 0.655 nan 8.280 nan 0.000 0.505 119 E N 3.469 123.512 120.200 -0.261 0.000 2.191 119 E HA 0.548 4.897 4.350 -0.001 0.000 0.278 119 E C -0.335 176.041 176.600 -0.373 0.000 0.972 119 E CA -0.650 55.619 56.400 -0.219 0.000 0.804 119 E CB 1.360 31.018 29.700 -0.069 0.000 1.110 119 E HN 0.514 nan 8.360 nan 0.000 0.394 120 R N 1.007 121.419 120.500 -0.146 0.000 2.888 120 R HA 0.903 5.243 4.340 -0.001 0.000 0.266 120 R C -1.210 175.093 176.300 0.005 0.000 1.020 120 R CA -1.368 54.701 56.100 -0.050 0.000 0.963 120 R CB 2.111 32.469 30.300 0.096 0.000 1.197 120 R HN 0.478 nan 8.270 nan 0.000 0.481 121 A N 1.130 123.949 122.820 -0.001 0.000 2.381 121 A HA 0.470 4.789 4.320 -0.001 0.000 0.299 121 A C -0.699 176.875 177.584 -0.017 0.000 1.049 121 A CA -0.664 51.368 52.037 -0.009 0.000 0.715 121 A CB 1.484 20.471 19.000 -0.022 0.000 1.222 121 A HN 0.360 nan 8.150 nan 0.000 0.428 122 V N 3.749 123.666 119.914 0.005 0.000 2.572 122 V HA 0.330 4.449 4.120 -0.001 0.000 0.291 122 V C 0.369 176.458 176.094 -0.009 0.000 1.039 122 V CA 0.439 62.743 62.300 0.006 0.000 1.055 122 V CB 0.242 32.084 31.823 0.033 0.000 0.969 122 V HN 0.741 nan 8.190 nan 0.000 0.482 123 I N 1.090 121.642 120.570 -0.030 0.000 2.892 123 I HA 0.541 4.710 4.170 -0.001 0.000 0.306 123 I C -0.138 176.015 176.117 0.059 0.000 1.078 123 I CA -0.909 60.384 61.300 -0.011 0.000 1.032 123 I CB 2.059 39.965 38.000 -0.156 0.000 1.229 123 I HN 0.590 nan 8.210 nan 0.000 0.435 124 H N 4.469 123.560 119.070 0.035 0.000 2.782 124 H HA 0.204 4.759 4.556 -0.001 0.000 0.285 124 H C 0.227 175.602 175.328 0.078 0.000 1.093 124 H CA -0.467 55.610 56.048 0.048 0.000 1.410 124 H CB 1.469 31.263 29.762 0.053 0.000 1.439 124 H HN 0.646 nan 8.280 nan 0.000 0.469 125 L N 4.851 125.898 121.223 -0.294 0.000 1.997 125 L HA -0.237 4.102 4.340 -0.001 0.000 0.216 125 L C 2.314 179.149 176.870 -0.057 0.000 1.074 125 L CA 1.733 56.490 54.840 -0.138 0.000 0.763 125 L CB -0.891 41.081 42.059 -0.145 0.000 0.890 125 L HN 0.642 nan 8.230 nan 0.000 0.434 126 E N -0.777 119.290 120.200 -0.221 0.000 2.072 126 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 126 E C 2.221 178.915 176.600 0.157 0.000 0.985 126 E CA 0.992 57.394 56.400 0.004 0.000 0.801 126 E CB -0.140 29.584 29.700 0.041 0.000 0.750 126 E HN 0.322 nan 8.360 nan 0.000 0.452 127 K N -0.243 120.381 120.400 0.373 0.000 1.991 127 K HA -0.209 4.111 4.320 -0.001 0.000 0.212 127 K C 2.147 178.868 176.600 0.202 0.000 1.049 127 K CA 1.556 58.029 56.287 0.309 0.000 0.932 127 K CB -0.491 32.226 32.500 0.362 0.000 0.717 127 K HN 0.175 nan 8.250 nan 0.000 0.441 128 F N 2.394 122.398 119.950 0.090 0.000 2.065 128 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 128 F C 1.708 177.524 175.800 0.027 0.000 1.112 128 F CA 2.406 60.433 58.000 0.046 0.000 1.212 128 F CB -0.638 38.381 39.000 0.031 0.000 0.975 128 F HN 0.252 nan 8.300 nan 0.000 0.476 129 N N -0.058 118.709 118.700 0.110 0.000 2.137 129 N HA -0.249 4.490 4.740 -0.001 0.000 0.190 129 N C 1.940 177.395 175.510 -0.092 0.000 1.017 129 N CA 0.983 54.028 53.050 -0.009 0.000 0.859 129 N CB -0.363 38.159 38.487 0.058 0.000 1.002 129 N HN 0.453 nan 8.380 nan 0.000 0.428 130 A N 1.730 124.521 122.820 -0.049 0.000 1.855 130 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 130 A C 1.982 179.502 177.584 -0.107 0.000 1.191 130 A CA 1.225 53.231 52.037 -0.051 0.000 0.613 130 A CB -0.298 18.699 19.000 -0.004 0.000 0.829 130 A HN 0.166 nan 8.150 nan 0.000 0.442 131 K N -0.283 120.029 120.400 -0.148 0.000 2.113 131 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 131 K C 1.838 178.287 176.600 -0.251 0.000 1.047 131 K CA 1.488 57.667 56.287 -0.181 0.000 0.928 131 K CB -0.491 31.895 32.500 -0.189 0.000 0.716 131 K HN 0.305 nan 8.250 nan 0.000 0.446 132 V N 1.436 121.110 119.914 -0.400 0.000 2.407 132 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 132 V C 2.223 178.213 176.094 -0.173 0.000 1.055 132 V CA 1.625 63.716 62.300 -0.349 0.000 1.049 132 V CB -0.472 31.092 31.823 -0.431 0.000 0.662 132 V HN 0.287 nan 8.190 nan 0.000 0.455 133 R N -0.356 120.064 120.500 -0.133 0.000 2.120 133 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 133 R C 2.267 178.528 176.300 -0.065 0.000 1.123 133 R CA 1.208 57.261 56.100 -0.078 0.000 0.975 133 R CB -0.261 30.005 30.300 -0.056 0.000 0.866 133 R HN 0.601 nan 8.270 nan 0.000 0.446 134 Q N 0.049 119.804 119.800 -0.074 0.000 2.437 134 Q HA -0.087 4.253 4.340 -0.001 0.000 0.210 134 Q C 1.202 177.170 176.000 -0.053 0.000 0.972 134 Q CA 0.999 56.769 55.803 -0.056 0.000 0.903 134 Q CB 0.235 28.940 28.738 -0.055 0.000 0.967 134 Q HN 0.196 nan 8.270 nan 0.000 0.486 135 K N -0.427 119.934 120.400 -0.065 0.000 2.358 135 K HA 0.118 4.437 4.320 -0.001 0.000 0.200 135 K C -0.225 176.351 176.600 -0.041 0.000 1.030 135 K CA 0.128 56.384 56.287 -0.052 0.000 1.097 135 K CB 1.056 33.517 32.500 -0.065 0.000 0.862 135 K HN -0.029 nan 8.250 nan 0.000 0.534 136 T N 3.310 117.838 114.554 -0.042 0.000 2.771 136 T HA 0.261 4.611 4.350 -0.001 0.000 0.291 136 T C -2.006 172.680 174.700 -0.022 0.000 0.954 136 T CA -1.229 60.852 62.100 -0.031 0.000 1.045 136 T CB 1.326 70.173 68.868 -0.034 0.000 0.917 136 T HN 0.043 nan 8.240 nan 0.000 0.484 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726