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 3jvz_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKRIHKELN DLARDPPAQC SAGPVGDDMF HWQATIMGPN DSPYQGGVFF DATA SEQUENCE LTIHFPTDYP FKPPKVAFTT RIYHPNINSN GSISLDILRS QWSPALKISK DATA SEQUENCE VLLSICSLLC DPNPDDPLVP EIARIYKTDR EKYNRIAREW TQKYAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.123 52.037 0.144 0.000 0.836 2 A CB 0.000 19.106 19.000 0.177 0.000 0.831 3 S N 1.553 117.294 115.700 0.068 0.000 2.492 3 S HA -0.339 4.131 4.470 -0.000 0.000 0.234 3 S C 1.976 176.668 174.600 0.154 0.000 1.050 3 S CA 1.795 60.073 58.200 0.130 0.000 1.203 3 S CB -0.537 62.735 63.200 0.121 0.000 1.161 3 S HN 0.864 nan 8.310 nan 0.000 0.417 4 K N 1.363 121.815 120.400 0.087 0.000 2.059 4 K HA -0.266 4.053 4.320 -0.000 0.000 0.212 4 K C 2.430 179.069 176.600 0.065 0.000 1.050 4 K CA 1.805 58.130 56.287 0.064 0.000 0.927 4 K CB -0.178 32.336 32.500 0.023 0.000 0.714 4 K HN 0.217 nan 8.250 nan 0.000 0.447 5 R N 1.213 121.735 120.500 0.036 0.000 2.070 5 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 5 R C 2.118 178.441 176.300 0.037 0.000 1.138 5 R CA 2.032 58.145 56.100 0.023 0.000 0.936 5 R CB -0.775 29.515 30.300 -0.016 0.000 0.839 5 R HN 0.371 nan 8.270 nan 0.000 0.429 6 I N 0.118 120.672 120.570 -0.026 0.000 2.226 6 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 6 I C 2.320 178.418 176.117 -0.031 0.000 1.100 6 I CA 1.382 62.569 61.300 -0.187 0.000 1.374 6 I CB -0.565 37.146 38.000 -0.481 0.000 1.057 6 I HN 0.352 nan 8.210 nan 0.000 0.413 7 H N 0.909 119.972 119.070 -0.011 0.000 2.387 7 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 7 H C 2.233 177.581 175.328 0.033 0.000 1.090 7 H CA 1.507 57.562 56.048 0.010 0.000 1.332 7 H CB 0.086 29.837 29.762 -0.019 0.000 1.386 7 H HN 0.301 nan 8.280 nan 0.000 0.516 8 K N 0.958 121.448 120.400 0.150 0.000 2.116 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 8 K C 2.040 178.704 176.600 0.107 0.000 1.052 8 K CA 0.824 57.173 56.287 0.103 0.000 0.952 8 K CB 0.181 32.721 32.500 0.067 0.000 0.729 8 K HN 0.182 nan 8.250 nan 0.000 0.446 9 E N 0.514 120.784 120.200 0.117 0.000 2.209 9 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 9 E C 1.849 178.593 176.600 0.239 0.000 0.993 9 E CA 0.762 57.252 56.400 0.150 0.000 0.819 9 E CB 0.050 29.822 29.700 0.121 0.000 0.745 9 E HN 0.205 nan 8.360 nan 0.000 0.477 10 L N 0.781 122.167 121.223 0.272 0.000 2.131 10 L HA -0.037 4.302 4.340 -0.000 0.000 0.206 10 L C 1.395 178.316 176.870 0.086 0.000 1.087 10 L CA 1.671 56.638 54.840 0.212 0.000 0.767 10 L CB -0.501 41.576 42.059 0.030 0.000 0.917 10 L HN 0.128 nan 8.230 nan 0.000 0.441 11 N N -0.331 118.418 118.700 0.081 0.000 2.025 11 N HA -0.211 4.528 4.740 -0.000 0.000 0.194 11 N C 1.268 176.811 175.510 0.056 0.000 1.044 11 N CA 1.483 54.566 53.050 0.055 0.000 0.851 11 N CB -0.263 38.258 38.487 0.057 0.000 1.036 11 N HN 0.393 nan 8.380 nan 0.000 0.422 12 D N 1.380 121.822 120.400 0.070 0.000 2.149 12 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 12 D C 2.093 178.435 176.300 0.070 0.000 1.001 12 D CA 0.821 54.860 54.000 0.065 0.000 0.849 12 D CB -0.446 40.396 40.800 0.071 0.000 0.939 12 D HN 0.270 nan 8.370 nan 0.000 0.449 13 L N 0.499 121.779 121.223 0.096 0.000 2.083 13 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 13 L C 2.510 179.415 176.870 0.059 0.000 1.083 13 L CA 1.173 56.072 54.840 0.099 0.000 0.752 13 L CB -0.242 41.909 42.059 0.154 0.000 0.899 13 L HN -0.001 nan 8.230 nan 0.000 0.433 14 A N 0.994 123.837 122.820 0.038 0.000 1.854 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 14 A C 2.116 179.713 177.584 0.021 0.000 1.192 14 A CA 1.532 53.579 52.037 0.016 0.000 0.611 14 A CB -0.455 18.544 19.000 -0.002 0.000 0.832 14 A HN 0.498 nan 8.150 nan 0.000 0.442 15 R N -0.321 120.194 120.500 0.025 0.000 2.328 15 R HA 0.027 4.366 4.340 -0.000 0.000 0.207 15 R C -0.356 175.960 176.300 0.026 0.000 1.056 15 R CA 1.689 57.803 56.100 0.023 0.000 1.016 15 R CB -0.550 29.763 30.300 0.023 0.000 0.872 15 R HN 0.363 nan 8.270 nan 0.000 0.471 16 D N -0.317 120.103 120.400 0.033 0.000 3.671 16 D HA 0.135 4.775 4.640 -0.000 0.000 0.291 16 D C -2.630 173.696 176.300 0.043 0.000 1.373 16 D CA -1.489 52.532 54.000 0.035 0.000 0.753 16 D CB 0.663 41.483 40.800 0.034 0.000 1.338 16 D HN 0.061 nan 8.370 nan 0.000 0.690 17 P HA 0.106 nan 4.420 nan 0.000 0.262 17 P C -2.153 175.178 177.300 0.051 0.000 1.182 17 P CA -0.639 62.491 63.100 0.051 0.000 0.761 17 P CB 0.150 31.877 31.700 0.044 0.000 0.795 18 P HA 0.062 nan 4.420 nan 0.000 0.271 18 P C -0.346 176.984 177.300 0.050 0.000 1.233 18 P CA -0.191 62.941 63.100 0.054 0.000 0.789 18 P CB 0.479 32.216 31.700 0.061 0.000 0.951 19 A N 1.715 124.563 122.820 0.046 0.000 2.440 19 A HA 0.159 4.479 4.320 -0.000 0.000 0.251 19 A C 0.739 178.353 177.584 0.051 0.000 1.089 19 A CA -0.127 51.938 52.037 0.046 0.000 0.779 19 A CB -0.315 18.711 19.000 0.042 0.000 1.022 19 A HN 0.596 nan 8.150 nan 0.000 0.492 20 Q N -1.560 118.272 119.800 0.053 0.000 2.452 20 Q HA -0.192 4.148 4.340 -0.000 0.000 0.248 20 Q C -0.220 175.817 176.000 0.062 0.000 0.874 20 Q CA 1.349 57.188 55.803 0.059 0.000 1.208 20 Q CB -3.007 25.771 28.738 0.067 0.000 1.569 20 Q HN 0.820 nan 8.270 nan 0.000 0.579 21 C N -0.428 118.908 119.300 0.059 0.000 3.154 21 C HA 0.915 5.375 4.460 -0.000 0.000 0.312 21 C C 0.026 175.057 174.990 0.068 0.000 1.349 21 C CA -0.074 58.982 59.018 0.063 0.000 1.518 21 C CB 2.426 30.203 27.740 0.061 0.000 1.934 21 C HN 0.555 nan 8.230 nan 0.000 0.462 22 S N 0.045 115.792 115.700 0.079 0.000 2.556 22 S HA 0.869 5.339 4.470 -0.000 0.000 0.280 22 S C -1.164 173.496 174.600 0.100 0.000 1.141 22 S CA -0.119 58.129 58.200 0.079 0.000 0.883 22 S CB 1.224 64.465 63.200 0.067 0.000 1.103 22 S HN 2.119 nan 8.310 nan 0.000 0.453 23 A N 0.816 123.696 122.820 0.101 0.000 2.606 23 A HA 1.062 5.382 4.320 -0.000 0.000 0.293 23 A C -0.069 177.497 177.584 -0.030 0.000 1.082 23 A CA -0.339 51.784 52.037 0.142 0.000 0.685 23 A CB 1.100 20.295 19.000 0.326 0.000 1.284 23 A HN 2.397 nan 8.150 nan 0.000 0.408 24 G N -0.367 108.317 108.800 -0.194 0.000 2.466 24 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 24 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 24 G C -3.662 170.737 174.900 -0.834 0.000 1.460 24 G CA -0.819 43.857 45.100 -0.706 0.000 0.791 24 G HN 0.523 nan 8.290 nan 0.000 0.505 25 P HA 0.342 nan 4.420 nan 0.000 0.275 25 P C 0.027 177.182 177.300 -0.241 0.000 1.227 25 P CA -0.374 62.327 63.100 -0.665 0.000 0.781 25 P CB 1.266 32.629 31.700 -0.563 0.000 0.906 26 V N 3.970 123.852 119.914 -0.054 0.000 2.415 26 V HA 0.339 4.459 4.120 -0.000 0.000 0.267 26 V C 1.482 177.562 176.094 -0.024 0.000 1.042 26 V CA 1.380 63.669 62.300 -0.018 0.000 1.000 26 V CB -0.533 31.314 31.823 0.040 0.000 1.015 26 V HN 1.045 nan 8.190 nan 0.000 0.478 27 G N 4.688 113.457 108.800 -0.052 0.000 2.950 27 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.299 27 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.299 27 G C 0.514 175.382 174.900 -0.053 0.000 1.310 27 G CA 0.685 45.761 45.100 -0.041 0.000 0.994 27 G HN 0.575 nan 8.290 nan 0.000 0.575 28 D N 0.287 120.669 120.400 -0.030 0.000 2.760 28 D HA 0.111 4.751 4.640 -0.000 0.000 0.285 28 D C 0.411 176.691 176.300 -0.034 0.000 1.178 28 D CA 0.344 54.322 54.000 -0.037 0.000 1.031 28 D CB 0.202 40.996 40.800 -0.010 0.000 1.544 28 D HN 0.409 nan 8.370 nan 0.000 0.468 29 D N 1.951 122.365 120.400 0.024 0.000 2.554 29 D HA -0.112 4.528 4.640 -0.000 0.000 0.251 29 D C 1.525 177.842 176.300 0.029 0.000 1.213 29 D CA 0.240 54.274 54.000 0.056 0.000 0.900 29 D CB 0.575 41.482 40.800 0.179 0.000 1.135 29 D HN -0.104 nan 8.370 nan 0.000 0.522 30 M N 3.513 123.027 119.600 -0.144 0.000 2.358 30 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 30 M C 1.023 177.306 176.300 -0.027 0.000 1.064 30 M CA 0.868 56.078 55.300 -0.149 0.000 1.093 30 M CB -0.623 31.693 32.600 -0.473 0.000 1.401 30 M HN 0.477 nan 8.290 nan 0.000 0.440 31 F N -1.019 118.989 119.950 0.096 0.000 2.802 31 F HA 0.012 4.538 4.527 -0.000 0.000 0.300 31 F C 0.151 175.853 175.800 -0.163 0.000 1.168 31 F CA 0.260 58.243 58.000 -0.028 0.000 1.433 31 F CB -0.795 38.097 39.000 -0.179 0.000 1.115 31 F HN 0.229 nan 8.300 nan 0.000 0.582 32 H N -2.280 117.102 119.070 0.521 0.000 3.013 32 H HA 0.272 4.828 4.556 -0.000 0.000 0.326 32 H C -1.150 174.479 175.328 0.501 0.000 0.973 32 H CA -0.904 55.373 56.048 0.382 0.000 1.369 32 H CB 0.571 30.440 29.762 0.179 0.000 1.598 32 H HN -0.096 nan 8.280 nan 0.000 0.518 33 W N 1.890 123.286 121.300 0.160 0.000 2.647 33 W HA 0.401 5.061 4.660 -0.000 0.000 0.353 33 W C -0.118 176.430 176.519 0.048 0.000 1.080 33 W CA -1.004 56.398 57.345 0.095 0.000 1.208 33 W CB 1.434 30.961 29.460 0.111 0.000 1.396 33 W HN 0.541 nan 8.180 nan 0.000 0.573 34 Q N 1.644 121.577 119.800 0.222 0.000 2.306 34 Q HA 0.865 5.205 4.340 -0.000 0.000 0.265 34 Q C -1.282 174.813 176.000 0.158 0.000 1.022 34 Q CA -0.717 55.167 55.803 0.134 0.000 0.853 34 Q CB 2.276 31.043 28.738 0.050 0.000 1.327 34 Q HN 0.500 nan 8.270 nan 0.000 0.449 35 A N 1.574 124.490 122.820 0.160 0.000 2.572 35 A HA 0.806 5.126 4.320 -0.000 0.000 0.295 35 A C -0.986 176.723 177.584 0.208 0.000 1.072 35 A CA -0.260 51.870 52.037 0.155 0.000 0.691 35 A CB 1.976 21.032 19.000 0.094 0.000 1.291 35 A HN 0.972 nan 8.150 nan 0.000 0.404 36 T N -0.838 113.819 114.554 0.171 0.000 2.861 36 T HA 0.755 5.105 4.350 -0.000 0.000 0.287 36 T C -0.827 173.907 174.700 0.056 0.000 1.003 36 T CA -0.398 61.779 62.100 0.128 0.000 0.977 36 T CB 0.831 69.801 68.868 0.171 0.000 0.996 36 T HN 0.540 nan 8.240 nan 0.000 0.448 37 I N 3.278 123.878 120.570 0.051 0.000 2.468 37 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 37 I C 0.060 176.282 176.117 0.175 0.000 1.038 37 I CA -0.827 60.541 61.300 0.112 0.000 1.083 37 I CB 1.977 40.052 38.000 0.125 0.000 1.223 37 I HN 0.565 nan 8.210 nan 0.000 0.443 38 M N 4.746 124.415 119.600 0.114 0.000 2.292 38 M HA 0.169 4.649 4.480 -0.000 0.000 0.342 38 M C 0.884 177.301 176.300 0.195 0.000 1.538 38 M CA -0.009 55.360 55.300 0.116 0.000 1.163 38 M CB 0.542 33.185 32.600 0.072 0.000 1.823 38 M HN 0.729 nan 8.290 nan 0.000 0.462 39 G N 7.171 116.162 108.800 0.318 0.000 2.202 39 G HA2 0.098 4.058 3.960 -0.000 0.000 0.251 39 G HA3 0.098 4.058 3.960 -0.000 0.000 0.251 39 G C -2.369 172.670 174.900 0.232 0.000 1.219 39 G CA -0.876 44.441 45.100 0.361 0.000 0.943 39 G HN 0.435 nan 8.290 nan 0.000 0.465 40 P HA -0.044 nan 4.420 nan 0.000 0.269 40 P C -0.146 177.245 177.300 0.153 0.000 1.211 40 P CA -0.189 62.995 63.100 0.140 0.000 0.781 40 P CB 0.939 32.709 31.700 0.118 0.000 0.877 41 N N 0.491 119.260 118.700 0.115 0.000 2.493 41 N HA 0.158 4.898 4.740 -0.000 0.000 0.275 41 N C -0.105 175.466 175.510 0.102 0.000 1.186 41 N CA 0.042 53.154 53.050 0.103 0.000 0.978 41 N CB -0.185 38.347 38.487 0.076 0.000 1.184 41 N HN 0.393 nan 8.380 nan 0.000 0.487 42 D N -1.438 119.018 120.400 0.092 0.000 3.017 42 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 42 D C -1.203 175.166 176.300 0.116 0.000 1.141 42 D CA 1.099 55.151 54.000 0.087 0.000 0.848 42 D CB -1.244 39.600 40.800 0.073 0.000 1.102 42 D HN 0.495 nan 8.370 nan 0.000 0.427 43 S N -2.381 113.406 115.700 0.145 0.000 2.541 43 S HA 0.684 5.154 4.470 -0.000 0.000 0.271 43 S C -2.390 172.303 174.600 0.154 0.000 1.133 43 S CA -1.152 57.172 58.200 0.207 0.000 0.876 43 S CB 2.974 66.359 63.200 0.309 0.000 1.105 43 S HN -0.187 nan 8.310 nan 0.000 0.470 44 P HA -0.063 nan 4.420 nan 0.000 0.234 44 P C 0.082 177.230 177.300 -0.253 0.000 1.162 44 P CA 0.950 63.949 63.100 -0.170 0.000 0.759 44 P CB -0.392 31.094 31.700 -0.357 0.000 0.813 45 Y N -0.787 119.591 120.300 0.130 0.000 2.458 45 Y HA 0.205 4.755 4.550 -0.000 0.000 0.256 45 Y C 1.574 177.595 175.900 0.201 0.000 1.159 45 Y CA -0.566 57.666 58.100 0.222 0.000 1.261 45 Y CB -0.489 38.133 38.460 0.271 0.000 1.119 45 Y HN -0.008 nan 8.280 nan 0.000 0.524 46 Q N 0.982 120.929 119.800 0.245 0.000 2.262 46 Q HA 0.237 4.577 4.340 -0.000 0.000 0.298 46 Q C 1.095 177.168 176.000 0.121 0.000 1.083 46 Q CA 1.450 57.354 55.803 0.168 0.000 0.962 46 Q CB 0.140 28.946 28.738 0.114 0.000 1.104 46 Q HN 0.703 nan 8.270 nan 0.000 0.376 47 G N 2.615 111.477 108.800 0.103 0.000 2.491 47 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.203 47 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.203 47 G C 0.326 175.231 174.900 0.009 0.000 1.052 47 G CA -0.304 44.826 45.100 0.049 0.000 0.675 47 G HN 0.984 nan 8.290 nan 0.000 0.504 48 G N -0.358 108.445 108.800 0.005 0.000 2.572 48 G HA2 0.587 4.547 3.960 -0.000 0.000 0.261 48 G HA3 0.587 4.547 3.960 -0.000 0.000 0.261 48 G C -0.533 174.181 174.900 -0.311 0.000 1.197 48 G CA 0.347 45.326 45.100 -0.201 0.000 0.870 48 G HN 1.056 nan 8.290 nan 0.000 0.548 49 V N 0.982 120.582 119.914 -0.523 0.000 2.444 49 V HA 0.463 4.582 4.120 -0.000 0.000 0.294 49 V C -0.973 174.623 176.094 -0.830 0.000 1.022 49 V CA -0.490 61.514 62.300 -0.494 0.000 0.850 49 V CB 1.018 32.621 31.823 -0.368 0.000 0.992 49 V HN 0.528 nan 8.190 nan 0.000 0.426 50 F N 4.364 124.133 119.950 -0.301 0.000 2.480 50 F HA 0.695 5.222 4.527 -0.000 0.000 0.329 50 F C -0.190 175.381 175.800 -0.382 0.000 1.091 50 F CA -0.696 57.178 58.000 -0.210 0.000 0.972 50 F CB 1.487 40.613 39.000 0.211 0.000 1.150 50 F HN 0.286 nan 8.300 nan 0.000 0.467 51 F N 2.829 122.963 119.950 0.307 0.000 2.480 51 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 51 F C -0.567 175.276 175.800 0.073 0.000 1.091 51 F CA -0.910 57.176 58.000 0.143 0.000 0.972 51 F CB 1.444 40.507 39.000 0.105 0.000 1.150 51 F HN 0.111 nan 8.300 nan 0.000 0.467 52 L N 1.057 122.364 121.223 0.141 0.000 2.327 52 L HA 0.693 5.033 4.340 -0.000 0.000 0.258 52 L C -0.539 176.341 176.870 0.017 0.000 1.024 52 L CA -0.597 54.215 54.840 -0.047 0.000 0.825 52 L CB 2.504 44.367 42.059 -0.327 0.000 1.386 52 L HN 0.458 nan 8.230 nan 0.000 0.417 53 T N 1.981 116.526 114.554 -0.015 0.000 2.815 53 T HA 0.634 4.983 4.350 -0.000 0.000 0.289 53 T C -0.414 174.268 174.700 -0.030 0.000 1.000 53 T CA -0.162 61.949 62.100 0.018 0.000 0.958 53 T CB 0.545 69.430 68.868 0.029 0.000 0.944 53 T HN 0.249 nan 8.240 nan 0.000 0.442 54 I N 3.470 124.023 120.570 -0.028 0.000 2.321 54 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 54 I C 0.297 176.312 176.117 -0.170 0.000 0.998 54 I CA -0.676 60.492 61.300 -0.220 0.000 1.227 54 I CB 0.918 38.691 38.000 -0.378 0.000 1.368 54 I HN 0.632 nan 8.210 nan 0.000 0.466 55 H N 7.323 126.191 119.070 -0.335 0.000 2.685 55 H HA 0.362 4.918 4.556 -0.000 0.000 0.307 55 H C -1.240 173.866 175.328 -0.370 0.000 1.017 55 H CA -0.860 55.067 56.048 -0.203 0.000 1.237 55 H CB 0.789 30.540 29.762 -0.018 0.000 1.409 55 H HN 0.414 nan 8.280 nan 0.000 0.488 56 F N 7.637 127.440 119.950 -0.244 0.000 2.462 56 F HA 0.150 4.676 4.527 -0.000 0.000 0.360 56 F C -1.580 173.989 175.800 -0.385 0.000 1.134 56 F CA -1.640 56.127 58.000 -0.388 0.000 1.148 56 F CB 0.419 39.192 39.000 -0.379 0.000 1.147 56 F HN 0.510 nan 8.300 nan 0.000 0.550 57 P HA -0.066 nan 4.420 nan 0.000 0.273 57 P C 0.834 178.013 177.300 -0.202 0.000 1.258 57 P CA 0.098 62.983 63.100 -0.358 0.000 0.802 57 P CB 0.534 32.079 31.700 -0.258 0.000 1.040 58 T N -3.935 110.480 114.554 -0.231 0.000 3.085 58 T HA -0.024 4.325 4.350 -0.000 0.000 0.263 58 T C 0.633 175.346 174.700 0.022 0.000 1.127 58 T CA 0.809 62.789 62.100 -0.200 0.000 1.103 58 T CB -0.701 68.043 68.868 -0.206 0.000 0.921 58 T HN 0.223 nan 8.240 nan 0.000 0.510 59 D N 0.359 120.802 120.400 0.071 0.000 2.358 59 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 59 D C -0.163 176.280 176.300 0.239 0.000 1.123 59 D CA -0.333 53.790 54.000 0.206 0.000 0.833 59 D CB -0.259 40.651 40.800 0.182 0.000 0.946 59 D HN 0.504 nan 8.370 nan 0.000 0.505 60 Y N 2.664 122.994 120.300 0.049 0.000 2.497 60 Y HA 0.147 4.696 4.550 -0.000 0.000 0.334 60 Y C -1.585 174.250 175.900 -0.108 0.000 1.199 60 Y CA -1.473 56.645 58.100 0.030 0.000 1.425 60 Y CB 1.042 39.565 38.460 0.105 0.000 1.291 60 Y HN -0.131 nan 8.280 nan 0.000 0.562 61 P HA 0.113 nan 4.420 nan 0.000 0.261 61 P C 0.537 177.760 177.300 -0.128 0.000 1.352 61 P CA 0.517 63.145 63.100 -0.787 0.000 0.891 61 P CB -0.207 30.902 31.700 -0.985 0.000 1.383 62 F N 0.143 120.141 119.950 0.080 0.000 2.293 62 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 62 F C 1.331 177.260 175.800 0.215 0.000 1.086 62 F CA 0.712 58.796 58.000 0.141 0.000 1.375 62 F CB -0.129 38.910 39.000 0.065 0.000 1.045 62 F HN -0.196 nan 8.300 nan 0.000 0.516 63 K N 0.669 121.223 120.400 0.257 0.000 2.328 63 K HA 0.360 4.680 4.320 -0.000 0.000 0.246 63 K C -2.640 173.687 176.600 -0.455 0.000 0.955 63 K CA -2.259 54.012 56.287 -0.026 0.000 0.817 63 K CB 1.412 33.896 32.500 -0.026 0.000 1.208 63 K HN -0.247 nan 8.250 nan 0.000 0.432 64 P HA 0.179 nan 4.420 nan 0.000 0.274 64 P C -2.558 174.243 177.300 -0.831 0.000 1.237 64 P CA -1.275 60.765 63.100 -1.766 0.000 0.793 64 P CB -0.121 30.776 31.700 -1.338 0.000 0.977 65 P HA 0.178 nan 4.420 nan 0.000 0.285 65 P C -0.315 176.678 177.300 -0.511 0.000 1.259 65 P CA -0.364 62.347 63.100 -0.649 0.000 0.794 65 P CB 0.722 31.893 31.700 -0.881 0.000 0.940 66 K N 3.554 123.701 120.400 -0.421 0.000 2.316 66 K HA 0.249 4.569 4.320 -0.000 0.000 0.289 66 K C -1.141 175.321 176.600 -0.231 0.000 1.070 66 K CA -0.327 55.803 56.287 -0.262 0.000 0.928 66 K CB 0.142 32.545 32.500 -0.161 0.000 1.039 66 K HN 0.251 nan 8.250 nan 0.000 0.480 67 V N 2.959 122.756 119.914 -0.196 0.000 2.495 67 V HA 0.700 4.820 4.120 -0.000 0.000 0.298 67 V C -0.423 175.601 176.094 -0.117 0.000 1.031 67 V CA -0.872 61.320 62.300 -0.180 0.000 0.871 67 V CB 1.464 33.161 31.823 -0.210 0.000 0.988 67 V HN 0.885 nan 8.190 nan 0.000 0.432 68 A N 3.784 126.542 122.820 -0.103 0.000 2.515 68 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 68 A C -1.274 176.291 177.584 -0.032 0.000 1.059 68 A CA -0.507 51.514 52.037 -0.027 0.000 0.698 68 A CB 1.179 20.190 19.000 0.019 0.000 1.289 68 A HN 0.579 nan 8.150 nan 0.000 0.404 69 F N 1.703 121.654 119.950 0.002 0.000 2.444 69 F HA 0.269 4.796 4.527 -0.000 0.000 0.360 69 F C 1.750 177.601 175.800 0.084 0.000 1.106 69 F CA 0.714 58.742 58.000 0.046 0.000 1.170 69 F CB 1.462 40.466 39.000 0.007 0.000 1.113 69 F HN 0.695 nan 8.300 nan 0.000 0.521 70 T N 0.950 115.674 114.554 0.283 0.000 2.812 70 T HA -0.076 4.273 4.350 -0.000 0.000 0.264 70 T C 0.924 175.777 174.700 0.256 0.000 1.042 70 T CA 0.965 63.199 62.100 0.223 0.000 1.140 70 T CB -0.115 68.878 68.868 0.208 0.000 0.870 70 T HN 0.455 nan 8.240 nan 0.000 0.445 71 T N 3.218 118.000 114.554 0.381 0.000 2.919 71 T HA 0.230 4.580 4.350 -0.000 0.000 0.302 71 T C 0.513 175.404 174.700 0.317 0.000 1.031 71 T CA -0.479 61.846 62.100 0.375 0.000 1.127 71 T CB 0.638 69.807 68.868 0.503 0.000 0.952 71 T HN -0.005 nan 8.240 nan 0.000 0.540 72 R N 1.825 122.430 120.500 0.174 0.000 2.694 72 R HA 0.505 4.845 4.340 -0.000 0.000 0.268 72 R C -0.189 176.361 176.300 0.417 0.000 1.061 72 R CA -0.213 55.949 56.100 0.104 0.000 1.133 72 R CB 0.242 30.235 30.300 -0.511 0.000 1.020 72 R HN 0.705 nan 8.270 nan 0.000 0.475 73 I N 1.294 122.140 120.570 0.460 0.000 2.753 73 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 73 I C -1.668 174.612 176.117 0.273 0.000 1.425 73 I CA -0.798 60.757 61.300 0.426 0.000 1.039 73 I CB 1.800 39.703 38.000 -0.162 0.000 1.349 73 I HN 0.605 nan 8.210 nan 0.000 0.430 74 Y N 7.859 128.139 120.300 -0.033 0.000 2.691 74 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 74 Y C -0.911 174.888 175.900 -0.167 0.000 1.148 74 Y CA 0.126 57.853 58.100 -0.622 0.000 1.430 74 Y CB -0.104 37.604 38.460 -1.254 0.000 1.303 74 Y HN 0.502 nan 8.280 nan 0.000 0.499 75 H N 7.195 126.008 119.070 -0.430 0.000 2.954 75 H HA 0.272 4.828 4.556 -0.000 0.000 0.361 75 H C -2.390 172.742 175.328 -0.325 0.000 1.122 75 H CA -2.293 53.606 56.048 -0.249 0.000 1.217 75 H CB 2.959 32.592 29.762 -0.215 0.000 1.776 75 H HN 0.304 nan 8.280 nan 0.000 0.533 76 P HA -0.050 nan 4.420 nan 0.000 0.225 76 P C -0.078 177.230 177.300 0.014 0.000 1.148 76 P CA 0.939 63.987 63.100 -0.086 0.000 0.779 76 P CB 0.625 32.175 31.700 -0.250 0.000 0.780 77 N N -0.700 118.092 118.700 0.154 0.000 2.204 77 N HA 0.258 4.998 4.740 -0.000 0.000 0.219 77 N C -0.117 175.269 175.510 -0.207 0.000 1.151 77 N CA 0.014 53.017 53.050 -0.078 0.000 0.867 77 N CB 0.399 38.832 38.487 -0.090 0.000 1.043 77 N HN 0.155 nan 8.380 nan 0.000 0.516 78 I N 1.006 121.444 120.570 -0.221 0.000 2.497 78 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 78 I C -0.759 175.278 176.117 -0.133 0.000 1.060 78 I CA -1.086 60.076 61.300 -0.229 0.000 1.071 78 I CB 1.415 39.142 38.000 -0.455 0.000 1.216 78 I HN 0.063 nan 8.210 nan 0.000 0.442 79 N N 3.331 121.991 118.700 -0.067 0.000 2.366 79 N HA 0.158 4.898 4.740 -0.000 0.000 0.277 79 N C 1.135 176.655 175.510 0.016 0.000 1.275 79 N CA -0.081 52.955 53.050 -0.025 0.000 0.964 79 N CB 0.415 38.897 38.487 -0.008 0.000 1.167 79 N HN 0.525 nan 8.380 nan 0.000 0.568 80 S N -0.759 114.974 115.700 0.055 0.000 2.370 80 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 80 S C 0.861 175.497 174.600 0.059 0.000 1.033 80 S CA 0.965 59.217 58.200 0.087 0.000 1.011 80 S CB -0.877 62.378 63.200 0.091 0.000 0.852 80 S HN 0.656 nan 8.310 nan 0.000 0.457 81 N N 2.259 120.986 118.700 0.044 0.000 2.471 81 N HA 0.159 4.899 4.740 -0.000 0.000 0.205 81 N C 1.111 176.657 175.510 0.060 0.000 1.251 81 N CA 0.733 53.809 53.050 0.042 0.000 0.843 81 N CB -0.559 37.946 38.487 0.029 0.000 1.044 81 N HN 0.735 nan 8.380 nan 0.000 0.461 82 G N 0.381 109.229 108.800 0.080 0.000 2.321 82 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 82 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 82 G C -0.044 174.933 174.900 0.129 0.000 1.018 82 G CA 0.424 45.610 45.100 0.143 0.000 0.855 82 G HN 0.353 nan 8.290 nan 0.000 0.507 83 S N -0.860 114.876 115.700 0.061 0.000 2.610 83 S HA 0.709 5.179 4.470 -0.000 0.000 0.273 83 S C 0.431 175.044 174.600 0.022 0.000 1.274 83 S CA -0.337 57.883 58.200 0.034 0.000 1.023 83 S CB 1.454 64.659 63.200 0.008 0.000 0.962 83 S HN 0.370 nan 8.310 nan 0.000 0.523 84 I N 1.548 122.122 120.570 0.007 0.000 2.418 84 I HA 0.237 4.406 4.170 -0.000 0.000 0.287 84 I C -0.004 176.090 176.117 -0.038 0.000 1.008 84 I CA -0.272 61.019 61.300 -0.015 0.000 1.104 84 I CB 1.935 39.941 38.000 0.010 0.000 1.264 84 I HN 0.425 nan 8.210 nan 0.000 0.438 85 S N 6.905 122.572 115.700 -0.056 0.000 2.955 85 S HA 0.471 4.941 4.470 -0.000 0.000 0.294 85 S C -0.660 173.918 174.600 -0.036 0.000 1.198 85 S CA -0.313 57.862 58.200 -0.041 0.000 1.008 85 S CB -0.431 62.744 63.200 -0.042 0.000 1.279 85 S HN 0.351 nan 8.310 nan 0.000 0.508 86 L N 4.021 125.231 121.223 -0.022 0.000 2.439 86 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 86 L C 0.296 177.175 176.870 0.015 0.000 0.972 86 L CA -0.382 54.454 54.840 -0.007 0.000 0.836 86 L CB 1.554 43.607 42.059 -0.010 0.000 1.255 86 L HN 0.327 nan 8.230 nan 0.000 0.404 87 D N 3.549 123.964 120.400 0.025 0.000 2.205 87 D HA -0.300 4.340 4.640 -0.000 0.000 0.190 87 D C 1.991 178.343 176.300 0.086 0.000 1.002 87 D CA 2.770 56.797 54.000 0.045 0.000 0.848 87 D CB -0.313 40.510 40.800 0.039 0.000 0.975 87 D HN 0.730 nan 8.370 nan 0.000 0.449 88 I N -1.408 119.223 120.570 0.103 0.000 2.367 88 I HA -0.258 3.912 4.170 -0.000 0.000 0.256 88 I C 1.822 178.114 176.117 0.291 0.000 1.132 88 I CA 1.389 62.803 61.300 0.189 0.000 1.397 88 I CB -0.538 37.557 38.000 0.160 0.000 1.074 88 I HN 0.030 nan 8.210 nan 0.000 0.435 89 L N -0.181 121.124 121.223 0.137 0.000 2.478 89 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 89 L C 2.394 179.254 176.870 -0.017 0.000 1.140 89 L CA 0.681 55.541 54.840 0.032 0.000 0.842 89 L CB -0.242 41.797 42.059 -0.034 0.000 0.953 89 L HN 0.347 nan 8.230 nan 0.000 0.452 90 R N -1.359 119.177 120.500 0.059 0.000 4.019 90 R HA 0.108 4.448 4.340 -0.000 0.000 0.140 90 R C 1.896 178.252 176.300 0.093 0.000 1.486 90 R CA 0.841 56.962 56.100 0.036 0.000 1.119 90 R CB -0.219 30.087 30.300 0.011 0.000 1.357 90 R HN 0.108 nan 8.270 nan 0.000 0.449 91 S N 0.195 115.946 115.700 0.086 0.000 2.556 91 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 91 S C 1.123 175.783 174.600 0.099 0.000 0.970 91 S CA 0.135 58.386 58.200 0.085 0.000 0.912 91 S CB 0.655 63.885 63.200 0.049 0.000 0.790 91 S HN 0.050 nan 8.310 nan 0.000 0.504 92 Q N 0.853 120.727 119.800 0.123 0.000 2.141 92 Q HA 0.308 4.648 4.340 -0.000 0.000 0.248 92 Q C -1.040 175.040 176.000 0.133 0.000 0.834 92 Q CA -0.542 55.318 55.803 0.095 0.000 1.096 92 Q CB 0.109 28.884 28.738 0.062 0.000 1.189 92 Q HN 0.731 nan 8.270 nan 0.000 0.471 93 W N 0.741 122.042 121.300 0.001 0.000 2.272 93 W HA 0.572 5.231 4.660 -0.000 0.000 0.318 93 W C -0.727 175.794 176.519 0.004 0.000 1.255 93 W CA -0.174 57.173 57.345 0.004 0.000 1.200 93 W CB 1.196 30.662 29.460 0.010 0.000 1.170 93 W HN 0.072 nan 8.180 nan 0.000 0.549 94 S N 5.702 120.739 115.700 -1.105 0.000 2.542 94 S HA 0.461 4.931 4.470 -0.000 0.000 0.293 94 S C -1.930 171.900 174.600 -1.282 0.000 1.089 94 S CA -1.560 56.105 58.200 -0.892 0.000 0.961 94 S CB 2.265 65.179 63.200 -0.475 0.000 1.062 94 S HN 0.316 nan 8.310 nan 0.000 0.483 95 P HA 0.085 nan 4.420 nan 0.000 0.225 95 P C 0.920 177.960 177.300 -0.433 0.000 1.148 95 P CA 0.889 63.715 63.100 -0.457 0.000 0.779 95 P CB 0.061 31.623 31.700 -0.230 0.000 0.780 96 A N -1.025 121.546 122.820 -0.414 0.000 2.067 96 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 96 A C 1.094 178.513 177.584 -0.275 0.000 1.156 96 A CA 0.344 52.214 52.037 -0.279 0.000 0.683 96 A CB -1.049 17.823 19.000 -0.212 0.000 0.808 96 A HN 0.114 nan 8.150 nan 0.000 0.455 97 L N 0.265 121.219 121.223 -0.448 0.000 2.483 97 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 97 L C 0.265 177.086 176.870 -0.083 0.000 1.220 97 L CA 0.397 55.051 54.840 -0.308 0.000 0.833 97 L CB 0.381 42.144 42.059 -0.494 0.000 1.102 97 L HN 0.261 nan 8.230 nan 0.000 0.490 98 K N 1.403 121.830 120.400 0.045 0.000 2.400 98 K HA 0.364 4.684 4.320 -0.000 0.000 0.246 98 K C 0.679 177.385 176.600 0.177 0.000 0.995 98 K CA -1.070 55.299 56.287 0.137 0.000 0.840 98 K CB 2.136 34.686 32.500 0.084 0.000 1.293 98 K HN 0.322 nan 8.250 nan 0.000 0.445 99 I N 1.307 121.990 120.570 0.187 0.000 2.226 99 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 99 I C 2.253 178.436 176.117 0.110 0.000 1.100 99 I CA 1.827 63.207 61.300 0.133 0.000 1.374 99 I CB -1.172 36.893 38.000 0.109 0.000 1.057 99 I HN 0.727 nan 8.210 nan 0.000 0.413 100 S N 1.119 116.889 115.700 0.117 0.000 2.387 100 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 100 S C 1.868 176.510 174.600 0.070 0.000 1.035 100 S CA 1.125 59.382 58.200 0.094 0.000 1.014 100 S CB -0.510 62.743 63.200 0.089 0.000 0.836 100 S HN 0.471 nan 8.310 nan 0.000 0.466 101 K N 0.915 121.356 120.400 0.069 0.000 2.057 101 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 101 K C 2.205 178.839 176.600 0.056 0.000 1.050 101 K CA 1.214 57.532 56.287 0.052 0.000 0.935 101 K CB -0.613 31.911 32.500 0.040 0.000 0.715 101 K HN 0.243 nan 8.250 nan 0.000 0.439 102 V N 2.233 122.193 119.914 0.077 0.000 2.255 102 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 102 V C 2.317 178.424 176.094 0.022 0.000 1.051 102 V CA 1.710 64.048 62.300 0.064 0.000 1.018 102 V CB -0.484 31.378 31.823 0.067 0.000 0.641 102 V HN 0.267 nan 8.190 nan 0.000 0.445 103 L N -0.871 120.363 121.223 0.019 0.000 2.042 103 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 103 L C 2.432 179.310 176.870 0.014 0.000 1.076 103 L CA 1.539 56.380 54.840 0.002 0.000 0.749 103 L CB -0.470 41.605 42.059 0.026 0.000 0.893 103 L HN 0.317 nan 8.230 nan 0.000 0.432 104 L N -1.345 119.896 121.223 0.031 0.000 2.046 104 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 104 L C 2.711 179.597 176.870 0.026 0.000 1.077 104 L CA 1.076 55.936 54.840 0.032 0.000 0.747 104 L CB -0.402 41.678 42.059 0.036 0.000 0.896 104 L HN 0.196 nan 8.230 nan 0.000 0.432 105 S N -0.063 115.652 115.700 0.025 0.000 2.368 105 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 105 S C 1.898 176.506 174.600 0.013 0.000 1.030 105 S CA 1.094 59.307 58.200 0.022 0.000 0.999 105 S CB -0.184 63.032 63.200 0.027 0.000 0.844 105 S HN 0.290 nan 8.310 nan 0.000 0.459 106 I N 0.652 121.223 120.570 0.003 0.000 2.493 106 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 106 I C 2.158 178.282 176.117 0.011 0.000 1.160 106 I CA 0.480 61.779 61.300 -0.002 0.000 1.445 106 I CB -0.334 37.642 38.000 -0.039 0.000 1.086 106 I HN 0.387 nan 8.210 nan 0.000 0.433 107 C N -0.140 119.169 119.300 0.016 0.000 2.462 107 C HA -0.117 4.343 4.460 -0.000 0.000 0.278 107 C C 3.157 178.161 174.990 0.024 0.000 1.253 107 C CA 1.143 60.175 59.018 0.023 0.000 1.713 107 C CB -0.793 26.968 27.740 0.036 0.000 2.049 107 C HN 0.467 nan 8.230 nan 0.000 0.477 108 S N 1.020 116.738 115.700 0.030 0.000 2.383 108 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 108 S C 1.687 176.312 174.600 0.043 0.000 1.030 108 S CA 1.241 59.464 58.200 0.037 0.000 1.002 108 S CB -0.509 62.711 63.200 0.033 0.000 0.829 108 S HN 0.515 nan 8.310 nan 0.000 0.467 109 L N 1.631 122.874 121.223 0.033 0.000 2.127 109 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 109 L C 1.778 178.749 176.870 0.169 0.000 1.089 109 L CA 1.542 56.417 54.840 0.059 0.000 0.757 109 L CB -0.545 41.501 42.059 -0.020 0.000 0.899 109 L HN 0.305 nan 8.230 nan 0.000 0.434 110 L N -2.244 119.009 121.223 0.050 0.000 2.313 110 L HA -0.150 4.189 4.340 -0.000 0.000 0.214 110 L C 2.291 179.208 176.870 0.078 0.000 1.119 110 L CA 0.561 55.377 54.840 -0.039 0.000 0.809 110 L CB -0.541 41.338 42.059 -0.300 0.000 0.933 110 L HN 0.338 nan 8.230 nan 0.000 0.449 111 C N -1.006 118.347 119.300 0.088 0.000 2.519 111 C HA 0.039 4.499 4.460 -0.000 0.000 0.281 111 C C 0.697 175.751 174.990 0.106 0.000 1.331 111 C CA -0.080 59.008 59.018 0.118 0.000 1.725 111 C CB -0.313 27.481 27.740 0.089 0.000 2.079 111 C HN 0.400 nan 8.230 nan 0.000 0.496 112 D N 0.986 121.430 120.400 0.074 0.000 2.378 112 D HA 0.280 4.920 4.640 -0.000 0.000 0.265 112 D C -2.741 173.569 176.300 0.017 0.000 1.229 112 D CA -0.757 53.275 54.000 0.053 0.000 0.914 112 D CB 0.696 41.527 40.800 0.052 0.000 1.140 112 D HN 0.168 nan 8.370 nan 0.000 0.516 113 P HA 0.083 nan 4.420 nan 0.000 0.271 113 P C -0.173 177.068 177.300 -0.099 0.000 1.233 113 P CA -0.320 62.682 63.100 -0.163 0.000 0.789 113 P CB 0.721 32.017 31.700 -0.672 0.000 0.951 114 N N 2.376 121.038 118.700 -0.064 0.000 2.936 114 N HA 0.164 4.904 4.740 -0.000 0.000 0.243 114 N C -2.143 173.331 175.510 -0.059 0.000 1.149 114 N CA -1.387 51.642 53.050 -0.036 0.000 0.914 114 N CB 0.647 39.126 38.487 -0.013 0.000 1.179 114 N HN 0.222 nan 8.380 nan 0.000 0.502 115 P HA -0.097 nan 4.420 nan 0.000 0.216 115 P C 0.132 177.424 177.300 -0.013 0.000 1.150 115 P CA 1.335 64.410 63.100 -0.042 0.000 0.837 115 P CB 0.307 32.058 31.700 0.085 0.000 0.786 116 D N -1.051 119.348 120.400 -0.001 0.000 2.319 116 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 116 D C -0.107 176.190 176.300 -0.006 0.000 1.094 116 D CA 0.538 54.538 54.000 -0.000 0.000 0.856 116 D CB -0.241 40.562 40.800 0.005 0.000 0.915 116 D HN 0.218 nan 8.370 nan 0.000 0.517 117 D N 0.687 121.079 120.400 -0.013 0.000 3.100 117 D HA 0.072 4.712 4.640 -0.000 0.000 0.350 117 D C -2.558 173.729 176.300 -0.022 0.000 1.310 117 D CA -0.832 53.160 54.000 -0.013 0.000 0.741 117 D CB 1.195 41.990 40.800 -0.009 0.000 1.248 117 D HN 0.162 nan 8.370 nan 0.000 0.527 118 P HA 0.153 nan 4.420 nan 0.000 0.275 118 P C 0.374 177.654 177.300 -0.033 0.000 1.266 118 P CA -0.491 62.587 63.100 -0.037 0.000 0.793 118 P CB 2.183 33.859 31.700 -0.039 0.000 1.074 119 L N 0.712 121.911 121.223 -0.040 0.000 2.664 119 L HA 0.229 4.568 4.340 -0.000 0.000 0.198 119 L C 0.486 177.334 176.870 -0.037 0.000 1.057 119 L CA 0.871 55.689 54.840 -0.036 0.000 0.871 119 L CB 0.043 42.075 42.059 -0.044 0.000 1.364 119 L HN 0.002 nan 8.230 nan 0.000 0.483 120 V N 3.782 123.663 119.914 -0.055 0.000 2.258 120 V HA 0.225 4.345 4.120 -0.000 0.000 0.258 120 V C -1.300 174.758 176.094 -0.060 0.000 1.121 120 V CA -0.955 61.309 62.300 -0.061 0.000 0.942 120 V CB 0.218 31.978 31.823 -0.106 0.000 1.170 120 V HN 0.240 nan 8.190 nan 0.000 0.487 121 P HA -0.271 nan 4.420 nan 0.000 0.215 121 P C 1.509 178.800 177.300 -0.014 0.000 1.163 121 P CA 1.603 64.690 63.100 -0.020 0.000 0.894 121 P CB 0.643 32.339 31.700 -0.007 0.000 0.791 122 E N -0.141 120.057 120.200 -0.004 0.000 2.086 122 E HA -0.219 4.131 4.350 -0.000 0.000 0.205 122 E C 2.154 178.763 176.600 0.016 0.000 1.027 122 E CA 1.693 58.103 56.400 0.018 0.000 0.830 122 E CB -0.509 29.212 29.700 0.034 0.000 0.751 122 E HN 0.232 nan 8.360 nan 0.000 0.456 123 I N 0.272 120.812 120.570 -0.051 0.000 2.439 123 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 123 I C 2.500 178.591 176.117 -0.043 0.000 1.139 123 I CA 0.636 61.876 61.300 -0.101 0.000 1.438 123 I CB -0.286 37.456 38.000 -0.429 0.000 1.085 123 I HN 0.186 nan 8.210 nan 0.000 0.427 124 A N 0.977 123.761 122.820 -0.060 0.000 1.933 124 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 124 A C 2.470 180.078 177.584 0.041 0.000 1.175 124 A CA 1.604 53.616 52.037 -0.042 0.000 0.628 124 A CB -0.534 18.440 19.000 -0.043 0.000 0.814 124 A HN 0.325 nan 8.150 nan 0.000 0.444 125 R N -0.506 120.017 120.500 0.037 0.000 2.055 125 R HA -0.041 4.298 4.340 -0.000 0.000 0.228 125 R C 1.898 178.240 176.300 0.070 0.000 1.143 125 R CA 1.372 57.499 56.100 0.046 0.000 0.945 125 R CB -0.338 29.982 30.300 0.033 0.000 0.841 125 R HN 0.399 nan 8.270 nan 0.000 0.429 126 I N 0.958 121.585 120.570 0.094 0.000 2.367 126 I HA -0.337 3.833 4.170 -0.000 0.000 0.256 126 I C 2.079 178.289 176.117 0.155 0.000 1.132 126 I CA 1.520 62.899 61.300 0.132 0.000 1.397 126 I CB -1.069 37.051 38.000 0.201 0.000 1.074 126 I HN 0.337 nan 8.210 nan 0.000 0.435 127 Y N 1.646 121.930 120.300 -0.026 0.000 2.206 127 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 127 Y C 2.526 178.343 175.900 -0.139 0.000 1.123 127 Y CA 1.577 59.580 58.100 -0.162 0.000 1.142 127 Y CB -0.004 38.242 38.460 -0.358 0.000 1.006 127 Y HN -0.107 nan 8.280 nan 0.000 0.518 128 K N -0.090 120.268 120.400 -0.071 0.000 2.044 128 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 128 K C 2.194 178.726 176.600 -0.114 0.000 1.049 128 K CA 1.569 57.770 56.287 -0.143 0.000 0.945 128 K CB -1.100 31.380 32.500 -0.033 0.000 0.724 128 K HN 0.565 nan 8.250 nan 0.000 0.440 129 T N -0.234 114.290 114.554 -0.050 0.000 2.523 129 T HA -0.155 4.195 4.350 -0.000 0.000 0.253 129 T C 0.807 175.478 174.700 -0.049 0.000 1.139 129 T CA 1.070 63.149 62.100 -0.036 0.000 1.230 129 T CB -0.528 68.336 68.868 -0.006 0.000 0.871 129 T HN 0.021 nan 8.240 nan 0.000 0.396 130 D N 0.519 120.906 120.400 -0.023 0.000 2.485 130 D HA 0.351 4.991 4.640 -0.000 0.000 0.221 130 D C 1.087 177.376 176.300 -0.017 0.000 1.112 130 D CA -0.605 53.384 54.000 -0.018 0.000 0.911 130 D CB 1.042 41.848 40.800 0.011 0.000 1.019 130 D HN 0.218 nan 8.370 nan 0.000 0.516 131 R N 2.526 122.973 120.500 -0.089 0.000 2.083 131 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 131 R C 1.407 177.728 176.300 0.035 0.000 1.137 131 R CA 1.597 57.624 56.100 -0.121 0.000 0.951 131 R CB -0.122 30.045 30.300 -0.221 0.000 0.851 131 R HN 0.378 nan 8.270 nan 0.000 0.434 132 E N 0.805 121.013 120.200 0.013 0.000 2.065 132 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 132 E C 1.840 178.469 176.600 0.048 0.000 1.016 132 E CA 1.741 58.158 56.400 0.028 0.000 0.818 132 E CB -0.415 29.287 29.700 0.004 0.000 0.749 132 E HN 0.354 nan 8.360 nan 0.000 0.453 133 K N 0.067 120.497 120.400 0.051 0.000 2.034 133 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 133 K C 2.266 178.901 176.600 0.059 0.000 1.051 133 K CA 1.776 58.088 56.287 0.041 0.000 0.931 133 K CB -0.612 31.922 32.500 0.056 0.000 0.715 133 K HN 0.132 nan 8.250 nan 0.000 0.446 134 Y N 1.819 122.146 120.300 0.044 0.000 1.977 134 Y HA -0.424 4.126 4.550 -0.000 0.000 0.264 134 Y C 1.916 177.833 175.900 0.028 0.000 1.167 134 Y CA 2.418 60.598 58.100 0.133 0.000 1.102 134 Y CB -0.743 37.859 38.460 0.237 0.000 0.948 134 Y HN 0.249 nan 8.280 nan 0.000 0.489 135 N N 0.536 119.292 118.700 0.094 0.000 2.064 135 N HA -0.339 4.401 4.740 -0.000 0.000 0.200 135 N C 2.067 177.443 175.510 -0.224 0.000 1.028 135 N CA 2.169 55.164 53.050 -0.091 0.000 0.880 135 N CB -0.759 37.764 38.487 0.060 0.000 1.062 135 N HN 0.462 nan 8.380 nan 0.000 0.454 136 R N 1.059 121.476 120.500 -0.139 0.000 2.115 136 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 136 R C 2.404 178.564 176.300 -0.232 0.000 1.133 136 R CA 1.616 57.628 56.100 -0.146 0.000 0.935 136 R CB -0.445 29.798 30.300 -0.094 0.000 0.853 136 R HN 0.219 nan 8.270 nan 0.000 0.433 137 I N 0.670 121.031 120.570 -0.349 0.000 2.399 137 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 137 I C 2.437 178.203 176.117 -0.585 0.000 1.146 137 I CA 1.224 62.196 61.300 -0.547 0.000 1.412 137 I CB -0.392 36.974 38.000 -1.057 0.000 1.076 137 I HN 0.406 nan 8.210 nan 0.000 0.432 138 A N 0.983 123.463 122.820 -0.566 0.000 1.874 138 A HA -0.101 4.218 4.320 -0.000 0.000 0.214 138 A C 2.377 179.827 177.584 -0.223 0.000 1.189 138 A CA 0.792 52.552 52.037 -0.462 0.000 0.615 138 A CB -0.396 18.111 19.000 -0.823 0.000 0.830 138 A HN 0.260 nan 8.150 nan 0.000 0.443 139 R N 0.253 120.624 120.500 -0.215 0.000 2.117 139 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 139 R C 2.019 178.292 176.300 -0.045 0.000 1.143 139 R CA 1.798 57.835 56.100 -0.105 0.000 0.968 139 R CB -0.361 29.884 30.300 -0.092 0.000 0.863 139 R HN 0.700 nan 8.270 nan 0.000 0.444 140 E N -0.621 119.555 120.200 -0.040 0.000 2.046 140 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 140 E C 1.764 178.393 176.600 0.049 0.000 0.982 140 E CA 0.990 57.387 56.400 -0.005 0.000 0.800 140 E CB -0.133 29.569 29.700 0.004 0.000 0.756 140 E HN 0.364 nan 8.360 nan 0.000 0.449 141 W N 1.418 122.633 121.300 -0.142 0.000 2.381 141 W HA -0.098 4.562 4.660 -0.000 0.000 0.301 141 W C 2.541 179.077 176.519 0.029 0.000 1.205 141 W CA 1.327 58.652 57.345 -0.033 0.000 1.285 141 W CB -0.903 28.668 29.460 0.185 0.000 1.133 141 W HN 0.006 nan 8.180 nan 0.000 0.521 142 T N -0.188 114.545 114.554 0.299 0.000 2.788 142 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 142 T C 1.713 176.443 174.700 0.050 0.000 1.044 142 T CA 1.296 63.536 62.100 0.234 0.000 1.139 142 T CB -0.271 68.729 68.868 0.220 0.000 0.867 142 T HN 0.053 nan 8.240 nan 0.000 0.454 143 Q N 0.320 120.118 119.800 -0.003 0.000 2.369 143 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 143 Q C 2.132 178.058 176.000 -0.123 0.000 0.963 143 Q CA 0.936 56.704 55.803 -0.058 0.000 0.894 143 Q CB 0.035 28.738 28.738 -0.058 0.000 0.965 143 Q HN 0.517 nan 8.270 nan 0.000 0.475 144 K N -0.954 119.313 120.400 -0.222 0.000 2.225 144 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 144 K C 1.191 177.577 176.600 -0.358 0.000 1.047 144 K CA 0.480 56.516 56.287 -0.418 0.000 0.970 144 K CB 0.260 32.270 32.500 -0.817 0.000 0.939 144 K HN 0.025 nan 8.250 nan 0.000 0.472 145 Y N -0.442 119.851 120.300 -0.011 0.000 2.503 145 Y HA 0.338 4.888 4.550 -0.000 0.000 0.277 145 Y C 1.966 177.859 175.900 -0.011 0.000 1.102 145 Y CA 0.371 58.476 58.100 0.009 0.000 1.261 145 Y CB -0.008 38.484 38.460 0.053 0.000 1.096 145 Y HN 0.134 nan 8.280 nan 0.000 0.546 146 A N -0.213 122.635 122.820 0.048 0.000 2.132 146 A HA 0.213 4.533 4.320 -0.000 0.000 0.213 146 A C 1.005 178.470 177.584 -0.199 0.000 1.154 146 A CA 0.496 52.374 52.037 -0.265 0.000 0.753 146 A CB -0.295 18.311 19.000 -0.657 0.000 0.826 146 A HN 0.239 nan 8.150 nan 0.000 0.469 147 M N 0.000 119.545 119.600 -0.091 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 147 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411