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 1bvq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARSITMQQRI EFGDCDPAGI VWYPNYHRWL DAASRNYFIK CGLPPWRQTV DATA SEQUENCE VERGIVGTPI VSCNASFVCT ASYDDVLTIE TCIKEWRRKS FVQRHSVSRT DATA SEQUENCE TPGGDVQLVM RADEIRVFAM NDGERLRAIE VPADYIELC 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 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 3 R N 1.151 121.697 120.500 0.075 0.000 2.257 3 R HA 0.256 4.596 4.340 -0.000 0.000 0.195 3 R C -0.027 176.434 176.300 0.268 0.000 0.921 3 R CA 1.253 57.465 56.100 0.187 0.000 1.069 3 R CB 0.369 30.767 30.300 0.164 0.000 1.115 3 R HN 0.757 nan 8.270 nan 0.000 0.571 4 S N 1.792 117.584 115.700 0.153 0.000 2.498 4 S HA 0.516 4.985 4.470 -0.000 0.000 0.324 4 S C -0.336 174.333 174.600 0.115 0.000 1.071 4 S CA -0.765 57.516 58.200 0.134 0.000 1.113 4 S CB 0.410 63.647 63.200 0.062 0.000 0.976 4 S HN 0.243 nan 8.310 nan 0.000 0.462 5 I N 4.411 125.086 120.570 0.175 0.000 2.377 5 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 5 I C 0.061 176.231 176.117 0.089 0.000 0.987 5 I CA -0.586 60.780 61.300 0.110 0.000 1.185 5 I CB 2.098 40.158 38.000 0.100 0.000 1.341 5 I HN 0.438 nan 8.210 nan 0.000 0.455 6 T N 7.205 121.787 114.554 0.046 0.000 2.824 6 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 6 T C -0.345 174.370 174.700 0.025 0.000 0.995 6 T CA -0.494 61.626 62.100 0.035 0.000 1.009 6 T CB 1.665 70.544 68.868 0.018 0.000 0.955 6 T HN 0.487 nan 8.240 nan 0.000 0.452 7 M N 2.631 122.246 119.600 0.025 0.000 2.386 7 M HA 0.393 4.873 4.480 -0.000 0.000 0.293 7 M C -1.423 174.866 176.300 -0.018 0.000 1.120 7 M CA -0.655 54.650 55.300 0.009 0.000 0.909 7 M CB 2.424 35.041 32.600 0.029 0.000 1.661 7 M HN 0.574 nan 8.290 nan 0.000 0.452 8 Q N 2.332 122.108 119.800 -0.040 0.000 2.235 8 Q HA 0.521 4.861 4.340 -0.000 0.000 0.256 8 Q C -1.416 174.507 176.000 -0.128 0.000 0.951 8 Q CA -0.539 55.220 55.803 -0.074 0.000 0.890 8 Q CB 2.220 30.921 28.738 -0.061 0.000 1.279 8 Q HN 0.542 nan 8.270 nan 0.000 0.444 9 Q N 1.571 121.249 119.800 -0.203 0.000 2.263 9 Q HA 0.297 4.637 4.340 -0.000 0.000 0.262 9 Q C -1.858 173.925 176.000 -0.363 0.000 0.984 9 Q CA -0.473 55.123 55.803 -0.345 0.000 0.813 9 Q CB 1.482 29.848 28.738 -0.620 0.000 1.299 9 Q HN 0.553 nan 8.270 nan 0.000 0.428 10 R N 3.775 124.114 120.500 -0.269 0.000 2.410 10 R HA 0.553 4.892 4.340 -0.000 0.000 0.288 10 R C -0.662 175.497 176.300 -0.235 0.000 1.051 10 R CA -0.445 55.540 56.100 -0.191 0.000 1.021 10 R CB 0.665 30.919 30.300 -0.076 0.000 1.032 10 R HN 0.758 nan 8.270 nan 0.000 0.481 11 I N 3.685 124.166 120.570 -0.148 0.000 2.331 11 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 11 I C 0.299 176.495 176.117 0.131 0.000 0.998 11 I CA -0.382 60.892 61.300 -0.042 0.000 1.267 11 I CB 1.436 39.439 38.000 0.004 0.000 1.386 11 I HN 0.473 nan 8.210 nan 0.000 0.476 12 E N 3.889 124.202 120.200 0.189 0.000 2.239 12 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 12 E C 0.436 177.176 176.600 0.233 0.000 1.016 12 E CA -0.617 55.910 56.400 0.212 0.000 0.882 12 E CB 1.102 30.904 29.700 0.171 0.000 1.190 12 E HN 0.473 nan 8.360 nan 0.000 0.415 13 F N 1.406 121.325 119.950 -0.052 0.000 2.134 13 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 13 F C 1.945 177.672 175.800 -0.121 0.000 1.097 13 F CA 2.224 60.052 58.000 -0.288 0.000 1.264 13 F CB -0.323 38.415 39.000 -0.436 0.000 1.001 13 F HN 0.604 nan 8.300 nan 0.000 0.479 14 G N -0.868 107.984 108.800 0.086 0.000 2.471 14 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 14 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 14 G C 1.138 176.036 174.900 -0.004 0.000 1.125 14 G CA 0.847 45.952 45.100 0.009 0.000 0.775 14 G HN 0.291 nan 8.290 nan 0.000 0.548 15 D N -0.446 120.000 120.400 0.076 0.000 2.378 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.227 15 D C 0.675 177.035 176.300 0.101 0.000 1.012 15 D CA 0.223 54.303 54.000 0.133 0.000 0.905 15 D CB 0.059 41.047 40.800 0.314 0.000 0.895 15 D HN 0.163 nan 8.370 nan 0.000 0.532 16 C N 1.518 120.817 119.300 -0.002 0.000 2.454 16 C HA 0.373 4.833 4.460 -0.000 0.000 0.336 16 C C 0.436 175.346 174.990 -0.133 0.000 1.189 16 C CA -1.104 57.901 59.018 -0.022 0.000 1.877 16 C CB 1.695 29.403 27.740 -0.053 0.000 2.348 16 C HN 0.320 nan 8.230 nan 0.000 0.508 17 D N 1.390 121.735 120.400 -0.091 0.000 2.506 17 D HA 0.325 4.965 4.640 -0.000 0.000 0.272 17 D C -2.086 174.117 176.300 -0.160 0.000 1.214 17 D CA -1.547 52.338 54.000 -0.192 0.000 1.067 17 D CB -0.385 40.291 40.800 -0.206 0.000 1.117 17 D HN 0.154 nan 8.370 nan 0.000 0.578 18 P HA 0.037 nan 4.420 nan 0.000 0.225 18 P C 0.921 178.189 177.300 -0.053 0.000 1.148 18 P CA 1.531 64.568 63.100 -0.105 0.000 0.779 18 P CB -0.114 31.532 31.700 -0.091 0.000 0.780 19 A N -0.663 122.136 122.820 -0.035 0.000 2.206 19 A HA 0.346 4.666 4.320 -0.000 0.000 0.211 19 A C 1.803 179.398 177.584 0.017 0.000 1.158 19 A CA 1.007 53.045 52.037 0.002 0.000 0.761 19 A CB -1.285 17.728 19.000 0.021 0.000 0.801 19 A HN 0.258 nan 8.150 nan 0.000 0.473 20 G N -1.069 107.734 108.800 0.005 0.000 2.159 20 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 20 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 20 G C 0.139 175.081 174.900 0.069 0.000 0.977 20 G CA 0.482 45.608 45.100 0.042 0.000 0.652 20 G HN 1.199 nan 8.290 nan 0.000 0.531 21 I N -2.221 118.392 120.570 0.071 0.000 2.910 21 I HA 0.802 4.972 4.170 -0.000 0.000 0.310 21 I C 0.838 177.033 176.117 0.130 0.000 1.043 21 I CA -1.821 59.542 61.300 0.105 0.000 1.053 21 I CB 1.677 39.745 38.000 0.113 0.000 1.242 21 I HN -0.106 nan 8.210 nan 0.000 0.452 22 V N 2.566 122.570 119.914 0.149 0.000 2.644 22 V HA -0.174 3.946 4.120 -0.000 0.000 0.305 22 V C -0.460 175.722 176.094 0.147 0.000 1.053 22 V CA 0.614 62.980 62.300 0.111 0.000 1.186 22 V CB -0.056 31.770 31.823 0.004 0.000 0.895 22 V HN 0.733 nan 8.190 nan 0.000 0.490 23 W N 7.711 128.940 121.300 -0.119 0.000 2.345 23 W HA 0.309 4.969 4.660 -0.001 0.000 0.308 23 W C 1.064 177.465 176.519 -0.196 0.000 1.273 23 W CA -1.325 55.942 57.345 -0.130 0.000 1.243 23 W CB 0.020 29.375 29.460 -0.176 0.000 1.260 23 W HN 0.768 nan 8.180 nan 0.000 0.509 24 Y N 6.798 126.891 120.300 -0.344 0.000 2.062 24 Y HA -0.293 4.257 4.550 -0.000 0.000 0.273 24 Y C -0.928 174.756 175.900 -0.361 0.000 1.206 24 Y CA 2.259 60.173 58.100 -0.310 0.000 1.125 24 Y CB -2.339 35.897 38.460 -0.374 0.000 0.951 24 Y HN 0.313 nan 8.280 nan 0.000 0.501 25 P HA -0.144 nan 4.420 nan 0.000 0.220 25 P C 0.821 177.743 177.300 -0.630 0.000 1.144 25 P CA 1.965 64.485 63.100 -0.965 0.000 0.800 25 P CB -0.146 30.721 31.700 -1.389 0.000 0.772 26 N N -1.406 116.829 118.700 -0.774 0.000 2.244 26 N HA -0.144 4.595 4.740 -0.000 0.000 0.183 26 N C 1.658 176.463 175.510 -1.176 0.000 1.016 26 N CA 1.137 53.577 53.050 -1.018 0.000 0.866 26 N CB -0.889 36.887 38.487 -1.185 0.000 0.980 26 N HN 0.280 nan 8.380 nan 0.000 0.430 27 Y N 1.333 121.292 120.300 -0.568 0.000 2.207 27 Y HA -0.120 4.429 4.550 -0.001 0.000 0.287 27 Y C 2.430 178.116 175.900 -0.358 0.000 1.156 27 Y CA 1.061 58.998 58.100 -0.272 0.000 1.182 27 Y CB -0.544 37.886 38.460 -0.050 0.000 0.979 27 Y HN 0.290 nan 8.280 nan 0.000 0.521 28 H N -0.409 118.638 119.070 -0.039 0.000 2.456 28 H HA -0.051 4.505 4.556 -0.000 0.000 0.296 28 H C 2.150 177.402 175.328 -0.126 0.000 1.079 28 H CA 1.143 57.154 56.048 -0.061 0.000 1.322 28 H CB 0.032 29.755 29.762 -0.065 0.000 1.388 28 H HN 0.387 nan 8.280 nan 0.000 0.538 29 R N -0.087 120.290 120.500 -0.204 0.000 2.075 29 R HA -0.123 4.216 4.340 -0.000 0.000 0.232 29 R C 2.140 178.397 176.300 -0.071 0.000 1.126 29 R CA 1.036 57.000 56.100 -0.226 0.000 0.963 29 R CB -0.058 29.971 30.300 -0.453 0.000 0.858 29 R HN 0.357 nan 8.270 nan 0.000 0.435 30 W N 0.838 122.132 121.300 -0.010 0.000 2.436 30 W HA 0.031 4.691 4.660 0.001 0.000 0.284 30 W C 1.881 178.358 176.519 -0.069 0.000 1.225 30 W CA 0.377 57.710 57.345 -0.020 0.000 1.271 30 W CB -0.623 28.834 29.460 -0.006 0.000 1.114 30 W HN 0.076 nan 8.180 nan 0.000 0.559 31 L N -0.208 121.053 121.223 0.063 0.000 2.156 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 31 L C 2.155 178.954 176.870 -0.119 0.000 1.095 31 L CA 1.434 56.140 54.840 -0.224 0.000 0.770 31 L CB -0.787 41.052 42.059 -0.367 0.000 0.914 31 L HN -0.134 nan 8.230 nan 0.000 0.439 32 D N 0.444 120.859 120.400 0.026 0.000 2.117 32 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 32 D C 2.174 178.554 176.300 0.134 0.000 0.987 32 D CA 1.480 55.537 54.000 0.095 0.000 0.829 32 D CB 0.192 41.046 40.800 0.090 0.000 0.961 32 D HN 0.231 nan 8.370 nan 0.000 0.460 33 A N 0.404 123.301 122.820 0.130 0.000 1.898 33 A HA 0.063 4.382 4.320 -0.000 0.000 0.216 33 A C 2.367 180.028 177.584 0.128 0.000 1.181 33 A CA 2.142 54.264 52.037 0.141 0.000 0.620 33 A CB -1.033 18.067 19.000 0.166 0.000 0.819 33 A HN 0.305 nan 8.150 nan 0.000 0.442 34 A N -0.787 122.094 122.820 0.102 0.000 1.933 34 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 34 A C 2.465 180.160 177.584 0.185 0.000 1.175 34 A CA 2.171 54.273 52.037 0.108 0.000 0.628 34 A CB -0.929 18.095 19.000 0.039 0.000 0.814 34 A HN 0.554 nan 8.150 nan 0.000 0.444 35 S N -0.758 115.074 115.700 0.221 0.000 2.348 35 S HA -0.211 4.259 4.470 -0.000 0.000 0.221 35 S C 2.253 176.995 174.600 0.237 0.000 1.033 35 S CA 1.559 59.917 58.200 0.263 0.000 1.010 35 S CB -0.380 63.007 63.200 0.312 0.000 0.891 35 S HN 0.607 nan 8.310 nan 0.000 0.442 36 R N 0.670 121.352 120.500 0.303 0.000 2.081 36 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 36 R C 2.242 178.637 176.300 0.159 0.000 1.131 36 R CA 1.791 58.084 56.100 0.322 0.000 0.960 36 R CB -0.588 29.877 30.300 0.276 0.000 0.856 36 R HN 0.536 nan 8.270 nan 0.000 0.436 37 N N -0.241 118.526 118.700 0.112 0.000 2.223 37 N HA -0.237 4.503 4.740 -0.000 0.000 0.185 37 N C 1.611 177.144 175.510 0.039 0.000 1.016 37 N CA 1.279 54.362 53.050 0.055 0.000 0.863 37 N CB -0.280 38.242 38.487 0.059 0.000 0.983 37 N HN 0.314 nan 8.380 nan 0.000 0.429 38 Y N -0.243 119.990 120.300 -0.111 0.000 2.145 38 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 38 Y C 1.461 177.225 175.900 -0.227 0.000 1.145 38 Y CA 1.764 59.722 58.100 -0.236 0.000 1.148 38 Y CB -0.483 37.715 38.460 -0.436 0.000 0.981 38 Y HN 0.028 nan 8.280 nan 0.000 0.507 39 F N 0.014 120.017 119.950 0.089 0.000 2.146 39 F HA -0.215 4.312 4.527 0.000 0.000 0.298 39 F C 2.358 178.051 175.800 -0.178 0.000 1.096 39 F CA 1.095 59.067 58.000 -0.047 0.000 1.275 39 F CB -0.832 38.192 39.000 0.040 0.000 1.008 39 F HN 0.071 nan 8.300 nan 0.000 0.480 40 I N -0.145 120.431 120.570 0.010 0.000 2.179 40 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 40 I C 2.260 178.322 176.117 -0.091 0.000 1.088 40 I CA 1.294 62.540 61.300 -0.090 0.000 1.357 40 I CB -0.648 37.280 38.000 -0.119 0.000 1.051 40 I HN 0.051 nan 8.210 nan 0.000 0.409 41 K N 0.371 120.704 120.400 -0.111 0.000 2.280 41 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 41 K C 2.040 178.542 176.600 -0.164 0.000 1.047 41 K CA 0.925 57.135 56.287 -0.128 0.000 0.942 41 K CB -0.546 31.877 32.500 -0.128 0.000 0.739 41 K HN 0.409 nan 8.250 nan 0.000 0.457 42 C N -0.772 118.402 119.300 -0.209 0.000 2.495 42 C HA 0.138 4.598 4.460 -0.000 0.000 0.275 42 C C 1.746 176.689 174.990 -0.078 0.000 1.392 42 C CA 0.823 59.727 59.018 -0.189 0.000 1.766 42 C CB -0.417 27.178 27.740 -0.242 0.000 1.933 42 C HN 0.729 nan 8.230 nan 0.000 0.519 43 G N -0.735 108.028 108.800 -0.062 0.000 2.367 43 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.181 43 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.181 43 G C -0.090 174.785 174.900 -0.042 0.000 1.000 43 G CA -0.499 44.578 45.100 -0.038 0.000 0.693 43 G HN 0.259 nan 8.290 nan 0.000 0.480 44 L N 2.702 123.885 121.223 -0.067 0.000 2.492 44 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 44 L C -1.462 175.332 176.870 -0.126 0.000 1.240 44 L CA -0.647 54.108 54.840 -0.142 0.000 0.831 44 L CB -0.035 41.862 42.059 -0.270 0.000 1.100 44 L HN 0.028 nan 8.230 nan 0.000 0.505 45 P HA 0.341 nan 4.420 nan 0.000 0.282 45 P C -2.646 174.576 177.300 -0.130 0.000 1.259 45 P CA -1.875 61.189 63.100 -0.059 0.000 0.826 45 P CB 0.141 31.858 31.700 0.030 0.000 1.064 46 P HA -0.031 nan 4.420 nan 0.000 0.269 46 P C 0.582 177.883 177.300 0.001 0.000 1.217 46 P CA 0.121 63.102 63.100 -0.198 0.000 0.783 46 P CB 0.388 32.025 31.700 -0.106 0.000 0.898 47 W N 0.425 121.757 121.300 0.053 0.000 2.421 47 W HA -0.082 4.578 4.660 0.000 0.000 0.270 47 W C 2.567 179.119 176.519 0.056 0.000 1.233 47 W CA -0.172 57.209 57.345 0.060 0.000 1.226 47 W CB -0.483 29.017 29.460 0.066 0.000 1.121 47 W HN 0.433 nan 8.180 nan 0.000 0.579 48 R N 0.588 121.233 120.500 0.242 0.000 2.070 48 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 48 R C 2.285 178.666 176.300 0.135 0.000 1.137 48 R CA 1.676 57.870 56.100 0.157 0.000 0.945 48 R CB -0.379 29.978 30.300 0.094 0.000 0.845 48 R HN 0.287 nan 8.270 nan 0.000 0.430 49 Q N -0.888 118.984 119.800 0.121 0.000 2.016 49 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 49 Q C 2.118 178.200 176.000 0.136 0.000 0.978 49 Q CA 1.865 57.730 55.803 0.104 0.000 0.833 49 Q CB -0.136 28.653 28.738 0.085 0.000 0.895 49 Q HN 0.309 nan 8.270 nan 0.000 0.427 50 T N 0.900 115.572 114.554 0.196 0.000 2.685 50 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 50 T C 1.841 176.650 174.700 0.181 0.000 1.034 50 T CA 1.208 63.452 62.100 0.239 0.000 1.149 50 T CB -0.224 68.894 68.868 0.416 0.000 0.860 50 T HN 0.046 nan 8.240 nan 0.000 0.449 51 V N 0.317 120.338 119.914 0.178 0.000 3.078 51 V HA -0.029 4.091 4.120 -0.000 0.000 0.265 51 V C 2.102 178.248 176.094 0.087 0.000 1.122 51 V CA 1.055 63.428 62.300 0.121 0.000 1.141 51 V CB 0.010 31.908 31.823 0.125 0.000 0.735 51 V HN 0.308 nan 8.190 nan 0.000 0.498 52 V N -1.717 118.249 119.914 0.088 0.000 3.151 52 V HA 0.073 4.193 4.120 -0.000 0.000 0.241 52 V C 2.150 178.277 176.094 0.056 0.000 1.173 52 V CA 0.855 63.192 62.300 0.063 0.000 1.154 52 V CB 0.866 32.724 31.823 0.059 0.000 0.898 52 V HN 0.467 nan 8.190 nan 0.000 0.473 53 E N 0.114 120.355 120.200 0.068 0.000 2.028 53 E HA -0.148 4.201 4.350 -0.000 0.000 0.190 53 E C 2.169 178.798 176.600 0.048 0.000 0.984 53 E CA 1.238 57.674 56.400 0.059 0.000 0.800 53 E CB 0.179 29.925 29.700 0.077 0.000 0.758 53 E HN 0.390 nan 8.360 nan 0.000 0.448 54 R N -2.147 118.392 120.500 0.065 0.000 2.316 54 R HA 0.123 4.463 4.340 -0.000 0.000 0.201 54 R C 0.936 177.259 176.300 0.038 0.000 0.888 54 R CA 0.599 56.723 56.100 0.040 0.000 1.041 54 R CB 1.279 31.607 30.300 0.047 0.000 1.115 54 R HN 0.285 nan 8.270 nan 0.000 0.559 55 G N 1.383 110.217 108.800 0.057 0.000 2.131 55 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.223 55 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.223 55 G C 0.012 174.939 174.900 0.045 0.000 0.990 55 G CA -0.312 44.816 45.100 0.045 0.000 0.671 55 G HN 0.158 nan 8.290 nan 0.000 0.521 56 I N 1.560 122.173 120.570 0.072 0.000 2.379 56 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 56 I C 1.875 177.981 176.117 -0.018 0.000 1.063 56 I CA -0.121 61.211 61.300 0.053 0.000 1.351 56 I CB 1.495 39.578 38.000 0.137 0.000 1.410 56 I HN 0.145 nan 8.210 nan 0.000 0.505 57 V N 3.621 123.478 119.914 -0.095 0.000 3.461 57 V HA 0.510 4.630 4.120 -0.000 0.000 0.267 57 V C 0.835 176.660 176.094 -0.447 0.000 1.186 57 V CA 0.959 63.167 62.300 -0.152 0.000 1.154 57 V CB -0.951 30.824 31.823 -0.079 0.000 0.802 57 V HN 1.040 nan 8.190 nan 0.000 0.474 58 G N 0.545 108.900 108.800 -0.741 0.000 2.278 58 G HA2 0.237 4.197 3.960 -0.000 0.000 0.265 58 G HA3 0.237 4.197 3.960 -0.000 0.000 0.265 58 G C -0.141 174.289 174.900 -0.783 0.000 1.329 58 G CA 0.107 44.369 45.100 -1.397 0.000 1.017 58 G HN 1.273 nan 8.290 nan 0.000 0.472 59 T N -0.058 114.174 114.554 -0.536 0.000 3.317 59 T HA 0.666 5.015 4.350 -0.000 0.000 0.361 59 T C -2.546 172.063 174.700 -0.152 0.000 1.499 59 T CA -1.034 60.874 62.100 -0.319 0.000 1.529 59 T CB 1.591 70.328 68.868 -0.218 0.000 0.997 59 T HN 0.539 nan 8.240 nan 0.000 0.624 60 P HA 0.138 nan 4.420 nan 0.000 0.267 60 P C -0.009 177.223 177.300 -0.115 0.000 1.201 60 P CA -0.669 62.371 63.100 -0.101 0.000 0.775 60 P CB 0.667 32.311 31.700 -0.093 0.000 0.854 61 I N 3.296 123.815 120.570 -0.084 0.000 2.396 61 I HA 0.016 4.186 4.170 -0.000 0.000 0.292 61 I C 1.116 177.172 176.117 -0.101 0.000 0.999 61 I CA -0.331 60.909 61.300 -0.099 0.000 1.310 61 I CB 1.577 39.544 38.000 -0.055 0.000 1.404 61 I HN 0.214 nan 8.210 nan 0.000 0.496 62 V N 4.071 123.912 119.914 -0.121 0.000 3.455 62 V HA 0.430 4.549 4.120 -0.000 0.000 0.250 62 V C 0.607 176.651 176.094 -0.084 0.000 1.230 62 V CA 0.449 62.689 62.300 -0.099 0.000 1.105 62 V CB 0.590 32.352 31.823 -0.102 0.000 0.850 62 V HN 0.722 nan 8.190 nan 0.000 0.461 63 S N -0.919 114.725 115.700 -0.092 0.000 2.587 63 S HA 0.752 5.221 4.470 -0.000 0.000 0.269 63 S C -1.313 173.247 174.600 -0.067 0.000 1.154 63 S CA 0.014 58.170 58.200 -0.073 0.000 0.824 63 S CB 1.551 64.706 63.200 -0.075 0.000 1.118 63 S HN 1.495 nan 8.310 nan 0.000 0.462 64 C N 2.010 121.281 119.300 -0.048 0.000 3.283 64 C HA 0.814 5.274 4.460 -0.000 0.000 0.359 64 C C -1.635 173.343 174.990 -0.021 0.000 1.160 64 C CA -0.959 58.041 59.018 -0.029 0.000 1.232 64 C CB 0.924 28.661 27.740 -0.005 0.000 1.571 64 C HN 0.910 nan 8.230 nan 0.000 0.522 65 N N 1.403 120.088 118.700 -0.024 0.000 2.310 65 N HA 0.708 5.448 4.740 -0.000 0.000 0.292 65 N C -1.072 174.401 175.510 -0.061 0.000 1.049 65 N CA 0.215 53.244 53.050 -0.034 0.000 0.849 65 N CB 2.413 40.873 38.487 -0.045 0.000 1.532 65 N HN 1.523 nan 8.380 nan 0.000 0.479 66 A N 1.882 124.649 122.820 -0.089 0.000 2.435 66 A HA 0.708 5.027 4.320 -0.000 0.000 0.304 66 A C -1.154 176.239 177.584 -0.318 0.000 1.064 66 A CA -0.629 51.253 52.037 -0.259 0.000 0.727 66 A CB 1.781 20.567 19.000 -0.356 0.000 1.284 66 A HN 0.511 nan 8.150 nan 0.000 0.415 67 S N 0.268 115.699 115.700 -0.449 0.000 2.557 67 S HA 0.745 5.215 4.470 -0.000 0.000 0.291 67 S C -1.564 172.750 174.600 -0.476 0.000 1.116 67 S CA -0.294 57.727 58.200 -0.299 0.000 0.992 67 S CB 0.229 63.337 63.200 -0.154 0.000 1.028 67 S HN 0.429 nan 8.310 nan 0.000 0.484 68 F N 3.300 123.180 119.950 -0.116 0.000 2.427 68 F HA 0.378 4.905 4.527 -0.001 0.000 0.346 68 F C 1.167 176.913 175.800 -0.090 0.000 1.120 68 F CA -0.809 57.105 58.000 -0.143 0.000 1.033 68 F CB 1.415 40.320 39.000 -0.159 0.000 1.126 68 F HN 0.389 nan 8.300 nan 0.000 0.462 69 V N -1.061 118.886 119.914 0.056 0.000 3.379 69 V HA 0.213 4.333 4.120 -0.000 0.000 0.249 69 V C 0.469 176.592 176.094 0.049 0.000 1.184 69 V CA -0.288 62.035 62.300 0.038 0.000 1.106 69 V CB 0.183 32.006 31.823 -0.000 0.000 0.826 69 V HN 0.753 nan 8.190 nan 0.000 0.465 70 C N 1.528 120.864 119.300 0.060 0.000 2.889 70 C HA 0.781 5.241 4.460 -0.000 0.000 0.307 70 C C 0.737 175.787 174.990 0.101 0.000 1.251 70 C CA 0.456 59.512 59.018 0.064 0.000 1.593 70 C CB 1.537 29.305 27.740 0.047 0.000 2.104 70 C HN 0.697 nan 8.230 nan 0.000 0.476 71 T N 1.772 116.385 114.554 0.098 0.000 2.788 71 T HA 0.770 5.120 4.350 -0.000 0.000 0.280 71 T C -0.152 174.643 174.700 0.157 0.000 0.984 71 T CA -0.008 62.173 62.100 0.136 0.000 0.972 71 T CB 1.299 70.227 68.868 0.100 0.000 1.039 71 T HN 1.778 nan 8.240 nan 0.000 0.530 72 A N 0.057 122.994 122.820 0.196 0.000 2.606 72 A HA 0.795 5.115 4.320 -0.000 0.000 0.293 72 A C -0.380 177.282 177.584 0.129 0.000 1.082 72 A CA -0.762 51.377 52.037 0.170 0.000 0.685 72 A CB 1.760 20.905 19.000 0.242 0.000 1.284 72 A HN 0.985 nan 8.150 nan 0.000 0.408 73 S N -1.152 114.588 115.700 0.067 0.000 2.671 73 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 73 S C -0.994 173.618 174.600 0.019 0.000 1.165 73 S CA -0.498 57.725 58.200 0.038 0.000 0.822 73 S CB 0.598 63.758 63.200 -0.067 0.000 1.150 73 S HN 1.575 nan 8.310 nan 0.000 0.479 74 Y N 1.493 121.831 120.300 0.064 0.000 2.788 74 Y HA 0.233 4.783 4.550 -0.000 0.000 0.341 74 Y C 0.821 176.763 175.900 0.070 0.000 1.258 74 Y CA 0.625 58.776 58.100 0.086 0.000 1.503 74 Y CB -0.103 38.447 38.460 0.150 0.000 1.325 74 Y HN 0.802 nan 8.280 nan 0.000 0.614 75 D N -1.559 118.941 120.400 0.166 0.000 2.078 75 D HA -0.215 4.424 4.640 -0.000 0.000 0.169 75 D C -0.763 175.537 176.300 -0.000 0.000 1.364 75 D CA 1.598 55.635 54.000 0.062 0.000 1.286 75 D CB -1.293 39.521 40.800 0.024 0.000 1.274 75 D HN 0.746 nan 8.370 nan 0.000 0.522 76 D N 0.913 121.301 120.400 -0.020 0.000 2.372 76 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 76 D C 0.438 176.712 176.300 -0.044 0.000 1.121 76 D CA -0.013 53.971 54.000 -0.027 0.000 0.898 76 D CB 1.376 42.168 40.800 -0.013 0.000 1.202 76 D HN -0.085 nan 8.370 nan 0.000 0.428 77 V N 2.387 122.272 119.914 -0.049 0.000 2.459 77 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 77 V C 0.167 176.217 176.094 -0.073 0.000 1.029 77 V CA -0.726 61.528 62.300 -0.077 0.000 0.874 77 V CB 1.447 33.233 31.823 -0.061 0.000 0.985 77 V HN 0.285 nan 8.190 nan 0.000 0.438 78 L N 3.704 124.855 121.223 -0.119 0.000 2.331 78 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 78 L C 0.079 176.908 176.870 -0.070 0.000 1.022 78 L CA -0.367 54.426 54.840 -0.079 0.000 0.812 78 L CB 2.022 44.017 42.059 -0.106 0.000 1.257 78 L HN 0.509 nan 8.230 nan 0.000 0.435 79 T N 3.519 118.056 114.554 -0.029 0.000 2.770 79 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 79 T C -0.196 174.505 174.700 0.001 0.000 0.988 79 T CA -0.241 61.848 62.100 -0.019 0.000 0.957 79 T CB 0.800 69.662 68.868 -0.010 0.000 0.930 79 T HN 0.258 nan 8.240 nan 0.000 0.443 80 I N 2.875 123.450 120.570 0.009 0.000 2.362 80 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 80 I C 0.205 176.355 176.117 0.056 0.000 0.994 80 I CA -0.756 60.568 61.300 0.040 0.000 1.158 80 I CB 1.716 39.746 38.000 0.050 0.000 1.315 80 I HN 0.464 nan 8.210 nan 0.000 0.451 81 E N 4.161 124.398 120.200 0.061 0.000 2.133 81 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 81 E C -1.217 175.418 176.600 0.059 0.000 0.930 81 E CA -0.283 56.148 56.400 0.052 0.000 0.770 81 E CB 1.450 31.163 29.700 0.022 0.000 1.104 81 E HN 0.528 nan 8.360 nan 0.000 0.403 82 T N 3.024 117.613 114.554 0.059 0.000 2.876 82 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 82 T C -0.965 173.642 174.700 -0.155 0.000 1.014 82 T CA -0.654 61.402 62.100 -0.073 0.000 0.986 82 T CB 0.515 69.401 68.868 0.031 0.000 1.021 82 T HN 0.710 nan 8.240 nan 0.000 0.458 83 C N 1.312 120.377 119.300 -0.392 0.000 3.318 83 C HA 0.756 5.216 4.460 -0.000 0.000 0.322 83 C C -1.239 173.402 174.990 -0.580 0.000 1.398 83 C CA -1.181 57.617 59.018 -0.367 0.000 1.339 83 C CB 0.375 28.058 27.740 -0.093 0.000 1.668 83 C HN 0.704 nan 8.230 nan 0.000 0.462 84 I N 2.838 123.132 120.570 -0.459 0.000 2.312 84 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 84 I C 1.203 177.152 176.117 -0.280 0.000 1.031 84 I CA 0.337 61.354 61.300 -0.472 0.000 1.293 84 I CB 0.964 38.597 38.000 -0.612 0.000 1.403 84 I HN 0.901 nan 8.210 nan 0.000 0.484 85 K N 5.869 126.117 120.400 -0.254 0.000 2.044 85 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 85 K C 0.276 176.816 176.600 -0.099 0.000 1.049 85 K CA 1.100 57.300 56.287 -0.145 0.000 0.945 85 K CB 0.663 33.085 32.500 -0.130 0.000 0.724 85 K HN 0.798 nan 8.250 nan 0.000 0.440 86 E N -1.443 118.668 120.200 -0.149 0.000 2.352 86 E HA 0.179 4.529 4.350 -0.000 0.000 0.280 86 E C -1.706 174.856 176.600 -0.063 0.000 0.930 86 E CA -0.922 55.450 56.400 -0.047 0.000 0.765 86 E CB 0.469 30.182 29.700 0.020 0.000 1.219 86 E HN -0.034 nan 8.360 nan 0.000 0.434 87 W N 2.004 123.388 121.300 0.140 0.000 2.478 87 W HA 0.519 5.179 4.660 -0.000 0.000 0.318 87 W C 0.507 177.108 176.519 0.137 0.000 1.062 87 W CA -0.507 56.951 57.345 0.187 0.000 1.210 87 W CB 1.735 31.295 29.460 0.167 0.000 1.325 87 W HN 0.480 nan 8.180 nan 0.000 0.496 88 R N 1.222 121.940 120.500 0.363 0.000 3.107 88 R HA 0.421 4.761 4.340 -0.000 0.000 0.220 88 R C 1.943 178.384 176.300 0.235 0.000 1.602 88 R CA -0.786 55.449 56.100 0.226 0.000 1.005 88 R CB 0.324 30.706 30.300 0.136 0.000 2.057 88 R HN 0.315 nan 8.270 nan 0.000 0.531 89 R N 1.058 121.656 120.500 0.163 0.000 2.066 89 R HA 0.038 4.377 4.340 -0.000 0.000 0.224 89 R C 0.204 176.607 176.300 0.171 0.000 1.122 89 R CA 1.547 57.733 56.100 0.143 0.000 0.974 89 R CB -0.230 30.124 30.300 0.090 0.000 0.871 89 R HN 0.403 nan 8.270 nan 0.000 0.435 90 K N 0.926 121.431 120.400 0.175 0.000 2.619 90 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 90 K C -0.418 176.317 176.600 0.225 0.000 1.090 90 K CA 0.054 56.459 56.287 0.197 0.000 1.063 90 K CB 1.109 33.683 32.500 0.123 0.000 0.810 90 K HN 0.311 nan 8.250 nan 0.000 0.506 91 S N 0.316 116.164 115.700 0.247 0.000 2.565 91 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 91 S C -1.258 173.469 174.600 0.211 0.000 1.153 91 S CA -0.973 57.303 58.200 0.128 0.000 0.835 91 S CB 1.038 64.221 63.200 -0.029 0.000 1.122 91 S HN 0.194 nan 8.310 nan 0.000 0.462 92 F N -0.606 119.364 119.950 0.034 0.000 2.629 92 F HA 0.873 5.400 4.527 -0.000 0.000 0.316 92 F C -1.333 174.362 175.800 -0.175 0.000 1.081 92 F CA -1.381 56.551 58.000 -0.112 0.000 0.954 92 F CB 1.132 39.918 39.000 -0.357 0.000 1.337 92 F HN 0.401 nan 8.300 nan 0.000 0.474 93 V N 2.132 121.990 119.914 -0.093 0.000 2.333 93 V HA 0.331 4.451 4.120 -0.000 0.000 0.274 93 V C -0.463 175.540 176.094 -0.151 0.000 1.028 93 V CA -0.384 61.827 62.300 -0.149 0.000 0.851 93 V CB 0.893 32.644 31.823 -0.121 0.000 1.000 93 V HN 0.824 nan 8.190 nan 0.000 0.456 94 Q N 4.192 123.893 119.800 -0.165 0.000 2.303 94 Q HA 0.463 4.803 4.340 -0.000 0.000 0.257 94 Q C -0.149 175.596 176.000 -0.425 0.000 0.941 94 Q CA -0.492 55.131 55.803 -0.300 0.000 0.931 94 Q CB 1.343 29.944 28.738 -0.229 0.000 1.215 94 Q HN 0.703 nan 8.270 nan 0.000 0.437 95 R N 3.236 123.445 120.500 -0.486 0.000 2.346 95 R HA 0.327 4.667 4.340 -0.000 0.000 0.311 95 R C -1.234 174.779 176.300 -0.478 0.000 0.983 95 R CA -0.365 55.504 56.100 -0.384 0.000 0.880 95 R CB 0.757 30.923 30.300 -0.222 0.000 1.100 95 R HN 0.649 nan 8.270 nan 0.000 0.453 96 H N 1.645 120.650 119.070 -0.107 0.000 2.667 96 H HA 0.253 4.808 4.556 -0.000 0.000 0.353 96 H C -1.114 174.160 175.328 -0.090 0.000 1.072 96 H CA -0.710 55.285 56.048 -0.088 0.000 1.214 96 H CB 2.330 32.053 29.762 -0.065 0.000 1.600 96 H HN 0.449 nan 8.280 nan 0.000 0.527 97 S N 2.651 118.377 115.700 0.043 0.000 2.530 97 S HA 0.405 4.875 4.470 -0.000 0.000 0.322 97 S C -0.533 174.070 174.600 0.005 0.000 1.085 97 S CA -0.609 57.586 58.200 -0.007 0.000 1.096 97 S CB 0.454 63.641 63.200 -0.022 0.000 0.988 97 S HN 0.341 nan 8.310 nan 0.000 0.466 98 V N 5.208 125.108 119.914 -0.022 0.000 2.398 98 V HA 0.609 4.728 4.120 -0.000 0.000 0.286 98 V C 0.022 176.114 176.094 -0.004 0.000 1.026 98 V CA -0.632 61.667 62.300 -0.001 0.000 0.868 98 V CB 1.581 33.406 31.823 0.004 0.000 0.982 98 V HN 0.941 nan 8.190 nan 0.000 0.443 99 S N 5.186 120.892 115.700 0.010 0.000 2.503 99 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 99 S C -0.548 174.064 174.600 0.021 0.000 1.087 99 S CA -0.942 57.264 58.200 0.010 0.000 1.042 99 S CB 2.021 65.222 63.200 0.001 0.000 1.043 99 S HN 0.808 nan 8.310 nan 0.000 0.489 100 R N 1.185 121.701 120.500 0.028 0.000 2.393 100 R HA 0.482 4.822 4.340 -0.000 0.000 0.310 100 R C -1.414 174.894 176.300 0.012 0.000 0.968 100 R CA -0.279 55.840 56.100 0.031 0.000 0.867 100 R CB 1.112 31.447 30.300 0.058 0.000 1.124 100 R HN 0.684 nan 8.270 nan 0.000 0.450 101 T N 4.340 118.894 114.554 0.000 0.000 2.893 101 T HA 0.148 4.498 4.350 -0.000 0.000 0.324 101 T C 0.109 174.804 174.700 -0.009 0.000 1.082 101 T CA -0.475 61.621 62.100 -0.006 0.000 0.983 101 T CB 1.136 69.998 68.868 -0.011 0.000 1.005 101 T HN 0.745 nan 8.240 nan 0.000 0.475 102 T N 2.251 116.800 114.554 -0.008 0.000 2.788 102 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 102 T C -2.628 172.061 174.700 -0.018 0.000 1.007 102 T CA -1.856 60.235 62.100 -0.015 0.000 1.005 102 T CB 0.139 68.999 68.868 -0.015 0.000 1.012 102 T HN 0.089 nan 8.240 nan 0.000 0.530 103 P HA 0.314 nan 4.420 nan 0.000 0.268 103 P C 0.910 178.201 177.300 -0.015 0.000 1.204 103 P CA 0.947 64.034 63.100 -0.021 0.000 0.768 103 P CB 0.368 32.050 31.700 -0.029 0.000 0.842 104 G N 2.613 111.406 108.800 -0.011 0.000 2.131 104 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.223 104 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.223 104 G C 0.784 175.680 174.900 -0.007 0.000 0.990 104 G CA 0.339 45.434 45.100 -0.008 0.000 0.671 104 G HN 0.937 nan 8.290 nan 0.000 0.521 105 G N -0.370 108.425 108.800 -0.008 0.000 2.296 105 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.282 105 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.282 105 G C 0.252 175.149 174.900 -0.005 0.000 1.014 105 G CA 1.476 46.572 45.100 -0.007 0.000 0.812 105 G HN 1.628 nan 8.290 nan 0.000 0.508 106 D N -0.702 119.695 120.400 -0.005 0.000 2.382 106 D HA 0.449 5.089 4.640 -0.000 0.000 0.245 106 D C 0.476 176.776 176.300 -0.001 0.000 1.120 106 D CA 0.491 54.490 54.000 -0.002 0.000 0.890 106 D CB 1.280 42.080 40.800 -0.001 0.000 1.201 106 D HN 0.842 nan 8.370 nan 0.000 0.433 107 V N 1.332 121.246 119.914 0.000 0.000 2.524 107 V HA 0.496 4.616 4.120 -0.000 0.000 0.297 107 V C -1.236 174.860 176.094 0.003 0.000 1.035 107 V CA -0.574 61.727 62.300 0.001 0.000 0.867 107 V CB 1.292 33.115 31.823 -0.001 0.000 1.004 107 V HN 0.635 nan 8.190 nan 0.000 0.426 108 Q N 3.421 123.225 119.800 0.007 0.000 2.394 108 Q HA 0.590 4.929 4.340 -0.000 0.000 0.273 108 Q C -1.053 174.952 176.000 0.007 0.000 1.089 108 Q CA -1.057 54.751 55.803 0.008 0.000 0.812 108 Q CB 2.938 31.684 28.738 0.014 0.000 1.353 108 Q HN 0.979 nan 8.270 nan 0.000 0.438 109 L N 2.279 123.501 121.223 -0.001 0.000 2.410 109 L HA 0.100 4.439 4.340 -0.000 0.000 0.273 109 L C -0.117 176.747 176.870 -0.010 0.000 1.144 109 L CA 0.453 55.287 54.840 -0.011 0.000 0.863 109 L CB 0.840 42.886 42.059 -0.022 0.000 1.140 109 L HN 0.619 nan 8.230 nan 0.000 0.463 110 V N 5.477 125.382 119.914 -0.015 0.000 2.795 110 V HA 0.253 4.373 4.120 -0.000 0.000 0.243 110 V C 0.655 176.690 176.094 -0.098 0.000 1.069 110 V CA 1.103 63.395 62.300 -0.014 0.000 1.089 110 V CB 0.214 32.061 31.823 0.040 0.000 0.756 110 V HN 0.878 nan 8.190 nan 0.000 0.471 111 M N -0.537 118.967 119.600 -0.160 0.000 2.643 111 M HA 0.463 4.943 4.480 -0.000 0.000 0.276 111 M C -2.156 173.998 176.300 -0.243 0.000 1.200 111 M CA -0.608 54.510 55.300 -0.303 0.000 0.863 111 M CB 2.253 34.526 32.600 -0.546 0.000 1.711 111 M HN -0.083 nan 8.290 nan 0.000 0.492 112 R N 1.588 121.910 120.500 -0.296 0.000 2.673 112 R HA 0.906 5.246 4.340 -0.000 0.000 0.281 112 R C -1.673 174.489 176.300 -0.229 0.000 0.991 112 R CA -0.577 55.406 56.100 -0.195 0.000 0.896 112 R CB 2.349 32.562 30.300 -0.144 0.000 1.201 112 R HN 0.830 nan 8.270 nan 0.000 0.457 113 A N 1.985 124.731 122.820 -0.124 0.000 2.547 113 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 113 A C -1.712 175.856 177.584 -0.025 0.000 1.056 113 A CA -0.796 51.187 52.037 -0.090 0.000 0.688 113 A CB 1.798 20.761 19.000 -0.062 0.000 1.282 113 A HN 0.517 nan 8.150 nan 0.000 0.400 114 D N 1.596 121.970 120.400 -0.042 0.000 2.408 114 D HA 0.465 5.105 4.640 -0.000 0.000 0.243 114 D C -0.778 175.499 176.300 -0.039 0.000 1.075 114 D CA 0.168 54.130 54.000 -0.064 0.000 0.832 114 D CB 1.652 42.404 40.800 -0.080 0.000 1.162 114 D HN 0.533 nan 8.370 nan 0.000 0.515 115 E N 1.958 122.130 120.200 -0.046 0.000 2.165 115 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 115 E C -0.143 176.372 176.600 -0.143 0.000 0.889 115 E CA -0.598 55.778 56.400 -0.040 0.000 0.756 115 E CB 2.237 31.973 29.700 0.059 0.000 1.131 115 E HN 0.329 nan 8.360 nan 0.000 0.411 116 I N 4.035 124.505 120.570 -0.167 0.000 2.304 116 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 116 I C 0.358 176.265 176.117 -0.349 0.000 1.018 116 I CA -0.110 61.034 61.300 -0.260 0.000 1.260 116 I CB 0.525 38.416 38.000 -0.182 0.000 1.390 116 I HN 0.312 nan 8.210 nan 0.000 0.475 117 R N 4.738 124.835 120.500 -0.671 0.000 2.930 117 R HA 0.855 5.195 4.340 -0.000 0.000 0.257 117 R C -1.188 174.586 176.300 -0.877 0.000 1.107 117 R CA -0.867 54.806 56.100 -0.712 0.000 0.999 117 R CB 2.709 32.560 30.300 -0.748 0.000 1.209 117 R HN 0.456 nan 8.270 nan 0.000 0.486 118 V N -1.650 117.978 119.914 -0.477 0.000 3.049 118 V HA 0.584 4.704 4.120 -0.000 0.000 0.309 118 V C -0.992 175.015 176.094 -0.144 0.000 1.148 118 V CA -1.096 61.084 62.300 -0.200 0.000 0.990 118 V CB 1.698 33.480 31.823 -0.069 0.000 1.039 118 V HN 0.497 nan 8.190 nan 0.000 0.430 119 F N 2.110 122.163 119.950 0.173 0.000 2.443 119 F HA 0.804 5.331 4.527 -0.000 0.000 0.353 119 F C 0.850 176.652 175.800 0.003 0.000 1.101 119 F CA 1.055 59.108 58.000 0.088 0.000 1.226 119 F CB 1.411 40.497 39.000 0.144 0.000 1.140 119 F HN 1.055 nan 8.300 nan 0.000 0.557 120 A N 4.868 127.739 122.820 0.085 0.000 2.566 120 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 120 A C -0.992 176.595 177.584 0.006 0.000 1.112 120 A CA -0.859 51.194 52.037 0.028 0.000 0.707 120 A CB 1.754 20.732 19.000 -0.037 0.000 1.302 120 A HN 0.675 nan 8.150 nan 0.000 0.409 121 M N 0.095 119.699 119.600 0.007 0.000 2.631 121 M HA 0.363 4.843 4.480 -0.000 0.000 0.288 121 M C -0.971 175.327 176.300 -0.003 0.000 1.260 121 M CA -0.650 54.651 55.300 0.002 0.000 0.842 121 M CB 2.000 34.609 32.600 0.015 0.000 1.743 121 M HN 0.760 nan 8.290 nan 0.000 0.461 122 N N 1.754 120.453 118.700 -0.001 0.000 2.405 122 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 122 N C -1.268 174.243 175.510 0.002 0.000 1.152 122 N CA 0.108 53.157 53.050 -0.001 0.000 0.948 122 N CB 0.435 38.923 38.487 0.002 0.000 1.111 122 N HN 0.483 nan 8.380 nan 0.000 0.485 123 D N 3.475 123.875 120.400 0.000 0.000 2.493 123 D HA 0.318 4.958 4.640 -0.000 0.000 0.235 123 D C 1.179 177.479 176.300 0.001 0.000 1.117 123 D CA -0.165 53.836 54.000 0.002 0.000 0.930 123 D CB -0.113 40.688 40.800 0.002 0.000 1.010 123 D HN 0.632 nan 8.370 nan 0.000 0.514 124 G N 4.661 113.462 108.800 0.002 0.000 3.024 124 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.339 124 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.339 124 G C 1.047 175.948 174.900 0.001 0.000 1.200 124 G CA 1.058 46.159 45.100 0.002 0.000 0.968 124 G HN 0.536 nan 8.290 nan 0.000 0.593 125 E N 1.971 122.171 120.200 0.000 0.000 2.016 125 E HA 0.250 4.600 4.350 -0.000 0.000 0.190 125 E C 1.738 178.337 176.600 -0.002 0.000 0.985 125 E CA 1.778 58.177 56.400 -0.001 0.000 0.802 125 E CB -0.228 29.471 29.700 -0.001 0.000 0.762 125 E HN 0.976 nan 8.360 nan 0.000 0.448 126 R N -0.459 120.039 120.500 -0.004 0.000 3.029 126 R HA 0.624 4.964 4.340 -0.000 0.000 0.239 126 R C -0.886 175.409 176.300 -0.007 0.000 1.351 126 R CA -0.975 55.122 56.100 -0.006 0.000 1.052 126 R CB 0.029 30.324 30.300 -0.008 0.000 1.354 126 R HN -0.147 nan 8.270 nan 0.000 0.499 127 L N 1.178 122.394 121.223 -0.011 0.000 2.417 127 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 127 L C 0.226 177.090 176.870 -0.009 0.000 1.158 127 L CA 0.139 54.970 54.840 -0.014 0.000 0.819 127 L CB 0.466 42.511 42.059 -0.025 0.000 1.112 127 L HN 0.687 nan 8.230 nan 0.000 0.458 128 R N 1.823 122.321 120.500 -0.003 0.000 2.686 128 R HA 0.912 5.252 4.340 -0.000 0.000 0.283 128 R C -1.057 175.254 176.300 0.018 0.000 0.978 128 R CA -0.836 55.267 56.100 0.005 0.000 0.897 128 R CB 1.443 31.748 30.300 0.008 0.000 1.192 128 R HN 0.582 nan 8.270 nan 0.000 0.457 129 A N 4.057 126.892 122.820 0.025 0.000 2.304 129 A HA 0.671 4.991 4.320 -0.000 0.000 0.271 129 A C 0.195 177.823 177.584 0.074 0.000 1.091 129 A CA -0.788 51.282 52.037 0.055 0.000 0.812 129 A CB 0.299 19.327 19.000 0.047 0.000 1.056 129 A HN 0.876 nan 8.150 nan 0.000 0.489 130 I N -2.217 118.426 120.570 0.122 0.000 3.095 130 I HA 0.531 4.701 4.170 -0.000 0.000 0.310 130 I C -0.394 175.808 176.117 0.141 0.000 1.196 130 I CA -0.877 60.483 61.300 0.100 0.000 0.985 130 I CB 1.733 39.777 38.000 0.074 0.000 1.250 130 I HN 0.597 nan 8.210 nan 0.000 0.446 131 E N 1.958 122.206 120.200 0.080 0.000 2.413 131 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 131 E C -0.732 175.901 176.600 0.055 0.000 1.015 131 E CA -0.191 56.255 56.400 0.077 0.000 0.916 131 E CB 1.538 31.243 29.700 0.008 0.000 0.947 131 E HN 0.421 nan 8.360 nan 0.000 0.440 132 V N 6.446 126.434 119.914 0.123 0.000 2.485 132 V HA 0.025 4.145 4.120 -0.000 0.000 0.287 132 V C -1.915 174.040 176.094 -0.233 0.000 1.022 132 V CA -1.229 61.088 62.300 0.029 0.000 1.067 132 V CB 0.185 32.229 31.823 0.368 0.000 0.967 132 V HN 0.584 nan 8.190 nan 0.000 0.479 133 P HA 0.066 nan 4.420 nan 0.000 0.265 133 P C 0.640 177.667 177.300 -0.455 0.000 1.193 133 P CA 0.097 62.847 63.100 -0.583 0.000 0.765 133 P CB 0.743 31.845 31.700 -0.998 0.000 0.823 134 A N 3.461 126.086 122.820 -0.325 0.000 2.024 134 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 134 A C 1.411 178.871 177.584 -0.205 0.000 1.164 134 A CA 2.046 53.940 52.037 -0.239 0.000 0.643 134 A CB -1.156 17.739 19.000 -0.176 0.000 0.806 134 A HN 0.621 nan 8.150 nan 0.000 0.451 135 D N -1.816 118.440 120.400 -0.240 0.000 2.277 135 D HA -0.108 4.531 4.640 -0.000 0.000 0.208 135 D C 1.364 177.733 176.300 0.115 0.000 0.962 135 D CA 0.624 54.580 54.000 -0.074 0.000 0.865 135 D CB -0.370 40.415 40.800 -0.024 0.000 0.939 135 D HN 0.478 nan 8.370 nan 0.000 0.510 136 Y N 0.996 121.207 120.300 -0.148 0.000 2.163 136 Y HA 0.056 4.606 4.550 -0.000 0.000 0.288 136 Y C 2.294 178.130 175.900 -0.107 0.000 1.136 136 Y CA -0.291 57.751 58.100 -0.096 0.000 1.147 136 Y CB -0.820 37.511 38.460 -0.214 0.000 0.987 136 Y HN 0.041 nan 8.280 nan 0.000 0.509 137 I N -0.027 120.436 120.570 -0.178 0.000 2.286 137 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 137 I C 2.368 178.361 176.117 -0.207 0.000 1.115 137 I CA 1.479 62.473 61.300 -0.510 0.000 1.392 137 I CB -0.378 37.193 38.000 -0.715 0.000 1.065 137 I HN 0.284 nan 8.210 nan 0.000 0.418 138 E N 1.300 121.435 120.200 -0.109 0.000 2.012 138 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 138 E C 2.390 179.000 176.600 0.016 0.000 1.007 138 E CA 1.367 57.740 56.400 -0.046 0.000 0.816 138 E CB -0.062 29.619 29.700 -0.032 0.000 0.762 138 E HN 0.368 nan 8.360 nan 0.000 0.451 139 L N 0.639 121.899 121.223 0.062 0.000 2.021 139 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 139 L C 1.638 178.563 176.870 0.091 0.000 1.074 139 L CA 0.604 55.491 54.840 0.078 0.000 0.760 139 L CB -0.503 41.621 42.059 0.109 0.000 0.889 139 L HN 0.332 nan 8.230 nan 0.000 0.433 140 C N 0.000 119.413 119.300 0.188 0.000 2.653 140 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 140 C CA 0.000 59.190 59.018 0.287 0.000 1.963 140 C CB 0.000 28.137 27.740 0.662 0.000 2.134 140 C HN 0.000 nan 8.230 nan 0.000 0.568