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 3fvv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTRRLALFDL DHTLLPLDSD YQWADFLART GRAGDPAEAR RRNDDLMERY DATA SEQUENCE NRGELTAEQA AEFMLGLLAA HSPVELAAWH EEFMRDVIRP SLTVQAVDVV DATA SEQUENCE RGHLAAGDLC ALVTATNSFV TAPIARAFGV QHLIATDPEY RDGRYTGRIE DATA SEQUENCE GTPSFREGKV VRVNQWLAGM GLALGDFAES YFYSDSVNDV PLLEAVTRPI DATA SEQUENCE AANPSPGLRE IAQARGWQVI DLF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 3 T N -1.044 113.520 114.554 0.017 0.000 3.129 3 T HA 0.230 4.582 4.350 0.003 0.000 0.251 3 T C 0.841 175.600 174.700 0.098 0.000 1.117 3 T CA -0.172 61.959 62.100 0.051 0.000 1.034 3 T CB -0.232 68.665 68.868 0.049 0.000 0.968 3 T HN 0.794 nan 8.240 nan 0.000 0.526 4 R N 1.387 121.953 120.500 0.110 0.000 2.698 4 R HA 0.254 4.596 4.340 0.003 0.000 0.266 4 R C -0.167 176.344 176.300 0.352 0.000 1.026 4 R CA 0.042 56.267 56.100 0.209 0.000 1.102 4 R CB 0.435 30.865 30.300 0.217 0.000 0.978 4 R HN 0.408 nan 8.270 nan 0.000 0.436 5 R N 2.220 122.920 120.500 0.332 0.000 2.832 5 R HA 0.417 4.758 4.340 0.003 0.000 0.271 5 R C -1.107 175.225 176.300 0.053 0.000 0.996 5 R CA -1.084 55.190 56.100 0.290 0.000 0.977 5 R CB 1.150 31.640 30.300 0.317 0.000 1.168 5 R HN 0.301 nan 8.270 nan 0.000 0.482 6 L N 0.956 122.001 121.223 -0.296 0.000 2.317 6 L HA 0.675 5.017 4.340 0.003 0.000 0.281 6 L C -1.124 175.626 176.870 -0.199 0.000 1.024 6 L CA -0.193 54.313 54.840 -0.556 0.000 0.810 6 L CB 1.775 43.170 42.059 -1.106 0.000 1.240 6 L HN 0.822 nan 8.230 nan 0.000 0.427 7 A N 6.448 129.142 122.820 -0.211 0.000 2.332 7 A HA 0.726 5.048 4.320 0.003 0.000 0.300 7 A C -1.388 175.890 177.584 -0.509 0.000 1.153 7 A CA -0.480 51.307 52.037 -0.416 0.000 0.764 7 A CB 0.548 19.153 19.000 -0.659 0.000 1.174 7 A HN 0.666 nan 8.150 nan 0.000 0.467 8 L N 2.096 123.012 121.223 -0.510 0.000 2.329 8 L HA 0.665 5.006 4.340 0.003 0.000 0.279 8 L C -1.286 175.348 176.870 -0.393 0.000 1.014 8 L CA -0.446 54.212 54.840 -0.303 0.000 0.814 8 L CB 1.588 43.590 42.059 -0.096 0.000 1.257 8 L HN 0.654 nan 8.230 nan 0.000 0.424 9 F N 0.334 120.386 119.950 0.170 0.000 2.493 9 F HA 0.293 4.821 4.527 0.003 0.000 0.329 9 F C 0.312 176.197 175.800 0.142 0.000 1.126 9 F CA -0.942 57.105 58.000 0.079 0.000 0.937 9 F CB 1.417 40.318 39.000 -0.164 0.000 1.146 9 F HN 0.410 nan 8.300 nan 0.000 0.442 10 D N 1.737 122.304 120.400 0.278 0.000 2.368 10 D HA 0.131 4.773 4.640 0.003 0.000 0.240 10 D C 0.451 176.818 176.300 0.110 0.000 1.169 10 D CA 0.092 54.216 54.000 0.207 0.000 0.906 10 D CB 1.096 41.933 40.800 0.061 0.000 1.187 10 D HN 0.464 nan 8.370 nan 0.000 0.435 11 L N 1.785 123.066 121.223 0.096 0.000 2.416 11 L HA 0.278 4.619 4.340 0.003 0.000 0.188 11 L C -0.136 176.774 176.870 0.067 0.000 1.145 11 L CA 0.724 55.590 54.840 0.044 0.000 0.826 11 L CB -0.244 41.840 42.059 0.041 0.000 1.064 11 L HN 0.373 nan 8.230 nan 0.000 0.490 12 D N 0.884 121.332 120.400 0.080 0.000 2.371 12 D HA 0.112 4.754 4.640 0.003 0.000 0.256 12 D C 0.136 176.484 176.300 0.079 0.000 1.193 12 D CA 0.403 54.406 54.000 0.005 0.000 0.881 12 D CB 0.197 41.018 40.800 0.034 0.000 1.143 12 D HN 0.365 nan 8.370 nan 0.000 0.473 13 H N 0.418 119.598 119.070 0.183 0.000 3.641 13 H HA -0.166 4.392 4.556 0.003 0.000 0.193 13 H C 1.019 176.505 175.328 0.263 0.000 1.013 13 H CA 1.416 57.610 56.048 0.243 0.000 1.212 13 H CB -1.267 28.603 29.762 0.179 0.000 1.089 13 H HN 0.381 nan 8.280 nan 0.000 0.339 14 T N -0.072 114.643 114.554 0.269 0.000 3.156 14 T HA 0.255 4.607 4.350 0.003 0.000 0.236 14 T C 2.305 177.099 174.700 0.157 0.000 0.978 14 T CA 0.623 62.806 62.100 0.140 0.000 1.240 14 T CB 0.260 69.168 68.868 0.066 0.000 0.951 14 T HN 0.099 nan 8.240 nan 0.000 0.420 15 L N 0.340 121.634 121.223 0.118 0.000 2.477 15 L HA 0.391 4.732 4.340 0.003 0.000 0.220 15 L C -0.073 176.992 176.870 0.326 0.000 1.106 15 L CA 0.454 55.342 54.840 0.079 0.000 0.851 15 L CB 0.135 41.963 42.059 -0.386 0.000 0.994 15 L HN 0.108 nan 8.230 nan 0.000 0.462 16 L N 0.373 121.747 121.223 0.251 0.000 2.381 16 L HA 0.367 4.709 4.340 0.003 0.000 0.268 16 L C -2.088 174.687 176.870 -0.159 0.000 0.997 16 L CA -1.583 53.268 54.840 0.019 0.000 0.818 16 L CB 2.188 44.236 42.059 -0.017 0.000 1.310 16 L HN -0.286 nan 8.230 nan 0.000 0.416 17 P HA 0.135 nan 4.420 nan 0.000 0.243 17 P C -1.101 176.093 177.300 -0.177 0.000 1.668 17 P CA 0.080 62.831 63.100 -0.582 0.000 0.898 17 P CB -0.178 30.973 31.700 -0.916 0.000 1.637 18 L N -4.100 116.984 121.223 -0.232 0.000 2.765 18 L HA 0.723 5.064 4.340 0.003 0.000 0.263 18 L C -1.158 175.408 176.870 -0.507 0.000 1.068 18 L CA -1.209 53.502 54.840 -0.215 0.000 0.903 18 L CB 0.410 42.430 42.059 -0.065 0.000 1.512 18 L HN -0.386 nan 8.230 nan 0.000 0.404 19 D N -0.224 120.031 120.400 -0.241 0.000 2.412 19 D HA 0.387 5.029 4.640 0.003 0.000 0.224 19 D C 0.980 177.362 176.300 0.136 0.000 1.093 19 D CA 0.399 54.361 54.000 -0.063 0.000 0.850 19 D CB 1.588 42.509 40.800 0.201 0.000 1.046 19 D HN 0.770 nan 8.370 nan 0.000 0.507 20 S N 2.650 118.422 115.700 0.120 0.000 2.423 20 S HA -0.185 4.287 4.470 0.003 0.000 0.231 20 S C 1.448 176.232 174.600 0.307 0.000 1.014 20 S CA 0.753 59.099 58.200 0.243 0.000 0.965 20 S CB -0.006 63.302 63.200 0.180 0.000 0.785 20 S HN 0.450 nan 8.310 nan 0.000 0.495 21 D N 0.668 121.211 120.400 0.240 0.000 2.077 21 D HA -0.104 4.538 4.640 0.003 0.000 0.196 21 D C 1.741 178.209 176.300 0.279 0.000 0.986 21 D CA 1.249 55.393 54.000 0.240 0.000 0.829 21 D CB -0.602 40.307 40.800 0.181 0.000 0.983 21 D HN 0.479 nan 8.370 nan 0.000 0.453 22 Y N 1.122 121.532 120.300 0.183 0.000 2.165 22 Y HA -0.203 4.348 4.550 0.003 0.000 0.286 22 Y C 2.244 178.260 175.900 0.195 0.000 1.155 22 Y CA 1.737 59.938 58.100 0.168 0.000 1.164 22 Y CB -0.186 38.360 38.460 0.144 0.000 0.978 22 Y HN -0.004 nan 8.280 nan 0.000 0.513 23 Q N -0.422 119.535 119.800 0.261 0.000 2.124 23 Q HA -0.268 4.073 4.340 0.003 0.000 0.202 23 Q C 2.226 178.378 176.000 0.253 0.000 0.977 23 Q CA 1.739 57.710 55.803 0.280 0.000 0.850 23 Q CB -1.116 27.874 28.738 0.419 0.000 0.901 23 Q HN 0.784 nan 8.270 nan 0.000 0.429 24 W N 1.072 122.309 121.300 -0.106 0.000 2.355 24 W HA -0.181 4.481 4.660 0.003 0.000 0.309 24 W C 1.950 178.337 176.519 -0.220 0.000 1.206 24 W CA 1.707 58.715 57.345 -0.561 0.000 1.284 24 W CB -0.099 28.994 29.460 -0.612 0.000 1.145 24 W HN 0.138 nan 8.180 nan 0.000 0.502 25 A N 0.572 123.255 122.820 -0.227 0.000 1.883 25 A HA -0.319 4.002 4.320 0.003 0.000 0.217 25 A C 1.643 179.023 177.584 -0.340 0.000 1.186 25 A CA 2.458 54.313 52.037 -0.303 0.000 0.624 25 A CB -1.342 17.579 19.000 -0.131 0.000 0.822 25 A HN 0.404 nan 8.150 nan 0.000 0.444 26 D N -1.678 118.483 120.400 -0.399 0.000 2.144 26 D HA -0.136 4.506 4.640 0.003 0.000 0.200 26 D C 1.617 177.821 176.300 -0.160 0.000 0.978 26 D CA 1.282 55.089 54.000 -0.322 0.000 0.833 26 D CB -0.246 40.328 40.800 -0.376 0.000 0.961 26 D HN 0.424 nan 8.370 nan 0.000 0.470 27 F N 0.640 120.446 119.950 -0.240 0.000 2.102 27 F HA -0.076 4.453 4.527 0.003 0.000 0.298 27 F C 1.801 177.396 175.800 -0.342 0.000 1.105 27 F CA 1.241 59.128 58.000 -0.188 0.000 1.239 27 F CB -0.204 38.767 39.000 -0.049 0.000 0.991 27 F HN -0.033 nan 8.300 nan 0.000 0.474 28 L N 0.137 121.060 121.223 -0.500 0.000 2.046 28 L HA -0.164 4.178 4.340 0.003 0.000 0.208 28 L C 2.873 179.453 176.870 -0.484 0.000 1.077 28 L CA 1.043 55.502 54.840 -0.635 0.000 0.747 28 L CB -1.314 40.363 42.059 -0.636 0.000 0.896 28 L HN 0.287 nan 8.230 nan 0.000 0.432 29 A N 0.133 122.745 122.820 -0.346 0.000 1.851 29 A HA -0.240 4.082 4.320 0.003 0.000 0.216 29 A C 2.416 179.848 177.584 -0.252 0.000 1.195 29 A CA 1.661 53.554 52.037 -0.240 0.000 0.622 29 A CB -0.633 18.270 19.000 -0.162 0.000 0.831 29 A HN 0.270 nan 8.150 nan 0.000 0.444 30 R N -1.467 118.877 120.500 -0.261 0.000 2.139 30 R HA -0.112 4.229 4.340 0.003 0.000 0.243 30 R C 1.000 177.116 176.300 -0.306 0.000 1.145 30 R CA 1.633 57.591 56.100 -0.236 0.000 0.976 30 R CB -0.370 29.802 30.300 -0.215 0.000 0.866 30 R HN 0.461 nan 8.270 nan 0.000 0.449 31 T N -0.377 113.897 114.554 -0.467 0.000 3.214 31 T HA 0.195 4.547 4.350 0.003 0.000 0.264 31 T C -0.100 174.303 174.700 -0.496 0.000 1.012 31 T CA -0.111 61.662 62.100 -0.546 0.000 0.901 31 T CB 0.546 68.840 68.868 -0.957 0.000 1.070 31 T HN 0.261 nan 8.240 nan 0.000 0.561 32 G N 0.712 109.284 108.800 -0.379 0.000 2.404 32 G HA2 0.430 4.392 3.960 0.003 0.000 0.316 32 G HA3 0.430 4.392 3.960 0.003 0.000 0.316 32 G C 0.293 174.979 174.900 -0.357 0.000 1.074 32 G CA -0.630 44.268 45.100 -0.337 0.000 0.989 32 G HN 0.350 nan 8.290 nan 0.000 0.430 33 R N 1.756 121.986 120.500 -0.451 0.000 2.543 33 R HA 0.322 4.663 4.340 0.003 0.000 0.323 33 R C 1.262 177.476 176.300 -0.143 0.000 1.002 33 R CA 0.207 56.031 56.100 -0.459 0.000 1.106 33 R CB 1.225 30.891 30.300 -1.056 0.000 1.280 33 R HN 0.473 nan 8.270 nan 0.000 0.549 34 A N 0.242 122.973 122.820 -0.147 0.000 2.616 34 A HA 0.606 4.928 4.320 0.003 0.000 0.294 34 A C 0.535 178.080 177.584 -0.066 0.000 1.091 34 A CA 0.056 52.050 52.037 -0.073 0.000 0.971 34 A CB 0.328 19.253 19.000 -0.126 0.000 1.222 34 A HN 0.334 nan 8.150 nan 0.000 0.521 35 G N 0.099 108.861 108.800 -0.064 0.000 2.500 35 G HA2 0.019 3.981 3.960 0.003 0.000 0.209 35 G HA3 0.019 3.981 3.960 0.003 0.000 0.209 35 G C -0.505 174.354 174.900 -0.068 0.000 1.283 35 G CA -0.154 44.914 45.100 -0.053 0.000 0.960 35 G HN 0.783 nan 8.290 nan 0.000 0.528 36 D N 1.040 121.410 120.400 -0.050 0.000 2.487 36 D HA 0.397 5.039 4.640 0.003 0.000 0.243 36 D C -0.393 175.871 176.300 -0.060 0.000 1.154 36 D CA -0.362 53.607 54.000 -0.052 0.000 0.876 36 D CB 0.973 41.753 40.800 -0.035 0.000 1.161 36 D HN 0.096 nan 8.370 nan 0.000 0.478 37 P HA -0.262 nan 4.420 nan 0.000 0.215 37 P C 0.973 178.240 177.300 -0.054 0.000 1.163 37 P CA 2.262 65.311 63.100 -0.085 0.000 0.894 37 P CB 0.001 31.646 31.700 -0.092 0.000 0.791 38 A N -0.216 122.582 122.820 -0.038 0.000 1.865 38 A HA -0.277 4.045 4.320 0.003 0.000 0.217 38 A C 2.125 179.704 177.584 -0.009 0.000 1.191 38 A CA 2.169 54.194 52.037 -0.019 0.000 0.623 38 A CB -1.381 17.610 19.000 -0.015 0.000 0.826 38 A HN 0.233 nan 8.150 nan 0.000 0.444 39 E N -0.192 120.002 120.200 -0.010 0.000 2.106 39 E HA -0.028 4.324 4.350 0.003 0.000 0.192 39 E C 2.279 178.888 176.600 0.014 0.000 0.984 39 E CA 0.883 57.284 56.400 0.003 0.000 0.806 39 E CB -0.322 29.378 29.700 -0.000 0.000 0.750 39 E HN 0.621 nan 8.360 nan 0.000 0.458 40 A N 1.777 124.595 122.820 -0.004 0.000 1.858 40 A HA -0.232 4.089 4.320 0.003 0.000 0.216 40 A C 2.161 179.756 177.584 0.020 0.000 1.190 40 A CA 1.732 53.770 52.037 0.002 0.000 0.617 40 A CB -0.511 18.457 19.000 -0.053 0.000 0.827 40 A HN 0.107 nan 8.150 nan 0.000 0.443 41 R N -0.640 119.858 120.500 -0.002 0.000 2.096 41 R HA -0.126 4.215 4.340 0.003 0.000 0.235 41 R C 2.453 178.782 176.300 0.050 0.000 1.127 41 R CA 1.516 57.627 56.100 0.019 0.000 0.968 41 R CB -0.301 30.007 30.300 0.014 0.000 0.861 41 R HN 0.557 nan 8.270 nan 0.000 0.440 42 R N 0.361 120.881 120.500 0.035 0.000 2.073 42 R HA -0.120 4.221 4.340 0.003 0.000 0.234 42 R C 2.342 178.661 176.300 0.032 0.000 1.134 42 R CA 1.646 57.766 56.100 0.033 0.000 0.952 42 R CB -0.113 30.200 30.300 0.022 0.000 0.850 42 R HN 0.222 nan 8.270 nan 0.000 0.433 43 R N 0.052 120.580 120.500 0.047 0.000 2.081 43 R HA -0.087 4.255 4.340 0.003 0.000 0.235 43 R C 2.068 178.357 176.300 -0.019 0.000 1.131 43 R CA 1.562 57.695 56.100 0.055 0.000 0.960 43 R CB -0.347 30.045 30.300 0.154 0.000 0.856 43 R HN 0.336 nan 8.270 nan 0.000 0.436 44 N N 0.970 119.709 118.700 0.065 0.000 2.036 44 N HA -0.178 4.564 4.740 0.003 0.000 0.195 44 N C 1.279 176.808 175.510 0.032 0.000 1.037 44 N CA 1.556 54.625 53.050 0.032 0.000 0.855 44 N CB -0.490 38.056 38.487 0.099 0.000 1.033 44 N HN 0.211 nan 8.380 nan 0.000 0.423 45 D N 0.390 120.846 120.400 0.093 0.000 2.117 45 D HA -0.127 4.515 4.640 0.003 0.000 0.198 45 D C 1.495 177.798 176.300 0.005 0.000 0.982 45 D CA 0.872 54.925 54.000 0.088 0.000 0.828 45 D CB -0.531 40.320 40.800 0.084 0.000 0.967 45 D HN 0.312 nan 8.370 nan 0.000 0.464 46 D N 0.062 120.447 120.400 -0.026 0.000 2.144 46 D HA -0.141 4.501 4.640 0.003 0.000 0.199 46 D C 2.108 178.351 176.300 -0.095 0.000 0.984 46 D CA 0.440 54.413 54.000 -0.046 0.000 0.834 46 D CB -0.123 40.655 40.800 -0.036 0.000 0.955 46 D HN 0.061 nan 8.370 nan 0.000 0.465 47 L N -0.126 120.963 121.223 -0.223 0.000 1.970 47 L HA -0.195 4.146 4.340 0.003 0.000 0.212 47 L C 2.248 179.056 176.870 -0.102 0.000 1.071 47 L CA 1.733 56.390 54.840 -0.306 0.000 0.751 47 L CB -0.449 41.123 42.059 -0.812 0.000 0.889 47 L HN 0.096 nan 8.230 nan 0.000 0.432 48 M N -0.706 118.864 119.600 -0.050 0.000 2.108 48 M HA -0.217 4.265 4.480 0.003 0.000 0.261 48 M C 2.159 178.501 176.300 0.069 0.000 1.066 48 M CA 1.764 57.098 55.300 0.056 0.000 1.107 48 M CB -1.323 31.306 32.600 0.049 0.000 1.356 48 M HN 0.385 nan 8.290 nan 0.000 0.406 49 E N 0.047 120.259 120.200 0.019 0.000 2.031 49 E HA -0.189 4.163 4.350 0.003 0.000 0.193 49 E C 2.200 178.806 176.600 0.011 0.000 0.994 49 E CA 1.303 57.708 56.400 0.009 0.000 0.800 49 E CB -0.205 29.493 29.700 -0.004 0.000 0.752 49 E HN 0.439 nan 8.360 nan 0.000 0.447 50 R N -0.292 120.214 120.500 0.010 0.000 2.105 50 R HA -0.189 4.153 4.340 0.003 0.000 0.239 50 R C 2.295 178.616 176.300 0.036 0.000 1.135 50 R CA 1.555 57.664 56.100 0.014 0.000 0.967 50 R CB -0.404 29.902 30.300 0.010 0.000 0.861 50 R HN 0.266 nan 8.270 nan 0.000 0.442 51 Y N 1.832 122.115 120.300 -0.029 0.000 2.133 51 Y HA -0.195 4.356 4.550 0.003 0.000 0.287 51 Y C 1.747 177.651 175.900 0.007 0.000 1.134 51 Y CA 1.565 59.659 58.100 -0.010 0.000 1.133 51 Y CB -0.292 38.158 38.460 -0.017 0.000 0.987 51 Y HN 0.017 nan 8.280 nan 0.000 0.502 52 N N 0.555 119.210 118.700 -0.076 0.000 2.205 52 N HA -0.163 4.579 4.740 0.003 0.000 0.186 52 N C 1.696 177.121 175.510 -0.143 0.000 1.015 52 N CA 1.602 54.573 53.050 -0.130 0.000 0.862 52 N CB -0.365 38.120 38.487 -0.005 0.000 0.986 52 N HN 0.480 nan 8.380 nan 0.000 0.429 53 R N -0.582 119.858 120.500 -0.099 0.000 2.275 53 R HA 0.114 4.456 4.340 0.003 0.000 0.199 53 R C 0.989 177.233 176.300 -0.093 0.000 0.989 53 R CA 0.653 56.708 56.100 -0.075 0.000 1.016 53 R CB 0.218 30.494 30.300 -0.041 0.000 0.918 53 R HN 0.254 nan 8.270 nan 0.000 0.473 54 G N 1.117 109.829 108.800 -0.146 0.000 2.144 54 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 54 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 54 G C 0.417 175.279 174.900 -0.063 0.000 0.988 54 G CA 0.132 45.153 45.100 -0.133 0.000 0.659 54 G HN 0.430 nan 8.290 nan 0.000 0.522 55 E N -0.636 119.541 120.200 -0.038 0.000 2.385 55 E HA 0.338 4.690 4.350 0.003 0.000 0.194 55 E C 0.919 177.539 176.600 0.033 0.000 1.013 55 E CA 0.269 56.669 56.400 0.000 0.000 0.866 55 E CB 0.535 30.236 29.700 0.002 0.000 0.832 55 E HN 0.541 nan 8.360 nan 0.000 0.500 56 L N 0.502 121.764 121.223 0.065 0.000 2.342 56 L HA 0.305 4.647 4.340 0.003 0.000 0.271 56 L C 0.260 177.252 176.870 0.204 0.000 1.008 56 L CA -0.782 54.137 54.840 0.131 0.000 0.818 56 L CB 2.051 44.206 42.059 0.160 0.000 1.296 56 L HN -0.142 nan 8.230 nan 0.000 0.427 57 T N 0.477 115.136 114.554 0.175 0.000 2.813 57 T HA 0.288 4.640 4.350 0.003 0.000 0.297 57 T C 1.207 176.060 174.700 0.254 0.000 1.036 57 T CA 0.302 62.521 62.100 0.198 0.000 1.044 57 T CB 1.377 70.322 68.868 0.128 0.000 0.993 57 T HN 0.704 nan 8.240 nan 0.000 0.535 58 A N 2.059 125.044 122.820 0.274 0.000 1.908 58 A HA -0.085 4.237 4.320 0.003 0.000 0.218 58 A C 2.212 179.738 177.584 -0.096 0.000 1.181 58 A CA 2.101 54.162 52.037 0.040 0.000 0.627 58 A CB -1.011 18.072 19.000 0.138 0.000 0.818 58 A HN 1.006 nan 8.150 nan 0.000 0.445 59 E N -0.288 119.923 120.200 0.018 0.000 2.097 59 E HA -0.298 4.054 4.350 0.003 0.000 0.196 59 E C 2.113 178.721 176.600 0.014 0.000 1.000 59 E CA 1.800 58.209 56.400 0.016 0.000 0.804 59 E CB -0.182 29.551 29.700 0.055 0.000 0.740 59 E HN 0.798 nan 8.360 nan 0.000 0.454 60 Q N -0.463 119.361 119.800 0.040 0.000 2.137 60 Q HA -0.040 4.301 4.340 0.003 0.000 0.198 60 Q C 2.143 178.174 176.000 0.052 0.000 0.960 60 Q CA 1.038 56.877 55.803 0.061 0.000 0.847 60 Q CB -0.021 28.767 28.738 0.083 0.000 0.915 60 Q HN 0.330 nan 8.270 nan 0.000 0.448 61 A N 1.123 123.926 122.820 -0.028 0.000 1.877 61 A HA -0.130 4.192 4.320 0.003 0.000 0.216 61 A C 2.284 179.845 177.584 -0.040 0.000 1.186 61 A CA 1.595 53.571 52.037 -0.100 0.000 0.620 61 A CB -0.821 17.906 19.000 -0.454 0.000 0.822 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 A N -0.267 122.488 122.820 -0.107 0.000 1.902 62 A HA -0.197 4.124 4.320 0.003 0.000 0.217 62 A C 1.913 179.508 177.584 0.019 0.000 1.181 62 A CA 1.822 53.820 52.037 -0.065 0.000 0.623 62 A CB -0.584 18.358 19.000 -0.098 0.000 0.818 62 A HN 0.631 nan 8.150 nan 0.000 0.443 63 E N -1.332 118.891 120.200 0.038 0.000 2.058 63 E HA -0.199 4.152 4.350 0.003 0.000 0.194 63 E C 1.719 178.365 176.600 0.076 0.000 0.997 63 E CA 1.409 57.842 56.400 0.055 0.000 0.801 63 E CB -0.312 29.423 29.700 0.059 0.000 0.746 63 E HN 0.711 nan 8.360 nan 0.000 0.450 64 F N 1.023 120.968 119.950 -0.008 0.000 2.091 64 F HA -0.299 4.229 4.527 0.003 0.000 0.299 64 F C 2.079 177.883 175.800 0.007 0.000 1.103 64 F CA 1.367 59.367 58.000 0.001 0.000 1.228 64 F CB -0.017 38.984 39.000 0.002 0.000 0.984 64 F HN -0.009 nan 8.300 nan 0.000 0.477 65 M N 0.276 119.977 119.600 0.169 0.000 2.108 65 M HA -0.193 4.289 4.480 0.003 0.000 0.261 65 M C 2.304 178.599 176.300 -0.007 0.000 1.066 65 M CA 1.565 56.920 55.300 0.093 0.000 1.107 65 M CB -1.495 31.200 32.600 0.158 0.000 1.356 65 M HN 0.291 nan 8.290 nan 0.000 0.406 66 L N -1.072 120.142 121.223 -0.015 0.000 2.217 66 L HA -0.049 4.292 4.340 0.003 0.000 0.211 66 L C 2.527 179.361 176.870 -0.060 0.000 1.107 66 L CA 0.872 55.694 54.840 -0.030 0.000 0.783 66 L CB -1.225 40.830 42.059 -0.006 0.000 0.919 66 L HN 0.366 nan 8.230 nan 0.000 0.442 67 G N 0.292 109.017 108.800 -0.125 0.000 2.443 67 G HA2 -0.165 3.796 3.960 0.003 0.000 0.219 67 G HA3 -0.165 3.796 3.960 0.003 0.000 0.219 67 G C 1.629 176.411 174.900 -0.197 0.000 1.131 67 G CA 0.270 45.270 45.100 -0.167 0.000 0.775 67 G HN 0.239 nan 8.290 nan 0.000 0.547 68 L N -0.123 120.965 121.223 -0.225 0.000 2.131 68 L HA 0.010 4.351 4.340 0.003 0.000 0.210 68 L C 2.745 179.646 176.870 0.052 0.000 1.092 68 L CA 0.514 55.275 54.840 -0.132 0.000 0.759 68 L CB -0.285 41.689 42.059 -0.142 0.000 0.903 68 L HN 0.207 nan 8.230 nan 0.000 0.435 69 L N -0.623 120.628 121.223 0.047 0.000 2.156 69 L HA -0.075 4.267 4.340 0.003 0.000 0.208 69 L C 2.784 179.722 176.870 0.115 0.000 1.095 69 L CA 0.781 55.658 54.840 0.062 0.000 0.770 69 L CB -0.697 41.238 42.059 -0.208 0.000 0.914 69 L HN 0.197 nan 8.230 nan 0.000 0.439 70 A N 0.287 123.135 122.820 0.047 0.000 2.067 70 A HA -0.013 4.309 4.320 0.003 0.000 0.219 70 A C 2.306 179.848 177.584 -0.069 0.000 1.158 70 A CA 1.344 53.395 52.037 0.023 0.000 0.661 70 A CB -0.420 18.574 19.000 -0.009 0.000 0.801 70 A HN 0.367 nan 8.150 nan 0.000 0.452 71 A N -1.270 121.441 122.820 -0.182 0.000 2.238 71 A HA 0.355 4.677 4.320 0.003 0.000 0.208 71 A C 0.386 177.579 177.584 -0.652 0.000 1.177 71 A CA 0.295 52.069 52.037 -0.439 0.000 0.804 71 A CB -0.308 18.363 19.000 -0.548 0.000 0.823 71 A HN 0.684 nan 8.150 nan 0.000 0.482 72 H N -2.160 116.940 119.070 0.051 0.000 3.037 72 H HA 0.418 4.976 4.556 0.003 0.000 0.355 72 H C -0.141 175.177 175.328 -0.017 0.000 1.263 72 H CA -0.149 55.923 56.048 0.040 0.000 1.129 72 H CB 1.251 31.063 29.762 0.083 0.000 1.861 72 H HN 0.141 nan 8.280 nan 0.000 0.546 73 S N 2.152 117.898 115.700 0.077 0.000 2.572 73 S HA 0.066 4.538 4.470 0.003 0.000 0.279 73 S C -1.520 173.064 174.600 -0.026 0.000 1.341 73 S CA -0.923 57.276 58.200 -0.001 0.000 1.043 73 S CB 0.727 63.908 63.200 -0.031 0.000 0.887 73 S HN 0.546 nan 8.310 nan 0.000 0.516 74 P HA -0.045 nan 4.420 nan 0.000 0.222 74 P C 1.480 178.773 177.300 -0.012 0.000 1.147 74 P CA 0.535 63.651 63.100 0.027 0.000 0.790 74 P CB -0.125 31.631 31.700 0.093 0.000 0.780 75 V N 0.895 120.781 119.914 -0.047 0.000 2.358 75 V HA -0.199 3.923 4.120 0.003 0.000 0.246 75 V C 2.562 178.544 176.094 -0.186 0.000 1.047 75 V CA 1.839 64.098 62.300 -0.069 0.000 1.035 75 V CB -1.185 30.608 31.823 -0.051 0.000 0.658 75 V HN 0.133 nan 8.190 nan 0.000 0.452 76 E N 0.123 120.114 120.200 -0.348 0.000 2.051 76 E HA -0.196 4.156 4.350 0.003 0.000 0.192 76 E C 2.256 178.222 176.600 -1.057 0.000 0.991 76 E CA 1.291 57.189 56.400 -0.837 0.000 0.799 76 E CB -0.235 28.794 29.700 -1.119 0.000 0.748 76 E HN 0.475 nan 8.360 nan 0.000 0.449 77 L N 0.638 121.534 121.223 -0.545 0.000 2.042 77 L HA -0.237 4.104 4.340 0.003 0.000 0.210 77 L C 2.597 179.673 176.870 0.342 0.000 1.076 77 L CA 1.088 55.897 54.840 -0.052 0.000 0.749 77 L CB -0.524 41.487 42.059 -0.080 0.000 0.893 77 L HN 0.176 nan 8.230 nan 0.000 0.432 78 A N -0.016 122.952 122.820 0.248 0.000 1.877 78 A HA -0.206 4.116 4.320 0.003 0.000 0.216 78 A C 2.546 180.248 177.584 0.197 0.000 1.186 78 A CA 1.863 54.062 52.037 0.270 0.000 0.620 78 A CB -0.813 18.277 19.000 0.150 0.000 0.822 78 A HN 0.412 nan 8.150 nan 0.000 0.443 79 A N -1.049 121.810 122.820 0.064 0.000 1.883 79 A HA -0.179 4.143 4.320 0.003 0.000 0.217 79 A C 2.001 179.784 177.584 0.332 0.000 1.186 79 A CA 1.673 53.778 52.037 0.112 0.000 0.624 79 A CB -0.896 18.111 19.000 0.013 0.000 0.822 79 A HN 0.764 nan 8.150 nan 0.000 0.444 80 W N -0.824 120.657 121.300 0.301 0.000 2.388 80 W HA -0.065 4.596 4.660 0.003 0.000 0.294 80 W C 2.149 178.974 176.519 0.511 0.000 1.212 80 W CA 0.920 58.512 57.345 0.412 0.000 1.271 80 W CB -1.507 28.183 29.460 0.383 0.000 1.126 80 W HN 0.732 nan 8.180 nan 0.000 0.535 81 H N 0.425 119.863 119.070 0.613 0.000 2.387 81 H HA -0.120 4.438 4.556 0.003 0.000 0.299 81 H C 1.906 177.342 175.328 0.180 0.000 1.090 81 H CA 2.490 58.733 56.048 0.324 0.000 1.332 81 H CB 0.081 29.812 29.762 -0.052 0.000 1.386 81 H HN 0.119 nan 8.280 nan 0.000 0.516 82 E N 0.081 120.421 120.200 0.234 0.000 2.085 82 E HA -0.230 4.121 4.350 0.003 0.000 0.194 82 E C 2.154 178.794 176.600 0.068 0.000 0.994 82 E CA 1.221 57.686 56.400 0.108 0.000 0.801 82 E CB -0.037 29.729 29.700 0.111 0.000 0.743 82 E HN 0.648 nan 8.360 nan 0.000 0.453 83 E N 0.373 120.678 120.200 0.176 0.000 2.077 83 E HA -0.216 4.136 4.350 0.003 0.000 0.193 83 E C 1.884 178.501 176.600 0.029 0.000 0.989 83 E CA 0.773 57.280 56.400 0.178 0.000 0.800 83 E CB -0.130 29.799 29.700 0.381 0.000 0.746 83 E HN 0.217 nan 8.360 nan 0.000 0.452 84 F N 1.152 120.852 119.950 -0.417 0.000 2.126 84 F HA -0.234 4.295 4.527 0.003 0.000 0.299 84 F C 2.134 177.654 175.800 -0.467 0.000 1.096 84 F CA 1.450 58.965 58.000 -0.808 0.000 1.255 84 F CB -0.186 38.226 39.000 -0.980 0.000 0.997 84 F HN 0.064 nan 8.300 nan 0.000 0.479 85 M N 0.144 119.456 119.600 -0.479 0.000 2.086 85 M HA -0.178 4.304 4.480 0.003 0.000 0.261 85 M C 2.441 178.540 176.300 -0.335 0.000 1.067 85 M CA 1.721 56.736 55.300 -0.474 0.000 1.116 85 M CB -1.339 31.097 32.600 -0.274 0.000 1.348 85 M HN 0.231 nan 8.290 nan 0.000 0.407 86 R N 0.042 120.423 120.500 -0.199 0.000 2.092 86 R HA -0.161 4.181 4.340 0.003 0.000 0.231 86 R C 1.011 177.236 176.300 -0.126 0.000 1.119 86 R CA 1.793 57.816 56.100 -0.128 0.000 0.970 86 R CB 0.073 30.341 30.300 -0.052 0.000 0.864 86 R HN 0.265 nan 8.270 nan 0.000 0.440 87 D N -1.104 119.221 120.400 -0.124 0.000 2.380 87 D HA 0.039 4.680 4.640 0.003 0.000 0.212 87 D C 1.537 177.771 176.300 -0.110 0.000 1.021 87 D CA 0.542 54.508 54.000 -0.058 0.000 0.884 87 D CB 0.750 41.589 40.800 0.065 0.000 1.001 87 D HN 0.099 nan 8.370 nan 0.000 0.506 88 V N 0.444 120.198 119.914 -0.266 0.000 2.950 88 V HA 0.049 4.171 4.120 0.003 0.000 0.231 88 V C 2.106 177.954 176.094 -0.410 0.000 1.205 88 V CA 0.099 62.210 62.300 -0.315 0.000 1.239 88 V CB 0.484 32.076 31.823 -0.384 0.000 1.050 88 V HN 0.003 nan 8.190 nan 0.000 0.498 89 I N 0.354 120.551 120.570 -0.623 0.000 2.162 89 I HA -0.068 4.104 4.170 0.003 0.000 0.238 89 I C 2.702 178.627 176.117 -0.320 0.000 1.076 89 I CA 1.476 62.484 61.300 -0.488 0.000 1.353 89 I CB -1.173 36.487 38.000 -0.567 0.000 1.063 89 I HN 0.262 nan 8.210 nan 0.000 0.408 90 R N 0.631 120.949 120.500 -0.302 0.000 2.096 90 R HA -0.177 4.165 4.340 0.003 0.000 0.240 90 R C -0.353 175.830 176.300 -0.195 0.000 1.139 90 R CA 1.772 57.730 56.100 -0.237 0.000 0.952 90 R CB -1.816 28.364 30.300 -0.201 0.000 0.854 90 R HN 0.354 nan 8.270 nan 0.000 0.436 91 P HA -0.037 nan 4.420 nan 0.000 0.237 91 P C 0.827 178.043 177.300 -0.139 0.000 1.178 91 P CA 1.078 64.098 63.100 -0.134 0.000 0.766 91 P CB 0.093 31.727 31.700 -0.109 0.000 0.876 92 S N -2.012 113.586 115.700 -0.169 0.000 2.556 92 S HA 0.103 4.575 4.470 0.003 0.000 0.216 92 S C 0.613 175.106 174.600 -0.178 0.000 0.970 92 S CA -0.232 57.860 58.200 -0.181 0.000 0.912 92 S CB -0.791 62.290 63.200 -0.198 0.000 0.790 92 S HN -0.103 nan 8.310 nan 0.000 0.504 93 L N 4.065 125.188 121.223 -0.166 0.000 2.462 93 L HA 0.337 4.678 4.340 0.003 0.000 0.272 93 L C 0.735 177.553 176.870 -0.088 0.000 1.166 93 L CA 0.705 55.456 54.840 -0.150 0.000 0.880 93 L CB 0.640 42.546 42.059 -0.255 0.000 1.142 93 L HN 0.430 nan 8.230 nan 0.000 0.473 94 T N 0.076 114.630 114.554 0.001 0.000 2.918 94 T HA 0.331 4.683 4.350 0.003 0.000 0.286 94 T C 0.990 175.725 174.700 0.058 0.000 1.026 94 T CA -0.611 61.517 62.100 0.047 0.000 1.031 94 T CB 1.533 70.493 68.868 0.154 0.000 1.046 94 T HN 0.239 nan 8.240 nan 0.000 0.479 95 V N 1.525 121.460 119.914 0.034 0.000 2.392 95 V HA -0.187 3.935 4.120 0.003 0.000 0.249 95 V C 2.440 178.560 176.094 0.043 0.000 1.059 95 V CA 2.136 64.449 62.300 0.022 0.000 1.051 95 V CB -0.833 30.994 31.823 0.007 0.000 0.658 95 V HN 0.932 nan 8.190 nan 0.000 0.455 96 Q N 0.538 120.380 119.800 0.069 0.000 2.030 96 Q HA -0.111 4.231 4.340 0.003 0.000 0.204 96 Q C 2.347 178.376 176.000 0.049 0.000 0.986 96 Q CA 2.396 58.231 55.803 0.054 0.000 0.843 96 Q CB -0.924 27.849 28.738 0.058 0.000 0.904 96 Q HN 0.730 nan 8.270 nan 0.000 0.420 97 A N -0.167 122.732 122.820 0.132 0.000 1.902 97 A HA -0.150 4.171 4.320 0.003 0.000 0.217 97 A C 2.343 180.010 177.584 0.138 0.000 1.181 97 A CA 1.599 53.715 52.037 0.131 0.000 0.623 97 A CB -0.876 18.329 19.000 0.341 0.000 0.818 97 A HN 0.227 nan 8.150 nan 0.000 0.443 98 V N 0.614 120.648 119.914 0.200 0.000 2.332 98 V HA -0.255 3.866 4.120 0.003 0.000 0.248 98 V C 2.144 178.260 176.094 0.038 0.000 1.055 98 V CA 2.380 64.776 62.300 0.159 0.000 1.038 98 V CB -0.771 31.063 31.823 0.018 0.000 0.651 98 V HN 0.491 nan 8.190 nan 0.000 0.450 99 D N -0.530 119.873 120.400 0.005 0.000 2.183 99 D HA -0.098 4.544 4.640 0.003 0.000 0.203 99 D C 2.157 178.423 176.300 -0.057 0.000 0.969 99 D CA 0.906 54.892 54.000 -0.024 0.000 0.842 99 D CB -0.187 40.603 40.800 -0.016 0.000 0.957 99 D HN 0.268 nan 8.370 nan 0.000 0.484 100 V N 0.382 120.241 119.914 -0.092 0.000 2.343 100 V HA -0.217 3.904 4.120 0.003 0.000 0.247 100 V C 2.478 178.495 176.094 -0.129 0.000 1.051 100 V CA 1.171 63.392 62.300 -0.132 0.000 1.036 100 V CB -0.102 31.585 31.823 -0.226 0.000 0.654 100 V HN 0.040 nan 8.190 nan 0.000 0.451 101 V N -0.044 119.677 119.914 -0.321 0.000 2.307 101 V HA -0.255 3.867 4.120 0.003 0.000 0.245 101 V C 2.500 178.549 176.094 -0.075 0.000 1.045 101 V CA 2.450 64.503 62.300 -0.410 0.000 1.024 101 V CB -0.859 30.611 31.823 -0.588 0.000 0.651 101 V HN 0.531 nan 8.190 nan 0.000 0.449 102 R N 0.455 120.927 120.500 -0.048 0.000 2.096 102 R HA -0.130 4.212 4.340 0.003 0.000 0.235 102 R C 2.341 178.638 176.300 -0.005 0.000 1.127 102 R CA 1.706 57.801 56.100 -0.009 0.000 0.968 102 R CB -0.756 29.537 30.300 -0.013 0.000 0.861 102 R HN 0.530 nan 8.270 nan 0.000 0.440 103 G N 0.063 108.838 108.800 -0.042 0.000 2.440 103 G HA2 -0.268 3.694 3.960 0.003 0.000 0.218 103 G HA3 -0.268 3.694 3.960 0.003 0.000 0.218 103 G C 1.162 175.998 174.900 -0.106 0.000 1.154 103 G CA 0.902 45.941 45.100 -0.101 0.000 0.767 103 G HN 0.402 nan 8.290 nan 0.000 0.552 104 H N 0.120 119.202 119.070 0.018 0.000 2.395 104 H HA 0.112 4.670 4.556 0.003 0.000 0.299 104 H C 2.790 178.159 175.328 0.068 0.000 1.070 104 H CA 0.841 56.917 56.048 0.046 0.000 1.356 104 H CB -0.095 29.748 29.762 0.135 0.000 1.401 104 H HN 0.260 nan 8.280 nan 0.000 0.524 105 L N 0.336 121.667 121.223 0.180 0.000 2.012 105 L HA -0.174 4.168 4.340 0.003 0.000 0.210 105 L C 2.882 179.805 176.870 0.088 0.000 1.073 105 L CA 1.158 56.073 54.840 0.125 0.000 0.748 105 L CB -0.477 41.633 42.059 0.085 0.000 0.891 105 L HN 0.202 nan 8.230 nan 0.000 0.431 106 A N -0.267 122.586 122.820 0.055 0.000 2.015 106 A HA -0.078 4.244 4.320 0.003 0.000 0.219 106 A C 2.371 179.978 177.584 0.039 0.000 1.163 106 A CA 1.456 53.514 52.037 0.034 0.000 0.646 106 A CB -0.591 18.415 19.000 0.010 0.000 0.806 106 A HN 0.405 nan 8.150 nan 0.000 0.448 107 A N -1.810 121.036 122.820 0.044 0.000 2.206 107 A HA 0.382 4.704 4.320 0.003 0.000 0.211 107 A C 1.833 179.466 177.584 0.083 0.000 1.158 107 A CA 1.300 53.368 52.037 0.052 0.000 0.761 107 A CB -0.871 18.152 19.000 0.039 0.000 0.801 107 A HN 1.853 nan 8.150 nan 0.000 0.473 108 G N -0.546 108.311 108.800 0.095 0.000 2.157 108 G HA2 -0.197 3.764 3.960 0.003 0.000 0.239 108 G HA3 -0.197 3.764 3.960 0.003 0.000 0.239 108 G C -0.368 174.618 174.900 0.144 0.000 0.982 108 G CA 0.116 45.282 45.100 0.109 0.000 0.650 108 G HN 0.473 nan 8.290 nan 0.000 0.527 109 D N -0.090 120.410 120.400 0.166 0.000 2.399 109 D HA 0.360 5.002 4.640 0.003 0.000 0.241 109 D C 0.749 177.155 176.300 0.176 0.000 1.133 109 D CA -0.292 53.819 54.000 0.184 0.000 0.890 109 D CB 1.119 42.051 40.800 0.220 0.000 1.201 109 D HN 0.256 nan 8.370 nan 0.000 0.432 110 L N 2.615 123.931 121.223 0.156 0.000 2.369 110 L HA 0.180 4.522 4.340 0.003 0.000 0.279 110 L C -0.975 175.996 176.870 0.168 0.000 1.108 110 L CA -0.309 54.637 54.840 0.177 0.000 0.852 110 L CB -0.132 42.017 42.059 0.151 0.000 1.169 110 L HN 0.342 nan 8.230 nan 0.000 0.452 111 C N 4.714 124.171 119.300 0.262 0.000 2.417 111 C HA 0.941 5.403 4.460 0.003 0.000 0.324 111 C C 0.242 175.393 174.990 0.267 0.000 1.240 111 C CA -0.618 58.557 59.018 0.262 0.000 1.632 111 C CB 0.462 28.394 27.740 0.319 0.000 2.241 111 C HN 1.028 nan 8.230 nan 0.000 0.499 112 A N 2.406 125.317 122.820 0.152 0.000 2.486 112 A HA 0.768 5.089 4.320 0.003 0.000 0.300 112 A C -1.465 176.153 177.584 0.056 0.000 1.048 112 A CA -0.440 51.582 52.037 -0.026 0.000 0.696 112 A CB 0.937 19.644 19.000 -0.489 0.000 1.278 112 A HN 0.793 nan 8.150 nan 0.000 0.405 113 L N 2.381 123.604 121.223 0.001 0.000 2.276 113 L HA 0.635 4.977 4.340 0.003 0.000 0.286 113 L C -0.827 176.017 176.870 -0.043 0.000 1.061 113 L CA 0.024 54.879 54.840 0.026 0.000 0.807 113 L CB 1.410 43.461 42.059 -0.014 0.000 1.177 113 L HN 0.430 nan 8.230 nan 0.000 0.429 114 V N 4.174 124.106 119.914 0.029 0.000 2.349 114 V HA 0.593 4.715 4.120 0.003 0.000 0.284 114 V C -0.057 176.087 176.094 0.085 0.000 1.014 114 V CA -0.409 61.885 62.300 -0.009 0.000 0.826 114 V CB 1.107 32.872 31.823 -0.097 0.000 1.009 114 V HN 0.833 nan 8.190 nan 0.000 0.431 115 T N 2.866 117.454 114.554 0.058 0.000 2.956 115 T HA 0.623 4.975 4.350 0.003 0.000 0.312 115 T C 0.830 175.590 174.700 0.100 0.000 1.151 115 T CA 0.428 62.588 62.100 0.099 0.000 1.024 115 T CB 2.041 70.952 68.868 0.071 0.000 1.140 115 T HN 0.684 nan 8.240 nan 0.000 0.473 116 A N 2.914 125.827 122.820 0.155 0.000 2.066 116 A HA 0.235 4.557 4.320 0.003 0.000 0.218 116 A C 1.249 178.872 177.584 0.065 0.000 1.157 116 A CA 0.760 52.884 52.037 0.145 0.000 0.670 116 A CB -0.588 18.547 19.000 0.225 0.000 0.804 116 A HN 0.769 nan 8.150 nan 0.000 0.453 117 T N 2.247 116.842 114.554 0.067 0.000 2.870 117 T HA 0.284 4.636 4.350 0.003 0.000 0.300 117 T C 0.360 175.066 174.700 0.009 0.000 0.989 117 T CA -0.041 62.085 62.100 0.044 0.000 1.139 117 T CB 0.146 69.053 68.868 0.065 0.000 0.920 117 T HN 0.712 nan 8.240 nan 0.000 0.537 118 N N 1.727 120.424 118.700 -0.006 0.000 2.395 118 N HA -0.013 4.729 4.740 0.003 0.000 0.246 118 N C 1.328 176.800 175.510 -0.063 0.000 1.246 118 N CA 0.273 53.307 53.050 -0.026 0.000 0.879 118 N CB 0.576 39.046 38.487 -0.028 0.000 1.098 118 N HN 0.448 nan 8.380 nan 0.000 0.444 119 S N 1.644 117.314 115.700 -0.050 0.000 2.419 119 S HA -0.233 4.239 4.470 0.003 0.000 0.235 119 S C 1.438 175.951 174.600 -0.145 0.000 1.019 119 S CA 0.480 58.633 58.200 -0.079 0.000 0.982 119 S CB -0.820 62.355 63.200 -0.040 0.000 0.789 119 S HN 0.633 nan 8.310 nan 0.000 0.490 120 F N 2.682 122.473 119.950 -0.264 0.000 2.102 120 F HA -0.034 4.495 4.527 0.003 0.000 0.298 120 F C 2.177 177.647 175.800 -0.550 0.000 1.105 120 F CA 1.360 59.133 58.000 -0.379 0.000 1.239 120 F CB -0.485 38.220 39.000 -0.492 0.000 0.991 120 F HN 0.085 nan 8.300 nan 0.000 0.474 121 V N -0.030 119.564 119.914 -0.533 0.000 2.548 121 V HA -0.230 3.892 4.120 0.003 0.000 0.249 121 V C 2.248 178.148 176.094 -0.324 0.000 1.055 121 V CA 2.223 64.173 62.300 -0.583 0.000 1.065 121 V CB -1.090 30.482 31.823 -0.419 0.000 0.681 121 V HN 0.629 nan 8.190 nan 0.000 0.462 122 T N -2.909 111.498 114.554 -0.245 0.000 3.014 122 T HA 0.274 4.626 4.350 0.003 0.000 0.250 122 T C 1.880 176.495 174.700 -0.141 0.000 1.060 122 T CA 0.719 62.746 62.100 -0.122 0.000 1.040 122 T CB 0.257 69.090 68.868 -0.058 0.000 0.971 122 T HN 0.342 nan 8.240 nan 0.000 0.497 123 A N 3.207 125.892 122.820 -0.225 0.000 1.892 123 A HA 0.004 4.325 4.320 0.003 0.000 0.218 123 A C 0.187 177.675 177.584 -0.159 0.000 1.188 123 A CA 1.536 53.460 52.037 -0.190 0.000 0.631 123 A CB -1.707 17.161 19.000 -0.220 0.000 0.822 123 A HN 0.475 nan 8.150 nan 0.000 0.447 124 P HA -0.008 nan 4.420 nan 0.000 0.226 124 P C 1.192 178.455 177.300 -0.062 0.000 1.153 124 P CA 0.621 63.652 63.100 -0.115 0.000 0.777 124 P CB -0.055 31.594 31.700 -0.087 0.000 0.794 125 I N -0.816 119.735 120.570 -0.031 0.000 2.333 125 I HA -0.149 4.022 4.170 0.003 0.000 0.246 125 I C 2.291 178.480 176.117 0.119 0.000 1.106 125 I CA 1.078 62.394 61.300 0.026 0.000 1.411 125 I CB -0.875 37.160 38.000 0.058 0.000 1.082 125 I HN -0.088 nan 8.210 nan 0.000 0.420 126 A N 1.292 124.147 122.820 0.058 0.000 1.883 126 A HA -0.267 4.055 4.320 0.003 0.000 0.217 126 A C 2.472 180.086 177.584 0.051 0.000 1.186 126 A CA 1.964 54.038 52.037 0.062 0.000 0.624 126 A CB -0.744 18.249 19.000 -0.011 0.000 0.822 126 A HN 0.362 nan 8.150 nan 0.000 0.444 127 R N -0.289 120.203 120.500 -0.013 0.000 2.105 127 R HA -0.131 4.210 4.340 0.003 0.000 0.239 127 R C 2.183 178.453 176.300 -0.050 0.000 1.135 127 R CA 1.524 57.602 56.100 -0.037 0.000 0.967 127 R CB -0.445 29.817 30.300 -0.063 0.000 0.861 127 R HN 0.432 nan 8.270 nan 0.000 0.442 128 A N -0.190 122.580 122.820 -0.083 0.000 2.070 128 A HA -0.122 4.200 4.320 0.003 0.000 0.220 128 A C 1.549 178.956 177.584 -0.295 0.000 1.159 128 A CA 1.011 52.924 52.037 -0.207 0.000 0.656 128 A CB -0.426 18.395 19.000 -0.297 0.000 0.800 128 A HN 0.413 nan 8.150 nan 0.000 0.453 129 F N -0.948 118.935 119.950 -0.112 0.000 2.765 129 F HA 0.333 4.861 4.527 0.003 0.000 0.302 129 F C 1.834 177.565 175.800 -0.115 0.000 1.111 129 F CA 0.539 58.460 58.000 -0.132 0.000 1.359 129 F CB 0.144 39.037 39.000 -0.177 0.000 1.097 129 F HN 0.350 nan 8.300 nan 0.000 0.577 130 G N 0.709 109.535 108.800 0.044 0.000 2.143 130 G HA2 -0.255 3.706 3.960 0.003 0.000 0.248 130 G HA3 -0.255 3.706 3.960 0.003 0.000 0.248 130 G C -0.029 174.887 174.900 0.027 0.000 0.991 130 G CA 0.182 45.293 45.100 0.018 0.000 0.689 130 G HN 0.142 nan 8.290 nan 0.000 0.522 131 V N 1.044 120.980 119.914 0.037 0.000 2.439 131 V HA 0.373 4.495 4.120 0.003 0.000 0.282 131 V C 1.050 177.130 176.094 -0.023 0.000 1.039 131 V CA -0.283 62.034 62.300 0.029 0.000 0.913 131 V CB 1.729 33.566 31.823 0.023 0.000 0.983 131 V HN 0.313 nan 8.190 nan 0.000 0.460 132 Q N 2.183 121.940 119.800 -0.071 0.000 2.384 132 Q HA 0.205 4.547 4.340 0.003 0.000 0.207 132 Q C 0.069 175.799 176.000 -0.449 0.000 0.904 132 Q CA 0.488 56.141 55.803 -0.249 0.000 0.933 132 Q CB 0.397 28.947 28.738 -0.314 0.000 1.077 132 Q HN 0.725 nan 8.270 nan 0.000 0.522 133 H N -0.052 119.023 119.070 0.009 0.000 2.529 133 H HA 0.460 5.018 4.556 0.003 0.000 0.348 133 H C -1.021 174.179 175.328 -0.213 0.000 1.079 133 H CA -0.857 55.138 56.048 -0.088 0.000 1.198 133 H CB 2.158 31.874 29.762 -0.078 0.000 1.521 133 H HN -0.043 nan 8.280 nan 0.000 0.514 134 L N 4.123 125.260 121.223 -0.144 0.000 2.381 134 L HA 0.468 4.810 4.340 0.003 0.000 0.274 134 L C -1.150 175.581 176.870 -0.232 0.000 0.988 134 L CA -0.378 54.364 54.840 -0.163 0.000 0.824 134 L CB 1.134 43.132 42.059 -0.102 0.000 1.263 134 L HN 0.538 nan 8.230 nan 0.000 0.410 135 I N 5.750 126.173 120.570 -0.246 0.000 2.555 135 I HA 0.667 4.838 4.170 0.003 0.000 0.275 135 I C -0.162 175.894 176.117 -0.102 0.000 1.082 135 I CA -0.102 61.064 61.300 -0.222 0.000 1.167 135 I CB 1.074 38.872 38.000 -0.338 0.000 1.312 135 I HN 0.745 nan 8.210 nan 0.000 0.493 136 A N 3.121 125.905 122.820 -0.059 0.000 2.384 136 A HA 0.777 5.099 4.320 0.003 0.000 0.312 136 A C 0.007 177.594 177.584 0.006 0.000 1.113 136 A CA -0.561 51.465 52.037 -0.018 0.000 0.779 136 A CB 1.052 20.034 19.000 -0.029 0.000 1.307 136 A HN 0.377 nan 8.150 nan 0.000 0.436 137 T N 2.201 116.770 114.554 0.025 0.000 2.908 137 T HA 0.201 4.552 4.350 0.003 0.000 0.301 137 T C -0.571 174.143 174.700 0.024 0.000 1.019 137 T CA 0.675 62.794 62.100 0.033 0.000 1.152 137 T CB -0.157 68.730 68.868 0.031 0.000 0.966 137 T HN 0.484 nan 8.240 nan 0.000 0.540 138 D N 4.883 125.306 120.400 0.038 0.000 2.256 138 D HA 0.320 4.961 4.640 0.003 0.000 0.240 138 D C -2.327 174.017 176.300 0.073 0.000 1.062 138 D CA -1.824 52.207 54.000 0.052 0.000 0.832 138 D CB 1.681 42.518 40.800 0.063 0.000 1.135 138 D HN 0.223 nan 8.370 nan 0.000 0.484 139 P HA 0.121 nan 4.420 nan 0.000 0.281 139 P C -0.099 177.351 177.300 0.249 0.000 1.252 139 P CA -0.376 62.802 63.100 0.130 0.000 0.778 139 P CB 0.984 32.690 31.700 0.010 0.000 0.895 140 E N 2.920 123.243 120.200 0.204 0.000 2.415 140 E HA -0.027 4.325 4.350 0.003 0.000 0.263 140 E C -1.419 175.356 176.600 0.292 0.000 0.995 140 E CA -0.044 56.474 56.400 0.197 0.000 0.915 140 E CB 0.174 29.944 29.700 0.116 0.000 0.951 140 E HN 0.379 nan 8.360 nan 0.000 0.449 141 Y N 4.700 125.023 120.300 0.040 0.000 2.338 141 Y HA 0.407 4.958 4.550 0.003 0.000 0.333 141 Y C -0.965 174.869 175.900 -0.109 0.000 0.968 141 Y CA -0.836 57.177 58.100 -0.144 0.000 1.123 141 Y CB 1.172 39.484 38.460 -0.246 0.000 1.165 141 Y HN 0.548 nan 8.280 nan 0.000 0.452 142 R N 4.433 124.690 120.500 -0.406 0.000 2.604 142 R HA 0.287 4.628 4.340 0.003 0.000 0.281 142 R C -1.174 174.876 176.300 -0.418 0.000 1.020 142 R CA -0.357 55.565 56.100 -0.296 0.000 0.899 142 R CB 1.113 31.328 30.300 -0.141 0.000 1.205 142 R HN 0.841 nan 8.270 nan 0.000 0.450 143 D N 2.846 123.052 120.400 -0.324 0.000 2.772 143 D HA -0.174 4.468 4.640 0.003 0.000 0.233 143 D C 0.564 176.635 176.300 -0.382 0.000 1.143 143 D CA 1.975 55.813 54.000 -0.269 0.000 0.700 143 D CB -0.958 39.734 40.800 -0.181 0.000 1.076 143 D HN 1.071 nan 8.370 nan 0.000 0.430 144 G N 0.037 108.448 108.800 -0.648 0.000 2.148 144 G HA2 -0.347 3.615 3.960 0.003 0.000 0.254 144 G HA3 -0.347 3.615 3.960 0.003 0.000 0.254 144 G C 0.241 174.708 174.900 -0.722 0.000 0.981 144 G CA 0.815 45.539 45.100 -0.626 0.000 0.670 144 G HN 0.838 nan 8.290 nan 0.000 0.528 145 R N -1.867 118.065 120.500 -0.947 0.000 2.707 145 R HA 0.637 4.979 4.340 0.003 0.000 0.272 145 R C -0.792 175.203 176.300 -0.507 0.000 1.011 145 R CA -1.263 54.513 56.100 -0.540 0.000 0.893 145 R CB 0.946 31.100 30.300 -0.245 0.000 1.233 145 R HN 0.040 nan 8.270 nan 0.000 0.464 146 Y N 1.221 121.540 120.300 0.032 0.000 2.526 146 Y HA 0.029 4.581 4.550 0.003 0.000 0.330 146 Y C 1.822 177.710 175.900 -0.020 0.000 1.156 146 Y CA 0.774 58.911 58.100 0.062 0.000 1.419 146 Y CB 1.342 39.827 38.460 0.041 0.000 1.250 146 Y HN 0.857 nan 8.280 nan 0.000 0.540 147 T N -1.501 113.131 114.554 0.130 0.000 3.067 147 T HA 0.226 4.577 4.350 0.003 0.000 0.257 147 T C 1.627 176.356 174.700 0.049 0.000 1.105 147 T CA 0.501 62.629 62.100 0.047 0.000 1.104 147 T CB -0.222 68.662 68.868 0.027 0.000 0.925 147 T HN 1.066 nan 8.240 nan 0.000 0.498 148 G N 1.544 110.390 108.800 0.077 0.000 2.195 148 G HA2 -0.219 3.743 3.960 0.003 0.000 0.246 148 G HA3 -0.219 3.743 3.960 0.003 0.000 0.246 148 G C 0.177 175.100 174.900 0.038 0.000 0.984 148 G CA -0.125 44.996 45.100 0.034 0.000 0.633 148 G HN 0.694 nan 8.290 nan 0.000 0.525 149 R N -0.299 120.234 120.500 0.055 0.000 2.598 149 R HA 0.697 5.038 4.340 0.003 0.000 0.279 149 R C 0.223 176.562 176.300 0.064 0.000 0.984 149 R CA -0.912 55.219 56.100 0.052 0.000 0.999 149 R CB 1.341 31.669 30.300 0.046 0.000 1.114 149 R HN 0.226 nan 8.270 nan 0.000 0.493 150 I N 1.503 122.105 120.570 0.054 0.000 2.474 150 I HA 0.032 4.204 4.170 0.003 0.000 0.287 150 I C 0.399 176.554 176.117 0.063 0.000 1.048 150 I CA -0.090 61.243 61.300 0.056 0.000 1.383 150 I CB 0.956 38.984 38.000 0.047 0.000 1.412 150 I HN 0.480 nan 8.210 nan 0.000 0.531 151 E N 5.424 125.667 120.200 0.072 0.000 2.081 151 E HA 0.525 4.877 4.350 0.003 0.000 0.281 151 E C 0.239 176.877 176.600 0.063 0.000 0.986 151 E CA 0.272 56.714 56.400 0.071 0.000 0.796 151 E CB 0.674 30.427 29.700 0.087 0.000 1.085 151 E HN 0.769 nan 8.360 nan 0.000 0.398 152 G N 3.289 112.123 108.800 0.057 0.000 2.553 152 G HA2 -0.240 3.722 3.960 0.003 0.000 0.242 152 G HA3 -0.240 3.722 3.960 0.003 0.000 0.242 152 G C -0.328 174.606 174.900 0.057 0.000 1.277 152 G CA -0.271 44.861 45.100 0.055 0.000 0.910 152 G HN 0.639 nan 8.290 nan 0.000 0.576 153 T N 4.410 118.998 114.554 0.057 0.000 2.817 153 T HA 0.580 4.932 4.350 0.003 0.000 0.293 153 T C -2.025 172.717 174.700 0.070 0.000 0.964 153 T CA -0.257 61.881 62.100 0.063 0.000 1.085 153 T CB 1.576 70.479 68.868 0.058 0.000 0.921 153 T HN 0.584 nan 8.240 nan 0.000 0.502 154 P HA 0.143 nan 4.420 nan 0.000 0.271 154 P C -0.209 177.167 177.300 0.127 0.000 1.216 154 P CA -0.318 62.845 63.100 0.105 0.000 0.776 154 P CB 0.538 32.313 31.700 0.126 0.000 0.881 155 S N 2.647 118.419 115.700 0.121 0.000 4.120 155 S HA 0.376 4.848 4.470 0.003 0.000 0.196 155 S C -0.989 173.743 174.600 0.219 0.000 1.447 155 S CA -0.463 57.803 58.200 0.111 0.000 0.939 155 S CB -1.787 61.447 63.200 0.056 0.000 1.496 155 S HN 0.335 nan 8.310 nan 0.000 0.460 156 F N 3.029 122.997 119.950 0.031 0.000 2.588 156 F HA 0.536 5.065 4.527 0.003 0.000 0.314 156 F C 0.393 176.227 175.800 0.057 0.000 1.134 156 F CA -0.830 57.202 58.000 0.053 0.000 0.961 156 F CB 0.864 39.897 39.000 0.055 0.000 1.239 156 F HN 0.463 nan 8.300 nan 0.000 0.448 157 R N 2.479 122.634 120.500 -0.575 0.000 3.869 157 R HA -0.323 4.019 4.340 0.003 0.000 0.424 157 R C 1.124 177.325 176.300 -0.166 0.000 0.241 157 R CA 1.991 57.826 56.100 -0.443 0.000 1.351 157 R CB -0.913 29.037 30.300 -0.583 0.000 0.979 157 R HN 0.739 nan 8.270 nan 0.000 0.572 158 E N 0.916 121.052 120.200 -0.108 0.000 2.204 158 E HA -0.037 4.315 4.350 0.003 0.000 0.195 158 E C 1.893 178.479 176.600 -0.024 0.000 0.990 158 E CA 1.279 57.650 56.400 -0.048 0.000 0.821 158 E CB -0.269 29.420 29.700 -0.020 0.000 0.750 158 E HN 0.672 nan 8.360 nan 0.000 0.477 159 G N 1.460 110.262 108.800 0.004 0.000 2.432 159 G HA2 -0.300 3.662 3.960 0.003 0.000 0.219 159 G HA3 -0.300 3.662 3.960 0.003 0.000 0.219 159 G C 1.343 176.249 174.900 0.009 0.000 1.135 159 G CA 0.639 45.760 45.100 0.035 0.000 0.767 159 G HN 0.166 nan 8.290 nan 0.000 0.550 160 K N 0.030 120.417 120.400 -0.022 0.000 2.097 160 K HA -0.046 4.276 4.320 0.003 0.000 0.206 160 K C 2.556 179.092 176.600 -0.106 0.000 1.049 160 K CA 1.115 57.358 56.287 -0.074 0.000 0.933 160 K CB -0.229 32.195 32.500 -0.126 0.000 0.717 160 K HN 0.283 nan 8.250 nan 0.000 0.442 161 V N 0.997 120.856 119.914 -0.092 0.000 2.270 161 V HA -0.213 3.908 4.120 0.003 0.000 0.245 161 V C 2.372 178.448 176.094 -0.031 0.000 1.043 161 V CA 1.427 63.679 62.300 -0.080 0.000 1.014 161 V CB -0.482 31.301 31.823 -0.067 0.000 0.645 161 V HN 0.034 nan 8.190 nan 0.000 0.447 162 V N 0.096 120.004 119.914 -0.009 0.000 2.252 162 V HA -0.275 3.847 4.120 0.003 0.000 0.249 162 V C 2.755 178.870 176.094 0.034 0.000 1.056 162 V CA 2.067 64.376 62.300 0.015 0.000 1.022 162 V CB -0.842 30.995 31.823 0.023 0.000 0.641 162 V HN 0.435 nan 8.190 nan 0.000 0.445 163 R N -0.347 120.171 120.500 0.030 0.000 2.096 163 R HA -0.074 4.267 4.340 0.003 0.000 0.235 163 R C 2.237 178.597 176.300 0.100 0.000 1.127 163 R CA 1.171 57.303 56.100 0.052 0.000 0.968 163 R CB -0.948 29.365 30.300 0.022 0.000 0.861 163 R HN 0.472 nan 8.270 nan 0.000 0.440 164 V N 1.746 121.699 119.914 0.065 0.000 2.343 164 V HA -0.244 3.878 4.120 0.003 0.000 0.247 164 V C 1.709 177.932 176.094 0.215 0.000 1.051 164 V CA 1.933 64.332 62.300 0.165 0.000 1.036 164 V CB -0.603 31.232 31.823 0.020 0.000 0.654 164 V HN 0.417 nan 8.190 nan 0.000 0.451 165 N N -0.446 118.311 118.700 0.095 0.000 2.188 165 N HA -0.193 4.548 4.740 0.003 0.000 0.184 165 N C 1.913 177.460 175.510 0.062 0.000 1.018 165 N CA 1.099 54.184 53.050 0.059 0.000 0.858 165 N CB -0.139 38.364 38.487 0.025 0.000 0.989 165 N HN 0.570 nan 8.380 nan 0.000 0.426 166 Q N -0.329 119.525 119.800 0.089 0.000 2.084 166 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 166 Q C 1.727 177.804 176.000 0.127 0.000 0.978 166 Q CA 1.390 57.246 55.803 0.088 0.000 0.844 166 Q CB -0.214 28.578 28.738 0.090 0.000 0.898 166 Q HN 0.563 nan 8.270 nan 0.000 0.426 167 W N 1.456 122.749 121.300 -0.013 0.000 2.355 167 W HA -0.164 4.497 4.660 0.003 0.000 0.309 167 W C 1.442 177.948 176.519 -0.022 0.000 1.206 167 W CA 1.198 58.534 57.345 -0.016 0.000 1.284 167 W CB -0.371 29.074 29.460 -0.025 0.000 1.145 167 W HN 0.010 nan 8.180 nan 0.000 0.502 168 L N 0.901 121.883 121.223 -0.401 0.000 2.042 168 L HA -0.210 4.131 4.340 0.003 0.000 0.210 168 L C 2.800 179.477 176.870 -0.322 0.000 1.076 168 L CA 1.682 56.172 54.840 -0.582 0.000 0.749 168 L CB -1.421 40.470 42.059 -0.280 0.000 0.893 168 L HN 0.155 nan 8.230 nan 0.000 0.432 169 A N 0.259 122.982 122.820 -0.161 0.000 1.902 169 A HA -0.121 4.201 4.320 0.003 0.000 0.217 169 A C 2.425 179.948 177.584 -0.100 0.000 1.181 169 A CA 1.574 53.549 52.037 -0.104 0.000 0.623 169 A CB -1.359 17.612 19.000 -0.049 0.000 0.818 169 A HN 0.443 nan 8.150 nan 0.000 0.443 170 G N -0.591 108.159 108.800 -0.083 0.000 2.507 170 G HA2 -0.270 3.692 3.960 0.003 0.000 0.221 170 G HA3 -0.270 3.692 3.960 0.003 0.000 0.221 170 G C 1.454 176.296 174.900 -0.096 0.000 1.119 170 G CA 1.353 46.420 45.100 -0.055 0.000 0.751 170 G HN 0.517 nan 8.290 nan 0.000 0.574 171 M N -0.061 119.417 119.600 -0.203 0.000 2.428 171 M HA 0.269 4.751 4.480 0.003 0.000 0.239 171 M C 1.574 177.784 176.300 -0.150 0.000 1.121 171 M CA 0.595 55.781 55.300 -0.190 0.000 1.019 171 M CB 0.704 33.104 32.600 -0.333 0.000 1.485 171 M HN 0.312 nan 8.290 nan 0.000 0.484 172 G N 1.771 110.487 108.800 -0.139 0.000 2.149 172 G HA2 -0.207 3.755 3.960 0.003 0.000 0.235 172 G HA3 -0.207 3.755 3.960 0.003 0.000 0.235 172 G C -0.360 174.458 174.900 -0.137 0.000 1.018 172 G CA -0.166 44.867 45.100 -0.112 0.000 0.728 172 G HN 0.399 nan 8.290 nan 0.000 0.508 173 L N -1.151 119.970 121.223 -0.171 0.000 2.277 173 L HA 0.995 5.337 4.340 0.003 0.000 0.254 173 L C 0.329 177.113 176.870 -0.143 0.000 1.044 173 L CA -0.700 54.027 54.840 -0.188 0.000 0.842 173 L CB 2.168 44.100 42.059 -0.211 0.000 1.422 173 L HN 0.612 nan 8.230 nan 0.000 0.422 174 A N -0.308 122.438 122.820 -0.123 0.000 2.602 174 A HA 0.542 4.864 4.320 0.003 0.000 0.290 174 A C -0.297 177.327 177.584 0.065 0.000 1.114 174 A CA -0.429 51.587 52.037 -0.036 0.000 0.683 174 A CB 1.057 20.024 19.000 -0.055 0.000 1.281 174 A HN 0.524 nan 8.150 nan 0.000 0.416 175 L N 1.050 122.343 121.223 0.118 0.000 2.083 175 L HA 0.053 4.395 4.340 0.003 0.000 0.209 175 L C 2.218 179.213 176.870 0.209 0.000 1.083 175 L CA 2.961 57.932 54.840 0.218 0.000 0.752 175 L CB -0.623 41.484 42.059 0.081 0.000 0.899 175 L HN 0.953 nan 8.230 nan 0.000 0.433 176 G N -2.032 106.804 108.800 0.059 0.000 2.848 176 G HA2 -0.145 3.817 3.960 0.003 0.000 0.208 176 G HA3 -0.145 3.817 3.960 0.003 0.000 0.208 176 G C 1.059 175.916 174.900 -0.071 0.000 1.152 176 G CA 0.328 45.433 45.100 0.008 0.000 0.789 176 G HN 0.334 nan 8.290 nan 0.000 0.531 177 D N 0.300 120.583 120.400 -0.196 0.000 2.264 177 D HA -0.009 4.633 4.640 0.003 0.000 0.208 177 D C 0.320 176.317 176.300 -0.505 0.000 0.966 177 D CA 0.407 54.162 54.000 -0.407 0.000 0.864 177 D CB 0.005 40.426 40.800 -0.631 0.000 0.933 177 D HN 0.286 nan 8.370 nan 0.000 0.499 178 F N -0.107 119.822 119.950 -0.035 0.000 2.379 178 F HA 0.403 4.931 4.527 0.003 0.000 0.332 178 F C 1.539 177.329 175.800 -0.015 0.000 1.096 178 F CA -0.897 57.093 58.000 -0.017 0.000 1.105 178 F CB 1.119 40.112 39.000 -0.011 0.000 1.189 178 F HN -0.230 nan 8.300 nan 0.000 0.515 179 A N 0.820 123.743 122.820 0.172 0.000 1.933 179 A HA -0.002 4.320 4.320 0.003 0.000 0.218 179 A C 0.542 178.172 177.584 0.077 0.000 1.175 179 A CA 1.423 53.518 52.037 0.097 0.000 0.628 179 A CB -0.255 18.798 19.000 0.089 0.000 0.814 179 A HN 0.653 nan 8.150 nan 0.000 0.444 180 E N -1.263 118.996 120.200 0.099 0.000 2.413 180 E HA 0.485 4.837 4.350 0.003 0.000 0.277 180 E C -1.476 175.096 176.600 -0.047 0.000 0.958 180 E CA -0.352 56.022 56.400 -0.042 0.000 0.779 180 E CB 1.801 31.393 29.700 -0.180 0.000 1.278 180 E HN 0.219 nan 8.360 nan 0.000 0.456 181 S N 0.418 116.005 115.700 -0.188 0.000 2.594 181 S HA 0.666 5.138 4.470 0.003 0.000 0.296 181 S C -0.985 173.431 174.600 -0.307 0.000 1.124 181 S CA -0.788 57.293 58.200 -0.198 0.000 1.011 181 S CB 0.521 63.622 63.200 -0.165 0.000 1.016 181 S HN 0.371 nan 8.310 nan 0.000 0.485 182 Y N 1.819 121.987 120.300 -0.220 0.000 2.387 182 Y HA 0.724 5.276 4.550 0.003 0.000 0.330 182 Y C -0.487 175.260 175.900 -0.254 0.000 1.133 182 Y CA -1.002 56.926 58.100 -0.286 0.000 1.152 182 Y CB 1.337 39.600 38.460 -0.328 0.000 1.215 182 Y HN 0.766 nan 8.280 nan 0.000 0.466 183 F N 3.037 122.783 119.950 -0.341 0.000 2.585 183 F HA 0.474 5.002 4.527 0.003 0.000 0.319 183 F C -1.992 173.614 175.800 -0.324 0.000 1.165 183 F CA -1.806 56.013 58.000 -0.300 0.000 0.949 183 F CB 0.681 39.530 39.000 -0.252 0.000 1.218 183 F HN 0.378 nan 8.300 nan 0.000 0.453 184 Y N 3.948 123.866 120.300 -0.636 0.000 2.328 184 Y HA 0.606 5.158 4.550 0.003 0.000 0.337 184 Y C 0.509 175.892 175.900 -0.863 0.000 1.008 184 Y CA -0.300 57.470 58.100 -0.551 0.000 1.129 184 Y CB 1.788 40.139 38.460 -0.182 0.000 1.185 184 Y HN 0.640 nan 8.280 nan 0.000 0.476 185 S N 0.748 116.128 115.700 -0.533 0.000 2.588 185 S HA 0.204 4.675 4.470 0.003 0.000 0.269 185 S C -0.404 174.119 174.600 -0.128 0.000 1.157 185 S CA -0.700 57.273 58.200 -0.380 0.000 0.824 185 S CB 1.073 63.954 63.200 -0.532 0.000 1.126 185 S HN 0.814 nan 8.310 nan 0.000 0.464 186 D N 0.290 120.679 120.400 -0.019 0.000 2.417 186 D HA 0.190 4.831 4.640 0.003 0.000 0.207 186 D C 0.462 176.795 176.300 0.055 0.000 1.075 186 D CA 0.066 54.089 54.000 0.039 0.000 0.851 186 D CB 0.402 41.261 40.800 0.098 0.000 0.976 186 D HN 0.225 nan 8.370 nan 0.000 0.505 187 S N -0.275 115.464 115.700 0.066 0.000 2.536 187 S HA 0.372 4.843 4.470 0.003 0.000 0.298 187 S C 0.936 175.588 174.600 0.087 0.000 1.083 187 S CA -0.659 57.592 58.200 0.086 0.000 0.995 187 S CB 1.942 65.215 63.200 0.122 0.000 1.058 187 S HN -0.114 nan 8.310 nan 0.000 0.488 188 V N 4.901 124.863 119.914 0.079 0.000 2.759 188 V HA -0.119 4.003 4.120 0.003 0.000 0.256 188 V C 2.021 178.149 176.094 0.056 0.000 1.080 188 V CA 1.965 64.309 62.300 0.074 0.000 1.101 188 V CB -1.232 30.624 31.823 0.054 0.000 0.698 188 V HN 0.847 nan 8.190 nan 0.000 0.477 189 N N 0.239 118.967 118.700 0.047 0.000 2.192 189 N HA -0.179 4.563 4.740 0.003 0.000 0.188 189 N C 0.978 176.462 175.510 -0.044 0.000 1.013 189 N CA 1.307 54.335 53.050 -0.037 0.000 0.863 189 N CB -0.058 38.407 38.487 -0.036 0.000 0.990 189 N HN 0.430 nan 8.380 nan 0.000 0.430 190 D N -0.292 120.145 120.400 0.062 0.000 2.342 190 D HA 0.080 4.721 4.640 0.003 0.000 0.221 190 D C 1.392 177.790 176.300 0.164 0.000 1.101 190 D CA -0.001 54.087 54.000 0.146 0.000 0.837 190 D CB 0.386 41.361 40.800 0.291 0.000 0.938 190 D HN 0.004 nan 8.370 nan 0.000 0.508 191 V N 1.594 121.583 119.914 0.126 0.000 2.380 191 V HA -0.205 3.917 4.120 0.003 0.000 0.251 191 V C -0.556 175.606 176.094 0.114 0.000 1.063 191 V CA 1.699 64.099 62.300 0.167 0.000 1.055 191 V CB -1.197 30.723 31.823 0.161 0.000 0.657 191 V HN 0.191 nan 8.190 nan 0.000 0.455 192 P HA -0.159 nan 4.420 nan 0.000 0.214 192 P C 1.936 179.227 177.300 -0.014 0.000 1.163 192 P CA 1.288 64.396 63.100 0.013 0.000 0.883 192 P CB -0.083 31.602 31.700 -0.025 0.000 0.788 193 L N -1.278 119.918 121.223 -0.045 0.000 2.156 193 L HA -0.043 4.298 4.340 0.003 0.000 0.208 193 L C 2.144 178.986 176.870 -0.047 0.000 1.095 193 L CA 1.506 56.241 54.840 -0.174 0.000 0.770 193 L CB -1.351 40.368 42.059 -0.565 0.000 0.914 193 L HN -0.123 nan 8.230 nan 0.000 0.439 194 L N -0.780 120.512 121.223 0.116 0.000 2.083 194 L HA -0.214 4.127 4.340 0.003 0.000 0.209 194 L C 2.368 179.113 176.870 -0.209 0.000 1.083 194 L CA 1.354 56.158 54.840 -0.061 0.000 0.752 194 L CB -0.443 41.478 42.059 -0.230 0.000 0.899 194 L HN 0.339 nan 8.230 nan 0.000 0.433 195 E N -0.342 119.840 120.200 -0.029 0.000 2.274 195 E HA -0.129 4.223 4.350 0.003 0.000 0.194 195 E C 2.139 178.732 176.600 -0.012 0.000 0.996 195 E CA 0.791 57.218 56.400 0.045 0.000 0.840 195 E CB 0.026 29.796 29.700 0.117 0.000 0.772 195 E HN 0.491 nan 8.360 nan 0.000 0.491 196 A N 1.058 123.847 122.820 -0.052 0.000 2.021 196 A HA 0.022 4.344 4.320 0.003 0.000 0.216 196 A C 1.396 178.931 177.584 -0.080 0.000 1.163 196 A CA 0.327 52.328 52.037 -0.060 0.000 0.676 196 A CB -0.141 18.813 19.000 -0.078 0.000 0.818 196 A HN 0.131 nan 8.150 nan 0.000 0.453 197 V N -3.102 116.740 119.914 -0.120 0.000 3.262 197 V HA 0.487 4.609 4.120 0.003 0.000 0.313 197 V C 1.341 177.340 176.094 -0.158 0.000 1.070 197 V CA 0.271 62.486 62.300 -0.141 0.000 1.049 197 V CB 0.628 32.352 31.823 -0.166 0.000 1.157 197 V HN 0.417 nan 8.190 nan 0.000 0.454 198 T N -1.957 112.489 114.554 -0.181 0.000 3.054 198 T HA 0.175 4.527 4.350 0.003 0.000 0.259 198 T C 0.825 175.361 174.700 -0.272 0.000 1.092 198 T CA 0.275 62.264 62.100 -0.185 0.000 1.121 198 T CB -0.097 68.678 68.868 -0.156 0.000 0.912 198 T HN 0.664 nan 8.240 nan 0.000 0.489 199 R N 2.447 122.708 120.500 -0.398 0.000 2.494 199 R HA 0.345 4.687 4.340 0.003 0.000 0.284 199 R C -3.131 172.895 176.300 -0.457 0.000 1.525 199 R CA -1.835 53.987 56.100 -0.462 0.000 1.460 199 R CB 1.085 30.931 30.300 -0.755 0.000 1.134 199 R HN 0.358 nan 8.270 nan 0.000 0.592 200 P HA 0.222 nan 4.420 nan 0.000 0.276 200 P C -0.239 176.702 177.300 -0.599 0.000 1.230 200 P CA -0.150 62.512 63.100 -0.730 0.000 0.776 200 P CB 1.115 31.952 31.700 -1.439 0.000 0.888 201 I N 2.055 122.310 120.570 -0.526 0.000 2.447 201 I HA 0.334 4.505 4.170 0.003 0.000 0.287 201 I C 0.279 176.253 176.117 -0.237 0.000 1.023 201 I CA -1.405 59.675 61.300 -0.366 0.000 1.083 201 I CB 1.385 39.018 38.000 -0.611 0.000 1.245 201 I HN 0.311 nan 8.210 nan 0.000 0.434 202 A N 5.487 128.272 122.820 -0.058 0.000 2.310 202 A HA 0.742 5.063 4.320 0.003 0.000 0.300 202 A C 0.296 177.883 177.584 0.006 0.000 1.269 202 A CA -0.347 51.694 52.037 0.006 0.000 0.909 202 A CB 0.144 19.213 19.000 0.115 0.000 1.144 202 A HN 0.834 nan 8.150 nan 0.000 0.540 203 A N 4.005 126.822 122.820 -0.006 0.000 2.271 203 A HA 0.585 4.906 4.320 0.003 0.000 0.317 203 A C 0.440 178.005 177.584 -0.032 0.000 1.245 203 A CA -0.794 51.242 52.037 -0.002 0.000 0.857 203 A CB -0.005 19.019 19.000 0.040 0.000 1.175 203 A HN 1.021 nan 8.150 nan 0.000 0.512 204 N N 0.615 119.274 118.700 -0.067 0.000 2.714 204 N HA -0.114 4.628 4.740 0.003 0.000 0.252 204 N C -2.428 173.090 175.510 0.013 0.000 1.014 204 N CA 1.085 54.110 53.050 -0.043 0.000 0.735 204 N CB -1.621 36.836 38.487 -0.051 0.000 0.924 204 N HN 0.584 nan 8.380 nan 0.000 0.540 205 P HA 0.019 nan 4.420 nan 0.000 0.269 205 P C 0.500 177.814 177.300 0.024 0.000 1.215 205 P CA 0.056 63.173 63.100 0.029 0.000 0.780 205 P CB 0.618 32.341 31.700 0.038 0.000 0.898 206 S N 2.202 117.916 115.700 0.024 0.000 2.589 206 S HA 0.144 4.616 4.470 0.003 0.000 0.265 206 S C -1.605 173.003 174.600 0.014 0.000 1.342 206 S CA -0.784 57.423 58.200 0.012 0.000 1.005 206 S CB -0.465 62.744 63.200 0.015 0.000 0.909 206 S HN 0.276 nan 8.310 nan 0.000 0.555 207 P HA -0.013 nan 4.420 nan 0.000 0.216 207 P C 1.735 179.037 177.300 0.003 0.000 1.150 207 P CA 1.707 64.809 63.100 0.004 0.000 0.843 207 P CB -0.525 31.175 31.700 0.000 0.000 0.787 208 G N -0.101 108.703 108.800 0.007 0.000 2.421 208 G HA2 -0.252 3.710 3.960 0.003 0.000 0.216 208 G HA3 -0.252 3.710 3.960 0.003 0.000 0.216 208 G C 1.445 176.351 174.900 0.010 0.000 1.171 208 G CA 0.640 45.744 45.100 0.006 0.000 0.775 208 G HN 0.242 nan 8.290 nan 0.000 0.543 209 L N 0.370 121.612 121.223 0.031 0.000 2.156 209 L HA 0.220 4.562 4.340 0.003 0.000 0.208 209 L C 2.692 179.589 176.870 0.044 0.000 1.095 209 L CA 1.673 56.547 54.840 0.057 0.000 0.770 209 L CB -0.480 41.631 42.059 0.087 0.000 0.914 209 L HN 0.221 nan 8.230 nan 0.000 0.439 210 R N -0.336 120.180 120.500 0.027 0.000 2.091 210 R HA -0.248 4.094 4.340 0.003 0.000 0.238 210 R C 2.278 178.570 176.300 -0.014 0.000 1.136 210 R CA 1.896 58.006 56.100 0.017 0.000 0.959 210 R CB -0.234 30.073 30.300 0.012 0.000 0.856 210 R HN 0.624 nan 8.270 nan 0.000 0.437 211 E N 0.315 120.499 120.200 -0.027 0.000 2.051 211 E HA -0.200 4.152 4.350 0.003 0.000 0.192 211 E C 1.942 178.480 176.600 -0.103 0.000 0.991 211 E CA 1.567 57.935 56.400 -0.054 0.000 0.799 211 E CB -0.127 29.546 29.700 -0.044 0.000 0.748 211 E HN 0.422 nan 8.360 nan 0.000 0.449 212 I N 1.059 121.557 120.570 -0.119 0.000 2.226 212 I HA -0.266 3.905 4.170 0.003 0.000 0.245 212 I C 2.581 178.449 176.117 -0.414 0.000 1.100 212 I CA 1.042 62.194 61.300 -0.247 0.000 1.374 212 I CB -0.348 37.532 38.000 -0.201 0.000 1.057 212 I HN 0.235 nan 8.210 nan 0.000 0.413 213 A N 0.237 122.931 122.820 -0.209 0.000 1.865 213 A HA -0.285 4.037 4.320 0.003 0.000 0.217 213 A C 2.265 179.754 177.584 -0.157 0.000 1.191 213 A CA 1.797 53.767 52.037 -0.112 0.000 0.623 213 A CB -0.703 18.375 19.000 0.130 0.000 0.826 213 A HN 0.466 nan 8.150 nan 0.000 0.444 214 Q N -0.727 119.010 119.800 -0.104 0.000 2.084 214 Q HA -0.075 4.266 4.340 0.003 0.000 0.202 214 Q C 2.469 178.388 176.000 -0.135 0.000 0.978 214 Q CA 1.343 57.096 55.803 -0.084 0.000 0.844 214 Q CB -0.430 28.276 28.738 -0.053 0.000 0.898 214 Q HN 0.681 nan 8.270 nan 0.000 0.426 215 A N 1.600 124.312 122.820 -0.181 0.000 1.873 215 A HA -0.217 4.105 4.320 0.003 0.000 0.218 215 A C 1.849 179.293 177.584 -0.234 0.000 1.193 215 A CA 1.589 53.513 52.037 -0.187 0.000 0.629 215 A CB -0.432 18.448 19.000 -0.199 0.000 0.826 215 A HN 0.242 nan 8.150 nan 0.000 0.447 216 R N -1.291 118.967 120.500 -0.404 0.000 2.334 216 R HA 0.252 4.594 4.340 0.003 0.000 0.220 216 R C 1.149 177.289 176.300 -0.267 0.000 0.917 216 R CA 0.475 56.303 56.100 -0.454 0.000 1.073 216 R CB -0.132 29.597 30.300 -0.951 0.000 1.056 216 R HN 0.725 nan 8.270 nan 0.000 0.506 217 G N 0.877 109.586 108.800 -0.152 0.000 2.168 217 G HA2 -0.223 3.739 3.960 0.003 0.000 0.257 217 G HA3 -0.223 3.739 3.960 0.003 0.000 0.257 217 G C -0.335 174.650 174.900 0.142 0.000 0.997 217 G CA -0.143 44.955 45.100 -0.003 0.000 0.708 217 G HN 0.232 nan 8.290 nan 0.000 0.520 218 W N 0.630 121.913 121.300 -0.029 0.000 2.216 218 W HA 0.586 5.248 4.660 0.003 0.000 0.326 218 W C 0.869 177.366 176.519 -0.037 0.000 1.319 218 W CA -1.313 56.007 57.345 -0.041 0.000 1.213 218 W CB 0.307 29.738 29.460 -0.048 0.000 1.171 218 W HN 0.395 nan 8.180 nan 0.000 0.557 219 Q N 1.613 121.511 119.800 0.164 0.000 2.333 219 Q HA 0.232 4.574 4.340 0.003 0.000 0.299 219 Q C -1.128 174.920 176.000 0.080 0.000 1.067 219 Q CA 0.591 56.444 55.803 0.083 0.000 0.943 219 Q CB 0.615 29.374 28.738 0.035 0.000 1.233 219 Q HN 0.269 nan 8.270 nan 0.000 0.401 220 V N 6.011 125.963 119.914 0.064 0.000 2.588 220 V HA 0.558 4.680 4.120 0.003 0.000 0.304 220 V C -0.374 175.743 176.094 0.038 0.000 1.042 220 V CA -0.651 61.680 62.300 0.052 0.000 0.877 220 V CB 1.711 33.562 31.823 0.047 0.000 0.996 220 V HN 0.777 nan 8.190 nan 0.000 0.425 221 I N 3.083 123.670 120.570 0.029 0.000 2.534 221 I HA 0.426 4.598 4.170 0.003 0.000 0.288 221 I C -1.086 175.010 176.117 -0.035 0.000 1.077 221 I CA -0.481 60.828 61.300 0.015 0.000 1.051 221 I CB 2.455 40.486 38.000 0.052 0.000 1.234 221 I HN 0.483 nan 8.210 nan 0.000 0.425 222 D N 7.274 127.645 120.400 -0.050 0.000 2.493 222 D HA 0.283 4.925 4.640 0.003 0.000 0.235 222 D C 1.155 177.365 176.300 -0.149 0.000 1.117 222 D CA -0.142 53.804 54.000 -0.090 0.000 0.930 222 D CB 1.519 42.298 40.800 -0.034 0.000 1.010 222 D HN 0.467 nan 8.370 nan 0.000 0.514 223 L N 1.420 122.454 121.223 -0.316 0.000 2.131 223 L HA -0.061 4.281 4.340 0.003 0.000 0.210 223 L C 0.711 177.391 176.870 -0.316 0.000 1.092 223 L CA 1.306 55.913 54.840 -0.388 0.000 0.759 223 L CB -0.233 41.447 42.059 -0.631 0.000 0.903 223 L HN 0.309 nan 8.230 nan 0.000 0.435 224 F N 0.000 119.974 119.950 0.041 0.000 2.286 224 F HA 0.000 4.529 4.527 0.003 0.000 0.279 224 F CA 0.000 58.022 58.000 0.037 0.000 1.383 224 F CB 0.000 39.022 39.000 0.037 0.000 1.145 224 F HN 0.000 nan 8.300 nan 0.000 0.574