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 1xrj_1_B DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQNE VDYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LNG 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.651 176.600 0.086 0.000 1.382 19 E CA 0.000 56.433 56.400 0.055 0.000 0.976 19 E CB 0.000 29.725 29.700 0.042 0.000 0.812 20 P HA 0.070 nan 4.420 nan 0.000 0.266 20 P C -1.157 176.238 177.300 0.160 0.000 1.195 20 P CA 0.071 63.243 63.100 0.119 0.000 0.768 20 P CB 0.138 31.892 31.700 0.091 0.000 0.838 21 F N 3.802 123.784 119.950 0.054 0.000 2.375 21 F HA 0.311 4.838 4.527 -0.000 0.000 0.362 21 F C -0.656 175.202 175.800 0.096 0.000 1.129 21 F CA -0.672 57.368 58.000 0.067 0.000 1.154 21 F CB 0.205 39.237 39.000 0.053 0.000 1.205 21 F HN 0.053 nan 8.300 nan 0.000 0.513 22 L N 7.329 128.445 121.223 -0.178 0.000 2.276 22 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 22 L C -0.346 176.473 176.870 -0.085 0.000 1.061 22 L CA -0.052 54.786 54.840 -0.002 0.000 0.807 22 L CB 1.148 43.301 42.059 0.157 0.000 1.177 22 L HN 0.458 nan 8.230 nan 0.000 0.429 23 I N 2.801 123.372 120.570 0.002 0.000 2.382 23 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 23 I C 0.580 176.513 176.117 -0.307 0.000 1.002 23 I CA -0.456 60.807 61.300 -0.061 0.000 1.135 23 I CB 1.667 39.730 38.000 0.105 0.000 1.288 23 I HN 0.665 nan 8.210 nan 0.000 0.448 24 G N 5.613 114.007 108.800 -0.676 0.000 2.356 24 G HA2 0.572 4.532 3.960 -0.000 0.000 0.298 24 G HA3 0.572 4.532 3.960 -0.000 0.000 0.298 24 G C -0.778 174.075 174.900 -0.077 0.000 1.145 24 G CA -0.251 44.273 45.100 -0.961 0.000 0.850 24 G HN 0.346 nan 8.290 nan 0.000 0.487 25 V N 1.296 121.122 119.914 -0.147 0.000 2.525 25 V HA 0.649 4.769 4.120 -0.000 0.000 0.299 25 V C 0.051 175.899 176.094 -0.410 0.000 1.034 25 V CA -0.606 61.615 62.300 -0.131 0.000 0.863 25 V CB 1.338 33.089 31.823 -0.121 0.000 0.999 25 V HN 0.836 nan 8.190 nan 0.000 0.423 26 S N 2.404 117.786 115.700 -0.531 0.000 2.810 26 S HA 1.028 5.498 4.470 -0.000 0.000 0.315 26 S C -0.226 173.931 174.600 -0.738 0.000 1.138 26 S CA 0.173 57.968 58.200 -0.674 0.000 0.889 26 S CB 2.075 64.688 63.200 -0.978 0.000 1.236 26 S HN 1.697 nan 8.310 nan 0.000 0.548 27 G N -0.548 107.797 108.800 -0.759 0.000 2.345 27 G HA2 0.424 4.384 3.960 -0.000 0.000 0.310 27 G HA3 0.424 4.384 3.960 -0.000 0.000 0.310 27 G C -0.250 174.510 174.900 -0.234 0.000 1.476 27 G CA -0.227 44.352 45.100 -0.868 0.000 0.978 27 G HN 0.999 nan 8.290 nan 0.000 0.656 28 G N -1.005 107.757 108.800 -0.063 0.000 2.651 28 G HA2 0.563 4.523 3.960 -0.000 0.000 0.260 28 G HA3 0.563 4.523 3.960 -0.000 0.000 0.260 28 G C 0.712 175.550 174.900 -0.103 0.000 1.216 28 G CA 0.775 45.829 45.100 -0.076 0.000 0.913 28 G HN 1.418 nan 8.290 nan 0.000 0.535 29 T N -0.717 113.807 114.554 -0.050 0.000 2.933 29 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 29 T C 1.382 176.044 174.700 -0.063 0.000 1.045 29 T CA 1.481 63.574 62.100 -0.012 0.000 1.143 29 T CB -0.201 68.709 68.868 0.069 0.000 1.003 29 T HN 2.150 nan 8.240 nan 0.000 0.540 30 A N 3.240 126.019 122.820 -0.069 0.000 2.826 30 A HA -0.195 4.125 4.320 -0.000 0.000 0.274 30 A C 1.773 179.304 177.584 -0.090 0.000 1.443 30 A CA 1.613 53.600 52.037 -0.082 0.000 0.833 30 A CB -2.535 16.417 19.000 -0.080 0.000 1.023 30 A HN 1.659 nan 8.150 nan 0.000 0.600 31 S N -2.173 113.464 115.700 -0.105 0.000 2.461 31 S HA 0.376 4.846 4.470 -0.000 0.000 0.228 31 S C 2.110 176.657 174.600 -0.088 0.000 1.005 31 S CA 1.379 59.514 58.200 -0.108 0.000 0.942 31 S CB 0.091 63.197 63.200 -0.157 0.000 0.776 31 S HN 2.535 nan 8.310 nan 0.000 0.514 32 G N 1.127 109.875 108.800 -0.087 0.000 2.183 32 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.168 32 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.168 32 G C 0.693 175.548 174.900 -0.076 0.000 1.008 32 G CA 0.133 45.192 45.100 -0.069 0.000 0.677 32 G HN 0.453 nan 8.290 nan 0.000 0.498 33 K N 0.800 121.137 120.400 -0.105 0.000 2.020 33 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 33 K C 2.594 179.143 176.600 -0.086 0.000 1.050 33 K CA 1.834 58.051 56.287 -0.117 0.000 0.929 33 K CB -0.340 32.063 32.500 -0.162 0.000 0.714 33 K HN 0.286 nan 8.250 nan 0.000 0.443 34 S N 0.770 116.426 115.700 -0.074 0.000 2.356 34 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 34 S C 2.171 176.750 174.600 -0.035 0.000 1.032 34 S CA 1.515 59.685 58.200 -0.050 0.000 1.005 34 S CB -0.270 62.907 63.200 -0.037 0.000 0.867 34 S HN 0.332 nan 8.310 nan 0.000 0.449 35 S N 0.613 116.291 115.700 -0.036 0.000 2.383 35 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 35 S C 1.895 176.483 174.600 -0.020 0.000 1.026 35 S CA 0.984 59.169 58.200 -0.025 0.000 0.981 35 S CB -0.341 62.843 63.200 -0.028 0.000 0.818 35 S HN 0.293 nan 8.310 nan 0.000 0.472 36 V N 1.046 120.944 119.914 -0.026 0.000 2.261 36 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 36 V C 2.637 178.726 176.094 -0.009 0.000 1.047 36 V CA 1.978 64.268 62.300 -0.017 0.000 1.015 36 V CB -0.993 30.817 31.823 -0.022 0.000 0.642 36 V HN 0.655 nan 8.190 nan 0.000 0.446 37 C N 0.135 119.424 119.300 -0.017 0.000 2.429 37 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 37 C C 3.088 178.078 174.990 0.000 0.000 1.262 37 C CA 0.750 59.763 59.018 -0.008 0.000 1.733 37 C CB -1.402 26.326 27.740 -0.021 0.000 2.010 37 C HN 0.644 nan 8.230 nan 0.000 0.483 38 A N 0.732 123.550 122.820 -0.004 0.000 1.902 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 38 A C 2.076 179.662 177.584 0.004 0.000 1.181 38 A CA 2.327 54.365 52.037 0.002 0.000 0.623 38 A CB -0.532 18.468 19.000 0.000 0.000 0.818 38 A HN 0.586 nan 8.150 nan 0.000 0.443 39 K N 0.233 120.635 120.400 0.002 0.000 2.026 39 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 39 K C 1.632 178.237 176.600 0.009 0.000 1.048 39 K CA 1.733 58.023 56.287 0.005 0.000 0.929 39 K CB -0.540 31.962 32.500 0.003 0.000 0.713 39 K HN 0.493 nan 8.250 nan 0.000 0.439 40 I N -0.027 120.550 120.570 0.012 0.000 2.127 40 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 40 I C 2.101 178.229 176.117 0.018 0.000 1.075 40 I CA 1.212 62.524 61.300 0.019 0.000 1.334 40 I CB -0.321 37.696 38.000 0.028 0.000 1.040 40 I HN -0.019 nan 8.210 nan 0.000 0.405 41 V N 0.489 120.412 119.914 0.016 0.000 2.407 41 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 41 V C 2.478 178.576 176.094 0.008 0.000 1.055 41 V CA 1.777 64.085 62.300 0.012 0.000 1.049 41 V CB -0.691 31.137 31.823 0.009 0.000 0.662 41 V HN 0.515 nan 8.190 nan 0.000 0.455 42 Q N -0.018 119.786 119.800 0.008 0.000 2.046 42 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 42 Q C 2.179 178.184 176.000 0.007 0.000 0.975 42 Q CA 1.768 57.575 55.803 0.007 0.000 0.836 42 Q CB -0.278 28.465 28.738 0.007 0.000 0.896 42 Q HN 0.609 nan 8.270 nan 0.000 0.428 43 L N 0.404 121.632 121.223 0.009 0.000 2.201 43 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 43 L C 2.193 179.068 176.870 0.008 0.000 1.105 43 L CA 0.479 55.324 54.840 0.009 0.000 0.775 43 L CB -0.225 41.840 42.059 0.011 0.000 0.913 43 L HN 0.168 nan 8.230 nan 0.000 0.440 44 L N -0.210 121.018 121.223 0.008 0.000 2.599 44 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 44 L C 1.328 178.200 176.870 0.003 0.000 1.141 44 L CA 0.322 55.166 54.840 0.006 0.000 0.877 44 L CB -0.505 41.558 42.059 0.008 0.000 1.009 44 L HN 0.443 nan 8.230 nan 0.000 0.447 45 G N 0.149 108.952 108.800 0.004 0.000 2.249 45 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 45 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 45 G C 0.836 175.737 174.900 0.002 0.000 1.036 45 G CA 0.181 45.283 45.100 0.004 0.000 0.824 45 G HN 0.343 nan 8.290 nan 0.000 0.504 46 Q N -0.369 119.430 119.800 -0.001 0.000 2.354 46 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 46 Q C 1.844 177.837 176.000 -0.013 0.000 0.933 46 Q CA 0.414 56.212 55.803 -0.009 0.000 0.901 46 Q CB -0.089 28.641 28.738 -0.012 0.000 1.007 46 Q HN 0.614 nan 8.270 nan 0.000 0.495 47 N N 1.162 119.860 118.700 -0.003 0.000 2.501 47 N HA -0.059 4.681 4.740 -0.000 0.000 0.195 47 N C 0.683 176.205 175.510 0.020 0.000 1.213 47 N CA 0.461 53.515 53.050 0.007 0.000 0.864 47 N CB 0.391 38.887 38.487 0.014 0.000 0.999 47 N HN 0.293 nan 8.380 nan 0.000 0.454 48 E N -0.536 119.673 120.200 0.015 0.000 2.441 48 E HA 0.124 4.474 4.350 -0.000 0.000 0.212 48 E C 0.488 177.102 176.600 0.022 0.000 0.840 48 E CA 0.056 56.468 56.400 0.021 0.000 1.143 48 E CB 0.537 30.245 29.700 0.014 0.000 1.153 48 E HN -0.035 nan 8.360 nan 0.000 0.539 49 V N 3.113 123.034 119.914 0.011 0.000 2.963 49 V HA -0.027 4.093 4.120 -0.000 0.000 0.306 49 V C 0.478 176.586 176.094 0.023 0.000 1.077 49 V CA -0.331 61.974 62.300 0.008 0.000 1.124 49 V CB 0.464 32.284 31.823 -0.005 0.000 0.987 49 V HN 0.081 nan 8.190 nan 0.000 0.487 50 D N 1.261 121.675 120.400 0.025 0.000 2.443 50 D HA -0.021 4.619 4.640 -0.000 0.000 0.239 50 D C 0.639 176.978 176.300 0.066 0.000 1.136 50 D CA 0.286 54.316 54.000 0.051 0.000 0.879 50 D CB 0.381 41.188 40.800 0.011 0.000 1.195 50 D HN 0.487 nan 8.370 nan 0.000 0.443 51 Y N 2.291 122.573 120.300 -0.030 0.000 2.139 51 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 51 Y C 2.098 177.954 175.900 -0.074 0.000 1.179 51 Y CA 1.656 59.756 58.100 0.001 0.000 1.161 51 Y CB 0.088 38.569 38.460 0.036 0.000 0.970 51 Y HN 0.486 nan 8.280 nan 0.000 0.511 52 R N -0.959 119.461 120.500 -0.133 0.000 2.299 52 R HA -0.051 4.289 4.340 -0.000 0.000 0.197 52 R C 1.127 177.311 176.300 -0.192 0.000 0.971 52 R CA 0.576 56.379 56.100 -0.495 0.000 1.030 52 R CB 0.029 29.949 30.300 -0.634 0.000 0.932 52 R HN 0.229 nan 8.270 nan 0.000 0.477 53 Q N 0.361 120.114 119.800 -0.079 0.000 2.247 53 Q HA 0.125 4.465 4.340 -0.000 0.000 0.211 53 Q C -0.527 175.467 176.000 -0.010 0.000 0.861 53 Q CA 0.127 55.910 55.803 -0.034 0.000 0.949 53 Q CB 0.551 29.274 28.738 -0.025 0.000 1.115 53 Q HN -0.162 nan 8.270 nan 0.000 0.507 54 K N 0.888 121.282 120.400 -0.010 0.000 2.466 54 K HA -0.057 4.263 4.320 -0.000 0.000 0.278 54 K C 0.733 177.344 176.600 0.017 0.000 1.048 54 K CA 0.571 56.851 56.287 -0.012 0.000 1.088 54 K CB 0.287 32.764 32.500 -0.040 0.000 0.884 54 K HN 0.195 nan 8.250 nan 0.000 0.478 55 Q N 1.017 120.825 119.800 0.013 0.000 2.339 55 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 55 Q C -0.367 175.656 176.000 0.038 0.000 0.925 55 Q CA 0.452 56.270 55.803 0.026 0.000 0.898 55 Q CB 0.774 29.521 28.738 0.015 0.000 1.013 55 Q HN 0.265 nan 8.270 nan 0.000 0.504 56 V N 1.802 121.733 119.914 0.029 0.000 2.483 56 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 56 V C -0.333 175.781 176.094 0.032 0.000 1.027 56 V CA -0.785 61.541 62.300 0.043 0.000 0.855 56 V CB 1.630 33.476 31.823 0.037 0.000 0.995 56 V HN 0.017 nan 8.190 nan 0.000 0.424 57 V N 2.903 122.848 119.914 0.052 0.000 3.046 57 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 57 V C -0.645 175.489 176.094 0.065 0.000 1.104 57 V CA -0.934 61.391 62.300 0.042 0.000 1.006 57 V CB 2.403 34.256 31.823 0.049 0.000 1.058 57 V HN 0.642 nan 8.190 nan 0.000 0.440 58 I N 2.490 123.093 120.570 0.055 0.000 2.406 58 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 58 I C -1.156 175.017 176.117 0.094 0.000 0.999 58 I CA -0.549 60.790 61.300 0.064 0.000 1.124 58 I CB 1.835 39.853 38.000 0.031 0.000 1.289 58 I HN 0.428 nan 8.210 nan 0.000 0.441 59 L N 5.125 126.431 121.223 0.140 0.000 2.341 59 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 59 L C -0.189 176.711 176.870 0.050 0.000 1.005 59 L CA 0.085 55.056 54.840 0.218 0.000 0.818 59 L CB 2.013 44.355 42.059 0.472 0.000 1.259 59 L HN 0.483 nan 8.230 nan 0.000 0.418 60 S N 1.405 117.144 115.700 0.066 0.000 2.451 60 S HA 0.238 4.708 4.470 -0.000 0.000 0.301 60 S C 0.687 175.298 174.600 0.018 0.000 1.116 60 S CA -0.489 57.670 58.200 -0.068 0.000 1.093 60 S CB 1.687 64.907 63.200 0.035 0.000 1.017 60 S HN 0.700 nan 8.310 nan 0.000 0.482 61 Q N 2.022 121.658 119.800 -0.274 0.000 2.170 61 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 61 Q C 1.089 177.216 176.000 0.211 0.000 0.976 61 Q CA 2.161 57.934 55.803 -0.049 0.000 0.858 61 Q CB -0.109 28.398 28.738 -0.385 0.000 0.907 61 Q HN 0.866 nan 8.270 nan 0.000 0.433 62 D N -0.989 119.500 120.400 0.149 0.000 2.309 62 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 62 D C 1.465 177.782 176.300 0.029 0.000 0.968 62 D CA 1.146 55.225 54.000 0.132 0.000 0.882 62 D CB -0.233 40.846 40.800 0.465 0.000 0.918 62 D HN 0.020 nan 8.370 nan 0.000 0.503 63 S N -0.763 114.979 115.700 0.070 0.000 2.474 63 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 63 S C 0.576 174.999 174.600 -0.294 0.000 0.997 63 S CA 0.380 58.505 58.200 -0.125 0.000 0.949 63 S CB -0.330 62.712 63.200 -0.263 0.000 0.766 63 S HN 0.324 nan 8.310 nan 0.000 0.517 64 F N 0.081 120.057 119.950 0.044 0.000 2.668 64 F HA 0.363 4.890 4.527 -0.000 0.000 0.297 64 F C 0.315 176.126 175.800 0.019 0.000 1.124 64 F CA -1.154 56.891 58.000 0.075 0.000 1.353 64 F CB -0.561 38.523 39.000 0.141 0.000 0.992 64 F HN 0.074 nan 8.300 nan 0.000 0.524 65 Y N 1.292 121.529 120.300 -0.106 0.000 2.597 65 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 65 Y C 1.258 177.091 175.900 -0.111 0.000 1.216 65 Y CA -0.307 57.575 58.100 -0.363 0.000 1.463 65 Y CB 0.491 38.307 38.460 -1.072 0.000 1.303 65 Y HN -0.025 nan 8.280 nan 0.000 0.576 66 R N 1.289 121.891 120.500 0.171 0.000 2.738 66 R HA 0.207 4.547 4.340 -0.000 0.000 0.268 66 R C -0.895 175.491 176.300 0.143 0.000 1.062 66 R CA -0.597 55.593 56.100 0.149 0.000 1.158 66 R CB 0.422 30.802 30.300 0.133 0.000 1.046 66 R HN 0.364 nan 8.270 nan 0.000 0.493 67 V N 4.420 124.394 119.914 0.100 0.000 2.508 67 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 67 V C 0.564 176.664 176.094 0.010 0.000 1.041 67 V CA 0.037 62.377 62.300 0.066 0.000 1.016 67 V CB 0.498 32.346 31.823 0.042 0.000 0.984 67 V HN 0.464 nan 8.190 nan 0.000 0.478 68 L N 5.017 126.220 121.223 -0.034 0.000 2.395 68 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 68 L C 1.058 177.861 176.870 -0.111 0.000 1.133 68 L CA -0.307 54.443 54.840 -0.150 0.000 0.812 68 L CB 1.416 43.318 42.059 -0.262 0.000 1.125 68 L HN 0.821 nan 8.230 nan 0.000 0.452 69 T N -1.575 112.905 114.554 -0.124 0.000 2.770 69 T HA 0.147 4.497 4.350 -0.000 0.000 0.281 69 T C 1.218 175.866 174.700 -0.087 0.000 0.981 69 T CA -0.459 61.595 62.100 -0.078 0.000 0.955 69 T CB 1.131 69.966 68.868 -0.055 0.000 1.060 69 T HN 0.544 nan 8.240 nan 0.000 0.531 70 S N 0.876 116.541 115.700 -0.058 0.000 2.351 70 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 70 S C 2.051 176.616 174.600 -0.059 0.000 1.035 70 S CA 1.835 60.005 58.200 -0.051 0.000 1.031 70 S CB -0.639 62.541 63.200 -0.032 0.000 0.928 70 S HN 0.938 nan 8.310 nan 0.000 0.433 71 E N 1.247 121.416 120.200 -0.051 0.000 2.208 71 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 71 E C 1.978 178.535 176.600 -0.071 0.000 0.988 71 E CA 0.835 57.209 56.400 -0.043 0.000 0.828 71 E CB -0.347 29.341 29.700 -0.021 0.000 0.763 71 E HN 0.553 nan 8.360 nan 0.000 0.478 72 Q N 1.075 120.799 119.800 -0.126 0.000 2.046 72 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 72 Q C 2.150 177.935 176.000 -0.357 0.000 0.975 72 Q CA 1.527 57.169 55.803 -0.268 0.000 0.836 72 Q CB -0.136 28.336 28.738 -0.443 0.000 0.896 72 Q HN 0.206 nan 8.270 nan 0.000 0.428 73 K N 0.585 120.828 120.400 -0.263 0.000 2.097 73 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 73 K C 2.021 178.534 176.600 -0.144 0.000 1.049 73 K CA 1.036 57.200 56.287 -0.206 0.000 0.933 73 K CB -0.108 32.325 32.500 -0.112 0.000 0.717 73 K HN 0.169 nan 8.250 nan 0.000 0.442 74 A N 1.556 124.320 122.820 -0.094 0.000 1.883 74 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 74 A C 1.921 179.481 177.584 -0.041 0.000 1.186 74 A CA 1.737 53.745 52.037 -0.049 0.000 0.624 74 A CB -0.413 18.569 19.000 -0.029 0.000 0.822 74 A HN 0.288 nan 8.150 nan 0.000 0.444 75 K N -0.479 119.895 120.400 -0.043 0.000 2.057 75 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 75 K C 2.323 178.919 176.600 -0.007 0.000 1.049 75 K CA 1.104 57.394 56.287 0.005 0.000 0.931 75 K CB -0.354 32.176 32.500 0.051 0.000 0.714 75 K HN 0.453 nan 8.250 nan 0.000 0.440 76 A N 1.601 124.353 122.820 -0.112 0.000 1.940 76 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 76 A C 2.062 179.524 177.584 -0.204 0.000 1.176 76 A CA 1.242 53.170 52.037 -0.181 0.000 0.631 76 A CB -0.649 18.096 19.000 -0.424 0.000 0.814 76 A HN 0.194 nan 8.150 nan 0.000 0.446 77 L N -1.316 119.825 121.223 -0.136 0.000 2.353 77 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 77 L C 1.782 178.692 176.870 0.066 0.000 1.133 77 L CA 1.309 56.161 54.840 0.019 0.000 0.798 77 L CB -0.254 41.825 42.059 0.034 0.000 0.922 77 L HN 0.382 nan 8.230 nan 0.000 0.445 78 K N -0.539 119.894 120.400 0.056 0.000 2.373 78 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 78 K C 0.965 177.637 176.600 0.121 0.000 1.025 78 K CA 0.463 56.799 56.287 0.081 0.000 1.115 78 K CB 0.809 33.349 32.500 0.066 0.000 0.858 78 K HN 0.241 nan 8.250 nan 0.000 0.525 79 G N 2.304 111.194 108.800 0.150 0.000 2.221 79 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 79 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 79 G C 0.242 175.315 174.900 0.289 0.000 1.041 79 G CA 0.214 45.449 45.100 0.226 0.000 0.807 79 G HN 0.440 nan 8.290 nan 0.000 0.502 80 Q N -1.547 118.394 119.800 0.234 0.000 2.179 80 Q HA 0.434 4.774 4.340 -0.000 0.000 0.213 80 Q C 0.024 176.093 176.000 0.115 0.000 0.833 80 Q CA -0.392 55.596 55.803 0.307 0.000 0.990 80 Q CB 0.729 29.582 28.738 0.191 0.000 1.132 80 Q HN 0.506 nan 8.270 nan 0.000 0.493 81 F N 0.917 120.673 119.950 -0.323 0.000 2.480 81 F HA 0.400 4.927 4.527 -0.000 0.000 0.329 81 F C -0.211 174.842 175.800 -1.246 0.000 1.091 81 F CA -1.238 56.301 58.000 -0.767 0.000 0.972 81 F CB 1.145 39.636 39.000 -0.849 0.000 1.150 81 F HN -0.175 nan 8.300 nan 0.000 0.467 82 N N 5.378 122.820 118.700 -2.096 0.000 2.555 82 N HA 0.091 4.831 4.740 -0.000 0.000 0.244 82 N C -0.204 174.767 175.510 -0.898 0.000 1.114 82 N CA 0.127 52.261 53.050 -1.526 0.000 0.963 82 N CB -0.303 37.511 38.487 -1.122 0.000 1.276 82 N HN 0.590 nan 8.380 nan 0.000 0.510 83 F N 0.677 120.488 119.950 -0.231 0.000 2.773 83 F HA 0.168 4.695 4.527 -0.000 0.000 0.304 83 F C 0.753 176.646 175.800 0.155 0.000 1.129 83 F CA -0.084 57.919 58.000 0.005 0.000 1.378 83 F CB 0.569 39.544 39.000 -0.041 0.000 1.095 83 F HN 0.337 nan 8.300 nan 0.000 0.565 84 D N -2.653 117.896 120.400 0.249 0.000 2.433 84 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 84 D C 0.632 177.069 176.300 0.229 0.000 1.114 84 D CA 0.144 54.337 54.000 0.322 0.000 0.837 84 D CB 0.182 41.169 40.800 0.310 0.000 0.984 84 D HN 0.115 nan 8.370 nan 0.000 0.505 85 H N 0.535 119.603 119.070 -0.005 0.000 2.511 85 H HA 0.132 4.688 4.556 -0.000 0.000 0.346 85 H C -1.732 173.460 175.328 -0.226 0.000 1.128 85 H CA -1.793 54.103 56.048 -0.253 0.000 1.342 85 H CB 1.879 31.493 29.762 -0.247 0.000 1.470 85 H HN -0.219 nan 8.280 nan 0.000 0.546 86 P HA -0.152 nan 4.420 nan 0.000 0.217 86 P C 0.751 178.129 177.300 0.129 0.000 1.148 86 P CA 1.278 64.189 63.100 -0.315 0.000 0.828 86 P CB 0.341 31.549 31.700 -0.820 0.000 0.783 87 D N -0.989 119.584 120.400 0.288 0.000 2.309 87 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 87 D C 1.812 178.184 176.300 0.121 0.000 0.968 87 D CA 1.032 55.129 54.000 0.161 0.000 0.882 87 D CB -0.504 40.300 40.800 0.007 0.000 0.918 87 D HN 0.133 nan 8.370 nan 0.000 0.503 88 A N -0.158 122.733 122.820 0.118 0.000 2.119 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 88 A C 0.630 178.193 177.584 -0.035 0.000 1.153 88 A CA 0.435 52.512 52.037 0.067 0.000 0.692 88 A CB -0.238 18.796 19.000 0.057 0.000 0.799 88 A HN 0.043 nan 8.150 nan 0.000 0.458 89 F N -0.721 119.287 119.950 0.097 0.000 2.432 89 F HA 0.400 4.927 4.527 0.000 0.000 0.329 89 F C 0.337 176.176 175.800 0.065 0.000 1.076 89 F CA -1.421 56.593 58.000 0.022 0.000 1.018 89 F CB 0.778 39.726 39.000 -0.087 0.000 1.201 89 F HN -0.071 nan 8.300 nan 0.000 0.489 90 D N 1.738 122.310 120.400 0.286 0.000 2.522 90 D HA 0.078 4.718 4.640 -0.000 0.000 0.218 90 D C 0.663 177.055 176.300 0.154 0.000 1.149 90 D CA 0.112 54.235 54.000 0.204 0.000 0.981 90 D CB -0.163 40.771 40.800 0.224 0.000 1.041 90 D HN 0.369 nan 8.370 nan 0.000 0.518 91 N N 2.227 120.995 118.700 0.112 0.000 2.223 91 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 91 N C 1.426 176.921 175.510 -0.025 0.000 1.016 91 N CA 0.563 53.630 53.050 0.028 0.000 0.863 91 N CB 0.132 38.648 38.487 0.049 0.000 0.983 91 N HN 0.648 nan 8.380 nan 0.000 0.429 92 E N 0.719 120.926 120.200 0.011 0.000 2.072 92 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 92 E C 1.943 178.533 176.600 -0.017 0.000 0.985 92 E CA 0.516 56.911 56.400 -0.009 0.000 0.801 92 E CB -0.043 29.666 29.700 0.016 0.000 0.750 92 E HN 0.083 nan 8.360 nan 0.000 0.452 93 L N 1.136 122.382 121.223 0.038 0.000 2.131 93 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 93 L C 2.041 178.876 176.870 -0.059 0.000 1.092 93 L CA 1.433 56.327 54.840 0.090 0.000 0.759 93 L CB -0.277 41.943 42.059 0.267 0.000 0.903 93 L HN 0.269 nan 8.230 nan 0.000 0.435 94 I N -1.421 118.975 120.570 -0.290 0.000 2.142 94 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 94 I C 2.335 178.189 176.117 -0.439 0.000 1.078 94 I CA 1.155 62.043 61.300 -0.688 0.000 1.343 94 I CB -0.399 37.241 38.000 -0.600 0.000 1.046 94 I HN 0.303 nan 8.210 nan 0.000 0.405 95 L N 0.998 122.048 121.223 -0.288 0.000 2.017 95 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 95 L C 2.474 179.236 176.870 -0.180 0.000 1.073 95 L CA 1.916 56.609 54.840 -0.245 0.000 0.745 95 L CB -0.674 41.278 42.059 -0.179 0.000 0.894 95 L HN 0.052 nan 8.230 nan 0.000 0.432 96 K N -0.913 119.417 120.400 -0.116 0.000 2.063 96 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 96 K C 1.997 178.566 176.600 -0.052 0.000 1.048 96 K CA 1.924 58.173 56.287 -0.064 0.000 0.928 96 K CB -1.015 31.473 32.500 -0.020 0.000 0.713 96 K HN 0.409 nan 8.250 nan 0.000 0.442 97 T N 2.600 117.128 114.554 -0.044 0.000 2.708 97 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 97 T C 2.114 176.789 174.700 -0.041 0.000 1.037 97 T CA 1.012 63.119 62.100 0.011 0.000 1.146 97 T CB -0.245 68.702 68.868 0.131 0.000 0.865 97 T HN 0.093 nan 8.240 nan 0.000 0.435 98 L N 0.430 121.566 121.223 -0.145 0.000 2.046 98 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 98 L C 2.711 179.512 176.870 -0.115 0.000 1.077 98 L CA 1.462 56.204 54.840 -0.162 0.000 0.747 98 L CB -0.483 41.383 42.059 -0.322 0.000 0.896 98 L HN 0.243 nan 8.230 nan 0.000 0.432 99 K N 0.038 120.365 120.400 -0.122 0.000 2.057 99 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 99 K C 2.002 178.571 176.600 -0.051 0.000 1.049 99 K CA 1.540 57.772 56.287 -0.092 0.000 0.931 99 K CB -0.116 32.329 32.500 -0.091 0.000 0.714 99 K HN 0.351 nan 8.250 nan 0.000 0.440 100 E N 0.638 120.818 120.200 -0.034 0.000 2.110 100 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 100 E C 2.014 178.614 176.600 0.000 0.000 0.988 100 E CA 0.864 57.257 56.400 -0.011 0.000 0.804 100 E CB -0.046 29.654 29.700 0.001 0.000 0.745 100 E HN 0.283 nan 8.360 nan 0.000 0.458 101 I N 1.115 121.687 120.570 0.003 0.000 2.252 101 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 101 I C 2.731 178.860 176.117 0.020 0.000 1.102 101 I CA 1.528 62.842 61.300 0.023 0.000 1.385 101 I CB -0.443 37.580 38.000 0.038 0.000 1.064 101 I HN 0.244 nan 8.210 nan 0.000 0.414 102 T N -2.125 112.428 114.554 -0.002 0.000 2.962 102 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 102 T C 1.372 176.073 174.700 0.003 0.000 1.088 102 T CA 0.994 63.092 62.100 -0.003 0.000 1.127 102 T CB -0.373 68.475 68.868 -0.033 0.000 0.883 102 T HN 0.426 nan 8.240 nan 0.000 0.493 103 E N 0.891 121.091 120.200 0.001 0.000 2.489 103 E HA 0.320 4.670 4.350 -0.000 0.000 0.193 103 E C 1.387 177.997 176.600 0.017 0.000 1.057 103 E CA 0.054 56.457 56.400 0.004 0.000 0.866 103 E CB -0.186 29.512 29.700 -0.002 0.000 0.916 103 E HN 0.680 nan 8.360 nan 0.000 0.500 104 G N 2.266 111.082 108.800 0.026 0.000 2.147 104 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 104 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 104 G C -0.076 174.848 174.900 0.040 0.000 1.005 104 G CA 0.212 45.336 45.100 0.039 0.000 0.713 104 G HN 0.161 nan 8.290 nan 0.000 0.515 105 K N 0.321 120.739 120.400 0.030 0.000 2.110 105 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 105 K C 0.264 176.875 176.600 0.018 0.000 0.975 105 K CA -0.486 55.816 56.287 0.025 0.000 0.895 105 K CB 1.127 33.636 32.500 0.014 0.000 1.060 105 K HN 0.064 nan 8.250 nan 0.000 0.448 106 T N 1.906 116.462 114.554 0.002 0.000 2.851 106 T HA 0.233 4.583 4.350 -0.000 0.000 0.298 106 T C -0.022 174.638 174.700 -0.067 0.000 0.977 106 T CA -0.650 61.412 62.100 -0.063 0.000 1.126 106 T CB 0.427 69.223 68.868 -0.120 0.000 0.916 106 T HN 0.418 nan 8.240 nan 0.000 0.529 107 V N 1.595 121.467 119.914 -0.071 0.000 3.046 107 V HA 0.696 4.816 4.120 -0.000 0.000 0.316 107 V C -0.905 175.163 176.094 -0.043 0.000 1.104 107 V CA -1.158 61.126 62.300 -0.027 0.000 1.006 107 V CB 2.148 33.991 31.823 0.033 0.000 1.058 107 V HN 0.541 nan 8.190 nan 0.000 0.440 108 Q N 2.229 122.024 119.800 -0.010 0.000 2.325 108 Q HA 0.631 4.971 4.340 -0.000 0.000 0.262 108 Q C -0.992 175.011 176.000 0.005 0.000 0.968 108 Q CA -0.162 55.633 55.803 -0.015 0.000 0.877 108 Q CB 2.155 30.885 28.738 -0.014 0.000 1.253 108 Q HN 0.821 nan 8.270 nan 0.000 0.448 109 I N 4.321 124.882 120.570 -0.016 0.000 2.404 109 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 109 I C -2.151 173.886 176.117 -0.134 0.000 0.992 109 I CA -2.237 59.013 61.300 -0.083 0.000 1.149 109 I CB 1.985 39.962 38.000 -0.038 0.000 1.315 109 I HN 0.220 nan 8.210 nan 0.000 0.446 110 P HA 0.120 nan 4.420 nan 0.000 0.272 110 P C -0.961 176.260 177.300 -0.131 0.000 1.240 110 P CA -0.239 62.763 63.100 -0.164 0.000 0.791 110 P CB 0.695 32.281 31.700 -0.190 0.000 0.978 111 V N 2.248 122.125 119.914 -0.062 0.000 2.378 111 V HA 0.256 4.376 4.120 -0.000 0.000 0.288 111 V C -0.694 175.391 176.094 -0.014 0.000 1.016 111 V CA -0.507 61.774 62.300 -0.032 0.000 0.840 111 V CB 0.735 32.541 31.823 -0.028 0.000 0.994 111 V HN 0.406 nan 8.190 nan 0.000 0.431 112 Y N 3.437 123.635 120.300 -0.169 0.000 2.334 112 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 112 Y C 0.080 175.782 175.900 -0.330 0.000 1.130 112 Y CA -0.650 57.291 58.100 -0.265 0.000 1.163 112 Y CB 1.473 39.730 38.460 -0.338 0.000 1.207 112 Y HN 0.635 nan 8.280 nan 0.000 0.471 113 D N 5.078 124.928 120.400 -0.917 0.000 2.453 113 D HA 0.112 4.752 4.640 -0.000 0.000 0.238 113 D C -0.011 175.779 176.300 -0.849 0.000 1.088 113 D CA -0.198 53.421 54.000 -0.636 0.000 0.854 113 D CB 0.420 40.962 40.800 -0.431 0.000 1.076 113 D HN 0.599 nan 8.370 nan 0.000 0.533 114 F N 1.982 121.700 119.950 -0.386 0.000 2.365 114 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 114 F C 2.313 177.805 175.800 -0.512 0.000 1.090 114 F CA 0.279 58.056 58.000 -0.372 0.000 1.408 114 F CB 0.146 39.049 39.000 -0.162 0.000 1.060 114 F HN 0.300 nan 8.300 nan 0.000 0.534 115 V N -0.682 119.087 119.914 -0.241 0.000 2.379 115 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 115 V C 2.044 177.909 176.094 -0.382 0.000 1.044 115 V CA 2.044 64.189 62.300 -0.259 0.000 1.036 115 V CB -0.728 31.010 31.823 -0.142 0.000 0.664 115 V HN 0.445 nan 8.190 nan 0.000 0.453 116 S N -2.263 113.209 115.700 -0.380 0.000 2.540 116 S HA 0.057 4.527 4.470 -0.000 0.000 0.218 116 S C 0.637 175.087 174.600 -0.250 0.000 0.977 116 S CA -0.199 57.841 58.200 -0.268 0.000 0.918 116 S CB -0.243 62.843 63.200 -0.190 0.000 0.806 116 S HN 0.667 nan 8.310 nan 0.000 0.496 117 H N 1.720 120.589 119.070 -0.336 0.000 2.770 117 H HA -0.136 4.420 4.556 -0.000 0.000 0.309 117 H C 0.078 175.175 175.328 -0.384 0.000 1.206 117 H CA 1.082 56.915 56.048 -0.358 0.000 1.147 117 H CB -2.336 27.357 29.762 -0.115 0.000 1.422 117 H HN 0.808 nan 8.280 nan 0.000 0.420 118 S N -0.966 114.385 115.700 -0.581 0.000 2.618 118 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 118 S C -0.154 174.173 174.600 -0.456 0.000 1.138 118 S CA -1.256 56.728 58.200 -0.359 0.000 0.844 118 S CB 3.510 66.594 63.200 -0.194 0.000 1.127 118 S HN 0.417 nan 8.310 nan 0.000 0.474 119 R N 1.085 121.501 120.500 -0.140 0.000 2.308 119 R HA 0.361 4.701 4.340 -0.000 0.000 0.305 119 R C -0.294 175.948 176.300 -0.097 0.000 1.053 119 R CA -0.427 55.640 56.100 -0.055 0.000 0.957 119 R CB 0.504 30.835 30.300 0.051 0.000 1.022 119 R HN 0.669 nan 8.270 nan 0.000 0.461 120 K N 2.583 122.921 120.400 -0.104 0.000 2.120 120 K HA 0.027 4.347 4.320 -0.000 0.000 0.245 120 K C 0.636 177.205 176.600 -0.053 0.000 1.024 120 K CA -0.310 55.926 56.287 -0.086 0.000 0.906 120 K CB 0.738 33.187 32.500 -0.084 0.000 1.051 120 K HN 0.649 nan 8.250 nan 0.000 0.491 121 E N 1.086 121.259 120.200 -0.045 0.000 2.230 121 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 121 E C -0.340 176.245 176.600 -0.026 0.000 0.987 121 E CA 0.561 56.942 56.400 -0.031 0.000 0.841 121 E CB 0.268 29.951 29.700 -0.028 0.000 0.783 121 E HN 0.487 nan 8.360 nan 0.000 0.481 122 E N 1.498 121.681 120.200 -0.028 0.000 2.383 122 E HA 0.114 4.464 4.350 -0.000 0.000 0.264 122 E C 0.066 176.655 176.600 -0.019 0.000 1.050 122 E CA 0.159 56.547 56.400 -0.021 0.000 0.896 122 E CB 0.976 30.664 29.700 -0.020 0.000 0.982 122 E HN 0.013 nan 8.360 nan 0.000 0.424 123 T N -2.186 112.362 114.554 -0.010 0.000 2.901 123 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 123 T C -0.640 174.069 174.700 0.016 0.000 1.084 123 T CA -0.916 61.179 62.100 -0.008 0.000 1.008 123 T CB 1.294 70.153 68.868 -0.015 0.000 1.170 123 T HN 0.159 nan 8.240 nan 0.000 0.509 124 V N 1.789 121.718 119.914 0.025 0.000 2.409 124 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 124 V C 0.210 176.336 176.094 0.054 0.000 1.020 124 V CA -0.630 61.716 62.300 0.077 0.000 0.848 124 V CB 1.617 33.498 31.823 0.097 0.000 0.990 124 V HN 1.138 nan 8.190 nan 0.000 0.430 125 T N 4.827 119.422 114.554 0.068 0.000 2.771 125 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 125 T C -0.157 174.499 174.700 -0.073 0.000 0.954 125 T CA -0.186 61.874 62.100 -0.066 0.000 1.045 125 T CB 1.240 70.007 68.868 -0.167 0.000 0.917 125 T HN 0.356 nan 8.240 nan 0.000 0.484 126 V N 5.194 125.026 119.914 -0.137 0.000 2.334 126 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 126 V C -0.667 175.345 176.094 -0.136 0.000 1.016 126 V CA -0.954 61.317 62.300 -0.048 0.000 0.832 126 V CB -0.007 31.834 31.823 0.031 0.000 0.999 126 V HN 0.765 nan 8.190 nan 0.000 0.439 127 Y N 4.782 125.121 120.300 0.065 0.000 2.298 127 Y HA 0.378 4.928 4.550 -0.000 0.000 0.329 127 Y C -1.707 174.222 175.900 0.048 0.000 1.293 127 Y CA -2.496 55.639 58.100 0.058 0.000 1.388 127 Y CB 0.063 38.559 38.460 0.060 0.000 1.309 127 Y HN 0.449 nan 8.280 nan 0.000 0.544 128 P HA 0.064 nan 4.420 nan 0.000 0.258 128 P C -1.088 176.282 177.300 0.116 0.000 1.172 128 P CA 0.561 63.736 63.100 0.125 0.000 0.762 128 P CB 0.237 32.004 31.700 0.111 0.000 0.764 129 A N 3.253 126.132 122.820 0.097 0.000 2.386 129 A HA 0.437 4.757 4.320 -0.000 0.000 0.308 129 A C 0.706 178.340 177.584 0.084 0.000 1.128 129 A CA -0.497 51.592 52.037 0.087 0.000 0.789 129 A CB 0.991 20.043 19.000 0.088 0.000 1.325 129 A HN 0.414 nan 8.150 nan 0.000 0.437 130 D N -0.656 119.790 120.400 0.077 0.000 2.240 130 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 130 D C -0.034 176.342 176.300 0.126 0.000 0.963 130 D CA 1.398 55.447 54.000 0.082 0.000 0.863 130 D CB 0.517 41.347 40.800 0.049 0.000 0.973 130 D HN 0.183 nan 8.370 nan 0.000 0.501 131 V N 1.347 121.336 119.914 0.124 0.000 2.638 131 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 131 V C -0.372 175.814 176.094 0.154 0.000 1.052 131 V CA -0.757 61.651 62.300 0.181 0.000 0.885 131 V CB 2.923 34.840 31.823 0.155 0.000 0.999 131 V HN -0.255 nan 8.190 nan 0.000 0.424 132 V N 5.870 125.889 119.914 0.175 0.000 2.531 132 V HA 0.515 4.635 4.120 -0.000 0.000 0.301 132 V C -0.505 175.682 176.094 0.155 0.000 1.034 132 V CA -0.516 61.876 62.300 0.153 0.000 0.865 132 V CB 1.926 33.843 31.823 0.155 0.000 0.995 132 V HN 0.654 nan 8.190 nan 0.000 0.424 133 L N 5.199 126.501 121.223 0.133 0.000 2.272 133 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 133 L C -0.930 176.021 176.870 0.134 0.000 1.032 133 L CA -0.266 54.632 54.840 0.096 0.000 0.810 133 L CB 1.295 43.389 42.059 0.058 0.000 1.205 133 L HN 0.592 nan 8.230 nan 0.000 0.422 134 F N 3.946 123.857 119.950 -0.066 0.000 2.427 134 F HA 0.445 4.972 4.527 -0.000 0.000 0.348 134 F C -0.093 175.639 175.800 -0.113 0.000 1.125 134 F CA -0.597 57.383 58.000 -0.033 0.000 0.989 134 F CB 1.112 40.148 39.000 0.061 0.000 1.165 134 F HN 0.496 nan 8.300 nan 0.000 0.442 135 E N 4.236 124.086 120.200 -0.583 0.000 2.212 135 E HA 0.897 5.247 4.350 -0.000 0.000 0.268 135 E C -0.715 175.523 176.600 -0.604 0.000 0.902 135 E CA -1.016 55.095 56.400 -0.482 0.000 0.779 135 E CB 1.926 31.468 29.700 -0.262 0.000 1.172 135 E HN 0.851 nan 8.360 nan 0.000 0.409 136 G N 1.160 109.688 108.800 -0.454 0.000 2.519 136 G HA2 0.281 4.241 3.960 -0.000 0.000 0.292 136 G HA3 0.281 4.241 3.960 -0.000 0.000 0.292 136 G C 0.312 175.051 174.900 -0.269 0.000 1.507 136 G CA -0.450 44.435 45.100 -0.358 0.000 0.806 136 G HN 0.851 nan 8.290 nan 0.000 0.523 137 I N -1.620 118.863 120.570 -0.145 0.000 2.700 137 I HA 0.170 4.340 4.170 -0.000 0.000 0.261 137 I C 0.768 176.853 176.117 -0.053 0.000 1.219 137 I CA 1.206 62.481 61.300 -0.043 0.000 1.463 137 I CB -0.143 37.928 38.000 0.118 0.000 1.092 137 I HN 0.198 nan 8.210 nan 0.000 0.452 138 L N 0.868 121.982 121.223 -0.181 0.000 3.347 138 L HA 0.455 4.795 4.340 -0.000 0.000 0.306 138 L C 1.936 178.776 176.870 -0.049 0.000 1.301 138 L CA -0.109 54.664 54.840 -0.111 0.000 0.985 138 L CB 0.696 42.614 42.059 -0.234 0.000 1.400 138 L HN 0.114 nan 8.230 nan 0.000 0.601 139 A N -0.052 122.702 122.820 -0.110 0.000 2.070 139 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 139 A C 1.614 179.476 177.584 0.464 0.000 1.159 139 A CA 1.439 53.566 52.037 0.150 0.000 0.656 139 A CB -0.437 18.536 19.000 -0.045 0.000 0.800 139 A HN 0.520 nan 8.150 nan 0.000 0.453 140 F N -3.277 116.858 119.950 0.309 0.000 2.653 140 F HA 0.148 4.675 4.527 0.000 0.000 0.304 140 F C 1.604 177.528 175.800 0.206 0.000 1.092 140 F CA -0.481 57.689 58.000 0.283 0.000 1.279 140 F CB 0.114 39.324 39.000 0.350 0.000 1.044 140 F HN 0.307 nan 8.300 nan 0.000 0.564 141 Y N 1.403 121.840 120.300 0.228 0.000 2.163 141 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 141 Y C 1.633 177.563 175.900 0.051 0.000 1.136 141 Y CA 0.896 59.077 58.100 0.135 0.000 1.147 141 Y CB -0.336 38.155 38.460 0.052 0.000 0.987 141 Y HN -0.067 nan 8.280 nan 0.000 0.509 142 S N 0.666 116.354 115.700 -0.019 0.000 2.465 142 S HA 0.070 4.540 4.470 -0.000 0.000 0.279 142 S C 1.003 175.476 174.600 -0.211 0.000 1.201 142 S CA -0.422 57.684 58.200 -0.157 0.000 1.053 142 S CB 1.049 64.199 63.200 -0.082 0.000 0.953 142 S HN 0.610 nan 8.310 nan 0.000 0.488 143 Q N 3.480 123.124 119.800 -0.261 0.000 2.096 143 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 143 Q C 1.495 177.338 176.000 -0.261 0.000 0.982 143 Q CA 1.985 57.616 55.803 -0.286 0.000 0.850 143 Q CB -0.093 28.497 28.738 -0.247 0.000 0.901 143 Q HN 0.906 nan 8.270 nan 0.000 0.422 144 E N -0.518 119.547 120.200 -0.225 0.000 2.058 144 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 144 E C 2.100 178.513 176.600 -0.312 0.000 0.997 144 E CA 1.557 57.820 56.400 -0.228 0.000 0.801 144 E CB 0.018 29.607 29.700 -0.185 0.000 0.746 144 E HN 0.225 nan 8.360 nan 0.000 0.450 145 V N 1.326 121.038 119.914 -0.337 0.000 2.295 145 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 145 V C 2.309 177.945 176.094 -0.763 0.000 1.049 145 V CA 1.652 63.643 62.300 -0.515 0.000 1.024 145 V CB -0.506 31.087 31.823 -0.382 0.000 0.648 145 V HN 0.210 nan 8.190 nan 0.000 0.447 146 R N 0.190 120.411 120.500 -0.465 0.000 2.096 146 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 146 R C 1.968 178.017 176.300 -0.419 0.000 1.139 146 R CA 1.885 57.757 56.100 -0.380 0.000 0.952 146 R CB -0.635 29.483 30.300 -0.303 0.000 0.854 146 R HN 0.547 nan 8.270 nan 0.000 0.436 147 D N 0.625 120.807 120.400 -0.363 0.000 2.351 147 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 147 D C 1.721 177.846 176.300 -0.291 0.000 0.968 147 D CA 0.804 54.639 54.000 -0.274 0.000 0.899 147 D CB 0.014 40.681 40.800 -0.221 0.000 0.907 147 D HN 0.277 nan 8.370 nan 0.000 0.514 148 L N -0.604 120.345 121.223 -0.457 0.000 2.418 148 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 148 L C 0.679 177.379 176.870 -0.284 0.000 1.125 148 L CA 0.094 54.691 54.840 -0.404 0.000 0.835 148 L CB -0.084 41.672 42.059 -0.505 0.000 0.953 148 L HN -0.114 nan 8.230 nan 0.000 0.454 149 F N 0.049 119.906 119.950 -0.156 0.000 2.410 149 F HA 0.128 4.655 4.527 -0.000 0.000 0.348 149 F C 1.401 177.065 175.800 -0.226 0.000 1.106 149 F CA -0.589 57.311 58.000 -0.168 0.000 1.163 149 F CB 0.953 39.898 39.000 -0.093 0.000 1.129 149 F HN -0.052 nan 8.300 nan 0.000 0.516 150 Q N 2.789 122.485 119.800 -0.173 0.000 2.408 150 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 150 Q C 0.008 175.920 176.000 -0.147 0.000 0.919 150 Q CA 0.511 56.142 55.803 -0.288 0.000 0.932 150 Q CB 1.013 29.320 28.738 -0.718 0.000 1.058 150 Q HN 0.673 nan 8.270 nan 0.000 0.517 151 M N 0.652 120.193 119.600 -0.098 0.000 2.371 151 M HA 0.342 4.822 4.480 -0.000 0.000 0.287 151 M C -2.059 174.245 176.300 0.007 0.000 1.149 151 M CA -0.407 54.909 55.300 0.027 0.000 0.929 151 M CB 2.133 34.835 32.600 0.170 0.000 1.683 151 M HN -0.268 nan 8.290 nan 0.000 0.470 152 K N 5.616 126.014 120.400 -0.004 0.000 2.463 152 K HA 0.652 4.972 4.320 -0.000 0.000 0.255 152 K C -1.642 175.042 176.600 0.140 0.000 0.942 152 K CA -0.566 55.704 56.287 -0.028 0.000 0.814 152 K CB 2.117 34.365 32.500 -0.419 0.000 1.122 152 K HN 0.623 nan 8.250 nan 0.000 0.425 153 L N 2.962 124.366 121.223 0.301 0.000 2.334 153 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 153 L C -0.814 176.309 176.870 0.422 0.000 1.014 153 L CA -1.044 53.962 54.840 0.277 0.000 0.815 153 L CB 1.045 43.196 42.059 0.153 0.000 1.268 153 L HN 0.510 nan 8.230 nan 0.000 0.428 154 F N 2.332 122.409 119.950 0.211 0.000 2.477 154 F HA 0.523 5.050 4.527 -0.000 0.000 0.335 154 F C -0.479 175.383 175.800 0.104 0.000 1.130 154 F CA -0.724 57.389 58.000 0.187 0.000 0.948 154 F CB 1.581 40.721 39.000 0.234 0.000 1.154 154 F HN 0.032 nan 8.300 nan 0.000 0.439 155 V N 4.993 124.771 119.914 -0.226 0.000 2.353 155 V HA 0.134 4.254 4.120 -0.000 0.000 0.264 155 V C -0.508 175.521 176.094 -0.107 0.000 1.049 155 V CA -0.399 61.835 62.300 -0.110 0.000 0.896 155 V CB 0.732 32.465 31.823 -0.150 0.000 1.025 155 V HN 0.598 nan 8.190 nan 0.000 0.475 156 D N 3.944 124.441 120.400 0.162 0.000 2.359 156 D HA 0.421 5.061 4.640 -0.000 0.000 0.230 156 D C -0.260 176.120 176.300 0.133 0.000 1.118 156 D CA 0.132 54.295 54.000 0.272 0.000 0.844 156 D CB 1.103 42.128 40.800 0.374 0.000 1.059 156 D HN 0.533 nan 8.370 nan 0.000 0.493 157 T N 3.387 117.996 114.554 0.093 0.000 2.881 157 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 157 T C -0.811 173.912 174.700 0.038 0.000 1.000 157 T CA -0.887 61.236 62.100 0.038 0.000 0.978 157 T CB 1.239 70.098 68.868 -0.015 0.000 0.997 157 T HN 0.219 nan 8.240 nan 0.000 0.443 158 D N 1.665 122.087 120.400 0.037 0.000 2.478 158 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 158 D C 1.318 177.615 176.300 -0.005 0.000 1.154 158 D CA 0.063 54.085 54.000 0.036 0.000 0.874 158 D CB 0.731 41.549 40.800 0.029 0.000 1.198 158 D HN 0.616 nan 8.370 nan 0.000 0.455 159 A N 3.006 125.830 122.820 0.008 0.000 1.902 159 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 159 A C 1.657 179.221 177.584 -0.034 0.000 1.181 159 A CA 1.905 53.929 52.037 -0.021 0.000 0.623 159 A CB -0.341 18.698 19.000 0.065 0.000 0.818 159 A HN 0.684 nan 8.150 nan 0.000 0.443 160 D N -0.815 119.574 120.400 -0.018 0.000 2.144 160 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 160 D C 1.623 177.876 176.300 -0.078 0.000 0.978 160 D CA 1.877 55.846 54.000 -0.051 0.000 0.833 160 D CB -1.368 39.418 40.800 -0.022 0.000 0.961 160 D HN 0.310 nan 8.370 nan 0.000 0.470 161 T N 0.402 114.923 114.554 -0.055 0.000 2.746 161 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 161 T C 2.016 176.666 174.700 -0.083 0.000 1.039 161 T CA 1.157 63.223 62.100 -0.057 0.000 1.142 161 T CB -0.095 68.751 68.868 -0.035 0.000 0.866 161 T HN 0.207 nan 8.240 nan 0.000 0.444 162 R N 0.287 120.729 120.500 -0.096 0.000 2.092 162 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 162 R C 2.358 178.560 176.300 -0.163 0.000 1.119 162 R CA 0.783 56.814 56.100 -0.115 0.000 0.970 162 R CB -0.510 29.715 30.300 -0.125 0.000 0.864 162 R HN 0.234 nan 8.270 nan 0.000 0.440 163 L N 0.565 121.641 121.223 -0.245 0.000 2.093 163 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 163 L C 2.282 179.000 176.870 -0.253 0.000 1.085 163 L CA 1.781 56.372 54.840 -0.415 0.000 0.755 163 L CB -0.706 40.989 42.059 -0.607 0.000 0.904 163 L HN -0.002 nan 8.230 nan 0.000 0.435 164 S N -0.565 115.032 115.700 -0.171 0.000 2.356 164 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 164 S C 2.182 176.722 174.600 -0.099 0.000 1.032 164 S CA 1.403 59.534 58.200 -0.116 0.000 1.005 164 S CB -0.201 62.948 63.200 -0.085 0.000 0.867 164 S HN 0.553 nan 8.310 nan 0.000 0.449 165 R N 0.313 120.756 120.500 -0.095 0.000 2.081 165 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 165 R C 2.658 178.907 176.300 -0.085 0.000 1.131 165 R CA 1.676 57.728 56.100 -0.080 0.000 0.960 165 R CB -0.345 29.910 30.300 -0.075 0.000 0.856 165 R HN 0.394 nan 8.270 nan 0.000 0.436 166 R N 0.838 121.278 120.500 -0.101 0.000 2.081 166 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 166 R C 1.961 178.216 176.300 -0.075 0.000 1.131 166 R CA 1.263 57.311 56.100 -0.087 0.000 0.960 166 R CB -0.377 29.875 30.300 -0.080 0.000 0.856 166 R HN 0.004 nan 8.270 nan 0.000 0.436 167 V N 1.074 120.935 119.914 -0.088 0.000 2.261 167 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 167 V C 2.336 178.400 176.094 -0.050 0.000 1.047 167 V CA 2.013 64.275 62.300 -0.064 0.000 1.015 167 V CB -0.445 31.333 31.823 -0.074 0.000 0.642 167 V HN 0.342 nan 8.190 nan 0.000 0.446 168 L N -0.454 120.736 121.223 -0.055 0.000 2.046 168 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 168 L C 2.728 179.570 176.870 -0.046 0.000 1.077 168 L CA 1.864 56.678 54.840 -0.045 0.000 0.747 168 L CB -0.651 41.382 42.059 -0.045 0.000 0.896 168 L HN 0.278 nan 8.230 nan 0.000 0.432 169 R N 0.354 120.820 120.500 -0.057 0.000 2.066 169 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 169 R C 1.821 178.081 176.300 -0.068 0.000 1.131 169 R CA 1.979 58.039 56.100 -0.066 0.000 0.955 169 R CB -0.145 30.104 30.300 -0.085 0.000 0.851 169 R HN 0.269 nan 8.270 nan 0.000 0.432 170 D N 0.432 120.794 120.400 -0.063 0.000 2.144 170 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 170 D C 1.885 178.167 176.300 -0.031 0.000 0.984 170 D CA 1.091 55.060 54.000 -0.052 0.000 0.834 170 D CB -0.052 40.732 40.800 -0.026 0.000 0.955 170 D HN 0.328 nan 8.370 nan 0.000 0.465 171 I N 0.570 121.125 120.570 -0.025 0.000 2.233 171 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 171 I C 2.207 178.312 176.117 -0.020 0.000 1.093 171 I CA 1.233 62.523 61.300 -0.016 0.000 1.380 171 I CB -0.118 37.873 38.000 -0.015 0.000 1.067 171 I HN 0.011 nan 8.210 nan 0.000 0.413 172 S N -0.804 114.880 115.700 -0.027 0.000 2.528 172 S HA 0.058 4.528 4.470 -0.000 0.000 0.219 172 S C 1.472 176.055 174.600 -0.029 0.000 0.985 172 S CA 0.324 58.508 58.200 -0.026 0.000 0.914 172 S CB 0.017 63.202 63.200 -0.026 0.000 0.776 172 S HN 0.480 nan 8.310 nan 0.000 0.526 173 E N 0.403 120.581 120.200 -0.037 0.000 2.414 173 E HA 0.246 4.596 4.350 -0.000 0.000 0.208 173 E C 1.252 177.828 176.600 -0.039 0.000 0.820 173 E CA -0.095 56.281 56.400 -0.039 0.000 1.143 173 E CB 0.466 30.135 29.700 -0.052 0.000 1.150 173 E HN 0.351 nan 8.360 nan 0.000 0.540 174 R N 0.410 120.881 120.500 -0.048 0.000 2.546 174 R HA 0.203 4.543 4.340 -0.000 0.000 0.320 174 R C 0.480 176.758 176.300 -0.038 0.000 1.021 174 R CA 0.355 56.427 56.100 -0.046 0.000 1.088 174 R CB 1.117 31.377 30.300 -0.066 0.000 1.278 174 R HN 0.119 nan 8.270 nan 0.000 0.557 175 G N 2.578 111.362 108.800 -0.027 0.000 2.390 175 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.299 175 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.299 175 G C -0.159 174.743 174.900 0.004 0.000 1.002 175 G CA 0.333 45.424 45.100 -0.014 0.000 0.979 175 G HN 0.112 nan 8.290 nan 0.000 0.513 176 R N 0.102 120.609 120.500 0.011 0.000 2.643 176 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 176 R C -0.138 176.181 176.300 0.033 0.000 0.995 176 R CA -0.892 55.231 56.100 0.039 0.000 1.032 176 R CB 0.763 31.094 30.300 0.052 0.000 1.126 176 R HN 0.246 nan 8.270 nan 0.000 0.505 177 D N 1.743 122.170 120.400 0.046 0.000 2.210 177 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 177 D C 1.432 177.755 176.300 0.037 0.000 1.062 177 D CA -0.472 53.550 54.000 0.037 0.000 0.891 177 D CB 1.797 42.621 40.800 0.041 0.000 1.186 177 D HN 0.196 nan 8.370 nan 0.000 0.432 178 L N 2.984 124.221 121.223 0.024 0.000 1.978 178 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 178 L C 1.781 178.670 176.870 0.031 0.000 1.075 178 L CA 2.005 56.856 54.840 0.020 0.000 0.767 178 L CB -0.466 41.599 42.059 0.009 0.000 0.890 178 L HN 0.455 nan 8.230 nan 0.000 0.434 179 E N -1.158 119.061 120.200 0.033 0.000 2.153 179 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 179 E C 2.153 178.788 176.600 0.058 0.000 0.988 179 E CA 1.244 57.667 56.400 0.039 0.000 0.811 179 E CB -0.148 29.572 29.700 0.033 0.000 0.746 179 E HN 0.682 nan 8.360 nan 0.000 0.466 180 Q N 0.581 120.422 119.800 0.068 0.000 2.123 180 Q HA -0.142 4.198 4.340 -0.000 0.000 0.199 180 Q C 2.127 178.199 176.000 0.120 0.000 0.966 180 Q CA 0.854 56.714 55.803 0.095 0.000 0.845 180 Q CB 0.083 28.881 28.738 0.100 0.000 0.907 180 Q HN 0.305 nan 8.270 nan 0.000 0.439 181 I N 0.618 121.249 120.570 0.103 0.000 2.179 181 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 181 I C 2.175 178.378 176.117 0.143 0.000 1.088 181 I CA 0.963 62.334 61.300 0.119 0.000 1.357 181 I CB -0.191 37.849 38.000 0.068 0.000 1.051 181 I HN 0.245 nan 8.210 nan 0.000 0.409 182 L N -0.397 120.887 121.223 0.101 0.000 2.093 182 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 182 L C 2.730 179.687 176.870 0.145 0.000 1.085 182 L CA 1.274 56.182 54.840 0.113 0.000 0.755 182 L CB -0.641 41.453 42.059 0.059 0.000 0.904 182 L HN 0.251 nan 8.230 nan 0.000 0.435 183 S N -0.473 115.292 115.700 0.109 0.000 2.356 183 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 183 S C 2.025 176.679 174.600 0.091 0.000 1.032 183 S CA 1.630 59.876 58.200 0.078 0.000 1.005 183 S CB -0.129 63.112 63.200 0.068 0.000 0.867 183 S HN 0.436 nan 8.310 nan 0.000 0.449 184 Q N -1.209 118.697 119.800 0.177 0.000 2.124 184 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 184 Q C 1.949 178.100 176.000 0.251 0.000 0.977 184 Q CA 1.833 57.804 55.803 0.280 0.000 0.850 184 Q CB -0.322 28.616 28.738 0.333 0.000 0.901 184 Q HN 0.793 nan 8.270 nan 0.000 0.429 185 Y N 0.459 120.833 120.300 0.124 0.000 2.163 185 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 185 Y C 1.906 177.845 175.900 0.065 0.000 1.136 185 Y CA 1.488 59.649 58.100 0.102 0.000 1.147 185 Y CB -0.059 38.438 38.460 0.062 0.000 0.987 185 Y HN 0.139 nan 8.280 nan 0.000 0.509 186 I N -0.464 120.159 120.570 0.088 0.000 2.315 186 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 186 I C 2.120 178.151 176.117 -0.144 0.000 1.117 186 I CA 1.742 63.032 61.300 -0.017 0.000 1.404 186 I CB -1.636 36.395 38.000 0.051 0.000 1.071 186 I HN 0.272 nan 8.210 nan 0.000 0.419 187 T N 0.411 114.830 114.554 -0.224 0.000 2.851 187 T HA -0.024 4.326 4.350 -0.000 0.000 0.262 187 T C 1.604 175.936 174.700 -0.613 0.000 1.043 187 T CA 1.450 63.244 62.100 -0.510 0.000 1.140 187 T CB -0.105 68.273 68.868 -0.817 0.000 0.872 187 T HN 0.191 nan 8.240 nan 0.000 0.446 188 F N -0.432 119.506 119.950 -0.020 0.000 2.495 188 F HA 0.240 4.767 4.527 -0.000 0.000 0.272 188 F C 2.276 178.071 175.800 -0.008 0.000 0.919 188 F CA -0.255 57.745 58.000 -0.000 0.000 1.178 188 F CB -0.323 38.686 39.000 0.016 0.000 1.030 188 F HN -0.191 nan 8.300 nan 0.000 0.777 189 V N 1.457 121.449 119.914 0.129 0.000 2.255 189 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 189 V C 2.386 178.394 176.094 -0.144 0.000 1.051 189 V CA 2.440 64.741 62.300 0.002 0.000 1.018 189 V CB -0.724 31.066 31.823 -0.056 0.000 0.641 189 V HN 0.286 nan 8.190 nan 0.000 0.445 190 K N 0.515 120.616 120.400 -0.498 0.000 2.002 190 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 190 K C -0.085 176.509 176.600 -0.009 0.000 1.048 190 K CA 1.843 57.936 56.287 -0.322 0.000 0.930 190 K CB -1.142 31.094 32.500 -0.439 0.000 0.714 190 K HN 0.397 nan 8.250 nan 0.000 0.438 191 P HA -0.100 nan 4.420 nan 0.000 0.216 191 P C 0.898 178.231 177.300 0.054 0.000 1.153 191 P CA 1.830 64.939 63.100 0.016 0.000 0.848 191 P CB -0.037 31.669 31.700 0.011 0.000 0.787 192 A N -1.229 121.695 122.820 0.173 0.000 1.930 192 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 192 A C 2.076 179.827 177.584 0.278 0.000 1.175 192 A CA 1.141 53.371 52.037 0.321 0.000 0.627 192 A CB -1.783 17.468 19.000 0.418 0.000 0.815 192 A HN 0.150 nan 8.150 nan 0.000 0.443 193 F N 1.139 121.155 119.950 0.109 0.000 2.102 193 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 193 F C 2.093 177.937 175.800 0.072 0.000 1.105 193 F CA 2.217 60.283 58.000 0.110 0.000 1.239 193 F CB -0.370 38.685 39.000 0.091 0.000 0.991 193 F HN 0.353 nan 8.300 nan 0.000 0.474 194 E N -0.291 119.870 120.200 -0.066 0.000 2.150 194 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 194 E C 2.092 178.540 176.600 -0.253 0.000 0.985 194 E CA 1.337 57.616 56.400 -0.201 0.000 0.814 194 E CB -0.231 29.450 29.700 -0.032 0.000 0.752 194 E HN 0.645 nan 8.360 nan 0.000 0.466 195 E N -0.295 119.721 120.200 -0.307 0.000 2.086 195 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 195 E C 1.333 177.580 176.600 -0.587 0.000 0.975 195 E CA 0.688 56.764 56.400 -0.540 0.000 0.813 195 E CB 0.148 29.328 29.700 -0.868 0.000 0.768 195 E HN 0.209 nan 8.360 nan 0.000 0.457 196 F N -0.952 118.965 119.950 -0.055 0.000 2.602 196 F HA 0.135 4.662 4.527 -0.000 0.000 0.284 196 F C 2.323 178.149 175.800 0.043 0.000 1.111 196 F CA -0.216 57.773 58.000 -0.018 0.000 1.405 196 F CB -0.108 38.745 39.000 -0.246 0.000 1.121 196 F HN 0.211 nan 8.300 nan 0.000 0.603 197 C N 0.163 119.519 119.300 0.094 0.000 2.564 197 C HA 0.077 4.537 4.460 -0.000 0.000 0.281 197 C C 2.681 177.631 174.990 -0.066 0.000 1.314 197 C CA 0.186 59.246 59.018 0.070 0.000 1.706 197 C CB -1.074 26.730 27.740 0.107 0.000 2.109 197 C HN 0.426 nan 8.230 nan 0.000 0.502 198 L N 2.103 123.067 121.223 -0.432 0.000 2.043 198 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 198 L C -0.785 175.964 176.870 -0.201 0.000 1.075 198 L CA 2.425 57.032 54.840 -0.388 0.000 0.752 198 L CB -1.794 39.980 42.059 -0.476 0.000 0.891 198 L HN 0.244 nan 8.230 nan 0.000 0.432 199 P HA -0.077 nan 4.420 nan 0.000 0.228 199 P C 1.312 178.558 177.300 -0.090 0.000 1.151 199 P CA 1.511 64.554 63.100 -0.095 0.000 0.770 199 P CB -0.203 31.481 31.700 -0.026 0.000 0.786 200 T N -4.276 110.311 114.554 0.055 0.000 3.065 200 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 200 T C 1.707 176.482 174.700 0.124 0.000 1.099 200 T CA 0.101 62.347 62.100 0.242 0.000 1.063 200 T CB -0.406 68.796 68.868 0.556 0.000 0.948 200 T HN 0.015 nan 8.240 nan 0.000 0.506 201 K N 2.289 122.604 120.400 -0.141 0.000 2.152 201 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 201 K C 2.276 178.694 176.600 -0.304 0.000 1.048 201 K CA 1.566 57.575 56.287 -0.464 0.000 0.933 201 K CB -0.200 31.792 32.500 -0.846 0.000 0.721 201 K HN 0.628 nan 8.250 nan 0.000 0.447 202 K N -0.712 119.476 120.400 -0.353 0.000 2.360 202 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 202 K C 1.091 177.510 176.600 -0.302 0.000 1.046 202 K CA 1.401 57.476 56.287 -0.353 0.000 0.945 202 K CB -0.261 31.977 32.500 -0.436 0.000 0.750 202 K HN 0.314 nan 8.250 nan 0.000 0.464 203 Y N 1.426 121.685 120.300 -0.068 0.000 2.523 203 Y HA 0.204 4.754 4.550 -0.000 0.000 0.279 203 Y C 1.286 177.068 175.900 -0.197 0.000 1.139 203 Y CA -0.495 57.530 58.100 -0.125 0.000 1.296 203 Y CB 0.242 38.615 38.460 -0.144 0.000 1.045 203 Y HN 0.113 nan 8.280 nan 0.000 0.538 204 A N 0.610 123.431 122.820 0.002 0.000 2.407 204 A HA 0.055 4.375 4.320 -0.000 0.000 0.248 204 A C 0.618 178.211 177.584 0.014 0.000 1.082 204 A CA -0.225 51.825 52.037 0.023 0.000 0.785 204 A CB 0.279 19.425 19.000 0.243 0.000 1.020 204 A HN 0.312 nan 8.150 nan 0.000 0.489 205 D N 0.268 120.680 120.400 0.019 0.000 2.216 205 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 205 D C 0.016 176.338 176.300 0.036 0.000 0.960 205 D CA 1.304 55.315 54.000 0.018 0.000 0.861 205 D CB 0.304 41.113 40.800 0.015 0.000 0.985 205 D HN 0.240 nan 8.370 nan 0.000 0.493 206 V N 1.547 121.503 119.914 0.069 0.000 2.709 206 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 206 V C -0.311 175.861 176.094 0.129 0.000 1.062 206 V CA -0.733 61.611 62.300 0.074 0.000 0.901 206 V CB 2.846 34.702 31.823 0.055 0.000 1.003 206 V HN -0.091 nan 8.190 nan 0.000 0.425 207 I N 5.097 125.738 120.570 0.117 0.000 2.354 207 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 207 I C -0.666 175.530 176.117 0.132 0.000 0.989 207 I CA -0.382 61.020 61.300 0.170 0.000 1.188 207 I CB 1.638 39.722 38.000 0.140 0.000 1.342 207 I HN 0.417 nan 8.210 nan 0.000 0.457 208 I N 8.608 129.265 120.570 0.144 0.000 2.354 208 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 208 I C -2.263 173.904 176.117 0.084 0.000 1.007 208 I CA -1.757 59.597 61.300 0.090 0.000 1.167 208 I CB 1.587 39.626 38.000 0.065 0.000 1.320 208 I HN 0.288 nan 8.210 nan 0.000 0.458 209 P HA 0.351 nan 4.420 nan 0.000 0.283 209 P C -0.369 176.952 177.300 0.034 0.000 1.278 209 P CA -0.385 62.751 63.100 0.059 0.000 0.834 209 P CB 1.043 32.776 31.700 0.056 0.000 1.150 210 R N -0.849 119.666 120.500 0.025 0.000 3.946 210 R HA -0.223 4.117 4.340 -0.000 0.000 0.329 210 R C 1.258 177.559 176.300 0.003 0.000 1.209 210 R CA 0.607 56.715 56.100 0.012 0.000 0.909 210 R CB -2.576 27.731 30.300 0.012 0.000 1.355 210 R HN 0.962 nan 8.270 nan 0.000 0.539 211 G N -0.057 108.743 108.800 0.000 0.000 2.660 211 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.338 211 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.338 211 G C 0.992 175.886 174.900 -0.010 0.000 1.336 211 G CA 1.637 46.730 45.100 -0.013 0.000 0.990 211 G HN 0.768 nan 8.290 nan 0.000 0.537 212 A N -1.123 121.687 122.820 -0.016 0.000 2.125 212 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 212 A C 1.883 179.463 177.584 -0.006 0.000 1.156 212 A CA 2.399 54.429 52.037 -0.012 0.000 0.671 212 A CB -0.327 18.663 19.000 -0.016 0.000 0.794 212 A HN 0.548 nan 8.150 nan 0.000 0.459 213 D N -0.293 120.104 120.400 -0.005 0.000 2.349 213 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 213 D C 0.380 176.682 176.300 0.003 0.000 1.029 213 D CA 0.185 54.184 54.000 -0.002 0.000 0.879 213 D CB -0.204 40.594 40.800 -0.003 0.000 0.906 213 D HN 0.271 nan 8.370 nan 0.000 0.528 214 N N 1.519 120.222 118.700 0.005 0.000 2.739 214 N HA 0.041 4.781 4.740 -0.000 0.000 0.266 214 N C 1.198 176.714 175.510 0.011 0.000 1.168 214 N CA -0.021 53.035 53.050 0.010 0.000 1.055 214 N CB 0.090 38.586 38.487 0.015 0.000 1.393 214 N HN 0.152 nan 8.380 nan 0.000 0.514 215 L N 1.517 122.745 121.223 0.009 0.000 2.083 215 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 215 L C 1.987 178.864 176.870 0.012 0.000 1.083 215 L CA 0.859 55.704 54.840 0.010 0.000 0.752 215 L CB -0.271 41.793 42.059 0.008 0.000 0.899 215 L HN 0.272 nan 8.230 nan 0.000 0.433 216 V N 0.298 120.220 119.914 0.013 0.000 2.261 216 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 216 V C 2.811 178.915 176.094 0.017 0.000 1.047 216 V CA 1.918 64.227 62.300 0.014 0.000 1.015 216 V CB -0.949 30.882 31.823 0.013 0.000 0.642 216 V HN 0.477 nan 8.190 nan 0.000 0.446 217 A N -0.172 122.659 122.820 0.018 0.000 1.902 217 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 217 A C 2.204 179.802 177.584 0.024 0.000 1.181 217 A CA 1.959 54.009 52.037 0.022 0.000 0.623 217 A CB -0.568 18.447 19.000 0.026 0.000 0.818 217 A HN 0.500 nan 8.150 nan 0.000 0.443 218 I N 0.140 120.723 120.570 0.021 0.000 2.179 218 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 218 I C 1.981 178.113 176.117 0.026 0.000 1.088 218 I CA 1.280 62.593 61.300 0.022 0.000 1.357 218 I CB -0.485 37.524 38.000 0.016 0.000 1.051 218 I HN 0.327 nan 8.210 nan 0.000 0.409 219 N N 0.789 119.502 118.700 0.022 0.000 2.223 219 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 219 N C 1.804 177.332 175.510 0.030 0.000 1.016 219 N CA 1.052 54.116 53.050 0.023 0.000 0.863 219 N CB -0.378 38.120 38.487 0.018 0.000 0.983 219 N HN 0.248 nan 8.380 nan 0.000 0.429 220 L N 1.068 122.309 121.223 0.030 0.000 2.056 220 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 220 L C 1.839 178.742 176.870 0.055 0.000 1.078 220 L CA 1.317 56.177 54.840 0.034 0.000 0.749 220 L CB -0.402 41.668 42.059 0.019 0.000 0.901 220 L HN -0.013 nan 8.230 nan 0.000 0.433 221 I N -1.152 119.450 120.570 0.053 0.000 2.252 221 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 221 I C 2.588 178.762 176.117 0.095 0.000 1.102 221 I CA 1.036 62.385 61.300 0.082 0.000 1.385 221 I CB -1.351 36.690 38.000 0.068 0.000 1.064 221 I HN 0.096 nan 8.210 nan 0.000 0.414 222 V N 1.189 121.139 119.914 0.060 0.000 2.287 222 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 222 V C 2.710 178.827 176.094 0.039 0.000 1.053 222 V CA 2.059 64.385 62.300 0.043 0.000 1.027 222 V CB -0.819 31.021 31.823 0.028 0.000 0.646 222 V HN 0.508 nan 8.190 nan 0.000 0.447 223 Q N -0.034 119.794 119.800 0.046 0.000 2.096 223 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 223 Q C 2.216 178.241 176.000 0.041 0.000 0.982 223 Q CA 2.529 58.354 55.803 0.037 0.000 0.850 223 Q CB -0.435 28.328 28.738 0.042 0.000 0.901 223 Q HN 0.810 nan 8.270 nan 0.000 0.422 224 H N 0.385 119.439 119.070 -0.028 0.000 2.353 224 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 224 H C 2.084 177.353 175.328 -0.098 0.000 1.090 224 H CA 2.108 58.123 56.048 -0.054 0.000 1.327 224 H CB -0.206 29.536 29.762 -0.033 0.000 1.383 224 H HN 0.259 nan 8.280 nan 0.000 0.508 225 I N -0.216 120.331 120.570 -0.039 0.000 2.252 225 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 225 I C 2.397 178.440 176.117 -0.123 0.000 1.102 225 I CA 1.358 62.594 61.300 -0.106 0.000 1.385 225 I CB -0.270 37.730 38.000 -0.001 0.000 1.064 225 I HN 0.306 nan 8.210 nan 0.000 0.414 226 Q N 1.105 120.862 119.800 -0.071 0.000 2.181 226 Q HA -0.279 4.061 4.340 -0.000 0.000 0.205 226 Q C 1.797 177.741 176.000 -0.094 0.000 0.980 226 Q CA 1.919 57.684 55.803 -0.062 0.000 0.862 226 Q CB -0.396 28.323 28.738 -0.033 0.000 0.905 226 Q HN 0.493 nan 8.270 nan 0.000 0.429 227 D N -0.732 119.587 120.400 -0.135 0.000 2.144 227 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 227 D C 1.773 177.953 176.300 -0.200 0.000 0.978 227 D CA 1.085 54.991 54.000 -0.157 0.000 0.833 227 D CB 0.050 40.742 40.800 -0.181 0.000 0.961 227 D HN 0.427 nan 8.370 nan 0.000 0.470 228 I N 0.664 121.060 120.570 -0.290 0.000 2.315 228 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 228 I C 2.464 178.482 176.117 -0.166 0.000 1.117 228 I CA 0.479 61.599 61.300 -0.300 0.000 1.404 228 I CB -0.076 37.644 38.000 -0.467 0.000 1.071 228 I HN 0.067 nan 8.210 nan 0.000 0.419 229 L N 0.313 121.461 121.223 -0.125 0.000 2.109 229 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 229 L C 2.144 178.980 176.870 -0.056 0.000 1.086 229 L CA 1.008 55.806 54.840 -0.069 0.000 0.760 229 L CB -0.710 41.320 42.059 -0.049 0.000 0.910 229 L HN 0.301 nan 8.230 nan 0.000 0.437 230 N N 0.128 118.790 118.700 -0.064 0.000 2.309 230 N HA -0.001 4.739 4.740 -0.000 0.000 0.182 230 N C 0.924 176.406 175.510 -0.046 0.000 1.018 230 N CA 1.111 54.133 53.050 -0.048 0.000 0.876 230 N CB 0.161 38.619 38.487 -0.048 0.000 0.972 230 N HN 0.432 nan 8.380 nan 0.000 0.434 231 G N 0.000 108.764 108.800 -0.061 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925