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 3dv2_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKIGIIGGTF DPPHYGHLLI ANEVYHALNL EEVWFLPNQI PPHKQGRNIT DATA SEQUENCE SVESRLQMLE LATEAEEHFS ICLEELSRKG PSYTYDTMLQ LTKKYPDVQF DATA SEQUENCE HFIIGGDMVE YLPKWYNIEA LLDLVTFVGV ARPGYKLRTP YPITTVEIPE DATA SEQUENCE FAVSSSLLRE RYKEKKTCKY LLPEKVQVYI ERNGLYES 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.194 176.300 -0.177 0.000 0.893 2 R CA 0.000 56.029 56.100 -0.119 0.000 0.921 2 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 3 K N 2.595 122.915 120.400 -0.132 0.000 2.273 3 K HA 0.398 4.745 4.320 0.045 0.000 0.287 3 K C -0.279 176.203 176.600 -0.197 0.000 1.089 3 K CA -0.073 56.148 56.287 -0.109 0.000 0.909 3 K CB 0.836 33.256 32.500 -0.132 0.000 1.123 3 K HN 0.133 nan 8.250 nan 0.000 0.473 4 I N 2.086 122.511 120.570 -0.242 0.000 2.433 4 I HA 0.282 4.478 4.170 0.045 0.000 0.292 4 I C 0.726 176.745 176.117 -0.163 0.000 1.001 4 I CA -0.617 60.476 61.300 -0.345 0.000 1.119 4 I CB 1.539 39.068 38.000 -0.785 0.000 1.289 4 I HN 0.579 nan 8.210 nan 0.000 0.438 5 G N 6.206 114.907 108.800 -0.166 0.000 2.412 5 G HA2 0.752 4.738 3.960 0.045 0.000 0.318 5 G HA3 0.752 4.738 3.960 0.045 0.000 0.318 5 G C -0.714 174.091 174.900 -0.159 0.000 1.146 5 G CA -0.405 44.631 45.100 -0.106 0.000 0.882 5 G HN 0.485 nan 8.290 nan 0.000 0.501 6 I N 0.879 121.331 120.570 -0.196 0.000 2.582 6 I HA 0.411 4.608 4.170 0.045 0.000 0.292 6 I C -0.743 175.060 176.117 -0.524 0.000 1.066 6 I CA -0.649 60.466 61.300 -0.308 0.000 1.053 6 I CB 2.460 40.285 38.000 -0.292 0.000 1.241 6 I HN 0.187 nan 8.210 nan 0.000 0.421 7 I N 4.578 124.860 120.570 -0.481 0.000 2.478 7 I HA 0.464 4.661 4.170 0.045 0.000 0.287 7 I C 0.235 176.251 176.117 -0.169 0.000 1.042 7 I CA -0.424 60.630 61.300 -0.411 0.000 1.067 7 I CB 2.043 39.760 38.000 -0.471 0.000 1.233 7 I HN 0.611 nan 8.210 nan 0.000 0.431 8 G N 3.291 111.992 108.800 -0.164 0.000 2.461 8 G HA2 0.863 4.850 3.960 0.045 0.000 0.329 8 G HA3 0.863 4.850 3.960 0.045 0.000 0.329 8 G C -0.405 174.407 174.900 -0.147 0.000 1.170 8 G CA -0.604 44.514 45.100 0.030 0.000 0.935 8 G HN 0.934 nan 8.290 nan 0.000 0.492 9 G N -1.441 107.197 108.800 -0.270 0.000 2.320 9 G HA2 0.470 4.457 3.960 0.045 0.000 0.297 9 G HA3 0.470 4.457 3.960 0.045 0.000 0.297 9 G C 0.575 175.164 174.900 -0.518 0.000 1.344 9 G CA 0.844 45.600 45.100 -0.574 0.000 0.851 9 G HN 1.255 nan 8.290 nan 0.000 0.567 10 T N -2.637 111.693 114.554 -0.372 0.000 3.014 10 T HA 0.202 4.579 4.350 0.045 0.000 0.263 10 T C 1.320 176.003 174.700 -0.027 0.000 1.078 10 T CA 1.463 63.489 62.100 -0.122 0.000 1.135 10 T CB -0.349 68.493 68.868 -0.044 0.000 0.895 10 T HN 1.464 nan 8.240 nan 0.000 0.480 11 F N 1.513 121.456 119.950 -0.011 0.000 3.027 11 F HA -0.126 4.427 4.527 0.043 0.000 0.276 11 F C 0.067 175.890 175.800 0.037 0.000 0.967 11 F CA 0.400 58.375 58.000 -0.042 0.000 0.929 11 F CB -2.046 36.870 39.000 -0.139 0.000 0.873 11 F HN 0.323 nan 8.300 nan 0.000 0.787 12 D N 0.976 121.471 120.400 0.159 0.000 2.502 12 D HA 0.293 4.960 4.640 0.045 0.000 0.301 12 D C -2.471 173.917 176.300 0.147 0.000 1.202 12 D CA -1.782 52.337 54.000 0.197 0.000 0.878 12 D CB 1.137 42.030 40.800 0.156 0.000 1.062 12 D HN 0.033 nan 8.370 nan 0.000 0.499 13 P HA 0.482 nan 4.420 nan 0.000 0.285 13 P C -2.898 174.562 177.300 0.267 0.000 1.285 13 P CA -1.814 61.425 63.100 0.232 0.000 0.854 13 P CB 1.542 33.381 31.700 0.232 0.000 1.180 14 P HA 0.225 nan 4.420 nan 0.000 0.276 14 P C -0.859 176.569 177.300 0.213 0.000 1.244 14 P CA 0.438 63.721 63.100 0.305 0.000 0.801 14 P CB 0.334 32.112 31.700 0.129 0.000 1.006 15 H N -2.605 116.654 119.070 0.316 0.000 2.960 15 H HA 0.325 4.906 4.556 0.043 0.000 0.323 15 H C 0.172 175.508 175.328 0.014 0.000 1.326 15 H CA -0.710 55.329 56.048 -0.015 0.000 1.124 15 H CB -0.600 29.092 29.762 -0.116 0.000 1.853 15 H HN 0.054 nan 8.280 nan 0.000 0.536 16 Y N 0.778 121.280 120.300 0.337 0.000 2.315 16 Y HA -0.066 4.508 4.550 0.039 0.000 0.288 16 Y C 2.587 178.726 175.900 0.399 0.000 1.154 16 Y CA 2.105 60.433 58.100 0.380 0.000 1.229 16 Y CB -0.715 38.058 38.460 0.521 0.000 0.980 16 Y HN 0.938 nan 8.280 nan 0.000 0.540 17 G N -1.406 107.673 108.800 0.466 0.000 2.422 17 G HA2 -0.252 3.735 3.960 0.045 0.000 0.218 17 G HA3 -0.252 3.735 3.960 0.045 0.000 0.218 17 G C 1.245 176.301 174.900 0.260 0.000 1.146 17 G CA 1.085 46.363 45.100 0.296 0.000 0.769 17 G HN 0.502 nan 8.290 nan 0.000 0.547 18 H N -0.075 119.122 119.070 0.211 0.000 2.326 18 H HA 0.110 4.693 4.556 0.044 0.000 0.301 18 H C 2.631 178.138 175.328 0.300 0.000 1.081 18 H CA 0.882 57.046 56.048 0.194 0.000 1.334 18 H CB -0.017 29.877 29.762 0.219 0.000 1.385 18 H HN 0.216 nan 8.280 nan 0.000 0.504 19 L N -0.004 121.506 121.223 0.478 0.000 2.027 19 L HA -0.159 4.208 4.340 0.045 0.000 0.206 19 L C 2.418 179.565 176.870 0.462 0.000 1.074 19 L CA 0.588 55.723 54.840 0.492 0.000 0.745 19 L CB -0.348 42.028 42.059 0.529 0.000 0.898 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 L N 0.419 121.903 121.223 0.435 0.000 1.989 20 L HA -0.220 4.147 4.340 0.045 0.000 0.211 20 L C 2.389 179.441 176.870 0.303 0.000 1.071 20 L CA 1.827 56.882 54.840 0.359 0.000 0.749 20 L CB -0.392 41.886 42.059 0.365 0.000 0.890 20 L HN 0.068 nan 8.230 nan 0.000 0.431 21 I N -0.285 120.447 120.570 0.270 0.000 2.163 21 I HA -0.321 3.876 4.170 0.045 0.000 0.243 21 I C 2.632 178.843 176.117 0.157 0.000 1.085 21 I CA 1.273 62.690 61.300 0.196 0.000 1.347 21 I CB -0.769 37.330 38.000 0.165 0.000 1.044 21 I HN 0.411 nan 8.210 nan 0.000 0.408 22 A N 0.828 123.721 122.820 0.121 0.000 1.908 22 A HA -0.273 4.074 4.320 0.045 0.000 0.218 22 A C 2.219 179.984 177.584 0.303 0.000 1.181 22 A CA 2.179 54.219 52.037 0.005 0.000 0.627 22 A CB -0.969 17.782 19.000 -0.416 0.000 0.818 22 A HN 0.553 nan 8.150 nan 0.000 0.445 23 N N -0.531 118.457 118.700 0.480 0.000 2.058 23 N HA -0.182 4.585 4.740 0.045 0.000 0.191 23 N C 1.633 177.403 175.510 0.433 0.000 1.037 23 N CA 1.591 54.948 53.050 0.512 0.000 0.848 23 N CB -0.222 38.554 38.487 0.480 0.000 1.021 23 N HN 0.483 nan 8.380 nan 0.000 0.422 24 E N 0.639 121.039 120.200 0.333 0.000 2.033 24 E HA -0.143 4.234 4.350 0.045 0.000 0.199 24 E C 2.203 178.931 176.600 0.213 0.000 1.011 24 E CA 1.081 57.640 56.400 0.265 0.000 0.815 24 E CB -0.509 29.307 29.700 0.194 0.000 0.755 24 E HN 0.251 nan 8.360 nan 0.000 0.451 25 V N 1.058 121.070 119.914 0.163 0.000 2.407 25 V HA -0.265 3.881 4.120 0.045 0.000 0.248 25 V C 2.226 178.352 176.094 0.053 0.000 1.055 25 V CA 1.859 64.210 62.300 0.085 0.000 1.049 25 V CB -0.766 31.086 31.823 0.048 0.000 0.662 25 V HN 0.252 nan 8.190 nan 0.000 0.455 26 Y N 1.245 121.528 120.300 -0.029 0.000 2.097 26 Y HA -0.315 4.263 4.550 0.046 0.000 0.282 26 Y C 2.559 178.331 175.900 -0.213 0.000 1.152 26 Y CA 2.388 60.397 58.100 -0.150 0.000 1.136 26 Y CB -0.462 37.901 38.460 -0.162 0.000 0.975 26 Y HN 0.392 nan 8.280 nan 0.000 0.498 27 H N -0.914 118.196 119.070 0.067 0.000 2.428 27 H HA 0.066 4.648 4.556 0.044 0.000 0.296 27 H C 2.229 177.511 175.328 -0.077 0.000 1.062 27 H CA 0.911 56.935 56.048 -0.040 0.000 1.350 27 H CB -0.111 29.709 29.762 0.096 0.000 1.403 27 H HN 0.460 nan 8.280 nan 0.000 0.533 28 A N 0.690 123.552 122.820 0.071 0.000 1.872 28 A HA -0.042 4.305 4.320 0.045 0.000 0.214 28 A C 1.840 179.397 177.584 -0.045 0.000 1.187 28 A CA 1.014 53.065 52.037 0.024 0.000 0.614 28 A CB -0.350 18.675 19.000 0.041 0.000 0.826 28 A HN 0.328 nan 8.150 nan 0.000 0.442 29 L N -0.510 120.650 121.223 -0.104 0.000 2.611 29 L HA 0.143 4.510 4.340 0.045 0.000 0.229 29 L C 0.670 177.401 176.870 -0.232 0.000 1.137 29 L CA 0.212 54.958 54.840 -0.157 0.000 0.901 29 L CB -0.722 41.214 42.059 -0.204 0.000 1.098 29 L HN 0.653 nan 8.230 nan 0.000 0.456 30 N N 1.412 119.949 118.700 -0.272 0.000 2.740 30 N HA -0.182 4.585 4.740 0.045 0.000 0.248 30 N C -0.074 175.168 175.510 -0.447 0.000 1.062 30 N CA -0.219 52.622 53.050 -0.349 0.000 0.704 30 N CB -0.579 37.784 38.487 -0.207 0.000 0.968 30 N HN 0.326 nan 8.380 nan 0.000 0.547 31 L N 0.431 121.302 121.223 -0.587 0.000 2.476 31 L HA 0.041 4.408 4.340 0.045 0.000 0.264 31 L C 1.843 178.465 176.870 -0.413 0.000 1.224 31 L CA 0.194 54.758 54.840 -0.461 0.000 0.821 31 L CB 0.334 42.203 42.059 -0.316 0.000 1.101 31 L HN 0.260 nan 8.230 nan 0.000 0.488 32 E N -0.062 120.046 120.200 -0.152 0.000 2.122 32 E HA -0.047 4.329 4.350 0.045 0.000 0.190 32 E C -0.136 176.600 176.600 0.227 0.000 0.977 32 E CA 0.644 57.045 56.400 0.001 0.000 0.820 32 E CB 0.544 30.238 29.700 -0.011 0.000 0.770 32 E HN 0.720 nan 8.360 nan 0.000 0.462 33 E N -2.343 117.996 120.200 0.232 0.000 2.429 33 E HA 0.319 4.696 4.350 0.045 0.000 0.277 33 E C -1.452 175.317 176.600 0.281 0.000 1.130 33 E CA -0.845 55.782 56.400 0.378 0.000 0.875 33 E CB 1.315 31.261 29.700 0.410 0.000 1.443 33 E HN -0.126 nan 8.360 nan 0.000 0.444 34 V N 0.827 120.978 119.914 0.395 0.000 2.531 34 V HA 0.402 4.549 4.120 0.045 0.000 0.301 34 V C -1.311 174.981 176.094 0.329 0.000 1.034 34 V CA -0.622 61.776 62.300 0.163 0.000 0.865 34 V CB 1.253 33.025 31.823 -0.086 0.000 0.995 34 V HN 0.552 nan 8.190 nan 0.000 0.424 35 W N 4.025 125.268 121.300 -0.095 0.000 2.391 35 W HA 0.640 5.326 4.660 0.044 0.000 0.311 35 W C -0.529 175.867 176.519 -0.206 0.000 1.087 35 W CA -1.661 55.657 57.345 -0.045 0.000 1.209 35 W CB 0.831 30.276 29.460 -0.025 0.000 1.273 35 W HN 0.344 nan 8.180 nan 0.000 0.482 36 F N 4.070 123.977 119.950 -0.071 0.000 2.411 36 F HA 0.305 4.860 4.527 0.046 0.000 0.355 36 F C 0.180 175.877 175.800 -0.171 0.000 1.117 36 F CA -0.914 56.930 58.000 -0.259 0.000 1.139 36 F CB 0.687 39.266 39.000 -0.701 0.000 1.120 36 F HN -0.072 nan 8.300 nan 0.000 0.493 37 L N 7.364 128.672 121.223 0.142 0.000 2.297 37 L HA 0.538 4.905 4.340 0.045 0.000 0.277 37 L C -2.582 174.489 176.870 0.335 0.000 1.040 37 L CA -2.092 52.855 54.840 0.178 0.000 0.867 37 L CB 0.535 42.679 42.059 0.142 0.000 1.244 37 L HN 0.253 nan 8.230 nan 0.000 0.433 38 P HA 0.141 nan 4.420 nan 0.000 0.271 38 P C -1.013 176.391 177.300 0.174 0.000 1.216 38 P CA 0.043 63.341 63.100 0.331 0.000 0.771 38 P CB 0.512 32.318 31.700 0.176 0.000 0.864 39 N N 1.442 120.218 118.700 0.126 0.000 2.515 39 N HA 0.203 4.969 4.740 0.045 0.000 0.279 39 N C 0.109 175.632 175.510 0.022 0.000 1.164 39 N CA -0.625 52.454 53.050 0.049 0.000 0.982 39 N CB 0.493 38.983 38.487 0.004 0.000 1.170 39 N HN 0.435 nan 8.380 nan 0.000 0.474 40 Q N 1.204 121.000 119.800 -0.006 0.000 2.443 40 Q HA 0.275 4.642 4.340 0.045 0.000 0.232 40 Q C -0.990 174.986 176.000 -0.041 0.000 1.026 40 Q CA -0.037 55.755 55.803 -0.019 0.000 0.924 40 Q CB 0.639 29.360 28.738 -0.029 0.000 1.256 40 Q HN 0.434 nan 8.270 nan 0.000 0.519 41 I N 4.212 124.755 120.570 -0.045 0.000 2.312 41 I HA 0.295 4.492 4.170 0.045 0.000 0.291 41 I C -1.865 174.189 176.117 -0.105 0.000 1.031 41 I CA -2.184 59.073 61.300 -0.072 0.000 1.293 41 I CB 0.874 38.840 38.000 -0.058 0.000 1.403 41 I HN 0.583 nan 8.210 nan 0.000 0.484 42 P HA 0.075 nan 4.420 nan 0.000 0.264 42 P C -2.244 174.933 177.300 -0.205 0.000 1.193 42 P CA -0.999 61.989 63.100 -0.187 0.000 0.763 42 P CB 0.350 31.884 31.700 -0.276 0.000 0.810 43 P HA -0.260 nan 4.420 nan 0.000 0.217 43 P C 1.650 178.945 177.300 -0.008 0.000 1.158 43 P CA 1.853 64.949 63.100 -0.007 0.000 0.887 43 P CB -0.449 31.282 31.700 0.053 0.000 0.792 44 H N -0.326 118.736 119.070 -0.013 0.000 2.276 44 H HA -0.009 4.574 4.556 0.045 0.000 0.301 44 H C 1.120 176.444 175.328 -0.007 0.000 1.073 44 H CA 1.086 57.129 56.048 -0.008 0.000 1.311 44 H CB -1.088 28.669 29.762 -0.009 0.000 1.379 44 H HN 0.067 nan 8.280 nan 0.000 0.494 45 K N 1.368 121.371 120.400 -0.663 0.000 2.449 45 K HA -0.035 4.311 4.320 0.045 0.000 0.237 45 K C 0.135 176.610 176.600 -0.208 0.000 1.265 45 K CA -0.028 56.058 56.287 -0.334 0.000 1.193 45 K CB 0.067 32.336 32.500 -0.385 0.000 1.515 45 K HN 0.204 nan 8.250 nan 0.000 0.259 46 Q N 0.885 120.615 119.800 -0.116 0.000 2.144 46 Q HA 0.224 4.590 4.340 0.045 0.000 0.305 46 Q C -0.288 175.692 176.000 -0.034 0.000 0.876 46 Q CA -0.371 55.390 55.803 -0.071 0.000 1.130 46 Q CB 0.829 29.530 28.738 -0.062 0.000 1.267 46 Q HN 0.490 nan 8.270 nan 0.000 0.433 47 G N 0.984 109.769 108.800 -0.025 0.000 2.491 47 G HA2 0.206 4.193 3.960 0.045 0.000 0.238 47 G HA3 0.206 4.193 3.960 0.045 0.000 0.238 47 G C -0.035 174.859 174.900 -0.009 0.000 1.277 47 G CA -0.643 44.451 45.100 -0.009 0.000 0.851 47 G HN 0.556 nan 8.290 nan 0.000 0.573 48 R N 0.245 120.741 120.500 -0.007 0.000 4.739 48 R HA 0.104 4.470 4.340 0.045 0.000 0.203 48 R C 0.646 176.941 176.300 -0.008 0.000 2.125 48 R CA 0.489 56.584 56.100 -0.009 0.000 1.743 48 R CB -0.721 29.574 30.300 -0.008 0.000 1.271 48 R HN 0.620 nan 8.270 nan 0.000 0.746 49 N N -0.967 117.730 118.700 -0.005 0.000 2.324 49 N HA 0.035 4.802 4.740 0.045 0.000 0.235 49 N C 0.412 175.923 175.510 0.001 0.000 1.162 49 N CA -0.472 52.578 53.050 -0.001 0.000 0.834 49 N CB 0.037 38.530 38.487 0.009 0.000 1.354 49 N HN 0.250 nan 8.380 nan 0.000 0.471 50 I N 1.764 122.339 120.570 0.007 0.000 3.205 50 I HA -0.034 4.163 4.170 0.045 0.000 0.287 50 I C -0.297 175.822 176.117 0.003 0.000 1.266 50 I CA 0.249 61.562 61.300 0.020 0.000 1.378 50 I CB 0.618 38.624 38.000 0.010 0.000 1.347 50 I HN 0.201 nan 8.210 nan 0.000 0.603 51 T N 4.975 119.541 114.554 0.019 0.000 2.919 51 T HA 0.118 4.495 4.350 0.045 0.000 0.302 51 T C 0.124 174.821 174.700 -0.006 0.000 1.031 51 T CA -0.327 61.762 62.100 -0.018 0.000 1.127 51 T CB 0.514 69.385 68.868 0.005 0.000 0.952 51 T HN 0.743 nan 8.240 nan 0.000 0.540 52 S N 2.131 117.820 115.700 -0.017 0.000 2.584 52 S HA 0.102 4.599 4.470 0.045 0.000 0.270 52 S C 1.548 176.150 174.600 0.003 0.000 1.346 52 S CA -0.898 57.297 58.200 -0.008 0.000 1.018 52 S CB 0.561 63.755 63.200 -0.010 0.000 0.899 52 S HN 0.392 nan 8.310 nan 0.000 0.542 53 V N 1.748 121.662 119.914 0.001 0.000 2.343 53 V HA -0.125 4.021 4.120 0.045 0.000 0.247 53 V C 2.835 178.927 176.094 -0.004 0.000 1.051 53 V CA 2.044 64.345 62.300 0.003 0.000 1.036 53 V CB -0.986 30.836 31.823 -0.002 0.000 0.654 53 V HN 0.877 nan 8.190 nan 0.000 0.451 54 E N 0.168 120.364 120.200 -0.005 0.000 2.118 54 E HA -0.169 4.208 4.350 0.045 0.000 0.195 54 E C 2.473 179.071 176.600 -0.003 0.000 0.992 54 E CA 1.590 57.985 56.400 -0.009 0.000 0.804 54 E CB -0.284 29.416 29.700 -0.001 0.000 0.741 54 E HN 0.557 nan 8.360 nan 0.000 0.458 55 S N 0.332 116.049 115.700 0.028 0.000 2.423 55 S HA -0.062 4.435 4.470 0.045 0.000 0.231 55 S C 1.856 176.439 174.600 -0.029 0.000 1.014 55 S CA 0.628 58.878 58.200 0.083 0.000 0.965 55 S CB 0.038 63.310 63.200 0.119 0.000 0.785 55 S HN 0.220 nan 8.310 nan 0.000 0.495 56 R N 0.689 121.179 120.500 -0.016 0.000 2.062 56 R HA 0.119 4.486 4.340 0.045 0.000 0.229 56 R C 2.177 178.428 176.300 -0.081 0.000 1.128 56 R CA 0.893 56.986 56.100 -0.013 0.000 0.960 56 R CB -0.507 29.822 30.300 0.048 0.000 0.855 56 R HN 0.352 nan 8.270 nan 0.000 0.432 57 L N 0.568 121.740 121.223 -0.085 0.000 2.083 57 L HA -0.206 4.161 4.340 0.045 0.000 0.209 57 L C 2.591 179.346 176.870 -0.191 0.000 1.083 57 L CA 1.341 56.103 54.840 -0.129 0.000 0.752 57 L CB -0.411 41.590 42.059 -0.096 0.000 0.899 57 L HN 0.227 nan 8.230 nan 0.000 0.433 58 Q N -0.262 119.410 119.800 -0.214 0.000 2.084 58 Q HA -0.180 4.187 4.340 0.045 0.000 0.202 58 Q C 2.384 178.102 176.000 -0.470 0.000 0.978 58 Q CA 1.593 57.209 55.803 -0.313 0.000 0.844 58 Q CB 0.000 28.547 28.738 -0.318 0.000 0.898 58 Q HN 0.442 nan 8.270 nan 0.000 0.426 59 M N -0.613 118.664 119.600 -0.538 0.000 2.117 59 M HA -0.165 4.342 4.480 0.045 0.000 0.262 59 M C 1.970 178.090 176.300 -0.300 0.000 1.065 59 M CA 0.890 55.910 55.300 -0.467 0.000 1.114 59 M CB -0.223 32.198 32.600 -0.298 0.000 1.361 59 M HN 0.271 nan 8.290 nan 0.000 0.408 60 L N 0.811 121.867 121.223 -0.278 0.000 2.083 60 L HA -0.163 4.204 4.340 0.045 0.000 0.209 60 L C 2.057 178.713 176.870 -0.357 0.000 1.083 60 L CA 1.905 56.531 54.840 -0.355 0.000 0.752 60 L CB -0.548 41.255 42.059 -0.427 0.000 0.899 60 L HN 0.275 nan 8.230 nan 0.000 0.433 61 E N -0.715 119.313 120.200 -0.287 0.000 2.047 61 E HA -0.217 4.160 4.350 0.045 0.000 0.191 61 E C 2.249 178.725 176.600 -0.206 0.000 0.987 61 E CA 1.388 57.648 56.400 -0.234 0.000 0.799 61 E CB -0.286 29.303 29.700 -0.186 0.000 0.752 61 E HN 0.482 nan 8.360 nan 0.000 0.449 62 L N 0.546 121.643 121.223 -0.210 0.000 2.131 62 L HA -0.168 4.199 4.340 0.045 0.000 0.210 62 L C 2.471 179.255 176.870 -0.144 0.000 1.092 62 L CA 0.898 55.643 54.840 -0.159 0.000 0.759 62 L CB -0.363 41.597 42.059 -0.164 0.000 0.903 62 L HN 0.148 nan 8.230 nan 0.000 0.435 63 A N -0.490 122.215 122.820 -0.192 0.000 2.016 63 A HA -0.095 4.251 4.320 0.045 0.000 0.217 63 A C 2.154 179.639 177.584 -0.164 0.000 1.162 63 A CA 1.632 53.562 52.037 -0.179 0.000 0.662 63 A CB -0.430 18.438 19.000 -0.219 0.000 0.812 63 A HN 0.467 nan 8.150 nan 0.000 0.450 64 T N -2.146 112.272 114.554 -0.228 0.000 3.044 64 T HA 0.126 4.503 4.350 0.045 0.000 0.260 64 T C 1.299 175.942 174.700 -0.095 0.000 1.019 64 T CA 0.564 62.570 62.100 -0.156 0.000 0.921 64 T CB -0.047 68.613 68.868 -0.345 0.000 1.053 64 T HN 0.691 nan 8.240 nan 0.000 0.533 65 E N 2.421 122.555 120.200 -0.110 0.000 2.085 65 E HA -0.132 4.245 4.350 0.045 0.000 0.194 65 E C 2.292 178.843 176.600 -0.082 0.000 0.994 65 E CA 1.299 57.644 56.400 -0.092 0.000 0.801 65 E CB -0.669 28.980 29.700 -0.084 0.000 0.743 65 E HN 0.537 nan 8.360 nan 0.000 0.453 66 A N 1.194 123.971 122.820 -0.071 0.000 2.015 66 A HA -0.094 4.253 4.320 0.045 0.000 0.219 66 A C 1.216 178.713 177.584 -0.146 0.000 1.163 66 A CA 0.716 52.706 52.037 -0.079 0.000 0.646 66 A CB -0.126 18.850 19.000 -0.041 0.000 0.806 66 A HN 0.132 nan 8.150 nan 0.000 0.448 67 E N -0.066 120.019 120.200 -0.191 0.000 2.167 67 E HA 0.137 4.514 4.350 0.045 0.000 0.284 67 E C 0.496 176.859 176.600 -0.394 0.000 1.016 67 E CA -0.172 55.975 56.400 -0.421 0.000 0.817 67 E CB 1.260 30.540 29.700 -0.699 0.000 1.080 67 E HN 0.578 nan 8.360 nan 0.000 0.397 68 E N 2.784 122.701 120.200 -0.473 0.000 2.106 68 E HA -0.193 4.184 4.350 0.045 0.000 0.192 68 E C 0.373 176.847 176.600 -0.211 0.000 0.984 68 E CA 0.864 57.086 56.400 -0.297 0.000 0.806 68 E CB 0.088 29.646 29.700 -0.236 0.000 0.750 68 E HN 0.510 nan 8.360 nan 0.000 0.458 69 H N -1.527 117.424 119.070 -0.198 0.000 2.660 69 H HA 0.271 4.854 4.556 0.045 0.000 0.310 69 H C -0.994 174.452 175.328 0.196 0.000 1.080 69 H CA -0.429 55.584 56.048 -0.060 0.000 1.145 69 H CB -0.696 28.986 29.762 -0.133 0.000 1.432 69 H HN -0.087 nan 8.280 nan 0.000 0.542 70 F N 0.615 120.633 119.950 0.113 0.000 2.493 70 F HA 0.629 5.182 4.527 0.043 0.000 0.329 70 F C -0.052 175.822 175.800 0.123 0.000 1.126 70 F CA -1.436 56.691 58.000 0.212 0.000 0.937 70 F CB 2.183 41.273 39.000 0.150 0.000 1.146 70 F HN 0.070 nan 8.300 nan 0.000 0.442 71 S N 3.279 119.193 115.700 0.358 0.000 2.632 71 S HA 0.727 5.224 4.470 0.045 0.000 0.289 71 S C -0.706 173.888 174.600 -0.011 0.000 1.115 71 S CA -0.662 57.569 58.200 0.052 0.000 0.889 71 S CB 2.347 65.457 63.200 -0.150 0.000 1.116 71 S HN 0.348 nan 8.310 nan 0.000 0.486 72 I N 1.335 121.802 120.570 -0.171 0.000 2.377 72 I HA 0.445 4.641 4.170 0.045 0.000 0.293 72 I C -0.503 175.460 176.117 -0.257 0.000 0.987 72 I CA -0.489 60.702 61.300 -0.182 0.000 1.185 72 I CB 1.392 39.264 38.000 -0.213 0.000 1.341 72 I HN 0.540 nan 8.210 nan 0.000 0.455 73 C N 7.585 126.779 119.300 -0.178 0.000 2.322 73 C HA 0.478 4.964 4.460 0.045 0.000 0.324 73 C C 0.591 175.545 174.990 -0.060 0.000 1.249 73 C CA -0.543 58.369 59.018 -0.178 0.000 1.453 73 C CB -0.037 27.644 27.740 -0.098 0.000 2.145 73 C HN 0.837 nan 8.230 nan 0.000 0.466 74 L N 4.509 125.696 121.223 -0.060 0.000 2.848 74 L HA 0.217 4.583 4.340 0.045 0.000 0.240 74 L C 1.950 178.826 176.870 0.010 0.000 1.232 74 L CA 0.045 54.873 54.840 -0.020 0.000 1.031 74 L CB -0.366 41.672 42.059 -0.036 0.000 1.338 74 L HN 0.791 nan 8.230 nan 0.000 0.509 75 E N 1.547 121.766 120.200 0.031 0.000 2.085 75 E HA -0.269 4.107 4.350 0.045 0.000 0.194 75 E C 1.784 178.413 176.600 0.047 0.000 0.994 75 E CA 1.747 58.177 56.400 0.050 0.000 0.801 75 E CB 0.156 29.903 29.700 0.078 0.000 0.743 75 E HN 0.462 nan 8.360 nan 0.000 0.453 76 E N -1.009 119.222 120.200 0.053 0.000 2.204 76 E HA -0.130 4.246 4.350 0.045 0.000 0.194 76 E C 1.347 177.966 176.600 0.031 0.000 0.989 76 E CA 0.601 57.029 56.400 0.047 0.000 0.824 76 E CB 0.028 29.762 29.700 0.057 0.000 0.756 76 E HN 0.211 nan 8.360 nan 0.000 0.477 77 L N -0.044 121.195 121.223 0.026 0.000 2.599 77 L HA 0.010 4.377 4.340 0.045 0.000 0.230 77 L C 1.890 178.767 176.870 0.012 0.000 1.141 77 L CA 0.890 55.739 54.840 0.015 0.000 0.877 77 L CB 0.197 42.262 42.059 0.009 0.000 1.009 77 L HN -0.062 nan 8.230 nan 0.000 0.447 78 S N -1.321 114.389 115.700 0.017 0.000 2.371 78 S HA 0.121 4.618 4.470 0.045 0.000 0.221 78 S C 1.071 175.682 174.600 0.019 0.000 1.036 78 S CA 0.238 58.448 58.200 0.016 0.000 0.965 78 S CB 0.159 63.371 63.200 0.019 0.000 0.845 78 S HN 0.254 nan 8.310 nan 0.000 0.475 79 R N 2.225 122.741 120.500 0.027 0.000 2.652 79 R HA 0.326 4.693 4.340 0.045 0.000 0.271 79 R C 0.426 176.743 176.300 0.028 0.000 1.129 79 R CA -0.257 55.862 56.100 0.030 0.000 1.200 79 R CB 0.062 30.388 30.300 0.042 0.000 1.146 79 R HN 0.244 nan 8.270 nan 0.000 0.581 80 K N 0.007 120.425 120.400 0.031 0.000 2.120 80 K HA 0.238 4.585 4.320 0.045 0.000 0.245 80 K C 0.468 177.091 176.600 0.038 0.000 1.024 80 K CA 0.483 56.787 56.287 0.029 0.000 0.906 80 K CB 0.321 32.837 32.500 0.027 0.000 1.051 80 K HN 0.650 nan 8.250 nan 0.000 0.491 81 G N 1.520 110.340 108.800 0.033 0.000 2.595 81 G HA2 -0.255 3.731 3.960 0.045 0.000 0.382 81 G HA3 -0.255 3.731 3.960 0.045 0.000 0.382 81 G C -2.198 172.727 174.900 0.043 0.000 1.327 81 G CA -0.231 44.893 45.100 0.041 0.000 0.916 81 G HN 0.643 nan 8.290 nan 0.000 0.547 82 P HA 0.270 nan 4.420 nan 0.000 0.266 82 P C -0.217 177.077 177.300 -0.010 0.000 1.195 82 P CA 0.196 63.294 63.100 -0.004 0.000 0.768 82 P CB 0.763 32.477 31.700 0.023 0.000 0.838 83 S N 1.919 117.512 115.700 -0.178 0.000 2.578 83 S HA 0.532 5.029 4.470 0.045 0.000 0.283 83 S C -0.617 173.721 174.600 -0.437 0.000 1.195 83 S CA -0.189 57.932 58.200 -0.132 0.000 1.050 83 S CB 0.319 63.474 63.200 -0.075 0.000 1.012 83 S HN 0.337 nan 8.310 nan 0.000 0.511 84 Y N -0.006 120.269 120.300 -0.041 0.000 2.477 84 Y HA 0.298 4.875 4.550 0.045 0.000 0.347 84 Y C 1.591 177.519 175.900 0.046 0.000 0.981 84 Y CA -0.983 57.093 58.100 -0.040 0.000 1.033 84 Y CB 1.240 39.641 38.460 -0.099 0.000 1.245 84 Y HN 0.604 nan 8.280 nan 0.000 0.455 85 T N 0.730 115.357 114.554 0.121 0.000 2.803 85 T HA -0.256 4.120 4.350 0.045 0.000 0.269 85 T C 1.531 176.326 174.700 0.158 0.000 1.052 85 T CA 1.899 64.050 62.100 0.085 0.000 1.136 85 T CB -0.365 68.486 68.868 -0.027 0.000 0.864 85 T HN 0.728 nan 8.240 nan 0.000 0.467 86 Y N 2.469 122.894 120.300 0.209 0.000 2.145 86 Y HA -0.167 4.410 4.550 0.045 0.000 0.286 86 Y C 2.070 178.047 175.900 0.129 0.000 1.145 86 Y CA 1.434 59.625 58.100 0.151 0.000 1.148 86 Y CB -0.425 38.117 38.460 0.137 0.000 0.981 86 Y HN 0.163 nan 8.280 nan 0.000 0.507 87 D N -0.792 119.692 120.400 0.140 0.000 2.117 87 D HA -0.166 4.501 4.640 0.045 0.000 0.197 87 D C 2.064 178.332 176.300 -0.054 0.000 0.987 87 D CA 2.041 56.054 54.000 0.022 0.000 0.829 87 D CB -0.558 40.348 40.800 0.178 0.000 0.961 87 D HN 0.389 nan 8.370 nan 0.000 0.460 88 T N 1.381 115.939 114.554 0.006 0.000 2.652 88 T HA -0.137 4.240 4.350 0.045 0.000 0.267 88 T C 1.922 176.579 174.700 -0.073 0.000 1.039 88 T CA 1.084 63.184 62.100 0.001 0.000 1.153 88 T CB -0.079 68.821 68.868 0.054 0.000 0.863 88 T HN 0.050 nan 8.240 nan 0.000 0.428 89 M N 0.470 119.988 119.600 -0.136 0.000 2.296 89 M HA 0.147 4.653 4.480 0.045 0.000 0.265 89 M C 2.189 178.365 176.300 -0.207 0.000 1.064 89 M CA 0.710 55.880 55.300 -0.216 0.000 1.109 89 M CB -1.465 31.008 32.600 -0.211 0.000 1.396 89 M HN 0.171 nan 8.290 nan 0.000 0.430 90 L N 0.420 121.469 121.223 -0.289 0.000 1.994 90 L HA -0.204 4.163 4.340 0.045 0.000 0.208 90 L C 2.565 179.376 176.870 -0.099 0.000 1.071 90 L CA 1.922 56.602 54.840 -0.267 0.000 0.745 90 L CB -0.771 41.034 42.059 -0.423 0.000 0.892 90 L HN 0.277 nan 8.230 nan 0.000 0.431 91 Q N -0.684 119.074 119.800 -0.069 0.000 2.096 91 Q HA -0.193 4.174 4.340 0.045 0.000 0.204 91 Q C 2.092 178.141 176.000 0.082 0.000 0.982 91 Q CA 2.036 57.846 55.803 0.010 0.000 0.850 91 Q CB -0.312 28.441 28.738 0.024 0.000 0.901 91 Q HN 0.597 nan 8.270 nan 0.000 0.422 92 L N -0.906 120.359 121.223 0.070 0.000 2.156 92 L HA -0.095 4.271 4.340 0.045 0.000 0.208 92 L C 2.171 179.267 176.870 0.377 0.000 1.095 92 L CA 1.342 56.314 54.840 0.220 0.000 0.770 92 L CB -0.516 41.455 42.059 -0.146 0.000 0.914 92 L HN 0.247 nan 8.230 nan 0.000 0.439 93 T N -0.278 114.395 114.554 0.199 0.000 2.821 93 T HA -0.148 4.229 4.350 0.045 0.000 0.267 93 T C 1.892 176.711 174.700 0.198 0.000 1.046 93 T CA 1.165 63.423 62.100 0.264 0.000 1.139 93 T CB -0.017 68.922 68.868 0.119 0.000 0.871 93 T HN 0.317 nan 8.240 nan 0.000 0.454 94 K N 0.932 121.407 120.400 0.125 0.000 2.062 94 K HA 0.052 4.399 4.320 0.045 0.000 0.205 94 K C 2.392 179.021 176.600 0.049 0.000 1.051 94 K CA 0.872 57.201 56.287 0.070 0.000 0.941 94 K CB -0.011 32.511 32.500 0.037 0.000 0.719 94 K HN 0.217 nan 8.250 nan 0.000 0.440 95 K N 0.009 120.446 120.400 0.062 0.000 2.103 95 K HA -0.080 4.267 4.320 0.045 0.000 0.204 95 K C 0.137 176.529 176.600 -0.347 0.000 1.052 95 K CA 1.087 57.280 56.287 -0.157 0.000 0.945 95 K CB 0.159 32.551 32.500 -0.180 0.000 0.722 95 K HN 0.120 nan 8.250 nan 0.000 0.443 96 Y N 0.349 120.773 120.300 0.206 0.000 2.638 96 Y HA 0.200 4.777 4.550 0.045 0.000 0.367 96 Y C -1.950 174.009 175.900 0.098 0.000 1.001 96 Y CA -2.442 55.761 58.100 0.171 0.000 1.133 96 Y CB 0.710 39.321 38.460 0.252 0.000 1.199 96 Y HN 0.037 nan 8.280 nan 0.000 0.642 97 P HA -0.178 nan 4.420 nan 0.000 0.223 97 P C 0.598 177.925 177.300 0.044 0.000 1.144 97 P CA 1.461 64.615 63.100 0.089 0.000 0.783 97 P CB 0.521 32.251 31.700 0.050 0.000 0.771 98 D N -0.666 119.756 120.400 0.037 0.000 2.358 98 D HA 0.114 4.781 4.640 0.045 0.000 0.224 98 D C -0.305 175.949 176.300 -0.077 0.000 1.123 98 D CA -0.083 53.912 54.000 -0.008 0.000 0.833 98 D CB 0.027 40.833 40.800 0.010 0.000 0.946 98 D HN -0.137 nan 8.370 nan 0.000 0.505 99 V N 1.300 121.117 119.914 -0.161 0.000 2.459 99 V HA 0.279 4.426 4.120 0.045 0.000 0.295 99 V C -0.128 175.641 176.094 -0.542 0.000 1.029 99 V CA -0.872 61.158 62.300 -0.450 0.000 0.874 99 V CB 1.779 33.080 31.823 -0.871 0.000 0.985 99 V HN 0.046 nan 8.190 nan 0.000 0.438 100 Q N 3.975 123.516 119.800 -0.432 0.000 2.441 100 Q HA 0.400 4.767 4.340 0.045 0.000 0.234 100 Q C -1.246 174.527 176.000 -0.379 0.000 1.078 100 Q CA -0.333 55.282 55.803 -0.314 0.000 0.907 100 Q CB 0.403 29.052 28.738 -0.147 0.000 1.269 100 Q HN 0.653 nan 8.270 nan 0.000 0.502 101 F N 2.371 122.184 119.950 -0.228 0.000 2.427 101 F HA 0.164 4.718 4.527 0.044 0.000 0.352 101 F C 0.080 175.696 175.800 -0.307 0.000 1.100 101 F CA -0.331 57.540 58.000 -0.214 0.000 1.191 101 F CB 0.716 39.601 39.000 -0.192 0.000 1.128 101 F HN 0.518 nan 8.300 nan 0.000 0.533 102 H N 3.483 122.566 119.070 0.021 0.000 2.725 102 H HA 0.196 4.779 4.556 0.045 0.000 0.283 102 H C -0.922 174.393 175.328 -0.023 0.000 1.110 102 H CA -0.877 55.157 56.048 -0.023 0.000 1.289 102 H CB 0.418 30.150 29.762 -0.049 0.000 1.400 102 H HN 0.465 nan 8.280 nan 0.000 0.493 103 F N 3.807 123.681 119.950 -0.126 0.000 2.466 103 F HA 0.217 4.772 4.527 0.046 0.000 0.363 103 F C 0.033 175.839 175.800 0.011 0.000 1.109 103 F CA -0.415 57.513 58.000 -0.120 0.000 1.161 103 F CB 0.042 38.839 39.000 -0.339 0.000 1.117 103 F HN 0.433 nan 8.300 nan 0.000 0.539 104 I N 7.812 128.323 120.570 -0.098 0.000 2.441 104 I HA 0.253 4.450 4.170 0.045 0.000 0.287 104 I C 0.018 176.213 176.117 0.130 0.000 1.049 104 I CA -0.351 60.965 61.300 0.027 0.000 1.381 104 I CB 0.626 38.587 38.000 -0.064 0.000 1.409 104 I HN 0.460 nan 8.210 nan 0.000 0.523 105 I N 2.009 122.712 120.570 0.223 0.000 2.769 105 I HA 0.690 4.887 4.170 0.045 0.000 0.298 105 I C 0.266 176.491 176.117 0.181 0.000 1.128 105 I CA -0.982 60.473 61.300 0.257 0.000 1.031 105 I CB 1.874 40.065 38.000 0.317 0.000 1.235 105 I HN 0.554 nan 8.210 nan 0.000 0.423 106 G N 2.462 111.368 108.800 0.176 0.000 2.321 106 G HA2 0.278 4.265 3.960 0.045 0.000 0.237 106 G HA3 0.278 4.265 3.960 0.045 0.000 0.237 106 G C 0.975 175.963 174.900 0.146 0.000 1.282 106 G CA 0.086 45.277 45.100 0.152 0.000 0.886 106 G HN 1.138 nan 8.290 nan 0.000 0.528 107 G N 1.125 110.017 108.800 0.153 0.000 2.501 107 G HA2 -0.201 3.786 3.960 0.045 0.000 0.220 107 G HA3 -0.201 3.786 3.960 0.045 0.000 0.220 107 G C 1.302 176.299 174.900 0.163 0.000 1.114 107 G CA 1.304 46.482 45.100 0.129 0.000 0.757 107 G HN 0.779 nan 8.290 nan 0.000 0.559 108 D N -0.083 120.458 120.400 0.235 0.000 2.183 108 D HA -0.051 4.616 4.640 0.045 0.000 0.205 108 D C 2.080 178.471 176.300 0.152 0.000 0.962 108 D CA 0.213 54.360 54.000 0.244 0.000 0.849 108 D CB -0.392 40.520 40.800 0.187 0.000 0.978 108 D HN 0.383 nan 8.370 nan 0.000 0.488 109 M N 1.490 121.170 119.600 0.133 0.000 2.704 109 M HA 0.039 4.545 4.480 0.045 0.000 0.215 109 M C 0.618 176.984 176.300 0.109 0.000 1.156 109 M CA -0.026 55.365 55.300 0.151 0.000 1.002 109 M CB 0.094 32.806 32.600 0.188 0.000 1.781 109 M HN -0.163 nan 8.290 nan 0.000 0.486 110 V N 0.715 120.659 119.914 0.050 0.000 2.788 110 V HA -0.164 3.982 4.120 0.045 0.000 0.251 110 V C 1.816 177.881 176.094 -0.048 0.000 1.068 110 V CA 1.749 64.025 62.300 -0.040 0.000 1.090 110 V CB -0.482 31.315 31.823 -0.044 0.000 0.710 110 V HN 0.653 nan 8.190 nan 0.000 0.467 111 E N -1.249 118.961 120.200 0.018 0.000 2.444 111 E HA -0.063 4.314 4.350 0.045 0.000 0.191 111 E C 1.495 178.144 176.600 0.081 0.000 1.041 111 E CA 0.024 56.430 56.400 0.010 0.000 0.883 111 E CB -0.087 29.624 29.700 0.018 0.000 1.024 111 E HN 0.689 nan 8.360 nan 0.000 0.470 112 Y N 0.778 121.061 120.300 -0.028 0.000 2.430 112 Y HA 0.302 4.879 4.550 0.045 0.000 0.248 112 Y C 1.486 177.391 175.900 0.008 0.000 1.108 112 Y CA -0.157 57.965 58.100 0.037 0.000 1.264 112 Y CB 0.297 38.821 38.460 0.106 0.000 1.172 112 Y HN -0.025 nan 8.280 nan 0.000 0.520 113 L N 1.152 122.207 121.223 -0.281 0.000 2.043 113 L HA -0.159 4.208 4.340 0.045 0.000 0.212 113 L C -0.621 176.064 176.870 -0.308 0.000 1.075 113 L CA 1.312 55.764 54.840 -0.647 0.000 0.752 113 L CB -1.722 39.859 42.059 -0.796 0.000 0.891 113 L HN 0.144 nan 8.230 nan 0.000 0.432 114 P HA -0.194 nan 4.420 nan 0.000 0.231 114 P C 0.880 178.164 177.300 -0.027 0.000 1.154 114 P CA 1.338 64.471 63.100 0.055 0.000 0.762 114 P CB -0.085 31.656 31.700 0.068 0.000 0.790 115 K N -1.728 118.597 120.400 -0.126 0.000 2.498 115 K HA 0.064 4.411 4.320 0.045 0.000 0.207 115 K C -0.697 175.937 176.600 0.056 0.000 1.033 115 K CA -0.378 55.831 56.287 -0.131 0.000 1.138 115 K CB 0.134 32.388 32.500 -0.410 0.000 0.860 115 K HN -0.040 nan 8.250 nan 0.000 0.490 116 W N 0.735 121.919 121.300 -0.194 0.000 2.433 116 W HA 0.172 4.858 4.660 0.044 0.000 0.315 116 W C -0.207 176.329 176.519 0.028 0.000 1.087 116 W CA -1.392 55.918 57.345 -0.058 0.000 1.205 116 W CB 0.195 29.616 29.460 -0.063 0.000 1.288 116 W HN 0.023 nan 8.180 nan 0.000 0.504 117 Y N 4.941 125.305 120.300 0.108 0.000 2.846 117 Y HA -0.205 4.371 4.550 0.044 0.000 0.352 117 Y C 1.101 177.014 175.900 0.021 0.000 1.298 117 Y CA 1.264 59.390 58.100 0.044 0.000 1.634 117 Y CB -0.640 37.870 38.460 0.083 0.000 1.214 117 Y HN 0.763 nan 8.280 nan 0.000 0.529 118 N N 3.649 122.093 118.700 -0.428 0.000 2.776 118 N HA -0.319 4.448 4.740 0.045 0.000 0.250 118 N C 1.022 176.413 175.510 -0.199 0.000 1.112 118 N CA 0.384 53.125 53.050 -0.514 0.000 0.733 118 N CB -0.887 36.943 38.487 -1.096 0.000 1.097 118 N HN 0.687 nan 8.380 nan 0.000 0.558 119 I N 1.163 121.698 120.570 -0.058 0.000 2.182 119 I HA -0.347 3.850 4.170 0.045 0.000 0.248 119 I C 1.920 177.953 176.117 -0.141 0.000 1.073 119 I CA 2.025 63.294 61.300 -0.051 0.000 1.335 119 I CB -0.137 37.797 38.000 -0.110 0.000 1.031 119 I HN 0.254 nan 8.210 nan 0.000 0.420 120 E N 0.201 120.315 120.200 -0.143 0.000 2.072 120 E HA -0.180 4.196 4.350 0.045 0.000 0.191 120 E C 2.232 178.785 176.600 -0.079 0.000 0.985 120 E CA 1.218 57.544 56.400 -0.123 0.000 0.801 120 E CB -0.336 29.312 29.700 -0.087 0.000 0.750 120 E HN 0.690 nan 8.360 nan 0.000 0.452 121 A N 1.428 124.194 122.820 -0.090 0.000 1.841 121 A HA -0.156 4.191 4.320 0.045 0.000 0.214 121 A C 2.175 179.831 177.584 0.119 0.000 1.195 121 A CA 1.000 53.034 52.037 -0.005 0.000 0.611 121 A CB -0.698 18.230 19.000 -0.121 0.000 0.835 121 A HN 0.236 nan 8.150 nan 0.000 0.443 122 L N -0.046 121.286 121.223 0.181 0.000 2.081 122 L HA -0.167 4.199 4.340 0.045 0.000 0.212 122 L C 2.220 179.141 176.870 0.086 0.000 1.080 122 L CA 2.066 57.026 54.840 0.200 0.000 0.754 122 L CB -0.707 41.512 42.059 0.267 0.000 0.893 122 L HN 0.466 nan 8.230 nan 0.000 0.433 123 L N -0.993 120.262 121.223 0.052 0.000 2.270 123 L HA -0.272 4.095 4.340 0.045 0.000 0.217 123 L C 1.671 178.544 176.870 0.004 0.000 1.107 123 L CA 1.783 56.630 54.840 0.012 0.000 0.772 123 L CB -0.413 41.560 42.059 -0.142 0.000 0.902 123 L HN 0.428 nan 8.230 nan 0.000 0.439 124 D N -0.903 119.503 120.400 0.010 0.000 2.324 124 D HA -0.018 4.649 4.640 0.045 0.000 0.212 124 D C 2.264 178.563 176.300 -0.002 0.000 0.984 124 D CA 0.650 54.654 54.000 0.006 0.000 0.885 124 D CB 0.213 41.025 40.800 0.019 0.000 0.996 124 D HN 0.387 nan 8.370 nan 0.000 0.505 125 L N 0.910 122.134 121.223 0.002 0.000 2.156 125 L HA 0.003 4.370 4.340 0.045 0.000 0.208 125 L C 1.160 178.012 176.870 -0.032 0.000 1.095 125 L CA 0.576 55.411 54.840 -0.008 0.000 0.770 125 L CB -0.055 41.984 42.059 -0.035 0.000 0.914 125 L HN -0.071 nan 8.230 nan 0.000 0.439 126 V N -5.124 114.719 119.914 -0.118 0.000 3.141 126 V HA 0.547 4.693 4.120 0.045 0.000 0.312 126 V C -0.458 175.479 176.094 -0.261 0.000 1.157 126 V CA -0.584 61.591 62.300 -0.208 0.000 1.041 126 V CB 1.896 33.497 31.823 -0.371 0.000 1.071 126 V HN -0.121 nan 8.190 nan 0.000 0.441 127 T N 2.640 117.016 114.554 -0.296 0.000 2.842 127 T HA 0.591 4.968 4.350 0.045 0.000 0.308 127 T C -0.620 174.001 174.700 -0.131 0.000 1.041 127 T CA 0.126 62.108 62.100 -0.198 0.000 0.964 127 T CB 0.157 68.845 68.868 -0.299 0.000 0.972 127 T HN 0.479 nan 8.240 nan 0.000 0.460 128 F N 2.173 122.131 119.950 0.013 0.000 2.518 128 F HA 0.359 4.912 4.527 0.044 0.000 0.359 128 F C 0.583 176.429 175.800 0.077 0.000 1.118 128 F CA -0.260 57.773 58.000 0.054 0.000 1.287 128 F CB 0.670 39.655 39.000 -0.024 0.000 1.132 128 F HN 0.157 nan 8.300 nan 0.000 0.587 129 V N 2.734 122.823 119.914 0.292 0.000 2.447 129 V HA 0.501 4.648 4.120 0.045 0.000 0.292 129 V C 0.181 176.378 176.094 0.171 0.000 1.021 129 V CA -0.866 61.549 62.300 0.192 0.000 0.850 129 V CB 1.408 33.321 31.823 0.149 0.000 1.005 129 V HN 0.904 nan 8.190 nan 0.000 0.426 130 G N 3.350 112.227 108.800 0.127 0.000 2.338 130 G HA2 0.521 4.508 3.960 0.045 0.000 0.298 130 G HA3 0.521 4.508 3.960 0.045 0.000 0.298 130 G C -0.557 174.394 174.900 0.085 0.000 1.140 130 G CA -0.403 44.756 45.100 0.098 0.000 0.860 130 G HN 0.521 nan 8.290 nan 0.000 0.470 131 V N 2.048 122.023 119.914 0.102 0.000 2.408 131 V HA 0.509 4.656 4.120 0.045 0.000 0.267 131 V C 0.701 176.865 176.094 0.116 0.000 1.047 131 V CA -0.302 62.063 62.300 0.108 0.000 0.937 131 V CB 0.605 32.503 31.823 0.125 0.000 0.999 131 V HN 0.953 nan 8.190 nan 0.000 0.472 132 A N 6.593 129.472 122.820 0.098 0.000 2.318 132 A HA 0.751 5.098 4.320 0.045 0.000 0.324 132 A C 0.200 177.875 177.584 0.151 0.000 1.170 132 A CA -0.900 51.206 52.037 0.115 0.000 0.810 132 A CB 0.774 19.785 19.000 0.017 0.000 1.198 132 A HN 0.946 nan 8.150 nan 0.000 0.484 133 R N 1.921 122.556 120.500 0.225 0.000 2.582 133 R HA 0.402 4.769 4.340 0.045 0.000 0.271 133 R C -2.689 173.699 176.300 0.147 0.000 1.078 133 R CA -1.287 54.914 56.100 0.168 0.000 1.127 133 R CB -0.259 30.133 30.300 0.153 0.000 1.038 133 R HN 0.290 nan 8.270 nan 0.000 0.500 134 P HA 0.001 nan 4.420 nan 0.000 0.257 134 P C 0.356 177.709 177.300 0.090 0.000 1.189 134 P CA 1.519 64.667 63.100 0.080 0.000 0.780 134 P CB 0.624 32.359 31.700 0.058 0.000 0.772 135 G N 2.821 111.675 108.800 0.091 0.000 2.232 135 G HA2 -0.279 3.708 3.960 0.045 0.000 0.226 135 G HA3 -0.279 3.708 3.960 0.045 0.000 0.226 135 G C -0.271 174.722 174.900 0.155 0.000 0.996 135 G CA -0.453 44.704 45.100 0.096 0.000 0.626 135 G HN 0.520 nan 8.290 nan 0.000 0.509 136 Y N 4.018 124.331 120.300 0.023 0.000 2.804 136 Y HA 0.635 5.212 4.550 0.044 0.000 0.330 136 Y C 0.678 176.591 175.900 0.023 0.000 1.092 136 Y CA -1.353 56.760 58.100 0.022 0.000 1.315 136 Y CB -0.208 38.267 38.460 0.026 0.000 1.188 136 Y HN 0.173 nan 8.280 nan 0.000 0.512 137 K N 4.002 124.315 120.400 -0.145 0.000 2.276 137 K HA 0.315 4.661 4.320 0.045 0.000 0.259 137 K C -1.080 175.261 176.600 -0.432 0.000 1.001 137 K CA -0.404 55.752 56.287 -0.218 0.000 0.927 137 K CB 0.722 33.164 32.500 -0.097 0.000 0.969 137 K HN 0.435 nan 8.250 nan 0.000 0.490 138 L N 1.573 122.609 121.223 -0.313 0.000 2.334 138 L HA 0.467 4.834 4.340 0.045 0.000 0.272 138 L C -0.006 176.765 176.870 -0.165 0.000 1.020 138 L CA -0.478 54.183 54.840 -0.299 0.000 0.812 138 L CB 1.274 43.198 42.059 -0.226 0.000 1.264 138 L HN 0.405 nan 8.230 nan 0.000 0.439 139 R N 0.454 120.874 120.500 -0.133 0.000 2.445 139 R HA 0.833 5.200 4.340 0.045 0.000 0.308 139 R C -0.751 175.485 176.300 -0.106 0.000 0.961 139 R CA -0.598 55.443 56.100 -0.098 0.000 0.862 139 R CB 2.005 32.263 30.300 -0.069 0.000 1.144 139 R HN 0.677 nan 8.270 nan 0.000 0.447 140 T N 1.363 115.837 114.554 -0.134 0.000 3.094 140 T HA 0.156 4.533 4.350 0.045 0.000 0.373 140 T C -2.087 172.455 174.700 -0.265 0.000 1.806 140 T CA -0.910 61.063 62.100 -0.211 0.000 1.107 140 T CB 1.217 69.987 68.868 -0.163 0.000 1.632 140 T HN 0.486 nan 8.240 nan 0.000 0.488 141 P HA 0.107 nan 4.420 nan 0.000 0.219 141 P C 0.101 177.222 177.300 -0.299 0.000 1.154 141 P CA 0.644 63.498 63.100 -0.410 0.000 0.826 141 P CB -0.089 31.293 31.700 -0.529 0.000 0.795 142 Y N 1.165 121.426 120.300 -0.066 0.000 2.497 142 Y HA 0.240 4.816 4.550 0.044 0.000 0.334 142 Y C -1.717 174.167 175.900 -0.028 0.000 1.199 142 Y CA -3.181 54.890 58.100 -0.048 0.000 1.425 142 Y CB -1.483 36.934 38.460 -0.071 0.000 1.291 142 Y HN -0.065 nan 8.280 nan 0.000 0.562 143 P HA 0.120 nan 4.420 nan 0.000 0.259 143 P C -0.428 176.937 177.300 0.108 0.000 1.635 143 P CA 0.194 63.347 63.100 0.089 0.000 1.199 143 P CB -0.132 31.610 31.700 0.070 0.000 1.850 144 I N 1.704 122.335 120.570 0.102 0.000 2.331 144 I HA 0.178 4.375 4.170 0.045 0.000 0.292 144 I C 0.146 176.316 176.117 0.088 0.000 0.998 144 I CA -0.310 61.062 61.300 0.120 0.000 1.267 144 I CB 1.067 39.129 38.000 0.102 0.000 1.386 144 I HN 0.085 nan 8.210 nan 0.000 0.476 145 T N 5.166 119.784 114.554 0.107 0.000 2.900 145 T HA 0.125 4.502 4.350 0.045 0.000 0.307 145 T C -0.047 174.699 174.700 0.076 0.000 1.065 145 T CA 0.138 62.289 62.100 0.086 0.000 1.105 145 T CB 0.774 69.707 68.868 0.109 0.000 0.979 145 T HN 0.687 nan 8.240 nan 0.000 0.544 146 T N 1.751 116.336 114.554 0.052 0.000 2.912 146 T HA 0.589 4.966 4.350 0.045 0.000 0.299 146 T C -1.377 173.348 174.700 0.042 0.000 1.052 146 T CA -0.594 61.531 62.100 0.042 0.000 0.996 146 T CB 0.893 69.768 68.868 0.012 0.000 1.070 146 T HN 0.324 nan 8.240 nan 0.000 0.465 147 V N 4.334 124.278 119.914 0.051 0.000 2.531 147 V HA 0.482 4.629 4.120 0.045 0.000 0.301 147 V C -0.010 176.123 176.094 0.065 0.000 1.034 147 V CA -0.959 61.374 62.300 0.055 0.000 0.865 147 V CB 1.832 33.692 31.823 0.063 0.000 0.995 147 V HN 0.898 nan 8.190 nan 0.000 0.424 148 E N 4.203 124.439 120.200 0.060 0.000 2.259 148 E HA 0.554 4.931 4.350 0.045 0.000 0.281 148 E C -1.079 175.570 176.600 0.082 0.000 1.037 148 E CA -0.080 56.362 56.400 0.070 0.000 0.854 148 E CB 1.095 30.829 29.700 0.057 0.000 1.051 148 E HN 0.513 nan 8.360 nan 0.000 0.409 149 I N 4.864 125.493 120.570 0.098 0.000 2.569 149 I HA 0.267 4.464 4.170 0.045 0.000 0.290 149 I C -2.370 173.813 176.117 0.109 0.000 1.088 149 I CA -2.637 58.728 61.300 0.109 0.000 1.047 149 I CB 2.040 40.119 38.000 0.131 0.000 1.237 149 I HN 0.271 nan 8.210 nan 0.000 0.421 150 P HA -0.051 nan 4.420 nan 0.000 0.261 150 P C -0.509 176.861 177.300 0.116 0.000 1.173 150 P CA 0.083 63.231 63.100 0.079 0.000 0.760 150 P CB 0.407 32.134 31.700 0.045 0.000 0.783 151 E N 2.953 123.218 120.200 0.107 0.000 2.366 151 E HA 0.132 4.509 4.350 0.045 0.000 0.266 151 E C -1.333 175.396 176.600 0.216 0.000 1.015 151 E CA 0.334 56.817 56.400 0.138 0.000 0.906 151 E CB -0.220 29.536 29.700 0.092 0.000 0.979 151 E HN 0.151 nan 8.360 nan 0.000 0.443 152 F N 4.605 124.581 119.950 0.043 0.000 2.931 152 F HA 0.449 5.002 4.527 0.043 0.000 0.375 152 F C -0.543 175.268 175.800 0.018 0.000 1.243 152 F CA -1.625 56.398 58.000 0.038 0.000 1.206 152 F CB 0.572 39.613 39.000 0.069 0.000 1.643 152 F HN 0.522 nan 8.300 nan 0.000 0.593 153 A N 4.359 127.254 122.820 0.124 0.000 3.076 153 A HA 0.458 4.805 4.320 0.045 0.000 0.269 153 A C -0.415 177.038 177.584 -0.219 0.000 1.916 153 A CA 0.245 52.253 52.037 -0.048 0.000 1.492 153 A CB -0.769 18.228 19.000 -0.005 0.000 1.000 153 A HN 0.483 nan 8.150 nan 0.000 0.615 154 V N 1.781 121.422 119.914 -0.455 0.000 2.680 154 V HA 0.836 4.982 4.120 0.045 0.000 0.309 154 V C -0.060 175.643 176.094 -0.651 0.000 1.052 154 V CA 0.290 62.215 62.300 -0.625 0.000 0.908 154 V CB 2.298 33.522 31.823 -0.998 0.000 1.001 154 V HN 1.015 nan 8.190 nan 0.000 0.431 155 S N 3.217 118.576 115.700 -0.568 0.000 2.618 155 S HA 0.467 4.964 4.470 0.045 0.000 0.277 155 S C 0.632 175.064 174.600 -0.281 0.000 1.138 155 S CA 0.062 58.048 58.200 -0.357 0.000 0.844 155 S CB 1.745 64.858 63.200 -0.146 0.000 1.127 155 S HN 0.719 nan 8.310 nan 0.000 0.474 156 S N 1.424 117.134 115.700 0.017 0.000 2.382 156 S HA -0.109 4.388 4.470 0.045 0.000 0.228 156 S C 2.039 176.600 174.600 -0.066 0.000 1.027 156 S CA 1.579 59.815 58.200 0.061 0.000 0.991 156 S CB -0.708 62.562 63.200 0.118 0.000 0.823 156 S HN 0.811 nan 8.310 nan 0.000 0.469 157 S N 1.638 117.302 115.700 -0.060 0.000 2.353 157 S HA -0.093 4.404 4.470 0.045 0.000 0.222 157 S C 1.855 176.400 174.600 -0.091 0.000 1.035 157 S CA 1.376 59.534 58.200 -0.069 0.000 1.025 157 S CB -0.610 62.560 63.200 -0.050 0.000 0.902 157 S HN 0.519 nan 8.310 nan 0.000 0.440 158 L N 0.779 121.935 121.223 -0.111 0.000 2.042 158 L HA -0.093 4.273 4.340 0.045 0.000 0.210 158 L C 2.306 179.103 176.870 -0.121 0.000 1.076 158 L CA 1.590 56.359 54.840 -0.118 0.000 0.749 158 L CB -0.304 41.662 42.059 -0.154 0.000 0.893 158 L HN 0.416 nan 8.230 nan 0.000 0.432 159 L N -0.700 120.441 121.223 -0.137 0.000 2.027 159 L HA -0.198 4.169 4.340 0.045 0.000 0.206 159 L C 2.859 179.690 176.870 -0.065 0.000 1.074 159 L CA 1.245 56.030 54.840 -0.092 0.000 0.745 159 L CB -0.571 41.465 42.059 -0.038 0.000 0.898 159 L HN 0.219 nan 8.230 nan 0.000 0.433 160 R N -0.127 120.248 120.500 -0.209 0.000 2.091 160 R HA -0.172 4.195 4.340 0.045 0.000 0.238 160 R C 2.225 178.492 176.300 -0.055 0.000 1.136 160 R CA 1.307 57.223 56.100 -0.306 0.000 0.959 160 R CB -0.311 29.793 30.300 -0.326 0.000 0.856 160 R HN 0.343 nan 8.270 nan 0.000 0.437 161 E N 0.420 120.592 120.200 -0.047 0.000 2.110 161 E HA -0.156 4.221 4.350 0.045 0.000 0.193 161 E C 2.001 178.597 176.600 -0.007 0.000 0.988 161 E CA 1.048 57.440 56.400 -0.013 0.000 0.804 161 E CB -0.172 29.512 29.700 -0.027 0.000 0.745 161 E HN 0.328 nan 8.360 nan 0.000 0.458 162 R N -0.336 120.137 120.500 -0.045 0.000 2.073 162 R HA -0.117 4.249 4.340 0.045 0.000 0.234 162 R C 2.381 178.638 176.300 -0.072 0.000 1.134 162 R CA 1.136 57.181 56.100 -0.092 0.000 0.952 162 R CB -0.472 29.717 30.300 -0.184 0.000 0.850 162 R HN 0.238 nan 8.270 nan 0.000 0.433 163 Y N 1.228 121.521 120.300 -0.011 0.000 2.224 163 Y HA -0.192 4.384 4.550 0.042 0.000 0.289 163 Y C 2.292 178.232 175.900 0.066 0.000 1.146 163 Y CA 1.452 59.582 58.100 0.051 0.000 1.182 163 Y CB -0.075 38.455 38.460 0.116 0.000 0.983 163 Y HN -0.016 nan 8.280 nan 0.000 0.524 164 K N -0.293 120.228 120.400 0.201 0.000 2.103 164 K HA -0.120 4.227 4.320 0.045 0.000 0.204 164 K C 1.400 178.048 176.600 0.081 0.000 1.052 164 K CA 1.255 57.624 56.287 0.136 0.000 0.945 164 K CB 0.029 32.591 32.500 0.103 0.000 0.722 164 K HN 0.195 nan 8.250 nan 0.000 0.443 165 E N 0.599 120.828 120.200 0.049 0.000 2.489 165 E HA -0.051 4.325 4.350 0.045 0.000 0.193 165 E C 0.095 176.706 176.600 0.019 0.000 1.057 165 E CA 0.257 56.671 56.400 0.024 0.000 0.866 165 E CB 0.371 30.073 29.700 0.003 0.000 0.916 165 E HN 0.017 nan 8.360 nan 0.000 0.500 166 K N 0.598 121.018 120.400 0.034 0.000 3.339 166 K HA -0.191 4.155 4.320 0.045 0.000 0.299 166 K C -0.151 176.439 176.600 -0.018 0.000 1.270 166 K CA 0.710 57.013 56.287 0.027 0.000 0.875 166 K CB -1.572 30.945 32.500 0.029 0.000 1.298 166 K HN 0.168 nan 8.250 nan 0.000 0.485 167 K N 0.174 120.539 120.400 -0.058 0.000 2.118 167 K HA 0.313 4.660 4.320 0.045 0.000 0.264 167 K C -0.067 176.439 176.600 -0.156 0.000 1.000 167 K CA -0.051 56.185 56.287 -0.084 0.000 0.929 167 K CB 1.122 33.576 32.500 -0.077 0.000 1.021 167 K HN 0.131 nan 8.250 nan 0.000 0.463 168 T N 1.047 115.535 114.554 -0.110 0.000 2.903 168 T HA 0.060 4.437 4.350 0.045 0.000 0.314 168 T C 0.177 174.771 174.700 -0.177 0.000 1.078 168 T CA -0.283 61.744 62.100 -0.123 0.000 1.114 168 T CB 0.122 68.967 68.868 -0.038 0.000 0.987 168 T HN 0.706 nan 8.240 nan 0.000 0.548 169 C N 3.728 122.909 119.300 -0.198 0.000 3.626 169 C HA 0.412 4.899 4.460 0.045 0.000 0.276 169 C C 0.645 175.618 174.990 -0.028 0.000 1.694 169 C CA -0.695 58.221 59.018 -0.169 0.000 1.785 169 C CB -0.949 26.561 27.740 -0.384 0.000 3.152 169 C HN 0.872 nan 8.230 nan 0.000 0.571 170 K N 0.576 120.961 120.400 -0.026 0.000 2.448 170 K HA 0.137 4.484 4.320 0.045 0.000 0.278 170 K C 0.023 176.650 176.600 0.044 0.000 1.009 170 K CA 0.632 56.850 56.287 -0.113 0.000 0.995 170 K CB 0.128 32.488 32.500 -0.233 0.000 0.917 170 K HN 0.504 nan 8.250 nan 0.000 0.481 171 Y N 0.469 120.891 120.300 0.204 0.000 4.907 171 Y HA -0.290 4.270 4.550 0.016 0.000 0.246 171 Y C 0.543 176.698 175.900 0.426 0.000 0.968 171 Y CA 0.382 58.639 58.100 0.261 0.000 1.961 171 Y CB -1.768 36.774 38.460 0.135 0.000 1.487 171 Y HN 0.559 nan 8.280 nan 0.000 0.575 172 L N -0.090 121.409 121.223 0.461 0.000 2.609 172 L HA 0.321 4.688 4.340 0.045 0.000 0.230 172 L C 0.614 177.693 176.870 0.348 0.000 1.087 172 L CA 0.386 55.476 54.840 0.416 0.000 0.874 172 L CB 0.545 42.684 42.059 0.133 0.000 1.114 172 L HN 0.262 nan 8.230 nan 0.000 0.488 173 L N -5.166 116.192 121.223 0.226 0.000 2.671 173 L HA 0.674 5.041 4.340 0.045 0.000 0.259 173 L C -2.929 173.743 176.870 -0.328 0.000 1.021 173 L CA -2.059 52.678 54.840 -0.172 0.000 0.871 173 L CB 1.191 43.267 42.059 0.028 0.000 1.472 173 L HN -0.331 nan 8.230 nan 0.000 0.410 174 P HA 0.049 nan 4.420 nan 0.000 0.266 174 P C 0.012 177.300 177.300 -0.020 0.000 1.193 174 P CA 0.203 63.156 63.100 -0.245 0.000 0.770 174 P CB 0.721 32.292 31.700 -0.215 0.000 0.836 175 E N 2.647 122.879 120.200 0.054 0.000 2.058 175 E HA -0.216 4.161 4.350 0.045 0.000 0.194 175 E C 1.493 178.120 176.600 0.046 0.000 0.997 175 E CA 1.756 58.185 56.400 0.049 0.000 0.801 175 E CB -0.329 29.401 29.700 0.050 0.000 0.746 175 E HN 0.334 nan 8.360 nan 0.000 0.450 176 K N -0.470 119.950 120.400 0.035 0.000 2.074 176 K HA -0.162 4.185 4.320 0.045 0.000 0.209 176 K C 2.054 178.687 176.600 0.054 0.000 1.048 176 K CA 1.576 57.884 56.287 0.035 0.000 0.926 176 K CB -0.264 32.239 32.500 0.006 0.000 0.713 176 K HN 0.039 nan 8.250 nan 0.000 0.444 177 V N 1.482 121.409 119.914 0.022 0.000 2.427 177 V HA -0.237 3.910 4.120 0.045 0.000 0.248 177 V C 2.352 178.520 176.094 0.123 0.000 1.051 177 V CA 1.579 63.901 62.300 0.038 0.000 1.048 177 V CB -0.439 31.380 31.823 -0.007 0.000 0.666 177 V HN 0.353 nan 8.190 nan 0.000 0.456 178 Q N -0.390 119.481 119.800 0.119 0.000 2.020 178 Q HA -0.162 4.205 4.340 0.045 0.000 0.202 178 Q C 2.468 178.546 176.000 0.130 0.000 0.982 178 Q CA 1.865 57.768 55.803 0.166 0.000 0.838 178 Q CB -0.368 28.462 28.738 0.153 0.000 0.899 178 Q HN 0.531 nan 8.270 nan 0.000 0.423 179 V N 0.489 120.463 119.914 0.101 0.000 2.282 179 V HA -0.308 3.838 4.120 0.045 0.000 0.249 179 V C 2.058 178.187 176.094 0.059 0.000 1.057 179 V CA 2.171 64.513 62.300 0.069 0.000 1.032 179 V CB -0.773 31.085 31.823 0.058 0.000 0.645 179 V HN 0.408 nan 8.190 nan 0.000 0.447 180 Y N 0.219 120.505 120.300 -0.023 0.000 2.151 180 Y HA -0.280 4.295 4.550 0.042 0.000 0.284 180 Y C 2.249 178.102 175.900 -0.079 0.000 1.166 180 Y CA 2.017 60.088 58.100 -0.048 0.000 1.163 180 Y CB -0.168 38.262 38.460 -0.050 0.000 0.974 180 Y HN 0.196 nan 8.280 nan 0.000 0.511 181 I N 0.039 120.652 120.570 0.072 0.000 2.202 181 I HA -0.283 3.914 4.170 0.045 0.000 0.242 181 I C 2.176 178.200 176.117 -0.155 0.000 1.091 181 I CA 1.798 63.039 61.300 -0.097 0.000 1.368 181 I CB -0.381 37.506 38.000 -0.188 0.000 1.058 181 I HN 0.292 nan 8.210 nan 0.000 0.410 182 E N 0.309 120.476 120.200 -0.055 0.000 2.110 182 E HA -0.251 4.126 4.350 0.045 0.000 0.193 182 E C 2.250 178.801 176.600 -0.082 0.000 0.988 182 E CA 0.886 57.272 56.400 -0.023 0.000 0.804 182 E CB -0.140 29.583 29.700 0.039 0.000 0.745 182 E HN 0.359 nan 8.360 nan 0.000 0.458 183 R N 1.117 121.539 120.500 -0.130 0.000 2.073 183 R HA -0.032 4.335 4.340 0.045 0.000 0.229 183 R C 0.999 177.160 176.300 -0.232 0.000 1.120 183 R CA 1.338 57.340 56.100 -0.164 0.000 0.967 183 R CB -0.000 30.196 30.300 -0.172 0.000 0.862 183 R HN 0.145 nan 8.270 nan 0.000 0.436 184 N N -0.188 118.297 118.700 -0.359 0.000 2.313 184 N HA 0.084 4.850 4.740 0.045 0.000 0.207 184 N C -0.157 175.195 175.510 -0.263 0.000 1.141 184 N CA 0.246 53.075 53.050 -0.368 0.000 0.830 184 N CB 0.864 38.984 38.487 -0.612 0.000 1.008 184 N HN 0.358 nan 8.380 nan 0.000 0.481 185 G N 1.790 110.467 108.800 -0.204 0.000 2.386 185 G HA2 -0.281 3.705 3.960 0.045 0.000 0.295 185 G HA3 -0.281 3.705 3.960 0.045 0.000 0.295 185 G C -0.140 174.635 174.900 -0.207 0.000 0.979 185 G CA 0.241 45.248 45.100 -0.156 0.000 1.193 185 G HN 0.265 nan 8.290 nan 0.000 0.508 186 L N -0.249 120.788 121.223 -0.311 0.000 2.357 186 L HA 0.480 4.847 4.340 0.045 0.000 0.273 186 L C 1.056 177.644 176.870 -0.469 0.000 1.080 186 L CA -1.238 53.267 54.840 -0.558 0.000 0.803 186 L CB 0.763 42.297 42.059 -0.875 0.000 1.174 186 L HN 0.432 nan 8.230 nan 0.000 0.443 187 Y N -0.058 120.202 120.300 -0.066 0.000 3.389 187 Y HA -0.239 4.337 4.550 0.043 0.000 0.213 187 Y C 0.134 176.048 175.900 0.024 0.000 1.272 187 Y CA 0.150 58.241 58.100 -0.016 0.000 1.444 187 Y CB -2.441 36.012 38.460 -0.012 0.000 1.445 187 Y HN 0.555 nan 8.280 nan 0.000 0.583 188 E N 0.174 120.417 120.200 0.073 0.000 2.133 188 E HA 0.712 5.089 4.350 0.045 0.000 0.274 188 E C 0.081 176.712 176.600 0.052 0.000 0.930 188 E CA -0.310 56.129 56.400 0.064 0.000 0.770 188 E CB 1.950 31.659 29.700 0.015 0.000 1.104 188 E HN 0.256 nan 8.360 nan 0.000 0.403 189 S N 0.000 115.737 115.700 0.061 0.000 2.498 189 S HA 0.000 4.497 4.470 0.045 0.000 0.327 189 S CA 0.000 58.227 58.200 0.045 0.000 1.107 189 S CB 0.000 63.225 63.200 0.042 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517