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 2zzu_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.321 61.300 0.034 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 4.184 124.124 119.914 0.043 0.000 2.357 17 V HA 0.688 4.820 4.120 0.020 0.000 0.284 17 V C 1.008 177.116 176.094 0.023 0.000 1.018 17 V CA 0.498 62.816 62.300 0.030 0.000 0.841 17 V CB 1.227 33.070 31.823 0.033 0.000 0.991 17 V HN 1.164 nan 8.190 nan 0.000 0.437 18 G N 3.778 112.580 108.800 0.003 0.000 2.136 18 G HA2 -0.144 3.828 3.960 0.020 0.000 0.242 18 G HA3 -0.144 3.828 3.960 0.020 0.000 0.242 18 G C 0.454 175.347 174.900 -0.012 0.000 0.989 18 G CA 0.193 45.283 45.100 -0.016 0.000 0.682 18 G HN 1.253 nan 8.290 nan 0.000 0.522 19 G N -0.979 107.822 108.800 0.001 0.000 2.736 19 G HA2 0.746 4.718 3.960 0.020 0.000 0.229 19 G HA3 0.746 4.718 3.960 0.020 0.000 0.229 19 G C -0.190 174.702 174.900 -0.012 0.000 1.380 19 G CA -0.434 44.667 45.100 0.001 0.000 1.040 19 G HN 0.448 nan 8.290 nan 0.000 0.568 20 K N -1.321 119.069 120.400 -0.017 0.000 2.509 20 K HA 0.475 4.807 4.320 0.020 0.000 0.266 20 K C -1.093 175.489 176.600 -0.030 0.000 0.987 20 K CA -0.837 55.438 56.287 -0.020 0.000 0.868 20 K CB 2.693 35.184 32.500 -0.016 0.000 1.421 20 K HN 0.223 nan 8.250 nan 0.000 0.444 21 V N 1.354 121.256 119.914 -0.021 0.000 2.673 21 V HA -0.079 4.054 4.120 0.020 0.000 0.303 21 V C 0.225 176.317 176.094 -0.005 0.000 1.046 21 V CA -0.279 62.012 62.300 -0.015 0.000 1.126 21 V CB 0.733 32.570 31.823 0.024 0.000 0.934 21 V HN 0.795 nan 8.190 nan 0.000 0.487 22 c N 8.852 127.443 118.600 -0.015 0.000 2.464 22 c HA 0.385 4.967 4.570 0.020 0.000 0.370 22 c C -1.971 172.134 174.090 0.024 0.000 1.267 22 c CA -1.931 54.376 56.329 -0.037 0.000 1.781 22 c CB -0.146 42.299 42.510 -0.109 0.000 2.431 22 c HN 0.784 nan 8.230 nan 0.000 0.556 23 P HA -0.022 nan 4.420 nan 0.000 0.261 23 P C -0.555 176.612 177.300 -0.221 0.000 1.173 23 P CA 0.461 63.506 63.100 -0.092 0.000 0.760 23 P CB 0.351 31.996 31.700 -0.092 0.000 0.783 24 K N 3.214 123.321 120.400 -0.489 0.000 2.473 24 K HA 0.050 4.382 4.320 0.020 0.000 0.277 24 K C 1.250 177.695 176.600 -0.259 0.000 1.052 24 K CA 1.223 57.139 56.287 -0.618 0.000 1.114 24 K CB -0.847 31.224 32.500 -0.715 0.000 0.869 24 K HN 0.777 nan 8.250 nan 0.000 0.481 25 G N 3.695 112.371 108.800 -0.206 0.000 2.254 25 G HA2 -0.249 3.723 3.960 0.020 0.000 0.225 25 G HA3 -0.249 3.723 3.960 0.020 0.000 0.225 25 G C 0.533 175.213 174.900 -0.366 0.000 1.003 25 G CA 0.252 45.163 45.100 -0.315 0.000 0.622 25 G HN 0.734 nan 8.290 nan 0.000 0.507 26 E N -0.723 119.282 120.200 -0.325 0.000 2.476 26 E HA 0.305 4.667 4.350 0.020 0.000 0.191 26 E C 0.440 176.725 176.600 -0.526 0.000 1.064 26 E CA 0.409 56.584 56.400 -0.375 0.000 0.866 26 E CB 0.149 29.696 29.700 -0.255 0.000 0.952 26 E HN 0.420 nan 8.360 nan 0.000 0.492 27 c N 1.134 119.407 118.600 -0.546 0.000 3.025 27 c HA 0.170 4.752 4.570 0.020 0.000 0.240 27 c C -1.343 172.302 174.090 -0.742 0.000 2.061 27 c CA -0.921 55.003 56.329 -0.675 0.000 1.571 27 c CB 0.215 42.509 42.510 -0.361 0.000 3.075 27 c HN 0.322 nan 8.230 nan 0.000 0.479 28 P HA -0.149 nan 4.420 nan 0.000 0.220 28 P C 0.759 177.868 177.300 -0.319 0.000 1.144 28 P CA 1.728 64.512 63.100 -0.527 0.000 0.800 28 P CB -0.047 31.350 31.700 -0.506 0.000 0.772 29 W N -0.661 120.630 121.300 -0.016 0.000 3.290 29 W HA 0.417 5.092 4.660 0.024 0.000 0.287 29 W C 0.745 177.298 176.519 0.056 0.000 1.288 29 W CA -0.787 56.574 57.345 0.027 0.000 1.725 29 W CB -1.611 27.860 29.460 0.018 0.000 1.103 29 W HN -0.126 nan 8.180 nan 0.000 0.670 30 Q N 2.186 122.080 119.800 0.156 0.000 2.337 30 Q HA 0.322 4.674 4.340 0.020 0.000 0.270 30 Q C -0.640 175.516 176.000 0.261 0.000 1.002 30 Q CA 0.252 56.173 55.803 0.196 0.000 0.888 30 Q CB 1.020 29.769 28.738 0.018 0.000 1.222 30 Q HN 0.103 nan 8.270 nan 0.000 0.400 31 V N 4.605 124.699 119.914 0.300 0.000 2.769 31 V HA 0.503 4.635 4.120 0.020 0.000 0.312 31 V C -1.041 175.267 176.094 0.357 0.000 1.061 31 V CA -1.063 61.410 62.300 0.288 0.000 0.931 31 V CB 1.762 33.717 31.823 0.219 0.000 1.010 31 V HN 0.784 nan 8.190 nan 0.000 0.433 32 L N 4.603 125.954 121.223 0.213 0.000 2.305 32 L HA 0.624 4.976 4.340 0.020 0.000 0.284 32 L C -0.906 175.979 176.870 0.025 0.000 1.013 32 L CA 0.035 54.910 54.840 0.059 0.000 0.819 32 L CB 1.152 43.016 42.059 -0.326 0.000 1.227 32 L HN 0.543 nan 8.230 nan 0.000 0.417 33 L N 6.369 127.610 121.223 0.030 0.000 2.295 33 L HA 0.558 4.910 4.340 0.020 0.000 0.285 33 L C -0.818 176.029 176.870 -0.038 0.000 1.035 33 L CA -0.517 54.332 54.840 0.016 0.000 0.806 33 L CB 1.524 43.600 42.059 0.029 0.000 1.214 33 L HN 0.573 nan 8.230 nan 0.000 0.426 34 L N 3.879 125.082 121.223 -0.034 0.000 2.370 34 L HA 0.714 5.066 4.340 0.020 0.000 0.266 34 L C -0.385 176.459 176.870 -0.045 0.000 1.002 34 L CA -0.665 54.142 54.840 -0.055 0.000 0.818 34 L CB 2.427 44.451 42.059 -0.059 0.000 1.325 34 L HN 0.322 nan 8.230 nan 0.000 0.418 38 G N 0.426 109.202 108.800 -0.039 0.000 2.205 38 G HA2 -0.243 3.729 3.960 0.020 0.000 0.261 38 G HA3 -0.243 3.729 3.960 0.020 0.000 0.261 38 G C 0.284 175.154 174.900 -0.051 0.000 0.980 38 G CA 0.462 45.538 45.100 -0.040 0.000 0.632 38 G HN 0.738 nan 8.290 nan 0.000 0.533 39 A N -0.156 122.630 122.820 -0.057 0.000 2.303 39 A HA 0.757 5.089 4.320 0.020 0.000 0.317 39 A C 0.458 177.996 177.584 -0.077 0.000 1.149 39 A CA 0.439 52.437 52.037 -0.064 0.000 0.822 39 A CB 0.701 19.667 19.000 -0.058 0.000 1.131 39 A HN 0.699 nan 8.150 nan 0.000 0.493 40 Q N 0.558 120.307 119.800 -0.084 0.000 2.300 40 Q HA 0.229 4.581 4.340 0.020 0.000 0.280 40 Q C 0.008 175.963 176.000 -0.075 0.000 1.033 40 Q CA 0.088 55.836 55.803 -0.091 0.000 0.903 40 Q CB 0.502 29.185 28.738 -0.091 0.000 1.195 40 Q HN 0.750 nan 8.270 nan 0.000 0.386 41 L N 3.864 125.037 121.223 -0.082 0.000 2.614 41 L HA 0.410 4.762 4.340 0.020 0.000 0.185 41 L C -0.556 176.251 176.870 -0.105 0.000 1.098 41 L CA 0.734 55.508 54.840 -0.110 0.000 0.852 41 L CB 1.096 43.059 42.059 -0.160 0.000 1.213 41 L HN 0.783 nan 8.230 nan 0.000 0.491 42 c N -1.787 116.765 118.600 -0.079 0.000 3.293 42 c HA 0.757 5.339 4.570 0.020 0.000 0.362 42 c C 0.323 174.451 174.090 0.065 0.000 1.539 42 c CA -0.556 55.746 56.329 -0.045 0.000 1.201 42 c CB 0.980 43.384 42.510 -0.176 0.000 1.770 42 c HN 0.553 nan 8.230 nan 0.000 0.440 43 G N -0.562 108.300 108.800 0.104 0.000 2.552 43 G HA2 0.796 4.768 3.960 0.020 0.000 0.318 43 G HA3 0.796 4.768 3.960 0.020 0.000 0.318 43 G C -0.411 174.585 174.900 0.160 0.000 1.240 43 G CA 0.210 45.426 45.100 0.194 0.000 1.002 43 G HN 1.474 nan 8.290 nan 0.000 0.493 44 G N -2.105 106.815 108.800 0.200 0.000 2.559 44 G HA2 0.562 4.534 3.960 0.020 0.000 0.291 44 G HA3 0.562 4.534 3.960 0.020 0.000 0.291 44 G C -1.409 173.621 174.900 0.216 0.000 1.424 44 G CA -0.376 44.840 45.100 0.193 0.000 0.786 44 G HN 0.743 nan 8.290 nan 0.000 0.485 45 T N 0.498 115.179 114.554 0.212 0.000 2.879 45 T HA 0.500 4.862 4.350 0.020 0.000 0.290 45 T C -0.787 174.047 174.700 0.223 0.000 0.993 45 T CA -0.374 61.862 62.100 0.227 0.000 0.975 45 T CB 1.796 70.773 68.868 0.182 0.000 0.981 45 T HN 0.569 nan 8.240 nan 0.000 0.439 46 L N 4.854 126.227 121.223 0.251 0.000 2.349 46 L HA 0.554 4.906 4.340 0.020 0.000 0.275 46 L C 0.740 177.738 176.870 0.214 0.000 1.115 46 L CA -0.005 54.974 54.840 0.231 0.000 0.820 46 L CB 0.374 42.570 42.059 0.229 0.000 1.135 46 L HN 0.807 nan 8.230 nan 0.000 0.445 47 I N 0.343 121.034 120.570 0.203 0.000 4.240 47 I HA 0.492 4.674 4.170 0.020 0.000 0.331 47 I C -0.528 175.691 176.117 0.170 0.000 1.381 47 I CA -0.328 61.071 61.300 0.164 0.000 1.136 47 I CB 0.018 38.106 38.000 0.147 0.000 1.137 47 I HN 0.701 nan 8.210 nan 0.000 0.411 48 N N -0.789 118.030 118.700 0.199 0.000 3.356 48 N HA 0.059 4.811 4.740 0.020 0.000 0.246 48 N C 0.460 176.070 175.510 0.166 0.000 1.480 48 N CA 0.031 53.192 53.050 0.186 0.000 0.877 48 N CB 0.412 39.033 38.487 0.223 0.000 1.431 48 N HN -0.050 nan 8.380 nan 0.000 0.500 49 T N -2.265 112.364 114.554 0.125 0.000 3.051 49 T HA 0.093 4.455 4.350 0.020 0.000 0.269 49 T C 1.121 175.838 174.700 0.028 0.000 1.127 49 T CA 1.093 63.238 62.100 0.076 0.000 1.107 49 T CB -0.576 68.323 68.868 0.052 0.000 0.898 49 T HN 0.513 nan 8.240 nan 0.000 0.517 50 I N -2.428 118.153 120.570 0.019 0.000 4.032 50 I HA 0.354 4.536 4.170 0.020 0.000 0.313 50 I C 0.084 176.004 176.117 -0.329 0.000 1.272 50 I CA -0.533 60.645 61.300 -0.203 0.000 1.307 50 I CB 0.438 38.228 38.000 -0.350 0.000 1.155 50 I HN 0.191 nan 8.210 nan 0.000 0.431 51 W N 0.834 122.166 121.300 0.054 0.000 2.570 51 W HA 0.607 5.280 4.660 0.021 0.000 0.337 51 W C -0.641 175.927 176.519 0.082 0.000 1.067 51 W CA -0.679 56.701 57.345 0.059 0.000 1.229 51 W CB 1.361 30.850 29.460 0.048 0.000 1.355 51 W HN -0.449 nan 8.180 nan 0.000 0.555 52 V N 3.030 123.156 119.914 0.352 0.000 2.656 52 V HA 0.481 4.613 4.120 0.020 0.000 0.307 52 V C -0.676 175.574 176.094 0.261 0.000 1.051 52 V CA -1.161 61.297 62.300 0.263 0.000 0.893 52 V CB 1.859 33.805 31.823 0.206 0.000 0.999 52 V HN 0.281 nan 8.190 nan 0.000 0.426 53 V N 3.475 123.524 119.914 0.224 0.000 2.398 53 V HA 0.717 4.849 4.120 0.020 0.000 0.286 53 V C 0.188 176.394 176.094 0.186 0.000 1.026 53 V CA 0.152 62.571 62.300 0.198 0.000 0.868 53 V CB 1.465 33.394 31.823 0.177 0.000 0.982 53 V HN 0.962 nan 8.190 nan 0.000 0.443 54 S N 3.221 119.030 115.700 0.183 0.000 2.911 54 S HA 0.915 5.397 4.470 0.020 0.000 0.319 54 S C -0.534 174.136 174.600 0.117 0.000 1.154 54 S CA 0.084 58.385 58.200 0.167 0.000 0.857 54 S CB 1.815 65.154 63.200 0.231 0.000 1.279 54 S HN 1.066 nan 8.310 nan 0.000 0.593 55 A N 0.345 123.196 122.820 0.053 0.000 2.312 55 A HA 0.788 5.120 4.320 0.020 0.000 0.328 55 A C 1.014 178.576 177.584 -0.037 0.000 1.158 55 A CA 0.064 52.077 52.037 -0.040 0.000 0.821 55 A CB 0.705 19.625 19.000 -0.134 0.000 1.170 55 A HN 1.250 nan 8.150 nan 0.000 0.490 56 A N 0.967 123.699 122.820 -0.147 0.000 1.898 56 A HA -0.138 4.194 4.320 0.020 0.000 0.216 56 A C 1.791 179.232 177.584 -0.237 0.000 1.181 56 A CA 1.774 53.640 52.037 -0.285 0.000 0.620 56 A CB -1.060 17.375 19.000 -0.942 0.000 0.819 56 A HN 1.109 nan 8.150 nan 0.000 0.442 57 H N -1.572 117.373 119.070 -0.209 0.000 2.543 57 H HA -0.083 4.485 4.556 0.020 0.000 0.286 57 H C 1.680 176.990 175.328 -0.030 0.000 1.037 57 H CA 1.328 57.399 56.048 0.039 0.000 1.250 57 H CB -0.823 29.015 29.762 0.126 0.000 1.373 57 H HN 0.402 nan 8.280 nan 0.000 0.580 58 c N 0.816 119.051 118.600 -0.609 0.000 2.430 58 c HA 0.052 4.634 4.570 0.020 0.000 0.288 58 c C 0.579 174.171 174.090 -0.830 0.000 1.448 58 c CA 0.197 56.059 56.329 -0.778 0.000 1.784 58 c CB -1.567 40.337 42.510 -1.010 0.000 1.776 58 c HN 0.317 nan 8.230 nan 0.000 0.547 59 F N 0.246 120.168 119.950 -0.048 0.000 2.507 59 F HA 0.334 4.873 4.527 0.020 0.000 0.327 59 F C 0.548 176.395 175.800 0.079 0.000 1.068 59 F CA -1.155 56.835 58.000 -0.016 0.000 0.965 59 F CB 0.129 39.204 39.000 0.126 0.000 1.192 59 F HN -0.140 nan 8.300 nan 0.000 0.476 60 N N 1.833 120.430 118.700 -0.173 0.000 3.054 60 N HA -0.247 4.505 4.740 0.020 0.000 0.305 60 N C 0.410 175.869 175.510 -0.085 0.000 1.084 60 N CA 0.573 53.584 53.050 -0.065 0.000 0.842 60 N CB -0.452 38.005 38.487 -0.050 0.000 0.953 60 N HN 0.720 nan 8.380 nan 0.000 0.625 61 W N 0.292 121.612 121.300 0.032 0.000 2.387 61 W HA -0.075 4.598 4.660 0.021 0.000 0.272 61 W C 1.871 178.398 176.519 0.014 0.000 1.224 61 W CA 0.130 57.495 57.345 0.033 0.000 1.210 61 W CB 0.071 29.542 29.460 0.019 0.000 1.125 61 W HN 0.236 nan 8.180 nan 0.000 0.572 62 R N 0.323 120.930 120.500 0.177 0.000 2.313 62 R HA 0.045 4.397 4.340 0.020 0.000 0.199 62 R C 0.125 176.451 176.300 0.044 0.000 0.958 62 R CA 0.507 56.662 56.100 0.091 0.000 1.047 62 R CB -0.664 29.671 30.300 0.059 0.000 0.955 62 R HN 0.235 nan 8.270 nan 0.000 0.481 63 N N 0.523 119.242 118.700 0.031 0.000 2.401 63 N HA 0.155 4.907 4.740 0.020 0.000 0.264 63 N C -0.405 175.105 175.510 0.001 0.000 1.238 63 N CA -0.029 53.022 53.050 0.002 0.000 0.889 63 N CB 0.920 39.396 38.487 -0.019 0.000 1.196 63 N HN 0.035 nan 8.380 nan 0.000 0.511 64 L N 1.172 122.416 121.223 0.034 0.000 2.289 64 L HA 0.475 4.827 4.340 0.020 0.000 0.285 64 L C -0.272 176.629 176.870 0.051 0.000 1.049 64 L CA -0.328 54.545 54.840 0.055 0.000 0.804 64 L CB 1.231 43.368 42.059 0.130 0.000 1.195 64 L HN -0.113 nan 8.230 nan 0.000 0.428 65 I N 2.586 123.179 120.570 0.038 0.000 2.608 65 I HA 0.571 4.753 4.170 0.020 0.000 0.295 65 I C -0.067 176.075 176.117 0.041 0.000 1.049 65 I CA -0.593 60.726 61.300 0.032 0.000 1.063 65 I CB 2.020 40.025 38.000 0.008 0.000 1.248 65 I HN 0.574 nan 8.210 nan 0.000 0.424 66 A N 6.141 128.991 122.820 0.049 0.000 2.318 66 A HA 0.771 5.103 4.320 0.020 0.000 0.317 66 A C -0.867 176.744 177.584 0.045 0.000 1.159 66 A CA -0.493 51.581 52.037 0.061 0.000 0.799 66 A CB 1.228 20.278 19.000 0.083 0.000 1.194 66 A HN 0.391 nan 8.150 nan 0.000 0.479 67 V N 3.562 123.498 119.914 0.037 0.000 2.495 67 V HA 0.524 4.656 4.120 0.020 0.000 0.298 67 V C -0.542 175.594 176.094 0.070 0.000 1.031 67 V CA -0.418 61.899 62.300 0.028 0.000 0.871 67 V CB 1.217 33.025 31.823 -0.025 0.000 0.988 67 V HN 0.795 nan 8.190 nan 0.000 0.432 68 L N 2.561 123.830 121.223 0.077 0.000 2.319 68 L HA 0.876 5.228 4.340 0.020 0.000 0.267 68 L C 1.074 178.005 176.870 0.102 0.000 1.011 68 L CA 0.701 55.606 54.840 0.108 0.000 0.818 68 L CB 1.589 43.707 42.059 0.099 0.000 1.316 68 L HN 0.868 nan 8.230 nan 0.000 0.432 69 G N -0.095 108.778 108.800 0.122 0.000 2.153 69 G HA2 -0.212 3.760 3.960 0.020 0.000 0.252 69 G HA3 -0.212 3.760 3.960 0.020 0.000 0.252 69 G C 0.375 175.362 174.900 0.145 0.000 0.994 69 G CA -0.048 45.125 45.100 0.120 0.000 0.698 69 G HN 0.449 nan 8.290 nan 0.000 0.521 70 E N -1.136 119.182 120.200 0.195 0.000 2.371 70 E HA 0.575 4.937 4.350 0.020 0.000 0.257 70 E C 0.874 177.735 176.600 0.434 0.000 1.134 70 E CA 0.092 56.626 56.400 0.224 0.000 0.919 70 E CB 1.216 30.971 29.700 0.092 0.000 1.025 70 E HN 0.571 nan 8.360 nan 0.000 0.438 71 H N -0.431 118.816 119.070 0.294 0.000 1.690 71 H HA 0.090 4.655 4.556 0.015 0.000 0.139 71 H C -1.002 174.533 175.328 0.344 0.000 1.095 71 H CA 0.104 56.344 56.048 0.321 0.000 1.028 71 H CB 0.320 30.168 29.762 0.143 0.000 0.687 71 H HN 0.366 nan 8.280 nan 0.000 0.294 72 D N 1.586 121.990 120.400 0.006 0.000 2.441 72 D HA 0.161 4.813 4.640 0.020 0.000 0.231 72 D C 0.738 176.970 176.300 -0.112 0.000 1.073 72 D CA -0.352 53.594 54.000 -0.090 0.000 0.850 72 D CB 0.969 41.754 40.800 -0.025 0.000 1.062 72 D HN 0.488 nan 8.370 nan 0.000 0.524 73 L N 2.559 123.685 121.223 -0.160 0.000 2.633 73 L HA -0.061 4.292 4.340 0.020 0.000 0.235 73 L C 1.644 178.379 176.870 -0.226 0.000 1.163 73 L CA 0.581 55.266 54.840 -0.258 0.000 0.859 73 L CB -0.522 41.352 42.059 -0.308 0.000 0.973 73 L HN 0.314 nan 8.230 nan 0.000 0.451 74 S N -2.083 113.512 115.700 -0.175 0.000 2.559 74 S HA 0.111 4.594 4.470 0.020 0.000 0.226 74 S C 0.321 174.821 174.600 -0.167 0.000 1.000 74 S CA -0.552 57.556 58.200 -0.154 0.000 0.948 74 S CB 0.369 63.516 63.200 -0.088 0.000 0.870 74 S HN 0.467 nan 8.310 nan 0.000 0.497 75 E N 1.040 121.120 120.200 -0.201 0.000 2.274 75 E HA 0.252 4.614 4.350 0.020 0.000 0.269 75 E C -1.484 175.007 176.600 -0.182 0.000 0.891 75 E CA -0.663 55.647 56.400 -0.149 0.000 0.784 75 E CB 0.882 30.555 29.700 -0.045 0.000 1.225 75 E HN 0.358 nan 8.360 nan 0.000 0.412 76 H N 3.129 122.190 119.070 -0.016 0.000 2.548 76 H HA 0.282 4.833 4.556 -0.009 0.000 0.331 76 H C -0.637 174.679 175.328 -0.020 0.000 1.093 76 H CA 0.056 56.091 56.048 -0.021 0.000 1.367 76 H CB 1.368 31.114 29.762 -0.027 0.000 1.455 76 H HN 0.636 nan 8.280 nan 0.000 0.519 77 D N -0.477 119.986 120.400 0.106 0.000 2.579 77 D HA 0.190 4.842 4.640 0.020 0.000 0.257 77 D C 1.147 177.449 176.300 0.004 0.000 1.176 77 D CA -0.877 53.141 54.000 0.030 0.000 0.914 77 D CB 0.294 41.086 40.800 -0.013 0.000 1.431 77 D HN 0.439 nan 8.370 nan 0.000 0.454 78 G N -0.706 108.075 108.800 -0.032 0.000 2.708 78 G HA2 -0.126 3.846 3.960 0.020 0.000 0.210 78 G HA3 -0.126 3.846 3.960 0.020 0.000 0.210 78 G C 0.391 175.254 174.900 -0.062 0.000 1.141 78 G CA 0.253 45.328 45.100 -0.042 0.000 0.788 78 G HN 0.504 nan 8.290 nan 0.000 0.531 79 D N 0.451 120.793 120.400 -0.098 0.000 2.347 79 D HA 0.018 4.670 4.640 0.020 0.000 0.213 79 D C 0.794 177.084 176.300 -0.017 0.000 0.985 79 D CA 0.292 54.223 54.000 -0.115 0.000 0.879 79 D CB 0.359 40.988 40.800 -0.285 0.000 0.919 79 D HN 0.470 nan 8.370 nan 0.000 0.526 80 E N 1.080 121.284 120.200 0.006 0.000 2.338 80 E HA 0.275 4.638 4.350 0.020 0.000 0.272 80 E C -0.017 176.597 176.600 0.023 0.000 1.029 80 E CA 0.099 56.519 56.400 0.034 0.000 0.872 80 E CB 0.913 30.651 29.700 0.063 0.000 1.015 80 E HN 0.040 nan 8.360 nan 0.000 0.417 81 Q N 1.386 121.203 119.800 0.030 0.000 2.285 81 Q HA 0.373 4.725 4.340 0.020 0.000 0.269 81 Q C -1.263 174.751 176.000 0.023 0.000 1.030 81 Q CA -0.536 55.280 55.803 0.021 0.000 0.788 81 Q CB 2.415 31.169 28.738 0.026 0.000 1.266 81 Q HN 0.356 nan 8.270 nan 0.000 0.438 82 S N 2.026 117.734 115.700 0.013 0.000 2.501 82 S HA 0.668 5.150 4.470 0.020 0.000 0.301 82 S C -0.692 173.920 174.600 0.021 0.000 1.096 82 S CA -0.788 57.421 58.200 0.015 0.000 1.063 82 S CB 0.877 64.079 63.200 0.004 0.000 1.042 82 S HN 0.340 nan 8.310 nan 0.000 0.494 83 R N 1.710 122.228 120.500 0.030 0.000 2.626 83 R HA 0.372 4.724 4.340 0.020 0.000 0.274 83 R C -0.836 175.496 176.300 0.052 0.000 1.031 83 R CA -0.726 55.399 56.100 0.042 0.000 0.898 83 R CB 1.491 31.808 30.300 0.028 0.000 1.222 83 R HN 0.612 nan 8.270 nan 0.000 0.455 84 R N 0.546 121.091 120.500 0.074 0.000 2.594 84 R HA 0.270 4.622 4.340 0.020 0.000 0.272 84 R C -0.028 176.307 176.300 0.057 0.000 1.074 84 R CA -0.381 55.750 56.100 0.052 0.000 1.105 84 R CB 0.680 30.989 30.300 0.016 0.000 1.008 84 R HN 0.182 nan 8.270 nan 0.000 0.472 85 V N 3.160 123.106 119.914 0.053 0.000 2.389 85 V HA 0.084 4.216 4.120 0.020 0.000 0.264 85 V C 0.994 177.109 176.094 0.034 0.000 1.049 85 V CA 0.266 62.597 62.300 0.053 0.000 0.932 85 V CB 0.906 32.786 31.823 0.094 0.000 1.011 85 V HN 1.000 nan 8.190 nan 0.000 0.475 86 A N 4.374 127.196 122.820 0.004 0.000 2.067 86 A HA 0.103 4.435 4.320 0.020 0.000 0.217 86 A C 0.862 178.435 177.584 -0.017 0.000 1.156 86 A CA 0.671 52.699 52.037 -0.015 0.000 0.683 86 A CB 0.088 19.084 19.000 -0.007 0.000 0.808 86 A HN 0.759 nan 8.150 nan 0.000 0.455 87 Q N -1.103 118.687 119.800 -0.017 0.000 2.403 87 Q HA 0.496 4.848 4.340 0.020 0.000 0.267 87 Q C -2.314 173.685 176.000 -0.003 0.000 0.991 87 Q CA -0.431 55.366 55.803 -0.010 0.000 0.906 87 Q CB 2.230 30.967 28.738 -0.001 0.000 1.422 87 Q HN 0.031 nan 8.270 nan 0.000 0.400 88 V N 5.330 125.211 119.914 -0.055 0.000 2.349 88 V HA 0.453 4.585 4.120 0.020 0.000 0.284 88 V C -0.388 175.635 176.094 -0.119 0.000 1.014 88 V CA -0.423 61.784 62.300 -0.154 0.000 0.826 88 V CB 1.212 32.833 31.823 -0.336 0.000 1.009 88 V HN 0.650 nan 8.190 nan 0.000 0.431 89 I N 6.125 126.678 120.570 -0.028 0.000 2.315 89 I HA 0.505 4.687 4.170 0.020 0.000 0.291 89 I C -0.393 175.804 176.117 0.134 0.000 1.006 89 I CA -0.177 61.130 61.300 0.012 0.000 1.265 89 I CB 1.232 39.200 38.000 -0.053 0.000 1.387 89 I HN 0.405 nan 8.210 nan 0.000 0.475 90 I N 7.768 128.441 120.570 0.171 0.000 2.545 90 I HA 0.377 4.559 4.170 0.020 0.000 0.292 90 I C -2.398 173.903 176.117 0.306 0.000 1.040 90 I CA -2.321 59.102 61.300 0.205 0.000 1.068 90 I CB 2.509 40.547 38.000 0.064 0.000 1.251 90 I HN 0.221 nan 8.210 nan 0.000 0.424 91 P HA 0.043 nan 4.420 nan 0.000 0.265 91 P C 0.263 177.622 177.300 0.098 0.000 1.187 91 P CA 0.255 63.358 63.100 0.006 0.000 0.766 91 P CB 0.575 31.903 31.700 -0.621 0.000 0.820 92 S N 1.036 116.818 115.700 0.137 0.000 2.447 92 S HA -0.114 4.368 4.470 0.020 0.000 0.233 92 S C 1.606 176.240 174.600 0.056 0.000 1.006 92 S CA 1.726 59.988 58.200 0.103 0.000 0.957 92 S CB -0.884 62.377 63.200 0.103 0.000 0.773 92 S HN 0.678 nan 8.310 nan 0.000 0.507 93 T N -1.577 112.969 114.554 -0.013 0.000 3.088 93 T HA 0.072 4.434 4.350 0.020 0.000 0.259 93 T C 0.446 175.183 174.700 0.062 0.000 1.122 93 T CA -0.140 61.944 62.100 -0.026 0.000 1.095 93 T CB -0.484 68.266 68.868 -0.197 0.000 0.930 93 T HN 0.364 nan 8.240 nan 0.000 0.508 94 Y N 2.171 122.455 120.300 -0.026 0.000 2.411 94 Y HA 0.455 5.018 4.550 0.021 0.000 0.333 94 Y C -0.697 175.224 175.900 0.035 0.000 1.186 94 Y CA -1.154 56.961 58.100 0.025 0.000 1.381 94 Y CB 0.724 39.189 38.460 0.007 0.000 1.273 94 Y HN -0.054 nan 8.280 nan 0.000 0.546 95 V N 8.746 128.074 119.914 -0.977 0.000 2.407 95 V HA 0.320 4.452 4.120 0.020 0.000 0.291 95 V C -2.287 173.257 176.094 -0.915 0.000 1.018 95 V CA -2.291 59.605 62.300 -0.672 0.000 0.842 95 V CB 1.365 32.983 31.823 -0.342 0.000 0.996 95 V HN 0.751 nan 8.190 nan 0.000 0.426 96 P HA 0.171 nan 4.420 nan 0.000 0.264 96 P C 1.054 178.298 177.300 -0.093 0.000 1.183 96 P CA 1.616 64.683 63.100 -0.055 0.000 0.763 96 P CB 0.581 32.350 31.700 0.114 0.000 0.807 97 G N 1.201 110.002 108.800 0.002 0.000 2.195 97 G HA2 -0.219 3.754 3.960 0.020 0.000 0.246 97 G HA3 -0.219 3.754 3.960 0.020 0.000 0.246 97 G C 0.416 175.244 174.900 -0.119 0.000 0.984 97 G CA 0.481 45.555 45.100 -0.043 0.000 0.633 97 G HN 0.804 nan 8.290 nan 0.000 0.525 98 T N -3.340 111.101 114.554 -0.188 0.000 2.844 98 T HA 0.713 5.075 4.350 0.020 0.000 0.274 98 T C 1.351 175.936 174.700 -0.193 0.000 0.991 98 T CA 1.090 63.046 62.100 -0.241 0.000 0.983 98 T CB 1.542 70.240 68.868 -0.284 0.000 1.310 98 T HN 0.836 nan 8.240 nan 0.000 0.596 99 T N -3.107 111.275 114.554 -0.286 0.000 2.964 99 T HA 0.263 4.625 4.350 0.020 0.000 0.249 99 T C 0.684 175.336 174.700 -0.081 0.000 1.000 99 T CA -0.294 61.626 62.100 -0.300 0.000 0.992 99 T CB -0.671 67.600 68.868 -0.995 0.000 1.087 99 T HN 0.632 nan 8.240 nan 0.000 0.489 100 N N 1.554 120.188 118.700 -0.109 0.000 2.492 100 N HA -0.033 4.719 4.740 0.020 0.000 0.260 100 N C -0.558 174.939 175.510 -0.023 0.000 1.215 100 N CA -0.151 52.827 53.050 -0.121 0.000 0.923 100 N CB 0.037 38.401 38.487 -0.206 0.000 1.092 100 N HN 0.332 nan 8.380 nan 0.000 0.448 101 H N 0.409 119.498 119.070 0.032 0.000 2.770 101 H HA -0.169 4.398 4.556 0.020 0.000 0.309 101 H C -0.837 174.418 175.328 -0.122 0.000 1.206 101 H CA 0.451 56.411 56.048 -0.146 0.000 1.147 101 H CB -1.421 28.187 29.762 -0.258 0.000 1.422 101 H HN 0.622 nan 8.280 nan 0.000 0.420 102 D N 1.089 121.505 120.400 0.025 0.000 2.608 102 D HA 0.392 5.044 4.640 0.020 0.000 0.224 102 D C 0.363 176.573 176.300 -0.150 0.000 1.123 102 D CA -0.013 53.975 54.000 -0.019 0.000 1.030 102 D CB -0.428 40.473 40.800 0.169 0.000 1.093 102 D HN 0.534 nan 8.370 nan 0.000 0.497 103 I N 0.533 120.918 120.570 -0.309 0.000 2.894 103 I HA 0.691 4.873 4.170 0.020 0.000 0.302 103 I C -1.854 174.171 176.117 -0.153 0.000 1.188 103 I CA -0.785 60.348 61.300 -0.278 0.000 1.014 103 I CB 1.936 39.586 38.000 -0.583 0.000 1.242 103 I HN 0.201 nan 8.210 nan 0.000 0.430 104 A N 6.109 128.942 122.820 0.021 0.000 2.488 104 A HA 0.685 5.017 4.320 0.020 0.000 0.298 104 A C -2.208 175.478 177.584 0.170 0.000 1.044 104 A CA -0.432 51.673 52.037 0.113 0.000 0.693 104 A CB 1.702 20.784 19.000 0.137 0.000 1.272 104 A HN 0.598 nan 8.150 nan 0.000 0.402 105 L N 2.756 124.087 121.223 0.180 0.000 2.305 105 L HA 0.776 5.128 4.340 0.020 0.000 0.284 105 L C -1.629 175.382 176.870 0.235 0.000 1.013 105 L CA -0.540 54.415 54.840 0.191 0.000 0.819 105 L CB 1.017 43.107 42.059 0.052 0.000 1.227 105 L HN 0.533 nan 8.230 nan 0.000 0.417 106 L N 5.336 126.737 121.223 0.297 0.000 2.322 106 L HA 0.564 4.917 4.340 0.020 0.000 0.281 106 L C 0.026 177.006 176.870 0.184 0.000 1.014 106 L CA -0.215 54.754 54.840 0.214 0.000 0.815 106 L CB 1.486 43.639 42.059 0.157 0.000 1.247 106 L HN 0.572 nan 8.230 nan 0.000 0.421 107 R N 3.653 124.113 120.500 -0.065 0.000 2.229 107 R HA 0.535 4.887 4.340 0.020 0.000 0.328 107 R C -0.997 175.122 176.300 -0.301 0.000 1.009 107 R CA -0.612 55.138 56.100 -0.583 0.000 0.864 107 R CB 0.603 30.438 30.300 -0.775 0.000 1.085 107 R HN 0.607 nan 8.270 nan 0.000 0.453 108 L N 4.335 125.378 121.223 -0.300 0.000 2.397 108 L HA 0.086 4.438 4.340 0.020 0.000 0.271 108 L C 1.971 178.779 176.870 -0.103 0.000 1.148 108 L CA -0.210 54.553 54.840 -0.129 0.000 0.825 108 L CB 1.008 43.009 42.059 -0.097 0.000 1.117 108 L HN 0.771 nan 8.230 nan 0.000 0.456 109 H N 1.564 120.566 119.070 -0.112 0.000 2.390 109 H HA -0.118 4.449 4.556 0.019 0.000 0.298 109 H C 0.233 175.505 175.328 -0.093 0.000 1.106 109 H CA 1.183 57.175 56.048 -0.094 0.000 1.297 109 H CB 0.620 30.350 29.762 -0.054 0.000 1.375 109 H HN 0.562 nan 8.280 nan 0.000 0.509 110 Q N 0.174 119.854 119.800 -0.200 0.000 2.379 110 Q HA 0.345 4.697 4.340 0.020 0.000 0.278 110 Q C -2.617 173.303 176.000 -0.134 0.000 1.068 110 Q CA -2.321 53.336 55.803 -0.244 0.000 0.816 110 Q CB 2.657 31.233 28.738 -0.269 0.000 1.387 110 Q HN 0.135 nan 8.270 nan 0.000 0.413 111 P HA 0.046 nan 4.420 nan 0.000 0.269 111 P C -0.476 176.802 177.300 -0.036 0.000 1.209 111 P CA -0.174 62.885 63.100 -0.069 0.000 0.776 111 P CB 0.613 32.282 31.700 -0.053 0.000 0.876 112 V N 0.681 120.591 119.914 -0.007 0.000 2.997 112 V HA 0.401 4.533 4.120 0.020 0.000 0.311 112 V C 0.165 176.270 176.094 0.019 0.000 1.066 112 V CA -0.811 61.496 62.300 0.011 0.000 1.039 112 V CB 1.134 32.978 31.823 0.034 0.000 1.081 112 V HN 0.253 nan 8.190 nan 0.000 0.467 113 V N 3.584 123.511 119.914 0.022 0.000 2.432 113 V HA 0.308 4.440 4.120 0.020 0.000 0.275 113 V C 0.343 176.461 176.094 0.040 0.000 1.043 113 V CA -0.465 61.850 62.300 0.026 0.000 0.925 113 V CB 0.894 32.729 31.823 0.019 0.000 0.985 113 V HN 0.720 nan 8.190 nan 0.000 0.466 114 L N 5.980 127.229 121.223 0.044 0.000 2.410 114 L HA 0.462 4.814 4.340 0.020 0.000 0.273 114 L C 0.702 177.601 176.870 0.048 0.000 1.144 114 L CA 0.344 55.215 54.840 0.053 0.000 0.863 114 L CB 0.843 42.937 42.059 0.057 0.000 1.140 114 L HN 0.943 nan 8.230 nan 0.000 0.463 115 T N -2.521 112.065 114.554 0.054 0.000 2.696 115 T HA 0.244 4.606 4.350 0.020 0.000 0.291 115 T C 0.426 175.151 174.700 0.042 0.000 1.095 115 T CA -0.751 61.385 62.100 0.060 0.000 1.026 115 T CB 1.536 70.458 68.868 0.089 0.000 1.390 115 T HN 0.383 nan 8.240 nan 0.000 0.513 116 D N -0.191 120.237 120.400 0.048 0.000 2.263 116 D HA -0.000 4.652 4.640 0.020 0.000 0.208 116 D C 1.174 177.324 176.300 -0.251 0.000 0.971 116 D CA 1.431 55.381 54.000 -0.083 0.000 0.867 116 D CB -0.151 40.592 40.800 -0.095 0.000 0.929 116 D HN 0.659 nan 8.370 nan 0.000 0.492 117 H N -1.732 117.304 119.070 -0.056 0.000 2.652 117 H HA 0.331 4.903 4.556 0.026 0.000 0.274 117 H C -0.351 174.939 175.328 -0.064 0.000 1.021 117 H CA -0.052 55.951 56.048 -0.076 0.000 1.187 117 H CB 1.028 30.758 29.762 -0.053 0.000 1.505 117 H HN -0.180 nan 8.280 nan 0.000 0.530 118 V N 1.692 121.639 119.914 0.054 0.000 2.445 118 V HA 0.348 4.480 4.120 0.020 0.000 0.283 118 V C -0.930 175.196 176.094 0.053 0.000 1.014 118 V CA -0.657 61.674 62.300 0.053 0.000 0.852 118 V CB 1.819 33.688 31.823 0.075 0.000 1.021 118 V HN -0.074 nan 8.190 nan 0.000 0.435 119 V N 6.881 126.831 119.914 0.059 0.000 2.841 119 V HA 0.585 4.717 4.120 0.020 0.000 0.310 119 V C -2.425 173.843 176.094 0.290 0.000 1.090 119 V CA -1.748 60.633 62.300 0.136 0.000 0.930 119 V CB 3.229 35.112 31.823 0.100 0.000 1.014 119 V HN 0.620 nan 8.190 nan 0.000 0.425 120 P HA 0.318 nan 4.420 nan 0.000 0.277 120 P C -0.983 176.494 177.300 0.295 0.000 1.240 120 P CA -0.414 62.860 63.100 0.289 0.000 0.798 120 P CB 1.730 33.543 31.700 0.188 0.000 0.979 121 L N 3.194 124.488 121.223 0.117 0.000 2.375 121 L HA 0.280 4.632 4.340 0.020 0.000 0.271 121 L C -0.383 176.410 176.870 -0.128 0.000 1.107 121 L CA -0.419 54.239 54.840 -0.305 0.000 0.806 121 L CB 0.459 42.133 42.059 -0.640 0.000 1.146 121 L HN 0.437 nan 8.230 nan 0.000 0.447 122 C N 4.858 124.045 119.300 -0.188 0.000 2.585 122 C HA 0.298 4.770 4.460 0.020 0.000 0.406 122 C C 0.291 175.324 174.990 0.071 0.000 1.312 122 C CA -0.786 58.183 59.018 -0.082 0.000 1.924 122 C CB -0.359 27.215 27.740 -0.277 0.000 2.578 122 C HN 0.647 nan 8.230 nan 0.000 0.580 123 L N 8.156 129.454 121.223 0.126 0.000 2.261 123 L HA 0.447 4.799 4.340 0.020 0.000 0.289 123 L C -1.480 175.541 176.870 0.251 0.000 1.059 123 L CA -1.062 53.883 54.840 0.176 0.000 0.816 123 L CB 0.371 42.510 42.059 0.134 0.000 1.191 123 L HN 0.546 nan 8.230 nan 0.000 0.431 124 P HA 0.165 nan 4.420 nan 0.000 0.276 124 P C -0.782 176.668 177.300 0.250 0.000 1.261 124 P CA -0.558 62.778 63.100 0.393 0.000 0.800 124 P CB 0.838 32.783 31.700 0.408 0.000 1.066 125 E N -0.060 120.282 120.200 0.236 0.000 2.366 125 E HA 0.054 4.416 4.350 0.020 0.000 0.266 125 E C 1.452 178.142 176.600 0.150 0.000 1.051 125 E CA -0.299 56.194 56.400 0.156 0.000 0.884 125 E CB 0.825 30.590 29.700 0.108 0.000 1.006 125 E HN 0.345 nan 8.360 nan 0.000 0.417 126 R N 1.074 121.637 120.500 0.105 0.000 2.097 126 R HA -0.213 4.139 4.340 0.020 0.000 0.236 126 R C 2.192 178.515 176.300 0.038 0.000 1.135 126 R CA 2.687 58.830 56.100 0.072 0.000 0.934 126 R CB -0.544 29.794 30.300 0.064 0.000 0.846 126 R HN 0.746 nan 8.270 nan 0.000 0.431 127 T N -1.315 113.265 114.554 0.043 0.000 2.788 127 T HA -0.170 4.192 4.350 0.020 0.000 0.268 127 T C 0.882 175.592 174.700 0.018 0.000 1.044 127 T CA 0.501 62.611 62.100 0.016 0.000 1.139 127 T CB -0.545 68.335 68.868 0.021 0.000 0.867 127 T HN 0.226 nan 8.240 nan 0.000 0.454 128 F N 3.128 123.014 119.950 -0.107 0.000 2.602 128 F HA 0.438 4.976 4.527 0.020 0.000 0.367 128 F C -0.038 175.621 175.800 -0.235 0.000 1.126 128 F CA -0.608 57.286 58.000 -0.177 0.000 1.321 128 F CB 0.137 39.028 39.000 -0.182 0.000 1.094 128 F HN 0.153 nan 8.300 nan 0.000 0.594 135 F N 1.208 121.150 119.950 -0.012 0.000 2.377 135 F HA 0.753 5.293 4.527 0.020 0.000 0.328 135 F C 0.088 175.891 175.800 0.004 0.000 1.094 135 F CA -0.023 57.984 58.000 0.011 0.000 1.093 135 F CB 2.116 41.148 39.000 0.053 0.000 1.214 135 F HN 0.011 nan 8.300 nan 0.000 0.518 136 S N 1.353 117.156 115.700 0.171 0.000 2.570 136 S HA 0.623 5.106 4.470 0.020 0.000 0.270 136 S C -1.217 173.392 174.600 0.015 0.000 1.149 136 S CA -0.826 57.379 58.200 0.008 0.000 0.837 136 S CB 1.629 64.570 63.200 -0.432 0.000 1.124 136 S HN 0.382 nan 8.310 nan 0.000 0.465 137 L N 2.387 123.655 121.223 0.075 0.000 2.307 137 L HA 0.714 5.066 4.340 0.020 0.000 0.282 137 L C -0.381 176.483 176.870 -0.010 0.000 1.051 137 L CA -0.839 54.038 54.840 0.061 0.000 0.804 137 L CB 1.315 43.419 42.059 0.075 0.000 1.197 137 L HN 0.509 nan 8.230 nan 0.000 0.431 138 V N 0.254 120.193 119.914 0.042 0.000 2.769 138 V HA 0.957 5.089 4.120 0.020 0.000 0.312 138 V C -0.226 175.910 176.094 0.071 0.000 1.061 138 V CA -0.387 61.973 62.300 0.100 0.000 0.931 138 V CB 1.678 33.622 31.823 0.202 0.000 1.010 138 V HN 0.877 nan 8.190 nan 0.000 0.433 139 S N 1.336 117.070 115.700 0.056 0.000 2.615 139 S HA 1.050 5.532 4.470 0.020 0.000 0.269 139 S C -0.191 174.356 174.600 -0.088 0.000 1.161 139 S CA -0.184 57.987 58.200 -0.048 0.000 0.817 139 S CB 1.363 64.496 63.200 -0.112 0.000 1.131 139 S HN 2.622 nan 8.310 nan 0.000 0.467 140 G N -0.652 107.995 108.800 -0.255 0.000 2.337 140 G HA2 0.316 4.288 3.960 0.020 0.000 0.298 140 G HA3 0.316 4.288 3.960 0.020 0.000 0.298 140 G C -1.469 173.232 174.900 -0.332 0.000 1.335 140 G CA -0.757 44.173 45.100 -0.283 0.000 0.875 140 G HN 0.686 nan 8.290 nan 0.000 0.579 141 W N 1.539 122.845 121.300 0.010 0.000 3.151 141 W HA 0.414 5.087 4.660 0.021 0.000 0.424 141 W C 1.111 177.627 176.519 -0.005 0.000 1.012 141 W CA -0.085 57.253 57.345 -0.011 0.000 2.018 141 W CB 0.551 29.996 29.460 -0.025 0.000 1.087 141 W HN 0.831 nan 8.180 nan 0.000 0.740 142 G N 1.180 110.073 108.800 0.156 0.000 2.525 142 G HA2 0.148 4.120 3.960 0.020 0.000 0.276 142 G HA3 0.148 4.120 3.960 0.020 0.000 0.276 142 G C -0.133 174.814 174.900 0.078 0.000 1.388 142 G CA -0.365 44.800 45.100 0.109 0.000 1.050 142 G HN -0.000 nan 8.290 nan 0.000 0.520 143 Q N -1.015 118.819 119.800 0.058 0.000 2.395 143 Q HA 0.240 4.592 4.340 0.020 0.000 0.271 143 Q C 1.194 177.214 176.000 0.034 0.000 1.026 143 Q CA 0.181 56.008 55.803 0.041 0.000 0.900 143 Q CB 0.954 29.712 28.738 0.032 0.000 1.266 143 Q HN 0.374 nan 8.270 nan 0.000 0.430 144 L N 1.038 122.277 121.223 0.026 0.000 2.529 144 L HA 0.261 4.613 4.340 0.020 0.000 0.223 144 L C 0.001 176.880 176.870 0.015 0.000 1.113 144 L CA 0.302 55.153 54.840 0.018 0.000 0.861 144 L CB 0.103 42.170 42.059 0.013 0.000 1.012 144 L HN 0.434 nan 8.230 nan 0.000 0.461 145 L N -1.899 119.334 121.223 0.016 0.000 2.568 145 L HA 0.328 4.680 4.340 0.020 0.000 0.257 145 L C -0.958 175.920 176.870 0.013 0.000 1.024 145 L CA -0.982 53.865 54.840 0.012 0.000 0.854 145 L CB 2.222 44.286 42.059 0.008 0.000 1.460 145 L HN -0.266 nan 8.230 nan 0.000 0.409 146 D N 1.951 122.358 120.400 0.011 0.000 2.458 146 D HA 0.192 4.844 4.640 0.020 0.000 0.243 146 D C 0.176 176.480 176.300 0.008 0.000 1.146 146 D CA 0.710 54.715 54.000 0.009 0.000 0.877 146 D CB 0.512 41.315 40.800 0.006 0.000 1.176 146 D HN 0.414 nan 8.370 nan 0.000 0.461 150 A N -0.479 122.348 122.820 0.012 0.000 2.264 150 A HA 0.843 5.175 4.320 0.020 0.000 0.304 150 A C 0.932 178.531 177.584 0.024 0.000 1.100 150 A CA 0.643 52.688 52.037 0.014 0.000 0.839 150 A CB 0.429 19.435 19.000 0.009 0.000 1.121 150 A HN 1.975 nan 8.150 nan 0.000 0.496 151 T N -1.122 113.450 114.554 0.030 0.000 2.816 151 T HA 0.630 4.992 4.350 0.020 0.000 0.282 151 T C 0.266 175.003 174.700 0.062 0.000 0.993 151 T CA -0.010 62.122 62.100 0.053 0.000 0.994 151 T CB 0.949 69.856 68.868 0.064 0.000 1.025 151 T HN 1.483 nan 8.240 nan 0.000 0.529 152 A N 0.943 123.824 122.820 0.102 0.000 2.310 152 A HA 0.615 4.947 4.320 0.020 0.000 0.299 152 A C 1.178 178.862 177.584 0.167 0.000 1.147 152 A CA -0.916 51.187 52.037 0.110 0.000 0.818 152 A CB 0.117 19.169 19.000 0.087 0.000 1.096 152 A HN 0.939 nan 8.150 nan 0.000 0.495 153 L N 0.400 121.681 121.223 0.096 0.000 2.209 153 L HA 0.085 4.437 4.340 0.020 0.000 0.207 153 L C 0.685 177.623 176.870 0.113 0.000 1.094 153 L CA 0.939 55.816 54.840 0.062 0.000 0.790 153 L CB -0.009 42.049 42.059 -0.001 0.000 0.932 153 L HN 0.713 nan 8.230 nan 0.000 0.447 154 E N 0.685 120.934 120.200 0.083 0.000 2.199 154 E HA 0.253 4.615 4.350 0.020 0.000 0.269 154 E C -1.017 175.519 176.600 -0.106 0.000 0.899 154 E CA -1.049 55.319 56.400 -0.053 0.000 0.772 154 E CB 2.619 32.205 29.700 -0.190 0.000 1.155 154 E HN -0.125 nan 8.360 nan 0.000 0.408 155 L N 3.979 125.037 121.223 -0.274 0.000 2.700 155 L HA -0.045 4.307 4.340 0.020 0.000 0.276 155 L C -0.704 175.928 176.870 -0.398 0.000 1.200 155 L CA 0.987 55.365 54.840 -0.771 0.000 0.951 155 L CB -0.048 41.618 42.059 -0.655 0.000 1.226 155 L HN 0.494 nan 8.230 nan 0.000 0.489 156 M N 5.616 124.989 119.600 -0.378 0.000 2.478 156 M HA 0.506 4.998 4.480 0.020 0.000 0.327 156 M C -0.461 175.737 176.300 -0.169 0.000 1.187 156 M CA -0.519 54.667 55.300 -0.190 0.000 1.022 156 M CB 1.450 33.980 32.600 -0.117 0.000 1.629 156 M HN 0.453 nan 8.290 nan 0.000 0.461 157 V N 3.353 123.210 119.914 -0.095 0.000 2.925 157 V HA 0.809 4.941 4.120 0.020 0.000 0.311 157 V C -2.055 174.034 176.094 -0.008 0.000 1.104 157 V CA -0.788 61.474 62.300 -0.062 0.000 0.954 157 V CB 2.783 34.559 31.823 -0.079 0.000 1.022 157 V HN 0.794 nan 8.190 nan 0.000 0.427 158 L N 4.912 126.155 121.223 0.033 0.000 2.455 158 L HA 0.571 4.924 4.340 0.020 0.000 0.264 158 L C -0.775 176.170 176.870 0.125 0.000 0.968 158 L CA -0.095 54.794 54.840 0.081 0.000 0.827 158 L CB 2.176 44.303 42.059 0.113 0.000 1.317 158 L HN 0.785 nan 8.230 nan 0.000 0.407 159 N N 3.445 122.236 118.700 0.151 0.000 2.422 159 N HA 0.636 5.388 4.740 0.020 0.000 0.266 159 N C -1.189 174.547 175.510 0.376 0.000 1.007 159 N CA -0.452 52.723 53.050 0.209 0.000 0.941 159 N CB 1.222 39.773 38.487 0.106 0.000 1.115 159 N HN 0.539 nan 8.380 nan 0.000 0.492 160 V N 1.942 122.086 119.914 0.384 0.000 2.735 160 V HA 0.714 4.846 4.120 0.020 0.000 0.310 160 V C -2.695 173.512 176.094 0.189 0.000 1.061 160 V CA -2.276 60.241 62.300 0.362 0.000 0.913 160 V CB 1.914 33.895 31.823 0.263 0.000 1.005 160 V HN 0.514 nan 8.190 nan 0.000 0.428 161 P HA 0.385 nan 4.420 nan 0.000 0.284 161 P C -0.878 176.251 177.300 -0.285 0.000 1.253 161 P CA -0.430 62.353 63.100 -0.528 0.000 0.800 161 P CB 1.523 32.792 31.700 -0.718 0.000 0.961 162 R N 2.409 122.739 120.500 -0.282 0.000 2.500 162 R HA 0.563 4.915 4.340 0.020 0.000 0.275 162 R C -0.884 175.258 176.300 -0.263 0.000 1.051 162 R CA -0.504 55.475 56.100 -0.202 0.000 1.088 162 R CB 0.295 30.443 30.300 -0.254 0.000 1.063 162 R HN 0.360 nan 8.270 nan 0.000 0.511 163 L N 3.265 124.347 121.223 -0.236 0.000 2.401 163 L HA 0.441 4.793 4.340 0.020 0.000 0.266 163 L C -0.252 176.496 176.870 -0.202 0.000 0.991 163 L CA -0.438 54.234 54.840 -0.281 0.000 0.818 163 L CB 2.065 43.846 42.059 -0.463 0.000 1.321 163 L HN 0.646 nan 8.230 nan 0.000 0.413 164 M N 0.942 120.431 119.600 -0.186 0.000 2.242 164 M HA 0.139 4.631 4.480 0.020 0.000 0.344 164 M C 1.211 177.441 176.300 -0.116 0.000 1.140 164 M CA -0.102 55.115 55.300 -0.139 0.000 1.160 164 M CB 1.106 33.630 32.600 -0.127 0.000 1.491 164 M HN 0.748 nan 8.290 nan 0.000 0.459 165 T N 0.522 115.033 114.554 -0.072 0.000 2.737 165 T HA -0.245 4.117 4.350 0.020 0.000 0.269 165 T C 1.590 176.260 174.700 -0.051 0.000 1.040 165 T CA 1.746 63.817 62.100 -0.048 0.000 1.142 165 T CB -0.205 68.653 68.868 -0.016 0.000 0.861 165 T HN 0.714 nan 8.240 nan 0.000 0.456 166 Q N 0.602 120.370 119.800 -0.054 0.000 2.061 166 Q HA -0.200 4.152 4.340 0.020 0.000 0.204 166 Q C 1.739 177.708 176.000 -0.051 0.000 0.984 166 Q CA 1.794 57.571 55.803 -0.044 0.000 0.846 166 Q CB -0.091 28.620 28.738 -0.045 0.000 0.902 166 Q HN 0.457 nan 8.270 nan 0.000 0.421 167 D N -0.114 120.237 120.400 -0.083 0.000 2.149 167 D HA -0.136 4.516 4.640 0.020 0.000 0.201 167 D C 1.984 178.216 176.300 -0.113 0.000 0.972 167 D CA 0.903 54.846 54.000 -0.096 0.000 0.835 167 D CB -0.480 40.238 40.800 -0.136 0.000 0.966 167 D HN 0.341 nan 8.370 nan 0.000 0.476 168 c N 0.999 119.501 118.600 -0.162 0.000 2.413 168 c HA -0.061 4.521 4.570 0.020 0.000 0.278 168 c C 1.340 175.435 174.090 0.008 0.000 1.224 168 c CA -0.080 56.146 56.329 -0.172 0.000 1.732 168 c CB -1.036 41.379 42.510 -0.160 0.000 2.050 168 c HN 0.174 nan 8.230 nan 0.000 0.463 169 L N 2.480 123.710 121.223 0.011 0.000 2.559 169 L HA 0.167 4.519 4.340 0.020 0.000 0.282 169 L C -1.024 175.870 176.870 0.040 0.000 1.232 169 L CA -0.743 54.123 54.840 0.043 0.000 0.885 169 L CB -0.739 41.339 42.059 0.031 0.000 1.131 169 L HN 0.435 nan 8.230 nan 0.000 0.498 176 I N 1.658 122.370 120.570 0.237 0.000 2.291 176 I HA 0.153 4.336 4.170 0.020 0.000 0.292 176 I C 1.421 177.623 176.117 0.140 0.000 1.064 176 I CA -0.240 61.219 61.300 0.265 0.000 1.269 176 I CB 0.506 38.622 38.000 0.194 0.000 1.418 176 I HN 0.552 nan 8.210 nan 0.000 0.485 177 T N 1.894 116.529 114.554 0.134 0.000 2.814 177 T HA 0.151 4.513 4.350 0.020 0.000 0.284 177 T C 1.158 175.852 174.700 -0.010 0.000 0.998 177 T CA -0.586 61.551 62.100 0.061 0.000 0.935 177 T CB 1.024 69.952 68.868 0.100 0.000 1.167 177 T HN 0.657 nan 8.240 nan 0.000 0.545 178 E N -0.232 119.867 120.200 -0.169 0.000 2.511 178 E HA -0.090 4.272 4.350 0.020 0.000 0.196 178 E C 0.247 176.616 176.600 -0.386 0.000 1.066 178 E CA 0.651 56.870 56.400 -0.302 0.000 0.871 178 E CB -0.376 29.063 29.700 -0.435 0.000 0.863 178 E HN 0.812 nan 8.360 nan 0.000 0.520 179 Y N 0.748 121.061 120.300 0.021 0.000 2.524 179 Y HA 0.393 4.955 4.550 0.020 0.000 0.266 179 Y C 0.860 176.825 175.900 0.108 0.000 1.180 179 Y CA 0.013 58.133 58.100 0.034 0.000 1.244 179 Y CB 0.130 38.564 38.460 -0.042 0.000 1.125 179 Y HN -0.056 nan 8.280 nan 0.000 0.524 180 M N -0.350 119.357 119.600 0.177 0.000 2.704 180 M HA 0.583 5.075 4.480 0.020 0.000 0.284 180 M C -1.549 174.845 176.300 0.157 0.000 1.275 180 M CA -1.077 54.304 55.300 0.134 0.000 0.811 180 M CB 3.187 35.889 32.600 0.170 0.000 1.741 180 M HN -0.053 nan 8.290 nan 0.000 0.458 181 F N -1.173 118.785 119.950 0.014 0.000 2.688 181 F HA 0.734 5.273 4.527 0.020 0.000 0.308 181 F C -1.766 174.011 175.800 -0.038 0.000 1.117 181 F CA -1.506 56.465 58.000 -0.048 0.000 0.976 181 F CB 0.380 39.325 39.000 -0.092 0.000 1.291 181 F HN 0.613 nan 8.300 nan 0.000 0.439 182 c N 2.348 121.063 118.600 0.193 0.000 2.382 182 c HA 0.972 5.554 4.570 0.020 0.000 0.363 182 c C 0.239 174.455 174.090 0.210 0.000 1.213 182 c CA 0.085 56.467 56.329 0.088 0.000 2.363 182 c CB 0.649 43.099 42.510 -0.101 0.000 2.397 182 c HN 1.230 nan 8.230 nan 0.000 0.573 183 A N 1.498 124.464 122.820 0.242 0.000 2.541 183 A HA 0.595 4.927 4.320 0.020 0.000 0.285 183 A C -1.378 176.397 177.584 0.318 0.000 1.058 183 A CA -0.455 51.708 52.037 0.210 0.000 0.886 183 A CB 0.023 19.181 19.000 0.263 0.000 1.411 183 A HN 0.715 nan 8.150 nan 0.000 0.403 184 Y N 1.094 121.541 120.300 0.245 0.000 2.335 184 Y HA 0.446 5.008 4.550 0.020 0.000 0.323 184 Y C 1.604 177.290 175.900 -0.356 0.000 1.224 184 Y CA 0.107 58.245 58.100 0.063 0.000 1.241 184 Y CB 1.562 40.067 38.460 0.074 0.000 1.235 184 Y HN 0.724 nan 8.280 nan 0.000 0.492 185 S N -1.409 114.050 115.700 -0.400 0.000 2.572 185 S HA -0.000 4.482 4.470 0.020 0.000 0.228 185 S C 0.301 174.789 174.600 -0.187 0.000 0.963 185 S CA -0.029 57.845 58.200 -0.543 0.000 0.939 185 S CB -0.421 62.314 63.200 -0.775 0.000 0.804 185 S HN 0.739 nan 8.310 nan 0.000 0.480 186 D N 1.045 121.416 120.400 -0.048 0.000 2.340 186 D HA 0.248 4.900 4.640 0.020 0.000 0.217 186 D C 1.088 177.376 176.300 -0.020 0.000 1.081 186 D CA 0.220 54.208 54.000 -0.019 0.000 0.842 186 D CB -0.616 40.195 40.800 0.018 0.000 0.934 186 D HN 0.491 nan 8.370 nan 0.000 0.511 187 G N 1.237 110.023 108.800 -0.022 0.000 2.368 187 G HA2 -0.301 3.671 3.960 0.020 0.000 0.290 187 G HA3 -0.301 3.671 3.960 0.020 0.000 0.290 187 G C -0.247 174.646 174.900 -0.011 0.000 1.098 187 G CA -0.288 44.806 45.100 -0.011 0.000 1.073 187 G HN 0.392 nan 8.290 nan 0.000 0.511 188 K N 0.515 120.901 120.400 -0.024 0.000 2.484 188 K HA 0.387 4.719 4.320 0.020 0.000 0.280 188 K C 0.215 176.938 176.600 0.204 0.000 1.013 188 K CA 0.729 57.045 56.287 0.048 0.000 1.029 188 K CB 0.568 33.021 32.500 -0.078 0.000 0.902 188 K HN 0.503 nan 8.250 nan 0.000 0.481 189 D N 0.187 120.690 120.400 0.171 0.000 2.807 189 D HA 0.077 4.729 4.640 0.020 0.000 0.279 189 D C -1.050 175.342 176.300 0.153 0.000 1.247 189 D CA -0.389 53.728 54.000 0.195 0.000 0.749 189 D CB 0.740 41.621 40.800 0.136 0.000 1.264 189 D HN 0.378 nan 8.370 nan 0.000 0.421 190 S N -0.302 115.498 115.700 0.166 0.000 2.694 190 S HA 0.797 5.279 4.470 0.020 0.000 0.278 190 S C 0.026 174.664 174.600 0.064 0.000 1.152 190 S CA -0.472 57.806 58.200 0.129 0.000 1.010 190 S CB 1.393 64.705 63.200 0.186 0.000 1.104 190 S HN 0.768 nan 8.310 nan 0.000 0.547 191 c N -0.840 117.792 118.600 0.053 0.000 3.335 191 c HA 0.537 5.119 4.570 0.020 0.000 0.356 191 c C 1.628 175.746 174.090 0.047 0.000 1.570 191 c CA -0.635 55.716 56.329 0.037 0.000 1.271 191 c CB 0.719 43.252 42.510 0.039 0.000 1.873 191 c HN 1.096 nan 8.230 nan 0.000 0.439 192 K N 0.758 121.185 120.400 0.046 0.000 2.059 192 K HA -0.131 4.201 4.320 0.020 0.000 0.212 192 K C 1.672 178.322 176.600 0.085 0.000 1.050 192 K CA 2.100 58.428 56.287 0.068 0.000 0.927 192 K CB -0.553 31.978 32.500 0.051 0.000 0.714 192 K HN 0.849 nan 8.250 nan 0.000 0.447 193 G N 1.166 110.008 108.800 0.070 0.000 2.559 193 G HA2 -0.190 3.782 3.960 0.020 0.000 0.216 193 G HA3 -0.190 3.782 3.960 0.020 0.000 0.216 193 G C 0.802 175.763 174.900 0.100 0.000 1.126 193 G CA 0.596 45.742 45.100 0.078 0.000 0.778 193 G HN 0.247 nan 8.290 nan 0.000 0.543 194 D N 0.406 120.863 120.400 0.096 0.000 2.349 194 D HA 0.063 4.715 4.640 0.020 0.000 0.215 194 D C 1.063 177.427 176.300 0.105 0.000 1.016 194 D CA 0.090 54.153 54.000 0.104 0.000 0.870 194 D CB 0.210 41.066 40.800 0.093 0.000 0.917 194 D HN 0.074 nan 8.370 nan 0.000 0.524 195 S N -0.259 115.499 115.700 0.097 0.000 2.599 195 S HA 0.200 4.682 4.470 0.020 0.000 0.303 195 S C 1.620 176.238 174.600 0.030 0.000 1.267 195 S CA 0.934 59.186 58.200 0.086 0.000 1.055 195 S CB 0.733 63.987 63.200 0.089 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.136 110.962 108.800 0.044 0.000 2.267 196 G HA2 -0.212 3.760 3.960 0.020 0.000 0.257 196 G HA3 -0.212 3.760 3.960 0.020 0.000 0.257 196 G C 0.461 175.437 174.900 0.127 0.000 0.998 196 G CA 0.078 45.213 45.100 0.059 0.000 0.620 196 G HN 1.178 nan 8.290 nan 0.000 0.529 197 G N 1.111 109.998 108.800 0.144 0.000 2.636 197 G HA2 0.532 4.504 3.960 0.020 0.000 0.246 197 G HA3 0.532 4.504 3.960 0.020 0.000 0.246 197 G C -1.631 173.390 174.900 0.202 0.000 1.216 197 G CA -0.040 45.161 45.100 0.168 0.000 0.854 197 G HN 0.389 nan 8.290 nan 0.000 0.572 198 P HA 0.111 nan 4.420 nan 0.000 0.277 198 P C -0.913 176.525 177.300 0.229 0.000 1.240 198 P CA -0.142 63.082 63.100 0.206 0.000 0.798 198 P CB 1.211 33.013 31.700 0.170 0.000 0.979 199 H N 1.869 121.018 119.070 0.132 0.000 2.736 199 H HA 0.530 5.098 4.556 0.020 0.000 0.271 199 H C -1.432 173.975 175.328 0.132 0.000 1.184 199 H CA -0.606 55.491 56.048 0.082 0.000 1.378 199 H CB 0.429 30.185 29.762 -0.010 0.000 1.428 199 H HN 0.410 nan 8.280 nan 0.000 0.500 200 A N 4.064 126.903 122.820 0.031 0.000 2.301 200 A HA 0.529 4.861 4.320 0.020 0.000 0.312 200 A C -0.157 177.614 177.584 0.312 0.000 1.182 200 A CA -0.539 51.602 52.037 0.173 0.000 0.826 200 A CB 0.680 19.755 19.000 0.125 0.000 1.134 200 A HN 0.642 nan 8.150 nan 0.000 0.501 201 T N 2.009 116.762 114.554 0.333 0.000 2.797 201 T HA 0.395 4.757 4.350 0.020 0.000 0.279 201 T C -0.701 174.080 174.700 0.136 0.000 0.991 201 T CA -0.066 62.160 62.100 0.210 0.000 0.979 201 T CB 0.561 69.483 68.868 0.090 0.000 0.943 201 T HN 0.662 nan 8.240 nan 0.000 0.444 202 H N 2.244 121.061 119.070 -0.421 0.000 2.562 202 H HA 0.477 5.045 4.556 0.021 0.000 0.314 202 H C -1.577 173.622 175.328 -0.215 0.000 1.079 202 H CA -0.796 54.732 56.048 -0.866 0.000 1.349 202 H CB 0.208 29.094 29.762 -1.459 0.000 1.432 202 H HN 0.615 nan 8.280 nan 0.000 0.479 203 Y N 4.576 124.682 120.300 -0.324 0.000 2.307 203 Y HA 0.238 4.800 4.550 0.020 0.000 0.323 203 Y C -0.215 175.586 175.900 -0.166 0.000 1.100 203 Y CA -0.994 56.984 58.100 -0.203 0.000 1.140 203 Y CB 0.608 39.042 38.460 -0.044 0.000 1.159 203 Y HN 0.881 nan 8.280 nan 0.000 0.436 204 R N 4.351 124.396 120.500 -0.758 0.000 3.251 204 R HA -0.228 4.124 4.340 0.020 0.000 0.249 204 R C 1.011 177.135 176.300 -0.294 0.000 0.949 204 R CA 1.252 57.021 56.100 -0.551 0.000 0.645 204 R CB -1.640 28.293 30.300 -0.613 0.000 1.065 204 R HN 1.467 nan 8.270 nan 0.000 0.452 205 G N -1.647 106.937 108.800 -0.359 0.000 2.199 205 G HA2 -0.320 3.652 3.960 0.020 0.000 0.254 205 G HA3 -0.320 3.652 3.960 0.020 0.000 0.254 205 G C 0.186 175.150 174.900 0.107 0.000 0.982 205 G CA 0.536 45.593 45.100 -0.072 0.000 0.632 205 G HN 0.462 nan 8.290 nan 0.000 0.529 206 T N -0.389 114.200 114.554 0.058 0.000 2.900 206 T HA 0.555 4.917 4.350 0.020 0.000 0.295 206 T C -1.063 173.689 174.700 0.086 0.000 1.044 206 T CA -0.452 61.715 62.100 0.111 0.000 0.995 206 T CB 1.558 70.426 68.868 -0.000 0.000 1.072 206 T HN 0.306 nan 8.240 nan 0.000 0.473 207 W N 2.008 123.307 121.300 -0.001 0.000 2.469 207 W HA 0.645 5.319 4.660 0.023 0.000 0.320 207 W C -0.859 175.432 176.519 -0.381 0.000 1.086 207 W CA -0.480 56.833 57.345 -0.054 0.000 1.211 207 W CB 0.717 30.045 29.460 -0.220 0.000 1.298 207 W HN 0.560 nan 8.180 nan 0.000 0.525 208 Y N 2.372 122.776 120.300 0.172 0.000 2.524 208 Y HA 0.483 5.045 4.550 0.021 0.000 0.344 208 Y C -0.358 175.577 175.900 0.059 0.000 1.012 208 Y CA -1.582 56.576 58.100 0.098 0.000 1.068 208 Y CB 1.136 39.693 38.460 0.162 0.000 1.249 208 Y HN 0.114 nan 8.280 nan 0.000 0.468 209 L N 2.246 123.588 121.223 0.198 0.000 2.278 209 L HA 0.351 4.703 4.340 0.020 0.000 0.287 209 L C 0.750 177.760 176.870 0.232 0.000 1.072 209 L CA 0.505 55.444 54.840 0.166 0.000 0.819 209 L CB 0.281 42.415 42.059 0.125 0.000 1.176 209 L HN 0.895 nan 8.230 nan 0.000 0.435 210 T N 0.613 115.345 114.554 0.296 0.000 2.959 210 T HA 0.569 4.931 4.350 0.020 0.000 0.254 210 T C 0.597 175.533 174.700 0.394 0.000 1.003 210 T CA 0.238 62.512 62.100 0.291 0.000 0.950 210 T CB 0.314 69.319 68.868 0.228 0.000 1.090 210 T HN 0.709 nan 8.240 nan 0.000 0.503 211 G N 0.461 109.509 108.800 0.413 0.000 2.682 211 G HA2 0.680 4.652 3.960 0.020 0.000 0.290 211 G HA3 0.680 4.652 3.960 0.020 0.000 0.290 211 G C -2.019 173.045 174.900 0.274 0.000 1.425 211 G CA -1.014 44.252 45.100 0.277 0.000 0.807 211 G HN 0.334 nan 8.290 nan 0.000 0.482 212 I N 0.370 121.076 120.570 0.227 0.000 2.533 212 I HA 0.288 4.470 4.170 0.020 0.000 0.290 212 I C -0.113 176.166 176.117 0.271 0.000 1.056 212 I CA -1.142 60.298 61.300 0.234 0.000 1.057 212 I CB 2.453 40.537 38.000 0.140 0.000 1.240 212 I HN 0.163 nan 8.210 nan 0.000 0.423 213 V N 4.782 124.863 119.914 0.278 0.000 2.458 213 V HA -0.015 4.117 4.120 0.020 0.000 0.287 213 V C 0.859 176.966 176.094 0.022 0.000 1.009 213 V CA 0.755 63.111 62.300 0.093 0.000 1.091 213 V CB 0.649 32.560 31.823 0.148 0.000 0.960 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.336 120.960 115.700 -0.128 0.000 3.066 214 S HA 0.323 4.805 4.470 0.020 0.000 0.235 214 S C 0.150 174.848 174.600 0.163 0.000 0.995 214 S CA 0.057 58.322 58.200 0.109 0.000 0.835 214 S CB 0.498 63.795 63.200 0.161 0.000 0.814 214 S HN 0.871 nan 8.310 nan 0.000 0.594 215 W N -0.071 121.097 121.300 -0.219 0.000 2.871 215 W HA 0.630 5.302 4.660 0.020 0.000 0.416 215 W C -0.433 175.974 176.519 -0.187 0.000 1.108 215 W CA -0.399 56.827 57.345 -0.200 0.000 1.179 215 W CB 0.291 29.642 29.460 -0.181 0.000 1.479 215 W HN 0.682 nan 8.180 nan 0.000 0.598 216 G N 0.397 109.267 108.800 0.117 0.000 2.328 216 G HA2 0.325 4.297 3.960 0.020 0.000 0.299 216 G HA3 0.325 4.297 3.960 0.020 0.000 0.299 216 G C -1.911 173.017 174.900 0.048 0.000 1.435 216 G CA -0.871 44.151 45.100 -0.130 0.000 0.865 216 G HN 0.637 nan 8.290 nan 0.000 0.601 220 c N 1.277 119.873 118.600 -0.007 0.000 3.206 220 c HA 0.800 5.382 4.570 0.020 0.000 0.206 220 c C -0.039 174.060 174.090 0.015 0.000 1.836 220 c CA -0.243 56.089 56.329 0.006 0.000 1.382 220 c CB -1.005 41.513 42.510 0.014 0.000 2.405 220 c HN 0.787 nan 8.230 nan 0.000 0.516 221 T N -0.013 114.556 114.554 0.026 0.000 3.343 221 T HA 0.165 4.527 4.350 0.020 0.000 0.383 221 T C -0.478 174.254 174.700 0.053 0.000 1.615 221 T CA -0.477 61.653 62.100 0.051 0.000 1.153 221 T CB 1.186 70.095 68.868 0.069 0.000 1.434 221 T HN -0.048 nan 8.240 nan 0.000 0.476 222 V N 2.680 122.612 119.914 0.030 0.000 2.540 222 V HA 0.397 4.529 4.120 0.020 0.000 0.297 222 V C 1.579 177.634 176.094 -0.064 0.000 1.024 222 V CA 1.799 64.085 62.300 -0.024 0.000 1.105 222 V CB 0.444 32.258 31.823 -0.015 0.000 0.938 222 V HN 1.443 nan 8.190 nan 0.000 0.482 223 G N 3.486 112.170 108.800 -0.192 0.000 2.141 223 G HA2 -0.178 3.794 3.960 0.020 0.000 0.242 223 G HA3 -0.178 3.794 3.960 0.020 0.000 0.242 223 G C 0.011 174.529 174.900 -0.637 0.000 0.982 223 G CA 0.050 44.942 45.100 -0.347 0.000 0.662 223 G HN 0.783 nan 8.290 nan 0.000 0.527 224 H N -1.536 117.387 119.070 -0.245 0.000 2.928 224 H HA 0.699 5.267 4.556 0.020 0.000 0.371 224 H C -0.919 174.170 175.328 -0.398 0.000 1.186 224 H CA -0.662 55.265 56.048 -0.202 0.000 1.134 224 H CB 1.643 31.359 29.762 -0.078 0.000 1.824 224 H HN 0.058 nan 8.280 nan 0.000 0.554 225 F N -0.582 119.419 119.950 0.085 0.000 2.579 225 F HA 0.474 5.013 4.527 0.020 0.000 0.324 225 F C 1.147 176.904 175.800 -0.071 0.000 1.058 225 F CA -0.683 57.330 58.000 0.022 0.000 0.944 225 F CB 1.511 40.509 39.000 -0.004 0.000 1.245 225 F HN 0.565 nan 8.300 nan 0.000 0.477 226 G N 0.466 109.361 108.800 0.159 0.000 2.503 226 G HA2 0.494 4.466 3.960 0.020 0.000 0.257 226 G HA3 0.494 4.466 3.960 0.020 0.000 0.257 226 G C -1.332 173.383 174.900 -0.309 0.000 1.214 226 G CA -0.366 44.666 45.100 -0.115 0.000 0.839 226 G HN 0.451 nan 8.290 nan 0.000 0.559 227 V N 1.392 120.833 119.914 -0.788 0.000 2.540 227 V HA 0.486 4.618 4.120 0.020 0.000 0.302 227 V C -1.106 174.400 176.094 -0.979 0.000 1.035 227 V CA -0.683 61.090 62.300 -0.878 0.000 0.873 227 V CB 1.184 32.081 31.823 -1.543 0.000 0.992 227 V HN 0.641 nan 8.190 nan 0.000 0.428 228 Y N 0.562 120.459 120.300 -0.672 0.000 2.524 228 Y HA 0.526 5.087 4.550 0.019 0.000 0.344 228 Y C 0.803 176.374 175.900 -0.549 0.000 1.012 228 Y CA -0.997 56.713 58.100 -0.649 0.000 1.068 228 Y CB 1.678 39.544 38.460 -0.990 0.000 1.249 228 Y HN 0.537 nan 8.280 nan 0.000 0.468 229 T N 2.600 117.103 114.554 -0.084 0.000 2.888 229 T HA 0.096 4.459 4.350 0.020 0.000 0.301 229 T C 0.311 175.087 174.700 0.127 0.000 1.001 229 T CA -0.390 61.751 62.100 0.069 0.000 1.147 229 T CB 0.080 69.003 68.868 0.092 0.000 0.931 229 T HN 0.419 nan 8.240 nan 0.000 0.541 230 R N 3.745 124.416 120.500 0.285 0.000 2.429 230 R HA 0.193 4.545 4.340 0.020 0.000 0.302 230 R C 1.023 177.568 176.300 0.408 0.000 1.268 230 R CA -0.257 56.088 56.100 0.408 0.000 1.090 230 R CB -0.343 30.159 30.300 0.337 0.000 1.102 230 R HN 0.536 nan 8.270 nan 0.000 0.522 231 V N 2.408 122.557 119.914 0.393 0.000 2.453 231 V HA -0.318 3.814 4.120 0.020 0.000 0.252 231 V C 2.216 178.512 176.094 0.336 0.000 1.068 231 V CA 2.329 64.873 62.300 0.405 0.000 1.070 231 V CB -0.407 31.596 31.823 0.300 0.000 0.664 231 V HN 0.872 nan 8.190 nan 0.000 0.461 232 S N -0.448 115.381 115.700 0.214 0.000 2.440 232 S HA -0.247 4.235 4.470 0.020 0.000 0.238 232 S C 1.695 176.356 174.600 0.101 0.000 1.010 232 S CA 1.099 59.377 58.200 0.130 0.000 0.972 232 S CB -0.370 62.859 63.200 0.048 0.000 0.774 232 S HN 0.662 nan 8.310 nan 0.000 0.501 233 Q N -0.352 119.473 119.800 0.041 0.000 2.444 233 Q HA 0.118 4.470 4.340 0.020 0.000 0.206 233 Q C 0.186 176.045 176.000 -0.236 0.000 0.948 233 Q CA 0.653 56.393 55.803 -0.106 0.000 0.946 233 Q CB -0.104 28.531 28.738 -0.172 0.000 1.027 233 Q HN 0.857 nan 8.270 nan 0.000 0.513 234 Y N -1.363 119.106 120.300 0.282 0.000 2.527 234 Y HA 0.136 4.698 4.550 0.021 0.000 0.247 234 Y C 1.736 177.838 175.900 0.337 0.000 1.138 234 Y CA -0.522 57.776 58.100 0.329 0.000 1.228 234 Y CB 0.431 39.003 38.460 0.187 0.000 1.252 234 Y HN -0.051 nan 8.280 nan 0.000 0.531 235 I N 0.516 121.287 120.570 0.335 0.000 2.118 235 I HA -0.293 3.889 4.170 0.020 0.000 0.241 235 I C 1.780 178.030 176.117 0.222 0.000 1.070 235 I CA 1.740 63.188 61.300 0.246 0.000 1.327 235 I CB -0.966 37.139 38.000 0.175 0.000 1.034 235 I HN 0.251 nan 8.210 nan 0.000 0.405 236 E N -0.281 120.053 120.200 0.223 0.000 2.051 236 E HA -0.250 4.112 4.350 0.020 0.000 0.192 236 E C 1.924 178.657 176.600 0.222 0.000 0.991 236 E CA 1.305 57.810 56.400 0.174 0.000 0.799 236 E CB -0.524 29.260 29.700 0.141 0.000 0.748 236 E HN 0.537 nan 8.360 nan 0.000 0.449 237 W N 1.060 122.457 121.300 0.162 0.000 2.318 237 W HA -0.188 4.484 4.660 0.019 0.000 0.313 237 W C 1.627 178.194 176.519 0.080 0.000 1.221 237 W CA 1.651 59.107 57.345 0.185 0.000 1.266 237 W CB -0.299 29.414 29.460 0.421 0.000 1.150 237 W HN 0.032 nan 8.180 nan 0.000 0.496 238 L N -0.147 121.223 121.223 0.246 0.000 2.056 238 L HA -0.244 4.108 4.340 0.020 0.000 0.207 238 L C 2.622 179.372 176.870 -0.199 0.000 1.078 238 L CA 1.588 56.413 54.840 -0.026 0.000 0.749 238 L CB -1.098 41.031 42.059 0.116 0.000 0.901 238 L HN 0.050 nan 8.230 nan 0.000 0.433 239 Q N -0.076 119.674 119.800 -0.083 0.000 2.167 239 Q HA -0.233 4.119 4.340 0.020 0.000 0.202 239 Q C 2.164 178.070 176.000 -0.157 0.000 0.970 239 Q CA 1.291 57.025 55.803 -0.115 0.000 0.855 239 Q CB -0.073 28.649 28.738 -0.027 0.000 0.911 239 Q HN 0.395 nan 8.270 nan 0.000 0.438 240 K N 1.085 121.398 120.400 -0.146 0.000 2.062 240 K HA -0.096 4.236 4.320 0.020 0.000 0.205 240 K C 1.949 178.405 176.600 -0.240 0.000 1.051 240 K CA 0.726 56.922 56.287 -0.153 0.000 0.941 240 K CB 0.044 32.474 32.500 -0.117 0.000 0.719 240 K HN 0.125 nan 8.250 nan 0.000 0.440 241 L N 0.470 121.462 121.223 -0.386 0.000 2.093 241 L HA -0.107 4.245 4.340 0.020 0.000 0.208 241 L C 2.487 179.035 176.870 -0.537 0.000 1.085 241 L CA 0.986 55.543 54.840 -0.471 0.000 0.755 241 L CB -0.241 41.406 42.059 -0.686 0.000 0.904 241 L HN 0.287 nan 8.230 nan 0.000 0.435 242 M N -0.774 118.399 119.600 -0.710 0.000 2.460 242 M HA -0.139 4.354 4.480 0.020 0.000 0.263 242 M C 1.677 177.848 176.300 -0.214 0.000 1.071 242 M CA 1.412 56.167 55.300 -0.909 0.000 1.096 242 M CB -0.136 31.886 32.600 -0.963 0.000 1.408 242 M HN 0.162 nan 8.290 nan 0.000 0.463 243 R N -0.991 119.418 120.500 -0.151 0.000 2.362 243 R HA 0.202 4.554 4.340 0.020 0.000 0.227 243 R C 0.262 176.561 176.300 -0.001 0.000 0.905 243 R CA -0.198 55.885 56.100 -0.029 0.000 1.067 243 R CB 0.388 30.663 30.300 -0.042 0.000 1.078 243 R HN 0.100 nan 8.270 nan 0.000 0.516 244 S N 0.934 116.624 115.700 -0.017 0.000 2.652 244 S HA 0.152 4.634 4.470 0.020 0.000 0.270 244 S C -0.013 174.628 174.600 0.070 0.000 1.243 244 S CA -0.626 57.577 58.200 0.005 0.000 0.999 244 S CB 1.202 64.375 63.200 -0.045 0.000 0.973 244 S HN 0.118 nan 8.310 nan 0.000 0.544 245 E N 2.447 122.673 120.200 0.044 0.000 2.331 245 E HA 0.222 4.584 4.350 0.020 0.000 0.272 245 E C -2.197 174.435 176.600 0.054 0.000 1.036 245 E CA -1.729 54.700 56.400 0.049 0.000 0.864 245 E CB 0.090 29.805 29.700 0.025 0.000 1.035 245 E HN 0.349 nan 8.360 nan 0.000 0.408 246 P HA 0.007 nan 4.420 nan 0.000 0.268 246 P C -0.496 176.814 177.300 0.016 0.000 1.204 246 P CA 0.091 63.215 63.100 0.040 0.000 0.768 246 P CB 0.694 32.407 31.700 0.020 0.000 0.842 247 R N 3.581 124.085 120.500 0.006 0.000 2.528 247 R HA 0.258 4.610 4.340 0.020 0.000 0.271 247 R C -1.302 174.985 176.300 -0.022 0.000 1.056 247 R CA -1.700 54.392 56.100 -0.012 0.000 1.117 247 R CB -0.676 29.609 30.300 -0.025 0.000 1.085 247 R HN 0.349 nan 8.270 nan 0.000 0.530 248 P HA -0.153 nan 4.420 nan 0.000 0.213 248 P C 0.560 177.836 177.300 -0.040 0.000 1.176 248 P CA 1.248 64.331 63.100 -0.029 0.000 0.919 248 P CB -0.087 31.596 31.700 -0.028 0.000 0.791 249 G N -1.453 107.312 108.800 -0.060 0.000 2.588 249 G HA2 0.257 4.229 3.960 0.020 0.000 0.281 249 G HA3 0.257 4.229 3.960 0.020 0.000 0.281 249 G C 1.107 175.950 174.900 -0.095 0.000 1.236 249 G CA -0.479 44.572 45.100 -0.082 0.000 0.969 249 G HN -0.022 nan 8.290 nan 0.000 0.504 250 V N -0.063 119.784 119.914 -0.112 0.000 2.255 250 V HA -0.020 4.112 4.120 0.020 0.000 0.243 250 V C 1.382 177.356 176.094 -0.200 0.000 1.038 250 V CA 0.795 63.041 62.300 -0.089 0.000 1.008 250 V CB -0.720 31.132 31.823 0.047 0.000 0.645 250 V HN 0.438 nan 8.190 nan 0.000 0.449 251 L N 1.292 122.239 121.223 -0.460 0.000 2.410 251 L HA 0.451 4.803 4.340 0.020 0.000 0.273 251 L C -0.654 176.033 176.870 -0.305 0.000 1.152 251 L CA 0.281 54.784 54.840 -0.561 0.000 0.855 251 L CB 0.857 42.255 42.059 -1.101 0.000 1.129 251 L HN 0.233 nan 8.230 nan 0.000 0.463 252 L N 5.269 126.377 121.223 -0.193 0.000 2.438 252 L HA 0.594 4.947 4.340 0.020 0.000 0.270 252 L C -1.124 175.725 176.870 -0.034 0.000 0.972 252 L CA -0.481 54.299 54.840 -0.100 0.000 0.831 252 L CB 1.619 43.639 42.059 -0.065 0.000 1.273 252 L HN 0.549 nan 8.230 nan 0.000 0.405 253 R N 3.826 124.324 120.500 -0.002 0.000 2.229 253 R HA 0.831 5.183 4.340 0.020 0.000 0.332 253 R C -0.642 175.723 176.300 0.107 0.000 0.989 253 R CA -0.131 56.013 56.100 0.074 0.000 0.842 253 R CB 1.529 31.866 30.300 0.063 0.000 1.119 253 R HN 0.753 nan 8.270 nan 0.000 0.456 254 A N 5.639 128.585 122.820 0.209 0.000 2.317 254 A HA 0.689 5.021 4.320 0.020 0.000 0.327 254 A C -2.304 175.510 177.584 0.383 0.000 1.178 254 A CA -1.922 50.250 52.037 0.224 0.000 0.817 254 A CB 0.547 19.604 19.000 0.094 0.000 1.189 254 A HN 0.501 nan 8.150 nan 0.000 0.489 255 P HA 0.249 nan 4.420 nan 0.000 0.269 255 P C -0.971 176.584 177.300 0.426 0.000 1.217 255 P CA 0.350 63.602 63.100 0.254 0.000 0.783 255 P CB 0.419 32.200 31.700 0.135 0.000 0.898 256 F N 1.664 121.650 119.950 0.061 0.000 2.588 256 F HA 0.455 4.994 4.527 0.021 0.000 0.314 256 F C -2.383 173.359 175.800 -0.096 0.000 1.134 256 F CA -2.197 55.762 58.000 -0.069 0.000 0.961 256 F CB 0.709 39.431 39.000 -0.464 0.000 1.239 256 F HN 0.220 nan 8.300 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.479 63.100 -1.035 0.000 0.800 257 P CB 0.000 31.344 31.700 -0.593 0.000 0.726