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 1wv7_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 0.000 176.133 176.117 0.028 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 V N 3.563 123.500 119.914 0.039 0.000 2.384 17 V HA 0.691 4.825 4.120 0.024 0.000 0.287 17 V C 0.949 177.055 176.094 0.019 0.000 1.020 17 V CA 0.271 62.587 62.300 0.026 0.000 0.850 17 V CB 1.255 33.095 31.823 0.029 0.000 0.987 17 V HN 1.169 nan 8.190 nan 0.000 0.436 18 G N 3.669 112.469 108.800 -0.000 0.000 2.198 18 G HA2 -0.120 3.855 3.960 0.024 0.000 0.257 18 G HA3 -0.120 3.855 3.960 0.024 0.000 0.257 18 G C 0.413 175.305 174.900 -0.014 0.000 1.042 18 G CA 0.321 45.410 45.100 -0.018 0.000 0.791 18 G HN 1.285 nan 8.290 nan 0.000 0.502 19 G N -1.087 107.711 108.800 -0.003 0.000 3.008 19 G HA2 0.803 4.778 3.960 0.024 0.000 0.181 19 G HA3 0.803 4.778 3.960 0.024 0.000 0.181 19 G C -0.244 174.647 174.900 -0.016 0.000 1.309 19 G CA -0.395 44.704 45.100 -0.002 0.000 1.009 19 G HN 0.490 nan 8.290 nan 0.000 0.584 20 K N -1.315 119.071 120.400 -0.023 0.000 2.533 20 K HA 0.467 4.802 4.320 0.024 0.000 0.272 20 K C -1.307 175.265 176.600 -0.045 0.000 0.985 20 K CA -0.823 55.447 56.287 -0.029 0.000 0.876 20 K CB 2.594 35.081 32.500 -0.023 0.000 1.452 20 K HN 0.225 nan 8.250 nan 0.000 0.439 21 V N 1.423 121.313 119.914 -0.040 0.000 2.585 21 V HA -0.054 4.080 4.120 0.024 0.000 0.296 21 V C 0.273 176.346 176.094 -0.036 0.000 1.035 21 V CA -0.370 61.902 62.300 -0.047 0.000 1.084 21 V CB 0.769 32.585 31.823 -0.013 0.000 0.953 21 V HN 0.789 nan 8.190 nan 0.000 0.483 22 c N 9.062 127.624 118.600 -0.062 0.000 2.555 22 c HA 0.340 4.925 4.570 0.024 0.000 0.385 22 c C -1.819 172.282 174.090 0.019 0.000 1.296 22 c CA -1.634 54.655 56.329 -0.068 0.000 1.757 22 c CB -0.190 42.234 42.510 -0.142 0.000 2.445 22 c HN 0.769 nan 8.230 nan 0.000 0.571 23 P HA 0.018 nan 4.420 nan 0.000 0.265 23 P C -0.711 176.516 177.300 -0.121 0.000 1.187 23 P CA 0.262 63.337 63.100 -0.041 0.000 0.766 23 P CB 0.401 32.056 31.700 -0.076 0.000 0.820 24 K N 2.625 122.835 120.400 -0.316 0.000 2.437 24 K HA 0.104 4.438 4.320 0.024 0.000 0.277 24 K C 1.133 177.585 176.600 -0.248 0.000 1.073 24 K CA 1.126 57.117 56.287 -0.494 0.000 1.105 24 K CB -1.023 31.064 32.500 -0.688 0.000 0.881 24 K HN 0.775 nan 8.250 nan 0.000 0.475 25 G N 3.649 112.321 108.800 -0.213 0.000 2.213 25 G HA2 -0.241 3.734 3.960 0.024 0.000 0.236 25 G HA3 -0.241 3.734 3.960 0.024 0.000 0.236 25 G C 0.492 175.163 174.900 -0.383 0.000 0.991 25 G CA 0.257 45.139 45.100 -0.363 0.000 0.629 25 G HN 0.739 nan 8.290 nan 0.000 0.517 26 E N -0.810 119.190 120.200 -0.334 0.000 2.479 26 E HA 0.290 4.655 4.350 0.024 0.000 0.193 26 E C 0.406 176.663 176.600 -0.572 0.000 1.049 26 E CA 0.414 56.576 56.400 -0.397 0.000 0.870 26 E CB 0.191 29.727 29.700 -0.274 0.000 0.944 26 E HN 0.420 nan 8.360 nan 0.000 0.492 27 c N 1.377 119.624 118.600 -0.588 0.000 3.074 27 c HA 0.181 4.766 4.570 0.024 0.000 0.224 27 c C -1.402 172.206 174.090 -0.804 0.000 1.988 27 c CA -0.960 54.906 56.329 -0.772 0.000 1.470 27 c CB 0.209 42.460 42.510 -0.432 0.000 2.762 27 c HN 0.304 nan 8.230 nan 0.000 0.502 28 P HA -0.123 nan 4.420 nan 0.000 0.226 28 P C 0.623 177.758 177.300 -0.274 0.000 1.146 28 P CA 1.515 64.309 63.100 -0.510 0.000 0.773 28 P CB -0.020 31.402 31.700 -0.464 0.000 0.772 29 W N -1.145 120.148 121.300 -0.012 0.000 3.220 29 W HA 0.461 5.137 4.660 0.028 0.000 0.328 29 W C 0.572 177.129 176.519 0.064 0.000 1.205 29 W CA -0.789 56.575 57.345 0.032 0.000 1.773 29 W CB -1.417 28.057 29.460 0.023 0.000 1.086 29 W HN -0.176 nan 8.180 nan 0.000 0.622 30 Q N 2.355 122.243 119.800 0.146 0.000 2.311 30 Q HA 0.312 4.666 4.340 0.024 0.000 0.272 30 Q C -0.658 175.508 176.000 0.278 0.000 1.012 30 Q CA 0.242 56.163 55.803 0.196 0.000 0.891 30 Q CB 1.008 29.741 28.738 -0.007 0.000 1.201 30 Q HN 0.116 nan 8.270 nan 0.000 0.391 31 V N 5.165 125.267 119.914 0.313 0.000 2.628 31 V HA 0.448 4.582 4.120 0.024 0.000 0.306 31 V C -0.836 175.464 176.094 0.344 0.000 1.045 31 V CA -1.047 61.426 62.300 0.288 0.000 0.905 31 V CB 1.628 33.584 31.823 0.222 0.000 0.997 31 V HN 0.786 nan 8.190 nan 0.000 0.436 32 L N 5.521 126.867 121.223 0.206 0.000 2.296 32 L HA 0.607 4.961 4.340 0.024 0.000 0.286 32 L C -0.810 176.070 176.870 0.017 0.000 1.023 32 L CA 0.121 54.983 54.840 0.037 0.000 0.812 32 L CB 1.038 42.874 42.059 -0.372 0.000 1.223 32 L HN 0.547 nan 8.230 nan 0.000 0.421 33 L N 6.401 127.640 121.223 0.027 0.000 2.307 33 L HA 0.549 4.904 4.340 0.024 0.000 0.284 33 L C -0.744 176.108 176.870 -0.031 0.000 1.023 33 L CA -0.468 54.384 54.840 0.020 0.000 0.810 33 L CB 1.471 43.555 42.059 0.041 0.000 1.231 33 L HN 0.590 nan 8.230 nan 0.000 0.423 34 L N 3.914 125.122 121.223 -0.026 0.000 2.341 34 L HA 0.762 5.117 4.340 0.024 0.000 0.267 34 L C -0.405 176.444 176.870 -0.035 0.000 1.009 34 L CA -0.777 54.034 54.840 -0.048 0.000 0.819 34 L CB 2.342 44.367 42.059 -0.056 0.000 1.323 34 L HN 0.335 nan 8.230 nan 0.000 0.425 38 G N 0.440 109.216 108.800 -0.040 0.000 2.196 38 G HA2 -0.277 3.698 3.960 0.024 0.000 0.268 38 G HA3 -0.277 3.698 3.960 0.024 0.000 0.268 38 G C 0.295 175.163 174.900 -0.052 0.000 0.975 38 G CA 0.659 45.735 45.100 -0.041 0.000 0.648 38 G HN 0.773 nan 8.290 nan 0.000 0.538 39 A N -0.302 122.485 122.820 -0.056 0.000 2.306 39 A HA 0.753 5.087 4.320 0.024 0.000 0.314 39 A C 0.447 177.987 177.584 -0.075 0.000 1.164 39 A CA 0.374 52.373 52.037 -0.063 0.000 0.822 39 A CB 0.713 19.680 19.000 -0.055 0.000 1.130 39 A HN 0.680 nan 8.150 nan 0.000 0.496 40 Q N 0.706 120.456 119.800 -0.083 0.000 2.286 40 Q HA 0.195 4.550 4.340 0.024 0.000 0.290 40 Q C 0.005 175.963 176.000 -0.070 0.000 1.049 40 Q CA 0.252 56.001 55.803 -0.090 0.000 0.923 40 Q CB 0.438 29.123 28.738 -0.089 0.000 1.183 40 Q HN 0.764 nan 8.270 nan 0.000 0.383 41 L N 3.724 124.903 121.223 -0.073 0.000 2.666 41 L HA 0.417 4.772 4.340 0.024 0.000 0.184 41 L C -0.691 176.123 176.870 -0.093 0.000 1.092 41 L CA 0.631 55.414 54.840 -0.095 0.000 0.857 41 L CB 1.214 43.195 42.059 -0.130 0.000 1.281 41 L HN 0.784 nan 8.230 nan 0.000 0.489 42 c N -1.556 117.005 118.600 -0.065 0.000 3.295 42 c HA 0.728 5.313 4.570 0.024 0.000 0.341 42 c C 0.363 174.496 174.090 0.072 0.000 1.418 42 c CA -0.654 55.654 56.329 -0.034 0.000 1.240 42 c CB 0.916 43.327 42.510 -0.164 0.000 1.562 42 c HN 0.558 nan 8.230 nan 0.000 0.457 43 G N -0.419 108.451 108.800 0.117 0.000 2.531 43 G HA2 0.772 4.747 3.960 0.024 0.000 0.313 43 G HA3 0.772 4.747 3.960 0.024 0.000 0.313 43 G C -0.270 174.730 174.900 0.167 0.000 1.238 43 G CA 0.270 45.495 45.100 0.208 0.000 0.994 43 G HN 1.485 nan 8.290 nan 0.000 0.493 44 G N -2.259 106.666 108.800 0.208 0.000 2.559 44 G HA2 0.557 4.531 3.960 0.024 0.000 0.291 44 G HA3 0.557 4.531 3.960 0.024 0.000 0.291 44 G C -1.417 173.620 174.900 0.227 0.000 1.424 44 G CA -0.379 44.841 45.100 0.200 0.000 0.786 44 G HN 0.740 nan 8.290 nan 0.000 0.485 45 T N 0.660 115.347 114.554 0.221 0.000 2.937 45 T HA 0.466 4.830 4.350 0.024 0.000 0.297 45 T C -0.735 174.100 174.700 0.225 0.000 0.991 45 T CA -0.366 61.875 62.100 0.235 0.000 0.990 45 T CB 1.677 70.656 68.868 0.185 0.000 0.991 45 T HN 0.598 nan 8.240 nan 0.000 0.440 46 L N 5.139 126.516 121.223 0.257 0.000 2.367 46 L HA 0.538 4.893 4.340 0.024 0.000 0.275 46 L C 0.721 177.715 176.870 0.207 0.000 1.129 46 L CA 0.069 55.048 54.840 0.232 0.000 0.839 46 L CB 0.252 42.451 42.059 0.232 0.000 1.133 46 L HN 0.805 nan 8.230 nan 0.000 0.453 47 I N 0.587 121.275 120.570 0.197 0.000 4.338 47 I HA 0.508 4.692 4.170 0.024 0.000 0.329 47 I C -0.662 175.556 176.117 0.169 0.000 1.378 47 I CA -0.361 61.034 61.300 0.159 0.000 1.170 47 I CB -0.103 37.983 38.000 0.143 0.000 1.206 47 I HN 0.726 nan 8.210 nan 0.000 0.432 48 N N -1.257 117.559 118.700 0.194 0.000 3.951 48 N HA 0.006 4.760 4.740 0.024 0.000 0.222 48 N C 0.487 176.092 175.510 0.159 0.000 1.352 48 N CA -0.025 53.134 53.050 0.181 0.000 0.852 48 N CB 0.300 38.916 38.487 0.216 0.000 1.444 48 N HN -0.029 nan 8.380 nan 0.000 0.473 49 T N -2.052 112.571 114.554 0.115 0.000 2.946 49 T HA -0.065 4.300 4.350 0.024 0.000 0.271 49 T C 1.141 175.850 174.700 0.016 0.000 1.104 49 T CA 1.496 63.636 62.100 0.067 0.000 1.114 49 T CB -0.595 68.298 68.868 0.043 0.000 0.867 49 T HN 0.537 nan 8.240 nan 0.000 0.513 50 I N -2.631 117.936 120.570 -0.004 0.000 4.312 50 I HA 0.361 4.545 4.170 0.024 0.000 0.324 50 I C -0.025 175.873 176.117 -0.365 0.000 1.298 50 I CA -0.604 60.558 61.300 -0.230 0.000 1.231 50 I CB 0.456 38.229 38.000 -0.378 0.000 1.152 50 I HN 0.178 nan 8.210 nan 0.000 0.421 51 W N 0.766 122.097 121.300 0.051 0.000 2.666 51 W HA 0.624 5.299 4.660 0.025 0.000 0.334 51 W C -0.735 175.832 176.519 0.080 0.000 1.051 51 W CA -0.759 56.620 57.345 0.056 0.000 1.224 51 W CB 1.491 30.978 29.460 0.045 0.000 1.405 51 W HN -0.461 nan 8.180 nan 0.000 0.513 52 V N 3.354 123.474 119.914 0.343 0.000 2.588 52 V HA 0.475 4.610 4.120 0.024 0.000 0.304 52 V C -0.547 175.704 176.094 0.262 0.000 1.042 52 V CA -1.132 61.325 62.300 0.261 0.000 0.877 52 V CB 1.728 33.675 31.823 0.208 0.000 0.996 52 V HN 0.302 nan 8.190 nan 0.000 0.425 53 V N 3.598 123.648 119.914 0.227 0.000 2.427 53 V HA 0.754 4.888 4.120 0.024 0.000 0.286 53 V C 0.228 176.438 176.094 0.195 0.000 1.034 53 V CA 0.158 62.580 62.300 0.203 0.000 0.893 53 V CB 1.536 33.467 31.823 0.180 0.000 0.982 53 V HN 0.967 nan 8.190 nan 0.000 0.452 54 S N 2.740 118.554 115.700 0.190 0.000 2.880 54 S HA 0.888 5.372 4.470 0.024 0.000 0.308 54 S C -0.729 173.941 174.600 0.117 0.000 1.195 54 S CA 0.081 58.381 58.200 0.167 0.000 0.866 54 S CB 1.739 65.067 63.200 0.212 0.000 1.254 54 S HN 1.122 nan 8.310 nan 0.000 0.571 55 A N 0.506 123.350 122.820 0.040 0.000 2.312 55 A HA 0.784 5.118 4.320 0.024 0.000 0.326 55 A C 1.073 178.617 177.584 -0.067 0.000 1.172 55 A CA 0.094 52.115 52.037 -0.027 0.000 0.821 55 A CB 0.665 19.631 19.000 -0.056 0.000 1.166 55 A HN 1.295 nan 8.150 nan 0.000 0.493 56 A N 1.346 124.088 122.820 -0.130 0.000 1.877 56 A HA -0.172 4.162 4.320 0.024 0.000 0.216 56 A C 1.839 179.305 177.584 -0.197 0.000 1.186 56 A CA 1.882 53.781 52.037 -0.230 0.000 0.620 56 A CB -1.137 17.335 19.000 -0.880 0.000 0.822 56 A HN 1.149 nan 8.150 nan 0.000 0.443 57 H N -1.207 117.726 119.070 -0.227 0.000 2.518 57 H HA -0.122 4.448 4.556 0.024 0.000 0.292 57 H C 1.706 176.986 175.328 -0.080 0.000 1.068 57 H CA 1.455 57.505 56.048 0.004 0.000 1.275 57 H CB -1.033 28.786 29.762 0.094 0.000 1.375 57 H HN 0.406 nan 8.280 nan 0.000 0.563 58 c N 0.853 119.020 118.600 -0.722 0.000 2.443 58 c HA 0.050 4.635 4.570 0.024 0.000 0.290 58 c C 0.469 174.029 174.090 -0.884 0.000 1.476 58 c CA 0.124 55.938 56.329 -0.859 0.000 1.772 58 c CB -1.770 40.107 42.510 -1.055 0.000 1.714 58 c HN 0.297 nan 8.230 nan 0.000 0.562 59 F N 0.049 119.975 119.950 -0.040 0.000 2.538 59 F HA 0.335 4.876 4.527 0.023 0.000 0.325 59 F C 0.605 176.462 175.800 0.095 0.000 1.066 59 F CA -1.339 56.664 58.000 0.005 0.000 0.946 59 F CB 0.091 39.180 39.000 0.149 0.000 1.199 59 F HN -0.144 nan 8.300 nan 0.000 0.473 60 N N 1.904 120.468 118.700 -0.227 0.000 2.974 60 N HA -0.246 4.509 4.740 0.024 0.000 0.298 60 N C 0.448 175.875 175.510 -0.139 0.000 1.048 60 N CA 0.608 53.595 53.050 -0.106 0.000 0.849 60 N CB -0.363 38.081 38.487 -0.072 0.000 0.952 60 N HN 0.714 nan 8.380 nan 0.000 0.615 61 W N 0.165 121.480 121.300 0.024 0.000 2.424 61 W HA -0.099 4.577 4.660 0.025 0.000 0.264 61 W C 1.879 178.398 176.519 0.000 0.000 1.229 61 W CA 0.108 57.463 57.345 0.016 0.000 1.208 61 W CB 0.042 29.504 29.460 0.002 0.000 1.127 61 W HN 0.232 nan 8.180 nan 0.000 0.588 62 R N 0.144 120.737 120.500 0.155 0.000 2.310 62 R HA 0.055 4.410 4.340 0.024 0.000 0.202 62 R C 0.249 176.566 176.300 0.029 0.000 0.933 62 R CA 0.493 56.639 56.100 0.078 0.000 1.054 62 R CB -0.636 29.694 30.300 0.051 0.000 0.985 62 R HN 0.240 nan 8.270 nan 0.000 0.489 63 N N 0.539 119.246 118.700 0.012 0.000 2.401 63 N HA 0.156 4.911 4.740 0.024 0.000 0.264 63 N C -0.453 175.048 175.510 -0.014 0.000 1.238 63 N CA -0.022 53.021 53.050 -0.013 0.000 0.889 63 N CB 0.996 39.465 38.487 -0.030 0.000 1.196 63 N HN 0.040 nan 8.380 nan 0.000 0.511 64 L N 1.419 122.651 121.223 0.015 0.000 2.264 64 L HA 0.453 4.808 4.340 0.024 0.000 0.289 64 L C -0.348 176.547 176.870 0.042 0.000 1.044 64 L CA -0.341 54.523 54.840 0.039 0.000 0.807 64 L CB 1.194 43.312 42.059 0.098 0.000 1.192 64 L HN -0.126 nan 8.230 nan 0.000 0.425 65 I N 3.024 123.612 120.570 0.031 0.000 2.433 65 I HA 0.491 4.676 4.170 0.024 0.000 0.292 65 I C 0.152 176.290 176.117 0.036 0.000 1.001 65 I CA -0.571 60.744 61.300 0.025 0.000 1.119 65 I CB 1.881 39.882 38.000 0.002 0.000 1.289 65 I HN 0.548 nan 8.210 nan 0.000 0.438 66 A N 6.794 129.642 122.820 0.047 0.000 2.271 66 A HA 0.708 5.042 4.320 0.024 0.000 0.317 66 A C -0.652 176.959 177.584 0.044 0.000 1.245 66 A CA -0.480 51.593 52.037 0.060 0.000 0.857 66 A CB 0.906 19.956 19.000 0.083 0.000 1.175 66 A HN 0.417 nan 8.150 nan 0.000 0.512 67 V N 4.147 124.080 119.914 0.032 0.000 2.398 67 V HA 0.458 4.592 4.120 0.024 0.000 0.286 67 V C -0.486 175.647 176.094 0.065 0.000 1.026 67 V CA -0.339 61.975 62.300 0.022 0.000 0.868 67 V CB 1.092 32.894 31.823 -0.034 0.000 0.982 67 V HN 0.788 nan 8.190 nan 0.000 0.443 68 L N 2.746 124.016 121.223 0.079 0.000 2.303 68 L HA 0.874 5.228 4.340 0.024 0.000 0.266 68 L C 1.124 178.060 176.870 0.110 0.000 1.011 68 L CA 0.644 55.552 54.840 0.114 0.000 0.818 68 L CB 1.412 43.536 42.059 0.108 0.000 1.326 68 L HN 0.825 nan 8.230 nan 0.000 0.435 69 G N -0.265 108.615 108.800 0.133 0.000 2.155 69 G HA2 -0.212 3.762 3.960 0.024 0.000 0.257 69 G HA3 -0.212 3.762 3.960 0.024 0.000 0.257 69 G C 0.391 175.389 174.900 0.162 0.000 0.983 69 G CA -0.028 45.153 45.100 0.134 0.000 0.676 69 G HN 0.455 nan 8.290 nan 0.000 0.528 70 E N -1.087 119.240 120.200 0.211 0.000 2.371 70 E HA 0.552 4.916 4.350 0.024 0.000 0.257 70 E C 0.855 177.729 176.600 0.457 0.000 1.134 70 E CA 0.146 56.697 56.400 0.252 0.000 0.919 70 E CB 1.258 31.027 29.700 0.115 0.000 1.025 70 E HN 0.581 nan 8.360 nan 0.000 0.438 71 H N -0.238 119.025 119.070 0.323 0.000 1.764 71 H HA 0.111 4.677 4.556 0.018 0.000 0.140 71 H C -0.914 174.629 175.328 0.359 0.000 1.105 71 H CA 0.011 56.251 56.048 0.320 0.000 1.101 71 H CB 0.458 30.309 29.762 0.149 0.000 0.739 71 H HN 0.365 nan 8.280 nan 0.000 0.284 72 D N 1.672 122.132 120.400 0.099 0.000 2.441 72 D HA 0.144 4.798 4.640 0.024 0.000 0.231 72 D C 1.002 177.269 176.300 -0.056 0.000 1.073 72 D CA -0.258 53.738 54.000 -0.008 0.000 0.850 72 D CB 1.133 41.965 40.800 0.054 0.000 1.062 72 D HN 0.493 nan 8.370 nan 0.000 0.524 73 L N 2.593 123.750 121.223 -0.111 0.000 2.447 73 L HA -0.167 4.188 4.340 0.024 0.000 0.225 73 L C 2.096 178.843 176.870 -0.205 0.000 1.148 73 L CA 0.966 55.672 54.840 -0.223 0.000 0.808 73 L CB -0.496 41.408 42.059 -0.258 0.000 0.928 73 L HN 0.318 nan 8.230 nan 0.000 0.448 74 S N -2.460 113.154 115.700 -0.143 0.000 2.556 74 S HA 0.096 4.581 4.470 0.024 0.000 0.216 74 S C 0.550 175.057 174.600 -0.154 0.000 0.970 74 S CA -0.398 57.722 58.200 -0.135 0.000 0.912 74 S CB 0.362 63.519 63.200 -0.072 0.000 0.790 74 S HN 0.478 nan 8.310 nan 0.000 0.504 75 E N -0.040 120.059 120.200 -0.169 0.000 2.355 75 E HA 0.399 4.764 4.350 0.024 0.000 0.261 75 E C -1.482 174.983 176.600 -0.224 0.000 0.943 75 E CA -0.851 55.472 56.400 -0.129 0.000 0.806 75 E CB 1.139 30.828 29.700 -0.018 0.000 1.286 75 E HN 0.324 nan 8.360 nan 0.000 0.424 76 H N 1.410 120.478 119.070 -0.003 0.000 3.013 76 H HA 0.241 4.793 4.556 -0.007 0.000 0.326 76 H C -1.362 173.957 175.328 -0.017 0.000 0.973 76 H CA -0.735 55.305 56.048 -0.013 0.000 1.369 76 H CB 0.977 30.727 29.762 -0.020 0.000 1.598 76 H HN 0.555 nan 8.280 nan 0.000 0.518 77 D N 0.036 120.504 120.400 0.114 0.000 2.553 77 D HA 0.303 4.958 4.640 0.024 0.000 0.249 77 D C 1.348 177.648 176.300 0.001 0.000 1.062 77 D CA -0.897 53.121 54.000 0.030 0.000 1.085 77 D CB 0.535 41.326 40.800 -0.014 0.000 1.350 77 D HN 0.375 nan 8.370 nan 0.000 0.575 78 G N -1.110 107.666 108.800 -0.041 0.000 2.956 78 G HA2 -0.047 3.928 3.960 0.024 0.000 0.207 78 G HA3 -0.047 3.928 3.960 0.024 0.000 0.207 78 G C 0.264 175.123 174.900 -0.069 0.000 1.162 78 G CA -0.007 45.063 45.100 -0.050 0.000 0.796 78 G HN 0.436 nan 8.290 nan 0.000 0.527 79 D N 0.409 120.750 120.400 -0.098 0.000 2.348 79 D HA 0.024 4.678 4.640 0.024 0.000 0.211 79 D C 0.699 176.990 176.300 -0.015 0.000 0.998 79 D CA 0.209 54.141 54.000 -0.112 0.000 0.873 79 D CB 0.469 41.103 40.800 -0.276 0.000 0.925 79 D HN 0.417 nan 8.370 nan 0.000 0.524 80 E N 1.280 121.485 120.200 0.008 0.000 2.316 80 E HA 0.196 4.560 4.350 0.024 0.000 0.275 80 E C 0.002 176.614 176.600 0.019 0.000 1.029 80 E CA 0.228 56.649 56.400 0.036 0.000 0.871 80 E CB 0.836 30.576 29.700 0.065 0.000 1.022 80 E HN 0.074 nan 8.360 nan 0.000 0.418 81 Q N 1.528 121.345 119.800 0.028 0.000 2.323 81 Q HA 0.431 4.785 4.340 0.024 0.000 0.271 81 Q C -1.127 174.886 176.000 0.022 0.000 1.048 81 Q CA -0.617 55.198 55.803 0.020 0.000 0.792 81 Q CB 2.435 31.190 28.738 0.028 0.000 1.280 81 Q HN 0.362 nan 8.270 nan 0.000 0.441 82 S N 1.726 117.433 115.700 0.012 0.000 2.532 82 S HA 0.698 5.183 4.470 0.024 0.000 0.301 82 S C -0.790 173.822 174.600 0.020 0.000 1.083 82 S CA -0.832 57.376 58.200 0.013 0.000 1.025 82 S CB 1.145 64.346 63.200 0.001 0.000 1.056 82 S HN 0.361 nan 8.310 nan 0.000 0.494 83 R N 1.346 121.862 120.500 0.028 0.000 2.643 83 R HA 0.382 4.737 4.340 0.024 0.000 0.269 83 R C -1.051 175.275 176.300 0.043 0.000 1.037 83 R CA -0.739 55.384 56.100 0.039 0.000 0.894 83 R CB 1.525 31.845 30.300 0.033 0.000 1.238 83 R HN 0.617 nan 8.270 nan 0.000 0.459 84 R N 0.591 121.124 120.500 0.055 0.000 2.441 84 R HA 0.343 4.697 4.340 0.024 0.000 0.284 84 R C -0.037 176.295 176.300 0.053 0.000 1.070 84 R CA -0.618 55.504 56.100 0.036 0.000 1.047 84 R CB 0.827 31.121 30.300 -0.009 0.000 1.016 84 R HN 0.183 nan 8.270 nan 0.000 0.477 85 V N 2.956 122.901 119.914 0.052 0.000 2.427 85 V HA 0.071 4.205 4.120 0.024 0.000 0.268 85 V C 1.051 177.173 176.094 0.046 0.000 1.046 85 V CA 0.298 62.632 62.300 0.056 0.000 0.970 85 V CB 0.940 32.815 31.823 0.087 0.000 1.001 85 V HN 1.007 nan 8.190 nan 0.000 0.476 86 A N 4.274 127.111 122.820 0.029 0.000 2.132 86 A HA 0.167 4.501 4.320 0.024 0.000 0.213 86 A C 0.811 178.400 177.584 0.008 0.000 1.154 86 A CA 0.535 52.587 52.037 0.024 0.000 0.753 86 A CB 0.097 19.124 19.000 0.044 0.000 0.826 86 A HN 0.793 nan 8.150 nan 0.000 0.469 87 Q N -1.012 118.789 119.800 0.003 0.000 2.468 87 Q HA 0.462 4.817 4.340 0.024 0.000 0.263 87 Q C -2.347 173.654 176.000 0.002 0.000 0.979 87 Q CA -0.403 55.401 55.803 0.002 0.000 0.932 87 Q CB 1.986 30.731 28.738 0.012 0.000 1.462 87 Q HN 0.025 nan 8.270 nan 0.000 0.403 88 V N 5.495 125.374 119.914 -0.060 0.000 2.350 88 V HA 0.479 4.614 4.120 0.024 0.000 0.285 88 V C -0.345 175.685 176.094 -0.107 0.000 1.014 88 V CA -0.397 61.806 62.300 -0.163 0.000 0.831 88 V CB 1.302 32.881 31.823 -0.406 0.000 1.000 88 V HN 0.645 nan 8.190 nan 0.000 0.433 89 I N 6.454 127.017 120.570 -0.013 0.000 2.330 89 I HA 0.500 4.684 4.170 0.024 0.000 0.289 89 I C -0.411 175.806 176.117 0.166 0.000 1.001 89 I CA -0.199 61.122 61.300 0.034 0.000 1.193 89 I CB 1.268 39.246 38.000 -0.037 0.000 1.345 89 I HN 0.406 nan 8.210 nan 0.000 0.461 90 I N 7.813 128.497 120.570 0.190 0.000 2.530 90 I HA 0.400 4.584 4.170 0.024 0.000 0.297 90 I C -2.357 173.943 176.117 0.305 0.000 1.011 90 I CA -2.313 59.112 61.300 0.207 0.000 1.107 90 I CB 2.434 40.487 38.000 0.089 0.000 1.285 90 I HN 0.214 nan 8.210 nan 0.000 0.436 91 P HA 0.099 nan 4.420 nan 0.000 0.268 91 P C 0.226 177.574 177.300 0.080 0.000 1.205 91 P CA 0.096 63.168 63.100 -0.047 0.000 0.771 91 P CB 0.680 31.928 31.700 -0.752 0.000 0.858 92 S N 1.182 116.961 115.700 0.133 0.000 2.382 92 S HA -0.141 4.344 4.470 0.024 0.000 0.228 92 S C 1.681 176.316 174.600 0.057 0.000 1.027 92 S CA 1.989 60.251 58.200 0.104 0.000 0.991 92 S CB -1.108 62.156 63.200 0.106 0.000 0.823 92 S HN 0.712 nan 8.310 nan 0.000 0.469 93 T N -1.181 113.366 114.554 -0.012 0.000 3.163 93 T HA -0.017 4.348 4.350 0.024 0.000 0.260 93 T C 0.295 175.036 174.700 0.069 0.000 1.156 93 T CA 0.084 62.168 62.100 -0.028 0.000 1.072 93 T CB -0.608 68.149 68.868 -0.185 0.000 0.937 93 T HN 0.378 nan 8.240 nan 0.000 0.528 94 Y N 1.542 121.827 120.300 -0.026 0.000 2.304 94 Y HA 0.514 5.079 4.550 0.024 0.000 0.328 94 Y C -0.760 175.160 175.900 0.034 0.000 1.123 94 Y CA -1.504 56.612 58.100 0.026 0.000 1.218 94 Y CB 1.043 39.504 38.460 0.003 0.000 1.207 94 Y HN -0.064 nan 8.280 nan 0.000 0.495 95 V N 8.873 128.216 119.914 -0.950 0.000 2.384 95 V HA 0.347 4.481 4.120 0.024 0.000 0.287 95 V C -2.246 173.280 176.094 -0.947 0.000 1.020 95 V CA -2.298 59.590 62.300 -0.687 0.000 0.850 95 V CB 1.366 32.977 31.823 -0.353 0.000 0.987 95 V HN 0.756 nan 8.190 nan 0.000 0.436 96 P HA 0.206 nan 4.420 nan 0.000 0.266 96 P C 1.014 178.249 177.300 -0.109 0.000 1.195 96 P CA 1.380 64.426 63.100 -0.091 0.000 0.768 96 P CB 0.654 32.406 31.700 0.087 0.000 0.838 97 G N 1.034 109.831 108.800 -0.005 0.000 2.199 97 G HA2 -0.235 3.739 3.960 0.024 0.000 0.254 97 G HA3 -0.235 3.739 3.960 0.024 0.000 0.254 97 G C 0.493 175.320 174.900 -0.121 0.000 0.982 97 G CA 0.618 45.692 45.100 -0.043 0.000 0.632 97 G HN 0.806 nan 8.290 nan 0.000 0.529 98 T N -3.489 110.950 114.554 -0.191 0.000 2.855 98 T HA 0.704 5.069 4.350 0.024 0.000 0.275 98 T C 1.404 175.963 174.700 -0.234 0.000 1.022 98 T CA 1.333 63.284 62.100 -0.248 0.000 0.977 98 T CB 1.418 70.118 68.868 -0.281 0.000 1.559 98 T HN 0.903 nan 8.240 nan 0.000 0.600 99 T N -3.358 111.008 114.554 -0.313 0.000 2.966 99 T HA 0.290 4.655 4.350 0.024 0.000 0.254 99 T C 0.574 175.203 174.700 -0.118 0.000 0.961 99 T CA -0.363 61.519 62.100 -0.363 0.000 0.915 99 T CB -0.659 67.560 68.868 -1.081 0.000 1.186 99 T HN 0.608 nan 8.240 nan 0.000 0.505 100 N N 1.459 120.093 118.700 -0.111 0.000 2.530 100 N HA 0.045 4.800 4.740 0.024 0.000 0.273 100 N C -0.559 174.937 175.510 -0.023 0.000 1.173 100 N CA -0.308 52.663 53.050 -0.132 0.000 0.967 100 N CB 0.103 38.437 38.487 -0.255 0.000 1.109 100 N HN 0.303 nan 8.380 nan 0.000 0.453 101 H N 0.308 119.404 119.070 0.043 0.000 2.826 101 H HA -0.167 4.403 4.556 0.024 0.000 0.306 101 H C -0.879 174.362 175.328 -0.145 0.000 1.235 101 H CA 0.412 56.372 56.048 -0.146 0.000 1.150 101 H CB -1.476 28.136 29.762 -0.249 0.000 1.409 101 H HN 0.626 nan 8.280 nan 0.000 0.420 102 D N 1.094 121.503 120.400 0.014 0.000 2.551 102 D HA 0.421 5.076 4.640 0.024 0.000 0.223 102 D C 0.358 176.572 176.300 -0.143 0.000 1.144 102 D CA 0.021 53.997 54.000 -0.040 0.000 1.025 102 D CB -0.415 40.473 40.800 0.145 0.000 1.085 102 D HN 0.530 nan 8.370 nan 0.000 0.506 103 I N 0.726 121.119 120.570 -0.296 0.000 2.841 103 I HA 0.653 4.837 4.170 0.024 0.000 0.298 103 I C -1.925 174.117 176.117 -0.126 0.000 1.304 103 I CA -0.672 60.481 61.300 -0.244 0.000 1.019 103 I CB 1.880 39.566 38.000 -0.524 0.000 1.282 103 I HN 0.223 nan 8.210 nan 0.000 0.432 104 A N 6.006 128.861 122.820 0.057 0.000 2.520 104 A HA 0.740 5.074 4.320 0.024 0.000 0.298 104 A C -2.223 175.481 177.584 0.201 0.000 1.051 104 A CA -0.453 51.683 52.037 0.164 0.000 0.690 104 A CB 1.798 20.958 19.000 0.266 0.000 1.281 104 A HN 0.616 nan 8.150 nan 0.000 0.402 105 L N 2.660 123.998 121.223 0.191 0.000 2.318 105 L HA 0.695 5.050 4.340 0.024 0.000 0.277 105 L C -1.650 175.364 176.870 0.241 0.000 1.008 105 L CA -0.495 54.458 54.840 0.189 0.000 0.846 105 L CB 0.806 42.887 42.059 0.037 0.000 1.220 105 L HN 0.524 nan 8.230 nan 0.000 0.423 106 L N 5.254 126.645 121.223 0.280 0.000 2.264 106 L HA 0.513 4.867 4.340 0.024 0.000 0.289 106 L C 0.297 177.288 176.870 0.201 0.000 1.044 106 L CA 0.008 54.975 54.840 0.212 0.000 0.807 106 L CB 1.143 43.306 42.059 0.172 0.000 1.192 106 L HN 0.554 nan 8.230 nan 0.000 0.425 107 R N 4.212 124.721 120.500 0.014 0.000 2.221 107 R HA 0.455 4.809 4.340 0.024 0.000 0.327 107 R C -0.886 175.254 176.300 -0.267 0.000 1.033 107 R CA -0.575 55.246 56.100 -0.465 0.000 0.887 107 R CB 0.476 30.409 30.300 -0.613 0.000 1.057 107 R HN 0.600 nan 8.270 nan 0.000 0.455 108 L N 4.358 125.409 121.223 -0.286 0.000 2.397 108 L HA 0.072 4.426 4.340 0.024 0.000 0.271 108 L C 1.980 178.775 176.870 -0.125 0.000 1.148 108 L CA -0.247 54.516 54.840 -0.130 0.000 0.825 108 L CB 1.048 43.048 42.059 -0.098 0.000 1.117 108 L HN 0.759 nan 8.230 nan 0.000 0.456 109 H N 1.716 120.719 119.070 -0.112 0.000 2.421 109 H HA -0.080 4.490 4.556 0.023 0.000 0.298 109 H C 0.167 175.439 175.328 -0.093 0.000 1.087 109 H CA 1.082 57.073 56.048 -0.096 0.000 1.330 109 H CB 0.671 30.400 29.762 -0.056 0.000 1.388 109 H HN 0.557 nan 8.280 nan 0.000 0.526 110 Q N 0.661 120.333 119.800 -0.213 0.000 2.331 110 Q HA 0.344 4.699 4.340 0.024 0.000 0.272 110 Q C -2.575 173.346 176.000 -0.132 0.000 1.062 110 Q CA -2.423 53.239 55.803 -0.235 0.000 0.806 110 Q CB 2.567 31.203 28.738 -0.170 0.000 1.312 110 Q HN 0.114 nan 8.270 nan 0.000 0.431 111 P HA 0.021 nan 4.420 nan 0.000 0.269 111 P C -0.486 176.792 177.300 -0.037 0.000 1.217 111 P CA -0.172 62.882 63.100 -0.078 0.000 0.783 111 P CB 0.508 32.170 31.700 -0.063 0.000 0.898 112 V N -0.663 119.245 119.914 -0.009 0.000 2.834 112 V HA 0.451 4.586 4.120 0.024 0.000 0.313 112 V C -0.013 176.094 176.094 0.021 0.000 1.060 112 V CA -0.882 61.426 62.300 0.013 0.000 0.989 112 V CB 1.445 33.290 31.823 0.036 0.000 1.041 112 V HN 0.245 nan 8.190 nan 0.000 0.459 113 V N 3.992 123.921 119.914 0.025 0.000 2.432 113 V HA 0.327 4.461 4.120 0.024 0.000 0.275 113 V C 0.325 176.445 176.094 0.043 0.000 1.043 113 V CA -0.448 61.869 62.300 0.028 0.000 0.925 113 V CB 0.952 32.787 31.823 0.021 0.000 0.985 113 V HN 0.738 nan 8.190 nan 0.000 0.466 114 L N 6.034 127.284 121.223 0.046 0.000 2.319 114 L HA 0.515 4.870 4.340 0.024 0.000 0.280 114 L C 0.678 177.580 176.870 0.053 0.000 1.099 114 L CA 0.225 55.100 54.840 0.057 0.000 0.828 114 L CB 1.055 43.150 42.059 0.060 0.000 1.150 114 L HN 0.949 nan 8.230 nan 0.000 0.442 115 T N -2.532 112.059 114.554 0.061 0.000 2.669 115 T HA 0.256 4.620 4.350 0.024 0.000 0.283 115 T C 0.445 175.183 174.700 0.064 0.000 1.019 115 T CA -0.717 61.424 62.100 0.068 0.000 1.039 115 T CB 1.469 70.389 68.868 0.087 0.000 1.374 115 T HN 0.386 nan 8.240 nan 0.000 0.523 116 D N -0.186 120.265 120.400 0.086 0.000 2.264 116 D HA 0.005 4.660 4.640 0.024 0.000 0.208 116 D C 1.316 177.523 176.300 -0.155 0.000 0.966 116 D CA 1.386 55.377 54.000 -0.016 0.000 0.864 116 D CB -0.150 40.639 40.800 -0.018 0.000 0.933 116 D HN 0.630 nan 8.370 nan 0.000 0.499 117 H N -1.379 117.663 119.070 -0.047 0.000 2.622 117 H HA 0.282 4.856 4.556 0.029 0.000 0.269 117 H C -0.204 175.094 175.328 -0.050 0.000 0.977 117 H CA 0.026 56.036 56.048 -0.064 0.000 1.179 117 H CB 0.950 30.685 29.762 -0.044 0.000 1.458 117 H HN -0.170 nan 8.280 nan 0.000 0.531 118 V N 1.734 121.694 119.914 0.076 0.000 2.419 118 V HA 0.386 4.520 4.120 0.024 0.000 0.287 118 V C -0.909 175.229 176.094 0.073 0.000 1.017 118 V CA -0.681 61.661 62.300 0.070 0.000 0.844 118 V CB 1.781 33.656 31.823 0.087 0.000 1.011 118 V HN -0.074 nan 8.190 nan 0.000 0.429 119 V N 6.364 126.333 119.914 0.092 0.000 2.971 119 V HA 0.606 4.740 4.120 0.024 0.000 0.309 119 V C -2.540 173.735 176.094 0.301 0.000 1.130 119 V CA -1.785 60.611 62.300 0.160 0.000 0.964 119 V CB 3.079 34.984 31.823 0.137 0.000 1.029 119 V HN 0.629 nan 8.190 nan 0.000 0.427 120 P HA 0.370 nan 4.420 nan 0.000 0.281 120 P C -1.074 176.367 177.300 0.235 0.000 1.249 120 P CA -0.426 62.834 63.100 0.267 0.000 0.810 120 P CB 1.875 33.681 31.700 0.175 0.000 1.008 121 L N 2.999 124.240 121.223 0.030 0.000 2.334 121 L HA 0.285 4.639 4.340 0.024 0.000 0.277 121 L C -0.376 176.394 176.870 -0.167 0.000 1.075 121 L CA -0.437 54.152 54.840 -0.418 0.000 0.804 121 L CB 0.409 41.981 42.059 -0.812 0.000 1.174 121 L HN 0.435 nan 8.230 nan 0.000 0.438 122 C N 4.941 124.125 119.300 -0.194 0.000 2.632 122 C HA 0.293 4.767 4.460 0.024 0.000 0.415 122 C C 0.299 175.355 174.990 0.109 0.000 1.332 122 C CA -0.749 58.241 59.018 -0.048 0.000 1.874 122 C CB -0.339 27.296 27.740 -0.176 0.000 2.596 122 C HN 0.659 nan 8.230 nan 0.000 0.590 123 L N 8.059 129.373 121.223 0.152 0.000 2.260 123 L HA 0.495 4.850 4.340 0.024 0.000 0.289 123 L C -1.480 175.543 176.870 0.255 0.000 1.057 123 L CA -0.950 54.002 54.840 0.187 0.000 0.811 123 L CB 0.468 42.609 42.059 0.136 0.000 1.184 123 L HN 0.550 nan 8.230 nan 0.000 0.429 124 P HA 0.244 nan 4.420 nan 0.000 0.284 124 P C -1.107 176.309 177.300 0.195 0.000 1.292 124 P CA -0.630 62.654 63.100 0.307 0.000 0.800 124 P CB 0.843 32.732 31.700 0.315 0.000 1.188 125 E N -0.192 120.112 120.200 0.173 0.000 2.331 125 E HA 0.118 4.483 4.350 0.024 0.000 0.272 125 E C 1.299 177.966 176.600 0.111 0.000 1.036 125 E CA -0.388 56.083 56.400 0.118 0.000 0.864 125 E CB 1.143 30.891 29.700 0.080 0.000 1.035 125 E HN 0.370 nan 8.360 nan 0.000 0.408 126 R N 1.485 122.032 120.500 0.079 0.000 2.143 126 R HA -0.259 4.095 4.340 0.024 0.000 0.239 126 R C 2.198 178.505 176.300 0.012 0.000 1.126 126 R CA 2.929 59.057 56.100 0.047 0.000 0.927 126 R CB -0.632 29.695 30.300 0.045 0.000 0.860 126 R HN 0.764 nan 8.270 nan 0.000 0.433 127 T N -1.430 113.136 114.554 0.020 0.000 2.788 127 T HA -0.165 4.199 4.350 0.024 0.000 0.268 127 T C 0.924 175.621 174.700 -0.006 0.000 1.044 127 T CA 0.542 62.639 62.100 -0.005 0.000 1.139 127 T CB -0.542 68.328 68.868 0.004 0.000 0.867 127 T HN 0.245 nan 8.240 nan 0.000 0.454 128 F N 3.278 123.151 119.950 -0.129 0.000 2.602 128 F HA 0.429 4.970 4.527 0.023 0.000 0.367 128 F C -0.038 175.609 175.800 -0.255 0.000 1.126 128 F CA -0.626 57.253 58.000 -0.202 0.000 1.321 128 F CB 0.096 38.960 39.000 -0.226 0.000 1.094 128 F HN 0.144 nan 8.300 nan 0.000 0.594 135 F N 1.405 121.358 119.950 0.005 0.000 2.399 135 F HA 0.738 5.279 4.527 0.024 0.000 0.334 135 F C -0.083 175.730 175.800 0.021 0.000 1.097 135 F CA -0.038 57.979 58.000 0.028 0.000 1.076 135 F CB 2.198 41.235 39.000 0.062 0.000 1.162 135 F HN -0.020 nan 8.300 nan 0.000 0.495 136 S N 2.364 118.170 115.700 0.178 0.000 2.564 136 S HA 0.621 5.106 4.470 0.024 0.000 0.274 136 S C -1.093 173.514 174.600 0.011 0.000 1.124 136 S CA -0.808 57.399 58.200 0.010 0.000 0.869 136 S CB 1.650 64.595 63.200 -0.425 0.000 1.105 136 S HN 0.384 nan 8.310 nan 0.000 0.472 137 L N 2.656 123.939 121.223 0.100 0.000 2.275 137 L HA 0.615 4.970 4.340 0.024 0.000 0.288 137 L C -0.207 176.664 176.870 0.001 0.000 1.046 137 L CA -0.794 54.097 54.840 0.085 0.000 0.805 137 L CB 1.073 43.204 42.059 0.121 0.000 1.193 137 L HN 0.484 nan 8.230 nan 0.000 0.426 138 V N 0.547 120.484 119.914 0.038 0.000 2.667 138 V HA 0.936 5.071 4.120 0.024 0.000 0.308 138 V C -0.046 176.096 176.094 0.080 0.000 1.048 138 V CA -0.417 61.940 62.300 0.094 0.000 0.928 138 V CB 1.623 33.557 31.823 0.185 0.000 1.004 138 V HN 0.856 nan 8.190 nan 0.000 0.444 139 S N 1.108 116.852 115.700 0.074 0.000 2.596 139 S HA 1.041 5.525 4.470 0.024 0.000 0.270 139 S C -0.235 174.326 174.600 -0.065 0.000 1.155 139 S CA -0.165 58.017 58.200 -0.029 0.000 0.827 139 S CB 1.501 64.647 63.200 -0.090 0.000 1.130 139 S HN 2.488 nan 8.310 nan 0.000 0.467 140 G N -0.512 108.156 108.800 -0.220 0.000 2.320 140 G HA2 0.350 4.324 3.960 0.024 0.000 0.297 140 G HA3 0.350 4.324 3.960 0.024 0.000 0.297 140 G C -1.436 173.274 174.900 -0.317 0.000 1.344 140 G CA -0.784 44.172 45.100 -0.240 0.000 0.851 140 G HN 0.657 nan 8.290 nan 0.000 0.567 141 W N 1.473 122.777 121.300 0.006 0.000 3.194 141 W HA 0.394 5.069 4.660 0.024 0.000 0.408 141 W C 1.122 177.636 176.519 -0.008 0.000 1.072 141 W CA -0.051 57.285 57.345 -0.015 0.000 1.953 141 W CB 0.585 30.029 29.460 -0.027 0.000 1.091 141 W HN 0.826 nan 8.180 nan 0.000 0.699 142 G N 1.174 110.064 108.800 0.151 0.000 2.525 142 G HA2 0.132 4.106 3.960 0.024 0.000 0.276 142 G HA3 0.132 4.106 3.960 0.024 0.000 0.276 142 G C -0.260 174.684 174.900 0.074 0.000 1.388 142 G CA -0.354 44.809 45.100 0.106 0.000 1.050 142 G HN -0.004 nan 8.290 nan 0.000 0.520 143 Q N -0.782 119.051 119.800 0.055 0.000 2.337 143 Q HA 0.292 4.647 4.340 0.024 0.000 0.270 143 Q C 1.279 177.297 176.000 0.030 0.000 1.002 143 Q CA 0.038 55.864 55.803 0.038 0.000 0.888 143 Q CB 1.274 30.030 28.738 0.030 0.000 1.222 143 Q HN 0.384 nan 8.270 nan 0.000 0.400 144 L N 1.331 122.567 121.223 0.022 0.000 2.418 144 L HA 0.162 4.516 4.340 0.024 0.000 0.218 144 L C 0.131 177.007 176.870 0.011 0.000 1.125 144 L CA 0.496 55.345 54.840 0.014 0.000 0.835 144 L CB -0.005 42.059 42.059 0.009 0.000 0.953 144 L HN 0.441 nan 8.230 nan 0.000 0.454 145 L N -1.543 119.687 121.223 0.012 0.000 2.415 145 L HA 0.324 4.679 4.340 0.024 0.000 0.256 145 L C -0.971 175.904 176.870 0.009 0.000 1.010 145 L CA -0.986 53.859 54.840 0.008 0.000 0.826 145 L CB 2.219 44.281 42.059 0.004 0.000 1.405 145 L HN -0.272 nan 8.230 nan 0.000 0.410 146 D N 2.075 122.478 120.400 0.005 0.000 2.363 146 D HA 0.349 5.004 4.640 0.024 0.000 0.263 146 D C -0.101 176.201 176.300 0.003 0.000 1.258 146 D CA 0.737 54.739 54.000 0.004 0.000 0.907 146 D CB 0.261 41.059 40.800 -0.002 0.000 1.107 146 D HN 0.458 nan 8.370 nan 0.000 0.495 150 A N -0.419 122.407 122.820 0.010 0.000 2.313 150 A HA 0.753 5.088 4.320 0.024 0.000 0.261 150 A C 1.106 178.703 177.584 0.022 0.000 1.090 150 A CA 0.775 52.820 52.037 0.013 0.000 0.807 150 A CB -0.011 18.994 19.000 0.008 0.000 1.055 150 A HN 2.011 nan 8.150 nan 0.000 0.492 151 T N -1.013 113.558 114.554 0.029 0.000 2.849 151 T HA 0.610 4.975 4.350 0.024 0.000 0.284 151 T C 0.305 175.042 174.700 0.062 0.000 1.004 151 T CA -0.093 62.039 62.100 0.052 0.000 1.021 151 T CB 0.929 69.835 68.868 0.064 0.000 1.013 151 T HN 1.460 nan 8.240 nan 0.000 0.527 152 A N 1.188 124.065 122.820 0.096 0.000 2.371 152 A HA 0.566 4.900 4.320 0.024 0.000 0.257 152 A C 1.177 178.861 177.584 0.167 0.000 1.089 152 A CA -0.803 51.294 52.037 0.101 0.000 0.794 152 A CB -0.080 18.961 19.000 0.070 0.000 1.029 152 A HN 0.952 nan 8.150 nan 0.000 0.488 153 L N 0.254 121.541 121.223 0.107 0.000 2.298 153 L HA 0.114 4.468 4.340 0.024 0.000 0.209 153 L C 0.740 177.700 176.870 0.149 0.000 1.084 153 L CA 0.832 55.725 54.840 0.088 0.000 0.816 153 L CB -0.004 42.066 42.059 0.018 0.000 0.967 153 L HN 0.745 nan 8.230 nan 0.000 0.460 154 E N 0.489 120.737 120.200 0.080 0.000 2.195 154 E HA 0.284 4.649 4.350 0.024 0.000 0.271 154 E C -1.010 175.495 176.600 -0.158 0.000 0.923 154 E CA -0.982 55.381 56.400 -0.062 0.000 0.790 154 E CB 2.505 32.095 29.700 -0.184 0.000 1.155 154 E HN -0.126 nan 8.360 nan 0.000 0.402 155 L N 3.419 124.410 121.223 -0.387 0.000 2.540 155 L HA 0.021 4.375 4.340 0.024 0.000 0.276 155 L C -0.839 175.763 176.870 -0.447 0.000 1.212 155 L CA 0.924 55.248 54.840 -0.860 0.000 0.893 155 L CB 0.085 41.634 42.059 -0.851 0.000 1.138 155 L HN 0.498 nan 8.230 nan 0.000 0.491 156 M N 5.743 125.104 119.600 -0.399 0.000 2.578 156 M HA 0.522 5.016 4.480 0.024 0.000 0.321 156 M C -0.668 175.525 176.300 -0.179 0.000 1.182 156 M CA -0.611 54.564 55.300 -0.209 0.000 0.965 156 M CB 1.472 33.996 32.600 -0.128 0.000 1.694 156 M HN 0.440 nan 8.290 nan 0.000 0.461 157 V N 3.444 123.294 119.914 -0.106 0.000 2.876 157 V HA 0.819 4.954 4.120 0.024 0.000 0.312 157 V C -2.074 174.016 176.094 -0.008 0.000 1.085 157 V CA -0.792 61.469 62.300 -0.066 0.000 0.945 157 V CB 2.724 34.495 31.823 -0.088 0.000 1.017 157 V HN 0.801 nan 8.190 nan 0.000 0.428 158 L N 5.093 126.339 121.223 0.039 0.000 2.464 158 L HA 0.567 4.922 4.340 0.024 0.000 0.266 158 L C -0.647 176.306 176.870 0.140 0.000 0.965 158 L CA -0.077 54.817 54.840 0.090 0.000 0.833 158 L CB 2.091 44.221 42.059 0.119 0.000 1.296 158 L HN 0.788 nan 8.230 nan 0.000 0.405 159 N N 3.406 122.208 118.700 0.170 0.000 2.422 159 N HA 0.578 5.332 4.740 0.024 0.000 0.264 159 N C -1.107 174.657 175.510 0.422 0.000 1.063 159 N CA -0.417 52.780 53.050 0.246 0.000 0.959 159 N CB 1.089 39.659 38.487 0.138 0.000 1.087 159 N HN 0.546 nan 8.380 nan 0.000 0.483 160 V N 2.247 122.402 119.914 0.402 0.000 2.656 160 V HA 0.695 4.830 4.120 0.024 0.000 0.307 160 V C -2.675 173.491 176.094 0.120 0.000 1.051 160 V CA -2.282 60.221 62.300 0.338 0.000 0.893 160 V CB 1.917 33.895 31.823 0.258 0.000 0.999 160 V HN 0.515 nan 8.190 nan 0.000 0.426 161 P HA 0.378 nan 4.420 nan 0.000 0.285 161 P C -0.886 176.255 177.300 -0.265 0.000 1.259 161 P CA -0.401 62.353 63.100 -0.577 0.000 0.794 161 P CB 1.454 32.697 31.700 -0.761 0.000 0.940 162 R N 2.681 123.041 120.500 -0.233 0.000 2.457 162 R HA 0.558 4.912 4.340 0.024 0.000 0.284 162 R C -0.857 175.326 176.300 -0.196 0.000 1.024 162 R CA -0.519 55.510 56.100 -0.118 0.000 1.025 162 R CB 0.308 30.524 30.300 -0.139 0.000 1.063 162 R HN 0.356 nan 8.270 nan 0.000 0.493 163 L N 3.588 124.708 121.223 -0.172 0.000 2.401 163 L HA 0.459 4.813 4.340 0.024 0.000 0.266 163 L C -0.172 176.597 176.870 -0.168 0.000 0.991 163 L CA -0.510 54.189 54.840 -0.234 0.000 0.818 163 L CB 1.931 43.746 42.059 -0.406 0.000 1.321 163 L HN 0.631 nan 8.230 nan 0.000 0.413 164 M N 0.776 120.277 119.600 -0.164 0.000 2.242 164 M HA 0.142 4.636 4.480 0.024 0.000 0.344 164 M C 1.225 177.457 176.300 -0.113 0.000 1.140 164 M CA -0.082 55.142 55.300 -0.127 0.000 1.160 164 M CB 1.098 33.625 32.600 -0.122 0.000 1.491 164 M HN 0.783 nan 8.290 nan 0.000 0.459 165 T N 0.298 114.809 114.554 -0.072 0.000 2.721 165 T HA -0.259 4.105 4.350 0.024 0.000 0.268 165 T C 1.563 176.223 174.700 -0.068 0.000 1.038 165 T CA 1.783 63.848 62.100 -0.059 0.000 1.145 165 T CB -0.231 68.623 68.868 -0.024 0.000 0.858 165 T HN 0.722 nan 8.240 nan 0.000 0.459 166 Q N 0.641 120.401 119.800 -0.066 0.000 2.061 166 Q HA -0.201 4.153 4.340 0.024 0.000 0.204 166 Q C 1.865 177.822 176.000 -0.071 0.000 0.984 166 Q CA 1.783 57.551 55.803 -0.057 0.000 0.846 166 Q CB -0.117 28.589 28.738 -0.054 0.000 0.902 166 Q HN 0.434 nan 8.270 nan 0.000 0.421 167 D N -0.147 120.193 120.400 -0.100 0.000 2.144 167 D HA -0.149 4.505 4.640 0.024 0.000 0.200 167 D C 1.979 178.179 176.300 -0.167 0.000 0.978 167 D CA 0.971 54.898 54.000 -0.122 0.000 0.833 167 D CB -0.421 40.289 40.800 -0.151 0.000 0.961 167 D HN 0.348 nan 8.370 nan 0.000 0.470 168 c N 0.893 119.363 118.600 -0.217 0.000 2.413 168 c HA -0.061 4.524 4.570 0.024 0.000 0.277 168 c C 1.325 175.356 174.090 -0.098 0.000 1.228 168 c CA -0.088 56.075 56.329 -0.278 0.000 1.731 168 c CB -1.025 41.343 42.510 -0.237 0.000 2.042 168 c HN 0.166 nan 8.230 nan 0.000 0.468 169 L N 2.454 123.645 121.223 -0.054 0.000 2.525 169 L HA 0.182 4.537 4.340 0.024 0.000 0.278 169 L C -1.057 175.811 176.870 -0.004 0.000 1.218 169 L CA -0.856 53.979 54.840 -0.008 0.000 0.878 169 L CB -0.761 41.296 42.059 -0.002 0.000 1.127 169 L HN 0.401 nan 8.230 nan 0.000 0.492 176 I N 1.636 122.343 120.570 0.230 0.000 2.308 176 I HA 0.162 4.346 4.170 0.024 0.000 0.293 176 I C 1.339 177.537 176.117 0.135 0.000 1.078 176 I CA -0.240 61.199 61.300 0.231 0.000 1.292 176 I CB 0.477 38.557 38.000 0.135 0.000 1.423 176 I HN 0.538 nan 8.210 nan 0.000 0.493 177 T N 1.878 116.519 114.554 0.144 0.000 2.849 177 T HA 0.164 4.528 4.350 0.024 0.000 0.276 177 T C 1.170 175.885 174.700 0.025 0.000 0.971 177 T CA -0.679 61.474 62.100 0.088 0.000 0.949 177 T CB 1.184 70.135 68.868 0.137 0.000 1.093 177 T HN 0.664 nan 8.240 nan 0.000 0.545 178 E N -0.162 119.973 120.200 -0.109 0.000 2.478 178 E HA -0.125 4.239 4.350 0.024 0.000 0.198 178 E C 0.149 176.529 176.600 -0.367 0.000 1.046 178 E CA 0.848 57.089 56.400 -0.266 0.000 0.870 178 E CB -0.421 29.039 29.700 -0.400 0.000 0.818 178 E HN 0.829 nan 8.360 nan 0.000 0.527 179 Y N 0.594 120.925 120.300 0.051 0.000 2.571 179 Y HA 0.395 4.960 4.550 0.024 0.000 0.275 179 Y C 0.885 176.875 175.900 0.150 0.000 1.179 179 Y CA -0.072 58.077 58.100 0.083 0.000 1.242 179 Y CB 0.158 38.648 38.460 0.049 0.000 1.126 179 Y HN -0.053 nan 8.280 nan 0.000 0.524 180 M N -0.550 119.177 119.600 0.212 0.000 2.948 180 M HA 0.628 5.122 4.480 0.024 0.000 0.278 180 M C -1.598 174.814 176.300 0.187 0.000 1.293 180 M CA -1.097 54.297 55.300 0.158 0.000 0.777 180 M CB 3.209 35.907 32.600 0.163 0.000 1.713 180 M HN -0.066 nan 8.290 nan 0.000 0.444 181 F N -1.445 118.505 119.950 -0.001 0.000 2.740 181 F HA 0.621 5.162 4.527 0.024 0.000 0.312 181 F C -2.088 173.677 175.800 -0.058 0.000 1.121 181 F CA -1.669 56.297 58.000 -0.058 0.000 0.977 181 F CB 0.147 39.097 39.000 -0.084 0.000 1.265 181 F HN 0.636 nan 8.300 nan 0.000 0.443 182 c N 2.370 121.037 118.600 0.111 0.000 2.351 182 c HA 0.985 5.570 4.570 0.024 0.000 0.359 182 c C 0.249 174.442 174.090 0.172 0.000 1.193 182 c CA 0.197 56.525 56.329 -0.002 0.000 2.270 182 c CB 0.682 43.090 42.510 -0.169 0.000 2.369 182 c HN 1.283 nan 8.230 nan 0.000 0.553 183 A N 1.654 124.597 122.820 0.206 0.000 2.541 183 A HA 0.610 4.945 4.320 0.024 0.000 0.285 183 A C -1.395 176.391 177.584 0.338 0.000 1.058 183 A CA -0.418 51.767 52.037 0.246 0.000 0.886 183 A CB 0.079 19.263 19.000 0.307 0.000 1.411 183 A HN 0.728 nan 8.150 nan 0.000 0.403 184 Y N 0.992 121.373 120.300 0.135 0.000 2.376 184 Y HA 0.467 5.031 4.550 0.024 0.000 0.325 184 Y C 1.614 177.195 175.900 -0.530 0.000 1.199 184 Y CA 0.194 58.252 58.100 -0.071 0.000 1.206 184 Y CB 1.785 40.253 38.460 0.013 0.000 1.229 184 Y HN 0.724 nan 8.280 nan 0.000 0.480 185 S N -1.559 113.848 115.700 -0.489 0.000 2.554 185 S HA -0.006 4.478 4.470 0.024 0.000 0.226 185 S C 0.362 174.851 174.600 -0.185 0.000 0.980 185 S CA 0.030 57.896 58.200 -0.557 0.000 0.939 185 S CB -0.377 62.418 63.200 -0.675 0.000 0.832 185 S HN 0.742 nan 8.310 nan 0.000 0.486 186 D N 1.151 121.515 120.400 -0.061 0.000 2.328 186 D HA 0.247 4.902 4.640 0.024 0.000 0.221 186 D C 1.131 177.414 176.300 -0.028 0.000 1.072 186 D CA 0.328 54.312 54.000 -0.027 0.000 0.850 186 D CB -0.633 40.169 40.800 0.003 0.000 0.922 186 D HN 0.518 nan 8.370 nan 0.000 0.516 187 G N 1.079 109.860 108.800 -0.032 0.000 2.341 187 G HA2 -0.290 3.685 3.960 0.024 0.000 0.278 187 G HA3 -0.290 3.685 3.960 0.024 0.000 0.278 187 G C -0.308 174.578 174.900 -0.023 0.000 1.111 187 G CA -0.332 44.756 45.100 -0.020 0.000 0.982 187 G HN 0.392 nan 8.290 nan 0.000 0.502 188 K N 0.577 120.959 120.400 -0.029 0.000 2.447 188 K HA 0.416 4.751 4.320 0.024 0.000 0.281 188 K C 0.137 176.854 176.600 0.195 0.000 1.031 188 K CA 0.563 56.881 56.287 0.051 0.000 1.019 188 K CB 0.662 33.135 32.500 -0.044 0.000 0.918 188 K HN 0.492 nan 8.250 nan 0.000 0.476 189 D N 0.620 121.115 120.400 0.158 0.000 2.755 189 D HA 0.087 4.742 4.640 0.024 0.000 0.277 189 D C -1.094 175.294 176.300 0.146 0.000 1.261 189 D CA -0.486 53.622 54.000 0.179 0.000 0.759 189 D CB 0.919 41.789 40.800 0.118 0.000 1.279 189 D HN 0.360 nan 8.370 nan 0.000 0.420 190 S N -0.071 115.727 115.700 0.165 0.000 2.669 190 S HA 0.725 5.209 4.470 0.024 0.000 0.270 190 S C -0.030 174.607 174.600 0.062 0.000 1.225 190 S CA -0.622 57.657 58.200 0.132 0.000 0.991 190 S CB 1.352 64.675 63.200 0.204 0.000 0.987 190 S HN 0.711 nan 8.310 nan 0.000 0.552 191 c N -0.076 118.558 118.600 0.056 0.000 3.108 191 c HA 0.543 5.127 4.570 0.024 0.000 0.321 191 c C 1.760 175.881 174.090 0.051 0.000 1.357 191 c CA -0.716 55.637 56.329 0.040 0.000 1.562 191 c CB 1.060 43.594 42.510 0.039 0.000 2.003 191 c HN 1.105 nan 8.230 nan 0.000 0.460 192 K N 1.031 121.461 120.400 0.051 0.000 2.077 192 K HA -0.175 4.160 4.320 0.024 0.000 0.213 192 K C 1.695 178.346 176.600 0.086 0.000 1.051 192 K CA 2.168 58.501 56.287 0.076 0.000 0.929 192 K CB -0.564 31.972 32.500 0.061 0.000 0.715 192 K HN 0.884 nan 8.250 nan 0.000 0.451 193 G N 1.199 110.041 108.800 0.070 0.000 2.559 193 G HA2 -0.197 3.777 3.960 0.024 0.000 0.216 193 G HA3 -0.197 3.777 3.960 0.024 0.000 0.216 193 G C 0.811 175.769 174.900 0.097 0.000 1.126 193 G CA 0.666 45.811 45.100 0.075 0.000 0.778 193 G HN 0.292 nan 8.290 nan 0.000 0.543 194 D N 0.414 120.872 120.400 0.096 0.000 2.350 194 D HA 0.057 4.712 4.640 0.024 0.000 0.213 194 D C 0.874 177.240 176.300 0.111 0.000 1.031 194 D CA 0.064 54.130 54.000 0.109 0.000 0.861 194 D CB 0.250 41.112 40.800 0.103 0.000 0.926 194 D HN 0.076 nan 8.370 nan 0.000 0.520 195 S N -0.024 115.735 115.700 0.098 0.000 2.715 195 S HA 0.183 4.667 4.470 0.024 0.000 0.318 195 S C 1.599 176.218 174.600 0.032 0.000 1.242 195 S CA 0.924 59.179 58.200 0.092 0.000 1.044 195 S CB 0.671 63.913 63.200 0.071 0.000 0.760 195 S HN 0.529 nan 8.310 nan 0.000 0.501 196 G N 2.308 111.145 108.800 0.063 0.000 2.225 196 G HA2 -0.200 3.775 3.960 0.024 0.000 0.254 196 G HA3 -0.200 3.775 3.960 0.024 0.000 0.254 196 G C 0.452 175.435 174.900 0.139 0.000 0.988 196 G CA 0.019 45.160 45.100 0.069 0.000 0.625 196 G HN 1.169 nan 8.290 nan 0.000 0.527 197 G N 0.956 109.852 108.800 0.160 0.000 2.667 197 G HA2 0.547 4.521 3.960 0.024 0.000 0.250 197 G HA3 0.547 4.521 3.960 0.024 0.000 0.250 197 G C -1.638 173.394 174.900 0.220 0.000 1.212 197 G CA -0.048 45.163 45.100 0.184 0.000 0.874 197 G HN 0.391 nan 8.290 nan 0.000 0.561 198 P HA 0.146 nan 4.420 nan 0.000 0.279 198 P C -1.007 176.438 177.300 0.242 0.000 1.252 198 P CA -0.258 62.977 63.100 0.226 0.000 0.811 198 P CB 1.381 33.202 31.700 0.201 0.000 1.035 199 H N 1.162 120.305 119.070 0.122 0.000 2.791 199 H HA 0.527 5.098 4.556 0.024 0.000 0.272 199 H C -1.473 173.928 175.328 0.123 0.000 1.188 199 H CA -0.598 55.483 56.048 0.055 0.000 1.436 199 H CB 0.402 30.116 29.762 -0.081 0.000 1.467 199 H HN 0.411 nan 8.280 nan 0.000 0.500 200 A N 4.135 126.988 122.820 0.054 0.000 2.290 200 A HA 0.497 4.832 4.320 0.024 0.000 0.310 200 A C -0.085 177.693 177.584 0.323 0.000 1.202 200 A CA -0.521 51.634 52.037 0.196 0.000 0.837 200 A CB 0.514 19.635 19.000 0.201 0.000 1.139 200 A HN 0.636 nan 8.150 nan 0.000 0.509 201 T N 2.270 117.013 114.554 0.315 0.000 2.771 201 T HA 0.368 4.732 4.350 0.024 0.000 0.281 201 T C -0.499 174.285 174.700 0.141 0.000 0.982 201 T CA -0.054 62.172 62.100 0.210 0.000 0.978 201 T CB 0.496 69.434 68.868 0.117 0.000 0.930 201 T HN 0.658 nan 8.240 nan 0.000 0.447 202 H N 2.373 121.181 119.070 -0.437 0.000 2.562 202 H HA 0.451 5.022 4.556 0.025 0.000 0.314 202 H C -1.571 173.603 175.328 -0.257 0.000 1.079 202 H CA -0.899 54.563 56.048 -0.976 0.000 1.349 202 H CB 0.137 28.864 29.762 -1.725 0.000 1.432 202 H HN 0.635 nan 8.280 nan 0.000 0.479 203 Y N 4.524 124.686 120.300 -0.230 0.000 2.361 203 Y HA 0.238 4.802 4.550 0.024 0.000 0.328 203 Y C -0.075 175.766 175.900 -0.098 0.000 1.044 203 Y CA -1.032 56.991 58.100 -0.129 0.000 1.085 203 Y CB 0.756 39.270 38.460 0.090 0.000 1.194 203 Y HN 0.863 nan 8.280 nan 0.000 0.438 204 R N 4.452 124.479 120.500 -0.787 0.000 3.184 204 R HA -0.255 4.100 4.340 0.024 0.000 0.242 204 R C 1.047 177.200 176.300 -0.245 0.000 0.907 204 R CA 1.351 57.114 56.100 -0.561 0.000 0.618 204 R CB -1.624 28.275 30.300 -0.668 0.000 1.016 204 R HN 1.397 nan 8.270 nan 0.000 0.469 205 G N -1.746 106.913 108.800 -0.235 0.000 2.241 205 G HA2 -0.305 3.669 3.960 0.024 0.000 0.244 205 G HA3 -0.305 3.669 3.960 0.024 0.000 0.244 205 G C 0.205 175.213 174.900 0.181 0.000 0.998 205 G CA 0.388 45.512 45.100 0.040 0.000 0.621 205 G HN 0.446 nan 8.290 nan 0.000 0.519 206 T N -0.027 114.610 114.554 0.138 0.000 2.887 206 T HA 0.567 4.932 4.350 0.024 0.000 0.288 206 T C -0.987 173.727 174.700 0.024 0.000 1.021 206 T CA -0.400 61.749 62.100 0.082 0.000 1.000 206 T CB 1.601 70.431 68.868 -0.063 0.000 1.034 206 T HN 0.305 nan 8.240 nan 0.000 0.467 207 W N 1.946 123.169 121.300 -0.128 0.000 2.469 207 W HA 0.644 5.320 4.660 0.027 0.000 0.320 207 W C -0.874 175.376 176.519 -0.450 0.000 1.086 207 W CA -0.518 56.752 57.345 -0.125 0.000 1.211 207 W CB 0.716 30.067 29.460 -0.183 0.000 1.298 207 W HN 0.570 nan 8.180 nan 0.000 0.525 208 Y N 2.350 122.752 120.300 0.169 0.000 2.536 208 Y HA 0.465 5.029 4.550 0.025 0.000 0.347 208 Y C -0.323 175.606 175.900 0.049 0.000 1.000 208 Y CA -1.582 56.572 58.100 0.090 0.000 1.051 208 Y CB 1.162 39.721 38.460 0.166 0.000 1.259 208 Y HN 0.119 nan 8.280 nan 0.000 0.468 209 L N 2.390 123.721 121.223 0.181 0.000 2.315 209 L HA 0.325 4.680 4.340 0.024 0.000 0.283 209 L C 0.742 177.739 176.870 0.212 0.000 1.089 209 L CA 0.642 55.571 54.840 0.149 0.000 0.833 209 L CB 0.166 42.292 42.059 0.111 0.000 1.170 209 L HN 0.906 nan 8.230 nan 0.000 0.442 210 T N 0.665 115.379 114.554 0.266 0.000 2.955 210 T HA 0.565 4.930 4.350 0.024 0.000 0.251 210 T C 0.591 175.478 174.700 0.312 0.000 1.002 210 T CA 0.231 62.478 62.100 0.244 0.000 0.970 210 T CB 0.307 69.293 68.868 0.197 0.000 1.091 210 T HN 0.724 nan 8.240 nan 0.000 0.495 211 G N 0.526 109.535 108.800 0.348 0.000 2.684 211 G HA2 0.681 4.656 3.960 0.024 0.000 0.290 211 G HA3 0.681 4.656 3.960 0.024 0.000 0.290 211 G C -2.007 173.061 174.900 0.281 0.000 1.425 211 G CA -1.019 44.243 45.100 0.270 0.000 0.822 211 G HN 0.343 nan 8.290 nan 0.000 0.482 212 I N 0.487 121.220 120.570 0.271 0.000 2.533 212 I HA 0.281 4.465 4.170 0.024 0.000 0.290 212 I C -0.083 176.230 176.117 0.327 0.000 1.056 212 I CA -1.147 60.319 61.300 0.277 0.000 1.057 212 I CB 2.380 40.487 38.000 0.179 0.000 1.240 212 I HN 0.159 nan 8.210 nan 0.000 0.423 213 V N 4.739 124.859 119.914 0.343 0.000 2.458 213 V HA -0.033 4.101 4.120 0.024 0.000 0.287 213 V C 0.899 177.025 176.094 0.054 0.000 1.009 213 V CA 0.775 63.153 62.300 0.129 0.000 1.091 213 V CB 0.648 32.575 31.823 0.173 0.000 0.960 213 V HN 0.993 nan 8.190 nan 0.000 0.476 214 S N 5.268 120.910 115.700 -0.098 0.000 3.066 214 S HA 0.331 4.816 4.470 0.024 0.000 0.235 214 S C 0.111 174.796 174.600 0.142 0.000 0.995 214 S CA 0.102 58.373 58.200 0.118 0.000 0.835 214 S CB 0.520 63.829 63.200 0.182 0.000 0.814 214 S HN 0.879 nan 8.310 nan 0.000 0.594 215 W N -0.101 121.055 121.300 -0.240 0.000 2.871 215 W HA 0.636 5.310 4.660 0.023 0.000 0.416 215 W C -0.469 175.935 176.519 -0.190 0.000 1.108 215 W CA -0.420 56.797 57.345 -0.212 0.000 1.179 215 W CB 0.282 29.624 29.460 -0.197 0.000 1.479 215 W HN 0.686 nan 8.180 nan 0.000 0.598 216 G N 0.393 109.243 108.800 0.083 0.000 2.340 216 G HA2 0.341 4.316 3.960 0.024 0.000 0.298 216 G HA3 0.341 4.316 3.960 0.024 0.000 0.298 216 G C -1.827 173.112 174.900 0.065 0.000 1.498 216 G CA -0.862 44.159 45.100 -0.132 0.000 0.847 216 G HN 0.631 nan 8.290 nan 0.000 0.594 220 c N 1.456 120.044 118.600 -0.020 0.000 2.955 220 c HA 0.801 5.385 4.570 0.024 0.000 0.229 220 c C -0.004 174.086 174.090 0.000 0.000 1.842 220 c CA -0.162 56.164 56.329 -0.005 0.000 1.539 220 c CB -1.089 41.425 42.510 0.007 0.000 2.869 220 c HN 0.754 nan 8.230 nan 0.000 0.503 221 T N -0.120 114.437 114.554 0.005 0.000 3.128 221 T HA 0.199 4.563 4.350 0.024 0.000 0.363 221 T C -0.519 174.219 174.700 0.063 0.000 1.610 221 T CA -0.443 61.670 62.100 0.022 0.000 1.126 221 T CB 1.328 70.177 68.868 -0.030 0.000 1.416 221 T HN -0.085 nan 8.240 nan 0.000 0.480 222 V N 2.493 122.439 119.914 0.054 0.000 2.599 222 V HA 0.419 4.553 4.120 0.024 0.000 0.300 222 V C 1.486 177.610 176.094 0.051 0.000 1.034 222 V CA 1.737 64.050 62.300 0.022 0.000 1.115 222 V CB 0.537 32.368 31.823 0.014 0.000 0.934 222 V HN 1.422 nan 8.190 nan 0.000 0.485 223 G N 3.705 112.447 108.800 -0.097 0.000 2.137 223 G HA2 -0.178 3.796 3.960 0.024 0.000 0.237 223 G HA3 -0.178 3.796 3.960 0.024 0.000 0.237 223 G C -0.037 174.520 174.900 -0.571 0.000 1.002 223 G CA 0.058 45.014 45.100 -0.239 0.000 0.702 223 G HN 0.821 nan 8.290 nan 0.000 0.515 224 H N -1.787 117.160 119.070 -0.205 0.000 3.016 224 H HA 0.656 5.227 4.556 0.024 0.000 0.362 224 H C -0.953 174.175 175.328 -0.334 0.000 1.233 224 H CA -0.605 55.362 56.048 -0.135 0.000 1.124 224 H CB 1.657 31.387 29.762 -0.054 0.000 1.850 224 H HN 0.077 nan 8.280 nan 0.000 0.549 225 F N -0.630 119.352 119.950 0.053 0.000 2.611 225 F HA 0.486 5.027 4.527 0.024 0.000 0.324 225 F C 1.066 176.812 175.800 -0.091 0.000 1.061 225 F CA -0.750 57.250 58.000 -0.000 0.000 0.954 225 F CB 1.609 40.590 39.000 -0.032 0.000 1.301 225 F HN 0.578 nan 8.300 nan 0.000 0.482 226 G N 0.347 109.226 108.800 0.130 0.000 2.539 226 G HA2 0.502 4.476 3.960 0.024 0.000 0.258 226 G HA3 0.502 4.476 3.960 0.024 0.000 0.258 226 G C -1.394 173.289 174.900 -0.362 0.000 1.202 226 G CA -0.388 44.622 45.100 -0.150 0.000 0.851 226 G HN 0.444 nan 8.290 nan 0.000 0.556 227 V N 1.278 120.712 119.914 -0.801 0.000 2.487 227 V HA 0.444 4.579 4.120 0.024 0.000 0.298 227 V C -1.138 174.381 176.094 -0.958 0.000 1.028 227 V CA -0.705 61.055 62.300 -0.899 0.000 0.860 227 V CB 1.038 31.949 31.823 -1.519 0.000 0.991 227 V HN 0.639 nan 8.190 nan 0.000 0.427 228 Y N 0.745 120.629 120.300 -0.694 0.000 2.524 228 Y HA 0.515 5.079 4.550 0.023 0.000 0.344 228 Y C 0.916 176.549 175.900 -0.444 0.000 1.012 228 Y CA -0.922 56.827 58.100 -0.587 0.000 1.068 228 Y CB 1.723 39.677 38.460 -0.843 0.000 1.249 228 Y HN 0.541 nan 8.280 nan 0.000 0.468 229 T N 2.763 117.323 114.554 0.011 0.000 2.853 229 T HA 0.078 4.442 4.350 0.024 0.000 0.298 229 T C 0.347 175.190 174.700 0.239 0.000 0.978 229 T CA -0.365 61.821 62.100 0.144 0.000 1.152 229 T CB 0.012 68.964 68.868 0.140 0.000 0.914 229 T HN 0.412 nan 8.240 nan 0.000 0.539 230 R N 3.902 124.620 120.500 0.362 0.000 2.609 230 R HA 0.168 4.523 4.340 0.024 0.000 0.271 230 R C 1.023 177.567 176.300 0.407 0.000 1.403 230 R CA -0.255 56.115 56.100 0.449 0.000 1.138 230 R CB -0.404 30.108 30.300 0.354 0.000 1.142 230 R HN 0.539 nan 8.270 nan 0.000 0.559 231 V N 2.289 122.433 119.914 0.384 0.000 2.453 231 V HA -0.314 3.821 4.120 0.024 0.000 0.252 231 V C 2.203 178.484 176.094 0.311 0.000 1.068 231 V CA 2.296 64.829 62.300 0.389 0.000 1.070 231 V CB -0.420 31.578 31.823 0.291 0.000 0.664 231 V HN 0.854 nan 8.190 nan 0.000 0.461 232 S N -0.522 115.289 115.700 0.185 0.000 2.440 232 S HA -0.238 4.246 4.470 0.024 0.000 0.238 232 S C 1.739 176.389 174.600 0.083 0.000 1.010 232 S CA 1.023 59.285 58.200 0.104 0.000 0.972 232 S CB -0.349 62.859 63.200 0.013 0.000 0.774 232 S HN 0.634 nan 8.310 nan 0.000 0.501 233 Q N -0.104 119.720 119.800 0.040 0.000 2.378 233 Q HA 0.091 4.445 4.340 0.024 0.000 0.205 233 Q C 0.403 176.296 176.000 -0.178 0.000 0.954 233 Q CA 0.864 56.605 55.803 -0.104 0.000 0.901 233 Q CB -0.228 28.396 28.738 -0.190 0.000 0.981 233 Q HN 0.865 nan 8.270 nan 0.000 0.483 234 Y N -0.935 119.536 120.300 0.285 0.000 2.531 234 Y HA 0.121 4.686 4.550 0.024 0.000 0.249 234 Y C 1.717 177.821 175.900 0.340 0.000 1.168 234 Y CA -0.509 57.793 58.100 0.336 0.000 1.226 234 Y CB 0.299 38.878 38.460 0.200 0.000 1.177 234 Y HN -0.066 nan 8.280 nan 0.000 0.527 235 I N 0.753 121.520 120.570 0.328 0.000 2.087 235 I HA -0.317 3.868 4.170 0.024 0.000 0.240 235 I C 1.791 178.037 176.117 0.216 0.000 1.054 235 I CA 1.786 63.228 61.300 0.237 0.000 1.311 235 I CB -1.180 36.917 38.000 0.162 0.000 1.024 235 I HN 0.300 nan 8.210 nan 0.000 0.402 236 E N -0.583 119.744 120.200 0.212 0.000 2.204 236 E HA -0.257 4.108 4.350 0.024 0.000 0.195 236 E C 1.994 178.726 176.600 0.221 0.000 0.990 236 E CA 1.278 57.779 56.400 0.168 0.000 0.821 236 E CB -0.347 29.435 29.700 0.136 0.000 0.750 236 E HN 0.572 nan 8.360 nan 0.000 0.477 237 W N 1.062 122.463 121.300 0.169 0.000 2.378 237 W HA -0.089 4.585 4.660 0.023 0.000 0.313 237 W C 1.591 178.159 176.519 0.082 0.000 1.197 237 W CA 1.267 58.730 57.345 0.197 0.000 1.304 237 W CB -0.293 29.420 29.460 0.422 0.000 1.148 237 W HN -0.026 nan 8.180 nan 0.000 0.494 238 L N 0.307 121.649 121.223 0.199 0.000 2.083 238 L HA -0.269 4.085 4.340 0.024 0.000 0.209 238 L C 2.583 179.309 176.870 -0.240 0.000 1.083 238 L CA 1.656 56.448 54.840 -0.080 0.000 0.752 238 L CB -1.054 41.052 42.059 0.079 0.000 0.899 238 L HN 0.096 nan 8.230 nan 0.000 0.433 239 Q N -0.113 119.620 119.800 -0.112 0.000 2.079 239 Q HA -0.227 4.128 4.340 0.024 0.000 0.200 239 Q C 2.208 178.104 176.000 -0.174 0.000 0.974 239 Q CA 1.266 56.989 55.803 -0.135 0.000 0.840 239 Q CB -0.138 28.577 28.738 -0.038 0.000 0.898 239 Q HN 0.394 nan 8.270 nan 0.000 0.430 240 K N 1.058 121.366 120.400 -0.154 0.000 2.097 240 K HA -0.113 4.222 4.320 0.024 0.000 0.205 240 K C 1.963 178.419 176.600 -0.238 0.000 1.050 240 K CA 0.764 56.959 56.287 -0.153 0.000 0.938 240 K CB 0.046 32.479 32.500 -0.113 0.000 0.718 240 K HN 0.144 nan 8.250 nan 0.000 0.442 241 L N 0.304 121.293 121.223 -0.390 0.000 2.072 241 L HA -0.108 4.246 4.340 0.024 0.000 0.205 241 L C 2.494 179.055 176.870 -0.516 0.000 1.079 241 L CA 0.983 55.543 54.840 -0.466 0.000 0.752 241 L CB -0.241 41.409 42.059 -0.682 0.000 0.906 241 L HN 0.247 nan 8.230 nan 0.000 0.436 242 M N -0.754 118.412 119.600 -0.722 0.000 2.374 242 M HA -0.140 4.354 4.480 0.024 0.000 0.264 242 M C 1.869 178.071 176.300 -0.165 0.000 1.067 242 M CA 1.462 56.232 55.300 -0.883 0.000 1.103 242 M CB -0.200 31.783 32.600 -1.028 0.000 1.402 242 M HN 0.169 nan 8.290 nan 0.000 0.444 243 R N -0.773 119.646 120.500 -0.136 0.000 2.317 243 R HA 0.177 4.531 4.340 0.024 0.000 0.208 243 R C 0.303 176.605 176.300 0.004 0.000 0.914 243 R CA -0.119 55.968 56.100 -0.022 0.000 1.060 243 R CB 0.248 30.525 30.300 -0.039 0.000 1.015 243 R HN 0.132 nan 8.270 nan 0.000 0.498 244 S N 1.073 116.765 115.700 -0.014 0.000 2.632 244 S HA 0.136 4.621 4.470 0.024 0.000 0.271 244 S C -0.078 174.561 174.600 0.065 0.000 1.260 244 S CA -0.649 57.554 58.200 0.005 0.000 1.010 244 S CB 1.312 64.486 63.200 -0.043 0.000 0.965 244 S HN 0.114 nan 8.310 nan 0.000 0.534 245 E N 2.664 122.890 120.200 0.042 0.000 2.338 245 E HA 0.180 4.545 4.350 0.024 0.000 0.272 245 E C -2.161 174.471 176.600 0.052 0.000 1.029 245 E CA -1.572 54.856 56.400 0.048 0.000 0.872 245 E CB -0.011 29.704 29.700 0.025 0.000 1.015 245 E HN 0.341 nan 8.360 nan 0.000 0.417 246 P HA -0.001 nan 4.420 nan 0.000 0.267 246 P C -0.424 176.889 177.300 0.020 0.000 1.205 246 P CA 0.095 63.222 63.100 0.044 0.000 0.765 246 P CB 0.642 32.356 31.700 0.023 0.000 0.828 247 R N 3.901 124.408 120.500 0.012 0.000 2.637 247 R HA 0.190 4.545 4.340 0.024 0.000 0.269 247 R C -1.270 175.022 176.300 -0.013 0.000 1.089 247 R CA -1.537 54.559 56.100 -0.006 0.000 1.177 247 R CB -0.900 29.388 30.300 -0.019 0.000 1.091 247 R HN 0.350 nan 8.270 nan 0.000 0.540 248 P HA -0.104 nan 4.420 nan 0.000 0.214 248 P C 0.566 177.846 177.300 -0.033 0.000 1.163 248 P CA 1.146 64.233 63.100 -0.021 0.000 0.883 248 P CB -0.026 31.661 31.700 -0.022 0.000 0.788 249 G N -1.222 107.545 108.800 -0.055 0.000 2.588 249 G HA2 0.249 4.223 3.960 0.024 0.000 0.281 249 G HA3 0.249 4.223 3.960 0.024 0.000 0.281 249 G C 1.038 175.882 174.900 -0.092 0.000 1.236 249 G CA -0.444 44.605 45.100 -0.084 0.000 0.969 249 G HN -0.048 nan 8.290 nan 0.000 0.504 250 V N -0.266 119.572 119.914 -0.126 0.000 2.374 250 V HA 0.069 4.203 4.120 0.024 0.000 0.241 250 V C 1.170 177.138 176.094 -0.210 0.000 1.034 250 V CA 0.514 62.757 62.300 -0.094 0.000 1.037 250 V CB -0.591 31.255 31.823 0.038 0.000 0.682 250 V HN 0.418 nan 8.190 nan 0.000 0.463 251 L N 1.558 122.490 121.223 -0.484 0.000 2.367 251 L HA 0.525 4.880 4.340 0.024 0.000 0.275 251 L C -0.714 175.968 176.870 -0.313 0.000 1.129 251 L CA 0.148 54.636 54.840 -0.587 0.000 0.839 251 L CB 0.996 42.361 42.059 -1.156 0.000 1.133 251 L HN 0.223 nan 8.230 nan 0.000 0.453 252 L N 5.109 126.219 121.223 -0.190 0.000 2.464 252 L HA 0.619 4.973 4.340 0.024 0.000 0.266 252 L C -1.232 175.625 176.870 -0.020 0.000 0.965 252 L CA -0.479 54.305 54.840 -0.092 0.000 0.833 252 L CB 1.744 43.768 42.059 -0.059 0.000 1.296 252 L HN 0.560 nan 8.230 nan 0.000 0.405 253 R N 3.813 124.321 120.500 0.013 0.000 2.265 253 R HA 0.829 5.184 4.340 0.024 0.000 0.328 253 R C -0.691 175.685 176.300 0.127 0.000 0.969 253 R CA -0.130 56.024 56.100 0.091 0.000 0.832 253 R CB 1.628 31.974 30.300 0.076 0.000 1.139 253 R HN 0.769 nan 8.270 nan 0.000 0.457 254 A N 5.699 128.661 122.820 0.237 0.000 2.305 254 A HA 0.640 4.974 4.320 0.024 0.000 0.322 254 A C -2.234 175.595 177.584 0.408 0.000 1.187 254 A CA -1.875 50.317 52.037 0.259 0.000 0.825 254 A CB 0.337 19.425 19.000 0.147 0.000 1.164 254 A HN 0.500 nan 8.150 nan 0.000 0.498 255 P HA 0.168 nan 4.420 nan 0.000 0.269 255 P C -0.892 176.661 177.300 0.422 0.000 1.211 255 P CA 0.516 63.768 63.100 0.253 0.000 0.781 255 P CB 0.319 32.104 31.700 0.142 0.000 0.877 256 F N 1.620 121.608 119.950 0.063 0.000 2.622 256 F HA 0.425 4.966 4.527 0.025 0.000 0.318 256 F C -2.430 173.305 175.800 -0.109 0.000 1.135 256 F CA -2.083 55.876 58.000 -0.068 0.000 1.015 256 F CB 0.623 39.348 39.000 -0.458 0.000 1.275 256 F HN 0.226 nan 8.300 nan 0.000 0.457 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.439 63.100 -1.101 0.000 0.800 257 P CB 0.000 31.358 31.700 -0.570 0.000 0.726