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 1j9c_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 0.000 176.136 176.117 0.032 0.000 1.063 16 I CA 0.000 61.324 61.300 0.040 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 V N 4.161 124.100 119.914 0.042 0.000 2.450 17 V HA 0.413 4.532 4.120 -0.001 0.000 0.281 17 V C 1.549 177.651 176.094 0.013 0.000 1.019 17 V CA 1.225 63.542 62.300 0.027 0.000 1.062 17 V CB 0.443 32.285 31.823 0.032 0.000 0.979 17 V HN 1.099 nan 8.190 nan 0.000 0.477 18 G N 3.568 112.364 108.800 -0.007 0.000 2.147 18 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.244 18 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.244 18 G C 0.523 175.406 174.900 -0.028 0.000 1.005 18 G CA 0.159 45.242 45.100 -0.030 0.000 0.713 18 G HN 1.264 nan 8.290 nan 0.000 0.515 19 G N -0.771 108.021 108.800 -0.012 0.000 2.582 19 G HA2 0.671 4.630 3.960 -0.001 0.000 0.232 19 G HA3 0.671 4.630 3.960 -0.001 0.000 0.232 19 G C -0.051 174.836 174.900 -0.023 0.000 1.458 19 G CA -0.199 44.894 45.100 -0.013 0.000 1.062 19 G HN 0.540 nan 8.290 nan 0.000 0.566 20 K N -1.082 119.302 120.400 -0.027 0.000 2.523 20 K HA 0.387 4.706 4.320 -0.001 0.000 0.257 20 K C -1.212 175.365 176.600 -0.037 0.000 0.932 20 K CA -0.805 55.464 56.287 -0.029 0.000 0.812 20 K CB 2.804 35.287 32.500 -0.029 0.000 1.326 20 K HN 0.226 nan 8.250 nan 0.000 0.433 21 V N 1.665 121.562 119.914 -0.028 0.000 2.557 21 V HA -0.109 4.011 4.120 -0.001 0.000 0.301 21 V C 0.455 176.539 176.094 -0.017 0.000 1.026 21 V CA -0.236 62.050 62.300 -0.023 0.000 1.137 21 V CB 0.481 32.311 31.823 0.011 0.000 0.917 21 V HN 0.845 nan 8.190 nan 0.000 0.484 22 c N 9.240 127.817 118.600 -0.039 0.000 2.520 22 c HA 0.281 4.851 4.570 -0.001 0.000 0.369 22 c C -1.791 172.292 174.090 -0.013 0.000 1.244 22 c CA -1.819 54.475 56.329 -0.059 0.000 1.677 22 c CB -0.612 41.822 42.510 -0.127 0.000 2.324 22 c HN 0.795 nan 8.230 nan 0.000 0.557 23 P HA -0.079 nan 4.420 nan 0.000 0.253 23 P C -0.255 176.913 177.300 -0.221 0.000 1.159 23 P CA 0.610 63.650 63.100 -0.101 0.000 0.779 23 P CB 0.195 31.833 31.700 -0.103 0.000 0.745 24 K N 3.696 123.828 120.400 -0.447 0.000 2.434 24 K HA -0.069 4.250 4.320 -0.001 0.000 0.266 24 K C 1.250 177.643 176.600 -0.345 0.000 1.096 24 K CA 1.316 57.214 56.287 -0.648 0.000 1.182 24 K CB -0.888 31.109 32.500 -0.839 0.000 0.813 24 K HN 0.782 nan 8.250 nan 0.000 0.490 25 G N 3.777 112.381 108.800 -0.326 0.000 2.259 25 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 25 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 25 G C 0.525 175.173 174.900 -0.420 0.000 1.001 25 G CA 0.184 45.022 45.100 -0.437 0.000 0.627 25 G HN 0.708 nan 8.290 nan 0.000 0.501 26 E N -0.628 119.354 120.200 -0.364 0.000 2.476 26 E HA 0.332 4.681 4.350 -0.001 0.000 0.191 26 E C 0.320 176.598 176.600 -0.537 0.000 1.064 26 E CA 0.334 56.496 56.400 -0.396 0.000 0.866 26 E CB 0.144 29.682 29.700 -0.270 0.000 0.952 26 E HN 0.391 nan 8.360 nan 0.000 0.492 27 c N 1.115 119.364 118.600 -0.585 0.000 3.151 27 c HA 0.168 4.737 4.570 -0.001 0.000 0.249 27 c C -1.300 172.295 174.090 -0.825 0.000 2.249 27 c CA -0.959 54.943 56.329 -0.711 0.000 1.517 27 c CB 0.270 42.557 42.510 -0.372 0.000 2.989 27 c HN 0.337 nan 8.230 nan 0.000 0.476 28 P HA -0.156 nan 4.420 nan 0.000 0.218 28 P C 0.823 177.895 177.300 -0.380 0.000 1.146 28 P CA 1.783 64.500 63.100 -0.638 0.000 0.813 28 P CB -0.034 31.288 31.700 -0.630 0.000 0.778 29 W N -0.758 120.543 121.300 0.002 0.000 3.256 29 W HA 0.382 5.042 4.660 -0.001 0.000 0.269 29 W C 0.750 177.314 176.519 0.076 0.000 1.310 29 W CA -0.654 56.719 57.345 0.047 0.000 1.673 29 W CB -1.546 27.941 29.460 0.045 0.000 1.115 29 W HN -0.123 nan 8.180 nan 0.000 0.686 30 Q N 2.238 122.089 119.800 0.085 0.000 2.271 30 Q HA 0.247 4.586 4.340 -0.001 0.000 0.273 30 Q C -0.559 175.588 176.000 0.245 0.000 1.051 30 Q CA 0.176 56.070 55.803 0.152 0.000 0.901 30 Q CB 0.738 29.460 28.738 -0.026 0.000 1.174 30 Q HN 0.111 nan 8.270 nan 0.000 0.385 31 V N 5.174 125.259 119.914 0.285 0.000 2.732 31 V HA 0.500 4.620 4.120 -0.001 0.000 0.310 31 V C -0.652 175.657 176.094 0.357 0.000 1.053 31 V CA -1.001 61.465 62.300 0.277 0.000 0.957 31 V CB 1.713 33.668 31.823 0.221 0.000 1.018 31 V HN 0.770 nan 8.190 nan 0.000 0.452 32 L N 4.569 125.933 121.223 0.234 0.000 2.349 32 L HA 0.579 4.918 4.340 -0.001 0.000 0.278 32 L C -0.961 175.930 176.870 0.035 0.000 0.996 32 L CA 0.025 54.926 54.840 0.100 0.000 0.825 32 L CB 1.217 43.091 42.059 -0.309 0.000 1.243 32 L HN 0.532 nan 8.230 nan 0.000 0.412 33 L N 6.550 127.799 121.223 0.044 0.000 2.255 33 L HA 0.451 4.790 4.340 -0.001 0.000 0.289 33 L C -0.577 176.271 176.870 -0.037 0.000 1.046 33 L CA -0.283 54.572 54.840 0.024 0.000 0.816 33 L CB 1.036 43.123 42.059 0.047 0.000 1.197 33 L HN 0.582 nan 8.230 nan 0.000 0.427 34 L N 4.336 125.532 121.223 -0.045 0.000 2.344 34 L HA 0.743 5.083 4.340 -0.001 0.000 0.272 34 L C 0.005 176.839 176.870 -0.060 0.000 1.035 34 L CA -0.789 54.008 54.840 -0.071 0.000 0.807 34 L CB 2.043 44.051 42.059 -0.084 0.000 1.237 34 L HN 0.383 nan 8.230 nan 0.000 0.442 38 G N -0.506 108.256 108.800 -0.063 0.000 2.260 38 G HA2 0.125 4.085 3.960 -0.001 0.000 0.179 38 G HA3 0.125 4.085 3.960 -0.001 0.000 0.179 38 G C 0.018 174.873 174.900 -0.075 0.000 1.002 38 G CA -0.100 44.958 45.100 -0.070 0.000 0.677 38 G HN 0.591 nan 8.290 nan 0.000 0.486 39 A N 0.515 123.292 122.820 -0.072 0.000 2.306 39 A HA 0.760 5.080 4.320 -0.001 0.000 0.314 39 A C 0.413 177.947 177.584 -0.083 0.000 1.164 39 A CA -0.222 51.772 52.037 -0.072 0.000 0.822 39 A CB 0.545 19.508 19.000 -0.061 0.000 1.130 39 A HN 0.385 nan 8.150 nan 0.000 0.496 40 Q N 0.344 120.093 119.800 -0.084 0.000 2.330 40 Q HA 0.123 4.462 4.340 -0.001 0.000 0.279 40 Q C 0.303 176.257 176.000 -0.077 0.000 1.024 40 Q CA -0.048 55.703 55.803 -0.086 0.000 0.900 40 Q CB 0.783 29.482 28.738 -0.065 0.000 1.221 40 Q HN 0.708 nan 8.270 nan 0.000 0.396 41 L N 1.955 123.125 121.223 -0.088 0.000 2.519 41 L HA 0.283 4.623 4.340 -0.001 0.000 0.194 41 L C -0.144 176.649 176.870 -0.129 0.000 1.072 41 L CA 1.205 55.967 54.840 -0.130 0.000 0.845 41 L CB 0.913 42.864 42.059 -0.181 0.000 1.138 41 L HN 0.816 nan 8.230 nan 0.000 0.487 42 c N -2.638 115.911 118.600 -0.086 0.000 3.279 42 c HA 0.694 5.264 4.570 -0.001 0.000 0.362 42 c C 0.381 174.508 174.090 0.060 0.000 1.706 42 c CA -0.625 55.677 56.329 -0.045 0.000 1.128 42 c CB 0.737 43.147 42.510 -0.166 0.000 1.990 42 c HN 0.504 nan 8.230 nan 0.000 0.416 43 G N -0.825 108.034 108.800 0.098 0.000 2.887 43 G HA2 0.838 4.797 3.960 -0.001 0.000 0.277 43 G HA3 0.838 4.797 3.960 -0.001 0.000 0.277 43 G C -0.504 174.491 174.900 0.158 0.000 1.346 43 G CA 0.117 45.335 45.100 0.196 0.000 1.058 43 G HN 1.657 nan 8.290 nan 0.000 0.535 44 G N -2.358 106.561 108.800 0.198 0.000 2.495 44 G HA2 0.563 4.523 3.960 -0.001 0.000 0.294 44 G HA3 0.563 4.523 3.960 -0.001 0.000 0.294 44 G C -1.434 173.598 174.900 0.219 0.000 1.397 44 G CA -0.290 44.925 45.100 0.192 0.000 0.790 44 G HN 0.776 nan 8.290 nan 0.000 0.486 45 T N 0.173 114.858 114.554 0.218 0.000 2.893 45 T HA 0.494 4.843 4.350 -0.001 0.000 0.293 45 T C -1.003 173.842 174.700 0.242 0.000 1.027 45 T CA -0.422 61.826 62.100 0.246 0.000 0.988 45 T CB 1.930 70.930 68.868 0.219 0.000 1.043 45 T HN 0.575 nan 8.240 nan 0.000 0.461 46 L N 4.907 126.297 121.223 0.278 0.000 2.295 46 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 46 L C 0.841 177.852 176.870 0.236 0.000 1.079 46 L CA -0.104 54.889 54.840 0.255 0.000 0.830 46 L CB -0.219 41.993 42.059 0.256 0.000 1.200 46 L HN 0.757 nan 8.230 nan 0.000 0.438 47 I N 1.334 122.034 120.570 0.217 0.000 3.956 47 I HA 0.384 4.553 4.170 -0.001 0.000 0.333 47 I C 0.270 176.503 176.117 0.194 0.000 1.302 47 I CA -0.073 61.332 61.300 0.174 0.000 1.122 47 I CB -0.080 38.007 38.000 0.144 0.000 1.013 47 I HN 0.614 nan 8.210 nan 0.000 0.405 48 N N 0.974 119.818 118.700 0.240 0.000 3.452 48 N HA -0.056 4.683 4.740 -0.001 0.000 0.231 48 N C 0.653 176.285 175.510 0.204 0.000 1.264 48 N CA 0.604 53.801 53.050 0.245 0.000 0.928 48 N CB 1.460 40.161 38.487 0.356 0.000 1.547 48 N HN 0.081 nan 8.380 nan 0.000 0.509 49 T N -0.080 114.558 114.554 0.140 0.000 2.836 49 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 49 T C 1.612 176.317 174.700 0.008 0.000 1.080 49 T CA 2.001 64.145 62.100 0.074 0.000 1.128 49 T CB -0.553 68.343 68.868 0.047 0.000 0.839 49 T HN 0.572 nan 8.240 nan 0.000 0.507 50 I N -5.538 114.992 120.570 -0.066 0.000 4.338 50 I HA 0.537 4.706 4.170 -0.001 0.000 0.329 50 I C -0.455 175.465 176.117 -0.328 0.000 1.378 50 I CA -1.302 59.838 61.300 -0.266 0.000 1.170 50 I CB 0.230 37.929 38.000 -0.502 0.000 1.206 50 I HN 0.038 nan 8.210 nan 0.000 0.432 51 W N 2.011 123.346 121.300 0.057 0.000 2.417 51 W HA 0.680 5.339 4.660 -0.001 0.000 0.315 51 W C -0.627 175.942 176.519 0.083 0.000 1.045 51 W CA -0.968 56.413 57.345 0.060 0.000 1.221 51 W CB 1.804 31.294 29.460 0.050 0.000 1.309 51 W HN -0.299 nan 8.180 nan 0.000 0.453 52 V N 4.109 124.226 119.914 0.338 0.000 2.667 52 V HA 0.556 4.675 4.120 -0.001 0.000 0.308 52 V C -0.345 175.900 176.094 0.251 0.000 1.048 52 V CA -1.114 61.341 62.300 0.257 0.000 0.928 52 V CB 1.831 33.778 31.823 0.207 0.000 1.004 52 V HN 0.234 nan 8.190 nan 0.000 0.444 53 V N 2.766 122.809 119.914 0.215 0.000 2.495 53 V HA 0.715 4.835 4.120 -0.001 0.000 0.298 53 V C 0.008 176.206 176.094 0.174 0.000 1.031 53 V CA 0.021 62.432 62.300 0.184 0.000 0.871 53 V CB 1.755 33.674 31.823 0.161 0.000 0.988 53 V HN 0.965 nan 8.190 nan 0.000 0.432 54 S N 2.672 118.472 115.700 0.166 0.000 2.911 54 S HA 0.896 5.366 4.470 -0.001 0.000 0.319 54 S C -0.662 173.989 174.600 0.084 0.000 1.154 54 S CA 0.057 58.350 58.200 0.156 0.000 0.857 54 S CB 1.819 65.177 63.200 0.264 0.000 1.279 54 S HN 1.106 nan 8.310 nan 0.000 0.593 55 A N 0.795 123.620 122.820 0.008 0.000 2.274 55 A HA 0.732 5.052 4.320 -0.001 0.000 0.309 55 A C 1.136 178.646 177.584 -0.123 0.000 1.226 55 A CA 0.123 52.080 52.037 -0.134 0.000 0.853 55 A CB 0.393 19.222 19.000 -0.286 0.000 1.146 55 A HN 1.240 nan 8.150 nan 0.000 0.518 56 A N 2.066 124.770 122.820 -0.193 0.000 1.869 56 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 56 A C 1.913 179.417 177.584 -0.132 0.000 1.203 56 A CA 2.148 54.032 52.037 -0.254 0.000 0.638 56 A CB -1.384 17.054 19.000 -0.937 0.000 0.831 56 A HN 1.216 nan 8.150 nan 0.000 0.450 57 H N -1.344 117.592 119.070 -0.223 0.000 2.518 57 H HA -0.158 4.398 4.556 -0.001 0.000 0.294 57 H C 1.689 177.001 175.328 -0.027 0.000 1.083 57 H CA 1.445 57.511 56.048 0.029 0.000 1.264 57 H CB -0.951 28.839 29.762 0.047 0.000 1.370 57 H HN 0.423 nan 8.280 nan 0.000 0.560 58 c N 0.922 119.160 118.600 -0.604 0.000 2.485 58 c HA 0.096 4.665 4.570 -0.001 0.000 0.283 58 c C 0.307 173.820 174.090 -0.962 0.000 1.478 58 c CA 0.071 55.912 56.329 -0.813 0.000 1.741 58 c CB -2.007 39.836 42.510 -1.112 0.000 1.675 58 c HN 0.319 nan 8.230 nan 0.000 0.573 59 F N 0.272 120.204 119.950 -0.031 0.000 2.561 59 F HA 0.332 4.858 4.527 -0.001 0.000 0.321 59 F C 0.366 176.208 175.800 0.070 0.000 1.065 59 F CA -1.243 56.736 58.000 -0.035 0.000 0.934 59 F CB 0.261 39.277 39.000 0.026 0.000 1.215 59 F HN -0.117 nan 8.300 nan 0.000 0.471 60 N N 1.509 120.167 118.700 -0.069 0.000 3.044 60 N HA -0.247 4.492 4.740 -0.001 0.000 0.308 60 N C -0.419 175.086 175.510 -0.009 0.000 1.097 60 N CA 0.490 53.548 53.050 0.013 0.000 0.828 60 N CB -0.477 38.005 38.487 -0.009 0.000 0.968 60 N HN 0.651 nan 8.380 nan 0.000 0.623 61 W N 0.530 121.850 121.300 0.033 0.000 3.378 61 W HA 0.020 4.680 4.660 -0.001 0.000 0.314 61 W C 1.567 178.092 176.519 0.011 0.000 1.275 61 W CA -0.247 57.118 57.345 0.034 0.000 1.624 61 W CB -0.359 29.117 29.460 0.027 0.000 0.974 61 W HN 0.388 nan 8.180 nan 0.000 0.762 62 R N -1.706 118.872 120.500 0.129 0.000 2.470 62 R HA 0.085 4.425 4.340 -0.001 0.000 0.210 62 R C 1.104 177.415 176.300 0.018 0.000 0.873 62 R CA 0.140 56.280 56.100 0.066 0.000 1.015 62 R CB -0.214 30.116 30.300 0.049 0.000 1.348 62 R HN 0.003 nan 8.270 nan 0.000 0.650 63 N N 1.131 119.831 118.700 0.001 0.000 2.461 63 N HA 0.010 4.750 4.740 -0.001 0.000 0.188 63 N C -0.229 175.267 175.510 -0.024 0.000 1.134 63 N CA 0.194 53.231 53.050 -0.021 0.000 0.878 63 N CB 0.290 38.757 38.487 -0.034 0.000 0.972 63 N HN -0.027 nan 8.380 nan 0.000 0.456 64 L N 2.123 123.341 121.223 -0.008 0.000 2.600 64 L HA 0.206 4.546 4.340 -0.001 0.000 0.278 64 L C -0.312 176.572 176.870 0.024 0.000 1.139 64 L CA 0.520 55.366 54.840 0.009 0.000 0.933 64 L CB -1.007 41.083 42.059 0.051 0.000 1.266 64 L HN 0.140 nan 8.230 nan 0.000 0.471 65 I N 3.845 124.420 120.570 0.008 0.000 2.493 65 I HA 0.470 4.639 4.170 -0.001 0.000 0.298 65 I C 0.105 176.234 176.117 0.021 0.000 0.998 65 I CA -0.572 60.733 61.300 0.008 0.000 1.137 65 I CB 1.989 39.977 38.000 -0.020 0.000 1.310 65 I HN 0.627 nan 8.210 nan 0.000 0.445 66 A N 6.246 129.087 122.820 0.035 0.000 2.287 66 A HA 0.746 5.065 4.320 -0.001 0.000 0.317 66 A C -0.868 176.738 177.584 0.037 0.000 1.220 66 A CA -0.467 51.602 52.037 0.053 0.000 0.835 66 A CB 1.020 20.068 19.000 0.080 0.000 1.180 66 A HN 0.427 nan 8.150 nan 0.000 0.500 67 V N 4.227 124.159 119.914 0.029 0.000 2.378 67 V HA 0.425 4.544 4.120 -0.001 0.000 0.288 67 V C -0.519 175.616 176.094 0.069 0.000 1.016 67 V CA -0.314 61.997 62.300 0.018 0.000 0.840 67 V CB 0.883 32.678 31.823 -0.047 0.000 0.994 67 V HN 0.789 nan 8.190 nan 0.000 0.431 68 L N 2.993 124.264 121.223 0.080 0.000 2.332 68 L HA 0.894 5.233 4.340 -0.001 0.000 0.269 68 L C 1.319 178.253 176.870 0.107 0.000 1.016 68 L CA 0.879 55.788 54.840 0.114 0.000 0.809 68 L CB 1.373 43.496 42.059 0.106 0.000 1.280 68 L HN 0.804 nan 8.230 nan 0.000 0.447 69 G N 0.023 108.901 108.800 0.131 0.000 2.245 69 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.264 69 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.264 69 G C 0.415 175.421 174.900 0.177 0.000 0.985 69 G CA 0.424 45.607 45.100 0.138 0.000 0.625 69 G HN 0.635 nan 8.290 nan 0.000 0.536 70 E N -0.005 120.313 120.200 0.196 0.000 2.436 70 E HA 0.449 4.798 4.350 -0.001 0.000 0.262 70 E C 0.872 177.758 176.600 0.476 0.000 1.063 70 E CA 0.919 57.456 56.400 0.229 0.000 0.944 70 E CB 0.376 30.121 29.700 0.075 0.000 0.950 70 E HN 0.698 nan 8.360 nan 0.000 0.444 71 H N 0.825 120.106 119.070 0.353 0.000 2.040 71 H HA 0.203 4.758 4.556 -0.001 0.000 0.152 71 H C -1.092 174.480 175.328 0.407 0.000 0.955 71 H CA 0.268 56.553 56.048 0.395 0.000 0.849 71 H CB 0.302 30.178 29.762 0.190 0.000 0.800 71 H HN 0.428 nan 8.280 nan 0.000 0.375 72 D N 1.543 121.945 120.400 0.004 0.000 2.462 72 D HA 0.171 4.810 4.640 -0.001 0.000 0.245 72 D C 1.003 177.289 176.300 -0.024 0.000 1.122 72 D CA -0.337 53.613 54.000 -0.084 0.000 0.864 72 D CB 1.234 42.007 40.800 -0.044 0.000 1.098 72 D HN 0.454 nan 8.370 nan 0.000 0.541 73 L N 1.849 123.031 121.223 -0.069 0.000 2.362 73 L HA -0.076 4.263 4.340 -0.001 0.000 0.219 73 L C 2.029 178.879 176.870 -0.033 0.000 1.134 73 L CA 0.307 55.082 54.840 -0.109 0.000 0.807 73 L CB -0.428 41.496 42.059 -0.225 0.000 0.927 73 L HN 0.215 nan 8.230 nan 0.000 0.447 74 S N 0.214 115.876 115.700 -0.062 0.000 2.343 74 S HA -0.134 4.336 4.470 -0.001 0.000 0.212 74 S C 0.882 175.308 174.600 -0.290 0.000 1.033 74 S CA 0.962 59.103 58.200 -0.099 0.000 1.004 74 S CB -0.290 62.860 63.200 -0.083 0.000 0.977 74 S HN 0.615 nan 8.310 nan 0.000 0.427 75 E N 1.668 121.686 120.200 -0.302 0.000 2.342 75 E HA 0.148 4.497 4.350 -0.001 0.000 0.257 75 E C -0.941 175.362 176.600 -0.495 0.000 1.150 75 E CA -0.545 55.553 56.400 -0.503 0.000 0.926 75 E CB 0.221 29.793 29.700 -0.213 0.000 1.074 75 E HN 0.414 nan 8.360 nan 0.000 0.449 76 H N 1.375 120.441 119.070 -0.007 0.000 2.348 76 H HA 0.161 4.716 4.556 -0.001 0.000 0.232 76 H C -0.923 174.399 175.328 -0.009 0.000 1.419 76 H CA -0.766 55.275 56.048 -0.012 0.000 1.416 76 H CB -0.588 29.160 29.762 -0.023 0.000 1.510 76 H HN 0.639 nan 8.280 nan 0.000 0.507 77 D N 0.158 120.596 120.400 0.064 0.000 2.312 77 D HA 0.036 4.675 4.640 -0.001 0.000 0.244 77 D C 1.551 177.860 176.300 0.016 0.000 1.328 77 D CA -0.195 53.820 54.000 0.025 0.000 0.965 77 D CB 0.577 41.380 40.800 0.005 0.000 1.140 77 D HN 0.297 nan 8.370 nan 0.000 0.523 78 G N -1.596 107.189 108.800 -0.025 0.000 3.371 78 G HA2 0.022 3.981 3.960 -0.001 0.000 0.248 78 G HA3 0.022 3.981 3.960 -0.001 0.000 0.248 78 G C 0.302 175.162 174.900 -0.066 0.000 1.161 78 G CA -0.281 44.798 45.100 -0.034 0.000 0.796 78 G HN 0.394 nan 8.290 nan 0.000 0.539 79 D N 0.500 120.842 120.400 -0.096 0.000 2.339 79 D HA 0.064 4.703 4.640 -0.001 0.000 0.217 79 D C 0.617 176.898 176.300 -0.031 0.000 1.050 79 D CA 0.268 54.188 54.000 -0.134 0.000 0.856 79 D CB 0.665 41.262 40.800 -0.338 0.000 0.922 79 D HN 0.311 nan 8.370 nan 0.000 0.518 80 E N 0.764 120.963 120.200 -0.001 0.000 2.392 80 E HA 0.307 4.656 4.350 -0.001 0.000 0.256 80 E C 0.026 176.633 176.600 0.011 0.000 1.145 80 E CA 0.124 56.536 56.400 0.020 0.000 0.929 80 E CB 0.762 30.470 29.700 0.014 0.000 0.998 80 E HN -0.051 nan 8.360 nan 0.000 0.442 81 Q N 0.448 120.259 119.800 0.018 0.000 2.334 81 Q HA 0.360 4.699 4.340 -0.001 0.000 0.249 81 Q C -1.312 174.696 176.000 0.015 0.000 0.909 81 Q CA -0.379 55.433 55.803 0.016 0.000 0.823 81 Q CB 2.031 30.786 28.738 0.027 0.000 1.353 81 Q HN 0.397 nan 8.270 nan 0.000 0.433 82 S N 1.942 117.644 115.700 0.003 0.000 2.646 82 S HA 0.641 5.110 4.470 -0.001 0.000 0.276 82 S C -0.425 174.184 174.600 0.015 0.000 1.222 82 S CA -0.749 57.452 58.200 0.002 0.000 1.014 82 S CB 0.803 63.994 63.200 -0.015 0.000 0.991 82 S HN 0.348 nan 8.310 nan 0.000 0.533 83 R N 1.512 122.025 120.500 0.021 0.000 2.572 83 R HA 0.210 4.550 4.340 -0.001 0.000 0.273 83 R C -1.497 174.827 176.300 0.040 0.000 1.168 83 R CA -0.659 55.463 56.100 0.036 0.000 1.021 83 R CB 1.209 31.530 30.300 0.036 0.000 1.249 83 R HN 0.578 nan 8.270 nan 0.000 0.423 84 R N 0.743 121.269 120.500 0.042 0.000 2.522 84 R HA 0.129 4.468 4.340 -0.001 0.000 0.284 84 R C 0.302 176.635 176.300 0.055 0.000 1.032 84 R CA -0.106 56.009 56.100 0.025 0.000 1.049 84 R CB 0.244 30.521 30.300 -0.039 0.000 0.956 84 R HN 0.205 nan 8.270 nan 0.000 0.422 85 V N 4.185 124.135 119.914 0.060 0.000 2.421 85 V HA 0.020 4.139 4.120 -0.001 0.000 0.271 85 V C 1.344 177.487 176.094 0.082 0.000 1.031 85 V CA 0.660 63.007 62.300 0.078 0.000 1.032 85 V CB 0.430 32.318 31.823 0.108 0.000 1.009 85 V HN 1.027 nan 8.190 nan 0.000 0.477 86 A N 4.587 127.449 122.820 0.069 0.000 1.832 86 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 86 A C 1.123 178.746 177.584 0.065 0.000 1.200 86 A CA 1.117 53.200 52.037 0.077 0.000 0.610 86 A CB -0.055 18.980 19.000 0.058 0.000 0.842 86 A HN 0.744 nan 8.150 nan 0.000 0.444 87 Q N -1.107 118.721 119.800 0.048 0.000 2.394 87 Q HA 0.581 4.921 4.340 -0.001 0.000 0.273 87 Q C -2.080 173.960 176.000 0.067 0.000 1.089 87 Q CA -0.604 55.230 55.803 0.052 0.000 0.812 87 Q CB 2.351 31.114 28.738 0.042 0.000 1.353 87 Q HN 0.154 nan 8.270 nan 0.000 0.438 88 V N 5.344 125.286 119.914 0.046 0.000 2.350 88 V HA 0.457 4.577 4.120 -0.001 0.000 0.285 88 V C -0.572 175.505 176.094 -0.028 0.000 1.014 88 V CA -0.456 61.832 62.300 -0.020 0.000 0.831 88 V CB 1.256 33.099 31.823 0.033 0.000 1.000 88 V HN 0.663 nan 8.190 nan 0.000 0.433 89 I N 6.748 127.325 120.570 0.011 0.000 2.378 89 I HA 0.627 4.797 4.170 -0.001 0.000 0.291 89 I C -0.243 175.978 176.117 0.174 0.000 0.992 89 I CA -0.605 60.739 61.300 0.073 0.000 1.154 89 I CB 1.671 39.700 38.000 0.047 0.000 1.315 89 I HN 0.575 nan 8.210 nan 0.000 0.448 90 I N 3.982 124.691 120.570 0.231 0.000 2.892 90 I HA 0.682 4.851 4.170 -0.001 0.000 0.306 90 I C -2.723 173.594 176.117 0.334 0.000 1.078 90 I CA -2.641 58.810 61.300 0.251 0.000 1.032 90 I CB 2.334 40.433 38.000 0.164 0.000 1.229 90 I HN 0.229 nan 8.210 nan 0.000 0.435 91 P HA 0.018 nan 4.420 nan 0.000 0.268 91 P C 0.691 178.034 177.300 0.072 0.000 1.205 91 P CA 0.022 63.068 63.100 -0.090 0.000 0.771 91 P CB 1.206 32.508 31.700 -0.663 0.000 0.858 92 S N 1.798 117.579 115.700 0.136 0.000 2.387 92 S HA -0.182 4.287 4.470 -0.001 0.000 0.230 92 S C 1.606 176.199 174.600 -0.012 0.000 1.035 92 S CA 1.989 60.243 58.200 0.091 0.000 1.014 92 S CB -1.955 61.316 63.200 0.117 0.000 0.836 92 S HN 0.666 nan 8.310 nan 0.000 0.466 93 T N -2.347 112.123 114.554 -0.140 0.000 3.148 93 T HA 0.122 4.471 4.350 -0.001 0.000 0.253 93 T C 0.319 174.907 174.700 -0.187 0.000 1.134 93 T CA -0.393 61.544 62.100 -0.271 0.000 1.051 93 T CB -0.759 67.742 68.868 -0.612 0.000 0.959 93 T HN 0.448 nan 8.240 nan 0.000 0.525 94 Y N 2.051 122.249 120.300 -0.170 0.000 2.377 94 Y HA 0.462 5.011 4.550 -0.001 0.000 0.330 94 Y C -0.672 175.223 175.900 -0.008 0.000 1.108 94 Y CA -1.822 56.253 58.100 -0.041 0.000 1.308 94 Y CB 0.730 39.180 38.460 -0.017 0.000 1.216 94 Y HN -0.040 nan 8.280 nan 0.000 0.518 95 V N 9.831 129.326 119.914 -0.698 0.000 2.284 95 V HA 0.259 4.379 4.120 -0.001 0.000 0.274 95 V C -2.137 173.411 176.094 -0.910 0.000 1.023 95 V CA -2.078 59.843 62.300 -0.631 0.000 0.808 95 V CB 0.769 32.433 31.823 -0.264 0.000 1.035 95 V HN 0.766 nan 8.190 nan 0.000 0.445 96 P HA -0.051 nan 4.420 nan 0.000 0.259 96 P C 1.014 178.206 177.300 -0.179 0.000 1.155 96 P CA 1.812 64.643 63.100 -0.448 0.000 0.759 96 P CB 0.505 32.133 31.700 -0.119 0.000 0.753 97 G N 1.695 110.490 108.800 -0.009 0.000 2.213 97 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.236 97 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.236 97 G C 0.262 175.124 174.900 -0.065 0.000 0.991 97 G CA 0.368 45.453 45.100 -0.026 0.000 0.629 97 G HN 0.923 nan 8.290 nan 0.000 0.517 98 T N -2.568 111.947 114.554 -0.065 0.000 2.938 98 T HA 0.646 4.996 4.350 -0.001 0.000 0.285 98 T C 1.540 176.202 174.700 -0.063 0.000 1.028 98 T CA 0.969 63.011 62.100 -0.096 0.000 1.005 98 T CB 1.548 70.359 68.868 -0.096 0.000 1.157 98 T HN 0.844 nan 8.240 nan 0.000 0.550 99 T N -1.870 112.551 114.554 -0.220 0.000 3.054 99 T HA 0.137 4.487 4.350 -0.001 0.000 0.259 99 T C 0.751 175.428 174.700 -0.038 0.000 1.092 99 T CA 0.030 61.932 62.100 -0.331 0.000 1.121 99 T CB -0.672 67.661 68.868 -0.893 0.000 0.912 99 T HN 0.640 nan 8.240 nan 0.000 0.489 100 N N 1.016 119.741 118.700 0.041 0.000 2.503 100 N HA 0.007 4.747 4.740 -0.001 0.000 0.267 100 N C -0.678 174.939 175.510 0.178 0.000 1.214 100 N CA -0.452 52.649 53.050 0.085 0.000 0.959 100 N CB 0.085 38.641 38.487 0.114 0.000 1.142 100 N HN 0.357 nan 8.380 nan 0.000 0.455 101 H N 0.398 119.485 119.070 0.029 0.000 2.592 101 H HA -0.179 4.377 4.556 -0.001 0.000 0.323 101 H C -0.921 174.256 175.328 -0.251 0.000 1.117 101 H CA 0.419 56.384 56.048 -0.137 0.000 1.120 101 H CB -1.031 28.634 29.762 -0.162 0.000 1.561 101 H HN 0.583 nan 8.280 nan 0.000 0.409 102 D N 1.453 121.733 120.400 -0.199 0.000 2.522 102 D HA 0.476 5.115 4.640 -0.001 0.000 0.218 102 D C 0.097 176.194 176.300 -0.337 0.000 1.149 102 D CA -0.191 53.644 54.000 -0.275 0.000 0.981 102 D CB -0.245 40.543 40.800 -0.019 0.000 1.041 102 D HN 0.511 nan 8.370 nan 0.000 0.518 103 I N 0.970 121.277 120.570 -0.438 0.000 2.842 103 I HA 0.642 4.811 4.170 -0.001 0.000 0.297 103 I C -1.951 174.054 176.117 -0.186 0.000 1.380 103 I CA -0.626 60.466 61.300 -0.348 0.000 1.018 103 I CB 1.818 39.443 38.000 -0.625 0.000 1.311 103 I HN 0.265 nan 8.210 nan 0.000 0.439 104 A N 6.141 128.955 122.820 -0.010 0.000 2.449 104 A HA 0.767 5.086 4.320 -0.001 0.000 0.302 104 A C -2.144 175.526 177.584 0.143 0.000 1.048 104 A CA -0.480 51.607 52.037 0.083 0.000 0.708 104 A CB 1.853 20.896 19.000 0.072 0.000 1.274 104 A HN 0.606 nan 8.150 nan 0.000 0.410 105 L N 2.630 123.950 121.223 0.161 0.000 2.294 105 L HA 0.682 5.021 4.340 -0.001 0.000 0.283 105 L C -1.445 175.543 176.870 0.197 0.000 1.015 105 L CA -0.405 54.534 54.840 0.164 0.000 0.831 105 L CB 0.691 42.777 42.059 0.046 0.000 1.217 105 L HN 0.573 nan 8.230 nan 0.000 0.420 106 L N 4.948 126.311 121.223 0.234 0.000 2.379 106 L HA 0.603 4.942 4.340 -0.001 0.000 0.269 106 L C 0.143 177.170 176.870 0.262 0.000 1.084 106 L CA -0.020 54.938 54.840 0.197 0.000 0.802 106 L CB 1.237 43.391 42.059 0.160 0.000 1.175 106 L HN 0.617 nan 8.230 nan 0.000 0.448 107 R N 2.364 122.918 120.500 0.089 0.000 2.621 107 R HA 0.667 5.007 4.340 -0.001 0.000 0.292 107 R C -1.584 174.640 176.300 -0.128 0.000 0.969 107 R CA -0.659 55.324 56.100 -0.196 0.000 0.887 107 R CB 1.160 31.248 30.300 -0.353 0.000 1.180 107 R HN 0.588 nan 8.270 nan 0.000 0.450 108 L N 3.364 124.476 121.223 -0.184 0.000 2.357 108 L HA 0.275 4.615 4.340 -0.001 0.000 0.273 108 L C 1.273 178.107 176.870 -0.059 0.000 1.080 108 L CA -0.782 54.016 54.840 -0.069 0.000 0.803 108 L CB 1.238 43.264 42.059 -0.054 0.000 1.174 108 L HN 0.800 nan 8.230 nan 0.000 0.443 109 H N 0.795 119.819 119.070 -0.077 0.000 2.387 109 H HA -0.049 4.507 4.556 -0.001 0.000 0.299 109 H C -0.065 175.217 175.328 -0.077 0.000 1.099 109 H CA 1.571 57.579 56.048 -0.067 0.000 1.315 109 H CB 0.447 30.187 29.762 -0.035 0.000 1.380 109 H HN 0.422 nan 8.280 nan 0.000 0.513 110 Q N 0.173 119.928 119.800 -0.075 0.000 2.345 110 Q HA 0.280 4.620 4.340 -0.001 0.000 0.275 110 Q C -2.693 173.259 176.000 -0.079 0.000 1.063 110 Q CA -2.223 53.508 55.803 -0.121 0.000 0.819 110 Q CB 2.526 31.217 28.738 -0.079 0.000 1.356 110 Q HN 0.191 nan 8.270 nan 0.000 0.418 111 P HA 0.007 nan 4.420 nan 0.000 0.268 111 P C 0.056 177.344 177.300 -0.020 0.000 1.208 111 P CA -0.116 62.948 63.100 -0.060 0.000 0.777 111 P CB 0.607 32.273 31.700 -0.055 0.000 0.875 112 V N 0.552 120.468 119.914 0.003 0.000 2.997 112 V HA 0.387 4.507 4.120 -0.001 0.000 0.311 112 V C -0.035 176.076 176.094 0.027 0.000 1.066 112 V CA -0.707 61.607 62.300 0.023 0.000 1.039 112 V CB 1.331 33.181 31.823 0.044 0.000 1.081 112 V HN 0.240 nan 8.190 nan 0.000 0.467 113 V N 4.394 124.326 119.914 0.030 0.000 2.406 113 V HA 0.302 4.421 4.120 -0.001 0.000 0.272 113 V C 0.413 176.534 176.094 0.045 0.000 1.043 113 V CA -0.499 61.820 62.300 0.031 0.000 0.915 113 V CB 1.029 32.866 31.823 0.024 0.000 0.988 113 V HN 0.749 nan 8.190 nan 0.000 0.466 114 L N 6.038 127.290 121.223 0.049 0.000 2.455 114 L HA 0.410 4.749 4.340 -0.001 0.000 0.272 114 L C 0.599 177.501 176.870 0.054 0.000 1.174 114 L CA 0.562 55.438 54.840 0.059 0.000 0.869 114 L CB 0.867 42.962 42.059 0.061 0.000 1.130 114 L HN 0.938 nan 8.230 nan 0.000 0.474 115 T N -2.221 112.371 114.554 0.063 0.000 2.762 115 T HA 0.190 4.539 4.350 -0.001 0.000 0.301 115 T C 0.318 175.061 174.700 0.071 0.000 1.299 115 T CA -0.814 61.329 62.100 0.072 0.000 1.005 115 T CB 1.425 70.346 68.868 0.089 0.000 1.377 115 T HN 0.387 nan 8.240 nan 0.000 0.504 116 D N -0.130 120.321 120.400 0.084 0.000 2.357 116 D HA -0.025 4.614 4.640 -0.001 0.000 0.216 116 D C 0.981 177.176 176.300 -0.176 0.000 0.973 116 D CA 1.457 55.446 54.000 -0.018 0.000 0.912 116 D CB -0.168 40.626 40.800 -0.010 0.000 0.900 116 D HN 0.664 nan 8.370 nan 0.000 0.501 117 H N -1.966 117.073 119.070 -0.051 0.000 2.755 117 H HA 0.352 4.907 4.556 -0.001 0.000 0.273 117 H C -0.442 174.852 175.328 -0.057 0.000 1.055 117 H CA -0.072 55.934 56.048 -0.070 0.000 1.191 117 H CB 1.041 30.775 29.762 -0.046 0.000 1.536 117 H HN -0.174 nan 8.280 nan 0.000 0.529 118 V N 1.577 121.528 119.914 0.061 0.000 2.498 118 V HA 0.358 4.477 4.120 -0.001 0.000 0.283 118 V C -0.956 175.176 176.094 0.064 0.000 1.015 118 V CA -0.714 61.621 62.300 0.058 0.000 0.867 118 V CB 1.880 33.752 31.823 0.081 0.000 1.025 118 V HN -0.087 nan 8.190 nan 0.000 0.441 119 V N 6.421 126.379 119.914 0.074 0.000 2.841 119 V HA 0.621 4.741 4.120 -0.001 0.000 0.310 119 V C -2.430 173.841 176.094 0.295 0.000 1.090 119 V CA -1.809 60.582 62.300 0.152 0.000 0.930 119 V CB 3.130 35.034 31.823 0.134 0.000 1.014 119 V HN 0.620 nan 8.190 nan 0.000 0.425 120 P HA 0.385 nan 4.420 nan 0.000 0.279 120 P C -1.077 176.397 177.300 0.289 0.000 1.252 120 P CA -0.448 62.825 63.100 0.288 0.000 0.811 120 P CB 1.780 33.594 31.700 0.191 0.000 1.035 121 L N 2.023 123.324 121.223 0.130 0.000 2.343 121 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 121 L C -0.427 176.374 176.870 -0.115 0.000 1.056 121 L CA -0.450 54.237 54.840 -0.254 0.000 0.804 121 L CB 0.781 42.525 42.059 -0.526 0.000 1.203 121 L HN 0.437 nan 8.230 nan 0.000 0.440 122 C N 4.129 123.316 119.300 -0.187 0.000 2.601 122 C HA 0.328 4.788 4.460 -0.001 0.000 0.409 122 C C 0.277 175.302 174.990 0.057 0.000 1.293 122 C CA -0.709 58.259 59.018 -0.083 0.000 2.101 122 C CB 0.093 27.685 27.740 -0.247 0.000 2.639 122 C HN 0.643 nan 8.230 nan 0.000 0.592 123 L N 7.382 128.674 121.223 0.115 0.000 2.314 123 L HA 0.403 4.742 4.340 -0.001 0.000 0.275 123 L C -1.558 175.445 176.870 0.222 0.000 1.068 123 L CA -1.726 53.211 54.840 0.161 0.000 0.894 123 L CB -0.021 42.108 42.059 0.118 0.000 1.275 123 L HN 0.549 nan 8.230 nan 0.000 0.432 124 P HA -0.047 nan 4.420 nan 0.000 0.269 124 P C -0.502 176.937 177.300 0.231 0.000 1.211 124 P CA -0.027 63.309 63.100 0.393 0.000 0.781 124 P CB 0.648 32.605 31.700 0.427 0.000 0.877 125 E N 0.822 121.134 120.200 0.188 0.000 2.384 125 E HA -0.029 4.321 4.350 -0.001 0.000 0.266 125 E C 1.502 178.185 176.600 0.138 0.000 1.012 125 E CA -0.187 56.287 56.400 0.123 0.000 0.901 125 E CB 0.642 30.381 29.700 0.064 0.000 0.967 125 E HN 0.403 nan 8.360 nan 0.000 0.435 126 R N 2.182 122.741 120.500 0.098 0.000 2.115 126 R HA -0.219 4.120 4.340 -0.001 0.000 0.239 126 R C 1.727 178.051 176.300 0.041 0.000 1.133 126 R CA 2.693 58.837 56.100 0.072 0.000 0.935 126 R CB -0.613 29.724 30.300 0.062 0.000 0.853 126 R HN 0.662 nan 8.270 nan 0.000 0.433 127 T N 0.831 115.409 114.554 0.041 0.000 2.592 127 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 127 T C 1.044 175.752 174.700 0.013 0.000 1.060 127 T CA 1.305 63.416 62.100 0.018 0.000 1.167 127 T CB -0.791 68.094 68.868 0.028 0.000 0.863 127 T HN 0.296 nan 8.240 nan 0.000 0.431 128 F N 3.341 123.211 119.950 -0.134 0.000 2.629 128 F HA 0.361 4.887 4.527 -0.002 0.000 0.369 128 F C 0.162 175.804 175.800 -0.263 0.000 1.125 128 F CA -0.388 57.478 58.000 -0.223 0.000 1.330 128 F CB 0.002 38.857 39.000 -0.242 0.000 1.071 128 F HN 0.134 nan 8.300 nan 0.000 0.595 135 F N 0.673 120.604 119.950 -0.032 0.000 2.440 135 F HA 0.786 5.313 4.527 0.000 0.000 0.328 135 F C -0.102 175.684 175.800 -0.023 0.000 1.070 135 F CA -0.315 57.676 58.000 -0.016 0.000 1.011 135 F CB 2.325 41.339 39.000 0.025 0.000 1.226 135 F HN -0.068 nan 8.300 nan 0.000 0.491 136 S N 1.074 116.865 115.700 0.153 0.000 2.547 136 S HA 0.584 5.053 4.470 -0.001 0.000 0.270 136 S C -1.334 173.247 174.600 -0.031 0.000 1.150 136 S CA -0.817 57.371 58.200 -0.021 0.000 0.850 136 S CB 1.522 64.440 63.200 -0.471 0.000 1.118 136 S HN 0.406 nan 8.310 nan 0.000 0.461 137 L N 2.300 123.578 121.223 0.091 0.000 2.289 137 L HA 0.657 4.996 4.340 -0.001 0.000 0.285 137 L C -0.582 176.313 176.870 0.040 0.000 1.049 137 L CA -0.756 54.136 54.840 0.087 0.000 0.804 137 L CB 1.070 43.208 42.059 0.131 0.000 1.195 137 L HN 0.321 nan 8.230 nan 0.000 0.428 138 V N 1.648 121.603 119.914 0.067 0.000 2.732 138 V HA 0.796 4.915 4.120 -0.001 0.000 0.310 138 V C -0.004 176.156 176.094 0.110 0.000 1.053 138 V CA -0.450 61.939 62.300 0.148 0.000 0.957 138 V CB 1.787 33.756 31.823 0.243 0.000 1.018 138 V HN 0.938 nan 8.190 nan 0.000 0.452 139 S N 1.103 116.864 115.700 0.101 0.000 2.552 139 S HA 0.936 5.406 4.470 -0.001 0.000 0.272 139 S C -0.587 173.980 174.600 -0.055 0.000 1.150 139 S CA -0.049 58.145 58.200 -0.009 0.000 0.849 139 S CB 1.773 64.934 63.200 -0.065 0.000 1.113 139 S HN 1.876 nan 8.310 nan 0.000 0.458 140 G N 0.205 108.896 108.800 -0.181 0.000 2.322 140 G HA2 0.421 4.381 3.960 -0.001 0.000 0.295 140 G HA3 0.421 4.381 3.960 -0.001 0.000 0.295 140 G C -1.258 173.491 174.900 -0.251 0.000 1.369 140 G CA -0.718 44.264 45.100 -0.197 0.000 0.821 140 G HN 0.667 nan 8.290 nan 0.000 0.536 141 W N 1.394 122.707 121.300 0.021 0.000 3.305 141 W HA 0.357 5.017 4.660 -0.001 0.000 0.392 141 W C 1.204 177.726 176.519 0.004 0.000 1.121 141 W CA -0.120 57.226 57.345 0.002 0.000 1.909 141 W CB 0.507 29.961 29.460 -0.011 0.000 1.065 141 W HN 0.807 nan 8.180 nan 0.000 0.714 142 G N 1.240 110.146 108.800 0.177 0.000 2.527 142 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.279 142 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.279 142 G C 0.065 175.018 174.900 0.089 0.000 1.374 142 G CA -0.410 44.762 45.100 0.120 0.000 1.053 142 G HN 0.093 nan 8.290 nan 0.000 0.539 143 Q N -1.031 118.808 119.800 0.064 0.000 2.364 143 Q HA 0.176 4.515 4.340 -0.001 0.000 0.267 143 Q C 1.086 177.111 176.000 0.041 0.000 0.999 143 Q CA -0.114 55.717 55.803 0.048 0.000 0.886 143 Q CB 1.049 29.809 28.738 0.037 0.000 1.243 143 Q HN 0.382 nan 8.270 nan 0.000 0.415 144 L N 2.010 123.253 121.223 0.033 0.000 2.567 144 L HA 0.119 4.458 4.340 -0.001 0.000 0.225 144 L C -0.078 176.803 176.870 0.018 0.000 1.119 144 L CA 0.266 55.120 54.840 0.023 0.000 0.871 144 L CB 0.209 42.279 42.059 0.019 0.000 1.036 144 L HN 0.449 nan 8.230 nan 0.000 0.459 145 L N -2.528 118.707 121.223 0.020 0.000 2.816 145 L HA 0.276 4.615 4.340 -0.001 0.000 0.262 145 L C 0.374 177.255 176.870 0.019 0.000 1.106 145 L CA -0.274 54.575 54.840 0.016 0.000 0.973 145 L CB 0.657 42.723 42.059 0.011 0.000 1.570 145 L HN -0.291 nan 8.230 nan 0.000 0.379 146 D N -0.078 120.331 120.400 0.015 0.000 1.865 146 D HA -0.040 4.599 4.640 -0.001 0.000 0.279 146 D C 0.573 176.881 176.300 0.014 0.000 1.015 146 D CA 0.372 54.381 54.000 0.015 0.000 0.925 146 D CB 0.168 40.975 40.800 0.012 0.000 1.252 146 D HN 0.408 nan 8.370 nan 0.000 0.480 150 A N -0.438 122.392 122.820 0.016 0.000 2.287 150 A HA 0.788 5.107 4.320 -0.001 0.000 0.273 150 A C 0.988 178.590 177.584 0.031 0.000 1.091 150 A CA 0.680 52.728 52.037 0.020 0.000 0.817 150 A CB 0.072 19.082 19.000 0.016 0.000 1.069 150 A HN 1.871 nan 8.150 nan 0.000 0.492 151 T N -0.780 113.797 114.554 0.039 0.000 2.918 151 T HA 0.645 4.995 4.350 -0.001 0.000 0.283 151 T C 0.265 175.012 174.700 0.079 0.000 1.001 151 T CA -0.083 62.055 62.100 0.064 0.000 1.041 151 T CB 1.188 70.099 68.868 0.072 0.000 1.028 151 T HN 1.376 nan 8.240 nan 0.000 0.511 152 A N 1.271 124.163 122.820 0.120 0.000 2.425 152 A HA 0.542 4.861 4.320 -0.001 0.000 0.249 152 A C 1.077 178.791 177.584 0.217 0.000 1.084 152 A CA -0.727 51.393 52.037 0.137 0.000 0.781 152 A CB -0.204 18.861 19.000 0.108 0.000 1.019 152 A HN 0.951 nan 8.150 nan 0.000 0.490 153 L N 0.526 121.837 121.223 0.146 0.000 2.357 153 L HA 0.138 4.477 4.340 -0.001 0.000 0.211 153 L C 0.754 177.736 176.870 0.186 0.000 1.075 153 L CA 0.677 55.588 54.840 0.119 0.000 0.830 153 L CB -0.007 42.071 42.059 0.032 0.000 0.996 153 L HN 0.729 nan 8.230 nan 0.000 0.467 154 E N 0.944 121.210 120.200 0.110 0.000 2.179 154 E HA 0.252 4.602 4.350 -0.001 0.000 0.275 154 E C -0.905 175.626 176.600 -0.115 0.000 0.945 154 E CA -0.963 55.408 56.400 -0.048 0.000 0.792 154 E CB 2.363 31.982 29.700 -0.134 0.000 1.125 154 E HN -0.117 nan 8.360 nan 0.000 0.397 155 L N 3.886 124.924 121.223 -0.309 0.000 2.667 155 L HA -0.038 4.302 4.340 -0.001 0.000 0.278 155 L C -0.808 175.826 176.870 -0.393 0.000 1.217 155 L CA 0.996 55.371 54.840 -0.776 0.000 0.935 155 L CB 0.011 41.694 42.059 -0.626 0.000 1.193 155 L HN 0.501 nan 8.230 nan 0.000 0.493 156 M N 5.972 125.345 119.600 -0.379 0.000 2.363 156 M HA 0.462 4.941 4.480 -0.001 0.000 0.343 156 M C -0.564 175.640 176.300 -0.161 0.000 1.165 156 M CA -0.466 54.724 55.300 -0.185 0.000 1.046 156 M CB 1.375 33.909 32.600 -0.110 0.000 1.648 156 M HN 0.444 nan 8.290 nan 0.000 0.452 157 V N 4.573 124.432 119.914 -0.093 0.000 2.789 157 V HA 0.759 4.878 4.120 -0.001 0.000 0.311 157 V C -1.911 174.179 176.094 -0.007 0.000 1.073 157 V CA -0.805 61.463 62.300 -0.053 0.000 0.921 157 V CB 2.636 34.419 31.823 -0.067 0.000 1.009 157 V HN 0.791 nan 8.190 nan 0.000 0.426 158 L N 5.092 126.336 121.223 0.036 0.000 2.381 158 L HA 0.677 5.017 4.340 -0.001 0.000 0.268 158 L C -0.789 176.143 176.870 0.104 0.000 0.997 158 L CA -0.194 54.688 54.840 0.070 0.000 0.818 158 L CB 2.126 44.246 42.059 0.103 0.000 1.310 158 L HN 0.771 nan 8.230 nan 0.000 0.416 159 N N 3.081 121.857 118.700 0.127 0.000 2.469 159 N HA 0.598 5.337 4.740 -0.001 0.000 0.253 159 N C -1.139 174.598 175.510 0.378 0.000 0.970 159 N CA -0.384 52.775 53.050 0.181 0.000 0.940 159 N CB 1.059 39.581 38.487 0.058 0.000 1.128 159 N HN 0.510 nan 8.380 nan 0.000 0.503 160 V N 1.636 121.790 119.914 0.399 0.000 3.019 160 V HA 0.872 4.991 4.120 -0.001 0.000 0.317 160 V C -2.640 173.562 176.094 0.181 0.000 1.094 160 V CA -2.280 60.280 62.300 0.433 0.000 1.000 160 V CB 2.164 34.148 31.823 0.268 0.000 1.060 160 V HN 0.516 nan 8.190 nan 0.000 0.443 161 P HA 0.480 nan 4.420 nan 0.000 0.299 161 P C -1.240 175.843 177.300 -0.362 0.000 1.323 161 P CA -0.661 62.035 63.100 -0.674 0.000 0.896 161 P CB 2.123 33.254 31.700 -0.948 0.000 1.081 162 R N 2.659 122.955 120.500 -0.340 0.000 2.500 162 R HA 0.593 4.932 4.340 -0.001 0.000 0.277 162 R C -0.890 175.224 176.300 -0.311 0.000 1.026 162 R CA -0.419 55.520 56.100 -0.269 0.000 1.058 162 R CB 0.307 30.409 30.300 -0.330 0.000 1.078 162 R HN 0.322 nan 8.270 nan 0.000 0.509 163 L N 2.861 123.910 121.223 -0.289 0.000 2.350 163 L HA 0.497 4.836 4.340 -0.001 0.000 0.260 163 L C -0.159 176.574 176.870 -0.230 0.000 1.015 163 L CA -0.727 53.934 54.840 -0.298 0.000 0.821 163 L CB 1.686 43.491 42.059 -0.423 0.000 1.370 163 L HN 0.624 nan 8.230 nan 0.000 0.416 164 M N 0.070 119.552 119.600 -0.197 0.000 2.255 164 M HA 0.229 4.709 4.480 -0.001 0.000 0.336 164 M C 1.103 177.330 176.300 -0.121 0.000 1.135 164 M CA -0.352 54.859 55.300 -0.149 0.000 1.145 164 M CB 1.212 33.733 32.600 -0.133 0.000 1.473 164 M HN 0.735 nan 8.290 nan 0.000 0.462 165 T N 0.502 115.010 114.554 -0.077 0.000 2.778 165 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 165 T C 1.613 176.283 174.700 -0.050 0.000 1.050 165 T CA 1.590 63.661 62.100 -0.049 0.000 1.137 165 T CB -0.131 68.728 68.868 -0.015 0.000 0.860 165 T HN 0.617 nan 8.240 nan 0.000 0.468 166 Q N 0.662 120.428 119.800 -0.056 0.000 2.020 166 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 166 Q C 2.197 178.166 176.000 -0.052 0.000 0.982 166 Q CA 1.387 57.164 55.803 -0.044 0.000 0.838 166 Q CB -0.228 28.483 28.738 -0.045 0.000 0.899 166 Q HN 0.537 nan 8.270 nan 0.000 0.423 167 D N 0.417 120.766 120.400 -0.086 0.000 2.097 167 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 167 D C 2.046 178.275 176.300 -0.119 0.000 0.989 167 D CA 0.890 54.829 54.000 -0.101 0.000 0.827 167 D CB -0.459 40.255 40.800 -0.144 0.000 0.966 167 D HN 0.264 nan 8.370 nan 0.000 0.456 168 c N 1.175 119.665 118.600 -0.183 0.000 2.401 168 c HA -0.117 4.452 4.570 -0.001 0.000 0.276 168 c C 1.273 175.365 174.090 0.002 0.000 1.233 168 c CA 0.075 56.285 56.329 -0.199 0.000 1.753 168 c CB -1.087 41.321 42.510 -0.170 0.000 2.029 168 c HN 0.152 nan 8.230 nan 0.000 0.478 169 L N 2.314 123.544 121.223 0.011 0.000 2.416 169 L HA 0.279 4.618 4.340 -0.001 0.000 0.272 169 L C -1.039 175.862 176.870 0.051 0.000 1.161 169 L CA -1.274 53.596 54.840 0.051 0.000 0.845 169 L CB -0.697 41.385 42.059 0.038 0.000 1.119 169 L HN 0.287 nan 8.230 nan 0.000 0.464 176 I N 1.803 122.491 120.570 0.197 0.000 2.268 176 I HA 0.093 4.263 4.170 -0.001 0.000 0.290 176 I C 1.467 177.665 176.117 0.135 0.000 1.125 176 I CA -0.086 61.337 61.300 0.203 0.000 1.236 176 I CB -0.983 37.097 38.000 0.134 0.000 1.469 176 I HN 0.591 nan 8.210 nan 0.000 0.512 177 T N 2.198 116.844 114.554 0.153 0.000 2.701 177 T HA 0.070 4.420 4.350 -0.001 0.000 0.303 177 T C 1.220 175.941 174.700 0.036 0.000 1.030 177 T CA -0.469 61.698 62.100 0.113 0.000 1.010 177 T CB 0.922 69.902 68.868 0.187 0.000 1.007 177 T HN 0.584 nan 8.240 nan 0.000 0.532 178 E N 0.234 120.369 120.200 -0.109 0.000 2.382 178 E HA -0.057 4.293 4.350 -0.001 0.000 0.190 178 E C -0.356 175.932 176.600 -0.519 0.000 1.125 178 E CA 0.352 56.571 56.400 -0.302 0.000 0.929 178 E CB -0.624 28.838 29.700 -0.397 0.000 1.053 178 E HN 0.868 nan 8.360 nan 0.000 0.475 179 Y N 0.532 120.848 120.300 0.027 0.000 2.588 179 Y HA 0.342 4.891 4.550 -0.001 0.000 0.247 179 Y C 0.763 176.721 175.900 0.097 0.000 1.157 179 Y CA -0.407 57.726 58.100 0.056 0.000 1.215 179 Y CB 0.399 38.814 38.460 -0.074 0.000 1.245 179 Y HN 0.038 nan 8.280 nan 0.000 0.534 180 M N -0.333 119.359 119.600 0.154 0.000 2.575 180 M HA 0.720 5.199 4.480 -0.001 0.000 0.284 180 M C -1.571 174.778 176.300 0.082 0.000 1.253 180 M CA -1.077 54.259 55.300 0.059 0.000 0.861 180 M CB 3.021 35.692 32.600 0.117 0.000 1.733 180 M HN -0.043 nan 8.290 nan 0.000 0.462 181 F N -0.866 119.085 119.950 0.000 0.000 2.645 181 F HA 0.869 5.395 4.527 -0.001 0.000 0.310 181 F C -1.639 174.131 175.800 -0.050 0.000 1.102 181 F CA -1.407 56.559 58.000 -0.057 0.000 0.952 181 F CB 0.777 39.715 39.000 -0.104 0.000 1.326 181 F HN 0.774 nan 8.300 nan 0.000 0.456 182 c N 2.011 120.744 118.600 0.223 0.000 2.370 182 c HA 0.953 5.522 4.570 -0.001 0.000 0.354 182 c C 0.119 174.305 174.090 0.159 0.000 1.218 182 c CA -0.199 56.191 56.329 0.102 0.000 2.154 182 c CB 0.398 42.836 42.510 -0.121 0.000 2.391 182 c HN 1.128 nan 8.230 nan 0.000 0.540 183 A N 1.968 124.898 122.820 0.184 0.000 2.550 183 A HA 0.640 4.959 4.320 -0.001 0.000 0.282 183 A C -1.387 176.338 177.584 0.236 0.000 1.071 183 A CA -0.408 51.693 52.037 0.107 0.000 0.838 183 A CB 0.216 19.267 19.000 0.085 0.000 1.361 183 A HN 0.723 nan 8.150 nan 0.000 0.408 184 Y N 1.057 121.501 120.300 0.239 0.000 2.335 184 Y HA 0.447 4.996 4.550 -0.001 0.000 0.323 184 Y C 1.569 177.299 175.900 -0.283 0.000 1.224 184 Y CA -0.074 58.086 58.100 0.101 0.000 1.241 184 Y CB 1.678 40.186 38.460 0.080 0.000 1.235 184 Y HN 0.695 nan 8.280 nan 0.000 0.492 185 S N -1.384 114.108 115.700 -0.346 0.000 2.554 185 S HA -0.010 4.459 4.470 -0.001 0.000 0.226 185 S C 0.259 174.739 174.600 -0.201 0.000 0.980 185 S CA -0.107 57.746 58.200 -0.578 0.000 0.939 185 S CB -0.283 62.387 63.200 -0.883 0.000 0.832 185 S HN 0.734 nan 8.310 nan 0.000 0.486 186 D N 1.679 122.053 120.400 -0.042 0.000 2.561 186 D HA 0.234 4.874 4.640 -0.001 0.000 0.232 186 D C 0.981 177.277 176.300 -0.007 0.000 1.198 186 D CA -0.024 53.973 54.000 -0.006 0.000 0.826 186 D CB -0.626 40.202 40.800 0.046 0.000 0.992 186 D HN 0.420 nan 8.370 nan 0.000 0.490 187 G N 1.850 110.639 108.800 -0.018 0.000 2.314 187 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.292 187 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.292 187 G C 0.094 174.986 174.900 -0.014 0.000 1.059 187 G CA 0.182 45.277 45.100 -0.009 0.000 0.982 187 G HN 0.618 nan 8.290 nan 0.000 0.505 188 K N -0.186 120.136 120.400 -0.131 0.000 2.138 188 K HA 0.731 5.050 4.320 -0.001 0.000 0.251 188 K C -0.109 176.559 176.600 0.112 0.000 1.015 188 K CA -0.215 56.046 56.287 -0.043 0.000 0.917 188 K CB 1.527 33.953 32.500 -0.123 0.000 1.021 188 K HN 0.296 nan 8.250 nan 0.000 0.485 189 D N -0.584 119.893 120.400 0.129 0.000 2.926 189 D HA 0.046 4.686 4.640 -0.001 0.000 0.282 189 D C -1.278 175.119 176.300 0.163 0.000 1.201 189 D CA -0.356 53.762 54.000 0.195 0.000 0.735 189 D CB 0.865 41.766 40.800 0.168 0.000 1.257 189 D HN 0.605 nan 8.370 nan 0.000 0.428 190 S N -0.177 115.647 115.700 0.207 0.000 2.645 190 S HA 0.741 5.211 4.470 -0.001 0.000 0.266 190 S C 0.205 174.857 174.600 0.086 0.000 1.258 190 S CA -0.398 57.896 58.200 0.156 0.000 0.990 190 S CB 1.353 64.680 63.200 0.213 0.000 0.967 190 S HN 0.786 nan 8.310 nan 0.000 0.556 191 c N -0.061 118.578 118.600 0.064 0.000 3.274 191 c HA 0.544 5.113 4.570 -0.001 0.000 0.371 191 c C 1.881 175.999 174.090 0.046 0.000 2.432 191 c CA -0.490 55.867 56.329 0.046 0.000 1.291 191 c CB 0.598 43.135 42.510 0.045 0.000 2.851 191 c HN 1.187 nan 8.230 nan 0.000 0.456 192 K N 0.288 120.714 120.400 0.043 0.000 2.059 192 K HA -0.144 4.176 4.320 -0.001 0.000 0.212 192 K C 1.366 178.004 176.600 0.062 0.000 1.050 192 K CA 2.408 58.724 56.287 0.048 0.000 0.927 192 K CB -0.743 31.779 32.500 0.035 0.000 0.714 192 K HN 0.824 nan 8.250 nan 0.000 0.447 193 G N -0.228 108.611 108.800 0.066 0.000 2.985 193 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.209 193 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.209 193 G C 0.510 175.468 174.900 0.096 0.000 1.165 193 G CA 0.027 45.173 45.100 0.077 0.000 0.776 193 G HN 0.315 nan 8.290 nan 0.000 0.541 194 D N 0.565 121.017 120.400 0.087 0.000 2.305 194 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 194 D C 1.203 177.549 176.300 0.076 0.000 0.974 194 D CA 0.167 54.222 54.000 0.091 0.000 0.871 194 D CB 0.137 40.989 40.800 0.086 0.000 0.947 194 D HN 0.057 nan 8.370 nan 0.000 0.516 195 S N -0.252 115.487 115.700 0.065 0.000 2.643 195 S HA 0.191 4.660 4.470 -0.001 0.000 0.310 195 S C 1.586 176.175 174.600 -0.019 0.000 1.253 195 S CA 1.035 59.256 58.200 0.035 0.000 1.047 195 S CB 0.568 63.799 63.200 0.051 0.000 0.767 195 S HN 0.527 nan 8.310 nan 0.000 0.498 196 G N 2.009 110.799 108.800 -0.016 0.000 2.225 196 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.254 196 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.254 196 G C 0.409 175.369 174.900 0.099 0.000 0.988 196 G CA 0.015 45.128 45.100 0.022 0.000 0.625 196 G HN 1.172 nan 8.290 nan 0.000 0.527 197 G N 0.902 109.773 108.800 0.117 0.000 2.606 197 G HA2 0.570 4.530 3.960 -0.001 0.000 0.252 197 G HA3 0.570 4.530 3.960 -0.001 0.000 0.252 197 G C -1.713 173.314 174.900 0.210 0.000 1.206 197 G CA -0.140 45.059 45.100 0.164 0.000 0.861 197 G HN 0.365 nan 8.290 nan 0.000 0.561 198 P HA 0.141 nan 4.420 nan 0.000 0.281 198 P C -0.990 176.502 177.300 0.320 0.000 1.249 198 P CA -0.247 63.010 63.100 0.261 0.000 0.810 198 P CB 1.387 33.238 31.700 0.252 0.000 1.008 199 H N 1.807 121.014 119.070 0.229 0.000 2.791 199 H HA 0.512 5.068 4.556 -0.001 0.000 0.272 199 H C -1.365 174.092 175.328 0.214 0.000 1.188 199 H CA -0.585 55.595 56.048 0.220 0.000 1.436 199 H CB 0.381 30.291 29.762 0.245 0.000 1.467 199 H HN 0.416 nan 8.280 nan 0.000 0.500 200 A N 4.262 127.203 122.820 0.201 0.000 2.289 200 A HA 0.472 4.791 4.320 -0.001 0.000 0.298 200 A C 0.020 177.834 177.584 0.383 0.000 1.208 200 A CA -0.438 51.760 52.037 0.269 0.000 0.845 200 A CB 0.480 19.605 19.000 0.208 0.000 1.125 200 A HN 0.625 nan 8.150 nan 0.000 0.517 201 T N 1.912 116.672 114.554 0.345 0.000 2.829 201 T HA 0.415 4.765 4.350 -0.001 0.000 0.282 201 T C -0.455 174.301 174.700 0.094 0.000 0.990 201 T CA 0.038 62.263 62.100 0.209 0.000 1.028 201 T CB 0.574 69.507 68.868 0.107 0.000 0.951 201 T HN 0.740 nan 8.240 nan 0.000 0.460 202 H N 1.931 120.775 119.070 -0.377 0.000 2.488 202 H HA 0.497 5.052 4.556 -0.000 0.000 0.322 202 H C -1.658 173.507 175.328 -0.271 0.000 1.078 202 H CA -0.636 54.869 56.048 -0.905 0.000 1.260 202 H CB 0.436 29.224 29.762 -1.623 0.000 1.425 202 H HN 0.621 nan 8.280 nan 0.000 0.471 203 Y N 5.577 125.374 120.300 -0.838 0.000 2.317 203 Y HA 0.271 4.821 4.550 -0.000 0.000 0.325 203 Y C -0.538 175.114 175.900 -0.413 0.000 1.066 203 Y CA -0.987 56.826 58.100 -0.478 0.000 1.203 203 Y CB 0.493 38.837 38.460 -0.193 0.000 1.127 203 Y HN 0.931 nan 8.280 nan 0.000 0.451 204 R N 4.302 124.260 120.500 -0.904 0.000 3.205 204 R HA -0.207 4.133 4.340 -0.001 0.000 0.249 204 R C 0.914 177.046 176.300 -0.280 0.000 0.937 204 R CA 1.101 56.875 56.100 -0.544 0.000 0.641 204 R CB -1.822 28.107 30.300 -0.617 0.000 1.114 204 R HN 1.502 nan 8.270 nan 0.000 0.451 205 G N -1.294 107.381 108.800 -0.208 0.000 2.179 205 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 205 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 205 G C 0.130 175.061 174.900 0.053 0.000 0.977 205 G CA 0.669 45.816 45.100 0.080 0.000 0.641 205 G HN 0.499 nan 8.290 nan 0.000 0.533 206 T N -0.717 113.747 114.554 -0.150 0.000 2.909 206 T HA 0.572 4.921 4.350 -0.001 0.000 0.299 206 T C -1.182 173.366 174.700 -0.252 0.000 1.073 206 T CA -0.514 61.538 62.100 -0.079 0.000 0.999 206 T CB 1.628 70.430 68.868 -0.108 0.000 1.098 206 T HN 0.328 nan 8.240 nan 0.000 0.477 207 W N 1.866 123.010 121.300 -0.261 0.000 2.529 207 W HA 0.672 5.331 4.660 -0.003 0.000 0.321 207 W C -1.093 175.121 176.519 -0.509 0.000 1.047 207 W CA -0.675 56.538 57.345 -0.221 0.000 1.216 207 W CB 0.758 30.070 29.460 -0.246 0.000 1.357 207 W HN 0.550 nan 8.180 nan 0.000 0.489 208 Y N 2.719 123.086 120.300 0.113 0.000 2.485 208 Y HA 0.470 5.019 4.550 -0.001 0.000 0.345 208 Y C -0.140 175.797 175.900 0.062 0.000 0.998 208 Y CA -1.722 56.423 58.100 0.075 0.000 1.059 208 Y CB 1.129 39.679 38.460 0.151 0.000 1.234 208 Y HN 0.159 nan 8.280 nan 0.000 0.461 209 L N 2.880 124.215 121.223 0.186 0.000 2.363 209 L HA 0.296 4.635 4.340 -0.001 0.000 0.286 209 L C 0.866 177.876 176.870 0.232 0.000 1.106 209 L CA 0.424 55.368 54.840 0.173 0.000 0.859 209 L CB -0.249 41.882 42.059 0.121 0.000 1.223 209 L HN 0.881 nan 8.230 nan 0.000 0.446 210 T N 0.586 115.310 114.554 0.282 0.000 3.014 210 T HA 0.505 4.855 4.350 -0.001 0.000 0.250 210 T C 0.680 175.595 174.700 0.358 0.000 1.060 210 T CA 0.304 62.559 62.100 0.258 0.000 1.040 210 T CB 0.141 69.116 68.868 0.179 0.000 0.971 210 T HN 0.691 nan 8.240 nan 0.000 0.497 211 G N 0.430 109.464 108.800 0.390 0.000 2.690 211 G HA2 0.662 4.622 3.960 -0.001 0.000 0.293 211 G HA3 0.662 4.622 3.960 -0.001 0.000 0.293 211 G C -1.811 173.266 174.900 0.295 0.000 1.399 211 G CA -1.000 44.279 45.100 0.299 0.000 0.890 211 G HN 0.373 nan 8.290 nan 0.000 0.485 212 I N 1.055 121.729 120.570 0.173 0.000 2.499 212 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 212 I C 0.057 176.195 176.117 0.036 0.000 1.048 212 I CA -1.105 60.277 61.300 0.137 0.000 1.062 212 I CB 2.294 40.322 38.000 0.046 0.000 1.238 212 I HN 0.161 nan 8.210 nan 0.000 0.426 213 V N 5.600 125.540 119.914 0.044 0.000 2.557 213 V HA -0.007 4.112 4.120 -0.001 0.000 0.301 213 V C 0.706 176.710 176.094 -0.151 0.000 1.026 213 V CA 0.853 63.020 62.300 -0.220 0.000 1.137 213 V CB 0.656 32.450 31.823 -0.049 0.000 0.917 213 V HN 0.979 nan 8.190 nan 0.000 0.484 214 S N 3.479 119.034 115.700 -0.243 0.000 3.386 214 S HA 0.402 4.871 4.470 -0.001 0.000 0.181 214 S C 0.023 174.696 174.600 0.122 0.000 0.763 214 S CA -0.126 58.114 58.200 0.066 0.000 0.847 214 S CB 0.723 64.005 63.200 0.136 0.000 0.980 214 S HN 0.882 nan 8.310 nan 0.000 0.676 215 W N 0.980 122.159 121.300 -0.202 0.000 3.165 215 W HA 0.772 5.432 4.660 -0.001 0.000 0.351 215 W C -0.445 175.989 176.519 -0.142 0.000 1.164 215 W CA -0.789 56.451 57.345 -0.176 0.000 1.074 215 W CB 0.467 29.830 29.460 -0.162 0.000 1.499 215 W HN 0.611 nan 8.180 nan 0.000 0.600 216 G N 0.075 108.906 108.800 0.052 0.000 2.466 216 G HA2 0.295 4.255 3.960 -0.001 0.000 0.291 216 G HA3 0.295 4.255 3.960 -0.001 0.000 0.291 216 G C -1.119 173.836 174.900 0.092 0.000 1.460 216 G CA -0.911 44.123 45.100 -0.111 0.000 0.791 216 G HN 0.355 nan 8.290 nan 0.000 0.505 220 c N 1.745 120.355 118.600 0.016 0.000 2.624 220 c HA 0.774 5.343 4.570 -0.001 0.000 0.263 220 c C 0.405 174.515 174.090 0.033 0.000 1.587 220 c CA 0.217 56.563 56.329 0.028 0.000 1.718 220 c CB -1.294 41.233 42.510 0.029 0.000 3.050 220 c HN 1.055 nan 8.230 nan 0.000 0.517 221 T N -1.901 112.676 114.554 0.039 0.000 3.709 221 T HA 0.333 4.682 4.350 -0.001 0.000 0.378 221 T C -0.697 174.037 174.700 0.056 0.000 1.352 221 T CA -0.278 61.856 62.100 0.057 0.000 1.144 221 T CB 0.440 69.353 68.868 0.075 0.000 1.289 221 T HN -0.069 nan 8.240 nan 0.000 0.476 222 V N 3.909 123.838 119.914 0.025 0.000 2.681 222 V HA 0.370 4.490 4.120 -0.001 0.000 0.306 222 V C 2.057 178.099 176.094 -0.087 0.000 1.077 222 V CA 1.696 63.978 62.300 -0.030 0.000 1.224 222 V CB 0.161 31.974 31.823 -0.017 0.000 0.879 222 V HN 1.950 nan 8.190 nan 0.000 0.494 223 G N 3.192 111.864 108.800 -0.214 0.000 2.143 223 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.248 223 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.248 223 G C 0.024 174.549 174.900 -0.626 0.000 0.991 223 G CA 0.293 45.175 45.100 -0.363 0.000 0.689 223 G HN 0.858 nan 8.290 nan 0.000 0.522 224 H N -1.650 117.244 119.070 -0.294 0.000 2.895 224 H HA 0.677 5.232 4.556 -0.001 0.000 0.373 224 H C -0.493 174.587 175.328 -0.414 0.000 1.174 224 H CA -0.669 55.242 56.048 -0.229 0.000 1.144 224 H CB 1.548 31.270 29.762 -0.067 0.000 1.793 224 H HN 0.057 nan 8.280 nan 0.000 0.551 225 F N -0.543 119.488 119.950 0.135 0.000 2.611 225 F HA 0.568 5.095 4.527 -0.001 0.000 0.374 225 F C 1.102 176.904 175.800 0.003 0.000 1.110 225 F CA -0.757 57.286 58.000 0.071 0.000 1.090 225 F CB 1.194 40.215 39.000 0.035 0.000 1.388 225 F HN 0.523 nan 8.300 nan 0.000 0.501 226 G N 0.438 109.399 108.800 0.268 0.000 2.417 226 G HA2 0.546 4.505 3.960 -0.001 0.000 0.320 226 G HA3 0.546 4.505 3.960 -0.001 0.000 0.320 226 G C -1.523 173.339 174.900 -0.064 0.000 1.204 226 G CA -0.534 44.596 45.100 0.051 0.000 0.923 226 G HN 0.392 nan 8.290 nan 0.000 0.466 227 V N 2.576 122.138 119.914 -0.586 0.000 2.583 227 V HA 0.311 4.430 4.120 -0.001 0.000 0.287 227 V C -0.624 175.007 176.094 -0.771 0.000 1.051 227 V CA -0.222 61.655 62.300 -0.705 0.000 1.010 227 V CB 0.388 31.363 31.823 -1.412 0.000 0.988 227 V HN 0.589 nan 8.190 nan 0.000 0.478 228 Y N 1.093 120.970 120.300 -0.704 0.000 2.446 228 Y HA 0.411 4.960 4.550 -0.001 0.000 0.345 228 Y C 0.785 176.208 175.900 -0.794 0.000 0.984 228 Y CA -0.928 56.684 58.100 -0.812 0.000 1.058 228 Y CB 1.782 39.475 38.460 -1.278 0.000 1.220 228 Y HN 0.558 nan 8.280 nan 0.000 0.455 229 T N 3.398 117.759 114.554 -0.321 0.000 2.799 229 T HA 0.091 4.441 4.350 -0.001 0.000 0.296 229 T C 0.557 175.229 174.700 -0.047 0.000 0.947 229 T CA -0.453 61.568 62.100 -0.132 0.000 1.141 229 T CB -0.006 68.798 68.868 -0.107 0.000 0.891 229 T HN 0.414 nan 8.240 nan 0.000 0.533 230 R N 3.933 124.515 120.500 0.137 0.000 3.152 230 R HA 0.073 4.412 4.340 -0.001 0.000 0.209 230 R C 1.152 177.674 176.300 0.369 0.000 1.649 230 R CA -0.252 56.068 56.100 0.367 0.000 1.185 230 R CB -0.714 29.779 30.300 0.322 0.000 1.258 230 R HN 0.559 nan 8.270 nan 0.000 0.656 231 V N 1.563 121.668 119.914 0.319 0.000 2.495 231 V HA -0.372 3.747 4.120 -0.001 0.000 0.260 231 V C 2.233 178.533 176.094 0.343 0.000 1.097 231 V CA 2.362 64.850 62.300 0.313 0.000 1.105 231 V CB -0.566 31.402 31.823 0.241 0.000 0.678 231 V HN 0.797 nan 8.190 nan 0.000 0.469 232 S N -1.145 114.709 115.700 0.257 0.000 2.481 232 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 232 S C 1.748 176.453 174.600 0.174 0.000 0.996 232 S CA 0.675 58.987 58.200 0.186 0.000 0.942 232 S CB -0.211 63.044 63.200 0.091 0.000 0.768 232 S HN 0.619 nan 8.310 nan 0.000 0.520 233 Q N 0.066 119.972 119.800 0.178 0.000 2.378 233 Q HA 0.085 4.424 4.340 -0.001 0.000 0.205 233 Q C 0.257 176.286 176.000 0.048 0.000 0.954 233 Q CA 0.888 56.716 55.803 0.042 0.000 0.901 233 Q CB -0.232 28.460 28.738 -0.076 0.000 0.981 233 Q HN 0.855 nan 8.270 nan 0.000 0.483 234 Y N -0.709 119.767 120.300 0.294 0.000 2.658 234 Y HA 0.225 4.775 4.550 -0.001 0.000 0.276 234 Y C 1.631 177.748 175.900 0.361 0.000 1.167 234 Y CA -0.286 58.012 58.100 0.330 0.000 1.230 234 Y CB 0.103 38.632 38.460 0.116 0.000 1.144 234 Y HN -0.009 nan 8.280 nan 0.000 0.529 235 I N -0.001 120.790 120.570 0.369 0.000 2.162 235 I HA -0.230 3.939 4.170 -0.001 0.000 0.238 235 I C 2.524 178.790 176.117 0.248 0.000 1.076 235 I CA 1.397 62.863 61.300 0.276 0.000 1.353 235 I CB -0.124 37.991 38.000 0.192 0.000 1.063 235 I HN 0.291 nan 8.210 nan 0.000 0.408 236 E N 0.461 120.796 120.200 0.224 0.000 2.130 236 E HA -0.310 4.040 4.350 -0.001 0.000 0.196 236 E C 2.121 178.855 176.600 0.223 0.000 0.998 236 E CA 1.737 58.239 56.400 0.170 0.000 0.806 236 E CB -0.206 29.574 29.700 0.133 0.000 0.738 236 E HN 0.471 nan 8.360 nan 0.000 0.459 237 W N 1.236 122.642 121.300 0.176 0.000 2.333 237 W HA -0.226 4.433 4.660 -0.001 0.000 0.316 237 W C 2.019 178.602 176.519 0.107 0.000 1.215 237 W CA 1.925 59.401 57.345 0.219 0.000 1.278 237 W CB -0.581 29.160 29.460 0.468 0.000 1.154 237 W HN 0.060 nan 8.180 nan 0.000 0.486 238 L N -0.017 121.352 121.223 0.243 0.000 2.012 238 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 238 L C 2.500 179.226 176.870 -0.240 0.000 1.073 238 L CA 1.808 56.614 54.840 -0.056 0.000 0.748 238 L CB -1.135 40.980 42.059 0.093 0.000 0.891 238 L HN 0.112 nan 8.230 nan 0.000 0.431 239 Q N -0.513 119.222 119.800 -0.109 0.000 2.436 239 Q HA -0.168 4.172 4.340 -0.001 0.000 0.209 239 Q C 2.022 177.928 176.000 -0.157 0.000 0.965 239 Q CA 0.662 56.382 55.803 -0.139 0.000 0.910 239 Q CB 0.059 28.772 28.738 -0.041 0.000 0.980 239 Q HN 0.409 nan 8.270 nan 0.000 0.491 240 K N 1.108 121.408 120.400 -0.166 0.000 2.044 240 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 240 K C 1.886 178.342 176.600 -0.238 0.000 1.049 240 K CA 0.565 56.758 56.287 -0.157 0.000 0.945 240 K CB 0.110 32.530 32.500 -0.133 0.000 0.724 240 K HN 0.142 nan 8.250 nan 0.000 0.440 241 L N 0.751 121.736 121.223 -0.397 0.000 2.046 241 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 241 L C 2.610 179.206 176.870 -0.456 0.000 1.077 241 L CA 1.195 55.768 54.840 -0.445 0.000 0.747 241 L CB -0.321 41.344 42.059 -0.656 0.000 0.896 241 L HN 0.235 nan 8.230 nan 0.000 0.432 242 M N -0.874 118.324 119.600 -0.670 0.000 2.267 242 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 242 M C 2.298 178.526 176.300 -0.120 0.000 1.063 242 M CA 1.620 56.447 55.300 -0.788 0.000 1.090 242 M CB -0.320 31.737 32.600 -0.905 0.000 1.392 242 M HN 0.214 nan 8.290 nan 0.000 0.422 243 R N -0.720 119.718 120.500 -0.103 0.000 2.090 243 R HA 0.113 4.452 4.340 -0.001 0.000 0.219 243 R C 1.249 177.563 176.300 0.023 0.000 1.100 243 R CA 0.165 56.265 56.100 -0.001 0.000 0.991 243 R CB -0.349 29.937 30.300 -0.023 0.000 0.893 243 R HN 0.167 nan 8.270 nan 0.000 0.443 244 S N 1.924 117.610 115.700 -0.024 0.000 2.642 244 S HA -0.095 4.374 4.470 -0.001 0.000 0.308 244 S C 0.092 174.720 174.600 0.048 0.000 1.255 244 S CA 0.038 58.233 58.200 -0.007 0.000 1.057 244 S CB 0.264 63.434 63.200 -0.051 0.000 0.785 244 S HN 0.094 nan 8.310 nan 0.000 0.500 245 E N 4.489 124.713 120.200 0.039 0.000 2.418 245 E HA 0.137 4.486 4.350 -0.001 0.000 0.261 245 E C -1.875 174.757 176.600 0.053 0.000 1.070 245 E CA -1.245 55.184 56.400 0.049 0.000 0.931 245 E CB -0.165 29.551 29.700 0.027 0.000 0.954 245 E HN 0.530 nan 8.360 nan 0.000 0.439 246 P HA -0.059 nan 4.420 nan 0.000 0.271 246 P C -0.527 176.789 177.300 0.026 0.000 1.212 246 P CA 0.415 63.542 63.100 0.044 0.000 0.788 246 P CB 0.490 32.202 31.700 0.019 0.000 0.865 247 R N 1.548 122.060 120.500 0.019 0.000 2.744 247 R HA 0.382 4.721 4.340 -0.001 0.000 0.279 247 R C -1.744 174.552 176.300 -0.008 0.000 0.977 247 R CA -2.126 53.976 56.100 0.004 0.000 0.906 247 R CB 0.325 30.626 30.300 0.001 0.000 1.197 247 R HN 0.250 nan 8.270 nan 0.000 0.463 248 P HA -0.181 nan 4.420 nan 0.000 0.205 248 P C 0.445 177.721 177.300 -0.040 0.000 1.046 248 P CA 1.374 64.460 63.100 -0.023 0.000 0.968 248 P CB -0.550 31.134 31.700 -0.027 0.000 0.753 249 G N -1.247 107.513 108.800 -0.066 0.000 2.680 249 G HA2 0.135 4.095 3.960 -0.001 0.000 0.274 249 G HA3 0.135 4.095 3.960 -0.001 0.000 0.274 249 G C 1.264 176.090 174.900 -0.124 0.000 1.292 249 G CA 0.453 45.485 45.100 -0.113 0.000 1.007 249 G HN 0.173 nan 8.290 nan 0.000 0.578 250 V N -0.549 119.233 119.914 -0.219 0.000 2.788 250 V HA 0.124 4.244 4.120 -0.001 0.000 0.241 250 V C 1.078 176.985 176.094 -0.312 0.000 1.083 250 V CA 0.363 62.547 62.300 -0.195 0.000 1.103 250 V CB -0.295 31.430 31.823 -0.164 0.000 0.800 250 V HN 0.366 nan 8.190 nan 0.000 0.476 251 L N 2.081 122.934 121.223 -0.616 0.000 2.397 251 L HA 0.517 4.857 4.340 -0.001 0.000 0.263 251 L C -0.410 176.307 176.870 -0.254 0.000 1.136 251 L CA -0.316 54.180 54.840 -0.573 0.000 1.019 251 L CB 0.185 41.630 42.059 -1.023 0.000 1.352 251 L HN 0.176 nan 8.230 nan 0.000 0.420 252 L N 3.953 125.102 121.223 -0.125 0.000 2.436 252 L HA 0.405 4.745 4.340 -0.001 0.000 0.265 252 L C 0.268 177.149 176.870 0.018 0.000 1.168 252 L CA 0.382 55.194 54.840 -0.046 0.000 0.815 252 L CB 0.468 42.519 42.059 -0.015 0.000 1.109 252 L HN 0.552 nan 8.230 nan 0.000 0.462 253 R N 4.420 124.950 120.500 0.050 0.000 2.724 253 R HA 0.472 4.812 4.340 -0.001 0.000 0.284 253 R C -0.390 176.014 176.300 0.172 0.000 1.481 253 R CA -0.582 55.589 56.100 0.118 0.000 1.652 253 R CB 0.644 30.995 30.300 0.084 0.000 1.175 253 R HN 0.786 nan 8.270 nan 0.000 0.613 254 A N 2.733 125.692 122.820 0.233 0.000 2.587 254 A HA 0.146 4.465 4.320 -0.001 0.000 0.233 254 A C -2.032 175.826 177.584 0.458 0.000 1.049 254 A CA -0.558 51.647 52.037 0.280 0.000 0.754 254 A CB -0.133 18.963 19.000 0.160 0.000 0.977 254 A HN 0.220 nan 8.150 nan 0.000 0.509 255 P HA 0.456 nan 4.420 nan 0.000 0.272 255 P C -0.773 176.867 177.300 0.566 0.000 1.230 255 P CA 0.145 63.446 63.100 0.335 0.000 0.788 255 P CB 0.352 32.168 31.700 0.193 0.000 0.949 256 F N 1.004 121.032 119.950 0.131 0.000 2.635 256 F HA 0.442 4.968 4.527 -0.001 0.000 0.314 256 F C -2.506 173.263 175.800 -0.051 0.000 1.119 256 F CA -2.148 55.854 58.000 0.004 0.000 1.000 256 F CB 0.627 39.428 39.000 -0.331 0.000 1.278 256 F HN 0.270 nan 8.300 nan 0.000 0.446 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.464 63.100 -1.060 0.000 0.800 257 P CB 0.000 31.324 31.700 -0.627 0.000 0.726