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 1cvw_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 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.328 61.300 0.046 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 3.937 123.883 119.914 0.053 0.000 2.427 17 V HA 0.679 4.797 4.120 -0.003 0.000 0.286 17 V C 1.125 177.238 176.094 0.032 0.000 1.034 17 V CA 0.343 62.667 62.300 0.039 0.000 0.893 17 V CB 1.332 33.180 31.823 0.041 0.000 0.982 17 V HN 1.136 nan 8.190 nan 0.000 0.452 18 G N 3.574 112.380 108.800 0.010 0.000 2.249 18 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.273 18 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.273 18 G C 0.454 175.351 174.900 -0.004 0.000 1.036 18 G CA 0.407 45.502 45.100 -0.009 0.000 0.824 18 G HN 1.305 nan 8.290 nan 0.000 0.504 19 G N -0.630 108.175 108.800 0.007 0.000 3.039 19 G HA2 0.886 4.845 3.960 -0.003 0.000 0.159 19 G HA3 0.886 4.845 3.960 -0.003 0.000 0.159 19 G C -0.035 174.862 174.900 -0.005 0.000 1.284 19 G CA -0.042 45.064 45.100 0.009 0.000 0.996 19 G HN 1.123 nan 8.290 nan 0.000 0.592 20 K N -1.963 118.431 120.400 -0.011 0.000 2.495 20 K HA 0.654 4.972 4.320 -0.003 0.000 0.268 20 K C -1.372 175.212 176.600 -0.028 0.000 1.008 20 K CA -0.851 55.426 56.287 -0.016 0.000 0.882 20 K CB 1.767 34.259 32.500 -0.013 0.000 1.443 20 K HN 0.235 nan 8.250 nan 0.000 0.447 21 V N 1.298 121.202 119.914 -0.018 0.000 2.572 21 V HA 0.001 4.119 4.120 -0.003 0.000 0.291 21 V C 0.143 176.233 176.094 -0.006 0.000 1.039 21 V CA -0.675 61.617 62.300 -0.013 0.000 1.055 21 V CB 0.825 32.664 31.823 0.026 0.000 0.969 21 V HN 0.835 nan 8.190 nan 0.000 0.482 22 c N 9.115 127.699 118.600 -0.027 0.000 2.555 22 c HA 0.330 4.898 4.570 -0.003 0.000 0.385 22 c C -1.901 172.198 174.090 0.016 0.000 1.296 22 c CA -1.600 54.701 56.329 -0.046 0.000 1.757 22 c CB -0.186 42.255 42.510 -0.116 0.000 2.445 22 c HN 0.756 nan 8.230 nan 0.000 0.571 23 P HA 0.036 nan 4.420 nan 0.000 0.265 23 P C -0.669 176.520 177.300 -0.186 0.000 1.193 23 P CA 0.267 63.320 63.100 -0.078 0.000 0.765 23 P CB 0.386 32.041 31.700 -0.077 0.000 0.823 24 K N 2.920 123.068 120.400 -0.421 0.000 2.473 24 K HA 0.066 4.384 4.320 -0.003 0.000 0.277 24 K C 1.158 177.649 176.600 -0.183 0.000 1.052 24 K CA 1.202 57.162 56.287 -0.545 0.000 1.114 24 K CB -0.921 31.169 32.500 -0.685 0.000 0.869 24 K HN 0.784 nan 8.250 nan 0.000 0.481 25 G N 3.536 112.276 108.800 -0.101 0.000 2.195 25 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.246 25 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.246 25 G C 0.470 175.210 174.900 -0.266 0.000 0.984 25 G CA 0.347 45.368 45.100 -0.132 0.000 0.633 25 G HN 0.762 nan 8.290 nan 0.000 0.525 26 E N -0.931 119.111 120.200 -0.264 0.000 2.479 26 E HA 0.258 4.606 4.350 -0.003 0.000 0.193 26 E C 0.495 176.793 176.600 -0.504 0.000 1.049 26 E CA 0.465 56.669 56.400 -0.327 0.000 0.870 26 E CB 0.271 29.841 29.700 -0.217 0.000 0.944 26 E HN 0.432 nan 8.360 nan 0.000 0.492 27 c N 1.595 119.880 118.600 -0.525 0.000 2.955 27 c HA 0.192 4.760 4.570 -0.003 0.000 0.229 27 c C -1.364 172.285 174.090 -0.736 0.000 1.842 27 c CA -0.962 54.957 56.329 -0.684 0.000 1.539 27 c CB 0.100 42.391 42.510 -0.365 0.000 2.869 27 c HN 0.294 nan 8.230 nan 0.000 0.503 28 P HA -0.117 nan 4.420 nan 0.000 0.226 28 P C 0.678 177.808 177.300 -0.284 0.000 1.146 28 P CA 1.441 64.244 63.100 -0.495 0.000 0.773 28 P CB -0.020 31.411 31.700 -0.448 0.000 0.772 29 W N -0.819 120.494 121.300 0.021 0.000 3.211 29 W HA 0.414 5.073 4.660 -0.001 0.000 0.292 29 W C 0.700 177.269 176.519 0.083 0.000 1.268 29 W CA -0.677 56.701 57.345 0.055 0.000 1.702 29 W CB -1.491 27.998 29.460 0.049 0.000 1.092 29 W HN -0.151 nan 8.180 nan 0.000 0.643 30 Q N 2.322 122.208 119.800 0.144 0.000 2.300 30 Q HA 0.286 4.624 4.340 -0.003 0.000 0.280 30 Q C -0.647 175.515 176.000 0.270 0.000 1.033 30 Q CA 0.294 56.212 55.803 0.191 0.000 0.903 30 Q CB 0.931 29.673 28.738 0.006 0.000 1.195 30 Q HN 0.112 nan 8.270 nan 0.000 0.386 31 V N 5.068 125.168 119.914 0.309 0.000 2.715 31 V HA 0.500 4.618 4.120 -0.003 0.000 0.310 31 V C -0.935 175.374 176.094 0.358 0.000 1.054 31 V CA -1.041 61.437 62.300 0.295 0.000 0.928 31 V CB 1.710 33.672 31.823 0.232 0.000 1.007 31 V HN 0.789 nan 8.190 nan 0.000 0.437 32 L N 5.131 126.490 121.223 0.226 0.000 2.325 32 L HA 0.617 4.955 4.340 -0.003 0.000 0.281 32 L C -0.894 175.992 176.870 0.026 0.000 1.004 32 L CA 0.064 54.947 54.840 0.072 0.000 0.823 32 L CB 1.179 43.024 42.059 -0.356 0.000 1.236 32 L HN 0.538 nan 8.230 nan 0.000 0.415 33 L N 6.323 127.567 121.223 0.035 0.000 2.295 33 L HA 0.537 4.876 4.340 -0.003 0.000 0.285 33 L C -0.706 176.143 176.870 -0.035 0.000 1.035 33 L CA -0.475 54.379 54.840 0.023 0.000 0.806 33 L CB 1.388 43.471 42.059 0.040 0.000 1.214 33 L HN 0.576 nan 8.230 nan 0.000 0.426 34 L N 3.924 125.129 121.223 -0.030 0.000 2.354 34 L HA 0.743 5.081 4.340 -0.003 0.000 0.269 34 L C -0.366 176.479 176.870 -0.042 0.000 1.005 34 L CA -0.702 54.105 54.840 -0.055 0.000 0.819 34 L CB 2.404 44.425 42.059 -0.064 0.000 1.311 34 L HN 0.345 nan 8.230 nan 0.000 0.423 38 G N 0.593 109.361 108.800 -0.052 0.000 2.245 38 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.264 38 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.264 38 G C 0.298 175.157 174.900 -0.069 0.000 0.985 38 G CA 0.466 45.531 45.100 -0.059 0.000 0.625 38 G HN 0.724 nan 8.290 nan 0.000 0.536 39 A N -0.038 122.742 122.820 -0.068 0.000 2.304 39 A HA 0.732 5.050 4.320 -0.003 0.000 0.301 39 A C 0.500 178.035 177.584 -0.081 0.000 1.132 39 A CA 0.431 52.425 52.037 -0.071 0.000 0.819 39 A CB 0.619 19.581 19.000 -0.063 0.000 1.094 39 A HN 0.665 nan 8.150 nan 0.000 0.492 40 Q N 0.826 120.575 119.800 -0.085 0.000 2.247 40 Q HA 0.171 4.510 4.340 -0.003 0.000 0.288 40 Q C 0.127 176.082 176.000 -0.074 0.000 1.079 40 Q CA 0.090 55.841 55.803 -0.086 0.000 0.932 40 Q CB 0.405 29.100 28.738 -0.072 0.000 1.133 40 Q HN 0.756 nan 8.270 nan 0.000 0.377 41 L N 4.168 125.341 121.223 -0.083 0.000 2.590 41 L HA 0.377 4.716 4.340 -0.003 0.000 0.181 41 L C -0.427 176.375 176.870 -0.112 0.000 1.134 41 L CA 0.893 55.663 54.840 -0.117 0.000 0.850 41 L CB 0.942 42.903 42.059 -0.165 0.000 1.172 41 L HN 0.796 nan 8.230 nan 0.000 0.498 42 C N -2.076 117.173 119.300 -0.085 0.000 3.266 42 C HA 0.757 5.215 4.460 -0.003 0.000 0.369 42 C C 0.334 175.361 174.990 0.062 0.000 1.580 42 C CA -0.597 58.395 59.018 -0.044 0.000 1.165 42 C CB 0.844 28.485 27.740 -0.165 0.000 1.835 42 C HN 0.551 nan 8.230 nan 0.000 0.433 43 G N -0.784 108.082 108.800 0.110 0.000 2.820 43 G HA2 0.824 4.782 3.960 -0.003 0.000 0.291 43 G HA3 0.824 4.782 3.960 -0.003 0.000 0.291 43 G C -0.519 174.485 174.900 0.174 0.000 1.323 43 G CA 0.118 45.341 45.100 0.204 0.000 1.055 43 G HN 1.493 nan 8.290 nan 0.000 0.520 44 G N -2.208 106.722 108.800 0.216 0.000 2.559 44 G HA2 0.552 4.510 3.960 -0.003 0.000 0.291 44 G HA3 0.552 4.510 3.960 -0.003 0.000 0.291 44 G C -1.447 173.595 174.900 0.237 0.000 1.424 44 G CA -0.361 44.867 45.100 0.213 0.000 0.786 44 G HN 0.714 nan 8.290 nan 0.000 0.485 45 T N 0.636 115.330 114.554 0.234 0.000 2.841 45 T HA 0.480 4.828 4.350 -0.003 0.000 0.285 45 T C -0.683 174.164 174.700 0.244 0.000 0.991 45 T CA -0.355 61.896 62.100 0.252 0.000 0.966 45 T CB 1.712 70.709 68.868 0.215 0.000 0.962 45 T HN 0.542 nan 8.240 nan 0.000 0.438 46 L N 5.139 126.525 121.223 0.272 0.000 2.319 46 L HA 0.485 4.824 4.340 -0.003 0.000 0.280 46 L C 0.808 177.814 176.870 0.226 0.000 1.099 46 L CA 0.079 55.067 54.840 0.247 0.000 0.828 46 L CB 0.197 42.403 42.059 0.246 0.000 1.150 46 L HN 0.789 nan 8.230 nan 0.000 0.442 47 I N 0.576 121.276 120.570 0.215 0.000 4.227 47 I HA 0.474 4.643 4.170 -0.003 0.000 0.334 47 I C -0.288 175.935 176.117 0.176 0.000 1.341 47 I CA -0.285 61.119 61.300 0.174 0.000 1.123 47 I CB -0.081 38.014 38.000 0.159 0.000 1.097 47 I HN 0.698 nan 8.210 nan 0.000 0.399 48 N N -0.651 118.175 118.700 0.209 0.000 3.395 48 N HA 0.061 4.800 4.740 -0.003 0.000 0.293 48 N C 0.511 176.120 175.510 0.165 0.000 1.489 48 N CA 0.031 53.195 53.050 0.190 0.000 0.871 48 N CB 0.190 38.814 38.487 0.228 0.000 1.649 48 N HN -0.063 nan 8.380 nan 0.000 0.501 49 T N -2.393 112.235 114.554 0.123 0.000 3.051 49 T HA 0.012 4.361 4.350 -0.003 0.000 0.269 49 T C 1.288 175.993 174.700 0.007 0.000 1.127 49 T CA 1.390 63.529 62.100 0.066 0.000 1.107 49 T CB -0.815 68.078 68.868 0.041 0.000 0.898 49 T HN 0.660 nan 8.240 nan 0.000 0.517 50 I N -5.577 114.981 120.570 -0.020 0.000 4.442 50 I HA 0.552 4.720 4.170 -0.003 0.000 0.331 50 I C -0.687 175.204 176.117 -0.378 0.000 1.364 50 I CA -1.199 59.959 61.300 -0.238 0.000 1.207 50 I CB 0.326 38.081 38.000 -0.408 0.000 1.298 50 I HN 0.013 nan 8.210 nan 0.000 0.463 51 W N 1.666 122.995 121.300 0.049 0.000 2.529 51 W HA 0.705 5.365 4.660 -0.000 0.000 0.321 51 W C -0.749 175.820 176.519 0.083 0.000 1.047 51 W CA -0.900 56.478 57.345 0.055 0.000 1.216 51 W CB 2.023 31.509 29.460 0.045 0.000 1.357 51 W HN -0.336 nan 8.180 nan 0.000 0.489 52 V N 4.042 124.162 119.914 0.344 0.000 2.588 52 V HA 0.433 4.551 4.120 -0.003 0.000 0.304 52 V C -0.501 175.756 176.094 0.272 0.000 1.042 52 V CA -1.098 61.363 62.300 0.267 0.000 0.877 52 V CB 1.769 33.718 31.823 0.210 0.000 0.996 52 V HN 0.274 nan 8.190 nan 0.000 0.425 53 V N 3.963 124.022 119.914 0.242 0.000 2.439 53 V HA 0.707 4.825 4.120 -0.003 0.000 0.282 53 V C 0.284 176.503 176.094 0.209 0.000 1.039 53 V CA 0.291 62.723 62.300 0.219 0.000 0.913 53 V CB 1.552 33.494 31.823 0.199 0.000 0.983 53 V HN 0.975 nan 8.190 nan 0.000 0.460 54 S N 3.033 118.856 115.700 0.204 0.000 2.998 54 S HA 0.894 5.362 4.470 -0.003 0.000 0.321 54 S C -0.775 173.912 174.600 0.146 0.000 1.171 54 S CA 0.075 58.392 58.200 0.196 0.000 0.882 54 S CB 1.728 65.091 63.200 0.273 0.000 1.301 54 S HN 1.075 nan 8.310 nan 0.000 0.629 55 A N 0.486 123.367 122.820 0.101 0.000 2.304 55 A HA 0.779 5.097 4.320 -0.003 0.000 0.323 55 A C 0.967 178.561 177.584 0.017 0.000 1.195 55 A CA 0.056 52.101 52.037 0.015 0.000 0.826 55 A CB 0.794 19.766 19.000 -0.047 0.000 1.184 55 A HN 1.284 nan 8.150 nan 0.000 0.496 56 A N 1.395 124.157 122.820 -0.097 0.000 1.940 56 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 56 A C 1.760 179.235 177.584 -0.181 0.000 1.176 56 A CA 1.895 53.783 52.037 -0.247 0.000 0.631 56 A CB -0.982 17.418 19.000 -1.002 0.000 0.814 56 A HN 1.119 nan 8.150 nan 0.000 0.446 57 H N -1.799 117.172 119.070 -0.165 0.000 2.559 57 H HA -0.015 4.539 4.556 -0.003 0.000 0.273 57 H C 1.505 176.803 175.328 -0.050 0.000 1.000 57 H CA 1.157 57.226 56.048 0.035 0.000 1.195 57 H CB -0.688 29.133 29.762 0.099 0.000 1.368 57 H HN 0.424 nan 8.280 nan 0.000 0.592 58 C N 0.716 119.652 119.300 -0.607 0.000 2.456 58 C HA 0.125 4.583 4.460 -0.003 0.000 0.279 58 C C 0.564 175.047 174.990 -0.846 0.000 1.427 58 C CA -0.069 58.454 59.018 -0.825 0.000 1.778 58 C CB -1.406 25.703 27.740 -1.052 0.000 1.842 58 C HN 0.304 nan 8.230 nan 0.000 0.531 59 F N 1.144 121.060 119.950 -0.056 0.000 2.507 59 F HA 0.270 4.795 4.527 -0.002 0.000 0.327 59 F C 0.722 176.548 175.800 0.043 0.000 1.068 59 F CA -1.309 56.677 58.000 -0.022 0.000 0.965 59 F CB 0.127 39.219 39.000 0.153 0.000 1.192 59 F HN 0.178 nan 8.300 nan 0.000 0.476 60 N N 0.632 119.200 118.700 -0.219 0.000 3.044 60 N HA -0.275 4.464 4.740 -0.003 0.000 0.308 60 N C -0.129 175.318 175.510 -0.106 0.000 1.097 60 N CA 0.331 53.329 53.050 -0.087 0.000 0.828 60 N CB -0.506 37.946 38.487 -0.058 0.000 0.968 60 N HN 0.701 nan 8.380 nan 0.000 0.623 61 W N 0.519 121.839 121.300 0.032 0.000 2.468 61 W HA -0.026 4.633 4.660 -0.002 0.000 0.262 61 W C 2.107 178.636 176.519 0.017 0.000 1.241 61 W CA 0.084 57.449 57.345 0.035 0.000 1.232 61 W CB -0.095 29.379 29.460 0.024 0.000 1.124 61 W HN 0.376 nan 8.180 nan 0.000 0.597 62 R N 0.059 120.669 120.500 0.183 0.000 2.299 62 R HA 0.022 4.360 4.340 -0.003 0.000 0.197 62 R C 0.458 176.783 176.300 0.042 0.000 0.971 62 R CA 0.721 56.879 56.100 0.096 0.000 1.030 62 R CB -0.723 29.615 30.300 0.063 0.000 0.932 62 R HN 0.295 nan 8.270 nan 0.000 0.477 63 N N -0.484 118.233 118.700 0.029 0.000 2.273 63 N HA 0.065 4.803 4.740 -0.003 0.000 0.231 63 N C -0.952 174.558 175.510 0.000 0.000 1.134 63 N CA -0.274 52.774 53.050 -0.003 0.000 0.856 63 N CB 0.558 39.030 38.487 -0.025 0.000 1.068 63 N HN -0.049 nan 8.380 nan 0.000 0.510 64 L N 2.160 123.406 121.223 0.039 0.000 2.260 64 L HA 0.384 4.722 4.340 -0.003 0.000 0.289 64 L C -0.911 175.996 176.870 0.061 0.000 1.057 64 L CA -0.237 54.643 54.840 0.066 0.000 0.811 64 L CB 0.269 42.421 42.059 0.154 0.000 1.184 64 L HN -0.001 nan 8.230 nan 0.000 0.429 65 I N 4.478 125.073 120.570 0.042 0.000 2.530 65 I HA 0.615 4.784 4.170 -0.003 0.000 0.297 65 I C -0.008 176.140 176.117 0.053 0.000 1.011 65 I CA -0.682 60.641 61.300 0.038 0.000 1.107 65 I CB 1.700 39.704 38.000 0.007 0.000 1.285 65 I HN 0.708 nan 8.210 nan 0.000 0.436 66 A N 6.030 128.892 122.820 0.069 0.000 2.331 66 A HA 0.751 5.069 4.320 -0.003 0.000 0.320 66 A C -0.871 176.750 177.584 0.062 0.000 1.138 66 A CA -0.488 51.596 52.037 0.078 0.000 0.790 66 A CB 1.254 20.316 19.000 0.103 0.000 1.206 66 A HN 0.395 nan 8.150 nan 0.000 0.470 67 V N 4.190 124.132 119.914 0.046 0.000 2.409 67 V HA 0.408 4.526 4.120 -0.003 0.000 0.291 67 V C -0.384 175.755 176.094 0.076 0.000 1.020 67 V CA -0.620 61.700 62.300 0.034 0.000 0.848 67 V CB 1.266 33.069 31.823 -0.035 0.000 0.990 67 V HN 0.775 nan 8.190 nan 0.000 0.430 68 L N 2.956 124.231 121.223 0.087 0.000 2.334 68 L HA 0.679 5.018 4.340 -0.003 0.000 0.270 68 L C 1.288 178.220 176.870 0.103 0.000 1.018 68 L CA 0.674 55.582 54.840 0.114 0.000 0.811 68 L CB 1.226 43.347 42.059 0.103 0.000 1.271 68 L HN 0.932 nan 8.230 nan 0.000 0.443 69 G N 1.797 110.670 108.800 0.121 0.000 2.166 69 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.260 69 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.260 69 G C 0.328 175.298 174.900 0.115 0.000 0.986 69 G CA 0.693 45.858 45.100 0.108 0.000 0.683 69 G HN 0.626 nan 8.290 nan 0.000 0.527 70 E N -0.697 119.612 120.200 0.183 0.000 2.366 70 E HA 0.605 4.953 4.350 -0.003 0.000 0.266 70 E C 0.822 177.695 176.600 0.455 0.000 1.051 70 E CA -0.108 56.417 56.400 0.208 0.000 0.884 70 E CB 0.702 30.427 29.700 0.042 0.000 1.006 70 E HN 0.495 nan 8.360 nan 0.000 0.417 71 H N 1.381 120.620 119.070 0.282 0.000 1.785 71 H HA 0.265 4.820 4.556 -0.003 0.000 0.156 71 H C -0.897 174.651 175.328 0.367 0.000 1.015 71 H CA 0.188 56.427 56.048 0.319 0.000 1.056 71 H CB 0.356 30.186 29.762 0.113 0.000 0.903 71 H HN 0.468 nan 8.280 nan 0.000 0.313 72 D N 1.287 121.712 120.400 0.042 0.000 2.349 72 D HA 0.139 4.777 4.640 -0.003 0.000 0.232 72 D C 0.884 177.172 176.300 -0.020 0.000 1.071 72 D CA -0.265 53.715 54.000 -0.034 0.000 0.832 72 D CB 1.268 42.080 40.800 0.019 0.000 1.086 72 D HN 0.471 nan 8.370 nan 0.000 0.504 73 L N 2.628 123.810 121.223 -0.068 0.000 2.549 73 L HA -0.095 4.243 4.340 -0.003 0.000 0.229 73 L C 1.970 178.797 176.870 -0.071 0.000 1.158 73 L CA 0.629 55.387 54.840 -0.138 0.000 0.842 73 L CB -0.313 41.617 42.059 -0.214 0.000 0.952 73 L HN 0.332 nan 8.230 nan 0.000 0.452 74 S N -2.127 113.554 115.700 -0.032 0.000 2.556 74 S HA 0.072 4.541 4.470 -0.003 0.000 0.216 74 S C 0.465 175.067 174.600 0.003 0.000 0.970 74 S CA -0.422 57.768 58.200 -0.016 0.000 0.912 74 S CB 0.225 63.420 63.200 -0.008 0.000 0.790 74 S HN 0.475 nan 8.310 nan 0.000 0.504 75 E N 0.326 120.534 120.200 0.014 0.000 2.308 75 E HA 0.311 4.659 4.350 -0.003 0.000 0.275 75 E C -1.855 174.780 176.600 0.057 0.000 0.890 75 E CA -0.722 55.699 56.400 0.036 0.000 0.754 75 E CB 1.310 31.027 29.700 0.029 0.000 1.207 75 E HN 0.428 nan 8.360 nan 0.000 0.426 76 H N 2.756 121.815 119.070 -0.018 0.000 2.594 76 H HA 0.206 4.760 4.556 -0.003 0.000 0.304 76 H C -0.367 174.949 175.328 -0.020 0.000 1.068 76 H CA -0.250 55.785 56.048 -0.022 0.000 1.308 76 H CB 1.016 30.763 29.762 -0.025 0.000 1.409 76 H HN 0.545 nan 8.280 nan 0.000 0.460 77 D N 2.509 122.662 120.400 -0.411 0.000 2.431 77 D HA 0.164 4.802 4.640 -0.003 0.000 0.213 77 D C 1.555 177.636 176.300 -0.366 0.000 1.130 77 D CA 0.328 54.156 54.000 -0.287 0.000 0.834 77 D CB 0.332 41.023 40.800 -0.182 0.000 0.985 77 D HN 0.800 nan 8.370 nan 0.000 0.504 78 G N 0.576 108.957 108.800 -0.699 0.000 2.195 78 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.246 78 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.246 78 G C 0.715 175.478 174.900 -0.228 0.000 0.984 78 G CA 0.314 45.198 45.100 -0.360 0.000 0.633 78 G HN 0.335 nan 8.290 nan 0.000 0.525 79 D N 0.891 121.128 120.400 -0.272 0.000 2.354 79 D HA 0.202 4.841 4.640 -0.003 0.000 0.209 79 D C 1.000 177.243 176.300 -0.095 0.000 1.015 79 D CA 0.469 54.357 54.000 -0.186 0.000 0.867 79 D CB 0.213 40.799 40.800 -0.357 0.000 0.933 79 D HN 0.608 nan 8.370 nan 0.000 0.520 80 E N 0.903 121.034 120.200 -0.115 0.000 2.383 80 E HA 0.248 4.597 4.350 -0.003 0.000 0.264 80 E C -0.035 176.592 176.600 0.045 0.000 1.050 80 E CA 0.289 56.683 56.400 -0.010 0.000 0.896 80 E CB 0.798 30.511 29.700 0.022 0.000 0.982 80 E HN -0.002 nan 8.360 nan 0.000 0.424 81 Q N 1.143 120.977 119.800 0.056 0.000 2.274 81 Q HA 0.420 4.758 4.340 -0.003 0.000 0.268 81 Q C -1.233 174.804 176.000 0.062 0.000 1.015 81 Q CA -0.530 55.310 55.803 0.061 0.000 0.775 81 Q CB 2.183 30.952 28.738 0.052 0.000 1.256 81 Q HN 0.390 nan 8.270 nan 0.000 0.442 82 S N 2.345 118.084 115.700 0.067 0.000 2.489 82 S HA 0.624 5.092 4.470 -0.003 0.000 0.291 82 S C -0.569 174.094 174.600 0.105 0.000 1.151 82 S CA -0.770 57.470 58.200 0.068 0.000 1.082 82 S CB 0.815 64.044 63.200 0.048 0.000 1.019 82 S HN 0.339 nan 8.310 nan 0.000 0.492 83 R N 1.789 122.363 120.500 0.123 0.000 2.651 83 R HA 0.404 4.742 4.340 -0.003 0.000 0.278 83 R C -0.709 175.713 176.300 0.203 0.000 1.010 83 R CA -0.749 55.490 56.100 0.232 0.000 0.896 83 R CB 1.571 31.948 30.300 0.127 0.000 1.211 83 R HN 0.617 nan 8.270 nan 0.000 0.456 84 R N 0.659 121.296 120.500 0.228 0.000 2.539 84 R HA 0.315 4.653 4.340 -0.003 0.000 0.275 84 R C -0.089 176.290 176.300 0.132 0.000 1.077 84 R CA -0.619 55.494 56.100 0.021 0.000 1.097 84 R CB 0.761 30.883 30.300 -0.297 0.000 1.018 84 R HN 0.174 nan 8.270 nan 0.000 0.483 85 V N 2.939 122.903 119.914 0.085 0.000 2.368 85 V HA 0.078 4.197 4.120 -0.003 0.000 0.266 85 V C 1.106 177.234 176.094 0.056 0.000 1.045 85 V CA 0.211 62.560 62.300 0.082 0.000 0.899 85 V CB 0.800 32.693 31.823 0.116 0.000 1.006 85 V HN 0.994 nan 8.190 nan 0.000 0.470 86 A N 4.305 127.140 122.820 0.025 0.000 2.016 86 A HA 0.052 4.370 4.320 -0.003 0.000 0.217 86 A C 0.921 178.490 177.584 -0.025 0.000 1.162 86 A CA 0.833 52.871 52.037 0.002 0.000 0.662 86 A CB 0.086 19.077 19.000 -0.015 0.000 0.812 86 A HN 0.745 nan 8.150 nan 0.000 0.450 87 Q N -1.250 118.526 119.800 -0.040 0.000 2.386 87 Q HA 0.526 4.864 4.340 -0.003 0.000 0.274 87 Q C -2.271 173.697 176.000 -0.053 0.000 1.011 87 Q CA -0.470 55.301 55.803 -0.054 0.000 0.867 87 Q CB 2.354 31.065 28.738 -0.045 0.000 1.409 87 Q HN 0.050 nan 8.270 nan 0.000 0.395 88 V N 4.958 124.799 119.914 -0.121 0.000 2.407 88 V HA 0.502 4.620 4.120 -0.003 0.000 0.291 88 V C -0.493 175.505 176.094 -0.159 0.000 1.018 88 V CA -0.459 61.719 62.300 -0.204 0.000 0.842 88 V CB 1.398 32.979 31.823 -0.403 0.000 0.996 88 V HN 0.647 nan 8.190 nan 0.000 0.426 89 I N 6.121 126.661 120.570 -0.050 0.000 2.354 89 I HA 0.545 4.713 4.170 -0.003 0.000 0.292 89 I C -0.490 175.713 176.117 0.144 0.000 0.989 89 I CA -0.324 60.987 61.300 0.019 0.000 1.188 89 I CB 1.602 39.597 38.000 -0.008 0.000 1.342 89 I HN 0.407 nan 8.210 nan 0.000 0.457 90 I N 7.546 128.219 120.570 0.172 0.000 2.569 90 I HA 0.391 4.560 4.170 -0.003 0.000 0.296 90 I C -2.275 174.017 176.117 0.292 0.000 1.028 90 I CA -2.235 59.181 61.300 0.193 0.000 1.082 90 I CB 2.735 40.770 38.000 0.059 0.000 1.264 90 I HN 0.295 nan 8.210 nan 0.000 0.429 91 P HA 0.005 nan 4.420 nan 0.000 0.268 91 P C 0.569 177.896 177.300 0.044 0.000 1.205 91 P CA -0.044 63.021 63.100 -0.057 0.000 0.771 91 P CB 0.901 32.134 31.700 -0.778 0.000 0.858 92 S N 1.531 117.295 115.700 0.107 0.000 2.419 92 S HA -0.157 4.312 4.470 -0.003 0.000 0.233 92 S C 1.578 176.176 174.600 -0.003 0.000 1.016 92 S CA 1.822 60.067 58.200 0.077 0.000 0.974 92 S CB -1.817 61.439 63.200 0.094 0.000 0.786 92 S HN 0.630 nan 8.310 nan 0.000 0.492 93 T N -2.281 112.199 114.554 -0.123 0.000 3.072 93 T HA 0.055 4.403 4.350 -0.003 0.000 0.266 93 T C 0.460 175.087 174.700 -0.121 0.000 1.127 93 T CA -0.024 61.936 62.100 -0.233 0.000 1.107 93 T CB -0.798 67.670 68.868 -0.667 0.000 0.910 93 T HN 0.506 nan 8.240 nan 0.000 0.513 94 Y N 2.390 122.600 120.300 -0.149 0.000 2.377 94 Y HA 0.454 5.002 4.550 -0.003 0.000 0.330 94 Y C -0.688 175.212 175.900 -0.000 0.000 1.108 94 Y CA -1.406 56.671 58.100 -0.037 0.000 1.308 94 Y CB 0.633 39.070 38.460 -0.038 0.000 1.216 94 Y HN -0.066 nan 8.280 nan 0.000 0.518 95 V N 9.461 128.857 119.914 -0.863 0.000 2.384 95 V HA 0.325 4.443 4.120 -0.003 0.000 0.287 95 V C -2.189 173.352 176.094 -0.922 0.000 1.020 95 V CA -2.312 59.597 62.300 -0.651 0.000 0.850 95 V CB 1.252 32.882 31.823 -0.322 0.000 0.987 95 V HN 0.759 nan 8.190 nan 0.000 0.436 96 P HA 0.167 nan 4.420 nan 0.000 0.264 96 P C 1.060 178.277 177.300 -0.138 0.000 1.183 96 P CA 1.601 64.602 63.100 -0.165 0.000 0.763 96 P CB 0.576 32.302 31.700 0.044 0.000 0.807 97 G N 1.125 109.909 108.800 -0.027 0.000 2.225 97 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.254 97 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.254 97 G C 0.431 175.264 174.900 -0.111 0.000 0.988 97 G CA 0.513 45.584 45.100 -0.049 0.000 0.625 97 G HN 0.831 nan 8.290 nan 0.000 0.527 98 T N -3.339 111.112 114.554 -0.171 0.000 2.844 98 T HA 0.699 5.048 4.350 -0.003 0.000 0.274 98 T C 1.180 175.791 174.700 -0.148 0.000 0.991 98 T CA 1.074 63.050 62.100 -0.206 0.000 0.983 98 T CB 1.644 70.374 68.868 -0.229 0.000 1.310 98 T HN 0.958 nan 8.240 nan 0.000 0.596 99 T N -3.064 111.353 114.554 -0.228 0.000 3.043 99 T HA 0.291 4.639 4.350 -0.003 0.000 0.272 99 T C 0.449 175.135 174.700 -0.024 0.000 0.990 99 T CA -0.434 61.551 62.100 -0.192 0.000 0.897 99 T CB -0.687 67.741 68.868 -0.733 0.000 1.111 99 T HN 0.655 nan 8.240 nan 0.000 0.529 100 N N 1.443 120.124 118.700 -0.031 0.000 2.508 100 N HA 0.009 4.748 4.740 -0.003 0.000 0.264 100 N C -0.439 175.114 175.510 0.073 0.000 1.216 100 N CA -0.345 52.688 53.050 -0.028 0.000 0.943 100 N CB 0.087 38.531 38.487 -0.073 0.000 1.113 100 N HN 0.310 nan 8.380 nan 0.000 0.447 101 H N 0.360 119.454 119.070 0.041 0.000 2.692 101 H HA -0.175 4.380 4.556 -0.003 0.000 0.316 101 H C -0.865 174.388 175.328 -0.126 0.000 1.176 101 H CA 0.465 56.437 56.048 -0.127 0.000 1.142 101 H CB -1.305 28.304 29.762 -0.255 0.000 1.475 101 H HN 0.619 nan 8.280 nan 0.000 0.423 102 D N 1.150 121.559 120.400 0.015 0.000 2.551 102 D HA 0.400 5.038 4.640 -0.003 0.000 0.223 102 D C 0.312 176.523 176.300 -0.148 0.000 1.144 102 D CA -0.042 53.946 54.000 -0.020 0.000 1.025 102 D CB -0.391 40.498 40.800 0.148 0.000 1.085 102 D HN 0.526 nan 8.370 nan 0.000 0.506 103 I N 0.543 120.929 120.570 -0.307 0.000 2.827 103 I HA 0.692 4.861 4.170 -0.003 0.000 0.298 103 I C -1.877 174.143 176.117 -0.162 0.000 1.235 103 I CA -0.768 60.370 61.300 -0.270 0.000 1.021 103 I CB 1.911 39.569 38.000 -0.571 0.000 1.259 103 I HN 0.203 nan 8.210 nan 0.000 0.427 104 A N 6.243 129.078 122.820 0.025 0.000 2.488 104 A HA 0.715 5.033 4.320 -0.003 0.000 0.298 104 A C -2.164 175.528 177.584 0.179 0.000 1.044 104 A CA -0.454 51.646 52.037 0.106 0.000 0.693 104 A CB 1.742 20.817 19.000 0.124 0.000 1.272 104 A HN 0.636 nan 8.150 nan 0.000 0.402 105 L N 2.541 123.883 121.223 0.199 0.000 2.313 105 L HA 0.795 5.133 4.340 -0.003 0.000 0.283 105 L C -1.619 175.391 176.870 0.234 0.000 1.013 105 L CA -0.460 54.511 54.840 0.218 0.000 0.816 105 L CB 1.139 43.264 42.059 0.111 0.000 1.236 105 L HN 0.545 nan 8.230 nan 0.000 0.419 106 L N 5.242 126.638 121.223 0.288 0.000 2.329 106 L HA 0.596 4.934 4.340 -0.003 0.000 0.279 106 L C -0.088 176.856 176.870 0.124 0.000 1.014 106 L CA -0.251 54.701 54.840 0.186 0.000 0.814 106 L CB 1.570 43.714 42.059 0.142 0.000 1.257 106 L HN 0.589 nan 8.230 nan 0.000 0.424 107 R N 3.223 123.640 120.500 -0.139 0.000 2.338 107 R HA 0.621 4.959 4.340 -0.003 0.000 0.317 107 R C -1.137 174.973 176.300 -0.316 0.000 0.968 107 R CA -0.632 55.094 56.100 -0.622 0.000 0.849 107 R CB 0.821 30.660 30.300 -0.769 0.000 1.128 107 R HN 0.609 nan 8.270 nan 0.000 0.448 108 L N 4.707 125.737 121.223 -0.321 0.000 2.395 108 L HA 0.156 4.495 4.340 -0.003 0.000 0.269 108 L C 1.976 178.761 176.870 -0.140 0.000 1.133 108 L CA -0.646 54.111 54.840 -0.139 0.000 0.812 108 L CB 1.190 43.175 42.059 -0.123 0.000 1.125 108 L HN 0.788 nan 8.230 nan 0.000 0.452 109 H N 1.391 120.397 119.070 -0.106 0.000 2.456 109 H HA -0.061 4.493 4.556 -0.003 0.000 0.296 109 H C 0.168 175.446 175.328 -0.083 0.000 1.079 109 H CA 0.678 56.674 56.048 -0.087 0.000 1.322 109 H CB 0.493 30.225 29.762 -0.049 0.000 1.388 109 H HN 0.658 nan 8.280 nan 0.000 0.538 110 Q N 1.238 120.609 119.800 -0.714 0.000 2.340 110 Q HA 0.380 4.718 4.340 -0.003 0.000 0.276 110 Q C -2.970 172.834 176.000 -0.327 0.000 1.048 110 Q CA -2.394 53.082 55.803 -0.545 0.000 0.832 110 Q CB 3.303 31.594 28.738 -0.745 0.000 1.373 110 Q HN 0.049 nan 8.270 nan 0.000 0.409 111 P HA -0.009 nan 4.420 nan 0.000 0.269 111 P C -0.223 177.025 177.300 -0.086 0.000 1.215 111 P CA -0.081 62.945 63.100 -0.123 0.000 0.780 111 P CB 0.626 32.279 31.700 -0.078 0.000 0.898 112 V N 0.279 120.170 119.914 -0.039 0.000 2.904 112 V HA 0.364 4.483 4.120 -0.003 0.000 0.305 112 V C 0.188 176.287 176.094 0.009 0.000 1.067 112 V CA -0.766 61.531 62.300 -0.005 0.000 1.044 112 V CB 1.102 32.942 31.823 0.029 0.000 1.050 112 V HN 0.239 nan 8.190 nan 0.000 0.475 113 V N 4.211 124.136 119.914 0.019 0.000 2.364 113 V HA 0.313 4.431 4.120 -0.003 0.000 0.272 113 V C 0.337 176.454 176.094 0.038 0.000 1.036 113 V CA -0.461 61.854 62.300 0.024 0.000 0.880 113 V CB 0.876 32.712 31.823 0.022 0.000 0.991 113 V HN 0.733 nan 8.190 nan 0.000 0.460 114 L N 5.997 127.244 121.223 0.041 0.000 2.490 114 L HA 0.389 4.728 4.340 -0.003 0.000 0.274 114 L C 0.780 177.674 176.870 0.039 0.000 1.201 114 L CA 0.545 55.414 54.840 0.048 0.000 0.869 114 L CB 0.556 42.647 42.059 0.052 0.000 1.123 114 L HN 0.924 nan 8.230 nan 0.000 0.484 115 T N -2.565 112.012 114.554 0.038 0.000 2.647 115 T HA 0.224 4.572 4.350 -0.003 0.000 0.295 115 T C 0.360 175.049 174.700 -0.018 0.000 1.126 115 T CA -0.737 61.381 62.100 0.030 0.000 1.040 115 T CB 1.275 70.184 68.868 0.070 0.000 1.472 115 T HN 0.379 nan 8.240 nan 0.000 0.500 116 D N -0.106 120.252 120.400 -0.070 0.000 2.221 116 D HA 0.001 4.640 4.640 -0.003 0.000 0.204 116 D C 1.299 177.344 176.300 -0.424 0.000 0.982 116 D CA 1.540 55.385 54.000 -0.258 0.000 0.857 116 D CB -0.213 40.367 40.800 -0.366 0.000 0.934 116 D HN 0.696 nan 8.370 nan 0.000 0.475 117 H N -1.802 117.236 119.070 -0.054 0.000 2.586 117 H HA 0.338 4.893 4.556 -0.003 0.000 0.273 117 H C -0.368 174.927 175.328 -0.054 0.000 0.997 117 H CA -0.074 55.931 56.048 -0.072 0.000 1.177 117 H CB 0.926 30.653 29.762 -0.060 0.000 1.471 117 H HN -0.156 nan 8.280 nan 0.000 0.538 118 V N 1.816 121.760 119.914 0.050 0.000 2.398 118 V HA 0.344 4.462 4.120 -0.003 0.000 0.282 118 V C -0.831 175.300 176.094 0.061 0.000 1.014 118 V CA -0.666 61.670 62.300 0.060 0.000 0.838 118 V CB 1.697 33.567 31.823 0.078 0.000 1.018 118 V HN -0.062 nan 8.190 nan 0.000 0.432 119 V N 6.863 126.827 119.914 0.082 0.000 2.841 119 V HA 0.577 4.696 4.120 -0.003 0.000 0.310 119 V C -2.436 173.852 176.094 0.323 0.000 1.090 119 V CA -1.733 60.664 62.300 0.162 0.000 0.930 119 V CB 3.286 35.191 31.823 0.137 0.000 1.014 119 V HN 0.612 nan 8.190 nan 0.000 0.425 120 P HA 0.331 nan 4.420 nan 0.000 0.281 120 P C -1.021 176.441 177.300 0.270 0.000 1.249 120 P CA -0.442 62.832 63.100 0.290 0.000 0.810 120 P CB 1.748 33.557 31.700 0.182 0.000 1.008 121 L N 3.163 124.433 121.223 0.077 0.000 2.334 121 L HA 0.285 4.624 4.340 -0.003 0.000 0.277 121 L C -0.457 176.306 176.870 -0.178 0.000 1.075 121 L CA -0.425 54.170 54.840 -0.408 0.000 0.804 121 L CB 0.415 42.066 42.059 -0.680 0.000 1.174 121 L HN 0.423 nan 8.230 nan 0.000 0.438 122 C N 5.346 124.499 119.300 -0.245 0.000 2.627 122 C HA 0.281 4.739 4.460 -0.003 0.000 0.404 122 C C 0.339 175.380 174.990 0.086 0.000 1.340 122 C CA -0.860 58.105 59.018 -0.088 0.000 1.758 122 C CB -0.674 26.930 27.740 -0.228 0.000 2.501 122 C HN 0.664 nan 8.230 nan 0.000 0.588 123 L N 8.384 129.683 121.223 0.126 0.000 2.325 123 L HA 0.407 4.745 4.340 -0.003 0.000 0.284 123 L C -1.459 175.548 176.870 0.229 0.000 1.089 123 L CA -1.066 53.875 54.840 0.168 0.000 0.836 123 L CB 0.247 42.382 42.059 0.127 0.000 1.184 123 L HN 0.530 nan 8.230 nan 0.000 0.444 124 P HA 0.138 nan 4.420 nan 0.000 0.274 124 P C -0.887 176.527 177.300 0.190 0.000 1.246 124 P CA -0.459 62.823 63.100 0.302 0.000 0.795 124 P CB 0.768 32.640 31.700 0.285 0.000 1.006 125 E N 0.403 120.703 120.200 0.167 0.000 2.373 125 E HA 0.064 4.413 4.350 -0.003 0.000 0.263 125 E C 1.331 177.995 176.600 0.107 0.000 1.073 125 E CA -0.449 56.016 56.400 0.109 0.000 0.894 125 E CB 0.967 30.706 29.700 0.066 0.000 1.008 125 E HN 0.422 nan 8.360 nan 0.000 0.420 126 R N 1.297 121.841 120.500 0.073 0.000 2.080 126 R HA -0.191 4.148 4.340 -0.003 0.000 0.236 126 R C 2.177 178.483 176.300 0.010 0.000 1.137 126 R CA 2.557 58.683 56.100 0.043 0.000 0.943 126 R CB -0.614 29.710 30.300 0.039 0.000 0.846 126 R HN 0.777 nan 8.270 nan 0.000 0.431 127 T N -0.518 114.048 114.554 0.020 0.000 2.635 127 T HA -0.232 4.116 4.350 -0.003 0.000 0.267 127 T C 1.050 175.748 174.700 -0.004 0.000 1.040 127 T CA 0.803 62.904 62.100 0.001 0.000 1.156 127 T CB -0.817 68.059 68.868 0.013 0.000 0.863 127 T HN 0.229 nan 8.240 nan 0.000 0.430 128 F N 3.544 123.408 119.950 -0.143 0.000 2.629 128 F HA 0.399 4.924 4.527 -0.003 0.000 0.369 128 F C 0.053 175.693 175.800 -0.266 0.000 1.125 128 F CA -0.482 57.382 58.000 -0.226 0.000 1.330 128 F CB -0.014 38.833 39.000 -0.255 0.000 1.071 128 F HN 0.268 nan 8.300 nan 0.000 0.595 135 F N 1.585 121.534 119.950 -0.003 0.000 2.397 135 F HA 0.556 5.082 4.527 -0.003 0.000 0.331 135 F C 0.424 176.240 175.800 0.026 0.000 1.090 135 F CA -0.028 57.984 58.000 0.020 0.000 1.065 135 F CB 1.875 40.903 39.000 0.047 0.000 1.184 135 F HN -0.144 nan 8.300 nan 0.000 0.499 136 S N 1.711 117.519 115.700 0.180 0.000 2.570 136 S HA 0.609 5.077 4.470 -0.003 0.000 0.270 136 S C -1.236 173.369 174.600 0.009 0.000 1.149 136 S CA -0.864 57.353 58.200 0.030 0.000 0.837 136 S CB 1.669 64.605 63.200 -0.440 0.000 1.124 136 S HN 0.374 nan 8.310 nan 0.000 0.465 137 L N 2.281 123.544 121.223 0.067 0.000 2.307 137 L HA 0.728 5.067 4.340 -0.003 0.000 0.282 137 L C -0.421 176.438 176.870 -0.019 0.000 1.051 137 L CA -0.896 53.968 54.840 0.039 0.000 0.804 137 L CB 1.316 43.387 42.059 0.019 0.000 1.197 137 L HN 0.530 nan 8.230 nan 0.000 0.431 138 V N 0.181 120.119 119.914 0.041 0.000 2.680 138 V HA 0.923 5.041 4.120 -0.003 0.000 0.309 138 V C -0.203 175.943 176.094 0.087 0.000 1.052 138 V CA -0.393 61.976 62.300 0.115 0.000 0.908 138 V CB 1.627 33.582 31.823 0.220 0.000 1.001 138 V HN 0.860 nan 8.190 nan 0.000 0.431 139 S N 1.714 117.460 115.700 0.078 0.000 2.607 139 S HA 1.064 5.532 4.470 -0.003 0.000 0.273 139 S C -0.162 174.407 174.600 -0.051 0.000 1.148 139 S CA -0.218 57.967 58.200 -0.025 0.000 0.833 139 S CB 1.613 64.757 63.200 -0.094 0.000 1.130 139 S HN 2.484 nan 8.310 nan 0.000 0.470 140 G N -0.595 108.085 108.800 -0.199 0.000 2.320 140 G HA2 0.357 4.316 3.960 -0.003 0.000 0.297 140 G HA3 0.357 4.316 3.960 -0.003 0.000 0.297 140 G C -1.447 173.308 174.900 -0.242 0.000 1.344 140 G CA -0.794 44.200 45.100 -0.176 0.000 0.851 140 G HN 0.658 nan 8.290 nan 0.000 0.567 141 W N 1.294 122.604 121.300 0.018 0.000 3.067 141 W HA 0.395 5.053 4.660 -0.003 0.000 0.417 141 W C 1.128 177.649 176.519 0.002 0.000 1.029 141 W CA -0.125 57.218 57.345 -0.003 0.000 1.992 141 W CB 0.818 30.268 29.460 -0.016 0.000 1.122 141 W HN 0.833 nan 8.180 nan 0.000 0.681 142 G N 1.083 109.990 108.800 0.179 0.000 2.631 142 G HA2 0.058 4.017 3.960 -0.003 0.000 0.271 142 G HA3 0.058 4.017 3.960 -0.003 0.000 0.271 142 G C 0.135 175.088 174.900 0.089 0.000 1.302 142 G CA -0.468 44.706 45.100 0.122 0.000 1.002 142 G HN 0.079 nan 8.290 nan 0.000 0.519 143 Q N -0.665 119.175 119.800 0.067 0.000 2.283 143 Q HA 0.044 4.382 4.340 -0.003 0.000 0.301 143 Q C 1.265 177.291 176.000 0.043 0.000 1.063 143 Q CA -0.081 55.751 55.803 0.050 0.000 0.952 143 Q CB 0.897 29.659 28.738 0.039 0.000 1.166 143 Q HN 0.397 nan 8.270 nan 0.000 0.381 144 L N 2.397 123.642 121.223 0.036 0.000 2.395 144 L HA 0.033 4.372 4.340 -0.003 0.000 0.218 144 L C 0.418 177.302 176.870 0.023 0.000 1.130 144 L CA 0.764 55.621 54.840 0.027 0.000 0.826 144 L CB 0.032 42.105 42.059 0.022 0.000 0.941 144 L HN 0.487 nan 8.230 nan 0.000 0.451 145 L N -2.084 119.153 121.223 0.023 0.000 2.479 145 L HA 0.333 4.672 4.340 -0.003 0.000 0.255 145 L C -0.801 176.082 176.870 0.020 0.000 1.026 145 L CA -1.007 53.845 54.840 0.019 0.000 0.842 145 L CB 1.997 44.064 42.059 0.014 0.000 1.444 145 L HN -0.276 nan 8.230 nan 0.000 0.409 146 D N 2.282 122.693 120.400 0.018 0.000 2.417 146 D HA 0.194 4.833 4.640 -0.003 0.000 0.250 146 D C 0.109 176.417 176.300 0.014 0.000 1.166 146 D CA 0.528 54.538 54.000 0.017 0.000 0.881 146 D CB 0.505 41.314 40.800 0.015 0.000 1.164 146 D HN 0.428 nan 8.370 nan 0.000 0.467 150 A N -0.275 122.556 122.820 0.017 0.000 2.332 150 A HA 0.742 5.061 4.320 -0.003 0.000 0.258 150 A C 1.119 178.721 177.584 0.030 0.000 1.087 150 A CA 0.747 52.796 52.037 0.020 0.000 0.802 150 A CB -0.010 19.000 19.000 0.016 0.000 1.042 150 A HN 2.000 nan 8.150 nan 0.000 0.489 151 T N -0.819 113.757 114.554 0.037 0.000 2.849 151 T HA 0.612 4.961 4.350 -0.003 0.000 0.284 151 T C 0.259 175.002 174.700 0.071 0.000 1.004 151 T CA -0.073 62.063 62.100 0.061 0.000 1.021 151 T CB 0.987 69.895 68.868 0.067 0.000 1.013 151 T HN 1.436 nan 8.240 nan 0.000 0.527 152 A N 1.078 123.964 122.820 0.111 0.000 2.316 152 A HA 0.613 4.932 4.320 -0.003 0.000 0.284 152 A C 0.921 178.611 177.584 0.178 0.000 1.115 152 A CA -0.805 51.301 52.037 0.116 0.000 0.812 152 A CB 0.252 19.305 19.000 0.088 0.000 1.064 152 A HN 0.747 nan 8.150 nan 0.000 0.489 153 L N 0.479 121.771 121.223 0.115 0.000 2.307 153 L HA 0.167 4.506 4.340 -0.003 0.000 0.211 153 L C 0.886 177.844 176.870 0.147 0.000 1.099 153 L CA 1.468 56.365 54.840 0.095 0.000 0.816 153 L CB -0.370 41.708 42.059 0.031 0.000 0.952 153 L HN 0.757 nan 8.230 nan 0.000 0.455 154 E N -0.321 119.937 120.200 0.097 0.000 2.212 154 E HA 0.273 4.622 4.350 -0.003 0.000 0.268 154 E C -1.054 175.456 176.600 -0.150 0.000 0.902 154 E CA -1.211 55.149 56.400 -0.067 0.000 0.779 154 E CB 2.341 31.929 29.700 -0.187 0.000 1.172 154 E HN -0.174 nan 8.360 nan 0.000 0.409 155 L N 3.564 124.546 121.223 -0.402 0.000 2.559 155 L HA 0.014 4.353 4.340 -0.003 0.000 0.274 155 L C -0.743 175.865 176.870 -0.436 0.000 1.205 155 L CA 0.911 55.204 54.840 -0.912 0.000 0.907 155 L CB 0.044 41.582 42.059 -0.867 0.000 1.153 155 L HN 0.490 nan 8.230 nan 0.000 0.490 156 M N 5.777 125.141 119.600 -0.393 0.000 2.472 156 M HA 0.499 4.977 4.480 -0.003 0.000 0.331 156 M C -0.608 175.595 176.300 -0.161 0.000 1.170 156 M CA -0.569 54.616 55.300 -0.191 0.000 1.009 156 M CB 1.471 34.004 32.600 -0.111 0.000 1.672 156 M HN 0.460 nan 8.290 nan 0.000 0.453 157 V N 3.714 123.574 119.914 -0.090 0.000 2.876 157 V HA 0.808 4.926 4.120 -0.003 0.000 0.312 157 V C -1.985 174.109 176.094 -0.001 0.000 1.085 157 V CA -0.781 61.486 62.300 -0.055 0.000 0.945 157 V CB 2.758 34.534 31.823 -0.078 0.000 1.017 157 V HN 0.798 nan 8.190 nan 0.000 0.428 158 L N 5.120 126.368 121.223 0.043 0.000 2.455 158 L HA 0.569 4.907 4.340 -0.003 0.000 0.264 158 L C -0.713 176.239 176.870 0.138 0.000 0.968 158 L CA -0.095 54.800 54.840 0.093 0.000 0.827 158 L CB 2.155 44.288 42.059 0.125 0.000 1.317 158 L HN 0.779 nan 8.230 nan 0.000 0.407 159 N N 3.323 122.128 118.700 0.175 0.000 2.434 159 N HA 0.638 5.377 4.740 -0.003 0.000 0.272 159 N C -1.148 174.609 175.510 0.412 0.000 1.040 159 N CA -0.440 52.759 53.050 0.249 0.000 0.956 159 N CB 1.152 39.750 38.487 0.185 0.000 1.108 159 N HN 0.561 nan 8.380 nan 0.000 0.481 160 V N 1.756 121.891 119.914 0.369 0.000 2.876 160 V HA 0.715 4.834 4.120 -0.003 0.000 0.312 160 V C -2.769 173.337 176.094 0.020 0.000 1.085 160 V CA -2.189 60.278 62.300 0.278 0.000 0.945 160 V CB 1.982 33.927 31.823 0.204 0.000 1.017 160 V HN 0.537 nan 8.190 nan 0.000 0.428 161 P HA 0.426 nan 4.420 nan 0.000 0.288 161 P C -1.021 176.055 177.300 -0.374 0.000 1.267 161 P CA -0.489 62.168 63.100 -0.739 0.000 0.815 161 P CB 1.744 32.864 31.700 -0.967 0.000 0.989 162 R N 2.620 122.927 120.500 -0.321 0.000 2.457 162 R HA 0.530 4.868 4.340 -0.003 0.000 0.284 162 R C -0.754 175.384 176.300 -0.270 0.000 1.024 162 R CA -0.500 55.470 56.100 -0.217 0.000 1.025 162 R CB 0.309 30.449 30.300 -0.268 0.000 1.063 162 R HN 0.338 nan 8.270 nan 0.000 0.493 163 L N 2.918 123.996 121.223 -0.242 0.000 2.301 163 L HA 0.467 4.805 4.340 -0.003 0.000 0.264 163 L C -0.183 176.568 176.870 -0.197 0.000 1.016 163 L CA -0.795 53.880 54.840 -0.275 0.000 0.821 163 L CB 1.615 43.413 42.059 -0.436 0.000 1.346 163 L HN 0.567 nan 8.230 nan 0.000 0.429 164 M N 0.365 119.858 119.600 -0.177 0.000 2.217 164 M HA 0.154 4.633 4.480 -0.003 0.000 0.354 164 M C 1.278 177.513 176.300 -0.109 0.000 1.225 164 M CA 0.104 55.326 55.300 -0.130 0.000 1.137 164 M CB 0.847 33.379 32.600 -0.113 0.000 1.576 164 M HN 0.708 nan 8.290 nan 0.000 0.461 165 T N 1.248 115.761 114.554 -0.068 0.000 2.699 165 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 165 T C 1.615 176.290 174.700 -0.042 0.000 1.036 165 T CA 1.882 63.958 62.100 -0.040 0.000 1.147 165 T CB -0.113 68.748 68.868 -0.011 0.000 0.862 165 T HN 0.706 nan 8.240 nan 0.000 0.446 166 Q N 0.689 120.462 119.800 -0.046 0.000 2.045 166 Q HA -0.232 4.107 4.340 -0.003 0.000 0.206 166 Q C 2.072 178.047 176.000 -0.042 0.000 0.991 166 Q CA 2.096 57.878 55.803 -0.035 0.000 0.851 166 Q CB -0.317 28.398 28.738 -0.039 0.000 0.911 166 Q HN 0.353 nan 8.270 nan 0.000 0.418 167 D N -0.397 119.961 120.400 -0.070 0.000 2.263 167 D HA -0.123 4.515 4.640 -0.003 0.000 0.208 167 D C 1.886 178.124 176.300 -0.104 0.000 0.971 167 D CA 0.819 54.770 54.000 -0.083 0.000 0.867 167 D CB -0.388 40.344 40.800 -0.114 0.000 0.929 167 D HN 0.355 nan 8.370 nan 0.000 0.492 168 c N -0.090 118.432 118.600 -0.131 0.000 2.476 168 c HA 0.146 4.714 4.570 -0.003 0.000 0.278 168 c C 1.151 175.251 174.090 0.015 0.000 1.274 168 c CA -0.335 55.906 56.329 -0.146 0.000 1.713 168 c CB -1.122 41.296 42.510 -0.153 0.000 2.039 168 c HN 0.199 nan 8.230 nan 0.000 0.484 169 L N 2.841 124.075 121.223 0.020 0.000 2.540 169 L HA 0.179 4.518 4.340 -0.003 0.000 0.276 169 L C -1.113 175.791 176.870 0.057 0.000 1.212 169 L CA -0.845 54.028 54.840 0.054 0.000 0.893 169 L CB -0.752 41.330 42.059 0.039 0.000 1.138 169 L HN 0.370 nan 8.230 nan 0.000 0.491 176 I N 2.221 122.918 120.570 0.211 0.000 2.291 176 I HA 0.158 4.326 4.170 -0.003 0.000 0.292 176 I C 0.983 177.181 176.117 0.135 0.000 1.064 176 I CA -0.065 61.373 61.300 0.229 0.000 1.269 176 I CB 0.486 38.586 38.000 0.166 0.000 1.418 176 I HN 0.542 nan 8.210 nan 0.000 0.485 177 T N 1.437 116.074 114.554 0.138 0.000 2.884 177 T HA 0.251 4.599 4.350 -0.003 0.000 0.277 177 T C 1.015 175.724 174.700 0.015 0.000 0.976 177 T CA -0.676 61.474 62.100 0.085 0.000 0.956 177 T CB 1.423 70.373 68.868 0.137 0.000 1.113 177 T HN 0.443 nan 8.240 nan 0.000 0.554 178 E N -0.196 119.934 120.200 -0.117 0.000 2.409 178 E HA -0.065 4.284 4.350 -0.003 0.000 0.198 178 E C 0.595 176.954 176.600 -0.402 0.000 1.024 178 E CA 0.929 57.154 56.400 -0.292 0.000 0.861 178 E CB -0.235 29.197 29.700 -0.446 0.000 0.788 178 E HN 0.741 nan 8.360 nan 0.000 0.521 179 Y N -0.491 119.809 120.300 -0.000 0.000 2.495 179 Y HA 0.247 4.795 4.550 -0.004 0.000 0.293 179 Y C 0.854 176.810 175.900 0.094 0.000 1.186 179 Y CA 0.116 58.228 58.100 0.020 0.000 1.266 179 Y CB 0.005 38.398 38.460 -0.113 0.000 1.101 179 Y HN -0.101 nan 8.280 nan 0.000 0.517 180 M N -0.488 119.204 119.600 0.154 0.000 2.716 180 M HA 0.565 5.043 4.480 -0.003 0.000 0.278 180 M C -1.540 174.849 176.300 0.149 0.000 1.281 180 M CA -1.049 54.319 55.300 0.112 0.000 0.814 180 M CB 3.131 35.809 32.600 0.130 0.000 1.719 180 M HN -0.046 nan 8.290 nan 0.000 0.457 181 F N -1.407 118.541 119.950 -0.004 0.000 2.703 181 F HA 0.761 5.286 4.527 -0.003 0.000 0.308 181 F C -1.819 173.948 175.800 -0.056 0.000 1.126 181 F CA -1.462 56.500 58.000 -0.063 0.000 0.959 181 F CB 0.515 39.452 39.000 -0.106 0.000 1.297 181 F HN 0.598 nan 8.300 nan 0.000 0.441 182 c N 2.299 120.991 118.600 0.153 0.000 2.364 182 c HA 0.963 5.531 4.570 -0.003 0.000 0.356 182 c C 0.172 174.346 174.090 0.141 0.000 1.201 182 c CA 0.002 56.355 56.329 0.039 0.000 2.227 182 c CB 0.561 42.992 42.510 -0.132 0.000 2.387 182 c HN 1.161 nan 8.230 nan 0.000 0.546 183 A N 2.000 124.929 122.820 0.182 0.000 2.550 183 A HA 0.627 4.945 4.320 -0.003 0.000 0.282 183 A C -1.363 176.377 177.584 0.259 0.000 1.071 183 A CA -0.420 51.703 52.037 0.143 0.000 0.838 183 A CB 0.150 19.229 19.000 0.132 0.000 1.361 183 A HN 0.737 nan 8.150 nan 0.000 0.408 184 Y N 1.043 121.508 120.300 0.275 0.000 2.335 184 Y HA 0.442 4.991 4.550 -0.002 0.000 0.323 184 Y C 1.590 177.309 175.900 -0.301 0.000 1.224 184 Y CA 0.084 58.256 58.100 0.120 0.000 1.241 184 Y CB 1.650 40.167 38.460 0.095 0.000 1.235 184 Y HN 0.698 nan 8.280 nan 0.000 0.492 185 S N -1.488 114.033 115.700 -0.299 0.000 2.557 185 S HA -0.015 4.454 4.470 -0.003 0.000 0.223 185 S C 0.343 174.840 174.600 -0.173 0.000 0.969 185 S CA -0.006 57.889 58.200 -0.508 0.000 0.927 185 S CB -0.391 62.411 63.200 -0.664 0.000 0.806 185 S HN 0.742 nan 8.310 nan 0.000 0.489 186 D N 1.371 121.752 120.400 -0.032 0.000 2.325 186 D HA 0.232 4.870 4.640 -0.003 0.000 0.225 186 D C 1.062 177.349 176.300 -0.021 0.000 1.096 186 D CA 0.139 54.130 54.000 -0.014 0.000 0.844 186 D CB -0.758 40.055 40.800 0.022 0.000 0.925 186 D HN 0.448 nan 8.370 nan 0.000 0.513 187 G N 1.264 110.047 108.800 -0.027 0.000 2.370 187 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.295 187 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.295 187 G C -0.233 174.660 174.900 -0.010 0.000 1.045 187 G CA -0.097 44.995 45.100 -0.013 0.000 1.199 187 G HN 0.418 nan 8.290 nan 0.000 0.513 188 K N 0.577 120.960 120.400 -0.027 0.000 2.561 188 K HA 0.389 4.708 4.320 -0.003 0.000 0.280 188 K C 0.404 177.125 176.600 0.202 0.000 0.975 188 K CA 0.932 57.251 56.287 0.053 0.000 1.024 188 K CB 0.514 32.985 32.500 -0.048 0.000 0.883 188 K HN 0.537 nan 8.250 nan 0.000 0.496 189 D N -0.504 120.003 120.400 0.178 0.000 2.926 189 D HA 0.095 4.733 4.640 -0.003 0.000 0.282 189 D C -1.285 175.111 176.300 0.160 0.000 1.201 189 D CA -0.363 53.754 54.000 0.196 0.000 0.735 189 D CB 0.678 41.558 40.800 0.134 0.000 1.257 189 D HN 0.400 nan 8.370 nan 0.000 0.428 190 S N -0.311 115.490 115.700 0.169 0.000 2.693 190 S HA 0.796 5.264 4.470 -0.003 0.000 0.276 190 S C 0.044 174.684 174.600 0.066 0.000 1.192 190 S CA -0.511 57.768 58.200 0.132 0.000 0.994 190 S CB 1.564 64.866 63.200 0.170 0.000 1.012 190 S HN 0.736 nan 8.310 nan 0.000 0.550 191 c N -0.111 118.524 118.600 0.058 0.000 3.335 191 c HA 0.561 5.129 4.570 -0.003 0.000 0.356 191 c C -0.948 173.174 174.090 0.053 0.000 1.570 191 c CA -0.870 55.485 56.329 0.045 0.000 1.271 191 c CB 0.973 43.510 42.510 0.046 0.000 1.873 191 c HN 1.040 nan 8.230 nan 0.000 0.439 192 K N 1.020 121.451 120.400 0.051 0.000 2.489 192 K HA 0.380 4.698 4.320 -0.003 0.000 0.278 192 K C 1.011 177.652 176.600 0.067 0.000 1.000 192 K CA 1.469 57.795 56.287 0.064 0.000 1.012 192 K CB 0.097 32.627 32.500 0.050 0.000 0.903 192 K HN 1.240 nan 8.250 nan 0.000 0.485 193 G N 2.717 111.561 108.800 0.074 0.000 2.254 193 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.225 193 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.225 193 G C 0.476 175.434 174.900 0.096 0.000 1.003 193 G CA 0.089 45.231 45.100 0.071 0.000 0.622 193 G HN 0.697 nan 8.290 nan 0.000 0.507 194 D N 1.152 121.610 120.400 0.098 0.000 2.348 194 D HA 0.186 4.824 4.640 -0.003 0.000 0.211 194 D C 1.227 177.591 176.300 0.107 0.000 0.998 194 D CA 0.672 54.738 54.000 0.110 0.000 0.873 194 D CB 0.140 41.001 40.800 0.102 0.000 0.925 194 D HN 0.359 nan 8.370 nan 0.000 0.524 195 S N -0.383 115.371 115.700 0.090 0.000 2.546 195 S HA 0.303 4.771 4.470 -0.003 0.000 0.290 195 S C 1.543 176.161 174.600 0.029 0.000 1.290 195 S CA 0.707 58.954 58.200 0.077 0.000 1.069 195 S CB 1.008 64.253 63.200 0.074 0.000 0.846 195 S HN 0.470 nan 8.310 nan 0.000 0.495 196 G N 2.578 111.419 108.800 0.068 0.000 2.241 196 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.244 196 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.244 196 G C 0.451 175.444 174.900 0.154 0.000 0.998 196 G CA -0.152 45.005 45.100 0.094 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.519 197 G N 1.429 110.327 108.800 0.164 0.000 2.614 197 G HA2 0.513 4.471 3.960 -0.003 0.000 0.239 197 G HA3 0.513 4.471 3.960 -0.003 0.000 0.239 197 G C -1.666 173.372 174.900 0.230 0.000 1.240 197 G CA 0.059 45.274 45.100 0.192 0.000 0.842 197 G HN 0.405 nan 8.290 nan 0.000 0.584 198 P HA 0.108 nan 4.420 nan 0.000 0.282 198 P C -0.887 176.576 177.300 0.272 0.000 1.249 198 P CA -0.209 63.041 63.100 0.251 0.000 0.806 198 P CB 1.229 33.070 31.700 0.235 0.000 0.984 199 H N 2.518 121.698 119.070 0.183 0.000 2.673 199 H HA 0.519 5.073 4.556 -0.003 0.000 0.293 199 H C -1.279 174.153 175.328 0.173 0.000 1.065 199 H CA -0.577 55.552 56.048 0.134 0.000 1.236 199 H CB 0.559 30.363 29.762 0.070 0.000 1.389 199 H HN 0.417 nan 8.280 nan 0.000 0.481 200 A N 4.420 127.288 122.820 0.080 0.000 2.290 200 A HA 0.506 4.824 4.320 -0.003 0.000 0.310 200 A C -0.183 177.636 177.584 0.391 0.000 1.202 200 A CA -0.556 51.617 52.037 0.226 0.000 0.837 200 A CB 0.677 19.796 19.000 0.197 0.000 1.139 200 A HN 0.676 nan 8.150 nan 0.000 0.509 201 T N 2.607 117.404 114.554 0.405 0.000 2.807 201 T HA 0.369 4.717 4.350 -0.003 0.000 0.279 201 T C -0.436 174.334 174.700 0.117 0.000 0.993 201 T CA -0.232 62.030 62.100 0.271 0.000 0.970 201 T CB 0.656 69.607 68.868 0.139 0.000 0.950 201 T HN 0.696 nan 8.240 nan 0.000 0.441 202 H N 2.462 121.261 119.070 -0.451 0.000 2.473 202 H HA 0.416 4.971 4.556 -0.002 0.000 0.327 202 H C -1.723 173.487 175.328 -0.195 0.000 1.105 202 H CA -0.444 55.084 56.048 -0.867 0.000 1.280 202 H CB 0.824 29.626 29.762 -1.601 0.000 1.450 202 H HN 0.687 nan 8.280 nan 0.000 0.492 203 Y N 4.821 124.761 120.300 -0.600 0.000 2.323 203 Y HA 0.183 4.731 4.550 -0.002 0.000 0.322 203 Y C -0.166 175.585 175.900 -0.247 0.000 1.133 203 Y CA -0.780 57.195 58.100 -0.207 0.000 1.093 203 Y CB 0.607 39.068 38.460 0.002 0.000 1.203 203 Y HN 0.888 nan 8.280 nan 0.000 0.427 204 R N 4.339 124.451 120.500 -0.647 0.000 3.188 204 R HA -0.224 4.115 4.340 -0.003 0.000 0.247 204 R C 0.971 177.123 176.300 -0.246 0.000 0.918 204 R CA 1.279 57.131 56.100 -0.414 0.000 0.629 204 R CB -1.673 28.333 30.300 -0.490 0.000 1.087 204 R HN 1.510 nan 8.270 nan 0.000 0.462 205 G N -1.249 107.385 108.800 -0.277 0.000 2.159 205 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.256 205 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.256 205 G C 0.121 174.910 174.900 -0.185 0.000 0.977 205 G CA 0.649 45.693 45.100 -0.093 0.000 0.652 205 G HN 0.488 nan 8.290 nan 0.000 0.531 206 T N -0.733 113.553 114.554 -0.448 0.000 2.909 206 T HA 0.550 4.899 4.350 -0.003 0.000 0.299 206 T C -0.985 173.418 174.700 -0.495 0.000 1.073 206 T CA -0.530 61.394 62.100 -0.293 0.000 0.999 206 T CB 1.567 70.319 68.868 -0.194 0.000 1.098 206 T HN 0.322 nan 8.240 nan 0.000 0.477 207 W N 1.679 122.752 121.300 -0.378 0.000 2.496 207 W HA 0.689 5.347 4.660 -0.003 0.000 0.327 207 W C -0.846 175.254 176.519 -0.698 0.000 1.086 207 W CA -0.436 56.701 57.345 -0.346 0.000 1.222 207 W CB 0.759 30.051 29.460 -0.279 0.000 1.304 207 W HN 0.563 nan 8.180 nan 0.000 0.547 208 Y N 1.839 122.191 120.300 0.087 0.000 2.545 208 Y HA 0.472 5.021 4.550 -0.003 0.000 0.348 208 Y C -0.504 175.419 175.900 0.038 0.000 1.002 208 Y CA -1.545 56.577 58.100 0.038 0.000 1.039 208 Y CB 1.149 39.673 38.460 0.107 0.000 1.271 208 Y HN 0.109 nan 8.280 nan 0.000 0.467 209 L N 2.148 123.479 121.223 0.181 0.000 2.278 209 L HA 0.378 4.716 4.340 -0.003 0.000 0.287 209 L C 0.703 177.708 176.870 0.225 0.000 1.072 209 L CA 0.551 55.492 54.840 0.168 0.000 0.819 209 L CB 0.304 42.443 42.059 0.134 0.000 1.176 209 L HN 0.900 nan 8.230 nan 0.000 0.435 210 T N 0.562 115.283 114.554 0.279 0.000 2.958 210 T HA 0.555 4.904 4.350 -0.003 0.000 0.256 210 T C 0.569 175.485 174.700 0.361 0.000 0.983 210 T CA 0.238 62.492 62.100 0.257 0.000 0.924 210 T CB 0.322 69.307 68.868 0.195 0.000 1.136 210 T HN 0.708 nan 8.240 nan 0.000 0.506 211 G N 0.482 109.527 108.800 0.407 0.000 2.684 211 G HA2 0.687 4.646 3.960 -0.003 0.000 0.290 211 G HA3 0.687 4.646 3.960 -0.003 0.000 0.290 211 G C -1.995 173.095 174.900 0.317 0.000 1.425 211 G CA -0.971 44.333 45.100 0.340 0.000 0.822 211 G HN 0.333 nan 8.290 nan 0.000 0.482 212 I N 0.681 121.408 120.570 0.262 0.000 2.499 212 I HA 0.257 4.425 4.170 -0.003 0.000 0.288 212 I C 0.034 176.297 176.117 0.244 0.000 1.048 212 I CA -1.065 60.381 61.300 0.244 0.000 1.062 212 I CB 2.372 40.465 38.000 0.155 0.000 1.238 212 I HN 0.181 nan 8.210 nan 0.000 0.426 213 V N 4.996 125.069 119.914 0.265 0.000 2.539 213 V HA -0.053 4.065 4.120 -0.003 0.000 0.300 213 V C 0.879 176.968 176.094 -0.008 0.000 1.019 213 V CA 0.907 63.242 62.300 0.058 0.000 1.160 213 V CB 0.762 32.659 31.823 0.123 0.000 0.901 213 V HN 0.990 nan 8.190 nan 0.000 0.481 214 S N 5.054 120.647 115.700 -0.177 0.000 3.249 214 S HA 0.335 4.803 4.470 -0.003 0.000 0.237 214 S C -0.019 174.651 174.600 0.116 0.000 1.007 214 S CA 0.094 58.329 58.200 0.057 0.000 0.811 214 S CB 0.552 63.810 63.200 0.098 0.000 0.832 214 S HN 0.890 nan 8.310 nan 0.000 0.573 215 W N 0.029 121.176 121.300 -0.256 0.000 2.923 215 W HA 0.628 5.286 4.660 -0.003 0.000 0.373 215 W C -0.650 175.748 176.519 -0.201 0.000 1.205 215 W CA -0.483 56.728 57.345 -0.224 0.000 1.180 215 W CB 0.363 29.695 29.460 -0.214 0.000 1.477 215 W HN 0.667 nan 8.180 nan 0.000 0.581 216 G N 0.362 109.253 108.800 0.151 0.000 2.377 216 G HA2 0.318 4.277 3.960 -0.003 0.000 0.297 216 G HA3 0.318 4.277 3.960 -0.003 0.000 0.297 216 G C -1.631 173.328 174.900 0.098 0.000 1.547 216 G CA -1.002 44.062 45.100 -0.059 0.000 0.833 216 G HN 0.534 nan 8.290 nan 0.000 0.583 220 c N 1.252 119.858 118.600 0.010 0.000 2.975 220 c HA 0.786 5.354 4.570 -0.003 0.000 0.234 220 c C 0.052 174.158 174.090 0.026 0.000 1.666 220 c CA -0.309 56.031 56.329 0.019 0.000 1.534 220 c CB -1.130 41.395 42.510 0.025 0.000 2.642 220 c HN 0.742 nan 8.230 nan 0.000 0.516 221 T N 0.151 114.729 114.554 0.039 0.000 3.933 221 T HA 0.149 4.497 4.350 -0.003 0.000 0.379 221 T C -0.305 174.428 174.700 0.055 0.000 1.232 221 T CA -0.419 61.723 62.100 0.069 0.000 1.122 221 T CB 1.215 70.152 68.868 0.116 0.000 1.239 221 T HN -0.013 nan 8.240 nan 0.000 0.475 222 V N 2.801 122.723 119.914 0.014 0.000 2.681 222 V HA 0.288 4.407 4.120 -0.003 0.000 0.306 222 V C 1.684 177.705 176.094 -0.122 0.000 1.077 222 V CA 2.097 64.367 62.300 -0.049 0.000 1.224 222 V CB 0.320 32.124 31.823 -0.032 0.000 0.879 222 V HN 1.426 nan 8.190 nan 0.000 0.494 223 G N 3.341 111.997 108.800 -0.240 0.000 2.179 223 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.260 223 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.260 223 G C 0.057 174.559 174.900 -0.664 0.000 0.977 223 G CA 0.208 45.069 45.100 -0.399 0.000 0.641 223 G HN 0.814 nan 8.290 nan 0.000 0.533 224 H N -1.389 117.504 119.070 -0.295 0.000 2.865 224 H HA 0.722 5.276 4.556 -0.003 0.000 0.372 224 H C -0.731 174.309 175.328 -0.479 0.000 1.173 224 H CA -0.672 55.219 56.048 -0.262 0.000 1.147 224 H CB 1.563 31.271 29.762 -0.090 0.000 1.805 224 H HN 0.068 nan 8.280 nan 0.000 0.553 225 F N -0.720 119.292 119.950 0.102 0.000 2.598 225 F HA 0.489 5.015 4.527 -0.002 0.000 0.327 225 F C 1.148 176.907 175.800 -0.069 0.000 1.057 225 F CA -0.791 57.226 58.000 0.030 0.000 0.957 225 F CB 1.347 40.347 39.000 -0.000 0.000 1.278 225 F HN 0.543 nan 8.300 nan 0.000 0.484 226 G N 0.415 109.314 108.800 0.164 0.000 2.444 226 G HA2 0.510 4.468 3.960 -0.003 0.000 0.268 226 G HA3 0.510 4.468 3.960 -0.003 0.000 0.268 226 G C -1.332 173.391 174.900 -0.294 0.000 1.203 226 G CA -0.406 44.630 45.100 -0.106 0.000 0.835 226 G HN 0.439 nan 8.290 nan 0.000 0.543 227 V N 1.661 121.098 119.914 -0.796 0.000 2.513 227 V HA 0.479 4.598 4.120 -0.003 0.000 0.299 227 V C -0.998 174.499 176.094 -0.994 0.000 1.035 227 V CA -0.667 61.095 62.300 -0.896 0.000 0.889 227 V CB 1.092 31.953 31.823 -1.604 0.000 0.988 227 V HN 0.631 nan 8.190 nan 0.000 0.440 228 Y N 0.581 120.443 120.300 -0.730 0.000 2.485 228 Y HA 0.490 5.038 4.550 -0.003 0.000 0.345 228 Y C 0.792 176.346 175.900 -0.575 0.000 0.998 228 Y CA -0.959 56.716 58.100 -0.708 0.000 1.059 228 Y CB 1.723 39.530 38.460 -1.088 0.000 1.234 228 Y HN 0.529 nan 8.280 nan 0.000 0.461 229 T N 2.448 116.944 114.554 -0.097 0.000 2.853 229 T HA 0.105 4.454 4.350 -0.003 0.000 0.298 229 T C 0.273 175.067 174.700 0.157 0.000 0.978 229 T CA -0.390 61.747 62.100 0.061 0.000 1.152 229 T CB -0.066 68.849 68.868 0.078 0.000 0.914 229 T HN 0.427 nan 8.240 nan 0.000 0.539 230 R N 4.005 124.681 120.500 0.295 0.000 2.441 230 R HA 0.194 4.532 4.340 -0.003 0.000 0.300 230 R C 0.998 177.547 176.300 0.415 0.000 1.284 230 R CA -0.128 56.221 56.100 0.415 0.000 1.069 230 R CB -0.620 29.873 30.300 0.321 0.000 1.087 230 R HN 0.528 nan 8.270 nan 0.000 0.519 231 V N 2.563 122.711 119.914 0.390 0.000 2.380 231 V HA -0.322 3.796 4.120 -0.003 0.000 0.251 231 V C 2.182 178.469 176.094 0.323 0.000 1.063 231 V CA 2.257 64.793 62.300 0.394 0.000 1.055 231 V CB -0.559 31.442 31.823 0.297 0.000 0.657 231 V HN 0.935 nan 8.190 nan 0.000 0.455 232 S N -0.189 115.627 115.700 0.194 0.000 2.420 232 S HA -0.306 4.162 4.470 -0.003 0.000 0.237 232 S C 1.777 176.428 174.600 0.086 0.000 1.023 232 S CA 1.413 59.677 58.200 0.106 0.000 0.991 232 S CB -0.481 62.729 63.200 0.016 0.000 0.792 232 S HN 0.663 nan 8.310 nan 0.000 0.488 233 Q N -0.221 119.602 119.800 0.038 0.000 2.436 233 Q HA 0.048 4.387 4.340 -0.003 0.000 0.209 233 Q C 0.523 176.409 176.000 -0.190 0.000 0.965 233 Q CA 0.899 56.632 55.803 -0.116 0.000 0.910 233 Q CB -0.200 28.397 28.738 -0.236 0.000 0.980 233 Q HN 0.867 nan 8.270 nan 0.000 0.491 234 Y N -1.171 119.310 120.300 0.301 0.000 2.500 234 Y HA 0.111 4.659 4.550 -0.003 0.000 0.246 234 Y C 1.736 177.859 175.900 0.372 0.000 1.146 234 Y CA -0.495 57.823 58.100 0.363 0.000 1.230 234 Y CB 0.357 38.938 38.460 0.200 0.000 1.214 234 Y HN -0.051 nan 8.280 nan 0.000 0.526 235 I N 0.820 121.598 120.570 0.347 0.000 2.118 235 I HA -0.307 3.861 4.170 -0.003 0.000 0.241 235 I C 1.881 178.135 176.117 0.228 0.000 1.070 235 I CA 1.757 63.209 61.300 0.252 0.000 1.327 235 I CB -1.089 37.011 38.000 0.167 0.000 1.034 235 I HN 0.354 nan 8.210 nan 0.000 0.405 236 E N -0.681 119.650 120.200 0.219 0.000 2.077 236 E HA -0.270 4.079 4.350 -0.003 0.000 0.193 236 E C 2.091 178.825 176.600 0.224 0.000 0.989 236 E CA 1.411 57.911 56.400 0.167 0.000 0.800 236 E CB -0.389 29.385 29.700 0.124 0.000 0.746 236 E HN 0.581 nan 8.360 nan 0.000 0.452 237 W N 1.657 123.052 121.300 0.160 0.000 2.358 237 W HA -0.166 4.492 4.660 -0.004 0.000 0.303 237 W C 1.670 178.250 176.519 0.103 0.000 1.208 237 W CA 1.403 58.866 57.345 0.197 0.000 1.274 237 W CB -0.178 29.562 29.460 0.466 0.000 1.138 237 W HN -0.044 nan 8.180 nan 0.000 0.515 238 L N 0.169 121.559 121.223 0.278 0.000 2.027 238 L HA -0.263 4.076 4.340 -0.003 0.000 0.206 238 L C 2.870 179.607 176.870 -0.222 0.000 1.074 238 L CA 1.254 56.070 54.840 -0.040 0.000 0.745 238 L CB -1.244 40.895 42.059 0.134 0.000 0.898 238 L HN -0.003 nan 8.230 nan 0.000 0.433 239 Q N 0.204 119.948 119.800 -0.093 0.000 2.135 239 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 239 Q C 2.199 178.093 176.000 -0.177 0.000 0.981 239 Q CA 1.351 57.077 55.803 -0.129 0.000 0.856 239 Q CB -0.347 28.369 28.738 -0.037 0.000 0.902 239 Q HN 0.383 nan 8.270 nan 0.000 0.425 240 K N 0.932 121.239 120.400 -0.155 0.000 2.057 240 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 240 K C 2.188 178.637 176.600 -0.251 0.000 1.049 240 K CA 0.747 56.938 56.287 -0.161 0.000 0.931 240 K CB -0.140 32.289 32.500 -0.118 0.000 0.714 240 K HN 0.203 nan 8.250 nan 0.000 0.440 241 L N 0.277 121.257 121.223 -0.406 0.000 2.093 241 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 241 L C 2.558 179.122 176.870 -0.510 0.000 1.085 241 L CA 0.856 55.415 54.840 -0.469 0.000 0.755 241 L CB -0.243 41.406 42.059 -0.683 0.000 0.904 241 L HN 0.181 nan 8.230 nan 0.000 0.435 242 M N -0.906 118.270 119.600 -0.706 0.000 2.460 242 M HA -0.130 4.348 4.480 -0.003 0.000 0.263 242 M C 1.804 177.970 176.300 -0.222 0.000 1.071 242 M CA 1.341 56.128 55.300 -0.855 0.000 1.096 242 M CB -0.197 31.807 32.600 -0.994 0.000 1.408 242 M HN 0.168 nan 8.290 nan 0.000 0.463 243 R N -0.053 120.348 120.500 -0.166 0.000 2.317 243 R HA 0.085 4.423 4.340 -0.003 0.000 0.208 243 R C 0.738 177.030 176.300 -0.013 0.000 0.914 243 R CA 0.069 56.138 56.100 -0.052 0.000 1.060 243 R CB 0.129 30.394 30.300 -0.059 0.000 1.015 243 R HN 0.279 nan 8.270 nan 0.000 0.498 244 S N 0.481 116.170 115.700 -0.019 0.000 2.616 244 S HA 0.237 4.706 4.470 -0.003 0.000 0.277 244 S C 0.065 174.706 174.600 0.067 0.000 1.234 244 S CA -0.945 57.259 58.200 0.007 0.000 1.028 244 S CB 1.990 65.172 63.200 -0.031 0.000 0.988 244 S HN -0.078 nan 8.310 nan 0.000 0.522 245 E N 1.980 122.206 120.200 0.045 0.000 2.383 245 E HA 0.306 4.655 4.350 -0.003 0.000 0.264 245 E C -2.173 174.456 176.600 0.050 0.000 1.050 245 E CA -1.667 54.763 56.400 0.049 0.000 0.896 245 E CB -0.078 29.638 29.700 0.026 0.000 0.982 245 E HN 0.510 nan 8.360 nan 0.000 0.424 246 P HA 0.091 nan 4.420 nan 0.000 0.269 246 P C -0.294 177.011 177.300 0.008 0.000 1.215 246 P CA 0.278 63.395 63.100 0.027 0.000 0.780 246 P CB 0.652 32.352 31.700 -0.000 0.000 0.898 247 R N 2.141 122.639 120.500 -0.004 0.000 2.740 247 R HA 0.482 4.820 4.340 -0.003 0.000 0.282 247 R C -2.429 173.854 176.300 -0.028 0.000 0.969 247 R CA -1.936 54.155 56.100 -0.016 0.000 0.918 247 R CB 0.904 31.192 30.300 -0.020 0.000 1.175 247 R HN 0.345 nan 8.270 nan 0.000 0.464 248 P HA 0.100 nan 4.420 nan 0.000 0.267 248 P C -0.361 176.907 177.300 -0.054 0.000 1.200 248 P CA 0.559 63.639 63.100 -0.033 0.000 0.772 248 P CB 0.540 32.224 31.700 -0.025 0.000 0.855 249 G N 0.719 109.482 108.800 -0.062 0.000 3.039 249 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.686 249 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.686 249 G C 0.500 175.315 174.900 -0.142 0.000 1.066 249 G CA -0.528 44.510 45.100 -0.103 0.000 0.774 249 G HN 0.299 nan 8.290 nan 0.000 0.591 250 V N 3.041 122.846 119.914 -0.183 0.000 2.237 250 V HA -0.040 4.079 4.120 -0.003 0.000 0.245 250 V C 1.919 177.797 176.094 -0.359 0.000 1.046 250 V CA 2.107 64.285 62.300 -0.203 0.000 1.007 250 V CB -0.616 31.150 31.823 -0.096 0.000 0.638 250 V HN 0.995 nan 8.190 nan 0.000 0.445 251 L N 1.144 121.959 121.223 -0.680 0.000 2.367 251 L HA 0.461 4.800 4.340 -0.003 0.000 0.275 251 L C -0.638 176.024 176.870 -0.347 0.000 1.129 251 L CA 0.218 54.642 54.840 -0.692 0.000 0.839 251 L CB 0.843 42.249 42.059 -1.088 0.000 1.133 251 L HN 0.240 nan 8.230 nan 0.000 0.453 252 L N 5.723 126.815 121.223 -0.218 0.000 2.441 252 L HA 0.543 4.882 4.340 -0.003 0.000 0.270 252 L C -0.796 176.057 176.870 -0.030 0.000 0.973 252 L CA -0.321 54.455 54.840 -0.106 0.000 0.842 252 L CB 1.380 43.396 42.059 -0.072 0.000 1.239 252 L HN 0.624 nan 8.230 nan 0.000 0.406 253 R N 3.940 124.442 120.500 0.003 0.000 2.254 253 R HA 0.816 5.155 4.340 -0.003 0.000 0.318 253 R C -0.649 175.716 176.300 0.110 0.000 1.031 253 R CA -0.342 55.805 56.100 0.078 0.000 0.905 253 R CB 1.447 31.788 30.300 0.068 0.000 1.050 253 R HN 0.761 nan 8.270 nan 0.000 0.456 254 A N 5.057 128.006 122.820 0.215 0.000 2.350 254 A HA 0.603 4.922 4.320 -0.003 0.000 0.324 254 A C -2.466 175.341 177.584 0.372 0.000 1.118 254 A CA -2.148 50.032 52.037 0.238 0.000 0.783 254 A CB 1.140 20.238 19.000 0.163 0.000 1.236 254 A HN 0.405 nan 8.150 nan 0.000 0.457 255 P HA 0.282 nan 4.420 nan 0.000 0.265 255 P C -1.083 176.476 177.300 0.431 0.000 1.193 255 P CA 0.550 63.804 63.100 0.257 0.000 0.765 255 P CB 0.115 31.901 31.700 0.144 0.000 0.823 256 F N 4.039 124.054 119.950 0.109 0.000 2.561 256 F HA 0.509 5.036 4.527 -0.000 0.000 0.313 256 F C -2.340 173.430 175.800 -0.050 0.000 1.126 256 F CA -2.541 55.457 58.000 -0.004 0.000 0.918 256 F CB 0.863 39.660 39.000 -0.339 0.000 1.199 256 F HN 0.276 nan 8.300 nan 0.000 0.444 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.529 63.100 -0.952 0.000 0.800 257 P CB 0.000 31.366 31.700 -0.556 0.000 0.726