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 1mju_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VPVTPGESVS IScRSSSNGN TYLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRISRVEA EDVGVYYcLQ HLEYPFTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.332 176.300 0.053 0.000 2.045 1 D CA 0.000 54.031 54.000 0.052 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 I N 1.028 121.632 120.570 0.058 0.000 2.587 2 I HA 0.076 4.204 4.170 -0.070 0.000 0.284 2 I C 0.276 176.434 176.117 0.069 0.000 1.134 2 I CA -0.168 61.167 61.300 0.058 0.000 1.410 2 I CB 0.362 38.395 38.000 0.054 0.000 1.392 2 I HN 0.000 nan 8.210 nan 0.000 0.545 3 V N 8.023 127.978 119.914 0.068 0.000 2.461 3 V HA 0.251 4.329 4.120 -0.070 0.000 0.275 3 V C 0.417 176.564 176.094 0.087 0.000 1.047 3 V CA -0.405 61.941 62.300 0.076 0.000 0.955 3 V CB 1.179 33.042 31.823 0.067 0.000 0.988 3 V HN 0.560 nan 8.190 nan 0.000 0.471 4 M N 4.105 123.765 119.600 0.100 0.000 2.101 4 M HA 0.390 4.828 4.480 -0.070 0.000 0.340 4 M C -0.200 176.171 176.300 0.119 0.000 1.057 4 M CA -0.140 55.225 55.300 0.109 0.000 0.984 4 M CB 1.160 33.820 32.600 0.100 0.000 1.560 4 M HN 0.530 nan 8.290 nan 0.000 0.435 5 T N 3.887 118.512 114.554 0.117 0.000 2.772 5 T HA 0.436 4.744 4.350 -0.070 0.000 0.288 5 T C -0.032 174.746 174.700 0.129 0.000 0.994 5 T CA -0.521 61.646 62.100 0.113 0.000 0.951 5 T CB 0.952 69.874 68.868 0.090 0.000 0.933 5 T HN 0.476 nan 8.240 nan 0.000 0.447 6 Q N 1.858 121.740 119.800 0.137 0.000 2.462 6 Q HA 0.474 4.772 4.340 -0.070 0.000 0.247 6 Q C 0.807 176.876 176.000 0.115 0.000 1.044 6 Q CA -0.612 55.282 55.803 0.151 0.000 0.803 6 Q CB 1.412 30.254 28.738 0.174 0.000 1.190 6 Q HN 0.833 nan 8.270 nan 0.000 0.507 7 A N 1.998 124.878 122.820 0.100 0.000 2.119 7 A HA 0.169 4.447 4.320 -0.070 0.000 0.217 7 A C 0.969 178.594 177.584 0.067 0.000 1.153 7 A CA 0.810 52.893 52.037 0.076 0.000 0.692 7 A CB 0.285 19.323 19.000 0.064 0.000 0.799 7 A HN 0.602 nan 8.150 nan 0.000 0.458 8 A N 0.286 123.150 122.820 0.072 0.000 2.249 8 A HA 0.608 4.886 4.320 -0.070 0.000 0.314 8 A C -1.492 176.128 177.584 0.059 0.000 1.290 8 A CA -1.530 50.542 52.037 0.058 0.000 0.893 8 A CB 0.647 19.678 19.000 0.052 0.000 1.165 8 A HN 0.129 nan 8.150 nan 0.000 0.530 9 P HA -0.030 nan 4.420 nan 0.000 0.221 9 P C 0.379 177.706 177.300 0.045 0.000 1.150 9 P CA 1.419 64.547 63.100 0.046 0.000 0.800 9 P CB 0.220 31.946 31.700 0.042 0.000 0.787 10 S N -1.778 113.950 115.700 0.046 0.000 2.537 10 S HA 0.535 4.963 4.470 -0.070 0.000 0.270 10 S C -1.324 173.300 174.600 0.041 0.000 1.142 10 S CA -0.741 57.489 58.200 0.049 0.000 0.870 10 S CB 1.796 65.027 63.200 0.051 0.000 1.112 10 S HN -0.223 nan 8.310 nan 0.000 0.466 11 V N 3.604 123.541 119.914 0.038 0.000 2.525 11 V HA 0.648 4.726 4.120 -0.070 0.000 0.299 11 V C -2.435 173.672 176.094 0.022 0.000 1.034 11 V CA -1.704 60.607 62.300 0.019 0.000 0.863 11 V CB 1.906 33.725 31.823 -0.006 0.000 0.999 11 V HN 0.880 nan 8.190 nan 0.000 0.423 12 P HA 0.528 nan 4.420 nan 0.000 0.286 12 P C -1.092 176.212 177.300 0.006 0.000 1.261 12 P CA -0.407 62.711 63.100 0.030 0.000 0.821 12 P CB 2.495 34.220 31.700 0.042 0.000 1.013 13 V N 2.009 121.925 119.914 0.003 0.000 2.969 13 V HA 0.348 4.427 4.120 -0.070 0.000 0.304 13 V C -0.779 175.301 176.094 -0.024 0.000 1.192 13 V CA -0.423 61.863 62.300 -0.022 0.000 0.962 13 V CB 2.467 34.261 31.823 -0.049 0.000 1.045 13 V HN 0.534 nan 8.190 nan 0.000 0.428 14 T N 8.146 122.681 114.554 -0.032 0.000 2.794 14 T HA 0.389 4.697 4.350 -0.070 0.000 0.296 14 T C -2.679 171.988 174.700 -0.055 0.000 0.949 14 T CA -0.678 61.397 62.100 -0.041 0.000 1.101 14 T CB 1.137 69.985 68.868 -0.034 0.000 0.905 14 T HN 0.595 nan 8.240 nan 0.000 0.516 15 P HA 0.151 nan 4.420 nan 0.000 0.261 15 P C 1.084 178.348 177.300 -0.060 0.000 1.173 15 P CA 0.975 64.035 63.100 -0.067 0.000 0.760 15 P CB 0.235 31.888 31.700 -0.078 0.000 0.783 16 G N 1.220 109.983 108.800 -0.061 0.000 2.234 16 G HA2 -0.178 3.740 3.960 -0.070 0.000 0.235 16 G HA3 -0.178 3.740 3.960 -0.070 0.000 0.235 16 G C 0.192 175.054 174.900 -0.063 0.000 0.997 16 G CA -0.276 44.789 45.100 -0.058 0.000 0.623 16 G HN 0.511 nan 8.290 nan 0.000 0.514 17 E N 0.568 120.727 120.200 -0.067 0.000 2.280 17 E HA 0.601 4.909 4.350 -0.070 0.000 0.261 17 E C 0.253 176.797 176.600 -0.094 0.000 1.088 17 E CA -0.053 56.305 56.400 -0.070 0.000 0.915 17 E CB 1.383 31.048 29.700 -0.058 0.000 1.141 17 E HN 0.205 nan 8.360 nan 0.000 0.433 18 S N -0.129 115.513 115.700 -0.096 0.000 2.632 18 S HA 0.436 4.864 4.470 -0.070 0.000 0.271 18 S C -0.618 173.905 174.600 -0.129 0.000 1.260 18 S CA -0.580 57.546 58.200 -0.124 0.000 1.010 18 S CB 0.835 63.969 63.200 -0.109 0.000 0.965 18 S HN 0.257 nan 8.310 nan 0.000 0.534 19 V N 2.501 122.314 119.914 -0.169 0.000 2.971 19 V HA 0.709 4.787 4.120 -0.070 0.000 0.309 19 V C -1.083 174.891 176.094 -0.199 0.000 1.130 19 V CA -0.418 61.782 62.300 -0.167 0.000 0.964 19 V CB 2.578 34.294 31.823 -0.179 0.000 1.029 19 V HN 0.942 nan 8.190 nan 0.000 0.427 20 S N 6.075 121.677 115.700 -0.163 0.000 2.519 20 S HA 0.692 5.120 4.470 -0.070 0.000 0.309 20 S C -0.757 173.753 174.600 -0.150 0.000 1.100 20 S CA -0.373 57.729 58.200 -0.164 0.000 1.059 20 S CB 1.307 64.445 63.200 -0.104 0.000 1.008 20 S HN 0.569 nan 8.310 nan 0.000 0.478 21 I N 3.005 123.452 120.570 -0.205 0.000 2.378 21 I HA 0.361 4.489 4.170 -0.070 0.000 0.291 21 I C 0.329 176.468 176.117 0.036 0.000 0.992 21 I CA -0.475 60.750 61.300 -0.124 0.000 1.154 21 I CB 1.843 39.697 38.000 -0.244 0.000 1.315 21 I HN 0.625 nan 8.210 nan 0.000 0.448 22 S N 5.429 121.226 115.700 0.161 0.000 2.541 22 S HA 0.613 5.041 4.470 -0.070 0.000 0.283 22 S C -0.667 174.169 174.600 0.393 0.000 1.196 22 S CA -0.604 57.749 58.200 0.256 0.000 1.062 22 S CB 1.780 65.063 63.200 0.139 0.000 1.009 22 S HN 0.761 nan 8.310 nan 0.000 0.502 23 c N 3.568 122.430 118.600 0.437 0.000 2.609 23 c HA 0.765 5.293 4.570 -0.070 0.000 0.313 23 c C -0.844 173.420 174.090 0.291 0.000 1.175 23 c CA -0.502 56.023 56.329 0.327 0.000 1.434 23 c CB 0.884 43.501 42.510 0.179 0.000 2.005 23 c HN 1.121 nan 8.230 nan 0.000 0.471 24 R N 2.965 123.585 120.500 0.199 0.000 2.686 24 R HA 0.700 4.998 4.340 -0.070 0.000 0.286 24 R C -0.595 175.806 176.300 0.169 0.000 0.969 24 R CA -0.255 55.918 56.100 0.123 0.000 0.898 24 R CB 2.317 32.648 30.300 0.052 0.000 1.183 24 R HN 0.879 nan 8.270 nan 0.000 0.456 25 S N -0.403 115.405 115.700 0.181 0.000 2.578 25 S HA 0.186 4.614 4.470 -0.070 0.000 0.301 25 S C 0.887 175.541 174.600 0.090 0.000 1.091 25 S CA -0.700 57.603 58.200 0.172 0.000 1.032 25 S CB 1.858 65.217 63.200 0.265 0.000 1.064 25 S HN 0.670 nan 8.310 nan 0.000 0.508 26 S N 1.042 116.787 115.700 0.075 0.000 2.489 26 S HA 0.075 4.503 4.470 -0.070 0.000 0.228 26 S C 1.046 175.670 174.600 0.040 0.000 0.995 26 S CA 0.687 58.917 58.200 0.050 0.000 0.934 26 S CB -0.387 62.842 63.200 0.047 0.000 0.771 26 S HN 0.644 nan 8.310 nan 0.000 0.522 27 S N 1.347 116.990 115.700 -0.095 0.000 2.590 27 S HA 0.106 4.534 4.470 -0.070 0.000 0.281 27 S C 1.081 175.666 174.600 -0.026 0.000 1.068 27 S CA 0.140 58.309 58.200 -0.051 0.000 1.193 27 S CB -0.091 63.078 63.200 -0.050 0.000 1.040 27 S HN 0.719 nan 8.310 nan 0.000 0.544 28 N N 1.983 120.670 118.700 -0.022 0.000 2.521 28 N HA 0.201 4.899 4.740 -0.070 0.000 0.188 28 N C 1.180 176.710 175.510 0.034 0.000 1.146 28 N CA 1.306 54.366 53.050 0.017 0.000 0.893 28 N CB -0.296 38.217 38.487 0.043 0.000 0.975 28 N HN 0.438 nan 8.380 nan 0.000 0.451 29 G N -1.137 107.679 108.800 0.027 0.000 2.234 29 G HA2 -0.263 3.655 3.960 -0.070 0.000 0.235 29 G HA3 -0.263 3.655 3.960 -0.070 0.000 0.235 29 G C -0.295 174.634 174.900 0.048 0.000 0.997 29 G CA -0.061 45.057 45.100 0.031 0.000 0.623 29 G HN 0.477 nan 8.290 nan 0.000 0.514 30 N N 0.839 119.595 118.700 0.094 0.000 2.508 30 N HA 0.487 5.185 4.740 -0.070 0.000 0.285 30 N C -0.603 174.999 175.510 0.153 0.000 1.144 30 N CA 0.265 53.375 53.050 0.101 0.000 0.978 30 N CB 1.161 39.710 38.487 0.103 0.000 1.180 30 N HN 0.117 nan 8.380 nan 0.000 0.484 31 T N 1.939 116.534 114.554 0.068 0.000 2.749 31 T HA 0.211 4.519 4.350 -0.070 0.000 0.287 31 T C -0.206 174.472 174.700 -0.036 0.000 0.970 31 T CA -0.246 61.888 62.100 0.056 0.000 0.980 31 T CB 0.046 68.934 68.868 0.034 0.000 0.924 31 T HN 0.241 nan 8.240 nan 0.000 0.456 32 Y N 4.143 124.246 120.300 -0.328 0.000 2.667 32 Y HA 0.386 4.894 4.550 -0.071 0.000 0.340 32 Y C 0.069 175.708 175.900 -0.434 0.000 1.303 32 Y CA -0.942 56.819 58.100 -0.565 0.000 1.769 32 Y CB -0.066 37.896 38.460 -0.830 0.000 1.804 32 Y HN 0.292 nan 8.280 nan 0.000 0.451 33 L N 2.990 124.009 121.223 -0.340 0.000 2.439 33 L HA 0.433 4.731 4.340 -0.070 0.000 0.270 33 L C -1.700 174.914 176.870 -0.427 0.000 0.972 33 L CA -0.699 53.880 54.840 -0.435 0.000 0.836 33 L CB 1.242 42.852 42.059 -0.749 0.000 1.255 33 L HN 0.272 nan 8.230 nan 0.000 0.404 34 Y N 2.941 123.050 120.300 -0.320 0.000 2.419 34 Y HA 0.392 4.899 4.550 -0.073 0.000 0.328 34 Y C -0.630 174.983 175.900 -0.478 0.000 1.162 34 Y CA -0.238 57.631 58.100 -0.386 0.000 1.174 34 Y CB 1.858 40.015 38.460 -0.505 0.000 1.228 34 Y HN 0.536 nan 8.280 nan 0.000 0.473 35 W N 2.640 123.848 121.300 -0.153 0.000 2.632 35 W HA 0.625 5.245 4.660 -0.066 0.000 0.328 35 W C -1.598 174.740 176.519 -0.301 0.000 1.044 35 W CA -0.614 56.693 57.345 -0.064 0.000 1.225 35 W CB 1.230 30.731 29.460 0.069 0.000 1.396 35 W HN 0.217 nan 8.180 nan 0.000 0.499 36 F N 2.982 123.211 119.950 0.465 0.000 2.577 36 F HA 0.572 5.056 4.527 -0.071 0.000 0.318 36 F C -0.564 175.362 175.800 0.211 0.000 1.065 36 F CA -1.360 56.802 58.000 0.269 0.000 0.929 36 F CB 1.399 40.519 39.000 0.200 0.000 1.237 36 F HN -0.039 nan 8.300 nan 0.000 0.468 37 L N 2.507 123.845 121.223 0.192 0.000 2.313 37 L HA 0.506 4.804 4.340 -0.070 0.000 0.283 37 L C -0.887 175.973 176.870 -0.017 0.000 1.013 37 L CA -0.302 54.446 54.840 -0.154 0.000 0.816 37 L CB 1.551 43.416 42.059 -0.324 0.000 1.236 37 L HN 0.703 nan 8.230 nan 0.000 0.419 38 Q N 4.800 124.596 119.800 -0.007 0.000 2.333 38 Q HA 0.505 4.803 4.340 -0.070 0.000 0.268 38 Q C -0.964 175.030 176.000 -0.009 0.000 1.007 38 Q CA -0.673 55.149 55.803 0.032 0.000 0.810 38 Q CB 1.222 30.035 28.738 0.125 0.000 1.264 38 Q HN 0.711 nan 8.270 nan 0.000 0.452 39 R N 3.476 123.966 120.500 -0.016 0.000 2.532 39 R HA 0.435 4.733 4.340 -0.070 0.000 0.272 39 R C -2.349 173.953 176.300 0.004 0.000 1.032 39 R CA -1.933 54.162 56.100 -0.009 0.000 1.089 39 R CB 0.445 30.737 30.300 -0.013 0.000 1.098 39 R HN 0.475 nan 8.270 nan 0.000 0.526 40 P HA -0.034 nan 4.420 nan 0.000 0.261 40 P C 0.478 177.783 177.300 0.009 0.000 1.183 40 P CA 1.018 64.130 63.100 0.020 0.000 0.761 40 P CB 0.506 32.225 31.700 0.032 0.000 0.785 41 G N 1.870 110.673 108.800 0.005 0.000 2.184 41 G HA2 -0.253 3.665 3.960 -0.070 0.000 0.264 41 G HA3 -0.253 3.665 3.960 -0.070 0.000 0.264 41 G C 0.056 174.946 174.900 -0.017 0.000 0.975 41 G CA -0.133 44.964 45.100 -0.005 0.000 0.642 41 G HN 0.585 nan 8.290 nan 0.000 0.536 42 Q N 0.296 120.084 119.800 -0.020 0.000 2.297 42 Q HA 0.615 4.914 4.340 -0.070 0.000 0.268 42 Q C 0.480 176.451 176.000 -0.047 0.000 1.045 42 Q CA -0.145 55.640 55.803 -0.029 0.000 0.861 42 Q CB 1.730 30.454 28.738 -0.023 0.000 1.344 42 Q HN 0.559 nan 8.270 nan 0.000 0.452 43 S N 0.592 116.257 115.700 -0.057 0.000 2.585 43 S HA 0.338 4.766 4.470 -0.070 0.000 0.273 43 S C -2.373 172.177 174.600 -0.083 0.000 1.339 43 S CA -1.162 56.985 58.200 -0.088 0.000 1.028 43 S CB 0.041 63.189 63.200 -0.086 0.000 0.906 43 S HN 0.286 nan 8.310 nan 0.000 0.528 44 P HA 0.146 nan 4.420 nan 0.000 0.268 44 P C -0.788 176.528 177.300 0.026 0.000 1.204 44 P CA -0.130 62.913 63.100 -0.094 0.000 0.768 44 P CB 0.278 31.770 31.700 -0.347 0.000 0.842 45 Q N 2.871 122.745 119.800 0.123 0.000 2.290 45 Q HA 0.321 4.619 4.340 -0.070 0.000 0.259 45 Q C -0.824 175.325 176.000 0.249 0.000 0.941 45 Q CA -1.037 54.844 55.803 0.130 0.000 0.912 45 Q CB 0.747 29.504 28.738 0.031 0.000 1.244 45 Q HN 0.295 nan 8.270 nan 0.000 0.441 46 L N 5.059 126.405 121.223 0.206 0.000 2.513 46 L HA 0.029 4.327 4.340 -0.070 0.000 0.272 46 L C -0.299 176.565 176.870 -0.010 0.000 1.187 46 L CA 0.869 55.743 54.840 0.057 0.000 0.895 46 L CB 0.400 42.477 42.059 0.030 0.000 1.147 46 L HN 0.922 nan 8.230 nan 0.000 0.483 47 L N 5.262 126.462 121.223 -0.039 0.000 2.433 47 L HA 0.325 4.623 4.340 -0.070 0.000 0.200 47 L C -0.043 176.847 176.870 0.034 0.000 1.059 47 L CA 0.002 54.816 54.840 -0.043 0.000 0.835 47 L CB 0.109 42.159 42.059 -0.016 0.000 1.076 47 L HN 0.434 nan 8.230 nan 0.000 0.481 48 I N -0.339 120.290 120.570 0.098 0.000 2.619 48 I HA 0.291 4.420 4.170 -0.070 0.000 0.292 48 I C -1.188 175.012 176.117 0.137 0.000 1.100 48 I CA -0.635 60.733 61.300 0.113 0.000 1.043 48 I CB 1.946 40.072 38.000 0.211 0.000 1.239 48 I HN 0.017 nan 8.210 nan 0.000 0.420 49 Y N 3.296 123.575 120.300 -0.035 0.000 2.602 49 Y HA 0.653 5.161 4.550 -0.070 0.000 0.342 49 Y C 0.735 176.499 175.900 -0.226 0.000 1.029 49 Y CA -1.700 56.286 58.100 -0.190 0.000 1.080 49 Y CB 0.983 39.372 38.460 -0.118 0.000 1.284 49 Y HN 0.679 nan 8.280 nan 0.000 0.485 50 R N 3.237 123.567 120.500 -0.285 0.000 3.405 50 R HA -0.381 3.917 4.340 -0.070 0.000 0.258 50 R C 0.426 176.591 176.300 -0.225 0.000 1.030 50 R CA 1.240 57.174 56.100 -0.278 0.000 0.691 50 R CB -2.139 28.040 30.300 -0.203 0.000 1.093 50 R HN 1.230 nan 8.270 nan 0.000 0.448 51 M N -2.172 117.305 119.600 -0.204 0.000 2.848 51 M HA -0.374 4.065 4.480 -0.070 0.000 0.162 51 M C 0.492 176.795 176.300 0.005 0.000 0.676 51 M CA 2.594 57.842 55.300 -0.088 0.000 0.620 51 M CB -1.580 30.994 32.600 -0.042 0.000 2.258 51 M HN 0.957 nan 8.290 nan 0.000 0.266 52 S N -1.692 113.956 115.700 -0.087 0.000 2.817 52 S HA 0.331 4.759 4.470 -0.070 0.000 0.262 52 S C -0.111 174.390 174.600 -0.165 0.000 1.051 52 S CA -0.217 57.941 58.200 -0.070 0.000 1.185 52 S CB 0.212 63.389 63.200 -0.037 0.000 1.152 52 S HN 0.549 nan 8.310 nan 0.000 0.653 53 N N 2.464 120.947 118.700 -0.361 0.000 2.444 53 N HA 0.463 5.161 4.740 -0.070 0.000 0.271 53 N C -0.943 174.346 175.510 -0.368 0.000 1.069 53 N CA -0.440 52.303 53.050 -0.511 0.000 0.965 53 N CB 1.089 38.887 38.487 -1.148 0.000 1.092 53 N HN 0.313 nan 8.380 nan 0.000 0.476 54 L N 2.467 123.603 121.223 -0.146 0.000 2.410 54 L HA 0.415 4.713 4.340 -0.070 0.000 0.273 54 L C 0.207 177.120 176.870 0.073 0.000 1.144 54 L CA -0.283 54.546 54.840 -0.018 0.000 0.863 54 L CB -0.096 41.971 42.059 0.014 0.000 1.140 54 L HN 0.642 nan 8.230 nan 0.000 0.463 55 A N 3.894 126.789 122.820 0.124 0.000 2.407 55 A HA 0.417 4.695 4.320 -0.070 0.000 0.248 55 A C 0.555 178.191 177.584 0.088 0.000 1.082 55 A CA -0.269 51.876 52.037 0.180 0.000 0.785 55 A CB -0.138 18.936 19.000 0.125 0.000 1.020 55 A HN 0.834 nan 8.150 nan 0.000 0.489 56 S N 0.326 116.073 115.700 0.078 0.000 2.552 56 S HA 0.390 4.818 4.470 -0.070 0.000 0.289 56 S C 1.481 176.091 174.600 0.016 0.000 1.304 56 S CA 0.941 59.165 58.200 0.040 0.000 1.063 56 S CB 0.423 63.638 63.200 0.026 0.000 0.848 56 S HN 2.181 nan 8.310 nan 0.000 0.499 57 G N 1.631 110.438 108.800 0.012 0.000 2.199 57 G HA2 -0.248 3.670 3.960 -0.070 0.000 0.254 57 G HA3 -0.248 3.670 3.960 -0.070 0.000 0.254 57 G C 0.096 174.989 174.900 -0.013 0.000 0.982 57 G CA 0.034 45.134 45.100 0.001 0.000 0.632 57 G HN 0.739 nan 8.290 nan 0.000 0.529 58 V N 2.964 122.863 119.914 -0.024 0.000 2.465 58 V HA 0.483 4.561 4.120 -0.070 0.000 0.279 58 V C -1.320 174.787 176.094 0.021 0.000 1.045 58 V CA -1.434 60.823 62.300 -0.073 0.000 0.938 58 V CB 1.357 33.087 31.823 -0.154 0.000 0.986 58 V HN 0.169 nan 8.190 nan 0.000 0.467 59 P HA 0.092 nan 4.420 nan 0.000 0.269 59 P C 0.300 177.725 177.300 0.208 0.000 1.215 59 P CA -0.200 62.998 63.100 0.163 0.000 0.780 59 P CB 0.477 32.308 31.700 0.219 0.000 0.898 60 D N 2.006 122.478 120.400 0.119 0.000 2.378 60 D HA -0.155 4.443 4.640 -0.070 0.000 0.222 60 D C 1.137 177.477 176.300 0.067 0.000 0.980 60 D CA 0.931 54.982 54.000 0.085 0.000 0.907 60 D CB -0.358 40.468 40.800 0.043 0.000 0.899 60 D HN 0.307 nan 8.370 nan 0.000 0.527 61 R N -0.857 119.683 120.500 0.067 0.000 2.193 61 R HA 0.017 4.315 4.340 -0.070 0.000 0.229 61 R C 0.154 176.353 176.300 -0.168 0.000 1.110 61 R CA 0.408 56.467 56.100 -0.069 0.000 0.988 61 R CB -0.273 29.946 30.300 -0.135 0.000 0.871 61 R HN 0.182 nan 8.270 nan 0.000 0.458 62 F N 0.617 120.543 119.950 -0.041 0.000 2.394 62 F HA 0.193 4.679 4.527 -0.069 0.000 0.340 62 F C 0.697 176.454 175.800 -0.071 0.000 1.105 62 F CA -0.360 57.602 58.000 -0.063 0.000 1.124 62 F CB 1.462 40.443 39.000 -0.033 0.000 1.145 62 F HN -0.113 nan 8.300 nan 0.000 0.505 63 S N 0.981 116.705 115.700 0.040 0.000 2.579 63 S HA 0.905 5.333 4.470 -0.070 0.000 0.272 63 S C -0.788 173.786 174.600 -0.044 0.000 1.141 63 S CA -0.852 57.349 58.200 0.001 0.000 0.843 63 S CB 1.709 64.894 63.200 -0.026 0.000 1.122 63 S HN 0.952 nan 8.310 nan 0.000 0.468 64 G N 0.357 109.150 108.800 -0.011 0.000 2.566 64 G HA2 0.714 4.632 3.960 -0.070 0.000 0.311 64 G HA3 0.714 4.632 3.960 -0.070 0.000 0.311 64 G C -0.677 174.267 174.900 0.073 0.000 1.322 64 G CA -0.399 44.719 45.100 0.031 0.000 0.969 64 G HN 1.520 nan 8.290 nan 0.000 0.490 65 S N -0.026 115.752 115.700 0.130 0.000 2.671 65 S HA 0.982 5.411 4.470 -0.070 0.000 0.277 65 S C -0.171 174.564 174.600 0.226 0.000 1.165 65 S CA -0.219 58.058 58.200 0.128 0.000 0.822 65 S CB 2.008 65.245 63.200 0.061 0.000 1.150 65 S HN 2.268 nan 8.310 nan 0.000 0.479 66 G N 0.155 109.059 108.800 0.175 0.000 2.316 66 G HA2 0.501 4.419 3.960 -0.070 0.000 0.296 66 G HA3 0.501 4.419 3.960 -0.070 0.000 0.296 66 G C -0.437 174.501 174.900 0.063 0.000 1.399 66 G CA -0.044 45.151 45.100 0.159 0.000 0.833 66 G HN 1.511 nan 8.290 nan 0.000 0.565 67 S N -1.053 114.598 115.700 -0.081 0.000 2.301 67 S HA 0.668 5.096 4.470 -0.070 0.000 0.245 67 S C 1.796 176.380 174.600 -0.026 0.000 1.191 67 S CA 0.728 58.888 58.200 -0.068 0.000 1.032 67 S CB 0.700 63.828 63.200 -0.120 0.000 1.104 67 S HN 1.863 nan 8.310 nan 0.000 0.453 68 G N -0.321 108.453 108.800 -0.042 0.000 2.744 68 G HA2 0.210 4.128 3.960 -0.070 0.000 0.211 68 G HA3 0.210 4.128 3.960 -0.070 0.000 0.211 68 G C 1.062 175.975 174.900 0.022 0.000 1.146 68 G CA 0.869 46.006 45.100 0.061 0.000 0.787 68 G HN 0.933 nan 8.290 nan 0.000 0.534 69 T N -4.165 110.206 114.554 -0.305 0.000 3.009 69 T HA 0.597 4.905 4.350 -0.070 0.000 0.267 69 T C 0.592 174.864 174.700 -0.713 0.000 0.942 69 T CA 0.634 62.520 62.100 -0.357 0.000 0.883 69 T CB 0.801 69.595 68.868 -0.124 0.000 1.192 69 T HN 0.411 nan 8.240 nan 0.000 0.524 70 A N 1.240 123.522 122.820 -0.897 0.000 2.319 70 A HA 0.770 5.048 4.320 -0.070 0.000 0.310 70 A C -1.300 175.826 177.584 -0.763 0.000 1.152 70 A CA -0.698 50.959 52.037 -0.634 0.000 0.783 70 A CB 0.690 19.532 19.000 -0.264 0.000 1.184 70 A HN 0.330 nan 8.150 nan 0.000 0.474 71 F N 0.536 120.567 119.950 0.135 0.000 2.546 71 F HA 0.742 5.228 4.527 -0.069 0.000 0.320 71 F C 0.433 176.424 175.800 0.319 0.000 1.076 71 F CA -0.504 57.630 58.000 0.224 0.000 0.928 71 F CB 2.779 41.923 39.000 0.241 0.000 1.189 71 F HN 0.378 nan 8.300 nan 0.000 0.465 72 T N 3.125 117.944 114.554 0.442 0.000 2.928 72 T HA 0.459 4.767 4.350 -0.070 0.000 0.296 72 T C -1.424 173.253 174.700 -0.039 0.000 1.000 72 T CA -0.429 61.790 62.100 0.197 0.000 0.989 72 T CB 1.602 70.508 68.868 0.063 0.000 1.005 72 T HN 0.475 nan 8.240 nan 0.000 0.442 73 L N 3.565 124.486 121.223 -0.504 0.000 2.264 73 L HA 0.635 4.933 4.340 -0.070 0.000 0.289 73 L C 0.080 176.676 176.870 -0.456 0.000 1.044 73 L CA -0.256 54.102 54.840 -0.804 0.000 0.807 73 L CB 0.584 41.674 42.059 -1.615 0.000 1.192 73 L HN 0.538 nan 8.230 nan 0.000 0.425 74 R N 5.567 125.880 120.500 -0.312 0.000 2.562 74 R HA 0.635 4.933 4.340 -0.070 0.000 0.298 74 R C -1.382 174.721 176.300 -0.328 0.000 0.961 74 R CA -0.658 55.282 56.100 -0.266 0.000 0.881 74 R CB 1.114 31.310 30.300 -0.173 0.000 1.159 74 R HN 0.737 nan 8.270 nan 0.000 0.450 75 I N 3.708 124.040 120.570 -0.397 0.000 2.382 75 I HA 0.102 4.230 4.170 -0.070 0.000 0.286 75 I C 1.345 177.258 176.117 -0.339 0.000 1.002 75 I CA -0.404 60.572 61.300 -0.539 0.000 1.135 75 I CB 2.127 39.715 38.000 -0.688 0.000 1.288 75 I HN 0.776 nan 8.210 nan 0.000 0.448 76 S N 5.341 120.874 115.700 -0.277 0.000 2.402 76 S HA -0.044 4.384 4.470 -0.070 0.000 0.229 76 S C 0.994 175.503 174.600 -0.152 0.000 1.021 76 S CA 0.568 58.663 58.200 -0.175 0.000 0.974 76 S CB 0.078 63.201 63.200 -0.130 0.000 0.800 76 S HN 0.737 nan 8.310 nan 0.000 0.484 77 R N 0.539 120.935 120.500 -0.173 0.000 2.605 77 R HA 0.447 4.745 4.340 -0.070 0.000 0.291 77 R C -1.973 174.239 176.300 -0.147 0.000 1.226 77 R CA -0.381 55.641 56.100 -0.131 0.000 0.981 77 R CB 1.693 31.938 30.300 -0.092 0.000 1.215 77 R HN 0.146 nan 8.270 nan 0.000 0.428 78 V N 4.292 124.124 119.914 -0.136 0.000 2.555 78 V HA 0.192 4.270 4.120 -0.070 0.000 0.286 78 V C 0.293 176.344 176.094 -0.070 0.000 1.044 78 V CA 0.221 62.448 62.300 -0.122 0.000 1.026 78 V CB 1.303 33.060 31.823 -0.110 0.000 0.981 78 V HN 0.739 nan 8.190 nan 0.000 0.480 79 E N 2.587 122.764 120.200 -0.039 0.000 2.263 79 E HA 0.577 4.885 4.350 -0.070 0.000 0.264 79 E C 0.898 177.501 176.600 0.004 0.000 0.923 79 E CA -0.397 55.995 56.400 -0.013 0.000 0.802 79 E CB 1.939 31.644 29.700 0.009 0.000 1.228 79 E HN 0.602 nan 8.360 nan 0.000 0.417 80 A N 1.689 124.504 122.820 -0.008 0.000 1.917 80 A HA -0.270 4.008 4.320 -0.070 0.000 0.219 80 A C 1.855 179.449 177.584 0.017 0.000 1.182 80 A CA 2.181 54.211 52.037 -0.012 0.000 0.633 80 A CB -0.792 18.189 19.000 -0.031 0.000 0.819 80 A HN 0.787 nan 8.150 nan 0.000 0.448 81 E N -0.473 119.749 120.200 0.036 0.000 2.401 81 E HA -0.189 4.120 4.350 -0.070 0.000 0.199 81 E C 0.217 176.879 176.600 0.104 0.000 1.023 81 E CA 1.127 57.560 56.400 0.055 0.000 0.859 81 E CB -0.364 29.370 29.700 0.056 0.000 0.780 81 E HN 0.517 nan 8.360 nan 0.000 0.523 82 D N 1.205 121.693 120.400 0.146 0.000 2.355 82 D HA 0.013 4.611 4.640 -0.070 0.000 0.218 82 D C 0.540 176.987 176.300 0.246 0.000 1.004 82 D CA 0.130 54.290 54.000 0.266 0.000 0.880 82 D CB 0.311 41.267 40.800 0.260 0.000 0.911 82 D HN 0.051 nan 8.370 nan 0.000 0.528 83 V N 0.043 120.037 119.914 0.133 0.000 2.740 83 V HA 0.471 4.549 4.120 -0.070 0.000 0.303 83 V C 0.783 176.924 176.094 0.079 0.000 1.054 83 V CA 1.244 63.612 62.300 0.113 0.000 1.106 83 V CB 0.722 32.573 31.823 0.047 0.000 0.957 83 V HN 0.453 nan 8.190 nan 0.000 0.486 84 G N 4.396 113.247 108.800 0.085 0.000 2.332 84 G HA2 0.208 4.127 3.960 -0.070 0.000 0.265 84 G HA3 0.208 4.127 3.960 -0.070 0.000 0.265 84 G C -1.450 173.453 174.900 0.005 0.000 1.329 84 G CA -0.135 44.968 45.100 0.005 0.000 0.949 84 G HN 1.014 nan 8.290 nan 0.000 0.476 85 V N 0.722 120.586 119.914 -0.084 0.000 2.448 85 V HA 0.609 4.687 4.120 -0.070 0.000 0.295 85 V C -1.064 174.896 176.094 -0.223 0.000 1.025 85 V CA -0.642 61.603 62.300 -0.091 0.000 0.859 85 V CB 1.183 32.947 31.823 -0.098 0.000 0.988 85 V HN 0.581 nan 8.190 nan 0.000 0.431 86 Y N 4.103 124.367 120.300 -0.059 0.000 2.330 86 Y HA 0.631 5.139 4.550 -0.070 0.000 0.336 86 Y C -0.406 175.524 175.900 0.049 0.000 1.036 86 Y CA -0.445 57.730 58.100 0.125 0.000 1.125 86 Y CB 1.269 39.841 38.460 0.186 0.000 1.194 86 Y HN 0.531 nan 8.280 nan 0.000 0.469 87 Y N 1.658 122.277 120.300 0.532 0.000 2.425 87 Y HA 0.517 5.026 4.550 -0.068 0.000 0.344 87 Y C -0.021 176.118 175.900 0.398 0.000 0.969 87 Y CA -1.362 57.005 58.100 0.444 0.000 1.052 87 Y CB 1.410 40.097 38.460 0.378 0.000 1.215 87 Y HN 0.727 nan 8.280 nan 0.000 0.451 88 c N 2.516 121.233 118.600 0.195 0.000 2.364 88 c HA 0.902 5.430 4.570 -0.070 0.000 0.356 88 c C -0.713 173.406 174.090 0.048 0.000 1.201 88 c CA -1.016 55.135 56.329 -0.297 0.000 2.227 88 c CB 0.683 42.685 42.510 -0.846 0.000 2.387 88 c HN 0.811 nan 8.230 nan 0.000 0.546 89 L N 2.667 123.843 121.223 -0.079 0.000 2.470 89 L HA 0.545 4.843 4.340 -0.070 0.000 0.268 89 L C -0.562 176.228 176.870 -0.133 0.000 0.964 89 L CA -0.146 54.612 54.840 -0.137 0.000 0.839 89 L CB 1.861 43.840 42.059 -0.133 0.000 1.276 89 L HN 0.990 nan 8.230 nan 0.000 0.403 90 Q N 2.290 122.006 119.800 -0.139 0.000 2.243 90 Q HA 0.483 4.781 4.340 -0.070 0.000 0.252 90 Q C -0.458 175.503 176.000 -0.065 0.000 0.909 90 Q CA 0.385 56.134 55.803 -0.089 0.000 0.922 90 Q CB 1.041 29.739 28.738 -0.067 0.000 1.215 90 Q HN 0.796 nan 8.270 nan 0.000 0.427 91 H N 1.329 120.247 119.070 -0.253 0.000 2.665 91 H HA 0.298 4.810 4.556 -0.073 0.000 0.248 91 H C 0.177 175.443 175.328 -0.103 0.000 1.175 91 H CA -0.439 55.303 56.048 -0.510 0.000 0.952 91 H CB 0.283 29.558 29.762 -0.811 0.000 1.883 91 H HN 0.547 nan 8.280 nan 0.000 0.623 92 L N 0.452 121.567 121.223 -0.179 0.000 2.109 92 L HA 0.237 4.535 4.340 -0.070 0.000 0.207 92 L C 0.063 176.832 176.870 -0.167 0.000 1.086 92 L CA 1.462 56.136 54.840 -0.277 0.000 0.760 92 L CB 0.225 42.144 42.059 -0.233 0.000 0.910 92 L HN 0.381 nan 8.230 nan 0.000 0.437 93 E N -2.011 118.170 120.200 -0.032 0.000 2.340 93 E HA 0.261 4.569 4.350 -0.070 0.000 0.273 93 E C -1.547 175.057 176.600 0.005 0.000 0.891 93 E CA -0.885 55.494 56.400 -0.034 0.000 0.757 93 E CB 1.429 31.128 29.700 -0.001 0.000 1.231 93 E HN -0.094 nan 8.360 nan 0.000 0.439 94 Y N 1.954 122.266 120.300 0.020 0.000 2.346 94 Y HA 0.179 4.720 4.550 -0.015 0.000 0.330 94 Y C -1.535 174.331 175.900 -0.057 0.000 1.178 94 Y CA -1.629 56.386 58.100 -0.142 0.000 1.331 94 Y CB -0.067 38.266 38.460 -0.211 0.000 1.253 94 Y HN 0.280 nan 8.280 nan 0.000 0.529 95 P HA 0.160 nan 4.420 nan 0.000 0.278 95 P C -0.946 176.425 177.300 0.118 0.000 1.238 95 P CA -0.384 62.754 63.100 0.064 0.000 0.794 95 P CB 0.615 32.348 31.700 0.055 0.000 0.955 96 F N 0.955 120.962 119.950 0.095 0.000 2.518 96 F HA 0.270 4.767 4.527 -0.051 0.000 0.359 96 F C 1.468 177.243 175.800 -0.043 0.000 1.118 96 F CA 0.022 58.014 58.000 -0.015 0.000 1.287 96 F CB -0.300 38.673 39.000 -0.045 0.000 1.132 96 F HN 0.256 nan 8.300 nan 0.000 0.587 97 T N 0.223 114.830 114.554 0.088 0.000 2.916 97 T HA 0.699 5.007 4.350 -0.070 0.000 0.298 97 T C -0.941 173.733 174.700 -0.043 0.000 1.031 97 T CA -0.806 61.333 62.100 0.065 0.000 0.993 97 T CB 1.064 69.996 68.868 0.106 0.000 1.045 97 T HN 0.162 nan 8.240 nan 0.000 0.454 98 F N 1.005 121.016 119.950 0.103 0.000 2.425 98 F HA 0.683 5.168 4.527 -0.070 0.000 0.331 98 F C 1.348 177.226 175.800 0.131 0.000 1.085 98 F CA -0.410 57.655 58.000 0.108 0.000 1.028 98 F CB 1.444 40.487 39.000 0.073 0.000 1.177 98 F HN 0.980 nan 8.300 nan 0.000 0.487 99 G N 0.181 109.193 108.800 0.354 0.000 2.599 99 G HA2 0.422 4.340 3.960 -0.070 0.000 0.264 99 G HA3 0.422 4.340 3.960 -0.070 0.000 0.264 99 G C 0.426 175.543 174.900 0.361 0.000 1.200 99 G CA -0.189 45.082 45.100 0.285 0.000 0.896 99 G HN 0.868 nan 8.290 nan 0.000 0.536 100 A N -0.899 122.072 122.820 0.251 0.000 2.218 100 A HA 0.567 4.845 4.320 -0.070 0.000 0.209 100 A C 1.370 179.071 177.584 0.195 0.000 1.168 100 A CA 1.219 53.393 52.037 0.228 0.000 0.804 100 A CB -0.755 18.333 19.000 0.147 0.000 0.834 100 A HN 2.521 nan 8.150 nan 0.000 0.482 101 G N -1.926 106.904 108.800 0.050 0.000 2.788 101 G HA2 0.121 4.040 3.960 -0.070 0.000 0.686 101 G HA3 0.121 4.040 3.960 -0.070 0.000 0.686 101 G C -0.543 174.286 174.900 -0.118 0.000 1.147 101 G CA -0.345 44.523 45.100 -0.388 0.000 0.755 101 G HN 0.631 nan 8.290 nan 0.000 0.634 102 T N 2.396 116.906 114.554 -0.072 0.000 2.847 102 T HA 0.502 4.810 4.350 -0.070 0.000 0.291 102 T C 0.256 175.010 174.700 0.091 0.000 0.998 102 T CA -0.616 61.515 62.100 0.051 0.000 0.967 102 T CB 1.603 70.542 68.868 0.118 0.000 0.954 102 T HN 0.726 nan 8.240 nan 0.000 0.441 103 K N 3.682 124.125 120.400 0.072 0.000 2.249 103 K HA 0.454 4.732 4.320 -0.070 0.000 0.280 103 K C -0.576 176.101 176.600 0.129 0.000 1.033 103 K CA -0.595 55.755 56.287 0.105 0.000 0.946 103 K CB 0.591 33.136 32.500 0.075 0.000 1.005 103 K HN 0.509 nan 8.250 nan 0.000 0.469 104 L N 3.810 125.140 121.223 0.178 0.000 2.276 104 L HA 0.253 4.551 4.340 -0.070 0.000 0.286 104 L C 0.009 176.942 176.870 0.106 0.000 1.061 104 L CA -0.286 54.630 54.840 0.128 0.000 0.807 104 L CB 1.352 43.511 42.059 0.165 0.000 1.177 104 L HN 0.740 nan 8.230 nan 0.000 0.429 105 E N 4.018 124.268 120.200 0.084 0.000 2.129 105 E HA 0.317 4.625 4.350 -0.070 0.000 0.268 105 E C -1.431 175.218 176.600 0.081 0.000 0.900 105 E CA -0.909 55.553 56.400 0.104 0.000 0.755 105 E CB 1.339 31.110 29.700 0.119 0.000 1.117 105 E HN 0.351 nan 8.360 nan 0.000 0.410 106 L N 5.331 126.594 121.223 0.068 0.000 2.261 106 L HA 0.243 4.541 4.340 -0.070 0.000 0.289 106 L C 0.188 177.056 176.870 -0.004 0.000 1.059 106 L CA 0.092 54.936 54.840 0.008 0.000 0.816 106 L CB 0.900 42.937 42.059 -0.037 0.000 1.191 106 L HN 0.409 nan 8.230 nan 0.000 0.431 107 K N 5.162 125.560 120.400 -0.002 0.000 2.187 107 K HA 0.207 4.485 4.320 -0.070 0.000 0.242 107 K C 0.282 176.778 176.600 -0.173 0.000 1.179 107 K CA -0.340 55.953 56.287 0.010 0.000 1.097 107 K CB 0.216 32.768 32.500 0.086 0.000 1.634 107 K HN 0.551 nan 8.250 nan 0.000 0.335 108 R N -0.032 120.164 120.500 -0.507 0.000 2.571 108 R HA 0.531 4.829 4.340 -0.070 0.000 0.259 108 R C 0.051 176.095 176.300 -0.427 0.000 1.226 108 R CA -0.701 55.114 56.100 -0.475 0.000 1.157 108 R CB 0.301 30.289 30.300 -0.520 0.000 1.220 108 R HN 0.179 nan 8.270 nan 0.000 0.605 109 A N 0.703 123.390 122.820 -0.222 0.000 2.366 109 A HA 0.170 4.448 4.320 -0.070 0.000 0.249 109 A C -0.620 177.006 177.584 0.070 0.000 1.084 109 A CA -0.549 51.460 52.037 -0.047 0.000 0.794 109 A CB -0.009 18.983 19.000 -0.013 0.000 1.034 109 A HN 0.758 nan 8.150 nan 0.000 0.491 110 D N 0.113 120.630 120.400 0.195 0.000 2.423 110 D HA 0.453 5.051 4.640 -0.070 0.000 0.238 110 D C 0.058 176.514 176.300 0.259 0.000 1.142 110 D CA 1.451 55.641 54.000 0.316 0.000 0.884 110 D CB 0.879 41.824 40.800 0.241 0.000 1.199 110 D HN 0.770 nan 8.370 nan 0.000 0.438 111 A N 0.716 123.740 122.820 0.340 0.000 2.459 111 A HA 0.672 4.950 4.320 -0.070 0.000 0.296 111 A C -0.611 177.117 177.584 0.240 0.000 1.039 111 A CA -0.688 51.495 52.037 0.242 0.000 0.698 111 A CB 1.444 20.566 19.000 0.204 0.000 1.261 111 A HN 0.542 nan 8.150 nan 0.000 0.405 112 A N 3.692 126.607 122.820 0.159 0.000 2.388 112 A HA 0.727 5.005 4.320 -0.070 0.000 0.257 112 A C -2.221 175.400 177.584 0.062 0.000 1.095 112 A CA -1.270 50.822 52.037 0.093 0.000 0.791 112 A CB -0.328 18.726 19.000 0.090 0.000 1.029 112 A HN 0.595 nan 8.150 nan 0.000 0.489 113 P HA 0.217 nan 4.420 nan 0.000 0.275 113 P C -0.507 176.830 177.300 0.062 0.000 1.228 113 P CA 0.046 63.186 63.100 0.066 0.000 0.786 113 P CB 0.713 32.357 31.700 -0.094 0.000 0.927 114 T N 1.836 116.450 114.554 0.101 0.000 2.743 114 T HA 0.329 4.637 4.350 -0.070 0.000 0.292 114 T C 0.010 174.769 174.700 0.098 0.000 0.972 114 T CA -0.327 61.822 62.100 0.081 0.000 0.967 114 T CB 0.393 69.309 68.868 0.080 0.000 0.926 114 T HN 0.078 nan 8.240 nan 0.000 0.459 115 V N 3.553 123.507 119.914 0.066 0.000 2.435 115 V HA 0.625 4.703 4.120 -0.070 0.000 0.290 115 V C 0.017 176.154 176.094 0.071 0.000 1.030 115 V CA -0.647 61.693 62.300 0.065 0.000 0.881 115 V CB 1.773 33.596 31.823 -0.001 0.000 0.983 115 V HN 0.926 nan 8.190 nan 0.000 0.445 116 S N 4.885 120.663 115.700 0.131 0.000 2.571 116 S HA 0.672 5.100 4.470 -0.070 0.000 0.284 116 S C -0.680 173.932 174.600 0.020 0.000 1.128 116 S CA -0.402 57.838 58.200 0.067 0.000 0.970 116 S CB 1.917 65.252 63.200 0.224 0.000 1.039 116 S HN 0.681 nan 8.310 nan 0.000 0.485 117 I N 2.600 123.048 120.570 -0.204 0.000 2.493 117 I HA 0.648 4.776 4.170 -0.070 0.000 0.298 117 I C -1.850 173.987 176.117 -0.467 0.000 0.998 117 I CA -1.118 60.127 61.300 -0.092 0.000 1.137 117 I CB 1.010 39.079 38.000 0.115 0.000 1.310 117 I HN 0.567 nan 8.210 nan 0.000 0.445 118 F N 6.968 126.954 119.950 0.060 0.000 2.539 118 F HA 0.499 4.985 4.527 -0.070 0.000 0.328 118 F C -2.250 173.437 175.800 -0.188 0.000 1.148 118 F CA -2.108 55.846 58.000 -0.077 0.000 0.940 118 F CB 1.264 40.249 39.000 -0.026 0.000 1.194 118 F HN 0.256 nan 8.300 nan 0.000 0.438 119 P HA 0.151 nan 4.420 nan 0.000 0.271 119 P C -2.524 174.637 177.300 -0.232 0.000 1.233 119 P CA -1.029 61.777 63.100 -0.490 0.000 0.789 119 P CB -0.032 31.212 31.700 -0.761 0.000 0.951 120 P HA -0.012 nan 4.420 nan 0.000 0.265 120 P C 0.013 177.207 177.300 -0.176 0.000 1.187 120 P CA 0.303 63.220 63.100 -0.305 0.000 0.766 120 P CB 0.187 31.561 31.700 -0.543 0.000 0.820 121 S N 1.838 117.465 115.700 -0.122 0.000 2.549 121 S HA 0.032 4.460 4.470 -0.070 0.000 0.283 121 S C 1.460 176.019 174.600 -0.068 0.000 1.320 121 S CA -0.126 58.030 58.200 -0.074 0.000 1.058 121 S CB -0.114 63.050 63.200 -0.061 0.000 0.882 121 S HN 0.350 nan 8.310 nan 0.000 0.498 122 S N 3.706 119.382 115.700 -0.040 0.000 2.383 122 S HA -0.120 4.308 4.470 -0.070 0.000 0.229 122 S C 1.669 176.255 174.600 -0.024 0.000 1.030 122 S CA 1.508 59.695 58.200 -0.022 0.000 1.002 122 S CB -0.350 62.846 63.200 -0.007 0.000 0.829 122 S HN 0.848 nan 8.310 nan 0.000 0.467 123 E N 0.785 120.969 120.200 -0.027 0.000 2.110 123 E HA -0.216 4.092 4.350 -0.070 0.000 0.193 123 E C 2.231 178.811 176.600 -0.033 0.000 0.988 123 E CA 0.890 57.275 56.400 -0.025 0.000 0.804 123 E CB -0.132 29.553 29.700 -0.025 0.000 0.745 123 E HN 0.555 nan 8.360 nan 0.000 0.458 124 Q N 0.756 120.527 119.800 -0.049 0.000 2.123 124 Q HA -0.123 4.175 4.340 -0.070 0.000 0.199 124 Q C 2.235 178.204 176.000 -0.052 0.000 0.966 124 Q CA 0.663 56.431 55.803 -0.058 0.000 0.845 124 Q CB 0.070 28.757 28.738 -0.085 0.000 0.907 124 Q HN 0.293 nan 8.270 nan 0.000 0.439 125 L N 0.623 121.815 121.223 -0.050 0.000 2.127 125 L HA -0.185 4.113 4.340 -0.070 0.000 0.211 125 L C 2.704 179.569 176.870 -0.008 0.000 1.089 125 L CA 1.688 56.512 54.840 -0.027 0.000 0.757 125 L CB -0.861 41.196 42.059 -0.004 0.000 0.899 125 L HN 0.433 nan 8.230 nan 0.000 0.434 126 T N -3.613 110.935 114.554 -0.010 0.000 2.929 126 T HA -0.151 4.157 4.350 -0.070 0.000 0.271 126 T C 1.853 176.549 174.700 -0.007 0.000 1.085 126 T CA 1.241 63.339 62.100 -0.004 0.000 1.125 126 T CB -0.372 68.492 68.868 -0.005 0.000 0.874 126 T HN 0.444 nan 8.240 nan 0.000 0.494 127 S N 0.090 115.782 115.700 -0.014 0.000 2.558 127 S HA 0.437 4.865 4.470 -0.070 0.000 0.217 127 S C 1.894 176.487 174.600 -0.012 0.000 0.975 127 S CA 0.467 58.658 58.200 -0.014 0.000 0.912 127 S CB -0.565 62.622 63.200 -0.021 0.000 0.776 127 S HN 1.316 nan 8.310 nan 0.000 0.526 128 G N -0.253 108.542 108.800 -0.008 0.000 2.175 128 G HA2 -0.039 3.879 3.960 -0.070 0.000 0.244 128 G HA3 -0.039 3.879 3.960 -0.070 0.000 0.244 128 G C 0.309 175.205 174.900 -0.007 0.000 0.982 128 G CA -0.217 44.883 45.100 -0.001 0.000 0.641 128 G HN 1.153 nan 8.290 nan 0.000 0.527 129 G N -0.983 107.801 108.800 -0.027 0.000 2.511 129 G HA2 0.893 4.811 3.960 -0.070 0.000 0.318 129 G HA3 0.893 4.811 3.960 -0.070 0.000 0.318 129 G C -0.440 174.409 174.900 -0.085 0.000 1.210 129 G CA -0.128 44.945 45.100 -0.046 0.000 0.969 129 G HN 1.689 nan 8.290 nan 0.000 0.484 130 A N 0.492 123.237 122.820 -0.125 0.000 2.611 130 A HA 0.669 4.947 4.320 -0.070 0.000 0.282 130 A C -0.360 177.063 177.584 -0.268 0.000 1.114 130 A CA -0.431 51.452 52.037 -0.256 0.000 0.800 130 A CB 0.966 19.777 19.000 -0.316 0.000 1.325 130 A HN 0.703 nan 8.150 nan 0.000 0.411 131 S N 0.985 116.533 115.700 -0.252 0.000 2.442 131 S HA 0.587 5.015 4.470 -0.070 0.000 0.297 131 S C -0.022 174.436 174.600 -0.236 0.000 1.131 131 S CA -0.479 57.587 58.200 -0.223 0.000 1.092 131 S CB 1.393 64.496 63.200 -0.162 0.000 0.998 131 S HN 0.651 nan 8.310 nan 0.000 0.478 132 V N 3.967 123.737 119.914 -0.240 0.000 2.398 132 V HA 0.512 4.590 4.120 -0.070 0.000 0.286 132 V C -0.226 175.867 176.094 -0.002 0.000 1.026 132 V CA -0.669 61.570 62.300 -0.101 0.000 0.868 132 V CB 1.404 33.183 31.823 -0.074 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.443 133 V N 3.646 123.652 119.914 0.154 0.000 2.555 133 V HA 0.476 4.554 4.120 -0.070 0.000 0.302 133 V C -0.316 175.893 176.094 0.193 0.000 1.038 133 V CA -0.486 61.861 62.300 0.079 0.000 0.887 133 V CB 1.892 33.596 31.823 -0.198 0.000 0.991 133 V HN 1.018 nan 8.190 nan 0.000 0.434 134 c N 6.007 124.658 118.600 0.084 0.000 2.396 134 c HA 0.756 5.284 4.570 -0.070 0.000 0.321 134 c C -0.788 173.201 174.090 -0.169 0.000 1.233 134 c CA -0.672 55.650 56.329 -0.011 0.000 1.440 134 c CB -0.167 42.258 42.510 -0.141 0.000 2.110 134 c HN 0.690 nan 8.230 nan 0.000 0.473 135 F N 5.757 125.821 119.950 0.190 0.000 2.420 135 F HA 0.675 5.160 4.527 -0.070 0.000 0.342 135 F C -0.050 175.812 175.800 0.102 0.000 1.113 135 F CA -0.799 57.283 58.000 0.137 0.000 1.059 135 F CB 1.281 40.380 39.000 0.165 0.000 1.128 135 F HN 0.271 nan 8.300 nan 0.000 0.475 136 L N 4.622 126.017 121.223 0.286 0.000 2.353 136 L HA 0.438 4.737 4.340 -0.070 0.000 0.270 136 L C -0.723 176.383 176.870 0.392 0.000 1.003 136 L CA -0.328 54.645 54.840 0.221 0.000 0.862 136 L CB 0.575 42.670 42.059 0.059 0.000 1.221 136 L HN 0.445 nan 8.230 nan 0.000 0.430 137 N N 1.980 120.866 118.700 0.311 0.000 2.361 137 N HA 0.390 5.088 4.740 -0.070 0.000 0.302 137 N C -0.370 175.266 175.510 0.211 0.000 1.074 137 N CA -0.856 52.339 53.050 0.242 0.000 0.850 137 N CB 1.389 39.954 38.487 0.130 0.000 1.228 137 N HN 0.403 nan 8.380 nan 0.000 0.491 138 N N -0.207 118.543 118.700 0.082 0.000 2.708 138 N HA -0.204 4.494 4.740 -0.070 0.000 0.255 138 N C -1.325 174.241 175.510 0.093 0.000 1.046 138 N CA 0.636 53.699 53.050 0.021 0.000 0.715 138 N CB -1.579 36.928 38.487 0.034 0.000 0.895 138 N HN 0.488 nan 8.380 nan 0.000 0.545 139 F N -1.913 118.092 119.950 0.091 0.000 2.575 139 F HA 0.857 5.343 4.527 -0.070 0.000 0.330 139 F C -0.319 175.638 175.800 0.261 0.000 1.056 139 F CA -1.454 56.572 58.000 0.043 0.000 0.964 139 F CB 1.335 40.191 39.000 -0.239 0.000 1.258 139 F HN 0.024 nan 8.300 nan 0.000 0.484 140 Y N 1.976 122.526 120.300 0.416 0.000 2.436 140 Y HA 0.462 4.970 4.550 -0.070 0.000 0.327 140 Y C -2.923 173.293 175.900 0.527 0.000 1.138 140 Y CA -2.074 56.289 58.100 0.437 0.000 1.042 140 Y CB 2.396 40.994 38.460 0.232 0.000 1.302 140 Y HN 0.538 nan 8.280 nan 0.000 0.439 141 P HA 0.141 nan 4.420 nan 0.000 0.289 141 P C -0.128 177.136 177.300 -0.060 0.000 1.299 141 P CA -0.164 62.552 63.100 -0.640 0.000 0.766 141 P CB 1.351 32.808 31.700 -0.405 0.000 1.226 142 K N -0.720 119.465 120.400 -0.358 0.000 2.211 142 K HA -0.075 4.203 4.320 -0.070 0.000 0.203 142 K C -0.013 176.606 176.600 0.032 0.000 1.050 142 K CA 0.908 56.964 56.287 -0.384 0.000 0.945 142 K CB -0.351 31.534 32.500 -1.026 0.000 0.732 142 K HN 0.374 nan 8.250 nan 0.000 0.451 143 D N 0.935 121.311 120.400 -0.041 0.000 2.417 143 D HA 0.143 4.741 4.640 -0.070 0.000 0.250 143 D C -0.432 175.905 176.300 0.062 0.000 1.166 143 D CA 0.552 54.535 54.000 -0.029 0.000 0.881 143 D CB 0.836 41.583 40.800 -0.089 0.000 1.164 143 D HN 0.203 nan 8.370 nan 0.000 0.467 144 I N 1.706 122.307 120.570 0.051 0.000 2.908 144 I HA 0.210 4.338 4.170 -0.070 0.000 0.300 144 I C -1.575 174.562 176.117 0.033 0.000 1.385 144 I CA -0.734 60.569 61.300 0.006 0.000 1.004 144 I CB 2.091 39.949 38.000 -0.236 0.000 1.309 144 I HN 0.162 nan 8.210 nan 0.000 0.449 145 N N 5.383 124.081 118.700 -0.003 0.000 2.321 145 N HA 0.540 5.238 4.740 -0.070 0.000 0.299 145 N C -2.088 173.408 175.510 -0.023 0.000 1.048 145 N CA -0.290 52.766 53.050 0.011 0.000 0.836 145 N CB 2.567 41.052 38.487 -0.003 0.000 1.269 145 N HN 0.401 nan 8.380 nan 0.000 0.486 146 V N 2.855 122.764 119.914 -0.009 0.000 2.680 146 V HA 0.487 4.565 4.120 -0.070 0.000 0.309 146 V C -0.811 175.247 176.094 -0.060 0.000 1.052 146 V CA -0.691 61.561 62.300 -0.081 0.000 0.908 146 V CB 1.876 33.635 31.823 -0.107 0.000 1.001 146 V HN 0.717 nan 8.190 nan 0.000 0.431 147 K N 4.830 125.152 120.400 -0.129 0.000 2.378 147 K HA 0.481 4.759 4.320 -0.070 0.000 0.252 147 K C -1.860 174.645 176.600 -0.158 0.000 0.931 147 K CA -0.614 55.639 56.287 -0.058 0.000 0.794 147 K CB 1.518 33.998 32.500 -0.033 0.000 1.181 147 K HN 0.650 nan 8.250 nan 0.000 0.425 148 W N 3.150 124.443 121.300 -0.010 0.000 2.469 148 W HA 0.426 5.044 4.660 -0.070 0.000 0.320 148 W C -0.289 176.206 176.519 -0.039 0.000 1.086 148 W CA -0.453 56.886 57.345 -0.011 0.000 1.211 148 W CB 1.490 30.954 29.460 0.008 0.000 1.298 148 W HN 0.286 nan 8.180 nan 0.000 0.525 149 K N 3.719 124.223 120.400 0.174 0.000 2.378 149 K HA 0.613 4.891 4.320 -0.070 0.000 0.252 149 K C -1.079 175.490 176.600 -0.053 0.000 0.931 149 K CA -0.839 55.467 56.287 0.031 0.000 0.794 149 K CB 2.227 34.708 32.500 -0.031 0.000 1.181 149 K HN 0.337 nan 8.250 nan 0.000 0.425 150 I N 2.506 122.970 120.570 -0.178 0.000 2.418 150 I HA 0.124 4.252 4.170 -0.070 0.000 0.287 150 I C -0.571 175.327 176.117 -0.364 0.000 1.008 150 I CA -0.527 60.518 61.300 -0.425 0.000 1.104 150 I CB 1.679 39.369 38.000 -0.516 0.000 1.264 150 I HN 0.665 nan 8.210 nan 0.000 0.438 151 D N 5.364 125.556 120.400 -0.346 0.000 2.737 151 D HA -0.205 4.393 4.640 -0.070 0.000 0.233 151 D C 1.177 177.396 176.300 -0.135 0.000 1.155 151 D CA 1.780 55.665 54.000 -0.192 0.000 0.667 151 D CB -0.849 39.889 40.800 -0.103 0.000 1.060 151 D HN 1.149 nan 8.370 nan 0.000 0.427 152 G N -1.748 106.972 108.800 -0.134 0.000 2.205 152 G HA2 -0.304 3.614 3.960 -0.070 0.000 0.261 152 G HA3 -0.304 3.614 3.960 -0.070 0.000 0.261 152 G C 0.402 175.256 174.900 -0.076 0.000 0.980 152 G CA 0.492 45.539 45.100 -0.089 0.000 0.632 152 G HN 0.580 nan 8.290 nan 0.000 0.533 153 S N 0.329 115.973 115.700 -0.094 0.000 2.475 153 S HA 0.513 4.941 4.470 -0.070 0.000 0.298 153 S C 0.051 174.617 174.600 -0.056 0.000 1.119 153 S CA -0.499 57.658 58.200 -0.071 0.000 1.085 153 S CB 2.045 65.196 63.200 -0.081 0.000 1.028 153 S HN 0.495 nan 8.310 nan 0.000 0.489 154 E N 1.561 121.746 120.200 -0.025 0.000 2.414 154 E HA 0.069 4.377 4.350 -0.070 0.000 0.263 154 E C -0.144 176.462 176.600 0.010 0.000 1.000 154 E CA -0.114 56.290 56.400 0.007 0.000 0.914 154 E CB 0.459 30.168 29.700 0.014 0.000 0.948 154 E HN 0.306 nan 8.360 nan 0.000 0.444 155 R N 3.273 123.804 120.500 0.052 0.000 2.409 155 R HA 0.141 4.439 4.340 -0.070 0.000 0.313 155 R C -0.022 176.322 176.300 0.072 0.000 0.953 155 R CA -0.027 56.095 56.100 0.036 0.000 0.849 155 R CB 0.889 31.200 30.300 0.018 0.000 1.171 155 R HN 0.650 nan 8.270 nan 0.000 0.458 156 Q N 1.918 121.743 119.800 0.043 0.000 2.390 156 Q HA 0.180 4.478 4.340 -0.070 0.000 0.216 156 Q C -0.256 175.759 176.000 0.024 0.000 0.916 156 Q CA 0.359 56.194 55.803 0.054 0.000 0.911 156 Q CB 0.361 29.125 28.738 0.044 0.000 1.035 156 Q HN 0.634 nan 8.270 nan 0.000 0.541 157 N N 0.051 118.752 118.700 0.001 0.000 2.508 157 N HA 0.229 4.927 4.740 -0.070 0.000 0.264 157 N C 0.423 175.905 175.510 -0.047 0.000 1.216 157 N CA 0.480 53.522 53.050 -0.013 0.000 0.943 157 N CB 0.726 39.207 38.487 -0.011 0.000 1.113 157 N HN 0.313 nan 8.380 nan 0.000 0.447 158 G N -0.203 108.568 108.800 -0.049 0.000 2.141 158 G HA2 -0.242 3.676 3.960 -0.070 0.000 0.242 158 G HA3 -0.242 3.676 3.960 -0.070 0.000 0.242 158 G C -0.265 174.559 174.900 -0.128 0.000 0.982 158 G CA -0.235 44.815 45.100 -0.084 0.000 0.662 158 G HN 0.422 nan 8.290 nan 0.000 0.527 159 V N 1.297 121.157 119.914 -0.091 0.000 2.398 159 V HA 0.730 4.808 4.120 -0.070 0.000 0.286 159 V C 0.451 176.535 176.094 -0.017 0.000 1.026 159 V CA -0.578 61.673 62.300 -0.082 0.000 0.868 159 V CB 1.702 33.532 31.823 0.010 0.000 0.982 159 V HN 0.300 nan 8.190 nan 0.000 0.443 160 L N 5.154 126.359 121.223 -0.030 0.000 2.385 160 L HA 0.635 4.933 4.340 -0.070 0.000 0.273 160 L C -0.590 176.244 176.870 -0.060 0.000 0.990 160 L CA -0.541 54.287 54.840 -0.020 0.000 0.821 160 L CB 2.185 44.227 42.059 -0.028 0.000 1.279 160 L HN 0.558 nan 8.230 nan 0.000 0.412 161 N N 1.184 119.815 118.700 -0.114 0.000 2.335 161 N HA 0.604 5.303 4.740 -0.070 0.000 0.304 161 N C -1.171 173.989 175.510 -0.584 0.000 1.135 161 N CA -0.474 52.345 53.050 -0.385 0.000 0.817 161 N CB 2.354 40.550 38.487 -0.486 0.000 1.294 161 N HN 0.456 nan 8.380 nan 0.000 0.497 162 S N 0.369 115.598 115.700 -0.784 0.000 2.536 162 S HA 0.635 5.063 4.470 -0.070 0.000 0.271 162 S C -1.880 172.408 174.600 -0.521 0.000 1.134 162 S CA -0.735 57.184 58.200 -0.467 0.000 0.897 162 S CB 0.742 63.873 63.200 -0.115 0.000 1.094 162 S HN 0.415 nan 8.310 nan 0.000 0.473 163 W N 3.095 124.468 121.300 0.121 0.000 2.736 163 W HA 0.358 4.976 4.660 -0.070 0.000 0.335 163 W C 0.416 177.012 176.519 0.129 0.000 1.059 163 W CA -0.817 56.613 57.345 0.142 0.000 1.226 163 W CB 1.606 31.140 29.460 0.125 0.000 1.416 163 W HN 0.787 nan 8.180 nan 0.000 0.505 164 T N -1.234 113.514 114.554 0.323 0.000 2.828 164 T HA 0.157 4.465 4.350 -0.070 0.000 0.290 164 T C 0.244 175.107 174.700 0.272 0.000 1.019 164 T CA -0.584 61.651 62.100 0.226 0.000 1.031 164 T CB 1.465 70.411 68.868 0.129 0.000 1.001 164 T HN 0.231 nan 8.240 nan 0.000 0.531 165 D N 0.790 121.297 120.400 0.178 0.000 2.384 165 D HA 0.071 4.669 4.640 -0.070 0.000 0.244 165 D C 0.500 176.811 176.300 0.018 0.000 1.251 165 D CA -0.197 53.894 54.000 0.153 0.000 0.961 165 D CB 0.481 41.337 40.800 0.095 0.000 1.116 165 D HN 0.579 nan 8.370 nan 0.000 0.484 166 Q N 0.589 120.324 119.800 -0.107 0.000 2.330 166 Q HA 0.010 4.308 4.340 -0.070 0.000 0.279 166 Q C -0.498 175.400 176.000 -0.170 0.000 1.024 166 Q CA 0.296 55.900 55.803 -0.332 0.000 0.900 166 Q CB 0.468 29.027 28.738 -0.298 0.000 1.221 166 Q HN 0.307 nan 8.270 nan 0.000 0.396 167 D N 0.343 120.632 120.400 -0.186 0.000 2.424 167 D HA -0.047 4.551 4.640 -0.070 0.000 0.244 167 D C 0.836 177.090 176.300 -0.077 0.000 1.134 167 D CA 0.219 54.157 54.000 -0.105 0.000 0.881 167 D CB 0.802 41.541 40.800 -0.102 0.000 1.191 167 D HN 0.502 nan 8.370 nan 0.000 0.445 168 S N 2.860 118.533 115.700 -0.045 0.000 2.555 168 S HA -0.067 4.362 4.470 -0.070 0.000 0.230 168 S C 1.221 175.807 174.600 -0.023 0.000 0.978 168 S CA 0.575 58.760 58.200 -0.025 0.000 0.934 168 S CB 0.037 63.230 63.200 -0.012 0.000 0.766 168 S HN 0.502 nan 8.310 nan 0.000 0.533 169 K N 0.695 121.075 120.400 -0.033 0.000 2.329 169 K HA 0.091 4.369 4.320 -0.070 0.000 0.198 169 K C 0.689 177.265 176.600 -0.039 0.000 1.085 169 K CA 1.018 57.288 56.287 -0.029 0.000 0.961 169 K CB 0.230 32.715 32.500 -0.024 0.000 0.971 169 K HN 0.537 nan 8.250 nan 0.000 0.502 170 D N -1.453 118.914 120.400 -0.055 0.000 2.520 170 D HA 0.072 4.670 4.640 -0.070 0.000 0.223 170 D C -0.095 176.146 176.300 -0.099 0.000 1.186 170 D CA -0.026 53.936 54.000 -0.064 0.000 0.821 170 D CB 0.604 41.376 40.800 -0.046 0.000 1.072 170 D HN -0.122 nan 8.370 nan 0.000 0.518 171 S N -0.748 114.881 115.700 -0.119 0.000 3.270 171 S HA -0.196 4.232 4.470 -0.070 0.000 0.293 171 S C 0.698 175.166 174.600 -0.220 0.000 1.278 171 S CA 1.193 59.290 58.200 -0.172 0.000 1.038 171 S CB -2.661 60.436 63.200 -0.172 0.000 1.218 171 S HN 0.866 nan 8.310 nan 0.000 0.659 172 T N -1.070 113.375 114.554 -0.182 0.000 2.824 172 T HA 0.675 4.983 4.350 -0.070 0.000 0.277 172 T C -0.103 174.348 174.700 -0.414 0.000 0.975 172 T CA -0.490 61.514 62.100 -0.159 0.000 0.966 172 T CB 0.680 69.505 68.868 -0.071 0.000 1.054 172 T HN 0.185 nan 8.240 nan 0.000 0.533 173 Y N -0.664 119.452 120.300 -0.307 0.000 2.528 173 Y HA 0.638 5.146 4.550 -0.070 0.000 0.335 173 Y C 0.651 176.125 175.900 -0.709 0.000 1.093 173 Y CA -0.797 57.025 58.100 -0.464 0.000 1.134 173 Y CB 2.347 40.476 38.460 -0.551 0.000 1.253 173 Y HN 0.758 nan 8.280 nan 0.000 0.478 174 S N 2.415 118.039 115.700 -0.126 0.000 2.599 174 S HA 0.708 5.136 4.470 -0.070 0.000 0.287 174 S C -1.310 173.470 174.600 0.299 0.000 1.105 174 S CA -0.941 57.306 58.200 0.078 0.000 0.899 174 S CB 1.983 65.235 63.200 0.087 0.000 1.100 174 S HN 0.651 nan 8.310 nan 0.000 0.482 175 M N 2.360 122.189 119.600 0.381 0.000 2.433 175 M HA 0.562 5.000 4.480 -0.070 0.000 0.290 175 M C -1.532 174.830 176.300 0.102 0.000 1.173 175 M CA -0.424 54.958 55.300 0.136 0.000 0.905 175 M CB 1.981 34.660 32.600 0.132 0.000 1.692 175 M HN 0.733 nan 8.290 nan 0.000 0.462 176 S N 2.416 118.086 115.700 -0.049 0.000 2.473 176 S HA 0.708 5.136 4.470 -0.070 0.000 0.307 176 S C -1.025 173.480 174.600 -0.159 0.000 1.094 176 S CA -0.583 57.596 58.200 -0.035 0.000 1.070 176 S CB 1.888 65.130 63.200 0.071 0.000 1.019 176 S HN 0.704 nan 8.310 nan 0.000 0.480 177 S N 2.110 117.758 115.700 -0.086 0.000 2.519 177 S HA 0.686 5.114 4.470 -0.070 0.000 0.309 177 S C -0.983 173.712 174.600 0.158 0.000 1.100 177 S CA -0.414 57.823 58.200 0.062 0.000 1.059 177 S CB 1.110 64.432 63.200 0.202 0.000 1.008 177 S HN 0.827 nan 8.310 nan 0.000 0.478 178 T N 5.128 119.705 114.554 0.038 0.000 2.809 178 T HA 0.436 4.744 4.350 -0.070 0.000 0.284 178 T C -1.017 173.537 174.700 -0.244 0.000 0.992 178 T CA -0.410 61.640 62.100 -0.083 0.000 0.957 178 T CB 1.059 69.862 68.868 -0.108 0.000 0.942 178 T HN 0.524 nan 8.240 nan 0.000 0.439 179 L N 4.181 125.081 121.223 -0.539 0.000 2.265 179 L HA 0.562 4.860 4.340 -0.070 0.000 0.289 179 L C -0.268 176.369 176.870 -0.389 0.000 1.033 179 L CA 0.167 54.601 54.840 -0.676 0.000 0.814 179 L CB 0.841 42.102 42.059 -1.330 0.000 1.203 179 L HN 0.551 nan 8.230 nan 0.000 0.423 180 T N 6.748 121.153 114.554 -0.249 0.000 2.756 180 T HA 0.612 4.920 4.350 -0.070 0.000 0.290 180 T C -0.135 174.495 174.700 -0.116 0.000 0.985 180 T CA -0.259 61.741 62.100 -0.167 0.000 0.955 180 T CB 0.553 69.347 68.868 -0.122 0.000 0.930 180 T HN 0.447 nan 8.240 nan 0.000 0.451 181 L N 2.237 123.406 121.223 -0.089 0.000 2.286 181 L HA 0.645 4.943 4.340 -0.070 0.000 0.265 181 L C 1.068 177.935 176.870 -0.005 0.000 1.012 181 L CA -1.328 53.502 54.840 -0.018 0.000 0.818 181 L CB 1.725 43.818 42.059 0.057 0.000 1.337 181 L HN 0.605 nan 8.230 nan 0.000 0.438 182 T N -3.086 111.486 114.554 0.030 0.000 2.868 182 T HA 0.109 4.417 4.350 -0.070 0.000 0.292 182 T C 0.871 175.613 174.700 0.071 0.000 1.028 182 T CA -0.513 61.607 62.100 0.032 0.000 1.059 182 T CB 1.296 70.186 68.868 0.036 0.000 0.991 182 T HN 0.731 nan 8.240 nan 0.000 0.531 183 K N 0.551 120.986 120.400 0.058 0.000 2.063 183 K HA -0.211 4.067 4.320 -0.070 0.000 0.208 183 K C 1.424 178.107 176.600 0.138 0.000 1.048 183 K CA 1.999 58.349 56.287 0.105 0.000 0.928 183 K CB -0.342 32.198 32.500 0.066 0.000 0.713 183 K HN 0.636 nan 8.250 nan 0.000 0.442 184 D N 0.517 120.969 120.400 0.088 0.000 2.117 184 D HA -0.169 4.429 4.640 -0.070 0.000 0.197 184 D C 1.857 178.208 176.300 0.086 0.000 0.987 184 D CA 1.213 55.255 54.000 0.069 0.000 0.829 184 D CB -0.114 40.711 40.800 0.042 0.000 0.961 184 D HN 0.347 nan 8.370 nan 0.000 0.460 185 E N -0.325 119.946 120.200 0.118 0.000 2.051 185 E HA -0.205 4.103 4.350 -0.070 0.000 0.192 185 E C 2.034 178.794 176.600 0.266 0.000 0.991 185 E CA 0.805 57.305 56.400 0.167 0.000 0.799 185 E CB -0.461 29.334 29.700 0.159 0.000 0.748 185 E HN 0.335 nan 8.360 nan 0.000 0.449 186 Y N 1.493 121.879 120.300 0.144 0.000 2.165 186 Y HA -0.161 4.347 4.550 -0.070 0.000 0.286 186 Y C 1.631 177.654 175.900 0.205 0.000 1.155 186 Y CA 2.184 60.395 58.100 0.186 0.000 1.164 186 Y CB -0.101 38.384 38.460 0.041 0.000 0.978 186 Y HN 0.134 nan 8.280 nan 0.000 0.513 187 E N -0.420 119.800 120.200 0.034 0.000 2.478 187 E HA -0.092 4.216 4.350 -0.070 0.000 0.198 187 E C 1.863 178.402 176.600 -0.102 0.000 1.046 187 E CA 0.185 56.540 56.400 -0.075 0.000 0.870 187 E CB -0.026 29.681 29.700 0.011 0.000 0.818 187 E HN 0.494 nan 8.360 nan 0.000 0.527 188 R N 0.073 120.500 120.500 -0.121 0.000 2.297 188 R HA 0.077 4.375 4.340 -0.070 0.000 0.197 188 R C 0.387 176.314 176.300 -0.621 0.000 0.943 188 R CA 0.419 56.322 56.100 -0.328 0.000 1.038 188 R CB 0.313 30.390 30.300 -0.371 0.000 0.957 188 R HN 0.157 nan 8.270 nan 0.000 0.484 189 H N -2.017 117.022 119.070 -0.051 0.000 2.894 189 H HA 0.179 4.693 4.556 -0.070 0.000 0.368 189 H C -0.103 175.164 175.328 -0.101 0.000 1.181 189 H CA -0.680 55.302 56.048 -0.110 0.000 1.146 189 H CB 2.052 31.696 29.762 -0.197 0.000 1.839 189 H HN -0.155 nan 8.280 nan 0.000 0.557 190 N N -0.724 117.961 118.700 -0.026 0.000 2.529 190 N HA 0.007 4.706 4.740 -0.070 0.000 0.231 190 N C -0.374 175.099 175.510 -0.062 0.000 1.072 190 N CA 0.239 53.287 53.050 -0.005 0.000 0.854 190 N CB 0.855 39.338 38.487 -0.007 0.000 1.465 190 N HN 0.245 nan 8.380 nan 0.000 0.452 191 S N 0.192 115.754 115.700 -0.230 0.000 2.475 191 S HA 0.373 4.801 4.470 -0.070 0.000 0.281 191 S C -1.462 172.791 174.600 -0.578 0.000 1.198 191 S CA -0.200 57.835 58.200 -0.275 0.000 1.063 191 S CB 0.241 63.327 63.200 -0.191 0.000 0.972 191 S HN 0.215 nan 8.310 nan 0.000 0.486 192 Y N 1.297 121.329 120.300 -0.448 0.000 2.350 192 Y HA 0.441 4.949 4.550 -0.070 0.000 0.338 192 Y C 0.471 176.215 175.900 -0.261 0.000 0.961 192 Y CA -0.672 57.200 58.100 -0.379 0.000 1.100 192 Y CB 2.126 40.194 38.460 -0.654 0.000 1.179 192 Y HN 0.414 nan 8.280 nan 0.000 0.454 193 T N 2.444 117.020 114.554 0.037 0.000 2.881 193 T HA 0.268 4.576 4.350 -0.070 0.000 0.290 193 T C -1.408 173.200 174.700 -0.152 0.000 1.000 193 T CA -0.559 61.517 62.100 -0.040 0.000 0.978 193 T CB 1.146 69.970 68.868 -0.073 0.000 0.997 193 T HN 0.733 nan 8.240 nan 0.000 0.443 194 c N 3.974 122.372 118.600 -0.337 0.000 2.264 194 c HA 0.646 5.174 4.570 -0.070 0.000 0.324 194 c C 0.054 173.928 174.090 -0.360 0.000 1.267 194 c CA -0.420 55.517 56.329 -0.654 0.000 1.618 194 c CB -0.922 41.170 42.510 -0.696 0.000 2.278 194 c HN 1.008 nan 8.230 nan 0.000 0.499 195 E N 4.467 124.471 120.200 -0.326 0.000 2.185 195 E HA 0.667 4.975 4.350 -0.070 0.000 0.261 195 E C -0.696 175.800 176.600 -0.173 0.000 0.879 195 E CA -0.249 56.037 56.400 -0.190 0.000 0.756 195 E CB 1.482 31.103 29.700 -0.132 0.000 1.152 195 E HN 0.901 nan 8.360 nan 0.000 0.416 196 A N 3.002 125.739 122.820 -0.139 0.000 2.330 196 A HA 0.750 5.029 4.320 -0.070 0.000 0.329 196 A C -0.372 177.170 177.584 -0.070 0.000 1.135 196 A CA -0.536 51.431 52.037 -0.116 0.000 0.817 196 A CB 1.658 20.576 19.000 -0.138 0.000 1.269 196 A HN 0.619 nan 8.150 nan 0.000 0.469 197 T N -1.038 113.486 114.554 -0.051 0.000 2.876 197 T HA 0.712 5.020 4.350 -0.070 0.000 0.289 197 T C -0.883 173.829 174.700 0.020 0.000 1.014 197 T CA -0.468 61.622 62.100 -0.018 0.000 0.986 197 T CB 1.272 70.126 68.868 -0.024 0.000 1.021 197 T HN 0.897 nan 8.240 nan 0.000 0.458 198 H N 1.641 120.661 119.070 -0.084 0.000 3.046 198 H HA 0.302 4.816 4.556 -0.070 0.000 0.361 198 H C 0.566 175.874 175.328 -0.033 0.000 1.235 198 H CA -0.651 55.347 56.048 -0.084 0.000 1.146 198 H CB 2.438 32.128 29.762 -0.120 0.000 1.859 198 H HN 0.871 nan 8.280 nan 0.000 0.548 199 K N 0.269 120.330 120.400 -0.565 0.000 2.362 199 K HA -0.078 4.200 4.320 -0.070 0.000 0.200 199 K C 1.058 177.612 176.600 -0.078 0.000 1.046 199 K CA 1.850 57.977 56.287 -0.266 0.000 0.952 199 K CB -0.136 32.203 32.500 -0.269 0.000 0.753 199 K HN 0.465 nan 8.250 nan 0.000 0.466 200 T N -2.107 112.487 114.554 0.066 0.000 3.113 200 T HA -0.017 4.291 4.350 -0.070 0.000 0.263 200 T C 0.740 175.500 174.700 0.101 0.000 1.143 200 T CA 0.253 62.448 62.100 0.159 0.000 1.090 200 T CB 0.057 69.102 68.868 0.295 0.000 0.922 200 T HN 0.175 nan 8.240 nan 0.000 0.521 201 S N 0.438 116.181 115.700 0.072 0.000 2.549 201 S HA 0.479 4.907 4.470 -0.070 0.000 0.280 201 S C 0.825 175.436 174.600 0.017 0.000 1.109 201 S CA -0.297 57.929 58.200 0.042 0.000 0.905 201 S CB 1.821 65.045 63.200 0.041 0.000 1.081 201 S HN 0.376 nan 8.310 nan 0.000 0.477 202 T N 0.157 114.717 114.554 0.010 0.000 3.129 202 T HA 0.298 4.606 4.350 -0.070 0.000 0.251 202 T C 0.613 175.312 174.700 -0.002 0.000 1.117 202 T CA 0.337 62.437 62.100 0.001 0.000 1.034 202 T CB -0.486 68.382 68.868 0.001 0.000 0.968 202 T HN 0.696 nan 8.240 nan 0.000 0.526 203 S N 0.209 115.909 115.700 -0.000 0.000 2.661 203 S HA 0.754 5.183 4.470 -0.070 0.000 0.285 203 S C -3.348 171.247 174.600 -0.009 0.000 1.138 203 S CA -1.748 56.448 58.200 -0.006 0.000 0.855 203 S CB 1.308 64.505 63.200 -0.005 0.000 1.136 203 S HN -0.015 nan 8.310 nan 0.000 0.484 204 P HA 0.367 nan 4.420 nan 0.000 0.269 204 P C -1.034 176.250 177.300 -0.027 0.000 1.209 204 P CA -0.196 62.887 63.100 -0.027 0.000 0.776 204 P CB 0.127 31.805 31.700 -0.036 0.000 0.876 205 I N 2.140 122.688 120.570 -0.037 0.000 2.307 205 I HA 0.274 4.402 4.170 -0.070 0.000 0.289 205 I C -0.336 175.744 176.117 -0.061 0.000 1.021 205 I CA -0.527 60.750 61.300 -0.039 0.000 1.224 205 I CB 1.099 39.076 38.000 -0.038 0.000 1.376 205 I HN -0.042 nan 8.210 nan 0.000 0.470 206 V N 6.744 126.626 119.914 -0.052 0.000 2.656 206 V HA 0.558 4.636 4.120 -0.070 0.000 0.307 206 V C -0.221 175.842 176.094 -0.052 0.000 1.051 206 V CA -0.794 61.466 62.300 -0.066 0.000 0.893 206 V CB 2.198 33.987 31.823 -0.056 0.000 0.999 206 V HN 0.519 nan 8.190 nan 0.000 0.426 207 K N 2.167 122.528 120.400 -0.065 0.000 2.427 207 K HA 0.783 5.061 4.320 -0.070 0.000 0.252 207 K C -0.761 175.835 176.600 -0.008 0.000 0.931 207 K CA -0.398 55.871 56.287 -0.029 0.000 0.793 207 K CB 2.270 34.753 32.500 -0.029 0.000 1.211 207 K HN 0.699 nan 8.250 nan 0.000 0.426 208 S N 1.741 117.467 115.700 0.043 0.000 2.651 208 S HA 0.871 5.299 4.470 -0.070 0.000 0.279 208 S C -1.749 172.970 174.600 0.198 0.000 1.148 208 S CA -0.721 57.516 58.200 0.062 0.000 0.837 208 S CB 0.802 63.999 63.200 -0.005 0.000 1.138 208 S HN 0.456 nan 8.310 nan 0.000 0.478 209 F N 0.407 120.419 119.950 0.103 0.000 2.668 209 F HA 0.659 5.144 4.527 -0.070 0.000 0.309 209 F C -1.160 174.733 175.800 0.155 0.000 1.117 209 F CA -1.075 56.987 58.000 0.104 0.000 0.951 209 F CB 0.873 39.929 39.000 0.094 0.000 1.323 209 F HN 0.372 nan 8.300 nan 0.000 0.451 210 N N 2.170 121.043 118.700 0.287 0.000 2.419 210 N HA 0.264 4.963 4.740 -0.070 0.000 0.277 210 N C 0.756 176.511 175.510 0.409 0.000 1.006 210 N CA -0.624 52.554 53.050 0.213 0.000 0.923 210 N CB 2.263 40.822 38.487 0.121 0.000 1.140 210 N HN 0.912 nan 8.380 nan 0.000 0.488 211 R N 2.449 123.176 120.500 0.379 0.000 2.103 211 R HA -0.179 4.119 4.340 -0.070 0.000 0.242 211 R C 0.934 177.363 176.300 0.215 0.000 1.142 211 R CA 1.794 58.114 56.100 0.367 0.000 0.960 211 R CB 0.027 30.379 30.300 0.086 0.000 0.858 211 R HN 0.579 nan 8.270 nan 0.000 0.439 212 N N 0.347 119.130 118.700 0.138 0.000 2.322 212 N HA -0.106 4.592 4.740 -0.070 0.000 0.194 212 N C -0.116 175.446 175.510 0.087 0.000 1.126 212 N CA 0.347 53.451 53.050 0.090 0.000 0.845 212 N CB 0.186 38.705 38.487 0.053 0.000 0.976 212 N HN 0.364 nan 8.380 nan 0.000 0.475 213 E N 0.403 120.672 120.200 0.115 0.000 2.325 213 E HA 0.189 4.497 4.350 -0.070 0.000 0.295 213 E C -0.876 175.766 176.600 0.070 0.000 1.461 213 E CA -0.339 56.115 56.400 0.090 0.000 1.698 213 E CB -0.233 29.529 29.700 0.105 0.000 1.496 213 E HN 0.282 nan 8.360 nan 0.000 0.474 214 C N 0.000 119.333 119.300 0.055 0.000 2.653 214 C HA 0.000 4.418 4.460 -0.070 0.000 0.325 214 C CA 0.000 59.040 59.018 0.037 0.000 1.963 214 C CB 0.000 27.759 27.740 0.032 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568