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 3pla_1_F DATA FIRST_RESID 5 DATA SEQUENCE ITVKQTNMEN IYECEFNDGS FRLCTRNLVP NFNVYGERLI KYEGVEYREW DATA SEQUENCE NAFRSKLAGA ILKGLKTNPI RKGTKVLYLG AASGTTISHV SDIIELNGKA DATA SEQUENCE YGVEFSPRVV RELLLVAQRR PNIFPLLADA RFPQSYKSVV ENVDVLYVDI DATA SEQUENCE AQPDQTDIAI YNAKFFLKVN GDMLLVIKAR SIDVTKDPKE IYKTEVEKLE DATA SEQUENCE NSNFETIQII NLDPYDKDHA IVLSKYK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.920 176.117 -0.328 0.000 1.063 5 I CA 0.000 61.140 61.300 -0.266 0.000 1.566 5 I CB 0.000 37.875 38.000 -0.208 0.000 1.214 6 T N 3.362 117.563 114.554 -0.588 0.000 3.193 6 T HA 0.505 4.855 4.350 -0.000 0.000 0.332 6 T C -1.120 173.033 174.700 -0.912 0.000 1.208 6 T CA -0.577 61.044 62.100 -0.798 0.000 1.080 6 T CB 2.345 70.963 68.868 -0.417 0.000 1.180 6 T HN 0.267 nan 8.240 nan 0.000 0.469 7 V N 3.876 123.045 119.914 -1.241 0.000 2.495 7 V HA 0.773 4.893 4.120 -0.000 0.000 0.298 7 V C -0.347 175.508 176.094 -0.398 0.000 1.031 7 V CA -0.847 60.989 62.300 -0.774 0.000 0.871 7 V CB 1.766 33.048 31.823 -0.901 0.000 0.988 7 V HN 0.946 nan 8.190 nan 0.000 0.432 8 K N 2.757 123.058 120.400 -0.165 0.000 2.527 8 K HA 0.671 4.991 4.320 -0.000 0.000 0.260 8 K C -0.867 175.837 176.600 0.173 0.000 0.937 8 K CA -1.021 55.291 56.287 0.041 0.000 0.826 8 K CB 2.255 34.767 32.500 0.018 0.000 1.359 8 K HN 0.430 nan 8.250 nan 0.000 0.434 9 Q N 1.238 121.168 119.800 0.216 0.000 2.469 9 Q HA 0.045 4.385 4.340 -0.000 0.000 0.279 9 Q C -0.344 175.639 176.000 -0.027 0.000 1.097 9 Q CA 0.995 56.812 55.803 0.023 0.000 0.951 9 Q CB 0.673 29.428 28.738 0.029 0.000 1.297 9 Q HN 0.789 nan 8.270 nan 0.000 0.465 10 T N -0.870 113.620 114.554 -0.106 0.000 2.841 10 T HA 0.354 4.704 4.350 -0.000 0.000 0.276 10 T C 0.719 175.390 174.700 -0.048 0.000 1.003 10 T CA -0.546 61.525 62.100 -0.048 0.000 0.995 10 T CB 0.613 69.459 68.868 -0.037 0.000 1.260 10 T HN 0.636 nan 8.240 nan 0.000 0.581 11 N N -0.076 118.609 118.700 -0.026 0.000 2.334 11 N HA -0.043 4.697 4.740 -0.000 0.000 0.187 11 N C 0.298 175.795 175.510 -0.021 0.000 1.016 11 N CA 1.087 54.126 53.050 -0.018 0.000 0.879 11 N CB -0.620 37.861 38.487 -0.010 0.000 0.965 11 N HN 0.583 nan 8.380 nan 0.000 0.438 12 M N 0.720 120.300 119.600 -0.033 0.000 2.336 12 M HA 0.176 4.656 4.480 -0.000 0.000 0.342 12 M C 0.164 176.426 176.300 -0.064 0.000 1.128 12 M CA -0.386 54.899 55.300 -0.024 0.000 1.016 12 M CB 2.339 34.942 32.600 0.006 0.000 1.665 12 M HN -0.129 nan 8.290 nan 0.000 0.445 13 E N 2.256 122.433 120.200 -0.038 0.000 2.442 13 E HA -0.074 4.276 4.350 -0.000 0.000 0.262 13 E C -0.025 176.524 176.600 -0.084 0.000 1.004 13 E CA 0.301 56.670 56.400 -0.052 0.000 0.928 13 E CB 0.235 29.934 29.700 -0.002 0.000 0.937 13 E HN 0.615 nan 8.360 nan 0.000 0.446 14 N N 1.228 119.842 118.700 -0.144 0.000 2.678 14 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 14 N C -0.932 174.478 175.510 -0.166 0.000 1.119 14 N CA 1.123 54.113 53.050 -0.099 0.000 0.718 14 N CB -0.902 37.639 38.487 0.090 0.000 1.060 14 N HN 0.395 nan 8.380 nan 0.000 0.552 15 I N 0.684 121.002 120.570 -0.419 0.000 2.447 15 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 15 I C -0.455 175.445 176.117 -0.363 0.000 1.023 15 I CA -0.676 60.534 61.300 -0.151 0.000 1.083 15 I CB 1.074 39.117 38.000 0.072 0.000 1.245 15 I HN -0.114 nan 8.210 nan 0.000 0.434 16 Y N 3.557 123.917 120.300 0.099 0.000 2.562 16 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 16 Y C -0.051 175.838 175.900 -0.018 0.000 1.025 16 Y CA -0.897 57.195 58.100 -0.013 0.000 1.082 16 Y CB 1.685 40.039 38.460 -0.175 0.000 1.264 16 Y HN 0.406 nan 8.280 nan 0.000 0.478 17 E N 0.671 120.931 120.200 0.101 0.000 2.207 17 E HA 0.538 4.888 4.350 -0.000 0.000 0.270 17 E C -1.497 175.022 176.600 -0.135 0.000 0.927 17 E CA -0.750 55.685 56.400 0.060 0.000 0.799 17 E CB 1.813 31.622 29.700 0.181 0.000 1.172 17 E HN 0.565 nan 8.360 nan 0.000 0.404 18 C N 2.365 121.524 119.300 -0.234 0.000 2.322 18 C HA 0.300 4.760 4.460 -0.000 0.000 0.324 18 C C 0.188 174.676 174.990 -0.837 0.000 1.284 18 C CA -0.804 57.870 59.018 -0.573 0.000 1.606 18 C CB 0.648 27.930 27.740 -0.763 0.000 2.251 18 C HN 0.626 nan 8.230 nan 0.000 0.502 19 E N 1.585 121.241 120.200 -0.906 0.000 2.338 19 E HA 0.379 4.729 4.350 -0.000 0.000 0.272 19 E C -1.020 175.189 176.600 -0.651 0.000 1.029 19 E CA 0.274 56.146 56.400 -0.880 0.000 0.872 19 E CB 0.872 30.226 29.700 -0.575 0.000 1.015 19 E HN 0.530 nan 8.360 nan 0.000 0.417 20 F N 1.669 121.432 119.950 -0.313 0.000 2.575 20 F HA 0.176 4.703 4.527 0.000 0.000 0.330 20 F C 1.834 177.575 175.800 -0.098 0.000 1.056 20 F CA -0.822 57.078 58.000 -0.166 0.000 0.964 20 F CB 1.046 39.977 39.000 -0.116 0.000 1.258 20 F HN 0.367 nan 8.300 nan 0.000 0.484 21 N N 0.968 119.801 118.700 0.221 0.000 2.242 21 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 21 N C 0.779 176.342 175.510 0.087 0.000 1.005 21 N CA 2.090 55.210 53.050 0.116 0.000 0.877 21 N CB -0.554 38.004 38.487 0.118 0.000 0.983 21 N HN 0.716 nan 8.380 nan 0.000 0.439 22 D N -2.180 118.284 120.400 0.106 0.000 2.423 22 D HA 0.197 4.837 4.640 -0.000 0.000 0.208 22 D C 0.995 177.344 176.300 0.083 0.000 1.068 22 D CA 0.569 54.611 54.000 0.070 0.000 0.860 22 D CB 0.176 41.000 40.800 0.040 0.000 0.992 22 D HN 0.195 nan 8.370 nan 0.000 0.504 23 G N 0.132 108.997 108.800 0.110 0.000 2.173 23 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.174 23 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.174 23 G C 0.052 175.072 174.900 0.200 0.000 1.025 23 G CA 0.012 45.190 45.100 0.130 0.000 0.706 23 G HN 0.797 nan 8.290 nan 0.000 0.499 24 S N -0.671 115.148 115.700 0.198 0.000 2.608 24 S HA 0.861 5.330 4.470 -0.000 0.000 0.291 24 S C -0.639 174.134 174.600 0.289 0.000 1.146 24 S CA -0.920 57.434 58.200 0.256 0.000 1.043 24 S CB 2.066 65.337 63.200 0.118 0.000 1.037 24 S HN 0.474 nan 8.310 nan 0.000 0.520 25 F N 0.866 120.923 119.950 0.178 0.000 2.403 25 F HA 0.562 5.089 4.527 -0.000 0.000 0.355 25 F C 0.662 176.561 175.800 0.165 0.000 1.119 25 F CA -0.536 57.559 58.000 0.158 0.000 1.007 25 F CB 1.754 40.799 39.000 0.075 0.000 1.194 25 F HN 0.496 nan 8.300 nan 0.000 0.443 26 R N 3.288 123.977 120.500 0.316 0.000 2.686 26 R HA 0.589 4.929 4.340 -0.000 0.000 0.286 26 R C -1.010 175.414 176.300 0.205 0.000 0.969 26 R CA -1.058 55.198 56.100 0.259 0.000 0.898 26 R CB 2.344 32.819 30.300 0.291 0.000 1.183 26 R HN 0.560 nan 8.270 nan 0.000 0.456 27 L N 2.469 123.785 121.223 0.154 0.000 2.467 27 L HA 0.253 4.593 4.340 -0.000 0.000 0.270 27 L C 0.089 177.135 176.870 0.293 0.000 1.205 27 L CA 0.093 55.041 54.840 0.180 0.000 0.828 27 L CB 0.432 42.532 42.059 0.067 0.000 1.101 27 L HN 0.801 nan 8.230 nan 0.000 0.479 28 C N -0.537 118.968 119.300 0.342 0.000 3.288 28 C HA 0.853 5.313 4.460 -0.000 0.000 0.318 28 C C -0.128 175.121 174.990 0.432 0.000 1.356 28 C CA -0.729 58.509 59.018 0.367 0.000 1.359 28 C CB 1.267 29.159 27.740 0.253 0.000 1.688 28 C HN 0.860 nan 8.230 nan 0.000 0.467 29 T N -1.370 113.414 114.554 0.384 0.000 2.916 29 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 29 T C -0.675 174.242 174.700 0.361 0.000 1.064 29 T CA -0.614 61.709 62.100 0.372 0.000 1.011 29 T CB 1.409 70.352 68.868 0.125 0.000 1.152 29 T HN 1.001 nan 8.240 nan 0.000 0.510 30 R N 1.461 122.165 120.500 0.340 0.000 2.296 30 R HA 0.154 4.494 4.340 -0.000 0.000 0.323 30 R C 0.220 176.489 176.300 -0.051 0.000 1.067 30 R CA -0.160 55.977 56.100 0.062 0.000 0.946 30 R CB -0.108 30.258 30.300 0.111 0.000 0.991 30 R HN 0.748 nan 8.270 nan 0.000 0.448 31 N N 4.231 122.846 118.700 -0.141 0.000 2.423 31 N HA -0.100 4.640 4.740 -0.000 0.000 0.275 31 N C 1.128 176.572 175.510 -0.109 0.000 1.283 31 N CA -0.327 52.653 53.050 -0.116 0.000 0.932 31 N CB 0.580 38.998 38.487 -0.115 0.000 1.185 31 N HN 0.535 nan 8.380 nan 0.000 0.483 32 L N 4.897 126.062 121.223 -0.096 0.000 2.141 32 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 32 L C 0.053 176.874 176.870 -0.082 0.000 1.094 32 L CA 1.131 55.918 54.840 -0.088 0.000 0.763 32 L CB 0.380 42.380 42.059 -0.097 0.000 0.908 32 L HN 0.367 nan 8.230 nan 0.000 0.437 33 V N 0.716 120.588 119.914 -0.072 0.000 2.276 33 V HA 0.356 4.476 4.120 -0.000 0.000 0.268 33 V C -2.314 173.807 176.094 0.044 0.000 1.032 33 V CA -1.702 60.576 62.300 -0.035 0.000 0.810 33 V CB 0.263 32.041 31.823 -0.075 0.000 1.060 33 V HN 0.057 nan 8.190 nan 0.000 0.446 34 P HA 0.220 nan 4.420 nan 0.000 0.266 34 P C 0.600 177.953 177.300 0.089 0.000 1.195 34 P CA 0.495 63.603 63.100 0.012 0.000 0.768 34 P CB 0.290 31.972 31.700 -0.030 0.000 0.838 35 N N -1.037 117.646 118.700 -0.030 0.000 2.984 35 N HA -0.177 4.563 4.740 -0.000 0.000 0.227 35 N C -0.720 174.504 175.510 -0.476 0.000 0.903 35 N CA 1.120 54.042 53.050 -0.213 0.000 0.995 35 N CB -1.692 36.652 38.487 -0.238 0.000 1.065 35 N HN 0.338 nan 8.380 nan 0.000 0.585 36 F N 1.707 121.606 119.950 -0.086 0.000 2.518 36 F HA 0.416 4.943 4.527 -0.000 0.000 0.323 36 F C 0.293 176.021 175.800 -0.120 0.000 1.129 36 F CA -1.030 56.915 58.000 -0.093 0.000 0.920 36 F CB 1.337 40.284 39.000 -0.089 0.000 1.160 36 F HN -0.077 nan 8.300 nan 0.000 0.440 37 N N 2.266 120.973 118.700 0.011 0.000 2.361 37 N HA 0.376 5.116 4.740 -0.000 0.000 0.302 37 N C 0.252 175.714 175.510 -0.079 0.000 1.074 37 N CA -0.678 52.313 53.050 -0.098 0.000 0.850 37 N CB 1.958 40.352 38.487 -0.156 0.000 1.228 37 N HN 0.477 nan 8.380 nan 0.000 0.491 38 V N 0.092 119.917 119.914 -0.148 0.000 2.331 38 V HA 0.108 4.228 4.120 -0.000 0.000 0.242 38 V C 1.111 177.246 176.094 0.068 0.000 1.034 38 V CA 0.887 63.167 62.300 -0.035 0.000 1.027 38 V CB -1.191 30.626 31.823 -0.010 0.000 0.667 38 V HN 0.671 nan 8.190 nan 0.000 0.457 39 Y N 0.748 121.054 120.300 0.011 0.000 2.865 39 Y HA 0.816 5.366 4.550 -0.000 0.000 0.404 39 Y C 2.014 177.936 175.900 0.037 0.000 1.281 39 Y CA -0.266 57.855 58.100 0.034 0.000 1.502 39 Y CB -0.288 38.209 38.460 0.061 0.000 1.563 39 Y HN 0.005 nan 8.280 nan 0.000 0.763 40 G N 0.091 108.995 108.800 0.173 0.000 3.088 40 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 40 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 40 G C 0.093 174.965 174.900 -0.046 0.000 1.173 40 G CA -0.132 44.999 45.100 0.051 0.000 0.779 40 G HN 0.593 nan 8.290 nan 0.000 0.540 41 E N 0.831 120.872 120.200 -0.265 0.000 2.459 41 E HA -0.010 4.340 4.350 -0.000 0.000 0.264 41 E C -0.356 176.192 176.600 -0.088 0.000 1.055 41 E CA -0.193 56.089 56.400 -0.198 0.000 0.957 41 E CB 0.863 30.290 29.700 -0.455 0.000 0.952 41 E HN -0.050 nan 8.360 nan 0.000 0.448 42 R N 2.200 122.704 120.500 0.006 0.000 2.389 42 R HA 0.229 4.569 4.340 -0.000 0.000 0.295 42 R C -0.324 176.000 176.300 0.040 0.000 1.075 42 R CA -0.351 55.770 56.100 0.034 0.000 1.005 42 R CB 0.144 30.494 30.300 0.083 0.000 0.987 42 R HN 0.507 nan 8.270 nan 0.000 0.452 43 L N 6.224 127.457 121.223 0.017 0.000 2.307 43 L HA 0.500 4.840 4.340 -0.000 0.000 0.282 43 L C 0.349 177.255 176.870 0.059 0.000 1.051 43 L CA -0.547 54.304 54.840 0.019 0.000 0.804 43 L CB 1.112 43.151 42.059 -0.033 0.000 1.197 43 L HN 0.499 nan 8.230 nan 0.000 0.431 44 I N -0.124 120.502 120.570 0.093 0.000 2.478 44 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 44 I C -0.855 175.347 176.117 0.142 0.000 1.042 44 I CA -0.867 60.503 61.300 0.116 0.000 1.067 44 I CB 1.697 39.771 38.000 0.122 0.000 1.233 44 I HN 0.526 nan 8.210 nan 0.000 0.431 45 K N 5.133 125.594 120.400 0.101 0.000 2.227 45 K HA 0.417 4.737 4.320 -0.000 0.000 0.280 45 K C -1.744 174.967 176.600 0.185 0.000 1.041 45 K CA -0.593 55.753 56.287 0.098 0.000 0.905 45 K CB 1.775 34.291 32.500 0.026 0.000 1.068 45 K HN 0.647 nan 8.250 nan 0.000 0.470 46 Y N 1.244 121.587 120.300 0.072 0.000 2.396 46 Y HA 0.060 4.610 4.550 -0.000 0.000 0.332 46 Y C -0.565 175.362 175.900 0.046 0.000 1.034 46 Y CA -0.618 57.508 58.100 0.043 0.000 1.057 46 Y CB 1.195 39.662 38.460 0.011 0.000 1.220 46 Y HN 0.847 nan 8.280 nan 0.000 0.440 47 E N 4.260 124.120 120.200 -0.567 0.000 2.269 47 E HA -0.248 4.102 4.350 -0.000 0.000 0.223 47 E C 0.968 177.458 176.600 -0.183 0.000 1.244 47 E CA 1.085 57.237 56.400 -0.415 0.000 0.713 47 E CB -1.190 28.208 29.700 -0.502 0.000 1.178 47 E HN 1.276 nan 8.360 nan 0.000 0.370 48 G N -1.090 107.634 108.800 -0.127 0.000 2.203 48 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 48 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 48 G C 0.148 174.989 174.900 -0.099 0.000 1.012 48 G CA 0.439 45.484 45.100 -0.091 0.000 0.749 48 G HN 0.386 nan 8.290 nan 0.000 0.512 49 V N -0.336 119.514 119.914 -0.106 0.000 2.656 49 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 49 V C 0.102 175.992 176.094 -0.340 0.000 1.051 49 V CA -0.903 61.259 62.300 -0.231 0.000 0.893 49 V CB 2.059 33.719 31.823 -0.272 0.000 0.999 49 V HN 0.397 nan 8.190 nan 0.000 0.426 50 E N 2.875 122.828 120.200 -0.412 0.000 2.191 50 E HA 0.552 4.902 4.350 -0.000 0.000 0.278 50 E C -1.845 174.447 176.600 -0.513 0.000 0.972 50 E CA -0.426 55.785 56.400 -0.315 0.000 0.804 50 E CB 1.239 30.842 29.700 -0.161 0.000 1.110 50 E HN 0.611 nan 8.360 nan 0.000 0.394 51 Y N 1.771 122.036 120.300 -0.058 0.000 2.485 51 Y HA 0.433 4.983 4.550 -0.000 0.000 0.345 51 Y C -0.001 175.900 175.900 0.001 0.000 0.998 51 Y CA -1.035 57.037 58.100 -0.047 0.000 1.059 51 Y CB 1.723 40.136 38.460 -0.079 0.000 1.234 51 Y HN 0.322 nan 8.280 nan 0.000 0.461 52 R N 1.657 122.266 120.500 0.182 0.000 2.229 52 R HA 0.181 4.521 4.340 -0.000 0.000 0.332 52 R C -0.474 175.982 176.300 0.260 0.000 0.989 52 R CA -0.720 55.461 56.100 0.134 0.000 0.842 52 R CB 1.138 31.447 30.300 0.016 0.000 1.119 52 R HN 0.684 nan 8.270 nan 0.000 0.456 53 E N 2.653 122.991 120.200 0.231 0.000 2.465 53 E HA -0.125 4.225 4.350 -0.000 0.000 0.260 53 E C -0.849 175.992 176.600 0.402 0.000 0.980 53 E CA 0.163 56.738 56.400 0.292 0.000 0.927 53 E CB 0.568 30.413 29.700 0.242 0.000 0.934 53 E HN 0.409 nan 8.360 nan 0.000 0.459 54 W N 6.829 128.200 121.300 0.119 0.000 2.296 54 W HA 0.203 4.864 4.660 0.000 0.000 0.333 54 W C -0.459 176.052 176.519 -0.014 0.000 0.931 54 W CA -1.464 55.822 57.345 -0.097 0.000 1.538 54 W CB -0.355 28.913 29.460 -0.321 0.000 1.417 54 W HN 0.413 nan 8.180 nan 0.000 0.380 55 N N 2.895 121.836 118.700 0.402 0.000 2.434 55 N HA 0.059 4.799 4.740 -0.000 0.000 0.268 55 N C 1.053 176.568 175.510 0.008 0.000 1.256 55 N CA 0.854 54.043 53.050 0.232 0.000 0.914 55 N CB 1.438 40.121 38.487 0.326 0.000 1.088 55 N HN 0.405 nan 8.380 nan 0.000 0.478 56 A N 4.189 126.882 122.820 -0.211 0.000 2.015 56 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 56 A C 1.560 178.855 177.584 -0.482 0.000 1.163 56 A CA 0.810 52.478 52.037 -0.615 0.000 0.646 56 A CB -0.591 17.693 19.000 -1.193 0.000 0.806 56 A HN 0.712 nan 8.150 nan 0.000 0.448 57 F N -0.197 119.672 119.950 -0.135 0.000 2.451 57 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 57 F C 2.554 178.337 175.800 -0.029 0.000 1.101 57 F CA 1.206 59.208 58.000 0.003 0.000 1.436 57 F CB -0.000 39.036 39.000 0.061 0.000 1.074 57 F HN 0.144 nan 8.300 nan 0.000 0.553 58 R N -1.472 119.080 120.500 0.088 0.000 2.142 58 R HA 0.142 4.482 4.340 -0.000 0.000 0.204 58 R C 0.765 177.063 176.300 -0.004 0.000 1.059 58 R CA 0.437 56.539 56.100 0.002 0.000 1.055 58 R CB -0.074 30.153 30.300 -0.122 0.000 0.976 58 R HN -0.003 nan 8.270 nan 0.000 0.483 59 S N 0.766 116.470 115.700 0.006 0.000 2.429 59 S HA 0.207 4.677 4.470 -0.000 0.000 0.302 59 S C 0.369 174.946 174.600 -0.038 0.000 1.115 59 S CA -0.514 57.743 58.200 0.095 0.000 1.095 59 S CB 1.326 64.757 63.200 0.386 0.000 0.987 59 S HN -0.025 nan 8.310 nan 0.000 0.474 60 K N 3.903 124.338 120.400 0.057 0.000 2.148 60 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 60 K C 1.724 178.321 176.600 -0.004 0.000 1.050 60 K CA 0.920 57.215 56.287 0.013 0.000 0.942 60 K CB -0.202 32.346 32.500 0.079 0.000 0.724 60 K HN 0.590 nan 8.250 nan 0.000 0.446 61 L N 0.095 121.380 121.223 0.103 0.000 2.017 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 61 L C 2.162 178.802 176.870 -0.383 0.000 1.073 61 L CA 1.596 56.462 54.840 0.044 0.000 0.745 61 L CB -0.519 41.696 42.059 0.259 0.000 0.894 61 L HN 0.257 nan 8.230 nan 0.000 0.432 62 A N -0.163 122.145 122.820 -0.854 0.000 1.940 62 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 62 A C 2.275 179.380 177.584 -0.799 0.000 1.176 62 A CA 1.710 52.921 52.037 -1.376 0.000 0.631 62 A CB -1.240 16.651 19.000 -1.849 0.000 0.814 62 A HN 0.529 nan 8.150 nan 0.000 0.446 63 G N -0.420 108.010 108.800 -0.615 0.000 2.459 63 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 63 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 63 G C 1.799 176.548 174.900 -0.252 0.000 1.183 63 G CA 1.651 46.439 45.100 -0.519 0.000 0.776 63 G HN 0.868 nan 8.290 nan 0.000 0.552 64 A N 0.560 123.273 122.820 -0.178 0.000 1.940 64 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 64 A C 2.424 179.941 177.584 -0.111 0.000 1.176 64 A CA 1.441 53.419 52.037 -0.098 0.000 0.631 64 A CB -0.369 18.602 19.000 -0.049 0.000 0.814 64 A HN 0.407 nan 8.150 nan 0.000 0.446 65 I N -0.468 119.990 120.570 -0.186 0.000 2.142 65 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 65 I C 2.140 178.172 176.117 -0.142 0.000 1.078 65 I CA 1.225 62.423 61.300 -0.170 0.000 1.343 65 I CB -0.272 37.574 38.000 -0.256 0.000 1.046 65 I HN 0.254 nan 8.210 nan 0.000 0.405 66 L N 0.359 121.467 121.223 -0.193 0.000 2.549 66 L HA -0.104 4.236 4.340 -0.000 0.000 0.229 66 L C 1.691 178.563 176.870 0.004 0.000 1.158 66 L CA 0.706 55.483 54.840 -0.105 0.000 0.842 66 L CB -0.308 41.642 42.059 -0.182 0.000 0.952 66 L HN 0.173 nan 8.230 nan 0.000 0.452 67 K N 0.303 120.699 120.400 -0.007 0.000 2.397 67 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 67 K C 0.641 177.228 176.600 -0.022 0.000 1.022 67 K CA 0.443 56.733 56.287 0.005 0.000 1.141 67 K CB 0.712 33.219 32.500 0.011 0.000 0.857 67 K HN 0.217 nan 8.250 nan 0.000 0.514 68 G N 2.390 111.170 108.800 -0.033 0.000 2.545 68 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.279 68 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.279 68 G C -0.451 174.432 174.900 -0.027 0.000 1.131 68 G CA -0.299 44.782 45.100 -0.030 0.000 1.100 68 G HN 0.256 nan 8.290 nan 0.000 0.525 69 L N 0.830 122.034 121.223 -0.031 0.000 2.407 69 L HA 0.475 4.815 4.340 -0.000 0.000 0.282 69 L C 1.703 178.568 176.870 -0.008 0.000 1.110 69 L CA 0.228 55.057 54.840 -0.018 0.000 0.863 69 L CB 0.086 42.135 42.059 -0.016 0.000 1.207 69 L HN 0.373 nan 8.230 nan 0.000 0.454 70 K N 2.038 122.436 120.400 -0.003 0.000 2.005 70 K HA -0.201 4.119 4.320 -0.000 0.000 0.229 70 K C 0.191 176.795 176.600 0.007 0.000 1.050 70 K CA 2.431 58.719 56.287 0.001 0.000 0.994 70 K CB -0.293 32.211 32.500 0.006 0.000 0.736 70 K HN 0.849 nan 8.250 nan 0.000 0.448 71 T N -0.943 113.621 114.554 0.017 0.000 2.879 71 T HA 0.246 4.596 4.350 -0.000 0.000 0.290 71 T C -0.843 173.879 174.700 0.037 0.000 0.993 71 T CA -1.115 61.000 62.100 0.024 0.000 0.975 71 T CB 1.611 70.495 68.868 0.026 0.000 0.981 71 T HN 0.018 nan 8.240 nan 0.000 0.439 72 N N 4.178 122.903 118.700 0.042 0.000 2.408 72 N HA 0.318 5.058 4.740 -0.000 0.000 0.257 72 N C -1.424 174.127 175.510 0.069 0.000 1.064 72 N CA -2.328 50.760 53.050 0.062 0.000 0.952 72 N CB 1.355 39.884 38.487 0.070 0.000 1.093 72 N HN 0.417 nan 8.380 nan 0.000 0.490 73 P HA 0.095 nan 4.420 nan 0.000 0.245 73 P C -0.093 177.261 177.300 0.090 0.000 1.212 73 P CA 0.519 63.670 63.100 0.084 0.000 0.774 73 P CB 0.294 32.052 31.700 0.096 0.000 0.999 74 I N 1.717 122.344 120.570 0.094 0.000 2.312 74 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 74 I C 1.054 177.216 176.117 0.074 0.000 1.008 74 I CA -0.631 60.722 61.300 0.089 0.000 1.226 74 I CB 0.828 38.885 38.000 0.094 0.000 1.371 74 I HN -0.039 nan 8.210 nan 0.000 0.468 75 R N 4.021 124.559 120.500 0.062 0.000 3.015 75 R HA 0.509 4.849 4.340 -0.000 0.000 0.258 75 R C -0.915 175.412 176.300 0.045 0.000 1.172 75 R CA -1.219 54.911 56.100 0.049 0.000 1.003 75 R CB 0.769 31.095 30.300 0.044 0.000 1.326 75 R HN 0.137 nan 8.270 nan 0.000 0.449 76 K N 0.319 120.742 120.400 0.039 0.000 2.453 76 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 76 K C 0.399 177.023 176.600 0.040 0.000 1.045 76 K CA 1.772 58.082 56.287 0.038 0.000 1.059 76 K CB 0.248 32.770 32.500 0.037 0.000 0.901 76 K HN 0.830 nan 8.250 nan 0.000 0.475 77 G N 2.785 111.609 108.800 0.038 0.000 2.160 77 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 77 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 77 G C 0.090 175.022 174.900 0.053 0.000 1.008 77 G CA 0.395 45.520 45.100 0.043 0.000 0.724 77 G HN 0.601 nan 8.290 nan 0.000 0.514 78 T N 0.340 114.929 114.554 0.058 0.000 2.910 78 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 78 T C 0.440 175.192 174.700 0.087 0.000 1.015 78 T CA -0.055 62.089 62.100 0.073 0.000 1.094 78 T CB 1.514 70.428 68.868 0.077 0.000 0.968 78 T HN 0.318 nan 8.240 nan 0.000 0.521 79 K N 2.251 122.716 120.400 0.108 0.000 2.263 79 K HA 0.520 4.840 4.320 -0.000 0.000 0.272 79 K C -0.386 176.317 176.600 0.172 0.000 1.033 79 K CA -0.688 55.685 56.287 0.143 0.000 0.884 79 K CB 1.030 33.626 32.500 0.159 0.000 1.107 79 K HN 0.491 nan 8.250 nan 0.000 0.460 80 V N 1.368 121.395 119.914 0.189 0.000 2.555 80 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 80 V C -0.563 175.703 176.094 0.287 0.000 1.038 80 V CA -1.094 61.334 62.300 0.213 0.000 0.887 80 V CB 1.620 33.556 31.823 0.188 0.000 0.991 80 V HN 0.678 nan 8.190 nan 0.000 0.434 81 L N 5.040 126.421 121.223 0.263 0.000 2.265 81 L HA 0.498 4.838 4.340 -0.000 0.000 0.289 81 L C -1.373 175.657 176.870 0.268 0.000 1.033 81 L CA -0.693 54.302 54.840 0.259 0.000 0.814 81 L CB 1.113 43.282 42.059 0.183 0.000 1.203 81 L HN 0.943 nan 8.230 nan 0.000 0.423 82 Y N 6.124 126.524 120.300 0.167 0.000 2.593 82 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 82 Y C -0.409 175.571 175.900 0.133 0.000 0.986 82 Y CA -0.799 57.414 58.100 0.188 0.000 1.262 82 Y CB 0.689 39.235 38.460 0.143 0.000 1.098 82 Y HN 0.443 nan 8.280 nan 0.000 0.506 83 L N 5.976 127.335 121.223 0.227 0.000 2.315 83 L HA 0.411 4.751 4.340 -0.000 0.000 0.283 83 L C 0.810 177.821 176.870 0.234 0.000 1.089 83 L CA -0.078 54.864 54.840 0.169 0.000 0.833 83 L CB 0.661 42.762 42.059 0.070 0.000 1.170 83 L HN 0.989 nan 8.230 nan 0.000 0.442 84 G N 2.522 111.472 108.800 0.249 0.000 2.467 84 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.242 84 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.242 84 G C 0.656 175.778 174.900 0.371 0.000 1.127 84 G CA -0.042 45.208 45.100 0.250 0.000 0.924 84 G HN 0.861 nan 8.290 nan 0.000 0.499 85 A N -0.448 122.515 122.820 0.238 0.000 2.066 85 A HA 0.656 4.976 4.320 -0.000 0.000 0.218 85 A C 2.395 179.962 177.584 -0.028 0.000 1.157 85 A CA 2.131 54.136 52.037 -0.053 0.000 0.670 85 A CB -0.387 18.503 19.000 -0.184 0.000 0.804 85 A HN 2.829 nan 8.150 nan 0.000 0.453 86 A N -1.453 121.406 122.820 0.066 0.000 5.585 86 A HA -0.281 4.039 4.320 -0.000 0.000 0.295 86 A C 1.632 179.228 177.584 0.020 0.000 1.985 86 A CA 1.673 53.749 52.037 0.066 0.000 0.716 86 A CB -1.927 17.128 19.000 0.091 0.000 1.237 86 A HN 0.997 nan 8.150 nan 0.000 0.371 87 S N 0.292 116.004 115.700 0.020 0.000 2.515 87 S HA 0.380 4.850 4.470 -0.000 0.000 0.231 87 S C 1.846 176.439 174.600 -0.011 0.000 0.987 87 S CA 1.652 59.857 58.200 0.009 0.000 0.936 87 S CB 0.089 63.303 63.200 0.024 0.000 0.766 87 S HN 2.595 nan 8.310 nan 0.000 0.528 88 G N 0.603 109.378 108.800 -0.042 0.000 2.163 88 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 88 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 88 G C 0.720 175.601 174.900 -0.033 0.000 0.991 88 G CA 0.430 45.480 45.100 -0.083 0.000 0.653 88 G HN 0.402 nan 8.290 nan 0.000 0.518 89 T N 0.946 115.510 114.554 0.017 0.000 2.545 89 T HA -0.133 4.217 4.350 -0.000 0.000 0.261 89 T C 2.521 177.314 174.700 0.155 0.000 1.097 89 T CA 2.497 64.639 62.100 0.069 0.000 1.189 89 T CB -0.599 68.215 68.868 -0.089 0.000 0.863 89 T HN 0.395 nan 8.240 nan 0.000 0.405 90 T N 1.837 116.487 114.554 0.160 0.000 2.777 90 T HA 0.080 4.429 4.350 -0.000 0.000 0.266 90 T C 1.997 176.749 174.700 0.088 0.000 1.040 90 T CA 0.753 63.012 62.100 0.265 0.000 1.141 90 T CB -0.454 68.639 68.868 0.376 0.000 0.868 90 T HN 0.247 nan 8.240 nan 0.000 0.444 91 I N 1.824 122.288 120.570 -0.176 0.000 2.335 91 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 91 I C 2.514 178.512 176.117 -0.197 0.000 1.129 91 I CA 1.376 62.470 61.300 -0.342 0.000 1.402 91 I CB -0.135 37.444 38.000 -0.702 0.000 1.069 91 I HN 0.321 nan 8.210 nan 0.000 0.424 92 S N -0.709 114.884 115.700 -0.178 0.000 2.402 92 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 92 S C 2.000 176.403 174.600 -0.328 0.000 1.021 92 S CA 0.925 58.984 58.200 -0.234 0.000 0.974 92 S CB -0.636 62.424 63.200 -0.234 0.000 0.800 92 S HN 0.537 nan 8.310 nan 0.000 0.484 93 H N 0.933 119.845 119.070 -0.264 0.000 2.436 93 H HA 0.102 4.658 4.556 -0.000 0.000 0.294 93 H C 2.521 177.601 175.328 -0.414 0.000 1.048 93 H CA 1.569 57.302 56.048 -0.526 0.000 1.353 93 H CB -0.176 28.911 29.762 -1.126 0.000 1.414 93 H HN 0.524 nan 8.280 nan 0.000 0.536 94 V N -1.006 118.831 119.914 -0.127 0.000 2.871 94 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 94 V C 2.407 178.461 176.094 -0.068 0.000 1.082 94 V CA 1.756 64.017 62.300 -0.066 0.000 1.105 94 V CB -0.096 31.730 31.823 0.005 0.000 0.713 94 V HN 0.200 nan 8.190 nan 0.000 0.473 95 S N 0.520 116.155 115.700 -0.109 0.000 2.368 95 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 95 S C 1.729 176.269 174.600 -0.100 0.000 1.029 95 S CA 1.810 59.943 58.200 -0.111 0.000 0.988 95 S CB -0.596 62.513 63.200 -0.151 0.000 0.838 95 S HN 0.735 nan 8.310 nan 0.000 0.462 96 D N 1.207 121.531 120.400 -0.127 0.000 2.123 96 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 96 D C 1.818 178.100 176.300 -0.031 0.000 0.992 96 D CA 1.158 55.105 54.000 -0.088 0.000 0.833 96 D CB -0.355 40.380 40.800 -0.108 0.000 0.954 96 D HN 0.470 nan 8.370 nan 0.000 0.455 97 I N 0.108 120.654 120.570 -0.040 0.000 2.286 97 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 97 I C 2.275 178.402 176.117 0.017 0.000 1.104 97 I CA 0.604 61.907 61.300 0.005 0.000 1.397 97 I CB 0.053 38.055 38.000 0.004 0.000 1.072 97 I HN -0.068 nan 8.210 nan 0.000 0.417 98 I N -0.180 120.392 120.570 0.003 0.000 2.617 98 I HA -0.108 4.062 4.170 -0.000 0.000 0.256 98 I C 0.572 176.695 176.117 0.010 0.000 1.167 98 I CA 0.509 61.818 61.300 0.014 0.000 1.469 98 I CB 0.025 38.033 38.000 0.015 0.000 1.098 98 I HN 0.247 nan 8.210 nan 0.000 0.436 99 E N -1.401 118.795 120.200 -0.006 0.000 9.124 99 E HA -0.280 4.070 4.350 -0.000 0.000 0.465 99 E C 0.695 177.288 176.600 -0.013 0.000 1.360 99 E CA 0.304 56.699 56.400 -0.010 0.000 2.361 99 E CB -0.574 29.131 29.700 0.007 0.000 1.026 99 E HN 0.137 nan 8.360 nan 0.000 0.374 100 L N 1.027 122.238 121.223 -0.020 0.000 2.137 100 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 100 L C 1.927 178.800 176.870 0.005 0.000 1.085 100 L CA 2.469 57.297 54.840 -0.020 0.000 0.760 100 L CB -0.665 41.380 42.059 -0.023 0.000 0.893 100 L HN 0.437 nan 8.230 nan 0.000 0.434 101 N N -0.110 118.598 118.700 0.014 0.000 2.043 101 N HA -0.092 4.648 4.740 -0.000 0.000 0.193 101 N C 1.149 176.683 175.510 0.040 0.000 1.037 101 N CA 1.246 54.312 53.050 0.028 0.000 0.851 101 N CB -0.615 37.889 38.487 0.028 0.000 1.027 101 N HN 0.367 nan 8.380 nan 0.000 0.422 102 G N -0.519 108.303 108.800 0.037 0.000 2.580 102 G HA2 0.513 4.473 3.960 -0.000 0.000 0.278 102 G HA3 0.513 4.473 3.960 -0.000 0.000 0.278 102 G C -0.615 174.316 174.900 0.053 0.000 1.212 102 G CA -0.260 44.869 45.100 0.048 0.000 0.939 102 G HN 0.034 nan 8.290 nan 0.000 0.513 103 K N -1.020 119.413 120.400 0.055 0.000 2.468 103 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 103 K C -0.693 175.887 176.600 -0.032 0.000 0.932 103 K CA -0.295 56.013 56.287 0.035 0.000 0.794 103 K CB 2.387 34.869 32.500 -0.029 0.000 1.241 103 K HN 0.698 nan 8.250 nan 0.000 0.428 104 A N 2.673 125.459 122.820 -0.057 0.000 2.318 104 A HA 0.585 4.905 4.320 -0.000 0.000 0.317 104 A C -1.529 176.014 177.584 -0.069 0.000 1.159 104 A CA -0.535 51.492 52.037 -0.017 0.000 0.799 104 A CB 0.318 19.324 19.000 0.011 0.000 1.194 104 A HN 0.687 nan 8.150 nan 0.000 0.479 105 Y N 1.575 121.979 120.300 0.172 0.000 2.491 105 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 105 Y C 1.146 177.089 175.900 0.072 0.000 0.969 105 Y CA -0.229 57.940 58.100 0.116 0.000 1.241 105 Y CB 1.794 40.251 38.460 -0.006 0.000 1.105 105 Y HN 0.767 nan 8.280 nan 0.000 0.503 106 G N 3.164 112.050 108.800 0.143 0.000 2.393 106 G HA2 0.439 4.399 3.960 -0.000 0.000 0.311 106 G HA3 0.439 4.399 3.960 -0.000 0.000 0.311 106 G C -0.770 174.139 174.900 0.015 0.000 1.067 106 G CA -0.337 44.798 45.100 0.059 0.000 1.000 106 G HN 0.419 nan 8.290 nan 0.000 0.422 107 V N 2.586 122.496 119.914 -0.007 0.000 2.465 107 V HA 0.568 4.688 4.120 -0.000 0.000 0.279 107 V C -0.107 175.991 176.094 0.007 0.000 1.045 107 V CA -0.315 61.910 62.300 -0.126 0.000 0.938 107 V CB 1.402 33.008 31.823 -0.362 0.000 0.986 107 V HN 0.847 nan 8.190 nan 0.000 0.467 108 E N 3.425 123.649 120.200 0.040 0.000 2.397 108 E HA 0.273 4.623 4.350 -0.000 0.000 0.293 108 E C -0.551 176.188 176.600 0.232 0.000 0.930 108 E CA -0.586 55.899 56.400 0.141 0.000 0.793 108 E CB 1.235 30.996 29.700 0.101 0.000 1.259 108 E HN 0.472 nan 8.360 nan 0.000 0.406 109 F N 2.239 122.210 119.950 0.036 0.000 2.678 109 F HA 0.492 5.019 4.527 -0.000 0.000 0.305 109 F C 0.372 176.199 175.800 0.045 0.000 1.090 109 F CA -0.544 57.486 58.000 0.049 0.000 1.272 109 F CB 0.934 39.978 39.000 0.074 0.000 1.060 109 F HN 0.300 nan 8.300 nan 0.000 0.576 110 S N 2.662 118.338 115.700 -0.040 0.000 2.404 110 S HA 0.325 4.795 4.470 -0.000 0.000 0.309 110 S C -1.571 172.985 174.600 -0.073 0.000 1.076 110 S CA -1.445 56.643 58.200 -0.187 0.000 1.095 110 S CB 0.858 64.014 63.200 -0.074 0.000 0.972 110 S HN -0.001 nan 8.310 nan 0.000 0.484 111 P HA -0.078 nan 4.420 nan 0.000 0.216 111 P C 1.563 178.845 177.300 -0.030 0.000 1.150 111 P CA 0.458 63.531 63.100 -0.045 0.000 0.837 111 P CB 0.151 31.820 31.700 -0.052 0.000 0.786 112 R N -0.172 120.306 120.500 -0.038 0.000 2.249 112 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 112 R C 1.637 177.933 176.300 -0.007 0.000 1.121 112 R CA 1.036 57.124 56.100 -0.021 0.000 0.997 112 R CB -1.317 28.969 30.300 -0.023 0.000 0.867 112 R HN 0.132 nan 8.270 nan 0.000 0.465 113 V N -1.600 118.313 119.914 -0.002 0.000 3.219 113 V HA -0.016 4.104 4.120 -0.000 0.000 0.240 113 V C 1.922 178.021 176.094 0.010 0.000 1.222 113 V CA 0.541 62.848 62.300 0.012 0.000 1.181 113 V CB 0.464 32.304 31.823 0.029 0.000 0.941 113 V HN -0.055 nan 8.190 nan 0.000 0.471 114 V N 0.836 120.755 119.914 0.010 0.000 2.568 114 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 114 V C 2.450 178.542 176.094 -0.004 0.000 1.072 114 V CA 2.423 64.726 62.300 0.005 0.000 1.084 114 V CB -0.999 30.831 31.823 0.012 0.000 0.676 114 V HN 0.511 nan 8.190 nan 0.000 0.469 115 R N 0.456 120.954 120.500 -0.005 0.000 2.113 115 R HA -0.256 4.084 4.340 -0.000 0.000 0.244 115 R C 2.216 178.511 176.300 -0.009 0.000 1.142 115 R CA 2.360 58.456 56.100 -0.007 0.000 0.953 115 R CB -0.158 30.139 30.300 -0.005 0.000 0.860 115 R HN 0.576 nan 8.270 nan 0.000 0.438 116 E N -0.414 119.783 120.200 -0.004 0.000 2.318 116 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 116 E C 1.605 178.197 176.600 -0.014 0.000 0.998 116 E CA 0.296 56.694 56.400 -0.004 0.000 0.859 116 E CB 0.097 29.802 29.700 0.009 0.000 0.812 116 E HN 0.199 nan 8.360 nan 0.000 0.492 117 L N 0.675 121.886 121.223 -0.020 0.000 2.056 117 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 117 L C 1.848 178.686 176.870 -0.053 0.000 1.078 117 L CA 1.417 56.233 54.840 -0.040 0.000 0.749 117 L CB -0.295 41.740 42.059 -0.039 0.000 0.901 117 L HN 0.198 nan 8.230 nan 0.000 0.433 118 L N -1.062 120.136 121.223 -0.041 0.000 1.997 118 L HA -0.331 4.009 4.340 -0.000 0.000 0.216 118 L C 2.588 179.421 176.870 -0.063 0.000 1.074 118 L CA 1.999 56.810 54.840 -0.048 0.000 0.763 118 L CB -0.456 41.583 42.059 -0.033 0.000 0.890 118 L HN 0.359 nan 8.230 nan 0.000 0.434 119 L N -1.245 119.947 121.223 -0.052 0.000 2.042 119 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 119 L C 2.433 179.254 176.870 -0.081 0.000 1.076 119 L CA 1.189 55.993 54.840 -0.059 0.000 0.749 119 L CB -0.458 41.580 42.059 -0.036 0.000 0.893 119 L HN 0.123 nan 8.230 nan 0.000 0.432 120 V N -0.213 119.656 119.914 -0.076 0.000 2.343 120 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 120 V C 2.587 178.601 176.094 -0.134 0.000 1.051 120 V CA 1.876 64.117 62.300 -0.098 0.000 1.036 120 V CB -0.935 30.835 31.823 -0.087 0.000 0.654 120 V HN 0.504 nan 8.190 nan 0.000 0.451 121 A N -1.349 121.391 122.820 -0.134 0.000 2.119 121 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 121 A C 2.168 179.645 177.584 -0.178 0.000 1.152 121 A CA 1.094 53.030 52.037 -0.170 0.000 0.708 121 A CB -0.311 18.597 19.000 -0.154 0.000 0.805 121 A HN 0.609 nan 8.150 nan 0.000 0.460 122 Q N -0.649 119.063 119.800 -0.146 0.000 2.016 122 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 122 Q C 2.041 177.937 176.000 -0.173 0.000 0.978 122 Q CA 0.952 56.668 55.803 -0.145 0.000 0.833 122 Q CB -0.135 28.530 28.738 -0.121 0.000 0.895 122 Q HN 0.374 nan 8.270 nan 0.000 0.427 123 R N 0.592 120.979 120.500 -0.189 0.000 2.241 123 R HA 0.010 4.350 4.340 -0.000 0.000 0.224 123 R C 0.152 176.329 176.300 -0.205 0.000 1.101 123 R CA 0.727 56.693 56.100 -0.223 0.000 0.995 123 R CB 0.077 30.222 30.300 -0.259 0.000 0.870 123 R HN 0.150 nan 8.270 nan 0.000 0.463 124 R N 0.036 120.412 120.500 -0.206 0.000 2.412 124 R HA 0.217 4.557 4.340 -0.000 0.000 0.304 124 R C -2.006 174.128 176.300 -0.276 0.000 1.066 124 R CA -1.642 54.329 56.100 -0.216 0.000 0.923 124 R CB 1.623 31.798 30.300 -0.208 0.000 1.156 124 R HN -0.149 nan 8.270 nan 0.000 0.513 125 P HA -0.106 nan 4.420 nan 0.000 0.222 125 P C 0.346 177.372 177.300 -0.456 0.000 1.147 125 P CA 1.099 64.007 63.100 -0.319 0.000 0.790 125 P CB 0.257 31.846 31.700 -0.185 0.000 0.780 126 N N -0.617 117.885 118.700 -0.329 0.000 2.149 126 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 126 N C 0.325 175.566 175.510 -0.448 0.000 1.019 126 N CA 0.583 53.467 53.050 -0.278 0.000 0.857 126 N CB -0.254 38.128 38.487 -0.175 0.000 0.997 126 N HN 0.162 nan 8.380 nan 0.000 0.426 127 I N 0.631 120.871 120.570 -0.551 0.000 2.336 127 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 127 I C -1.117 174.625 176.117 -0.625 0.000 0.991 127 I CA -0.483 60.558 61.300 -0.432 0.000 1.227 127 I CB 1.040 38.878 38.000 -0.270 0.000 1.366 127 I HN -0.117 nan 8.210 nan 0.000 0.466 128 F N 7.128 126.965 119.950 -0.189 0.000 2.359 128 F HA 0.368 4.895 4.527 -0.000 0.000 0.370 128 F C -2.062 173.720 175.800 -0.031 0.000 1.077 128 F CA -2.464 55.475 58.000 -0.101 0.000 1.136 128 F CB 0.684 39.622 39.000 -0.104 0.000 1.387 128 F HN 0.236 nan 8.300 nan 0.000 0.468 129 P HA 0.213 nan 4.420 nan 0.000 0.271 129 P C -0.798 176.540 177.300 0.063 0.000 1.218 129 P CA -0.024 63.095 63.100 0.032 0.000 0.780 129 P CB 1.663 33.357 31.700 -0.010 0.000 0.901 130 L N 3.055 124.294 121.223 0.027 0.000 2.491 130 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 130 L C 0.198 177.071 176.870 0.005 0.000 0.971 130 L CA -0.648 54.198 54.840 0.010 0.000 0.857 130 L CB 2.111 44.135 42.059 -0.058 0.000 1.226 130 L HN 0.269 nan 8.230 nan 0.000 0.408 131 L N 4.152 125.399 121.223 0.041 0.000 2.404 131 L HA 0.643 4.983 4.340 -0.000 0.000 0.277 131 L C 0.129 177.063 176.870 0.106 0.000 1.184 131 L CA 0.235 55.116 54.840 0.068 0.000 1.013 131 L CB 0.066 42.158 42.059 0.055 0.000 1.318 131 L HN 0.785 nan 8.230 nan 0.000 0.435 132 A N 2.864 125.759 122.820 0.125 0.000 2.602 132 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 132 A C -1.563 176.181 177.584 0.266 0.000 1.114 132 A CA -0.744 51.419 52.037 0.211 0.000 0.683 132 A CB 1.347 20.501 19.000 0.257 0.000 1.281 132 A HN 0.391 nan 8.150 nan 0.000 0.416 133 D N 1.256 121.872 120.400 0.361 0.000 2.339 133 D HA 0.466 5.106 4.640 -0.000 0.000 0.241 133 D C 1.241 177.690 176.300 0.249 0.000 1.183 133 D CA 0.531 54.700 54.000 0.280 0.000 0.859 133 D CB 1.529 42.580 40.800 0.418 0.000 1.067 133 D HN 0.622 nan 8.370 nan 0.000 0.484 134 A N 4.873 127.738 122.820 0.075 0.000 2.186 134 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 134 A C 1.977 179.600 177.584 0.066 0.000 1.159 134 A CA 1.048 53.172 52.037 0.144 0.000 0.680 134 A CB -0.185 18.826 19.000 0.018 0.000 0.787 134 A HN 0.626 nan 8.150 nan 0.000 0.467 135 R N -1.934 118.488 120.500 -0.131 0.000 2.193 135 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 135 R C -0.629 175.362 176.300 -0.515 0.000 1.055 135 R CA 0.507 56.369 56.100 -0.397 0.000 0.995 135 R CB 0.012 29.904 30.300 -0.680 0.000 0.893 135 R HN 0.548 nan 8.270 nan 0.000 0.459 136 F N 1.026 121.037 119.950 0.102 0.000 2.453 136 F HA 0.305 4.832 4.527 -0.000 0.000 0.358 136 F C -1.625 174.066 175.800 -0.181 0.000 1.129 136 F CA -2.438 55.577 58.000 0.025 0.000 1.200 136 F CB 1.660 40.685 39.000 0.042 0.000 1.431 136 F HN -0.182 nan 8.300 nan 0.000 0.503 137 P HA -0.150 nan 4.420 nan 0.000 0.230 137 P C 0.939 177.710 177.300 -0.883 0.000 1.158 137 P CA 1.049 63.555 63.100 -0.989 0.000 0.769 137 P CB 0.338 31.411 31.700 -1.045 0.000 0.807 138 Q N 0.661 120.160 119.800 -0.502 0.000 2.124 138 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 138 Q C 2.243 178.156 176.000 -0.145 0.000 0.977 138 Q CA 2.101 57.765 55.803 -0.232 0.000 0.850 138 Q CB -1.087 27.618 28.738 -0.054 0.000 0.901 138 Q HN 0.377 nan 8.270 nan 0.000 0.429 139 S N -0.729 114.910 115.700 -0.102 0.000 2.603 139 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 139 S C 0.852 175.538 174.600 0.144 0.000 0.972 139 S CA 0.607 58.835 58.200 0.048 0.000 0.935 139 S CB -0.296 62.997 63.200 0.155 0.000 0.769 139 S HN 0.647 nan 8.310 nan 0.000 0.536 140 Y N -2.013 118.305 120.300 0.030 0.000 2.729 140 Y HA 0.510 5.060 4.550 -0.000 0.000 0.266 140 Y C 1.288 177.150 175.900 -0.063 0.000 1.064 140 Y CA -1.040 57.046 58.100 -0.024 0.000 1.251 140 Y CB -0.134 38.296 38.460 -0.050 0.000 1.379 140 Y HN 0.027 nan 8.280 nan 0.000 0.569 141 K N 1.563 121.890 120.400 -0.122 0.000 2.148 141 K HA -0.219 4.101 4.320 -0.000 0.000 0.213 141 K C 0.977 177.605 176.600 0.047 0.000 1.050 141 K CA 2.292 58.625 56.287 0.077 0.000 0.932 141 K CB -0.259 32.276 32.500 0.059 0.000 0.717 141 K HN 0.391 nan 8.250 nan 0.000 0.462 142 S N -0.472 115.242 115.700 0.023 0.000 2.634 142 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 142 S C 0.895 175.495 174.600 0.001 0.000 0.952 142 S CA 0.057 58.269 58.200 0.019 0.000 0.930 142 S CB 0.844 64.061 63.200 0.028 0.000 0.780 142 S HN 0.143 nan 8.310 nan 0.000 0.498 143 V N -0.070 119.824 119.914 -0.033 0.000 3.305 143 V HA 0.185 4.305 4.120 -0.000 0.000 0.247 143 V C 0.727 176.697 176.094 -0.207 0.000 1.426 143 V CA 0.044 62.313 62.300 -0.052 0.000 1.162 143 V CB 0.368 32.203 31.823 0.021 0.000 0.961 143 V HN 0.454 nan 8.190 nan 0.000 0.449 144 V N 0.638 120.330 119.914 -0.370 0.000 2.997 144 V HA 0.705 4.825 4.120 -0.000 0.000 0.311 144 V C -0.229 175.552 176.094 -0.522 0.000 1.066 144 V CA -0.513 61.285 62.300 -0.836 0.000 1.039 144 V CB 1.477 32.676 31.823 -1.041 0.000 1.081 144 V HN 0.662 nan 8.190 nan 0.000 0.467 145 E N 1.376 121.236 120.200 -0.567 0.000 2.334 145 E HA 0.520 4.870 4.350 -0.000 0.000 0.256 145 E C -0.917 175.636 176.600 -0.079 0.000 0.958 145 E CA -1.197 55.094 56.400 -0.182 0.000 0.821 145 E CB 0.777 30.434 29.700 -0.071 0.000 1.269 145 E HN 0.628 nan 8.360 nan 0.000 0.413 146 N N -0.376 118.365 118.700 0.068 0.000 2.444 146 N HA 0.303 5.043 4.740 -0.000 0.000 0.255 146 N C -0.592 174.993 175.510 0.125 0.000 1.255 146 N CA -0.177 52.960 53.050 0.144 0.000 0.933 146 N CB 1.182 39.752 38.487 0.139 0.000 1.143 146 N HN 0.469 nan 8.380 nan 0.000 0.453 147 V N -2.261 117.748 119.914 0.159 0.000 3.160 147 V HA 0.541 4.661 4.120 -0.000 0.000 0.310 147 V C -0.046 176.140 176.094 0.154 0.000 1.181 147 V CA -0.715 61.683 62.300 0.163 0.000 1.047 147 V CB 2.249 34.186 31.823 0.189 0.000 1.068 147 V HN 0.456 nan 8.190 nan 0.000 0.441 148 D N 0.255 120.742 120.400 0.146 0.000 2.262 148 D HA 0.187 4.827 4.640 -0.000 0.000 0.212 148 D C 0.400 176.787 176.300 0.144 0.000 0.964 148 D CA 1.099 55.178 54.000 0.132 0.000 0.875 148 D CB 0.997 41.864 40.800 0.112 0.000 0.996 148 D HN 0.373 nan 8.370 nan 0.000 0.497 149 V N 1.842 121.849 119.914 0.155 0.000 2.588 149 V HA 0.291 4.411 4.120 -0.000 0.000 0.304 149 V C -0.409 175.790 176.094 0.176 0.000 1.042 149 V CA -0.728 61.670 62.300 0.162 0.000 0.877 149 V CB 3.045 34.963 31.823 0.158 0.000 0.996 149 V HN 0.054 nan 8.190 nan 0.000 0.425 150 L N 5.230 126.550 121.223 0.163 0.000 2.297 150 L HA 0.488 4.828 4.340 -0.000 0.000 0.277 150 L C -1.342 175.585 176.870 0.094 0.000 1.040 150 L CA -0.571 54.353 54.840 0.141 0.000 0.867 150 L CB 0.661 42.794 42.059 0.124 0.000 1.244 150 L HN 0.767 nan 8.230 nan 0.000 0.433 151 Y N 4.552 124.808 120.300 -0.073 0.000 2.367 151 Y HA 0.403 4.953 4.550 -0.000 0.000 0.342 151 Y C -0.649 175.066 175.900 -0.308 0.000 0.979 151 Y CA -0.362 57.601 58.100 -0.227 0.000 1.161 151 Y CB 1.191 39.424 38.460 -0.379 0.000 1.155 151 Y HN 0.210 nan 8.280 nan 0.000 0.503 152 V N 6.461 126.048 119.914 -0.545 0.000 2.325 152 V HA 0.214 4.334 4.120 -0.000 0.000 0.280 152 V C -1.032 174.836 176.094 -0.376 0.000 1.016 152 V CA -0.653 61.449 62.300 -0.330 0.000 0.818 152 V CB 1.296 33.003 31.823 -0.193 0.000 1.019 152 V HN 0.700 nan 8.190 nan 0.000 0.434 153 D N 5.536 125.799 120.400 -0.228 0.000 2.412 153 D HA 0.426 5.066 4.640 -0.000 0.000 0.276 153 D C -0.527 175.795 176.300 0.037 0.000 1.196 153 D CA -0.176 53.774 54.000 -0.083 0.000 0.905 153 D CB 0.689 41.497 40.800 0.013 0.000 1.081 153 D HN 0.575 nan 8.370 nan 0.000 0.502 154 I N -0.837 119.732 120.570 -0.001 0.000 2.465 154 I HA 0.753 4.923 4.170 -0.000 0.000 0.291 154 I C -0.005 176.116 176.117 0.006 0.000 1.014 154 I CA -1.473 59.834 61.300 0.011 0.000 1.093 154 I CB 2.174 40.150 38.000 -0.041 0.000 1.267 154 I HN 0.133 nan 8.210 nan 0.000 0.431 155 A N 6.209 129.053 122.820 0.039 0.000 2.666 155 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 155 A C -0.074 177.512 177.584 0.004 0.000 1.470 155 A CA -0.013 52.047 52.037 0.038 0.000 1.159 155 A CB -0.156 18.892 19.000 0.079 0.000 1.116 155 A HN 0.743 nan 8.150 nan 0.000 0.548 156 Q N 2.499 122.283 119.800 -0.027 0.000 2.353 156 Q HA 0.271 4.611 4.340 -0.000 0.000 0.275 156 Q C -2.319 173.652 176.000 -0.047 0.000 1.029 156 Q CA -1.553 54.222 55.803 -0.047 0.000 0.848 156 Q CB 2.519 31.202 28.738 -0.092 0.000 1.390 156 Q HN 0.391 nan 8.270 nan 0.000 0.401 157 P HA -0.147 nan 4.420 nan 0.000 0.217 157 P C 0.363 177.630 177.300 -0.056 0.000 1.150 157 P CA 1.471 64.545 63.100 -0.044 0.000 0.832 157 P CB 0.253 31.932 31.700 -0.035 0.000 0.787 158 D N 0.170 120.530 120.400 -0.067 0.000 2.561 158 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 158 D C 1.513 177.760 176.300 -0.087 0.000 1.198 158 D CA -0.210 53.744 54.000 -0.078 0.000 0.826 158 D CB -0.557 40.189 40.800 -0.090 0.000 0.992 158 D HN 0.322 nan 8.370 nan 0.000 0.490 159 Q N 0.047 119.798 119.800 -0.081 0.000 2.112 159 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 159 Q C 1.219 177.164 176.000 -0.091 0.000 0.987 159 Q CA 1.798 57.550 55.803 -0.085 0.000 0.858 159 Q CB -1.041 27.652 28.738 -0.075 0.000 0.905 159 Q HN 0.080 nan 8.270 nan 0.000 0.420 160 T N 1.478 115.977 114.554 -0.092 0.000 2.684 160 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 160 T C 1.049 175.687 174.700 -0.103 0.000 1.036 160 T CA 1.738 63.772 62.100 -0.110 0.000 1.148 160 T CB -0.526 68.283 68.868 -0.098 0.000 0.863 160 T HN 0.449 nan 8.240 nan 0.000 0.436 161 D N 0.965 121.315 120.400 -0.082 0.000 2.123 161 D HA -0.038 4.602 4.640 -0.000 0.000 0.196 161 D C 1.962 178.233 176.300 -0.049 0.000 0.992 161 D CA 0.765 54.724 54.000 -0.068 0.000 0.833 161 D CB -0.411 40.336 40.800 -0.088 0.000 0.954 161 D HN 0.349 nan 8.370 nan 0.000 0.455 162 I N 0.969 121.497 120.570 -0.069 0.000 2.163 162 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 162 I C 2.437 178.571 176.117 0.028 0.000 1.085 162 I CA 1.159 62.438 61.300 -0.034 0.000 1.347 162 I CB -0.298 37.656 38.000 -0.077 0.000 1.044 162 I HN 0.010 nan 8.210 nan 0.000 0.408 163 A N 0.988 123.788 122.820 -0.032 0.000 1.877 163 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 163 A C 2.282 179.844 177.584 -0.036 0.000 1.186 163 A CA 1.566 53.574 52.037 -0.049 0.000 0.620 163 A CB -0.878 18.041 19.000 -0.134 0.000 0.822 163 A HN 0.394 nan 8.150 nan 0.000 0.443 164 I N -2.137 118.400 120.570 -0.056 0.000 2.286 164 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 164 I C 2.445 178.645 176.117 0.138 0.000 1.115 164 I CA 1.524 62.831 61.300 0.011 0.000 1.392 164 I CB -0.387 37.633 38.000 0.034 0.000 1.065 164 I HN 0.464 nan 8.210 nan 0.000 0.418 165 Y N 1.913 122.219 120.300 0.011 0.000 2.163 165 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 165 Y C 2.466 178.439 175.900 0.123 0.000 1.136 165 Y CA 1.460 59.601 58.100 0.067 0.000 1.147 165 Y CB -0.466 38.011 38.460 0.029 0.000 0.987 165 Y HN 0.179 nan 8.280 nan 0.000 0.509 166 N N 0.108 118.894 118.700 0.144 0.000 2.166 166 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 166 N C 1.938 177.498 175.510 0.084 0.000 1.019 166 N CA 1.226 54.347 53.050 0.119 0.000 0.856 166 N CB -0.375 38.261 38.487 0.248 0.000 0.993 166 N HN 0.454 nan 8.380 nan 0.000 0.426 167 A N 2.517 125.357 122.820 0.033 0.000 1.865 167 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 167 A C 2.005 179.431 177.584 -0.262 0.000 1.191 167 A CA 1.913 53.893 52.037 -0.096 0.000 0.623 167 A CB -0.538 18.423 19.000 -0.065 0.000 0.826 167 A HN 0.513 nan 8.150 nan 0.000 0.444 168 K N -2.035 118.228 120.400 -0.228 0.000 2.515 168 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 168 K C 1.317 177.718 176.600 -0.332 0.000 1.038 168 K CA 1.164 57.333 56.287 -0.197 0.000 0.967 168 K CB -0.316 32.128 32.500 -0.094 0.000 0.780 168 K HN 0.406 nan 8.250 nan 0.000 0.483 169 F N -0.116 119.527 119.950 -0.511 0.000 2.274 169 F HA 0.179 4.706 4.527 -0.000 0.000 0.288 169 F C 1.395 176.753 175.800 -0.737 0.000 1.069 169 F CA 0.874 58.353 58.000 -0.868 0.000 1.343 169 F CB 0.271 38.299 39.000 -1.620 0.000 1.089 169 F HN -0.111 nan 8.300 nan 0.000 0.517 170 F N -2.146 117.879 119.950 0.125 0.000 2.778 170 F HA 0.244 4.771 4.527 -0.000 0.000 0.314 170 F C 0.554 176.395 175.800 0.068 0.000 1.073 170 F CA -0.306 57.743 58.000 0.081 0.000 1.218 170 F CB 0.490 39.537 39.000 0.078 0.000 1.037 170 F HN -0.382 nan 8.300 nan 0.000 0.594 171 L N 3.049 124.381 121.223 0.181 0.000 2.360 171 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 171 L C 0.166 177.155 176.870 0.199 0.000 1.121 171 L CA 0.038 54.974 54.840 0.160 0.000 0.845 171 L CB 0.810 42.910 42.059 0.068 0.000 1.143 171 L HN 0.101 nan 8.230 nan 0.000 0.452 172 K N 2.773 123.285 120.400 0.186 0.000 2.436 172 K HA 0.115 4.435 4.320 -0.000 0.000 0.275 172 K C -0.402 176.307 176.600 0.181 0.000 0.999 172 K CA -0.496 55.884 56.287 0.156 0.000 0.980 172 K CB 0.920 33.489 32.500 0.115 0.000 0.919 172 K HN 0.384 nan 8.250 nan 0.000 0.484 173 V N 4.402 124.374 119.914 0.097 0.000 2.617 173 V HA -0.120 4.000 4.120 -0.000 0.000 0.304 173 V C 1.142 177.232 176.094 -0.008 0.000 1.040 173 V CA 0.685 62.970 62.300 -0.025 0.000 1.149 173 V CB 0.005 31.758 31.823 -0.116 0.000 0.914 173 V HN 1.001 nan 8.190 nan 0.000 0.487 174 N N 1.808 120.488 118.700 -0.033 0.000 2.948 174 N HA -0.146 4.594 4.740 -0.000 0.000 0.239 174 N C 0.764 176.311 175.510 0.061 0.000 0.954 174 N CA 0.602 53.652 53.050 0.001 0.000 0.941 174 N CB -0.498 37.983 38.487 -0.009 0.000 1.101 174 N HN 0.884 nan 8.380 nan 0.000 0.579 175 G N 0.113 108.979 108.800 0.110 0.000 2.616 175 G HA2 0.404 4.364 3.960 -0.000 0.000 0.268 175 G HA3 0.404 4.364 3.960 -0.000 0.000 0.268 175 G C -0.407 174.590 174.900 0.162 0.000 1.213 175 G CA 0.041 45.224 45.100 0.138 0.000 0.926 175 G HN 0.178 nan 8.290 nan 0.000 0.523 176 D N -0.684 119.812 120.400 0.159 0.000 2.252 176 D HA 0.493 5.133 4.640 -0.000 0.000 0.245 176 D C -0.191 176.219 176.300 0.183 0.000 1.009 176 D CA -0.279 53.822 54.000 0.168 0.000 0.870 176 D CB 2.123 43.001 40.800 0.130 0.000 1.251 176 D HN 0.285 nan 8.370 nan 0.000 0.460 177 M N 2.293 122.007 119.600 0.189 0.000 2.134 177 M HA 0.377 4.857 4.480 -0.000 0.000 0.310 177 M C -1.756 174.570 176.300 0.045 0.000 0.966 177 M CA -0.665 54.708 55.300 0.122 0.000 0.922 177 M CB 0.798 33.469 32.600 0.119 0.000 1.537 177 M HN 0.240 nan 8.290 nan 0.000 0.424 178 L N 6.191 127.423 121.223 0.014 0.000 2.268 178 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 178 L C -0.853 175.857 176.870 -0.266 0.000 1.064 178 L CA -0.209 54.587 54.840 -0.073 0.000 0.824 178 L CB 0.886 42.976 42.059 0.053 0.000 1.202 178 L HN 0.655 nan 8.230 nan 0.000 0.433 179 L N 4.890 125.982 121.223 -0.219 0.000 2.305 179 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 179 L C -0.585 176.155 176.870 -0.216 0.000 1.013 179 L CA -0.699 53.994 54.840 -0.246 0.000 0.819 179 L CB 1.878 43.816 42.059 -0.201 0.000 1.227 179 L HN 0.238 nan 8.230 nan 0.000 0.417 180 V N 6.425 126.197 119.914 -0.238 0.000 2.432 180 V HA 0.257 4.377 4.120 -0.000 0.000 0.271 180 V C 0.454 176.507 176.094 -0.069 0.000 1.046 180 V CA -0.184 62.041 62.300 -0.126 0.000 0.945 180 V CB 1.294 33.065 31.823 -0.087 0.000 0.992 180 V HN 0.541 nan 8.190 nan 0.000 0.471 181 I N 6.040 126.581 120.570 -0.048 0.000 2.306 181 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 181 I C 0.327 176.402 176.117 -0.070 0.000 1.036 181 I CA -0.357 60.928 61.300 -0.024 0.000 1.221 181 I CB 0.703 38.736 38.000 0.055 0.000 1.385 181 I HN 0.544 nan 8.210 nan 0.000 0.472 182 K N 5.992 126.301 120.400 -0.152 0.000 2.257 182 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 182 K C 0.937 177.410 176.600 -0.212 0.000 1.098 182 K CA -0.257 55.803 56.287 -0.377 0.000 0.943 182 K CB 1.493 33.861 32.500 -0.222 0.000 1.316 182 K HN 0.723 nan 8.250 nan 0.000 0.447 183 A N 3.483 126.195 122.820 -0.181 0.000 1.883 183 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 183 A C 1.914 179.428 177.584 -0.117 0.000 1.186 183 A CA 1.277 53.232 52.037 -0.137 0.000 0.624 183 A CB -0.113 18.781 19.000 -0.175 0.000 0.822 183 A HN 0.564 nan 8.150 nan 0.000 0.444 184 R N 0.206 120.643 120.500 -0.104 0.000 2.236 184 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 184 R C 1.557 177.835 176.300 -0.036 0.000 1.036 184 R CA 1.300 57.368 56.100 -0.054 0.000 1.001 184 R CB -0.386 29.904 30.300 -0.017 0.000 0.896 184 R HN 0.662 nan 8.270 nan 0.000 0.464 185 S N -0.542 115.131 115.700 -0.045 0.000 2.540 185 S HA 0.196 4.666 4.470 -0.000 0.000 0.218 185 S C 1.728 176.308 174.600 -0.034 0.000 0.977 185 S CA -0.255 57.932 58.200 -0.022 0.000 0.918 185 S CB 0.121 63.322 63.200 0.001 0.000 0.806 185 S HN 0.085 nan 8.310 nan 0.000 0.496 186 I N 1.372 121.911 120.570 -0.053 0.000 2.429 186 I HA 0.158 4.328 4.170 -0.000 0.000 0.247 186 I C 0.129 176.218 176.117 -0.047 0.000 1.099 186 I CA 0.794 62.063 61.300 -0.052 0.000 1.422 186 I CB 0.348 38.311 38.000 -0.062 0.000 1.112 186 I HN 0.191 nan 8.210 nan 0.000 0.430 187 D N -0.722 119.645 120.400 -0.054 0.000 2.484 187 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 187 D C 0.519 176.789 176.300 -0.050 0.000 1.322 187 D CA -0.096 53.876 54.000 -0.047 0.000 0.913 187 D CB 1.523 42.292 40.800 -0.052 0.000 1.559 187 D HN -0.045 nan 8.370 nan 0.000 0.565 188 V N 1.503 121.396 119.914 -0.035 0.000 2.913 188 V HA -0.034 4.086 4.120 -0.000 0.000 0.260 188 V C 1.801 177.875 176.094 -0.034 0.000 1.098 188 V CA 1.628 63.909 62.300 -0.031 0.000 1.121 188 V CB -0.819 30.995 31.823 -0.016 0.000 0.714 188 V HN 0.477 nan 8.190 nan 0.000 0.487 189 T N -0.467 114.066 114.554 -0.035 0.000 2.770 189 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 189 T C 0.996 175.668 174.700 -0.046 0.000 1.039 189 T CA 0.743 62.823 62.100 -0.034 0.000 1.143 189 T CB -0.101 68.749 68.868 -0.029 0.000 0.866 189 T HN 0.485 nan 8.240 nan 0.000 0.428 190 K N 2.226 122.592 120.400 -0.057 0.000 2.397 190 K HA 0.035 4.355 4.320 -0.000 0.000 0.265 190 K C 0.051 176.594 176.600 -0.096 0.000 0.982 190 K CA -0.042 56.200 56.287 -0.074 0.000 0.931 190 K CB 0.266 32.716 32.500 -0.082 0.000 0.943 190 K HN 0.198 nan 8.250 nan 0.000 0.501 191 D N 1.860 122.197 120.400 -0.106 0.000 2.390 191 D HA 0.020 4.660 4.640 -0.000 0.000 0.249 191 D C -1.749 174.414 176.300 -0.228 0.000 1.144 191 D CA -1.767 52.155 54.000 -0.131 0.000 0.880 191 D CB 1.217 41.953 40.800 -0.105 0.000 1.182 191 D HN 0.178 nan 8.370 nan 0.000 0.451 192 P HA -0.165 nan 4.420 nan 0.000 0.216 192 P C 1.074 177.790 177.300 -0.974 0.000 1.154 192 P CA 1.431 64.202 63.100 -0.548 0.000 0.865 192 P CB 0.321 31.812 31.700 -0.349 0.000 0.789 193 K N -0.552 119.532 120.400 -0.528 0.000 2.217 193 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 193 K C 1.952 178.422 176.600 -0.216 0.000 1.051 193 K CA 0.920 57.011 56.287 -0.328 0.000 0.952 193 K CB -0.102 32.358 32.500 -0.066 0.000 0.736 193 K HN 0.095 nan 8.250 nan 0.000 0.453 194 E N 0.300 120.378 120.200 -0.203 0.000 2.107 194 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 194 E C 2.000 178.519 176.600 -0.136 0.000 0.982 194 E CA 0.925 57.251 56.400 -0.125 0.000 0.809 194 E CB -0.076 29.565 29.700 -0.098 0.000 0.756 194 E HN 0.377 nan 8.360 nan 0.000 0.459 195 I N 0.764 121.193 120.570 -0.235 0.000 2.202 195 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 195 I C 2.296 178.373 176.117 -0.068 0.000 1.091 195 I CA 1.102 62.294 61.300 -0.181 0.000 1.368 195 I CB -0.392 37.469 38.000 -0.231 0.000 1.058 195 I HN 0.007 nan 8.210 nan 0.000 0.410 196 Y N 0.974 121.247 120.300 -0.045 0.000 2.151 196 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 196 Y C 2.535 178.415 175.900 -0.035 0.000 1.166 196 Y CA 1.280 59.354 58.100 -0.043 0.000 1.163 196 Y CB -1.138 37.301 38.460 -0.035 0.000 0.974 196 Y HN 0.145 nan 8.280 nan 0.000 0.511 197 K N 0.163 120.630 120.400 0.110 0.000 2.025 197 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 197 K C 2.142 178.760 176.600 0.029 0.000 1.049 197 K CA 1.894 58.215 56.287 0.058 0.000 0.933 197 K CB -0.234 32.285 32.500 0.031 0.000 0.714 197 K HN 0.450 nan 8.250 nan 0.000 0.438 198 T N -1.264 113.295 114.554 0.008 0.000 2.951 198 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 198 T C 1.483 176.181 174.700 -0.004 0.000 1.073 198 T CA 0.642 62.740 62.100 -0.004 0.000 1.134 198 T CB -0.079 68.777 68.868 -0.020 0.000 0.884 198 T HN 0.135 nan 8.240 nan 0.000 0.479 199 E N 1.185 121.386 120.200 0.002 0.000 2.072 199 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 199 E C 2.559 179.150 176.600 -0.016 0.000 0.982 199 E CA 0.676 57.069 56.400 -0.011 0.000 0.803 199 E CB -0.754 28.942 29.700 -0.006 0.000 0.755 199 E HN 0.412 nan 8.360 nan 0.000 0.453 200 V N 1.986 121.903 119.914 0.005 0.000 2.332 200 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 200 V C 2.208 178.309 176.094 0.012 0.000 1.055 200 V CA 1.973 64.275 62.300 0.002 0.000 1.038 200 V CB -0.530 31.304 31.823 0.019 0.000 0.651 200 V HN 0.274 nan 8.190 nan 0.000 0.450 201 E N -0.308 119.902 120.200 0.016 0.000 2.171 201 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 201 E C 2.304 178.918 176.600 0.023 0.000 0.997 201 E CA 1.277 57.689 56.400 0.021 0.000 0.810 201 E CB -0.168 29.541 29.700 0.015 0.000 0.738 201 E HN 0.567 nan 8.360 nan 0.000 0.467 202 K N 0.328 120.731 120.400 0.006 0.000 2.097 202 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 202 K C 2.143 178.757 176.600 0.023 0.000 1.049 202 K CA 0.826 57.116 56.287 0.005 0.000 0.933 202 K CB -0.021 32.465 32.500 -0.024 0.000 0.717 202 K HN 0.149 nan 8.250 nan 0.000 0.442 203 L N 0.662 121.884 121.223 -0.002 0.000 2.072 203 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 203 L C 2.166 179.158 176.870 0.203 0.000 1.079 203 L CA 1.275 56.127 54.840 0.019 0.000 0.752 203 L CB -0.362 41.642 42.059 -0.092 0.000 0.906 203 L HN 0.222 nan 8.230 nan 0.000 0.436 204 E N 0.077 120.354 120.200 0.128 0.000 2.072 204 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 204 E C 1.729 178.395 176.600 0.111 0.000 0.985 204 E CA 0.831 57.305 56.400 0.124 0.000 0.801 204 E CB -0.115 29.630 29.700 0.076 0.000 0.750 204 E HN 0.454 nan 8.360 nan 0.000 0.452 205 N N 0.774 119.528 118.700 0.089 0.000 2.459 205 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 205 N C 1.391 176.961 175.510 0.100 0.000 1.046 205 N CA 0.309 53.404 53.050 0.075 0.000 0.904 205 N CB 0.161 38.678 38.487 0.050 0.000 0.964 205 N HN 0.006 nan 8.380 nan 0.000 0.444 206 S N 1.647 117.444 115.700 0.161 0.000 2.078 206 S HA 0.051 4.521 4.470 -0.000 0.000 0.194 206 S C 0.236 174.954 174.600 0.196 0.000 1.346 206 S CA -0.031 58.304 58.200 0.225 0.000 1.309 206 S CB 0.109 63.545 63.200 0.394 0.000 0.721 206 S HN 0.394 nan 8.310 nan 0.000 0.396 207 N N 0.738 119.572 118.700 0.223 0.000 2.726 207 N HA 0.286 5.026 4.740 -0.000 0.000 0.253 207 N C -1.897 173.583 175.510 -0.050 0.000 1.530 207 N CA -0.263 52.825 53.050 0.064 0.000 0.772 207 N CB -0.518 37.932 38.487 -0.061 0.000 1.220 207 N HN 0.335 nan 8.380 nan 0.000 0.508 208 F N 0.263 120.283 119.950 0.118 0.000 2.469 208 F HA 0.355 4.882 4.527 0.000 0.000 0.332 208 F C 0.799 176.637 175.800 0.063 0.000 1.103 208 F CA -0.845 57.226 58.000 0.119 0.000 0.979 208 F CB 2.342 41.410 39.000 0.114 0.000 1.137 208 F HN 0.151 nan 8.300 nan 0.000 0.463 209 E N 2.171 122.485 120.200 0.190 0.000 2.014 209 E HA 0.188 4.538 4.350 -0.000 0.000 0.275 209 E C -0.781 175.891 176.600 0.119 0.000 0.997 209 E CA -0.475 55.992 56.400 0.112 0.000 0.804 209 E CB 0.660 30.392 29.700 0.055 0.000 1.090 209 E HN 0.542 nan 8.360 nan 0.000 0.401 210 T N 5.268 119.884 114.554 0.104 0.000 2.778 210 T HA 0.004 4.354 4.350 -0.000 0.000 0.282 210 T C 1.263 175.995 174.700 0.053 0.000 0.983 210 T CA 0.404 62.548 62.100 0.073 0.000 1.193 210 T CB 0.252 69.150 68.868 0.051 0.000 0.938 210 T HN 0.500 nan 8.240 nan 0.000 0.523 211 I N 1.382 121.982 120.570 0.050 0.000 2.512 211 I HA 0.131 4.301 4.170 -0.000 0.000 0.247 211 I C 1.257 177.387 176.117 0.022 0.000 1.094 211 I CA 0.584 61.907 61.300 0.037 0.000 1.427 211 I CB 0.294 38.321 38.000 0.045 0.000 1.149 211 I HN 0.515 nan 8.210 nan 0.000 0.438 212 Q N 0.786 120.596 119.800 0.015 0.000 2.340 212 Q HA 0.533 4.873 4.340 -0.000 0.000 0.276 212 Q C -1.666 174.324 176.000 -0.017 0.000 1.048 212 Q CA -0.489 55.314 55.803 -0.001 0.000 0.832 212 Q CB 2.831 31.568 28.738 -0.000 0.000 1.373 212 Q HN 0.148 nan 8.270 nan 0.000 0.409 213 I N 4.695 125.247 120.570 -0.031 0.000 2.448 213 I HA 0.411 4.581 4.170 -0.000 0.000 0.281 213 I C -0.600 175.468 176.117 -0.082 0.000 1.027 213 I CA -0.484 60.779 61.300 -0.062 0.000 1.111 213 I CB 1.349 39.314 38.000 -0.058 0.000 1.236 213 I HN 0.466 nan 8.210 nan 0.000 0.452 214 I N 4.777 125.287 120.570 -0.100 0.000 2.437 214 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 214 I C 0.091 176.115 176.117 -0.155 0.000 0.984 214 I CA -0.510 60.731 61.300 -0.099 0.000 1.214 214 I CB 1.656 39.615 38.000 -0.068 0.000 1.365 214 I HN 0.559 nan 8.210 nan 0.000 0.469 215 N N 4.937 123.558 118.700 -0.131 0.000 2.426 215 N HA 0.192 4.932 4.740 -0.000 0.000 0.257 215 N C 0.283 175.749 175.510 -0.074 0.000 1.002 215 N CA -0.535 52.432 53.050 -0.139 0.000 0.942 215 N CB 0.754 39.187 38.487 -0.090 0.000 1.112 215 N HN 0.506 nan 8.380 nan 0.000 0.499 216 L N 2.111 123.305 121.223 -0.049 0.000 2.675 216 L HA 0.100 4.440 4.340 -0.000 0.000 0.239 216 L C 0.634 177.491 176.870 -0.020 0.000 1.151 216 L CA 0.604 55.444 54.840 -0.000 0.000 0.905 216 L CB -2.030 40.040 42.059 0.018 0.000 1.057 216 L HN 0.717 nan 8.230 nan 0.000 0.435 217 D N -0.120 120.245 120.400 -0.058 0.000 2.325 217 D HA -0.009 4.631 4.640 -0.000 0.000 0.237 217 D C -1.076 175.037 176.300 -0.311 0.000 1.328 217 D CA -0.428 53.508 54.000 -0.107 0.000 0.918 217 D CB 0.546 41.308 40.800 -0.063 0.000 1.156 217 D HN -0.077 nan 8.370 nan 0.000 0.485 218 P HA -0.315 nan 4.420 nan 0.000 0.227 218 P C 0.623 177.734 177.300 -0.315 0.000 0.629 218 P CA 2.370 65.237 63.100 -0.388 0.000 1.126 218 P CB -0.754 30.486 31.700 -0.766 0.000 0.540 219 Y N -0.801 119.359 120.300 -0.233 0.000 2.286 219 Y HA 0.095 4.645 4.550 0.000 0.000 0.293 219 Y C 0.635 176.448 175.900 -0.145 0.000 1.124 219 Y CA 1.073 58.947 58.100 -0.376 0.000 1.178 219 Y CB -0.461 37.693 38.460 -0.509 0.000 1.010 219 Y HN 0.075 nan 8.280 nan 0.000 0.536 220 D N -0.796 119.615 120.400 0.020 0.000 2.602 220 D HA 0.231 4.871 4.640 -0.000 0.000 0.245 220 D C -1.048 175.298 176.300 0.076 0.000 1.325 220 D CA -0.611 53.377 54.000 -0.020 0.000 0.952 220 D CB 1.193 41.870 40.800 -0.206 0.000 1.317 220 D HN -0.111 nan 8.370 nan 0.000 0.577 221 K N 1.906 122.378 120.400 0.121 0.000 2.350 221 K HA 0.144 4.464 4.320 -0.000 0.000 0.279 221 K C -0.281 176.475 176.600 0.260 0.000 1.027 221 K CA -0.235 56.143 56.287 0.151 0.000 0.969 221 K CB 0.508 33.075 32.500 0.113 0.000 0.954 221 K HN 0.457 nan 8.250 nan 0.000 0.474 222 D N 1.687 122.208 120.400 0.202 0.000 2.772 222 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 222 D C -0.536 175.881 176.300 0.195 0.000 1.143 222 D CA 1.166 55.277 54.000 0.186 0.000 0.700 222 D CB -1.237 39.610 40.800 0.079 0.000 1.076 222 D HN 0.560 nan 8.370 nan 0.000 0.430 223 H N -0.916 118.253 119.070 0.166 0.000 2.690 223 H HA 0.738 5.294 4.556 -0.000 0.000 0.368 223 H C -0.184 175.077 175.328 -0.113 0.000 1.150 223 H CA -0.417 55.683 56.048 0.087 0.000 1.174 223 H CB 2.272 32.053 29.762 0.033 0.000 1.684 223 H HN 0.159 nan 8.280 nan 0.000 0.538 224 A N 3.144 125.847 122.820 -0.194 0.000 2.515 224 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 224 A C -1.296 176.158 177.584 -0.217 0.000 1.059 224 A CA -0.632 51.148 52.037 -0.428 0.000 0.698 224 A CB 1.734 20.050 19.000 -1.141 0.000 1.289 224 A HN 0.629 nan 8.150 nan 0.000 0.404 225 I N 2.003 122.471 120.570 -0.170 0.000 2.441 225 I HA 0.609 4.779 4.170 -0.000 0.000 0.295 225 I C -1.200 174.846 176.117 -0.118 0.000 0.994 225 I CA -0.851 60.376 61.300 -0.121 0.000 1.144 225 I CB 1.720 39.673 38.000 -0.080 0.000 1.314 225 I HN 0.393 nan 8.210 nan 0.000 0.445 226 V N 7.729 127.579 119.914 -0.107 0.000 2.459 226 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 226 V C -0.435 175.631 176.094 -0.048 0.000 1.029 226 V CA -0.695 61.559 62.300 -0.076 0.000 0.874 226 V CB 1.625 33.403 31.823 -0.076 0.000 0.985 226 V HN 0.515 nan 8.190 nan 0.000 0.438 227 L N 5.630 126.845 121.223 -0.012 0.000 2.296 227 L HA 0.867 5.207 4.340 -0.000 0.000 0.286 227 L C 0.026 176.929 176.870 0.055 0.000 1.023 227 L CA 0.592 55.447 54.840 0.025 0.000 0.812 227 L CB 1.584 43.663 42.059 0.033 0.000 1.223 227 L HN 0.868 nan 8.230 nan 0.000 0.421 228 S N 3.126 118.887 115.700 0.101 0.000 2.570 228 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 228 S C -1.156 173.586 174.600 0.236 0.000 1.149 228 S CA -1.122 57.178 58.200 0.166 0.000 0.837 228 S CB 1.543 64.866 63.200 0.206 0.000 1.124 228 S HN 0.581 nan 8.310 nan 0.000 0.465 229 K N 1.068 121.593 120.400 0.210 0.000 2.235 229 K HA 0.352 4.672 4.320 -0.000 0.000 0.266 229 K C -1.544 175.114 176.600 0.096 0.000 0.980 229 K CA -0.614 55.770 56.287 0.162 0.000 0.849 229 K CB 1.283 33.830 32.500 0.078 0.000 1.098 229 K HN 0.673 nan 8.250 nan 0.000 0.445 230 Y N 3.390 123.598 120.300 -0.153 0.000 2.346 230 Y HA 0.109 4.659 4.550 -0.000 0.000 0.330 230 Y C -0.081 175.630 175.900 -0.315 0.000 1.178 230 Y CA 0.218 57.986 58.100 -0.554 0.000 1.331 230 Y CB 0.603 38.770 38.460 -0.489 0.000 1.253 230 Y HN 0.436 nan 8.280 nan 0.000 0.529 231 K N 0.000 119.905 120.400 -0.825 0.000 2.780 231 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 231 K CA 0.000 55.929 56.287 -0.596 0.000 0.838 231 K CB 0.000 32.286 32.500 -0.356 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543