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 2f20_1_A DATA FIRST_RESID 2 DATA SEQUENCE CFHNSXSAKA IKVAARYGRQ SDVVEIYQSI LDEQYHVNAF TFPRYPIITS DATA SEQUENCE SDEVQVFNWG LIPFWVRSEE DATEIRKXTL NARADTIFEK PSFREPIXKK DATA SEQUENCE RCIVPSTGYF EWRHEGANKI PYYIYVKDEP IFSXAGIYDR WLDKDTGEEH DATA SEQUENCE ETFSIITTDT NSLTDYIDNT KHRXPAILTQ EEEEKWLNPS LSKAEIASLL DATA SEQUENCE KPFDTEKXDA YVIRNDFLKK SPNDPTIVQR ALE 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.839 174.990 -0.252 0.000 1.270 2 C CA 0.000 58.887 59.018 -0.218 0.000 1.963 2 C CB 0.000 27.564 27.740 -0.293 0.000 2.134 3 F N 0.604 120.662 119.950 0.180 0.000 2.706 3 F HA 0.382 4.909 4.527 -0.000 0.000 0.308 3 F C 0.714 176.259 175.800 -0.425 0.000 1.095 3 F CA 0.455 58.285 58.000 -0.284 0.000 1.244 3 F CB 0.125 38.879 39.000 -0.410 0.000 1.063 3 F HN 0.286 nan 8.300 nan 0.000 0.582 4 H N 0.236 119.665 119.070 0.600 0.000 2.970 4 H HA 0.307 4.863 4.556 -0.000 0.000 0.315 4 H C -0.714 175.101 175.328 0.812 0.000 0.992 4 H CA -0.442 56.075 56.048 0.781 0.000 1.363 4 H CB 1.190 31.507 29.762 0.925 0.000 1.532 4 H HN -0.048 nan 8.280 nan 0.000 0.514 5 N N 0.620 119.791 118.700 0.786 0.000 2.530 5 N HA 0.375 5.115 4.740 -0.000 0.000 0.283 5 N C -0.362 175.502 175.510 0.589 0.000 1.238 5 N CA -0.318 53.041 53.050 0.515 0.000 0.971 5 N CB 2.122 40.716 38.487 0.178 0.000 1.195 5 N HN 0.490 nan 8.380 nan 0.000 0.583 9 A N 2.348 125.051 122.820 -0.195 0.000 2.269 9 A HA 0.787 5.107 4.320 -0.000 0.000 0.319 9 A C -0.013 177.513 177.584 -0.097 0.000 1.110 9 A CA -0.583 51.383 52.037 -0.118 0.000 0.847 9 A CB 0.651 19.594 19.000 -0.094 0.000 1.161 9 A HN 0.230 nan 8.150 nan 0.000 0.497 10 K N 0.359 120.722 120.400 -0.062 0.000 2.258 10 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 10 K C 1.387 177.949 176.600 -0.063 0.000 1.007 10 K CA 0.502 56.760 56.287 -0.047 0.000 0.941 10 K CB 0.914 33.397 32.500 -0.028 0.000 0.966 10 K HN 0.720 nan 8.250 nan 0.000 0.480 11 A N 3.080 125.863 122.820 -0.062 0.000 1.883 11 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 11 A C 2.095 179.642 177.584 -0.061 0.000 1.186 11 A CA 1.504 53.495 52.037 -0.077 0.000 0.624 11 A CB -0.582 18.382 19.000 -0.059 0.000 0.822 11 A HN 0.730 nan 8.150 nan 0.000 0.444 12 I N -0.960 119.584 120.570 -0.043 0.000 2.335 12 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 12 I C 2.467 178.565 176.117 -0.031 0.000 1.129 12 I CA 1.712 62.992 61.300 -0.034 0.000 1.402 12 I CB -0.179 37.804 38.000 -0.027 0.000 1.069 12 I HN 0.225 nan 8.210 nan 0.000 0.424 13 K N 0.758 121.136 120.400 -0.036 0.000 2.148 13 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 13 K C 1.868 178.449 176.600 -0.032 0.000 1.050 13 K CA 1.010 57.275 56.287 -0.036 0.000 0.942 13 K CB -0.205 32.271 32.500 -0.040 0.000 0.724 13 K HN 0.082 nan 8.250 nan 0.000 0.446 14 V N 0.549 120.442 119.914 -0.034 0.000 2.358 14 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 14 V C 2.228 178.370 176.094 0.080 0.000 1.047 14 V CA 1.877 64.182 62.300 0.009 0.000 1.035 14 V CB -0.724 31.060 31.823 -0.065 0.000 0.658 14 V HN 0.427 nan 8.190 nan 0.000 0.452 15 A N 0.135 122.965 122.820 0.015 0.000 1.883 15 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 15 A C 2.441 180.048 177.584 0.039 0.000 1.186 15 A CA 2.246 54.297 52.037 0.024 0.000 0.624 15 A CB -0.866 18.123 19.000 -0.017 0.000 0.822 15 A HN 0.574 nan 8.150 nan 0.000 0.444 16 A N -0.082 122.740 122.820 0.004 0.000 1.902 16 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 16 A C 2.160 179.720 177.584 -0.041 0.000 1.181 16 A CA 2.224 54.252 52.037 -0.015 0.000 0.623 16 A CB -0.467 18.518 19.000 -0.026 0.000 0.818 16 A HN 0.513 nan 8.150 nan 0.000 0.443 17 R N -1.257 119.199 120.500 -0.075 0.000 2.159 17 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 17 R C 0.649 176.710 176.300 -0.399 0.000 1.131 17 R CA 1.707 57.665 56.100 -0.236 0.000 0.982 17 R CB -0.682 29.439 30.300 -0.298 0.000 0.868 17 R HN 0.592 nan 8.270 nan 0.000 0.453 18 Y N -0.991 119.282 120.300 -0.044 0.000 2.555 18 Y HA 0.347 4.897 4.550 -0.000 0.000 0.259 18 Y C 1.195 177.079 175.900 -0.027 0.000 1.179 18 Y CA -0.020 58.059 58.100 -0.035 0.000 1.230 18 Y CB 0.732 39.162 38.460 -0.051 0.000 1.146 18 Y HN 0.256 nan 8.280 nan 0.000 0.526 19 G N 1.389 110.221 108.800 0.053 0.000 2.283 19 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.280 19 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.280 19 G C 0.250 175.173 174.900 0.039 0.000 1.029 19 G CA 0.166 45.285 45.100 0.033 0.000 0.840 19 G HN 0.374 nan 8.290 nan 0.000 0.505 20 R N -0.793 119.736 120.500 0.047 0.000 2.873 20 R HA 0.495 4.835 4.340 -0.000 0.000 0.264 20 R C 0.402 176.702 176.300 -0.000 0.000 1.026 20 R CA -0.902 55.210 56.100 0.020 0.000 1.002 20 R CB 0.956 31.264 30.300 0.013 0.000 1.174 20 R HN 0.395 nan 8.270 nan 0.000 0.488 21 Q N 0.341 120.133 119.800 -0.012 0.000 2.364 21 Q HA 0.049 4.389 4.340 -0.000 0.000 0.267 21 Q C 0.364 176.346 176.000 -0.030 0.000 0.999 21 Q CA 0.160 55.952 55.803 -0.019 0.000 0.886 21 Q CB 0.923 29.651 28.738 -0.018 0.000 1.243 21 Q HN 0.691 nan 8.270 nan 0.000 0.415 22 S N 0.468 116.151 115.700 -0.029 0.000 2.557 22 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 22 S C 0.390 174.968 174.600 -0.036 0.000 0.969 22 S CA -0.299 57.880 58.200 -0.035 0.000 0.927 22 S CB 0.295 63.476 63.200 -0.031 0.000 0.806 22 S HN 0.519 nan 8.310 nan 0.000 0.489 23 D N 2.442 122.822 120.400 -0.033 0.000 2.106 23 D HA -0.114 4.526 4.640 -0.000 0.000 0.191 23 D C 1.977 178.254 176.300 -0.038 0.000 0.997 23 D CA 1.407 55.386 54.000 -0.035 0.000 0.834 23 D CB -0.232 40.551 40.800 -0.028 0.000 0.956 23 D HN 0.351 nan 8.370 nan 0.000 0.448 24 V N 1.025 120.926 119.914 -0.021 0.000 2.270 24 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 24 V C 2.593 178.721 176.094 0.056 0.000 1.043 24 V CA 0.946 63.258 62.300 0.020 0.000 1.014 24 V CB -0.491 31.352 31.823 0.033 0.000 0.645 24 V HN 0.038 nan 8.190 nan 0.000 0.447 25 V N 0.496 120.417 119.914 0.011 0.000 2.490 25 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 25 V C 2.629 178.728 176.094 0.008 0.000 1.061 25 V CA 2.514 64.822 62.300 0.015 0.000 1.064 25 V CB -0.144 31.640 31.823 -0.065 0.000 0.670 25 V HN 0.775 nan 8.190 nan 0.000 0.461 26 E N 0.461 120.644 120.200 -0.029 0.000 2.072 26 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 26 E C 1.887 178.438 176.600 -0.081 0.000 0.985 26 E CA 2.047 58.420 56.400 -0.044 0.000 0.801 26 E CB -0.567 29.105 29.700 -0.047 0.000 0.750 26 E HN 0.648 nan 8.360 nan 0.000 0.452 27 I N -0.331 120.147 120.570 -0.152 0.000 2.194 27 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 27 I C 1.084 176.959 176.117 -0.404 0.000 1.093 27 I CA 1.268 62.369 61.300 -0.330 0.000 1.355 27 I CB -0.177 37.500 38.000 -0.538 0.000 1.046 27 I HN 0.178 nan 8.210 nan 0.000 0.413 28 Y N 0.960 121.249 120.300 -0.019 0.000 2.625 28 Y HA 0.043 4.593 4.550 -0.000 0.000 0.285 28 Y C 2.129 178.020 175.900 -0.015 0.000 1.168 28 Y CA -0.393 57.701 58.100 -0.010 0.000 1.250 28 Y CB -0.740 37.715 38.460 -0.008 0.000 1.130 28 Y HN 0.286 nan 8.280 nan 0.000 0.526 29 Q N -1.024 118.812 119.800 0.061 0.000 2.197 29 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 29 Q C 1.647 177.674 176.000 0.046 0.000 0.984 29 Q CA 2.088 57.911 55.803 0.034 0.000 0.869 29 Q CB -0.539 28.200 28.738 0.002 0.000 0.906 29 Q HN 0.257 nan 8.270 nan 0.000 0.426 30 S N 0.505 116.238 115.700 0.054 0.000 2.399 30 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 30 S C 1.643 176.290 174.600 0.078 0.000 1.022 30 S CA 1.245 59.480 58.200 0.059 0.000 0.983 30 S CB -0.091 63.142 63.200 0.054 0.000 0.803 30 S HN 0.410 nan 8.310 nan 0.000 0.480 31 I N -0.122 120.510 120.570 0.103 0.000 3.854 31 I HA 0.222 4.392 4.170 -0.000 0.000 0.312 31 I C 0.995 177.166 176.117 0.089 0.000 1.273 31 I CA 0.470 61.833 61.300 0.106 0.000 1.298 31 I CB 0.212 38.289 38.000 0.128 0.000 1.071 31 I HN 0.093 nan 8.210 nan 0.000 0.428 32 L N -0.521 120.741 121.223 0.064 0.000 2.388 32 L HA 0.215 4.555 4.340 -0.000 0.000 0.209 32 L C 0.339 177.197 176.870 -0.020 0.000 1.061 32 L CA 0.574 55.416 54.840 0.004 0.000 0.834 32 L CB -0.804 41.231 42.059 -0.039 0.000 1.029 32 L HN 0.010 nan 8.230 nan 0.000 0.473 33 D N 1.809 122.208 120.400 -0.000 0.000 2.488 33 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 33 D C 0.369 176.674 176.300 0.008 0.000 1.138 33 D CA 0.306 54.301 54.000 -0.009 0.000 0.873 33 D CB 0.202 41.008 40.800 0.011 0.000 1.183 33 D HN 0.168 nan 8.370 nan 0.000 0.458 34 E N 1.174 121.350 120.200 -0.040 0.000 2.149 34 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 34 E C -0.537 176.068 176.600 0.007 0.000 1.384 34 E CA 0.304 56.656 56.400 -0.080 0.000 0.698 34 E CB -0.554 29.184 29.700 0.062 0.000 1.086 34 E HN 0.351 nan 8.360 nan 0.000 0.338 35 Q N 0.588 120.388 119.800 0.001 0.000 2.571 35 Q HA 0.098 4.438 4.340 -0.000 0.000 0.222 35 Q C 0.264 176.375 176.000 0.185 0.000 1.167 35 Q CA -0.033 55.861 55.803 0.153 0.000 0.966 35 Q CB 0.212 29.058 28.738 0.179 0.000 1.274 35 Q HN 0.414 nan 8.270 nan 0.000 0.552 36 Y N -0.060 120.381 120.300 0.235 0.000 2.403 36 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 36 Y C 1.157 177.370 175.900 0.522 0.000 1.143 36 Y CA 1.154 59.432 58.100 0.298 0.000 1.257 36 Y CB 0.234 38.821 38.460 0.210 0.000 0.984 36 Y HN 0.510 nan 8.280 nan 0.000 0.550 37 H N -0.525 118.841 119.070 0.493 0.000 2.924 37 H HA 0.499 5.055 4.556 -0.000 0.000 0.333 37 H C -1.762 173.825 175.328 0.431 0.000 0.979 37 H CA -0.704 55.656 56.048 0.519 0.000 1.326 37 H CB 1.178 31.149 29.762 0.348 0.000 1.600 37 H HN -0.272 nan 8.280 nan 0.000 0.520 38 V N 5.898 126.094 119.914 0.470 0.000 2.313 38 V HA 0.080 4.200 4.120 -0.000 0.000 0.278 38 V C 0.204 176.413 176.094 0.192 0.000 1.017 38 V CA -0.876 61.599 62.300 0.291 0.000 0.823 38 V CB 0.994 33.072 31.823 0.425 0.000 1.010 38 V HN 0.701 nan 8.190 nan 0.000 0.443 39 N N 3.617 122.237 118.700 -0.133 0.000 2.406 39 N HA 0.307 5.047 4.740 -0.000 0.000 0.251 39 N C 1.021 176.279 175.510 -0.419 0.000 1.069 39 N CA 0.330 53.255 53.050 -0.207 0.000 0.947 39 N CB 2.007 40.379 38.487 -0.192 0.000 1.111 39 N HN 0.707 nan 8.380 nan 0.000 0.497 40 A N 4.108 126.377 122.820 -0.917 0.000 1.940 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 40 A C 1.287 178.034 177.584 -1.395 0.000 1.176 40 A CA 1.200 52.239 52.037 -1.663 0.000 0.631 40 A CB -0.649 16.956 19.000 -2.326 0.000 0.814 40 A HN 0.674 nan 8.150 nan 0.000 0.446 41 F N 0.800 120.252 119.950 -0.830 0.000 2.722 41 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 41 F C 2.307 177.549 175.800 -0.930 0.000 1.175 41 F CA 1.328 58.769 58.000 -0.932 0.000 1.462 41 F CB -0.721 37.951 39.000 -0.547 0.000 1.111 41 F HN 0.356 nan 8.300 nan 0.000 0.592 42 T N -4.836 109.378 114.554 -0.567 0.000 3.069 42 T HA 0.098 4.447 4.350 -0.000 0.000 0.252 42 T C 0.444 175.054 174.700 -0.149 0.000 1.053 42 T CA -0.246 61.698 62.100 -0.260 0.000 0.964 42 T CB -0.969 67.846 68.868 -0.089 0.000 1.005 42 T HN 0.032 nan 8.240 nan 0.000 0.532 43 F N 1.586 121.478 119.950 -0.097 0.000 2.866 43 F HA -0.110 4.417 4.527 -0.000 0.000 0.254 43 F C -1.942 173.903 175.800 0.075 0.000 1.009 43 F CA -0.506 57.462 58.000 -0.053 0.000 0.907 43 F CB -2.076 36.902 39.000 -0.037 0.000 0.859 43 F HN 0.275 nan 8.300 nan 0.000 0.842 44 P HA 0.180 nan 4.420 nan 0.000 0.276 44 P C 0.165 177.674 177.300 0.350 0.000 1.252 44 P CA -0.445 62.812 63.100 0.263 0.000 0.802 44 P CB 0.896 32.745 31.700 0.248 0.000 1.035 45 R N 0.528 121.191 120.500 0.272 0.000 2.539 45 R HA 0.381 4.721 4.340 -0.000 0.000 0.275 45 R C -0.570 175.936 176.300 0.342 0.000 1.077 45 R CA 0.059 56.306 56.100 0.246 0.000 1.097 45 R CB 0.191 30.522 30.300 0.051 0.000 1.018 45 R HN 0.609 nan 8.270 nan 0.000 0.483 46 Y N 1.339 121.712 120.300 0.122 0.000 2.558 46 Y HA 0.259 4.809 4.550 -0.000 0.000 0.333 46 Y C -2.539 173.240 175.900 -0.201 0.000 1.125 46 Y CA -2.440 55.666 58.100 0.009 0.000 1.039 46 Y CB 2.476 41.005 38.460 0.115 0.000 1.331 46 Y HN 0.435 nan 8.280 nan 0.000 0.456 47 P HA 0.261 nan 4.420 nan 0.000 0.271 47 P C -1.099 175.863 177.300 -0.565 0.000 1.220 47 P CA 0.371 63.145 63.100 -0.543 0.000 0.768 47 P CB 0.457 31.827 31.700 -0.551 0.000 0.848 48 I N 4.445 124.645 120.570 -0.618 0.000 2.533 48 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 48 I C -0.305 175.456 176.117 -0.593 0.000 1.056 48 I CA -0.816 60.082 61.300 -0.670 0.000 1.057 48 I CB 1.999 39.473 38.000 -0.877 0.000 1.240 48 I HN 0.169 nan 8.210 nan 0.000 0.423 49 I N 5.225 125.491 120.570 -0.507 0.000 2.331 49 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 49 I C 0.594 176.566 176.117 -0.241 0.000 0.998 49 I CA 0.014 61.059 61.300 -0.425 0.000 1.267 49 I CB 1.178 38.810 38.000 -0.613 0.000 1.386 49 I HN 0.539 nan 8.210 nan 0.000 0.476 50 T N 2.935 117.381 114.554 -0.180 0.000 2.773 50 T HA 0.202 4.552 4.350 -0.000 0.000 0.278 50 T C 1.171 175.868 174.700 -0.004 0.000 1.011 50 T CA -0.350 61.719 62.100 -0.052 0.000 1.014 50 T CB 1.549 70.357 68.868 -0.099 0.000 1.293 50 T HN 0.631 nan 8.240 nan 0.000 0.554 51 S N -0.016 115.714 115.700 0.049 0.000 2.500 51 S HA -0.016 4.454 4.470 -0.000 0.000 0.239 51 S C 1.216 175.831 174.600 0.024 0.000 0.989 51 S CA 0.361 58.586 58.200 0.042 0.000 0.951 51 S CB -0.356 62.876 63.200 0.053 0.000 0.759 51 S HN 0.619 nan 8.310 nan 0.000 0.523 52 S N 1.087 116.792 115.700 0.009 0.000 2.579 52 S HA 0.105 4.575 4.470 -0.000 0.000 0.275 52 S C 0.497 175.087 174.600 -0.016 0.000 1.345 52 S CA -0.435 57.763 58.200 -0.003 0.000 1.031 52 S CB 0.390 63.581 63.200 -0.016 0.000 0.892 52 S HN 0.277 nan 8.310 nan 0.000 0.529 53 D N 1.501 121.896 120.400 -0.008 0.000 2.348 53 D HA 0.080 4.720 4.640 -0.000 0.000 0.216 53 D C 0.159 176.445 176.300 -0.023 0.000 0.970 53 D CA 0.877 54.872 54.000 -0.008 0.000 0.889 53 D CB 0.093 40.892 40.800 -0.001 0.000 0.912 53 D HN 0.569 nan 8.370 nan 0.000 0.524 54 E N 0.605 120.783 120.200 -0.038 0.000 2.175 54 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 54 E C -0.225 176.311 176.600 -0.105 0.000 0.969 54 E CA -0.636 55.731 56.400 -0.055 0.000 0.796 54 E CB 2.834 32.508 29.700 -0.042 0.000 1.104 54 E HN -0.172 nan 8.360 nan 0.000 0.395 55 V N 3.936 123.778 119.914 -0.121 0.000 2.673 55 V HA -0.073 4.047 4.120 -0.000 0.000 0.303 55 V C 0.703 176.647 176.094 -0.250 0.000 1.046 55 V CA 0.163 62.342 62.300 -0.201 0.000 1.126 55 V CB 0.555 32.269 31.823 -0.181 0.000 0.934 55 V HN 0.520 nan 8.190 nan 0.000 0.487 56 Q N 2.723 122.271 119.800 -0.419 0.000 2.180 56 Q HA 0.629 4.969 4.340 -0.000 0.000 0.241 56 Q C -0.846 174.784 176.000 -0.617 0.000 0.970 56 Q CA -0.643 54.824 55.803 -0.559 0.000 0.919 56 Q CB 2.203 30.351 28.738 -0.983 0.000 1.222 56 Q HN 0.510 nan 8.270 nan 0.000 0.482 57 V N 2.351 121.953 119.914 -0.520 0.000 2.419 57 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 57 V C -1.146 174.905 176.094 -0.072 0.000 1.017 57 V CA -0.448 61.659 62.300 -0.323 0.000 0.844 57 V CB 0.448 32.136 31.823 -0.225 0.000 1.011 57 V HN 0.475 nan 8.190 nan 0.000 0.429 58 F N 1.593 121.547 119.950 0.006 0.000 2.594 58 F HA 0.563 5.090 4.527 -0.000 0.000 0.335 58 F C 0.624 176.645 175.800 0.367 0.000 1.058 58 F CA -1.830 56.272 58.000 0.169 0.000 0.981 58 F CB 1.293 40.442 39.000 0.248 0.000 1.289 58 F HN 0.293 nan 8.300 nan 0.000 0.490 59 N N 0.199 119.242 118.700 0.571 0.000 2.456 59 N HA 0.021 4.761 4.740 -0.000 0.000 0.288 59 N C -1.138 174.567 175.510 0.326 0.000 1.059 59 N CA -0.403 52.913 53.050 0.444 0.000 0.946 59 N CB 1.235 39.901 38.487 0.298 0.000 1.150 59 N HN 0.480 nan 8.380 nan 0.000 0.479 60 W N 1.859 123.091 121.300 -0.114 0.000 2.303 60 W HA 0.359 5.019 4.660 -0.000 0.000 0.318 60 W C 0.395 176.747 176.519 -0.278 0.000 1.362 60 W CA -0.155 56.702 57.345 -0.812 0.000 1.234 60 W CB -0.194 28.929 29.460 -0.561 0.000 1.248 60 W HN 0.667 nan 8.180 nan 0.000 0.546 61 G N 5.984 114.821 108.800 0.062 0.000 2.730 61 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.644 61 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.644 61 G C -1.413 173.492 174.900 0.009 0.000 1.168 61 G CA -0.802 44.349 45.100 0.085 0.000 1.240 61 G HN 0.739 nan 8.290 nan 0.000 0.551 62 L N 2.665 123.921 121.223 0.055 0.000 2.462 62 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 62 L C 0.558 177.364 176.870 -0.105 0.000 1.166 62 L CA -0.204 54.665 54.840 0.049 0.000 0.880 62 L CB 0.198 42.371 42.059 0.189 0.000 1.142 62 L HN 0.416 nan 8.230 nan 0.000 0.473 63 I N 7.651 128.113 120.570 -0.180 0.000 2.359 63 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 63 I C -2.068 173.788 176.117 -0.435 0.000 1.018 63 I CA -2.097 58.941 61.300 -0.436 0.000 1.173 63 I CB 1.135 38.805 38.000 -0.550 0.000 1.326 63 I HN 0.465 nan 8.210 nan 0.000 0.462 64 P HA -0.063 nan 4.420 nan 0.000 0.266 64 P C 0.715 177.608 177.300 -0.678 0.000 1.193 64 P CA -0.034 62.592 63.100 -0.791 0.000 0.770 64 P CB 0.331 31.081 31.700 -1.583 0.000 0.836 65 F N 2.022 121.808 119.950 -0.273 0.000 2.216 65 F HA -0.104 4.422 4.527 -0.000 0.000 0.300 65 F C 1.543 177.416 175.800 0.121 0.000 1.085 65 F CA 0.512 58.533 58.000 0.034 0.000 1.326 65 F CB -1.341 37.703 39.000 0.074 0.000 1.027 65 F HN 0.402 nan 8.300 nan 0.000 0.497 66 W N 1.356 122.169 121.300 -0.811 0.000 2.937 66 W HA 0.350 5.010 4.660 -0.000 0.000 0.245 66 W C -0.108 176.313 176.519 -0.164 0.000 1.306 66 W CA -0.293 56.755 57.345 -0.494 0.000 1.470 66 W CB -1.379 27.639 29.460 -0.735 0.000 1.132 66 W HN -0.258 nan 8.180 nan 0.000 0.675 67 V N 4.078 123.804 119.914 -0.315 0.000 2.617 67 V HA -0.107 4.013 4.120 -0.000 0.000 0.304 67 V C 1.615 177.851 176.094 0.236 0.000 1.040 67 V CA 0.495 62.678 62.300 -0.195 0.000 1.149 67 V CB 0.790 32.129 31.823 -0.806 0.000 0.914 67 V HN 0.127 nan 8.190 nan 0.000 0.487 68 R N 2.445 123.065 120.500 0.200 0.000 2.189 68 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 68 R C 0.811 177.238 176.300 0.212 0.000 1.012 68 R CA 0.703 56.931 56.100 0.214 0.000 1.015 68 R CB 0.105 30.490 30.300 0.143 0.000 0.938 68 R HN 0.776 nan 8.270 nan 0.000 0.472 69 S N -0.600 115.191 115.700 0.151 0.000 2.526 69 S HA 0.259 4.729 4.470 -0.000 0.000 0.293 69 S C 0.654 175.317 174.600 0.105 0.000 1.092 69 S CA -0.862 57.421 58.200 0.139 0.000 0.980 69 S CB 3.066 66.303 63.200 0.062 0.000 1.048 69 S HN 0.135 nan 8.310 nan 0.000 0.483 70 E N 1.337 121.652 120.200 0.191 0.000 2.110 70 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 70 E C 1.620 178.188 176.600 -0.053 0.000 0.988 70 E CA 1.461 57.943 56.400 0.137 0.000 0.804 70 E CB -0.106 29.722 29.700 0.215 0.000 0.745 70 E HN 0.884 nan 8.360 nan 0.000 0.458 71 E N 0.122 120.307 120.200 -0.025 0.000 2.085 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 71 E C 1.433 177.973 176.600 -0.101 0.000 0.994 71 E CA 1.656 58.024 56.400 -0.052 0.000 0.801 71 E CB 0.091 29.777 29.700 -0.023 0.000 0.743 71 E HN 0.275 nan 8.360 nan 0.000 0.453 72 D N -0.128 120.203 120.400 -0.114 0.000 2.149 72 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 72 D C 1.808 177.948 176.300 -0.268 0.000 0.972 72 D CA 1.096 55.007 54.000 -0.149 0.000 0.835 72 D CB -0.262 40.474 40.800 -0.107 0.000 0.966 72 D HN 0.284 nan 8.370 nan 0.000 0.476 73 A N 0.531 123.109 122.820 -0.403 0.000 1.978 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 73 A C 2.324 179.623 177.584 -0.475 0.000 1.170 73 A CA 1.925 53.581 52.037 -0.635 0.000 0.636 73 A CB -0.875 17.482 19.000 -1.071 0.000 0.810 73 A HN 0.189 nan 8.150 nan 0.000 0.448 74 T N -0.070 114.279 114.554 -0.342 0.000 2.746 74 T HA -0.112 4.237 4.350 -0.000 0.000 0.267 74 T C 1.819 176.368 174.700 -0.251 0.000 1.039 74 T CA 1.573 63.497 62.100 -0.294 0.000 1.142 74 T CB -0.177 68.583 68.868 -0.181 0.000 0.866 74 T HN 0.517 nan 8.240 nan 0.000 0.444 75 E N 0.848 120.935 120.200 -0.189 0.000 2.051 75 E HA 0.086 4.436 4.350 -0.000 0.000 0.189 75 E C 2.335 178.856 176.600 -0.132 0.000 0.979 75 E CA 0.563 56.887 56.400 -0.126 0.000 0.803 75 E CB -0.440 29.204 29.700 -0.092 0.000 0.761 75 E HN 0.494 nan 8.360 nan 0.000 0.451 76 I N 0.988 121.446 120.570 -0.186 0.000 2.264 76 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 76 I C 2.713 178.727 176.117 -0.171 0.000 1.111 76 I CA 1.068 62.257 61.300 -0.185 0.000 1.382 76 I CB -0.269 37.558 38.000 -0.288 0.000 1.060 76 I HN 0.018 nan 8.210 nan 0.000 0.418 77 R N 1.436 121.781 120.500 -0.259 0.000 2.139 77 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 77 R C 0.962 177.248 176.300 -0.024 0.000 1.145 77 R CA 1.229 57.171 56.100 -0.262 0.000 0.976 77 R CB 0.020 29.968 30.300 -0.586 0.000 0.866 77 R HN 0.310 nan 8.270 nan 0.000 0.449 81 L N 0.562 121.912 121.223 0.211 0.000 2.201 81 L HA 0.281 4.621 4.340 -0.000 0.000 0.212 81 L C 0.546 177.568 176.870 0.254 0.000 1.105 81 L CA 0.811 55.739 54.840 0.146 0.000 0.775 81 L CB -0.224 41.791 42.059 -0.074 0.000 0.913 81 L HN 0.312 nan 8.230 nan 0.000 0.440 82 N N -0.831 117.965 118.700 0.161 0.000 2.321 82 N HA 0.645 5.385 4.740 -0.000 0.000 0.290 82 N C -1.088 174.400 175.510 -0.037 0.000 1.212 82 N CA -0.334 52.719 53.050 0.005 0.000 0.767 82 N CB 2.129 40.533 38.487 -0.137 0.000 1.494 82 N HN -0.099 nan 8.380 nan 0.000 0.479 83 A N 1.078 123.763 122.820 -0.225 0.000 2.385 83 A HA 0.502 4.822 4.320 -0.000 0.000 0.290 83 A C -0.395 177.049 177.584 -0.235 0.000 1.094 83 A CA -0.664 51.088 52.037 -0.474 0.000 0.729 83 A CB 0.784 19.006 19.000 -1.297 0.000 1.194 83 A HN 0.541 nan 8.150 nan 0.000 0.442 84 R N 1.641 122.104 120.500 -0.061 0.000 2.484 84 R HA 0.246 4.586 4.340 -0.000 0.000 0.293 84 R C 1.432 177.711 176.300 -0.035 0.000 1.023 84 R CA 0.497 56.590 56.100 -0.012 0.000 1.037 84 R CB 0.925 31.263 30.300 0.064 0.000 0.951 84 R HN 0.875 nan 8.270 nan 0.000 0.418 85 A N 3.576 126.376 122.820 -0.034 0.000 1.902 85 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 85 A C 1.520 179.124 177.584 0.034 0.000 1.181 85 A CA 1.909 53.932 52.037 -0.024 0.000 0.623 85 A CB -0.373 18.631 19.000 0.007 0.000 0.818 85 A HN 0.899 nan 8.150 nan 0.000 0.443 86 D N -0.478 119.962 120.400 0.067 0.000 2.263 86 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 86 D C 1.294 177.674 176.300 0.132 0.000 0.971 86 D CA 1.815 55.879 54.000 0.107 0.000 0.867 86 D CB -0.745 40.107 40.800 0.086 0.000 0.929 86 D HN 0.490 nan 8.370 nan 0.000 0.492 87 T N -3.510 111.112 114.554 0.114 0.000 3.111 87 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 87 T C 1.576 176.360 174.700 0.141 0.000 0.983 87 T CA -0.480 61.704 62.100 0.139 0.000 0.900 87 T CB -0.736 68.210 68.868 0.131 0.000 1.132 87 T HN 0.162 nan 8.240 nan 0.000 0.531 88 I N 0.335 120.930 120.570 0.041 0.000 2.423 88 I HA -0.036 4.134 4.170 -0.000 0.000 0.254 88 I C 1.089 177.148 176.117 -0.096 0.000 1.151 88 I CA 1.391 62.664 61.300 -0.044 0.000 1.421 88 I CB -0.076 37.743 38.000 -0.302 0.000 1.079 88 I HN 0.219 nan 8.210 nan 0.000 0.431 89 F N 0.615 120.651 119.950 0.142 0.000 2.710 89 F HA 0.012 4.538 4.527 -0.000 0.000 0.298 89 F C 2.141 178.004 175.800 0.105 0.000 1.137 89 F CA 0.625 58.694 58.000 0.114 0.000 1.444 89 F CB -0.162 38.887 39.000 0.082 0.000 1.111 89 F HN 0.119 nan 8.300 nan 0.000 0.580 90 E N -0.375 119.967 120.200 0.236 0.000 2.206 90 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 90 E C 0.511 177.178 176.600 0.112 0.000 0.935 90 E CA -0.054 56.441 56.400 0.159 0.000 0.875 90 E CB 0.084 29.865 29.700 0.135 0.000 0.841 90 E HN 0.124 nan 8.360 nan 0.000 0.477 91 K N 2.130 122.604 120.400 0.122 0.000 2.484 91 K HA -0.003 4.317 4.320 -0.000 0.000 0.280 91 K C -1.997 174.612 176.600 0.014 0.000 1.013 91 K CA -0.933 55.383 56.287 0.049 0.000 1.029 91 K CB 0.531 33.058 32.500 0.045 0.000 0.902 91 K HN -0.114 nan 8.250 nan 0.000 0.481 92 P HA -0.127 nan 4.420 nan 0.000 0.219 92 P C 0.655 178.074 177.300 0.198 0.000 1.146 92 P CA 1.141 64.236 63.100 -0.009 0.000 0.808 92 P CB 0.340 31.901 31.700 -0.231 0.000 0.779 93 S N -1.691 113.993 115.700 -0.026 0.000 2.428 93 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 93 S C 0.937 175.412 174.600 -0.209 0.000 1.014 93 S CA 1.122 59.177 58.200 -0.242 0.000 0.957 93 S CB -0.623 62.070 63.200 -0.845 0.000 0.784 93 S HN 0.166 nan 8.310 nan 0.000 0.499 94 F N 0.787 120.819 119.950 0.136 0.000 2.784 94 F HA 0.317 4.844 4.527 -0.000 0.000 0.323 94 F C 1.854 177.699 175.800 0.075 0.000 1.085 94 F CA -0.820 57.228 58.000 0.081 0.000 1.196 94 F CB -0.455 38.561 39.000 0.027 0.000 1.053 94 F HN 0.038 nan 8.300 nan 0.000 0.578 95 R N 1.077 121.731 120.500 0.257 0.000 2.127 95 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 95 R C 1.207 177.627 176.300 0.199 0.000 1.134 95 R CA 1.970 58.198 56.100 0.212 0.000 0.975 95 R CB -0.671 29.741 30.300 0.186 0.000 0.865 95 R HN 0.314 nan 8.270 nan 0.000 0.447 96 E N 0.499 120.834 120.200 0.225 0.000 2.140 96 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 96 E C -0.847 175.802 176.600 0.083 0.000 0.973 96 E CA 0.082 56.580 56.400 0.164 0.000 0.829 96 E CB -0.208 29.621 29.700 0.216 0.000 0.781 96 E HN 0.371 nan 8.360 nan 0.000 0.466 97 P HA -0.088 nan 4.420 nan 0.000 0.219 97 P C 0.403 177.679 177.300 -0.039 0.000 1.150 97 P CA 0.837 63.928 63.100 -0.015 0.000 0.814 97 P CB -0.136 31.586 31.700 0.037 0.000 0.787 101 K N 2.003 122.257 120.400 -0.244 0.000 3.084 101 K HA 0.340 4.660 4.320 -0.000 0.000 0.172 101 K C -0.442 175.995 176.600 -0.271 0.000 1.078 101 K CA -0.204 55.795 56.287 -0.480 0.000 0.875 101 K CB 1.441 33.301 32.500 -1.067 0.000 1.064 101 K HN -0.075 nan 8.250 nan 0.000 0.597 102 R N 0.537 120.984 120.500 -0.087 0.000 2.500 102 R HA 0.464 4.804 4.340 -0.000 0.000 0.275 102 R C 0.191 176.662 176.300 0.285 0.000 1.051 102 R CA -0.390 55.706 56.100 -0.007 0.000 1.088 102 R CB 0.869 30.833 30.300 -0.561 0.000 1.063 102 R HN 0.544 nan 8.270 nan 0.000 0.511 103 C N -0.423 119.163 119.300 0.476 0.000 3.332 103 C HA 0.664 5.124 4.460 -0.000 0.000 0.329 103 C C -0.600 174.605 174.990 0.359 0.000 1.434 103 C CA -1.108 58.137 59.018 0.378 0.000 1.314 103 C CB 0.544 28.468 27.740 0.308 0.000 1.664 103 C HN 0.760 nan 8.230 nan 0.000 0.457 104 I N 1.568 122.178 120.570 0.067 0.000 2.404 104 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 104 I C -0.603 175.360 176.117 -0.258 0.000 0.992 104 I CA -0.620 60.622 61.300 -0.097 0.000 1.149 104 I CB 2.016 39.912 38.000 -0.174 0.000 1.315 104 I HN 0.569 nan 8.210 nan 0.000 0.446 105 V N 8.403 128.172 119.914 -0.242 0.000 2.304 105 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 105 V C -1.891 174.079 176.094 -0.207 0.000 1.036 105 V CA -1.587 60.540 62.300 -0.288 0.000 0.840 105 V CB 0.594 32.228 31.823 -0.315 0.000 1.036 105 V HN 0.583 nan 8.190 nan 0.000 0.466 106 P HA 0.209 nan 4.420 nan 0.000 0.269 106 P C -0.312 176.885 177.300 -0.171 0.000 1.215 106 P CA 0.260 63.278 63.100 -0.138 0.000 0.780 106 P CB 1.401 33.032 31.700 -0.115 0.000 0.898 107 S N -0.400 115.055 115.700 -0.408 0.000 2.547 107 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 107 S C 0.059 174.189 174.600 -0.784 0.000 1.150 107 S CA -0.318 57.537 58.200 -0.576 0.000 0.850 107 S CB 1.304 64.030 63.200 -0.789 0.000 1.118 107 S HN 0.493 nan 8.310 nan 0.000 0.461 108 T N 1.702 116.018 114.554 -0.397 0.000 3.085 108 T HA 0.600 4.950 4.350 -0.000 0.000 0.264 108 T C 0.483 175.211 174.700 0.047 0.000 1.019 108 T CA 0.867 62.865 62.100 -0.170 0.000 0.910 108 T CB -0.752 68.086 68.868 -0.051 0.000 1.059 108 T HN 1.730 nan 8.240 nan 0.000 0.542 109 G N 0.660 109.449 108.800 -0.019 0.000 2.347 109 G HA2 0.377 4.337 3.960 -0.000 0.000 0.321 109 G HA3 0.377 4.337 3.960 -0.000 0.000 0.321 109 G C -1.785 173.139 174.900 0.040 0.000 1.412 109 G CA -0.365 44.797 45.100 0.102 0.000 0.990 109 G HN 0.564 nan 8.290 nan 0.000 0.637 110 Y N -1.612 118.491 120.300 -0.328 0.000 2.655 110 Y HA 0.870 5.420 4.550 -0.000 0.000 0.336 110 Y C -1.334 174.245 175.900 -0.535 0.000 1.154 110 Y CA -2.658 55.237 58.100 -0.342 0.000 1.055 110 Y CB 0.976 39.421 38.460 -0.024 0.000 1.295 110 Y HN 0.605 nan 8.280 nan 0.000 0.465 111 F N 1.025 121.067 119.950 0.153 0.000 2.480 111 F HA 0.711 5.238 4.527 0.000 0.000 0.329 111 F C -0.152 175.605 175.800 -0.073 0.000 1.091 111 F CA -0.702 57.205 58.000 -0.155 0.000 0.972 111 F CB 1.849 40.685 39.000 -0.274 0.000 1.150 111 F HN 0.408 nan 8.300 nan 0.000 0.467 112 E N 1.508 121.637 120.200 -0.118 0.000 2.372 112 E HA 0.217 4.567 4.350 -0.000 0.000 0.279 112 E C -1.710 174.886 176.600 -0.005 0.000 0.946 112 E CA -0.596 55.861 56.400 0.095 0.000 0.769 112 E CB 2.698 32.476 29.700 0.130 0.000 1.230 112 E HN 0.569 nan 8.360 nan 0.000 0.442 113 W N 1.781 123.237 121.300 0.259 0.000 2.529 113 W HA 0.406 5.066 4.660 -0.000 0.000 0.321 113 W C 0.463 177.137 176.519 0.258 0.000 1.047 113 W CA -0.686 56.829 57.345 0.283 0.000 1.216 113 W CB 1.959 31.591 29.460 0.285 0.000 1.357 113 W HN 0.244 nan 8.180 nan 0.000 0.489 114 R N 3.030 123.792 120.500 0.436 0.000 2.297 114 R HA 0.285 4.625 4.340 -0.000 0.000 0.308 114 R C -0.463 176.063 176.300 0.377 0.000 1.029 114 R CA -0.229 56.012 56.100 0.235 0.000 0.929 114 R CB 0.733 31.070 30.300 0.062 0.000 1.046 114 R HN 0.607 nan 8.270 nan 0.000 0.461 115 H N 2.710 121.807 119.070 0.044 0.000 2.467 115 H HA 0.227 4.783 4.556 -0.000 0.000 0.331 115 H C -0.533 174.801 175.328 0.009 0.000 1.120 115 H CA -0.769 55.304 56.048 0.041 0.000 1.270 115 H CB 1.591 31.367 29.762 0.023 0.000 1.466 115 H HN 0.614 nan 8.280 nan 0.000 0.504 116 E N 2.422 122.701 120.200 0.132 0.000 2.565 116 E HA 0.359 4.709 4.350 -0.000 0.000 0.343 116 E C 0.026 176.658 176.600 0.054 0.000 0.968 116 E CA -0.397 56.049 56.400 0.077 0.000 0.773 116 E CB 0.868 30.607 29.700 0.065 0.000 1.513 116 E HN 0.927 nan 8.360 nan 0.000 0.384 117 G N 2.874 111.702 108.800 0.047 0.000 2.527 117 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.262 117 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.262 117 G C 0.729 175.634 174.900 0.008 0.000 1.153 117 G CA 0.504 45.620 45.100 0.027 0.000 0.954 117 G HN 1.173 nan 8.290 nan 0.000 0.552 118 A N 0.097 122.911 122.820 -0.009 0.000 2.348 118 A HA 0.438 4.758 4.320 -0.000 0.000 0.224 118 A C 0.843 178.390 177.584 -0.061 0.000 1.227 118 A CA 0.632 52.644 52.037 -0.041 0.000 0.885 118 A CB -0.076 18.905 19.000 -0.033 0.000 0.933 118 A HN 0.553 nan 8.150 nan 0.000 0.506 119 N N 1.200 119.884 118.700 -0.026 0.000 2.488 119 N HA 0.255 4.995 4.740 -0.000 0.000 0.274 119 N C -0.685 174.814 175.510 -0.017 0.000 1.111 119 N CA 0.242 53.287 53.050 -0.008 0.000 0.974 119 N CB 1.126 39.632 38.487 0.032 0.000 1.089 119 N HN 0.050 nan 8.380 nan 0.000 0.465 120 K N 2.321 122.719 120.400 -0.003 0.000 2.389 120 K HA 0.397 4.717 4.320 -0.000 0.000 0.261 120 K C -0.683 176.086 176.600 0.281 0.000 1.014 120 K CA -0.376 55.951 56.287 0.067 0.000 0.920 120 K CB 0.566 33.020 32.500 -0.077 0.000 1.149 120 K HN 0.530 nan 8.250 nan 0.000 0.444 121 I N 6.360 127.129 120.570 0.333 0.000 2.312 121 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 121 I C -2.363 173.937 176.117 0.304 0.000 1.008 121 I CA -2.466 59.003 61.300 0.281 0.000 1.226 121 I CB 1.270 39.405 38.000 0.225 0.000 1.371 121 I HN 0.502 nan 8.210 nan 0.000 0.468 122 P HA 0.203 nan 4.420 nan 0.000 0.285 122 P C -1.807 175.326 177.300 -0.277 0.000 1.259 122 P CA 0.126 63.039 63.100 -0.311 0.000 0.794 122 P CB 0.756 32.285 31.700 -0.285 0.000 0.940 123 Y N 1.705 121.788 120.300 -0.362 0.000 2.485 123 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 123 Y C -0.152 175.557 175.900 -0.319 0.000 0.998 123 Y CA -0.651 57.286 58.100 -0.270 0.000 1.059 123 Y CB 1.935 40.279 38.460 -0.192 0.000 1.234 123 Y HN 0.312 nan 8.280 nan 0.000 0.461 124 Y N 4.022 124.084 120.300 -0.395 0.000 2.328 124 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 124 Y C -1.247 174.413 175.900 -0.400 0.000 0.966 124 Y CA -1.608 56.167 58.100 -0.542 0.000 1.136 124 Y CB 0.441 38.473 38.460 -0.715 0.000 1.170 124 Y HN 0.475 nan 8.280 nan 0.000 0.470 125 I N 8.609 128.638 120.570 -0.902 0.000 2.404 125 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 125 I C -1.110 174.607 176.117 -0.667 0.000 0.992 125 I CA -0.931 59.908 61.300 -0.768 0.000 1.149 125 I CB 1.149 38.561 38.000 -0.981 0.000 1.315 125 I HN 0.638 nan 8.210 nan 0.000 0.446 126 Y N 3.694 123.657 120.300 -0.563 0.000 2.728 126 Y HA 0.782 5.332 4.550 -0.000 0.000 0.330 126 Y C -1.304 174.410 175.900 -0.310 0.000 1.234 126 Y CA -1.536 56.359 58.100 -0.341 0.000 1.070 126 Y CB 0.616 38.911 38.460 -0.276 0.000 1.300 126 Y HN 0.112 nan 8.280 nan 0.000 0.467 127 V N 2.277 122.073 119.914 -0.197 0.000 2.398 127 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 127 V C -0.297 175.810 176.094 0.021 0.000 1.026 127 V CA -1.329 60.809 62.300 -0.271 0.000 0.868 127 V CB 1.125 32.657 31.823 -0.484 0.000 0.982 127 V HN 0.657 nan 8.190 nan 0.000 0.443 128 K N 4.071 124.451 120.400 -0.034 0.000 2.472 128 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 128 K C 0.220 176.881 176.600 0.101 0.000 1.028 128 K CA 0.316 56.643 56.287 0.068 0.000 1.045 128 K CB 0.008 32.514 32.500 0.009 0.000 0.902 128 K HN 0.769 nan 8.250 nan 0.000 0.478 129 D N 2.183 122.663 120.400 0.133 0.000 2.751 129 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 129 D C -0.484 175.872 176.300 0.093 0.000 1.149 129 D CA 1.164 55.223 54.000 0.098 0.000 0.682 129 D CB -0.693 40.146 40.800 0.065 0.000 1.068 129 D HN 0.671 nan 8.370 nan 0.000 0.429 130 E N -0.632 119.644 120.200 0.127 0.000 2.908 130 E HA 0.176 4.526 4.350 -0.000 0.000 0.291 130 E C -2.020 174.682 176.600 0.170 0.000 1.154 130 E CA -1.564 54.912 56.400 0.127 0.000 0.784 130 E CB 1.271 31.053 29.700 0.138 0.000 1.500 130 E HN -0.169 nan 8.360 nan 0.000 0.382 131 P HA -0.157 nan 4.420 nan 0.000 0.217 131 P C 0.009 177.352 177.300 0.072 0.000 1.158 131 P CA 1.331 64.483 63.100 0.087 0.000 0.887 131 P CB 0.279 31.999 31.700 0.033 0.000 0.792 132 I N -1.405 119.181 120.570 0.028 0.000 2.418 132 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 132 I C -0.269 175.858 176.117 0.016 0.000 1.008 132 I CA -1.282 59.986 61.300 -0.053 0.000 1.104 132 I CB 1.304 39.252 38.000 -0.087 0.000 1.264 132 I HN -0.180 nan 8.210 nan 0.000 0.438 133 F N 3.399 123.335 119.950 -0.023 0.000 2.594 133 F HA 0.833 5.360 4.527 -0.000 0.000 0.335 133 F C -0.063 175.728 175.800 -0.016 0.000 1.058 133 F CA -0.761 57.207 58.000 -0.054 0.000 0.981 133 F CB 0.907 39.827 39.000 -0.133 0.000 1.289 133 F HN 0.227 nan 8.300 nan 0.000 0.490 137 G N 0.031 108.893 108.800 0.102 0.000 2.766 137 G HA2 0.918 4.878 3.960 -0.000 0.000 0.288 137 G HA3 0.918 4.878 3.960 -0.000 0.000 0.288 137 G C -0.810 174.304 174.900 0.356 0.000 1.408 137 G CA -0.096 45.119 45.100 0.191 0.000 0.852 137 G HN 1.775 nan 8.290 nan 0.000 0.487 138 I N -2.069 118.674 120.570 0.289 0.000 2.894 138 I HA 0.822 4.992 4.170 -0.000 0.000 0.302 138 I C -1.113 175.226 176.117 0.370 0.000 1.188 138 I CA -1.472 59.984 61.300 0.260 0.000 1.014 138 I CB 2.460 40.528 38.000 0.113 0.000 1.242 138 I HN 0.717 nan 8.210 nan 0.000 0.430 139 Y N 0.350 120.763 120.300 0.189 0.000 2.669 139 Y HA 0.900 5.450 4.550 -0.000 0.000 0.335 139 Y C -1.613 174.332 175.900 0.075 0.000 1.116 139 Y CA -0.893 57.300 58.100 0.155 0.000 1.081 139 Y CB 1.547 40.079 38.460 0.120 0.000 1.297 139 Y HN 0.656 nan 8.280 nan 0.000 0.484 140 D N -0.449 120.023 120.400 0.120 0.000 2.622 140 D HA 0.447 5.087 4.640 -0.000 0.000 0.255 140 D C -1.783 174.575 176.300 0.096 0.000 1.246 140 D CA -0.745 53.280 54.000 0.043 0.000 0.795 140 D CB 2.096 42.950 40.800 0.090 0.000 1.369 140 D HN 0.771 nan 8.370 nan 0.000 0.425 141 R N 0.257 120.829 120.500 0.119 0.000 2.599 141 R HA 0.759 5.099 4.340 -0.000 0.000 0.295 141 R C -1.373 175.077 176.300 0.250 0.000 0.963 141 R CA -0.923 55.262 56.100 0.141 0.000 0.883 141 R CB 1.273 31.627 30.300 0.090 0.000 1.171 141 R HN 0.389 nan 8.270 nan 0.000 0.450 142 W N 4.720 126.049 121.300 0.048 0.000 2.839 142 W HA 0.522 5.182 4.660 -0.000 0.000 0.334 142 W C -1.966 174.598 176.519 0.074 0.000 1.064 142 W CA -1.720 55.642 57.345 0.029 0.000 1.236 142 W CB 1.779 31.192 29.460 -0.078 0.000 1.405 142 W HN 0.642 nan 8.180 nan 0.000 0.478 143 L N 6.994 127.821 121.223 -0.660 0.000 2.272 143 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 143 L C -0.177 175.936 176.870 -1.262 0.000 1.032 143 L CA -0.058 54.372 54.840 -0.684 0.000 0.810 143 L CB 0.851 42.724 42.059 -0.311 0.000 1.205 143 L HN 0.437 nan 8.230 nan 0.000 0.422 144 D N 4.331 124.016 120.400 -1.192 0.000 2.344 144 D HA 0.012 4.652 4.640 -0.000 0.000 0.253 144 D C 0.860 176.916 176.300 -0.406 0.000 1.255 144 D CA -0.063 53.315 54.000 -1.037 0.000 0.894 144 D CB 0.967 41.413 40.800 -0.590 0.000 1.067 144 D HN 0.480 nan 8.370 nan 0.000 0.492 145 K N 2.828 123.072 120.400 -0.259 0.000 2.034 145 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 145 K C 0.911 177.470 176.600 -0.068 0.000 1.051 145 K CA 1.346 57.567 56.287 -0.110 0.000 0.931 145 K CB 0.045 32.530 32.500 -0.026 0.000 0.715 145 K HN 0.584 nan 8.250 nan 0.000 0.446 146 D N -0.839 119.539 120.400 -0.036 0.000 2.317 146 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 146 D C 1.294 177.585 176.300 -0.016 0.000 0.966 146 D CA 0.884 54.878 54.000 -0.011 0.000 0.876 146 D CB 0.249 41.060 40.800 0.018 0.000 0.927 146 D HN 0.248 nan 8.370 nan 0.000 0.519 147 T N -1.334 113.197 114.554 -0.037 0.000 3.018 147 T HA 0.274 4.624 4.350 -0.000 0.000 0.246 147 T C 1.615 176.290 174.700 -0.042 0.000 1.026 147 T CA 0.672 62.760 62.100 -0.020 0.000 1.081 147 T CB 1.117 69.995 68.868 0.016 0.000 0.970 147 T HN 0.247 nan 8.240 nan 0.000 0.475 148 G N 2.018 110.768 108.800 -0.085 0.000 2.205 148 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 148 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 148 G C -0.007 174.838 174.900 -0.092 0.000 0.980 148 G CA 0.292 45.341 45.100 -0.085 0.000 0.632 148 G HN 0.577 nan 8.290 nan 0.000 0.533 149 E N 0.759 120.910 120.200 -0.081 0.000 2.344 149 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 149 E C -0.085 176.455 176.600 -0.100 0.000 1.021 149 E CA -0.314 56.037 56.400 -0.082 0.000 0.887 149 E CB 0.374 30.067 29.700 -0.011 0.000 0.997 149 E HN 0.265 nan 8.360 nan 0.000 0.429 150 E N 3.013 123.134 120.200 -0.132 0.000 2.146 150 E HA 0.199 4.549 4.350 -0.000 0.000 0.282 150 E C -1.631 174.916 176.600 -0.089 0.000 0.989 150 E CA -0.419 55.939 56.400 -0.070 0.000 0.799 150 E CB 0.531 30.199 29.700 -0.053 0.000 1.088 150 E HN 0.405 nan 8.360 nan 0.000 0.397 151 H N 2.414 121.506 119.070 0.036 0.000 2.492 151 H HA 0.444 4.999 4.556 -0.000 0.000 0.345 151 H C -0.566 174.813 175.328 0.085 0.000 1.136 151 H CA -0.644 55.474 56.048 0.117 0.000 1.202 151 H CB 1.376 31.294 29.762 0.259 0.000 1.524 151 H HN 0.427 nan 8.280 nan 0.000 0.506 152 E N 1.630 121.907 120.200 0.128 0.000 2.185 152 E HA 0.352 4.702 4.350 -0.000 0.000 0.261 152 E C -0.776 175.803 176.600 -0.034 0.000 0.879 152 E CA -0.752 55.589 56.400 -0.099 0.000 0.756 152 E CB 1.610 31.095 29.700 -0.357 0.000 1.152 152 E HN 0.766 nan 8.360 nan 0.000 0.416 153 T N -0.376 114.186 114.554 0.014 0.000 2.887 153 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 153 T C -0.595 174.304 174.700 0.332 0.000 1.087 153 T CA -0.854 61.364 62.100 0.197 0.000 1.009 153 T CB 1.057 69.999 68.868 0.123 0.000 1.203 153 T HN 0.341 nan 8.240 nan 0.000 0.518 154 F N -1.373 118.723 119.950 0.243 0.000 2.650 154 F HA 0.899 5.426 4.527 -0.000 0.000 0.320 154 F C -0.702 175.237 175.800 0.231 0.000 1.091 154 F CA -1.165 56.984 58.000 0.249 0.000 0.962 154 F CB 1.651 40.812 39.000 0.269 0.000 1.363 154 F HN 0.790 nan 8.300 nan 0.000 0.482 155 S N 1.010 116.893 115.700 0.305 0.000 2.549 155 S HA 0.735 5.204 4.470 -0.000 0.000 0.280 155 S C -1.231 173.461 174.600 0.153 0.000 1.109 155 S CA -0.732 57.558 58.200 0.150 0.000 0.905 155 S CB 1.110 64.349 63.200 0.064 0.000 1.081 155 S HN 0.670 nan 8.310 nan 0.000 0.477 156 I N 4.181 124.794 120.570 0.072 0.000 2.353 156 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 156 I C -0.182 175.873 176.117 -0.103 0.000 0.992 156 I CA -0.629 60.652 61.300 -0.032 0.000 1.268 156 I CB 1.260 39.200 38.000 -0.100 0.000 1.387 156 I HN 0.554 nan 8.210 nan 0.000 0.478 157 I N 5.341 125.833 120.570 -0.130 0.000 2.519 157 I HA 0.189 4.358 4.170 -0.000 0.000 0.287 157 I C 0.648 176.670 176.117 -0.158 0.000 1.047 157 I CA -0.051 61.153 61.300 -0.161 0.000 1.381 157 I CB 1.319 39.242 38.000 -0.128 0.000 1.417 157 I HN 0.621 nan 8.210 nan 0.000 0.540 158 T N 0.971 115.443 114.554 -0.137 0.000 2.942 158 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 158 T C -0.365 174.294 174.700 -0.069 0.000 1.044 158 T CA -0.680 61.352 62.100 -0.114 0.000 1.023 158 T CB 2.291 71.096 68.868 -0.105 0.000 1.123 158 T HN 0.642 nan 8.240 nan 0.000 0.512 159 T N -0.363 114.161 114.554 -0.049 0.000 2.778 159 T HA 0.483 4.833 4.350 -0.000 0.000 0.293 159 T C -1.391 173.314 174.700 0.009 0.000 1.144 159 T CA -0.649 61.443 62.100 -0.013 0.000 1.010 159 T CB 1.202 70.064 68.868 -0.012 0.000 1.325 159 T HN 0.781 nan 8.240 nan 0.000 0.515 160 D N 1.892 122.306 120.400 0.023 0.000 2.361 160 D HA 0.374 5.014 4.640 -0.000 0.000 0.239 160 D C 0.733 177.056 176.300 0.038 0.000 1.200 160 D CA 0.051 54.072 54.000 0.035 0.000 0.915 160 D CB 0.510 41.326 40.800 0.028 0.000 1.170 160 D HN 0.670 nan 8.370 nan 0.000 0.444 161 T N -1.494 113.093 114.554 0.056 0.000 2.770 161 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 161 T C 0.137 174.863 174.700 0.043 0.000 0.981 161 T CA -0.901 61.235 62.100 0.060 0.000 0.955 161 T CB 0.456 69.381 68.868 0.095 0.000 1.060 161 T HN 0.627 nan 8.240 nan 0.000 0.531 162 N N -1.156 117.568 118.700 0.040 0.000 2.966 162 N HA 0.313 5.053 4.740 -0.000 0.000 0.314 162 N C 0.843 176.368 175.510 0.025 0.000 1.397 162 N CA -0.942 52.122 53.050 0.023 0.000 0.776 162 N CB 1.124 39.621 38.487 0.018 0.000 1.576 162 N HN 0.398 nan 8.380 nan 0.000 0.592 163 S N 0.090 115.795 115.700 0.008 0.000 2.369 163 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 163 S C 1.773 176.383 174.600 0.017 0.000 1.043 163 S CA 1.523 59.728 58.200 0.009 0.000 1.074 163 S CB -0.633 62.556 63.200 -0.017 0.000 0.962 163 S HN 0.524 nan 8.310 nan 0.000 0.433 164 L N 1.933 123.150 121.223 -0.011 0.000 1.976 164 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 164 L C 2.683 179.548 176.870 -0.008 0.000 1.071 164 L CA 2.577 57.401 54.840 -0.027 0.000 0.746 164 L CB -1.563 40.456 42.059 -0.068 0.000 0.890 164 L HN 0.549 nan 8.230 nan 0.000 0.432 165 T N -4.164 110.389 114.554 -0.002 0.000 2.962 165 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 165 T C 1.660 176.382 174.700 0.038 0.000 1.088 165 T CA 1.248 63.355 62.100 0.011 0.000 1.127 165 T CB -0.618 68.283 68.868 0.056 0.000 0.883 165 T HN 0.388 nan 8.240 nan 0.000 0.493 166 D N 0.031 120.477 120.400 0.075 0.000 2.183 166 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 166 D C 1.588 177.956 176.300 0.114 0.000 0.969 166 D CA 0.502 54.580 54.000 0.130 0.000 0.842 166 D CB -0.350 40.530 40.800 0.132 0.000 0.957 166 D HN 0.569 nan 8.370 nan 0.000 0.484 167 Y N 0.254 120.534 120.300 -0.034 0.000 2.263 167 Y HA 0.023 4.573 4.550 -0.000 0.000 0.292 167 Y C 1.910 177.725 175.900 -0.142 0.000 1.130 167 Y CA 1.261 59.324 58.100 -0.063 0.000 1.179 167 Y CB 0.010 38.424 38.460 -0.077 0.000 0.998 167 Y HN -0.040 nan 8.280 nan 0.000 0.532 168 I N -0.273 120.198 120.570 -0.166 0.000 2.162 168 I HA -0.182 3.988 4.170 -0.000 0.000 0.238 168 I C 0.713 176.710 176.117 -0.200 0.000 1.076 168 I CA 1.414 62.496 61.300 -0.364 0.000 1.353 168 I CB -0.286 37.446 38.000 -0.447 0.000 1.063 168 I HN 0.043 nan 8.210 nan 0.000 0.408 169 D N 1.770 122.103 120.400 -0.111 0.000 2.713 169 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 169 D C 0.612 176.757 176.300 -0.257 0.000 1.136 169 D CA -0.106 53.835 54.000 -0.099 0.000 1.010 169 D CB -0.425 40.370 40.800 -0.008 0.000 1.084 169 D HN 0.267 nan 8.370 nan 0.000 0.495 170 N N 0.512 119.035 118.700 -0.296 0.000 2.434 170 N HA -0.090 4.650 4.740 -0.000 0.000 0.196 170 N C 0.782 175.969 175.510 -0.538 0.000 1.183 170 N CA 0.371 53.195 53.050 -0.378 0.000 0.849 170 N CB 0.001 38.364 38.487 -0.206 0.000 0.992 170 N HN 0.271 nan 8.380 nan 0.000 0.460 171 T N -3.692 110.523 114.554 -0.565 0.000 2.989 171 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 171 T C 1.389 175.893 174.700 -0.327 0.000 0.981 171 T CA -0.125 61.720 62.100 -0.425 0.000 0.980 171 T CB 0.285 68.868 68.868 -0.475 0.000 1.133 171 T HN -0.103 nan 8.240 nan 0.000 0.489 172 K N 0.251 120.470 120.400 -0.301 0.000 2.399 172 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 172 K C -0.082 176.521 176.600 0.004 0.000 1.103 172 K CA 0.192 56.433 56.287 -0.076 0.000 0.986 172 K CB 0.065 32.584 32.500 0.032 0.000 0.952 172 K HN 0.462 nan 8.250 nan 0.000 0.541 173 H N 0.846 119.928 119.070 0.020 0.000 2.770 173 H HA -0.155 4.401 4.556 -0.000 0.000 0.309 173 H C -0.074 175.269 175.328 0.025 0.000 1.206 173 H CA 0.701 56.760 56.048 0.019 0.000 1.147 173 H CB -1.081 28.690 29.762 0.014 0.000 1.422 173 H HN 0.143 nan 8.280 nan 0.000 0.420 177 A N 2.051 124.756 122.820 -0.191 0.000 2.457 177 A HA 0.526 4.846 4.320 -0.000 0.000 0.298 177 A C 0.446 177.901 177.584 -0.214 0.000 1.288 177 A CA -0.372 51.562 52.037 -0.171 0.000 0.956 177 A CB -0.686 18.201 19.000 -0.188 0.000 1.135 177 A HN 0.433 nan 8.150 nan 0.000 0.535 178 I N 3.145 123.601 120.570 -0.189 0.000 2.395 178 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 178 I C -0.140 175.910 176.117 -0.113 0.000 1.023 178 I CA -0.169 60.969 61.300 -0.270 0.000 1.350 178 I CB 1.194 38.766 38.000 -0.714 0.000 1.409 178 I HN 0.481 nan 8.210 nan 0.000 0.507 179 L N 5.473 126.624 121.223 -0.121 0.000 2.325 179 L HA 0.387 4.727 4.340 -0.000 0.000 0.279 179 L C 0.721 177.677 176.870 0.143 0.000 1.054 179 L CA -0.625 54.203 54.840 -0.019 0.000 0.804 179 L CB 1.597 43.571 42.059 -0.142 0.000 1.200 179 L HN 0.648 nan 8.230 nan 0.000 0.436 180 T N -1.473 113.219 114.554 0.230 0.000 2.828 180 T HA 0.118 4.468 4.350 -0.000 0.000 0.290 180 T C 0.782 175.566 174.700 0.140 0.000 1.019 180 T CA -0.533 61.717 62.100 0.249 0.000 1.031 180 T CB 0.964 69.918 68.868 0.144 0.000 1.001 180 T HN 0.627 nan 8.240 nan 0.000 0.531 181 Q N 0.148 120.019 119.800 0.118 0.000 2.181 181 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 181 Q C 1.940 177.983 176.000 0.071 0.000 0.980 181 Q CA 1.697 57.546 55.803 0.076 0.000 0.862 181 Q CB -0.198 28.567 28.738 0.045 0.000 0.905 181 Q HN 0.771 nan 8.270 nan 0.000 0.429 182 E N 0.399 120.639 120.200 0.067 0.000 2.478 182 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 182 E C 0.584 177.232 176.600 0.080 0.000 1.046 182 E CA 0.642 57.078 56.400 0.061 0.000 0.870 182 E CB 0.231 29.957 29.700 0.043 0.000 0.818 182 E HN 0.382 nan 8.360 nan 0.000 0.527 183 E N -0.430 119.830 120.200 0.100 0.000 2.526 183 E HA 0.058 4.408 4.350 -0.000 0.000 0.208 183 E C 0.974 177.679 176.600 0.176 0.000 0.997 183 E CA -0.109 56.369 56.400 0.130 0.000 0.961 183 E CB 0.406 30.180 29.700 0.123 0.000 1.030 183 E HN 0.237 nan 8.360 nan 0.000 0.483 184 E N 1.475 121.770 120.200 0.158 0.000 2.023 184 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 184 E C 1.663 178.406 176.600 0.238 0.000 1.003 184 E CA 1.093 57.615 56.400 0.202 0.000 0.809 184 E CB 0.107 29.927 29.700 0.200 0.000 0.755 184 E HN 0.126 nan 8.360 nan 0.000 0.449 185 E N 0.603 120.909 120.200 0.177 0.000 2.204 185 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 185 E C 1.849 178.537 176.600 0.146 0.000 0.989 185 E CA 0.664 57.154 56.400 0.150 0.000 0.824 185 E CB -0.107 29.656 29.700 0.105 0.000 0.756 185 E HN 0.188 nan 8.360 nan 0.000 0.477 186 K N 0.502 120.996 120.400 0.157 0.000 2.026 186 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 186 K C 2.032 178.741 176.600 0.181 0.000 1.048 186 K CA 1.181 57.554 56.287 0.142 0.000 0.929 186 K CB -0.297 32.287 32.500 0.140 0.000 0.713 186 K HN 0.231 nan 8.250 nan 0.000 0.439 187 W N 1.737 123.073 121.300 0.060 0.000 2.331 187 W HA -0.217 4.443 4.660 -0.000 0.000 0.291 187 W C 0.928 177.484 176.519 0.062 0.000 1.214 187 W CA 1.094 58.476 57.345 0.063 0.000 1.228 187 W CB -0.022 29.476 29.460 0.063 0.000 1.135 187 W HN 0.098 nan 8.180 nan 0.000 0.537 188 L N 1.186 122.452 121.223 0.071 0.000 2.591 188 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 188 L C 0.862 177.706 176.870 -0.043 0.000 1.133 188 L CA -0.045 54.775 54.840 -0.034 0.000 0.880 188 L CB -1.099 41.014 42.059 0.089 0.000 1.033 188 L HN -0.159 nan 8.230 nan 0.000 0.450 189 N N 1.694 120.375 118.700 -0.030 0.000 2.431 189 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 189 N C -1.727 173.751 175.510 -0.053 0.000 1.184 189 N CA -1.320 51.718 53.050 -0.020 0.000 0.943 189 N CB 1.588 40.079 38.487 0.005 0.000 1.080 189 N HN -0.113 nan 8.380 nan 0.000 0.477 190 P HA -0.037 nan 4.420 nan 0.000 0.223 190 P C 0.618 177.895 177.300 -0.038 0.000 1.144 190 P CA 0.983 64.056 63.100 -0.044 0.000 0.783 190 P CB 0.354 32.041 31.700 -0.023 0.000 0.771 191 S N -1.301 114.384 115.700 -0.026 0.000 2.562 191 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 191 S C 0.712 175.300 174.600 -0.019 0.000 0.975 191 S CA -0.031 58.159 58.200 -0.018 0.000 0.918 191 S CB -0.595 62.600 63.200 -0.007 0.000 0.772 191 S HN 0.048 nan 8.310 nan 0.000 0.531 192 L N 3.297 124.502 121.223 -0.029 0.000 2.525 192 L HA 0.064 4.404 4.340 -0.000 0.000 0.278 192 L C 0.935 177.793 176.870 -0.020 0.000 1.218 192 L CA 0.266 55.093 54.840 -0.022 0.000 0.878 192 L CB 0.092 42.127 42.059 -0.040 0.000 1.127 192 L HN 0.199 nan 8.230 nan 0.000 0.492 193 S N 2.847 118.538 115.700 -0.015 0.000 2.693 193 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 193 S C 1.064 175.635 174.600 -0.048 0.000 1.192 193 S CA -0.513 57.668 58.200 -0.031 0.000 0.994 193 S CB 1.015 64.195 63.200 -0.034 0.000 1.012 193 S HN 0.647 nan 8.310 nan 0.000 0.550 194 K N 0.599 120.929 120.400 -0.117 0.000 2.059 194 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 194 K C 2.195 178.629 176.600 -0.277 0.000 1.050 194 K CA 1.680 57.784 56.287 -0.304 0.000 0.927 194 K CB -1.004 31.233 32.500 -0.438 0.000 0.714 194 K HN 0.758 nan 8.250 nan 0.000 0.447 195 A N 1.304 124.026 122.820 -0.164 0.000 1.883 195 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 195 A C 1.874 179.459 177.584 0.001 0.000 1.186 195 A CA 1.921 53.907 52.037 -0.086 0.000 0.624 195 A CB -0.570 18.396 19.000 -0.056 0.000 0.822 195 A HN 0.552 nan 8.150 nan 0.000 0.444 196 E N -0.318 119.892 120.200 0.017 0.000 2.077 196 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 196 E C 1.909 178.592 176.600 0.138 0.000 0.989 196 E CA 1.296 57.736 56.400 0.066 0.000 0.800 196 E CB -0.353 29.376 29.700 0.047 0.000 0.746 196 E HN 0.717 nan 8.360 nan 0.000 0.452 197 I N 1.329 121.993 120.570 0.156 0.000 2.179 197 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 197 I C 2.624 178.996 176.117 0.424 0.000 1.088 197 I CA 1.045 62.519 61.300 0.290 0.000 1.357 197 I CB -0.361 37.832 38.000 0.322 0.000 1.051 197 I HN 0.074 nan 8.210 nan 0.000 0.409 198 A N -0.270 122.787 122.820 0.394 0.000 1.908 198 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 198 A C 2.465 180.192 177.584 0.239 0.000 1.181 198 A CA 2.211 54.479 52.037 0.385 0.000 0.627 198 A CB -0.868 18.287 19.000 0.260 0.000 0.818 198 A HN 0.402 nan 8.150 nan 0.000 0.445 199 S N -0.859 114.946 115.700 0.174 0.000 2.442 199 S HA -0.019 4.451 4.470 -0.000 0.000 0.236 199 S C 1.541 176.224 174.600 0.140 0.000 1.007 199 S CA 1.141 59.418 58.200 0.127 0.000 0.965 199 S CB -0.450 62.806 63.200 0.094 0.000 0.773 199 S HN 0.494 nan 8.310 nan 0.000 0.504 200 L N 0.600 121.947 121.223 0.207 0.000 2.567 200 L HA 0.333 4.673 4.340 -0.000 0.000 0.225 200 L C -0.215 176.716 176.870 0.102 0.000 1.119 200 L CA 0.123 55.076 54.840 0.189 0.000 0.871 200 L CB 0.062 42.326 42.059 0.342 0.000 1.036 200 L HN 0.200 nan 8.230 nan 0.000 0.459 201 L N 1.337 122.635 121.223 0.125 0.000 2.321 201 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 201 L C -0.222 176.678 176.870 0.050 0.000 1.050 201 L CA -0.108 54.761 54.840 0.050 0.000 0.893 201 L CB 0.297 42.409 42.059 0.090 0.000 1.272 201 L HN -0.029 nan 8.230 nan 0.000 0.435 202 K N 2.395 122.813 120.400 0.030 0.000 2.522 202 K HA 0.589 4.909 4.320 -0.000 0.000 0.275 202 K C -2.724 173.898 176.600 0.037 0.000 1.006 202 K CA -2.077 54.230 56.287 0.033 0.000 0.890 202 K CB 2.110 34.628 32.500 0.030 0.000 1.475 202 K HN -0.048 nan 8.250 nan 0.000 0.441 203 P HA 0.160 nan 4.420 nan 0.000 0.271 203 P C -0.378 176.970 177.300 0.080 0.000 1.220 203 P CA -0.211 62.919 63.100 0.049 0.000 0.768 203 P CB 0.186 31.903 31.700 0.029 0.000 0.848 204 F N 2.291 122.193 119.950 -0.080 0.000 2.539 204 F HA 0.029 4.556 4.527 -0.000 0.000 0.340 204 F C 1.157 176.906 175.800 -0.085 0.000 1.185 204 F CA 0.033 57.975 58.000 -0.097 0.000 1.333 204 F CB 0.215 39.130 39.000 -0.141 0.000 1.152 204 F HN 0.276 nan 8.300 nan 0.000 0.602 205 D N 2.553 122.667 120.400 -0.477 0.000 2.382 205 D HA -0.041 4.598 4.640 -0.000 0.000 0.259 205 D C 1.259 177.476 176.300 -0.140 0.000 1.224 205 D CA 0.508 54.325 54.000 -0.305 0.000 0.894 205 D CB 1.111 41.667 40.800 -0.407 0.000 1.127 205 D HN 0.665 nan 8.370 nan 0.000 0.487 206 T N 2.942 117.454 114.554 -0.071 0.000 2.778 206 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 206 T C 1.292 175.955 174.700 -0.061 0.000 1.050 206 T CA 1.383 63.457 62.100 -0.043 0.000 1.137 206 T CB -0.003 68.840 68.868 -0.041 0.000 0.860 206 T HN 0.408 nan 8.240 nan 0.000 0.468 207 E N 1.126 121.279 120.200 -0.079 0.000 2.268 207 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 207 E C 1.078 177.636 176.600 -0.071 0.000 0.995 207 E CA 0.742 57.097 56.400 -0.075 0.000 0.836 207 E CB -0.004 29.649 29.700 -0.077 0.000 0.763 207 E HN 0.642 nan 8.360 nan 0.000 0.491 211 A N 0.141 122.864 122.820 -0.163 0.000 2.586 211 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 211 A C -2.074 175.706 177.584 0.327 0.000 1.062 211 A CA -0.684 51.379 52.037 0.043 0.000 0.666 211 A CB 1.017 19.996 19.000 -0.036 0.000 1.281 211 A HN 0.842 nan 8.150 nan 0.000 0.421 212 Y N -1.823 118.623 120.300 0.243 0.000 2.609 212 Y HA 0.707 5.256 4.550 -0.000 0.000 0.336 212 Y C -0.780 175.048 175.900 -0.120 0.000 1.129 212 Y CA -1.555 56.608 58.100 0.105 0.000 1.040 212 Y CB 0.752 39.276 38.460 0.107 0.000 1.310 212 Y HN 0.540 nan 8.280 nan 0.000 0.460 213 V N 4.525 124.311 119.914 -0.214 0.000 2.555 213 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 213 V C 0.730 176.749 176.094 -0.124 0.000 1.044 213 V CA -0.212 61.810 62.300 -0.463 0.000 1.026 213 V CB -0.070 31.502 31.823 -0.417 0.000 0.981 213 V HN 0.784 nan 8.190 nan 0.000 0.480 214 I N 2.979 123.428 120.570 -0.201 0.000 3.944 214 I HA 0.688 4.858 4.170 -0.000 0.000 0.259 214 I C 0.077 176.156 176.117 -0.064 0.000 1.337 214 I CA -1.459 59.779 61.300 -0.104 0.000 1.104 214 I CB 1.185 39.043 38.000 -0.237 0.000 1.465 214 I HN 0.325 nan 8.210 nan 0.000 0.564 215 R N 1.548 122.035 120.500 -0.022 0.000 2.346 215 R HA 0.343 4.683 4.340 -0.000 0.000 0.311 215 R C 0.497 176.908 176.300 0.185 0.000 0.983 215 R CA -0.614 55.522 56.100 0.060 0.000 0.880 215 R CB 0.869 31.203 30.300 0.057 0.000 1.100 215 R HN 0.532 nan 8.270 nan 0.000 0.453 216 N N 1.982 120.790 118.700 0.180 0.000 2.348 216 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 216 N C 0.726 176.341 175.510 0.175 0.000 1.019 216 N CA 1.366 54.568 53.050 0.254 0.000 0.880 216 N CB 0.068 38.655 38.487 0.166 0.000 0.965 216 N HN 0.642 nan 8.380 nan 0.000 0.437 217 D N 0.537 121.005 120.400 0.113 0.000 2.363 217 D HA -0.129 4.511 4.640 -0.000 0.000 0.226 217 D C 1.754 178.062 176.300 0.014 0.000 1.020 217 D CA -0.079 53.940 54.000 0.032 0.000 0.892 217 D CB -0.792 40.024 40.800 0.025 0.000 0.900 217 D HN 0.390 nan 8.370 nan 0.000 0.531 218 F N 0.349 120.250 119.950 -0.081 0.000 2.202 218 F HA -0.068 4.459 4.527 0.000 0.000 0.301 218 F C 1.699 177.424 175.800 -0.125 0.000 1.082 218 F CA 0.382 58.297 58.000 -0.142 0.000 1.313 218 F CB -0.761 38.075 39.000 -0.273 0.000 1.024 218 F HN -0.061 nan 8.300 nan 0.000 0.495 219 L N 0.888 121.457 121.223 -1.091 0.000 2.261 219 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 219 L C 1.921 178.629 176.870 -0.271 0.000 1.114 219 L CA 1.511 55.852 54.840 -0.833 0.000 0.777 219 L CB -0.954 40.695 42.059 -0.684 0.000 0.910 219 L HN 0.243 nan 8.230 nan 0.000 0.440 220 K N -1.072 119.222 120.400 -0.176 0.000 2.404 220 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 220 K C 0.385 176.971 176.600 -0.023 0.000 1.023 220 K CA 0.016 56.259 56.287 -0.073 0.000 1.094 220 K CB 0.410 32.876 32.500 -0.057 0.000 0.841 220 K HN 0.236 nan 8.250 nan 0.000 0.523 221 K N 1.226 121.623 120.400 -0.005 0.000 2.087 221 K HA 0.228 4.547 4.320 -0.000 0.000 0.255 221 K C -0.096 176.545 176.600 0.068 0.000 0.988 221 K CA -0.399 55.908 56.287 0.033 0.000 0.915 221 K CB 1.346 33.872 32.500 0.043 0.000 1.043 221 K HN -0.158 nan 8.250 nan 0.000 0.457 222 S N 2.753 118.491 115.700 0.064 0.000 2.560 222 S HA 0.003 4.473 4.470 -0.000 0.000 0.284 222 S C -1.721 172.957 174.600 0.131 0.000 1.327 222 S CA -1.025 57.224 58.200 0.081 0.000 1.055 222 S CB 0.514 63.754 63.200 0.067 0.000 0.868 222 S HN 0.438 nan 8.310 nan 0.000 0.506 223 P HA -0.140 nan 4.420 nan 0.000 0.218 223 P C 0.939 178.406 177.300 0.280 0.000 1.146 223 P CA 0.964 64.194 63.100 0.217 0.000 0.813 223 P CB -0.024 31.771 31.700 0.159 0.000 0.778 224 N N -1.683 117.152 118.700 0.224 0.000 2.314 224 N HA -0.040 4.700 4.740 -0.000 0.000 0.200 224 N C -0.127 175.511 175.510 0.213 0.000 1.135 224 N CA 0.215 53.436 53.050 0.284 0.000 0.835 224 N CB -0.703 37.901 38.487 0.194 0.000 0.989 224 N HN 0.019 nan 8.380 nan 0.000 0.478 225 D N 1.813 122.272 120.400 0.098 0.000 2.338 225 D HA 0.159 4.799 4.640 -0.000 0.000 0.255 225 D C -1.575 174.478 176.300 -0.411 0.000 1.237 225 D CA -1.906 52.049 54.000 -0.075 0.000 0.883 225 D CB 1.760 42.545 40.800 -0.025 0.000 1.087 225 D HN 0.031 nan 8.370 nan 0.000 0.485 226 P HA -0.123 nan 4.420 nan 0.000 0.219 226 P C 1.177 178.094 177.300 -0.638 0.000 1.146 226 P CA 1.273 63.626 63.100 -1.245 0.000 0.808 226 P CB 0.038 31.384 31.700 -0.589 0.000 0.779 227 T N -3.996 110.365 114.554 -0.321 0.000 3.163 227 T HA -0.000 4.350 4.350 -0.000 0.000 0.260 227 T C 1.633 176.262 174.700 -0.119 0.000 1.156 227 T CA 0.306 62.303 62.100 -0.171 0.000 1.072 227 T CB -1.278 67.532 68.868 -0.096 0.000 0.937 227 T HN 0.041 nan 8.240 nan 0.000 0.528 228 I N 1.650 122.141 120.570 -0.131 0.000 2.454 228 I HA -0.110 4.060 4.170 -0.000 0.000 0.254 228 I C 2.233 178.301 176.117 -0.082 0.000 1.156 228 I CA 1.195 62.490 61.300 -0.008 0.000 1.433 228 I CB -0.076 38.001 38.000 0.128 0.000 1.082 228 I HN 0.354 nan 8.210 nan 0.000 0.432 229 V N -1.849 117.988 119.914 -0.128 0.000 3.514 229 V HA 0.124 4.244 4.120 -0.000 0.000 0.301 229 V C 0.695 176.756 176.094 -0.056 0.000 1.346 229 V CA -0.370 61.791 62.300 -0.232 0.000 1.156 229 V CB -0.716 30.840 31.823 -0.445 0.000 1.029 229 V HN 0.231 nan 8.190 nan 0.000 0.428 230 Q N 3.247 123.025 119.800 -0.037 0.000 2.337 230 Q HA 0.198 4.538 4.340 -0.000 0.000 0.270 230 Q C 0.762 176.813 176.000 0.086 0.000 1.002 230 Q CA -0.088 55.721 55.803 0.010 0.000 0.888 230 Q CB 0.768 29.492 28.738 -0.023 0.000 1.222 230 Q HN 0.805 nan 8.270 nan 0.000 0.400 231 R N 2.550 123.119 120.500 0.115 0.000 2.827 231 R HA 0.402 4.742 4.340 -0.000 0.000 0.269 231 R C -0.328 176.008 176.300 0.061 0.000 1.048 231 R CA 0.002 56.195 56.100 0.155 0.000 1.173 231 R CB -0.020 30.275 30.300 -0.008 0.000 1.070 231 R HN 0.643 nan 8.270 nan 0.000 0.498 232 A N 1.992 124.843 122.820 0.051 0.000 2.561 232 A HA 0.069 4.389 4.320 -0.000 0.000 0.234 232 A C 0.022 177.612 177.584 0.009 0.000 1.055 232 A CA -0.439 51.609 52.037 0.017 0.000 0.756 232 A CB 0.067 19.067 19.000 0.001 0.000 0.986 232 A HN 0.611 nan 8.150 nan 0.000 0.505 233 L N 2.646 123.874 121.223 0.008 0.000 2.363 233 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 233 L C 0.826 177.698 176.870 0.004 0.000 1.106 233 L CA 0.980 55.822 54.840 0.003 0.000 0.859 233 L CB -0.579 41.481 42.059 0.003 0.000 1.223 233 L HN 0.970 nan 8.230 nan 0.000 0.446 234 E N 0.000 120.200 120.200 0.000 0.000 2.725 234 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 234 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 234 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440