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 2c95_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMEEKLKKTN IIFVVGGPGS GKGTQCEKIV QKYGYTHLST GDLLRSEVSS DATA SEQUENCE GSARGKKLSE IMEKGQLVPL ETVLDMLRDA MVAKVNTSKG FLIDGYPREV DATA SEQUENCE QQGEEFERRI GQPTLLLYVD AGPETMTQRL LKRGETSGRV DDNEETIKKR DATA SEQUENCE LETYYKATEP VIAFYEKRGI VRKVNAEGSV DSVFSQVCTH LDALL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.589 174.600 -0.019 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 0 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 1 M N 2.154 121.734 119.600 -0.033 0.000 2.065 1 M HA 0.072 4.533 4.480 -0.032 0.000 0.259 1 M C 2.330 178.604 176.300 -0.045 0.000 1.071 1 M CA 3.349 58.622 55.300 -0.045 0.000 1.109 1 M CB -1.742 30.811 32.600 -0.079 0.000 1.313 1 M HN 1.098 nan 8.290 nan 0.000 0.408 2 E N 0.041 120.209 120.200 -0.053 0.000 2.130 2 E HA -0.231 4.100 4.350 -0.032 0.000 0.196 2 E C 1.836 178.425 176.600 -0.018 0.000 0.998 2 E CA 1.877 58.250 56.400 -0.045 0.000 0.806 2 E CB -1.142 28.533 29.700 -0.043 0.000 0.738 2 E HN 0.750 nan 8.360 nan 0.000 0.459 3 E N -0.283 119.910 120.200 -0.012 0.000 2.046 3 E HA -0.089 4.241 4.350 -0.032 0.000 0.190 3 E C 2.656 179.260 176.600 0.007 0.000 0.982 3 E CA 1.830 58.230 56.400 -0.001 0.000 0.800 3 E CB -0.464 29.235 29.700 -0.002 0.000 0.756 3 E HN 0.631 nan 8.360 nan 0.000 0.449 4 K N 1.407 121.812 120.400 0.009 0.000 2.057 4 K HA -0.069 4.232 4.320 -0.032 0.000 0.207 4 K C 2.314 178.936 176.600 0.038 0.000 1.049 4 K CA 1.381 57.682 56.287 0.022 0.000 0.931 4 K CB -1.217 31.299 32.500 0.028 0.000 0.714 4 K HN 0.099 nan 8.250 nan 0.000 0.440 5 L N 0.268 121.513 121.223 0.037 0.000 2.265 5 L HA -0.154 4.167 4.340 -0.032 0.000 0.215 5 L C 2.549 179.450 176.870 0.051 0.000 1.117 5 L CA 1.191 56.066 54.840 0.059 0.000 0.782 5 L CB -0.167 41.905 42.059 0.022 0.000 0.914 5 L HN 0.397 nan 8.230 nan 0.000 0.441 6 K N 0.034 120.453 120.400 0.031 0.000 2.283 6 K HA -0.134 4.167 4.320 -0.032 0.000 0.202 6 K C 1.998 178.614 176.600 0.028 0.000 1.048 6 K CA 1.334 57.638 56.287 0.028 0.000 0.948 6 K CB -0.007 32.505 32.500 0.019 0.000 0.742 6 K HN 0.240 nan 8.250 nan 0.000 0.458 7 K N -0.482 119.934 120.400 0.027 0.000 2.374 7 K HA 0.143 4.444 4.320 -0.032 0.000 0.196 7 K C 0.169 176.779 176.600 0.016 0.000 1.023 7 K CA -0.045 56.254 56.287 0.020 0.000 1.103 7 K CB 0.109 32.617 32.500 0.014 0.000 0.848 7 K HN -0.100 nan 8.250 nan 0.000 0.528 8 T N 2.305 116.878 114.554 0.032 0.000 2.824 8 T HA 0.389 4.720 4.350 -0.032 0.000 0.282 8 T C -0.945 173.780 174.700 0.042 0.000 0.993 8 T CA -0.763 61.346 62.100 0.014 0.000 0.967 8 T CB 1.214 70.112 68.868 0.050 0.000 0.960 8 T HN 0.279 nan 8.240 nan 0.000 0.441 9 N N 2.501 121.203 118.700 0.003 0.000 2.513 9 N HA 0.282 5.003 4.740 -0.032 0.000 0.268 9 N C -0.596 174.976 175.510 0.103 0.000 1.180 9 N CA 0.111 53.196 53.050 0.058 0.000 0.948 9 N CB 0.915 39.480 38.487 0.131 0.000 1.083 9 N HN 0.521 nan 8.380 nan 0.000 0.455 10 I N 3.121 123.748 120.570 0.094 0.000 2.389 10 I HA 0.378 4.528 4.170 -0.032 0.000 0.288 10 I C -0.089 176.000 176.117 -0.046 0.000 0.999 10 I CA -0.490 60.865 61.300 0.091 0.000 1.129 10 I CB 1.307 39.338 38.000 0.052 0.000 1.288 10 I HN 0.223 nan 8.210 nan 0.000 0.444 11 I N 6.260 126.862 120.570 0.052 0.000 2.382 11 I HA 0.325 4.476 4.170 -0.032 0.000 0.286 11 I C -0.780 175.382 176.117 0.075 0.000 1.002 11 I CA -0.597 60.697 61.300 -0.009 0.000 1.135 11 I CB 1.120 39.160 38.000 0.067 0.000 1.288 11 I HN 0.277 nan 8.210 nan 0.000 0.448 12 F N 5.934 125.827 119.950 -0.096 0.000 2.427 12 F HA 0.311 4.815 4.527 -0.038 0.000 0.352 12 F C 0.382 176.149 175.800 -0.056 0.000 1.100 12 F CA -0.853 57.076 58.000 -0.118 0.000 1.191 12 F CB 0.987 39.839 39.000 -0.247 0.000 1.128 12 F HN 0.007 nan 8.300 nan 0.000 0.533 13 V N 4.900 124.923 119.914 0.182 0.000 2.350 13 V HA 0.489 4.590 4.120 -0.032 0.000 0.285 13 V C -0.442 175.719 176.094 0.111 0.000 1.014 13 V CA -0.699 61.674 62.300 0.122 0.000 0.831 13 V CB 1.540 33.418 31.823 0.092 0.000 1.000 13 V HN 0.480 nan 8.190 nan 0.000 0.433 14 V N 3.923 123.917 119.914 0.134 0.000 2.487 14 V HA 0.997 5.098 4.120 -0.032 0.000 0.298 14 V C 0.475 176.710 176.094 0.235 0.000 1.028 14 V CA -0.048 62.341 62.300 0.147 0.000 0.860 14 V CB 1.621 33.510 31.823 0.110 0.000 0.991 14 V HN 1.000 nan 8.190 nan 0.000 0.427 15 G N 2.194 111.106 108.800 0.186 0.000 2.608 15 G HA2 0.651 4.591 3.960 -0.032 0.000 0.291 15 G HA3 0.651 4.591 3.960 -0.032 0.000 0.291 15 G C -0.262 174.553 174.900 -0.140 0.000 1.425 15 G CA -0.083 45.091 45.100 0.122 0.000 0.787 15 G HN 0.977 nan 8.290 nan 0.000 0.484 16 G N -0.366 108.052 108.800 -0.636 0.000 2.684 16 G HA2 0.560 4.501 3.960 -0.032 0.000 0.255 16 G HA3 0.560 4.501 3.960 -0.032 0.000 0.255 16 G C -2.245 172.389 174.900 -0.443 0.000 1.219 16 G CA -0.881 43.545 45.100 -1.123 0.000 0.901 16 G HN 0.505 nan 8.290 nan 0.000 0.548 17 P HA 0.190 nan 4.420 nan 0.000 0.276 17 P C 0.693 177.921 177.300 -0.121 0.000 1.243 17 P CA 1.038 64.046 63.100 -0.153 0.000 0.768 17 P CB 1.022 32.664 31.700 -0.097 0.000 0.856 18 G N 3.287 112.041 108.800 -0.078 0.000 2.148 18 G HA2 -0.318 3.623 3.960 -0.032 0.000 0.254 18 G HA3 -0.318 3.623 3.960 -0.032 0.000 0.254 18 G C 1.015 175.875 174.900 -0.067 0.000 0.981 18 G CA 0.508 45.574 45.100 -0.057 0.000 0.670 18 G HN 0.616 nan 8.290 nan 0.000 0.528 19 S N -0.621 115.022 115.700 -0.095 0.000 2.474 19 S HA 0.340 4.791 4.470 -0.032 0.000 0.235 19 S C 2.347 176.918 174.600 -0.047 0.000 0.997 19 S CA 1.479 59.625 58.200 -0.089 0.000 0.949 19 S CB -0.053 63.075 63.200 -0.119 0.000 0.766 19 S HN 2.399 nan 8.310 nan 0.000 0.517 20 G N 2.280 111.061 108.800 -0.032 0.000 2.157 20 G HA2 -0.354 3.587 3.960 -0.032 0.000 0.248 20 G HA3 -0.354 3.587 3.960 -0.032 0.000 0.248 20 G C 0.741 175.638 174.900 -0.004 0.000 0.979 20 G CA 0.485 45.577 45.100 -0.014 0.000 0.650 20 G HN 0.742 nan 8.290 nan 0.000 0.529 21 K N -0.204 120.195 120.400 -0.001 0.000 2.074 21 K HA 0.006 4.307 4.320 -0.032 0.000 0.209 21 K C 2.478 179.086 176.600 0.013 0.000 1.048 21 K CA 1.917 58.214 56.287 0.016 0.000 0.926 21 K CB -0.774 31.746 32.500 0.033 0.000 0.713 21 K HN 0.636 nan 8.250 nan 0.000 0.444 22 G N 0.913 109.736 108.800 0.039 0.000 2.404 22 G HA2 -0.211 3.729 3.960 -0.032 0.000 0.215 22 G HA3 -0.211 3.729 3.960 -0.032 0.000 0.215 22 G C 1.430 176.344 174.900 0.023 0.000 1.174 22 G CA 1.279 46.426 45.100 0.080 0.000 0.780 22 G HN 0.386 nan 8.290 nan 0.000 0.537 23 T N 1.033 115.590 114.554 0.005 0.000 2.665 23 T HA -0.156 4.175 4.350 -0.032 0.000 0.268 23 T C 2.463 177.121 174.700 -0.070 0.000 1.035 23 T CA 1.503 63.587 62.100 -0.026 0.000 1.151 23 T CB -0.179 68.676 68.868 -0.021 0.000 0.862 23 T HN 0.146 nan 8.240 nan 0.000 0.438 24 Q N 0.240 120.011 119.800 -0.048 0.000 2.079 24 Q HA -0.023 4.297 4.340 -0.032 0.000 0.200 24 Q C 2.804 178.762 176.000 -0.070 0.000 0.974 24 Q CA 0.933 56.720 55.803 -0.028 0.000 0.840 24 Q CB -1.101 27.669 28.738 0.053 0.000 0.898 24 Q HN 0.554 nan 8.270 nan 0.000 0.430 25 C N 1.387 120.597 119.300 -0.149 0.000 2.401 25 C HA -0.119 4.321 4.460 -0.032 0.000 0.276 25 C C 2.474 177.286 174.990 -0.298 0.000 1.233 25 C CA 0.615 59.435 59.018 -0.329 0.000 1.753 25 C CB -0.639 26.616 27.740 -0.808 0.000 2.029 25 C HN 0.490 nan 8.230 nan 0.000 0.478 26 E N 0.951 121.030 120.200 -0.202 0.000 2.153 26 E HA -0.131 4.200 4.350 -0.032 0.000 0.194 26 E C 2.206 178.733 176.600 -0.121 0.000 0.988 26 E CA 0.939 57.295 56.400 -0.074 0.000 0.811 26 E CB -0.301 29.398 29.700 -0.003 0.000 0.746 26 E HN 0.655 nan 8.360 nan 0.000 0.466 27 K N 0.461 120.713 120.400 -0.247 0.000 2.103 27 K HA 0.002 4.303 4.320 -0.032 0.000 0.204 27 K C 2.345 178.812 176.600 -0.222 0.000 1.052 27 K CA 0.461 56.447 56.287 -0.500 0.000 0.945 27 K CB -0.210 31.544 32.500 -1.244 0.000 0.722 27 K HN 0.206 nan 8.250 nan 0.000 0.443 28 I N 1.100 121.706 120.570 0.060 0.000 2.226 28 I HA -0.261 3.890 4.170 -0.032 0.000 0.245 28 I C 2.360 178.618 176.117 0.235 0.000 1.100 28 I CA 0.948 62.439 61.300 0.319 0.000 1.374 28 I CB -0.478 37.617 38.000 0.158 0.000 1.057 28 I HN -0.166 nan 8.210 nan 0.000 0.413 29 V N 0.694 120.675 119.914 0.112 0.000 2.287 29 V HA -0.324 3.777 4.120 -0.032 0.000 0.248 29 V C 2.489 178.643 176.094 0.100 0.000 1.053 29 V CA 1.952 64.329 62.300 0.129 0.000 1.027 29 V CB -0.822 31.068 31.823 0.111 0.000 0.646 29 V HN 0.495 nan 8.190 nan 0.000 0.447 30 Q N -0.263 119.560 119.800 0.039 0.000 2.096 30 Q HA -0.281 4.039 4.340 -0.032 0.000 0.204 30 Q C 2.362 178.367 176.000 0.007 0.000 0.982 30 Q CA 1.972 57.778 55.803 0.006 0.000 0.850 30 Q CB -0.228 28.480 28.738 -0.050 0.000 0.901 30 Q HN 0.595 nan 8.270 nan 0.000 0.422 31 K N -0.249 120.164 120.400 0.021 0.000 2.044 31 K HA -0.094 4.206 4.320 -0.032 0.000 0.204 31 K C 1.251 177.705 176.600 -0.243 0.000 1.049 31 K CA 1.033 57.242 56.287 -0.130 0.000 0.945 31 K CB 0.186 32.580 32.500 -0.178 0.000 0.724 31 K HN 0.159 nan 8.250 nan 0.000 0.440 32 Y N -1.025 119.308 120.300 0.054 0.000 2.442 32 Y HA 0.269 4.801 4.550 -0.030 0.000 0.250 32 Y C 1.087 177.060 175.900 0.120 0.000 1.113 32 Y CA 0.204 58.321 58.100 0.029 0.000 1.273 32 Y CB 1.231 39.619 38.460 -0.120 0.000 1.138 32 Y HN 0.289 nan 8.280 nan 0.000 0.522 33 G N -0.065 108.886 108.800 0.252 0.000 2.176 33 G HA2 -0.322 3.619 3.960 -0.032 0.000 0.252 33 G HA3 -0.322 3.619 3.960 -0.032 0.000 0.252 33 G C -0.284 174.788 174.900 0.287 0.000 1.024 33 G CA -0.215 45.011 45.100 0.211 0.000 0.755 33 G HN 0.207 nan 8.290 nan 0.000 0.507 34 Y N 0.595 120.936 120.300 0.068 0.000 2.330 34 Y HA 0.458 4.987 4.550 -0.033 0.000 0.341 34 Y C 1.612 177.515 175.900 0.004 0.000 1.278 34 Y CA 0.014 58.119 58.100 0.009 0.000 1.453 34 Y CB 0.579 39.056 38.460 0.028 0.000 1.342 34 Y HN 0.107 nan 8.280 nan 0.000 0.590 35 T N 2.026 116.587 114.554 0.012 0.000 2.729 35 T HA 0.087 4.418 4.350 -0.032 0.000 0.296 35 T C -0.434 174.413 174.700 0.245 0.000 0.928 35 T CA -0.440 61.685 62.100 0.043 0.000 1.045 35 T CB -0.403 68.364 68.868 -0.168 0.000 0.902 35 T HN 0.521 nan 8.240 nan 0.000 0.500 36 H N 4.521 123.672 119.070 0.135 0.000 2.652 36 H HA 0.437 4.974 4.556 -0.033 0.000 0.298 36 H C -0.881 174.533 175.328 0.144 0.000 1.076 36 H CA -0.881 55.255 56.048 0.147 0.000 1.360 36 H CB 0.328 30.154 29.762 0.107 0.000 1.421 36 H HN 0.441 nan 8.280 nan 0.000 0.464 37 L N 4.782 126.151 121.223 0.243 0.000 2.325 37 L HA 0.220 4.541 4.340 -0.032 0.000 0.281 37 L C -0.070 176.823 176.870 0.038 0.000 1.004 37 L CA -0.621 54.264 54.840 0.075 0.000 0.823 37 L CB 1.847 43.991 42.059 0.142 0.000 1.236 37 L HN 0.483 nan 8.230 nan 0.000 0.415 38 S N 0.455 116.094 115.700 -0.102 0.000 2.456 38 S HA 0.276 4.727 4.470 -0.032 0.000 0.316 38 S C 1.096 175.697 174.600 0.003 0.000 1.089 38 S CA -0.273 57.913 58.200 -0.024 0.000 1.101 38 S CB 1.361 64.508 63.200 -0.088 0.000 0.995 38 S HN 0.756 nan 8.310 nan 0.000 0.468 39 T N 2.979 117.560 114.554 0.045 0.000 2.788 39 T HA -0.007 4.324 4.350 -0.032 0.000 0.268 39 T C 2.047 176.767 174.700 0.033 0.000 1.044 39 T CA 1.316 63.443 62.100 0.046 0.000 1.139 39 T CB -1.084 67.846 68.868 0.104 0.000 0.867 39 T HN 0.741 nan 8.240 nan 0.000 0.454 40 G N 1.467 110.288 108.800 0.034 0.000 2.440 40 G HA2 -0.271 3.670 3.960 -0.032 0.000 0.218 40 G HA3 -0.271 3.670 3.960 -0.032 0.000 0.218 40 G C 1.286 176.190 174.900 0.007 0.000 1.154 40 G CA 1.128 46.242 45.100 0.022 0.000 0.767 40 G HN 0.597 nan 8.290 nan 0.000 0.552 41 D N 0.227 120.623 120.400 -0.007 0.000 2.097 41 D HA -0.082 4.539 4.640 -0.032 0.000 0.195 41 D C 2.611 178.901 176.300 -0.016 0.000 0.989 41 D CA 0.764 54.750 54.000 -0.022 0.000 0.827 41 D CB -0.230 40.535 40.800 -0.058 0.000 0.966 41 D HN 0.327 nan 8.370 nan 0.000 0.456 42 L N -0.174 121.041 121.223 -0.014 0.000 2.012 42 L HA -0.174 4.147 4.340 -0.032 0.000 0.210 42 L C 2.646 179.514 176.870 -0.002 0.000 1.073 42 L CA 0.804 55.639 54.840 -0.009 0.000 0.748 42 L CB -0.563 41.492 42.059 -0.008 0.000 0.891 42 L HN 0.176 nan 8.230 nan 0.000 0.431 43 L N -0.691 120.535 121.223 0.005 0.000 2.046 43 L HA -0.191 4.129 4.340 -0.032 0.000 0.208 43 L C 2.849 179.722 176.870 0.004 0.000 1.077 43 L CA 1.292 56.136 54.840 0.008 0.000 0.747 43 L CB -0.528 41.539 42.059 0.014 0.000 0.896 43 L HN 0.179 nan 8.230 nan 0.000 0.432 44 R N -0.562 119.939 120.500 0.003 0.000 2.115 44 R HA -0.096 4.225 4.340 -0.032 0.000 0.230 44 R C 2.488 178.788 176.300 -0.000 0.000 1.111 44 R CA 1.405 57.506 56.100 0.002 0.000 0.976 44 R CB -0.332 29.969 30.300 0.001 0.000 0.870 44 R HN 0.284 nan 8.270 nan 0.000 0.445 45 S N 0.849 116.548 115.700 -0.003 0.000 2.382 45 S HA -0.169 4.282 4.470 -0.032 0.000 0.228 45 S C 1.759 176.358 174.600 -0.002 0.000 1.027 45 S CA 1.372 59.570 58.200 -0.003 0.000 0.991 45 S CB -0.108 63.089 63.200 -0.005 0.000 0.823 45 S HN 0.296 nan 8.310 nan 0.000 0.469 46 E N 1.240 121.439 120.200 -0.001 0.000 2.152 46 E HA -0.056 4.275 4.350 -0.032 0.000 0.192 46 E C 1.821 178.422 176.600 0.001 0.000 0.983 46 E CA 0.700 57.100 56.400 -0.000 0.000 0.818 46 E CB -0.266 29.434 29.700 0.001 0.000 0.758 46 E HN 0.257 nan 8.360 nan 0.000 0.467 47 V N 0.228 120.143 119.914 0.002 0.000 2.295 47 V HA -0.263 3.838 4.120 -0.032 0.000 0.246 47 V C 2.274 178.369 176.094 0.001 0.000 1.049 47 V CA 1.995 64.296 62.300 0.002 0.000 1.024 47 V CB -0.725 31.099 31.823 0.003 0.000 0.648 47 V HN 0.252 nan 8.190 nan 0.000 0.447 48 S N 0.794 116.494 115.700 0.001 0.000 2.419 48 S HA -0.201 4.250 4.470 -0.032 0.000 0.235 48 S C 2.177 176.777 174.600 0.000 0.000 1.019 48 S CA 1.625 59.825 58.200 0.000 0.000 0.982 48 S CB -0.430 62.770 63.200 -0.000 0.000 0.789 48 S HN 0.838 nan 8.310 nan 0.000 0.490 49 S N 0.917 116.617 115.700 0.000 0.000 2.447 49 S HA 0.121 4.572 4.470 -0.032 0.000 0.233 49 S C 1.705 176.305 174.600 0.000 0.000 1.006 49 S CA 1.059 59.259 58.200 -0.000 0.000 0.957 49 S CB -0.721 62.479 63.200 -0.000 0.000 0.773 49 S HN 0.869 nan 8.310 nan 0.000 0.507 50 G N 1.289 110.089 108.800 0.000 0.000 2.155 50 G HA2 -0.308 3.633 3.960 -0.032 0.000 0.257 50 G HA3 -0.308 3.633 3.960 -0.032 0.000 0.257 50 G C 0.222 175.122 174.900 0.001 0.000 0.983 50 G CA 0.481 45.581 45.100 0.001 0.000 0.676 50 G HN 1.478 nan 8.290 nan 0.000 0.528 51 S N -0.537 115.164 115.700 0.000 0.000 2.580 51 S HA 0.634 5.084 4.470 -0.032 0.000 0.266 51 S C 1.858 176.459 174.600 0.001 0.000 1.354 51 S CA 0.521 58.721 58.200 0.000 0.000 1.008 51 S CB 1.583 64.783 63.200 -0.000 0.000 0.898 51 S HN 1.703 nan 8.310 nan 0.000 0.555 52 A N 1.497 124.317 122.820 0.000 0.000 1.933 52 A HA -0.118 4.183 4.320 -0.032 0.000 0.218 52 A C 2.303 179.888 177.584 0.001 0.000 1.175 52 A CA 1.686 53.723 52.037 0.001 0.000 0.628 52 A CB -0.853 18.147 19.000 0.000 0.000 0.814 52 A HN 0.950 nan 8.150 nan 0.000 0.444 53 R N -0.608 119.893 120.500 0.001 0.000 2.073 53 R HA -0.113 4.208 4.340 -0.032 0.000 0.234 53 R C 2.274 178.575 176.300 0.002 0.000 1.134 53 R CA 1.623 57.724 56.100 0.002 0.000 0.952 53 R CB -0.766 29.535 30.300 0.001 0.000 0.850 53 R HN 0.454 nan 8.270 nan 0.000 0.433 54 G N 1.307 110.108 108.800 0.002 0.000 2.469 54 G HA2 -0.304 3.637 3.960 -0.032 0.000 0.220 54 G HA3 -0.304 3.637 3.960 -0.032 0.000 0.220 54 G C 1.419 176.321 174.900 0.003 0.000 1.136 54 G CA 0.642 45.743 45.100 0.002 0.000 0.759 54 G HN 0.195 nan 8.290 nan 0.000 0.562 55 K N 0.776 121.178 120.400 0.002 0.000 2.002 55 K HA -0.111 4.190 4.320 -0.032 0.000 0.209 55 K C 2.681 179.283 176.600 0.003 0.000 1.048 55 K CA 1.575 57.864 56.287 0.003 0.000 0.930 55 K CB -0.420 32.081 32.500 0.002 0.000 0.714 55 K HN 0.279 nan 8.250 nan 0.000 0.438 56 K N 1.007 121.408 120.400 0.003 0.000 2.057 56 K HA -0.030 4.271 4.320 -0.032 0.000 0.207 56 K C 2.428 179.031 176.600 0.005 0.000 1.049 56 K CA 1.161 57.450 56.287 0.004 0.000 0.931 56 K CB -0.595 31.907 32.500 0.003 0.000 0.714 56 K HN 0.344 nan 8.250 nan 0.000 0.440 57 L N 1.406 122.632 121.223 0.005 0.000 2.046 57 L HA -0.142 4.179 4.340 -0.032 0.000 0.208 57 L C 2.881 179.755 176.870 0.006 0.000 1.077 57 L CA 1.949 56.793 54.840 0.007 0.000 0.747 57 L CB -0.797 41.266 42.059 0.007 0.000 0.896 57 L HN 0.513 nan 8.230 nan 0.000 0.432 58 S N -0.503 115.200 115.700 0.005 0.000 2.368 58 S HA -0.277 4.174 4.470 -0.032 0.000 0.225 58 S C 1.863 176.467 174.600 0.005 0.000 1.030 58 S CA 1.430 59.633 58.200 0.005 0.000 0.999 58 S CB -0.436 62.767 63.200 0.004 0.000 0.844 58 S HN 0.534 nan 8.310 nan 0.000 0.459 59 E N 1.213 121.416 120.200 0.005 0.000 2.058 59 E HA -0.163 4.167 4.350 -0.032 0.000 0.194 59 E C 2.012 178.616 176.600 0.006 0.000 0.997 59 E CA 1.595 57.998 56.400 0.005 0.000 0.801 59 E CB -0.332 29.371 29.700 0.004 0.000 0.746 59 E HN 0.719 nan 8.360 nan 0.000 0.450 60 I N 0.473 121.046 120.570 0.006 0.000 2.202 60 I HA -0.296 3.855 4.170 -0.032 0.000 0.242 60 I C 2.703 178.825 176.117 0.008 0.000 1.091 60 I CA 1.135 62.438 61.300 0.006 0.000 1.368 60 I CB -0.240 37.764 38.000 0.006 0.000 1.058 60 I HN 0.215 nan 8.210 nan 0.000 0.410 61 M N -0.110 119.495 119.600 0.008 0.000 2.159 61 M HA -0.198 4.263 4.480 -0.032 0.000 0.263 61 M C 1.995 178.300 176.300 0.009 0.000 1.063 61 M CA 1.715 57.020 55.300 0.009 0.000 1.110 61 M CB -0.491 32.115 32.600 0.009 0.000 1.374 61 M HN 0.192 nan 8.290 nan 0.000 0.411 62 E N 0.299 120.504 120.200 0.008 0.000 2.347 62 E HA -0.117 4.214 4.350 -0.032 0.000 0.196 62 E C 1.430 178.035 176.600 0.009 0.000 1.008 62 E CA 0.692 57.096 56.400 0.008 0.000 0.852 62 E CB 0.085 29.789 29.700 0.007 0.000 0.783 62 E HN 0.460 nan 8.360 nan 0.000 0.505 63 K N -0.622 119.783 120.400 0.009 0.000 2.404 63 K HA 0.078 4.379 4.320 -0.032 0.000 0.194 63 K C 0.902 177.509 176.600 0.013 0.000 1.023 63 K CA 0.431 56.724 56.287 0.010 0.000 1.094 63 K CB 0.794 33.299 32.500 0.008 0.000 0.841 63 K HN 0.172 nan 8.250 nan 0.000 0.523 64 G N 1.991 110.799 108.800 0.013 0.000 2.160 64 G HA2 -0.298 3.643 3.960 -0.032 0.000 0.251 64 G HA3 -0.298 3.643 3.960 -0.032 0.000 0.251 64 G C -0.211 174.698 174.900 0.015 0.000 1.008 64 G CA 0.229 45.338 45.100 0.016 0.000 0.724 64 G HN 0.346 nan 8.290 nan 0.000 0.514 65 Q N -1.083 118.724 119.800 0.011 0.000 2.195 65 Q HA 0.726 5.047 4.340 -0.032 0.000 0.250 65 Q C 0.568 176.570 176.000 0.003 0.000 0.988 65 Q CA -0.968 54.840 55.803 0.007 0.000 0.911 65 Q CB 1.352 30.093 28.738 0.005 0.000 1.258 65 Q HN 0.296 nan 8.270 nan 0.000 0.475 66 L N 1.429 122.650 121.223 -0.004 0.000 2.331 66 L HA 0.223 4.544 4.340 -0.032 0.000 0.278 66 L C -0.275 176.593 176.870 -0.003 0.000 1.106 66 L CA -0.640 54.194 54.840 -0.009 0.000 0.824 66 L CB 0.781 42.822 42.059 -0.029 0.000 1.142 66 L HN 0.362 nan 8.230 nan 0.000 0.443 67 V N 4.892 124.810 119.914 0.006 0.000 2.872 67 V HA 0.036 4.137 4.120 -0.032 0.000 0.307 67 V C -1.761 174.341 176.094 0.013 0.000 1.072 67 V CA -1.044 61.264 62.300 0.013 0.000 1.148 67 V CB 0.364 32.200 31.823 0.022 0.000 0.954 67 V HN 0.673 nan 8.190 nan 0.000 0.490 68 P HA 0.016 nan 4.420 nan 0.000 0.266 68 P C 0.833 178.152 177.300 0.030 0.000 1.193 68 P CA 0.099 63.207 63.100 0.013 0.000 0.770 68 P CB 0.484 32.190 31.700 0.010 0.000 0.836 69 L N 2.508 123.749 121.223 0.030 0.000 2.012 69 L HA -0.228 4.093 4.340 -0.032 0.000 0.210 69 L C 2.150 179.070 176.870 0.085 0.000 1.073 69 L CA 1.844 56.722 54.840 0.063 0.000 0.748 69 L CB -0.337 41.745 42.059 0.038 0.000 0.891 69 L HN 0.385 nan 8.230 nan 0.000 0.431 70 E N -0.856 119.373 120.200 0.049 0.000 2.110 70 E HA -0.219 4.112 4.350 -0.032 0.000 0.193 70 E C 1.883 178.500 176.600 0.028 0.000 0.988 70 E CA 1.913 58.335 56.400 0.036 0.000 0.804 70 E CB -0.002 29.709 29.700 0.018 0.000 0.745 70 E HN 0.519 nan 8.360 nan 0.000 0.458 71 T N 0.257 114.828 114.554 0.028 0.000 2.708 71 T HA -0.176 4.154 4.350 -0.032 0.000 0.266 71 T C 1.965 176.680 174.700 0.026 0.000 1.037 71 T CA 1.784 63.896 62.100 0.020 0.000 1.146 71 T CB -0.372 68.507 68.868 0.018 0.000 0.865 71 T HN 0.316 nan 8.240 nan 0.000 0.435 72 V N 0.349 120.296 119.914 0.055 0.000 2.379 72 V HA 0.016 4.117 4.120 -0.032 0.000 0.245 72 V C 2.321 178.433 176.094 0.030 0.000 1.044 72 V CA 1.189 63.532 62.300 0.071 0.000 1.036 72 V CB -0.997 30.914 31.823 0.146 0.000 0.664 72 V HN 0.303 nan 8.190 nan 0.000 0.453 73 L N 1.247 122.501 121.223 0.051 0.000 2.083 73 L HA -0.070 4.251 4.340 -0.032 0.000 0.209 73 L C 2.163 178.983 176.870 -0.084 0.000 1.083 73 L CA 2.325 57.132 54.840 -0.055 0.000 0.752 73 L CB -1.102 40.984 42.059 0.044 0.000 0.899 73 L HN 0.327 nan 8.230 nan 0.000 0.433 74 D N -0.958 119.417 120.400 -0.042 0.000 2.117 74 D HA -0.178 4.443 4.640 -0.032 0.000 0.198 74 D C 2.264 178.532 176.300 -0.054 0.000 0.982 74 D CA 1.472 55.442 54.000 -0.049 0.000 0.828 74 D CB -0.051 40.732 40.800 -0.028 0.000 0.967 74 D HN 0.363 nan 8.370 nan 0.000 0.464 75 M N -0.272 119.304 119.600 -0.041 0.000 2.117 75 M HA -0.141 4.320 4.480 -0.032 0.000 0.262 75 M C 2.119 178.385 176.300 -0.057 0.000 1.065 75 M CA 0.764 56.041 55.300 -0.037 0.000 1.114 75 M CB -0.163 32.425 32.600 -0.020 0.000 1.361 75 M HN 0.048 nan 8.290 nan 0.000 0.408 76 L N 0.546 121.716 121.223 -0.089 0.000 2.017 76 L HA -0.168 4.153 4.340 -0.032 0.000 0.208 76 L C 2.528 179.320 176.870 -0.129 0.000 1.073 76 L CA 1.877 56.647 54.840 -0.116 0.000 0.745 76 L CB -0.750 41.181 42.059 -0.213 0.000 0.894 76 L HN 0.194 nan 8.230 nan 0.000 0.432 77 R N -0.562 119.848 120.500 -0.150 0.000 2.096 77 R HA -0.204 4.116 4.340 -0.032 0.000 0.240 77 R C 1.901 178.130 176.300 -0.118 0.000 1.139 77 R CA 2.095 58.095 56.100 -0.166 0.000 0.952 77 R CB -0.379 29.827 30.300 -0.157 0.000 0.854 77 R HN 0.430 nan 8.270 nan 0.000 0.436 78 D N 0.166 120.517 120.400 -0.081 0.000 2.117 78 D HA -0.139 4.482 4.640 -0.032 0.000 0.197 78 D C 1.750 178.029 176.300 -0.035 0.000 0.987 78 D CA 1.563 55.532 54.000 -0.051 0.000 0.829 78 D CB -0.357 40.421 40.800 -0.036 0.000 0.961 78 D HN 0.412 nan 8.370 nan 0.000 0.460 79 A N 0.543 123.342 122.820 -0.036 0.000 1.902 79 A HA -0.182 4.118 4.320 -0.032 0.000 0.217 79 A C 2.267 179.861 177.584 0.017 0.000 1.181 79 A CA 1.490 53.526 52.037 -0.002 0.000 0.623 79 A CB -0.562 18.438 19.000 -0.000 0.000 0.818 79 A HN 0.161 nan 8.150 nan 0.000 0.443 80 M N -0.957 118.592 119.600 -0.084 0.000 2.086 80 M HA -0.124 4.337 4.480 -0.032 0.000 0.261 80 M C 2.103 178.396 176.300 -0.012 0.000 1.067 80 M CA 1.357 56.547 55.300 -0.184 0.000 1.116 80 M CB -0.460 31.829 32.600 -0.518 0.000 1.348 80 M HN 0.228 nan 8.290 nan 0.000 0.407 81 V N 0.571 120.462 119.914 -0.038 0.000 2.392 81 V HA -0.279 3.822 4.120 -0.032 0.000 0.249 81 V C 2.569 178.686 176.094 0.039 0.000 1.059 81 V CA 2.015 64.313 62.300 -0.004 0.000 1.051 81 V CB -1.116 30.691 31.823 -0.027 0.000 0.658 81 V HN 0.549 nan 8.190 nan 0.000 0.455 82 A N -0.814 122.032 122.820 0.043 0.000 2.070 82 A HA -0.145 4.156 4.320 -0.032 0.000 0.220 82 A C 2.093 179.723 177.584 0.077 0.000 1.159 82 A CA 1.447 53.513 52.037 0.049 0.000 0.656 82 A CB -0.145 18.879 19.000 0.040 0.000 0.800 82 A HN 0.536 nan 8.150 nan 0.000 0.453 83 K N -1.277 119.207 120.400 0.141 0.000 2.440 83 K HA 0.185 4.486 4.320 -0.032 0.000 0.207 83 K C 1.370 178.068 176.600 0.163 0.000 1.112 83 K CA 0.486 56.860 56.287 0.144 0.000 1.036 83 K CB 0.069 32.678 32.500 0.183 0.000 0.935 83 K HN 0.212 nan 8.250 nan 0.000 0.564 84 V N 2.785 122.843 119.914 0.239 0.000 2.546 84 V HA -0.245 3.856 4.120 -0.032 0.000 0.254 84 V C 1.281 177.428 176.094 0.088 0.000 1.076 84 V CA 1.845 64.282 62.300 0.229 0.000 1.087 84 V CB -0.331 31.590 31.823 0.163 0.000 0.674 84 V HN 0.342 nan 8.190 nan 0.000 0.470 85 N N -0.119 118.611 118.700 0.050 0.000 2.463 85 N HA -0.036 4.685 4.740 -0.032 0.000 0.181 85 N C 1.565 177.072 175.510 -0.005 0.000 1.078 85 N CA 1.558 54.620 53.050 0.019 0.000 0.902 85 N CB 0.227 38.724 38.487 0.016 0.000 0.970 85 N HN 0.793 nan 8.380 nan 0.000 0.451 86 T N -4.092 110.450 114.554 -0.020 0.000 2.975 86 T HA 0.135 4.466 4.350 -0.032 0.000 0.257 86 T C 0.808 175.447 174.700 -0.103 0.000 1.003 86 T CA -0.384 61.689 62.100 -0.046 0.000 0.932 86 T CB 0.320 69.169 68.868 -0.031 0.000 1.087 86 T HN -0.096 nan 8.240 nan 0.000 0.512 87 S N 1.270 116.866 115.700 -0.173 0.000 2.562 87 S HA 0.252 4.702 4.470 -0.032 0.000 0.281 87 S C 0.922 175.322 174.600 -0.333 0.000 1.333 87 S CA -0.542 57.439 58.200 -0.365 0.000 1.052 87 S CB 0.432 63.151 63.200 -0.802 0.000 0.884 87 S HN 0.168 nan 8.310 nan 0.000 0.506 88 K N 2.577 122.766 120.400 -0.351 0.000 2.374 88 K HA 0.287 4.587 4.320 -0.032 0.000 0.196 88 K C 0.746 176.968 176.600 -0.629 0.000 1.023 88 K CA 0.452 56.553 56.287 -0.310 0.000 1.103 88 K CB 0.115 32.536 32.500 -0.132 0.000 0.848 88 K HN 0.813 nan 8.250 nan 0.000 0.528 89 G N 0.531 108.774 108.800 -0.928 0.000 2.352 89 G HA2 0.228 4.169 3.960 -0.032 0.000 0.303 89 G HA3 0.228 4.169 3.960 -0.032 0.000 0.303 89 G C -1.774 172.515 174.900 -1.018 0.000 1.593 89 G CA -1.047 43.253 45.100 -1.333 0.000 0.963 89 G HN -0.030 nan 8.290 nan 0.000 0.685 90 F N 0.357 120.142 119.950 -0.275 0.000 2.458 90 F HA 0.653 5.161 4.527 -0.032 0.000 0.336 90 F C 0.615 176.536 175.800 0.201 0.000 1.114 90 F CA -0.790 57.223 58.000 0.021 0.000 0.987 90 F CB 2.138 41.173 39.000 0.059 0.000 1.130 90 F HN 0.222 nan 8.300 nan 0.000 0.458 91 L N 5.493 126.974 121.223 0.430 0.000 2.277 91 L HA 0.397 4.718 4.340 -0.032 0.000 0.284 91 L C -0.742 176.335 176.870 0.345 0.000 1.028 91 L CA -0.617 54.429 54.840 0.343 0.000 0.835 91 L CB 0.700 42.912 42.059 0.254 0.000 1.215 91 L HN 0.420 nan 8.230 nan 0.000 0.425 92 I N 2.561 123.312 120.570 0.301 0.000 2.291 92 I HA 0.138 4.289 4.170 -0.032 0.000 0.292 92 I C 0.042 176.286 176.117 0.213 0.000 1.064 92 I CA -0.136 61.313 61.300 0.249 0.000 1.269 92 I CB 0.803 38.936 38.000 0.221 0.000 1.418 92 I HN 0.494 nan 8.210 nan 0.000 0.485 93 D N 5.426 125.964 120.400 0.230 0.000 2.359 93 D HA 0.448 5.069 4.640 -0.032 0.000 0.230 93 D C 1.076 177.464 176.300 0.146 0.000 1.118 93 D CA 0.126 54.251 54.000 0.209 0.000 0.844 93 D CB 1.099 42.124 40.800 0.374 0.000 1.059 93 D HN 0.833 nan 8.370 nan 0.000 0.493 94 G N 3.187 112.046 108.800 0.099 0.000 2.141 94 G HA2 -0.269 3.672 3.960 -0.032 0.000 0.242 94 G HA3 -0.269 3.672 3.960 -0.032 0.000 0.242 94 G C -0.255 174.678 174.900 0.055 0.000 0.982 94 G CA 0.396 45.536 45.100 0.067 0.000 0.662 94 G HN 0.579 nan 8.290 nan 0.000 0.527 95 Y N 1.212 121.430 120.300 -0.135 0.000 2.457 95 Y HA 0.616 5.147 4.550 -0.032 0.000 0.343 95 Y C -2.479 173.067 175.900 -0.590 0.000 0.994 95 Y CA -2.340 55.598 58.100 -0.270 0.000 1.031 95 Y CB 2.818 41.148 38.460 -0.218 0.000 1.246 95 Y HN 0.050 nan 8.280 nan 0.000 0.449 96 P HA 0.326 nan 4.420 nan 0.000 0.284 96 P C -0.731 176.237 177.300 -0.555 0.000 1.253 96 P CA -0.251 62.233 63.100 -1.026 0.000 0.800 96 P CB 1.797 32.998 31.700 -0.831 0.000 0.961 97 R N 0.773 120.962 120.500 -0.519 0.000 2.397 97 R HA 0.144 4.465 4.340 -0.032 0.000 0.241 97 R C 0.460 176.608 176.300 -0.254 0.000 0.914 97 R CA 0.202 56.136 56.100 -0.277 0.000 1.071 97 R CB 0.606 30.801 30.300 -0.176 0.000 1.116 97 R HN 0.654 nan 8.270 nan 0.000 0.524 98 E N -1.905 118.109 120.200 -0.309 0.000 2.433 98 E HA 0.168 4.498 4.350 -0.032 0.000 0.278 98 E C 0.179 176.605 176.600 -0.290 0.000 0.976 98 E CA -0.772 55.477 56.400 -0.251 0.000 0.793 98 E CB 1.391 30.974 29.700 -0.195 0.000 1.311 98 E HN -0.308 nan 8.360 nan 0.000 0.460 99 V N 0.678 120.420 119.914 -0.286 0.000 2.343 99 V HA -0.285 3.816 4.120 -0.032 0.000 0.247 99 V C 2.356 178.234 176.094 -0.360 0.000 1.051 99 V CA 2.325 64.378 62.300 -0.411 0.000 1.036 99 V CB -0.655 30.904 31.823 -0.440 0.000 0.654 99 V HN 0.614 nan 8.190 nan 0.000 0.451 100 Q N -1.230 118.428 119.800 -0.236 0.000 2.170 100 Q HA -0.265 4.056 4.340 -0.032 0.000 0.203 100 Q C 2.253 178.188 176.000 -0.109 0.000 0.976 100 Q CA 1.716 57.429 55.803 -0.149 0.000 0.858 100 Q CB -0.476 28.202 28.738 -0.099 0.000 0.907 100 Q HN 0.818 nan 8.270 nan 0.000 0.433 101 Q N -0.605 119.083 119.800 -0.186 0.000 2.119 101 Q HA -0.072 4.249 4.340 -0.032 0.000 0.201 101 Q C 2.445 178.411 176.000 -0.058 0.000 0.972 101 Q CA 1.296 56.973 55.803 -0.209 0.000 0.847 101 Q CB -0.351 27.959 28.738 -0.712 0.000 0.903 101 Q HN 0.658 nan 8.270 nan 0.000 0.433 102 G N 0.851 109.579 108.800 -0.121 0.000 2.404 102 G HA2 -0.258 3.683 3.960 -0.032 0.000 0.215 102 G HA3 -0.258 3.683 3.960 -0.032 0.000 0.215 102 G C 1.041 176.088 174.900 0.245 0.000 1.174 102 G CA 0.651 45.828 45.100 0.128 0.000 0.780 102 G HN 0.305 nan 8.290 nan 0.000 0.537 103 E N 0.336 120.569 120.200 0.056 0.000 2.058 103 E HA -0.132 4.199 4.350 -0.032 0.000 0.194 103 E C 2.517 179.210 176.600 0.155 0.000 0.997 103 E CA 1.198 57.656 56.400 0.096 0.000 0.801 103 E CB -0.020 29.677 29.700 -0.004 0.000 0.746 103 E HN 0.427 nan 8.360 nan 0.000 0.450 104 E N 0.123 120.413 120.200 0.150 0.000 2.072 104 E HA -0.164 4.167 4.350 -0.032 0.000 0.191 104 E C 1.967 178.693 176.600 0.209 0.000 0.985 104 E CA 0.596 57.086 56.400 0.150 0.000 0.801 104 E CB -0.281 29.500 29.700 0.134 0.000 0.750 104 E HN 0.256 nan 8.360 nan 0.000 0.452 105 F N 2.456 122.516 119.950 0.183 0.000 2.095 105 F HA -0.205 4.301 4.527 -0.035 0.000 0.298 105 F C 2.181 178.085 175.800 0.174 0.000 1.104 105 F CA 1.632 59.746 58.000 0.189 0.000 1.232 105 F CB 0.156 39.354 39.000 0.331 0.000 0.987 105 F HN -0.035 nan 8.300 nan 0.000 0.475 106 E N -0.320 120.180 120.200 0.500 0.000 2.152 106 E HA -0.218 4.113 4.350 -0.032 0.000 0.192 106 E C 2.237 178.935 176.600 0.164 0.000 0.983 106 E CA 0.795 57.411 56.400 0.359 0.000 0.818 106 E CB -0.238 29.691 29.700 0.382 0.000 0.758 106 E HN 0.412 nan 8.360 nan 0.000 0.467 107 R N 0.850 121.428 120.500 0.129 0.000 2.115 107 R HA -0.044 4.277 4.340 -0.032 0.000 0.226 107 R C 1.884 178.189 176.300 0.009 0.000 1.100 107 R CA 1.185 57.323 56.100 0.065 0.000 0.980 107 R CB 0.229 30.565 30.300 0.060 0.000 0.875 107 R HN -0.010 nan 8.270 nan 0.000 0.445 108 R N -1.560 118.919 120.500 -0.034 0.000 2.316 108 R HA 0.287 4.608 4.340 -0.032 0.000 0.201 108 R C 1.533 177.723 176.300 -0.184 0.000 0.888 108 R CA 0.213 56.258 56.100 -0.091 0.000 1.041 108 R CB 0.620 30.870 30.300 -0.083 0.000 1.115 108 R HN 0.202 nan 8.270 nan 0.000 0.559 109 I N -1.293 119.087 120.570 -0.316 0.000 3.534 109 I HA 0.342 4.493 4.170 -0.032 0.000 0.251 109 I C 0.866 176.793 176.117 -0.318 0.000 1.136 109 I CA 0.190 61.203 61.300 -0.478 0.000 1.475 109 I CB 0.941 38.306 38.000 -1.059 0.000 1.526 109 I HN 0.148 nan 8.210 nan 0.000 0.454 110 G N 0.186 108.829 108.800 -0.261 0.000 2.441 110 G HA2 0.504 4.445 3.960 -0.032 0.000 0.294 110 G HA3 0.504 4.445 3.960 -0.032 0.000 0.294 110 G C -2.057 173.002 174.900 0.264 0.000 1.393 110 G CA -0.463 44.654 45.100 0.028 0.000 0.796 110 G HN -0.007 nan 8.290 nan 0.000 0.494 111 Q N 0.819 120.730 119.800 0.185 0.000 2.312 111 Q HA 0.576 4.897 4.340 -0.032 0.000 0.263 111 Q C -2.336 173.664 176.000 -0.000 0.000 0.995 111 Q CA -1.602 54.292 55.803 0.151 0.000 0.853 111 Q CB 2.380 31.185 28.738 0.112 0.000 1.300 111 Q HN 0.452 nan 8.270 nan 0.000 0.448 112 P HA 0.063 nan 4.420 nan 0.000 0.275 112 P C -0.289 176.862 177.300 -0.249 0.000 1.227 112 P CA -0.157 62.635 63.100 -0.514 0.000 0.781 112 P CB 1.331 32.325 31.700 -1.176 0.000 0.906 113 T N 1.394 115.833 114.554 -0.191 0.000 2.937 113 T HA 0.079 4.410 4.350 -0.032 0.000 0.260 113 T C 0.592 175.221 174.700 -0.118 0.000 1.051 113 T CA 1.020 63.060 62.100 -0.099 0.000 1.141 113 T CB -0.209 68.636 68.868 -0.039 0.000 0.879 113 T HN 0.287 nan 8.240 nan 0.000 0.459 114 L N 0.095 121.210 121.223 -0.181 0.000 2.545 114 L HA 0.583 4.904 4.340 -0.032 0.000 0.258 114 L C -2.008 174.749 176.870 -0.188 0.000 0.942 114 L CA -0.781 53.971 54.840 -0.146 0.000 0.855 114 L CB 2.090 44.088 42.059 -0.103 0.000 1.374 114 L HN 0.045 nan 8.230 nan 0.000 0.411 115 L N 4.627 125.773 121.223 -0.128 0.000 2.298 115 L HA 0.573 4.893 4.340 -0.032 0.000 0.284 115 L C -1.340 175.529 176.870 -0.001 0.000 1.013 115 L CA -0.793 54.014 54.840 -0.056 0.000 0.824 115 L CB 1.367 43.392 42.059 -0.056 0.000 1.221 115 L HN 0.696 nan 8.230 nan 0.000 0.418 116 L N 6.165 127.405 121.223 0.029 0.000 2.268 116 L HA 0.275 4.595 4.340 -0.032 0.000 0.289 116 L C -1.040 175.914 176.870 0.141 0.000 1.064 116 L CA -0.024 54.839 54.840 0.039 0.000 0.824 116 L CB 0.602 42.671 42.059 0.016 0.000 1.202 116 L HN 0.506 nan 8.230 nan 0.000 0.433 117 Y N 5.836 126.134 120.300 -0.003 0.000 2.518 117 Y HA 0.405 4.939 4.550 -0.026 0.000 0.344 117 Y C -0.650 175.276 175.900 0.042 0.000 0.982 117 Y CA -1.254 56.868 58.100 0.036 0.000 1.234 117 Y CB 0.663 39.150 38.460 0.043 0.000 1.114 117 Y HN 0.300 nan 8.280 nan 0.000 0.515 118 V N 6.901 126.852 119.914 0.062 0.000 2.356 118 V HA 0.093 4.194 4.120 -0.032 0.000 0.258 118 V C -0.191 175.774 176.094 -0.215 0.000 1.065 118 V CA -0.401 61.853 62.300 -0.077 0.000 0.935 118 V CB 0.448 32.272 31.823 0.001 0.000 1.061 118 V HN 0.640 nan 8.190 nan 0.000 0.484 119 D N 4.748 124.902 120.400 -0.410 0.000 2.467 119 D HA 0.582 5.203 4.640 -0.032 0.000 0.220 119 D C -0.012 176.180 176.300 -0.180 0.000 1.103 119 D CA -0.004 53.714 54.000 -0.470 0.000 0.886 119 D CB 1.302 41.641 40.800 -0.768 0.000 1.025 119 D HN 0.638 nan 8.370 nan 0.000 0.514 120 A N 2.436 125.197 122.820 -0.097 0.000 2.337 120 A HA 0.797 5.097 4.320 -0.032 0.000 0.331 120 A C 0.584 178.178 177.584 0.016 0.000 1.137 120 A CA -0.483 51.527 52.037 -0.046 0.000 0.807 120 A CB 1.334 20.299 19.000 -0.058 0.000 1.250 120 A HN 0.516 nan 8.150 nan 0.000 0.468 121 G N 0.300 109.120 108.800 0.033 0.000 2.539 121 G HA2 0.482 4.423 3.960 -0.032 0.000 0.258 121 G HA3 0.482 4.423 3.960 -0.032 0.000 0.258 121 G C -1.462 173.484 174.900 0.077 0.000 1.202 121 G CA -1.098 44.046 45.100 0.074 0.000 0.851 121 G HN 0.454 nan 8.290 nan 0.000 0.556 122 P HA -0.023 nan 4.420 nan 0.000 0.221 122 P C 0.959 178.297 177.300 0.064 0.000 1.150 122 P CA 0.905 64.081 63.100 0.127 0.000 0.800 122 P CB 0.521 32.322 31.700 0.169 0.000 0.787 123 E N -0.312 119.915 120.200 0.044 0.000 2.047 123 E HA -0.095 4.236 4.350 -0.032 0.000 0.191 123 E C 2.185 178.795 176.600 0.017 0.000 0.987 123 E CA 1.577 57.993 56.400 0.026 0.000 0.799 123 E CB -1.459 28.253 29.700 0.019 0.000 0.752 123 E HN 0.148 nan 8.360 nan 0.000 0.449 124 T N 0.777 115.340 114.554 0.014 0.000 2.684 124 T HA -0.176 4.155 4.350 -0.032 0.000 0.267 124 T C 1.840 176.537 174.700 -0.004 0.000 1.036 124 T CA 1.411 63.513 62.100 0.003 0.000 1.148 124 T CB -0.214 68.653 68.868 -0.002 0.000 0.863 124 T HN 0.112 nan 8.240 nan 0.000 0.436 125 M N 0.712 120.308 119.600 -0.007 0.000 2.080 125 M HA -0.133 4.328 4.480 -0.032 0.000 0.260 125 M C 2.620 178.914 176.300 -0.011 0.000 1.068 125 M CA 1.614 56.900 55.300 -0.024 0.000 1.109 125 M CB -0.939 31.632 32.600 -0.049 0.000 1.342 125 M HN 0.230 nan 8.290 nan 0.000 0.405 126 T N -0.253 114.305 114.554 0.006 0.000 2.720 126 T HA -0.233 4.098 4.350 -0.032 0.000 0.268 126 T C 1.664 176.367 174.700 0.005 0.000 1.037 126 T CA 1.699 63.805 62.100 0.010 0.000 1.144 126 T CB -0.338 68.542 68.868 0.020 0.000 0.864 126 T HN 0.320 nan 8.240 nan 0.000 0.444 127 Q N 1.304 121.106 119.800 0.004 0.000 2.061 127 Q HA -0.081 4.239 4.340 -0.032 0.000 0.204 127 Q C 2.287 178.286 176.000 -0.001 0.000 0.984 127 Q CA 1.702 57.506 55.803 0.002 0.000 0.846 127 Q CB -0.207 28.532 28.738 0.002 0.000 0.902 127 Q HN 0.462 nan 8.270 nan 0.000 0.421 128 R N -0.616 119.881 120.500 -0.005 0.000 2.092 128 R HA -0.004 4.317 4.340 -0.032 0.000 0.231 128 R C 2.404 178.700 176.300 -0.006 0.000 1.119 128 R CA 1.399 57.494 56.100 -0.007 0.000 0.970 128 R CB -0.306 29.987 30.300 -0.012 0.000 0.864 128 R HN 0.286 nan 8.270 nan 0.000 0.440 129 L N 0.378 121.597 121.223 -0.007 0.000 2.109 129 L HA -0.126 4.195 4.340 -0.032 0.000 0.207 129 L C 2.258 179.128 176.870 -0.001 0.000 1.086 129 L CA 0.978 55.815 54.840 -0.005 0.000 0.760 129 L CB -0.359 41.696 42.059 -0.006 0.000 0.910 129 L HN 0.186 nan 8.230 nan 0.000 0.437 130 L N -0.293 120.931 121.223 0.001 0.000 2.093 130 L HA -0.205 4.115 4.340 -0.032 0.000 0.208 130 L C 2.683 179.554 176.870 0.002 0.000 1.085 130 L CA 0.945 55.787 54.840 0.003 0.000 0.755 130 L CB -0.370 41.691 42.059 0.004 0.000 0.904 130 L HN 0.170 nan 8.230 nan 0.000 0.435 131 K N 0.620 121.021 120.400 0.000 0.000 2.026 131 K HA -0.205 4.096 4.320 -0.032 0.000 0.208 131 K C 2.208 178.808 176.600 -0.000 0.000 1.048 131 K CA 1.501 57.788 56.287 -0.000 0.000 0.929 131 K CB -0.232 32.268 32.500 -0.001 0.000 0.713 131 K HN 0.017 nan 8.250 nan 0.000 0.439 132 R N -0.796 119.703 120.500 -0.001 0.000 2.096 132 R HA -0.069 4.252 4.340 -0.032 0.000 0.235 132 R C 2.060 178.360 176.300 0.001 0.000 1.127 132 R CA 1.640 57.739 56.100 -0.000 0.000 0.968 132 R CB -0.610 29.689 30.300 -0.001 0.000 0.861 132 R HN 0.368 nan 8.270 nan 0.000 0.440 133 G N 0.102 108.903 108.800 0.001 0.000 2.509 133 G HA2 -0.205 3.735 3.960 -0.032 0.000 0.218 133 G HA3 -0.205 3.735 3.960 -0.032 0.000 0.218 133 G C 0.832 175.733 174.900 0.002 0.000 1.124 133 G CA 0.322 45.423 45.100 0.002 0.000 0.776 133 G HN 0.448 nan 8.290 nan 0.000 0.547 134 E N 0.027 120.228 120.200 0.002 0.000 2.333 134 E HA -0.017 4.314 4.350 -0.032 0.000 0.198 134 E C 1.243 177.844 176.600 0.001 0.000 1.007 134 E CA 0.899 57.300 56.400 0.002 0.000 0.845 134 E CB 0.042 29.742 29.700 0.001 0.000 0.766 134 E HN 0.506 nan 8.360 nan 0.000 0.507 135 T N -1.527 113.028 114.554 0.001 0.000 2.912 135 T HA 0.389 4.719 4.350 -0.032 0.000 0.288 135 T C 0.241 174.942 174.700 0.002 0.000 1.030 135 T CA -0.868 61.233 62.100 0.001 0.000 1.020 135 T CB 1.912 70.781 68.868 0.001 0.000 1.056 135 T HN 0.011 nan 8.240 nan 0.000 0.480 136 S N 0.822 116.523 115.700 0.002 0.000 2.596 136 S HA 0.592 5.043 4.470 -0.032 0.000 0.260 136 S C 1.380 175.981 174.600 0.002 0.000 1.336 136 S CA 0.169 58.370 58.200 0.002 0.000 0.993 136 S CB 0.197 63.398 63.200 0.002 0.000 0.923 136 S HN 2.284 nan 8.310 nan 0.000 0.567 137 G N 0.449 109.250 108.800 0.002 0.000 2.481 137 G HA2 -0.116 3.825 3.960 -0.032 0.000 0.200 137 G HA3 -0.116 3.825 3.960 -0.032 0.000 0.200 137 G C -0.042 174.860 174.900 0.003 0.000 1.012 137 G CA -0.478 44.623 45.100 0.003 0.000 0.676 137 G HN 0.702 nan 8.290 nan 0.000 0.488 138 R N 1.570 122.072 120.500 0.003 0.000 2.513 138 R HA 0.438 4.759 4.340 -0.032 0.000 0.283 138 R C 1.522 177.824 176.300 0.004 0.000 1.535 138 R CA 0.352 56.455 56.100 0.004 0.000 1.315 138 R CB 1.147 31.450 30.300 0.004 0.000 1.163 138 R HN 0.713 nan 8.270 nan 0.000 0.573 139 V N -0.985 118.931 119.914 0.004 0.000 2.913 139 V HA -0.138 3.962 4.120 -0.032 0.000 0.260 139 V C 1.408 177.505 176.094 0.005 0.000 1.098 139 V CA 1.777 64.080 62.300 0.004 0.000 1.121 139 V CB -0.331 31.494 31.823 0.004 0.000 0.714 139 V HN 0.437 nan 8.190 nan 0.000 0.487 140 D N -0.091 120.313 120.400 0.006 0.000 2.378 140 D HA -0.165 4.455 4.640 -0.032 0.000 0.222 140 D C 1.150 177.454 176.300 0.006 0.000 0.980 140 D CA 0.888 54.892 54.000 0.006 0.000 0.907 140 D CB -0.586 40.218 40.800 0.007 0.000 0.899 140 D HN 0.462 nan 8.370 nan 0.000 0.527 141 D N 0.567 120.970 120.400 0.005 0.000 2.352 141 D HA -0.067 4.554 4.640 -0.032 0.000 0.232 141 D C 0.509 176.812 176.300 0.006 0.000 1.055 141 D CA -0.025 53.977 54.000 0.004 0.000 0.891 141 D CB -0.522 40.280 40.800 0.003 0.000 0.897 141 D HN 0.256 nan 8.370 nan 0.000 0.529 142 N N 1.712 120.416 118.700 0.007 0.000 2.357 142 N HA -0.115 4.605 4.740 -0.032 0.000 0.257 142 N C 1.170 176.685 175.510 0.009 0.000 1.250 142 N CA 0.213 53.268 53.050 0.007 0.000 0.862 142 N CB 1.083 39.575 38.487 0.007 0.000 1.066 142 N HN 0.072 nan 8.380 nan 0.000 0.468 143 E N 2.848 123.053 120.200 0.009 0.000 2.130 143 E HA -0.279 4.052 4.350 -0.032 0.000 0.196 143 E C 1.278 177.887 176.600 0.014 0.000 0.998 143 E CA 1.646 58.053 56.400 0.011 0.000 0.806 143 E CB -0.144 29.562 29.700 0.010 0.000 0.738 143 E HN 0.706 nan 8.360 nan 0.000 0.459 144 E N 0.578 120.786 120.200 0.013 0.000 2.152 144 E HA -0.090 4.241 4.350 -0.032 0.000 0.192 144 E C 1.763 178.374 176.600 0.018 0.000 0.983 144 E CA 1.803 58.212 56.400 0.015 0.000 0.818 144 E CB -0.478 29.229 29.700 0.013 0.000 0.758 144 E HN 0.374 nan 8.360 nan 0.000 0.467 145 T N 0.665 115.229 114.554 0.016 0.000 2.857 145 T HA -0.029 4.302 4.350 -0.032 0.000 0.266 145 T C 1.890 176.602 174.700 0.020 0.000 1.048 145 T CA 1.112 63.222 62.100 0.017 0.000 1.139 145 T CB -0.224 68.651 68.868 0.013 0.000 0.874 145 T HN 0.147 nan 8.240 nan 0.000 0.455 146 I N 1.085 121.666 120.570 0.018 0.000 2.151 146 I HA -0.271 3.880 4.170 -0.032 0.000 0.243 146 I C 2.535 178.673 176.117 0.035 0.000 1.080 146 I CA 1.532 62.845 61.300 0.020 0.000 1.339 146 I CB -0.321 37.689 38.000 0.017 0.000 1.039 146 I HN 0.222 nan 8.210 nan 0.000 0.409 147 K N 0.822 121.244 120.400 0.037 0.000 2.057 147 K HA -0.186 4.114 4.320 -0.032 0.000 0.207 147 K C 2.117 178.753 176.600 0.061 0.000 1.049 147 K CA 1.421 57.739 56.287 0.051 0.000 0.931 147 K CB -0.135 32.389 32.500 0.040 0.000 0.714 147 K HN 0.302 nan 8.250 nan 0.000 0.440 148 K N 0.551 120.978 120.400 0.046 0.000 2.097 148 K HA -0.096 4.204 4.320 -0.032 0.000 0.205 148 K C 2.173 178.805 176.600 0.053 0.000 1.050 148 K CA 1.133 57.447 56.287 0.046 0.000 0.938 148 K CB -0.056 32.462 32.500 0.031 0.000 0.718 148 K HN 0.073 nan 8.250 nan 0.000 0.442 149 R N 0.798 121.325 120.500 0.045 0.000 2.096 149 R HA -0.061 4.260 4.340 -0.032 0.000 0.235 149 R C 2.296 178.637 176.300 0.067 0.000 1.127 149 R CA 1.059 57.184 56.100 0.042 0.000 0.968 149 R CB -0.349 29.962 30.300 0.020 0.000 0.861 149 R HN 0.120 nan 8.270 nan 0.000 0.440 150 L N 0.541 121.817 121.223 0.088 0.000 2.027 150 L HA -0.173 4.147 4.340 -0.032 0.000 0.206 150 L C 2.241 179.271 176.870 0.265 0.000 1.074 150 L CA 1.445 56.380 54.840 0.160 0.000 0.745 150 L CB -0.331 41.857 42.059 0.215 0.000 0.898 150 L HN 0.225 nan 8.230 nan 0.000 0.433 151 E N -0.531 119.793 120.200 0.206 0.000 2.058 151 E HA -0.219 4.112 4.350 -0.032 0.000 0.194 151 E C 2.077 178.764 176.600 0.145 0.000 0.997 151 E CA 1.938 58.453 56.400 0.193 0.000 0.801 151 E CB -0.175 29.591 29.700 0.110 0.000 0.746 151 E HN 0.436 nan 8.360 nan 0.000 0.450 152 T N 0.420 115.029 114.554 0.091 0.000 2.720 152 T HA -0.229 4.102 4.350 -0.032 0.000 0.268 152 T C 1.594 176.305 174.700 0.019 0.000 1.037 152 T CA 1.514 63.641 62.100 0.045 0.000 1.144 152 T CB -0.480 68.407 68.868 0.032 0.000 0.864 152 T HN 0.295 nan 8.240 nan 0.000 0.444 153 Y N 0.831 121.073 120.300 -0.097 0.000 2.128 153 Y HA -0.231 4.301 4.550 -0.028 0.000 0.284 153 Y C 2.040 177.791 175.900 -0.248 0.000 1.154 153 Y CA 1.195 59.165 58.100 -0.216 0.000 1.149 153 Y CB -0.542 37.717 38.460 -0.336 0.000 0.976 153 Y HN 0.232 nan 8.280 nan 0.000 0.505 154 Y N 0.094 120.369 120.300 -0.042 0.000 2.293 154 Y HA -0.108 4.421 4.550 -0.034 0.000 0.291 154 Y C 2.465 178.281 175.900 -0.140 0.000 1.137 154 Y CA 1.660 59.687 58.100 -0.123 0.000 1.202 154 Y CB -0.547 37.934 38.460 0.034 0.000 0.990 154 Y HN 0.072 nan 8.280 nan 0.000 0.537 155 K N 0.331 120.751 120.400 0.032 0.000 2.007 155 K HA -0.014 4.287 4.320 -0.032 0.000 0.206 155 K C 2.081 178.636 176.600 -0.075 0.000 1.047 155 K CA 1.561 57.845 56.287 -0.006 0.000 0.937 155 K CB -0.433 32.073 32.500 0.010 0.000 0.718 155 K HN 0.140 nan 8.250 nan 0.000 0.438 156 A N -1.277 121.473 122.820 -0.117 0.000 1.993 156 A HA 0.104 4.405 4.320 -0.032 0.000 0.207 156 A C 2.000 179.459 177.584 -0.209 0.000 1.224 156 A CA 1.127 53.079 52.037 -0.141 0.000 0.749 156 A CB -0.273 18.658 19.000 -0.114 0.000 0.884 156 A HN 0.352 nan 8.150 nan 0.000 0.467 157 T N -0.626 113.744 114.554 -0.306 0.000 3.010 157 T HA 0.015 4.346 4.350 -0.032 0.000 0.252 157 T C 1.706 176.131 174.700 -0.458 0.000 1.047 157 T CA 1.005 62.880 62.100 -0.376 0.000 1.140 157 T CB -0.065 68.584 68.868 -0.364 0.000 0.885 157 T HN 0.504 nan 8.240 nan 0.000 0.464 158 E N 1.068 120.902 120.200 -0.609 0.000 2.097 158 E HA -0.136 4.194 4.350 -0.032 0.000 0.196 158 E C -0.764 175.712 176.600 -0.206 0.000 1.000 158 E CA 1.323 57.491 56.400 -0.386 0.000 0.804 158 E CB -0.755 28.809 29.700 -0.228 0.000 0.740 158 E HN 0.353 nan 8.360 nan 0.000 0.454 159 P HA -0.160 nan 4.420 nan 0.000 0.218 159 P C 1.358 178.608 177.300 -0.084 0.000 1.146 159 P CA 0.902 63.941 63.100 -0.102 0.000 0.813 159 P CB 0.058 31.695 31.700 -0.105 0.000 0.778 160 V N -0.124 119.717 119.914 -0.121 0.000 2.287 160 V HA -0.248 3.853 4.120 -0.032 0.000 0.248 160 V C 2.329 178.485 176.094 0.104 0.000 1.053 160 V CA 1.631 63.909 62.300 -0.037 0.000 1.027 160 V CB -1.063 30.726 31.823 -0.057 0.000 0.646 160 V HN 0.052 nan 8.190 nan 0.000 0.447 161 I N 0.686 121.231 120.570 -0.041 0.000 2.179 161 I HA -0.227 3.924 4.170 -0.032 0.000 0.242 161 I C 2.728 178.832 176.117 -0.022 0.000 1.088 161 I CA 2.046 63.281 61.300 -0.110 0.000 1.357 161 I CB -1.804 35.913 38.000 -0.472 0.000 1.051 161 I HN 0.321 nan 8.210 nan 0.000 0.409 162 A N 0.534 123.336 122.820 -0.030 0.000 1.933 162 A HA -0.255 4.045 4.320 -0.032 0.000 0.218 162 A C 2.334 179.932 177.584 0.024 0.000 1.175 162 A CA 1.410 53.444 52.037 -0.004 0.000 0.628 162 A CB -1.085 17.911 19.000 -0.007 0.000 0.814 162 A HN 0.383 nan 8.150 nan 0.000 0.444 163 F N -0.651 119.222 119.950 -0.129 0.000 2.069 163 F HA -0.219 4.295 4.527 -0.022 0.000 0.298 163 F C 2.085 177.735 175.800 -0.250 0.000 1.113 163 F CA 2.007 59.870 58.000 -0.228 0.000 1.214 163 F CB -0.382 38.412 39.000 -0.342 0.000 0.978 163 F HN 0.290 nan 8.300 nan 0.000 0.474 164 Y N 0.272 120.656 120.300 0.139 0.000 2.439 164 Y HA -0.089 4.455 4.550 -0.010 0.000 0.292 164 Y C 2.310 178.187 175.900 -0.038 0.000 1.130 164 Y CA 1.211 59.336 58.100 0.041 0.000 1.254 164 Y CB -0.766 37.782 38.460 0.147 0.000 1.000 164 Y HN 0.234 nan 8.280 nan 0.000 0.554 165 E N 1.090 121.334 120.200 0.074 0.000 2.047 165 E HA -0.173 4.158 4.350 -0.032 0.000 0.191 165 E C 1.773 178.360 176.600 -0.023 0.000 0.987 165 E CA 1.648 58.063 56.400 0.024 0.000 0.799 165 E CB -0.127 29.579 29.700 0.009 0.000 0.752 165 E HN 0.285 nan 8.360 nan 0.000 0.449 166 K N 0.069 120.420 120.400 -0.081 0.000 2.103 166 K HA -0.146 4.154 4.320 -0.032 0.000 0.207 166 K C 2.427 178.953 176.600 -0.124 0.000 1.048 166 K CA 1.349 57.567 56.287 -0.116 0.000 0.930 166 K CB -0.239 32.152 32.500 -0.181 0.000 0.716 166 K HN 0.088 nan 8.250 nan 0.000 0.444 167 R N 0.115 120.522 120.500 -0.155 0.000 2.189 167 R HA -0.104 4.217 4.340 -0.032 0.000 0.223 167 R C 0.761 177.044 176.300 -0.028 0.000 1.092 167 R CA 1.114 57.152 56.100 -0.103 0.000 0.989 167 R CB 0.077 30.325 30.300 -0.088 0.000 0.876 167 R HN 0.454 nan 8.270 nan 0.000 0.457 168 G N 0.726 109.522 108.800 -0.007 0.000 2.134 168 G HA2 -0.199 3.742 3.960 -0.032 0.000 0.209 168 G HA3 -0.199 3.742 3.960 -0.032 0.000 0.209 168 G C 0.428 175.334 174.900 0.011 0.000 0.993 168 G CA 0.207 45.307 45.100 0.001 0.000 0.669 168 G HN 0.489 nan 8.290 nan 0.000 0.519 169 I N -2.323 118.266 120.570 0.032 0.000 4.081 169 I HA 0.579 4.730 4.170 -0.032 0.000 0.333 169 I C 0.195 176.308 176.117 -0.007 0.000 1.413 169 I CA -0.578 60.727 61.300 0.009 0.000 1.110 169 I CB 0.785 38.787 38.000 0.003 0.000 1.082 169 I HN -0.089 nan 8.210 nan 0.000 0.402 170 V N 2.720 122.643 119.914 0.015 0.000 2.498 170 V HA 0.414 4.514 4.120 -0.032 0.000 0.279 170 V C 0.178 176.238 176.094 -0.056 0.000 1.048 170 V CA -0.196 62.108 62.300 0.008 0.000 0.967 170 V CB 1.059 32.912 31.823 0.050 0.000 0.988 170 V HN 0.349 nan 8.190 nan 0.000 0.473 171 R N 3.651 124.069 120.500 -0.137 0.000 2.439 171 R HA 0.464 4.785 4.340 -0.032 0.000 0.310 171 R C -0.610 175.518 176.300 -0.287 0.000 0.955 171 R CA -0.758 55.096 56.100 -0.410 0.000 0.853 171 R CB 2.211 32.060 30.300 -0.751 0.000 1.171 171 R HN 0.640 nan 8.270 nan 0.000 0.449 172 K N 2.871 123.182 120.400 -0.148 0.000 2.159 172 K HA 0.411 4.712 4.320 -0.032 0.000 0.266 172 K C -0.546 176.112 176.600 0.097 0.000 0.975 172 K CA -0.647 55.667 56.287 0.045 0.000 0.865 172 K CB 1.441 34.018 32.500 0.129 0.000 1.087 172 K HN 0.408 nan 8.250 nan 0.000 0.446 173 V N 1.192 121.116 119.914 0.015 0.000 2.680 173 V HA 0.450 4.550 4.120 -0.032 0.000 0.309 173 V C -0.792 175.265 176.094 -0.062 0.000 1.052 173 V CA -1.102 61.219 62.300 0.036 0.000 0.908 173 V CB 1.538 33.400 31.823 0.064 0.000 1.001 173 V HN 0.887 nan 8.190 nan 0.000 0.431 174 N N 3.870 122.550 118.700 -0.032 0.000 2.411 174 N HA 0.474 5.195 4.740 -0.032 0.000 0.259 174 N C 0.683 176.169 175.510 -0.039 0.000 1.103 174 N CA 0.352 53.372 53.050 -0.050 0.000 0.954 174 N CB 1.599 40.072 38.487 -0.023 0.000 1.085 174 N HN 1.019 nan 8.380 nan 0.000 0.485 175 A N 3.406 126.191 122.820 -0.060 0.000 2.251 175 A HA 0.065 4.366 4.320 -0.032 0.000 0.209 175 A C 0.433 178.003 177.584 -0.024 0.000 1.187 175 A CA 0.171 52.183 52.037 -0.042 0.000 0.823 175 A CB -0.273 18.688 19.000 -0.066 0.000 0.846 175 A HN 0.694 nan 8.150 nan 0.000 0.486 176 E N -0.025 120.163 120.200 -0.020 0.000 2.373 176 E HA 0.462 4.792 4.350 -0.032 0.000 0.263 176 E C 0.671 177.269 176.600 -0.003 0.000 1.073 176 E CA 0.739 57.133 56.400 -0.010 0.000 0.894 176 E CB 0.739 30.434 29.700 -0.008 0.000 1.008 176 E HN 0.633 nan 8.360 nan 0.000 0.420 177 G N 1.368 110.168 108.800 0.000 0.000 2.447 177 G HA2 -0.182 3.758 3.960 -0.032 0.000 0.220 177 G HA3 -0.182 3.758 3.960 -0.032 0.000 0.220 177 G C -0.215 174.689 174.900 0.008 0.000 1.261 177 G CA -0.317 44.786 45.100 0.004 0.000 1.000 177 G HN 0.784 nan 8.290 nan 0.000 0.515 178 S N -0.778 114.929 115.700 0.012 0.000 2.593 178 S HA 0.469 4.920 4.470 -0.032 0.000 0.269 178 S C 1.667 176.282 174.600 0.025 0.000 1.334 178 S CA 0.292 58.501 58.200 0.015 0.000 1.015 178 S CB 1.590 64.799 63.200 0.016 0.000 0.912 178 S HN 1.677 nan 8.310 nan 0.000 0.541 179 V N 1.537 121.463 119.914 0.020 0.000 2.332 179 V HA -0.187 3.914 4.120 -0.032 0.000 0.248 179 V C 2.212 178.348 176.094 0.070 0.000 1.055 179 V CA 2.361 64.677 62.300 0.027 0.000 1.038 179 V CB -1.043 30.777 31.823 -0.006 0.000 0.651 179 V HN 0.857 nan 8.190 nan 0.000 0.450 180 D N 0.314 120.753 120.400 0.065 0.000 2.144 180 D HA -0.134 4.487 4.640 -0.032 0.000 0.199 180 D C 2.443 178.811 176.300 0.113 0.000 0.984 180 D CA 1.793 55.859 54.000 0.109 0.000 0.834 180 D CB -0.331 40.510 40.800 0.070 0.000 0.955 180 D HN 0.615 nan 8.370 nan 0.000 0.465 181 S N -0.146 115.594 115.700 0.066 0.000 2.383 181 S HA -0.092 4.358 4.470 -0.032 0.000 0.227 181 S C 2.180 176.808 174.600 0.046 0.000 1.026 181 S CA 0.809 59.034 58.200 0.042 0.000 0.981 181 S CB -0.546 62.667 63.200 0.021 0.000 0.818 181 S HN 0.096 nan 8.310 nan 0.000 0.472 182 V N 0.946 120.900 119.914 0.068 0.000 2.358 182 V HA -0.048 4.053 4.120 -0.032 0.000 0.246 182 V C 2.114 178.286 176.094 0.130 0.000 1.047 182 V CA 1.988 64.332 62.300 0.075 0.000 1.035 182 V CB -1.029 30.834 31.823 0.067 0.000 0.658 182 V HN 0.591 nan 8.190 nan 0.000 0.452 183 F N 0.855 120.805 119.950 0.000 0.000 2.234 183 F HA -0.179 4.329 4.527 -0.032 0.000 0.299 183 F C 2.576 178.384 175.800 0.013 0.000 1.087 183 F CA 1.423 59.429 58.000 0.011 0.000 1.340 183 F CB 0.059 39.065 39.000 0.009 0.000 1.031 183 F HN 0.088 nan 8.300 nan 0.000 0.500 184 S N 0.237 115.908 115.700 -0.049 0.000 2.370 184 S HA -0.271 4.179 4.470 -0.032 0.000 0.226 184 S C 1.760 176.258 174.600 -0.172 0.000 1.033 184 S CA 1.669 59.780 58.200 -0.149 0.000 1.011 184 S CB -0.383 62.782 63.200 -0.058 0.000 0.852 184 S HN 0.547 nan 8.310 nan 0.000 0.457 185 Q N 0.282 120.018 119.800 -0.107 0.000 2.046 185 Q HA -0.057 4.264 4.340 -0.032 0.000 0.200 185 Q C 2.332 178.267 176.000 -0.108 0.000 0.975 185 Q CA 1.331 57.065 55.803 -0.116 0.000 0.836 185 Q CB -0.424 28.287 28.738 -0.045 0.000 0.896 185 Q HN 0.346 nan 8.270 nan 0.000 0.428 186 V N 0.594 120.472 119.914 -0.059 0.000 2.282 186 V HA -0.376 3.725 4.120 -0.032 0.000 0.249 186 V C 2.366 178.378 176.094 -0.135 0.000 1.057 186 V CA 1.789 64.070 62.300 -0.032 0.000 1.032 186 V CB -0.630 31.212 31.823 0.030 0.000 0.645 186 V HN 0.546 nan 8.190 nan 0.000 0.447 187 C N -0.587 118.520 119.300 -0.322 0.000 2.429 187 C HA -0.154 4.287 4.460 -0.032 0.000 0.277 187 C C 2.963 177.878 174.990 -0.125 0.000 1.262 187 C CA 1.591 60.464 59.018 -0.243 0.000 1.733 187 C CB -1.324 26.171 27.740 -0.408 0.000 2.010 187 C HN 0.655 nan 8.230 nan 0.000 0.483 188 T N -0.318 114.136 114.554 -0.167 0.000 2.684 188 T HA -0.196 4.135 4.350 -0.032 0.000 0.267 188 T C 1.652 176.276 174.700 -0.127 0.000 1.036 188 T CA 1.638 63.638 62.100 -0.167 0.000 1.148 188 T CB -0.433 68.283 68.868 -0.253 0.000 0.863 188 T HN 0.594 nan 8.240 nan 0.000 0.436 189 H N 0.854 119.877 119.070 -0.079 0.000 2.326 189 H HA 0.101 4.639 4.556 -0.030 0.000 0.301 189 H C 2.403 177.669 175.328 -0.104 0.000 1.081 189 H CA 1.015 57.018 56.048 -0.075 0.000 1.334 189 H CB -0.613 29.108 29.762 -0.068 0.000 1.385 189 H HN 0.297 nan 8.280 nan 0.000 0.504 190 L N 0.365 121.571 121.223 -0.028 0.000 2.093 190 L HA -0.153 4.168 4.340 -0.032 0.000 0.208 190 L C 2.012 178.813 176.870 -0.115 0.000 1.085 190 L CA 1.057 55.780 54.840 -0.195 0.000 0.755 190 L CB -0.295 41.454 42.059 -0.518 0.000 0.904 190 L HN 0.096 nan 8.230 nan 0.000 0.435 191 D N 0.295 120.685 120.400 -0.016 0.000 2.219 191 D HA -0.106 4.515 4.640 -0.032 0.000 0.205 191 D C 2.200 178.507 176.300 0.011 0.000 0.970 191 D CA 1.200 55.223 54.000 0.038 0.000 0.851 191 D CB 0.084 40.905 40.800 0.036 0.000 0.943 191 D HN 0.274 nan 8.370 nan 0.000 0.488 192 A N -0.019 122.802 122.820 0.002 0.000 1.972 192 A HA -0.078 4.223 4.320 -0.032 0.000 0.219 192 A C 2.122 179.710 177.584 0.006 0.000 1.169 192 A CA 0.942 52.984 52.037 0.009 0.000 0.635 192 A CB -0.283 18.734 19.000 0.028 0.000 0.810 192 A HN 0.262 nan 8.150 nan 0.000 0.446 193 L N -1.685 119.534 121.223 -0.008 0.000 2.537 193 L HA 0.299 4.620 4.340 -0.032 0.000 0.224 193 L C 0.683 177.550 176.870 -0.005 0.000 1.065 193 L CA -0.157 54.677 54.840 -0.011 0.000 0.860 193 L CB -0.152 41.891 42.059 -0.027 0.000 1.086 193 L HN 0.188 nan 8.230 nan 0.000 0.482 194 L N 0.000 121.215 121.223 -0.014 0.000 2.949 194 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 194 L CA 0.000 54.847 54.840 0.012 0.000 0.813 194 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502