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 2cey_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN AGTSSNEYKA AEMFAKEVKE KSQGKIEISL YPSSQLGDDR DATA SEQUENCE AMLKQLKDGS LDFTFAESAR FQLFYPEAAV FALPYVISNY NVAQKALFDT DATA SEQUENCE EFGKDLIKKM DKDLGVTLLS QAYNGTRQTT SNRAINSIAD MKGLKLRVPN DATA SEQUENCE AATNLAYAKY VGASPTPMAF SEVYLALQTN AVDGQENPLA AVQAQKFYEV DATA SEQUENCE QKFLAMTNHI LNDQLYLVSN ETYKELPEDL QKVVKDAAEN AAKYHTKLFV DATA SEQUENCE DGEKDLVTFF EKQGVKITHP DLVPFKESMK PYYAEFVKQT GQKGESALKQ DATA SEQUENCE IEAINP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.525 177.584 -0.098 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N -0.717 119.552 120.400 -0.218 0.000 2.385 2 D HA 0.068 4.706 4.640 -0.002 0.000 0.153 2 D C -2.095 173.936 176.300 -0.449 0.000 0.830 2 D CA -0.010 53.881 54.000 -0.181 0.000 1.097 2 D CB -0.261 40.504 40.800 -0.058 0.000 4.800 2 D HN 0.215 nan 8.370 nan 0.000 0.527 3 Y N 1.809 122.126 120.300 0.028 0.000 2.326 3 Y HA 0.366 4.915 4.550 -0.002 0.000 0.329 3 Y C -0.078 175.856 175.900 0.056 0.000 0.973 3 Y CA -0.833 57.291 58.100 0.039 0.000 1.162 3 Y CB 1.741 40.229 38.460 0.046 0.000 1.147 3 Y HN 0.059 nan 8.280 nan 0.000 0.456 4 D N 5.779 126.275 120.400 0.160 0.000 2.443 4 D HA 0.351 4.989 4.640 -0.002 0.000 0.221 4 D C -0.413 175.992 176.300 0.174 0.000 1.097 4 D CA 0.048 54.136 54.000 0.146 0.000 0.865 4 D CB 1.323 42.182 40.800 0.099 0.000 1.034 4 D HN 0.448 nan 8.370 nan 0.000 0.511 5 L N 1.260 122.614 121.223 0.218 0.000 2.334 5 L HA 0.520 4.859 4.340 -0.002 0.000 0.270 5 L C 0.440 177.494 176.870 0.307 0.000 1.018 5 L CA -0.887 54.109 54.840 0.259 0.000 0.811 5 L CB 1.682 43.965 42.059 0.374 0.000 1.271 5 L HN -0.060 nan 8.230 nan 0.000 0.443 6 K N 1.749 122.333 120.400 0.308 0.000 2.397 6 K HA 0.451 4.770 4.320 -0.002 0.000 0.253 6 K C -1.609 175.243 176.600 0.420 0.000 0.932 6 K CA -0.343 56.131 56.287 0.311 0.000 0.795 6 K CB 2.680 35.185 32.500 0.008 0.000 1.159 6 K HN 0.398 nan 8.250 nan 0.000 0.424 7 F N 1.832 121.976 119.950 0.323 0.000 2.434 7 F HA 0.434 4.959 4.527 -0.002 0.000 0.355 7 F C 0.062 175.976 175.800 0.190 0.000 1.115 7 F CA -0.722 57.428 58.000 0.249 0.000 1.010 7 F CB 1.182 40.279 39.000 0.162 0.000 1.234 7 F HN 0.640 nan 8.300 nan 0.000 0.439 8 G N 7.295 116.397 108.800 0.504 0.000 2.367 8 G HA2 0.589 4.547 3.960 -0.002 0.000 0.314 8 G HA3 0.589 4.547 3.960 -0.002 0.000 0.314 8 G C -1.039 174.087 174.900 0.376 0.000 1.130 8 G CA -0.750 44.568 45.100 0.364 0.000 0.864 8 G HN 0.735 nan 8.290 nan 0.000 0.486 9 M N 0.912 120.698 119.600 0.309 0.000 2.520 9 M HA 0.433 4.912 4.480 -0.002 0.000 0.283 9 M C -0.419 176.016 176.300 0.225 0.000 1.237 9 M CA -1.104 54.383 55.300 0.312 0.000 0.885 9 M CB 1.892 34.729 32.600 0.395 0.000 1.727 9 M HN 0.229 nan 8.290 nan 0.000 0.468 10 N N 1.019 119.835 118.700 0.193 0.000 2.188 10 N HA 0.058 4.797 4.740 -0.002 0.000 0.184 10 N C 0.760 176.331 175.510 0.102 0.000 1.018 10 N CA 1.309 54.431 53.050 0.119 0.000 0.858 10 N CB -0.397 38.136 38.487 0.077 0.000 0.989 10 N HN 0.801 nan 8.380 nan 0.000 0.426 11 A N 0.515 123.414 122.820 0.132 0.000 2.483 11 A HA 0.482 4.800 4.320 -0.002 0.000 0.238 11 A C 1.027 178.653 177.584 0.070 0.000 1.070 11 A CA 0.221 52.313 52.037 0.093 0.000 0.770 11 A CB -0.129 18.939 19.000 0.112 0.000 1.008 11 A HN 0.237 nan 8.150 nan 0.000 0.497 12 G N -0.543 108.256 108.800 -0.002 0.000 2.580 12 G HA2 0.393 4.352 3.960 -0.002 0.000 0.278 12 G HA3 0.393 4.352 3.960 -0.002 0.000 0.278 12 G C 1.087 175.836 174.900 -0.252 0.000 1.212 12 G CA 0.417 45.458 45.100 -0.099 0.000 0.939 12 G HN 1.278 nan 8.290 nan 0.000 0.513 13 T N -2.716 111.553 114.554 -0.476 0.000 3.072 13 T HA -0.106 4.242 4.350 -0.002 0.000 0.266 13 T C 2.079 176.514 174.700 -0.441 0.000 1.127 13 T CA 1.534 63.059 62.100 -0.960 0.000 1.107 13 T CB -0.159 68.194 68.868 -0.858 0.000 0.910 13 T HN 0.646 nan 8.240 nan 0.000 0.513 14 S N 1.052 116.618 115.700 -0.223 0.000 2.575 14 S HA 0.205 4.674 4.470 -0.002 0.000 0.215 14 S C 1.009 175.558 174.600 -0.085 0.000 0.966 14 S CA -0.176 57.953 58.200 -0.119 0.000 0.911 14 S CB -0.492 62.646 63.200 -0.103 0.000 0.780 14 S HN 0.708 nan 8.310 nan 0.000 0.514 15 S N 1.761 117.424 115.700 -0.062 0.000 2.603 15 S HA 0.326 4.794 4.470 -0.002 0.000 0.268 15 S C 0.880 175.417 174.600 -0.106 0.000 1.317 15 S CA -0.621 57.538 58.200 -0.068 0.000 1.012 15 S CB 0.389 63.576 63.200 -0.021 0.000 0.926 15 S HN 0.261 nan 8.310 nan 0.000 0.539 16 N N 1.854 120.386 118.700 -0.280 0.000 2.104 16 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 16 N C 1.500 176.798 175.510 -0.354 0.000 1.024 16 N CA 1.825 54.615 53.050 -0.433 0.000 0.853 16 N CB -0.725 37.181 38.487 -0.968 0.000 1.008 16 N HN 0.783 nan 8.380 nan 0.000 0.424 17 E N -0.124 119.903 120.200 -0.288 0.000 2.085 17 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 17 E C 1.780 178.395 176.600 0.025 0.000 0.994 17 E CA 0.942 57.152 56.400 -0.317 0.000 0.801 17 E CB -0.379 29.171 29.700 -0.249 0.000 0.743 17 E HN 0.474 nan 8.360 nan 0.000 0.453 18 Y N 1.283 121.557 120.300 -0.043 0.000 2.181 18 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 18 Y C 2.143 178.040 175.900 -0.006 0.000 1.146 18 Y CA 1.709 59.797 58.100 -0.019 0.000 1.164 18 Y CB 0.083 38.522 38.460 -0.034 0.000 0.982 18 Y HN -0.140 nan 8.280 nan 0.000 0.515 19 K N -0.286 120.171 120.400 0.095 0.000 2.097 19 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 19 K C 2.194 178.884 176.600 0.151 0.000 1.049 19 K CA 1.157 57.499 56.287 0.090 0.000 0.933 19 K CB -0.317 32.229 32.500 0.076 0.000 0.717 19 K HN 0.403 nan 8.250 nan 0.000 0.442 20 A N 0.609 123.523 122.820 0.157 0.000 1.929 20 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 20 A C 2.222 180.010 177.584 0.340 0.000 1.176 20 A CA 1.477 53.741 52.037 0.378 0.000 0.628 20 A CB -0.532 18.698 19.000 0.383 0.000 0.816 20 A HN 0.394 nan 8.150 nan 0.000 0.444 21 A N -0.158 122.750 122.820 0.147 0.000 1.972 21 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 21 A C 1.894 179.411 177.584 -0.111 0.000 1.169 21 A CA 1.596 53.580 52.037 -0.089 0.000 0.635 21 A CB -0.427 18.176 19.000 -0.662 0.000 0.810 21 A HN 0.627 nan 8.150 nan 0.000 0.446 22 E N -0.993 119.079 120.200 -0.213 0.000 2.107 22 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 22 E C 2.024 178.596 176.600 -0.048 0.000 0.982 22 E CA 1.128 57.416 56.400 -0.186 0.000 0.809 22 E CB -0.208 29.372 29.700 -0.200 0.000 0.756 22 E HN 0.776 nan 8.360 nan 0.000 0.459 23 M N 0.377 119.997 119.600 0.033 0.000 2.099 23 M HA -0.167 4.312 4.480 -0.002 0.000 0.262 23 M C 2.122 178.469 176.300 0.078 0.000 1.067 23 M CA 1.387 56.696 55.300 0.015 0.000 1.124 23 M CB -0.152 32.424 32.600 -0.040 0.000 1.353 23 M HN 0.108 nan 8.290 nan 0.000 0.410 24 F N 1.457 121.414 119.950 0.013 0.000 2.069 24 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 24 F C 2.280 178.057 175.800 -0.037 0.000 1.113 24 F CA 1.914 59.922 58.000 0.013 0.000 1.214 24 F CB -0.993 38.083 39.000 0.127 0.000 0.978 24 F HN 0.229 nan 8.300 nan 0.000 0.474 25 A N 0.302 123.021 122.820 -0.168 0.000 1.883 25 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 25 A C 2.127 179.589 177.584 -0.204 0.000 1.186 25 A CA 1.969 53.840 52.037 -0.277 0.000 0.624 25 A CB -0.656 18.267 19.000 -0.129 0.000 0.822 25 A HN 0.347 nan 8.150 nan 0.000 0.444 26 K N -0.012 120.312 120.400 -0.127 0.000 2.057 26 K HA -0.102 4.216 4.320 -0.002 0.000 0.207 26 K C 1.888 178.425 176.600 -0.105 0.000 1.049 26 K CA 1.596 57.825 56.287 -0.096 0.000 0.931 26 K CB -0.467 31.988 32.500 -0.075 0.000 0.714 26 K HN 0.765 nan 8.250 nan 0.000 0.440 27 E N 0.419 120.550 120.200 -0.115 0.000 2.047 27 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 27 E C 1.779 178.301 176.600 -0.130 0.000 0.987 27 E CA 1.003 57.343 56.400 -0.099 0.000 0.799 27 E CB 0.151 29.816 29.700 -0.058 0.000 0.752 27 E HN -0.022 nan 8.360 nan 0.000 0.449 28 V N 1.582 121.353 119.914 -0.239 0.000 2.332 28 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 28 V C 2.530 178.545 176.094 -0.131 0.000 1.055 28 V CA 2.203 64.360 62.300 -0.237 0.000 1.038 28 V CB -0.550 31.004 31.823 -0.448 0.000 0.651 28 V HN 0.285 nan 8.190 nan 0.000 0.450 29 K N 0.076 120.404 120.400 -0.120 0.000 2.057 29 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 29 K C 2.409 178.983 176.600 -0.042 0.000 1.049 29 K CA 1.890 58.141 56.287 -0.061 0.000 0.931 29 K CB -0.176 32.293 32.500 -0.053 0.000 0.714 29 K HN 0.412 nan 8.250 nan 0.000 0.440 30 E N 0.624 120.793 120.200 -0.051 0.000 2.047 30 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 30 E C 1.721 178.303 176.600 -0.029 0.000 0.987 30 E CA 1.375 57.753 56.400 -0.037 0.000 0.799 30 E CB -0.063 29.613 29.700 -0.040 0.000 0.752 30 E HN 0.303 nan 8.360 nan 0.000 0.449 31 K N 0.585 120.963 120.400 -0.036 0.000 2.296 31 K HA 0.068 4.387 4.320 -0.002 0.000 0.200 31 K C 2.353 178.942 176.600 -0.018 0.000 1.048 31 K CA 1.152 57.423 56.287 -0.025 0.000 0.966 31 K CB -0.242 32.241 32.500 -0.027 0.000 0.754 31 K HN 0.452 nan 8.250 nan 0.000 0.466 32 S N 0.313 116.001 115.700 -0.019 0.000 2.603 32 S HA -0.075 4.394 4.470 -0.002 0.000 0.220 32 S C 0.450 175.058 174.600 0.013 0.000 0.967 32 S CA -0.006 58.194 58.200 -0.001 0.000 0.920 32 S CB 0.007 63.211 63.200 0.005 0.000 0.773 32 S HN 0.148 nan 8.310 nan 0.000 0.529 33 Q N -0.185 119.617 119.800 0.003 0.000 2.453 33 Q HA -0.145 4.194 4.340 -0.002 0.000 0.294 33 Q C 1.292 177.300 176.000 0.013 0.000 1.295 33 Q CA 1.232 57.038 55.803 0.005 0.000 0.853 33 Q CB -2.792 25.950 28.738 0.007 0.000 1.193 33 Q HN 2.086 nan 8.270 nan 0.000 0.461 34 G N -1.157 107.650 108.800 0.012 0.000 2.179 34 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.260 34 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.260 34 G C 0.786 175.711 174.900 0.042 0.000 0.977 34 G CA 0.738 45.849 45.100 0.018 0.000 0.641 34 G HN 0.571 nan 8.290 nan 0.000 0.533 35 K N -0.572 119.867 120.400 0.065 0.000 2.148 35 K HA 0.204 4.523 4.320 -0.002 0.000 0.204 35 K C 1.018 177.739 176.600 0.202 0.000 1.050 35 K CA 0.851 57.212 56.287 0.125 0.000 0.942 35 K CB 0.218 32.816 32.500 0.163 0.000 0.724 35 K HN 0.514 nan 8.250 nan 0.000 0.446 36 I N 1.009 121.663 120.570 0.140 0.000 2.406 36 I HA 0.184 4.353 4.170 -0.002 0.000 0.290 36 I C -0.774 175.389 176.117 0.076 0.000 0.999 36 I CA -0.608 60.781 61.300 0.148 0.000 1.124 36 I CB 1.983 40.028 38.000 0.074 0.000 1.289 36 I HN -0.034 nan 8.210 nan 0.000 0.441 37 E N 6.551 126.810 120.200 0.099 0.000 2.199 37 E HA 0.548 4.897 4.350 -0.002 0.000 0.265 37 E C -1.237 175.422 176.600 0.099 0.000 0.882 37 E CA -0.597 55.843 56.400 0.065 0.000 0.759 37 E CB 1.926 31.667 29.700 0.068 0.000 1.148 37 E HN 0.464 nan 8.360 nan 0.000 0.412 38 I N 3.643 124.249 120.570 0.061 0.000 2.330 38 I HA 0.208 4.377 4.170 -0.002 0.000 0.289 38 I C -0.059 176.138 176.117 0.134 0.000 1.001 38 I CA -0.579 60.795 61.300 0.124 0.000 1.193 38 I CB 1.447 39.467 38.000 0.032 0.000 1.345 38 I HN 0.414 nan 8.210 nan 0.000 0.461 39 S N 7.149 122.982 115.700 0.222 0.000 2.585 39 S HA 0.705 5.174 4.470 -0.002 0.000 0.277 39 S C -0.497 174.273 174.600 0.284 0.000 1.241 39 S CA -0.889 57.430 58.200 0.197 0.000 1.041 39 S CB 1.596 64.931 63.200 0.226 0.000 0.987 39 S HN 0.432 nan 8.310 nan 0.000 0.512 40 L N 2.266 123.554 121.223 0.109 0.000 2.317 40 L HA 0.448 4.787 4.340 -0.002 0.000 0.281 40 L C -1.226 175.690 176.870 0.076 0.000 1.024 40 L CA -0.766 54.159 54.840 0.141 0.000 0.810 40 L CB 0.905 42.940 42.059 -0.040 0.000 1.240 40 L HN 0.791 nan 8.230 nan 0.000 0.427 41 Y N 3.217 123.615 120.300 0.164 0.000 2.787 41 Y HA 0.272 4.820 4.550 -0.002 0.000 0.352 41 Y C -2.148 173.845 175.900 0.154 0.000 1.027 41 Y CA -1.979 56.211 58.100 0.150 0.000 1.219 41 Y CB 0.944 39.486 38.460 0.138 0.000 1.110 41 Y HN 0.398 nan 8.280 nan 0.000 0.614 42 P HA 0.093 nan 4.420 nan 0.000 0.279 42 P C 0.154 177.527 177.300 0.122 0.000 1.282 42 P CA -0.149 63.063 63.100 0.187 0.000 0.788 42 P CB 1.180 32.933 31.700 0.088 0.000 1.139 43 S N -1.518 114.234 115.700 0.088 0.000 3.533 43 S HA -0.173 4.295 4.470 -0.002 0.000 0.347 43 S C 0.486 175.132 174.600 0.076 0.000 1.101 43 S CA 1.190 59.424 58.200 0.057 0.000 1.009 43 S CB -2.522 60.686 63.200 0.014 0.000 0.916 43 S HN 0.583 nan 8.310 nan 0.000 0.496 44 S N -1.441 114.323 115.700 0.107 0.000 3.635 44 S HA -0.300 4.169 4.470 -0.002 0.000 0.328 44 S C 1.176 175.838 174.600 0.104 0.000 1.135 44 S CA 1.242 59.502 58.200 0.099 0.000 0.942 44 S CB -1.314 61.926 63.200 0.067 0.000 0.930 44 S HN 0.817 nan 8.310 nan 0.000 0.512 45 Q N -0.162 119.723 119.800 0.141 0.000 2.234 45 Q HA -0.040 4.299 4.340 -0.002 0.000 0.206 45 Q C 1.810 177.902 176.000 0.153 0.000 0.980 45 Q CA 1.417 57.318 55.803 0.162 0.000 0.869 45 Q CB -0.155 28.727 28.738 0.240 0.000 0.912 45 Q HN 0.733 nan 8.270 nan 0.000 0.436 46 L N -1.344 119.958 121.223 0.133 0.000 2.616 46 L HA 0.291 4.630 4.340 -0.002 0.000 0.229 46 L C 0.764 177.660 176.870 0.043 0.000 1.110 46 L CA 0.060 54.935 54.840 0.058 0.000 0.884 46 L CB 0.650 42.702 42.059 -0.012 0.000 1.115 46 L HN 0.229 nan 8.230 nan 0.000 0.481 47 G N 0.121 108.955 108.800 0.057 0.000 2.347 47 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.341 47 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.341 47 G C -1.565 173.363 174.900 0.047 0.000 1.287 47 G CA -0.373 44.752 45.100 0.042 0.000 0.984 47 G HN 0.051 nan 8.290 nan 0.000 0.526 48 D N -0.534 119.886 120.400 0.033 0.000 2.414 48 D HA 0.281 4.920 4.640 -0.002 0.000 0.251 48 D C 1.238 177.556 176.300 0.029 0.000 1.252 48 D CA 0.482 54.499 54.000 0.029 0.000 0.999 48 D CB 0.505 41.313 40.800 0.013 0.000 1.093 48 D HN 0.456 nan 8.370 nan 0.000 0.515 49 D N 0.392 120.805 120.400 0.022 0.000 2.144 49 D HA -0.237 4.402 4.640 -0.002 0.000 0.199 49 D C 1.795 178.097 176.300 0.003 0.000 0.984 49 D CA 1.180 55.191 54.000 0.018 0.000 0.834 49 D CB -0.392 40.410 40.800 0.002 0.000 0.955 49 D HN 0.450 nan 8.370 nan 0.000 0.465 50 R N 0.729 121.224 120.500 -0.009 0.000 2.083 50 R HA 0.009 4.348 4.340 -0.002 0.000 0.237 50 R C 2.584 178.901 176.300 0.029 0.000 1.137 50 R CA 1.679 57.781 56.100 0.004 0.000 0.951 50 R CB -0.552 29.735 30.300 -0.022 0.000 0.851 50 R HN 0.302 nan 8.270 nan 0.000 0.434 51 A N 0.913 123.745 122.820 0.019 0.000 1.930 51 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 51 A C 2.161 179.756 177.584 0.018 0.000 1.175 51 A CA 1.212 53.261 52.037 0.020 0.000 0.627 51 A CB -0.349 18.661 19.000 0.017 0.000 0.815 51 A HN 0.188 nan 8.150 nan 0.000 0.443 52 M N -0.756 118.857 119.600 0.022 0.000 2.254 52 M HA -0.000 4.479 4.480 -0.002 0.000 0.265 52 M C 2.003 178.308 176.300 0.009 0.000 1.066 52 M CA 0.948 56.259 55.300 0.017 0.000 1.123 52 M CB -0.331 32.292 32.600 0.039 0.000 1.388 52 M HN 0.374 nan 8.290 nan 0.000 0.425 53 L N 0.036 121.272 121.223 0.021 0.000 2.046 53 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 53 L C 2.393 179.273 176.870 0.017 0.000 1.077 53 L CA 1.369 56.225 54.840 0.026 0.000 0.747 53 L CB -0.534 41.562 42.059 0.062 0.000 0.896 53 L HN 0.273 nan 8.230 nan 0.000 0.432 54 K N -0.256 120.163 120.400 0.031 0.000 2.097 54 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 54 K C 2.080 178.677 176.600 -0.004 0.000 1.049 54 K CA 1.314 57.613 56.287 0.019 0.000 0.933 54 K CB -0.165 32.355 32.500 0.032 0.000 0.717 54 K HN 0.426 nan 8.250 nan 0.000 0.442 55 Q N 0.540 120.334 119.800 -0.011 0.000 2.119 55 Q HA -0.112 4.227 4.340 -0.002 0.000 0.201 55 Q C 2.056 178.029 176.000 -0.045 0.000 0.972 55 Q CA 0.935 56.721 55.803 -0.028 0.000 0.847 55 Q CB -0.071 28.647 28.738 -0.034 0.000 0.903 55 Q HN 0.127 nan 8.270 nan 0.000 0.433 56 L N 0.945 122.138 121.223 -0.050 0.000 2.083 56 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 56 L C 2.297 179.131 176.870 -0.061 0.000 1.083 56 L CA 1.707 56.504 54.840 -0.073 0.000 0.752 56 L CB -0.389 41.623 42.059 -0.078 0.000 0.899 56 L HN 0.105 nan 8.230 nan 0.000 0.433 57 K N -0.136 120.238 120.400 -0.044 0.000 2.025 57 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 57 K C 1.673 178.252 176.600 -0.035 0.000 1.049 57 K CA 1.687 57.948 56.287 -0.043 0.000 0.933 57 K CB -0.129 32.346 32.500 -0.041 0.000 0.714 57 K HN 0.444 nan 8.250 nan 0.000 0.438 58 D N -1.499 118.884 120.400 -0.029 0.000 2.347 58 D HA 0.015 4.654 4.640 -0.002 0.000 0.213 58 D C 1.104 177.387 176.300 -0.028 0.000 0.985 58 D CA 1.007 54.993 54.000 -0.023 0.000 0.879 58 D CB 0.318 41.108 40.800 -0.016 0.000 0.919 58 D HN 0.456 nan 8.370 nan 0.000 0.526 59 G N -0.263 108.512 108.800 -0.041 0.000 2.176 59 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.232 59 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.232 59 G C 1.116 175.987 174.900 -0.048 0.000 0.986 59 G CA 0.689 45.761 45.100 -0.047 0.000 0.643 59 G HN 0.672 nan 8.290 nan 0.000 0.522 60 S N -1.231 114.442 115.700 -0.045 0.000 2.527 60 S HA 0.560 5.029 4.470 -0.002 0.000 0.222 60 S C 0.612 175.172 174.600 -0.067 0.000 0.985 60 S CA 1.030 59.202 58.200 -0.047 0.000 0.921 60 S CB 0.555 63.732 63.200 -0.038 0.000 0.772 60 S HN 1.327 nan 8.310 nan 0.000 0.529 61 L N 0.899 122.075 121.223 -0.078 0.000 2.401 61 L HA 0.564 4.903 4.340 -0.002 0.000 0.266 61 L C -0.270 176.522 176.870 -0.130 0.000 0.991 61 L CA -0.299 54.485 54.840 -0.093 0.000 0.818 61 L CB 1.816 43.827 42.059 -0.080 0.000 1.321 61 L HN -0.151 nan 8.230 nan 0.000 0.413 62 D N 3.051 123.362 120.400 -0.148 0.000 2.197 62 D HA 0.082 4.721 4.640 -0.002 0.000 0.212 62 D C -0.340 175.570 176.300 -0.650 0.000 0.963 62 D CA 1.657 55.434 54.000 -0.372 0.000 0.864 62 D CB 0.294 40.898 40.800 -0.326 0.000 1.009 62 D HN 0.291 nan 8.370 nan 0.000 0.479 63 F N -0.449 119.365 119.950 -0.226 0.000 2.576 63 F HA 0.460 4.986 4.527 -0.002 0.000 0.313 63 F C 0.357 175.750 175.800 -0.679 0.000 1.078 63 F CA -0.656 56.999 58.000 -0.574 0.000 0.921 63 F CB 2.580 40.968 39.000 -1.021 0.000 1.232 63 F HN -0.393 nan 8.300 nan 0.000 0.459 64 T N 1.006 115.250 114.554 -0.517 0.000 2.762 64 T HA 0.617 4.966 4.350 -0.002 0.000 0.301 64 T C -1.917 172.635 174.700 -0.246 0.000 1.299 64 T CA -0.524 61.405 62.100 -0.284 0.000 1.005 64 T CB 0.807 69.658 68.868 -0.029 0.000 1.377 64 T HN 0.207 nan 8.240 nan 0.000 0.504 65 F N 1.656 121.677 119.950 0.118 0.000 2.421 65 F HA 0.835 5.360 4.527 -0.002 0.000 0.337 65 F C 0.639 176.452 175.800 0.021 0.000 1.105 65 F CA -0.705 57.321 58.000 0.043 0.000 1.049 65 F CB 1.670 40.715 39.000 0.074 0.000 1.139 65 F HN 0.722 nan 8.300 nan 0.000 0.479 66 A N 2.422 125.386 122.820 0.240 0.000 2.587 66 A HA 0.651 4.970 4.320 -0.002 0.000 0.293 66 A C -0.982 176.649 177.584 0.078 0.000 1.087 66 A CA -0.890 51.210 52.037 0.106 0.000 0.692 66 A CB 1.394 20.404 19.000 0.017 0.000 1.291 66 A HN 0.740 nan 8.150 nan 0.000 0.407 67 E N 0.637 120.840 120.200 0.004 0.000 2.283 67 E HA 0.478 4.826 4.350 -0.002 0.000 0.271 67 E C 0.204 176.826 176.600 0.037 0.000 1.031 67 E CA -0.104 56.284 56.400 -0.020 0.000 0.868 67 E CB 1.329 30.989 29.700 -0.067 0.000 1.094 67 E HN 0.337 nan 8.360 nan 0.000 0.401 68 S N 2.001 117.641 115.700 -0.099 0.000 2.380 68 S HA -0.272 4.196 4.470 -0.002 0.000 0.229 68 S C 1.829 176.427 174.600 -0.003 0.000 1.043 68 S CA 1.631 59.671 58.200 -0.266 0.000 1.038 68 S CB -0.512 61.965 63.200 -1.205 0.000 0.872 68 S HN 0.697 nan 8.310 nan 0.000 0.456 69 A N 1.239 124.082 122.820 0.038 0.000 2.070 69 A HA -0.070 4.248 4.320 -0.002 0.000 0.220 69 A C 2.016 179.695 177.584 0.159 0.000 1.159 69 A CA 1.514 53.681 52.037 0.217 0.000 0.656 69 A CB -0.454 18.650 19.000 0.173 0.000 0.800 69 A HN 0.292 nan 8.150 nan 0.000 0.453 70 R N -0.690 119.836 120.500 0.043 0.000 2.152 70 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 70 R C 0.998 177.194 176.300 -0.174 0.000 1.117 70 R CA 1.145 57.175 56.100 -0.117 0.000 0.981 70 R CB -0.961 29.194 30.300 -0.242 0.000 0.870 70 R HN 0.523 nan 8.270 nan 0.000 0.451 71 F N 1.241 121.289 119.950 0.164 0.000 2.771 71 F HA -0.059 4.467 4.527 -0.002 0.000 0.299 71 F C 2.076 178.026 175.800 0.250 0.000 1.177 71 F CA 0.877 59.061 58.000 0.307 0.000 1.450 71 F CB -0.354 38.860 39.000 0.357 0.000 1.114 71 F HN 0.248 nan 8.300 nan 0.000 0.587 72 Q N -0.389 119.578 119.800 0.278 0.000 2.291 72 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 72 Q C 1.741 177.744 176.000 0.004 0.000 0.976 72 Q CA 1.206 57.135 55.803 0.210 0.000 0.875 72 Q CB -0.522 28.334 28.738 0.196 0.000 0.927 72 Q HN 0.330 nan 8.270 nan 0.000 0.450 73 L N -0.079 121.025 121.223 -0.199 0.000 2.127 73 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 73 L C 1.607 178.023 176.870 -0.757 0.000 1.089 73 L CA 1.735 56.248 54.840 -0.544 0.000 0.757 73 L CB -0.534 41.008 42.059 -0.860 0.000 0.899 73 L HN 0.283 nan 8.230 nan 0.000 0.434 74 F N -3.330 116.492 119.950 -0.213 0.000 2.500 74 F HA 0.133 4.659 4.527 -0.001 0.000 0.285 74 F C 0.169 175.568 175.800 -0.667 0.000 1.088 74 F CA -0.373 57.294 58.000 -0.554 0.000 1.432 74 F CB -0.097 38.367 39.000 -0.892 0.000 1.131 74 F HN -0.189 nan 8.300 nan 0.000 0.582 75 Y N 0.259 120.748 120.300 0.315 0.000 2.526 75 Y HA 0.395 4.944 4.550 -0.002 0.000 0.328 75 Y C -2.029 174.004 175.900 0.221 0.000 0.995 75 Y CA -3.781 54.468 58.100 0.248 0.000 1.304 75 Y CB 0.378 39.007 38.460 0.281 0.000 1.096 75 Y HN -0.168 nan 8.280 nan 0.000 0.499 76 P HA -0.255 nan 4.420 nan 0.000 0.217 76 P C 1.461 178.925 177.300 0.273 0.000 1.148 76 P CA 1.829 65.041 63.100 0.187 0.000 0.834 76 P CB 0.386 32.141 31.700 0.091 0.000 0.783 77 E N 0.075 120.433 120.200 0.262 0.000 2.333 77 E HA -0.162 4.187 4.350 -0.002 0.000 0.198 77 E C 1.634 178.495 176.600 0.435 0.000 1.007 77 E CA 1.489 58.065 56.400 0.294 0.000 0.845 77 E CB -1.012 28.775 29.700 0.145 0.000 0.766 77 E HN 0.188 nan 8.360 nan 0.000 0.507 78 A N 1.408 124.551 122.820 0.538 0.000 2.168 78 A HA 0.251 4.570 4.320 -0.002 0.000 0.215 78 A C 2.391 180.285 177.584 0.517 0.000 1.152 78 A CA 1.045 53.487 52.037 0.675 0.000 0.716 78 A CB -0.463 18.972 19.000 0.725 0.000 0.794 78 A HN 0.390 nan 8.150 nan 0.000 0.465 79 A N -0.417 122.622 122.820 0.365 0.000 2.032 79 A HA -0.101 4.218 4.320 -0.002 0.000 0.221 79 A C 2.150 179.703 177.584 -0.050 0.000 1.165 79 A CA 1.593 53.753 52.037 0.205 0.000 0.645 79 A CB -1.013 18.130 19.000 0.239 0.000 0.807 79 A HN 0.719 nan 8.150 nan 0.000 0.453 80 V N -1.086 118.692 119.914 -0.227 0.000 2.363 80 V HA -0.310 3.809 4.120 -0.002 0.000 0.254 80 V C 2.161 178.053 176.094 -0.336 0.000 1.074 80 V CA 2.530 64.496 62.300 -0.557 0.000 1.069 80 V CB -0.746 30.711 31.823 -0.610 0.000 0.659 80 V HN 0.613 nan 8.190 nan 0.000 0.455 81 F N 0.410 120.341 119.950 -0.031 0.000 2.269 81 F HA 0.016 4.542 4.527 -0.002 0.000 0.301 81 F C 2.000 177.793 175.800 -0.012 0.000 1.082 81 F CA 1.342 59.351 58.000 0.015 0.000 1.360 81 F CB -0.421 38.631 39.000 0.088 0.000 1.041 81 F HN 0.271 nan 8.300 nan 0.000 0.512 82 A N -0.744 122.162 122.820 0.144 0.000 2.564 82 A HA 0.351 4.670 4.320 -0.002 0.000 0.279 82 A C 0.119 177.742 177.584 0.065 0.000 1.232 82 A CA -0.236 51.854 52.037 0.088 0.000 0.950 82 A CB -0.322 18.736 19.000 0.096 0.000 1.138 82 A HN 0.007 nan 8.150 nan 0.000 0.526 83 L N 1.408 122.632 121.223 0.002 0.000 2.455 83 L HA 0.301 4.639 4.340 -0.002 0.000 0.272 83 L C -2.410 174.560 176.870 0.166 0.000 1.174 83 L CA -1.779 53.108 54.840 0.077 0.000 0.869 83 L CB 0.225 42.194 42.059 -0.150 0.000 1.130 83 L HN 0.035 nan 8.230 nan 0.000 0.474 84 P HA 0.105 nan 4.420 nan 0.000 0.271 84 P C -0.678 176.834 177.300 0.353 0.000 1.220 84 P CA 0.210 63.434 63.100 0.207 0.000 0.768 84 P CB 0.204 32.122 31.700 0.364 0.000 0.848 85 Y N -0.106 120.338 120.300 0.241 0.000 4.929 85 Y HA -0.279 4.269 4.550 -0.003 0.000 0.253 85 Y C 1.642 177.633 175.900 0.152 0.000 0.946 85 Y CA 0.556 58.787 58.100 0.218 0.000 1.905 85 Y CB -2.630 35.994 38.460 0.274 0.000 1.400 85 Y HN 0.111 nan 8.280 nan 0.000 0.531 86 V N 0.071 120.070 119.914 0.142 0.000 2.453 86 V HA -0.147 3.971 4.120 -0.002 0.000 0.247 86 V C 1.233 177.311 176.094 -0.027 0.000 1.048 86 V CA 1.491 63.764 62.300 -0.044 0.000 1.049 86 V CB -0.107 31.570 31.823 -0.244 0.000 0.672 86 V HN 0.198 nan 8.190 nan 0.000 0.457 87 I N 0.756 121.326 120.570 -0.000 0.000 2.313 87 I HA 0.240 4.409 4.170 -0.002 0.000 0.286 87 I C 1.323 177.467 176.117 0.046 0.000 1.091 87 I CA 0.252 61.565 61.300 0.023 0.000 1.216 87 I CB 0.451 38.487 38.000 0.060 0.000 1.434 87 I HN 0.110 nan 8.210 nan 0.000 0.487 88 S N 5.305 121.041 115.700 0.060 0.000 2.382 88 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 88 S C 0.720 175.360 174.600 0.068 0.000 1.027 88 S CA 1.319 59.568 58.200 0.081 0.000 0.991 88 S CB -0.208 63.037 63.200 0.076 0.000 0.823 88 S HN 0.892 nan 8.310 nan 0.000 0.469 89 N N -1.805 116.931 118.700 0.061 0.000 3.179 89 N HA 0.168 4.906 4.740 -0.002 0.000 0.250 89 N C -0.099 175.466 175.510 0.092 0.000 1.507 89 N CA -0.814 52.273 53.050 0.062 0.000 0.883 89 N CB -0.089 38.419 38.487 0.034 0.000 1.435 89 N HN -0.118 nan 8.380 nan 0.000 0.532 90 Y N 0.525 120.773 120.300 -0.087 0.000 2.242 90 Y HA -0.013 4.535 4.550 -0.002 0.000 0.291 90 Y C 1.975 177.872 175.900 -0.006 0.000 1.137 90 Y CA 2.149 60.208 58.100 -0.069 0.000 1.181 90 Y CB -0.638 37.647 38.460 -0.292 0.000 0.989 90 Y HN 0.789 nan 8.280 nan 0.000 0.527 91 N N -0.101 118.510 118.700 -0.149 0.000 2.061 91 N HA -0.206 4.533 4.740 -0.002 0.000 0.193 91 N C 1.724 177.164 175.510 -0.117 0.000 1.030 91 N CA 2.316 55.264 53.050 -0.170 0.000 0.856 91 N CB -0.550 37.897 38.487 -0.067 0.000 1.023 91 N HN 0.209 nan 8.380 nan 0.000 0.424 92 V N 0.649 120.535 119.914 -0.046 0.000 2.287 92 V HA -0.242 3.876 4.120 -0.002 0.000 0.248 92 V C 2.454 178.552 176.094 0.007 0.000 1.053 92 V CA 1.962 64.255 62.300 -0.011 0.000 1.027 92 V CB -1.361 30.469 31.823 0.011 0.000 0.646 92 V HN 0.531 nan 8.190 nan 0.000 0.447 93 A N -0.636 122.196 122.820 0.021 0.000 1.908 93 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 93 A C 2.199 179.806 177.584 0.039 0.000 1.181 93 A CA 2.085 54.188 52.037 0.110 0.000 0.627 93 A CB -0.480 18.643 19.000 0.204 0.000 0.818 93 A HN 0.667 nan 8.150 nan 0.000 0.445 94 Q N -0.502 119.197 119.800 -0.168 0.000 2.079 94 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 94 Q C 1.936 177.996 176.000 0.100 0.000 0.974 94 Q CA 1.344 57.113 55.803 -0.057 0.000 0.840 94 Q CB -0.179 28.425 28.738 -0.222 0.000 0.898 94 Q HN 0.491 nan 8.270 nan 0.000 0.430 95 K N 0.605 121.027 120.400 0.038 0.000 2.103 95 K HA -0.011 4.308 4.320 -0.002 0.000 0.204 95 K C 2.094 178.742 176.600 0.080 0.000 1.052 95 K CA 1.002 57.329 56.287 0.067 0.000 0.945 95 K CB -0.300 32.215 32.500 0.026 0.000 0.722 95 K HN 0.150 nan 8.250 nan 0.000 0.443 96 A N 1.696 124.567 122.820 0.085 0.000 1.883 96 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 96 A C 2.210 179.897 177.584 0.172 0.000 1.186 96 A CA 1.446 53.553 52.037 0.116 0.000 0.624 96 A CB -0.543 18.509 19.000 0.087 0.000 0.822 96 A HN 0.214 nan 8.150 nan 0.000 0.444 97 L N -2.456 118.847 121.223 0.133 0.000 2.095 97 L HA 0.134 4.472 4.340 -0.002 0.000 0.204 97 L C 1.779 178.437 176.870 -0.353 0.000 1.080 97 L CA 1.857 56.605 54.840 -0.153 0.000 0.759 97 L CB -0.435 41.312 42.059 -0.520 0.000 0.914 97 L HN 0.331 nan 8.230 nan 0.000 0.439 98 F N -1.299 118.660 119.950 0.015 0.000 2.717 98 F HA 0.195 4.721 4.527 -0.002 0.000 0.295 98 F C 1.084 176.874 175.800 -0.015 0.000 1.117 98 F CA -0.036 57.952 58.000 -0.019 0.000 1.361 98 F CB 0.028 39.010 39.000 -0.029 0.000 1.112 98 F HN 0.078 nan 8.300 nan 0.000 0.594 99 D N -0.835 119.655 120.400 0.150 0.000 2.513 99 D HA 0.107 4.746 4.640 -0.002 0.000 0.222 99 D C 0.510 176.846 176.300 0.061 0.000 1.210 99 D CA 0.425 54.481 54.000 0.093 0.000 0.825 99 D CB 0.269 41.115 40.800 0.076 0.000 1.037 99 D HN 0.117 nan 8.370 nan 0.000 0.506 100 T N -2.554 112.036 114.554 0.060 0.000 2.932 100 T HA 0.379 4.728 4.350 -0.002 0.000 0.289 100 T C 1.138 175.864 174.700 0.044 0.000 1.039 100 T CA -0.599 61.539 62.100 0.065 0.000 1.024 100 T CB 2.968 71.905 68.868 0.115 0.000 1.090 100 T HN -0.293 nan 8.240 nan 0.000 0.496 101 E N 0.712 120.942 120.200 0.051 0.000 2.085 101 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 101 E C 1.481 178.094 176.600 0.021 0.000 0.994 101 E CA 1.555 57.972 56.400 0.028 0.000 0.801 101 E CB -0.587 29.134 29.700 0.035 0.000 0.743 101 E HN 0.707 nan 8.360 nan 0.000 0.453 102 F N 0.369 120.295 119.950 -0.040 0.000 2.065 102 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 102 F C 2.034 177.813 175.800 -0.035 0.000 1.112 102 F CA 2.403 60.375 58.000 -0.045 0.000 1.212 102 F CB -0.940 38.024 39.000 -0.060 0.000 0.975 102 F HN 0.079 nan 8.300 nan 0.000 0.476 103 G N 0.273 108.820 108.800 -0.422 0.000 2.421 103 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 103 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 103 G C 1.737 176.425 174.900 -0.353 0.000 1.171 103 G CA 0.908 45.746 45.100 -0.437 0.000 0.775 103 G HN 0.404 nan 8.290 nan 0.000 0.543 104 K N 0.256 120.536 120.400 -0.200 0.000 2.057 104 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 104 K C 2.115 178.606 176.600 -0.182 0.000 1.049 104 K CA 1.352 57.556 56.287 -0.139 0.000 0.931 104 K CB -0.114 32.352 32.500 -0.058 0.000 0.714 104 K HN 0.132 nan 8.250 nan 0.000 0.440 105 D N 0.904 121.179 120.400 -0.210 0.000 2.144 105 D HA -0.122 4.517 4.640 -0.002 0.000 0.200 105 D C 1.800 177.912 176.300 -0.313 0.000 0.978 105 D CA 0.591 54.462 54.000 -0.215 0.000 0.833 105 D CB -0.143 40.557 40.800 -0.166 0.000 0.961 105 D HN -0.002 nan 8.370 nan 0.000 0.470 106 L N 0.946 121.907 121.223 -0.436 0.000 2.017 106 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 106 L C 2.099 178.728 176.870 -0.402 0.000 1.073 106 L CA 1.383 55.935 54.840 -0.480 0.000 0.745 106 L CB -0.558 41.164 42.059 -0.562 0.000 0.894 106 L HN -0.006 nan 8.230 nan 0.000 0.432 107 I N -0.624 119.734 120.570 -0.353 0.000 2.208 107 I HA -0.358 3.811 4.170 -0.002 0.000 0.245 107 I C 2.434 178.425 176.117 -0.211 0.000 1.097 107 I CA 1.529 62.660 61.300 -0.281 0.000 1.363 107 I CB -0.435 37.444 38.000 -0.202 0.000 1.051 107 I HN 0.286 nan 8.210 nan 0.000 0.413 108 K N 0.814 121.103 120.400 -0.185 0.000 2.057 108 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 108 K C 2.150 178.662 176.600 -0.147 0.000 1.050 108 K CA 1.247 57.452 56.287 -0.138 0.000 0.935 108 K CB -0.112 32.320 32.500 -0.115 0.000 0.715 108 K HN 0.250 nan 8.250 nan 0.000 0.439 109 K N 0.669 120.944 120.400 -0.209 0.000 2.032 109 K HA -0.109 4.210 4.320 -0.002 0.000 0.209 109 K C 2.158 178.691 176.600 -0.111 0.000 1.048 109 K CA 1.644 57.812 56.287 -0.198 0.000 0.927 109 K CB -0.107 32.120 32.500 -0.454 0.000 0.712 109 K HN 0.102 nan 8.250 nan 0.000 0.441 110 M N 0.711 120.208 119.600 -0.172 0.000 2.106 110 M HA -0.240 4.239 4.480 -0.002 0.000 0.259 110 M C 1.968 178.201 176.300 -0.112 0.000 1.068 110 M CA 1.681 56.881 55.300 -0.167 0.000 1.100 110 M CB -0.396 32.007 32.600 -0.328 0.000 1.351 110 M HN 0.154 nan 8.290 nan 0.000 0.404 111 D N 0.376 120.710 120.400 -0.111 0.000 2.078 111 D HA -0.136 4.502 4.640 -0.002 0.000 0.193 111 D C 1.809 178.078 176.300 -0.052 0.000 0.990 111 D CA 1.696 55.653 54.000 -0.072 0.000 0.827 111 D CB 0.085 40.847 40.800 -0.063 0.000 0.975 111 D HN 0.208 nan 8.370 nan 0.000 0.451 112 K N -0.449 119.921 120.400 -0.051 0.000 2.044 112 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 112 K C 1.726 178.312 176.600 -0.022 0.000 1.049 112 K CA 1.338 57.605 56.287 -0.033 0.000 0.945 112 K CB 0.104 32.584 32.500 -0.033 0.000 0.724 112 K HN 0.187 nan 8.250 nan 0.000 0.440 113 D N 0.393 120.785 120.400 -0.013 0.000 2.183 113 D HA -0.029 4.610 4.640 -0.002 0.000 0.205 113 D C 1.672 177.946 176.300 -0.044 0.000 0.962 113 D CA 0.963 54.967 54.000 0.007 0.000 0.849 113 D CB 0.197 41.052 40.800 0.093 0.000 0.978 113 D HN 0.118 nan 8.370 nan 0.000 0.488 114 L N -0.705 120.473 121.223 -0.075 0.000 2.664 114 L HA 0.297 4.635 4.340 -0.002 0.000 0.233 114 L C 1.150 177.968 176.870 -0.086 0.000 1.113 114 L CA 0.275 55.032 54.840 -0.137 0.000 0.896 114 L CB 0.381 42.325 42.059 -0.192 0.000 1.163 114 L HN 0.086 nan 8.230 nan 0.000 0.497 115 G N 1.217 109.979 108.800 -0.062 0.000 2.147 115 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.244 115 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.244 115 G C -0.117 174.749 174.900 -0.056 0.000 1.005 115 G CA 0.109 45.179 45.100 -0.050 0.000 0.713 115 G HN 0.126 nan 8.290 nan 0.000 0.515 116 V N 0.394 120.270 119.914 -0.063 0.000 2.540 116 V HA 0.687 4.806 4.120 -0.002 0.000 0.302 116 V C 0.373 176.410 176.094 -0.095 0.000 1.035 116 V CA -0.293 61.964 62.300 -0.071 0.000 0.873 116 V CB 2.090 33.896 31.823 -0.029 0.000 0.992 116 V HN 0.262 nan 8.190 nan 0.000 0.428 117 T N 5.954 120.431 114.554 -0.129 0.000 2.749 117 T HA 0.374 4.723 4.350 -0.002 0.000 0.287 117 T C -0.402 174.199 174.700 -0.164 0.000 0.970 117 T CA -0.230 61.770 62.100 -0.167 0.000 0.980 117 T CB 0.895 69.591 68.868 -0.287 0.000 0.924 117 T HN 0.397 nan 8.240 nan 0.000 0.456 118 L N 5.829 126.985 121.223 -0.112 0.000 2.385 118 L HA 0.304 4.643 4.340 -0.002 0.000 0.281 118 L C 0.526 177.389 176.870 -0.012 0.000 1.106 118 L CA 0.145 54.956 54.840 -0.048 0.000 0.856 118 L CB -0.494 41.532 42.059 -0.054 0.000 1.186 118 L HN 0.730 nan 8.230 nan 0.000 0.453 119 L N 3.281 124.504 121.223 -0.001 0.000 2.253 119 L HA 0.215 4.554 4.340 -0.002 0.000 0.205 119 L C 0.696 177.586 176.870 0.033 0.000 1.078 119 L CA 0.696 55.524 54.840 -0.020 0.000 0.805 119 L CB -0.124 41.922 42.059 -0.022 0.000 0.963 119 L HN 0.855 nan 8.230 nan 0.000 0.459 120 S N -1.832 113.936 115.700 0.114 0.000 2.595 120 S HA 0.335 4.803 4.470 -0.002 0.000 0.270 120 S C -1.208 173.561 174.600 0.282 0.000 1.145 120 S CA -0.871 57.408 58.200 0.132 0.000 0.825 120 S CB 2.163 65.315 63.200 -0.080 0.000 1.107 120 S HN 0.093 nan 8.310 nan 0.000 0.461 121 Q N 0.691 120.671 119.800 0.299 0.000 2.340 121 Q HA 0.722 5.060 4.340 -0.002 0.000 0.268 121 Q C -1.115 175.046 176.000 0.268 0.000 1.031 121 Q CA -0.911 55.075 55.803 0.305 0.000 0.804 121 Q CB 1.889 30.855 28.738 0.380 0.000 1.286 121 Q HN 1.127 nan 8.270 nan 0.000 0.448 122 A N 3.123 126.027 122.820 0.141 0.000 2.354 122 A HA 0.484 4.803 4.320 -0.002 0.000 0.321 122 A C -1.776 175.725 177.584 -0.139 0.000 1.125 122 A CA -0.576 51.445 52.037 -0.026 0.000 0.799 122 A CB 0.841 19.553 19.000 -0.481 0.000 1.293 122 A HN 0.783 nan 8.150 nan 0.000 0.452 123 Y N 0.939 120.854 120.300 -0.643 0.000 2.377 123 Y HA 0.339 4.888 4.550 -0.002 0.000 0.330 123 Y C 0.481 175.991 175.900 -0.649 0.000 1.108 123 Y CA -0.039 57.520 58.100 -0.900 0.000 1.308 123 Y CB 0.792 38.462 38.460 -1.316 0.000 1.216 123 Y HN 0.701 nan 8.280 nan 0.000 0.518 124 N N 3.376 121.342 118.700 -1.224 0.000 2.351 124 N HA 0.371 5.110 4.740 -0.002 0.000 0.254 124 N C -0.767 173.676 175.510 -1.779 0.000 1.241 124 N CA 0.632 52.627 53.050 -1.757 0.000 0.883 124 N CB 0.376 38.304 38.487 -0.933 0.000 1.202 124 N HN 1.040 nan 8.380 nan 0.000 0.512 125 G N -0.481 107.147 108.800 -1.953 0.000 2.663 125 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.686 125 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.686 125 G C -0.791 173.809 174.900 -0.501 0.000 1.246 125 G CA -0.767 43.733 45.100 -1.000 0.000 0.795 125 G HN 0.093 nan 8.290 nan 0.000 0.627 126 T N 1.862 116.346 114.554 -0.117 0.000 2.855 126 T HA 0.650 4.999 4.350 -0.002 0.000 0.281 126 T C 0.699 175.324 174.700 -0.125 0.000 1.007 126 T CA -0.673 61.391 62.100 -0.060 0.000 1.009 126 T CB 1.316 70.221 68.868 0.061 0.000 0.983 126 T HN 0.671 nan 8.240 nan 0.000 0.455 127 R N 2.216 122.545 120.500 -0.286 0.000 2.390 127 R HA 0.400 4.739 4.340 -0.002 0.000 0.291 127 R C 0.126 176.229 176.300 -0.329 0.000 1.070 127 R CA -0.632 55.264 56.100 -0.339 0.000 1.014 127 R CB 0.514 30.487 30.300 -0.545 0.000 1.007 127 R HN 0.498 nan 8.270 nan 0.000 0.466 128 Q N 0.646 120.463 119.800 0.029 0.000 2.552 128 Q HA 0.414 4.752 4.340 -0.002 0.000 0.289 128 Q C -0.784 175.394 176.000 0.297 0.000 1.097 128 Q CA -0.711 55.202 55.803 0.183 0.000 0.812 128 Q CB 2.388 31.214 28.738 0.146 0.000 1.460 128 Q HN 0.492 nan 8.270 nan 0.000 0.452 129 T N 1.358 116.059 114.554 0.245 0.000 2.786 129 T HA 0.478 4.827 4.350 -0.002 0.000 0.283 129 T C -0.017 174.777 174.700 0.156 0.000 0.992 129 T CA -0.616 61.609 62.100 0.209 0.000 0.954 129 T CB 1.033 70.036 68.868 0.225 0.000 0.934 129 T HN 0.652 nan 8.240 nan 0.000 0.440 130 T N 0.288 114.916 114.554 0.124 0.000 2.927 130 T HA 0.856 5.205 4.350 -0.002 0.000 0.281 130 T C 0.028 174.770 174.700 0.071 0.000 0.998 130 T CA -0.665 61.490 62.100 0.092 0.000 1.019 130 T CB 1.336 70.234 68.868 0.050 0.000 1.061 130 T HN 0.753 nan 8.240 nan 0.000 0.518 131 S N 0.280 116.039 115.700 0.098 0.000 2.636 131 S HA 0.371 4.840 4.470 -0.002 0.000 0.266 131 S C -0.226 174.474 174.600 0.167 0.000 1.147 131 S CA -0.655 57.593 58.200 0.079 0.000 0.815 131 S CB 0.842 64.070 63.200 0.047 0.000 1.119 131 S HN 0.879 nan 8.310 nan 0.000 0.470 132 N N -0.048 118.708 118.700 0.093 0.000 2.280 132 N HA 0.176 4.914 4.740 -0.002 0.000 0.192 132 N C 0.083 175.644 175.510 0.084 0.000 1.109 132 N CA -0.411 52.734 53.050 0.159 0.000 0.855 132 N CB -0.243 38.268 38.487 0.040 0.000 0.974 132 N HN 0.819 nan 8.380 nan 0.000 0.482 133 R N -1.828 118.546 120.500 -0.210 0.000 2.707 133 R HA 0.759 5.098 4.340 -0.002 0.000 0.272 133 R C -1.231 174.492 176.300 -0.962 0.000 1.011 133 R CA -1.022 54.647 56.100 -0.718 0.000 0.893 133 R CB 0.852 30.947 30.300 -0.342 0.000 1.233 133 R HN -0.069 nan 8.270 nan 0.000 0.464 134 A N 2.690 124.743 122.820 -1.279 0.000 2.520 134 A HA 0.268 4.586 4.320 -0.002 0.000 0.245 134 A C 0.152 177.601 177.584 -0.225 0.000 1.072 134 A CA -0.265 51.389 52.037 -0.637 0.000 0.761 134 A CB -0.224 18.567 19.000 -0.348 0.000 1.004 134 A HN 0.641 nan 8.150 nan 0.000 0.499 135 I N 3.269 123.805 120.570 -0.057 0.000 2.276 135 I HA 0.098 4.267 4.170 -0.002 0.000 0.290 135 I C 0.451 176.612 176.117 0.073 0.000 1.109 135 I CA 0.017 61.340 61.300 0.039 0.000 1.229 135 I CB 0.167 38.235 38.000 0.113 0.000 1.452 135 I HN 0.809 nan 8.210 nan 0.000 0.497 136 N N 2.602 121.334 118.700 0.053 0.000 2.409 136 N HA 0.004 4.742 4.740 -0.002 0.000 0.174 136 N C 0.237 175.814 175.510 0.111 0.000 1.037 136 N CA 0.133 53.227 53.050 0.072 0.000 0.898 136 N CB 0.389 38.901 38.487 0.043 0.000 1.010 136 N HN 0.653 nan 8.380 nan 0.000 0.445 137 S N -1.444 114.333 115.700 0.128 0.000 2.661 137 S HA 0.253 4.722 4.470 -0.002 0.000 0.268 137 S C 0.409 175.105 174.600 0.160 0.000 1.162 137 S CA -0.866 57.442 58.200 0.181 0.000 0.817 137 S CB 0.475 63.730 63.200 0.093 0.000 1.141 137 S HN 0.013 nan 8.310 nan 0.000 0.477 138 I N 1.142 121.739 120.570 0.046 0.000 2.423 138 I HA -0.133 4.035 4.170 -0.002 0.000 0.254 138 I C 2.552 178.530 176.117 -0.232 0.000 1.151 138 I CA 1.676 62.745 61.300 -0.384 0.000 1.421 138 I CB -0.657 36.899 38.000 -0.740 0.000 1.079 138 I HN 0.858 nan 8.210 nan 0.000 0.431 139 A N 0.246 122.993 122.820 -0.121 0.000 1.948 139 A HA -0.287 4.031 4.320 -0.002 0.000 0.220 139 A C 1.870 179.404 177.584 -0.085 0.000 1.177 139 A CA 2.258 54.238 52.037 -0.095 0.000 0.636 139 A CB -0.622 18.344 19.000 -0.057 0.000 0.815 139 A HN 0.489 nan 8.150 nan 0.000 0.449 140 D N -0.733 119.633 120.400 -0.058 0.000 2.317 140 D HA -0.056 4.583 4.640 -0.002 0.000 0.211 140 D C 1.726 177.988 176.300 -0.063 0.000 0.966 140 D CA 0.631 54.599 54.000 -0.054 0.000 0.876 140 D CB -0.170 40.611 40.800 -0.031 0.000 0.927 140 D HN 0.320 nan 8.370 nan 0.000 0.519 141 M N 0.702 120.253 119.600 -0.082 0.000 2.296 141 M HA -0.054 4.424 4.480 -0.002 0.000 0.265 141 M C 0.624 176.850 176.300 -0.122 0.000 1.064 141 M CA 0.717 55.953 55.300 -0.106 0.000 1.109 141 M CB -0.764 31.729 32.600 -0.179 0.000 1.396 141 M HN -0.154 nan 8.290 nan 0.000 0.430 142 K N 0.666 120.993 120.400 -0.122 0.000 2.511 142 K HA 0.164 4.483 4.320 -0.002 0.000 0.280 142 K C 1.236 177.780 176.600 -0.094 0.000 1.008 142 K CA 0.694 56.915 56.287 -0.111 0.000 1.050 142 K CB -0.165 32.276 32.500 -0.097 0.000 0.889 142 K HN 0.498 nan 8.250 nan 0.000 0.484 143 G N 2.139 110.883 108.800 -0.093 0.000 2.245 143 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.264 143 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.264 143 G C -0.081 174.772 174.900 -0.078 0.000 0.985 143 G CA -0.006 45.046 45.100 -0.080 0.000 0.625 143 G HN 0.486 nan 8.290 nan 0.000 0.536 144 L N 1.691 122.864 121.223 -0.084 0.000 2.500 144 L HA 0.449 4.788 4.340 -0.002 0.000 0.272 144 L C 0.714 177.539 176.870 -0.076 0.000 1.149 144 L CA 0.252 55.047 54.840 -0.075 0.000 0.897 144 L CB 0.327 42.344 42.059 -0.070 0.000 1.178 144 L HN 0.174 nan 8.230 nan 0.000 0.473 145 K N 5.750 126.110 120.400 -0.067 0.000 2.262 145 K HA 0.268 4.587 4.320 -0.002 0.000 0.288 145 K C -0.976 175.589 176.600 -0.058 0.000 1.090 145 K CA -0.395 55.854 56.287 -0.063 0.000 0.918 145 K CB 0.446 32.911 32.500 -0.058 0.000 1.139 145 K HN 0.383 nan 8.250 nan 0.000 0.462 146 L N 4.247 125.437 121.223 -0.054 0.000 2.294 146 L HA 0.304 4.642 4.340 -0.002 0.000 0.283 146 L C -0.485 176.375 176.870 -0.017 0.000 1.015 146 L CA -0.701 54.118 54.840 -0.035 0.000 0.831 146 L CB 0.921 42.956 42.059 -0.039 0.000 1.217 146 L HN 0.398 nan 8.230 nan 0.000 0.420 147 R N 5.043 125.535 120.500 -0.014 0.000 2.442 147 R HA 0.620 4.959 4.340 -0.002 0.000 0.291 147 R C -1.269 175.067 176.300 0.060 0.000 1.069 147 R CA -0.062 56.044 56.100 0.010 0.000 1.022 147 R CB 0.693 30.983 30.300 -0.017 0.000 0.976 147 R HN 0.496 nan 8.270 nan 0.000 0.443 148 V N 1.239 121.196 119.914 0.071 0.000 2.962 148 V HA 0.746 4.865 4.120 -0.002 0.000 0.313 148 V C -2.455 173.694 176.094 0.093 0.000 1.099 148 V CA -2.727 59.632 62.300 0.098 0.000 0.971 148 V CB 1.870 33.747 31.823 0.091 0.000 1.028 148 V HN 0.903 nan 8.190 nan 0.000 0.430 149 P HA 0.097 nan 4.420 nan 0.000 0.272 149 P C 0.064 177.396 177.300 0.053 0.000 1.240 149 P CA -0.083 63.056 63.100 0.064 0.000 0.791 149 P CB 0.402 32.119 31.700 0.028 0.000 0.978 150 N N -0.675 118.051 118.700 0.043 0.000 3.103 150 N HA 0.367 5.105 4.740 -0.002 0.000 0.305 150 N C 0.036 175.567 175.510 0.036 0.000 1.232 150 N CA -0.092 52.980 53.050 0.037 0.000 1.190 150 N CB -0.665 37.842 38.487 0.032 0.000 1.461 150 N HN 0.576 nan 8.380 nan 0.000 0.538 151 A N -0.334 122.513 122.820 0.046 0.000 2.393 151 A HA 0.810 5.129 4.320 -0.002 0.000 0.306 151 A C 1.100 178.729 177.584 0.075 0.000 1.050 151 A CA -0.355 51.716 52.037 0.056 0.000 0.724 151 A CB 1.055 20.086 19.000 0.051 0.000 1.248 151 A HN 0.472 nan 8.150 nan 0.000 0.424 152 A N 1.517 124.397 122.820 0.101 0.000 1.940 152 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 152 A C 2.112 179.775 177.584 0.132 0.000 1.176 152 A CA 2.795 54.911 52.037 0.132 0.000 0.631 152 A CB -0.823 18.300 19.000 0.205 0.000 0.814 152 A HN 0.994 nan 8.150 nan 0.000 0.446 153 T N -0.293 114.366 114.554 0.175 0.000 2.821 153 T HA -0.108 4.240 4.350 -0.002 0.000 0.267 153 T C 1.838 176.611 174.700 0.121 0.000 1.046 153 T CA 1.570 63.785 62.100 0.191 0.000 1.139 153 T CB -0.524 68.475 68.868 0.220 0.000 0.871 153 T HN 0.614 nan 8.240 nan 0.000 0.454 154 N N 0.728 119.500 118.700 0.120 0.000 2.171 154 N HA 0.019 4.758 4.740 -0.002 0.000 0.184 154 N C 1.994 177.579 175.510 0.125 0.000 1.021 154 N CA 0.955 54.100 53.050 0.157 0.000 0.854 154 N CB -0.224 38.340 38.487 0.129 0.000 0.994 154 N HN 0.362 nan 8.380 nan 0.000 0.426 155 L N 1.426 122.677 121.223 0.046 0.000 1.989 155 L HA -0.162 4.177 4.340 -0.002 0.000 0.211 155 L C 2.692 179.504 176.870 -0.098 0.000 1.071 155 L CA 1.304 56.132 54.840 -0.020 0.000 0.749 155 L CB -0.624 41.422 42.059 -0.023 0.000 0.890 155 L HN 0.109 nan 8.230 nan 0.000 0.431 156 A N -0.578 122.131 122.820 -0.185 0.000 1.892 156 A HA -0.330 3.988 4.320 -0.002 0.000 0.218 156 A C 2.218 179.777 177.584 -0.042 0.000 1.188 156 A CA 2.143 53.984 52.037 -0.326 0.000 0.631 156 A CB -1.111 17.131 19.000 -1.264 0.000 0.822 156 A HN 0.533 nan 8.150 nan 0.000 0.447 157 Y N 0.722 120.991 120.300 -0.051 0.000 2.053 157 Y HA -0.204 4.345 4.550 -0.002 0.000 0.277 157 Y C 2.661 178.567 175.900 0.011 0.000 1.159 157 Y CA 1.768 59.899 58.100 0.051 0.000 1.125 157 Y CB -0.918 37.573 38.460 0.053 0.000 0.969 157 Y HN 0.312 nan 8.280 nan 0.000 0.492 158 A N 0.619 123.260 122.820 -0.298 0.000 1.883 158 A HA -0.249 4.069 4.320 -0.002 0.000 0.217 158 A C 2.384 179.775 177.584 -0.320 0.000 1.186 158 A CA 2.163 53.977 52.037 -0.372 0.000 0.624 158 A CB -0.934 17.971 19.000 -0.159 0.000 0.822 158 A HN 0.587 nan 8.150 nan 0.000 0.444 159 K N -1.671 118.557 120.400 -0.286 0.000 1.985 159 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 159 K C 1.856 178.214 176.600 -0.405 0.000 1.047 159 K CA 1.997 58.051 56.287 -0.389 0.000 0.932 159 K CB -0.362 31.806 32.500 -0.554 0.000 0.716 159 K HN 0.515 nan 8.250 nan 0.000 0.439 160 Y N 0.234 120.423 120.300 -0.185 0.000 2.457 160 Y HA -0.102 4.447 4.550 -0.001 0.000 0.292 160 Y C 1.962 177.749 175.900 -0.188 0.000 1.125 160 Y CA 0.834 58.843 58.100 -0.151 0.000 1.254 160 Y CB -0.030 38.366 38.460 -0.107 0.000 1.012 160 Y HN 0.043 nan 8.280 nan 0.000 0.555 161 V N -3.053 116.775 119.914 -0.143 0.000 3.380 161 V HA 0.331 4.450 4.120 -0.002 0.000 0.268 161 V C 1.622 177.536 176.094 -0.300 0.000 1.168 161 V CA 1.186 63.318 62.300 -0.280 0.000 1.156 161 V CB -0.513 31.089 31.823 -0.369 0.000 0.785 161 V HN 0.463 nan 8.190 nan 0.000 0.487 162 G N -0.752 107.900 108.800 -0.247 0.000 2.179 162 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.220 162 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.220 162 G C 0.407 175.189 174.900 -0.197 0.000 0.990 162 G CA 0.087 45.061 45.100 -0.209 0.000 0.646 162 G HN 1.516 nan 8.290 nan 0.000 0.517 163 A N 0.070 122.756 122.820 -0.223 0.000 2.310 163 A HA 0.733 5.052 4.320 -0.002 0.000 0.260 163 A C 0.819 178.307 177.584 -0.161 0.000 1.112 163 A CA 0.813 52.740 52.037 -0.183 0.000 0.804 163 A CB 0.438 19.322 19.000 -0.194 0.000 1.081 163 A HN 1.149 nan 8.150 nan 0.000 0.499 164 S N 2.550 118.174 115.700 -0.125 0.000 2.434 164 S HA 0.441 4.910 4.470 -0.002 0.000 0.318 164 S C -2.644 171.899 174.600 -0.095 0.000 1.062 164 S CA -1.026 57.109 58.200 -0.109 0.000 1.116 164 S CB 0.505 63.653 63.200 -0.087 0.000 0.977 164 S HN 0.557 nan 8.310 nan 0.000 0.480 165 P HA 0.182 nan 4.420 nan 0.000 0.268 165 P C -0.678 176.592 177.300 -0.050 0.000 1.204 165 P CA -0.218 62.837 63.100 -0.074 0.000 0.768 165 P CB 0.428 32.079 31.700 -0.082 0.000 0.842 166 T N 4.420 118.957 114.554 -0.029 0.000 3.077 166 T HA 0.316 4.665 4.350 -0.002 0.000 0.359 166 T C -2.615 172.085 174.700 0.001 0.000 1.108 166 T CA -1.420 60.668 62.100 -0.021 0.000 1.170 166 T CB 0.901 69.751 68.868 -0.029 0.000 1.045 166 T HN 0.309 nan 8.240 nan 0.000 0.505 167 P HA 0.432 nan 4.420 nan 0.000 0.276 167 P C -0.700 176.619 177.300 0.032 0.000 1.235 167 P CA -0.536 62.581 63.100 0.028 0.000 0.772 167 P CB 0.927 32.641 31.700 0.023 0.000 0.871 168 M N 2.460 122.093 119.600 0.055 0.000 2.465 168 M HA 0.575 5.054 4.480 -0.002 0.000 0.284 168 M C -1.261 175.097 176.300 0.097 0.000 1.212 168 M CA -0.848 54.486 55.300 0.057 0.000 0.910 168 M CB 2.469 35.091 32.600 0.037 0.000 1.725 168 M HN 0.354 nan 8.290 nan 0.000 0.477 169 A N 2.501 125.373 122.820 0.086 0.000 2.567 169 A HA 0.097 4.415 4.320 -0.002 0.000 0.240 169 A C 0.255 177.945 177.584 0.177 0.000 1.053 169 A CA 0.060 52.168 52.037 0.119 0.000 0.755 169 A CB -0.298 18.751 19.000 0.082 0.000 0.978 169 A HN 0.906 nan 8.150 nan 0.000 0.507 170 F N 3.235 123.225 119.950 0.067 0.000 2.202 170 F HA -0.213 4.312 4.527 -0.003 0.000 0.301 170 F C 2.613 178.488 175.800 0.125 0.000 1.082 170 F CA 2.313 60.374 58.000 0.103 0.000 1.313 170 F CB -0.340 38.718 39.000 0.096 0.000 1.024 170 F HN 0.662 nan 8.300 nan 0.000 0.495 171 S N -0.496 115.242 115.700 0.064 0.000 2.383 171 S HA -0.245 4.224 4.470 -0.002 0.000 0.229 171 S C 1.815 176.400 174.600 -0.025 0.000 1.030 171 S CA 1.573 59.761 58.200 -0.020 0.000 1.002 171 S CB -0.822 62.398 63.200 0.032 0.000 0.829 171 S HN 0.629 nan 8.310 nan 0.000 0.467 172 E N 0.588 120.793 120.200 0.009 0.000 2.427 172 E HA 0.030 4.379 4.350 -0.002 0.000 0.196 172 E C 1.901 178.504 176.600 0.005 0.000 1.028 172 E CA 0.563 56.972 56.400 0.015 0.000 0.864 172 E CB -0.160 29.552 29.700 0.020 0.000 0.813 172 E HN 0.451 nan 8.360 nan 0.000 0.514 173 V N 0.725 120.625 119.914 -0.023 0.000 2.295 173 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 173 V C 2.010 178.056 176.094 -0.079 0.000 1.049 173 V CA 1.928 64.178 62.300 -0.084 0.000 1.024 173 V CB -0.660 31.075 31.823 -0.145 0.000 0.648 173 V HN 0.349 nan 8.190 nan 0.000 0.447 174 Y N 0.529 120.827 120.300 -0.004 0.000 2.114 174 Y HA -0.300 4.248 4.550 -0.002 0.000 0.282 174 Y C 2.512 178.393 175.900 -0.031 0.000 1.165 174 Y CA 2.289 60.428 58.100 0.066 0.000 1.148 174 Y CB -0.220 38.305 38.460 0.108 0.000 0.972 174 Y HN 0.078 nan 8.280 nan 0.000 0.504 175 L N -0.707 120.606 121.223 0.150 0.000 2.179 175 L HA -0.022 4.316 4.340 -0.002 0.000 0.208 175 L C 2.890 179.735 176.870 -0.043 0.000 1.096 175 L CA 1.035 55.911 54.840 0.060 0.000 0.779 175 L CB -2.071 40.045 42.059 0.095 0.000 0.922 175 L HN 0.615 nan 8.230 nan 0.000 0.443 176 A N -0.318 122.470 122.820 -0.054 0.000 1.908 176 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 176 A C 2.266 179.773 177.584 -0.128 0.000 1.181 176 A CA 1.962 53.950 52.037 -0.080 0.000 0.627 176 A CB -0.542 18.413 19.000 -0.076 0.000 0.818 176 A HN 0.533 nan 8.150 nan 0.000 0.445 177 L N -1.194 119.909 121.223 -0.199 0.000 2.056 177 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 177 L C 2.881 179.618 176.870 -0.220 0.000 1.078 177 L CA 1.690 56.384 54.840 -0.244 0.000 0.749 177 L CB -0.599 41.237 42.059 -0.372 0.000 0.901 177 L HN 0.567 nan 8.230 nan 0.000 0.433 178 Q N 0.177 119.823 119.800 -0.257 0.000 2.170 178 Q HA -0.189 4.150 4.340 -0.002 0.000 0.203 178 Q C 1.679 177.612 176.000 -0.112 0.000 0.976 178 Q CA 2.046 57.723 55.803 -0.209 0.000 0.858 178 Q CB 0.094 28.710 28.738 -0.203 0.000 0.907 178 Q HN 0.589 nan 8.270 nan 0.000 0.433 179 T N -3.470 111.031 114.554 -0.088 0.000 3.105 179 T HA 0.209 4.557 4.350 -0.002 0.000 0.253 179 T C -0.074 174.592 174.700 -0.056 0.000 1.047 179 T CA 0.292 62.358 62.100 -0.056 0.000 0.944 179 T CB -0.183 68.661 68.868 -0.040 0.000 1.016 179 T HN 0.493 nan 8.240 nan 0.000 0.544 180 N N 0.680 119.337 118.700 -0.072 0.000 2.714 180 N HA -0.213 4.526 4.740 -0.002 0.000 0.250 180 N C 1.016 176.491 175.510 -0.058 0.000 1.117 180 N CA 0.511 53.522 53.050 -0.065 0.000 0.719 180 N CB -1.339 37.118 38.487 -0.049 0.000 1.081 180 N HN 0.619 nan 8.380 nan 0.000 0.557 181 A N -0.794 121.990 122.820 -0.060 0.000 1.968 181 A HA 0.210 4.529 4.320 -0.002 0.000 0.217 181 A C 0.963 178.512 177.584 -0.058 0.000 1.169 181 A CA 1.277 53.283 52.037 -0.051 0.000 0.638 181 A CB 0.564 19.538 19.000 -0.044 0.000 0.812 181 A HN 0.224 nan 8.150 nan 0.000 0.446 182 V N 0.118 119.987 119.914 -0.074 0.000 2.680 182 V HA 0.305 4.424 4.120 -0.002 0.000 0.309 182 V C -0.381 175.658 176.094 -0.090 0.000 1.052 182 V CA -0.645 61.607 62.300 -0.081 0.000 0.908 182 V CB 1.935 33.703 31.823 -0.092 0.000 1.001 182 V HN 0.448 nan 8.190 nan 0.000 0.431 183 D N 3.288 123.642 120.400 -0.078 0.000 2.301 183 D HA 0.247 4.885 4.640 -0.002 0.000 0.206 183 D C 0.543 176.802 176.300 -0.069 0.000 0.979 183 D CA 1.159 55.118 54.000 -0.069 0.000 0.874 183 D CB 1.088 41.852 40.800 -0.060 0.000 0.968 183 D HN 0.695 nan 8.370 nan 0.000 0.510 184 G N -0.061 108.693 108.800 -0.076 0.000 2.649 184 G HA2 0.494 4.452 3.960 -0.002 0.000 0.290 184 G HA3 0.494 4.452 3.960 -0.002 0.000 0.290 184 G C -1.753 173.099 174.900 -0.081 0.000 1.426 184 G CA -0.626 44.433 45.100 -0.068 0.000 0.794 184 G HN 0.070 nan 8.290 nan 0.000 0.483 185 Q N -0.908 118.855 119.800 -0.061 0.000 2.626 185 Q HA 0.780 5.118 4.340 -0.002 0.000 0.300 185 Q C -1.455 174.601 176.000 0.093 0.000 0.988 185 Q CA -0.974 54.819 55.803 -0.016 0.000 0.761 185 Q CB 2.324 30.982 28.738 -0.135 0.000 1.494 185 Q HN 0.471 nan 8.270 nan 0.000 0.439 186 E N 1.081 121.375 120.200 0.158 0.000 2.281 186 E HA 0.566 4.914 4.350 -0.002 0.000 0.266 186 E C -1.606 175.135 176.600 0.235 0.000 0.893 186 E CA -0.238 56.300 56.400 0.230 0.000 0.798 186 E CB 1.014 30.854 29.700 0.234 0.000 1.245 186 E HN 0.826 nan 8.360 nan 0.000 0.410 187 N N 3.311 122.146 118.700 0.225 0.000 3.545 187 N HA 0.307 5.046 4.740 -0.002 0.000 0.227 187 N C -2.977 172.618 175.510 0.141 0.000 1.380 187 N CA -0.982 52.178 53.050 0.185 0.000 0.892 187 N CB 2.093 40.755 38.487 0.291 0.000 1.441 187 N HN 0.227 nan 8.380 nan 0.000 0.497 188 P HA 0.188 nan 4.420 nan 0.000 0.274 188 P C 0.558 177.971 177.300 0.187 0.000 1.246 188 P CA -0.362 62.793 63.100 0.091 0.000 0.795 188 P CB 0.684 32.405 31.700 0.035 0.000 1.006 189 L N 0.568 121.920 121.223 0.215 0.000 2.079 189 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 189 L C 2.379 179.439 176.870 0.317 0.000 1.081 189 L CA 2.080 57.120 54.840 0.334 0.000 0.752 189 L CB -1.211 41.023 42.059 0.293 0.000 0.896 189 L HN 0.426 nan 8.230 nan 0.000 0.433 190 A N 0.280 123.217 122.820 0.194 0.000 1.940 190 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 190 A C 2.535 180.209 177.584 0.151 0.000 1.176 190 A CA 1.929 54.044 52.037 0.130 0.000 0.631 190 A CB -0.552 18.504 19.000 0.093 0.000 0.814 190 A HN 0.433 nan 8.150 nan 0.000 0.446 191 A N -0.736 122.189 122.820 0.174 0.000 1.929 191 A HA 0.106 4.424 4.320 -0.002 0.000 0.216 191 A C 2.184 179.839 177.584 0.117 0.000 1.176 191 A CA 1.454 53.594 52.037 0.171 0.000 0.628 191 A CB -0.800 18.340 19.000 0.232 0.000 0.816 191 A HN 0.377 nan 8.150 nan 0.000 0.444 192 V N 0.285 120.341 119.914 0.236 0.000 2.332 192 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 192 V C 2.717 178.941 176.094 0.216 0.000 1.055 192 V CA 2.411 64.838 62.300 0.211 0.000 1.038 192 V CB -0.897 31.057 31.823 0.219 0.000 0.651 192 V HN 0.781 nan 8.190 nan 0.000 0.450 193 Q N 0.073 120.144 119.800 0.451 0.000 1.993 193 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 193 Q C 2.315 178.451 176.000 0.228 0.000 0.984 193 Q CA 2.185 58.290 55.803 0.503 0.000 0.837 193 Q CB -0.362 28.586 28.738 0.351 0.000 0.902 193 Q HN 0.594 nan 8.270 nan 0.000 0.423 194 A N 0.384 123.257 122.820 0.089 0.000 1.940 194 A HA -0.191 4.127 4.320 -0.002 0.000 0.219 194 A C 1.863 179.382 177.584 -0.108 0.000 1.176 194 A CA 1.596 53.635 52.037 0.004 0.000 0.631 194 A CB -0.336 18.675 19.000 0.019 0.000 0.814 194 A HN 0.442 nan 8.150 nan 0.000 0.446 195 Q N -0.863 118.756 119.800 -0.301 0.000 2.319 195 Q HA 0.126 4.465 4.340 -0.002 0.000 0.202 195 Q C -0.318 175.369 176.000 -0.522 0.000 0.896 195 Q CA 0.218 55.658 55.803 -0.605 0.000 0.942 195 Q CB 0.112 28.039 28.738 -1.352 0.000 1.083 195 Q HN 0.733 nan 8.270 nan 0.000 0.510 196 K N 0.281 120.488 120.400 -0.321 0.000 3.078 196 K HA -0.203 4.116 4.320 -0.002 0.000 0.261 196 K C 0.077 176.472 176.600 -0.342 0.000 0.947 196 K CA 0.210 56.207 56.287 -0.484 0.000 0.702 196 K CB -1.470 30.781 32.500 -0.416 0.000 1.318 196 K HN 0.082 nan 8.250 nan 0.000 0.473 197 F N -0.191 119.665 119.950 -0.156 0.000 2.333 197 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 197 F C 2.239 177.880 175.800 -0.265 0.000 1.083 197 F CA 1.209 59.103 58.000 -0.177 0.000 1.395 197 F CB -1.037 37.909 39.000 -0.091 0.000 1.056 197 F HN 0.387 nan 8.300 nan 0.000 0.529 198 Y N -0.180 120.088 120.300 -0.053 0.000 2.465 198 Y HA -0.110 4.439 4.550 -0.002 0.000 0.289 198 Y C 1.695 177.539 175.900 -0.093 0.000 1.150 198 Y CA 0.805 58.783 58.100 -0.203 0.000 1.293 198 Y CB -1.611 36.643 38.460 -0.343 0.000 0.977 198 Y HN 0.176 nan 8.280 nan 0.000 0.556 199 E N 0.534 120.553 120.200 -0.303 0.000 2.216 199 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 199 E C 1.424 177.944 176.600 -0.133 0.000 0.988 199 E CA 1.415 57.733 56.400 -0.137 0.000 0.834 199 E CB 0.110 29.756 29.700 -0.090 0.000 0.772 199 E HN 0.555 nan 8.360 nan 0.000 0.479 200 V N -2.077 117.709 119.914 -0.213 0.000 3.159 200 V HA 0.258 4.376 4.120 -0.002 0.000 0.333 200 V C -0.315 175.670 176.094 -0.183 0.000 1.424 200 V CA -0.457 61.682 62.300 -0.268 0.000 1.125 200 V CB 0.514 32.001 31.823 -0.559 0.000 1.075 200 V HN -0.074 nan 8.190 nan 0.000 0.482 201 Q N 0.993 120.720 119.800 -0.120 0.000 2.295 201 Q HA 0.486 4.825 4.340 -0.002 0.000 0.259 201 Q C -0.599 175.349 176.000 -0.086 0.000 0.966 201 Q CA -0.200 55.560 55.803 -0.071 0.000 0.763 201 Q CB 2.449 31.149 28.738 -0.063 0.000 1.283 201 Q HN 0.195 nan 8.270 nan 0.000 0.445 202 K N 1.551 121.880 120.400 -0.118 0.000 2.410 202 K HA 0.284 4.603 4.320 -0.002 0.000 0.200 202 K C -0.324 175.791 176.600 -0.808 0.000 1.023 202 K CA 0.209 56.256 56.287 -0.399 0.000 1.149 202 K CB 0.350 32.585 32.500 -0.443 0.000 0.859 202 K HN 0.310 nan 8.250 nan 0.000 0.514 203 F N 0.411 120.351 119.950 -0.017 0.000 2.556 203 F HA 0.416 4.941 4.527 -0.002 0.000 0.314 203 F C -0.454 175.348 175.800 0.004 0.000 1.106 203 F CA -1.384 56.614 58.000 -0.003 0.000 0.911 203 F CB 1.676 40.676 39.000 -0.000 0.000 1.190 203 F HN -0.277 nan 8.300 nan 0.000 0.448 204 L N 2.941 124.261 121.223 0.162 0.000 2.436 204 L HA 0.951 5.289 4.340 -0.002 0.000 0.268 204 L C -1.307 175.624 176.870 0.101 0.000 0.974 204 L CA -0.608 54.308 54.840 0.127 0.000 0.826 204 L CB 1.800 43.931 42.059 0.121 0.000 1.291 204 L HN 0.686 nan 8.230 nan 0.000 0.406 205 A N 5.535 128.413 122.820 0.098 0.000 2.343 205 A HA 0.707 5.026 4.320 -0.002 0.000 0.316 205 A C -0.511 177.099 177.584 0.044 0.000 1.104 205 A CA -0.646 51.422 52.037 0.052 0.000 0.768 205 A CB 1.036 20.087 19.000 0.084 0.000 1.213 205 A HN 0.647 nan 8.150 nan 0.000 0.456 206 M N 3.831 123.419 119.600 -0.020 0.000 3.237 206 M HA 0.093 4.572 4.480 -0.002 0.000 0.266 206 M C 1.338 177.649 176.300 0.019 0.000 1.456 206 M CA 0.274 55.585 55.300 0.019 0.000 1.593 206 M CB -1.009 31.604 32.600 0.023 0.000 1.129 206 M HN 0.872 nan 8.290 nan 0.000 0.547 207 T N -2.246 112.341 114.554 0.055 0.000 3.067 207 T HA 0.012 4.361 4.350 -0.002 0.000 0.257 207 T C 0.829 175.594 174.700 0.109 0.000 1.105 207 T CA -0.021 62.105 62.100 0.043 0.000 1.104 207 T CB -0.162 68.816 68.868 0.183 0.000 0.925 207 T HN 0.571 nan 8.240 nan 0.000 0.498 208 N N 2.634 121.352 118.700 0.031 0.000 2.708 208 N HA -0.201 4.537 4.740 -0.002 0.000 0.251 208 N C 0.666 176.019 175.510 -0.262 0.000 1.017 208 N CA 1.203 54.210 53.050 -0.072 0.000 0.742 208 N CB -1.511 36.995 38.487 0.032 0.000 0.943 208 N HN 0.860 nan 8.380 nan 0.000 0.539 209 H N -1.209 117.593 119.070 -0.446 0.000 2.431 209 H HA 0.250 4.805 4.556 -0.002 0.000 0.295 209 H C 0.616 175.571 175.328 -0.621 0.000 1.038 209 H CA 0.426 55.931 56.048 -0.905 0.000 1.360 209 H CB 0.641 29.779 29.762 -1.041 0.000 1.433 209 H HN 0.308 nan 8.280 nan 0.000 0.536 210 I N 1.350 121.532 120.570 -0.647 0.000 2.569 210 I HA 0.251 4.419 4.170 -0.002 0.000 0.290 210 I C -1.224 174.730 176.117 -0.272 0.000 1.088 210 I CA -0.802 60.290 61.300 -0.347 0.000 1.047 210 I CB 3.455 41.304 38.000 -0.252 0.000 1.237 210 I HN 0.036 nan 8.210 nan 0.000 0.421 211 L N 6.410 127.564 121.223 -0.114 0.000 2.329 211 L HA 0.583 4.921 4.340 -0.002 0.000 0.279 211 L C -1.102 175.751 176.870 -0.028 0.000 1.014 211 L CA -0.297 54.527 54.840 -0.027 0.000 0.814 211 L CB 1.465 43.580 42.059 0.093 0.000 1.257 211 L HN 0.603 nan 8.230 nan 0.000 0.424 212 N N 2.616 121.246 118.700 -0.116 0.000 2.372 212 N HA 0.349 5.088 4.740 -0.002 0.000 0.291 212 N C -1.479 173.909 175.510 -0.204 0.000 1.024 212 N CA -0.863 52.085 53.050 -0.169 0.000 0.873 212 N CB 1.391 39.722 38.487 -0.260 0.000 1.206 212 N HN 0.609 nan 8.380 nan 0.000 0.486 213 D N 0.735 121.066 120.400 -0.115 0.000 2.494 213 D HA 0.392 5.030 4.640 -0.002 0.000 0.259 213 D C -0.747 175.436 176.300 -0.194 0.000 1.109 213 D CA -0.508 53.427 54.000 -0.108 0.000 1.040 213 D CB 1.050 41.890 40.800 0.067 0.000 1.175 213 D HN 0.246 nan 8.370 nan 0.000 0.584 214 Q N -0.527 119.155 119.800 -0.197 0.000 2.268 214 Q HA 0.488 4.826 4.340 -0.002 0.000 0.266 214 Q C -1.542 174.419 176.000 -0.064 0.000 1.006 214 Q CA -0.378 55.296 55.803 -0.215 0.000 0.824 214 Q CB 1.641 30.105 28.738 -0.456 0.000 1.306 214 Q HN 0.504 nan 8.270 nan 0.000 0.424 215 L N 3.813 125.073 121.223 0.062 0.000 2.295 215 L HA 0.473 4.812 4.340 -0.002 0.000 0.285 215 L C -0.654 176.366 176.870 0.249 0.000 1.035 215 L CA -0.905 54.038 54.840 0.173 0.000 0.806 215 L CB 0.822 42.958 42.059 0.129 0.000 1.214 215 L HN 0.688 nan 8.230 nan 0.000 0.426 216 Y N 4.358 124.764 120.300 0.177 0.000 2.585 216 Y HA 0.324 4.873 4.550 -0.002 0.000 0.354 216 Y C 0.137 176.008 175.900 -0.049 0.000 1.024 216 Y CA -0.228 57.901 58.100 0.048 0.000 1.321 216 Y CB 0.288 38.703 38.460 -0.074 0.000 1.151 216 Y HN 0.356 nan 8.280 nan 0.000 0.525 217 L N 4.202 125.416 121.223 -0.015 0.000 2.325 217 L HA 0.681 5.020 4.340 -0.002 0.000 0.278 217 L C -0.498 176.310 176.870 -0.103 0.000 1.023 217 L CA -1.100 53.717 54.840 -0.038 0.000 0.811 217 L CB 1.756 43.817 42.059 0.004 0.000 1.249 217 L HN 0.273 nan 8.230 nan 0.000 0.431 218 V N 1.768 121.587 119.914 -0.158 0.000 2.769 218 V HA 0.379 4.498 4.120 -0.002 0.000 0.312 218 V C 0.090 176.027 176.094 -0.263 0.000 1.061 218 V CA -0.388 61.718 62.300 -0.323 0.000 0.931 218 V CB 2.375 33.980 31.823 -0.364 0.000 1.010 218 V HN 0.841 nan 8.190 nan 0.000 0.433 219 S N 4.658 120.181 115.700 -0.294 0.000 2.537 219 S HA 0.087 4.556 4.470 -0.002 0.000 0.286 219 S C 1.221 175.764 174.600 -0.095 0.000 1.299 219 S CA -0.080 58.017 58.200 -0.173 0.000 1.067 219 S CB 0.218 63.314 63.200 -0.173 0.000 0.864 219 S HN 0.860 nan 8.310 nan 0.000 0.494 220 N N 3.893 122.565 118.700 -0.046 0.000 2.061 220 N HA -0.117 4.622 4.740 -0.002 0.000 0.193 220 N C 1.466 176.983 175.510 0.012 0.000 1.030 220 N CA 1.391 54.450 53.050 0.014 0.000 0.856 220 N CB -0.326 38.163 38.487 0.003 0.000 1.023 220 N HN 0.676 nan 8.380 nan 0.000 0.424 221 E N -0.104 120.085 120.200 -0.019 0.000 2.267 221 E HA -0.101 4.248 4.350 -0.002 0.000 0.197 221 E C 1.498 178.087 176.600 -0.018 0.000 0.998 221 E CA 1.003 57.392 56.400 -0.018 0.000 0.830 221 E CB -0.355 29.330 29.700 -0.026 0.000 0.751 221 E HN 0.460 nan 8.360 nan 0.000 0.491 222 T N -0.160 114.372 114.554 -0.036 0.000 2.898 222 T HA -0.050 4.299 4.350 -0.002 0.000 0.241 222 T C 1.695 176.386 174.700 -0.014 0.000 1.024 222 T CA 0.510 62.584 62.100 -0.042 0.000 1.174 222 T CB -0.578 68.210 68.868 -0.133 0.000 0.873 222 T HN 0.126 nan 8.240 nan 0.000 0.422 223 Y N 2.394 122.611 120.300 -0.138 0.000 2.165 223 Y HA -0.071 4.478 4.550 -0.002 0.000 0.286 223 Y C 2.112 177.971 175.900 -0.069 0.000 1.155 223 Y CA 1.396 59.434 58.100 -0.103 0.000 1.164 223 Y CB -0.157 38.250 38.460 -0.088 0.000 0.978 223 Y HN 0.046 nan 8.280 nan 0.000 0.513 224 K N -0.319 120.074 120.400 -0.012 0.000 2.365 224 K HA -0.089 4.230 4.320 -0.002 0.000 0.199 224 K C 1.299 177.838 176.600 -0.103 0.000 1.045 224 K CA 0.944 57.182 56.287 -0.083 0.000 0.962 224 K CB 0.068 32.573 32.500 0.009 0.000 0.759 224 K HN 0.320 nan 8.250 nan 0.000 0.469 225 E N 0.573 120.726 120.200 -0.080 0.000 2.474 225 E HA 0.084 4.433 4.350 -0.002 0.000 0.194 225 E C 0.505 177.060 176.600 -0.075 0.000 1.041 225 E CA 0.131 56.500 56.400 -0.052 0.000 0.874 225 E CB 0.175 29.873 29.700 -0.003 0.000 0.914 225 E HN 0.254 nan 8.360 nan 0.000 0.498 226 L N 2.569 123.687 121.223 -0.175 0.000 2.439 226 L HA 0.158 4.497 4.340 -0.002 0.000 0.269 226 L C -2.020 174.733 176.870 -0.195 0.000 1.179 226 L CA -1.811 52.879 54.840 -0.251 0.000 0.828 226 L CB -0.001 41.844 42.059 -0.357 0.000 1.106 226 L HN -0.215 nan 8.230 nan 0.000 0.467 227 P HA 0.029 nan 4.420 nan 0.000 0.266 227 P C 0.615 177.839 177.300 -0.126 0.000 1.195 227 P CA 0.270 63.315 63.100 -0.091 0.000 0.768 227 P CB 0.538 32.214 31.700 -0.039 0.000 0.838 228 E N 3.059 123.198 120.200 -0.102 0.000 2.130 228 E HA -0.292 4.056 4.350 -0.002 0.000 0.196 228 E C 1.381 177.931 176.600 -0.083 0.000 0.998 228 E CA 2.076 58.413 56.400 -0.104 0.000 0.806 228 E CB -1.427 28.232 29.700 -0.068 0.000 0.738 228 E HN 0.748 nan 8.360 nan 0.000 0.459 229 D N 0.211 120.576 120.400 -0.059 0.000 2.144 229 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 229 D C 1.846 178.118 176.300 -0.047 0.000 0.984 229 D CA 1.256 55.232 54.000 -0.040 0.000 0.834 229 D CB -0.443 40.343 40.800 -0.023 0.000 0.955 229 D HN 0.388 nan 8.370 nan 0.000 0.465 230 L N 0.516 121.692 121.223 -0.078 0.000 2.109 230 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 230 L C 2.771 179.593 176.870 -0.080 0.000 1.086 230 L CA 1.187 55.970 54.840 -0.095 0.000 0.760 230 L CB -1.002 40.950 42.059 -0.178 0.000 0.910 230 L HN 0.023 nan 8.230 nan 0.000 0.437 231 Q N -0.449 119.259 119.800 -0.153 0.000 2.096 231 Q HA -0.308 4.031 4.340 -0.002 0.000 0.208 231 Q C 2.284 178.321 176.000 0.061 0.000 0.993 231 Q CA 1.967 57.664 55.803 -0.177 0.000 0.862 231 Q CB -0.254 28.235 28.738 -0.416 0.000 0.915 231 Q HN 0.417 nan 8.270 nan 0.000 0.416 232 K N 0.304 120.715 120.400 0.019 0.000 2.057 232 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 232 K C 2.033 178.673 176.600 0.067 0.000 1.049 232 K CA 1.028 57.347 56.287 0.052 0.000 0.931 232 K CB 0.037 32.547 32.500 0.016 0.000 0.714 232 K HN 0.037 nan 8.250 nan 0.000 0.440 233 V N 0.805 120.744 119.914 0.042 0.000 2.332 233 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 233 V C 2.306 178.446 176.094 0.078 0.000 1.055 233 V CA 1.591 63.912 62.300 0.035 0.000 1.038 233 V CB -0.174 31.648 31.823 -0.001 0.000 0.651 233 V HN 0.154 nan 8.190 nan 0.000 0.450 234 V N -0.043 119.957 119.914 0.144 0.000 2.358 234 V HA -0.239 3.879 4.120 -0.002 0.000 0.246 234 V C 2.431 178.722 176.094 0.327 0.000 1.047 234 V CA 2.300 64.763 62.300 0.272 0.000 1.035 234 V CB -0.626 31.447 31.823 0.415 0.000 0.658 234 V HN 0.547 nan 8.190 nan 0.000 0.452 235 K N 0.578 121.137 120.400 0.265 0.000 2.031 235 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 235 K C 1.731 178.401 176.600 0.117 0.000 1.049 235 K CA 1.726 58.124 56.287 0.185 0.000 0.939 235 K CB -0.607 32.005 32.500 0.186 0.000 0.717 235 K HN 0.378 nan 8.250 nan 0.000 0.438 236 D N 0.336 120.796 120.400 0.100 0.000 2.104 236 D HA -0.139 4.499 4.640 -0.002 0.000 0.194 236 D C 1.759 178.101 176.300 0.071 0.000 0.994 236 D CA 1.742 55.778 54.000 0.060 0.000 0.830 236 D CB -0.452 40.374 40.800 0.043 0.000 0.959 236 D HN 0.351 nan 8.370 nan 0.000 0.452 237 A N 0.912 123.806 122.820 0.124 0.000 1.902 237 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 237 A C 2.319 180.061 177.584 0.264 0.000 1.181 237 A CA 2.413 54.561 52.037 0.185 0.000 0.623 237 A CB -0.845 18.242 19.000 0.145 0.000 0.818 237 A HN 0.240 nan 8.150 nan 0.000 0.443 238 A N -0.330 122.634 122.820 0.240 0.000 1.908 238 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 238 A C 1.956 179.341 177.584 -0.332 0.000 1.181 238 A CA 1.743 53.644 52.037 -0.228 0.000 0.627 238 A CB -0.453 18.442 19.000 -0.173 0.000 0.818 238 A HN 0.518 nan 8.150 nan 0.000 0.445 239 E N 0.199 120.324 120.200 -0.125 0.000 2.077 239 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 239 E C 1.814 178.373 176.600 -0.068 0.000 0.989 239 E CA 1.454 57.792 56.400 -0.102 0.000 0.800 239 E CB -0.582 29.086 29.700 -0.055 0.000 0.746 239 E HN 0.794 nan 8.360 nan 0.000 0.452 240 N N 0.879 119.565 118.700 -0.023 0.000 2.084 240 N HA -0.137 4.601 4.740 -0.002 0.000 0.190 240 N C 1.944 177.483 175.510 0.047 0.000 1.030 240 N CA 1.176 54.237 53.050 0.018 0.000 0.849 240 N CB -0.123 38.380 38.487 0.027 0.000 1.012 240 N HN 0.103 nan 8.380 nan 0.000 0.423 241 A N 1.100 123.931 122.820 0.018 0.000 1.940 241 A HA -0.080 4.238 4.320 -0.002 0.000 0.219 241 A C 2.290 179.926 177.584 0.086 0.000 1.176 241 A CA 1.812 53.904 52.037 0.092 0.000 0.631 241 A CB -0.858 18.192 19.000 0.084 0.000 0.814 241 A HN 0.377 nan 8.150 nan 0.000 0.446 242 A N -0.340 122.362 122.820 -0.197 0.000 1.898 242 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 242 A C 2.102 179.756 177.584 0.115 0.000 1.181 242 A CA 1.708 53.698 52.037 -0.079 0.000 0.620 242 A CB -0.389 18.508 19.000 -0.171 0.000 0.819 242 A HN 0.540 nan 8.150 nan 0.000 0.442 243 K N -1.722 118.742 120.400 0.105 0.000 2.097 243 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 243 K C 1.953 178.681 176.600 0.213 0.000 1.049 243 K CA 1.591 57.966 56.287 0.147 0.000 0.933 243 K CB -0.351 32.214 32.500 0.108 0.000 0.717 243 K HN 0.595 nan 8.250 nan 0.000 0.442 244 Y N 1.371 121.738 120.300 0.113 0.000 2.145 244 Y HA -0.281 4.268 4.550 -0.002 0.000 0.286 244 Y C 2.459 178.475 175.900 0.193 0.000 1.145 244 Y CA 1.639 59.813 58.100 0.124 0.000 1.148 244 Y CB -0.542 37.980 38.460 0.103 0.000 0.981 244 Y HN 0.200 nan 8.280 nan 0.000 0.507 245 H N -0.369 118.724 119.070 0.038 0.000 2.319 245 H HA -0.153 4.402 4.556 -0.002 0.000 0.297 245 H C 1.854 177.250 175.328 0.112 0.000 1.097 245 H CA 2.233 58.314 56.048 0.054 0.000 1.285 245 H CB -0.409 29.511 29.762 0.262 0.000 1.368 245 H HN 0.390 nan 8.280 nan 0.000 0.495 246 T N 0.747 115.475 114.554 0.289 0.000 2.674 246 T HA -0.137 4.212 4.350 -0.002 0.000 0.265 246 T C 2.108 176.930 174.700 0.203 0.000 1.039 246 T CA 1.692 63.925 62.100 0.222 0.000 1.150 246 T CB -0.055 68.880 68.868 0.112 0.000 0.864 246 T HN 0.357 nan 8.240 nan 0.000 0.427 247 K N 0.666 121.128 120.400 0.103 0.000 2.097 247 K HA -0.012 4.306 4.320 -0.002 0.000 0.206 247 K C 2.280 178.863 176.600 -0.028 0.000 1.049 247 K CA 0.996 57.312 56.287 0.049 0.000 0.933 247 K CB -0.305 32.227 32.500 0.054 0.000 0.717 247 K HN 0.287 nan 8.250 nan 0.000 0.442 248 L N 0.054 121.174 121.223 -0.171 0.000 2.079 248 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 248 L C 2.219 178.929 176.870 -0.266 0.000 1.081 248 L CA 1.319 55.970 54.840 -0.314 0.000 0.752 248 L CB -0.349 41.381 42.059 -0.549 0.000 0.896 248 L HN 0.175 nan 8.230 nan 0.000 0.433 249 F N -1.320 118.584 119.950 -0.076 0.000 2.163 249 F HA -0.155 4.371 4.527 -0.002 0.000 0.297 249 F C 2.322 178.169 175.800 0.079 0.000 1.094 249 F CA 1.002 58.975 58.000 -0.046 0.000 1.290 249 F CB -0.569 38.327 39.000 -0.175 0.000 1.017 249 F HN -0.252 nan 8.300 nan 0.000 0.483 250 V N 0.007 120.102 119.914 0.303 0.000 2.307 250 V HA -0.268 3.850 4.120 -0.002 0.000 0.245 250 V C 1.901 178.051 176.094 0.094 0.000 1.045 250 V CA 2.103 64.529 62.300 0.210 0.000 1.024 250 V CB -0.489 31.393 31.823 0.099 0.000 0.651 250 V HN 0.208 nan 8.190 nan 0.000 0.449 251 D N 0.618 121.040 120.400 0.036 0.000 2.117 251 D HA -0.098 4.540 4.640 -0.002 0.000 0.198 251 D C 2.199 178.472 176.300 -0.045 0.000 0.982 251 D CA 1.575 55.569 54.000 -0.010 0.000 0.828 251 D CB -0.753 40.027 40.800 -0.033 0.000 0.967 251 D HN 0.448 nan 8.370 nan 0.000 0.464 252 G N 0.647 109.397 108.800 -0.084 0.000 2.450 252 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.220 252 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.220 252 G C 1.521 176.364 174.900 -0.094 0.000 1.130 252 G CA 0.639 45.658 45.100 -0.134 0.000 0.760 252 G HN 0.300 nan 8.290 nan 0.000 0.557 253 E N 0.173 120.368 120.200 -0.008 0.000 2.072 253 E HA -0.040 4.309 4.350 -0.002 0.000 0.190 253 E C 2.556 179.149 176.600 -0.013 0.000 0.982 253 E CA 0.694 57.107 56.400 0.022 0.000 0.803 253 E CB -0.002 29.771 29.700 0.121 0.000 0.755 253 E HN 0.374 nan 8.360 nan 0.000 0.453 254 K N 0.838 121.236 120.400 -0.002 0.000 2.025 254 K HA -0.141 4.177 4.320 -0.002 0.000 0.207 254 K C 1.760 178.329 176.600 -0.052 0.000 1.049 254 K CA 1.295 57.576 56.287 -0.009 0.000 0.933 254 K CB -0.132 32.371 32.500 0.005 0.000 0.714 254 K HN 0.048 nan 8.250 nan 0.000 0.438 255 D N 1.346 121.700 120.400 -0.076 0.000 2.133 255 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 255 D C 1.975 178.175 176.300 -0.166 0.000 0.997 255 D CA 1.116 55.053 54.000 -0.105 0.000 0.840 255 D CB -0.234 40.488 40.800 -0.130 0.000 0.947 255 D HN 0.143 nan 8.370 nan 0.000 0.452 256 L N 0.132 121.194 121.223 -0.268 0.000 2.109 256 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 256 L C 2.535 178.980 176.870 -0.709 0.000 1.086 256 L CA 0.308 54.804 54.840 -0.573 0.000 0.760 256 L CB -0.204 41.447 42.059 -0.679 0.000 0.910 256 L HN -0.067 nan 8.230 nan 0.000 0.437 257 V N -0.263 119.471 119.914 -0.301 0.000 2.287 257 V HA -0.327 3.792 4.120 -0.002 0.000 0.248 257 V C 2.569 178.639 176.094 -0.041 0.000 1.053 257 V CA 2.487 64.737 62.300 -0.083 0.000 1.027 257 V CB -0.757 31.083 31.823 0.029 0.000 0.646 257 V HN 0.483 nan 8.190 nan 0.000 0.447 258 T N -0.001 114.526 114.554 -0.045 0.000 2.746 258 T HA -0.206 4.142 4.350 -0.002 0.000 0.267 258 T C 1.648 176.351 174.700 0.004 0.000 1.039 258 T CA 2.061 64.157 62.100 -0.006 0.000 1.142 258 T CB -0.388 68.480 68.868 -0.000 0.000 0.866 258 T HN 0.513 nan 8.240 nan 0.000 0.444 259 F N 1.414 121.253 119.950 -0.184 0.000 2.146 259 F HA -0.011 4.514 4.527 -0.002 0.000 0.298 259 F C 1.692 177.456 175.800 -0.060 0.000 1.096 259 F CA 0.899 58.797 58.000 -0.170 0.000 1.275 259 F CB -0.492 38.347 39.000 -0.268 0.000 1.008 259 F HN 0.035 nan 8.300 nan 0.000 0.480 260 F N 1.567 121.353 119.950 -0.272 0.000 2.095 260 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 260 F C 2.487 178.130 175.800 -0.263 0.000 1.104 260 F CA 1.514 59.318 58.000 -0.327 0.000 1.232 260 F CB -1.521 37.438 39.000 -0.068 0.000 0.987 260 F HN 0.138 nan 8.300 nan 0.000 0.475 261 E N 0.125 120.350 120.200 0.041 0.000 2.085 261 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 261 E C 2.190 178.741 176.600 -0.082 0.000 0.994 261 E CA 1.271 57.661 56.400 -0.015 0.000 0.801 261 E CB -0.254 29.453 29.700 0.012 0.000 0.743 261 E HN 0.369 nan 8.360 nan 0.000 0.453 262 K N 0.364 120.687 120.400 -0.129 0.000 2.113 262 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 262 K C 1.875 178.354 176.600 -0.200 0.000 1.047 262 K CA 1.077 57.271 56.287 -0.156 0.000 0.928 262 K CB 0.075 32.474 32.500 -0.168 0.000 0.716 262 K HN 0.042 nan 8.250 nan 0.000 0.446 263 Q N -0.909 118.703 119.800 -0.313 0.000 2.415 263 Q HA 0.054 4.393 4.340 -0.002 0.000 0.206 263 Q C 0.997 176.931 176.000 -0.110 0.000 0.946 263 Q CA 0.866 56.527 55.803 -0.236 0.000 0.951 263 Q CB 0.919 29.448 28.738 -0.347 0.000 1.026 263 Q HN 0.563 nan 8.270 nan 0.000 0.510 264 G N -0.482 108.253 108.800 -0.108 0.000 2.176 264 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.232 264 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.232 264 G C 0.106 174.921 174.900 -0.140 0.000 0.986 264 G CA 0.090 45.130 45.100 -0.101 0.000 0.643 264 G HN 0.220 nan 8.290 nan 0.000 0.522 265 V N 1.811 121.653 119.914 -0.119 0.000 2.583 265 V HA 0.500 4.618 4.120 -0.002 0.000 0.287 265 V C 0.317 176.333 176.094 -0.130 0.000 1.051 265 V CA -0.399 61.810 62.300 -0.152 0.000 1.010 265 V CB 1.630 33.407 31.823 -0.075 0.000 0.988 265 V HN 0.188 nan 8.190 nan 0.000 0.478 266 K N 4.299 124.567 120.400 -0.220 0.000 2.206 266 K HA 0.533 4.852 4.320 -0.002 0.000 0.264 266 K C -0.882 175.728 176.600 0.017 0.000 0.967 266 K CA -0.700 55.530 56.287 -0.095 0.000 0.844 266 K CB 1.935 34.367 32.500 -0.113 0.000 1.099 266 K HN 0.318 nan 8.250 nan 0.000 0.441 267 I N 2.495 123.091 120.570 0.043 0.000 2.385 267 I HA 0.232 4.401 4.170 -0.002 0.000 0.294 267 I C 0.956 177.054 176.117 -0.032 0.000 0.988 267 I CA -0.526 60.779 61.300 0.008 0.000 1.265 267 I CB 0.973 38.961 38.000 -0.020 0.000 1.388 267 I HN 0.604 nan 8.210 nan 0.000 0.480 268 T N 2.147 116.649 114.554 -0.086 0.000 2.942 268 T HA 0.648 4.997 4.350 -0.002 0.000 0.289 268 T C -0.553 173.940 174.700 -0.345 0.000 1.044 268 T CA -0.633 61.402 62.100 -0.109 0.000 1.023 268 T CB 1.481 70.378 68.868 0.047 0.000 1.123 268 T HN 0.550 nan 8.240 nan 0.000 0.512 269 H N 0.705 119.819 119.070 0.073 0.000 2.379 269 H HA 0.426 4.980 4.556 -0.002 0.000 0.229 269 H C -2.414 172.940 175.328 0.044 0.000 1.423 269 H CA -1.316 54.764 56.048 0.053 0.000 1.375 269 H CB -0.093 29.700 29.762 0.051 0.000 1.592 269 H HN 0.498 nan 8.280 nan 0.000 0.507 270 P HA 0.017 nan 4.420 nan 0.000 0.271 270 P C 0.139 177.484 177.300 0.076 0.000 1.218 270 P CA -0.332 62.827 63.100 0.098 0.000 0.780 270 P CB 1.190 32.949 31.700 0.099 0.000 0.901 271 D N 1.831 122.307 120.400 0.127 0.000 2.389 271 D HA -0.016 4.623 4.640 -0.002 0.000 0.263 271 D C 0.846 177.247 176.300 0.169 0.000 1.255 271 D CA 0.204 54.278 54.000 0.123 0.000 0.914 271 D CB 0.201 41.072 40.800 0.118 0.000 1.116 271 D HN 0.248 nan 8.370 nan 0.000 0.502 272 L N 3.623 124.891 121.223 0.076 0.000 2.591 272 L HA -0.000 4.339 4.340 -0.002 0.000 0.228 272 L C 2.222 179.129 176.870 0.061 0.000 1.133 272 L CA -0.270 54.586 54.840 0.026 0.000 0.880 272 L CB 0.084 42.127 42.059 -0.026 0.000 1.033 272 L HN 0.299 nan 8.230 nan 0.000 0.450 273 V N 1.238 121.202 119.914 0.083 0.000 2.255 273 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 273 V C -0.082 176.029 176.094 0.028 0.000 1.051 273 V CA 2.162 64.491 62.300 0.048 0.000 1.018 273 V CB -1.307 30.546 31.823 0.049 0.000 0.641 273 V HN 0.388 nan 8.190 nan 0.000 0.445 274 P HA -0.063 nan 4.420 nan 0.000 0.221 274 P C 1.547 178.793 177.300 -0.091 0.000 1.150 274 P CA 1.218 64.303 63.100 -0.024 0.000 0.800 274 P CB -0.083 31.590 31.700 -0.046 0.000 0.787 275 F N 0.779 120.599 119.950 -0.216 0.000 2.046 275 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 275 F C 2.570 178.041 175.800 -0.547 0.000 1.123 275 F CA 1.604 59.387 58.000 -0.363 0.000 1.199 275 F CB -0.694 38.017 39.000 -0.481 0.000 0.972 275 F HN -0.183 nan 8.300 nan 0.000 0.474 276 K N 0.444 120.549 120.400 -0.491 0.000 2.032 276 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 276 K C 2.087 178.655 176.600 -0.054 0.000 1.048 276 K CA 1.926 58.083 56.287 -0.217 0.000 0.927 276 K CB -0.245 32.226 32.500 -0.047 0.000 0.712 276 K HN 0.069 nan 8.250 nan 0.000 0.441 277 E N 0.652 120.819 120.200 -0.054 0.000 2.130 277 E HA -0.191 4.157 4.350 -0.002 0.000 0.196 277 E C 1.771 178.318 176.600 -0.090 0.000 0.998 277 E CA 1.991 58.364 56.400 -0.045 0.000 0.806 277 E CB -0.235 29.445 29.700 -0.033 0.000 0.738 277 E HN 0.439 nan 8.360 nan 0.000 0.459 278 S N -0.804 114.835 115.700 -0.102 0.000 2.447 278 S HA -0.108 4.361 4.470 -0.002 0.000 0.233 278 S C 1.713 176.231 174.600 -0.135 0.000 1.006 278 S CA 0.947 59.094 58.200 -0.089 0.000 0.957 278 S CB -0.198 62.952 63.200 -0.084 0.000 0.773 278 S HN 0.188 nan 8.310 nan 0.000 0.507 279 M N 1.513 120.980 119.600 -0.222 0.000 2.557 279 M HA 0.159 4.638 4.480 -0.002 0.000 0.259 279 M C 1.749 177.512 176.300 -0.894 0.000 1.086 279 M CA 0.658 55.657 55.300 -0.501 0.000 1.096 279 M CB -1.007 31.328 32.600 -0.442 0.000 1.424 279 M HN 0.399 nan 8.290 nan 0.000 0.488 280 K N 0.399 120.445 120.400 -0.590 0.000 2.074 280 K HA -0.161 4.157 4.320 -0.002 0.000 0.209 280 K C -0.640 175.782 176.600 -0.296 0.000 1.048 280 K CA 1.365 57.417 56.287 -0.393 0.000 0.926 280 K CB -1.555 30.873 32.500 -0.121 0.000 0.713 280 K HN 0.304 nan 8.250 nan 0.000 0.444 281 P HA -0.144 nan 4.420 nan 0.000 0.221 281 P C 1.104 178.236 177.300 -0.281 0.000 1.150 281 P CA 0.920 63.870 63.100 -0.249 0.000 0.800 281 P CB -0.051 31.546 31.700 -0.171 0.000 0.787 282 Y N -0.876 118.977 120.300 -0.744 0.000 2.337 282 Y HA -0.154 4.395 4.550 -0.002 0.000 0.293 282 Y C 1.919 177.832 175.900 0.022 0.000 1.123 282 Y CA 1.079 58.947 58.100 -0.388 0.000 1.201 282 Y CB -0.768 37.414 38.460 -0.464 0.000 1.011 282 Y HN -0.111 nan 8.280 nan 0.000 0.545 283 Y N -0.521 119.709 120.300 -0.117 0.000 2.242 283 Y HA -0.078 4.471 4.550 -0.002 0.000 0.291 283 Y C 2.665 178.557 175.900 -0.014 0.000 1.137 283 Y CA 0.546 58.605 58.100 -0.068 0.000 1.181 283 Y CB -1.512 36.932 38.460 -0.026 0.000 0.989 283 Y HN 0.181 nan 8.280 nan 0.000 0.527 284 A N 0.228 123.118 122.820 0.117 0.000 1.898 284 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 284 A C 2.342 179.941 177.584 0.025 0.000 1.181 284 A CA 2.014 54.085 52.037 0.057 0.000 0.620 284 A CB -0.951 18.065 19.000 0.027 0.000 0.819 284 A HN 0.375 nan 8.150 nan 0.000 0.442 285 E N -0.764 119.448 120.200 0.020 0.000 2.110 285 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 285 E C 1.823 178.408 176.600 -0.024 0.000 0.988 285 E CA 1.509 57.920 56.400 0.018 0.000 0.804 285 E CB -0.974 28.787 29.700 0.101 0.000 0.745 285 E HN 0.772 nan 8.360 nan 0.000 0.458 286 F N 1.020 120.826 119.950 -0.240 0.000 2.126 286 F HA -0.083 4.443 4.527 -0.003 0.000 0.299 286 F C 2.299 178.026 175.800 -0.122 0.000 1.096 286 F CA 2.038 59.906 58.000 -0.221 0.000 1.255 286 F CB -0.545 38.285 39.000 -0.282 0.000 0.997 286 F HN 0.127 nan 8.300 nan 0.000 0.479 287 V N 0.015 119.811 119.914 -0.197 0.000 2.427 287 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 287 V C 2.529 178.494 176.094 -0.215 0.000 1.051 287 V CA 1.949 64.085 62.300 -0.274 0.000 1.048 287 V CB -0.912 30.853 31.823 -0.096 0.000 0.666 287 V HN 0.329 nan 8.190 nan 0.000 0.456 288 K N -0.683 119.640 120.400 -0.127 0.000 2.032 288 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 288 K C 2.403 178.939 176.600 -0.107 0.000 1.048 288 K CA 2.213 58.449 56.287 -0.084 0.000 0.927 288 K CB -0.450 32.028 32.500 -0.037 0.000 0.712 288 K HN 0.604 nan 8.250 nan 0.000 0.441 289 Q N -0.983 118.736 119.800 -0.134 0.000 2.137 289 Q HA -0.022 4.316 4.340 -0.002 0.000 0.198 289 Q C 2.373 178.269 176.000 -0.173 0.000 0.960 289 Q CA 1.865 57.597 55.803 -0.117 0.000 0.847 289 Q CB -0.135 28.561 28.738 -0.069 0.000 0.915 289 Q HN 0.997 nan 8.270 nan 0.000 0.448 290 T N -3.995 110.357 114.554 -0.336 0.000 3.040 290 T HA 0.487 4.835 4.350 -0.002 0.000 0.250 290 T C 1.120 175.662 174.700 -0.263 0.000 1.058 290 T CA 0.615 62.509 62.100 -0.344 0.000 0.988 290 T CB 0.299 68.791 68.868 -0.626 0.000 0.993 290 T HN 0.736 nan 8.240 nan 0.000 0.519 291 G N 0.363 109.020 108.800 -0.239 0.000 2.681 291 G HA2 0.045 4.004 3.960 -0.002 0.000 0.220 291 G HA3 0.045 4.004 3.960 -0.002 0.000 0.220 291 G C 0.709 175.524 174.900 -0.142 0.000 1.353 291 G CA 0.646 45.660 45.100 -0.145 0.000 0.872 291 G HN 0.793 nan 8.290 nan 0.000 0.557 292 Q N -0.881 118.866 119.800 -0.087 0.000 2.133 292 Q HA -0.175 4.164 4.340 -0.002 0.000 0.208 292 Q C 2.568 178.524 176.000 -0.073 0.000 0.991 292 Q CA 2.835 58.597 55.803 -0.068 0.000 0.867 292 Q CB -0.790 27.924 28.738 -0.041 0.000 0.911 292 Q HN 0.941 nan 8.270 nan 0.000 0.417 293 K N -0.697 119.664 120.400 -0.064 0.000 2.103 293 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 293 K C 2.383 178.923 176.600 -0.101 0.000 1.048 293 K CA 1.121 57.383 56.287 -0.042 0.000 0.930 293 K CB -0.315 32.189 32.500 0.006 0.000 0.716 293 K HN 0.550 nan 8.250 nan 0.000 0.444 294 G N 0.709 109.390 108.800 -0.199 0.000 2.453 294 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.215 294 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.215 294 G C 1.282 176.076 174.900 -0.176 0.000 1.147 294 G CA 0.280 45.192 45.100 -0.312 0.000 0.802 294 G HN 0.350 nan 8.290 nan 0.000 0.535 295 E N 0.629 120.732 120.200 -0.163 0.000 2.038 295 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 295 E C 2.498 179.045 176.600 -0.088 0.000 1.000 295 E CA 1.433 57.778 56.400 -0.093 0.000 0.803 295 E CB -0.317 29.336 29.700 -0.079 0.000 0.750 295 E HN 0.320 nan 8.360 nan 0.000 0.448 296 S N -0.454 115.191 115.700 -0.092 0.000 2.370 296 S HA -0.191 4.278 4.470 -0.002 0.000 0.226 296 S C 1.974 176.495 174.600 -0.132 0.000 1.033 296 S CA 1.403 59.555 58.200 -0.080 0.000 1.011 296 S CB -0.359 62.815 63.200 -0.044 0.000 0.852 296 S HN 0.468 nan 8.310 nan 0.000 0.457 297 A N 1.419 124.092 122.820 -0.244 0.000 1.877 297 A HA 0.041 4.360 4.320 -0.002 0.000 0.216 297 A C 2.254 179.605 177.584 -0.390 0.000 1.186 297 A CA 1.353 53.071 52.037 -0.531 0.000 0.620 297 A CB -0.907 17.462 19.000 -1.053 0.000 0.822 297 A HN 0.559 nan 8.150 nan 0.000 0.443 298 L N -0.978 120.092 121.223 -0.255 0.000 2.012 298 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 298 L C 2.644 179.409 176.870 -0.176 0.000 1.073 298 L CA 2.296 56.999 54.840 -0.228 0.000 0.748 298 L CB -0.302 41.663 42.059 -0.157 0.000 0.891 298 L HN 0.397 nan 8.230 nan 0.000 0.431 299 K N 0.073 120.398 120.400 -0.124 0.000 2.097 299 K HA -0.191 4.128 4.320 -0.002 0.000 0.205 299 K C 2.047 178.603 176.600 -0.073 0.000 1.050 299 K CA 1.449 57.686 56.287 -0.082 0.000 0.938 299 K CB -0.112 32.354 32.500 -0.057 0.000 0.718 299 K HN 0.347 nan 8.250 nan 0.000 0.442 300 Q N -0.373 119.379 119.800 -0.080 0.000 2.124 300 Q HA -0.097 4.241 4.340 -0.002 0.000 0.202 300 Q C 2.081 178.046 176.000 -0.058 0.000 0.977 300 Q CA 1.727 57.502 55.803 -0.048 0.000 0.850 300 Q CB -0.102 28.626 28.738 -0.015 0.000 0.901 300 Q HN 0.344 nan 8.270 nan 0.000 0.429 301 I N 0.924 121.428 120.570 -0.110 0.000 2.406 301 I HA -0.140 4.029 4.170 -0.002 0.000 0.249 301 I C 0.624 176.690 176.117 -0.084 0.000 1.122 301 I CA 0.239 61.471 61.300 -0.112 0.000 1.431 301 I CB -0.042 37.837 38.000 -0.201 0.000 1.087 301 I HN 0.217 nan 8.210 nan 0.000 0.424 302 E N 1.840 121.986 120.200 -0.090 0.000 2.344 302 E HA 0.365 4.713 4.350 -0.002 0.000 0.270 302 E C 0.624 177.203 176.600 -0.034 0.000 1.021 302 E CA 0.412 56.779 56.400 -0.055 0.000 0.887 302 E CB 0.796 30.463 29.700 -0.054 0.000 0.997 302 E HN 0.262 nan 8.360 nan 0.000 0.429 303 A N 3.047 125.857 122.820 -0.017 0.000 3.168 303 A HA -0.201 4.117 4.320 -0.002 0.000 0.249 303 A C 0.535 178.115 177.584 -0.007 0.000 1.280 303 A CA 0.362 52.393 52.037 -0.010 0.000 1.128 303 A CB -2.493 16.500 19.000 -0.011 0.000 1.160 303 A HN 0.703 nan 8.150 nan 0.000 0.900 304 I N 0.782 121.346 120.570 -0.009 0.000 3.136 304 I HA 0.044 4.213 4.170 -0.002 0.000 0.298 304 I C 1.114 177.231 176.117 -0.000 0.000 1.232 304 I CA 1.068 62.366 61.300 -0.004 0.000 1.379 304 I CB -1.164 36.832 38.000 -0.006 0.000 1.411 304 I HN 0.637 nan 8.210 nan 0.000 0.532 305 N N 8.045 126.747 118.700 0.003 0.000 2.442 305 N HA 0.351 5.090 4.740 -0.002 0.000 0.265 305 N C -1.752 173.762 175.510 0.007 0.000 1.138 305 N CA -1.321 51.733 53.050 0.006 0.000 0.956 305 N CB -0.290 38.201 38.487 0.006 0.000 1.067 305 N HN 0.373 nan 8.380 nan 0.000 0.474 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.108 63.100 0.014 0.000 0.800 306 P CB 0.000 31.716 31.700 0.027 0.000 0.726