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 3c2m_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.717 174.700 0.028 0.000 1.109 10 T CA 0.000 62.109 62.100 0.016 0.000 1.349 10 T CB 0.000 68.879 68.868 0.018 0.000 0.612 11 L N 1.286 122.528 121.223 0.031 0.000 2.291 11 L HA 0.178 4.545 4.340 0.045 0.000 0.214 11 L C 1.303 178.218 176.870 0.076 0.000 1.120 11 L CA 0.738 55.606 54.840 0.046 0.000 0.799 11 L CB -0.086 41.995 42.059 0.038 0.000 0.925 11 L HN 0.609 nan 8.230 nan 0.000 0.446 12 N N -0.416 118.330 118.700 0.076 0.000 2.497 12 N HA 0.127 4.894 4.740 0.045 0.000 0.284 12 N C 1.282 176.823 175.510 0.052 0.000 1.459 12 N CA 0.385 53.486 53.050 0.085 0.000 0.899 12 N CB 1.102 39.650 38.487 0.100 0.000 1.316 12 N HN 0.102 nan 8.380 nan 0.000 0.500 13 G N 0.745 109.575 108.800 0.050 0.000 2.440 13 G HA2 -0.231 3.755 3.960 0.045 0.000 0.218 13 G HA3 -0.231 3.755 3.960 0.045 0.000 0.218 13 G C 1.491 176.399 174.900 0.013 0.000 1.154 13 G CA 1.174 46.291 45.100 0.029 0.000 0.767 13 G HN 0.383 nan 8.290 nan 0.000 0.552 14 G N 1.158 110.003 108.800 0.076 0.000 2.491 14 G HA2 -0.228 3.758 3.960 0.045 0.000 0.218 14 G HA3 -0.228 3.758 3.960 0.045 0.000 0.218 14 G C 1.784 176.475 174.900 -0.348 0.000 1.180 14 G CA 0.970 46.122 45.100 0.085 0.000 0.774 14 G HN 0.448 nan 8.290 nan 0.000 0.562 15 I N 1.441 121.853 120.570 -0.263 0.000 2.179 15 I HA -0.183 4.014 4.170 0.045 0.000 0.242 15 I C 3.231 179.198 176.117 -0.249 0.000 1.088 15 I CA 1.801 62.882 61.300 -0.365 0.000 1.357 15 I CB -0.631 37.303 38.000 -0.111 0.000 1.051 15 I HN 0.368 nan 8.210 nan 0.000 0.409 16 T N -2.396 112.081 114.554 -0.128 0.000 2.867 16 T HA -0.154 4.223 4.350 0.045 0.000 0.268 16 T C 1.552 176.190 174.700 -0.103 0.000 1.057 16 T CA 1.254 63.302 62.100 -0.086 0.000 1.136 16 T CB -0.352 68.494 68.868 -0.036 0.000 0.874 16 T HN 0.175 nan 8.240 nan 0.000 0.466 17 D N 1.073 121.402 120.400 -0.119 0.000 2.097 17 D HA -0.058 4.608 4.640 0.045 0.000 0.195 17 D C 2.019 178.229 176.300 -0.149 0.000 0.989 17 D CA 1.360 55.300 54.000 -0.101 0.000 0.827 17 D CB -0.471 40.285 40.800 -0.074 0.000 0.966 17 D HN 0.481 nan 8.370 nan 0.000 0.456 18 M N 0.059 119.504 119.600 -0.259 0.000 2.080 18 M HA -0.177 4.330 4.480 0.045 0.000 0.260 18 M C 1.874 178.027 176.300 -0.245 0.000 1.068 18 M CA 1.419 56.546 55.300 -0.288 0.000 1.109 18 M CB -0.082 32.227 32.600 -0.486 0.000 1.342 18 M HN -0.022 nan 8.290 nan 0.000 0.405 19 L N -0.465 120.632 121.223 -0.210 0.000 2.141 19 L HA -0.162 4.205 4.340 0.045 0.000 0.209 19 L C 2.303 179.069 176.870 -0.173 0.000 1.094 19 L CA 1.483 56.218 54.840 -0.176 0.000 0.763 19 L CB -0.999 41.039 42.059 -0.036 0.000 0.908 19 L HN 0.377 nan 8.230 nan 0.000 0.437 20 T N -1.184 113.305 114.554 -0.109 0.000 2.857 20 T HA -0.190 4.186 4.350 0.045 0.000 0.266 20 T C 1.793 176.467 174.700 -0.044 0.000 1.048 20 T CA 1.113 63.179 62.100 -0.056 0.000 1.139 20 T CB -0.015 68.837 68.868 -0.026 0.000 0.874 20 T HN 0.342 nan 8.240 nan 0.000 0.455 21 E N 0.578 120.733 120.200 -0.076 0.000 2.106 21 E HA -0.045 4.332 4.350 0.045 0.000 0.192 21 E C 2.097 178.661 176.600 -0.060 0.000 0.984 21 E CA 0.635 57.011 56.400 -0.041 0.000 0.806 21 E CB -0.125 29.541 29.700 -0.057 0.000 0.750 21 E HN 0.415 nan 8.360 nan 0.000 0.458 22 L N 0.257 121.341 121.223 -0.232 0.000 2.083 22 L HA -0.160 4.207 4.340 0.045 0.000 0.209 22 L C 2.577 179.327 176.870 -0.200 0.000 1.083 22 L CA 1.021 55.632 54.840 -0.382 0.000 0.752 22 L CB -0.355 41.106 42.059 -0.997 0.000 0.899 22 L HN 0.200 nan 8.230 nan 0.000 0.433 23 A N 0.141 122.877 122.820 -0.139 0.000 1.898 23 A HA -0.196 4.150 4.320 0.045 0.000 0.216 23 A C 1.995 179.808 177.584 0.380 0.000 1.181 23 A CA 1.755 53.914 52.037 0.203 0.000 0.620 23 A CB -0.510 18.546 19.000 0.093 0.000 0.819 23 A HN 0.432 nan 8.150 nan 0.000 0.442 24 N N -1.003 117.852 118.700 0.258 0.000 2.309 24 N HA -0.116 4.650 4.740 0.045 0.000 0.182 24 N C 1.389 177.001 175.510 0.169 0.000 1.018 24 N CA 1.375 54.556 53.050 0.217 0.000 0.876 24 N CB -0.575 38.004 38.487 0.152 0.000 0.972 24 N HN 0.637 nan 8.380 nan 0.000 0.434 25 F N 2.351 122.334 119.950 0.055 0.000 2.113 25 F HA -0.065 4.488 4.527 0.044 0.000 0.297 25 F C 2.089 177.929 175.800 0.067 0.000 1.103 25 F CA 1.154 59.179 58.000 0.041 0.000 1.248 25 F CB 0.121 39.128 39.000 0.011 0.000 0.999 25 F HN -0.136 nan 8.300 nan 0.000 0.475 26 E N 0.841 121.047 120.200 0.010 0.000 2.153 26 E HA -0.227 4.150 4.350 0.045 0.000 0.194 26 E C 2.044 178.585 176.600 -0.098 0.000 0.988 26 E CA 1.109 57.470 56.400 -0.065 0.000 0.811 26 E CB -0.414 29.439 29.700 0.256 0.000 0.746 26 E HN 0.522 nan 8.360 nan 0.000 0.466 27 K N 0.546 120.922 120.400 -0.040 0.000 2.044 27 K HA -0.058 4.289 4.320 0.045 0.000 0.204 27 K C 1.666 178.142 176.600 -0.206 0.000 1.049 27 K CA 0.942 57.111 56.287 -0.196 0.000 0.945 27 K CB 0.157 32.366 32.500 -0.485 0.000 0.724 27 K HN -0.037 nan 8.250 nan 0.000 0.440 28 N N 0.291 118.892 118.700 -0.164 0.000 2.207 28 N HA -0.086 4.681 4.740 0.045 0.000 0.182 28 N C 1.864 177.281 175.510 -0.154 0.000 1.020 28 N CA 1.151 54.124 53.050 -0.129 0.000 0.858 28 N CB 0.029 38.483 38.487 -0.054 0.000 0.991 28 N HN 0.038 nan 8.380 nan 0.000 0.427 29 V N 0.467 120.218 119.914 -0.272 0.000 2.436 29 V HA 0.033 4.179 4.120 0.045 0.000 0.240 29 V C 1.956 177.848 176.094 -0.336 0.000 1.040 29 V CA 1.132 63.242 62.300 -0.316 0.000 1.052 29 V CB -0.472 31.073 31.823 -0.465 0.000 0.707 29 V HN 0.170 nan 8.190 nan 0.000 0.469 30 S N -1.002 114.407 115.700 -0.485 0.000 2.489 30 S HA -0.063 4.434 4.470 0.045 0.000 0.228 30 S C 0.825 175.326 174.600 -0.165 0.000 0.995 30 S CA 0.243 58.269 58.200 -0.289 0.000 0.934 30 S CB -0.199 62.833 63.200 -0.281 0.000 0.771 30 S HN 0.662 nan 8.310 nan 0.000 0.522 31 Q N -0.533 119.164 119.800 -0.172 0.000 2.468 31 Q HA -0.204 4.163 4.340 0.045 0.000 0.289 31 Q C -0.204 175.736 176.000 -0.101 0.000 1.299 31 Q CA 0.468 56.193 55.803 -0.129 0.000 0.838 31 Q CB -1.746 26.930 28.738 -0.104 0.000 1.195 31 Q HN 0.568 nan 8.270 nan 0.000 0.456 32 A N 0.425 123.195 122.820 -0.083 0.000 2.786 32 A HA 0.442 4.789 4.320 0.045 0.000 0.346 32 A C 0.645 178.211 177.584 -0.029 0.000 1.265 32 A CA -0.365 51.649 52.037 -0.038 0.000 0.858 32 A CB 0.192 19.201 19.000 0.015 0.000 1.118 32 A HN 0.402 nan 8.150 nan 0.000 0.482 33 I N 1.029 121.515 120.570 -0.139 0.000 2.315 33 I HA -0.249 3.948 4.170 0.045 0.000 0.251 33 I C 1.874 177.960 176.117 -0.052 0.000 1.125 33 I CA 1.858 63.078 61.300 -0.134 0.000 1.392 33 I CB -0.084 37.750 38.000 -0.277 0.000 1.065 33 I HN 0.709 nan 8.210 nan 0.000 0.424 34 H N 0.339 119.470 119.070 0.101 0.000 2.502 34 H HA 0.027 4.610 4.556 0.045 0.000 0.283 34 H C 2.066 177.424 175.328 0.051 0.000 1.015 34 H CA 0.867 56.958 56.048 0.071 0.000 1.298 34 H CB -0.122 29.659 29.762 0.031 0.000 1.411 34 H HN 0.422 nan 8.280 nan 0.000 0.556 35 K N 0.287 120.781 120.400 0.156 0.000 2.116 35 K HA -0.114 4.233 4.320 0.045 0.000 0.203 35 K C 2.060 178.761 176.600 0.168 0.000 1.052 35 K CA 0.613 56.953 56.287 0.087 0.000 0.952 35 K CB -0.167 32.409 32.500 0.127 0.000 0.729 35 K HN 0.190 nan 8.250 nan 0.000 0.446 36 Y N 2.929 123.298 120.300 0.115 0.000 2.081 36 Y HA -0.273 4.304 4.550 0.045 0.000 0.280 36 Y C 1.754 177.732 175.900 0.130 0.000 1.163 36 Y CA 1.664 59.851 58.100 0.144 0.000 1.135 36 Y CB -0.380 38.113 38.460 0.055 0.000 0.970 36 Y HN 0.059 nan 8.280 nan 0.000 0.498 37 N N 0.482 119.174 118.700 -0.014 0.000 2.244 37 N HA -0.114 4.653 4.740 0.045 0.000 0.183 37 N C 1.952 177.411 175.510 -0.085 0.000 1.016 37 N CA 1.210 54.187 53.050 -0.122 0.000 0.866 37 N CB -0.570 37.959 38.487 0.070 0.000 0.980 37 N HN 0.567 nan 8.380 nan 0.000 0.430 38 A N 0.273 123.059 122.820 -0.056 0.000 1.902 38 A HA -0.138 4.209 4.320 0.045 0.000 0.217 38 A C 1.855 179.362 177.584 -0.128 0.000 1.181 38 A CA 0.996 52.963 52.037 -0.117 0.000 0.623 38 A CB -0.763 18.118 19.000 -0.197 0.000 0.818 38 A HN 0.215 nan 8.150 nan 0.000 0.443 39 Y N -0.106 120.157 120.300 -0.062 0.000 2.200 39 Y HA -0.120 4.457 4.550 0.045 0.000 0.290 39 Y C 2.621 178.453 175.900 -0.113 0.000 1.137 39 Y CA 1.626 59.685 58.100 -0.068 0.000 1.163 39 Y CB -0.391 38.046 38.460 -0.038 0.000 0.988 39 Y HN 0.240 nan 8.280 nan 0.000 0.518 40 R N 0.001 120.474 120.500 -0.045 0.000 2.115 40 R HA -0.149 4.218 4.340 0.045 0.000 0.230 40 R C 2.261 178.528 176.300 -0.055 0.000 1.111 40 R CA 1.361 57.395 56.100 -0.109 0.000 0.976 40 R CB -0.182 29.952 30.300 -0.277 0.000 0.870 40 R HN 0.255 nan 8.270 nan 0.000 0.445 41 K N 0.772 121.143 120.400 -0.048 0.000 2.025 41 K HA -0.094 4.253 4.320 0.045 0.000 0.207 41 K C 2.061 178.654 176.600 -0.012 0.000 1.049 41 K CA 1.346 57.618 56.287 -0.025 0.000 0.933 41 K CB -0.078 32.406 32.500 -0.027 0.000 0.714 41 K HN 0.144 nan 8.250 nan 0.000 0.438 42 A N 1.191 124.007 122.820 -0.007 0.000 1.877 42 A HA -0.110 4.237 4.320 0.045 0.000 0.216 42 A C 2.357 179.944 177.584 0.005 0.000 1.186 42 A CA 1.932 53.970 52.037 0.000 0.000 0.620 42 A CB -0.905 18.109 19.000 0.023 0.000 0.822 42 A HN 0.493 nan 8.150 nan 0.000 0.443 43 A N -0.846 121.983 122.820 0.014 0.000 1.908 43 A HA -0.132 4.215 4.320 0.045 0.000 0.218 43 A C 2.500 180.084 177.584 0.001 0.000 1.181 43 A CA 2.305 54.342 52.037 0.000 0.000 0.627 43 A CB -1.012 17.984 19.000 -0.008 0.000 0.818 43 A HN 0.573 nan 8.150 nan 0.000 0.445 44 S N -0.704 114.997 115.700 0.001 0.000 2.348 44 S HA -0.131 4.366 4.470 0.045 0.000 0.221 44 S C 1.917 176.528 174.600 0.019 0.000 1.033 44 S CA 1.670 59.876 58.200 0.011 0.000 1.010 44 S CB -0.520 62.688 63.200 0.014 0.000 0.891 44 S HN 0.304 nan 8.310 nan 0.000 0.442 45 V N 1.906 121.828 119.914 0.013 0.000 2.407 45 V HA -0.140 4.006 4.120 0.045 0.000 0.248 45 V C 2.232 178.342 176.094 0.026 0.000 1.055 45 V CA 1.817 64.127 62.300 0.017 0.000 1.049 45 V CB -0.598 31.225 31.823 -0.000 0.000 0.662 45 V HN 0.513 nan 8.190 nan 0.000 0.455 46 I N 0.250 120.826 120.570 0.011 0.000 2.353 46 I HA -0.161 4.036 4.170 0.045 0.000 0.248 46 I C 2.573 178.738 176.117 0.080 0.000 1.119 46 I CA 1.225 62.540 61.300 0.025 0.000 1.417 46 I CB -0.463 37.535 38.000 -0.003 0.000 1.078 46 I HN 0.283 nan 8.210 nan 0.000 0.421 47 A N 0.522 123.371 122.820 0.048 0.000 2.070 47 A HA -0.186 4.160 4.320 0.045 0.000 0.220 47 A C 2.197 179.809 177.584 0.047 0.000 1.159 47 A CA 1.443 53.505 52.037 0.042 0.000 0.656 47 A CB -0.329 18.683 19.000 0.020 0.000 0.800 47 A HN 0.343 nan 8.150 nan 0.000 0.453 48 K N -2.091 118.346 120.400 0.060 0.000 2.356 48 K HA 0.062 4.409 4.320 0.045 0.000 0.195 48 K C -0.140 176.510 176.600 0.083 0.000 1.037 48 K CA -0.236 56.080 56.287 0.048 0.000 1.014 48 K CB 0.047 32.569 32.500 0.037 0.000 0.815 48 K HN 0.479 nan 8.250 nan 0.000 0.507 49 Y N 3.726 124.009 120.300 -0.028 0.000 2.544 49 Y HA -0.000 4.575 4.550 0.043 0.000 0.330 49 Y C -1.693 174.155 175.900 -0.087 0.000 1.136 49 Y CA -2.320 55.760 58.100 -0.034 0.000 1.417 49 Y CB 0.815 39.283 38.460 0.014 0.000 1.229 49 Y HN 0.012 nan 8.280 nan 0.000 0.532 50 P HA 0.015 nan 4.420 nan 0.000 0.255 50 P C -0.823 176.007 177.300 -0.783 0.000 1.301 50 P CA 0.834 63.581 63.100 -0.588 0.000 0.817 50 P CB 0.280 31.627 31.700 -0.590 0.000 1.259 51 H N -0.152 118.561 119.070 -0.595 0.000 2.690 51 H HA 0.298 4.881 4.556 0.044 0.000 0.368 51 H C -0.136 175.165 175.328 -0.044 0.000 1.150 51 H CA -0.921 54.917 56.048 -0.350 0.000 1.174 51 H CB 2.197 31.684 29.762 -0.459 0.000 1.684 51 H HN -0.087 nan 8.280 nan 0.000 0.538 52 K N 3.114 123.606 120.400 0.153 0.000 2.338 52 K HA 0.179 4.525 4.320 0.045 0.000 0.290 52 K C -0.156 176.575 176.600 0.219 0.000 1.069 52 K CA -0.330 56.055 56.287 0.163 0.000 0.941 52 K CB -0.105 32.458 32.500 0.104 0.000 1.023 52 K HN 0.435 nan 8.250 nan 0.000 0.477 53 I N 5.367 126.095 120.570 0.264 0.000 2.741 53 I HA -0.111 4.085 4.170 0.045 0.000 0.288 53 I C 0.989 177.192 176.117 0.144 0.000 1.192 53 I CA 0.672 62.106 61.300 0.223 0.000 1.426 53 I CB 0.555 38.642 38.000 0.146 0.000 1.367 53 I HN 0.710 nan 8.210 nan 0.000 0.563 54 K N 4.113 124.582 120.400 0.115 0.000 2.374 54 K HA 0.172 4.519 4.320 0.045 0.000 0.202 54 K C -0.125 176.512 176.600 0.062 0.000 1.040 54 K CA 0.031 56.365 56.287 0.079 0.000 1.085 54 K CB 0.474 33.010 32.500 0.061 0.000 0.873 54 K HN 0.802 nan 8.250 nan 0.000 0.539 55 S N -2.854 112.883 115.700 0.062 0.000 2.627 55 S HA 0.262 4.759 4.470 0.045 0.000 0.268 55 S C 0.785 175.407 174.600 0.037 0.000 1.130 55 S CA -0.528 57.700 58.200 0.046 0.000 0.819 55 S CB 0.786 64.006 63.200 0.034 0.000 1.100 55 S HN 0.033 nan 8.310 nan 0.000 0.465 56 G N 0.722 109.541 108.800 0.033 0.000 2.408 56 G HA2 0.169 4.156 3.960 0.045 0.000 0.217 56 G HA3 0.169 4.156 3.960 0.045 0.000 0.217 56 G C 1.491 176.393 174.900 0.003 0.000 1.150 56 G CA 1.027 46.139 45.100 0.021 0.000 0.776 56 G HN 1.405 nan 8.290 nan 0.000 0.542 57 A N 0.598 123.422 122.820 0.007 0.000 1.933 57 A HA -0.024 4.322 4.320 0.045 0.000 0.218 57 A C 2.116 179.694 177.584 -0.011 0.000 1.175 57 A CA 1.971 54.008 52.037 -0.000 0.000 0.628 57 A CB -0.416 18.588 19.000 0.006 0.000 0.814 57 A HN 0.460 nan 8.150 nan 0.000 0.444 58 E N -0.190 120.007 120.200 -0.004 0.000 2.031 58 E HA -0.154 4.222 4.350 0.045 0.000 0.193 58 E C 2.205 178.745 176.600 -0.100 0.000 0.994 58 E CA 1.063 57.456 56.400 -0.011 0.000 0.800 58 E CB -0.239 29.484 29.700 0.039 0.000 0.752 58 E HN 0.542 nan 8.360 nan 0.000 0.447 59 A N 1.128 123.881 122.820 -0.112 0.000 1.972 59 A HA -0.201 4.145 4.320 0.045 0.000 0.219 59 A C 2.038 179.543 177.584 -0.131 0.000 1.169 59 A CA 1.794 53.722 52.037 -0.181 0.000 0.635 59 A CB -0.415 18.522 19.000 -0.105 0.000 0.810 59 A HN 0.110 nan 8.150 nan 0.000 0.446 60 K N 0.637 120.994 120.400 -0.071 0.000 2.218 60 K HA -0.142 4.205 4.320 0.045 0.000 0.205 60 K C 1.707 178.278 176.600 -0.048 0.000 1.046 60 K CA 1.851 58.110 56.287 -0.047 0.000 0.933 60 K CB -0.284 32.202 32.500 -0.023 0.000 0.728 60 K HN 0.553 nan 8.250 nan 0.000 0.454 61 K N -0.036 120.330 120.400 -0.057 0.000 2.209 61 K HA -0.039 4.308 4.320 0.045 0.000 0.204 61 K C 0.225 176.799 176.600 -0.042 0.000 1.048 61 K CA 0.510 56.775 56.287 -0.036 0.000 0.940 61 K CB -0.223 32.267 32.500 -0.017 0.000 0.729 61 K HN 0.134 nan 8.250 nan 0.000 0.451 62 L N 3.532 124.702 121.223 -0.088 0.000 2.416 62 L HA 0.125 4.492 4.340 0.045 0.000 0.272 62 L C -2.011 174.834 176.870 -0.042 0.000 1.161 62 L CA -2.047 52.749 54.840 -0.074 0.000 0.845 62 L CB -0.026 41.949 42.059 -0.141 0.000 1.119 62 L HN -0.050 nan 8.230 nan 0.000 0.464 63 P HA 0.083 nan 4.420 nan 0.000 0.271 63 P C 0.632 177.922 177.300 -0.017 0.000 1.233 63 P CA 0.498 63.592 63.100 -0.010 0.000 0.764 63 P CB 1.306 33.011 31.700 0.008 0.000 0.825 64 G N 2.204 110.989 108.800 -0.025 0.000 2.316 64 G HA2 -0.169 3.818 3.960 0.045 0.000 0.203 64 G HA3 -0.169 3.818 3.960 0.045 0.000 0.203 64 G C -0.280 174.594 174.900 -0.043 0.000 0.999 64 G CA -0.297 44.783 45.100 -0.032 0.000 0.649 64 G HN 0.503 nan 8.290 nan 0.000 0.489 65 V N 2.294 122.183 119.914 -0.041 0.000 2.318 65 V HA 0.711 4.858 4.120 0.045 0.000 0.271 65 V C 1.053 177.125 176.094 -0.036 0.000 1.030 65 V CA 0.283 62.559 62.300 -0.040 0.000 0.844 65 V CB 0.739 32.531 31.823 -0.051 0.000 1.015 65 V HN 0.693 nan 8.190 nan 0.000 0.460 66 G N 3.052 111.831 108.800 -0.036 0.000 2.828 66 G HA2 0.370 4.357 3.960 0.045 0.000 0.244 66 G HA3 0.370 4.357 3.960 0.045 0.000 0.244 66 G C 0.977 175.867 174.900 -0.016 0.000 1.365 66 G CA 0.364 45.447 45.100 -0.029 0.000 1.041 66 G HN 0.487 nan 8.290 nan 0.000 0.560 67 T N 0.816 115.364 114.554 -0.011 0.000 2.652 67 T HA -0.117 4.260 4.350 0.045 0.000 0.267 67 T C 2.376 177.082 174.700 0.010 0.000 1.039 67 T CA 1.406 63.506 62.100 -0.000 0.000 1.153 67 T CB -0.139 68.730 68.868 0.000 0.000 0.863 67 T HN 0.261 nan 8.240 nan 0.000 0.428 68 K N 0.889 121.294 120.400 0.009 0.000 2.097 68 K HA 0.089 4.436 4.320 0.045 0.000 0.206 68 K C 2.264 178.895 176.600 0.052 0.000 1.049 68 K CA 0.993 57.297 56.287 0.030 0.000 0.933 68 K CB -0.584 31.931 32.500 0.026 0.000 0.717 68 K HN 0.417 nan 8.250 nan 0.000 0.442 69 I N 0.833 121.427 120.570 0.040 0.000 2.439 69 I HA -0.173 4.023 4.170 0.045 0.000 0.251 69 I C 2.379 178.524 176.117 0.047 0.000 1.139 69 I CA 0.674 62.016 61.300 0.070 0.000 1.438 69 I CB -0.312 37.724 38.000 0.060 0.000 1.085 69 I HN 0.017 nan 8.210 nan 0.000 0.427 70 A N 0.740 123.575 122.820 0.026 0.000 1.933 70 A HA -0.200 4.147 4.320 0.045 0.000 0.218 70 A C 2.188 179.794 177.584 0.036 0.000 1.175 70 A CA 1.502 53.552 52.037 0.022 0.000 0.628 70 A CB -0.454 18.552 19.000 0.009 0.000 0.814 70 A HN 0.430 nan 8.150 nan 0.000 0.444 71 E N -0.087 120.137 120.200 0.039 0.000 2.047 71 E HA -0.178 4.198 4.350 0.045 0.000 0.191 71 E C 1.998 178.633 176.600 0.059 0.000 0.987 71 E CA 1.280 57.706 56.400 0.044 0.000 0.799 71 E CB -0.191 29.533 29.700 0.039 0.000 0.752 71 E HN 0.575 nan 8.360 nan 0.000 0.449 72 K N 0.591 121.032 120.400 0.068 0.000 2.147 72 K HA -0.086 4.260 4.320 0.045 0.000 0.205 72 K C 2.099 178.758 176.600 0.098 0.000 1.049 72 K CA 0.829 57.162 56.287 0.078 0.000 0.936 72 K CB -0.035 32.512 32.500 0.079 0.000 0.722 72 K HN 0.133 nan 8.250 nan 0.000 0.446 73 I N 1.116 121.737 120.570 0.085 0.000 2.353 73 I HA -0.244 3.953 4.170 0.045 0.000 0.248 73 I C 1.593 177.793 176.117 0.138 0.000 1.119 73 I CA 1.026 62.392 61.300 0.111 0.000 1.417 73 I CB -0.166 37.874 38.000 0.068 0.000 1.078 73 I HN 0.140 nan 8.210 nan 0.000 0.421 74 D N 0.595 121.050 120.400 0.092 0.000 2.117 74 D HA -0.222 4.445 4.640 0.045 0.000 0.197 74 D C 2.013 178.358 176.300 0.075 0.000 0.987 74 D CA 1.164 55.208 54.000 0.073 0.000 0.829 74 D CB -0.114 40.715 40.800 0.048 0.000 0.961 74 D HN 0.389 nan 8.370 nan 0.000 0.460 75 E N -0.566 119.687 120.200 0.087 0.000 2.072 75 E HA -0.169 4.207 4.350 0.045 0.000 0.191 75 E C 2.011 178.670 176.600 0.099 0.000 0.985 75 E CA 0.427 56.873 56.400 0.076 0.000 0.801 75 E CB -0.143 29.603 29.700 0.076 0.000 0.750 75 E HN 0.177 nan 8.360 nan 0.000 0.452 76 F N 1.301 121.255 119.950 0.005 0.000 2.134 76 F HA -0.142 4.412 4.527 0.045 0.000 0.299 76 F C 1.891 177.696 175.800 0.007 0.000 1.097 76 F CA 1.301 59.303 58.000 0.004 0.000 1.264 76 F CB -0.149 38.854 39.000 0.004 0.000 1.001 76 F HN -0.009 nan 8.300 nan 0.000 0.479 77 L N -0.289 120.952 121.223 0.030 0.000 2.056 77 L HA -0.155 4.212 4.340 0.045 0.000 0.207 77 L C 2.764 179.568 176.870 -0.110 0.000 1.078 77 L CA 1.171 55.971 54.840 -0.065 0.000 0.749 77 L CB -1.206 40.883 42.059 0.051 0.000 0.901 77 L HN 0.224 nan 8.230 nan 0.000 0.433 78 A N -0.163 122.623 122.820 -0.057 0.000 1.897 78 A HA -0.163 4.183 4.320 0.045 0.000 0.215 78 A C 2.387 179.923 177.584 -0.080 0.000 1.181 78 A CA 2.091 54.097 52.037 -0.052 0.000 0.620 78 A CB -0.672 18.317 19.000 -0.017 0.000 0.821 78 A HN 0.488 nan 8.150 nan 0.000 0.443 79 T N -5.726 108.770 114.554 -0.097 0.000 3.015 79 T HA 0.413 4.789 4.350 0.045 0.000 0.250 79 T C 1.438 176.034 174.700 -0.172 0.000 1.057 79 T CA 1.185 63.226 62.100 -0.098 0.000 1.066 79 T CB 0.301 69.141 68.868 -0.047 0.000 0.959 79 T HN 1.726 nan 8.240 nan 0.000 0.488 80 G N 2.054 110.648 108.800 -0.344 0.000 2.157 80 G HA2 -0.213 3.774 3.960 0.045 0.000 0.248 80 G HA3 -0.213 3.774 3.960 0.045 0.000 0.248 80 G C -0.070 174.615 174.900 -0.358 0.000 0.979 80 G CA 0.555 45.331 45.100 -0.540 0.000 0.650 80 G HN 1.018 nan 8.290 nan 0.000 0.529 81 K N -1.834 118.502 120.400 -0.106 0.000 2.507 81 K HA 0.855 5.202 4.320 0.045 0.000 0.284 81 K C -1.781 174.934 176.600 0.191 0.000 1.038 81 K CA -1.368 54.996 56.287 0.128 0.000 0.903 81 K CB 1.568 34.097 32.500 0.048 0.000 1.531 81 K HN 0.590 nan 8.250 nan 0.000 0.430 82 L N 1.611 122.922 121.223 0.147 0.000 2.404 82 L HA 0.461 4.827 4.340 0.045 0.000 0.272 82 L C 0.783 177.669 176.870 0.028 0.000 0.980 82 L CA -0.280 54.614 54.840 0.090 0.000 0.836 82 L CB 1.761 43.859 42.059 0.065 0.000 1.238 82 L HN 0.762 nan 8.230 nan 0.000 0.408 83 R N 2.149 122.660 120.500 0.018 0.000 2.096 83 R HA -0.191 4.176 4.340 0.045 0.000 0.240 83 R C 1.695 177.977 176.300 -0.029 0.000 1.139 83 R CA 2.059 58.158 56.100 -0.002 0.000 0.952 83 R CB -0.114 30.187 30.300 0.002 0.000 0.854 83 R HN 0.629 nan 8.270 nan 0.000 0.436 84 K N 1.063 121.440 120.400 -0.039 0.000 2.063 84 K HA -0.156 4.191 4.320 0.045 0.000 0.208 84 K C 1.978 178.488 176.600 -0.150 0.000 1.048 84 K CA 1.343 57.578 56.287 -0.086 0.000 0.928 84 K CB -0.077 32.376 32.500 -0.078 0.000 0.713 84 K HN 0.180 nan 8.250 nan 0.000 0.442 85 L N 0.732 121.880 121.223 -0.125 0.000 2.217 85 L HA -0.110 4.257 4.340 0.045 0.000 0.211 85 L C 2.329 179.140 176.870 -0.098 0.000 1.107 85 L CA 0.667 55.420 54.840 -0.145 0.000 0.783 85 L CB -0.205 41.794 42.059 -0.100 0.000 0.919 85 L HN 0.227 nan 8.230 nan 0.000 0.442 86 E N 0.477 120.642 120.200 -0.059 0.000 2.072 86 E HA -0.161 4.216 4.350 0.045 0.000 0.190 86 E C 2.083 178.656 176.600 -0.045 0.000 0.982 86 E CA 0.944 57.323 56.400 -0.035 0.000 0.803 86 E CB 0.029 29.720 29.700 -0.016 0.000 0.755 86 E HN 0.461 nan 8.360 nan 0.000 0.453 87 K N 0.655 121.019 120.400 -0.060 0.000 2.009 87 K HA -0.089 4.257 4.320 0.045 0.000 0.210 87 K C 2.374 178.931 176.600 -0.073 0.000 1.049 87 K CA 1.178 57.432 56.287 -0.055 0.000 0.929 87 K CB -0.302 32.163 32.500 -0.058 0.000 0.714 87 K HN 0.062 nan 8.250 nan 0.000 0.440 88 I N 1.140 121.619 120.570 -0.152 0.000 2.113 88 I HA -0.358 3.839 4.170 0.045 0.000 0.242 88 I C 2.453 178.536 176.117 -0.058 0.000 1.064 88 I CA 1.519 62.709 61.300 -0.184 0.000 1.320 88 I CB -0.309 37.428 38.000 -0.440 0.000 1.028 88 I HN 0.181 nan 8.210 nan 0.000 0.406 89 R N 0.192 120.662 120.500 -0.051 0.000 2.127 89 R HA -0.196 4.171 4.340 0.045 0.000 0.238 89 R C 2.249 178.553 176.300 0.006 0.000 1.134 89 R CA 1.312 57.409 56.100 -0.006 0.000 0.975 89 R CB -0.233 30.062 30.300 -0.007 0.000 0.865 89 R HN 0.562 nan 8.270 nan 0.000 0.447 90 Q N 0.232 120.030 119.800 -0.003 0.000 2.163 90 Q HA -0.046 4.321 4.340 0.045 0.000 0.198 90 Q C 0.150 176.157 176.000 0.013 0.000 0.954 90 Q CA 0.175 55.980 55.803 0.003 0.000 0.851 90 Q CB 0.031 28.768 28.738 -0.003 0.000 0.928 90 Q HN 0.186 nan 8.270 nan 0.000 0.459 91 D N 1.301 121.712 120.400 0.018 0.000 2.531 91 D HA -0.100 4.567 4.640 0.045 0.000 0.239 91 D C 0.361 176.688 176.300 0.046 0.000 1.144 91 D CA 0.299 54.321 54.000 0.036 0.000 0.869 91 D CB 0.614 41.446 40.800 0.054 0.000 1.160 91 D HN 0.017 nan 8.370 nan 0.000 0.484 92 D N 2.340 122.763 120.400 0.039 0.000 2.117 92 D HA -0.118 4.549 4.640 0.045 0.000 0.198 92 D C 1.612 177.944 176.300 0.055 0.000 0.982 92 D CA 1.177 55.199 54.000 0.037 0.000 0.828 92 D CB 0.025 40.839 40.800 0.024 0.000 0.967 92 D HN 0.455 nan 8.370 nan 0.000 0.464 93 T N 0.509 115.101 114.554 0.063 0.000 2.812 93 T HA -0.070 4.307 4.350 0.045 0.000 0.264 93 T C 2.257 177.018 174.700 0.102 0.000 1.042 93 T CA 1.060 63.204 62.100 0.074 0.000 1.140 93 T CB -0.095 68.813 68.868 0.067 0.000 0.870 93 T HN 0.021 nan 8.240 nan 0.000 0.445 94 S N 1.596 117.375 115.700 0.131 0.000 2.353 94 S HA -0.106 4.391 4.470 0.045 0.000 0.222 94 S C 2.497 177.200 174.600 0.171 0.000 1.035 94 S CA 1.250 59.569 58.200 0.198 0.000 1.025 94 S CB -0.485 62.877 63.200 0.271 0.000 0.902 94 S HN 0.400 nan 8.310 nan 0.000 0.440 95 S N 1.485 117.264 115.700 0.131 0.000 2.382 95 S HA -0.062 4.435 4.470 0.045 0.000 0.228 95 S C 2.232 176.921 174.600 0.149 0.000 1.027 95 S CA 1.152 59.427 58.200 0.125 0.000 0.991 95 S CB -0.343 62.905 63.200 0.079 0.000 0.823 95 S HN 0.476 nan 8.310 nan 0.000 0.469 96 S N 1.488 117.262 115.700 0.124 0.000 2.355 96 S HA 0.059 4.556 4.470 0.045 0.000 0.222 96 S C 1.811 176.521 174.600 0.183 0.000 1.031 96 S CA 0.911 59.197 58.200 0.143 0.000 0.993 96 S CB -0.368 62.889 63.200 0.094 0.000 0.859 96 S HN 0.410 nan 8.310 nan 0.000 0.453 97 I N 2.078 122.731 120.570 0.138 0.000 2.226 97 I HA -0.206 3.991 4.170 0.045 0.000 0.245 97 I C 2.294 178.478 176.117 0.112 0.000 1.100 97 I CA 0.908 62.276 61.300 0.113 0.000 1.374 97 I CB -0.451 37.593 38.000 0.073 0.000 1.057 97 I HN 0.252 nan 8.210 nan 0.000 0.413 98 N N 0.739 119.522 118.700 0.139 0.000 2.120 98 N HA -0.216 4.551 4.740 0.045 0.000 0.188 98 N C 1.774 177.368 175.510 0.140 0.000 1.024 98 N CA 1.416 54.547 53.050 0.135 0.000 0.852 98 N CB -0.347 38.241 38.487 0.169 0.000 1.003 98 N HN 0.293 nan 8.380 nan 0.000 0.424 99 F N 1.528 121.524 119.950 0.075 0.000 2.113 99 F HA 0.001 4.555 4.527 0.045 0.000 0.297 99 F C 2.135 177.985 175.800 0.082 0.000 1.103 99 F CA 0.923 58.972 58.000 0.081 0.000 1.248 99 F CB -0.441 38.584 39.000 0.040 0.000 0.999 99 F HN -0.068 nan 8.300 nan 0.000 0.475 100 L N 0.210 121.429 121.223 -0.006 0.000 2.079 100 L HA -0.239 4.128 4.340 0.045 0.000 0.210 100 L C 2.538 179.343 176.870 -0.108 0.000 1.081 100 L CA 1.874 56.657 54.840 -0.095 0.000 0.752 100 L CB -1.290 40.822 42.059 0.089 0.000 0.896 100 L HN 0.364 nan 8.230 nan 0.000 0.433 101 T N -3.107 111.420 114.554 -0.045 0.000 3.025 101 T HA -0.178 4.199 4.350 0.045 0.000 0.270 101 T C 1.780 176.459 174.700 -0.036 0.000 1.126 101 T CA 0.677 62.760 62.100 -0.028 0.000 1.105 101 T CB -0.346 68.510 68.868 -0.019 0.000 0.884 101 T HN 0.308 nan 8.240 nan 0.000 0.522 102 R N 0.470 120.920 120.500 -0.084 0.000 2.316 102 R HA 0.176 4.543 4.340 0.045 0.000 0.202 102 R C 0.032 176.397 176.300 0.109 0.000 1.029 102 R CA 0.055 56.145 56.100 -0.017 0.000 1.018 102 R CB -0.073 30.206 30.300 -0.036 0.000 0.888 102 R HN 0.324 nan 8.270 nan 0.000 0.471 103 V N 1.246 121.214 119.914 0.091 0.000 2.406 103 V HA 0.037 4.184 4.120 0.045 0.000 0.272 103 V C 0.415 176.586 176.094 0.128 0.000 1.043 103 V CA -0.424 61.980 62.300 0.173 0.000 0.915 103 V CB 1.546 33.404 31.823 0.059 0.000 0.988 103 V HN 0.094 nan 8.190 nan 0.000 0.466 104 S N 4.185 120.015 115.700 0.217 0.000 2.546 104 S HA 0.396 4.893 4.470 0.045 0.000 0.290 104 S C 1.263 175.937 174.600 0.124 0.000 1.262 104 S CA 0.863 59.205 58.200 0.237 0.000 1.083 104 S CB -0.213 63.245 63.200 0.431 0.000 0.859 104 S HN 1.628 nan 8.310 nan 0.000 0.495 105 G N 4.218 112.888 108.800 -0.217 0.000 2.238 105 G HA2 -0.179 3.808 3.960 0.045 0.000 0.217 105 G HA3 -0.179 3.808 3.960 0.045 0.000 0.217 105 G C 0.079 174.854 174.900 -0.209 0.000 0.996 105 G CA -0.061 44.677 45.100 -0.603 0.000 0.632 105 G HN 0.712 nan 8.290 nan 0.000 0.503 106 I N 2.468 123.001 120.570 -0.062 0.000 2.330 106 I HA 0.561 4.758 4.170 0.045 0.000 0.286 106 I C 1.096 177.204 176.117 -0.014 0.000 1.025 106 I CA -0.199 61.115 61.300 0.022 0.000 1.197 106 I CB 1.189 39.251 38.000 0.102 0.000 1.358 106 I HN 0.195 nan 8.210 nan 0.000 0.467 107 G N 6.086 114.862 108.800 -0.040 0.000 2.642 107 G HA2 0.391 4.378 3.960 0.045 0.000 0.291 107 G HA3 0.391 4.378 3.960 0.045 0.000 0.291 107 G C -2.038 172.832 174.900 -0.050 0.000 1.345 107 G CA -1.117 43.948 45.100 -0.058 0.000 1.043 107 G HN 0.306 nan 8.290 nan 0.000 0.528 108 P HA -0.174 nan 4.420 nan 0.000 0.216 108 P C 2.235 179.496 177.300 -0.066 0.000 1.157 108 P CA 2.070 65.126 63.100 -0.073 0.000 0.880 108 P CB 0.174 31.813 31.700 -0.102 0.000 0.791 109 S N -1.128 114.525 115.700 -0.079 0.000 2.338 109 S HA -0.146 4.351 4.470 0.045 0.000 0.218 109 S C 2.019 176.543 174.600 -0.126 0.000 1.032 109 S CA 1.460 59.605 58.200 -0.093 0.000 0.999 109 S CB -1.162 61.982 63.200 -0.094 0.000 0.905 109 S HN 0.073 nan 8.310 nan 0.000 0.439 110 A N 1.513 124.246 122.820 -0.145 0.000 1.908 110 A HA 0.127 4.474 4.320 0.045 0.000 0.218 110 A C 2.468 179.950 177.584 -0.169 0.000 1.181 110 A CA 2.048 53.921 52.037 -0.273 0.000 0.627 110 A CB -1.444 17.448 19.000 -0.180 0.000 0.818 110 A HN 0.790 nan 8.150 nan 0.000 0.445 111 A N -0.316 122.527 122.820 0.038 0.000 1.908 111 A HA -0.194 4.153 4.320 0.045 0.000 0.218 111 A C 2.265 179.906 177.584 0.096 0.000 1.181 111 A CA 1.875 54.004 52.037 0.154 0.000 0.627 111 A CB -0.497 18.556 19.000 0.089 0.000 0.818 111 A HN 0.578 nan 8.150 nan 0.000 0.445 112 R N -0.342 120.163 120.500 0.009 0.000 2.092 112 R HA -0.125 4.242 4.340 0.045 0.000 0.231 112 R C 2.310 178.600 176.300 -0.017 0.000 1.119 112 R CA 1.632 57.732 56.100 -0.000 0.000 0.970 112 R CB -0.199 30.083 30.300 -0.030 0.000 0.864 112 R HN 0.447 nan 8.270 nan 0.000 0.440 113 K N 0.118 120.460 120.400 -0.098 0.000 2.026 113 K HA -0.156 4.191 4.320 0.045 0.000 0.208 113 K C 1.849 178.396 176.600 -0.089 0.000 1.048 113 K CA 1.499 57.692 56.287 -0.157 0.000 0.929 113 K CB -0.251 32.060 32.500 -0.314 0.000 0.713 113 K HN 0.092 nan 8.250 nan 0.000 0.439 114 F N 1.335 121.281 119.950 -0.006 0.000 2.069 114 F HA -0.187 4.367 4.527 0.044 0.000 0.298 114 F C 2.556 178.358 175.800 0.003 0.000 1.113 114 F CA 0.929 58.928 58.000 -0.002 0.000 1.214 114 F CB -1.054 37.946 39.000 -0.000 0.000 0.978 114 F HN -0.200 nan 8.300 nan 0.000 0.474 115 V N 0.146 120.187 119.914 0.212 0.000 2.332 115 V HA -0.303 3.844 4.120 0.045 0.000 0.248 115 V C 1.930 178.072 176.094 0.080 0.000 1.055 115 V CA 2.141 64.514 62.300 0.122 0.000 1.038 115 V CB -0.611 31.272 31.823 0.099 0.000 0.651 115 V HN 0.276 nan 8.190 nan 0.000 0.450 116 D N -0.264 120.172 120.400 0.061 0.000 2.309 116 D HA -0.128 4.539 4.640 0.045 0.000 0.212 116 D C 1.843 178.167 176.300 0.040 0.000 0.968 116 D CA 0.940 54.961 54.000 0.037 0.000 0.882 116 D CB -0.045 40.763 40.800 0.015 0.000 0.918 116 D HN 0.586 nan 8.370 nan 0.000 0.503 117 E N -0.950 119.288 120.200 0.063 0.000 2.476 117 E HA 0.263 4.640 4.350 0.045 0.000 0.196 117 E C 1.100 177.738 176.600 0.062 0.000 1.029 117 E CA 0.080 56.518 56.400 0.063 0.000 0.896 117 E CB 0.744 30.496 29.700 0.086 0.000 1.012 117 E HN 0.205 nan 8.360 nan 0.000 0.475 118 G N 1.527 110.362 108.800 0.058 0.000 2.176 118 G HA2 -0.287 3.700 3.960 0.045 0.000 0.253 118 G HA3 -0.287 3.700 3.960 0.045 0.000 0.253 118 G C 0.297 175.217 174.900 0.033 0.000 0.979 118 G CA -0.174 44.949 45.100 0.037 0.000 0.641 118 G HN 0.267 nan 8.290 nan 0.000 0.530 119 I N 1.467 122.074 120.570 0.063 0.000 2.294 119 I HA 0.313 4.509 4.170 0.045 0.000 0.295 119 I C 1.196 177.329 176.117 0.026 0.000 1.098 119 I CA 0.412 61.720 61.300 0.014 0.000 1.277 119 I CB 0.777 38.774 38.000 -0.005 0.000 1.434 119 I HN 0.366 nan 8.210 nan 0.000 0.498 120 K N 3.105 123.504 120.400 -0.003 0.000 2.553 120 K HA 0.242 4.589 4.320 0.045 0.000 0.205 120 K C -0.038 176.562 176.600 -0.001 0.000 1.168 120 K CA -0.287 56.017 56.287 0.028 0.000 1.043 120 K CB 0.674 33.190 32.500 0.027 0.000 0.967 120 K HN 0.527 nan 8.250 nan 0.000 0.585 121 T N -2.689 111.829 114.554 -0.060 0.000 2.865 121 T HA 0.306 4.683 4.350 0.045 0.000 0.294 121 T C 0.579 175.225 174.700 -0.089 0.000 1.119 121 T CA -0.956 61.054 62.100 -0.150 0.000 1.007 121 T CB 1.447 70.186 68.868 -0.214 0.000 1.225 121 T HN -0.045 nan 8.240 nan 0.000 0.515 122 L N 1.001 122.155 121.223 -0.115 0.000 2.012 122 L HA -0.008 4.358 4.340 0.045 0.000 0.210 122 L C 2.488 179.273 176.870 -0.141 0.000 1.073 122 L CA 2.082 56.848 54.840 -0.122 0.000 0.748 122 L CB -1.120 40.837 42.059 -0.170 0.000 0.891 122 L HN 0.837 nan 8.230 nan 0.000 0.431 123 E N -0.252 119.867 120.200 -0.135 0.000 2.097 123 E HA -0.223 4.153 4.350 0.045 0.000 0.196 123 E C 1.903 178.437 176.600 -0.110 0.000 1.000 123 E CA 1.514 57.847 56.400 -0.112 0.000 0.804 123 E CB -0.432 29.208 29.700 -0.100 0.000 0.740 123 E HN 0.515 nan 8.360 nan 0.000 0.454 124 D N -0.055 120.275 120.400 -0.115 0.000 2.117 124 D HA -0.124 4.542 4.640 0.045 0.000 0.197 124 D C 1.981 178.187 176.300 -0.157 0.000 0.987 124 D CA 0.713 54.644 54.000 -0.115 0.000 0.829 124 D CB -0.254 40.484 40.800 -0.104 0.000 0.961 124 D HN 0.165 nan 8.370 nan 0.000 0.460 125 L N 0.343 121.445 121.223 -0.201 0.000 2.046 125 L HA -0.145 4.221 4.340 0.045 0.000 0.208 125 L C 2.610 179.371 176.870 -0.181 0.000 1.077 125 L CA 1.147 55.829 54.840 -0.265 0.000 0.747 125 L CB -0.299 41.596 42.059 -0.273 0.000 0.896 125 L HN -0.011 nan 8.230 nan 0.000 0.432 126 R N 0.238 120.652 120.500 -0.145 0.000 2.083 126 R HA -0.221 4.145 4.340 0.045 0.000 0.237 126 R C 2.357 178.603 176.300 -0.090 0.000 1.137 126 R CA 1.682 57.715 56.100 -0.112 0.000 0.951 126 R CB -0.356 29.883 30.300 -0.102 0.000 0.851 126 R HN 0.308 nan 8.270 nan 0.000 0.434 127 K N 0.853 121.202 120.400 -0.085 0.000 2.063 127 K HA -0.111 4.236 4.320 0.045 0.000 0.208 127 K C 0.736 177.304 176.600 -0.054 0.000 1.048 127 K CA 1.462 57.711 56.287 -0.063 0.000 0.928 127 K CB 0.018 32.484 32.500 -0.057 0.000 0.713 127 K HN 0.199 nan 8.250 nan 0.000 0.442 128 N N 1.443 120.101 118.700 -0.070 0.000 2.451 128 N HA -0.032 4.734 4.740 0.045 0.000 0.264 128 N C 0.282 175.763 175.510 -0.048 0.000 1.167 128 N CA -0.026 52.997 53.050 -0.045 0.000 0.898 128 N CB 0.813 39.278 38.487 -0.036 0.000 1.176 128 N HN 0.359 nan 8.380 nan 0.000 0.507 129 E N 1.942 122.108 120.200 -0.056 0.000 2.118 129 E HA -0.223 4.153 4.350 0.045 0.000 0.195 129 E C 1.310 177.904 176.600 -0.010 0.000 0.992 129 E CA 1.343 57.713 56.400 -0.050 0.000 0.804 129 E CB 0.186 29.853 29.700 -0.055 0.000 0.741 129 E HN 0.413 nan 8.360 nan 0.000 0.458 130 D N 0.623 121.024 120.400 0.002 0.000 2.221 130 D HA -0.232 4.435 4.640 0.045 0.000 0.204 130 D C 1.330 177.657 176.300 0.046 0.000 0.982 130 D CA 1.121 55.134 54.000 0.021 0.000 0.857 130 D CB -0.275 40.535 40.800 0.017 0.000 0.934 130 D HN 0.210 nan 8.370 nan 0.000 0.475 131 K N -0.236 120.205 120.400 0.067 0.000 2.418 131 K HA 0.163 4.509 4.320 0.045 0.000 0.195 131 K C 0.707 177.411 176.600 0.174 0.000 1.035 131 K CA -0.023 56.341 56.287 0.128 0.000 1.003 131 K CB 0.329 32.950 32.500 0.203 0.000 0.793 131 K HN 0.221 nan 8.250 nan 0.000 0.494 132 L N 2.462 123.759 121.223 0.122 0.000 2.375 132 L HA 0.128 4.495 4.340 0.045 0.000 0.271 132 L C 0.225 177.157 176.870 0.104 0.000 1.107 132 L CA -0.987 53.933 54.840 0.133 0.000 0.806 132 L CB 0.568 42.656 42.059 0.049 0.000 1.146 132 L HN 0.149 nan 8.230 nan 0.000 0.447 133 N N -0.850 117.919 118.700 0.116 0.000 2.413 133 N HA 0.003 4.770 4.740 0.045 0.000 0.266 133 N C 0.728 176.323 175.510 0.140 0.000 1.238 133 N CA -0.382 52.741 53.050 0.122 0.000 0.972 133 N CB 0.228 38.786 38.487 0.119 0.000 1.210 133 N HN 0.580 nan 8.380 nan 0.000 0.547 134 H N -1.276 117.846 119.070 0.087 0.000 2.353 134 H HA -0.239 4.344 4.556 0.044 0.000 0.298 134 H C 1.838 177.248 175.328 0.136 0.000 1.103 134 H CA 2.476 58.576 56.048 0.087 0.000 1.293 134 H CB -0.311 29.494 29.762 0.071 0.000 1.372 134 H HN 0.824 nan 8.280 nan 0.000 0.501 135 H N -0.590 118.498 119.070 0.029 0.000 2.326 135 H HA -0.103 4.480 4.556 0.044 0.000 0.301 135 H C 2.263 177.579 175.328 -0.019 0.000 1.081 135 H CA 1.396 57.441 56.048 -0.005 0.000 1.334 135 H CB 0.209 30.013 29.762 0.069 0.000 1.385 135 H HN 0.516 nan 8.280 nan 0.000 0.504 136 Q N 0.104 120.016 119.800 0.186 0.000 2.124 136 Q HA -0.132 4.234 4.340 0.045 0.000 0.202 136 Q C 2.440 178.462 176.000 0.037 0.000 0.977 136 Q CA 1.211 57.077 55.803 0.104 0.000 0.850 136 Q CB 0.032 28.821 28.738 0.085 0.000 0.901 136 Q HN 0.482 nan 8.270 nan 0.000 0.429 137 R N 0.106 120.594 120.500 -0.020 0.000 2.096 137 R HA -0.102 4.265 4.340 0.045 0.000 0.235 137 R C 2.178 178.384 176.300 -0.158 0.000 1.127 137 R CA 0.949 56.992 56.100 -0.095 0.000 0.968 137 R CB -0.162 30.078 30.300 -0.100 0.000 0.861 137 R HN 0.236 nan 8.270 nan 0.000 0.440 138 I N 0.091 120.562 120.570 -0.165 0.000 2.202 138 I HA -0.122 4.075 4.170 0.045 0.000 0.242 138 I C 2.507 178.584 176.117 -0.067 0.000 1.091 138 I CA 1.531 62.741 61.300 -0.150 0.000 1.368 138 I CB -1.715 36.251 38.000 -0.057 0.000 1.058 138 I HN 0.254 nan 8.210 nan 0.000 0.410 139 G N 1.261 110.131 108.800 0.117 0.000 2.469 139 G HA2 -0.278 3.709 3.960 0.045 0.000 0.219 139 G HA3 -0.278 3.709 3.960 0.045 0.000 0.219 139 G C 1.763 176.679 174.900 0.027 0.000 1.150 139 G CA 0.916 46.129 45.100 0.189 0.000 0.763 139 G HN 0.337 nan 8.290 nan 0.000 0.561 140 L N 0.863 122.064 121.223 -0.037 0.000 2.017 140 L HA 0.081 4.447 4.340 0.045 0.000 0.208 140 L C 2.665 179.430 176.870 -0.175 0.000 1.073 140 L CA 2.624 57.414 54.840 -0.083 0.000 0.745 140 L CB -0.652 41.331 42.059 -0.127 0.000 0.894 140 L HN 0.286 nan 8.230 nan 0.000 0.432 141 K N -1.402 118.793 120.400 -0.340 0.000 2.113 141 K HA -0.226 4.120 4.320 0.045 0.000 0.208 141 K C 0.579 176.738 176.600 -0.735 0.000 1.047 141 K CA 1.894 57.825 56.287 -0.595 0.000 0.928 141 K CB -0.204 31.769 32.500 -0.879 0.000 0.716 141 K HN 0.456 nan 8.250 nan 0.000 0.446 142 Y N -0.599 119.430 120.300 -0.452 0.000 2.720 142 Y HA 0.152 4.729 4.550 0.045 0.000 0.277 142 Y C 0.783 176.322 175.900 -0.603 0.000 1.144 142 Y CA -1.074 56.608 58.100 -0.696 0.000 1.221 142 Y CB -0.370 37.283 38.460 -1.344 0.000 1.163 142 Y HN 0.031 nan 8.280 nan 0.000 0.537 143 F N 1.014 120.794 119.950 -0.284 0.000 2.087 143 F HA -0.202 4.352 4.527 0.045 0.000 0.299 143 F C 2.128 177.900 175.800 -0.046 0.000 1.100 143 F CA 2.238 60.158 58.000 -0.133 0.000 1.226 143 F CB -0.426 38.525 39.000 -0.082 0.000 0.983 143 F HN 0.192 nan 8.300 nan 0.000 0.479 144 G N -0.740 108.053 108.800 -0.012 0.000 2.394 144 G HA2 -0.222 3.764 3.960 0.045 0.000 0.214 144 G HA3 -0.222 3.764 3.960 0.045 0.000 0.214 144 G C 1.329 176.199 174.900 -0.050 0.000 1.176 144 G CA 0.859 45.931 45.100 -0.047 0.000 0.786 144 G HN 0.310 nan 8.290 nan 0.000 0.533 145 D N 0.530 120.925 120.400 -0.008 0.000 2.116 145 D HA -0.111 4.556 4.640 0.045 0.000 0.193 145 D C 2.177 178.581 176.300 0.172 0.000 0.998 145 D CA 0.682 54.723 54.000 0.069 0.000 0.836 145 D CB -0.367 40.483 40.800 0.083 0.000 0.951 145 D HN 0.211 nan 8.370 nan 0.000 0.449 146 F N 1.226 121.155 119.950 -0.035 0.000 2.269 146 F HA -0.048 4.506 4.527 0.045 0.000 0.301 146 F C 2.139 177.864 175.800 -0.125 0.000 1.082 146 F CA 0.645 58.599 58.000 -0.075 0.000 1.360 146 F CB -0.711 38.253 39.000 -0.061 0.000 1.041 146 F HN 0.116 nan 8.300 nan 0.000 0.512 147 E N -0.028 120.164 120.200 -0.013 0.000 2.478 147 E HA -0.034 4.342 4.350 0.045 0.000 0.194 147 E C 0.513 177.097 176.600 -0.025 0.000 1.045 147 E CA 0.114 56.463 56.400 -0.084 0.000 0.868 147 E CB 0.146 29.713 29.700 -0.221 0.000 0.885 147 E HN 0.325 nan 8.360 nan 0.000 0.505 148 K N 1.429 121.837 120.400 0.014 0.000 2.185 148 K HA 0.215 4.562 4.320 0.045 0.000 0.271 148 K C 0.319 176.933 176.600 0.024 0.000 1.013 148 K CA -0.461 55.842 56.287 0.026 0.000 0.943 148 K CB 0.939 33.467 32.500 0.047 0.000 0.998 148 K HN -0.180 nan 8.250 nan 0.000 0.468 149 R N 1.652 122.164 120.500 0.020 0.000 2.528 149 R HA 0.369 4.736 4.340 0.045 0.000 0.271 149 R C 0.152 176.466 176.300 0.023 0.000 1.056 149 R CA -0.501 55.608 56.100 0.015 0.000 1.117 149 R CB 0.421 30.729 30.300 0.014 0.000 1.085 149 R HN 0.547 nan 8.270 nan 0.000 0.530 150 I N 3.429 124.009 120.570 0.016 0.000 2.330 150 I HA 0.245 4.442 4.170 0.045 0.000 0.289 150 I C -2.071 174.063 176.117 0.028 0.000 1.001 150 I CA -2.366 58.944 61.300 0.017 0.000 1.193 150 I CB 1.646 39.643 38.000 -0.005 0.000 1.345 150 I HN 0.121 nan 8.210 nan 0.000 0.461 151 P HA 0.075 nan 4.420 nan 0.000 0.268 151 P C 0.535 177.867 177.300 0.053 0.000 1.205 151 P CA -0.276 62.850 63.100 0.044 0.000 0.771 151 P CB 0.676 32.406 31.700 0.050 0.000 0.858 152 R N 2.707 123.248 120.500 0.069 0.000 2.159 152 R HA -0.217 4.150 4.340 0.045 0.000 0.237 152 R C 1.842 178.204 176.300 0.103 0.000 1.131 152 R CA 1.653 57.823 56.100 0.117 0.000 0.982 152 R CB -0.146 30.215 30.300 0.103 0.000 0.868 152 R HN 0.563 nan 8.270 nan 0.000 0.453 153 E N 0.423 120.661 120.200 0.064 0.000 2.110 153 E HA -0.211 4.166 4.350 0.045 0.000 0.193 153 E C 1.403 178.014 176.600 0.018 0.000 0.988 153 E CA 1.369 57.797 56.400 0.048 0.000 0.804 153 E CB 0.113 29.840 29.700 0.046 0.000 0.745 153 E HN 0.450 nan 8.360 nan 0.000 0.458 154 E N -0.422 119.778 120.200 -0.000 0.000 2.152 154 E HA -0.136 4.241 4.350 0.045 0.000 0.192 154 E C 2.092 178.641 176.600 -0.084 0.000 0.983 154 E CA 0.720 57.078 56.400 -0.071 0.000 0.818 154 E CB 0.057 29.707 29.700 -0.083 0.000 0.758 154 E HN 0.336 nan 8.360 nan 0.000 0.467 155 M N 0.337 119.907 119.600 -0.050 0.000 2.117 155 M HA -0.150 4.357 4.480 0.045 0.000 0.262 155 M C 2.343 178.525 176.300 -0.197 0.000 1.065 155 M CA 1.353 56.572 55.300 -0.134 0.000 1.114 155 M CB -0.816 31.742 32.600 -0.070 0.000 1.361 155 M HN 0.178 nan 8.290 nan 0.000 0.408 156 L N -0.297 120.893 121.223 -0.055 0.000 2.012 156 L HA -0.263 4.104 4.340 0.045 0.000 0.210 156 L C 2.603 179.424 176.870 -0.081 0.000 1.073 156 L CA 1.409 56.231 54.840 -0.029 0.000 0.748 156 L CB -0.726 41.370 42.059 0.061 0.000 0.891 156 L HN 0.386 nan 8.230 nan 0.000 0.431 157 Q N -0.673 119.081 119.800 -0.078 0.000 2.124 157 Q HA -0.219 4.148 4.340 0.045 0.000 0.202 157 Q C 2.303 178.224 176.000 -0.132 0.000 0.977 157 Q CA 1.625 57.371 55.803 -0.095 0.000 0.850 157 Q CB -0.144 28.532 28.738 -0.103 0.000 0.901 157 Q HN 0.534 nan 8.270 nan 0.000 0.429 158 M N -0.063 119.460 119.600 -0.129 0.000 2.132 158 M HA -0.200 4.307 4.480 0.045 0.000 0.263 158 M C 2.320 178.483 176.300 -0.229 0.000 1.065 158 M CA 1.359 56.592 55.300 -0.112 0.000 1.122 158 M CB -0.204 32.401 32.600 0.009 0.000 1.365 158 M HN 0.202 nan 8.290 nan 0.000 0.411 159 Q N 0.595 120.252 119.800 -0.239 0.000 2.084 159 Q HA -0.253 4.113 4.340 0.045 0.000 0.202 159 Q C 1.788 177.677 176.000 -0.184 0.000 0.978 159 Q CA 1.778 57.435 55.803 -0.243 0.000 0.844 159 Q CB -0.155 28.417 28.738 -0.275 0.000 0.898 159 Q HN 0.484 nan 8.270 nan 0.000 0.426 160 D N 0.218 120.523 120.400 -0.157 0.000 2.092 160 D HA -0.179 4.488 4.640 0.045 0.000 0.193 160 D C 1.954 178.144 176.300 -0.183 0.000 0.994 160 D CA 1.395 55.317 54.000 -0.130 0.000 0.828 160 D CB -0.142 40.599 40.800 -0.098 0.000 0.963 160 D HN 0.386 nan 8.370 nan 0.000 0.450 161 I N 0.529 120.938 120.570 -0.268 0.000 2.286 161 I HA -0.239 3.958 4.170 0.045 0.000 0.248 161 I C 2.597 178.455 176.117 -0.431 0.000 1.115 161 I CA 0.523 61.597 61.300 -0.376 0.000 1.392 161 I CB -0.162 37.493 38.000 -0.574 0.000 1.065 161 I HN -0.032 nan 8.210 nan 0.000 0.418 162 V N 0.620 120.264 119.914 -0.449 0.000 2.283 162 V HA -0.243 3.903 4.120 0.045 0.000 0.243 162 V C 2.378 178.346 176.094 -0.210 0.000 1.039 162 V CA 1.434 63.525 62.300 -0.348 0.000 1.016 162 V CB -0.514 31.154 31.823 -0.258 0.000 0.650 162 V HN 0.248 nan 8.190 nan 0.000 0.449 163 L N 0.861 121.990 121.223 -0.156 0.000 2.079 163 L HA -0.171 4.196 4.340 0.045 0.000 0.210 163 L C 2.338 179.156 176.870 -0.088 0.000 1.081 163 L CA 1.918 56.702 54.840 -0.093 0.000 0.752 163 L CB -1.276 40.747 42.059 -0.061 0.000 0.896 163 L HN 0.428 nan 8.230 nan 0.000 0.433 164 N N -0.210 118.423 118.700 -0.112 0.000 2.080 164 N HA -0.190 4.576 4.740 0.045 0.000 0.189 164 N C 1.671 177.124 175.510 -0.096 0.000 1.036 164 N CA 1.301 54.296 53.050 -0.093 0.000 0.846 164 N CB 0.163 38.587 38.487 -0.104 0.000 1.015 164 N HN 0.279 nan 8.380 nan 0.000 0.423 165 E N 0.692 120.807 120.200 -0.141 0.000 2.110 165 E HA -0.082 4.294 4.350 0.045 0.000 0.193 165 E C 2.192 178.722 176.600 -0.117 0.000 0.988 165 E CA 0.434 56.754 56.400 -0.134 0.000 0.804 165 E CB -0.439 29.152 29.700 -0.180 0.000 0.745 165 E HN 0.232 nan 8.360 nan 0.000 0.458 166 V N 1.874 121.706 119.914 -0.136 0.000 2.295 166 V HA -0.256 3.891 4.120 0.045 0.000 0.246 166 V C 2.582 178.669 176.094 -0.012 0.000 1.049 166 V CA 2.017 64.223 62.300 -0.156 0.000 1.024 166 V CB -0.501 31.218 31.823 -0.174 0.000 0.648 166 V HN 0.274 nan 8.190 nan 0.000 0.447 167 K N 0.410 120.814 120.400 0.008 0.000 2.113 167 K HA -0.270 4.077 4.320 0.045 0.000 0.208 167 K C 2.152 178.785 176.600 0.055 0.000 1.047 167 K CA 1.842 58.160 56.287 0.051 0.000 0.928 167 K CB -0.182 32.325 32.500 0.013 0.000 0.716 167 K HN 0.433 nan 8.250 nan 0.000 0.446 168 K N 0.345 120.755 120.400 0.016 0.000 2.063 168 K HA -0.120 4.227 4.320 0.045 0.000 0.208 168 K C 2.102 178.730 176.600 0.048 0.000 1.048 168 K CA 1.684 57.980 56.287 0.014 0.000 0.928 168 K CB -0.139 32.350 32.500 -0.018 0.000 0.713 168 K HN 0.014 nan 8.250 nan 0.000 0.442 169 V N 0.831 120.789 119.914 0.073 0.000 2.261 169 V HA -0.192 3.954 4.120 0.045 0.000 0.246 169 V C 0.557 176.772 176.094 0.201 0.000 1.047 169 V CA 1.524 63.905 62.300 0.135 0.000 1.015 169 V CB -0.432 31.491 31.823 0.168 0.000 0.642 169 V HN 0.400 nan 8.190 nan 0.000 0.446 170 D N -2.324 118.254 120.400 0.297 0.000 2.937 170 D HA 0.258 4.925 4.640 0.045 0.000 0.215 170 D C 0.724 177.131 176.300 0.179 0.000 1.274 170 D CA 0.434 54.553 54.000 0.199 0.000 0.869 170 D CB 1.688 42.543 40.800 0.091 0.000 1.675 170 D HN 0.055 nan 8.370 nan 0.000 0.538 171 S N 2.378 118.121 115.700 0.073 0.000 2.507 171 S HA -0.082 4.414 4.470 0.045 0.000 0.235 171 S C 1.040 175.641 174.600 0.002 0.000 0.988 171 S CA 0.562 58.785 58.200 0.040 0.000 0.944 171 S CB 0.049 63.255 63.200 0.010 0.000 0.762 171 S HN 0.495 nan 8.310 nan 0.000 0.526 172 E N 0.075 120.237 120.200 -0.064 0.000 2.474 172 E HA 0.199 4.576 4.350 0.045 0.000 0.194 172 E C -0.610 175.880 176.600 -0.182 0.000 1.041 172 E CA -0.127 56.157 56.400 -0.194 0.000 0.874 172 E CB -0.045 29.426 29.700 -0.381 0.000 0.914 172 E HN 0.603 nan 8.360 nan 0.000 0.498 173 Y N 0.572 120.853 120.300 -0.031 0.000 2.480 173 Y HA 0.083 4.660 4.550 0.044 0.000 0.338 173 Y C 0.876 176.769 175.900 -0.012 0.000 1.220 173 Y CA 0.454 58.584 58.100 0.049 0.000 1.430 173 Y CB 0.508 39.031 38.460 0.105 0.000 1.311 173 Y HN -0.145 nan 8.280 nan 0.000 0.575 174 I N 2.984 123.670 120.570 0.192 0.000 2.439 174 I HA 0.463 4.660 4.170 0.045 0.000 0.285 174 I C -0.782 175.396 176.117 0.101 0.000 1.021 174 I CA -0.778 60.563 61.300 0.069 0.000 1.091 174 I CB 1.297 39.261 38.000 -0.059 0.000 1.242 174 I HN 0.609 nan 8.210 nan 0.000 0.439 175 A N 4.425 127.291 122.820 0.077 0.000 2.287 175 A HA 0.793 5.139 4.320 0.045 0.000 0.317 175 A C -0.351 177.295 177.584 0.105 0.000 1.220 175 A CA -0.388 51.698 52.037 0.082 0.000 0.835 175 A CB 0.860 19.869 19.000 0.015 0.000 1.180 175 A HN 0.589 nan 8.150 nan 0.000 0.500 176 T N 2.411 117.067 114.554 0.171 0.000 2.815 176 T HA 0.414 4.791 4.350 0.045 0.000 0.289 176 T C -0.165 174.644 174.700 0.183 0.000 1.000 176 T CA -0.338 61.881 62.100 0.197 0.000 0.958 176 T CB 1.118 70.167 68.868 0.301 0.000 0.944 176 T HN 0.420 nan 8.240 nan 0.000 0.442 177 V N 3.669 123.667 119.914 0.139 0.000 2.508 177 V HA 0.180 4.327 4.120 0.045 0.000 0.281 177 V C 0.631 176.853 176.094 0.212 0.000 1.041 177 V CA -0.218 62.140 62.300 0.097 0.000 1.016 177 V CB -0.251 31.492 31.823 -0.133 0.000 0.984 177 V HN 1.077 nan 8.190 nan 0.000 0.478 178 C N 3.099 122.470 119.300 0.118 0.000 3.517 178 C HA 0.950 5.437 4.460 0.045 0.000 0.182 178 C C 1.401 176.361 174.990 -0.050 0.000 2.949 178 C CA 0.284 59.336 59.018 0.056 0.000 1.929 178 C CB 0.169 27.932 27.740 0.038 0.000 3.369 178 C HN 1.271 nan 8.230 nan 0.000 0.431 179 G N 0.999 109.664 108.800 -0.225 0.000 2.598 179 G HA2 -0.278 3.709 3.960 0.045 0.000 0.269 179 G HA3 -0.278 3.709 3.960 0.045 0.000 0.269 179 G C 1.009 175.846 174.900 -0.105 0.000 1.289 179 G CA 1.171 46.128 45.100 -0.239 0.000 0.926 179 G HN 1.670 nan 8.290 nan 0.000 0.567 180 S N -0.904 114.745 115.700 -0.085 0.000 2.387 180 S HA -0.180 4.317 4.470 0.045 0.000 0.230 180 S C 2.145 176.735 174.600 -0.016 0.000 1.035 180 S CA 2.388 60.555 58.200 -0.055 0.000 1.014 180 S CB -0.412 62.765 63.200 -0.039 0.000 0.836 180 S HN 1.541 nan 8.310 nan 0.000 0.466 181 F N 2.993 122.885 119.950 -0.097 0.000 2.043 181 F HA -0.096 4.458 4.527 0.045 0.000 0.297 181 F C 2.687 178.450 175.800 -0.062 0.000 1.121 181 F CA 2.010 59.968 58.000 -0.070 0.000 1.199 181 F CB -0.613 38.350 39.000 -0.061 0.000 0.968 181 F HN 0.146 nan 8.300 nan 0.000 0.478 182 R N 0.347 120.812 120.500 -0.059 0.000 2.159 182 R HA -0.101 4.266 4.340 0.045 0.000 0.237 182 R C 2.087 178.260 176.300 -0.210 0.000 1.131 182 R CA 1.209 57.216 56.100 -0.156 0.000 0.982 182 R CB -0.217 30.086 30.300 0.005 0.000 0.868 182 R HN 0.287 nan 8.270 nan 0.000 0.453 183 R N -0.724 119.668 120.500 -0.181 0.000 2.323 183 R HA 0.046 4.413 4.340 0.045 0.000 0.198 183 R C 0.799 176.984 176.300 -0.192 0.000 0.988 183 R CA 0.671 56.665 56.100 -0.177 0.000 1.041 183 R CB 0.298 30.508 30.300 -0.151 0.000 0.926 183 R HN 0.502 nan 8.270 nan 0.000 0.476 184 G N 0.666 109.305 108.800 -0.269 0.000 2.143 184 G HA2 -0.332 3.655 3.960 0.045 0.000 0.249 184 G HA3 -0.332 3.655 3.960 0.045 0.000 0.249 184 G C 0.305 175.095 174.900 -0.182 0.000 0.981 184 G CA 0.096 45.038 45.100 -0.263 0.000 0.665 184 G HN 0.538 nan 8.290 nan 0.000 0.528 185 A N -0.069 122.665 122.820 -0.143 0.000 2.561 185 A HA 0.492 4.838 4.320 0.045 0.000 0.234 185 A C 1.424 178.982 177.584 -0.042 0.000 1.055 185 A CA 1.012 53.006 52.037 -0.072 0.000 0.756 185 A CB 0.328 19.305 19.000 -0.039 0.000 0.986 185 A HN 0.301 nan 8.150 nan 0.000 0.505 186 E N 0.318 120.503 120.200 -0.025 0.000 2.347 186 E HA -0.017 4.360 4.350 0.045 0.000 0.196 186 E C 0.524 177.137 176.600 0.021 0.000 1.008 186 E CA 1.252 57.649 56.400 -0.005 0.000 0.852 186 E CB -0.192 29.504 29.700 -0.007 0.000 0.783 186 E HN 0.791 nan 8.360 nan 0.000 0.505 187 S N -1.636 114.078 115.700 0.023 0.000 2.565 187 S HA 0.636 5.133 4.470 0.045 0.000 0.269 187 S C -0.541 174.077 174.600 0.031 0.000 1.153 187 S CA -0.925 57.296 58.200 0.034 0.000 0.835 187 S CB 2.281 65.495 63.200 0.023 0.000 1.122 187 S HN -0.127 nan 8.310 nan 0.000 0.462 188 S N -0.226 115.493 115.700 0.031 0.000 2.569 188 S HA 0.712 5.209 4.470 0.045 0.000 0.280 188 S C 1.039 175.632 174.600 -0.012 0.000 1.111 188 S CA -0.456 57.752 58.200 0.014 0.000 0.887 188 S CB 1.597 64.820 63.200 0.037 0.000 1.095 188 S HN 1.148 nan 8.310 nan 0.000 0.476 189 G N 0.664 109.446 108.800 -0.031 0.000 2.464 189 G HA2 0.182 4.169 3.960 0.045 0.000 0.217 189 G HA3 0.182 4.169 3.960 0.045 0.000 0.217 189 G C 0.069 174.924 174.900 -0.075 0.000 1.138 189 G CA 0.909 45.981 45.100 -0.047 0.000 0.793 189 G HN 0.786 nan 8.290 nan 0.000 0.539 190 D N -2.247 118.103 120.400 -0.082 0.000 2.838 190 D HA 0.351 5.018 4.640 0.045 0.000 0.334 190 D C -0.785 175.458 176.300 -0.095 0.000 1.315 190 D CA -0.912 53.023 54.000 -0.108 0.000 0.917 190 D CB 0.575 41.288 40.800 -0.144 0.000 1.435 190 D HN -0.012 nan 8.370 nan 0.000 0.517 191 M N 0.601 120.144 119.600 -0.095 0.000 2.181 191 M HA 0.393 4.900 4.480 0.045 0.000 0.323 191 M C -1.848 174.412 176.300 -0.065 0.000 1.004 191 M CA -0.471 54.776 55.300 -0.087 0.000 0.941 191 M CB 1.346 33.910 32.600 -0.061 0.000 1.579 191 M HN 0.197 nan 8.290 nan 0.000 0.427 192 D N 5.237 125.568 120.400 -0.114 0.000 2.349 192 D HA 0.368 5.034 4.640 0.045 0.000 0.232 192 D C -0.914 175.435 176.300 0.081 0.000 1.071 192 D CA -0.166 53.760 54.000 -0.124 0.000 0.832 192 D CB 2.219 42.614 40.800 -0.676 0.000 1.086 192 D HN 0.350 nan 8.370 nan 0.000 0.504 193 V N 3.080 123.162 119.914 0.280 0.000 2.370 193 V HA 0.231 4.378 4.120 0.045 0.000 0.283 193 V C -0.091 176.224 176.094 0.367 0.000 1.023 193 V CA -0.867 61.589 62.300 0.260 0.000 0.857 193 V CB 1.741 33.654 31.823 0.150 0.000 0.985 193 V HN 0.336 nan 8.190 nan 0.000 0.443 194 L N 6.180 127.605 121.223 0.336 0.000 2.264 194 L HA 0.659 5.026 4.340 0.045 0.000 0.289 194 L C -0.733 176.274 176.870 0.228 0.000 1.044 194 L CA -0.106 54.896 54.840 0.269 0.000 0.807 194 L CB 1.235 43.474 42.059 0.300 0.000 1.192 194 L HN 0.625 nan 8.230 nan 0.000 0.425 195 L N 4.954 126.295 121.223 0.196 0.000 2.346 195 L HA 0.875 5.242 4.340 0.045 0.000 0.274 195 L C -0.299 176.732 176.870 0.269 0.000 1.007 195 L CA 0.209 55.169 54.840 0.201 0.000 0.818 195 L CB 2.090 44.229 42.059 0.134 0.000 1.284 195 L HN 0.852 nan 8.230 nan 0.000 0.424 196 T N 0.239 114.963 114.554 0.283 0.000 2.883 196 T HA 0.573 4.949 4.350 0.045 0.000 0.301 196 T C -1.257 173.640 174.700 0.328 0.000 1.158 196 T CA -0.675 61.596 62.100 0.284 0.000 1.007 196 T CB 1.506 70.463 68.868 0.148 0.000 1.186 196 T HN 0.775 nan 8.240 nan 0.000 0.499 197 H N 0.864 120.030 119.070 0.161 0.000 3.029 197 H HA 0.328 4.911 4.556 0.044 0.000 0.358 197 H C -2.719 172.622 175.328 0.020 0.000 1.129 197 H CA -1.559 54.509 56.048 0.033 0.000 1.230 197 H CB 2.618 32.337 29.762 -0.072 0.000 1.827 197 H HN 0.361 nan 8.280 nan 0.000 0.530 198 P HA -0.174 nan 4.420 nan 0.000 0.218 198 P C 1.304 178.673 177.300 0.116 0.000 1.146 198 P CA 2.026 65.087 63.100 -0.065 0.000 0.813 198 P CB 0.231 31.820 31.700 -0.185 0.000 0.778 199 S N -2.341 113.584 115.700 0.374 0.000 2.522 199 S HA -0.035 4.462 4.470 0.045 0.000 0.227 199 S C 0.421 175.176 174.600 0.258 0.000 0.986 199 S CA -0.053 58.301 58.200 0.258 0.000 0.929 199 S CB -0.831 62.482 63.200 0.188 0.000 0.769 199 S HN 0.029 nan 8.310 nan 0.000 0.529 200 F N 3.268 123.278 119.950 0.099 0.000 2.434 200 F HA 0.619 5.173 4.527 0.046 0.000 0.355 200 F C -0.123 175.707 175.800 0.049 0.000 1.115 200 F CA -0.738 57.296 58.000 0.056 0.000 1.010 200 F CB 1.308 40.344 39.000 0.060 0.000 1.234 200 F HN 0.212 nan 8.300 nan 0.000 0.439 201 T N 0.297 114.653 114.554 -0.329 0.000 2.742 201 T HA 0.320 4.697 4.350 0.045 0.000 0.282 201 T C 0.925 175.379 174.700 -0.411 0.000 1.025 201 T CA -0.020 61.842 62.100 -0.397 0.000 1.020 201 T CB 1.029 69.808 68.868 -0.147 0.000 1.317 201 T HN 0.446 nan 8.240 nan 0.000 0.538 202 S N -0.548 114.984 115.700 -0.279 0.000 2.493 202 S HA -0.138 4.359 4.470 0.045 0.000 0.243 202 S C 1.328 175.869 174.600 -0.099 0.000 0.991 202 S CA 1.292 59.373 58.200 -0.198 0.000 0.957 202 S CB -0.852 62.266 63.200 -0.137 0.000 0.756 202 S HN 0.906 nan 8.310 nan 0.000 0.521 203 E N 1.439 121.598 120.200 -0.068 0.000 2.184 203 E HA 0.089 4.466 4.350 0.045 0.000 0.194 203 E C 1.722 178.339 176.600 0.029 0.000 0.978 203 E CA 0.720 57.111 56.400 -0.015 0.000 0.998 203 E CB -0.729 28.964 29.700 -0.012 0.000 1.240 203 E HN 0.471 nan 8.360 nan 0.000 0.492 204 S N 0.613 116.336 115.700 0.038 0.000 3.459 204 S HA -0.391 4.105 4.470 0.045 0.000 0.513 204 S C 0.975 175.621 174.600 0.077 0.000 1.143 204 S CA 2.825 61.077 58.200 0.086 0.000 3.303 204 S CB -2.172 61.146 63.200 0.196 0.000 2.115 204 S HN 0.830 nan 8.310 nan 0.000 0.487 205 T N -0.175 114.433 114.554 0.090 0.000 5.159 205 T HA 0.169 4.546 4.350 0.045 0.000 0.278 205 T C -0.309 174.422 174.700 0.051 0.000 1.922 205 T CA 0.876 63.010 62.100 0.057 0.000 3.372 205 T CB -1.656 67.232 68.868 0.033 0.000 1.111 205 T HN 1.688 nan 8.240 nan 0.000 1.092 206 K N 0.723 121.172 120.400 0.082 0.000 6.739 206 K HA -0.153 4.193 4.320 0.045 0.000 0.734 206 K C -0.540 176.042 176.600 -0.029 0.000 2.222 206 K CA 0.761 57.053 56.287 0.009 0.000 1.670 206 K CB -0.084 32.407 32.500 -0.015 0.000 1.867 206 K HN 0.500 nan 8.250 nan 0.000 0.308 207 Q N 5.868 125.616 119.800 -0.086 0.000 2.368 207 Q HA 0.437 4.804 4.340 0.045 0.000 0.256 207 Q C -2.292 173.635 176.000 -0.123 0.000 0.980 207 Q CA -2.025 53.726 55.803 -0.086 0.000 0.887 207 Q CB 1.174 29.866 28.738 -0.077 0.000 1.221 207 Q HN 0.409 nan 8.270 nan 0.000 0.458 208 P HA 0.060 nan 4.420 nan 0.000 0.271 208 P C -0.900 176.364 177.300 -0.060 0.000 1.226 208 P CA 0.108 63.161 63.100 -0.077 0.000 0.765 208 P CB 0.670 32.333 31.700 -0.061 0.000 0.835 209 K N 1.215 121.588 120.400 -0.046 0.000 3.339 209 K HA -0.152 4.195 4.320 0.045 0.000 0.299 209 K C 1.156 177.787 176.600 0.052 0.000 1.270 209 K CA 0.142 56.447 56.287 0.029 0.000 0.875 209 K CB -1.745 30.778 32.500 0.038 0.000 1.298 209 K HN 0.406 nan 8.250 nan 0.000 0.485 210 L N 0.090 121.309 121.223 -0.007 0.000 2.046 210 L HA -0.178 4.189 4.340 0.045 0.000 0.208 210 L C 2.228 179.164 176.870 0.111 0.000 1.077 210 L CA 1.627 56.493 54.840 0.044 0.000 0.747 210 L CB -0.209 41.831 42.059 -0.031 0.000 0.896 210 L HN 0.355 nan 8.230 nan 0.000 0.432 211 L N -1.046 120.203 121.223 0.042 0.000 2.095 211 L HA -0.171 4.195 4.340 0.045 0.000 0.204 211 L C 2.438 179.300 176.870 -0.013 0.000 1.080 211 L CA 1.696 56.542 54.840 0.011 0.000 0.759 211 L CB -0.764 41.312 42.059 0.028 0.000 0.914 211 L HN 0.194 nan 8.230 nan 0.000 0.439 212 H N -0.197 118.845 119.070 -0.047 0.000 2.289 212 H HA -0.236 4.347 4.556 0.044 0.000 0.294 212 H C 2.230 177.519 175.328 -0.066 0.000 1.095 212 H CA 2.604 58.621 56.048 -0.052 0.000 1.256 212 H CB -0.038 29.707 29.762 -0.027 0.000 1.359 212 H HN 0.501 nan 8.280 nan 0.000 0.487 213 Q N -0.675 119.116 119.800 -0.015 0.000 2.045 213 Q HA -0.165 4.202 4.340 0.045 0.000 0.206 213 Q C 2.574 178.478 176.000 -0.160 0.000 0.991 213 Q CA 2.039 57.806 55.803 -0.058 0.000 0.851 213 Q CB -0.185 28.596 28.738 0.070 0.000 0.911 213 Q HN 0.349 nan 8.270 nan 0.000 0.418 214 V N -0.001 119.787 119.914 -0.209 0.000 2.358 214 V HA -0.223 3.924 4.120 0.045 0.000 0.246 214 V C 2.219 178.136 176.094 -0.294 0.000 1.047 214 V CA 1.341 63.458 62.300 -0.304 0.000 1.035 214 V CB -0.412 31.144 31.823 -0.445 0.000 0.658 214 V HN 0.198 nan 8.190 nan 0.000 0.452 215 V N -0.046 119.660 119.914 -0.346 0.000 2.255 215 V HA -0.338 3.809 4.120 0.045 0.000 0.247 215 V C 2.465 178.342 176.094 -0.362 0.000 1.051 215 V CA 2.497 64.516 62.300 -0.469 0.000 1.018 215 V CB -0.625 30.855 31.823 -0.572 0.000 0.641 215 V HN 0.685 nan 8.190 nan 0.000 0.445 216 E N -0.268 119.695 120.200 -0.396 0.000 2.065 216 E HA -0.391 3.986 4.350 0.045 0.000 0.201 216 E C 2.242 178.738 176.600 -0.174 0.000 1.016 216 E CA 2.259 58.470 56.400 -0.315 0.000 0.818 216 E CB -0.155 29.310 29.700 -0.392 0.000 0.749 216 E HN 0.595 nan 8.360 nan 0.000 0.453 217 Q N 0.590 120.293 119.800 -0.162 0.000 2.061 217 Q HA -0.136 4.230 4.340 0.045 0.000 0.204 217 Q C 2.236 178.183 176.000 -0.089 0.000 0.984 217 Q CA 1.714 57.450 55.803 -0.111 0.000 0.846 217 Q CB -0.382 28.288 28.738 -0.113 0.000 0.902 217 Q HN 0.441 nan 8.270 nan 0.000 0.421 218 L N 0.033 121.194 121.223 -0.104 0.000 2.187 218 L HA -0.237 4.130 4.340 0.045 0.000 0.213 218 L C 2.454 179.360 176.870 0.059 0.000 1.100 218 L CA 1.469 56.299 54.840 -0.016 0.000 0.765 218 L CB -0.377 41.678 42.059 -0.008 0.000 0.904 218 L HN 0.385 nan 8.230 nan 0.000 0.437 219 Q N -0.552 119.246 119.800 -0.003 0.000 2.212 219 Q HA -0.174 4.192 4.340 0.045 0.000 0.199 219 Q C 2.079 178.139 176.000 0.099 0.000 0.950 219 Q CA 0.675 56.513 55.803 0.059 0.000 0.863 219 Q CB 0.069 28.818 28.738 0.017 0.000 0.944 219 Q HN 0.198 nan 8.270 nan 0.000 0.465 220 K N 1.115 121.524 120.400 0.016 0.000 2.063 220 K HA -0.134 4.213 4.320 0.045 0.000 0.208 220 K C 1.572 178.100 176.600 -0.120 0.000 1.048 220 K CA 1.472 57.743 56.287 -0.028 0.000 0.928 220 K CB -0.145 32.323 32.500 -0.054 0.000 0.713 220 K HN 0.198 nan 8.250 nan 0.000 0.442 221 V N -1.826 118.045 119.914 -0.073 0.000 3.490 221 V HA 0.160 4.307 4.120 0.045 0.000 0.315 221 V C -0.343 175.764 176.094 0.020 0.000 1.284 221 V CA 0.268 62.505 62.300 -0.105 0.000 1.233 221 V CB -1.768 30.024 31.823 -0.051 0.000 1.101 221 V HN 0.535 nan 8.190 nan 0.000 0.425 222 H N -2.335 116.773 119.070 0.063 0.000 2.776 222 H HA -0.276 4.307 4.556 0.044 0.000 0.300 222 H C 0.907 176.290 175.328 0.093 0.000 1.161 222 H CA 0.823 56.910 56.048 0.066 0.000 1.147 222 H CB -1.479 28.314 29.762 0.051 0.000 1.366 222 H HN 0.646 nan 8.280 nan 0.000 0.397 223 F N 0.688 120.676 119.950 0.063 0.000 2.220 223 F HA 0.227 4.781 4.527 0.044 0.000 0.290 223 F C 1.124 176.927 175.800 0.006 0.000 1.080 223 F CA 0.552 58.553 58.000 0.001 0.000 1.318 223 F CB 0.499 39.475 39.000 -0.040 0.000 1.063 223 F HN 0.048 nan 8.300 nan 0.000 0.498 224 I N 1.640 122.223 120.570 0.022 0.000 2.304 224 I HA 0.096 4.293 4.170 0.045 0.000 0.291 224 I C 1.158 177.299 176.117 0.040 0.000 1.018 224 I CA 0.145 61.428 61.300 -0.029 0.000 1.260 224 I CB 1.344 39.383 38.000 0.065 0.000 1.390 224 I HN 0.194 nan 8.210 nan 0.000 0.475 225 T N 0.356 114.924 114.554 0.024 0.000 3.037 225 T HA 0.208 4.585 4.350 0.045 0.000 0.252 225 T C 0.197 174.988 174.700 0.151 0.000 1.073 225 T CA 0.206 62.358 62.100 0.087 0.000 1.091 225 T CB 0.013 68.952 68.868 0.117 0.000 0.935 225 T HN 0.512 nan 8.240 nan 0.000 0.488 226 D N -0.234 120.271 120.400 0.174 0.000 2.602 226 D HA 0.531 5.197 4.640 0.045 0.000 0.236 226 D C -1.401 175.030 176.300 0.218 0.000 1.209 226 D CA -0.541 53.587 54.000 0.214 0.000 0.831 226 D CB 1.944 42.890 40.800 0.244 0.000 1.478 226 D HN -0.064 nan 8.370 nan 0.000 0.438 227 T N 1.036 115.725 114.554 0.224 0.000 2.792 227 T HA 0.356 4.733 4.350 0.045 0.000 0.280 227 T C 0.765 175.507 174.700 0.070 0.000 0.990 227 T CA -0.504 61.668 62.100 0.119 0.000 0.960 227 T CB 1.019 70.007 68.868 0.201 0.000 0.939 227 T HN 0.243 nan 8.240 nan 0.000 0.439 228 L N 1.802 122.916 121.223 -0.182 0.000 2.269 228 L HA 0.273 4.640 4.340 0.045 0.000 0.200 228 L C 0.907 177.708 176.870 -0.114 0.000 1.069 228 L CA 0.171 54.880 54.840 -0.219 0.000 0.804 228 L CB 0.189 41.948 42.059 -0.499 0.000 0.987 228 L HN 0.671 nan 8.230 nan 0.000 0.468 229 S N -0.689 114.893 115.700 -0.198 0.000 2.537 229 S HA 0.553 5.050 4.470 0.045 0.000 0.270 229 S C -0.895 173.642 174.600 -0.106 0.000 1.142 229 S CA -0.849 57.299 58.200 -0.086 0.000 0.870 229 S CB 2.819 65.996 63.200 -0.038 0.000 1.112 229 S HN 0.126 nan 8.310 nan 0.000 0.466 230 K N 0.877 121.302 120.400 0.042 0.000 2.589 230 K HA 0.600 4.946 4.320 0.045 0.000 0.253 230 K C -0.462 176.220 176.600 0.137 0.000 0.974 230 K CA -0.359 56.034 56.287 0.175 0.000 0.835 230 K CB 1.332 34.021 32.500 0.314 0.000 1.272 230 K HN 1.053 nan 8.250 nan 0.000 0.444 231 G N 1.428 110.309 108.800 0.135 0.000 3.086 231 G HA2 0.198 4.185 3.960 0.045 0.000 0.282 231 G HA3 0.198 4.185 3.960 0.045 0.000 0.282 231 G C -0.081 174.863 174.900 0.074 0.000 1.343 231 G CA -0.455 44.696 45.100 0.084 0.000 0.895 231 G HN 0.533 nan 8.290 nan 0.000 0.557 232 E N -0.454 119.761 120.200 0.026 0.000 2.204 232 E HA -0.105 4.272 4.350 0.045 0.000 0.194 232 E C 2.187 178.767 176.600 -0.033 0.000 0.989 232 E CA 1.960 58.348 56.400 -0.021 0.000 0.824 232 E CB 0.025 29.685 29.700 -0.066 0.000 0.756 232 E HN 0.568 nan 8.360 nan 0.000 0.477 233 T N -2.827 111.736 114.554 0.014 0.000 2.975 233 T HA 0.216 4.592 4.350 0.045 0.000 0.261 233 T C 0.554 175.311 174.700 0.094 0.000 0.984 233 T CA -0.379 61.747 62.100 0.043 0.000 0.911 233 T CB 0.713 69.625 68.868 0.074 0.000 1.127 233 T HN -0.123 nan 8.240 nan 0.000 0.514 234 K N 0.217 120.682 120.400 0.109 0.000 2.482 234 K HA 0.601 4.947 4.320 0.045 0.000 0.251 234 K C -2.260 174.456 176.600 0.194 0.000 0.936 234 K CA -1.091 55.276 56.287 0.133 0.000 0.791 234 K CB 2.005 34.563 32.500 0.097 0.000 1.213 234 K HN 0.137 nan 8.250 nan 0.000 0.428 235 F N 5.010 124.995 119.950 0.058 0.000 2.539 235 F HA 0.517 5.070 4.527 0.044 0.000 0.318 235 F C -1.433 174.401 175.800 0.055 0.000 1.135 235 F CA -0.629 57.403 58.000 0.053 0.000 0.915 235 F CB 1.588 40.614 39.000 0.044 0.000 1.176 235 F HN 0.428 nan 8.300 nan 0.000 0.440 236 M N 5.810 124.947 119.600 -0.771 0.000 2.190 236 M HA 0.657 5.164 4.480 0.045 0.000 0.312 236 M C -0.198 175.518 176.300 -0.974 0.000 0.990 236 M CA -0.425 54.521 55.300 -0.591 0.000 0.927 236 M CB 1.851 34.282 32.600 -0.282 0.000 1.571 236 M HN 0.834 nan 8.290 nan 0.000 0.427 237 G N 1.700 110.106 108.800 -0.655 0.000 2.815 237 G HA2 0.751 4.738 3.960 0.045 0.000 0.305 237 G HA3 0.751 4.738 3.960 0.045 0.000 0.305 237 G C -1.891 172.935 174.900 -0.123 0.000 1.277 237 G CA -0.509 44.361 45.100 -0.383 0.000 0.795 237 G HN 0.465 nan 8.290 nan 0.000 0.528 238 V N 0.003 119.919 119.914 0.002 0.000 2.656 238 V HA 0.624 4.771 4.120 0.045 0.000 0.307 238 V C 0.180 176.220 176.094 -0.089 0.000 1.051 238 V CA -0.649 61.636 62.300 -0.024 0.000 0.893 238 V CB 0.724 32.581 31.823 0.056 0.000 0.999 238 V HN 1.326 nan 8.190 nan 0.000 0.426 239 C N 3.009 122.161 119.300 -0.247 0.000 3.044 239 C HA 0.957 5.443 4.460 0.045 0.000 0.315 239 C C -0.854 173.793 174.990 -0.572 0.000 1.320 239 C CA -0.609 58.076 59.018 -0.554 0.000 1.582 239 C CB 1.698 28.816 27.740 -1.038 0.000 2.039 239 C HN 1.020 nan 8.230 nan 0.000 0.466 240 Q N 1.016 120.399 119.800 -0.695 0.000 2.295 240 Q HA 0.524 4.891 4.340 0.045 0.000 0.268 240 Q C -1.673 174.176 176.000 -0.251 0.000 1.010 240 Q CA -0.539 54.988 55.803 -0.460 0.000 0.856 240 Q CB 1.723 30.126 28.738 -0.558 0.000 1.349 240 Q HN 0.913 nan 8.270 nan 0.000 0.412 241 L N 4.894 126.015 121.223 -0.169 0.000 2.461 241 L HA 0.296 4.662 4.340 0.045 0.000 0.272 241 L C -1.778 175.130 176.870 0.062 0.000 1.197 241 L CA -1.432 53.348 54.840 -0.100 0.000 0.836 241 L CB 0.242 41.944 42.059 -0.595 0.000 1.105 241 L HN 0.554 nan 8.230 nan 0.000 0.477 242 P HA -0.017 nan 4.420 nan 0.000 0.268 242 P C -0.766 176.689 177.300 0.258 0.000 1.205 242 P CA -0.192 63.002 63.100 0.157 0.000 0.771 242 P CB 1.059 32.828 31.700 0.114 0.000 0.858 243 S N 2.218 118.030 115.700 0.187 0.000 2.410 243 S HA 0.161 4.657 4.470 0.045 0.000 0.304 243 S C 0.993 175.640 174.600 0.077 0.000 1.095 243 S CA -0.546 57.731 58.200 0.129 0.000 1.089 243 S CB 0.098 63.331 63.200 0.054 0.000 0.968 243 S HN 0.218 nan 8.310 nan 0.000 0.480 244 K N 4.321 124.763 120.400 0.070 0.000 1.989 244 K HA -0.284 4.063 4.320 0.045 0.000 0.230 244 K C 1.258 177.878 176.600 0.032 0.000 0.983 244 K CA 2.941 59.256 56.287 0.047 0.000 1.003 244 K CB -0.323 32.190 32.500 0.022 0.000 0.756 244 K HN 0.838 nan 8.250 nan 0.000 0.465 245 N N -4.170 114.539 118.700 0.016 0.000 2.370 245 N HA 0.012 4.779 4.740 0.045 0.000 0.313 245 N C 0.575 176.090 175.510 0.008 0.000 0.694 245 N CA 0.517 53.577 53.050 0.016 0.000 0.849 245 N CB -0.132 38.364 38.487 0.015 0.000 2.143 245 N HN 0.163 nan 8.380 nan 0.000 1.284 246 D N -0.440 119.958 120.400 -0.002 0.000 2.473 246 D HA 0.220 4.886 4.640 0.045 0.000 0.230 246 D C -0.306 175.982 176.300 -0.020 0.000 1.097 246 D CA 0.060 54.056 54.000 -0.007 0.000 0.861 246 D CB 0.498 41.295 40.800 -0.005 0.000 1.114 246 D HN 0.283 nan 8.370 nan 0.000 0.500 247 E N 0.920 121.099 120.200 -0.034 0.000 2.494 247 E HA -0.043 4.334 4.350 0.045 0.000 0.262 247 E C 0.166 176.719 176.600 -0.078 0.000 1.294 247 E CA 0.213 56.575 56.400 -0.064 0.000 1.062 247 E CB 0.291 29.933 29.700 -0.096 0.000 0.982 247 E HN 0.019 nan 8.360 nan 0.000 0.495 248 K N 1.467 121.800 120.400 -0.110 0.000 2.339 248 K HA 0.004 4.350 4.320 0.045 0.000 0.286 248 K C -0.441 176.060 176.600 -0.165 0.000 1.050 248 K CA -0.038 56.185 56.287 -0.106 0.000 0.956 248 K CB 0.383 32.824 32.500 -0.098 0.000 0.990 248 K HN 0.328 nan 8.250 nan 0.000 0.475 249 E N 2.411 122.561 120.200 -0.083 0.000 2.459 249 E HA -0.133 4.243 4.350 0.045 0.000 0.264 249 E C -0.654 175.899 176.600 -0.077 0.000 1.055 249 E CA 0.561 56.929 56.400 -0.054 0.000 0.957 249 E CB 0.304 30.024 29.700 0.034 0.000 0.952 249 E HN 0.377 nan 8.360 nan 0.000 0.448 250 Y N 1.098 121.383 120.300 -0.024 0.000 2.300 250 Y HA 0.179 4.755 4.550 0.045 0.000 0.328 250 Y C -1.813 174.066 175.900 -0.036 0.000 1.270 250 Y CA -2.204 55.879 58.100 -0.029 0.000 1.352 250 Y CB 0.285 38.717 38.460 -0.048 0.000 1.286 250 Y HN 0.373 nan 8.280 nan 0.000 0.536 251 P HA 0.071 nan 4.420 nan 0.000 0.271 251 P C -1.176 176.168 177.300 0.073 0.000 1.216 251 P CA -0.019 63.169 63.100 0.147 0.000 0.776 251 P CB 0.377 32.154 31.700 0.129 0.000 0.881 252 H N 1.997 121.033 119.070 -0.057 0.000 2.790 252 H HA 0.300 4.883 4.556 0.044 0.000 0.358 252 H C 0.672 175.969 175.328 -0.052 0.000 1.103 252 H CA 0.661 56.594 56.048 -0.191 0.000 1.426 252 H CB 0.417 29.805 29.762 -0.623 0.000 1.424 252 H HN 0.162 nan 8.280 nan 0.000 0.599 253 R N 2.097 122.588 120.500 -0.015 0.000 2.807 253 R HA 0.428 4.795 4.340 0.045 0.000 0.276 253 R C -0.214 175.992 176.300 -0.156 0.000 0.979 253 R CA -1.111 54.963 56.100 -0.043 0.000 0.928 253 R CB 1.627 31.861 30.300 -0.110 0.000 1.191 253 R HN 0.525 nan 8.270 nan 0.000 0.471 254 R N 1.442 121.758 120.500 -0.307 0.000 2.340 254 R HA 0.396 4.763 4.340 0.045 0.000 0.300 254 R C -0.076 176.101 176.300 -0.205 0.000 1.069 254 R CA -0.308 55.548 56.100 -0.406 0.000 0.984 254 R CB 0.554 30.515 30.300 -0.566 0.000 1.003 254 R HN 0.615 nan 8.270 nan 0.000 0.459 255 I N 2.519 123.010 120.570 -0.131 0.000 2.533 255 I HA 0.251 4.448 4.170 0.045 0.000 0.290 255 I C -1.224 174.930 176.117 0.061 0.000 1.056 255 I CA -0.584 60.714 61.300 -0.003 0.000 1.057 255 I CB 2.071 40.120 38.000 0.081 0.000 1.240 255 I HN 0.419 nan 8.210 nan 0.000 0.423 256 D N 8.606 129.070 120.400 0.107 0.000 2.362 256 D HA 0.549 5.216 4.640 0.045 0.000 0.247 256 D C -0.700 175.791 176.300 0.319 0.000 1.050 256 D CA -0.009 54.108 54.000 0.195 0.000 0.839 256 D CB 2.747 43.675 40.800 0.212 0.000 1.283 256 D HN 0.349 nan 8.370 nan 0.000 0.477 257 I N 1.666 122.447 120.570 0.351 0.000 2.466 257 I HA 0.340 4.536 4.170 0.045 0.000 0.289 257 I C -0.110 176.136 176.117 0.214 0.000 1.026 257 I CA -0.706 60.773 61.300 0.299 0.000 1.078 257 I CB 1.892 40.043 38.000 0.251 0.000 1.249 257 I HN -0.043 nan 8.210 nan 0.000 0.429 258 R N 5.285 125.853 120.500 0.114 0.000 2.393 258 R HA 0.541 4.908 4.340 0.045 0.000 0.315 258 R C -1.219 175.122 176.300 0.069 0.000 0.952 258 R CA -1.017 55.080 56.100 -0.006 0.000 0.842 258 R CB 2.640 32.734 30.300 -0.343 0.000 1.163 258 R HN 0.389 nan 8.270 nan 0.000 0.450 259 L N 5.974 127.274 121.223 0.127 0.000 2.264 259 L HA 0.506 4.873 4.340 0.045 0.000 0.289 259 L C -0.448 176.622 176.870 0.333 0.000 1.044 259 L CA -0.173 54.792 54.840 0.208 0.000 0.807 259 L CB 0.704 42.850 42.059 0.145 0.000 1.192 259 L HN 0.625 nan 8.230 nan 0.000 0.425 260 I N 2.495 123.298 120.570 0.388 0.000 2.892 260 I HA 0.728 4.925 4.170 0.045 0.000 0.306 260 I C -2.558 173.692 176.117 0.222 0.000 1.078 260 I CA -2.801 58.747 61.300 0.415 0.000 1.032 260 I CB 1.936 40.137 38.000 0.335 0.000 1.229 260 I HN 0.380 nan 8.210 nan 0.000 0.435 261 P HA 0.094 nan 4.420 nan 0.000 0.265 261 P C -0.062 177.121 177.300 -0.195 0.000 1.193 261 P CA -0.070 62.610 63.100 -0.700 0.000 0.765 261 P CB 0.793 32.081 31.700 -0.688 0.000 0.823 262 K N 3.438 123.744 120.400 -0.157 0.000 2.063 262 K HA -0.190 4.156 4.320 0.045 0.000 0.208 262 K C 1.145 177.759 176.600 0.023 0.000 1.048 262 K CA 1.909 58.183 56.287 -0.020 0.000 0.928 262 K CB -0.394 32.088 32.500 -0.031 0.000 0.713 262 K HN 0.502 nan 8.250 nan 0.000 0.442 263 D N -0.355 120.037 120.400 -0.013 0.000 2.352 263 D HA -0.118 4.549 4.640 0.045 0.000 0.232 263 D C 0.392 176.749 176.300 0.095 0.000 1.055 263 D CA 0.566 54.594 54.000 0.047 0.000 0.891 263 D CB 0.105 40.912 40.800 0.011 0.000 0.897 263 D HN 0.394 nan 8.370 nan 0.000 0.529 264 Q N -0.978 118.880 119.800 0.098 0.000 2.135 264 Q HA 0.064 4.431 4.340 0.045 0.000 0.231 264 Q C 0.414 176.517 176.000 0.172 0.000 0.817 264 Q CA -0.501 55.391 55.803 0.147 0.000 1.073 264 Q CB 0.333 29.158 28.738 0.145 0.000 1.176 264 Q HN 0.179 nan 8.270 nan 0.000 0.478 265 Y N 0.179 120.486 120.300 0.012 0.000 2.097 265 Y HA -0.339 4.237 4.550 0.045 0.000 0.282 265 Y C 1.271 177.097 175.900 -0.123 0.000 1.152 265 Y CA 1.989 60.026 58.100 -0.106 0.000 1.136 265 Y CB -0.087 38.197 38.460 -0.293 0.000 0.975 265 Y HN 0.161 nan 8.280 nan 0.000 0.498 266 Y N -1.511 118.814 120.300 0.042 0.000 2.274 266 Y HA -0.215 4.362 4.550 0.046 0.000 0.290 266 Y C 2.852 178.765 175.900 0.020 0.000 1.145 266 Y CA 1.349 59.438 58.100 -0.019 0.000 1.203 266 Y CB -1.085 37.461 38.460 0.144 0.000 0.984 266 Y HN 0.215 nan 8.280 nan 0.000 0.533 267 C N -0.537 118.872 119.300 0.183 0.000 2.446 267 C HA -0.068 4.419 4.460 0.045 0.000 0.277 267 C C 3.036 178.087 174.990 0.102 0.000 1.275 267 C CA 1.284 60.392 59.018 0.150 0.000 1.727 267 C CB -1.431 26.387 27.740 0.130 0.000 2.010 267 C HN 0.754 nan 8.230 nan 0.000 0.486 268 G N 0.397 109.217 108.800 0.032 0.000 2.418 268 G HA2 -0.154 3.832 3.960 0.045 0.000 0.217 268 G HA3 -0.154 3.832 3.960 0.045 0.000 0.217 268 G C 1.628 176.546 174.900 0.031 0.000 1.158 268 G CA 1.427 46.538 45.100 0.018 0.000 0.771 268 G HN 0.405 nan 8.290 nan 0.000 0.545 269 V N 0.715 120.528 119.914 -0.168 0.000 2.358 269 V HA -0.102 4.045 4.120 0.045 0.000 0.246 269 V C 2.621 178.751 176.094 0.060 0.000 1.047 269 V CA 1.469 63.689 62.300 -0.134 0.000 1.035 269 V CB -0.563 31.039 31.823 -0.369 0.000 0.658 269 V HN 0.338 nan 8.190 nan 0.000 0.452 270 L N -0.055 121.244 121.223 0.126 0.000 1.955 270 L HA -0.218 4.148 4.340 0.045 0.000 0.213 270 L C 2.406 179.394 176.870 0.197 0.000 1.072 270 L CA 2.437 57.396 54.840 0.199 0.000 0.755 270 L CB -1.073 41.144 42.059 0.263 0.000 0.888 270 L HN 0.451 nan 8.230 nan 0.000 0.432 271 Y N -0.740 119.634 120.300 0.124 0.000 2.069 271 Y HA -0.347 4.229 4.550 0.043 0.000 0.278 271 Y C 2.258 178.288 175.900 0.216 0.000 1.175 271 Y CA 2.205 60.387 58.100 0.136 0.000 1.134 271 Y CB -0.857 37.632 38.460 0.047 0.000 0.965 271 Y HN 0.260 nan 8.280 nan 0.000 0.498 272 F N 0.389 120.170 119.950 -0.280 0.000 2.699 272 F HA -0.037 4.516 4.527 0.043 0.000 0.298 272 F C 2.124 177.805 175.800 -0.199 0.000 1.154 272 F CA 1.450 59.252 58.000 -0.330 0.000 1.457 272 F CB -0.583 38.382 39.000 -0.059 0.000 1.106 272 F HN 0.075 nan 8.300 nan 0.000 0.585 273 T N -0.859 113.659 114.554 -0.059 0.000 3.031 273 T HA 0.313 4.689 4.350 0.045 0.000 0.254 273 T C 1.305 175.910 174.700 -0.158 0.000 1.060 273 T CA 0.738 62.774 62.100 -0.106 0.000 1.135 273 T CB -0.559 68.277 68.868 -0.053 0.000 0.896 273 T HN 0.449 nan 8.240 nan 0.000 0.472 274 G N 1.787 110.508 108.800 -0.131 0.000 2.552 274 G HA2 -0.274 3.713 3.960 0.045 0.000 0.265 274 G HA3 -0.274 3.713 3.960 0.045 0.000 0.265 274 G C 0.370 175.173 174.900 -0.161 0.000 1.234 274 G CA -0.028 45.026 45.100 -0.077 0.000 0.944 274 G HN 1.006 nan 8.290 nan 0.000 0.568 275 S N 0.620 116.290 115.700 -0.050 0.000 2.617 275 S HA 0.362 4.859 4.470 0.045 0.000 0.259 275 S C 1.686 176.358 174.600 0.119 0.000 1.301 275 S CA 0.914 59.129 58.200 0.025 0.000 0.984 275 S CB 0.950 64.173 63.200 0.037 0.000 0.954 275 S HN 1.239 nan 8.310 nan 0.000 0.572 276 D N 0.792 121.230 120.400 0.062 0.000 2.092 276 D HA -0.200 4.467 4.640 0.045 0.000 0.193 276 D C 1.939 178.315 176.300 0.127 0.000 0.994 276 D CA 1.129 55.181 54.000 0.086 0.000 0.828 276 D CB -0.363 40.478 40.800 0.069 0.000 0.963 276 D HN 0.452 nan 8.370 nan 0.000 0.450 277 I N 0.652 121.291 120.570 0.115 0.000 2.286 277 I HA -0.193 4.003 4.170 0.045 0.000 0.248 277 I C 2.546 178.750 176.117 0.144 0.000 1.115 277 I CA 0.618 61.980 61.300 0.103 0.000 1.392 277 I CB -1.298 36.748 38.000 0.077 0.000 1.065 277 I HN -0.015 nan 8.210 nan 0.000 0.418 278 F N 2.740 122.723 119.950 0.055 0.000 2.095 278 F HA -0.278 4.277 4.527 0.046 0.000 0.298 278 F C 2.332 178.202 175.800 0.117 0.000 1.104 278 F CA 1.838 59.893 58.000 0.092 0.000 1.232 278 F CB -0.382 38.659 39.000 0.069 0.000 0.987 278 F HN 0.119 nan 8.300 nan 0.000 0.475 279 N N 0.890 119.751 118.700 0.268 0.000 2.069 279 N HA -0.189 4.578 4.740 0.045 0.000 0.191 279 N C 1.796 177.329 175.510 0.038 0.000 1.031 279 N CA 1.612 54.764 53.050 0.169 0.000 0.852 279 N CB -0.493 38.143 38.487 0.248 0.000 1.018 279 N HN 0.383 nan 8.380 nan 0.000 0.423 280 K N 0.589 121.023 120.400 0.057 0.000 2.032 280 K HA -0.054 4.293 4.320 0.045 0.000 0.209 280 K C 1.666 178.250 176.600 -0.028 0.000 1.048 280 K CA 1.013 57.317 56.287 0.029 0.000 0.927 280 K CB -0.051 32.478 32.500 0.048 0.000 0.712 280 K HN 0.181 nan 8.250 nan 0.000 0.441 281 N N 0.943 119.616 118.700 -0.045 0.000 2.025 281 N HA -0.208 4.558 4.740 0.045 0.000 0.194 281 N C 1.781 177.178 175.510 -0.188 0.000 1.044 281 N CA 1.459 54.479 53.050 -0.049 0.000 0.851 281 N CB -0.284 38.223 38.487 0.032 0.000 1.036 281 N HN 0.194 nan 8.380 nan 0.000 0.422 282 M N 1.090 120.474 119.600 -0.359 0.000 2.106 282 M HA -0.170 4.336 4.480 0.045 0.000 0.259 282 M C 1.990 178.060 176.300 -0.383 0.000 1.068 282 M CA 1.580 56.525 55.300 -0.592 0.000 1.100 282 M CB 0.058 32.329 32.600 -0.547 0.000 1.351 282 M HN 0.049 nan 8.290 nan 0.000 0.404 283 R N -0.077 120.299 120.500 -0.206 0.000 2.075 283 R HA -0.072 4.294 4.340 0.045 0.000 0.232 283 R C 2.323 178.546 176.300 -0.128 0.000 1.126 283 R CA 1.440 57.461 56.100 -0.131 0.000 0.963 283 R CB -0.634 29.634 30.300 -0.054 0.000 0.858 283 R HN 0.514 nan 8.270 nan 0.000 0.435 284 A N 0.517 123.271 122.820 -0.110 0.000 1.898 284 A HA -0.218 4.129 4.320 0.045 0.000 0.216 284 A C 1.943 179.459 177.584 -0.112 0.000 1.181 284 A CA 1.704 53.692 52.037 -0.082 0.000 0.620 284 A CB -0.643 18.331 19.000 -0.043 0.000 0.819 284 A HN 0.386 nan 8.150 nan 0.000 0.442 285 H N 0.102 118.989 119.070 -0.304 0.000 2.357 285 H HA 0.067 4.648 4.556 0.041 0.000 0.301 285 H C 2.145 177.257 175.328 -0.360 0.000 1.082 285 H CA 1.788 57.595 56.048 -0.403 0.000 1.342 285 H CB -0.326 28.939 29.762 -0.829 0.000 1.389 285 H HN 0.367 nan 8.280 nan 0.000 0.511 286 A N 0.595 123.176 122.820 -0.399 0.000 1.986 286 A HA -0.142 4.205 4.320 0.045 0.000 0.220 286 A C 2.492 179.986 177.584 -0.151 0.000 1.171 286 A CA 1.659 53.515 52.037 -0.301 0.000 0.640 286 A CB -0.908 17.974 19.000 -0.195 0.000 0.811 286 A HN 0.509 nan 8.150 nan 0.000 0.451 287 L N -1.046 120.092 121.223 -0.142 0.000 2.217 287 L HA -0.140 4.226 4.340 0.045 0.000 0.211 287 L C 2.449 179.258 176.870 -0.102 0.000 1.107 287 L CA 1.176 55.964 54.840 -0.087 0.000 0.783 287 L CB -0.453 41.562 42.059 -0.073 0.000 0.919 287 L HN 0.473 nan 8.230 nan 0.000 0.442 288 E N -0.037 120.063 120.200 -0.167 0.000 2.204 288 E HA -0.148 4.229 4.350 0.045 0.000 0.194 288 E C 1.502 178.019 176.600 -0.139 0.000 0.989 288 E CA 0.637 56.947 56.400 -0.150 0.000 0.824 288 E CB 0.198 29.791 29.700 -0.179 0.000 0.756 288 E HN 0.255 nan 8.360 nan 0.000 0.477 289 K N -0.526 119.771 120.400 -0.172 0.000 2.404 289 K HA 0.087 4.434 4.320 0.045 0.000 0.194 289 K C 0.911 177.599 176.600 0.147 0.000 1.023 289 K CA 0.636 56.903 56.287 -0.033 0.000 1.094 289 K CB 1.214 33.651 32.500 -0.105 0.000 0.841 289 K HN 0.256 nan 8.250 nan 0.000 0.523 290 G N 1.195 110.024 108.800 0.049 0.000 2.141 290 G HA2 -0.236 3.751 3.960 0.045 0.000 0.231 290 G HA3 -0.236 3.751 3.960 0.045 0.000 0.231 290 G C -0.155 174.618 174.900 -0.211 0.000 0.984 290 G CA -0.302 44.755 45.100 -0.073 0.000 0.660 290 G HN 0.176 nan 8.290 nan 0.000 0.525 291 F N -0.197 119.679 119.950 -0.124 0.000 2.575 291 F HA 0.817 5.360 4.527 0.027 0.000 0.330 291 F C 0.551 176.276 175.800 -0.125 0.000 1.056 291 F CA -0.456 57.469 58.000 -0.126 0.000 0.964 291 F CB 2.373 41.290 39.000 -0.139 0.000 1.258 291 F HN 0.003 nan 8.300 nan 0.000 0.484 292 T N 3.048 117.645 114.554 0.072 0.000 2.890 292 T HA 0.676 5.053 4.350 0.045 0.000 0.295 292 T C -1.021 173.686 174.700 0.010 0.000 0.993 292 T CA -0.310 61.795 62.100 0.008 0.000 0.979 292 T CB 0.056 68.909 68.868 -0.024 0.000 0.967 292 T HN 0.427 nan 8.240 nan 0.000 0.441 293 I N 5.987 126.551 120.570 -0.009 0.000 2.493 293 I HA 0.546 4.742 4.170 0.045 0.000 0.298 293 I C 0.065 176.168 176.117 -0.024 0.000 0.998 293 I CA -0.957 60.335 61.300 -0.013 0.000 1.137 293 I CB 1.853 39.836 38.000 -0.029 0.000 1.310 293 I HN 0.709 nan 8.210 nan 0.000 0.445 294 N N 4.311 122.991 118.700 -0.034 0.000 3.229 294 N HA 0.178 4.945 4.740 0.045 0.000 0.315 294 N C 0.184 175.589 175.510 -0.175 0.000 1.520 294 N CA -0.727 52.263 53.050 -0.100 0.000 0.769 294 N CB 0.457 38.897 38.487 -0.079 0.000 1.766 294 N HN 0.546 nan 8.380 nan 0.000 0.618 295 E N -0.822 119.107 120.200 -0.452 0.000 2.478 295 E HA -0.106 4.270 4.350 0.045 0.000 0.198 295 E C 0.209 176.531 176.600 -0.464 0.000 1.046 295 E CA 1.147 57.178 56.400 -0.614 0.000 0.870 295 E CB -0.319 28.611 29.700 -1.283 0.000 0.818 295 E HN 0.605 nan 8.360 nan 0.000 0.527 296 Y N 1.345 121.600 120.300 -0.077 0.000 2.581 296 Y HA 0.149 4.726 4.550 0.044 0.000 0.271 296 Y C 1.405 177.301 175.900 -0.006 0.000 1.100 296 Y CA 0.653 58.732 58.100 -0.034 0.000 1.281 296 Y CB 0.657 39.091 38.460 -0.044 0.000 1.237 296 Y HN 0.104 nan 8.280 nan 0.000 0.514 297 T N -2.112 112.522 114.554 0.134 0.000 2.787 297 T HA 0.580 4.957 4.350 0.045 0.000 0.297 297 T C -1.330 173.393 174.700 0.038 0.000 1.221 297 T CA -0.749 61.400 62.100 0.081 0.000 1.006 297 T CB 1.817 70.722 68.868 0.061 0.000 1.328 297 T HN 0.035 nan 8.240 nan 0.000 0.509 298 I N 0.718 121.294 120.570 0.009 0.000 2.447 298 I HA 0.657 4.854 4.170 0.045 0.000 0.287 298 I C -0.985 175.114 176.117 -0.029 0.000 1.023 298 I CA -0.909 60.384 61.300 -0.012 0.000 1.083 298 I CB 1.133 39.091 38.000 -0.069 0.000 1.245 298 I HN 0.698 nan 8.210 nan 0.000 0.434 299 R N 7.894 128.390 120.500 -0.006 0.000 2.686 299 R HA 0.577 4.944 4.340 0.045 0.000 0.286 299 R C -2.780 173.423 176.300 -0.161 0.000 0.969 299 R CA -1.862 54.195 56.100 -0.071 0.000 0.898 299 R CB 1.849 32.112 30.300 -0.062 0.000 1.183 299 R HN 0.371 nan 8.270 nan 0.000 0.456 300 P HA 0.164 nan 4.420 nan 0.000 0.278 300 P C -0.665 176.446 177.300 -0.314 0.000 1.238 300 P CA -0.304 62.458 63.100 -0.564 0.000 0.794 300 P CB 1.053 32.413 31.700 -0.567 0.000 0.955 301 L N 1.935 122.980 121.223 -0.297 0.000 2.292 301 L HA 0.434 4.801 4.340 0.045 0.000 0.284 301 L C 1.489 178.267 176.870 -0.154 0.000 1.065 301 L CA -0.486 54.249 54.840 -0.174 0.000 0.806 301 L CB 1.027 43.006 42.059 -0.133 0.000 1.175 301 L HN 0.479 nan 8.230 nan 0.000 0.431 302 G N 1.344 110.077 108.800 -0.112 0.000 2.651 302 G HA2 0.338 4.325 3.960 0.045 0.000 0.260 302 G HA3 0.338 4.325 3.960 0.045 0.000 0.260 302 G C 1.113 175.968 174.900 -0.075 0.000 1.216 302 G CA 0.068 45.114 45.100 -0.090 0.000 0.913 302 G HN 0.647 nan 8.290 nan 0.000 0.535 303 V N -0.540 119.337 119.914 -0.062 0.000 2.392 303 V HA -0.131 4.015 4.120 0.045 0.000 0.249 303 V C 2.706 178.775 176.094 -0.043 0.000 1.059 303 V CA 3.394 65.665 62.300 -0.049 0.000 1.051 303 V CB -0.924 30.875 31.823 -0.040 0.000 0.658 303 V HN 0.796 nan 8.190 nan 0.000 0.455 304 T N -1.695 112.834 114.554 -0.041 0.000 2.770 304 T HA 0.317 4.694 4.350 0.045 0.000 0.258 304 T C 1.478 176.155 174.700 -0.038 0.000 1.039 304 T CA 2.630 64.708 62.100 -0.035 0.000 1.143 304 T CB 0.113 68.963 68.868 -0.032 0.000 0.866 304 T HN 1.521 nan 8.240 nan 0.000 0.428 305 G N -0.163 108.610 108.800 -0.045 0.000 3.859 305 G HA2 0.053 4.040 3.960 0.045 0.000 0.220 305 G HA3 0.053 4.040 3.960 0.045 0.000 0.220 305 G C -0.070 174.801 174.900 -0.049 0.000 0.892 305 G CA 0.029 45.101 45.100 -0.047 0.000 0.858 305 G HN 0.547 nan 8.290 nan 0.000 0.625 306 V N 2.327 122.213 119.914 -0.047 0.000 2.655 306 V HA 0.510 4.657 4.120 0.045 0.000 0.300 306 V C 1.134 177.193 176.094 -0.059 0.000 1.044 306 V CA 0.227 62.499 62.300 -0.045 0.000 1.095 306 V CB 1.075 32.874 31.823 -0.040 0.000 0.952 306 V HN 0.813 nan 8.190 nan 0.000 0.485 307 A N 4.533 127.320 122.820 -0.055 0.000 2.409 307 A HA 0.632 4.979 4.320 0.045 0.000 0.262 307 A C 0.904 178.448 177.584 -0.067 0.000 1.113 307 A CA 0.273 52.270 52.037 -0.067 0.000 0.790 307 A CB 0.173 19.142 19.000 -0.052 0.000 1.046 307 A HN 1.099 nan 8.150 nan 0.000 0.496 308 G N 0.972 109.718 108.800 -0.090 0.000 2.525 308 G HA2 0.408 4.395 3.960 0.045 0.000 0.276 308 G HA3 0.408 4.395 3.960 0.045 0.000 0.276 308 G C -0.039 174.824 174.900 -0.062 0.000 1.388 308 G CA -0.487 44.566 45.100 -0.080 0.000 1.050 308 G HN 0.728 nan 8.290 nan 0.000 0.520 309 E N 0.272 120.441 120.200 -0.051 0.000 2.374 309 E HA 0.209 4.586 4.350 0.045 0.000 0.260 309 E C -2.152 174.426 176.600 -0.036 0.000 1.101 309 E CA -1.544 54.835 56.400 -0.035 0.000 0.907 309 E CB 0.538 30.224 29.700 -0.024 0.000 1.014 309 E HN 0.067 nan 8.360 nan 0.000 0.427 310 P HA 0.014 nan 4.420 nan 0.000 0.263 310 P C -0.403 176.889 177.300 -0.012 0.000 1.195 310 P CA 0.403 63.494 63.100 -0.015 0.000 0.762 310 P CB 0.282 31.984 31.700 0.003 0.000 0.799 311 L N 6.111 127.308 121.223 -0.044 0.000 2.418 311 L HA 0.369 4.736 4.340 0.045 0.000 0.265 311 L C -1.486 175.416 176.870 0.054 0.000 1.143 311 L CA -2.042 52.779 54.840 -0.031 0.000 0.809 311 L CB -0.001 41.920 42.059 -0.230 0.000 1.124 311 L HN 0.281 nan 8.230 nan 0.000 0.456 312 P HA 0.128 nan 4.420 nan 0.000 0.271 312 P C -1.075 176.370 177.300 0.241 0.000 1.216 312 P CA -0.072 63.128 63.100 0.166 0.000 0.776 312 P CB 1.396 33.186 31.700 0.151 0.000 0.881 313 V N 2.954 122.989 119.914 0.203 0.000 2.655 313 V HA 0.199 4.345 4.120 0.045 0.000 0.301 313 V C 0.002 176.193 176.094 0.163 0.000 1.082 313 V CA -0.220 62.209 62.300 0.215 0.000 0.899 313 V CB 2.020 33.995 31.823 0.253 0.000 1.014 313 V HN 0.567 nan 8.190 nan 0.000 0.429 314 D N 2.505 122.888 120.400 -0.027 0.000 2.563 314 D HA 0.259 4.926 4.640 0.045 0.000 0.237 314 D C 0.185 175.892 176.300 -0.988 0.000 1.282 314 D CA 0.497 54.364 54.000 -0.221 0.000 0.816 314 D CB 1.478 42.239 40.800 -0.065 0.000 1.066 314 D HN 0.702 nan 8.370 nan 0.000 0.501 315 S N -1.386 113.701 115.700 -1.022 0.000 2.611 315 S HA 0.199 4.696 4.470 0.045 0.000 0.270 315 S C 0.502 174.971 174.600 -0.219 0.000 1.131 315 S CA -0.718 56.911 58.200 -0.950 0.000 0.826 315 S CB 1.868 64.811 63.200 -0.428 0.000 1.095 315 S HN -0.149 nan 8.310 nan 0.000 0.461 316 E N 0.982 121.256 120.200 0.122 0.000 2.072 316 E HA -0.103 4.274 4.350 0.045 0.000 0.191 316 E C 1.679 178.573 176.600 0.490 0.000 0.985 316 E CA 1.080 57.729 56.400 0.414 0.000 0.801 316 E CB -0.166 29.865 29.700 0.551 0.000 0.750 316 E HN 0.667 nan 8.360 nan 0.000 0.452 317 K N 0.948 121.461 120.400 0.189 0.000 2.113 317 K HA -0.247 4.100 4.320 0.045 0.000 0.208 317 K C 1.465 178.174 176.600 0.181 0.000 1.047 317 K CA 1.771 58.086 56.287 0.045 0.000 0.928 317 K CB 0.032 32.236 32.500 -0.493 0.000 0.716 317 K HN 0.010 nan 8.250 nan 0.000 0.446 318 D N 0.581 121.031 120.400 0.083 0.000 2.133 318 D HA -0.179 4.487 4.640 0.045 0.000 0.195 318 D C 1.783 178.207 176.300 0.207 0.000 0.997 318 D CA 1.260 55.288 54.000 0.047 0.000 0.840 318 D CB -0.117 40.718 40.800 0.058 0.000 0.947 318 D HN 0.321 nan 8.370 nan 0.000 0.452 319 I N -0.232 120.548 120.570 0.350 0.000 2.226 319 I HA -0.248 3.948 4.170 0.045 0.000 0.245 319 I C 2.007 178.271 176.117 0.244 0.000 1.100 319 I CA 0.699 62.195 61.300 0.326 0.000 1.374 319 I CB -0.285 37.844 38.000 0.215 0.000 1.057 319 I HN -0.093 nan 8.210 nan 0.000 0.413 320 F N 1.284 121.377 119.950 0.239 0.000 2.171 320 F HA -0.215 4.336 4.527 0.040 0.000 0.300 320 F C 2.251 178.147 175.800 0.160 0.000 1.090 320 F CA 1.360 59.526 58.000 0.277 0.000 1.293 320 F CB -0.709 38.523 39.000 0.386 0.000 1.013 320 F HN 0.095 nan 8.300 nan 0.000 0.486 321 D N -0.762 119.787 120.400 0.249 0.000 2.104 321 D HA -0.215 4.451 4.640 0.045 0.000 0.194 321 D C 2.182 178.451 176.300 -0.052 0.000 0.994 321 D CA 1.509 55.535 54.000 0.045 0.000 0.830 321 D CB -0.788 39.944 40.800 -0.114 0.000 0.959 321 D HN 0.240 nan 8.370 nan 0.000 0.452 322 Y N 0.956 121.183 120.300 -0.121 0.000 2.193 322 Y HA -0.129 4.444 4.550 0.038 0.000 0.285 322 Y C 2.212 177.701 175.900 -0.685 0.000 1.166 322 Y CA 0.881 58.730 58.100 -0.417 0.000 1.181 322 Y CB -0.505 37.600 38.460 -0.592 0.000 0.976 322 Y HN 0.128 nan 8.280 nan 0.000 0.520 323 I N -2.235 118.151 120.570 -0.306 0.000 3.904 323 I HA 0.177 4.373 4.170 0.045 0.000 0.333 323 I C -0.012 176.093 176.117 -0.020 0.000 1.361 323 I CA 0.019 61.132 61.300 -0.311 0.000 1.116 323 I CB -0.482 37.299 38.000 -0.364 0.000 1.028 323 I HN 0.078 nan 8.210 nan 0.000 0.398 324 Q N 0.132 119.981 119.800 0.082 0.000 2.453 324 Q HA -0.199 4.168 4.340 0.045 0.000 0.294 324 Q C -0.903 175.332 176.000 0.392 0.000 1.295 324 Q CA 0.675 56.595 55.803 0.195 0.000 0.853 324 Q CB -1.426 27.403 28.738 0.151 0.000 1.193 324 Q HN 0.712 nan 8.270 nan 0.000 0.461 325 W N 1.138 122.555 121.300 0.195 0.000 2.570 325 W HA 0.448 5.129 4.660 0.036 0.000 0.337 325 W C 0.327 177.002 176.519 0.261 0.000 1.067 325 W CA -1.451 56.016 57.345 0.203 0.000 1.229 325 W CB 1.055 30.628 29.460 0.187 0.000 1.355 325 W HN -0.081 nan 8.180 nan 0.000 0.555 326 K N 3.380 123.924 120.400 0.241 0.000 2.379 326 K HA -0.005 4.342 4.320 0.045 0.000 0.284 326 K C -0.362 176.301 176.600 0.105 0.000 1.044 326 K CA -0.423 55.937 56.287 0.123 0.000 0.974 326 K CB 0.258 32.747 32.500 -0.018 0.000 0.962 326 K HN 0.418 nan 8.250 nan 0.000 0.474 327 Y N 3.965 124.192 120.300 -0.121 0.000 2.811 327 Y HA -0.082 4.492 4.550 0.041 0.000 0.334 327 Y C -0.451 175.151 175.900 -0.497 0.000 1.247 327 Y CA 0.722 58.456 58.100 -0.609 0.000 1.526 327 Y CB 0.487 38.660 38.460 -0.478 0.000 1.284 327 Y HN 0.514 nan 8.280 nan 0.000 0.586 328 R N 4.727 124.339 120.500 -1.481 0.000 2.513 328 R HA 0.228 4.595 4.340 0.045 0.000 0.301 328 R C -0.682 174.975 176.300 -1.071 0.000 0.968 328 R CA -1.031 54.544 56.100 -0.874 0.000 0.872 328 R CB 1.385 31.496 30.300 -0.315 0.000 1.177 328 R HN 0.623 nan 8.270 nan 0.000 0.444 329 E N 2.923 122.712 120.200 -0.686 0.000 2.404 329 E HA 0.006 4.383 4.350 0.045 0.000 0.261 329 E C -1.620 174.783 176.600 -0.328 0.000 1.074 329 E CA -1.760 54.385 56.400 -0.424 0.000 0.917 329 E CB 0.627 30.209 29.700 -0.196 0.000 0.965 329 E HN 0.311 nan 8.360 nan 0.000 0.433 330 P HA -0.258 nan 4.420 nan 0.000 0.218 330 P C 1.008 178.173 177.300 -0.224 0.000 1.154 330 P CA 2.333 65.298 63.100 -0.224 0.000 0.872 330 P CB 0.089 31.701 31.700 -0.146 0.000 0.790 331 K N -1.318 118.971 120.400 -0.186 0.000 2.519 331 K HA -0.096 4.251 4.320 0.045 0.000 0.196 331 K C 0.521 177.028 176.600 -0.155 0.000 1.041 331 K CA 1.379 57.570 56.287 -0.159 0.000 0.954 331 K CB -0.430 31.989 32.500 -0.135 0.000 0.774 331 K HN 0.139 nan 8.250 nan 0.000 0.480 332 D N 0.991 121.277 120.400 -0.190 0.000 2.431 332 D HA 0.075 4.741 4.640 0.045 0.000 0.213 332 D C 0.529 176.733 176.300 -0.159 0.000 1.130 332 D CA 0.038 53.940 54.000 -0.163 0.000 0.834 332 D CB 0.533 41.228 40.800 -0.175 0.000 0.985 332 D HN 0.262 nan 8.370 nan 0.000 0.504 333 R N 0.108 120.456 120.500 -0.253 0.000 2.466 333 R HA 0.210 4.576 4.340 0.045 0.000 0.279 333 R C 0.347 176.563 176.300 -0.139 0.000 0.976 333 R CA -0.063 55.820 56.100 -0.362 0.000 1.081 333 R CB 0.499 30.196 30.300 -1.004 0.000 1.215 333 R HN -0.191 nan 8.270 nan 0.000 0.546 334 S N 1.936 117.585 115.700 -0.086 0.000 4.087 334 S HA 0.107 4.603 4.470 0.045 0.000 0.213 334 S C -0.109 174.497 174.600 0.009 0.000 1.415 334 S CA -0.010 58.165 58.200 -0.042 0.000 0.893 334 S CB -0.042 63.123 63.200 -0.059 0.000 1.529 334 S HN 0.238 nan 8.310 nan 0.000 0.457 335 E N 0.000 120.239 120.200 0.064 0.000 2.725 335 E HA 0.000 4.377 4.350 0.045 0.000 0.291 335 E CA 0.000 56.443 56.400 0.072 0.000 0.976 335 E CB 0.000 29.775 29.700 0.125 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440