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 3gfg_1_I DATA FIRST_RESID 12 DATA SEQUENCE DTIKVGILGY GLSGSVFHGP LLDVLDEYQI SKIMTSRTEE VKRDFPDAEV DATA SEQUENCE VHELEEITND PAIELVIVTT PSGLHYEHTM ACIQAGKHVV MEKPMTATAE DATA SEQUENCE EGETLKRAAD EKGVLLSVYH NRRWDNDFLT IKKLISEGSL EDINTYQVSY DATA SEQUENCE NRYRPEVXXX XXXXXXXATG TLYDLGSHII DQTLHLFGMP KAVTANVMAQ DATA SEQUENCE RENAETVDYF HLTLDYGKLQ AILYGGSIVP ANGPRYQIHG KDSSFIKYGI DATA SEQUENCE DGQEDALRAG RKPEDDSWGA DVPEFYGKLT TIRGSDKKTE TIPSVNGSYL DATA SEQUENCE TYYRKIAESI REGAALPVTA EEGINVIRII EAAMESSKEK RTIMLE 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.267 176.300 -0.055 0.000 2.045 12 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 12 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 13 T N -0.370 114.153 114.554 -0.052 0.000 2.930 13 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 13 T C 1.013 175.672 174.700 -0.068 0.000 1.045 13 T CA -0.411 61.648 62.100 -0.069 0.000 1.134 13 T CB 0.430 69.274 68.868 -0.040 0.000 0.961 13 T HN 0.275 nan 8.240 nan 0.000 0.545 14 I N 3.347 123.849 120.570 -0.114 0.000 2.581 14 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 14 I C 0.799 176.924 176.117 0.013 0.000 1.129 14 I CA -0.370 60.891 61.300 -0.064 0.000 1.397 14 I CB 0.266 38.187 38.000 -0.132 0.000 1.399 14 I HN 0.380 nan 8.210 nan 0.000 0.537 15 K N 6.609 127.014 120.400 0.008 0.000 2.378 15 K HA 0.317 4.637 4.320 -0.000 0.000 0.288 15 K C -0.466 176.140 176.600 0.010 0.000 1.057 15 K CA -0.200 56.086 56.287 -0.001 0.000 0.971 15 K CB 0.874 33.363 32.500 -0.019 0.000 0.975 15 K HN 0.276 nan 8.250 nan 0.000 0.475 16 V N 1.318 121.225 119.914 -0.012 0.000 2.581 16 V HA 0.660 4.780 4.120 -0.000 0.000 0.303 16 V C 0.577 176.611 176.094 -0.101 0.000 1.041 16 V CA -1.008 61.270 62.300 -0.037 0.000 0.907 16 V CB 2.111 33.901 31.823 -0.055 0.000 0.994 16 V HN 0.843 nan 8.190 nan 0.000 0.442 17 G N 3.548 112.287 108.800 -0.102 0.000 2.590 17 G HA2 0.749 4.709 3.960 -0.000 0.000 0.310 17 G HA3 0.749 4.709 3.960 -0.000 0.000 0.310 17 G C -1.142 173.674 174.900 -0.139 0.000 1.347 17 G CA -0.533 44.489 45.100 -0.129 0.000 0.963 17 G HN 0.579 nan 8.290 nan 0.000 0.494 18 I N 2.432 122.907 120.570 -0.159 0.000 2.362 18 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 18 I C -0.274 175.774 176.117 -0.116 0.000 0.994 18 I CA -0.650 60.566 61.300 -0.140 0.000 1.158 18 I CB 1.940 39.868 38.000 -0.121 0.000 1.315 18 I HN 0.111 nan 8.210 nan 0.000 0.451 19 L N 6.095 127.249 121.223 -0.115 0.000 2.281 19 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 19 L C 0.694 177.540 176.870 -0.041 0.000 1.074 19 L CA -0.229 54.544 54.840 -0.111 0.000 0.817 19 L CB 0.720 42.688 42.059 -0.152 0.000 1.168 19 L HN 0.918 nan 8.230 nan 0.000 0.434 20 G N 2.375 111.171 108.800 -0.005 0.000 2.862 20 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.686 20 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.686 20 G C -1.095 173.892 174.900 0.145 0.000 1.134 20 G CA -0.568 44.569 45.100 0.062 0.000 0.791 20 G HN 0.629 nan 8.290 nan 0.000 0.592 21 Y N 2.722 123.013 120.300 -0.015 0.000 2.672 21 Y HA 0.501 5.051 4.550 -0.000 0.000 0.272 21 Y C 1.414 177.312 175.900 -0.004 0.000 1.055 21 Y CA 0.297 58.392 58.100 -0.009 0.000 1.151 21 Y CB 0.054 38.513 38.460 -0.001 0.000 1.190 21 Y HN 0.952 nan 8.280 nan 0.000 0.574 22 G N 0.019 108.798 108.800 -0.035 0.000 2.514 22 G HA2 0.022 3.982 3.960 -0.000 0.000 0.245 22 G HA3 0.022 3.982 3.960 -0.000 0.000 0.245 22 G C 0.952 175.735 174.900 -0.194 0.000 1.488 22 G CA 0.150 45.204 45.100 -0.077 0.000 1.063 22 G HN 0.384 nan 8.290 nan 0.000 0.557 23 L N -0.171 120.956 121.223 -0.161 0.000 1.990 23 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 23 L C 2.911 179.519 176.870 -0.435 0.000 1.072 23 L CA 2.970 57.644 54.840 -0.276 0.000 0.755 23 L CB -0.822 41.133 42.059 -0.174 0.000 0.889 23 L HN 0.445 nan 8.230 nan 0.000 0.432 24 S N -0.705 114.875 115.700 -0.201 0.000 2.368 24 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 24 S C 1.950 176.556 174.600 0.011 0.000 1.030 24 S CA 1.174 59.359 58.200 -0.025 0.000 0.999 24 S CB -0.872 62.470 63.200 0.237 0.000 0.844 24 S HN 0.714 nan 8.310 nan 0.000 0.459 25 G N 0.444 109.209 108.800 -0.059 0.000 2.402 25 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 25 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 25 G C 1.652 176.423 174.900 -0.215 0.000 1.162 25 G CA 1.300 46.375 45.100 -0.041 0.000 0.777 25 G HN 0.705 nan 8.290 nan 0.000 0.539 26 S N -0.864 114.470 115.700 -0.609 0.000 2.503 26 S HA 0.211 4.681 4.470 -0.000 0.000 0.217 26 S C 1.795 176.202 174.600 -0.321 0.000 0.999 26 S CA 0.805 58.526 58.200 -0.800 0.000 0.914 26 S CB 0.605 63.066 63.200 -1.232 0.000 0.782 26 S HN 0.093 nan 8.310 nan 0.000 0.520 27 V N -0.335 119.371 119.914 -0.346 0.000 3.013 27 V HA 0.314 4.434 4.120 -0.000 0.000 0.238 27 V C 1.413 177.474 176.094 -0.056 0.000 1.161 27 V CA 0.504 62.633 62.300 -0.285 0.000 1.170 27 V CB -0.336 31.172 31.823 -0.525 0.000 0.917 27 V HN 0.415 nan 8.190 nan 0.000 0.478 28 F N -0.698 119.249 119.950 -0.005 0.000 2.582 28 F HA 0.271 4.798 4.527 -0.000 0.000 0.290 28 F C 2.241 177.884 175.800 -0.260 0.000 1.115 28 F CA 0.396 58.351 58.000 -0.075 0.000 1.445 28 F CB -0.532 38.392 39.000 -0.126 0.000 1.126 28 F HN 0.210 nan 8.300 nan 0.000 0.574 29 H N -1.019 118.108 119.070 0.095 0.000 2.336 29 H HA 0.256 4.812 4.556 -0.000 0.000 0.307 29 H C 2.389 177.671 175.328 -0.075 0.000 1.056 29 H CA 0.945 56.965 56.048 -0.047 0.000 1.471 29 H CB -0.851 28.827 29.762 -0.141 0.000 1.502 29 H HN 0.168 nan 8.280 nan 0.000 0.630 30 G N 2.963 111.841 108.800 0.131 0.000 2.833 30 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 30 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 30 G C -0.829 174.203 174.900 0.220 0.000 1.228 30 G CA 1.749 46.979 45.100 0.217 0.000 0.779 30 G HN 0.348 nan 8.290 nan 0.000 0.651 31 P HA 0.006 nan 4.420 nan 0.000 0.218 31 P C 2.099 179.415 177.300 0.027 0.000 1.149 31 P CA 0.754 63.914 63.100 0.101 0.000 0.817 31 P CB -0.123 31.619 31.700 0.070 0.000 0.785 32 L N -1.638 119.591 121.223 0.010 0.000 2.027 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 32 L C 2.475 179.264 176.870 -0.135 0.000 1.074 32 L CA 1.214 56.030 54.840 -0.041 0.000 0.745 32 L CB -1.000 41.097 42.059 0.063 0.000 0.898 32 L HN -0.038 nan 8.230 nan 0.000 0.433 33 L N -0.037 121.028 121.223 -0.263 0.000 2.012 33 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 33 L C 2.330 179.142 176.870 -0.096 0.000 1.073 33 L CA 1.640 56.242 54.840 -0.397 0.000 0.748 33 L CB -0.559 41.193 42.059 -0.511 0.000 0.891 33 L HN 0.310 nan 8.230 nan 0.000 0.431 34 D N -0.203 120.231 120.400 0.057 0.000 2.149 34 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 34 D C 1.978 178.324 176.300 0.076 0.000 1.001 34 D CA 1.762 55.865 54.000 0.171 0.000 0.849 34 D CB 0.059 41.018 40.800 0.264 0.000 0.939 34 D HN 0.243 nan 8.370 nan 0.000 0.449 35 V N -1.448 118.478 119.914 0.019 0.000 3.041 35 V HA 0.145 4.265 4.120 -0.000 0.000 0.260 35 V C 0.951 177.055 176.094 0.016 0.000 1.105 35 V CA 0.278 62.575 62.300 -0.006 0.000 1.125 35 V CB -0.706 31.077 31.823 -0.067 0.000 0.730 35 V HN 0.059 nan 8.190 nan 0.000 0.479 36 L N 2.603 123.860 121.223 0.056 0.000 2.257 36 L HA 0.409 4.749 4.340 -0.000 0.000 0.290 36 L C 0.388 177.318 176.870 0.099 0.000 1.044 36 L CA -0.532 54.365 54.840 0.095 0.000 0.810 36 L CB 1.177 43.352 42.059 0.193 0.000 1.193 36 L HN 0.251 nan 8.230 nan 0.000 0.425 37 D N 0.276 120.702 120.400 0.044 0.000 2.355 37 D HA -0.081 4.559 4.640 -0.000 0.000 0.253 37 D C 0.923 177.210 176.300 -0.022 0.000 1.187 37 D CA 0.170 54.183 54.000 0.021 0.000 0.900 37 D CB 0.126 40.931 40.800 0.008 0.000 0.915 37 D HN 0.466 nan 8.370 nan 0.000 0.516 38 E N -0.631 119.539 120.200 -0.050 0.000 2.230 38 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 38 E C -0.373 176.013 176.600 -0.356 0.000 0.987 38 E CA 0.626 56.883 56.400 -0.240 0.000 0.841 38 E CB 0.020 29.493 29.700 -0.378 0.000 0.783 38 E HN 0.421 nan 8.360 nan 0.000 0.481 39 Y N 0.015 120.291 120.300 -0.041 0.000 2.376 39 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 39 Y C -0.283 175.577 175.900 -0.066 0.000 0.965 39 Y CA -1.100 56.962 58.100 -0.063 0.000 1.078 39 Y CB 1.724 40.120 38.460 -0.106 0.000 1.193 39 Y HN -0.249 nan 8.280 nan 0.000 0.452 40 Q N 2.923 122.773 119.800 0.083 0.000 2.333 40 Q HA 0.555 4.895 4.340 -0.000 0.000 0.265 40 Q C -1.572 174.400 176.000 -0.047 0.000 0.989 40 Q CA -0.409 55.401 55.803 0.012 0.000 0.842 40 Q CB 0.900 29.635 28.738 -0.005 0.000 1.262 40 Q HN 0.695 nan 8.270 nan 0.000 0.451 41 I N 3.261 123.751 120.570 -0.134 0.000 2.291 41 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 41 I C 0.574 176.574 176.117 -0.195 0.000 1.064 41 I CA 0.302 61.444 61.300 -0.263 0.000 1.269 41 I CB 1.301 38.931 38.000 -0.617 0.000 1.418 41 I HN 0.736 nan 8.210 nan 0.000 0.485 42 S N 4.552 120.164 115.700 -0.147 0.000 2.441 42 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 42 S C 0.567 175.093 174.600 -0.123 0.000 1.043 42 S CA 0.544 58.680 58.200 -0.108 0.000 0.948 42 S CB 0.219 63.372 63.200 -0.078 0.000 0.810 42 S HN 0.504 nan 8.310 nan 0.000 0.504 43 K N 0.200 120.509 120.400 -0.152 0.000 2.508 43 K HA 0.620 4.940 4.320 -0.000 0.000 0.260 43 K C -1.668 174.815 176.600 -0.195 0.000 0.949 43 K CA -0.452 55.741 56.287 -0.157 0.000 0.834 43 K CB 2.333 34.755 32.500 -0.128 0.000 1.365 43 K HN -0.004 nan 8.250 nan 0.000 0.437 44 I N 2.149 122.596 120.570 -0.206 0.000 2.548 44 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 44 I C -0.740 175.257 176.117 -0.199 0.000 1.103 44 I CA -0.498 60.672 61.300 -0.216 0.000 1.049 44 I CB 2.045 39.860 38.000 -0.308 0.000 1.232 44 I HN 0.463 nan 8.210 nan 0.000 0.429 45 M N 6.640 126.144 119.600 -0.160 0.000 2.094 45 M HA 0.439 4.919 4.480 -0.000 0.000 0.348 45 M C -0.845 175.399 176.300 -0.093 0.000 1.267 45 M CA 0.613 55.819 55.300 -0.156 0.000 1.125 45 M CB 0.433 32.940 32.600 -0.154 0.000 1.527 45 M HN 0.762 nan 8.290 nan 0.000 0.447 46 T N 1.136 115.629 114.554 -0.101 0.000 2.775 46 T HA 0.274 4.624 4.350 -0.000 0.000 0.320 46 T C 0.430 175.167 174.700 0.062 0.000 1.597 46 T CA -0.125 61.978 62.100 0.006 0.000 1.022 46 T CB 1.292 70.184 68.868 0.039 0.000 1.485 46 T HN 0.691 nan 8.240 nan 0.000 0.494 47 S N 1.137 116.926 115.700 0.148 0.000 2.503 47 S HA 0.191 4.661 4.470 -0.000 0.000 0.215 47 S C 1.012 175.705 174.600 0.154 0.000 1.003 47 S CA -0.183 58.148 58.200 0.219 0.000 0.910 47 S CB -0.178 63.110 63.200 0.145 0.000 0.790 47 S HN 0.617 nan 8.310 nan 0.000 0.514 48 R N 2.782 123.354 120.500 0.121 0.000 4.510 48 R HA 0.169 4.509 4.340 -0.000 0.000 0.170 48 R C 0.712 177.063 176.300 0.085 0.000 1.906 48 R CA 0.341 56.511 56.100 0.117 0.000 1.492 48 R CB -0.789 29.614 30.300 0.172 0.000 1.383 48 R HN 0.418 nan 8.270 nan 0.000 0.823 49 T N 0.440 115.039 114.554 0.075 0.000 2.622 49 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 49 T C 1.474 176.187 174.700 0.021 0.000 1.047 49 T CA 1.037 63.163 62.100 0.043 0.000 1.159 49 T CB 0.044 68.955 68.868 0.071 0.000 0.863 49 T HN 0.415 nan 8.240 nan 0.000 0.422 50 E N 1.009 121.229 120.200 0.034 0.000 2.150 50 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 50 E C 2.283 178.902 176.600 0.033 0.000 0.985 50 E CA 0.899 57.314 56.400 0.025 0.000 0.814 50 E CB -0.280 29.435 29.700 0.025 0.000 0.752 50 E HN 0.550 nan 8.360 nan 0.000 0.466 51 E N 0.364 120.604 120.200 0.065 0.000 2.118 51 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 51 E C 2.146 178.817 176.600 0.118 0.000 0.992 51 E CA 0.779 57.252 56.400 0.121 0.000 0.804 51 E CB -0.094 29.726 29.700 0.200 0.000 0.741 51 E HN 0.009 nan 8.360 nan 0.000 0.458 52 V N 0.595 120.503 119.914 -0.009 0.000 2.307 52 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 52 V C 2.191 178.258 176.094 -0.045 0.000 1.045 52 V CA 1.708 63.917 62.300 -0.151 0.000 1.024 52 V CB -0.320 31.341 31.823 -0.271 0.000 0.651 52 V HN 0.175 nan 8.190 nan 0.000 0.449 53 K N -0.324 120.059 120.400 -0.028 0.000 2.103 53 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 53 K C 2.374 178.956 176.600 -0.029 0.000 1.048 53 K CA 1.450 57.725 56.287 -0.019 0.000 0.930 53 K CB -0.118 32.375 32.500 -0.012 0.000 0.716 53 K HN 0.284 nan 8.250 nan 0.000 0.444 54 R N 0.584 121.070 120.500 -0.023 0.000 2.115 54 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 54 R C 1.737 177.971 176.300 -0.109 0.000 1.133 54 R CA 2.293 58.369 56.100 -0.041 0.000 0.935 54 R CB -0.131 30.163 30.300 -0.010 0.000 0.853 54 R HN 0.283 nan 8.270 nan 0.000 0.433 55 D N -1.573 118.734 120.400 -0.155 0.000 2.240 55 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 55 D C -0.156 175.620 176.300 -0.873 0.000 0.963 55 D CA 0.947 54.668 54.000 -0.465 0.000 0.863 55 D CB 0.348 40.901 40.800 -0.412 0.000 0.973 55 D HN 0.096 nan 8.370 nan 0.000 0.501 56 F N 0.104 120.022 119.950 -0.054 0.000 2.686 56 F HA 0.313 4.840 4.527 -0.000 0.000 0.365 56 F C -1.850 173.908 175.800 -0.071 0.000 1.196 56 F CA -2.041 55.917 58.000 -0.069 0.000 1.198 56 F CB 1.940 40.878 39.000 -0.103 0.000 1.454 56 F HN -0.251 nan 8.300 nan 0.000 0.539 57 P HA -0.159 nan 4.420 nan 0.000 0.217 57 P C 0.477 177.793 177.300 0.027 0.000 1.148 57 P CA 1.619 64.729 63.100 0.017 0.000 0.828 57 P CB 0.303 32.003 31.700 -0.001 0.000 0.783 58 D N -1.950 118.479 120.400 0.049 0.000 2.360 58 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 58 D C 0.770 177.074 176.300 0.008 0.000 1.047 58 D CA -0.019 53.996 54.000 0.025 0.000 0.854 58 D CB -0.190 40.625 40.800 0.025 0.000 0.936 58 D HN 0.088 nan 8.370 nan 0.000 0.514 59 A N 0.628 123.460 122.820 0.020 0.000 2.366 59 A HA 0.348 4.668 4.320 -0.000 0.000 0.249 59 A C 0.166 177.715 177.584 -0.059 0.000 1.084 59 A CA -0.140 51.870 52.037 -0.044 0.000 0.794 59 A CB 0.480 19.431 19.000 -0.081 0.000 1.034 59 A HN 0.077 nan 8.150 nan 0.000 0.491 60 E N 0.231 120.377 120.200 -0.091 0.000 2.195 60 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 60 E C -1.384 175.134 176.600 -0.137 0.000 0.923 60 E CA -0.634 55.710 56.400 -0.093 0.000 0.790 60 E CB 1.714 31.367 29.700 -0.078 0.000 1.155 60 E HN 0.400 nan 8.360 nan 0.000 0.402 61 V N 4.674 124.501 119.914 -0.144 0.000 2.465 61 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 61 V C 0.062 175.981 176.094 -0.292 0.000 1.045 61 V CA -0.331 61.834 62.300 -0.224 0.000 0.938 61 V CB 0.966 32.670 31.823 -0.198 0.000 0.986 61 V HN 0.511 nan 8.190 nan 0.000 0.467 62 V N 2.283 121.969 119.914 -0.381 0.000 3.074 62 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 62 V C 0.122 175.894 176.094 -0.536 0.000 1.117 62 V CA -0.482 61.603 62.300 -0.358 0.000 1.014 62 V CB 2.233 33.950 31.823 -0.176 0.000 1.057 62 V HN 0.784 nan 8.190 nan 0.000 0.438 63 H N 0.157 119.206 119.070 -0.036 0.000 2.735 63 H HA 0.259 4.815 4.556 -0.000 0.000 0.250 63 H C 0.456 175.768 175.328 -0.028 0.000 0.948 63 H CA 0.583 56.615 56.048 -0.027 0.000 1.137 63 H CB 0.894 30.647 29.762 -0.015 0.000 1.440 63 H HN 0.901 nan 8.280 nan 0.000 0.444 64 E N 2.177 122.421 120.200 0.073 0.000 2.277 64 E HA 0.092 4.442 4.350 -0.000 0.000 0.274 64 E C 0.749 177.333 176.600 -0.026 0.000 1.022 64 E CA -0.437 55.979 56.400 0.026 0.000 0.853 64 E CB 2.252 31.969 29.700 0.029 0.000 1.086 64 E HN -0.019 nan 8.360 nan 0.000 0.397 65 L N 2.558 123.756 121.223 -0.041 0.000 2.043 65 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 65 L C 1.729 178.563 176.870 -0.060 0.000 1.075 65 L CA 2.010 56.800 54.840 -0.083 0.000 0.752 65 L CB -0.640 41.375 42.059 -0.073 0.000 0.891 65 L HN 0.663 nan 8.230 nan 0.000 0.432 66 E N -0.148 120.034 120.200 -0.031 0.000 2.455 66 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 66 E C 1.897 178.476 176.600 -0.035 0.000 1.045 66 E CA 0.753 57.136 56.400 -0.027 0.000 0.872 66 E CB -0.104 29.588 29.700 -0.013 0.000 0.792 66 E HN 0.621 nan 8.360 nan 0.000 0.542 67 E N -0.903 119.270 120.200 -0.044 0.000 2.447 67 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 67 E C 1.421 177.983 176.600 -0.064 0.000 1.028 67 E CA 0.071 56.442 56.400 -0.049 0.000 0.876 67 E CB 0.316 29.987 29.700 -0.049 0.000 0.885 67 E HN 0.292 nan 8.360 nan 0.000 0.500 68 I N 0.392 120.917 120.570 -0.075 0.000 2.729 68 I HA -0.144 4.026 4.170 -0.000 0.000 0.256 68 I C 2.616 178.692 176.117 -0.068 0.000 1.115 68 I CA 1.081 62.333 61.300 -0.080 0.000 1.446 68 I CB -0.083 37.857 38.000 -0.100 0.000 1.176 68 I HN 0.154 nan 8.210 nan 0.000 0.446 69 T N -1.512 113.005 114.554 -0.063 0.000 2.777 69 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 69 T C 1.435 176.106 174.700 -0.047 0.000 1.040 69 T CA 1.370 63.437 62.100 -0.055 0.000 1.141 69 T CB -0.552 68.287 68.868 -0.047 0.000 0.868 69 T HN 0.111 nan 8.240 nan 0.000 0.444 70 N N 1.756 120.431 118.700 -0.041 0.000 2.521 70 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 70 N C -0.149 175.340 175.510 -0.036 0.000 1.146 70 N CA 0.203 53.233 53.050 -0.035 0.000 0.893 70 N CB -0.210 38.260 38.487 -0.027 0.000 0.975 70 N HN 0.483 nan 8.380 nan 0.000 0.451 71 D N 0.352 120.726 120.400 -0.043 0.000 2.317 71 D HA 0.082 4.722 4.640 -0.000 0.000 0.252 71 D C -1.619 174.655 176.300 -0.044 0.000 1.174 71 D CA -2.032 51.942 54.000 -0.043 0.000 0.866 71 D CB 1.468 42.238 40.800 -0.049 0.000 1.127 71 D HN 0.106 nan 8.370 nan 0.000 0.467 72 P HA 0.049 nan 4.420 nan 0.000 0.235 72 P C 0.782 178.059 177.300 -0.040 0.000 1.177 72 P CA 0.224 63.300 63.100 -0.040 0.000 0.785 72 P CB 0.377 32.057 31.700 -0.033 0.000 0.885 73 A N 0.268 123.065 122.820 -0.037 0.000 2.016 73 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 73 A C 1.354 178.917 177.584 -0.036 0.000 1.162 73 A CA 0.493 52.509 52.037 -0.034 0.000 0.662 73 A CB -0.794 18.186 19.000 -0.032 0.000 0.812 73 A HN 0.045 nan 8.150 nan 0.000 0.450 74 I N 0.968 121.512 120.570 -0.043 0.000 2.533 74 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 74 I C 0.711 176.803 176.117 -0.042 0.000 1.109 74 I CA 0.462 61.736 61.300 -0.043 0.000 1.412 74 I CB 0.453 38.421 38.000 -0.054 0.000 1.396 74 I HN 0.420 nan 8.210 nan 0.000 0.543 75 E N 4.260 124.449 120.200 -0.017 0.000 2.244 75 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 75 E C -0.291 176.325 176.600 0.028 0.000 0.939 75 E CA 0.131 56.526 56.400 -0.009 0.000 0.884 75 E CB 0.566 30.297 29.700 0.051 0.000 0.850 75 E HN 0.384 nan 8.360 nan 0.000 0.481 76 L N 1.032 122.295 121.223 0.067 0.000 2.362 76 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 76 L C -1.314 175.573 176.870 0.028 0.000 0.998 76 L CA -0.943 53.959 54.840 0.103 0.000 0.820 76 L CB 2.006 44.174 42.059 0.181 0.000 1.270 76 L HN -0.277 nan 8.230 nan 0.000 0.415 77 V N 5.855 125.776 119.914 0.012 0.000 2.459 77 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 77 V C -0.271 175.795 176.094 -0.048 0.000 1.029 77 V CA -0.604 61.672 62.300 -0.039 0.000 0.874 77 V CB 1.761 33.551 31.823 -0.055 0.000 0.985 77 V HN 0.508 nan 8.190 nan 0.000 0.438 78 I N 5.311 125.820 120.570 -0.101 0.000 2.307 78 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 78 I C 0.046 176.045 176.117 -0.196 0.000 1.021 78 I CA -0.510 60.689 61.300 -0.167 0.000 1.224 78 I CB 1.320 39.170 38.000 -0.250 0.000 1.376 78 I HN 0.239 nan 8.210 nan 0.000 0.470 79 V N 6.635 126.434 119.914 -0.191 0.000 2.339 79 V HA 0.156 4.276 4.120 -0.000 0.000 0.261 79 V C 1.270 177.245 176.094 -0.198 0.000 1.058 79 V CA -0.080 62.122 62.300 -0.163 0.000 0.897 79 V CB 0.472 32.204 31.823 -0.153 0.000 1.052 79 V HN 0.899 nan 8.190 nan 0.000 0.480 80 T N -0.323 114.165 114.554 -0.109 0.000 3.182 80 T HA 0.117 4.467 4.350 -0.000 0.000 0.277 80 T C 0.715 175.474 174.700 0.099 0.000 1.013 80 T CA 0.158 62.241 62.100 -0.030 0.000 0.900 80 T CB -0.120 68.716 68.868 -0.054 0.000 1.098 80 T HN 0.654 nan 8.240 nan 0.000 0.543 81 T N 0.898 115.546 114.554 0.156 0.000 2.726 81 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 81 T C -2.600 172.250 174.700 0.249 0.000 1.013 81 T CA -1.341 60.891 62.100 0.221 0.000 0.996 81 T CB -0.325 68.749 68.868 0.344 0.000 1.016 81 T HN 0.023 nan 8.240 nan 0.000 0.529 82 P HA 0.174 nan 4.420 nan 0.000 0.268 82 P C 0.688 177.906 177.300 -0.137 0.000 1.208 82 P CA -0.174 62.939 63.100 0.022 0.000 0.777 82 P CB 0.280 31.982 31.700 0.003 0.000 0.875 83 S N 1.814 117.293 115.700 -0.369 0.000 2.383 83 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 83 S C 2.133 176.436 174.600 -0.495 0.000 1.030 83 S CA 1.635 59.337 58.200 -0.831 0.000 1.002 83 S CB -1.119 61.754 63.200 -0.545 0.000 0.829 83 S HN 0.760 nan 8.310 nan 0.000 0.467 84 G N 0.656 109.299 108.800 -0.263 0.000 2.559 84 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 84 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 84 G C 1.040 175.865 174.900 -0.124 0.000 1.126 84 G CA 0.417 45.418 45.100 -0.164 0.000 0.778 84 G HN 0.377 nan 8.290 nan 0.000 0.543 85 L N -0.482 120.656 121.223 -0.141 0.000 2.554 85 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 85 L C 2.110 178.889 176.870 -0.151 0.000 1.104 85 L CA 0.260 54.958 54.840 -0.237 0.000 0.866 85 L CB -0.670 41.169 42.059 -0.367 0.000 1.047 85 L HN 0.345 nan 8.230 nan 0.000 0.468 86 H N -2.090 116.926 119.070 -0.090 0.000 2.319 86 H HA -0.307 4.249 4.556 -0.000 0.000 0.297 86 H C 1.942 177.277 175.328 0.012 0.000 1.097 86 H CA 2.027 58.069 56.048 -0.011 0.000 1.285 86 H CB 0.005 29.780 29.762 0.021 0.000 1.368 86 H HN 0.301 nan 8.280 nan 0.000 0.495 87 Y N 2.027 122.363 120.300 0.060 0.000 2.145 87 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 87 Y C 2.653 178.558 175.900 0.008 0.000 1.145 87 Y CA 1.947 60.062 58.100 0.026 0.000 1.148 87 Y CB -0.036 38.425 38.460 0.002 0.000 0.981 87 Y HN 0.383 nan 8.280 nan 0.000 0.507 88 E N -1.906 118.307 120.200 0.021 0.000 2.076 88 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 88 E C 1.807 178.405 176.600 -0.003 0.000 0.979 88 E CA 1.471 57.856 56.400 -0.025 0.000 0.807 88 E CB -0.871 28.839 29.700 0.017 0.000 0.761 88 E HN 0.679 nan 8.360 nan 0.000 0.454 89 H N 0.482 119.542 119.070 -0.016 0.000 2.321 89 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 89 H C 1.996 177.279 175.328 -0.075 0.000 1.087 89 H CA 1.491 57.519 56.048 -0.032 0.000 1.319 89 H CB 0.127 29.885 29.762 -0.007 0.000 1.379 89 H HN 0.177 nan 8.280 nan 0.000 0.501 90 T N 0.886 115.458 114.554 0.030 0.000 2.708 90 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 90 T C 2.008 176.641 174.700 -0.112 0.000 1.037 90 T CA 1.358 63.426 62.100 -0.052 0.000 1.146 90 T CB -0.227 68.600 68.868 -0.067 0.000 0.865 90 T HN 0.140 nan 8.240 nan 0.000 0.435 91 M N 1.697 121.164 119.600 -0.222 0.000 2.159 91 M HA 0.103 4.583 4.480 -0.000 0.000 0.263 91 M C 2.275 178.505 176.300 -0.115 0.000 1.063 91 M CA 1.177 56.334 55.300 -0.238 0.000 1.110 91 M CB -0.806 31.543 32.600 -0.419 0.000 1.374 91 M HN 0.224 nan 8.290 nan 0.000 0.411 92 A N -1.293 121.485 122.820 -0.070 0.000 1.930 92 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 92 A C 2.338 179.899 177.584 -0.038 0.000 1.175 92 A CA 1.753 53.770 52.037 -0.032 0.000 0.627 92 A CB -1.402 17.603 19.000 0.009 0.000 0.815 92 A HN 0.654 nan 8.150 nan 0.000 0.443 93 C N -0.679 118.596 119.300 -0.042 0.000 2.453 93 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 93 C C 2.566 177.524 174.990 -0.053 0.000 1.262 93 C CA 0.879 59.868 59.018 -0.048 0.000 1.718 93 C CB -1.270 26.445 27.740 -0.043 0.000 2.031 93 C HN 0.637 nan 8.230 nan 0.000 0.480 94 I N 0.502 121.041 120.570 -0.051 0.000 2.179 94 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 94 I C 2.526 178.616 176.117 -0.045 0.000 1.088 94 I CA 1.286 62.559 61.300 -0.045 0.000 1.357 94 I CB -0.698 37.277 38.000 -0.041 0.000 1.051 94 I HN 0.308 nan 8.210 nan 0.000 0.409 95 Q N 0.617 120.390 119.800 -0.045 0.000 2.368 95 Q HA -0.105 4.235 4.340 -0.000 0.000 0.210 95 Q C 1.969 177.947 176.000 -0.036 0.000 0.982 95 Q CA 1.463 57.245 55.803 -0.035 0.000 0.884 95 Q CB -0.313 28.407 28.738 -0.031 0.000 0.933 95 Q HN 0.604 nan 8.270 nan 0.000 0.460 96 A N -1.206 121.588 122.820 -0.044 0.000 2.348 96 A HA 0.460 4.780 4.320 -0.000 0.000 0.224 96 A C 1.239 178.785 177.584 -0.064 0.000 1.227 96 A CA 0.630 52.639 52.037 -0.048 0.000 0.885 96 A CB 0.290 19.262 19.000 -0.048 0.000 0.933 96 A HN 0.307 nan 8.150 nan 0.000 0.506 97 G N 0.021 108.777 108.800 -0.074 0.000 2.142 97 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 97 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 97 G C -0.158 174.634 174.900 -0.179 0.000 1.015 97 G CA 0.154 45.190 45.100 -0.106 0.000 0.716 97 G HN 0.350 nan 8.290 nan 0.000 0.508 98 K N 0.764 121.071 120.400 -0.155 0.000 2.110 98 K HA 0.455 4.775 4.320 -0.000 0.000 0.263 98 K C 0.349 176.841 176.600 -0.180 0.000 0.975 98 K CA -0.778 55.398 56.287 -0.185 0.000 0.895 98 K CB 0.828 33.271 32.500 -0.095 0.000 1.060 98 K HN 0.392 nan 8.250 nan 0.000 0.448 99 H N 0.435 119.505 119.070 0.001 0.000 2.615 99 H HA 0.228 4.784 4.556 -0.000 0.000 0.363 99 H C -0.064 175.271 175.328 0.011 0.000 1.148 99 H CA -0.258 55.797 56.048 0.011 0.000 1.401 99 H CB 0.788 30.565 29.762 0.026 0.000 1.461 99 H HN 0.080 nan 8.280 nan 0.000 0.588 100 V N 2.701 122.700 119.914 0.142 0.000 2.735 100 V HA 0.197 4.317 4.120 -0.000 0.000 0.310 100 V C -0.147 175.993 176.094 0.078 0.000 1.061 100 V CA -0.845 61.496 62.300 0.070 0.000 0.913 100 V CB 2.454 34.290 31.823 0.022 0.000 1.005 100 V HN 0.450 nan 8.190 nan 0.000 0.428 101 V N 5.472 125.420 119.914 0.056 0.000 2.334 101 V HA 0.445 4.565 4.120 -0.000 0.000 0.281 101 V C 0.040 176.109 176.094 -0.042 0.000 1.016 101 V CA -0.335 62.004 62.300 0.066 0.000 0.832 101 V CB 1.352 33.260 31.823 0.142 0.000 0.999 101 V HN 0.836 nan 8.190 nan 0.000 0.439 102 M N 3.391 122.967 119.600 -0.041 0.000 2.249 102 M HA 0.443 4.923 4.480 -0.000 0.000 0.351 102 M C 0.249 176.477 176.300 -0.120 0.000 1.180 102 M CA -0.364 54.843 55.300 -0.155 0.000 1.127 102 M CB 0.813 33.331 32.600 -0.137 0.000 1.546 102 M HN 0.430 nan 8.290 nan 0.000 0.461 103 E N 2.430 122.514 120.200 -0.194 0.000 2.390 103 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 103 E C -0.635 175.992 176.600 0.046 0.000 1.076 103 E CA -0.118 56.290 56.400 0.014 0.000 0.905 103 E CB 0.901 30.670 29.700 0.115 0.000 0.984 103 E HN 0.394 nan 8.360 nan 0.000 0.427 104 K N 2.283 122.692 120.400 0.015 0.000 2.168 104 K HA 0.321 4.641 4.320 -0.000 0.000 0.258 104 K C -2.390 174.270 176.600 0.100 0.000 1.010 104 K CA -1.592 54.670 56.287 -0.042 0.000 0.929 104 K CB -0.717 31.582 32.500 -0.335 0.000 0.998 104 K HN 0.107 nan 8.250 nan 0.000 0.479 105 P HA -0.061 nan 4.420 nan 0.000 0.268 105 P C 0.428 177.839 177.300 0.184 0.000 1.205 105 P CA -0.297 62.870 63.100 0.111 0.000 0.771 105 P CB 0.825 32.613 31.700 0.146 0.000 0.858 106 M N 2.433 122.131 119.600 0.164 0.000 2.286 106 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 106 M C 0.496 176.947 176.300 0.253 0.000 1.071 106 M CA 2.524 57.936 55.300 0.188 0.000 1.091 106 M CB -0.298 32.396 32.600 0.156 0.000 1.260 106 M HN 0.613 nan 8.290 nan 0.000 0.442 107 T N -4.314 110.342 114.554 0.169 0.000 2.787 107 T HA 0.697 5.046 4.350 -0.000 0.000 0.297 107 T C 0.388 175.113 174.700 0.042 0.000 1.221 107 T CA -0.518 61.646 62.100 0.106 0.000 1.006 107 T CB 1.176 70.126 68.868 0.136 0.000 1.328 107 T HN 0.247 nan 8.240 nan 0.000 0.509 108 A N 0.839 123.629 122.820 -0.050 0.000 1.930 108 A HA 0.319 4.639 4.320 -0.000 0.000 0.217 108 A C 1.428 179.066 177.584 0.089 0.000 1.175 108 A CA 1.642 53.627 52.037 -0.087 0.000 0.627 108 A CB -1.106 17.805 19.000 -0.148 0.000 0.815 108 A HN 1.449 nan 8.150 nan 0.000 0.443 109 T N -5.841 108.748 114.554 0.058 0.000 2.907 109 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 109 T C 0.745 175.483 174.700 0.063 0.000 1.043 109 T CA -0.076 62.060 62.100 0.060 0.000 1.003 109 T CB 1.727 70.603 68.868 0.013 0.000 1.084 109 T HN 0.541 nan 8.240 nan 0.000 0.483 110 A N 0.720 123.574 122.820 0.056 0.000 1.969 110 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 110 A C 2.136 179.749 177.584 0.049 0.000 1.169 110 A CA 1.908 53.977 52.037 0.054 0.000 0.635 110 A CB -1.054 17.970 19.000 0.040 0.000 0.810 110 A HN 1.052 nan 8.150 nan 0.000 0.445 111 E N 0.431 120.649 120.200 0.030 0.000 2.085 111 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 111 E C 1.783 178.404 176.600 0.036 0.000 0.994 111 E CA 1.751 58.164 56.400 0.022 0.000 0.801 111 E CB -0.244 29.455 29.700 -0.002 0.000 0.743 111 E HN 0.728 nan 8.360 nan 0.000 0.453 112 E N -0.410 119.802 120.200 0.019 0.000 2.077 112 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 112 E C 2.126 178.850 176.600 0.206 0.000 0.989 112 E CA 0.946 57.375 56.400 0.049 0.000 0.800 112 E CB -0.288 29.396 29.700 -0.027 0.000 0.746 112 E HN 0.480 nan 8.360 nan 0.000 0.452 113 G N 1.183 110.072 108.800 0.147 0.000 2.408 113 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 113 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 113 G C 1.435 176.405 174.900 0.117 0.000 1.150 113 G CA 0.272 45.457 45.100 0.142 0.000 0.776 113 G HN 0.052 nan 8.290 nan 0.000 0.542 114 E N 0.683 120.941 120.200 0.097 0.000 2.058 114 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 114 E C 2.807 179.461 176.600 0.090 0.000 0.997 114 E CA 1.551 57.999 56.400 0.080 0.000 0.801 114 E CB -0.747 28.989 29.700 0.062 0.000 0.746 114 E HN 0.350 nan 8.360 nan 0.000 0.450 115 T N 1.787 116.415 114.554 0.123 0.000 2.759 115 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 115 T C 2.153 176.924 174.700 0.119 0.000 1.042 115 T CA 0.891 63.077 62.100 0.144 0.000 1.140 115 T CB -0.202 68.804 68.868 0.230 0.000 0.864 115 T HN 0.083 nan 8.240 nan 0.000 0.455 116 L N 0.577 121.873 121.223 0.122 0.000 2.072 116 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 116 L C 2.723 179.617 176.870 0.040 0.000 1.079 116 L CA 1.171 56.035 54.840 0.040 0.000 0.752 116 L CB -0.421 41.654 42.059 0.026 0.000 0.906 116 L HN 0.202 nan 8.230 nan 0.000 0.436 117 K N 0.461 120.897 120.400 0.060 0.000 2.026 117 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 117 K C 2.300 178.927 176.600 0.045 0.000 1.048 117 K CA 1.339 57.658 56.287 0.054 0.000 0.929 117 K CB -0.035 32.501 32.500 0.060 0.000 0.713 117 K HN 0.151 nan 8.250 nan 0.000 0.439 118 R N -0.012 120.517 120.500 0.048 0.000 2.096 118 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 118 R C 2.418 178.737 176.300 0.033 0.000 1.139 118 R CA 1.634 57.758 56.100 0.041 0.000 0.952 118 R CB -0.446 29.880 30.300 0.045 0.000 0.854 118 R HN 0.340 nan 8.270 nan 0.000 0.436 119 A N 0.745 123.583 122.820 0.029 0.000 1.930 119 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 119 A C 2.301 179.894 177.584 0.014 0.000 1.175 119 A CA 1.585 53.631 52.037 0.015 0.000 0.627 119 A CB -0.484 18.516 19.000 -0.001 0.000 0.815 119 A HN 0.431 nan 8.150 nan 0.000 0.443 120 A N 0.190 123.023 122.820 0.021 0.000 1.855 120 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 120 A C 1.797 179.404 177.584 0.037 0.000 1.191 120 A CA 1.740 53.795 52.037 0.030 0.000 0.613 120 A CB -0.679 18.345 19.000 0.041 0.000 0.829 120 A HN 0.421 nan 8.150 nan 0.000 0.442 121 D N -0.243 120.180 120.400 0.037 0.000 2.133 121 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 121 D C 1.881 178.198 176.300 0.029 0.000 0.997 121 D CA 1.287 55.308 54.000 0.035 0.000 0.840 121 D CB -0.311 40.509 40.800 0.033 0.000 0.947 121 D HN 0.468 nan 8.370 nan 0.000 0.452 122 E N 0.291 120.505 120.200 0.025 0.000 2.085 122 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 122 E C 1.939 178.549 176.600 0.016 0.000 0.994 122 E CA 0.990 57.401 56.400 0.019 0.000 0.801 122 E CB 0.033 29.743 29.700 0.017 0.000 0.743 122 E HN 0.083 nan 8.360 nan 0.000 0.453 123 K N -1.106 119.303 120.400 0.015 0.000 2.305 123 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 123 K C 0.874 177.484 176.600 0.016 0.000 1.047 123 K CA 0.943 57.235 56.287 0.008 0.000 0.976 123 K CB 0.355 32.853 32.500 -0.002 0.000 0.765 123 K HN 0.243 nan 8.250 nan 0.000 0.474 124 G N 0.272 109.091 108.800 0.033 0.000 2.131 124 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.223 124 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.223 124 G C -0.082 174.876 174.900 0.097 0.000 0.990 124 G CA 0.178 45.309 45.100 0.051 0.000 0.671 124 G HN 0.413 nan 8.290 nan 0.000 0.521 125 V N -1.546 118.430 119.914 0.103 0.000 2.834 125 V HA 0.860 4.980 4.120 -0.000 0.000 0.313 125 V C 0.827 177.060 176.094 0.231 0.000 1.060 125 V CA -1.557 60.876 62.300 0.222 0.000 0.989 125 V CB 1.754 33.634 31.823 0.094 0.000 1.041 125 V HN 0.362 nan 8.190 nan 0.000 0.459 126 L N 3.529 124.962 121.223 0.350 0.000 2.319 126 L HA 0.480 4.820 4.340 -0.000 0.000 0.280 126 L C -0.339 176.599 176.870 0.113 0.000 1.099 126 L CA -0.130 54.762 54.840 0.088 0.000 0.828 126 L CB 1.028 42.995 42.059 -0.152 0.000 1.150 126 L HN 0.606 nan 8.230 nan 0.000 0.442 127 L N 3.457 124.725 121.223 0.076 0.000 2.333 127 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 127 L C -0.298 176.619 176.870 0.078 0.000 1.004 127 L CA 0.437 55.321 54.840 0.074 0.000 0.820 127 L CB 1.866 43.962 42.059 0.063 0.000 1.247 127 L HN 0.601 nan 8.230 nan 0.000 0.416 128 S N 3.105 118.863 115.700 0.096 0.000 2.627 128 S HA 0.902 5.372 4.470 -0.000 0.000 0.283 128 S C -1.498 173.193 174.600 0.151 0.000 1.127 128 S CA -0.520 57.764 58.200 0.140 0.000 0.863 128 S CB 1.756 65.055 63.200 0.164 0.000 1.121 128 S HN 0.433 nan 8.310 nan 0.000 0.479 129 V N 3.041 123.067 119.914 0.186 0.000 2.604 129 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 129 V C -1.124 175.016 176.094 0.077 0.000 1.043 129 V CA -0.701 61.659 62.300 0.100 0.000 0.888 129 V CB 1.614 33.485 31.823 0.081 0.000 0.995 129 V HN 0.921 nan 8.190 nan 0.000 0.429 130 Y N 4.290 124.460 120.300 -0.216 0.000 2.724 130 Y HA 0.248 4.798 4.550 -0.000 0.000 0.354 130 Y C 0.783 176.440 175.900 -0.404 0.000 1.270 130 Y CA -0.238 57.617 58.100 -0.408 0.000 1.902 130 Y CB -0.605 37.711 38.460 -0.241 0.000 1.981 130 Y HN 0.618 nan 8.280 nan 0.000 0.428 131 H N 3.792 122.687 119.070 -0.291 0.000 2.680 131 H HA 0.070 4.626 4.556 -0.000 0.000 0.224 131 H C 0.861 176.007 175.328 -0.303 0.000 1.866 131 H CA -0.041 55.874 56.048 -0.222 0.000 1.302 131 H CB -0.213 29.498 29.762 -0.085 0.000 1.709 131 H HN 0.685 nan 8.280 nan 0.000 0.537 132 N N 0.641 118.957 118.700 -0.639 0.000 2.521 132 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 132 N C 1.466 176.872 175.510 -0.174 0.000 1.146 132 N CA 0.109 52.822 53.050 -0.562 0.000 0.893 132 N CB 0.097 37.666 38.487 -1.531 0.000 0.975 132 N HN 0.107 nan 8.380 nan 0.000 0.451 133 R N 0.883 121.277 120.500 -0.178 0.000 2.285 133 R HA 0.174 4.514 4.340 -0.000 0.000 0.213 133 R C 1.630 177.830 176.300 -0.166 0.000 1.068 133 R CA 0.367 56.403 56.100 -0.107 0.000 1.004 133 R CB -0.267 29.940 30.300 -0.154 0.000 0.873 133 R HN 0.332 nan 8.270 nan 0.000 0.467 134 R N -1.212 119.110 120.500 -0.296 0.000 2.328 134 R HA -0.078 4.262 4.340 -0.000 0.000 0.207 134 R C 0.333 176.336 176.300 -0.495 0.000 1.056 134 R CA 0.704 56.445 56.100 -0.597 0.000 1.016 134 R CB 0.117 29.712 30.300 -1.175 0.000 0.872 134 R HN 0.306 nan 8.270 nan 0.000 0.471 135 W N 0.816 122.216 121.300 0.166 0.000 2.407 135 W HA 0.215 4.875 4.660 -0.000 0.000 0.370 135 W C -0.615 176.068 176.519 0.274 0.000 0.928 135 W CA -1.064 56.429 57.345 0.247 0.000 2.005 135 W CB 0.298 29.926 29.460 0.280 0.000 1.171 135 W HN -0.088 nan 8.180 nan 0.000 0.572 136 D N 1.070 121.692 120.400 0.369 0.000 2.399 136 D HA -0.053 4.587 4.640 -0.000 0.000 0.241 136 D C 1.666 178.062 176.300 0.160 0.000 1.133 136 D CA 0.576 54.711 54.000 0.225 0.000 0.890 136 D CB 0.913 41.817 40.800 0.173 0.000 1.201 136 D HN -0.005 nan 8.370 nan 0.000 0.432 137 N N 1.749 120.491 118.700 0.070 0.000 2.069 137 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 137 N C 0.864 176.413 175.510 0.065 0.000 1.031 137 N CA 1.840 54.922 53.050 0.054 0.000 0.852 137 N CB -0.526 37.971 38.487 0.017 0.000 1.018 137 N HN 0.492 nan 8.380 nan 0.000 0.423 138 D N -0.583 119.877 120.400 0.100 0.000 2.117 138 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 138 D C 1.651 177.947 176.300 -0.007 0.000 0.987 138 D CA 0.725 54.782 54.000 0.095 0.000 0.829 138 D CB -0.949 39.966 40.800 0.193 0.000 0.961 138 D HN 0.299 nan 8.370 nan 0.000 0.460 139 F N 0.784 120.667 119.950 -0.112 0.000 2.186 139 F HA 0.118 4.645 4.527 0.000 0.000 0.299 139 F C 2.057 177.760 175.800 -0.161 0.000 1.090 139 F CA 0.844 58.744 58.000 -0.168 0.000 1.307 139 F CB -0.173 38.770 39.000 -0.094 0.000 1.019 139 F HN -0.084 nan 8.300 nan 0.000 0.489 140 L N -0.814 120.360 121.223 -0.081 0.000 2.131 140 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 140 L C 2.211 178.947 176.870 -0.222 0.000 1.092 140 L CA 1.607 56.358 54.840 -0.149 0.000 0.759 140 L CB -1.116 40.943 42.059 -0.001 0.000 0.903 140 L HN 0.097 nan 8.230 nan 0.000 0.435 141 T N 0.021 114.452 114.554 -0.206 0.000 2.777 141 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 141 T C 1.917 176.356 174.700 -0.435 0.000 1.040 141 T CA 1.201 63.145 62.100 -0.260 0.000 1.141 141 T CB -0.163 68.605 68.868 -0.167 0.000 0.868 141 T HN 0.154 nan 8.240 nan 0.000 0.444 142 I N 0.957 121.222 120.570 -0.508 0.000 2.142 142 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 142 I C 2.554 178.357 176.117 -0.523 0.000 1.078 142 I CA 1.453 62.406 61.300 -0.579 0.000 1.343 142 I CB -0.275 37.407 38.000 -0.530 0.000 1.046 142 I HN 0.156 nan 8.210 nan 0.000 0.405 143 K N 0.557 120.594 120.400 -0.604 0.000 2.074 143 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 143 K C 2.175 178.583 176.600 -0.321 0.000 1.048 143 K CA 1.647 57.645 56.287 -0.480 0.000 0.926 143 K CB -0.232 31.977 32.500 -0.486 0.000 0.713 143 K HN 0.222 nan 8.250 nan 0.000 0.444 144 K N 1.269 121.496 120.400 -0.288 0.000 2.097 144 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 144 K C 2.045 178.516 176.600 -0.215 0.000 1.050 144 K CA 0.861 57.021 56.287 -0.211 0.000 0.938 144 K CB 0.018 32.412 32.500 -0.177 0.000 0.718 144 K HN 0.048 nan 8.250 nan 0.000 0.442 145 L N 0.743 121.797 121.223 -0.282 0.000 2.046 145 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 145 L C 2.374 179.118 176.870 -0.210 0.000 1.077 145 L CA 1.097 55.776 54.840 -0.268 0.000 0.747 145 L CB -0.343 41.476 42.059 -0.401 0.000 0.896 145 L HN 0.243 nan 8.230 nan 0.000 0.432 146 I N -0.207 120.224 120.570 -0.232 0.000 2.127 146 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 146 I C 2.769 178.798 176.117 -0.146 0.000 1.075 146 I CA 1.836 63.026 61.300 -0.183 0.000 1.334 146 I CB -0.320 37.546 38.000 -0.224 0.000 1.040 146 I HN 0.355 nan 8.210 nan 0.000 0.405 147 S N -0.117 115.490 115.700 -0.156 0.000 2.474 147 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 147 S C 1.613 176.156 174.600 -0.095 0.000 0.997 147 S CA 1.009 59.137 58.200 -0.119 0.000 0.949 147 S CB -0.366 62.764 63.200 -0.118 0.000 0.766 147 S HN 0.495 nan 8.310 nan 0.000 0.517 148 E N 0.522 120.661 120.200 -0.102 0.000 2.474 148 E HA 0.277 4.627 4.350 -0.000 0.000 0.194 148 E C 1.076 177.636 176.600 -0.067 0.000 1.041 148 E CA 0.187 56.539 56.400 -0.081 0.000 0.874 148 E CB -0.064 29.583 29.700 -0.089 0.000 0.914 148 E HN 0.700 nan 8.360 nan 0.000 0.498 149 G N 1.150 109.908 108.800 -0.071 0.000 2.176 149 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 149 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 149 G C 0.856 175.728 174.900 -0.047 0.000 1.024 149 G CA 0.582 45.650 45.100 -0.053 0.000 0.755 149 G HN 0.274 nan 8.290 nan 0.000 0.507 150 S N -0.920 114.741 115.700 -0.065 0.000 2.548 150 S HA 0.330 4.800 4.470 -0.000 0.000 0.215 150 S C 1.102 175.678 174.600 -0.040 0.000 0.976 150 S CA 0.377 58.545 58.200 -0.054 0.000 0.908 150 S CB 0.103 63.253 63.200 -0.082 0.000 0.781 150 S HN 0.475 nan 8.310 nan 0.000 0.519 151 L N 1.941 123.137 121.223 -0.045 0.000 2.725 151 L HA 0.329 4.669 4.340 -0.000 0.000 0.270 151 L C -0.628 176.244 176.870 0.003 0.000 1.422 151 L CA -0.238 54.595 54.840 -0.011 0.000 0.770 151 L CB 0.729 42.769 42.059 -0.031 0.000 1.081 151 L HN -0.020 nan 8.230 nan 0.000 0.527 152 E N 1.288 121.490 120.200 0.004 0.000 2.360 152 E HA 0.019 4.369 4.350 -0.000 0.000 0.269 152 E C -0.032 176.581 176.600 0.021 0.000 1.022 152 E CA 0.177 56.580 56.400 0.005 0.000 0.887 152 E CB 0.890 30.590 29.700 -0.000 0.000 0.990 152 E HN 0.268 nan 8.360 nan 0.000 0.426 153 D N 2.139 122.551 120.400 0.020 0.000 2.956 153 D HA -0.201 4.439 4.640 -0.000 0.000 0.240 153 D C -0.676 175.642 176.300 0.030 0.000 1.141 153 D CA 0.273 54.285 54.000 0.019 0.000 0.820 153 D CB -1.243 39.566 40.800 0.014 0.000 0.988 153 D HN 0.392 nan 8.370 nan 0.000 0.417 154 I N 1.173 121.767 120.570 0.040 0.000 2.683 154 I HA -0.000 4.170 4.170 -0.000 0.000 0.286 154 I C 1.759 177.861 176.117 -0.026 0.000 1.175 154 I CA 0.462 61.790 61.300 0.047 0.000 1.429 154 I CB 0.471 38.542 38.000 0.118 0.000 1.371 154 I HN 0.368 nan 8.210 nan 0.000 0.569 155 N N 2.228 120.942 118.700 0.023 0.000 2.317 155 N HA 0.065 4.805 4.740 -0.000 0.000 0.199 155 N C -0.282 175.250 175.510 0.037 0.000 1.145 155 N CA -0.143 52.915 53.050 0.012 0.000 0.882 155 N CB 0.828 39.343 38.487 0.045 0.000 1.113 155 N HN 0.507 nan 8.380 nan 0.000 0.486 156 T N -0.405 114.207 114.554 0.096 0.000 2.971 156 T HA 0.258 4.608 4.350 -0.000 0.000 0.304 156 T C -2.232 172.547 174.700 0.131 0.000 1.038 156 T CA -0.442 61.731 62.100 0.122 0.000 1.007 156 T CB 1.648 70.645 68.868 0.215 0.000 1.055 156 T HN 0.173 nan 8.240 nan 0.000 0.451 157 Y N 2.989 123.291 120.300 0.004 0.000 2.488 157 Y HA 0.395 4.945 4.550 -0.000 0.000 0.330 157 Y C -0.610 175.347 175.900 0.095 0.000 1.013 157 Y CA -0.623 57.518 58.100 0.069 0.000 1.304 157 Y CB 0.936 39.473 38.460 0.128 0.000 1.098 157 Y HN 0.527 nan 8.280 nan 0.000 0.498 158 Q N 5.342 125.028 119.800 -0.189 0.000 2.322 158 Q HA 0.690 5.030 4.340 -0.000 0.000 0.265 158 Q C -1.328 174.498 176.000 -0.290 0.000 0.985 158 Q CA -1.093 54.649 55.803 -0.101 0.000 0.849 158 Q CB 3.002 31.763 28.738 0.039 0.000 1.274 158 Q HN 0.430 nan 8.270 nan 0.000 0.449 159 V N 1.439 121.169 119.914 -0.306 0.000 2.623 159 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 159 V C -0.355 175.336 176.094 -0.672 0.000 1.054 159 V CA -0.762 61.224 62.300 -0.524 0.000 0.882 159 V CB 1.835 33.375 31.823 -0.472 0.000 1.002 159 V HN 0.872 nan 8.190 nan 0.000 0.424 160 S N 3.525 118.750 115.700 -0.792 0.000 2.532 160 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 160 S C -1.077 173.240 174.600 -0.472 0.000 1.083 160 S CA -0.616 57.005 58.200 -0.965 0.000 1.025 160 S CB 1.659 64.273 63.200 -0.976 0.000 1.056 160 S HN 0.805 nan 8.310 nan 0.000 0.494 161 Y N 2.451 122.477 120.300 -0.455 0.000 2.535 161 Y HA 0.363 4.913 4.550 -0.000 0.000 0.351 161 Y C -0.539 175.242 175.900 -0.198 0.000 1.050 161 Y CA -0.866 57.098 58.100 -0.226 0.000 1.168 161 Y CB 0.330 38.760 38.460 -0.049 0.000 1.116 161 Y HN 0.747 nan 8.280 nan 0.000 0.654 162 N N 4.066 122.793 118.700 0.046 0.000 2.476 162 N HA 0.520 5.260 4.740 -0.000 0.000 0.275 162 N C -0.819 174.764 175.510 0.120 0.000 1.190 162 N CA -0.442 52.634 53.050 0.043 0.000 0.977 162 N CB 1.625 40.129 38.487 0.029 0.000 1.200 162 N HN 0.655 nan 8.380 nan 0.000 0.515 163 R N -0.664 119.906 120.500 0.117 0.000 2.752 163 R HA 0.335 4.675 4.340 -0.000 0.000 0.271 163 R C -1.848 174.564 176.300 0.187 0.000 1.026 163 R CA -0.894 55.292 56.100 0.144 0.000 0.901 163 R CB 0.885 31.261 30.300 0.126 0.000 1.243 163 R HN 0.478 nan 8.270 nan 0.000 0.463 164 Y N 1.222 121.553 120.300 0.052 0.000 2.712 164 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 164 Y C -0.872 175.054 175.900 0.045 0.000 0.995 164 Y CA -0.740 57.388 58.100 0.047 0.000 1.283 164 Y CB 1.001 39.487 38.460 0.042 0.000 1.092 164 Y HN 0.544 nan 8.280 nan 0.000 0.519 165 R N 6.870 127.201 120.500 -0.282 0.000 2.639 165 R HA 0.231 4.571 4.340 -0.000 0.000 0.273 165 R C -2.169 173.956 176.300 -0.292 0.000 1.732 165 R CA -1.494 54.460 56.100 -0.243 0.000 1.586 165 R CB 0.924 31.180 30.300 -0.073 0.000 1.263 165 R HN 0.404 nan 8.270 nan 0.000 0.615 166 P HA -0.108 nan 4.420 nan 0.000 0.221 166 P C 0.150 177.362 177.300 -0.147 0.000 1.150 166 P CA 0.886 63.801 63.100 -0.309 0.000 0.800 166 P CB 0.497 31.977 31.700 -0.366 0.000 0.787 167 E N -0.275 119.854 120.200 -0.119 0.000 2.301 167 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 167 E C -0.203 176.373 176.600 -0.040 0.000 1.030 167 E CA -0.593 55.772 56.400 -0.058 0.000 0.852 167 E CB 0.952 30.630 29.700 -0.038 0.000 1.060 167 E HN -0.251 nan 8.360 nan 0.000 0.401 180 T N -1.415 112.989 114.554 -0.251 0.000 2.948 180 T HA 0.929 5.279 4.350 -0.000 0.000 0.285 180 T C 0.699 175.454 174.700 0.092 0.000 1.019 180 T CA -0.021 62.045 62.100 -0.056 0.000 1.013 180 T CB 1.645 70.494 68.868 -0.031 0.000 1.117 180 T HN 2.356 nan 8.240 nan 0.000 0.533 181 G N 0.356 109.204 108.800 0.080 0.000 2.756 181 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.678 181 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.678 181 G C 0.604 175.569 174.900 0.108 0.000 1.349 181 G CA 0.381 45.544 45.100 0.104 0.000 0.847 181 G HN 1.748 nan 8.290 nan 0.000 0.548 182 T N -1.468 113.151 114.554 0.109 0.000 3.085 182 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 182 T C 2.368 177.089 174.700 0.034 0.000 1.127 182 T CA 1.899 64.058 62.100 0.099 0.000 1.103 182 T CB 0.036 68.991 68.868 0.145 0.000 0.921 182 T HN 1.245 nan 8.240 nan 0.000 0.510 183 L N 0.042 121.241 121.223 -0.041 0.000 2.044 183 L HA 0.191 4.531 4.340 -0.000 0.000 0.205 183 L C 2.186 178.809 176.870 -0.412 0.000 1.075 183 L CA 1.530 56.111 54.840 -0.432 0.000 0.747 183 L CB -0.929 40.905 42.059 -0.375 0.000 0.903 183 L HN 0.263 nan 8.230 nan 0.000 0.435 184 Y N -0.455 119.741 120.300 -0.173 0.000 2.163 184 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 184 Y C 2.591 178.396 175.900 -0.158 0.000 1.136 184 Y CA 1.767 59.781 58.100 -0.144 0.000 1.147 184 Y CB -0.317 38.090 38.460 -0.090 0.000 0.987 184 Y HN 0.294 nan 8.280 nan 0.000 0.509 185 D N -0.182 120.239 120.400 0.035 0.000 2.103 185 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 185 D C 1.724 177.961 176.300 -0.106 0.000 0.978 185 D CA 1.485 55.475 54.000 -0.016 0.000 0.829 185 D CB -0.013 40.800 40.800 0.023 0.000 0.981 185 D HN 0.302 nan 8.370 nan 0.000 0.464 186 L N -1.191 119.920 121.223 -0.187 0.000 2.445 186 L HA 0.346 4.686 4.340 -0.000 0.000 0.207 186 L C 2.564 179.276 176.870 -0.264 0.000 1.053 186 L CA 0.552 55.175 54.840 -0.361 0.000 0.841 186 L CB -0.626 40.942 42.059 -0.818 0.000 1.074 186 L HN -0.008 nan 8.230 nan 0.000 0.479 187 G N 0.938 109.487 108.800 -0.419 0.000 2.442 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 187 G C 1.802 176.507 174.900 -0.324 0.000 1.141 187 G CA 1.226 45.961 45.100 -0.608 0.000 0.763 187 G HN 0.464 nan 8.290 nan 0.000 0.554 188 S N 0.290 115.816 115.700 -0.290 0.000 2.387 188 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 188 S C 2.076 176.599 174.600 -0.128 0.000 1.035 188 S CA 1.690 59.776 58.200 -0.191 0.000 1.014 188 S CB -0.758 62.375 63.200 -0.111 0.000 0.836 188 S HN 0.521 nan 8.310 nan 0.000 0.466 189 H N 2.315 121.400 119.070 0.024 0.000 2.321 189 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 189 H C 2.385 177.692 175.328 -0.035 0.000 1.087 189 H CA 1.753 57.825 56.048 0.040 0.000 1.319 189 H CB -0.507 29.337 29.762 0.136 0.000 1.379 189 H HN 0.728 nan 8.280 nan 0.000 0.501 190 I N -1.603 119.057 120.570 0.150 0.000 2.876 190 I HA -0.031 4.139 4.170 -0.000 0.000 0.264 190 I C 2.077 178.232 176.117 0.063 0.000 1.204 190 I CA 0.754 62.115 61.300 0.102 0.000 1.485 190 I CB -0.299 37.783 38.000 0.137 0.000 1.103 190 I HN -0.016 nan 8.210 nan 0.000 0.446 191 I N 2.164 122.724 120.570 -0.016 0.000 2.202 191 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 191 I C 2.286 178.354 176.117 -0.082 0.000 1.091 191 I CA 1.929 63.206 61.300 -0.038 0.000 1.368 191 I CB -0.520 37.415 38.000 -0.108 0.000 1.058 191 I HN 0.279 nan 8.210 nan 0.000 0.410 192 D N 0.658 120.939 120.400 -0.200 0.000 2.123 192 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 192 D C 2.228 178.395 176.300 -0.222 0.000 0.992 192 D CA 1.556 55.368 54.000 -0.312 0.000 0.833 192 D CB 0.045 40.470 40.800 -0.625 0.000 0.954 192 D HN 0.307 nan 8.370 nan 0.000 0.455 193 Q N -0.814 118.829 119.800 -0.262 0.000 2.124 193 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 193 Q C 2.141 178.102 176.000 -0.065 0.000 0.977 193 Q CA 1.698 57.253 55.803 -0.412 0.000 0.850 193 Q CB -0.036 28.301 28.738 -0.667 0.000 0.901 193 Q HN 0.333 nan 8.270 nan 0.000 0.429 194 T N 1.501 116.072 114.554 0.027 0.000 2.701 194 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 194 T C 1.914 176.642 174.700 0.046 0.000 1.040 194 T CA 0.921 63.057 62.100 0.059 0.000 1.147 194 T CB -0.303 68.716 68.868 0.251 0.000 0.865 194 T HN 0.175 nan 8.240 nan 0.000 0.426 195 L N 0.403 121.675 121.223 0.081 0.000 2.043 195 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 195 L C 2.614 179.495 176.870 0.017 0.000 1.075 195 L CA 1.819 56.712 54.840 0.087 0.000 0.752 195 L CB -0.731 41.355 42.059 0.044 0.000 0.891 195 L HN 0.368 nan 8.230 nan 0.000 0.432 196 H N 0.088 119.091 119.070 -0.113 0.000 2.423 196 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 196 H C 2.122 177.333 175.328 -0.194 0.000 1.075 196 H CA 1.370 57.346 56.048 -0.121 0.000 1.342 196 H CB 0.119 29.814 29.762 -0.110 0.000 1.395 196 H HN 0.180 nan 8.280 nan 0.000 0.530 197 L N -1.308 119.663 121.223 -0.419 0.000 2.095 197 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 197 L C 0.931 177.294 176.870 -0.845 0.000 1.080 197 L CA 0.916 55.232 54.840 -0.873 0.000 0.759 197 L CB -0.003 41.143 42.059 -1.522 0.000 0.914 197 L HN 0.279 nan 8.230 nan 0.000 0.439 198 F N -1.149 118.652 119.950 -0.249 0.000 2.798 198 F HA 0.430 4.957 4.527 -0.000 0.000 0.328 198 F C 1.261 177.025 175.800 -0.059 0.000 1.098 198 F CA 0.111 57.937 58.000 -0.290 0.000 1.172 198 F CB -0.126 38.436 39.000 -0.729 0.000 1.072 198 F HN 0.068 nan 8.300 nan 0.000 0.555 199 G N 1.161 110.045 108.800 0.141 0.000 2.593 199 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 199 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 199 G C -0.275 174.798 174.900 0.287 0.000 1.312 199 G CA -0.723 44.480 45.100 0.171 0.000 0.896 199 G HN -0.069 nan 8.290 nan 0.000 0.574 200 M N 2.354 122.061 119.600 0.178 0.000 2.277 200 M HA 0.372 4.852 4.480 -0.000 0.000 0.350 200 M C -1.379 174.882 176.300 -0.065 0.000 1.180 200 M CA -1.705 53.636 55.300 0.069 0.000 1.103 200 M CB 0.728 33.338 32.600 0.016 0.000 1.577 200 M HN 0.564 nan 8.290 nan 0.000 0.459 201 P HA 0.288 nan 4.420 nan 0.000 0.279 201 P C 0.021 177.129 177.300 -0.319 0.000 1.282 201 P CA -0.341 62.316 63.100 -0.740 0.000 0.788 201 P CB 1.235 32.390 31.700 -0.909 0.000 1.139 202 K N -0.589 119.650 120.400 -0.269 0.000 2.031 202 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 202 K C 0.959 177.490 176.600 -0.114 0.000 1.049 202 K CA 1.205 57.411 56.287 -0.135 0.000 0.939 202 K CB -0.117 32.327 32.500 -0.093 0.000 0.717 202 K HN 0.565 nan 8.250 nan 0.000 0.438 203 A N 0.126 122.867 122.820 -0.132 0.000 2.602 203 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 203 A C -1.567 175.966 177.584 -0.086 0.000 1.114 203 A CA -0.716 51.270 52.037 -0.084 0.000 0.683 203 A CB 1.809 20.778 19.000 -0.053 0.000 1.281 203 A HN -0.106 nan 8.150 nan 0.000 0.416 204 V N 0.672 120.556 119.914 -0.048 0.000 2.577 204 V HA 0.656 4.776 4.120 -0.000 0.000 0.303 204 V C -0.550 175.544 176.094 0.001 0.000 1.042 204 V CA -0.383 61.900 62.300 -0.029 0.000 0.872 204 V CB 1.944 33.747 31.823 -0.033 0.000 0.998 204 V HN 0.920 nan 8.190 nan 0.000 0.423 205 T N 3.991 118.561 114.554 0.027 0.000 2.786 205 T HA 0.824 5.174 4.350 -0.000 0.000 0.283 205 T C -0.191 174.562 174.700 0.088 0.000 0.992 205 T CA -0.305 61.825 62.100 0.050 0.000 0.954 205 T CB 1.620 70.521 68.868 0.055 0.000 0.934 205 T HN 1.023 nan 8.240 nan 0.000 0.440 206 A N 3.299 126.172 122.820 0.088 0.000 2.498 206 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 206 A C -0.950 176.718 177.584 0.140 0.000 1.075 206 A CA -0.899 51.213 52.037 0.125 0.000 0.714 206 A CB 1.553 20.605 19.000 0.087 0.000 1.299 206 A HN 0.620 nan 8.150 nan 0.000 0.407 207 N N 0.452 119.277 118.700 0.208 0.000 2.448 207 N HA 0.588 5.328 4.740 -0.000 0.000 0.279 207 N C -1.666 174.025 175.510 0.303 0.000 1.025 207 N CA -0.142 53.044 53.050 0.226 0.000 0.898 207 N CB 1.652 40.285 38.487 0.244 0.000 1.303 207 N HN 0.428 nan 8.380 nan 0.000 0.495 208 V N 4.315 124.372 119.914 0.239 0.000 2.656 208 V HA 0.700 4.820 4.120 -0.000 0.000 0.307 208 V C 0.100 176.328 176.094 0.224 0.000 1.051 208 V CA -0.732 61.725 62.300 0.262 0.000 0.893 208 V CB 1.279 33.200 31.823 0.163 0.000 0.999 208 V HN 0.816 nan 8.190 nan 0.000 0.426 209 M N 2.671 122.430 119.600 0.266 0.000 3.084 209 M HA 0.950 5.430 4.480 -0.000 0.000 0.273 209 M C -1.367 175.019 176.300 0.144 0.000 1.242 209 M CA -0.864 54.527 55.300 0.153 0.000 0.819 209 M CB 2.239 34.881 32.600 0.070 0.000 1.625 209 M HN 0.605 nan 8.290 nan 0.000 0.493 210 A N 0.914 123.780 122.820 0.076 0.000 2.256 210 A HA 0.464 4.784 4.320 -0.000 0.000 0.317 210 A C 0.163 177.756 177.584 0.015 0.000 1.318 210 A CA -0.489 51.583 52.037 0.059 0.000 0.894 210 A CB 1.071 20.096 19.000 0.042 0.000 1.165 210 A HN 0.957 nan 8.150 nan 0.000 0.525 211 Q N 1.450 121.257 119.800 0.013 0.000 2.250 211 Q HA 0.050 4.390 4.340 -0.000 0.000 0.200 211 Q C 0.574 176.560 176.000 -0.023 0.000 0.941 211 Q CA 0.553 56.332 55.803 -0.041 0.000 0.872 211 Q CB 0.178 28.884 28.738 -0.054 0.000 0.965 211 Q HN 0.816 nan 8.270 nan 0.000 0.480 212 R N 0.660 121.157 120.500 -0.004 0.000 2.641 212 R HA -0.040 4.300 4.340 -0.000 0.000 0.269 212 R C 0.913 177.206 176.300 -0.012 0.000 1.074 212 R CA -0.217 55.876 56.100 -0.012 0.000 1.133 212 R CB 0.439 30.730 30.300 -0.015 0.000 1.029 212 R HN 0.094 nan 8.270 nan 0.000 0.488 213 E N 1.875 122.066 120.200 -0.015 0.000 2.086 213 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 213 E C -0.096 176.499 176.600 -0.008 0.000 1.027 213 E CA 1.993 58.386 56.400 -0.011 0.000 0.830 213 E CB -0.020 29.674 29.700 -0.010 0.000 0.751 213 E HN 0.590 nan 8.360 nan 0.000 0.456 214 N N -0.820 117.877 118.700 -0.006 0.000 2.553 214 N HA 0.405 5.145 4.740 -0.000 0.000 0.298 214 N C -1.514 173.997 175.510 0.001 0.000 1.596 214 N CA 0.135 53.183 53.050 -0.003 0.000 0.910 214 N CB 1.446 39.931 38.487 -0.003 0.000 1.336 214 N HN 0.202 nan 8.380 nan 0.000 0.497 215 A N 0.094 122.916 122.820 0.003 0.000 2.295 215 A HA 0.477 4.797 4.320 -0.000 0.000 0.318 215 A C 0.564 178.156 177.584 0.015 0.000 1.134 215 A CA -0.328 51.715 52.037 0.010 0.000 0.827 215 A CB 1.029 20.038 19.000 0.015 0.000 1.136 215 A HN 0.356 nan 8.150 nan 0.000 0.493 216 E N -0.213 119.998 120.200 0.019 0.000 2.419 216 E HA 0.067 4.417 4.350 -0.000 0.000 0.197 216 E C 0.382 177.002 176.600 0.033 0.000 0.920 216 E CA 0.647 57.060 56.400 0.021 0.000 1.085 216 E CB -0.183 29.526 29.700 0.015 0.000 1.084 216 E HN 0.809 nan 8.360 nan 0.000 0.490 217 T N 0.428 115.003 114.554 0.036 0.000 2.900 217 T HA 0.214 4.564 4.350 -0.000 0.000 0.307 217 T C 0.625 175.369 174.700 0.073 0.000 1.065 217 T CA -0.741 61.391 62.100 0.052 0.000 1.105 217 T CB 1.173 70.068 68.868 0.046 0.000 0.979 217 T HN -0.152 nan 8.240 nan 0.000 0.544 218 V N 3.539 123.511 119.914 0.097 0.000 2.557 218 V HA 0.099 4.219 4.120 -0.000 0.000 0.301 218 V C 1.051 177.227 176.094 0.136 0.000 1.026 218 V CA 0.713 63.090 62.300 0.129 0.000 1.137 218 V CB 0.023 31.934 31.823 0.146 0.000 0.917 218 V HN 1.158 nan 8.190 nan 0.000 0.484 219 D N 2.663 123.154 120.400 0.152 0.000 2.527 219 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 219 D C -0.360 176.050 176.300 0.183 0.000 1.217 219 D CA -0.166 53.916 54.000 0.138 0.000 0.819 219 D CB 0.169 41.022 40.800 0.088 0.000 1.061 219 D HN 0.447 nan 8.370 nan 0.000 0.515 220 Y N 1.036 121.376 120.300 0.067 0.000 2.441 220 Y HA 0.517 5.067 4.550 -0.000 0.000 0.334 220 Y C -2.173 173.794 175.900 0.112 0.000 1.061 220 Y CA -1.616 56.488 58.100 0.006 0.000 1.032 220 Y CB 1.236 39.703 38.460 0.012 0.000 1.266 220 Y HN -0.093 nan 8.280 nan 0.000 0.441 221 F N 3.984 123.682 119.950 -0.420 0.000 2.588 221 F HA 0.629 5.156 4.527 -0.000 0.000 0.310 221 F C -1.799 173.796 175.800 -0.342 0.000 1.082 221 F CA -0.867 56.983 58.000 -0.249 0.000 0.929 221 F CB 1.807 40.734 39.000 -0.122 0.000 1.254 221 F HN 0.607 nan 8.300 nan 0.000 0.455 222 H N 3.977 123.066 119.070 0.031 0.000 3.013 222 H HA 0.583 5.139 4.556 -0.000 0.000 0.326 222 H C -2.215 173.209 175.328 0.160 0.000 0.973 222 H CA -0.540 55.550 56.048 0.069 0.000 1.369 222 H CB 1.868 31.643 29.762 0.023 0.000 1.598 222 H HN 0.762 nan 8.280 nan 0.000 0.518 223 L N 3.819 125.065 121.223 0.038 0.000 2.341 223 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 223 L C 0.174 177.067 176.870 0.039 0.000 1.005 223 L CA -0.237 54.650 54.840 0.078 0.000 0.818 223 L CB 2.196 44.295 42.059 0.067 0.000 1.259 223 L HN 0.543 nan 8.230 nan 0.000 0.418 224 T N 4.366 118.975 114.554 0.091 0.000 2.791 224 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 224 T C -0.670 174.067 174.700 0.061 0.000 0.999 224 T CA -0.350 61.807 62.100 0.094 0.000 0.952 224 T CB 0.607 69.546 68.868 0.117 0.000 0.938 224 T HN 0.081 nan 8.240 nan 0.000 0.444 225 L N 3.966 125.236 121.223 0.079 0.000 2.264 225 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 225 L C 0.322 177.162 176.870 -0.050 0.000 1.044 225 L CA -0.534 54.301 54.840 -0.008 0.000 0.807 225 L CB 1.009 43.100 42.059 0.055 0.000 1.192 225 L HN 0.526 nan 8.230 nan 0.000 0.425 226 D N 2.482 122.782 120.400 -0.167 0.000 2.339 226 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 226 D C -0.577 175.584 176.300 -0.232 0.000 1.183 226 D CA 0.105 54.039 54.000 -0.111 0.000 0.859 226 D CB 0.374 41.130 40.800 -0.073 0.000 1.067 226 D HN 0.344 nan 8.370 nan 0.000 0.484 227 Y N 2.785 123.059 120.300 -0.044 0.000 2.734 227 Y HA 0.373 4.923 4.550 -0.000 0.000 0.278 227 Y C 1.490 177.356 175.900 -0.056 0.000 1.108 227 Y CA 0.078 58.140 58.100 -0.064 0.000 1.211 227 Y CB 0.813 39.191 38.460 -0.136 0.000 1.182 227 Y HN 0.686 nan 8.280 nan 0.000 0.547 228 G N 1.099 109.941 108.800 0.072 0.000 2.523 228 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.271 228 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.271 228 G C 1.299 176.223 174.900 0.040 0.000 1.146 228 G CA 0.425 45.551 45.100 0.044 0.000 0.961 228 G HN 0.376 nan 8.290 nan 0.000 0.549 229 K N 0.201 120.617 120.400 0.027 0.000 2.160 229 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 229 K C 1.514 178.120 176.600 0.010 0.000 1.047 229 K CA 1.584 57.881 56.287 0.017 0.000 0.930 229 K CB -0.283 32.222 32.500 0.009 0.000 0.720 229 K HN 0.728 nan 8.250 nan 0.000 0.450 230 L N 2.326 123.544 121.223 -0.008 0.000 2.331 230 L HA 0.146 4.486 4.340 -0.000 0.000 0.278 230 L C -1.102 175.782 176.870 0.024 0.000 1.106 230 L CA 0.216 55.014 54.840 -0.070 0.000 0.824 230 L CB 1.297 43.192 42.059 -0.274 0.000 1.142 230 L HN 0.108 nan 8.230 nan 0.000 0.443 231 Q N 4.573 124.388 119.800 0.026 0.000 2.340 231 Q HA 0.686 5.026 4.340 -0.000 0.000 0.268 231 Q C -1.127 174.946 176.000 0.122 0.000 1.031 231 Q CA -0.534 55.330 55.803 0.102 0.000 0.804 231 Q CB 2.048 30.841 28.738 0.093 0.000 1.286 231 Q HN 0.847 nan 8.270 nan 0.000 0.448 232 A N 4.024 126.970 122.820 0.211 0.000 2.303 232 A HA 0.740 5.060 4.320 -0.000 0.000 0.320 232 A C -0.537 177.185 177.584 0.230 0.000 1.192 232 A CA -0.575 51.629 52.037 0.278 0.000 0.821 232 A CB 0.659 19.888 19.000 0.382 0.000 1.188 232 A HN 0.559 nan 8.150 nan 0.000 0.492 233 I N 3.432 124.121 120.570 0.200 0.000 2.389 233 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 233 I C -0.847 175.347 176.117 0.129 0.000 0.999 233 I CA -0.298 61.076 61.300 0.124 0.000 1.129 233 I CB 0.985 39.056 38.000 0.117 0.000 1.288 233 I HN 0.500 nan 8.210 nan 0.000 0.444 234 L N 8.091 129.366 121.223 0.086 0.000 2.381 234 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 234 L C -0.901 176.064 176.870 0.159 0.000 0.988 234 L CA -0.766 54.140 54.840 0.111 0.000 0.824 234 L CB 1.739 43.889 42.059 0.151 0.000 1.263 234 L HN 0.595 nan 8.230 nan 0.000 0.410 235 Y N 0.564 120.807 120.300 -0.095 0.000 2.670 235 Y HA 0.953 5.503 4.550 -0.000 0.000 0.334 235 Y C -0.405 175.050 175.900 -0.743 0.000 1.185 235 Y CA -1.296 56.527 58.100 -0.462 0.000 1.053 235 Y CB 2.173 40.364 38.460 -0.448 0.000 1.298 235 Y HN 0.566 nan 8.280 nan 0.000 0.459 236 G N -0.229 107.898 108.800 -1.123 0.000 2.657 236 G HA2 0.521 4.481 3.960 -0.000 0.000 0.303 236 G HA3 0.521 4.481 3.960 -0.000 0.000 0.303 236 G C -1.309 173.165 174.900 -0.711 0.000 1.457 236 G CA -0.103 44.468 45.100 -0.882 0.000 0.982 236 G HN 1.191 nan 8.290 nan 0.000 0.583 237 G N -0.557 108.102 108.800 -0.235 0.000 2.735 237 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 237 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 237 G C 0.358 175.281 174.900 0.038 0.000 1.279 237 G CA 0.019 45.123 45.100 0.006 0.000 1.019 237 G HN 0.911 nan 8.290 nan 0.000 0.497 238 S N -0.893 114.860 115.700 0.087 0.000 2.666 238 S HA 0.217 4.687 4.470 -0.000 0.000 0.239 238 S C 0.563 175.169 174.600 0.010 0.000 1.031 238 S CA -0.156 58.071 58.200 0.046 0.000 1.015 238 S CB 0.130 63.347 63.200 0.029 0.000 0.981 238 S HN 0.442 nan 8.310 nan 0.000 0.547 239 I N 1.842 122.452 120.570 0.068 0.000 2.997 239 I HA 0.335 4.505 4.170 -0.000 0.000 0.329 239 I C -0.932 175.339 176.117 0.257 0.000 1.367 239 I CA -0.172 61.183 61.300 0.090 0.000 0.902 239 I CB 0.956 38.988 38.000 0.054 0.000 2.104 239 I HN -0.129 nan 8.210 nan 0.000 0.581 240 V N 3.860 123.961 119.914 0.313 0.000 2.284 240 V HA 0.249 4.369 4.120 -0.000 0.000 0.274 240 V C -1.509 174.738 176.094 0.255 0.000 1.023 240 V CA -1.085 61.366 62.300 0.251 0.000 0.808 240 V CB 1.416 33.338 31.823 0.165 0.000 1.035 240 V HN 0.202 nan 8.190 nan 0.000 0.445 241 P HA -0.011 nan 4.420 nan 0.000 0.218 241 P C 0.326 177.575 177.300 -0.085 0.000 1.149 241 P CA 1.093 64.051 63.100 -0.237 0.000 0.817 241 P CB 0.405 31.928 31.700 -0.295 0.000 0.785 242 A N -0.660 122.163 122.820 0.005 0.000 2.381 242 A HA 0.480 4.800 4.320 -0.000 0.000 0.299 242 A C -0.770 176.865 177.584 0.084 0.000 1.049 242 A CA -0.658 51.403 52.037 0.039 0.000 0.715 242 A CB 0.768 19.785 19.000 0.029 0.000 1.222 242 A HN -0.151 nan 8.150 nan 0.000 0.428 243 N N 1.605 120.369 118.700 0.107 0.000 2.514 243 N HA 0.390 5.130 4.740 -0.000 0.000 0.277 243 N C 0.885 176.498 175.510 0.172 0.000 1.126 243 N CA 0.592 53.705 53.050 0.105 0.000 0.978 243 N CB 1.512 40.042 38.487 0.071 0.000 1.106 243 N HN 0.821 nan 8.380 nan 0.000 0.461 244 G N 1.916 110.772 108.800 0.092 0.000 2.441 244 G HA2 0.187 4.147 3.960 -0.000 0.000 0.258 244 G HA3 0.187 4.147 3.960 -0.000 0.000 0.258 244 G C -2.370 172.316 174.900 -0.358 0.000 1.487 244 G CA -0.459 44.659 45.100 0.030 0.000 1.058 244 G HN 0.360 nan 8.290 nan 0.000 0.552 245 P HA 0.258 nan 4.420 nan 0.000 0.279 245 P C 0.496 177.502 177.300 -0.491 0.000 1.239 245 P CA -0.439 62.103 63.100 -0.930 0.000 0.789 245 P CB 1.486 32.776 31.700 -0.684 0.000 0.933 246 R N 2.182 122.428 120.500 -0.423 0.000 2.075 246 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 246 R C -0.128 175.758 176.300 -0.690 0.000 1.126 246 R CA 1.477 57.274 56.100 -0.506 0.000 0.963 246 R CB -0.101 29.931 30.300 -0.447 0.000 0.858 246 R HN 0.462 nan 8.270 nan 0.000 0.435 247 Y N 0.090 120.236 120.300 -0.258 0.000 2.393 247 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 247 Y C -0.687 175.056 175.900 -0.262 0.000 0.988 247 Y CA -0.801 57.151 58.100 -0.247 0.000 1.078 247 Y CB 2.199 40.592 38.460 -0.112 0.000 1.203 247 Y HN -0.017 nan 8.280 nan 0.000 0.453 248 Q N 4.407 124.128 119.800 -0.131 0.000 2.290 248 Q HA 0.607 4.947 4.340 -0.000 0.000 0.269 248 Q C -1.462 174.342 176.000 -0.327 0.000 1.016 248 Q CA -0.444 55.237 55.803 -0.204 0.000 0.754 248 Q CB 2.591 31.232 28.738 -0.161 0.000 1.247 248 Q HN 0.638 nan 8.270 nan 0.000 0.451 249 I N 2.973 123.368 120.570 -0.292 0.000 2.478 249 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 249 I C -0.929 175.100 176.117 -0.146 0.000 1.042 249 I CA -0.821 60.396 61.300 -0.138 0.000 1.067 249 I CB 1.348 39.460 38.000 0.186 0.000 1.233 249 I HN 0.495 nan 8.210 nan 0.000 0.431 250 H N 4.841 123.998 119.070 0.144 0.000 2.646 250 H HA 0.613 5.169 4.556 -0.000 0.000 0.328 250 H C 0.109 175.488 175.328 0.085 0.000 0.998 250 H CA -0.667 55.442 56.048 0.102 0.000 1.225 250 H CB 1.923 31.730 29.762 0.075 0.000 1.457 250 H HN 0.777 nan 8.280 nan 0.000 0.505 251 G N 1.021 109.934 108.800 0.188 0.000 2.938 251 G HA2 0.254 4.214 3.960 -0.000 0.000 0.258 251 G HA3 0.254 4.214 3.960 -0.000 0.000 0.258 251 G C 0.841 175.793 174.900 0.087 0.000 1.356 251 G CA -0.769 44.399 45.100 0.112 0.000 1.052 251 G HN 0.504 nan 8.290 nan 0.000 0.550 252 K N -1.420 119.013 120.400 0.056 0.000 2.217 252 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 252 K C 0.446 177.068 176.600 0.036 0.000 1.051 252 K CA 1.683 57.993 56.287 0.039 0.000 0.952 252 K CB 0.271 32.786 32.500 0.026 0.000 0.736 252 K HN 0.218 nan 8.250 nan 0.000 0.453 253 D N 0.104 120.529 120.400 0.042 0.000 2.489 253 D HA 0.063 4.703 4.640 -0.000 0.000 0.231 253 D C -0.200 176.131 176.300 0.051 0.000 1.114 253 D CA 0.426 54.448 54.000 0.037 0.000 0.842 253 D CB 1.218 42.035 40.800 0.028 0.000 1.133 253 D HN 0.317 nan 8.370 nan 0.000 0.506 254 S N -1.182 114.563 115.700 0.074 0.000 2.565 254 S HA 0.694 5.164 4.470 -0.000 0.000 0.269 254 S C -0.943 173.753 174.600 0.159 0.000 1.153 254 S CA -0.605 57.654 58.200 0.099 0.000 0.835 254 S CB 2.453 65.701 63.200 0.081 0.000 1.122 254 S HN -0.194 nan 8.310 nan 0.000 0.462 255 S N 0.795 116.612 115.700 0.196 0.000 2.542 255 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 255 S C -1.830 172.942 174.600 0.287 0.000 1.089 255 S CA -0.552 57.819 58.200 0.284 0.000 0.961 255 S CB 1.160 64.558 63.200 0.330 0.000 1.062 255 S HN 0.692 nan 8.310 nan 0.000 0.483 256 F N 3.892 123.885 119.950 0.071 0.000 2.539 256 F HA 0.593 5.120 4.527 -0.000 0.000 0.328 256 F C -1.467 174.352 175.800 0.033 0.000 1.148 256 F CA -0.903 57.122 58.000 0.041 0.000 0.940 256 F CB 0.588 39.592 39.000 0.006 0.000 1.194 256 F HN 0.307 nan 8.300 nan 0.000 0.438 257 I N 5.933 126.274 120.570 -0.381 0.000 2.378 257 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 257 I C -0.675 175.154 176.117 -0.480 0.000 0.992 257 I CA -0.746 60.369 61.300 -0.308 0.000 1.154 257 I CB 1.514 39.453 38.000 -0.101 0.000 1.315 257 I HN 0.601 nan 8.210 nan 0.000 0.448 258 K N 5.695 125.888 120.400 -0.345 0.000 2.535 258 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 258 K C -1.709 174.842 176.600 -0.082 0.000 0.942 258 K CA -0.562 55.614 56.287 -0.185 0.000 0.798 258 K CB 2.116 34.497 32.500 -0.198 0.000 1.267 258 K HN 0.339 nan 8.250 nan 0.000 0.434 259 Y N 1.069 121.407 120.300 0.063 0.000 2.374 259 Y HA 0.570 5.120 4.550 -0.000 0.000 0.322 259 Y C 1.050 177.053 175.900 0.172 0.000 1.275 259 Y CA 0.884 59.066 58.100 0.136 0.000 1.307 259 Y CB 1.861 40.467 38.460 0.243 0.000 1.282 259 Y HN 0.884 nan 8.280 nan 0.000 0.509 260 G N 0.835 109.750 108.800 0.191 0.000 2.663 260 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 260 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 260 G C -1.832 172.983 174.900 -0.141 0.000 1.288 260 G CA -0.633 44.386 45.100 -0.135 0.000 0.836 260 G HN 0.743 nan 8.290 nan 0.000 0.584 261 I N 0.080 120.513 120.570 -0.228 0.000 2.785 261 I HA 0.488 4.658 4.170 -0.000 0.000 0.302 261 I C 0.211 176.235 176.117 -0.156 0.000 1.069 261 I CA -1.066 60.121 61.300 -0.188 0.000 1.045 261 I CB 1.674 39.541 38.000 -0.222 0.000 1.236 261 I HN 0.822 nan 8.210 nan 0.000 0.429 262 D N 4.009 124.341 120.400 -0.113 0.000 2.443 262 D HA 0.024 4.664 4.640 -0.000 0.000 0.239 262 D C 0.626 176.823 176.300 -0.172 0.000 1.136 262 D CA 0.384 54.310 54.000 -0.123 0.000 0.879 262 D CB 1.704 42.447 40.800 -0.095 0.000 1.195 262 D HN 0.766 nan 8.370 nan 0.000 0.443 263 G N 2.450 111.118 108.800 -0.220 0.000 3.088 263 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 263 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 263 G C 1.278 175.993 174.900 -0.309 0.000 1.159 263 G CA -0.014 44.945 45.100 -0.235 0.000 0.760 263 G HN 0.547 nan 8.290 nan 0.000 0.550 264 Q N 0.262 119.824 119.800 -0.398 0.000 2.061 264 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 264 Q C 2.185 178.146 176.000 -0.065 0.000 0.984 264 Q CA 1.370 56.915 55.803 -0.429 0.000 0.846 264 Q CB -0.061 28.278 28.738 -0.665 0.000 0.902 264 Q HN 0.527 nan 8.270 nan 0.000 0.421 265 E N 0.354 120.560 120.200 0.009 0.000 2.153 265 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 265 E C 1.445 178.169 176.600 0.207 0.000 0.988 265 E CA 0.955 57.448 56.400 0.154 0.000 0.811 265 E CB 0.096 29.792 29.700 -0.007 0.000 0.746 265 E HN 0.342 nan 8.360 nan 0.000 0.466 266 D N 0.208 120.652 120.400 0.073 0.000 2.149 266 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 266 D C 1.818 178.152 176.300 0.057 0.000 0.972 266 D CA 1.017 55.053 54.000 0.060 0.000 0.835 266 D CB -0.133 40.664 40.800 -0.005 0.000 0.966 266 D HN 0.131 nan 8.370 nan 0.000 0.476 267 A N 0.710 123.530 122.820 -0.000 0.000 1.898 267 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 267 A C 2.375 180.091 177.584 0.220 0.000 1.181 267 A CA 0.806 52.853 52.037 0.016 0.000 0.620 267 A CB -0.748 18.076 19.000 -0.293 0.000 0.819 267 A HN 0.172 nan 8.150 nan 0.000 0.442 268 L N -0.993 120.427 121.223 0.329 0.000 2.017 268 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 268 L C 2.834 179.828 176.870 0.207 0.000 1.073 268 L CA 1.620 56.669 54.840 0.349 0.000 0.745 268 L CB -0.478 41.852 42.059 0.453 0.000 0.894 268 L HN 0.331 nan 8.230 nan 0.000 0.432 269 R N -0.175 120.440 120.500 0.192 0.000 2.139 269 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 269 R C 2.106 178.452 176.300 0.076 0.000 1.145 269 R CA 1.361 57.525 56.100 0.107 0.000 0.976 269 R CB -0.450 29.921 30.300 0.118 0.000 0.866 269 R HN 0.373 nan 8.270 nan 0.000 0.449 270 A N -0.194 122.679 122.820 0.089 0.000 2.235 270 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 270 A C 1.383 179.010 177.584 0.072 0.000 1.172 270 A CA 0.793 52.871 52.037 0.068 0.000 0.786 270 A CB -0.091 18.944 19.000 0.060 0.000 0.804 270 A HN 0.469 nan 8.150 nan 0.000 0.479 271 G N -0.867 107.986 108.800 0.087 0.000 2.143 271 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 271 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 271 G C 0.274 175.233 174.900 0.098 0.000 0.981 271 G CA 0.306 45.450 45.100 0.073 0.000 0.665 271 G HN 0.629 nan 8.290 nan 0.000 0.528 272 R N 0.071 120.669 120.500 0.163 0.000 2.459 272 R HA 0.599 4.939 4.340 -0.000 0.000 0.281 272 R C 0.303 176.753 176.300 0.250 0.000 1.050 272 R CA -0.080 56.154 56.100 0.224 0.000 1.055 272 R CB 0.695 31.175 30.300 0.299 0.000 1.045 272 R HN 0.291 nan 8.270 nan 0.000 0.495 273 K N 2.049 122.522 120.400 0.121 0.000 2.281 273 K HA 0.390 4.710 4.320 -0.000 0.000 0.242 273 K C -2.588 173.770 176.600 -0.403 0.000 0.971 273 K CA -2.055 54.146 56.287 -0.142 0.000 0.834 273 K CB 1.599 34.038 32.500 -0.101 0.000 1.181 273 K HN 0.240 nan 8.250 nan 0.000 0.435 274 P HA 0.075 nan 4.420 nan 0.000 0.269 274 P C -0.751 176.354 177.300 -0.324 0.000 1.252 274 P CA 0.310 62.831 63.100 -0.964 0.000 0.780 274 P CB 0.644 31.636 31.700 -1.179 0.000 0.829 275 E N 1.320 121.459 120.200 -0.102 0.000 2.489 275 E HA 0.034 4.384 4.350 -0.000 0.000 0.208 275 E C -0.019 176.597 176.600 0.025 0.000 0.814 275 E CA 0.159 56.544 56.400 -0.024 0.000 1.348 275 E CB 0.552 30.258 29.700 0.011 0.000 1.334 275 E HN 0.548 nan 8.360 nan 0.000 0.672 276 D N -1.111 119.337 120.400 0.080 0.000 2.958 276 D HA 0.109 4.749 4.640 -0.000 0.000 0.306 276 D C 0.269 176.643 176.300 0.124 0.000 1.226 276 D CA -0.502 53.552 54.000 0.089 0.000 1.032 276 D CB 0.012 40.864 40.800 0.087 0.000 1.400 276 D HN -0.347 nan 8.370 nan 0.000 0.587 277 D N -0.718 119.746 120.400 0.106 0.000 2.277 277 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 277 D C 1.679 178.057 176.300 0.130 0.000 0.962 277 D CA 1.266 55.332 54.000 0.110 0.000 0.865 277 D CB -0.025 40.821 40.800 0.076 0.000 0.939 277 D HN 0.387 nan 8.370 nan 0.000 0.510 278 S N -0.407 115.373 115.700 0.133 0.000 2.515 278 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 278 S C 0.790 175.469 174.600 0.132 0.000 0.987 278 S CA -0.400 57.868 58.200 0.113 0.000 0.936 278 S CB -0.408 62.849 63.200 0.094 0.000 0.766 278 S HN 0.303 nan 8.310 nan 0.000 0.528 279 W N 2.222 123.535 121.300 0.022 0.000 2.210 279 W HA 0.368 5.028 4.660 -0.000 0.000 0.330 279 W C 1.081 177.600 176.519 0.001 0.000 1.334 279 W CA 1.125 58.477 57.345 0.011 0.000 1.227 279 W CB 0.069 29.538 29.460 0.015 0.000 1.178 279 W HN 0.540 nan 8.180 nan 0.000 0.560 280 G N 3.180 111.499 108.800 -0.802 0.000 2.179 280 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 280 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 280 G C 0.273 175.033 174.900 -0.233 0.000 0.977 280 G CA 0.215 44.993 45.100 -0.537 0.000 0.641 280 G HN 1.169 nan 8.290 nan 0.000 0.533 281 A N -0.105 122.623 122.820 -0.154 0.000 2.520 281 A HA 0.482 4.802 4.320 -0.000 0.000 0.235 281 A C 0.558 178.132 177.584 -0.017 0.000 1.065 281 A CA 0.939 52.958 52.037 -0.031 0.000 0.764 281 A CB 0.297 19.303 19.000 0.010 0.000 1.002 281 A HN 0.397 nan 8.150 nan 0.000 0.502 282 D N 0.108 120.574 120.400 0.109 0.000 2.423 282 D HA 0.469 5.109 4.640 -0.000 0.000 0.255 282 D C -0.484 175.918 176.300 0.169 0.000 1.174 282 D CA -0.176 53.927 54.000 0.172 0.000 1.008 282 D CB 1.289 42.288 40.800 0.331 0.000 1.101 282 D HN 0.192 nan 8.370 nan 0.000 0.516 283 V N 3.224 123.201 119.914 0.105 0.000 2.394 283 V HA 0.187 4.307 4.120 -0.000 0.000 0.282 283 V C -1.401 174.507 176.094 -0.310 0.000 1.031 283 V CA -1.261 61.040 62.300 0.001 0.000 0.881 283 V CB 1.436 33.360 31.823 0.168 0.000 0.982 283 V HN 0.539 nan 8.190 nan 0.000 0.451 284 P HA -0.237 nan 4.420 nan 0.000 0.218 284 P C 1.542 178.432 177.300 -0.683 0.000 1.152 284 P CA 1.343 63.746 63.100 -1.162 0.000 0.857 284 P CB 0.353 31.727 31.700 -0.543 0.000 0.787 285 E N -1.469 118.468 120.200 -0.438 0.000 2.204 285 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 285 E C 0.787 177.022 176.600 -0.609 0.000 0.990 285 E CA 0.881 56.970 56.400 -0.518 0.000 0.821 285 E CB -0.326 28.999 29.700 -0.626 0.000 0.750 285 E HN 0.240 nan 8.360 nan 0.000 0.477 286 F N -0.312 119.542 119.950 -0.160 0.000 2.664 286 F HA 0.167 4.694 4.527 0.000 0.000 0.303 286 F C -0.040 175.837 175.800 0.128 0.000 1.092 286 F CA -0.506 57.487 58.000 -0.011 0.000 1.305 286 F CB 0.177 39.185 39.000 0.013 0.000 1.054 286 F HN -0.111 nan 8.300 nan 0.000 0.565 287 Y N 1.177 121.555 120.300 0.129 0.000 2.597 287 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 287 Y C 1.207 177.159 175.900 0.086 0.000 1.216 287 Y CA -0.805 57.365 58.100 0.117 0.000 1.463 287 Y CB -0.260 38.249 38.460 0.082 0.000 1.303 287 Y HN 0.031 nan 8.280 nan 0.000 0.576 288 G N 2.496 111.451 108.800 0.259 0.000 2.572 288 G HA2 0.364 4.324 3.960 -0.000 0.000 0.261 288 G HA3 0.364 4.324 3.960 -0.000 0.000 0.261 288 G C -0.786 174.115 174.900 0.001 0.000 1.197 288 G CA -0.858 44.201 45.100 -0.070 0.000 0.870 288 G HN 0.521 nan 8.290 nan 0.000 0.548 289 K N 0.247 120.522 120.400 -0.208 0.000 2.307 289 K HA 0.324 4.644 4.320 -0.000 0.000 0.263 289 K C -1.285 175.386 176.600 0.119 0.000 0.973 289 K CA -0.713 55.578 56.287 0.007 0.000 0.846 289 K CB 2.205 34.708 32.500 0.005 0.000 1.100 289 K HN 0.215 nan 8.250 nan 0.000 0.438 290 L N 2.761 124.135 121.223 0.252 0.000 2.265 290 L HA 0.273 4.613 4.340 -0.000 0.000 0.289 290 L C -0.738 176.223 176.870 0.151 0.000 1.033 290 L CA 0.244 55.251 54.840 0.278 0.000 0.814 290 L CB 1.437 43.638 42.059 0.237 0.000 1.203 290 L HN 0.492 nan 8.230 nan 0.000 0.423 291 T N 3.341 117.979 114.554 0.140 0.000 2.801 291 T HA 0.391 4.741 4.350 -0.000 0.000 0.306 291 T C -0.157 174.594 174.700 0.085 0.000 1.020 291 T CA -0.319 61.839 62.100 0.096 0.000 0.948 291 T CB 0.472 69.393 68.868 0.088 0.000 0.962 291 T HN 0.598 nan 8.240 nan 0.000 0.465 292 T N 4.762 119.354 114.554 0.063 0.000 2.771 292 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 292 T C 0.206 174.928 174.700 0.036 0.000 0.982 292 T CA -0.543 61.586 62.100 0.048 0.000 0.978 292 T CB 0.574 69.464 68.868 0.037 0.000 0.930 292 T HN 0.444 nan 8.240 nan 0.000 0.447 293 I N 4.250 124.839 120.570 0.032 0.000 2.330 293 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 293 I C 0.299 176.427 176.117 0.018 0.000 1.001 293 I CA -0.733 60.581 61.300 0.023 0.000 1.193 293 I CB 0.910 38.922 38.000 0.020 0.000 1.345 293 I HN 0.346 nan 8.210 nan 0.000 0.461 294 R N 5.253 125.762 120.500 0.014 0.000 2.422 294 R HA 0.535 4.875 4.340 -0.000 0.000 0.307 294 R C 0.410 176.715 176.300 0.009 0.000 1.004 294 R CA -0.308 55.798 56.100 0.011 0.000 0.882 294 R CB 1.778 32.084 30.300 0.010 0.000 1.164 294 R HN 0.941 nan 8.270 nan 0.000 0.489 295 G N 2.091 110.896 108.800 0.007 0.000 2.536 295 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.280 295 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.280 295 G C 0.446 175.350 174.900 0.006 0.000 1.152 295 G CA 0.430 45.533 45.100 0.006 0.000 0.970 295 G HN 0.629 nan 8.290 nan 0.000 0.549 296 S N 0.147 115.851 115.700 0.005 0.000 2.575 296 S HA 0.441 4.911 4.470 -0.000 0.000 0.237 296 S C 0.105 174.708 174.600 0.006 0.000 0.975 296 S CA 1.031 59.234 58.200 0.005 0.000 0.960 296 S CB 0.502 63.705 63.200 0.004 0.000 0.822 296 S HN 0.855 nan 8.310 nan 0.000 0.472 297 D N 2.233 122.638 120.400 0.008 0.000 2.295 297 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 297 D C -0.470 175.838 176.300 0.013 0.000 1.154 297 D CA -0.098 53.907 54.000 0.009 0.000 0.857 297 D CB 0.731 41.536 40.800 0.009 0.000 1.117 297 D HN 0.263 nan 8.370 nan 0.000 0.468 298 K N 3.664 124.072 120.400 0.014 0.000 2.367 298 K HA 0.268 4.588 4.320 -0.000 0.000 0.263 298 K C -0.894 175.719 176.600 0.021 0.000 1.000 298 K CA -0.883 55.416 56.287 0.019 0.000 0.891 298 K CB 0.743 33.253 32.500 0.017 0.000 1.117 298 K HN 0.290 nan 8.250 nan 0.000 0.443 299 K N 2.750 123.166 120.400 0.026 0.000 2.182 299 K HA 0.331 4.651 4.320 -0.000 0.000 0.262 299 K C -1.260 175.362 176.600 0.038 0.000 0.957 299 K CA -0.502 55.801 56.287 0.028 0.000 0.842 299 K CB 1.677 34.193 32.500 0.025 0.000 1.099 299 K HN 0.503 nan 8.250 nan 0.000 0.438 300 T N 3.735 118.311 114.554 0.038 0.000 2.786 300 T HA 0.278 4.628 4.350 -0.000 0.000 0.283 300 T C -1.201 173.530 174.700 0.051 0.000 0.992 300 T CA -0.770 61.359 62.100 0.049 0.000 0.954 300 T CB 1.083 69.976 68.868 0.042 0.000 0.934 300 T HN 0.541 nan 8.240 nan 0.000 0.440 301 E N 1.771 122.012 120.200 0.068 0.000 2.199 301 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 301 E C -0.611 176.047 176.600 0.096 0.000 0.899 301 E CA -0.933 55.510 56.400 0.070 0.000 0.772 301 E CB 1.459 31.196 29.700 0.061 0.000 1.155 301 E HN 0.333 nan 8.360 nan 0.000 0.408 302 T N 3.126 117.737 114.554 0.094 0.000 2.834 302 T HA 0.167 4.517 4.350 -0.000 0.000 0.298 302 T C 0.120 174.893 174.700 0.122 0.000 0.966 302 T CA -0.118 62.061 62.100 0.131 0.000 1.141 302 T CB 0.104 69.059 68.868 0.144 0.000 0.905 302 T HN 0.245 nan 8.240 nan 0.000 0.535 303 I N 6.449 127.109 120.570 0.150 0.000 2.359 303 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 303 I C -2.257 173.764 176.117 -0.159 0.000 1.018 303 I CA -3.436 57.897 61.300 0.053 0.000 1.173 303 I CB 0.887 38.975 38.000 0.146 0.000 1.326 303 I HN 0.296 nan 8.210 nan 0.000 0.462 304 P HA 0.066 nan 4.420 nan 0.000 0.263 304 P C -0.105 176.827 177.300 -0.613 0.000 1.195 304 P CA 0.298 62.788 63.100 -1.017 0.000 0.762 304 P CB 0.414 31.792 31.700 -0.536 0.000 0.799 305 S N 1.717 117.047 115.700 -0.616 0.000 2.572 305 S HA 0.132 4.602 4.470 -0.000 0.000 0.279 305 S C 0.398 174.924 174.600 -0.123 0.000 1.341 305 S CA -0.665 57.430 58.200 -0.175 0.000 1.043 305 S CB 0.293 63.506 63.200 0.023 0.000 0.887 305 S HN 0.178 nan 8.310 nan 0.000 0.516 306 V N 3.900 123.768 119.914 -0.076 0.000 2.572 306 V HA 0.043 4.163 4.120 -0.000 0.000 0.291 306 V C 0.531 176.628 176.094 0.006 0.000 1.039 306 V CA -0.661 61.618 62.300 -0.036 0.000 1.055 306 V CB -0.116 31.685 31.823 -0.036 0.000 0.969 306 V HN 0.728 nan 8.190 nan 0.000 0.482 307 N N 3.130 121.846 118.700 0.027 0.000 2.294 307 N HA 0.106 4.846 4.740 -0.000 0.000 0.248 307 N C 0.584 176.137 175.510 0.071 0.000 1.242 307 N CA 0.834 53.910 53.050 0.043 0.000 0.848 307 N CB 0.355 38.887 38.487 0.075 0.000 1.084 307 N HN 0.936 nan 8.380 nan 0.000 0.457 308 G N 0.003 108.814 108.800 0.018 0.000 2.432 308 G HA2 0.242 4.202 3.960 -0.000 0.000 0.239 308 G HA3 0.242 4.202 3.960 -0.000 0.000 0.239 308 G C 0.019 175.032 174.900 0.188 0.000 1.291 308 G CA -0.252 44.870 45.100 0.036 0.000 0.863 308 G HN 0.432 nan 8.290 nan 0.000 0.560 309 S N 1.222 117.104 115.700 0.305 0.000 2.569 309 S HA 0.216 4.686 4.470 -0.000 0.000 0.215 309 S C 0.767 175.580 174.600 0.355 0.000 1.096 309 S CA -0.592 57.812 58.200 0.342 0.000 1.183 309 S CB -0.361 63.022 63.200 0.305 0.000 1.324 309 S HN 0.519 nan 8.310 nan 0.000 0.421 310 Y N 1.164 121.613 120.300 0.248 0.000 2.181 310 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 310 Y C 1.975 177.888 175.900 0.021 0.000 1.179 310 Y CA 0.817 58.993 58.100 0.128 0.000 1.179 310 Y CB -0.639 37.956 38.460 0.225 0.000 0.973 310 Y HN 0.461 nan 8.280 nan 0.000 0.519 311 L N -0.696 120.643 121.223 0.194 0.000 2.129 311 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 311 L C 2.174 179.043 176.870 -0.003 0.000 1.087 311 L CA 1.896 56.794 54.840 0.096 0.000 0.757 311 L CB -0.942 41.131 42.059 0.023 0.000 0.896 311 L HN 0.241 nan 8.230 nan 0.000 0.434 312 T N -1.345 113.106 114.554 -0.172 0.000 2.720 312 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 312 T C 1.596 175.995 174.700 -0.502 0.000 1.037 312 T CA 1.603 63.504 62.100 -0.332 0.000 1.144 312 T CB -0.439 68.146 68.868 -0.471 0.000 0.864 312 T HN 0.366 nan 8.240 nan 0.000 0.444 313 Y N 0.651 120.402 120.300 -0.916 0.000 2.097 313 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 313 Y C 2.092 177.765 175.900 -0.379 0.000 1.152 313 Y CA 1.363 58.936 58.100 -0.878 0.000 1.136 313 Y CB -0.447 37.513 38.460 -0.834 0.000 0.975 313 Y HN 0.194 nan 8.280 nan 0.000 0.498 314 Y N -0.064 120.234 120.300 -0.002 0.000 2.395 314 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 314 Y C 2.530 178.498 175.900 0.114 0.000 1.123 314 Y CA 1.048 59.181 58.100 0.055 0.000 1.227 314 Y CB -0.336 38.161 38.460 0.061 0.000 1.012 314 Y HN 0.033 nan 8.280 nan 0.000 0.552 315 R N -0.029 120.575 120.500 0.173 0.000 2.096 315 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 315 R C 2.095 178.398 176.300 0.005 0.000 1.127 315 R CA 1.186 57.342 56.100 0.093 0.000 0.968 315 R CB -0.030 30.290 30.300 0.034 0.000 0.861 315 R HN 0.124 nan 8.270 nan 0.000 0.440 316 K N 0.407 120.749 120.400 -0.097 0.000 2.148 316 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 316 K C 2.007 178.523 176.600 -0.141 0.000 1.050 316 K CA 0.799 57.010 56.287 -0.127 0.000 0.942 316 K CB -0.022 32.372 32.500 -0.176 0.000 0.724 316 K HN 0.198 nan 8.250 nan 0.000 0.446 317 I N 1.138 121.602 120.570 -0.175 0.000 2.252 317 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 317 I C 2.442 178.562 176.117 0.004 0.000 1.102 317 I CA 0.975 62.218 61.300 -0.095 0.000 1.385 317 I CB -1.132 36.854 38.000 -0.023 0.000 1.064 317 I HN 0.011 nan 8.210 nan 0.000 0.414 318 A N 0.837 123.689 122.820 0.054 0.000 1.865 318 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 318 A C 2.238 179.767 177.584 -0.092 0.000 1.191 318 A CA 1.932 53.911 52.037 -0.098 0.000 0.623 318 A CB -0.788 18.106 19.000 -0.176 0.000 0.826 318 A HN 0.440 nan 8.150 nan 0.000 0.444 319 E N -0.328 119.833 120.200 -0.065 0.000 2.160 319 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 319 E C 2.300 178.861 176.600 -0.064 0.000 0.991 319 E CA 1.216 57.582 56.400 -0.058 0.000 0.810 319 E CB -0.084 29.592 29.700 -0.039 0.000 0.742 319 E HN 0.597 nan 8.360 nan 0.000 0.466 320 S N 0.321 115.973 115.700 -0.080 0.000 2.345 320 S HA -0.074 4.396 4.470 -0.000 0.000 0.219 320 S C 1.973 176.496 174.600 -0.127 0.000 1.031 320 S CA 0.697 58.839 58.200 -0.097 0.000 0.984 320 S CB -0.091 63.040 63.200 -0.115 0.000 0.874 320 S HN 0.200 nan 8.310 nan 0.000 0.451 321 I N 0.991 121.471 120.570 -0.151 0.000 2.226 321 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 321 I C 2.654 178.719 176.117 -0.087 0.000 1.100 321 I CA 1.086 62.283 61.300 -0.171 0.000 1.374 321 I CB -0.199 37.730 38.000 -0.118 0.000 1.057 321 I HN 0.122 nan 8.210 nan 0.000 0.413 322 R N 0.700 121.153 120.500 -0.078 0.000 2.090 322 R HA 0.051 4.391 4.340 -0.000 0.000 0.219 322 R C 1.130 177.404 176.300 -0.044 0.000 1.100 322 R CA 0.998 57.064 56.100 -0.058 0.000 0.991 322 R CB -0.227 30.029 30.300 -0.072 0.000 0.893 322 R HN 0.385 nan 8.270 nan 0.000 0.443 323 E N -0.864 119.308 120.200 -0.046 0.000 2.693 323 E HA 0.196 4.546 4.350 -0.000 0.000 0.214 323 E C 0.166 176.748 176.600 -0.030 0.000 0.990 323 E CA 0.173 56.554 56.400 -0.033 0.000 1.047 323 E CB 1.026 30.708 29.700 -0.029 0.000 1.039 323 E HN 0.387 nan 8.360 nan 0.000 0.475 324 G N 1.532 110.310 108.800 -0.038 0.000 2.296 324 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.282 324 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.282 324 G C 0.505 175.388 174.900 -0.029 0.000 1.014 324 G CA 0.339 45.418 45.100 -0.035 0.000 0.812 324 G HN 0.482 nan 8.290 nan 0.000 0.508 325 A N -0.344 122.457 122.820 -0.031 0.000 2.386 325 A HA 0.779 5.099 4.320 -0.000 0.000 0.246 325 A C 1.212 178.784 177.584 -0.019 0.000 1.089 325 A CA 0.745 52.770 52.037 -0.020 0.000 0.790 325 A CB 0.259 19.248 19.000 -0.018 0.000 1.042 325 A HN 2.123 nan 8.150 nan 0.000 0.497 326 A N 0.536 123.355 122.820 -0.003 0.000 2.483 326 A HA 0.455 4.775 4.320 -0.000 0.000 0.238 326 A C 0.355 177.940 177.584 0.001 0.000 1.070 326 A CA -0.178 51.863 52.037 0.006 0.000 0.770 326 A CB -0.276 18.738 19.000 0.024 0.000 1.008 326 A HN 0.805 nan 8.150 nan 0.000 0.497 327 L N 3.128 124.352 121.223 0.001 0.000 2.461 327 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 327 L C -0.766 176.118 176.870 0.023 0.000 1.197 327 L CA -1.241 53.590 54.840 -0.015 0.000 0.836 327 L CB 0.734 42.792 42.059 -0.002 0.000 1.105 327 L HN 0.652 nan 8.230 nan 0.000 0.477 328 P HA -0.043 nan 4.420 nan 0.000 0.219 328 P C -0.093 177.363 177.300 0.260 0.000 1.150 328 P CA 0.878 64.059 63.100 0.136 0.000 0.814 328 P CB 0.445 32.116 31.700 -0.048 0.000 0.787 329 V N 0.236 120.276 119.914 0.209 0.000 2.612 329 V HA 0.233 4.353 4.120 -0.000 0.000 0.301 329 V C 0.195 176.390 176.094 0.167 0.000 1.059 329 V CA -0.670 61.771 62.300 0.234 0.000 0.886 329 V CB 1.884 33.932 31.823 0.376 0.000 1.007 329 V HN 0.111 nan 8.190 nan 0.000 0.426 330 T N 1.739 116.371 114.554 0.131 0.000 2.902 330 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 330 T C 1.367 176.134 174.700 0.112 0.000 0.992 330 T CA 0.189 62.350 62.100 0.102 0.000 1.015 330 T CB 1.917 70.833 68.868 0.080 0.000 1.044 330 T HN 0.851 nan 8.240 nan 0.000 0.520 331 A N 0.609 123.485 122.820 0.094 0.000 1.883 331 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 331 A C 2.252 179.890 177.584 0.090 0.000 1.186 331 A CA 2.065 54.158 52.037 0.093 0.000 0.624 331 A CB -1.312 17.734 19.000 0.076 0.000 0.822 331 A HN 1.015 nan 8.150 nan 0.000 0.444 332 E N 0.100 120.345 120.200 0.074 0.000 2.085 332 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 332 E C 1.828 178.468 176.600 0.066 0.000 0.994 332 E CA 1.905 58.344 56.400 0.064 0.000 0.801 332 E CB -0.278 29.454 29.700 0.053 0.000 0.743 332 E HN 0.714 nan 8.360 nan 0.000 0.453 333 E N -0.821 119.424 120.200 0.075 0.000 2.058 333 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 333 E C 2.033 178.672 176.600 0.065 0.000 0.997 333 E CA 1.192 57.631 56.400 0.064 0.000 0.801 333 E CB -0.496 29.248 29.700 0.074 0.000 0.746 333 E HN 0.453 nan 8.360 nan 0.000 0.450 334 G N 0.860 109.740 108.800 0.133 0.000 2.446 334 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 334 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 334 G C 1.572 176.553 174.900 0.134 0.000 1.168 334 G CA 0.869 46.086 45.100 0.194 0.000 0.771 334 G HN 0.162 nan 8.290 nan 0.000 0.551 335 I N 0.879 121.509 120.570 0.100 0.000 2.394 335 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 335 I C 2.401 178.551 176.117 0.055 0.000 1.136 335 I CA 0.604 61.952 61.300 0.081 0.000 1.425 335 I CB -0.165 37.878 38.000 0.071 0.000 1.079 335 I HN 0.054 nan 8.210 nan 0.000 0.425 336 N N 0.471 119.195 118.700 0.041 0.000 2.188 336 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 336 N C 1.953 177.460 175.510 -0.005 0.000 1.018 336 N CA 1.049 54.109 53.050 0.017 0.000 0.858 336 N CB -0.302 38.196 38.487 0.017 0.000 0.989 336 N HN 0.155 nan 8.380 nan 0.000 0.426 337 V N 1.750 121.656 119.914 -0.014 0.000 2.343 337 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 337 V C 2.180 178.253 176.094 -0.035 0.000 1.051 337 V CA 1.076 63.347 62.300 -0.048 0.000 1.036 337 V CB -0.348 31.436 31.823 -0.065 0.000 0.654 337 V HN 0.219 nan 8.190 nan 0.000 0.451 338 I N -0.167 120.415 120.570 0.020 0.000 2.315 338 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 338 I C 2.603 178.715 176.117 -0.007 0.000 1.117 338 I CA 1.364 62.682 61.300 0.029 0.000 1.404 338 I CB -1.320 36.741 38.000 0.101 0.000 1.071 338 I HN 0.320 nan 8.210 nan 0.000 0.419 339 R N 0.517 121.016 120.500 -0.001 0.000 2.083 339 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 339 R C 2.268 178.544 176.300 -0.040 0.000 1.137 339 R CA 1.298 57.391 56.100 -0.012 0.000 0.951 339 R CB -0.243 30.054 30.300 -0.004 0.000 0.851 339 R HN 0.231 nan 8.270 nan 0.000 0.434 340 I N 1.062 121.600 120.570 -0.054 0.000 2.208 340 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 340 I C 2.402 178.452 176.117 -0.112 0.000 1.097 340 I CA 1.535 62.790 61.300 -0.074 0.000 1.363 340 I CB -0.866 37.090 38.000 -0.073 0.000 1.051 340 I HN 0.201 nan 8.210 nan 0.000 0.413 341 I N 0.538 121.011 120.570 -0.161 0.000 2.208 341 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 341 I C 2.463 178.464 176.117 -0.193 0.000 1.097 341 I CA 1.371 62.510 61.300 -0.270 0.000 1.363 341 I CB -0.323 37.394 38.000 -0.473 0.000 1.051 341 I HN 0.298 nan 8.210 nan 0.000 0.413 342 E N 0.857 120.995 120.200 -0.102 0.000 2.072 342 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 342 E C 2.392 178.970 176.600 -0.037 0.000 0.982 342 E CA 1.095 57.468 56.400 -0.044 0.000 0.803 342 E CB -0.144 29.554 29.700 -0.003 0.000 0.755 342 E HN 0.491 nan 8.360 nan 0.000 0.453 343 A N 2.014 124.809 122.820 -0.041 0.000 1.865 343 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 343 A C 2.462 180.029 177.584 -0.029 0.000 1.191 343 A CA 1.967 53.985 52.037 -0.031 0.000 0.623 343 A CB -0.829 18.149 19.000 -0.037 0.000 0.826 343 A HN 0.293 nan 8.150 nan 0.000 0.444 344 A N -0.508 122.283 122.820 -0.048 0.000 1.859 344 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 344 A C 2.304 179.879 177.584 -0.015 0.000 1.198 344 A CA 2.260 54.276 52.037 -0.035 0.000 0.629 344 A CB -0.688 18.266 19.000 -0.077 0.000 0.830 344 A HN 0.551 nan 8.150 nan 0.000 0.446 345 M N -1.367 118.212 119.600 -0.034 0.000 2.108 345 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 345 M C 2.233 178.540 176.300 0.012 0.000 1.066 345 M CA 2.049 57.346 55.300 -0.006 0.000 1.107 345 M CB -0.345 32.248 32.600 -0.011 0.000 1.356 345 M HN 0.643 nan 8.290 nan 0.000 0.406 346 E N -0.536 119.666 120.200 0.004 0.000 2.107 346 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 346 E C 2.051 178.659 176.600 0.013 0.000 0.982 346 E CA 1.196 57.601 56.400 0.009 0.000 0.809 346 E CB 0.081 29.783 29.700 0.004 0.000 0.756 346 E HN 0.354 nan 8.360 nan 0.000 0.459 347 S N -0.256 115.451 115.700 0.013 0.000 2.370 347 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 347 S C 2.079 176.698 174.600 0.032 0.000 1.033 347 S CA 1.751 59.963 58.200 0.021 0.000 1.011 347 S CB -0.311 62.903 63.200 0.023 0.000 0.852 347 S HN 0.270 nan 8.310 nan 0.000 0.457 348 S N 0.196 115.921 115.700 0.041 0.000 2.387 348 S HA 0.019 4.489 4.470 -0.000 0.000 0.226 348 S C 1.955 176.579 174.600 0.040 0.000 1.026 348 S CA 1.246 59.478 58.200 0.054 0.000 0.972 348 S CB -0.358 62.887 63.200 0.075 0.000 0.814 348 S HN 0.586 nan 8.310 nan 0.000 0.477 349 K N 0.238 120.657 120.400 0.032 0.000 2.062 349 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 349 K C 1.483 178.094 176.600 0.019 0.000 1.051 349 K CA 1.072 57.374 56.287 0.025 0.000 0.941 349 K CB -0.002 32.512 32.500 0.023 0.000 0.719 349 K HN 0.248 nan 8.250 nan 0.000 0.440 350 E N 0.562 120.773 120.200 0.017 0.000 2.474 350 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 350 E C -0.245 176.363 176.600 0.013 0.000 1.041 350 E CA 0.182 56.590 56.400 0.013 0.000 0.874 350 E CB 0.556 30.262 29.700 0.010 0.000 0.914 350 E HN 0.126 nan 8.360 nan 0.000 0.498 351 K N 0.443 120.853 120.400 0.017 0.000 3.117 351 K HA -0.202 4.118 4.320 -0.000 0.000 0.269 351 K C 0.061 176.670 176.600 0.015 0.000 1.098 351 K CA 0.721 57.018 56.287 0.017 0.000 0.785 351 K CB -1.884 30.623 32.500 0.012 0.000 1.242 351 K HN 0.478 nan 8.250 nan 0.000 0.491 352 R N -2.866 117.644 120.500 0.016 0.000 2.692 352 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 352 R C -0.887 175.421 176.300 0.014 0.000 1.030 352 R CA -0.952 55.156 56.100 0.013 0.000 0.882 352 R CB 0.523 30.828 30.300 0.008 0.000 1.250 352 R HN -0.140 nan 8.270 nan 0.000 0.465 353 T N 2.426 116.986 114.554 0.011 0.000 2.916 353 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 353 T C 0.326 175.026 174.700 0.000 0.000 1.025 353 T CA 0.003 62.107 62.100 0.007 0.000 1.142 353 T CB 0.169 69.039 68.868 0.004 0.000 0.947 353 T HN 0.245 nan 8.240 nan 0.000 0.544 354 I N 4.015 124.583 120.570 -0.005 0.000 2.328 354 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 354 I C 0.241 176.346 176.117 -0.020 0.000 1.012 354 I CA -0.843 60.451 61.300 -0.010 0.000 1.195 354 I CB 0.990 38.984 38.000 -0.010 0.000 1.350 354 I HN 0.562 nan 8.210 nan 0.000 0.464 355 M N 6.524 126.113 119.600 -0.019 0.000 2.239 355 M HA 0.216 4.696 4.480 -0.000 0.000 0.348 355 M C -0.196 176.088 176.300 -0.027 0.000 1.239 355 M CA 0.392 55.677 55.300 -0.025 0.000 1.114 355 M CB 0.276 32.865 32.600 -0.019 0.000 1.641 355 M HN 0.295 nan 8.290 nan 0.000 0.453 356 L N 3.529 124.730 121.223 -0.037 0.000 2.326 356 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 356 L C 0.034 176.889 176.870 -0.024 0.000 1.092 356 L CA -0.201 54.618 54.840 -0.035 0.000 0.810 356 L CB 1.019 43.047 42.059 -0.051 0.000 1.153 356 L HN 0.719 nan 8.230 nan 0.000 0.439 357 E N 0.000 120.190 120.200 -0.016 0.000 2.725 357 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 357 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 357 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440