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 2gb3_1_E DATA FIRST_RESID -1 DATA SEQUENCE HHXDVFSDRV LLTEESPIRK LVPFAEXAKK RGVRIHHLNI GQPDLKTPEV DATA SEQUENCE FFERIYENKP EVVYYSHSAG IWELREAFAS YYKRRQRVDV KPENVLVTNG DATA SEQUENCE GSEAILFSFA VIANPGDEIL VLEPFYANYN AFAKIAGVKL IPVTRRXEEG DATA SEQUENCE FAIPQNLESF INERTKGIVL SNPCNPTGVV YGKDEXRYLV EIAERHGLFL DATA SEQUENCE IVDEVYSEIV FRGEFASALS IESDKVVVID SVSXKFSACG ARVGCLITRN DATA SEQUENCE EELISHAXKL AQGRLAPPLL EQIGSVGLLN LDDSFFDFVR ETYRERVETV DATA SEQUENCE LKKLEEHGLK RFTKPSGAFY ITAELPVEDA EEFARWXLTD FNXDGETTXV DATA SEQUENCE APLRGFYLTP GLGKKEIRIA CVLEKDLLSR AIDVLXEGLK XFC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.136 175.328 -0.320 0.000 0.993 -1 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 -1 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 3 V N 3.361 123.045 119.914 -0.382 0.000 2.288 3 V HA 0.384 4.503 4.120 -0.002 0.000 0.266 3 V C -0.008 175.931 176.094 -0.259 0.000 1.048 3 V CA -0.378 61.792 62.300 -0.215 0.000 0.842 3 V CB -0.488 31.270 31.823 -0.108 0.000 1.064 3 V HN 0.302 nan 8.190 nan 0.000 0.472 4 F N 1.975 121.938 119.950 0.021 0.000 2.368 4 F HA 0.471 4.997 4.527 -0.002 0.000 0.315 4 F C 1.278 177.089 175.800 0.017 0.000 1.145 4 F CA -0.429 57.583 58.000 0.020 0.000 1.095 4 F CB 0.934 39.946 39.000 0.019 0.000 1.286 4 F HN 0.481 nan 8.300 nan 0.000 0.530 5 S N -0.116 115.726 115.700 0.237 0.000 2.576 5 S HA 0.072 4.541 4.470 -0.002 0.000 0.276 5 S C 0.401 175.065 174.600 0.107 0.000 1.339 5 S CA -0.746 57.532 58.200 0.130 0.000 1.039 5 S CB 0.799 64.063 63.200 0.106 0.000 0.902 5 S HN 0.539 nan 8.310 nan 0.000 0.516 6 D N 1.507 121.952 120.400 0.075 0.000 2.123 6 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 6 D C 1.950 178.279 176.300 0.048 0.000 0.992 6 D CA 1.289 55.324 54.000 0.058 0.000 0.833 6 D CB -0.395 40.432 40.800 0.046 0.000 0.954 6 D HN 0.697 nan 8.370 nan 0.000 0.455 7 R N 0.650 121.178 120.500 0.047 0.000 2.159 7 R HA -0.209 4.130 4.340 -0.002 0.000 0.252 7 R C 2.057 178.370 176.300 0.022 0.000 1.144 7 R CA 2.320 58.442 56.100 0.037 0.000 0.961 7 R CB -0.219 30.108 30.300 0.045 0.000 0.877 7 R HN 0.337 nan 8.270 nan 0.000 0.444 8 V N -2.505 117.422 119.914 0.022 0.000 3.307 8 V HA 0.056 4.175 4.120 -0.002 0.000 0.253 8 V C 2.047 178.129 176.094 -0.021 0.000 1.149 8 V CA 0.674 62.965 62.300 -0.015 0.000 1.112 8 V CB -0.118 31.676 31.823 -0.048 0.000 0.777 8 V HN 0.185 nan 8.190 nan 0.000 0.464 9 L N -0.166 121.067 121.223 0.017 0.000 2.109 9 L HA 0.033 4.372 4.340 -0.002 0.000 0.207 9 L C 2.550 179.429 176.870 0.015 0.000 1.086 9 L CA 1.501 56.355 54.840 0.024 0.000 0.760 9 L CB -0.390 41.708 42.059 0.065 0.000 0.910 9 L HN 0.291 nan 8.230 nan 0.000 0.437 10 L N -0.853 120.380 121.223 0.018 0.000 2.291 10 L HA -0.050 4.289 4.340 -0.002 0.000 0.214 10 L C 0.705 177.577 176.870 0.004 0.000 1.120 10 L CA 0.340 55.189 54.840 0.016 0.000 0.799 10 L CB -0.545 41.527 42.059 0.023 0.000 0.925 10 L HN 0.133 nan 8.230 nan 0.000 0.446 11 T N 1.463 116.012 114.554 -0.009 0.000 2.743 11 T HA 0.292 4.641 4.350 -0.002 0.000 0.290 11 T C 0.416 175.097 174.700 -0.031 0.000 0.908 11 T CA -0.086 61.999 62.100 -0.025 0.000 1.092 11 T CB 0.476 69.320 68.868 -0.040 0.000 0.882 11 T HN 0.371 nan 8.240 nan 0.000 0.531 12 E N 2.738 122.923 120.200 -0.026 0.000 2.374 12 E HA 0.269 4.618 4.350 -0.002 0.000 0.260 12 E C 0.042 176.618 176.600 -0.040 0.000 1.101 12 E CA -0.734 55.651 56.400 -0.024 0.000 0.907 12 E CB 0.449 30.142 29.700 -0.012 0.000 1.014 12 E HN 0.806 nan 8.360 nan 0.000 0.427 13 E N 0.034 120.214 120.200 -0.035 0.000 2.366 13 E HA 0.458 4.807 4.350 -0.002 0.000 0.266 13 E C 0.399 176.970 176.600 -0.048 0.000 1.051 13 E CA 0.299 56.672 56.400 -0.045 0.000 0.884 13 E CB 0.635 30.315 29.700 -0.033 0.000 1.006 13 E HN 0.834 nan 8.360 nan 0.000 0.417 14 S N 4.227 119.882 115.700 -0.074 0.000 2.573 14 S HA 0.006 4.475 4.470 -0.002 0.000 0.297 14 S C -1.599 172.975 174.600 -0.044 0.000 1.280 14 S CA -0.879 57.265 58.200 -0.093 0.000 1.061 14 S CB -0.052 63.073 63.200 -0.126 0.000 0.812 14 S HN 0.387 nan 8.310 nan 0.000 0.500 15 P HA -0.073 nan 4.420 nan 0.000 0.219 15 P C 0.863 178.178 177.300 0.026 0.000 1.146 15 P CA 0.697 63.801 63.100 0.006 0.000 0.808 15 P CB 0.094 31.801 31.700 0.012 0.000 0.779 16 I N -1.025 119.552 120.570 0.012 0.000 2.193 16 I HA -0.220 3.949 4.170 -0.002 0.000 0.240 16 I C 2.492 178.636 176.117 0.046 0.000 1.084 16 I CA 1.139 62.463 61.300 0.040 0.000 1.365 16 I CB -0.534 37.491 38.000 0.042 0.000 1.064 16 I HN -0.212 nan 8.210 nan 0.000 0.410 17 R N 0.916 121.428 120.500 0.020 0.000 2.152 17 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 17 R C 2.560 178.890 176.300 0.050 0.000 1.117 17 R CA 1.408 57.522 56.100 0.025 0.000 0.981 17 R CB -1.645 28.651 30.300 -0.007 0.000 0.870 17 R HN 0.636 nan 8.270 nan 0.000 0.451 18 K N 0.778 121.218 120.400 0.066 0.000 2.442 18 K HA 0.141 4.460 4.320 -0.002 0.000 0.198 18 K C 2.013 178.762 176.600 0.248 0.000 1.042 18 K CA 1.445 57.807 56.287 0.125 0.000 0.958 18 K CB -0.608 31.962 32.500 0.117 0.000 0.766 18 K HN 0.436 nan 8.250 nan 0.000 0.474 19 L N -0.156 121.185 121.223 0.198 0.000 2.529 19 L HA 0.016 4.355 4.340 -0.002 0.000 0.223 19 L C 2.213 179.219 176.870 0.227 0.000 1.113 19 L CA 0.048 55.046 54.840 0.263 0.000 0.861 19 L CB 0.160 42.285 42.059 0.110 0.000 1.012 19 L HN 0.105 nan 8.230 nan 0.000 0.461 20 V N 0.829 120.819 119.914 0.127 0.000 2.332 20 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 20 V C -0.120 175.988 176.094 0.023 0.000 1.055 20 V CA 1.957 64.301 62.300 0.072 0.000 1.038 20 V CB -1.506 30.346 31.823 0.047 0.000 0.651 20 V HN 0.364 nan 8.190 nan 0.000 0.450 21 P HA -0.111 nan 4.420 nan 0.000 0.217 21 P C 1.530 178.689 177.300 -0.235 0.000 1.150 21 P CA 1.504 64.477 63.100 -0.212 0.000 0.832 21 P CB -0.134 31.323 31.700 -0.404 0.000 0.787 22 F N -0.214 119.728 119.950 -0.013 0.000 2.259 22 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 22 F C 2.452 178.230 175.800 -0.036 0.000 1.088 22 F CA 1.021 59.007 58.000 -0.023 0.000 1.358 22 F CB -1.371 37.616 39.000 -0.022 0.000 1.040 22 F HN -0.110 nan 8.300 nan 0.000 0.505 23 A N 0.277 123.174 122.820 0.129 0.000 1.872 23 A HA 0.016 4.335 4.320 -0.002 0.000 0.214 23 A C 1.685 179.282 177.584 0.022 0.000 1.187 23 A CA 1.245 53.310 52.037 0.047 0.000 0.614 23 A CB -1.317 17.703 19.000 0.032 0.000 0.826 23 A HN 0.317 nan 8.150 nan 0.000 0.442 27 K N 0.244 120.631 120.400 -0.021 0.000 2.147 27 K HA 0.098 4.417 4.320 -0.002 0.000 0.205 27 K C 2.252 178.839 176.600 -0.022 0.000 1.049 27 K CA 2.688 58.964 56.287 -0.019 0.000 0.936 27 K CB -1.434 31.065 32.500 -0.002 0.000 0.722 27 K HN 1.157 nan 8.250 nan 0.000 0.446 28 K N 0.328 120.716 120.400 -0.021 0.000 2.147 28 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 28 K C 2.557 179.141 176.600 -0.026 0.000 1.049 28 K CA 1.817 58.091 56.287 -0.022 0.000 0.936 28 K CB -1.282 31.205 32.500 -0.022 0.000 0.722 28 K HN 0.712 nan 8.250 nan 0.000 0.446 29 R N 0.009 120.491 120.500 -0.031 0.000 2.323 29 R HA 0.357 4.697 4.340 -0.002 0.000 0.198 29 R C 1.754 178.029 176.300 -0.041 0.000 0.988 29 R CA 1.094 57.172 56.100 -0.036 0.000 1.041 29 R CB -1.351 28.923 30.300 -0.043 0.000 0.926 29 R HN 1.696 nan 8.270 nan 0.000 0.476 30 G N -0.551 108.226 108.800 -0.039 0.000 2.370 30 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.268 30 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.268 30 G C -0.317 174.552 174.900 -0.052 0.000 1.122 30 G CA 0.023 45.098 45.100 -0.041 0.000 0.963 30 G HN 0.789 nan 8.290 nan 0.000 0.500 31 V N -0.161 119.719 119.914 -0.056 0.000 2.487 31 V HA 0.881 5.000 4.120 -0.002 0.000 0.298 31 V C 0.765 176.815 176.094 -0.072 0.000 1.028 31 V CA -0.267 61.991 62.300 -0.070 0.000 0.860 31 V CB 1.505 33.280 31.823 -0.079 0.000 0.991 31 V HN 1.041 nan 8.190 nan 0.000 0.427 32 R N 5.025 125.471 120.500 -0.090 0.000 2.242 32 R HA 0.658 4.997 4.340 -0.002 0.000 0.334 32 R C -0.478 175.704 176.300 -0.196 0.000 1.071 32 R CA -0.083 55.938 56.100 -0.132 0.000 0.922 32 R CB -0.074 30.137 30.300 -0.148 0.000 1.023 32 R HN 0.761 nan 8.270 nan 0.000 0.458 33 I N 3.611 124.080 120.570 -0.169 0.000 2.331 33 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 33 I C 0.018 176.005 176.117 -0.217 0.000 0.998 33 I CA -0.884 60.301 61.300 -0.192 0.000 1.267 33 I CB 1.461 39.327 38.000 -0.224 0.000 1.386 33 I HN 0.626 nan 8.210 nan 0.000 0.476 34 H N 5.799 124.847 119.070 -0.036 0.000 2.761 34 H HA 0.224 4.779 4.556 -0.001 0.000 0.284 34 H C -0.309 175.013 175.328 -0.010 0.000 1.105 34 H CA -0.323 55.740 56.048 0.025 0.000 1.352 34 H CB 0.337 30.110 29.762 0.019 0.000 1.423 34 H HN 0.462 nan 8.280 nan 0.000 0.464 35 H N 5.051 124.179 119.070 0.097 0.000 3.004 35 H HA 0.063 4.618 4.556 -0.002 0.000 0.267 35 H C 0.831 176.209 175.328 0.084 0.000 1.165 35 H CA -0.006 56.088 56.048 0.076 0.000 1.450 35 H CB 0.880 30.674 29.762 0.054 0.000 1.488 35 H HN 0.559 nan 8.280 nan 0.000 0.478 36 L N 2.874 124.189 121.223 0.154 0.000 3.014 36 L HA 0.030 4.369 4.340 -0.002 0.000 0.263 36 L C 1.448 178.409 176.870 0.152 0.000 1.207 36 L CA -0.068 54.852 54.840 0.134 0.000 1.017 36 L CB 0.051 42.163 42.059 0.089 0.000 1.360 36 L HN 0.514 nan 8.230 nan 0.000 0.560 37 N N 0.116 118.915 118.700 0.166 0.000 2.356 37 N HA 0.057 4.796 4.740 -0.002 0.000 0.178 37 N C 0.453 176.094 175.510 0.218 0.000 1.075 37 N CA 0.214 53.367 53.050 0.172 0.000 0.889 37 N CB 0.953 39.520 38.487 0.134 0.000 0.999 37 N HN 0.097 nan 8.380 nan 0.000 0.464 38 I N 0.619 121.329 120.570 0.234 0.000 2.530 38 I HA 0.319 4.488 4.170 -0.002 0.000 0.297 38 I C 0.910 177.210 176.117 0.305 0.000 1.011 38 I CA -0.757 60.691 61.300 0.247 0.000 1.107 38 I CB 1.582 39.693 38.000 0.186 0.000 1.285 38 I HN 0.003 nan 8.210 nan 0.000 0.436 39 G N 3.893 112.938 108.800 0.409 0.000 3.414 39 G HA2 0.050 4.009 3.960 -0.002 0.000 0.258 39 G HA3 0.050 4.009 3.960 -0.002 0.000 0.258 39 G C 0.374 175.488 174.900 0.356 0.000 1.348 39 G CA -0.074 45.366 45.100 0.566 0.000 1.319 39 G HN 0.542 nan 8.290 nan 0.000 0.555 40 Q N 1.417 121.327 119.800 0.185 0.000 2.377 40 Q HA 0.374 4.713 4.340 -0.002 0.000 0.249 40 Q C -2.427 173.581 176.000 0.013 0.000 1.005 40 Q CA -2.274 53.591 55.803 0.103 0.000 0.912 40 Q CB 1.168 29.948 28.738 0.070 0.000 1.223 40 Q HN 0.044 nan 8.270 nan 0.000 0.459 41 P HA 0.031 nan 4.420 nan 0.000 0.269 41 P C -0.455 176.839 177.300 -0.010 0.000 1.209 41 P CA 0.011 63.085 63.100 -0.044 0.000 0.776 41 P CB 0.690 32.428 31.700 0.063 0.000 0.876 42 D N 1.884 122.265 120.400 -0.031 0.000 2.369 42 D HA 0.007 4.646 4.640 -0.002 0.000 0.211 42 D C 0.312 176.613 176.300 0.002 0.000 1.077 42 D CA 0.220 54.210 54.000 -0.017 0.000 0.842 42 D CB -0.266 40.515 40.800 -0.032 0.000 0.947 42 D HN 0.246 nan 8.370 nan 0.000 0.509 43 L N 1.060 122.292 121.223 0.015 0.000 2.461 43 L HA 0.103 4.442 4.340 -0.002 0.000 0.272 43 L C 0.735 177.658 176.870 0.088 0.000 1.197 43 L CA -0.496 54.376 54.840 0.054 0.000 0.836 43 L CB 0.566 42.672 42.059 0.078 0.000 1.105 43 L HN -0.254 nan 8.230 nan 0.000 0.477 44 K N 1.080 121.540 120.400 0.099 0.000 2.401 44 K HA 0.088 4.407 4.320 -0.002 0.000 0.278 44 K C 0.080 176.761 176.600 0.136 0.000 1.018 44 K CA -0.394 55.956 56.287 0.106 0.000 0.981 44 K CB 0.490 33.043 32.500 0.088 0.000 0.933 44 K HN 0.593 nan 8.250 nan 0.000 0.477 45 T N 5.521 120.155 114.554 0.133 0.000 2.888 45 T HA 0.143 4.492 4.350 -0.002 0.000 0.301 45 T C -2.032 172.731 174.700 0.106 0.000 1.001 45 T CA -0.903 61.237 62.100 0.067 0.000 1.147 45 T CB 0.298 69.137 68.868 -0.048 0.000 0.931 45 T HN 0.385 nan 8.240 nan 0.000 0.541 46 P HA 0.212 nan 4.420 nan 0.000 0.264 46 P C 1.021 178.367 177.300 0.076 0.000 1.183 46 P CA 0.211 63.309 63.100 -0.003 0.000 0.763 46 P CB 0.314 31.882 31.700 -0.220 0.000 0.807 47 E N 2.545 122.820 120.200 0.125 0.000 2.209 47 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 47 E C 1.826 178.520 176.600 0.156 0.000 0.993 47 E CA 1.668 58.202 56.400 0.223 0.000 0.819 47 E CB -1.243 28.525 29.700 0.113 0.000 0.745 47 E HN 0.345 nan 8.360 nan 0.000 0.477 48 V N -0.583 119.348 119.914 0.028 0.000 2.380 48 V HA -0.215 3.904 4.120 -0.002 0.000 0.251 48 V C 2.208 178.280 176.094 -0.037 0.000 1.063 48 V CA 2.473 64.758 62.300 -0.026 0.000 1.055 48 V CB -0.541 31.222 31.823 -0.101 0.000 0.657 48 V HN 0.680 nan 8.190 nan 0.000 0.455 49 F N 0.534 120.340 119.950 -0.241 0.000 2.095 49 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 49 F C 1.820 177.426 175.800 -0.324 0.000 1.104 49 F CA 2.343 60.121 58.000 -0.369 0.000 1.232 49 F CB -0.449 38.208 39.000 -0.572 0.000 0.987 49 F HN 0.287 nan 8.300 nan 0.000 0.475 50 F N 0.258 120.224 119.950 0.026 0.000 2.234 50 F HA -0.027 4.499 4.527 -0.001 0.000 0.296 50 F C 2.418 178.186 175.800 -0.054 0.000 1.089 50 F CA 1.183 59.156 58.000 -0.045 0.000 1.343 50 F CB -1.033 37.985 39.000 0.031 0.000 1.040 50 F HN -0.032 nan 8.300 nan 0.000 0.498 51 E N 0.731 121.014 120.200 0.138 0.000 2.051 51 E HA -0.164 4.186 4.350 -0.002 0.000 0.192 51 E C 2.302 178.938 176.600 0.060 0.000 0.991 51 E CA 1.303 57.759 56.400 0.094 0.000 0.799 51 E CB -0.063 29.670 29.700 0.054 0.000 0.748 51 E HN -0.017 nan 8.360 nan 0.000 0.449 52 R N 0.160 120.638 120.500 -0.036 0.000 2.096 52 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 52 R C 2.558 178.804 176.300 -0.090 0.000 1.127 52 R CA 1.291 57.346 56.100 -0.076 0.000 0.968 52 R CB -0.798 29.421 30.300 -0.134 0.000 0.861 52 R HN 0.380 nan 8.270 nan 0.000 0.440 53 I N -0.421 120.065 120.570 -0.139 0.000 2.179 53 I HA -0.315 3.854 4.170 -0.002 0.000 0.242 53 I C 2.360 178.469 176.117 -0.014 0.000 1.088 53 I CA 1.306 62.528 61.300 -0.130 0.000 1.357 53 I CB -0.409 37.473 38.000 -0.196 0.000 1.051 53 I HN 0.059 nan 8.210 nan 0.000 0.409 54 Y N 1.833 122.097 120.300 -0.060 0.000 2.181 54 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 54 Y C 2.413 178.293 175.900 -0.033 0.000 1.146 54 Y CA 1.750 59.832 58.100 -0.031 0.000 1.164 54 Y CB -0.156 38.301 38.460 -0.006 0.000 0.982 54 Y HN 0.174 nan 8.280 nan 0.000 0.515 55 E N -0.456 119.760 120.200 0.026 0.000 2.150 55 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 55 E C 0.280 176.827 176.600 -0.088 0.000 0.985 55 E CA 0.948 57.323 56.400 -0.042 0.000 0.814 55 E CB -0.041 29.669 29.700 0.016 0.000 0.752 55 E HN 0.417 nan 8.360 nan 0.000 0.466 56 N N 1.385 120.037 118.700 -0.081 0.000 2.610 56 N HA 0.042 4.781 4.740 -0.002 0.000 0.309 56 N C -0.859 174.597 175.510 -0.089 0.000 1.536 56 N CA -0.022 52.985 53.050 -0.072 0.000 0.954 56 N CB 0.625 39.080 38.487 -0.053 0.000 1.310 56 N HN 0.020 nan 8.380 nan 0.000 0.502 57 K N 2.580 122.906 120.400 -0.124 0.000 2.402 57 K HA 0.125 4.444 4.320 -0.002 0.000 0.285 57 K C -2.125 174.424 176.600 -0.086 0.000 1.054 57 K CA -0.851 55.362 56.287 -0.122 0.000 1.001 57 K CB 0.502 32.899 32.500 -0.172 0.000 0.946 57 K HN 0.057 nan 8.250 nan 0.000 0.473 58 P HA 0.133 nan 4.420 nan 0.000 0.282 58 P C -0.131 177.152 177.300 -0.029 0.000 1.249 58 P CA -0.385 62.694 63.100 -0.035 0.000 0.806 58 P CB 1.204 32.855 31.700 -0.082 0.000 0.984 59 E N 0.398 120.603 120.200 0.009 0.000 2.150 59 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 59 E C 0.342 176.949 176.600 0.011 0.000 0.985 59 E CA 1.016 57.418 56.400 0.004 0.000 0.814 59 E CB -0.084 29.626 29.700 0.016 0.000 0.752 59 E HN 0.234 nan 8.360 nan 0.000 0.466 60 V N 1.582 121.524 119.914 0.047 0.000 2.531 60 V HA 0.146 4.265 4.120 -0.002 0.000 0.301 60 V C -0.025 176.063 176.094 -0.010 0.000 1.034 60 V CA -0.674 61.657 62.300 0.051 0.000 0.865 60 V CB 2.292 34.187 31.823 0.118 0.000 0.995 60 V HN -0.215 nan 8.190 nan 0.000 0.424 61 V N 6.771 126.628 119.914 -0.097 0.000 2.229 61 V HA 0.159 4.278 4.120 -0.002 0.000 0.245 61 V C -0.010 175.958 176.094 -0.210 0.000 1.243 61 V CA -0.334 61.833 62.300 -0.221 0.000 1.176 61 V CB -1.325 30.400 31.823 -0.163 0.000 1.323 61 V HN 0.798 nan 8.190 nan 0.000 0.499 62 Y N 2.407 122.661 120.300 -0.077 0.000 2.334 62 Y HA 0.676 5.225 4.550 -0.001 0.000 0.325 62 Y C -0.250 175.620 175.900 -0.051 0.000 1.308 62 Y CA -2.208 55.836 58.100 -0.094 0.000 1.389 62 Y CB 0.130 38.583 38.460 -0.012 0.000 1.328 62 Y HN 0.359 nan 8.280 nan 0.000 0.532 63 Y N 1.380 121.855 120.300 0.292 0.000 2.402 63 Y HA 0.269 4.818 4.550 -0.002 0.000 0.333 63 Y C 1.021 177.120 175.900 0.331 0.000 1.076 63 Y CA -0.233 57.991 58.100 0.206 0.000 1.299 63 Y CB 0.352 38.887 38.460 0.124 0.000 1.197 63 Y HN 0.818 nan 8.280 nan 0.000 0.517 64 S N 2.721 118.685 115.700 0.440 0.000 2.640 64 S HA 0.109 4.578 4.470 -0.002 0.000 0.262 64 S C 0.042 174.828 174.600 0.310 0.000 1.232 64 S CA -0.823 57.627 58.200 0.416 0.000 0.988 64 S CB 0.346 63.737 63.200 0.318 0.000 1.034 64 S HN 0.774 nan 8.310 nan 0.000 0.569 65 H N 0.446 119.630 119.070 0.189 0.000 2.972 65 H HA 0.111 4.666 4.556 -0.002 0.000 0.343 65 H C 1.228 176.628 175.328 0.121 0.000 1.054 65 H CA 0.877 57.006 56.048 0.134 0.000 1.412 65 H CB 0.605 30.453 29.762 0.144 0.000 1.385 65 H HN 0.719 nan 8.280 nan 0.000 0.600 66 S N 3.578 119.283 115.700 0.008 0.000 2.387 66 S HA -0.202 4.267 4.470 -0.002 0.000 0.230 66 S C 2.067 176.802 174.600 0.226 0.000 1.035 66 S CA 1.311 59.560 58.200 0.082 0.000 1.014 66 S CB -0.151 63.017 63.200 -0.052 0.000 0.836 66 S HN 0.732 nan 8.310 nan 0.000 0.466 67 A N 0.643 123.728 122.820 0.443 0.000 2.206 67 A HA 0.506 4.825 4.320 -0.002 0.000 0.211 67 A C 1.114 178.811 177.584 0.188 0.000 1.158 67 A CA 0.779 52.975 52.037 0.264 0.000 0.761 67 A CB -0.655 18.477 19.000 0.220 0.000 0.801 67 A HN 0.910 nan 8.150 nan 0.000 0.473 68 G N -0.762 108.183 108.800 0.241 0.000 2.497 68 G HA2 0.096 4.055 3.960 -0.002 0.000 0.686 68 G HA3 0.096 4.055 3.960 -0.002 0.000 0.686 68 G C -0.197 174.818 174.900 0.192 0.000 1.288 68 G CA -0.572 44.640 45.100 0.187 0.000 0.899 68 G HN 1.204 nan 8.290 nan 0.000 0.608 69 I N -1.073 119.606 120.570 0.182 0.000 2.710 69 I HA 0.125 4.294 4.170 -0.002 0.000 0.286 69 I C 1.599 177.819 176.117 0.173 0.000 1.181 69 I CA -0.587 60.832 61.300 0.198 0.000 1.430 69 I CB 0.619 38.721 38.000 0.170 0.000 1.367 69 I HN 0.783 nan 8.210 nan 0.000 0.577 70 W N 5.697 127.012 121.300 0.024 0.000 2.305 70 W HA -0.230 4.429 4.660 -0.002 0.000 0.308 70 W C 1.757 178.294 176.519 0.030 0.000 1.226 70 W CA 2.177 59.520 57.345 -0.002 0.000 1.253 70 W CB 0.053 29.502 29.460 -0.020 0.000 1.146 70 W HN 0.763 nan 8.180 nan 0.000 0.507 71 E N 0.165 120.421 120.200 0.093 0.000 2.153 71 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 71 E C 2.019 178.572 176.600 -0.077 0.000 0.988 71 E CA 1.429 57.829 56.400 -0.000 0.000 0.811 71 E CB -0.552 29.186 29.700 0.064 0.000 0.746 71 E HN 0.191 nan 8.360 nan 0.000 0.466 72 L N 1.096 122.298 121.223 -0.035 0.000 2.156 72 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 72 L C 2.039 178.941 176.870 0.054 0.000 1.095 72 L CA 1.472 56.305 54.840 -0.011 0.000 0.770 72 L CB -0.052 42.050 42.059 0.071 0.000 0.914 72 L HN -0.108 nan 8.230 nan 0.000 0.439 73 R N -0.460 120.003 120.500 -0.063 0.000 2.092 73 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 73 R C 2.079 178.256 176.300 -0.205 0.000 1.119 73 R CA 1.610 57.632 56.100 -0.129 0.000 0.970 73 R CB -0.305 29.776 30.300 -0.365 0.000 0.864 73 R HN 0.502 nan 8.270 nan 0.000 0.440 74 E N 0.570 120.553 120.200 -0.362 0.000 2.107 74 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 74 E C 2.084 178.644 176.600 -0.067 0.000 0.982 74 E CA 0.952 57.203 56.400 -0.248 0.000 0.809 74 E CB -0.061 29.491 29.700 -0.247 0.000 0.756 74 E HN 0.345 nan 8.360 nan 0.000 0.459 75 A N 0.867 123.644 122.820 -0.071 0.000 1.883 75 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 75 A C 1.887 179.462 177.584 -0.015 0.000 1.186 75 A CA 1.246 53.237 52.037 -0.077 0.000 0.624 75 A CB -0.769 18.118 19.000 -0.189 0.000 0.822 75 A HN 0.167 nan 8.150 nan 0.000 0.444 76 F N 0.130 120.113 119.950 0.056 0.000 2.134 76 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 76 F C 2.814 178.767 175.800 0.255 0.000 1.097 76 F CA 1.039 59.140 58.000 0.169 0.000 1.264 76 F CB -0.586 38.480 39.000 0.110 0.000 1.001 76 F HN 0.261 nan 8.300 nan 0.000 0.479 77 A N -0.518 122.474 122.820 0.287 0.000 1.883 77 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 77 A C 2.383 180.090 177.584 0.206 0.000 1.186 77 A CA 2.255 54.408 52.037 0.193 0.000 0.624 77 A CB -1.174 17.856 19.000 0.050 0.000 0.822 77 A HN 0.326 nan 8.150 nan 0.000 0.444 78 S N -1.719 114.072 115.700 0.151 0.000 2.383 78 S HA -0.148 4.321 4.470 -0.002 0.000 0.227 78 S C 1.776 176.458 174.600 0.136 0.000 1.026 78 S CA 1.333 59.603 58.200 0.116 0.000 0.981 78 S CB -0.577 62.669 63.200 0.077 0.000 0.818 78 S HN 0.693 nan 8.310 nan 0.000 0.472 79 Y N 1.307 121.664 120.300 0.095 0.000 2.097 79 Y HA -0.271 4.278 4.550 -0.002 0.000 0.282 79 Y C 1.993 177.892 175.900 -0.002 0.000 1.152 79 Y CA 1.508 59.636 58.100 0.046 0.000 1.136 79 Y CB -0.699 37.790 38.460 0.049 0.000 0.975 79 Y HN 0.204 nan 8.280 nan 0.000 0.498 80 Y N 0.537 120.889 120.300 0.087 0.000 2.256 80 Y HA -0.215 4.334 4.550 -0.002 0.000 0.288 80 Y C 2.683 178.536 175.900 -0.079 0.000 1.155 80 Y CA 2.533 60.629 58.100 -0.006 0.000 1.203 80 Y CB -0.750 37.791 38.460 0.135 0.000 0.980 80 Y HN 0.239 nan 8.280 nan 0.000 0.530 81 K N 0.615 121.066 120.400 0.085 0.000 2.044 81 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 81 K C 2.082 178.656 176.600 -0.043 0.000 1.049 81 K CA 1.452 57.760 56.287 0.034 0.000 0.945 81 K CB -0.824 31.706 32.500 0.050 0.000 0.724 81 K HN 0.388 nan 8.250 nan 0.000 0.440 82 R N -0.342 120.107 120.500 -0.084 0.000 2.062 82 R HA -0.029 4.310 4.340 -0.002 0.000 0.229 82 R C 2.526 178.707 176.300 -0.199 0.000 1.128 82 R CA 1.812 57.850 56.100 -0.104 0.000 0.960 82 R CB -0.069 30.193 30.300 -0.062 0.000 0.855 82 R HN 0.433 nan 8.270 nan 0.000 0.432 83 R N -0.920 119.324 120.500 -0.428 0.000 2.146 83 R HA 0.085 4.424 4.340 -0.002 0.000 0.206 83 R C 1.439 177.476 176.300 -0.439 0.000 1.049 83 R CA 0.473 56.245 56.100 -0.547 0.000 1.029 83 R CB 0.508 30.234 30.300 -0.955 0.000 0.949 83 R HN 0.160 nan 8.270 nan 0.000 0.471 84 Q N 0.479 120.020 119.800 -0.431 0.000 2.319 84 Q HA 0.161 4.500 4.340 -0.002 0.000 0.202 84 Q C -0.284 175.701 176.000 -0.025 0.000 0.896 84 Q CA -0.008 55.696 55.803 -0.166 0.000 0.942 84 Q CB 0.992 29.653 28.738 -0.129 0.000 1.083 84 Q HN 0.137 nan 8.270 nan 0.000 0.510 85 R N -0.412 120.059 120.500 -0.048 0.000 3.416 85 R HA -0.124 4.215 4.340 -0.002 0.000 0.263 85 R C -0.812 175.513 176.300 0.041 0.000 1.053 85 R CA 0.271 56.369 56.100 -0.003 0.000 0.705 85 R CB -3.017 27.280 30.300 -0.005 0.000 1.124 85 R HN 0.023 nan 8.270 nan 0.000 0.444 86 V N 0.595 120.561 119.914 0.088 0.000 2.540 86 V HA 0.273 4.392 4.120 -0.002 0.000 0.302 86 V C 0.226 176.379 176.094 0.099 0.000 1.035 86 V CA -0.872 61.496 62.300 0.113 0.000 0.873 86 V CB 2.489 34.441 31.823 0.214 0.000 0.992 86 V HN -0.016 nan 8.190 nan 0.000 0.428 87 D N 3.878 124.314 120.400 0.060 0.000 2.393 87 D HA 0.408 5.047 4.640 -0.002 0.000 0.232 87 D C -0.161 176.161 176.300 0.035 0.000 1.192 87 D CA 0.278 54.307 54.000 0.048 0.000 0.882 87 D CB 1.264 42.084 40.800 0.034 0.000 1.038 87 D HN 0.461 nan 8.370 nan 0.000 0.499 88 V N -0.306 119.634 119.914 0.042 0.000 2.769 88 V HA 0.584 4.703 4.120 -0.002 0.000 0.312 88 V C 0.013 176.118 176.094 0.018 0.000 1.061 88 V CA -1.065 61.240 62.300 0.009 0.000 0.931 88 V CB 2.352 34.149 31.823 -0.043 0.000 1.010 88 V HN 0.088 nan 8.190 nan 0.000 0.433 89 K N 3.025 123.427 120.400 0.003 0.000 2.123 89 K HA 0.504 4.823 4.320 -0.002 0.000 0.248 89 K C -2.073 174.504 176.600 -0.039 0.000 0.969 89 K CA -1.831 54.459 56.287 0.006 0.000 0.882 89 K CB 1.859 34.377 32.500 0.031 0.000 1.080 89 K HN 0.353 nan 8.250 nan 0.000 0.441 90 P HA -0.160 nan 4.420 nan 0.000 0.218 90 P C 0.244 177.437 177.300 -0.178 0.000 1.148 90 P CA 1.267 64.198 63.100 -0.281 0.000 0.822 90 P CB 0.278 31.538 31.700 -0.734 0.000 0.784 91 E N -0.709 119.481 120.200 -0.017 0.000 2.265 91 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 91 E C 1.257 177.862 176.600 0.008 0.000 0.996 91 E CA 0.983 57.416 56.400 0.055 0.000 0.832 91 E CB -1.058 28.705 29.700 0.105 0.000 0.756 91 E HN 0.466 nan 8.360 nan 0.000 0.491 92 N N -0.572 118.114 118.700 -0.022 0.000 2.412 92 N HA 0.030 4.769 4.740 -0.002 0.000 0.184 92 N C -0.627 174.842 175.510 -0.069 0.000 1.101 92 N CA -0.071 52.957 53.050 -0.037 0.000 0.881 92 N CB 0.734 39.195 38.487 -0.044 0.000 0.969 92 N HN -0.094 nan 8.380 nan 0.000 0.459 93 V N 1.682 121.545 119.914 -0.084 0.000 2.472 93 V HA 0.351 4.470 4.120 -0.002 0.000 0.290 93 V C -0.578 175.461 176.094 -0.091 0.000 1.037 93 V CA -0.792 61.437 62.300 -0.119 0.000 0.908 93 V CB 1.797 33.548 31.823 -0.120 0.000 0.985 93 V HN 0.033 nan 8.190 nan 0.000 0.454 94 L N 6.046 127.208 121.223 -0.101 0.000 2.372 94 L HA 0.581 4.920 4.340 -0.002 0.000 0.273 94 L C -0.373 176.456 176.870 -0.068 0.000 0.989 94 L CA -0.019 54.799 54.840 -0.036 0.000 0.841 94 L CB 1.714 43.777 42.059 0.007 0.000 1.225 94 L HN 0.454 nan 8.230 nan 0.000 0.414 95 V N 3.925 123.824 119.914 -0.026 0.000 2.614 95 V HA 0.538 4.657 4.120 -0.002 0.000 0.291 95 V C 0.722 176.836 176.094 0.034 0.000 1.049 95 V CA 0.325 62.612 62.300 -0.022 0.000 1.038 95 V CB 1.001 32.872 31.823 0.080 0.000 0.980 95 V HN 0.931 nan 8.190 nan 0.000 0.481 96 T N 1.023 115.573 114.554 -0.007 0.000 2.864 96 T HA 0.405 4.754 4.350 -0.002 0.000 0.289 96 T C -0.279 174.409 174.700 -0.020 0.000 1.082 96 T CA -1.036 61.061 62.100 -0.005 0.000 1.009 96 T CB 1.225 70.025 68.868 -0.113 0.000 1.234 96 T HN 0.386 nan 8.240 nan 0.000 0.526 97 N N 1.339 120.009 118.700 -0.050 0.000 2.819 97 N HA 0.504 5.243 4.740 -0.002 0.000 0.284 97 N C 0.773 176.245 175.510 -0.064 0.000 1.196 97 N CA 1.123 54.155 53.050 -0.030 0.000 1.114 97 N CB -0.463 38.012 38.487 -0.020 0.000 1.437 97 N HN 1.181 nan 8.380 nan 0.000 0.518 98 G N 0.083 108.861 108.800 -0.036 0.000 2.860 98 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.553 98 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.553 98 G C 1.039 175.873 174.900 -0.110 0.000 1.439 98 G CA -0.480 44.596 45.100 -0.040 0.000 0.879 98 G HN 0.512 nan 8.290 nan 0.000 0.545 99 G N -0.613 108.129 108.800 -0.096 0.000 2.432 99 G HA2 0.062 4.021 3.960 -0.002 0.000 0.219 99 G HA3 0.062 4.021 3.960 -0.002 0.000 0.219 99 G C 2.138 176.890 174.900 -0.247 0.000 1.135 99 G CA 2.044 47.063 45.100 -0.136 0.000 0.767 99 G HN 1.373 nan 8.290 nan 0.000 0.550 100 S N 0.231 115.789 115.700 -0.236 0.000 2.368 100 S HA -0.208 4.261 4.470 -0.002 0.000 0.226 100 S C 2.092 176.124 174.600 -0.946 0.000 1.044 100 S CA 1.691 59.569 58.200 -0.536 0.000 1.062 100 S CB -0.296 62.849 63.200 -0.092 0.000 0.931 100 S HN 0.671 nan 8.310 nan 0.000 0.440 101 E N 0.761 120.597 120.200 -0.606 0.000 2.107 101 E HA -0.034 4.315 4.350 -0.002 0.000 0.191 101 E C 2.163 178.221 176.600 -0.903 0.000 0.982 101 E CA 0.712 56.645 56.400 -0.778 0.000 0.809 101 E CB -0.219 29.087 29.700 -0.657 0.000 0.756 101 E HN 0.479 nan 8.360 nan 0.000 0.459 102 A N 0.918 123.398 122.820 -0.566 0.000 1.978 102 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 102 A C 2.065 179.444 177.584 -0.342 0.000 1.170 102 A CA 1.158 52.984 52.037 -0.352 0.000 0.636 102 A CB -0.515 18.354 19.000 -0.218 0.000 0.810 102 A HN 0.303 nan 8.150 nan 0.000 0.448 103 I N -1.111 119.158 120.570 -0.502 0.000 2.233 103 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 103 I C 2.381 178.059 176.117 -0.732 0.000 1.093 103 I CA 0.991 61.928 61.300 -0.604 0.000 1.380 103 I CB -0.274 37.339 38.000 -0.644 0.000 1.067 103 I HN 0.377 nan 8.210 nan 0.000 0.413 104 L N 0.582 121.361 121.223 -0.741 0.000 2.012 104 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 104 L C 2.243 179.092 176.870 -0.036 0.000 1.073 104 L CA 2.061 56.675 54.840 -0.376 0.000 0.748 104 L CB -0.724 41.137 42.059 -0.330 0.000 0.891 104 L HN 0.035 nan 8.230 nan 0.000 0.431 105 F N -0.321 119.542 119.950 -0.146 0.000 2.102 105 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 105 F C 2.698 178.472 175.800 -0.043 0.000 1.105 105 F CA 1.145 59.102 58.000 -0.072 0.000 1.239 105 F CB -1.654 37.301 39.000 -0.075 0.000 0.991 105 F HN 0.061 nan 8.300 nan 0.000 0.474 106 S N 0.337 116.114 115.700 0.128 0.000 2.359 106 S HA -0.200 4.269 4.470 -0.002 0.000 0.223 106 S C 1.989 176.714 174.600 0.208 0.000 1.039 106 S CA 1.399 59.660 58.200 0.102 0.000 1.042 106 S CB -0.708 62.542 63.200 0.083 0.000 0.915 106 S HN 0.148 nan 8.310 nan 0.000 0.439 107 F N 1.815 121.755 119.950 -0.016 0.000 2.095 107 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 107 F C 2.677 178.475 175.800 -0.005 0.000 1.104 107 F CA 0.353 58.349 58.000 -0.007 0.000 1.232 107 F CB -1.416 37.606 39.000 0.035 0.000 0.987 107 F HN 0.203 nan 8.300 nan 0.000 0.475 108 A N -0.398 122.559 122.820 0.230 0.000 1.930 108 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 108 A C 2.410 180.011 177.584 0.028 0.000 1.175 108 A CA 1.683 53.794 52.037 0.124 0.000 0.627 108 A CB -1.105 17.980 19.000 0.141 0.000 0.815 108 A HN 0.186 nan 8.150 nan 0.000 0.443 109 V N 0.655 120.568 119.914 -0.001 0.000 2.453 109 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 109 V C 2.399 178.384 176.094 -0.182 0.000 1.048 109 V CA 1.869 64.107 62.300 -0.103 0.000 1.049 109 V CB -0.659 31.101 31.823 -0.105 0.000 0.672 109 V HN 0.783 nan 8.190 nan 0.000 0.457 110 I N -1.643 118.819 120.570 -0.182 0.000 3.035 110 I HA 0.436 4.605 4.170 -0.002 0.000 0.271 110 I C 0.962 177.035 176.117 -0.073 0.000 1.190 110 I CA 0.558 61.730 61.300 -0.213 0.000 1.472 110 I CB -0.007 37.816 38.000 -0.296 0.000 1.116 110 I HN 0.150 nan 8.210 nan 0.000 0.443 111 A N 1.234 124.022 122.820 -0.053 0.000 2.380 111 A HA 0.575 4.894 4.320 -0.002 0.000 0.315 111 A C -1.032 176.540 177.584 -0.020 0.000 1.101 111 A CA -0.640 51.374 52.037 -0.038 0.000 0.771 111 A CB 0.930 19.887 19.000 -0.071 0.000 1.287 111 A HN 0.398 nan 8.150 nan 0.000 0.436 112 N N 0.396 119.086 118.700 -0.017 0.000 2.489 112 N HA 0.563 5.302 4.740 -0.002 0.000 0.284 112 N C -2.798 172.713 175.510 0.001 0.000 1.158 112 N CA -1.714 51.332 53.050 -0.008 0.000 0.965 112 N CB 1.277 39.758 38.487 -0.010 0.000 1.195 112 N HN 0.329 nan 8.380 nan 0.000 0.506 113 P HA 0.114 nan 4.420 nan 0.000 0.267 113 P C 0.242 177.547 177.300 0.009 0.000 1.205 113 P CA 0.615 63.725 63.100 0.018 0.000 0.765 113 P CB 0.709 32.423 31.700 0.024 0.000 0.828 114 G N 1.960 110.765 108.800 0.007 0.000 2.232 114 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.226 114 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.226 114 G C 0.159 175.055 174.900 -0.007 0.000 0.996 114 G CA -0.298 44.804 45.100 0.003 0.000 0.626 114 G HN 0.478 nan 8.290 nan 0.000 0.509 115 D N 1.148 121.539 120.400 -0.016 0.000 2.384 115 D HA 0.548 5.187 4.640 -0.002 0.000 0.244 115 D C 0.682 176.952 176.300 -0.050 0.000 1.251 115 D CA 0.213 54.196 54.000 -0.028 0.000 0.961 115 D CB 0.527 41.309 40.800 -0.031 0.000 1.116 115 D HN 0.546 nan 8.370 nan 0.000 0.484 116 E N -0.208 119.956 120.200 -0.060 0.000 2.227 116 E HA 0.606 4.955 4.350 -0.002 0.000 0.268 116 E C -0.545 175.975 176.600 -0.133 0.000 0.907 116 E CA -0.630 55.719 56.400 -0.085 0.000 0.786 116 E CB 2.226 31.897 29.700 -0.049 0.000 1.191 116 E HN 0.235 nan 8.360 nan 0.000 0.411 117 I N 3.023 123.474 120.570 -0.198 0.000 2.499 117 I HA 0.247 4.417 4.170 -0.002 0.000 0.288 117 I C -0.621 175.354 176.117 -0.237 0.000 1.048 117 I CA -0.718 60.422 61.300 -0.267 0.000 1.062 117 I CB 1.343 39.041 38.000 -0.503 0.000 1.238 117 I HN 0.309 nan 8.210 nan 0.000 0.426 118 L N 6.315 127.422 121.223 -0.193 0.000 2.397 118 L HA 0.466 4.805 4.340 -0.002 0.000 0.271 118 L C -0.237 176.492 176.870 -0.234 0.000 1.148 118 L CA -0.296 54.426 54.840 -0.196 0.000 0.825 118 L CB 1.378 43.342 42.059 -0.159 0.000 1.117 118 L HN 0.345 nan 8.230 nan 0.000 0.456 119 V N 4.922 124.673 119.914 -0.271 0.000 2.760 119 V HA 0.410 4.529 4.120 -0.002 0.000 0.309 119 V C -0.458 175.513 176.094 -0.204 0.000 1.077 119 V CA -0.605 61.517 62.300 -0.296 0.000 0.910 119 V CB 2.273 33.751 31.823 -0.575 0.000 1.008 119 V HN 0.510 nan 8.190 nan 0.000 0.424 120 L N 5.555 126.733 121.223 -0.075 0.000 2.283 120 L HA 0.507 4.846 4.340 -0.002 0.000 0.287 120 L C 0.406 177.356 176.870 0.134 0.000 1.073 120 L CA 0.095 54.949 54.840 0.024 0.000 0.822 120 L CB 0.825 42.934 42.059 0.083 0.000 1.186 120 L HN 0.684 nan 8.230 nan 0.000 0.436 121 E N 6.298 126.582 120.200 0.141 0.000 2.249 121 E HA 0.326 4.675 4.350 -0.002 0.000 0.280 121 E C -2.292 174.330 176.600 0.037 0.000 1.016 121 E CA -1.965 54.552 56.400 0.195 0.000 0.830 121 E CB 1.393 31.232 29.700 0.232 0.000 1.081 121 E HN 0.250 nan 8.360 nan 0.000 0.395 122 P HA 0.125 nan 4.420 nan 0.000 0.274 122 P C -1.027 176.233 177.300 -0.066 0.000 1.231 122 P CA 0.012 62.790 63.100 -0.536 0.000 0.790 122 P CB 0.322 31.466 31.700 -0.927 0.000 0.951 123 F N -0.614 119.312 119.950 -0.039 0.000 2.664 123 F HA 0.481 5.007 4.527 -0.001 0.000 0.317 123 F C -0.847 175.104 175.800 0.251 0.000 1.108 123 F CA -1.972 56.111 58.000 0.137 0.000 0.957 123 F CB 0.384 39.523 39.000 0.232 0.000 1.365 123 F HN 0.145 nan 8.300 nan 0.000 0.475 124 Y N 2.937 123.341 120.300 0.173 0.000 2.828 124 Y HA 0.342 4.891 4.550 -0.002 0.000 0.359 124 Y C 1.301 177.037 175.900 -0.273 0.000 1.258 124 Y CA -0.273 57.751 58.100 -0.127 0.000 1.652 124 Y CB 0.379 38.603 38.460 -0.392 0.000 1.232 124 Y HN 0.884 nan 8.280 nan 0.000 0.513 125 A N 4.661 127.038 122.820 -0.738 0.000 1.971 125 A HA -0.341 3.978 4.320 -0.002 0.000 0.222 125 A C 2.121 179.347 177.584 -0.597 0.000 1.182 125 A CA 2.195 53.764 52.037 -0.780 0.000 0.649 125 A CB -0.481 17.944 19.000 -0.958 0.000 0.818 125 A HN 0.845 nan 8.150 nan 0.000 0.458 126 N N -1.115 116.975 118.700 -1.016 0.000 2.348 126 N HA -0.154 4.585 4.740 -0.002 0.000 0.185 126 N C 1.198 176.389 175.510 -0.532 0.000 1.019 126 N CA 1.344 53.870 53.050 -0.873 0.000 0.880 126 N CB -0.582 37.303 38.487 -1.004 0.000 0.965 126 N HN 0.663 nan 8.380 nan 0.000 0.437 127 Y N 0.921 121.186 120.300 -0.058 0.000 2.224 127 Y HA -0.097 4.452 4.550 -0.001 0.000 0.289 127 Y C 2.251 178.275 175.900 0.206 0.000 1.146 127 Y CA 0.577 58.842 58.100 0.275 0.000 1.182 127 Y CB -0.861 37.847 38.460 0.414 0.000 0.983 127 Y HN 0.103 nan 8.280 nan 0.000 0.524 128 N N 0.199 119.077 118.700 0.296 0.000 2.223 128 N HA -0.140 4.599 4.740 -0.002 0.000 0.185 128 N C 1.868 177.395 175.510 0.028 0.000 1.016 128 N CA 1.180 54.348 53.050 0.197 0.000 0.863 128 N CB -0.328 38.273 38.487 0.191 0.000 0.983 128 N HN 0.313 nan 8.380 nan 0.000 0.429 129 A N -0.472 122.227 122.820 -0.202 0.000 1.898 129 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 129 A C 1.813 179.251 177.584 -0.242 0.000 1.181 129 A CA 1.054 52.895 52.037 -0.326 0.000 0.620 129 A CB -0.890 17.754 19.000 -0.593 0.000 0.819 129 A HN 0.301 nan 8.150 nan 0.000 0.442 130 F N 0.267 120.249 119.950 0.054 0.000 2.259 130 F HA 0.054 4.580 4.527 -0.002 0.000 0.298 130 F C 2.725 178.632 175.800 0.178 0.000 1.088 130 F CA 0.466 58.483 58.000 0.029 0.000 1.358 130 F CB -0.863 38.047 39.000 -0.150 0.000 1.040 130 F HN 0.242 nan 8.300 nan 0.000 0.505 131 A N 0.439 123.533 122.820 0.456 0.000 1.877 131 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 131 A C 2.278 179.992 177.584 0.217 0.000 1.186 131 A CA 1.532 53.829 52.037 0.433 0.000 0.620 131 A CB -0.617 18.581 19.000 0.330 0.000 0.822 131 A HN 0.304 nan 8.150 nan 0.000 0.443 132 K N -0.506 119.978 120.400 0.140 0.000 2.097 132 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 132 K C 1.785 178.439 176.600 0.090 0.000 1.049 132 K CA 1.473 57.811 56.287 0.084 0.000 0.933 132 K CB -0.355 32.169 32.500 0.039 0.000 0.717 132 K HN 0.544 nan 8.250 nan 0.000 0.442 133 I N 0.777 121.412 120.570 0.108 0.000 2.315 133 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 133 I C 2.224 178.419 176.117 0.130 0.000 1.117 133 I CA 0.983 62.351 61.300 0.112 0.000 1.404 133 I CB -0.213 37.868 38.000 0.134 0.000 1.071 133 I HN 0.106 nan 8.210 nan 0.000 0.419 134 A N 0.202 123.124 122.820 0.170 0.000 2.208 134 A HA 0.263 4.582 4.320 -0.002 0.000 0.209 134 A C 1.868 179.521 177.584 0.114 0.000 1.161 134 A CA 0.782 52.915 52.037 0.161 0.000 0.782 134 A CB -0.619 18.520 19.000 0.231 0.000 0.816 134 A HN 0.569 nan 8.150 nan 0.000 0.477 135 G N -1.350 107.510 108.800 0.100 0.000 2.143 135 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.248 135 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.248 135 G C 0.134 175.063 174.900 0.050 0.000 0.991 135 G CA 0.288 45.428 45.100 0.066 0.000 0.689 135 G HN 0.790 nan 8.290 nan 0.000 0.522 136 V N 0.349 120.297 119.914 0.058 0.000 2.539 136 V HA 0.502 4.621 4.120 -0.002 0.000 0.292 136 V C 0.759 176.848 176.094 -0.009 0.000 1.045 136 V CA -0.599 61.703 62.300 0.003 0.000 0.945 136 V CB 1.822 33.617 31.823 -0.048 0.000 0.993 136 V HN 0.371 nan 8.190 nan 0.000 0.464 137 K N 3.237 123.615 120.400 -0.035 0.000 2.201 137 K HA 0.486 4.805 4.320 -0.002 0.000 0.278 137 K C -1.151 175.405 176.600 -0.075 0.000 1.027 137 K CA -0.644 55.626 56.287 -0.028 0.000 0.909 137 K CB 1.016 33.508 32.500 -0.014 0.000 1.062 137 K HN 0.461 nan 8.250 nan 0.000 0.465 138 L N 6.264 127.451 121.223 -0.059 0.000 2.272 138 L HA 0.366 4.705 4.340 -0.002 0.000 0.289 138 L C -0.922 175.890 176.870 -0.096 0.000 1.032 138 L CA -0.415 54.353 54.840 -0.120 0.000 0.810 138 L CB 1.102 43.106 42.059 -0.092 0.000 1.205 138 L HN 0.568 nan 8.230 nan 0.000 0.422 139 I N 7.476 127.970 120.570 -0.127 0.000 2.321 139 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 139 I C -2.178 173.848 176.117 -0.153 0.000 0.998 139 I CA -2.188 59.062 61.300 -0.084 0.000 1.227 139 I CB 1.315 39.287 38.000 -0.046 0.000 1.368 139 I HN 0.417 nan 8.210 nan 0.000 0.466 140 P HA 0.222 nan 4.420 nan 0.000 0.284 140 P C -0.630 176.487 177.300 -0.304 0.000 1.253 140 P CA -0.325 62.704 63.100 -0.119 0.000 0.800 140 P CB 1.831 33.570 31.700 0.064 0.000 0.961 141 V N 3.516 123.226 119.914 -0.340 0.000 2.305 141 V HA 0.144 4.263 4.120 -0.002 0.000 0.275 141 V C 0.482 176.490 176.094 -0.143 0.000 1.020 141 V CA -0.338 61.638 62.300 -0.541 0.000 0.811 141 V CB 0.838 32.330 31.823 -0.552 0.000 1.031 141 V HN 0.534 nan 8.190 nan 0.000 0.439 142 T N 5.860 120.405 114.554 -0.015 0.000 2.928 142 T HA 0.284 4.634 4.350 -0.002 0.000 0.305 142 T C 0.247 175.049 174.700 0.170 0.000 1.035 142 T CA 0.298 62.489 62.100 0.151 0.000 1.145 142 T CB 0.283 69.272 68.868 0.202 0.000 0.963 142 T HN 0.551 nan 8.240 nan 0.000 0.545 143 R N 1.326 121.979 120.500 0.255 0.000 2.740 143 R HA 0.682 5.021 4.340 -0.002 0.000 0.282 143 R C -0.029 176.440 176.300 0.281 0.000 0.969 143 R CA -1.008 55.261 56.100 0.281 0.000 0.918 143 R CB 1.732 32.269 30.300 0.396 0.000 1.175 143 R HN 0.349 nan 8.270 nan 0.000 0.464 147 E N 0.480 120.572 120.200 -0.179 0.000 2.476 147 E HA 0.220 4.569 4.350 -0.002 0.000 0.196 147 E C 0.658 177.205 176.600 -0.089 0.000 1.029 147 E CA 0.503 56.842 56.400 -0.102 0.000 0.896 147 E CB 0.222 29.883 29.700 -0.064 0.000 1.012 147 E HN 0.307 nan 8.360 nan 0.000 0.475 148 G N 1.114 109.820 108.800 -0.155 0.000 2.176 148 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 148 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 148 G C 0.210 175.150 174.900 0.067 0.000 1.024 148 G CA 0.072 45.134 45.100 -0.063 0.000 0.755 148 G HN 0.406 nan 8.290 nan 0.000 0.507 149 F N -2.585 117.385 119.950 0.034 0.000 3.004 149 F HA -0.152 4.374 4.527 -0.002 0.000 0.264 149 F C 1.528 177.396 175.800 0.113 0.000 0.979 149 F CA 0.886 58.923 58.000 0.061 0.000 0.896 149 F CB -1.852 37.168 39.000 0.032 0.000 0.813 149 F HN 1.158 nan 8.300 nan 0.000 0.804 150 A N 0.091 123.045 122.820 0.224 0.000 2.272 150 A HA 0.665 4.984 4.320 -0.002 0.000 0.275 150 A C 0.538 178.268 177.584 0.242 0.000 1.096 150 A CA -0.592 51.596 52.037 0.253 0.000 0.822 150 A CB 0.503 19.582 19.000 0.132 0.000 1.088 150 A HN 0.311 nan 8.150 nan 0.000 0.495 151 I N 2.428 123.115 120.570 0.195 0.000 2.517 151 I HA 0.144 4.313 4.170 -0.002 0.000 0.285 151 I C -1.592 174.565 176.117 0.067 0.000 1.106 151 I CA -1.157 60.188 61.300 0.075 0.000 1.402 151 I CB 0.516 38.487 38.000 -0.048 0.000 1.399 151 I HN 0.491 nan 8.210 nan 0.000 0.535 152 P HA 0.062 nan 4.420 nan 0.000 0.272 152 P C 0.174 177.538 177.300 0.107 0.000 1.223 152 P CA -0.311 62.848 63.100 0.098 0.000 0.784 152 P CB 0.886 32.663 31.700 0.128 0.000 0.923 153 Q N 0.407 120.260 119.800 0.088 0.000 2.369 153 Q HA -0.088 4.251 4.340 -0.002 0.000 0.206 153 Q C 1.483 177.560 176.000 0.129 0.000 0.963 153 Q CA 1.198 57.057 55.803 0.093 0.000 0.894 153 Q CB -1.025 27.745 28.738 0.053 0.000 0.965 153 Q HN 0.551 nan 8.270 nan 0.000 0.475 154 N N 0.170 118.963 118.700 0.155 0.000 2.322 154 N HA 0.060 4.799 4.740 -0.002 0.000 0.216 154 N C 0.964 176.651 175.510 0.295 0.000 1.144 154 N CA -0.143 53.007 53.050 0.167 0.000 0.830 154 N CB -0.136 38.447 38.487 0.160 0.000 1.034 154 N HN 0.273 nan 8.380 nan 0.000 0.484 155 L N 0.657 122.040 121.223 0.268 0.000 2.042 155 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 155 L C 1.617 178.620 176.870 0.222 0.000 1.076 155 L CA 1.881 56.880 54.840 0.265 0.000 0.749 155 L CB -0.367 41.783 42.059 0.152 0.000 0.893 155 L HN 0.239 nan 8.230 nan 0.000 0.432 156 E N -0.846 119.411 120.200 0.094 0.000 2.204 156 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 156 E C 2.131 178.702 176.600 -0.047 0.000 0.989 156 E CA 1.113 57.488 56.400 -0.041 0.000 0.824 156 E CB -0.158 29.522 29.700 -0.033 0.000 0.756 156 E HN 0.739 nan 8.360 nan 0.000 0.477 157 S N 0.243 115.927 115.700 -0.027 0.000 2.447 157 S HA -0.111 4.358 4.470 -0.002 0.000 0.233 157 S C 1.559 176.018 174.600 -0.235 0.000 1.006 157 S CA 0.588 58.690 58.200 -0.164 0.000 0.957 157 S CB -0.391 62.650 63.200 -0.264 0.000 0.773 157 S HN 0.168 nan 8.310 nan 0.000 0.507 158 F N 1.629 121.545 119.950 -0.058 0.000 2.710 158 F HA 0.432 4.958 4.527 -0.002 0.000 0.298 158 F C 0.967 176.718 175.800 -0.081 0.000 1.137 158 F CA -0.414 57.553 58.000 -0.055 0.000 1.444 158 F CB -0.321 38.652 39.000 -0.045 0.000 1.111 158 F HN 0.129 nan 8.300 nan 0.000 0.580 159 I N 1.894 122.476 120.570 0.020 0.000 2.529 159 I HA 0.084 4.253 4.170 -0.002 0.000 0.284 159 I C -0.103 175.987 176.117 -0.045 0.000 1.082 159 I CA -0.161 61.100 61.300 -0.065 0.000 1.406 159 I CB 0.554 38.406 38.000 -0.247 0.000 1.405 159 I HN 0.191 nan 8.210 nan 0.000 0.548 160 N N 2.803 121.489 118.700 -0.024 0.000 3.316 160 N HA 0.304 5.043 4.740 -0.002 0.000 0.300 160 N C 0.348 175.858 175.510 -0.001 0.000 1.567 160 N CA -0.165 52.879 53.050 -0.009 0.000 0.821 160 N CB 0.323 38.807 38.487 -0.005 0.000 1.748 160 N HN 0.360 nan 8.380 nan 0.000 0.603 161 E N -0.254 119.948 120.200 0.003 0.000 2.204 161 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 161 E C 1.440 178.041 176.600 0.003 0.000 0.990 161 E CA 1.435 57.838 56.400 0.006 0.000 0.821 161 E CB -0.795 28.907 29.700 0.005 0.000 0.750 161 E HN 0.543 nan 8.360 nan 0.000 0.477 162 R N -0.015 120.484 120.500 -0.002 0.000 2.300 162 R HA 0.079 4.418 4.340 -0.002 0.000 0.199 162 R C 0.449 176.740 176.300 -0.014 0.000 0.920 162 R CA 0.340 56.436 56.100 -0.006 0.000 1.046 162 R CB 0.136 30.433 30.300 -0.006 0.000 0.984 162 R HN 0.193 nan 8.270 nan 0.000 0.493 163 T N 1.869 116.415 114.554 -0.014 0.000 2.799 163 T HA 0.106 4.455 4.350 -0.002 0.000 0.296 163 T C 0.999 175.690 174.700 -0.015 0.000 0.947 163 T CA 0.167 62.251 62.100 -0.027 0.000 1.141 163 T CB 1.118 69.967 68.868 -0.032 0.000 0.891 163 T HN -0.061 nan 8.240 nan 0.000 0.533 164 K N 1.501 121.888 120.400 -0.021 0.000 2.412 164 K HA 0.323 4.642 4.320 -0.002 0.000 0.202 164 K C 0.889 177.527 176.600 0.063 0.000 1.102 164 K CA -0.001 56.302 56.287 0.027 0.000 1.027 164 K CB 1.498 34.009 32.500 0.019 0.000 0.931 164 K HN 0.790 nan 8.250 nan 0.000 0.557 165 G N 0.492 109.284 108.800 -0.013 0.000 2.495 165 G HA2 0.541 4.500 3.960 -0.002 0.000 0.294 165 G HA3 0.541 4.500 3.960 -0.002 0.000 0.294 165 G C -1.698 173.157 174.900 -0.075 0.000 1.397 165 G CA -0.766 44.334 45.100 -0.000 0.000 0.790 165 G HN -0.040 nan 8.290 nan 0.000 0.486 166 I N -0.070 120.465 120.570 -0.058 0.000 2.582 166 I HA 0.640 4.809 4.170 -0.002 0.000 0.292 166 I C -0.854 175.218 176.117 -0.075 0.000 1.066 166 I CA -1.235 60.012 61.300 -0.089 0.000 1.053 166 I CB 2.236 40.193 38.000 -0.073 0.000 1.241 166 I HN 0.421 nan 8.210 nan 0.000 0.421 167 V N 7.560 127.404 119.914 -0.116 0.000 2.789 167 V HA 0.776 4.895 4.120 -0.002 0.000 0.311 167 V C -1.151 174.882 176.094 -0.101 0.000 1.073 167 V CA -0.357 61.876 62.300 -0.111 0.000 0.921 167 V CB 2.219 33.954 31.823 -0.147 0.000 1.009 167 V HN 0.682 nan 8.190 nan 0.000 0.426 168 L N 3.379 124.589 121.223 -0.021 0.000 2.892 168 L HA 0.905 5.244 4.340 -0.002 0.000 0.269 168 L C -0.940 176.058 176.870 0.213 0.000 1.058 168 L CA -0.663 54.250 54.840 0.121 0.000 0.923 168 L CB 1.964 44.102 42.059 0.131 0.000 1.518 168 L HN 0.659 nan 8.230 nan 0.000 0.402 169 S N 0.495 116.375 115.700 0.301 0.000 2.501 169 S HA 0.745 5.214 4.470 -0.002 0.000 0.301 169 S C -0.814 173.940 174.600 0.258 0.000 1.096 169 S CA -0.589 57.785 58.200 0.290 0.000 1.063 169 S CB 1.495 64.878 63.200 0.305 0.000 1.042 169 S HN 0.758 nan 8.310 nan 0.000 0.494 170 N N 1.823 120.682 118.700 0.265 0.000 2.571 170 N HA 0.464 5.203 4.740 -0.002 0.000 0.286 170 N C -3.338 172.369 175.510 0.328 0.000 1.138 170 N CA -1.402 51.833 53.050 0.308 0.000 0.859 170 N CB 1.769 40.485 38.487 0.381 0.000 1.414 170 N HN 0.283 nan 8.380 nan 0.000 0.529 171 P HA 0.042 nan 4.420 nan 0.000 0.267 171 P C -0.071 177.227 177.300 -0.004 0.000 1.200 171 P CA -0.333 62.771 63.100 0.008 0.000 0.772 171 P CB 0.557 32.157 31.700 -0.167 0.000 0.855 172 C N 3.783 123.044 119.300 -0.065 0.000 2.463 172 C HA 0.417 4.876 4.460 -0.002 0.000 0.380 172 C C 0.173 175.037 174.990 -0.209 0.000 1.264 172 C CA -0.138 58.840 59.018 -0.066 0.000 2.161 172 C CB -1.024 26.681 27.740 -0.058 0.000 2.515 172 C HN 0.507 nan 8.230 nan 0.000 0.565 173 N N 5.013 123.598 118.700 -0.192 0.000 2.417 173 N HA 0.504 5.243 4.740 -0.002 0.000 0.274 173 N C -1.932 173.399 175.510 -0.298 0.000 0.987 173 N CA -2.173 50.644 53.050 -0.389 0.000 0.912 173 N CB 2.087 40.362 38.487 -0.353 0.000 1.177 173 N HN 0.528 nan 8.380 nan 0.000 0.490 174 P HA 0.108 nan 4.420 nan 0.000 0.267 174 P C 0.788 177.804 177.300 -0.474 0.000 1.289 174 P CA 0.326 62.999 63.100 -0.711 0.000 0.866 174 P CB 0.241 31.307 31.700 -1.057 0.000 1.309 175 T N -3.901 110.367 114.554 -0.477 0.000 2.904 175 T HA 0.106 4.455 4.350 -0.002 0.000 0.267 175 T C 1.703 176.268 174.700 -0.225 0.000 1.059 175 T CA 1.309 63.119 62.100 -0.484 0.000 1.137 175 T CB -1.379 67.039 68.868 -0.749 0.000 0.879 175 T HN 0.193 nan 8.240 nan 0.000 0.467 176 G N 0.714 109.394 108.800 -0.200 0.000 2.143 176 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 176 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 176 G C 0.088 174.915 174.900 -0.122 0.000 0.991 176 G CA 0.035 45.053 45.100 -0.138 0.000 0.689 176 G HN 0.766 nan 8.290 nan 0.000 0.522 177 V N -0.088 119.728 119.914 -0.163 0.000 2.881 177 V HA 0.504 4.623 4.120 -0.002 0.000 0.303 177 V C 0.795 176.734 176.094 -0.257 0.000 1.070 177 V CA -0.289 61.880 62.300 -0.218 0.000 1.074 177 V CB 1.866 33.488 31.823 -0.335 0.000 1.012 177 V HN 0.307 nan 8.190 nan 0.000 0.482 178 V N 4.206 123.971 119.914 -0.248 0.000 2.380 178 V HA 0.338 4.457 4.120 -0.002 0.000 0.286 178 V C -0.997 175.013 176.094 -0.140 0.000 1.015 178 V CA -0.730 61.504 62.300 -0.109 0.000 0.834 178 V CB 1.098 32.932 31.823 0.018 0.000 1.009 178 V HN 0.695 nan 8.190 nan 0.000 0.428 179 Y N 2.991 123.345 120.300 0.089 0.000 2.402 179 Y HA 0.534 5.083 4.550 -0.002 0.000 0.333 179 Y C 1.252 177.154 175.900 0.004 0.000 1.076 179 Y CA 0.389 58.518 58.100 0.049 0.000 1.299 179 Y CB 0.888 39.379 38.460 0.051 0.000 1.197 179 Y HN 0.699 nan 8.280 nan 0.000 0.517 180 G N 1.333 110.219 108.800 0.143 0.000 2.588 180 G HA2 0.096 4.055 3.960 -0.002 0.000 0.278 180 G HA3 0.096 4.055 3.960 -0.002 0.000 0.278 180 G C 1.031 175.943 174.900 0.020 0.000 1.307 180 G CA -0.438 44.690 45.100 0.046 0.000 1.016 180 G HN 0.515 nan 8.290 nan 0.000 0.503 181 K N -0.635 119.753 120.400 -0.019 0.000 2.044 181 K HA -0.146 4.173 4.320 -0.002 0.000 0.210 181 K C 2.228 178.835 176.600 0.011 0.000 1.049 181 K CA 2.510 58.782 56.287 -0.024 0.000 0.927 181 K CB -0.963 31.523 32.500 -0.025 0.000 0.713 181 K HN 0.591 nan 8.250 nan 0.000 0.443 182 D N 0.517 120.932 120.400 0.025 0.000 2.104 182 D HA -0.047 4.592 4.640 -0.002 0.000 0.194 182 D C 1.046 177.384 176.300 0.063 0.000 0.994 182 D CA 1.147 55.170 54.000 0.039 0.000 0.830 182 D CB -0.337 40.480 40.800 0.028 0.000 0.959 182 D HN 0.651 nan 8.370 nan 0.000 0.452 186 Y N 1.755 122.036 120.300 -0.031 0.000 2.165 186 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 186 Y C 1.790 177.666 175.900 -0.039 0.000 1.155 186 Y CA 2.199 60.281 58.100 -0.030 0.000 1.164 186 Y CB -0.095 38.347 38.460 -0.030 0.000 0.978 186 Y HN 0.242 nan 8.280 nan 0.000 0.513 187 L N -0.555 120.661 121.223 -0.012 0.000 2.093 187 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 187 L C 2.252 179.036 176.870 -0.143 0.000 1.085 187 L CA 1.362 56.129 54.840 -0.121 0.000 0.755 187 L CB -0.735 41.300 42.059 -0.040 0.000 0.904 187 L HN 0.212 nan 8.230 nan 0.000 0.435 188 V N -0.140 119.720 119.914 -0.091 0.000 2.453 188 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 188 V C 2.957 178.987 176.094 -0.108 0.000 1.048 188 V CA 1.837 64.090 62.300 -0.079 0.000 1.049 188 V CB -1.143 30.652 31.823 -0.047 0.000 0.672 188 V HN 0.635 nan 8.190 nan 0.000 0.457 189 E N 0.114 120.236 120.200 -0.130 0.000 2.110 189 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 189 E C 1.965 178.470 176.600 -0.159 0.000 0.988 189 E CA 1.881 58.200 56.400 -0.135 0.000 0.804 189 E CB -0.602 29.022 29.700 -0.127 0.000 0.745 189 E HN 0.663 nan 8.360 nan 0.000 0.458 190 I N 0.334 120.764 120.570 -0.232 0.000 2.252 190 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 190 I C 3.078 179.175 176.117 -0.032 0.000 1.102 190 I CA 1.009 62.224 61.300 -0.141 0.000 1.385 190 I CB -0.278 37.567 38.000 -0.258 0.000 1.064 190 I HN 0.404 nan 8.210 nan 0.000 0.414 191 A N 0.713 123.479 122.820 -0.089 0.000 1.865 191 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 191 A C 2.210 179.735 177.584 -0.098 0.000 1.191 191 A CA 1.910 53.898 52.037 -0.082 0.000 0.623 191 A CB -0.666 18.277 19.000 -0.096 0.000 0.826 191 A HN 0.449 nan 8.150 nan 0.000 0.444 192 E N -0.684 119.448 120.200 -0.114 0.000 2.077 192 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 192 E C 2.337 178.859 176.600 -0.130 0.000 0.989 192 E CA 1.093 57.416 56.400 -0.129 0.000 0.800 192 E CB -0.195 29.439 29.700 -0.112 0.000 0.746 192 E HN 0.527 nan 8.360 nan 0.000 0.452 193 R N 0.006 120.425 120.500 -0.136 0.000 2.096 193 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 193 R C 1.630 177.714 176.300 -0.360 0.000 1.127 193 R CA 1.042 56.999 56.100 -0.239 0.000 0.968 193 R CB -0.087 30.048 30.300 -0.275 0.000 0.861 193 R HN 0.327 nan 8.270 nan 0.000 0.440 194 H N -1.208 117.802 119.070 -0.099 0.000 2.520 194 H HA 0.167 4.722 4.556 -0.002 0.000 0.284 194 H C 0.754 176.023 175.328 -0.099 0.000 1.037 194 H CA 0.552 56.549 56.048 -0.085 0.000 1.168 194 H CB 0.991 30.709 29.762 -0.073 0.000 1.497 194 H HN 0.405 nan 8.280 nan 0.000 0.547 195 G N 1.814 110.575 108.800 -0.066 0.000 2.295 195 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 195 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 195 G C -0.024 174.768 174.900 -0.180 0.000 1.055 195 G CA 0.196 45.212 45.100 -0.139 0.000 0.922 195 G HN 0.274 nan 8.290 nan 0.000 0.503 196 L N -1.305 119.816 121.223 -0.171 0.000 2.330 196 L HA 0.755 5.094 4.340 -0.002 0.000 0.271 196 L C 0.314 177.037 176.870 -0.246 0.000 1.013 196 L CA -1.293 53.467 54.840 -0.134 0.000 0.816 196 L CB 1.289 43.322 42.059 -0.044 0.000 1.287 196 L HN 0.021 nan 8.230 nan 0.000 0.435 197 F N 1.865 121.797 119.950 -0.030 0.000 2.394 197 F HA 0.354 4.880 4.527 -0.002 0.000 0.340 197 F C 0.033 175.814 175.800 -0.031 0.000 1.105 197 F CA -0.471 57.516 58.000 -0.023 0.000 1.124 197 F CB 1.396 40.389 39.000 -0.011 0.000 1.145 197 F HN 0.163 nan 8.300 nan 0.000 0.505 198 L N 5.540 126.843 121.223 0.133 0.000 2.262 198 L HA 0.501 4.840 4.340 -0.002 0.000 0.288 198 L C -0.720 176.202 176.870 0.086 0.000 1.035 198 L CA -0.226 54.652 54.840 0.065 0.000 0.820 198 L CB 0.190 42.258 42.059 0.016 0.000 1.204 198 L HN 0.425 nan 8.230 nan 0.000 0.424 199 I N 6.242 126.855 120.570 0.071 0.000 2.297 199 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 199 I C -0.623 175.526 176.117 0.053 0.000 1.033 199 I CA -0.612 60.730 61.300 0.070 0.000 1.253 199 I CB 1.180 39.238 38.000 0.096 0.000 1.396 199 I HN 0.240 nan 8.210 nan 0.000 0.476 200 V N 5.181 125.137 119.914 0.071 0.000 2.334 200 V HA 0.180 4.299 4.120 -0.002 0.000 0.281 200 V C -0.041 176.129 176.094 0.126 0.000 1.016 200 V CA -0.601 61.761 62.300 0.103 0.000 0.832 200 V CB 1.593 33.483 31.823 0.113 0.000 0.999 200 V HN 0.602 nan 8.190 nan 0.000 0.439 201 D N 4.335 124.828 120.400 0.156 0.000 2.393 201 D HA 0.144 4.783 4.640 -0.002 0.000 0.232 201 D C 0.552 176.957 176.300 0.175 0.000 1.192 201 D CA -0.090 54.010 54.000 0.167 0.000 0.882 201 D CB 0.865 41.827 40.800 0.269 0.000 1.038 201 D HN 0.655 nan 8.370 nan 0.000 0.499 202 E N 2.748 123.043 120.200 0.159 0.000 2.405 202 E HA 0.067 4.416 4.350 -0.002 0.000 0.214 202 E C 1.514 178.132 176.600 0.030 0.000 1.101 202 E CA -0.196 56.308 56.400 0.173 0.000 1.254 202 E CB 0.896 30.785 29.700 0.316 0.000 1.240 202 E HN 0.299 nan 8.360 nan 0.000 0.439 203 V N 0.010 119.881 119.914 -0.071 0.000 2.490 203 V HA -0.256 3.863 4.120 -0.002 0.000 0.250 203 V C 1.150 176.969 176.094 -0.459 0.000 1.061 203 V CA 1.658 63.788 62.300 -0.282 0.000 1.064 203 V CB -0.443 31.120 31.823 -0.432 0.000 0.670 203 V HN 0.486 nan 8.190 nan 0.000 0.461 204 Y N 0.475 120.650 120.300 -0.208 0.000 2.461 204 Y HA 0.212 4.761 4.550 -0.002 0.000 0.277 204 Y C 1.597 177.251 175.900 -0.410 0.000 1.182 204 Y CA -0.189 57.717 58.100 -0.323 0.000 1.276 204 Y CB -0.434 37.795 38.460 -0.384 0.000 1.087 204 Y HN 0.266 nan 8.280 nan 0.000 0.519 205 S N -0.041 115.455 115.700 -0.341 0.000 2.560 205 S HA 0.158 4.627 4.470 -0.002 0.000 0.284 205 S C 0.759 175.102 174.600 -0.427 0.000 1.327 205 S CA 0.247 58.044 58.200 -0.671 0.000 1.055 205 S CB 1.413 64.219 63.200 -0.656 0.000 0.868 205 S HN 0.499 nan 8.310 nan 0.000 0.506 206 E N 0.712 120.644 120.200 -0.445 0.000 4.229 206 E HA -0.185 4.164 4.350 -0.002 0.000 0.250 206 E C -0.345 176.122 176.600 -0.222 0.000 0.673 206 E CA 1.297 57.542 56.400 -0.259 0.000 2.335 206 E CB -1.855 27.745 29.700 -0.166 0.000 1.684 206 E HN 0.822 nan 8.360 nan 0.000 0.598 207 I N 2.003 122.392 120.570 -0.301 0.000 2.261 207 I HA 0.276 4.445 4.170 -0.002 0.000 0.285 207 I C -0.447 175.238 176.117 -0.720 0.000 1.113 207 I CA -0.425 60.645 61.300 -0.384 0.000 1.377 207 I CB 0.413 38.230 38.000 -0.305 0.000 1.530 207 I HN -0.137 nan 8.210 nan 0.000 0.607 208 V N 3.518 123.038 119.914 -0.657 0.000 2.588 208 V HA 0.362 4.481 4.120 -0.002 0.000 0.304 208 V C -0.043 175.763 176.094 -0.480 0.000 1.042 208 V CA -0.302 61.638 62.300 -0.600 0.000 0.877 208 V CB 1.968 33.617 31.823 -0.290 0.000 0.996 208 V HN 0.352 nan 8.190 nan 0.000 0.425 209 F N 1.430 121.373 119.950 -0.012 0.000 2.537 209 F HA 0.421 4.947 4.527 -0.002 0.000 0.277 209 F C 1.210 177.016 175.800 0.010 0.000 1.013 209 F CA -0.126 57.874 58.000 0.001 0.000 1.332 209 F CB 0.056 39.056 39.000 -0.002 0.000 1.108 209 F HN 0.285 nan 8.300 nan 0.000 0.679 210 R N 0.598 121.212 120.500 0.191 0.000 2.474 210 R HA 0.512 4.851 4.340 -0.002 0.000 0.295 210 R C 0.190 176.535 176.300 0.076 0.000 0.980 210 R CA 0.335 56.504 56.100 0.115 0.000 0.934 210 R CB 0.956 31.317 30.300 0.102 0.000 1.101 210 R HN 0.412 nan 8.270 nan 0.000 0.469 211 G N 0.635 109.474 108.800 0.065 0.000 2.877 211 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.279 211 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.279 211 G C -0.717 174.224 174.900 0.069 0.000 1.431 211 G CA -0.075 45.060 45.100 0.058 0.000 0.883 211 G HN 0.841 nan 8.290 nan 0.000 0.547 212 E N -0.613 119.625 120.200 0.064 0.000 2.109 212 E HA 0.591 4.940 4.350 -0.002 0.000 0.278 212 E C -0.194 176.464 176.600 0.097 0.000 0.954 212 E CA -0.352 56.091 56.400 0.073 0.000 0.779 212 E CB 1.086 30.811 29.700 0.042 0.000 1.093 212 E HN 1.584 nan 8.360 nan 0.000 0.401 213 F N 2.663 122.605 119.950 -0.014 0.000 2.443 213 F HA 0.541 5.067 4.527 -0.001 0.000 0.353 213 F C 0.455 176.258 175.800 0.006 0.000 1.101 213 F CA -0.413 57.581 58.000 -0.009 0.000 1.226 213 F CB 0.957 39.936 39.000 -0.035 0.000 1.140 213 F HN 0.533 nan 8.300 nan 0.000 0.557 214 A N 5.031 127.359 122.820 -0.820 0.000 2.335 214 A HA 0.503 4.823 4.320 -0.002 0.000 0.304 214 A C -0.435 176.642 177.584 -0.846 0.000 1.118 214 A CA -0.598 51.098 52.037 -0.569 0.000 0.757 214 A CB 0.947 19.784 19.000 -0.271 0.000 1.188 214 A HN 0.789 nan 8.150 nan 0.000 0.460 215 S N 1.707 117.149 115.700 -0.430 0.000 2.572 215 S HA 0.363 4.832 4.470 -0.002 0.000 0.279 215 S C 1.549 176.108 174.600 -0.069 0.000 1.341 215 S CA 0.165 58.300 58.200 -0.109 0.000 1.043 215 S CB 0.752 64.109 63.200 0.262 0.000 0.887 215 S HN 1.605 nan 8.310 nan 0.000 0.516 216 A N 4.540 127.362 122.820 0.004 0.000 2.019 216 A HA 0.008 4.327 4.320 -0.002 0.000 0.219 216 A C 1.960 179.550 177.584 0.010 0.000 1.164 216 A CA 1.189 53.228 52.037 0.004 0.000 0.644 216 A CB -0.666 18.356 19.000 0.037 0.000 0.805 216 A HN 0.867 nan 8.150 nan 0.000 0.449 217 L N -0.734 120.506 121.223 0.029 0.000 2.362 217 L HA -0.097 4.242 4.340 -0.002 0.000 0.219 217 L C 2.699 179.579 176.870 0.016 0.000 1.134 217 L CA 1.051 55.897 54.840 0.010 0.000 0.807 217 L CB -0.342 41.706 42.059 -0.018 0.000 0.927 217 L HN 0.464 nan 8.230 nan 0.000 0.447 218 S N 0.128 115.839 115.700 0.018 0.000 2.419 218 S HA -0.070 4.399 4.470 -0.002 0.000 0.233 218 S C 0.939 175.536 174.600 -0.004 0.000 1.016 218 S CA 0.566 58.770 58.200 0.006 0.000 0.974 218 S CB -0.135 63.054 63.200 -0.018 0.000 0.786 218 S HN 0.173 nan 8.310 nan 0.000 0.492 219 I N 2.827 123.391 120.570 -0.009 0.000 2.282 219 I HA 0.227 4.396 4.170 -0.002 0.000 0.290 219 I C 0.000 176.113 176.117 -0.007 0.000 1.090 219 I CA -0.217 61.077 61.300 -0.010 0.000 1.231 219 I CB 0.861 38.852 38.000 -0.014 0.000 1.434 219 I HN 0.111 nan 8.210 nan 0.000 0.487 220 E N 4.393 124.590 120.200 -0.005 0.000 2.161 220 E HA 0.206 4.555 4.350 -0.002 0.000 0.263 220 E C -0.074 176.521 176.600 -0.009 0.000 1.185 220 E CA 0.027 56.425 56.400 -0.004 0.000 0.938 220 E CB 0.517 30.217 29.700 -0.001 0.000 1.023 220 E HN 0.489 nan 8.360 nan 0.000 0.433 221 S N 2.390 118.084 115.700 -0.009 0.000 2.549 221 S HA 0.153 4.622 4.470 -0.002 0.000 0.280 221 S C -0.072 174.525 174.600 -0.004 0.000 1.109 221 S CA -0.824 57.367 58.200 -0.016 0.000 0.905 221 S CB 1.455 64.638 63.200 -0.027 0.000 1.081 221 S HN 0.352 nan 8.310 nan 0.000 0.477 222 D N 2.059 122.452 120.400 -0.011 0.000 2.349 222 D HA 0.157 4.796 4.640 -0.002 0.000 0.224 222 D C 0.643 176.962 176.300 0.032 0.000 1.029 222 D CA 0.601 54.611 54.000 0.016 0.000 0.879 222 D CB 0.338 41.145 40.800 0.012 0.000 0.906 222 D HN 0.516 nan 8.370 nan 0.000 0.528 223 K N -0.171 120.214 120.400 -0.025 0.000 2.358 223 K HA 0.171 4.490 4.320 -0.002 0.000 0.200 223 K C 0.051 176.705 176.600 0.089 0.000 1.030 223 K CA -0.067 56.184 56.287 -0.059 0.000 1.097 223 K CB 1.965 34.297 32.500 -0.279 0.000 0.862 223 K HN -0.134 nan 8.250 nan 0.000 0.534 224 V N 2.027 121.986 119.914 0.075 0.000 2.439 224 V HA 0.221 4.340 4.120 -0.002 0.000 0.282 224 V C -0.214 175.932 176.094 0.086 0.000 1.039 224 V CA -0.678 61.665 62.300 0.071 0.000 0.913 224 V CB 1.733 33.573 31.823 0.029 0.000 0.983 224 V HN -0.164 nan 8.190 nan 0.000 0.460 225 V N 5.673 125.637 119.914 0.083 0.000 2.443 225 V HA 0.429 4.548 4.120 -0.002 0.000 0.293 225 V C -0.276 175.838 176.094 0.032 0.000 1.021 225 V CA -0.562 61.769 62.300 0.051 0.000 0.848 225 V CB 1.963 33.820 31.823 0.057 0.000 0.998 225 V HN 0.589 nan 8.190 nan 0.000 0.424 226 V N 5.946 125.860 119.914 -0.001 0.000 2.472 226 V HA 0.534 4.653 4.120 -0.002 0.000 0.290 226 V C -0.249 175.840 176.094 -0.008 0.000 1.037 226 V CA -0.531 61.778 62.300 0.016 0.000 0.908 226 V CB 1.900 33.730 31.823 0.011 0.000 0.985 226 V HN 0.577 nan 8.190 nan 0.000 0.454 227 I N 3.829 124.415 120.570 0.027 0.000 2.404 227 I HA 0.609 4.778 4.170 -0.002 0.000 0.293 227 I C -0.374 175.761 176.117 0.031 0.000 0.992 227 I CA -0.202 61.093 61.300 -0.008 0.000 1.149 227 I CB 1.678 39.672 38.000 -0.010 0.000 1.315 227 I HN 0.617 nan 8.210 nan 0.000 0.446 228 D N 2.872 123.271 120.400 -0.002 0.000 2.579 228 D HA 0.660 5.299 4.640 -0.002 0.000 0.257 228 D C -1.360 174.952 176.300 0.020 0.000 1.176 228 D CA -0.116 53.917 54.000 0.055 0.000 0.914 228 D CB 2.671 43.598 40.800 0.213 0.000 1.431 228 D HN 0.495 nan 8.370 nan 0.000 0.454 229 S N -0.547 115.193 115.700 0.066 0.000 2.588 229 S HA 0.359 4.828 4.470 -0.002 0.000 0.269 229 S C 0.313 175.009 174.600 0.159 0.000 1.157 229 S CA -0.142 58.117 58.200 0.098 0.000 0.824 229 S CB 0.905 64.101 63.200 -0.006 0.000 1.126 229 S HN 0.410 nan 8.310 nan 0.000 0.464 230 V N 0.810 120.846 119.914 0.202 0.000 3.608 230 V HA 0.337 4.456 4.120 -0.002 0.000 0.269 230 V C 0.994 177.201 176.094 0.188 0.000 1.245 230 V CA 0.531 63.009 62.300 0.296 0.000 1.138 230 V CB -0.628 31.286 31.823 0.151 0.000 0.841 230 V HN 0.584 nan 8.190 nan 0.000 0.451 234 F N 1.717 121.762 119.950 0.159 0.000 2.654 234 F HA 0.303 4.829 4.527 -0.002 0.000 0.303 234 F C 0.486 176.331 175.800 0.074 0.000 1.099 234 F CA -0.052 58.038 58.000 0.151 0.000 1.270 234 F CB 1.518 40.479 39.000 -0.064 0.000 1.024 234 F HN -0.067 nan 8.300 nan 0.000 0.548 235 S N 1.262 117.078 115.700 0.194 0.000 3.628 235 S HA -0.190 4.279 4.470 -0.002 0.000 0.373 235 S C 0.321 174.926 174.600 0.009 0.000 0.968 235 S CA 0.504 58.774 58.200 0.116 0.000 1.215 235 S CB -1.128 62.155 63.200 0.139 0.000 0.912 235 S HN 0.634 nan 8.310 nan 0.000 0.495 236 A N 0.738 123.538 122.820 -0.033 0.000 2.795 236 A HA 0.507 4.826 4.320 -0.002 0.000 0.282 236 A C 1.461 178.985 177.584 -0.100 0.000 0.964 236 A CA 0.294 52.210 52.037 -0.202 0.000 1.045 236 A CB -0.593 18.173 19.000 -0.391 0.000 1.174 236 A HN 0.802 nan 8.150 nan 0.000 0.493 237 C N -1.007 118.278 119.300 -0.024 0.000 2.401 237 C HA -0.145 4.314 4.460 -0.002 0.000 0.276 237 C C 2.781 177.778 174.990 0.012 0.000 1.233 237 C CA 1.889 60.915 59.018 0.013 0.000 1.753 237 C CB -1.136 26.631 27.740 0.045 0.000 2.029 237 C HN 0.775 nan 8.230 nan 0.000 0.478 238 G N -0.450 108.349 108.800 -0.001 0.000 2.679 238 G HA2 0.190 4.149 3.960 -0.002 0.000 0.212 238 G HA3 0.190 4.149 3.960 -0.002 0.000 0.212 238 G C 1.657 176.576 174.900 0.032 0.000 1.137 238 G CA 0.806 45.919 45.100 0.022 0.000 0.787 238 G HN 0.628 nan 8.290 nan 0.000 0.534 239 A N 0.850 123.669 122.820 -0.001 0.000 1.929 239 A HA 0.125 4.444 4.320 -0.002 0.000 0.216 239 A C 1.683 179.312 177.584 0.076 0.000 1.176 239 A CA 0.830 52.903 52.037 0.061 0.000 0.628 239 A CB -0.085 18.922 19.000 0.012 0.000 0.816 239 A HN 0.256 nan 8.150 nan 0.000 0.444 240 R N -1.894 118.638 120.500 0.052 0.000 3.267 240 R HA -0.125 4.214 4.340 -0.002 0.000 0.254 240 R C -1.066 175.270 176.300 0.059 0.000 0.993 240 R CA 0.812 56.941 56.100 0.049 0.000 0.670 240 R CB -3.103 27.227 30.300 0.049 0.000 1.125 240 R HN 0.366 nan 8.270 nan 0.000 0.434 241 V N -0.585 119.374 119.914 0.076 0.000 2.443 241 V HA 0.857 4.976 4.120 -0.002 0.000 0.293 241 V C 0.935 177.109 176.094 0.133 0.000 1.021 241 V CA 0.054 62.423 62.300 0.115 0.000 0.848 241 V CB 2.159 34.077 31.823 0.157 0.000 0.998 241 V HN 0.571 nan 8.190 nan 0.000 0.424 242 G N 2.495 111.338 108.800 0.072 0.000 2.911 242 G HA2 0.824 4.783 3.960 -0.002 0.000 0.299 242 G HA3 0.824 4.783 3.960 -0.002 0.000 0.299 242 G C -0.857 173.920 174.900 -0.205 0.000 1.283 242 G CA -0.042 45.054 45.100 -0.006 0.000 0.805 242 G HN 1.268 nan 8.290 nan 0.000 0.548 243 C N -1.746 117.367 119.300 -0.312 0.000 3.312 243 C HA 0.826 5.285 4.460 -0.002 0.000 0.332 243 C C -1.156 173.681 174.990 -0.255 0.000 1.340 243 C CA -1.062 57.714 59.018 -0.403 0.000 1.265 243 C CB 0.787 27.995 27.740 -0.888 0.000 1.563 243 C HN 1.072 nan 8.230 nan 0.000 0.471 244 L N 1.936 123.041 121.223 -0.197 0.000 2.349 244 L HA 0.851 5.190 4.340 -0.002 0.000 0.278 244 L C -1.151 175.636 176.870 -0.139 0.000 0.996 244 L CA -0.771 53.996 54.840 -0.122 0.000 0.825 244 L CB 1.026 43.056 42.059 -0.048 0.000 1.243 244 L HN 0.800 nan 8.230 nan 0.000 0.412 245 I N 4.240 124.726 120.570 -0.139 0.000 2.509 245 I HA 0.607 4.776 4.170 -0.002 0.000 0.293 245 I C -0.360 175.698 176.117 -0.100 0.000 1.020 245 I CA -0.436 60.770 61.300 -0.158 0.000 1.088 245 I CB 2.219 40.054 38.000 -0.276 0.000 1.267 245 I HN 0.585 nan 8.210 nan 0.000 0.430 246 T N 3.873 118.385 114.554 -0.070 0.000 2.893 246 T HA 0.331 4.680 4.350 -0.002 0.000 0.337 246 T C 0.041 174.733 174.700 -0.013 0.000 1.587 246 T CA -0.587 61.498 62.100 -0.024 0.000 1.066 246 T CB 1.581 70.457 68.868 0.012 0.000 1.414 246 T HN 0.689 nan 8.240 nan 0.000 0.488 247 R N 1.342 121.845 120.500 0.006 0.000 2.300 247 R HA 0.185 4.524 4.340 -0.002 0.000 0.199 247 R C 0.606 176.925 176.300 0.031 0.000 0.920 247 R CA -0.227 55.880 56.100 0.012 0.000 1.046 247 R CB 0.106 30.411 30.300 0.009 0.000 0.984 247 R HN 0.379 nan 8.270 nan 0.000 0.493 248 N N 1.964 120.697 118.700 0.055 0.000 2.402 248 N HA -0.043 4.696 4.740 -0.002 0.000 0.259 248 N C 0.823 176.368 175.510 0.059 0.000 1.167 248 N CA 0.482 53.581 53.050 0.082 0.000 0.949 248 N CB 1.080 39.661 38.487 0.157 0.000 1.212 248 N HN 0.299 nan 8.380 nan 0.000 0.493 249 E N 3.166 123.392 120.200 0.042 0.000 2.153 249 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 249 E C 1.354 177.961 176.600 0.012 0.000 0.988 249 E CA 1.466 57.880 56.400 0.023 0.000 0.811 249 E CB -0.418 29.293 29.700 0.018 0.000 0.746 249 E HN 0.755 nan 8.360 nan 0.000 0.466 250 E N 0.079 120.301 120.200 0.037 0.000 2.046 250 E HA 0.028 4.377 4.350 -0.002 0.000 0.190 250 E C 2.139 178.790 176.600 0.085 0.000 0.982 250 E CA 0.878 57.298 56.400 0.034 0.000 0.800 250 E CB -0.280 29.488 29.700 0.114 0.000 0.756 250 E HN 0.537 nan 8.360 nan 0.000 0.449 251 L N 0.541 121.833 121.223 0.115 0.000 2.017 251 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 251 L C 2.300 179.192 176.870 0.036 0.000 1.073 251 L CA 1.283 56.167 54.840 0.073 0.000 0.745 251 L CB -0.140 41.913 42.059 -0.010 0.000 0.894 251 L HN 0.200 nan 8.230 nan 0.000 0.432 252 I N -1.253 119.326 120.570 0.015 0.000 2.361 252 I HA -0.309 3.860 4.170 -0.002 0.000 0.251 252 I C 2.592 178.697 176.117 -0.020 0.000 1.133 252 I CA 1.520 62.819 61.300 -0.001 0.000 1.413 252 I CB 0.083 38.084 38.000 0.002 0.000 1.073 252 I HN 0.375 nan 8.210 nan 0.000 0.424 253 S N -0.152 115.516 115.700 -0.054 0.000 2.383 253 S HA -0.222 4.247 4.470 -0.002 0.000 0.227 253 S C 2.058 176.562 174.600 -0.160 0.000 1.026 253 S CA 1.143 59.271 58.200 -0.121 0.000 0.981 253 S CB -0.407 62.679 63.200 -0.189 0.000 0.818 253 S HN 0.556 nan 8.310 nan 0.000 0.472 254 H N 0.904 119.941 119.070 -0.055 0.000 2.395 254 H HA 0.283 4.838 4.556 -0.002 0.000 0.299 254 H C 1.488 176.744 175.328 -0.121 0.000 1.070 254 H CA 0.880 56.881 56.048 -0.078 0.000 1.356 254 H CB -0.779 28.938 29.762 -0.076 0.000 1.401 254 H HN 0.507 nan 8.280 nan 0.000 0.524 258 L N 1.440 122.465 121.223 -0.329 0.000 2.109 258 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 258 L C 2.484 179.020 176.870 -0.557 0.000 1.086 258 L CA 1.543 56.077 54.840 -0.510 0.000 0.760 258 L CB -0.437 41.102 42.059 -0.866 0.000 0.910 258 L HN 0.234 nan 8.230 nan 0.000 0.437 259 A N -0.237 122.268 122.820 -0.526 0.000 1.969 259 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 259 A C 2.225 179.752 177.584 -0.095 0.000 1.169 259 A CA 1.370 53.287 52.037 -0.200 0.000 0.635 259 A CB -0.356 18.604 19.000 -0.067 0.000 0.810 259 A HN 0.461 nan 8.150 nan 0.000 0.445 260 Q N -0.784 118.939 119.800 -0.128 0.000 2.172 260 Q HA -0.051 4.288 4.340 -0.002 0.000 0.200 260 Q C 2.178 178.112 176.000 -0.111 0.000 0.964 260 Q CA 1.004 56.737 55.803 -0.115 0.000 0.855 260 Q CB -0.376 28.293 28.738 -0.116 0.000 0.918 260 Q HN 0.677 nan 8.270 nan 0.000 0.444 261 G N 1.223 109.962 108.800 -0.101 0.000 2.422 261 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 261 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 261 G C 1.392 176.264 174.900 -0.047 0.000 1.146 261 G CA 0.593 45.651 45.100 -0.070 0.000 0.769 261 G HN 0.199 nan 8.290 nan 0.000 0.547 262 R N -0.045 120.446 120.500 -0.014 0.000 2.236 262 R HA 0.151 4.490 4.340 -0.002 0.000 0.208 262 R C 1.453 177.739 176.300 -0.023 0.000 1.036 262 R CA 0.998 57.121 56.100 0.038 0.000 1.001 262 R CB -0.147 30.245 30.300 0.154 0.000 0.896 262 R HN 0.406 nan 8.270 nan 0.000 0.464 263 L N -2.781 118.383 121.223 -0.098 0.000 3.428 263 L HA -0.331 4.008 4.340 -0.002 0.000 0.267 263 L C 0.138 176.963 176.870 -0.075 0.000 4.235 263 L CA 1.457 56.163 54.840 -0.223 0.000 1.105 263 L CB -1.675 40.039 42.059 -0.575 0.000 3.396 263 L HN 0.360 nan 8.230 nan 0.000 0.847 264 A N -1.251 121.600 122.820 0.052 0.000 2.586 264 A HA 0.775 5.094 4.320 -0.002 0.000 0.291 264 A C -2.888 174.794 177.584 0.163 0.000 1.062 264 A CA -0.601 51.524 52.037 0.147 0.000 0.666 264 A CB 1.253 20.393 19.000 0.233 0.000 1.281 264 A HN 0.022 nan 8.150 nan 0.000 0.421 265 P HA 0.542 nan 4.420 nan 0.000 0.282 265 P C -2.805 174.564 177.300 0.114 0.000 1.287 265 P CA -1.609 61.565 63.100 0.123 0.000 0.792 265 P CB -0.650 31.118 31.700 0.112 0.000 1.163 266 P HA 0.053 nan 4.420 nan 0.000 0.267 266 P C 0.755 178.073 177.300 0.030 0.000 1.209 266 P CA -0.096 63.039 63.100 0.059 0.000 0.763 266 P CB 0.206 31.940 31.700 0.057 0.000 0.816 267 L N 5.437 126.649 121.223 -0.019 0.000 1.976 267 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 267 L C 1.973 178.784 176.870 -0.098 0.000 1.071 267 L CA 1.882 56.672 54.840 -0.083 0.000 0.746 267 L CB -1.256 40.669 42.059 -0.223 0.000 0.890 267 L HN 0.313 nan 8.230 nan 0.000 0.432 268 L N -0.534 120.623 121.223 -0.110 0.000 2.079 268 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 268 L C 2.591 179.363 176.870 -0.163 0.000 1.081 268 L CA 1.081 55.839 54.840 -0.137 0.000 0.752 268 L CB -0.867 41.125 42.059 -0.111 0.000 0.896 268 L HN 0.347 nan 8.230 nan 0.000 0.433 269 E N 0.165 120.330 120.200 -0.057 0.000 2.150 269 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 269 E C 2.158 178.769 176.600 0.019 0.000 0.985 269 E CA 1.037 57.459 56.400 0.037 0.000 0.814 269 E CB -0.202 29.580 29.700 0.137 0.000 0.752 269 E HN 0.632 nan 8.360 nan 0.000 0.466 270 Q N 0.260 120.060 119.800 0.001 0.000 2.079 270 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 270 Q C 2.443 178.408 176.000 -0.059 0.000 0.974 270 Q CA 0.796 56.608 55.803 0.014 0.000 0.840 270 Q CB -0.096 28.671 28.738 0.048 0.000 0.898 270 Q HN 0.283 nan 8.270 nan 0.000 0.430 271 I N 0.520 121.024 120.570 -0.111 0.000 2.208 271 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 271 I C 2.302 178.277 176.117 -0.238 0.000 1.097 271 I CA 1.314 62.526 61.300 -0.147 0.000 1.363 271 I CB -0.556 37.351 38.000 -0.155 0.000 1.051 271 I HN 0.292 nan 8.210 nan 0.000 0.413 272 G N -0.391 108.156 108.800 -0.422 0.000 2.422 272 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 272 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 272 G C 1.722 176.482 174.900 -0.233 0.000 1.140 272 G CA 0.708 45.387 45.100 -0.701 0.000 0.775 272 G HN 0.349 nan 8.290 nan 0.000 0.545 273 S N 0.115 115.774 115.700 -0.069 0.000 2.419 273 S HA -0.083 4.386 4.470 -0.002 0.000 0.233 273 S C 2.441 176.883 174.600 -0.263 0.000 1.016 273 S CA 0.891 59.033 58.200 -0.096 0.000 0.974 273 S CB -0.058 63.108 63.200 -0.056 0.000 0.786 273 S HN 0.201 nan 8.310 nan 0.000 0.492 274 V N 1.617 121.407 119.914 -0.207 0.000 2.407 274 V HA -0.140 3.979 4.120 -0.002 0.000 0.248 274 V C 2.568 178.539 176.094 -0.205 0.000 1.055 274 V CA 1.908 64.088 62.300 -0.200 0.000 1.049 274 V CB -1.380 30.367 31.823 -0.126 0.000 0.662 274 V HN 0.585 nan 8.190 nan 0.000 0.455 275 G N -0.356 108.323 108.800 -0.200 0.000 2.403 275 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 275 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 275 G C 1.569 176.298 174.900 -0.286 0.000 1.154 275 G CA 0.638 45.622 45.100 -0.192 0.000 0.784 275 G HN 0.455 nan 8.290 nan 0.000 0.538 276 L N -0.037 120.934 121.223 -0.420 0.000 2.017 276 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 276 L C 2.814 179.179 176.870 -0.843 0.000 1.073 276 L CA 0.632 54.978 54.840 -0.823 0.000 0.745 276 L CB -0.422 40.896 42.059 -1.234 0.000 0.894 276 L HN 0.157 nan 8.230 nan 0.000 0.432 277 L N -0.128 120.731 121.223 -0.605 0.000 2.275 277 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 277 L C 1.465 178.349 176.870 0.022 0.000 1.119 277 L CA 0.672 55.358 54.840 -0.256 0.000 0.790 277 L CB -0.474 41.367 42.059 -0.364 0.000 0.919 277 L HN 0.347 nan 8.230 nan 0.000 0.443 278 N N -0.382 118.282 118.700 -0.061 0.000 2.336 278 N HA 0.142 4.881 4.740 -0.002 0.000 0.189 278 N C 0.290 175.829 175.510 0.048 0.000 1.113 278 N CA 0.120 53.182 53.050 0.020 0.000 0.858 278 N CB -0.009 38.463 38.487 -0.026 0.000 0.970 278 N HN 0.187 nan 8.380 nan 0.000 0.471 279 L N 1.736 122.967 121.223 0.012 0.000 2.514 279 L HA -0.040 4.299 4.340 -0.002 0.000 0.280 279 L C 0.881 177.844 176.870 0.154 0.000 1.223 279 L CA -0.130 54.686 54.840 -0.040 0.000 0.864 279 L CB 0.260 42.116 42.059 -0.337 0.000 1.118 279 L HN 0.258 nan 8.230 nan 0.000 0.494 280 D N 1.158 121.625 120.400 0.111 0.000 2.384 280 D HA -0.038 4.601 4.640 -0.002 0.000 0.244 280 D C 0.372 176.855 176.300 0.305 0.000 1.251 280 D CA -0.468 53.646 54.000 0.189 0.000 0.961 280 D CB 0.551 41.422 40.800 0.118 0.000 1.116 280 D HN 0.409 nan 8.370 nan 0.000 0.484 281 D N -0.259 120.320 120.400 0.299 0.000 2.149 281 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 281 D C 2.069 178.540 176.300 0.285 0.000 0.990 281 D CA 1.370 55.577 54.000 0.346 0.000 0.839 281 D CB -0.426 40.497 40.800 0.206 0.000 0.948 281 D HN 0.342 nan 8.370 nan 0.000 0.460 282 S N 0.210 116.025 115.700 0.191 0.000 2.374 282 S HA -0.195 4.274 4.470 -0.002 0.000 0.227 282 S C 1.693 176.383 174.600 0.150 0.000 1.037 282 S CA 0.752 59.041 58.200 0.147 0.000 1.024 282 S CB -0.488 62.774 63.200 0.104 0.000 0.861 282 S HN 0.336 nan 8.310 nan 0.000 0.456 283 F N 1.794 121.733 119.950 -0.018 0.000 2.102 283 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 283 F C 1.661 177.428 175.800 -0.054 0.000 1.105 283 F CA 1.324 59.256 58.000 -0.114 0.000 1.239 283 F CB -0.485 38.319 39.000 -0.325 0.000 0.991 283 F HN 0.125 nan 8.300 nan 0.000 0.474 284 F N 0.920 120.947 119.950 0.128 0.000 2.234 284 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 284 F C 2.240 178.013 175.800 -0.046 0.000 1.087 284 F CA 1.332 59.327 58.000 -0.007 0.000 1.340 284 F CB -1.066 38.010 39.000 0.127 0.000 1.031 284 F HN -0.019 nan 8.300 nan 0.000 0.500 285 D N -0.233 120.275 120.400 0.180 0.000 2.117 285 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 285 D C 2.073 178.411 176.300 0.063 0.000 0.987 285 D CA 1.109 55.181 54.000 0.119 0.000 0.829 285 D CB -0.772 40.103 40.800 0.124 0.000 0.961 285 D HN 0.250 nan 8.370 nan 0.000 0.460 286 F N 1.332 121.210 119.950 -0.119 0.000 2.102 286 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 286 F C 2.140 177.815 175.800 -0.209 0.000 1.105 286 F CA 1.050 58.950 58.000 -0.166 0.000 1.239 286 F CB -0.231 38.645 39.000 -0.207 0.000 0.991 286 F HN -0.211 nan 8.300 nan 0.000 0.474 287 V N 1.172 120.930 119.914 -0.259 0.000 2.261 287 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 287 V C 2.611 178.673 176.094 -0.054 0.000 1.047 287 V CA 2.296 64.440 62.300 -0.259 0.000 1.015 287 V CB -0.837 30.845 31.823 -0.235 0.000 0.642 287 V HN 0.331 nan 8.190 nan 0.000 0.446 288 R N 0.002 120.524 120.500 0.037 0.000 2.083 288 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 288 R C 2.287 178.693 176.300 0.177 0.000 1.137 288 R CA 1.837 58.034 56.100 0.161 0.000 0.951 288 R CB -0.183 30.185 30.300 0.113 0.000 0.851 288 R HN 0.485 nan 8.270 nan 0.000 0.434 289 E N -0.297 119.900 120.200 -0.004 0.000 2.208 289 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 289 E C 1.933 178.411 176.600 -0.204 0.000 0.988 289 E CA 1.346 57.704 56.400 -0.071 0.000 0.828 289 E CB -0.207 29.442 29.700 -0.086 0.000 0.763 289 E HN 0.400 nan 8.360 nan 0.000 0.478 290 T N 0.757 115.068 114.554 -0.404 0.000 2.674 290 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 290 T C 1.673 176.152 174.700 -0.368 0.000 1.039 290 T CA 1.184 62.956 62.100 -0.546 0.000 1.150 290 T CB -0.425 67.903 68.868 -0.900 0.000 0.864 290 T HN 0.181 nan 8.240 nan 0.000 0.427 291 Y N 1.212 121.454 120.300 -0.097 0.000 2.352 291 Y HA 0.027 4.576 4.550 -0.002 0.000 0.292 291 Y C 2.623 178.441 175.900 -0.136 0.000 1.136 291 Y CA 0.545 58.654 58.100 0.016 0.000 1.227 291 Y CB -0.339 38.281 38.460 0.267 0.000 0.991 291 Y HN 0.055 nan 8.280 nan 0.000 0.545 292 R N 0.808 121.246 120.500 -0.102 0.000 2.070 292 R HA -0.186 4.153 4.340 -0.002 0.000 0.233 292 R C 1.854 177.938 176.300 -0.360 0.000 1.137 292 R CA 1.995 57.745 56.100 -0.583 0.000 0.945 292 R CB -0.185 29.930 30.300 -0.309 0.000 0.845 292 R HN 0.392 nan 8.270 nan 0.000 0.430 293 E N -0.285 119.785 120.200 -0.217 0.000 2.153 293 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 293 E C 2.245 178.757 176.600 -0.147 0.000 0.988 293 E CA 1.072 57.371 56.400 -0.167 0.000 0.811 293 E CB 0.026 29.639 29.700 -0.146 0.000 0.746 293 E HN 0.348 nan 8.360 nan 0.000 0.466 294 R N 0.330 120.745 120.500 -0.141 0.000 2.066 294 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 294 R C 2.486 178.738 176.300 -0.080 0.000 1.131 294 R CA 1.110 57.153 56.100 -0.095 0.000 0.955 294 R CB -0.417 29.845 30.300 -0.063 0.000 0.851 294 R HN 0.033 nan 8.270 nan 0.000 0.432 295 V N 1.626 121.479 119.914 -0.103 0.000 2.287 295 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 295 V C 2.047 178.077 176.094 -0.107 0.000 1.053 295 V CA 1.931 64.170 62.300 -0.102 0.000 1.027 295 V CB -0.489 31.219 31.823 -0.192 0.000 0.646 295 V HN 0.371 nan 8.190 nan 0.000 0.447 296 E N -0.151 119.957 120.200 -0.153 0.000 2.085 296 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 296 E C 2.268 178.828 176.600 -0.066 0.000 0.994 296 E CA 1.909 58.247 56.400 -0.103 0.000 0.801 296 E CB -0.359 29.270 29.700 -0.118 0.000 0.743 296 E HN 0.620 nan 8.360 nan 0.000 0.453 297 T N 0.826 115.336 114.554 -0.074 0.000 2.684 297 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 297 T C 2.117 176.784 174.700 -0.054 0.000 1.036 297 T CA 1.353 63.418 62.100 -0.059 0.000 1.148 297 T CB -0.291 68.540 68.868 -0.062 0.000 0.863 297 T HN -0.014 nan 8.240 nan 0.000 0.436 298 V N 1.519 121.395 119.914 -0.063 0.000 2.307 298 V HA -0.110 4.009 4.120 -0.002 0.000 0.245 298 V C 2.527 178.548 176.094 -0.122 0.000 1.045 298 V CA 1.420 63.672 62.300 -0.081 0.000 1.024 298 V CB -0.788 30.993 31.823 -0.070 0.000 0.651 298 V HN 0.424 nan 8.190 nan 0.000 0.449 299 L N -0.422 120.752 121.223 -0.082 0.000 2.042 299 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 299 L C 2.615 179.472 176.870 -0.021 0.000 1.076 299 L CA 1.860 56.674 54.840 -0.043 0.000 0.749 299 L CB -0.667 41.466 42.059 0.123 0.000 0.893 299 L HN 0.302 nan 8.230 nan 0.000 0.432 300 K N 0.052 120.447 120.400 -0.008 0.000 2.057 300 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 300 K C 2.142 178.733 176.600 -0.014 0.000 1.050 300 K CA 1.203 57.492 56.287 0.004 0.000 0.935 300 K CB -0.072 32.422 32.500 -0.010 0.000 0.715 300 K HN 0.275 nan 8.250 nan 0.000 0.439 301 K N 0.831 121.217 120.400 -0.025 0.000 2.097 301 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 301 K C 2.147 178.797 176.600 0.083 0.000 1.050 301 K CA 0.967 57.276 56.287 0.038 0.000 0.938 301 K CB -0.122 32.415 32.500 0.062 0.000 0.718 301 K HN 0.121 nan 8.250 nan 0.000 0.442 302 L N 1.299 122.455 121.223 -0.112 0.000 2.056 302 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 302 L C 2.670 179.483 176.870 -0.095 0.000 1.078 302 L CA 1.405 56.101 54.840 -0.240 0.000 0.749 302 L CB -0.569 41.028 42.059 -0.770 0.000 0.901 302 L HN 0.316 nan 8.230 nan 0.000 0.433 303 E N 0.543 120.738 120.200 -0.009 0.000 2.072 303 E HA -0.246 4.103 4.350 -0.002 0.000 0.191 303 E C 1.766 178.405 176.600 0.065 0.000 0.985 303 E CA 1.248 57.744 56.400 0.160 0.000 0.801 303 E CB -0.318 29.518 29.700 0.227 0.000 0.750 303 E HN 0.483 nan 8.360 nan 0.000 0.452 304 E N 0.105 120.302 120.200 -0.004 0.000 2.204 304 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 304 E C 1.143 177.641 176.600 -0.170 0.000 0.990 304 E CA 1.157 57.495 56.400 -0.103 0.000 0.821 304 E CB -0.128 29.457 29.700 -0.191 0.000 0.750 304 E HN 0.531 nan 8.360 nan 0.000 0.477 305 H N -1.137 117.924 119.070 -0.014 0.000 2.538 305 H HA 0.193 4.748 4.556 -0.002 0.000 0.286 305 H C 1.070 176.394 175.328 -0.006 0.000 1.035 305 H CA 0.372 56.412 56.048 -0.014 0.000 1.169 305 H CB 0.590 30.334 29.762 -0.030 0.000 1.417 305 H HN 0.287 nan 8.280 nan 0.000 0.567 306 G N 0.693 109.544 108.800 0.085 0.000 2.162 306 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 306 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 306 G C 0.267 175.218 174.900 0.085 0.000 0.976 306 G CA 0.123 45.266 45.100 0.071 0.000 0.655 306 G HN 0.443 nan 8.290 nan 0.000 0.533 307 L N 1.161 122.447 121.223 0.105 0.000 2.410 307 L HA 0.426 4.765 4.340 -0.002 0.000 0.273 307 L C 1.895 178.919 176.870 0.256 0.000 1.144 307 L CA 0.421 55.334 54.840 0.120 0.000 0.863 307 L CB 0.663 42.749 42.059 0.045 0.000 1.140 307 L HN 0.290 nan 8.230 nan 0.000 0.463 308 K N 3.541 124.052 120.400 0.184 0.000 2.108 308 K HA 0.153 4.472 4.320 -0.002 0.000 0.204 308 K C 0.929 177.576 176.600 0.079 0.000 1.036 308 K CA 0.226 56.590 56.287 0.127 0.000 0.965 308 K CB -0.385 32.139 32.500 0.041 0.000 0.804 308 K HN 0.678 nan 8.250 nan 0.000 0.454 309 R N 1.654 122.207 120.500 0.088 0.000 2.429 309 R HA 0.388 4.727 4.340 -0.002 0.000 0.302 309 R C -0.914 175.486 176.300 0.167 0.000 1.268 309 R CA -0.282 55.842 56.100 0.040 0.000 1.090 309 R CB -0.490 29.821 30.300 0.018 0.000 1.102 309 R HN 0.594 nan 8.270 nan 0.000 0.522 310 F N -1.761 118.200 119.950 0.019 0.000 2.645 310 F HA 0.502 5.028 4.527 -0.001 0.000 0.310 310 F C -0.426 175.405 175.800 0.052 0.000 1.102 310 F CA -1.321 56.703 58.000 0.040 0.000 0.952 310 F CB 1.220 40.237 39.000 0.029 0.000 1.326 310 F HN 0.073 nan 8.300 nan 0.000 0.456 311 T N -0.597 114.099 114.554 0.237 0.000 2.867 311 T HA 0.492 4.841 4.350 -0.002 0.000 0.282 311 T C -0.848 173.963 174.700 0.185 0.000 1.000 311 T CA -0.997 61.191 62.100 0.146 0.000 1.042 311 T CB 1.367 70.373 68.868 0.229 0.000 0.973 311 T HN 0.728 nan 8.240 nan 0.000 0.465 312 K N 4.070 124.525 120.400 0.092 0.000 2.268 312 K HA 0.341 4.660 4.320 -0.002 0.000 0.276 312 K C -2.265 174.396 176.600 0.102 0.000 1.080 312 K CA -1.717 54.635 56.287 0.108 0.000 0.910 312 K CB 0.746 33.276 32.500 0.051 0.000 1.163 312 K HN 0.556 nan 8.250 nan 0.000 0.465 313 P HA 0.104 nan 4.420 nan 0.000 0.275 313 P C -0.210 177.196 177.300 0.178 0.000 1.228 313 P CA -0.314 62.855 63.100 0.116 0.000 0.786 313 P CB 1.520 33.290 31.700 0.118 0.000 0.927 314 S N 0.238 115.995 115.700 0.096 0.000 2.503 314 S HA 0.289 4.758 4.470 -0.002 0.000 0.217 314 S C 0.963 175.547 174.600 -0.026 0.000 0.999 314 S CA 0.556 58.813 58.200 0.095 0.000 0.914 314 S CB 0.047 63.259 63.200 0.020 0.000 0.782 314 S HN 0.845 nan 8.310 nan 0.000 0.520 315 G N -0.464 108.256 108.800 -0.133 0.000 2.645 315 G HA2 0.663 4.622 3.960 -0.002 0.000 0.292 315 G HA3 0.663 4.622 3.960 -0.002 0.000 0.292 315 G C -0.691 173.975 174.900 -0.391 0.000 1.415 315 G CA -0.032 44.794 45.100 -0.456 0.000 0.785 315 G HN 0.746 nan 8.290 nan 0.000 0.483 316 A N -1.474 121.009 122.820 -0.562 0.000 6.506 316 A HA 0.225 4.544 4.320 -0.002 0.000 0.234 316 A C 0.209 177.475 177.584 -0.530 0.000 2.257 316 A CA 1.332 52.910 52.037 -0.766 0.000 0.695 316 A CB -1.408 16.989 19.000 -1.004 0.000 0.929 316 A HN 2.341 nan 8.150 nan 0.000 0.364 317 F N -2.939 116.611 119.950 -0.667 0.000 2.850 317 F HA 0.697 5.223 4.527 -0.001 0.000 0.329 317 F C -0.316 175.133 175.800 -0.585 0.000 1.182 317 F CA -0.969 56.721 58.000 -0.516 0.000 1.270 317 F CB -0.582 38.055 39.000 -0.604 0.000 0.979 317 F HN 0.435 nan 8.300 nan 0.000 0.506 318 Y N 1.007 121.269 120.300 -0.062 0.000 2.468 318 Y HA 0.723 5.272 4.550 -0.002 0.000 0.342 318 Y C -0.146 175.728 175.900 -0.044 0.000 1.021 318 Y CA -1.947 56.120 58.100 -0.055 0.000 1.079 318 Y CB 1.906 40.241 38.460 -0.208 0.000 1.226 318 Y HN -0.020 nan 8.280 nan 0.000 0.460 319 I N 2.184 122.841 120.570 0.144 0.000 2.447 319 I HA 0.310 4.479 4.170 -0.002 0.000 0.287 319 I C -0.795 175.363 176.117 0.068 0.000 1.023 319 I CA -0.503 60.856 61.300 0.099 0.000 1.083 319 I CB 2.020 40.067 38.000 0.077 0.000 1.245 319 I HN 0.583 nan 8.210 nan 0.000 0.434 320 T N 5.374 119.969 114.554 0.068 0.000 2.795 320 T HA 0.758 5.107 4.350 -0.002 0.000 0.282 320 T C -0.261 174.532 174.700 0.155 0.000 0.980 320 T CA -0.477 61.655 62.100 0.053 0.000 1.012 320 T CB 1.527 70.388 68.868 -0.012 0.000 0.936 320 T HN 0.690 nan 8.240 nan 0.000 0.457 321 A N 1.974 124.871 122.820 0.128 0.000 2.515 321 A HA 0.821 5.140 4.320 -0.002 0.000 0.298 321 A C -0.438 177.211 177.584 0.108 0.000 1.059 321 A CA -0.870 51.265 52.037 0.162 0.000 0.698 321 A CB 1.070 20.142 19.000 0.120 0.000 1.289 321 A HN 0.878 nan 8.150 nan 0.000 0.404 322 E N 1.445 121.710 120.200 0.108 0.000 2.156 322 E HA 0.624 4.973 4.350 -0.002 0.000 0.279 322 E C -0.805 175.801 176.600 0.010 0.000 0.965 322 E CA -0.512 55.920 56.400 0.053 0.000 0.789 322 E CB 0.788 30.517 29.700 0.048 0.000 1.098 322 E HN 0.664 nan 8.360 nan 0.000 0.397 323 L N 2.887 124.081 121.223 -0.048 0.000 2.375 323 L HA 0.537 4.876 4.340 -0.002 0.000 0.268 323 L C -1.678 175.120 176.870 -0.120 0.000 1.058 323 L CA -2.117 52.647 54.840 -0.127 0.000 0.803 323 L CB 2.305 44.210 42.059 -0.256 0.000 1.212 323 L HN 0.524 nan 8.230 nan 0.000 0.451 324 P HA 0.128 nan 4.420 nan 0.000 0.212 324 P C -0.937 176.298 177.300 -0.109 0.000 1.816 324 P CA 0.029 63.071 63.100 -0.098 0.000 0.944 324 P CB -0.056 31.595 31.700 -0.082 0.000 1.896 325 V N -3.754 116.091 119.914 -0.115 0.000 3.040 325 V HA 0.733 4.852 4.120 -0.002 0.000 0.312 325 V C 1.386 177.464 176.094 -0.027 0.000 1.115 325 V CA -0.363 61.896 62.300 -0.067 0.000 0.998 325 V CB 1.048 32.769 31.823 -0.170 0.000 1.042 325 V HN 0.055 nan 8.190 nan 0.000 0.433 326 E N 0.890 121.103 120.200 0.022 0.000 2.047 326 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 326 E C 0.662 177.271 176.600 0.015 0.000 0.987 326 E CA 1.805 58.214 56.400 0.015 0.000 0.799 326 E CB -0.157 29.557 29.700 0.023 0.000 0.752 326 E HN 1.004 nan 8.360 nan 0.000 0.449 327 D N -2.091 118.333 120.400 0.039 0.000 2.549 327 D HA 0.604 5.243 4.640 -0.002 0.000 0.251 327 D C 0.630 176.946 176.300 0.025 0.000 1.153 327 D CA 0.161 54.181 54.000 0.034 0.000 0.861 327 D CB 1.315 42.146 40.800 0.053 0.000 1.207 327 D HN 0.117 nan 8.370 nan 0.000 0.543 328 A N 3.734 126.562 122.820 0.013 0.000 1.930 328 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 328 A C 1.790 179.415 177.584 0.068 0.000 1.175 328 A CA 1.404 53.461 52.037 0.033 0.000 0.627 328 A CB -0.411 18.611 19.000 0.036 0.000 0.815 328 A HN 0.705 nan 8.150 nan 0.000 0.443 329 E N -0.315 119.912 120.200 0.045 0.000 2.153 329 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 329 E C 1.977 178.579 176.600 0.004 0.000 0.988 329 E CA 1.255 57.671 56.400 0.026 0.000 0.811 329 E CB -0.104 29.611 29.700 0.026 0.000 0.746 329 E HN 0.778 nan 8.360 nan 0.000 0.466 330 E N -0.430 119.791 120.200 0.035 0.000 2.072 330 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 330 E C 1.844 178.487 176.600 0.071 0.000 0.985 330 E CA 0.908 57.346 56.400 0.063 0.000 0.801 330 E CB -0.213 29.569 29.700 0.135 0.000 0.750 330 E HN 0.325 nan 8.360 nan 0.000 0.452 331 F N 1.184 121.000 119.950 -0.223 0.000 2.186 331 F HA -0.032 4.494 4.527 -0.001 0.000 0.299 331 F C 1.983 177.678 175.800 -0.175 0.000 1.090 331 F CA 1.427 59.120 58.000 -0.513 0.000 1.307 331 F CB -0.462 38.024 39.000 -0.858 0.000 1.019 331 F HN 0.077 nan 8.300 nan 0.000 0.489 332 A N 0.841 123.520 122.820 -0.234 0.000 1.902 332 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 332 A C 2.436 179.882 177.584 -0.230 0.000 1.181 332 A CA 2.486 54.364 52.037 -0.266 0.000 0.623 332 A CB -1.399 17.548 19.000 -0.088 0.000 0.818 332 A HN 0.444 nan 8.150 nan 0.000 0.443 333 R N -1.331 119.057 120.500 -0.186 0.000 2.075 333 R HA -0.057 4.282 4.340 -0.002 0.000 0.232 333 R C 1.263 177.455 176.300 -0.179 0.000 1.126 333 R CA 1.251 57.182 56.100 -0.282 0.000 0.963 333 R CB -1.571 28.443 30.300 -0.477 0.000 0.858 333 R HN 0.788 nan 8.270 nan 0.000 0.435 337 T N -2.852 111.620 114.554 -0.136 0.000 2.706 337 T HA -0.024 4.325 4.350 -0.002 0.000 0.255 337 T C 0.809 175.377 174.700 -0.221 0.000 1.048 337 T CA 1.559 63.596 62.100 -0.105 0.000 1.153 337 T CB -0.244 68.604 68.868 -0.034 0.000 0.865 337 T HN 0.061 nan 8.240 nan 0.000 0.414 338 D N 0.718 120.843 120.400 -0.457 0.000 2.491 338 D HA 0.432 5.071 4.640 -0.002 0.000 0.228 338 D C -0.893 174.982 176.300 -0.708 0.000 1.183 338 D CA -0.239 53.431 54.000 -0.549 0.000 0.827 338 D CB -0.166 40.308 40.800 -0.544 0.000 0.989 338 D HN 0.425 nan 8.370 nan 0.000 0.494 339 F N 0.122 119.628 119.950 -0.739 0.000 2.650 339 F HA 0.542 5.069 4.527 -0.001 0.000 0.310 339 F C -0.763 174.859 175.800 -0.296 0.000 1.112 339 F CA -0.334 57.314 58.000 -0.586 0.000 0.986 339 F CB 0.656 39.130 39.000 -0.876 0.000 1.285 339 F HN -0.043 nan 8.300 nan 0.000 0.440 343 G N 0.178 108.919 108.800 -0.100 0.000 2.179 343 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.257 343 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.257 343 G C 0.062 174.917 174.900 -0.076 0.000 1.010 343 G CA 0.867 45.913 45.100 -0.092 0.000 0.736 343 G HN 0.867 nan 8.290 nan 0.000 0.513 344 E N -0.923 119.239 120.200 -0.064 0.000 2.312 344 E HA 0.728 5.077 4.350 -0.002 0.000 0.267 344 E C -0.427 176.193 176.600 0.034 0.000 0.894 344 E CA -0.447 55.954 56.400 0.002 0.000 0.773 344 E CB 2.391 32.165 29.700 0.123 0.000 1.241 344 E HN 0.147 nan 8.360 nan 0.000 0.432 345 T N 0.268 114.874 114.554 0.086 0.000 2.843 345 T HA 0.521 4.870 4.350 -0.002 0.000 0.302 345 T C -1.035 173.756 174.700 0.150 0.000 1.232 345 T CA -0.274 61.908 62.100 0.137 0.000 1.009 345 T CB 1.941 70.839 68.868 0.050 0.000 1.254 345 T HN 0.389 nan 8.240 nan 0.000 0.504 349 A N 2.111 124.989 122.820 0.096 0.000 2.249 349 A HA 0.936 5.255 4.320 -0.002 0.000 0.314 349 A C -2.604 175.060 177.584 0.133 0.000 1.290 349 A CA -1.830 50.285 52.037 0.130 0.000 0.893 349 A CB 0.425 19.542 19.000 0.195 0.000 1.165 349 A HN 0.761 nan 8.150 nan 0.000 0.530 350 P HA 0.051 nan 4.420 nan 0.000 0.268 350 P C 0.626 178.048 177.300 0.204 0.000 1.205 350 P CA -0.189 62.986 63.100 0.124 0.000 0.771 350 P CB 0.655 32.409 31.700 0.090 0.000 0.858 351 L N 3.937 125.275 121.223 0.192 0.000 2.554 351 L HA 0.023 4.362 4.340 -0.002 0.000 0.226 351 L C 2.269 179.378 176.870 0.399 0.000 1.137 351 L CA 0.971 55.986 54.840 0.290 0.000 0.863 351 L CB -0.781 41.389 42.059 0.184 0.000 0.985 351 L HN 0.269 nan 8.230 nan 0.000 0.451 352 R N -1.088 119.558 120.500 0.243 0.000 2.159 352 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 352 R C 1.839 178.236 176.300 0.163 0.000 1.131 352 R CA 1.404 57.618 56.100 0.191 0.000 0.982 352 R CB -1.179 29.168 30.300 0.079 0.000 0.868 352 R HN 0.328 nan 8.270 nan 0.000 0.453 353 G N -0.087 108.758 108.800 0.074 0.000 2.598 353 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.215 353 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.215 353 G C 0.632 175.292 174.900 -0.400 0.000 1.131 353 G CA -0.017 44.984 45.100 -0.164 0.000 0.785 353 G HN 0.336 nan 8.290 nan 0.000 0.539 354 F N -0.849 118.979 119.950 -0.203 0.000 2.765 354 F HA 0.396 4.922 4.527 -0.002 0.000 0.302 354 F C 0.108 175.530 175.800 -0.630 0.000 1.111 354 F CA -0.548 57.152 58.000 -0.500 0.000 1.359 354 F CB 0.161 38.902 39.000 -0.432 0.000 1.097 354 F HN -0.046 nan 8.300 nan 0.000 0.577 355 Y N -0.711 119.519 120.300 -0.116 0.000 2.468 355 Y HA 0.397 4.946 4.550 -0.002 0.000 0.342 355 Y C 0.700 176.637 175.900 0.062 0.000 1.021 355 Y CA -0.966 57.149 58.100 0.024 0.000 1.079 355 Y CB 1.498 40.008 38.460 0.084 0.000 1.226 355 Y HN -0.215 nan 8.280 nan 0.000 0.460 356 L N 0.290 121.737 121.223 0.372 0.000 2.221 356 L HA 0.078 4.417 4.340 -0.002 0.000 0.202 356 L C 0.506 177.504 176.870 0.212 0.000 1.074 356 L CA 0.475 55.484 54.840 0.282 0.000 0.795 356 L CB 0.042 42.287 42.059 0.310 0.000 0.960 356 L HN 0.616 nan 8.230 nan 0.000 0.458 357 T N 3.288 117.986 114.554 0.240 0.000 2.831 357 T HA 0.067 4.416 4.350 -0.002 0.000 0.291 357 T C -2.246 172.524 174.700 0.115 0.000 0.981 357 T CA -0.769 61.433 62.100 0.170 0.000 1.174 357 T CB 0.181 69.161 68.868 0.186 0.000 0.929 357 T HN 0.044 nan 8.240 nan 0.000 0.532 358 P HA 0.275 nan 4.420 nan 0.000 0.271 358 P C 1.011 178.318 177.300 0.012 0.000 1.216 358 P CA 0.145 63.272 63.100 0.045 0.000 0.771 358 P CB 0.809 32.534 31.700 0.042 0.000 0.864 359 G N 1.925 110.716 108.800 -0.014 0.000 2.258 359 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.233 359 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.233 359 G C -0.029 174.802 174.900 -0.116 0.000 1.006 359 G CA -0.233 44.840 45.100 -0.044 0.000 0.620 359 G HN 0.482 nan 8.290 nan 0.000 0.511 360 L N 0.665 121.767 121.223 -0.202 0.000 2.371 360 L HA 0.513 4.852 4.340 -0.002 0.000 0.272 360 L C 1.721 178.178 176.870 -0.688 0.000 1.124 360 L CA 0.670 55.210 54.840 -0.500 0.000 0.816 360 L CB 1.054 42.688 42.059 -0.709 0.000 1.129 360 L HN 1.141 nan 8.230 nan 0.000 0.448 361 G N 1.769 110.192 108.800 -0.627 0.000 2.147 361 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 361 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 361 G C 0.890 175.753 174.900 -0.062 0.000 1.005 361 G CA 0.466 45.414 45.100 -0.253 0.000 0.713 361 G HN 0.775 nan 8.290 nan 0.000 0.515 362 K N -0.283 120.069 120.400 -0.081 0.000 2.097 362 K HA -0.000 4.319 4.320 -0.002 0.000 0.205 362 K C 2.077 178.672 176.600 -0.009 0.000 1.050 362 K CA 1.429 57.699 56.287 -0.029 0.000 0.938 362 K CB -0.092 32.388 32.500 -0.033 0.000 0.718 362 K HN 0.418 nan 8.250 nan 0.000 0.442 363 K N 0.638 121.028 120.400 -0.016 0.000 2.372 363 K HA 0.125 4.444 4.320 -0.002 0.000 0.200 363 K C -0.325 176.274 176.600 -0.001 0.000 1.022 363 K CA 0.070 56.346 56.287 -0.018 0.000 1.125 363 K CB 0.729 33.211 32.500 -0.029 0.000 0.855 363 K HN 0.148 nan 8.250 nan 0.000 0.524 364 E N 1.611 121.831 120.200 0.033 0.000 2.212 364 E HA 0.482 4.831 4.350 -0.002 0.000 0.270 364 E C -0.383 176.260 176.600 0.072 0.000 0.956 364 E CA -0.775 55.665 56.400 0.067 0.000 0.825 364 E CB 1.921 31.696 29.700 0.124 0.000 1.167 364 E HN 0.117 nan 8.360 nan 0.000 0.400 365 I N -2.093 118.514 120.570 0.061 0.000 3.074 365 I HA 0.614 4.783 4.170 -0.002 0.000 0.310 365 I C -1.012 175.113 176.117 0.014 0.000 1.153 365 I CA -1.179 60.153 61.300 0.054 0.000 0.993 365 I CB 2.369 40.409 38.000 0.066 0.000 1.237 365 I HN 0.318 nan 8.210 nan 0.000 0.443 366 R N 3.520 124.016 120.500 -0.007 0.000 2.562 366 R HA 0.740 5.079 4.340 -0.002 0.000 0.298 366 R C -1.761 174.566 176.300 0.046 0.000 0.961 366 R CA -0.710 55.359 56.100 -0.051 0.000 0.881 366 R CB 1.870 32.033 30.300 -0.229 0.000 1.159 366 R HN 0.778 nan 8.270 nan 0.000 0.450 367 I N 3.135 123.753 120.570 0.080 0.000 2.406 367 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 367 I C -0.262 175.969 176.117 0.190 0.000 0.999 367 I CA -0.798 60.566 61.300 0.107 0.000 1.124 367 I CB 2.035 40.065 38.000 0.051 0.000 1.289 367 I HN 0.649 nan 8.210 nan 0.000 0.441 368 A N 5.414 128.364 122.820 0.216 0.000 2.260 368 A HA 0.378 4.697 4.320 -0.002 0.000 0.308 368 A C -0.174 177.463 177.584 0.088 0.000 1.254 368 A CA -0.373 51.808 52.037 0.239 0.000 0.874 368 A CB 0.309 19.502 19.000 0.322 0.000 1.153 368 A HN 0.864 nan 8.150 nan 0.000 0.527 369 C N 3.705 123.032 119.300 0.045 0.000 2.861 369 C HA 0.322 4.781 4.460 -0.002 0.000 0.542 369 C C 1.381 176.328 174.990 -0.072 0.000 1.074 369 C CA -0.076 58.951 59.018 0.015 0.000 1.232 369 C CB -2.131 25.657 27.740 0.080 0.000 1.433 369 C HN 0.724 nan 8.230 nan 0.000 0.606 370 V N -0.497 119.355 119.914 -0.104 0.000 2.933 370 V HA 0.502 4.621 4.120 -0.002 0.000 0.374 370 V C -0.220 175.832 176.094 -0.069 0.000 1.321 370 V CA 0.138 62.348 62.300 -0.149 0.000 1.290 370 V CB -0.853 30.851 31.823 -0.199 0.000 1.346 370 V HN 0.546 nan 8.190 nan 0.000 0.560 371 L N -0.309 120.883 121.223 -0.052 0.000 2.376 371 L HA 0.617 4.957 4.340 -0.002 0.000 0.258 371 L C 0.042 176.876 176.870 -0.060 0.000 1.013 371 L CA -0.710 54.113 54.840 -0.028 0.000 0.822 371 L CB 2.231 44.305 42.059 0.024 0.000 1.388 371 L HN 0.107 nan 8.230 nan 0.000 0.413 372 E N 2.032 122.202 120.200 -0.050 0.000 2.442 372 E HA -0.061 4.288 4.350 -0.002 0.000 0.262 372 E C 0.600 177.163 176.600 -0.062 0.000 1.004 372 E CA 0.127 56.487 56.400 -0.067 0.000 0.928 372 E CB 1.159 30.835 29.700 -0.041 0.000 0.937 372 E HN 0.646 nan 8.360 nan 0.000 0.446 373 K N 3.833 124.185 120.400 -0.080 0.000 2.107 373 K HA -0.252 4.067 4.320 -0.002 0.000 0.211 373 K C 0.848 177.416 176.600 -0.053 0.000 1.049 373 K CA 2.092 58.336 56.287 -0.071 0.000 0.927 373 K CB -0.082 32.368 32.500 -0.082 0.000 0.714 373 K HN 0.286 nan 8.250 nan 0.000 0.452 374 D N 1.140 121.515 120.400 -0.041 0.000 2.117 374 D HA -0.054 4.585 4.640 -0.002 0.000 0.198 374 D C 2.107 178.387 176.300 -0.032 0.000 0.982 374 D CA 0.978 54.959 54.000 -0.031 0.000 0.828 374 D CB -0.171 40.617 40.800 -0.019 0.000 0.967 374 D HN 0.198 nan 8.370 nan 0.000 0.464 375 L N 0.148 121.358 121.223 -0.021 0.000 2.056 375 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 375 L C 2.476 179.294 176.870 -0.087 0.000 1.078 375 L CA 0.607 55.437 54.840 -0.016 0.000 0.749 375 L CB -0.322 41.771 42.059 0.056 0.000 0.901 375 L HN 0.072 nan 8.230 nan 0.000 0.433 376 L N -0.335 120.851 121.223 -0.061 0.000 2.012 376 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 376 L C 2.929 179.744 176.870 -0.092 0.000 1.073 376 L CA 1.769 56.565 54.840 -0.073 0.000 0.748 376 L CB -0.592 41.436 42.059 -0.052 0.000 0.891 376 L HN 0.434 nan 8.230 nan 0.000 0.431 377 S N -0.233 115.423 115.700 -0.073 0.000 2.368 377 S HA -0.274 4.195 4.470 -0.002 0.000 0.225 377 S C 2.023 176.580 174.600 -0.071 0.000 1.030 377 S CA 1.265 59.431 58.200 -0.055 0.000 0.999 377 S CB -0.404 62.775 63.200 -0.036 0.000 0.844 377 S HN 0.277 nan 8.310 nan 0.000 0.459 378 R N 2.332 122.767 120.500 -0.109 0.000 2.075 378 R HA 0.195 4.534 4.340 -0.002 0.000 0.232 378 R C 2.422 178.567 176.300 -0.258 0.000 1.126 378 R CA 1.569 57.583 56.100 -0.143 0.000 0.963 378 R CB -1.317 28.896 30.300 -0.144 0.000 0.858 378 R HN 0.470 nan 8.270 nan 0.000 0.435 379 A N 0.698 123.271 122.820 -0.412 0.000 1.940 379 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 379 A C 1.993 179.471 177.584 -0.176 0.000 1.176 379 A CA 1.547 53.325 52.037 -0.433 0.000 0.631 379 A CB -0.510 18.292 19.000 -0.330 0.000 0.814 379 A HN 0.312 nan 8.150 nan 0.000 0.446 380 I N 0.188 120.679 120.570 -0.132 0.000 2.406 380 I HA -0.131 4.038 4.170 -0.002 0.000 0.249 380 I C 1.644 177.673 176.117 -0.146 0.000 1.122 380 I CA 1.134 62.367 61.300 -0.111 0.000 1.431 380 I CB -1.434 36.514 38.000 -0.087 0.000 1.087 380 I HN 0.278 nan 8.210 nan 0.000 0.424 381 D N 1.030 121.376 120.400 -0.090 0.000 2.123 381 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 381 D C 2.431 178.699 176.300 -0.053 0.000 0.992 381 D CA 1.084 55.047 54.000 -0.061 0.000 0.833 381 D CB -0.010 40.811 40.800 0.036 0.000 0.954 381 D HN 0.132 nan 8.370 nan 0.000 0.455 382 V N 1.106 121.016 119.914 -0.007 0.000 2.343 382 V HA -0.148 3.971 4.120 -0.002 0.000 0.247 382 V C 1.484 177.630 176.094 0.087 0.000 1.051 382 V CA 0.538 62.903 62.300 0.108 0.000 1.036 382 V CB -0.370 31.534 31.823 0.135 0.000 0.654 382 V HN 0.105 nan 8.190 nan 0.000 0.451 386 G N 1.795 110.462 108.800 -0.221 0.000 2.408 386 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 386 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 386 G C 1.499 176.394 174.900 -0.010 0.000 1.150 386 G CA 1.100 45.778 45.100 -0.704 0.000 0.776 386 G HN 0.135 nan 8.290 nan 0.000 0.542 387 L N 1.250 122.514 121.223 0.068 0.000 2.093 387 L HA 0.263 4.602 4.340 -0.002 0.000 0.208 387 L C 2.230 179.071 176.870 -0.049 0.000 1.085 387 L CA 1.801 56.608 54.840 -0.055 0.000 0.755 387 L CB -0.872 41.055 42.059 -0.221 0.000 0.904 387 L HN 0.305 nan 8.230 nan 0.000 0.435 391 C N 0.000 119.206 119.300 -0.157 0.000 2.653 391 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 391 C CA 0.000 58.912 59.018 -0.176 0.000 1.963 391 C CB 0.000 27.644 27.740 -0.160 0.000 2.134 391 C HN 0.000 nan 8.230 nan 0.000 0.568