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 2g4c_1_B DATA FIRST_RESID 66 DATA SEQUENCE SEALLEICQR RHFLSGSKQQ LSRDSLLSGC HPGFGPLGVE LRKNLAAEWW DATA SEQUENCE TSVVVFREQV FPVDALHHKP GPLLPGDSAF RLVSAETLRE ILQDKELSKE DATA SEQUENCE QLVTFLENVL KTSGKLRENL LHGALEHYVN CLDLVNKRLP YGLAQIGVCF DATA SEQUENCE HPVXXXXXXX XXXKSIGEKT EASLVWFTPP RTSNQWLDFW LRHRLQWWRK DATA SEQUENCE FAMSPSNFSS SDCQDEEGRK GNKLYYNFPW GKELIETLWN LGDHELLHMY DATA SEQUENCE PGNVSKLHGR DGRKNVVPCV LSVNGDLDRG MLAYLYDSFQ XXXXXXXXXX DATA SEQUENCE XXXRKVLKLH PCLAPIKVAL DVGRGPTLEL RQVCQGLFNE LLENGISVWP DATA SEQUENCE GYLETMQSSL EQLYSKYDEM SILFTVLVTE TTLENGLIHL RSRDTTMKEM DATA SEQUENCE MHISKLKDFL IKYISSAKNV 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.704 174.600 0.173 0.000 1.055 66 S CA 0.000 58.281 58.200 0.134 0.000 1.107 66 S CB 0.000 63.254 63.200 0.090 0.000 0.593 67 E N 1.979 122.311 120.200 0.221 0.000 2.367 67 E HA 0.706 5.050 4.350 -0.010 0.000 0.273 67 E C -0.989 175.745 176.600 0.224 0.000 0.903 67 E CA -0.902 55.661 56.400 0.271 0.000 0.764 67 E CB 1.622 31.559 29.700 0.395 0.000 1.252 67 E HN 0.896 nan 8.360 nan 0.000 0.446 68 A N 2.939 125.910 122.820 0.252 0.000 3.290 68 A HA 0.324 4.638 4.320 -0.010 0.000 0.297 68 A C 0.483 178.046 177.584 -0.035 0.000 1.285 68 A CA -0.399 51.716 52.037 0.130 0.000 1.060 68 A CB -0.672 18.412 19.000 0.139 0.000 1.114 68 A HN 0.490 nan 8.150 nan 0.000 0.601 69 L N -0.053 121.078 121.223 -0.152 0.000 2.286 69 L HA 0.261 4.595 4.340 -0.010 0.000 0.203 69 L C 1.242 177.913 176.870 -0.331 0.000 1.068 69 L CA 1.403 55.905 54.840 -0.564 0.000 0.811 69 L CB -0.247 41.501 42.059 -0.517 0.000 0.989 69 L HN 0.317 nan 8.230 nan 0.000 0.467 70 L N 0.604 121.728 121.223 -0.165 0.000 2.633 70 L HA -0.021 4.313 4.340 -0.010 0.000 0.235 70 L C 2.184 179.026 176.870 -0.047 0.000 1.163 70 L CA 1.009 55.804 54.840 -0.075 0.000 0.859 70 L CB -1.303 40.760 42.059 0.006 0.000 0.973 70 L HN 0.387 nan 8.230 nan 0.000 0.451 71 E N -0.626 119.531 120.200 -0.071 0.000 2.065 71 E HA 0.055 4.399 4.350 -0.010 0.000 0.191 71 E C 2.318 178.893 176.600 -0.041 0.000 0.960 71 E CA 0.618 56.996 56.400 -0.035 0.000 0.824 71 E CB -0.038 29.651 29.700 -0.018 0.000 0.793 71 E HN 0.362 nan 8.360 nan 0.000 0.459 72 I N 1.262 121.771 120.570 -0.102 0.000 2.163 72 I HA -0.313 3.851 4.170 -0.010 0.000 0.243 72 I C 2.521 178.645 176.117 0.012 0.000 1.085 72 I CA 0.900 62.155 61.300 -0.074 0.000 1.347 72 I CB -0.378 37.498 38.000 -0.205 0.000 1.044 72 I HN 0.102 nan 8.210 nan 0.000 0.408 73 C N 0.186 119.470 119.300 -0.026 0.000 2.409 73 C HA -0.190 4.263 4.460 -0.010 0.000 0.284 73 C C 2.794 177.869 174.990 0.142 0.000 1.354 73 C CA 1.202 60.290 59.018 0.117 0.000 1.787 73 C CB -1.291 26.452 27.740 0.006 0.000 1.900 73 C HN 0.583 nan 8.230 nan 0.000 0.520 74 Q N 0.402 120.235 119.800 0.055 0.000 2.107 74 Q HA -0.052 4.282 4.340 -0.010 0.000 0.195 74 Q C 2.363 178.372 176.000 0.015 0.000 0.964 74 Q CA 0.761 56.573 55.803 0.014 0.000 0.833 74 Q CB -0.144 28.591 28.738 -0.006 0.000 0.910 74 Q HN 0.552 nan 8.270 nan 0.000 0.465 75 R N -0.314 120.215 120.500 0.048 0.000 2.152 75 R HA -0.017 4.317 4.340 -0.010 0.000 0.232 75 R C 1.296 177.700 176.300 0.173 0.000 1.117 75 R CA 0.929 57.081 56.100 0.086 0.000 0.981 75 R CB 0.158 30.495 30.300 0.061 0.000 0.870 75 R HN 0.058 nan 8.270 nan 0.000 0.451 76 R N -0.141 120.462 120.500 0.171 0.000 2.507 76 R HA 0.092 4.425 4.340 -0.010 0.000 0.298 76 R C -0.599 175.771 176.300 0.117 0.000 0.999 76 R CA -0.167 56.014 56.100 0.135 0.000 1.082 76 R CB -0.289 30.068 30.300 0.096 0.000 1.246 76 R HN 0.257 nan 8.270 nan 0.000 0.553 77 H N -1.805 117.225 119.070 -0.067 0.000 2.770 77 H HA -0.183 4.367 4.556 -0.010 0.000 0.309 77 H C 0.514 175.756 175.328 -0.144 0.000 1.206 77 H CA 0.535 56.534 56.048 -0.083 0.000 1.147 77 H CB -2.272 27.433 29.762 -0.096 0.000 1.422 77 H HN 0.162 nan 8.280 nan 0.000 0.420 78 F N -0.430 119.572 119.950 0.087 0.000 2.148 78 F HA 0.121 4.642 4.527 -0.011 0.000 0.285 78 F C 1.429 177.309 175.800 0.133 0.000 1.092 78 F CA 0.578 58.617 58.000 0.066 0.000 1.218 78 F CB 0.223 39.234 39.000 0.019 0.000 1.059 78 F HN 0.072 nan 8.300 nan 0.000 0.490 79 L N -0.352 121.064 121.223 0.322 0.000 2.416 79 L HA 0.351 4.685 4.340 -0.010 0.000 0.262 79 L C 0.233 177.149 176.870 0.077 0.000 1.093 79 L CA 0.012 54.995 54.840 0.238 0.000 0.801 79 L CB 1.072 43.230 42.059 0.165 0.000 1.191 79 L HN -0.016 nan 8.230 nan 0.000 0.459 80 S N -0.689 115.001 115.700 -0.017 0.000 2.634 80 S HA 0.899 5.363 4.470 -0.010 0.000 0.296 80 S C -0.335 174.219 174.600 -0.076 0.000 1.104 80 S CA 0.293 58.452 58.200 -0.069 0.000 0.920 80 S CB 1.759 64.915 63.200 -0.072 0.000 1.111 80 S HN 1.187 nan 8.310 nan 0.000 0.493 81 G N 1.596 110.355 108.800 -0.068 0.000 2.592 81 G HA2 -0.017 3.937 3.960 -0.010 0.000 0.684 81 G HA3 -0.017 3.937 3.960 -0.010 0.000 0.684 81 G C -0.148 174.730 174.900 -0.036 0.000 1.291 81 G CA -0.286 44.786 45.100 -0.047 0.000 0.891 81 G HN 0.976 nan 8.290 nan 0.000 0.544 82 S N -0.577 115.109 115.700 -0.024 0.000 2.562 82 S HA 0.343 4.807 4.470 -0.010 0.000 0.256 82 S C 1.490 176.083 174.600 -0.012 0.000 1.248 82 S CA 0.597 58.786 58.200 -0.018 0.000 0.988 82 S CB 0.414 63.606 63.200 -0.013 0.000 1.035 82 S HN 0.672 nan 8.310 nan 0.000 0.548 83 K N 0.130 120.525 120.400 -0.008 0.000 2.372 83 K HA 0.180 4.494 4.320 -0.010 0.000 0.200 83 K C 1.194 177.791 176.600 -0.004 0.000 1.022 83 K CA 0.074 56.359 56.287 -0.003 0.000 1.125 83 K CB 0.313 32.812 32.500 -0.001 0.000 0.855 83 K HN 0.346 nan 8.250 nan 0.000 0.524 84 Q N 0.789 120.585 119.800 -0.006 0.000 2.471 84 Q HA -0.006 4.328 4.340 -0.010 0.000 0.259 84 Q C 1.613 177.608 176.000 -0.009 0.000 0.850 84 Q CA 0.448 56.245 55.803 -0.009 0.000 0.981 84 Q CB 0.621 29.354 28.738 -0.009 0.000 1.180 84 Q HN 0.286 nan 8.270 nan 0.000 0.571 85 Q N -0.344 119.452 119.800 -0.006 0.000 2.425 85 Q HA 0.118 4.452 4.340 -0.010 0.000 0.204 85 Q C 0.441 176.445 176.000 0.007 0.000 0.933 85 Q CA 0.338 56.139 55.803 -0.003 0.000 0.939 85 Q CB 0.254 28.989 28.738 -0.005 0.000 1.044 85 Q HN 0.272 nan 8.270 nan 0.000 0.513 86 L N 2.402 123.629 121.223 0.007 0.000 3.064 86 L HA 0.290 4.623 4.340 -0.010 0.000 0.233 86 L C -0.331 176.550 176.870 0.019 0.000 1.333 86 L CA -0.553 54.300 54.840 0.023 0.000 1.140 86 L CB 0.561 42.631 42.059 0.018 0.000 1.519 86 L HN 0.089 nan 8.230 nan 0.000 0.493 87 S N -0.259 115.442 115.700 0.002 0.000 2.587 87 S HA 0.059 4.522 4.470 -0.010 0.000 0.260 87 S C 1.270 175.851 174.600 -0.032 0.000 1.353 87 S CA -0.447 57.739 58.200 -0.023 0.000 0.995 87 S CB 0.909 64.087 63.200 -0.037 0.000 0.912 87 S HN 0.437 nan 8.310 nan 0.000 0.568 88 R N 1.478 121.926 120.500 -0.087 0.000 2.073 88 R HA -0.003 4.331 4.340 -0.010 0.000 0.229 88 R C 1.211 177.418 176.300 -0.155 0.000 1.120 88 R CA 1.545 57.550 56.100 -0.158 0.000 0.967 88 R CB -0.638 29.462 30.300 -0.333 0.000 0.862 88 R HN 0.555 nan 8.270 nan 0.000 0.436 89 D N -0.166 120.149 120.400 -0.141 0.000 2.312 89 D HA -0.043 4.591 4.640 -0.010 0.000 0.211 89 D C 1.533 177.795 176.300 -0.063 0.000 0.964 89 D CA 0.856 54.792 54.000 -0.106 0.000 0.877 89 D CB -0.010 40.733 40.800 -0.095 0.000 0.924 89 D HN 0.069 nan 8.370 nan 0.000 0.515 90 S N -0.483 115.187 115.700 -0.050 0.000 2.406 90 S HA 0.086 4.550 4.470 -0.010 0.000 0.224 90 S C 1.760 176.336 174.600 -0.042 0.000 1.030 90 S CA 0.188 58.364 58.200 -0.041 0.000 0.958 90 S CB -0.076 63.113 63.200 -0.018 0.000 0.811 90 S HN 0.171 nan 8.310 nan 0.000 0.489 91 L N 0.918 122.152 121.223 0.018 0.000 2.046 91 L HA -0.036 4.298 4.340 -0.010 0.000 0.208 91 L C 2.120 179.034 176.870 0.072 0.000 1.077 91 L CA 1.140 56.045 54.840 0.109 0.000 0.747 91 L CB -0.337 41.824 42.059 0.170 0.000 0.896 91 L HN 0.345 nan 8.230 nan 0.000 0.432 92 L N -0.910 120.327 121.223 0.024 0.000 2.270 92 L HA -0.083 4.250 4.340 -0.010 0.000 0.210 92 L C 2.514 179.387 176.870 0.004 0.000 1.104 92 L CA 1.009 55.866 54.840 0.028 0.000 0.804 92 L CB -0.213 41.848 42.059 0.003 0.000 0.937 92 L HN 0.326 nan 8.230 nan 0.000 0.450 93 S N -0.708 114.970 115.700 -0.037 0.000 2.593 93 S HA 0.091 4.555 4.470 -0.010 0.000 0.217 93 S C 1.470 176.017 174.600 -0.089 0.000 0.966 93 S CA 0.403 58.584 58.200 -0.031 0.000 0.914 93 S CB 0.205 63.391 63.200 -0.024 0.000 0.776 93 S HN 0.514 nan 8.310 nan 0.000 0.523 94 G N -0.135 108.535 108.800 -0.216 0.000 2.153 94 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.252 94 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.252 94 G C 0.433 175.071 174.900 -0.437 0.000 0.994 94 G CA 0.120 44.978 45.100 -0.403 0.000 0.698 94 G HN 0.637 nan 8.290 nan 0.000 0.521 95 C N 1.767 120.869 119.300 -0.330 0.000 2.780 95 C HA 0.337 4.790 4.460 -0.010 0.000 0.287 95 C C 1.474 176.394 174.990 -0.117 0.000 1.288 95 C CA -0.251 58.664 59.018 -0.172 0.000 1.713 95 C CB -1.719 25.977 27.740 -0.072 0.000 1.955 95 C HN 0.723 nan 8.230 nan 0.000 0.613 96 H N 0.937 119.959 119.070 -0.081 0.000 2.730 96 H HA 0.124 4.674 4.556 -0.010 0.000 0.376 96 H C -1.545 173.706 175.328 -0.127 0.000 1.299 96 H CA -0.958 55.021 56.048 -0.115 0.000 1.447 96 H CB 0.072 29.722 29.762 -0.186 0.000 1.493 96 H HN 0.051 nan 8.280 nan 0.000 0.619 97 P HA 0.138 nan 4.420 nan 0.000 0.245 97 P C 0.558 177.809 177.300 -0.082 0.000 1.212 97 P CA 1.004 64.104 63.100 -0.001 0.000 0.774 97 P CB 0.410 32.094 31.700 -0.027 0.000 0.999 98 G N -0.410 108.214 108.800 -0.294 0.000 2.362 98 G HA2 0.016 3.970 3.960 -0.010 0.000 0.517 98 G HA3 0.016 3.970 3.960 -0.010 0.000 0.517 98 G C -1.418 173.033 174.900 -0.749 0.000 1.256 98 G CA -0.992 43.796 45.100 -0.519 0.000 1.027 98 G HN -0.008 nan 8.290 nan 0.000 0.491 99 F N 0.527 120.373 119.950 -0.173 0.000 2.557 99 F HA 0.761 5.282 4.527 -0.010 0.000 0.336 99 F C 1.242 177.012 175.800 -0.050 0.000 1.058 99 F CA 0.206 58.139 58.000 -0.112 0.000 0.988 99 F CB 1.661 40.620 39.000 -0.068 0.000 1.275 99 F HN 0.817 nan 8.300 nan 0.000 0.488 100 G N 0.321 109.256 108.800 0.225 0.000 2.522 100 G HA2 0.433 4.387 3.960 -0.010 0.000 0.304 100 G HA3 0.433 4.387 3.960 -0.010 0.000 0.304 100 G C -2.260 172.701 174.900 0.102 0.000 1.210 100 G CA -1.482 43.690 45.100 0.121 0.000 0.960 100 G HN 0.381 nan 8.290 nan 0.000 0.497 101 P HA -0.097 nan 4.420 nan 0.000 0.217 101 P C 1.933 179.213 177.300 -0.034 0.000 1.148 101 P CA 0.433 63.553 63.100 0.034 0.000 0.828 101 P CB 0.212 31.937 31.700 0.042 0.000 0.783 102 L N -0.772 120.377 121.223 -0.122 0.000 2.072 102 L HA 0.034 4.368 4.340 -0.010 0.000 0.205 102 L C 2.546 179.340 176.870 -0.127 0.000 1.079 102 L CA 2.086 56.753 54.840 -0.289 0.000 0.752 102 L CB -1.877 39.669 42.059 -0.856 0.000 0.906 102 L HN -0.012 nan 8.230 nan 0.000 0.436 103 G N -1.234 107.553 108.800 -0.022 0.000 2.418 103 G HA2 -0.193 3.760 3.960 -0.010 0.000 0.217 103 G HA3 -0.193 3.760 3.960 -0.010 0.000 0.217 103 G C 1.629 176.410 174.900 -0.198 0.000 1.158 103 G CA 1.080 46.146 45.100 -0.058 0.000 0.771 103 G HN 0.267 nan 8.290 nan 0.000 0.545 104 V N 0.478 120.356 119.914 -0.060 0.000 2.295 104 V HA -0.125 3.988 4.120 -0.010 0.000 0.246 104 V C 2.820 178.883 176.094 -0.052 0.000 1.049 104 V CA 1.947 64.226 62.300 -0.034 0.000 1.024 104 V CB -0.292 31.549 31.823 0.031 0.000 0.648 104 V HN 0.260 nan 8.190 nan 0.000 0.447 105 E N -0.112 120.061 120.200 -0.045 0.000 2.047 105 E HA -0.183 4.161 4.350 -0.010 0.000 0.191 105 E C 2.117 178.687 176.600 -0.051 0.000 0.987 105 E CA 1.107 57.482 56.400 -0.043 0.000 0.799 105 E CB -0.500 29.176 29.700 -0.041 0.000 0.752 105 E HN 0.423 nan 8.360 nan 0.000 0.449 106 L N 1.616 122.815 121.223 -0.040 0.000 2.012 106 L HA -0.172 4.162 4.340 -0.010 0.000 0.210 106 L C 2.436 179.256 176.870 -0.083 0.000 1.073 106 L CA 1.985 56.804 54.840 -0.035 0.000 0.748 106 L CB -0.629 41.461 42.059 0.052 0.000 0.891 106 L HN -0.005 nan 8.230 nan 0.000 0.431 107 R N -0.491 119.938 120.500 -0.119 0.000 2.115 107 R HA -0.196 4.138 4.340 -0.010 0.000 0.230 107 R C 2.438 178.702 176.300 -0.059 0.000 1.111 107 R CA 1.562 57.600 56.100 -0.103 0.000 0.976 107 R CB -0.198 30.004 30.300 -0.163 0.000 0.870 107 R HN 0.430 nan 8.270 nan 0.000 0.445 108 K N 0.125 120.489 120.400 -0.059 0.000 2.057 108 K HA -0.131 4.182 4.320 -0.010 0.000 0.207 108 K C 1.653 178.227 176.600 -0.042 0.000 1.049 108 K CA 1.651 57.912 56.287 -0.043 0.000 0.931 108 K CB 0.003 32.479 32.500 -0.040 0.000 0.714 108 K HN 0.240 nan 8.250 nan 0.000 0.440 109 N N 1.058 119.717 118.700 -0.068 0.000 2.080 109 N HA -0.171 4.563 4.740 -0.010 0.000 0.189 109 N C 1.805 177.256 175.510 -0.097 0.000 1.036 109 N CA 0.878 53.872 53.050 -0.094 0.000 0.846 109 N CB -0.444 37.956 38.487 -0.144 0.000 1.015 109 N HN 0.088 nan 8.380 nan 0.000 0.423 110 L N 1.722 122.870 121.223 -0.125 0.000 2.021 110 L HA -0.206 4.128 4.340 -0.010 0.000 0.215 110 L C 2.213 179.157 176.870 0.124 0.000 1.074 110 L CA 1.846 56.644 54.840 -0.069 0.000 0.760 110 L CB -1.155 40.892 42.059 -0.021 0.000 0.889 110 L HN 0.171 nan 8.230 nan 0.000 0.433 111 A N -0.935 121.932 122.820 0.077 0.000 1.883 111 A HA -0.141 4.173 4.320 -0.010 0.000 0.217 111 A C 2.455 180.173 177.584 0.224 0.000 1.186 111 A CA 2.222 54.327 52.037 0.113 0.000 0.624 111 A CB -1.216 17.799 19.000 0.023 0.000 0.822 111 A HN 0.604 nan 8.150 nan 0.000 0.444 112 A N -0.567 122.330 122.820 0.129 0.000 1.883 112 A HA -0.178 4.136 4.320 -0.010 0.000 0.217 112 A C 1.981 179.691 177.584 0.210 0.000 1.186 112 A CA 2.207 54.328 52.037 0.141 0.000 0.624 112 A CB -0.563 18.461 19.000 0.041 0.000 0.822 112 A HN 0.509 nan 8.150 nan 0.000 0.444 113 E N -1.060 119.236 120.200 0.160 0.000 2.038 113 E HA -0.225 4.119 4.350 -0.010 0.000 0.195 113 E C 1.638 178.465 176.600 0.378 0.000 1.000 113 E CA 1.576 58.104 56.400 0.212 0.000 0.803 113 E CB -0.480 29.243 29.700 0.038 0.000 0.750 113 E HN 0.703 nan 8.360 nan 0.000 0.448 114 W N 0.283 121.743 121.300 0.267 0.000 2.304 114 W HA -0.262 4.393 4.660 -0.007 0.000 0.315 114 W C 2.117 178.501 176.519 -0.225 0.000 1.233 114 W CA 2.272 59.452 57.345 -0.276 0.000 1.261 114 W CB -0.526 28.709 29.460 -0.375 0.000 1.150 114 W HN 0.266 nan 8.180 nan 0.000 0.494 115 W N 1.012 122.427 121.300 0.191 0.000 2.354 115 W HA -0.241 4.413 4.660 -0.010 0.000 0.315 115 W C 2.210 178.617 176.519 -0.187 0.000 1.206 115 W CA 3.008 60.402 57.345 0.082 0.000 1.290 115 W CB -0.949 28.612 29.460 0.168 0.000 1.152 115 W HN -0.120 nan 8.180 nan 0.000 0.489 116 T N -0.596 113.952 114.554 -0.009 0.000 2.803 116 T HA -0.227 4.117 4.350 -0.010 0.000 0.269 116 T C 2.017 176.286 174.700 -0.719 0.000 1.052 116 T CA 1.672 63.626 62.100 -0.242 0.000 1.136 116 T CB -0.746 68.028 68.868 -0.157 0.000 0.864 116 T HN 0.089 nan 8.240 nan 0.000 0.467 117 S N 0.171 115.499 115.700 -0.621 0.000 2.348 117 S HA -0.081 4.383 4.470 -0.010 0.000 0.221 117 S C 2.131 176.448 174.600 -0.472 0.000 1.033 117 S CA 1.447 59.254 58.200 -0.655 0.000 1.010 117 S CB -0.416 62.544 63.200 -0.401 0.000 0.891 117 S HN 0.417 nan 8.310 nan 0.000 0.442 118 V N 0.418 119.894 119.914 -0.731 0.000 2.521 118 V HA 0.116 4.230 4.120 -0.010 0.000 0.239 118 V C 1.985 177.777 176.094 -0.503 0.000 1.053 118 V CA 1.423 63.343 62.300 -0.633 0.000 1.073 118 V CB -0.254 30.909 31.823 -1.100 0.000 0.746 118 V HN 0.369 nan 8.190 nan 0.000 0.476 119 V N 0.562 120.003 119.914 -0.788 0.000 2.273 119 V HA -0.077 4.036 4.120 -0.010 0.000 0.242 119 V C 2.522 178.427 176.094 -0.314 0.000 1.035 119 V CA 1.941 63.837 62.300 -0.673 0.000 1.013 119 V CB -0.632 30.358 31.823 -1.389 0.000 0.652 119 V HN 0.413 nan 8.190 nan 0.000 0.452 120 V N -0.529 119.233 119.914 -0.253 0.000 2.220 120 V HA -0.263 3.850 4.120 -0.010 0.000 0.242 120 V C 1.969 178.130 176.094 0.112 0.000 1.041 120 V CA 2.190 64.497 62.300 0.011 0.000 0.990 120 V CB -0.919 30.945 31.823 0.067 0.000 0.634 120 V HN 0.402 nan 8.190 nan 0.000 0.452 121 F N 1.053 120.989 119.950 -0.024 0.000 2.771 121 F HA -0.358 4.167 4.527 -0.004 0.000 0.303 121 F C 1.776 177.578 175.800 0.003 0.000 1.341 121 F CA 1.986 59.986 58.000 -0.001 0.000 1.371 121 F CB -0.419 38.585 39.000 0.007 0.000 0.815 121 F HN 0.272 nan 8.300 nan 0.000 0.621 122 R N 1.972 122.626 120.500 0.256 0.000 2.891 122 R HA 0.165 4.499 4.340 -0.010 0.000 0.248 122 R C -0.516 175.839 176.300 0.091 0.000 1.439 122 R CA -0.085 56.100 56.100 0.142 0.000 1.288 122 R CB 0.192 30.589 30.300 0.162 0.000 1.212 122 R HN 0.365 nan 8.270 nan 0.000 0.605 123 E N 3.062 123.281 120.200 0.032 0.000 2.214 123 E HA -0.105 4.238 4.350 -0.010 0.000 0.291 123 E C -0.264 176.229 176.600 -0.177 0.000 1.137 123 E CA 0.137 56.489 56.400 -0.079 0.000 1.175 123 E CB 0.247 29.908 29.700 -0.066 0.000 1.071 123 E HN 0.706 nan 8.360 nan 0.000 0.467 124 Q N 1.009 120.740 119.800 -0.115 0.000 2.164 124 Q HA 0.197 4.531 4.340 -0.010 0.000 0.226 124 Q C -0.280 175.644 176.000 -0.127 0.000 0.813 124 Q CA -0.301 55.447 55.803 -0.092 0.000 0.978 124 Q CB 1.382 30.202 28.738 0.136 0.000 1.149 124 Q HN 0.142 nan 8.270 nan 0.000 0.489 125 V N 1.529 121.320 119.914 -0.206 0.000 2.435 125 V HA 0.438 4.552 4.120 -0.010 0.000 0.290 125 V C -0.802 175.112 176.094 -0.299 0.000 1.030 125 V CA -0.490 61.761 62.300 -0.081 0.000 0.881 125 V CB 0.867 32.655 31.823 -0.059 0.000 0.983 125 V HN 0.104 nan 8.190 nan 0.000 0.445 126 F N 5.531 125.592 119.950 0.185 0.000 2.495 126 F HA 0.582 5.103 4.527 -0.009 0.000 0.327 126 F C -2.140 173.791 175.800 0.218 0.000 1.103 126 F CA -2.519 55.590 58.000 0.180 0.000 0.949 126 F CB 2.268 41.356 39.000 0.148 0.000 1.142 126 F HN 0.301 nan 8.300 nan 0.000 0.457 127 P HA 0.233 nan 4.420 nan 0.000 0.279 127 P C -1.077 176.391 177.300 0.280 0.000 1.239 127 P CA -0.148 63.254 63.100 0.503 0.000 0.789 127 P CB 2.521 34.537 31.700 0.527 0.000 0.933 128 V N 2.098 122.123 119.914 0.185 0.000 3.040 128 V HA 0.462 4.575 4.120 -0.010 0.000 0.312 128 V C -1.261 174.818 176.094 -0.025 0.000 1.115 128 V CA -0.607 61.681 62.300 -0.020 0.000 0.998 128 V CB 2.484 34.245 31.823 -0.104 0.000 1.042 128 V HN 0.548 nan 8.190 nan 0.000 0.433 129 D N 2.862 123.201 120.400 -0.102 0.000 2.469 129 D HA 0.721 5.354 4.640 -0.010 0.000 0.251 129 D C -0.281 176.097 176.300 0.129 0.000 1.173 129 D CA 0.169 54.184 54.000 0.025 0.000 0.882 129 D CB 1.636 42.462 40.800 0.044 0.000 1.129 129 D HN 0.892 nan 8.370 nan 0.000 0.549 130 A N 3.364 126.260 122.820 0.126 0.000 2.269 130 A HA 0.749 5.063 4.320 -0.010 0.000 0.327 130 A C -0.249 177.372 177.584 0.063 0.000 1.112 130 A CA -0.673 51.457 52.037 0.156 0.000 0.865 130 A CB 0.636 19.720 19.000 0.140 0.000 1.227 130 A HN 0.626 nan 8.150 nan 0.000 0.498 131 L N -0.694 120.579 121.223 0.085 0.000 2.454 131 L HA 0.306 4.640 4.340 -0.010 0.000 0.256 131 L C 0.651 177.561 176.870 0.066 0.000 1.136 131 L CA -0.418 54.498 54.840 0.126 0.000 0.804 131 L CB 0.364 42.529 42.059 0.177 0.000 1.181 131 L HN 0.911 nan 8.230 nan 0.000 0.469 132 H N -1.791 117.436 119.070 0.261 0.000 2.553 132 H HA 0.074 4.623 4.556 -0.010 0.000 0.265 132 H C -0.353 175.165 175.328 0.317 0.000 0.964 132 H CA 0.120 56.347 56.048 0.299 0.000 1.156 132 H CB -0.025 29.925 29.762 0.313 0.000 1.411 132 H HN 0.389 nan 8.280 nan 0.000 0.558 133 H N -1.374 117.809 119.070 0.188 0.000 2.806 133 H HA 0.417 4.967 4.556 -0.010 0.000 0.367 133 H C -0.998 174.377 175.328 0.079 0.000 1.136 133 H CA -1.391 54.721 56.048 0.107 0.000 1.178 133 H CB 1.646 31.445 29.762 0.061 0.000 1.718 133 H HN -0.098 nan 8.280 nan 0.000 0.540 134 K N 5.435 125.775 120.400 -0.101 0.000 2.219 134 K HA 0.260 4.574 4.320 -0.010 0.000 0.280 134 K C -2.369 174.117 176.600 -0.189 0.000 1.104 134 K CA -1.746 54.439 56.287 -0.170 0.000 0.925 134 K CB 0.452 32.883 32.500 -0.116 0.000 1.261 134 K HN 0.429 nan 8.250 nan 0.000 0.445 135 P HA 0.072 nan 4.420 nan 0.000 0.310 135 P C 0.278 177.555 177.300 -0.037 0.000 1.309 135 P CA 0.050 63.070 63.100 -0.133 0.000 0.753 135 P CB -0.035 31.577 31.700 -0.148 0.000 1.491 136 G N -0.705 108.096 108.800 0.003 0.000 2.649 136 G HA2 -0.193 3.760 3.960 -0.010 0.000 0.413 136 G HA3 -0.193 3.760 3.960 -0.010 0.000 0.413 136 G C -2.476 172.424 174.900 -0.000 0.000 1.335 136 G CA -0.474 44.629 45.100 0.006 0.000 0.917 136 G HN 0.475 nan 8.290 nan 0.000 0.552 137 P HA 0.371 nan 4.420 nan 0.000 0.267 137 P C 0.004 177.293 177.300 -0.018 0.000 1.205 137 P CA -0.235 62.861 63.100 -0.007 0.000 0.765 137 P CB 0.642 32.340 31.700 -0.004 0.000 0.828 138 L N 3.307 124.516 121.223 -0.023 0.000 2.492 138 L HA 0.468 4.801 4.340 -0.010 0.000 0.263 138 L C 0.346 177.198 176.870 -0.031 0.000 1.062 138 L CA -0.708 54.111 54.840 -0.035 0.000 0.817 138 L CB 0.062 42.097 42.059 -0.040 0.000 1.441 138 L HN 0.241 nan 8.230 nan 0.000 0.493 139 L N -0.702 120.499 121.223 -0.037 0.000 2.469 139 L HA 0.574 4.908 4.340 -0.010 0.000 0.253 139 L C -2.182 174.668 176.870 -0.034 0.000 1.143 139 L CA -1.276 53.545 54.840 -0.031 0.000 0.804 139 L CB -0.954 41.085 42.059 -0.033 0.000 1.214 139 L HN 0.381 nan 8.230 nan 0.000 0.476 140 P HA 0.229 nan 4.420 nan 0.000 0.266 140 P C 0.300 177.578 177.300 -0.037 0.000 1.419 140 P CA 0.852 63.933 63.100 -0.032 0.000 1.112 140 P CB 0.136 31.820 31.700 -0.026 0.000 1.438 141 G N 3.709 112.484 108.800 -0.042 0.000 1.742 141 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.185 141 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.185 141 G C -0.086 174.779 174.900 -0.059 0.000 1.174 141 G CA 0.411 45.482 45.100 -0.048 0.000 1.276 141 G HN 0.333 nan 8.290 nan 0.000 0.424 142 D N -0.997 119.363 120.400 -0.066 0.000 2.429 142 D HA -0.210 4.424 4.640 -0.010 0.000 0.162 142 D C 1.535 177.774 176.300 -0.102 0.000 1.615 142 D CA 3.368 57.321 54.000 -0.080 0.000 1.630 142 D CB -1.508 39.247 40.800 -0.074 0.000 1.347 142 D HN 1.641 nan 8.370 nan 0.000 0.454 143 S N -1.777 113.861 115.700 -0.104 0.000 2.868 143 S HA -0.289 4.175 4.470 -0.010 0.000 0.270 143 S C 0.664 175.118 174.600 -0.244 0.000 1.300 143 S CA 1.367 59.482 58.200 -0.140 0.000 1.362 143 S CB -1.434 61.690 63.200 -0.128 0.000 1.685 143 S HN 1.141 nan 8.310 nan 0.000 0.682 144 A N 0.643 123.329 122.820 -0.222 0.000 2.322 144 A HA 0.656 4.970 4.320 -0.010 0.000 0.269 144 A C 0.133 177.569 177.584 -0.248 0.000 1.094 144 A CA -0.327 51.520 52.037 -0.317 0.000 0.807 144 A CB 0.066 18.974 19.000 -0.152 0.000 1.047 144 A HN 0.206 nan 8.150 nan 0.000 0.487 145 F N 1.418 121.366 119.950 -0.004 0.000 2.518 145 F HA 0.258 4.779 4.527 -0.010 0.000 0.359 145 F C 1.354 177.140 175.800 -0.024 0.000 1.118 145 F CA 0.230 58.219 58.000 -0.017 0.000 1.287 145 F CB 0.385 39.371 39.000 -0.022 0.000 1.132 145 F HN 0.407 nan 8.300 nan 0.000 0.587 146 R N 2.726 123.324 120.500 0.165 0.000 2.500 146 R HA 0.463 4.797 4.340 -0.010 0.000 0.277 146 R C -0.699 175.641 176.300 0.066 0.000 1.026 146 R CA -0.803 55.345 56.100 0.080 0.000 1.058 146 R CB 0.871 31.195 30.300 0.041 0.000 1.078 146 R HN 0.630 nan 8.270 nan 0.000 0.509 147 L N 2.644 123.894 121.223 0.045 0.000 2.270 147 L HA 0.320 4.654 4.340 -0.010 0.000 0.286 147 L C -0.338 176.544 176.870 0.019 0.000 1.059 147 L CA -0.809 54.040 54.840 0.014 0.000 0.839 147 L CB 1.130 43.189 42.059 0.000 0.000 1.221 147 L HN 0.124 nan 8.230 nan 0.000 0.431 148 V N 1.492 121.416 119.914 0.016 0.000 2.370 148 V HA 0.145 4.259 4.120 -0.010 0.000 0.279 148 V C 0.780 176.888 176.094 0.024 0.000 1.029 148 V CA -0.530 61.792 62.300 0.036 0.000 0.870 148 V CB 1.502 33.358 31.823 0.054 0.000 0.984 148 V HN 0.764 nan 8.190 nan 0.000 0.451 149 S N 4.387 120.105 115.700 0.031 0.000 2.671 149 S HA 0.196 4.660 4.470 -0.010 0.000 0.331 149 S C 1.695 176.304 174.600 0.015 0.000 1.182 149 S CA 0.064 58.273 58.200 0.014 0.000 1.276 149 S CB -0.219 62.992 63.200 0.017 0.000 1.360 149 S HN 1.131 nan 8.310 nan 0.000 0.563 150 A N 4.648 127.469 122.820 0.002 0.000 1.935 150 A HA -0.236 4.078 4.320 -0.010 0.000 0.224 150 A C 1.791 179.374 177.584 -0.002 0.000 1.324 150 A CA 2.286 54.323 52.037 -0.001 0.000 0.686 150 A CB -0.987 18.004 19.000 -0.014 0.000 0.837 150 A HN 0.777 nan 8.150 nan 0.000 0.481 151 E N -0.211 119.985 120.200 -0.008 0.000 2.428 151 E HA 0.001 4.345 4.350 -0.010 0.000 0.199 151 E C 1.458 178.047 176.600 -0.018 0.000 1.172 151 E CA 1.126 57.518 56.400 -0.013 0.000 0.941 151 E CB -0.509 29.183 29.700 -0.014 0.000 1.001 151 E HN 0.810 nan 8.360 nan 0.000 0.501 152 T N -3.987 110.561 114.554 -0.011 0.000 3.026 152 T HA 0.120 4.463 4.350 -0.010 0.000 0.245 152 T C 1.860 176.526 174.700 -0.056 0.000 1.004 152 T CA -0.122 61.961 62.100 -0.028 0.000 1.069 152 T CB -0.311 68.565 68.868 0.014 0.000 1.005 152 T HN 0.125 nan 8.240 nan 0.000 0.472 153 L N 0.490 121.709 121.223 -0.007 0.000 2.012 153 L HA -0.073 4.260 4.340 -0.010 0.000 0.210 153 L C 3.333 180.179 176.870 -0.040 0.000 1.073 153 L CA 1.306 56.146 54.840 -0.001 0.000 0.748 153 L CB -0.586 41.494 42.059 0.035 0.000 0.891 153 L HN 0.148 nan 8.230 nan 0.000 0.431 154 R N 0.777 121.258 120.500 -0.032 0.000 2.103 154 R HA -0.198 4.136 4.340 -0.010 0.000 0.234 154 R C 1.930 178.196 176.300 -0.056 0.000 1.132 154 R CA 1.697 57.775 56.100 -0.036 0.000 0.925 154 R CB -0.743 29.540 30.300 -0.028 0.000 0.842 154 R HN 0.463 nan 8.270 nan 0.000 0.430 155 E N 0.043 120.202 120.200 -0.067 0.000 2.492 155 E HA -0.161 4.183 4.350 -0.010 0.000 0.204 155 E C 1.609 178.136 176.600 -0.121 0.000 1.073 155 E CA 0.604 56.955 56.400 -0.082 0.000 0.887 155 E CB -0.095 29.556 29.700 -0.082 0.000 0.813 155 E HN 0.436 nan 8.360 nan 0.000 0.562 156 I N -0.288 120.198 120.570 -0.141 0.000 3.790 156 I HA -0.054 4.110 4.170 -0.010 0.000 0.305 156 I C 1.094 177.150 176.117 -0.103 0.000 1.253 156 I CA 0.134 61.322 61.300 -0.187 0.000 1.355 156 I CB 0.420 38.239 38.000 -0.302 0.000 1.137 156 I HN 0.006 nan 8.210 nan 0.000 0.435 157 L N 2.236 123.419 121.223 -0.067 0.000 2.955 157 L HA 0.215 4.549 4.340 -0.010 0.000 0.238 157 L C 0.285 177.132 176.870 -0.037 0.000 1.359 157 L CA 0.425 55.242 54.840 -0.039 0.000 1.214 157 L CB -0.492 41.552 42.059 -0.024 0.000 1.600 157 L HN 0.407 nan 8.230 nan 0.000 0.442 158 Q N -1.085 118.687 119.800 -0.047 0.000 2.611 158 Q HA 0.072 4.405 4.340 -0.010 0.000 0.365 158 Q C -0.620 175.353 176.000 -0.045 0.000 0.660 158 Q CA -0.305 55.474 55.803 -0.040 0.000 0.950 158 Q CB 0.817 29.531 28.738 -0.040 0.000 1.130 158 Q HN 0.133 nan 8.270 nan 0.000 0.492 159 D N 0.194 120.569 120.400 -0.041 0.000 2.975 159 D HA -0.330 4.304 4.640 -0.010 0.000 0.168 159 D C 0.381 176.662 176.300 -0.032 0.000 1.704 159 D CA 2.407 56.382 54.000 -0.041 0.000 1.953 159 D CB -0.666 40.099 40.800 -0.058 0.000 1.364 159 D HN 0.742 nan 8.370 nan 0.000 0.409 160 K N 0.483 120.865 120.400 -0.030 0.000 3.548 160 K HA -0.359 3.955 4.320 -0.010 0.000 0.310 160 K C -0.133 176.456 176.600 -0.018 0.000 1.282 160 K CA 1.761 58.035 56.287 -0.021 0.000 1.008 160 K CB -1.054 31.436 32.500 -0.016 0.000 1.265 160 K HN 0.528 nan 8.250 nan 0.000 0.430 161 E N 1.436 121.622 120.200 -0.024 0.000 2.924 161 E HA -0.073 4.271 4.350 -0.010 0.000 0.236 161 E C -0.342 176.251 176.600 -0.011 0.000 1.028 161 E CA 0.658 57.047 56.400 -0.019 0.000 0.952 161 E CB 0.013 29.697 29.700 -0.027 0.000 0.918 161 E HN 0.249 nan 8.360 nan 0.000 0.536 162 L N 4.173 125.393 121.223 -0.004 0.000 3.887 162 L HA -0.247 4.087 4.340 -0.010 0.000 0.546 162 L C 0.628 177.500 176.870 0.004 0.000 1.196 162 L CA 0.990 55.832 54.840 0.003 0.000 0.777 162 L CB -1.733 40.331 42.059 0.009 0.000 1.346 162 L HN 0.451 nan 8.230 nan 0.000 0.810 163 S N 0.182 115.882 115.700 0.000 0.000 3.150 163 S HA -0.001 4.462 4.470 -0.010 0.000 0.252 163 S C 1.383 175.988 174.600 0.009 0.000 1.061 163 S CA 0.913 59.114 58.200 0.002 0.000 1.201 163 S CB -0.197 63.001 63.200 -0.002 0.000 0.905 163 S HN 0.651 nan 8.310 nan 0.000 0.498 164 K N -0.993 119.415 120.400 0.014 0.000 2.765 164 K HA 0.121 4.435 4.320 -0.010 0.000 0.168 164 K C 0.989 177.604 176.600 0.024 0.000 1.849 164 K CA -0.124 56.174 56.287 0.018 0.000 1.350 164 K CB 0.250 32.757 32.500 0.012 0.000 2.021 164 K HN -0.053 nan 8.250 nan 0.000 0.603 165 E N 0.578 120.792 120.200 0.023 0.000 2.399 165 E HA 0.121 4.464 4.350 -0.010 0.000 0.205 165 E C 1.569 178.193 176.600 0.040 0.000 0.906 165 E CA 0.521 56.938 56.400 0.028 0.000 0.998 165 E CB 0.690 30.402 29.700 0.020 0.000 1.002 165 E HN 0.139 nan 8.360 nan 0.000 0.501 166 Q N 0.092 119.915 119.800 0.038 0.000 2.187 166 Q HA 0.022 4.356 4.340 -0.010 0.000 0.199 166 Q C 1.481 177.536 176.000 0.091 0.000 0.957 166 Q CA 0.560 56.393 55.803 0.050 0.000 0.857 166 Q CB 0.175 28.925 28.738 0.021 0.000 0.929 166 Q HN 0.132 nan 8.270 nan 0.000 0.453 167 L N 0.077 121.348 121.223 0.081 0.000 2.645 167 L HA 0.013 4.347 4.340 -0.010 0.000 0.234 167 L C 1.101 178.067 176.870 0.161 0.000 1.165 167 L CA 0.483 55.404 54.840 0.134 0.000 0.944 167 L CB 0.533 42.636 42.059 0.072 0.000 1.149 167 L HN -0.114 nan 8.230 nan 0.000 0.446 168 V N -2.870 117.115 119.914 0.118 0.000 3.398 168 V HA 0.110 4.223 4.120 -0.010 0.000 0.298 168 V C 1.452 177.581 176.094 0.058 0.000 1.496 168 V CA 0.697 63.042 62.300 0.076 0.000 1.044 168 V CB 0.834 32.685 31.823 0.046 0.000 0.880 168 V HN 0.326 nan 8.190 nan 0.000 0.443 169 T N 0.009 114.616 114.554 0.087 0.000 2.969 169 T HA 0.126 4.470 4.350 -0.010 0.000 0.250 169 T C 1.425 176.177 174.700 0.087 0.000 1.021 169 T CA 0.321 62.459 62.100 0.063 0.000 1.003 169 T CB 0.122 69.027 68.868 0.061 0.000 1.040 169 T HN 0.371 nan 8.240 nan 0.000 0.492 170 F N 3.194 123.145 119.950 0.001 0.000 2.051 170 F HA 0.039 4.560 4.527 -0.010 0.000 0.296 170 F C 1.585 177.387 175.800 0.003 0.000 1.122 170 F CA 1.189 59.190 58.000 0.002 0.000 1.201 170 F CB -0.913 38.087 39.000 0.001 0.000 0.978 170 F HN -0.007 nan 8.300 nan 0.000 0.472 171 L N 0.453 121.345 121.223 -0.552 0.000 2.661 171 L HA -0.202 4.132 4.340 -0.010 0.000 0.236 171 L C 2.154 178.824 176.870 -0.333 0.000 1.176 171 L CA 1.516 55.994 54.840 -0.604 0.000 0.836 171 L CB -0.902 41.001 42.059 -0.261 0.000 0.960 171 L HN 0.460 nan 8.230 nan 0.000 0.455 172 E N -0.044 120.029 120.200 -0.212 0.000 2.452 172 E HA -0.118 4.226 4.350 -0.010 0.000 0.197 172 E C 1.637 178.167 176.600 -0.116 0.000 1.022 172 E CA 0.084 56.411 56.400 -0.121 0.000 0.890 172 E CB 0.374 30.039 29.700 -0.057 0.000 0.918 172 E HN 0.421 nan 8.360 nan 0.000 0.496 173 N N -0.436 118.173 118.700 -0.151 0.000 2.305 173 N HA -0.085 4.649 4.740 -0.010 0.000 0.179 173 N C 1.679 177.116 175.510 -0.122 0.000 1.019 173 N CA 0.770 53.771 53.050 -0.082 0.000 0.869 173 N CB 0.121 38.617 38.487 0.014 0.000 1.000 173 N HN -0.072 nan 8.380 nan 0.000 0.431 174 V N 1.366 121.115 119.914 -0.274 0.000 2.215 174 V HA -0.277 3.837 4.120 -0.010 0.000 0.246 174 V C 2.281 178.301 176.094 -0.124 0.000 1.047 174 V CA 1.846 64.012 62.300 -0.225 0.000 0.999 174 V CB -0.796 30.789 31.823 -0.397 0.000 0.635 174 V HN 0.359 nan 8.190 nan 0.000 0.450 175 L N -0.684 120.459 121.223 -0.133 0.000 2.171 175 L HA -0.324 4.009 4.340 -0.010 0.000 0.216 175 L C 2.409 179.245 176.870 -0.057 0.000 1.084 175 L CA 1.996 56.788 54.840 -0.080 0.000 0.771 175 L CB -0.576 41.436 42.059 -0.079 0.000 0.890 175 L HN 0.390 nan 8.230 nan 0.000 0.437 176 K N -1.584 118.781 120.400 -0.057 0.000 2.352 176 K HA 0.032 4.346 4.320 -0.010 0.000 0.194 176 K C 1.629 178.215 176.600 -0.023 0.000 1.038 176 K CA 1.150 57.415 56.287 -0.037 0.000 1.023 176 K CB 0.338 32.818 32.500 -0.033 0.000 0.840 176 K HN 0.391 nan 8.250 nan 0.000 0.519 177 T N -2.875 111.667 114.554 -0.021 0.000 3.043 177 T HA 0.226 4.569 4.350 -0.010 0.000 0.272 177 T C 0.551 175.259 174.700 0.013 0.000 0.990 177 T CA -0.485 61.615 62.100 0.000 0.000 0.897 177 T CB 0.466 69.342 68.868 0.013 0.000 1.111 177 T HN -0.222 nan 8.240 nan 0.000 0.529 178 S N 0.890 116.593 115.700 0.006 0.000 2.646 178 S HA 0.712 5.176 4.470 -0.010 0.000 0.276 178 S C 0.955 175.575 174.600 0.034 0.000 1.222 178 S CA -0.477 57.738 58.200 0.026 0.000 1.014 178 S CB 1.138 64.349 63.200 0.018 0.000 0.991 178 S HN 0.659 nan 8.310 nan 0.000 0.533 179 G N 0.865 109.705 108.800 0.068 0.000 2.508 179 G HA2 0.597 4.551 3.960 -0.010 0.000 0.278 179 G HA3 0.597 4.551 3.960 -0.010 0.000 0.278 179 G C -0.619 174.326 174.900 0.075 0.000 1.389 179 G CA -0.487 44.666 45.100 0.088 0.000 1.050 179 G HN 0.729 nan 8.290 nan 0.000 0.522 180 K N -2.137 118.315 120.400 0.087 0.000 2.533 180 K HA 0.604 4.918 4.320 -0.010 0.000 0.284 180 K C -1.445 175.215 176.600 0.101 0.000 1.025 180 K CA -1.005 55.324 56.287 0.070 0.000 0.900 180 K CB 1.133 33.649 32.500 0.027 0.000 1.519 180 K HN 0.290 nan 8.250 nan 0.000 0.432 181 L N 1.964 123.233 121.223 0.076 0.000 2.325 181 L HA 0.493 4.826 4.340 -0.010 0.000 0.279 181 L C -0.015 176.987 176.870 0.221 0.000 1.054 181 L CA -1.088 53.814 54.840 0.104 0.000 0.804 181 L CB 1.375 43.330 42.059 -0.174 0.000 1.200 181 L HN 0.644 nan 8.230 nan 0.000 0.436 182 R N 0.441 121.116 120.500 0.293 0.000 2.585 182 R HA -0.032 4.302 4.340 -0.010 0.000 0.275 182 R C 0.451 176.915 176.300 0.274 0.000 1.018 182 R CA -0.170 56.069 56.100 0.232 0.000 1.072 182 R CB 0.299 30.720 30.300 0.201 0.000 0.953 182 R HN 0.639 nan 8.270 nan 0.000 0.419 183 E N 2.151 122.461 120.200 0.183 0.000 2.276 183 E HA -0.054 4.290 4.350 -0.010 0.000 0.193 183 E C -0.644 176.088 176.600 0.220 0.000 0.983 183 E CA 0.779 57.305 56.400 0.210 0.000 0.861 183 E CB 0.307 30.043 29.700 0.060 0.000 0.817 183 E HN 0.848 nan 8.360 nan 0.000 0.485 184 N N -1.673 117.115 118.700 0.146 0.000 3.039 184 N HA 0.186 4.920 4.740 -0.010 0.000 0.257 184 N C -0.352 175.217 175.510 0.098 0.000 1.497 184 N CA -0.677 52.447 53.050 0.124 0.000 0.861 184 N CB 0.238 38.776 38.487 0.084 0.000 1.479 184 N HN -0.054 nan 8.380 nan 0.000 0.547 185 L N 0.077 121.345 121.223 0.074 0.000 2.607 185 L HA 0.331 4.665 4.340 -0.010 0.000 0.228 185 L C 1.571 178.491 176.870 0.082 0.000 1.123 185 L CA 0.007 54.886 54.840 0.064 0.000 0.890 185 L CB -0.128 41.948 42.059 0.028 0.000 1.103 185 L HN 0.562 nan 8.230 nan 0.000 0.468 186 L N -0.441 120.831 121.223 0.082 0.000 2.109 186 L HA -0.224 4.110 4.340 -0.010 0.000 0.207 186 L C 2.545 179.478 176.870 0.105 0.000 1.086 186 L CA 1.277 56.162 54.840 0.074 0.000 0.760 186 L CB -0.061 42.029 42.059 0.052 0.000 0.910 186 L HN 0.317 nan 8.230 nan 0.000 0.437 187 H N -0.333 118.754 119.070 0.028 0.000 2.270 187 H HA -0.134 4.415 4.556 -0.010 0.000 0.299 187 H C 2.017 177.377 175.328 0.054 0.000 1.077 187 H CA 1.989 58.047 56.048 0.017 0.000 1.294 187 H CB -0.539 29.219 29.762 -0.008 0.000 1.371 187 H HN 0.353 nan 8.280 nan 0.000 0.491 188 G N -0.250 108.629 108.800 0.131 0.000 2.462 188 G HA2 -0.266 3.687 3.960 -0.010 0.000 0.220 188 G HA3 -0.266 3.687 3.960 -0.010 0.000 0.220 188 G C 1.800 176.833 174.900 0.221 0.000 1.121 188 G CA 0.946 46.121 45.100 0.126 0.000 0.758 188 G HN 0.634 nan 8.290 nan 0.000 0.559 189 A N 0.847 123.781 122.820 0.191 0.000 1.841 189 A HA 0.116 4.429 4.320 -0.010 0.000 0.214 189 A C 2.418 180.205 177.584 0.338 0.000 1.195 189 A CA 1.232 53.429 52.037 0.266 0.000 0.611 189 A CB -0.523 18.574 19.000 0.162 0.000 0.835 189 A HN 0.310 nan 8.150 nan 0.000 0.443 190 L N -0.483 120.870 121.223 0.217 0.000 2.043 190 L HA -0.253 4.081 4.340 -0.010 0.000 0.212 190 L C 2.491 179.497 176.870 0.225 0.000 1.075 190 L CA 1.851 56.844 54.840 0.256 0.000 0.752 190 L CB -0.936 41.159 42.059 0.060 0.000 0.891 190 L HN 0.497 nan 8.230 nan 0.000 0.432 191 E N -0.849 119.322 120.200 -0.049 0.000 2.333 191 E HA -0.230 4.114 4.350 -0.010 0.000 0.200 191 E C 1.912 178.485 176.600 -0.045 0.000 1.010 191 E CA 0.844 57.158 56.400 -0.144 0.000 0.841 191 E CB -0.019 29.499 29.700 -0.304 0.000 0.757 191 E HN 0.592 nan 8.360 nan 0.000 0.508 192 H N -1.695 117.502 119.070 0.212 0.000 2.553 192 H HA -0.040 4.510 4.556 -0.010 0.000 0.276 192 H C 1.564 176.984 175.328 0.153 0.000 0.979 192 H CA 0.451 56.605 56.048 0.176 0.000 1.268 192 H CB -0.061 29.800 29.762 0.164 0.000 1.450 192 H HN 0.226 nan 8.280 nan 0.000 0.527 193 Y N 2.327 122.743 120.300 0.193 0.000 2.038 193 Y HA -0.381 4.162 4.550 -0.011 0.000 0.266 193 Y C 2.343 178.114 175.900 -0.216 0.000 1.220 193 Y CA 2.069 60.094 58.100 -0.126 0.000 1.107 193 Y CB -0.804 37.529 38.460 -0.212 0.000 0.932 193 Y HN -0.107 nan 8.280 nan 0.000 0.500 194 V N 1.238 120.894 119.914 -0.431 0.000 2.220 194 V HA -0.403 3.711 4.120 -0.010 0.000 0.246 194 V C 2.257 178.129 176.094 -0.371 0.000 1.049 194 V CA 2.358 64.327 62.300 -0.551 0.000 1.003 194 V CB -0.913 30.652 31.823 -0.430 0.000 0.634 194 V HN 0.532 nan 8.190 nan 0.000 0.444 195 N N -0.357 118.234 118.700 -0.181 0.000 2.132 195 N HA -0.222 4.511 4.740 -0.010 0.000 0.191 195 N C 1.652 177.045 175.510 -0.194 0.000 1.015 195 N CA 2.094 55.068 53.050 -0.127 0.000 0.864 195 N CB -0.630 37.853 38.487 -0.006 0.000 1.006 195 N HN 0.484 nan 8.380 nan 0.000 0.430 196 C N 0.208 119.383 119.300 -0.208 0.000 2.594 196 C HA 0.189 4.643 4.460 -0.010 0.000 0.265 196 C C 2.446 177.108 174.990 -0.547 0.000 1.351 196 C CA -0.542 58.284 59.018 -0.320 0.000 1.744 196 C CB -1.081 26.586 27.740 -0.123 0.000 1.890 196 C HN 0.326 nan 8.230 nan 0.000 0.551 197 L N 1.443 122.314 121.223 -0.585 0.000 2.376 197 L HA -0.027 4.306 4.340 -0.010 0.000 0.219 197 L C 1.719 178.305 176.870 -0.473 0.000 1.133 197 L CA 1.833 56.279 54.840 -0.656 0.000 0.816 197 L CB -0.742 40.799 42.059 -0.863 0.000 0.933 197 L HN 0.344 nan 8.230 nan 0.000 0.449 198 D N -0.874 119.289 120.400 -0.396 0.000 2.087 198 D HA -0.237 4.397 4.640 -0.010 0.000 0.201 198 D C 2.107 178.226 176.300 -0.301 0.000 0.980 198 D CA 1.221 55.049 54.000 -0.286 0.000 0.849 198 D CB -0.201 40.461 40.800 -0.229 0.000 1.001 198 D HN 0.145 nan 8.370 nan 0.000 0.452 199 L N 0.180 121.188 121.223 -0.358 0.000 2.356 199 L HA -0.171 4.163 4.340 -0.010 0.000 0.219 199 L C 1.097 177.792 176.870 -0.292 0.000 1.095 199 L CA 1.787 56.397 54.840 -0.383 0.000 0.784 199 L CB -0.441 41.224 42.059 -0.657 0.000 0.890 199 L HN 0.323 nan 8.230 nan 0.000 0.441 200 V N -4.085 115.638 119.914 -0.319 0.000 2.802 200 V HA 0.381 4.495 4.120 -0.010 0.000 0.350 200 V C 1.168 177.177 176.094 -0.141 0.000 1.233 200 V CA -0.086 62.107 62.300 -0.179 0.000 1.337 200 V CB 0.014 31.701 31.823 -0.226 0.000 1.497 200 V HN 0.504 nan 8.190 nan 0.000 0.616 201 N N 2.067 120.691 118.700 -0.126 0.000 2.978 201 N HA -0.368 4.366 4.740 -0.010 0.000 0.217 201 N C 1.063 176.506 175.510 -0.113 0.000 0.185 201 N CA 2.876 55.869 53.050 -0.095 0.000 3.809 201 N CB -0.692 37.762 38.487 -0.055 0.000 0.981 201 N HN 0.749 nan 8.380 nan 0.000 0.263 202 K N -0.525 119.809 120.400 -0.110 0.000 1.603 202 K HA 0.101 4.415 4.320 -0.010 0.000 0.100 202 K C -0.982 175.594 176.600 -0.039 0.000 2.121 202 K CA 0.034 56.261 56.287 -0.100 0.000 0.922 202 K CB 0.090 32.545 32.500 -0.075 0.000 2.417 202 K HN 0.174 nan 8.250 nan 0.000 0.361 203 R N 1.152 121.636 120.500 -0.027 0.000 2.490 203 R HA 0.417 4.750 4.340 -0.010 0.000 0.280 203 R C -0.182 176.162 176.300 0.074 0.000 1.077 203 R CA -0.078 56.034 56.100 0.020 0.000 1.065 203 R CB 0.616 30.929 30.300 0.021 0.000 1.003 203 R HN 0.058 nan 8.270 nan 0.000 0.470 204 L N 3.212 124.484 121.223 0.083 0.000 2.319 204 L HA 0.612 4.946 4.340 -0.010 0.000 0.267 204 L C -1.993 174.893 176.870 0.027 0.000 1.011 204 L CA -2.229 52.659 54.840 0.080 0.000 0.818 204 L CB 1.934 44.034 42.059 0.068 0.000 1.316 204 L HN 0.481 nan 8.230 nan 0.000 0.432 205 P HA 0.420 nan 4.420 nan 0.000 0.283 205 P C -1.963 175.020 177.300 -0.528 0.000 1.271 205 P CA -0.394 62.420 63.100 -0.477 0.000 0.841 205 P CB 1.598 32.736 31.700 -0.937 0.000 1.122 206 Y N -2.261 117.562 120.300 -0.795 0.000 2.558 206 Y HA 0.708 5.251 4.550 -0.011 0.000 0.333 206 Y C -0.767 174.914 175.900 -0.365 0.000 1.125 206 Y CA -1.060 56.739 58.100 -0.502 0.000 1.039 206 Y CB 0.744 39.196 38.460 -0.014 0.000 1.331 206 Y HN 0.613 nan 8.280 nan 0.000 0.456 207 G N 2.323 111.128 108.800 0.007 0.000 2.509 207 G HA2 0.681 4.635 3.960 -0.010 0.000 0.328 207 G HA3 0.681 4.635 3.960 -0.010 0.000 0.328 207 G C -1.848 173.271 174.900 0.364 0.000 1.194 207 G CA -1.319 43.884 45.100 0.172 0.000 0.967 207 G HN 0.771 nan 8.290 nan 0.000 0.488 208 L N 1.087 122.451 121.223 0.235 0.000 2.427 208 L HA 0.539 4.873 4.340 -0.010 0.000 0.264 208 L C 0.321 177.290 176.870 0.166 0.000 0.989 208 L CA -0.785 54.238 54.840 0.306 0.000 0.865 208 L CB 1.535 43.831 42.059 0.394 0.000 1.209 208 L HN 0.645 nan 8.230 nan 0.000 0.430 209 A N 3.594 126.512 122.820 0.163 0.000 2.304 209 A HA 0.738 5.051 4.320 -0.010 0.000 0.301 209 A C -0.590 177.172 177.584 0.298 0.000 1.132 209 A CA -0.255 51.875 52.037 0.156 0.000 0.819 209 A CB 1.539 20.482 19.000 -0.095 0.000 1.094 209 A HN 0.718 nan 8.150 nan 0.000 0.492 210 Q N 0.975 120.920 119.800 0.241 0.000 2.320 210 Q HA 0.585 4.918 4.340 -0.010 0.000 0.272 210 Q C -2.129 173.885 176.000 0.022 0.000 1.023 210 Q CA -0.367 55.550 55.803 0.190 0.000 0.855 210 Q CB 1.770 30.570 28.738 0.103 0.000 1.367 210 Q HN 0.729 nan 8.270 nan 0.000 0.406 211 I N 2.889 123.468 120.570 0.015 0.000 2.439 211 I HA 0.762 4.925 4.170 -0.010 0.000 0.285 211 I C -0.019 176.050 176.117 -0.080 0.000 1.021 211 I CA -0.468 60.751 61.300 -0.136 0.000 1.091 211 I CB 1.892 39.807 38.000 -0.141 0.000 1.242 211 I HN 0.740 nan 8.210 nan 0.000 0.439 212 G N 4.616 113.364 108.800 -0.087 0.000 2.600 212 G HA2 0.538 4.492 3.960 -0.010 0.000 0.293 212 G HA3 0.538 4.492 3.960 -0.010 0.000 0.293 212 G C -1.468 173.393 174.900 -0.065 0.000 1.408 212 G CA -0.513 44.561 45.100 -0.045 0.000 0.782 212 G HN 0.205 nan 8.290 nan 0.000 0.482 213 V N -0.576 119.311 119.914 -0.045 0.000 2.649 213 V HA 0.493 4.606 4.120 -0.010 0.000 0.292 213 V C -0.007 175.889 176.094 -0.329 0.000 1.055 213 V CA -0.227 61.959 62.300 -0.189 0.000 1.023 213 V CB 0.917 32.623 31.823 -0.195 0.000 0.992 213 V HN 0.828 nan 8.190 nan 0.000 0.480 214 C N 4.353 123.341 119.300 -0.521 0.000 2.698 214 C HA 0.642 5.096 4.460 -0.010 0.000 0.309 214 C C -0.600 173.942 174.990 -0.747 0.000 1.186 214 C CA -0.957 57.774 59.018 -0.478 0.000 1.474 214 C CB 1.259 28.893 27.740 -0.177 0.000 2.020 214 C HN 0.700 nan 8.230 nan 0.000 0.474 215 F N 2.005 121.938 119.950 -0.029 0.000 2.404 215 F HA 0.472 4.993 4.527 -0.010 0.000 0.354 215 F C 0.677 176.578 175.800 0.168 0.000 1.122 215 F CA -0.207 57.800 58.000 0.010 0.000 1.080 215 F CB 0.307 39.367 39.000 0.100 0.000 1.131 215 F HN 0.566 nan 8.300 nan 0.000 0.471 216 H N 3.101 122.275 119.070 0.174 0.000 2.529 216 H HA 0.352 4.902 4.556 -0.010 0.000 0.348 216 H C -2.477 172.912 175.328 0.102 0.000 1.079 216 H CA -2.345 53.762 56.048 0.098 0.000 1.198 216 H CB 2.196 31.988 29.762 0.049 0.000 1.521 216 H HN 0.349 nan 8.280 nan 0.000 0.514 217 P HA 0.072 nan 4.420 nan 0.000 0.284 217 P C -0.319 177.036 177.300 0.091 0.000 1.253 217 P CA -0.308 62.861 63.100 0.114 0.000 0.800 217 P CB 1.905 33.549 31.700 -0.093 0.000 0.961 230 S N 2.244 118.034 115.700 0.150 0.000 2.722 230 S HA 0.736 5.200 4.470 -0.010 0.000 0.292 230 S C -0.127 174.605 174.600 0.219 0.000 1.135 230 S CA -0.855 57.411 58.200 0.109 0.000 1.003 230 S CB 0.877 64.108 63.200 0.052 0.000 1.067 230 S HN 0.363 nan 8.310 nan 0.000 0.546 231 I N 0.586 121.258 120.570 0.170 0.000 2.404 231 I HA 0.675 4.839 4.170 -0.010 0.000 0.293 231 I C 0.580 176.796 176.117 0.165 0.000 0.992 231 I CA -0.657 60.802 61.300 0.265 0.000 1.149 231 I CB 1.075 39.242 38.000 0.278 0.000 1.315 231 I HN 0.873 nan 8.210 nan 0.000 0.446 232 G N 3.613 112.508 108.800 0.159 0.000 2.388 232 G HA2 0.672 4.625 3.960 -0.010 0.000 0.330 232 G HA3 0.672 4.625 3.960 -0.010 0.000 0.330 232 G C -0.895 174.002 174.900 -0.005 0.000 1.142 232 G CA -0.503 44.624 45.100 0.045 0.000 0.908 232 G HN 0.596 nan 8.290 nan 0.000 0.473 233 E N 0.799 120.941 120.200 -0.097 0.000 2.171 233 E HA 0.420 4.764 4.350 -0.010 0.000 0.271 233 E C -0.702 175.765 176.600 -0.223 0.000 0.916 233 E CA -0.489 55.781 56.400 -0.216 0.000 0.774 233 E CB 2.241 31.875 29.700 -0.109 0.000 1.128 233 E HN 0.315 nan 8.360 nan 0.000 0.403 234 K N 1.241 121.453 120.400 -0.314 0.000 2.464 234 K HA 0.338 4.652 4.320 -0.010 0.000 0.253 234 K C -1.106 175.405 176.600 -0.147 0.000 0.933 234 K CA -0.638 55.545 56.287 -0.173 0.000 0.801 234 K CB 2.349 34.731 32.500 -0.197 0.000 1.271 234 K HN 0.244 nan 8.250 nan 0.000 0.430 235 T N 2.845 117.388 114.554 -0.019 0.000 2.762 235 T HA 0.162 4.506 4.350 -0.010 0.000 0.303 235 T C -0.668 174.010 174.700 -0.037 0.000 0.977 235 T CA -0.376 61.708 62.100 -0.026 0.000 0.961 235 T CB 0.162 69.049 68.868 0.031 0.000 0.944 235 T HN 0.369 nan 8.240 nan 0.000 0.481 236 E N 1.735 121.889 120.200 -0.078 0.000 2.222 236 E HA 0.659 5.003 4.350 -0.010 0.000 0.272 236 E C -0.588 175.884 176.600 -0.214 0.000 0.982 236 E CA -1.042 55.305 56.400 -0.088 0.000 0.842 236 E CB 1.738 31.419 29.700 -0.031 0.000 1.144 236 E HN 0.546 nan 8.360 nan 0.000 0.397 237 A N 1.674 124.281 122.820 -0.356 0.000 2.287 237 A HA 0.450 4.764 4.320 -0.010 0.000 0.317 237 A C -0.566 176.727 177.584 -0.485 0.000 1.220 237 A CA -0.534 51.036 52.037 -0.779 0.000 0.835 237 A CB 1.272 19.304 19.000 -1.614 0.000 1.180 237 A HN 0.356 nan 8.150 nan 0.000 0.500 238 S N 2.131 117.635 115.700 -0.327 0.000 2.561 238 S HA 0.621 5.085 4.470 -0.010 0.000 0.303 238 S C -1.329 173.295 174.600 0.041 0.000 1.110 238 S CA -0.475 57.679 58.200 -0.076 0.000 1.034 238 S CB 0.854 64.032 63.200 -0.035 0.000 1.010 238 S HN 1.195 nan 8.310 nan 0.000 0.482 239 L N 6.270 127.508 121.223 0.024 0.000 2.325 239 L HA 0.746 5.080 4.340 -0.010 0.000 0.281 239 L C -1.440 175.306 176.870 -0.207 0.000 1.004 239 L CA -0.379 54.401 54.840 -0.101 0.000 0.823 239 L CB 1.610 43.462 42.059 -0.344 0.000 1.236 239 L HN 0.449 nan 8.230 nan 0.000 0.415 240 V N 5.405 125.198 119.914 -0.201 0.000 2.357 240 V HA 0.277 4.391 4.120 -0.010 0.000 0.284 240 V C -0.651 175.141 176.094 -0.504 0.000 1.018 240 V CA -0.493 61.598 62.300 -0.348 0.000 0.841 240 V CB 1.390 32.989 31.823 -0.374 0.000 0.991 240 V HN 0.804 nan 8.190 nan 0.000 0.437 241 W N 5.768 126.641 121.300 -0.711 0.000 2.331 241 W HA 0.482 5.134 4.660 -0.013 0.000 0.306 241 W C -1.169 174.953 176.519 -0.662 0.000 1.162 241 W CA -0.763 56.195 57.345 -0.646 0.000 1.232 241 W CB 1.318 30.485 29.460 -0.489 0.000 1.235 241 W HN 0.499 nan 8.180 nan 0.000 0.479 242 F N 4.466 123.983 119.950 -0.721 0.000 2.425 242 F HA 0.152 4.672 4.527 -0.011 0.000 0.354 242 F C 0.900 176.344 175.800 -0.593 0.000 1.162 242 F CA -0.097 57.552 58.000 -0.585 0.000 1.250 242 F CB 0.364 38.983 39.000 -0.636 0.000 1.579 242 F HN -0.028 nan 8.300 nan 0.000 0.589 243 T N 3.553 117.941 114.554 -0.277 0.000 2.925 243 T HA 0.501 4.844 4.350 -0.010 0.000 0.285 243 T C -2.777 171.958 174.700 0.058 0.000 1.021 243 T CA -2.724 59.286 62.100 -0.150 0.000 1.042 243 T CB 1.494 70.337 68.868 -0.042 0.000 1.037 243 T HN 0.103 nan 8.240 nan 0.000 0.481 244 P HA 0.266 nan 4.420 nan 0.000 0.275 244 P C -2.266 175.124 177.300 0.151 0.000 1.227 244 P CA -1.408 61.766 63.100 0.123 0.000 0.781 244 P CB 0.612 32.383 31.700 0.119 0.000 0.906 245 P HA -0.237 nan 4.420 nan 0.000 0.222 245 P C 1.755 179.124 177.300 0.115 0.000 1.155 245 P CA 1.888 65.052 63.100 0.106 0.000 0.890 245 P CB -0.131 31.617 31.700 0.080 0.000 0.790 246 R N -0.831 119.736 120.500 0.110 0.000 2.070 246 R HA -0.112 4.222 4.340 -0.010 0.000 0.232 246 R C 1.826 178.194 176.300 0.113 0.000 1.138 246 R CA 2.569 58.725 56.100 0.095 0.000 0.936 246 R CB -0.955 29.393 30.300 0.080 0.000 0.839 246 R HN 0.164 nan 8.270 nan 0.000 0.429 247 T N -0.074 114.583 114.554 0.173 0.000 3.023 247 T HA -0.061 4.283 4.350 -0.010 0.000 0.266 247 T C 1.731 176.632 174.700 0.335 0.000 1.093 247 T CA 0.770 62.992 62.100 0.204 0.000 1.129 247 T CB -0.186 68.887 68.868 0.341 0.000 0.899 247 T HN 0.304 nan 8.240 nan 0.000 0.491 248 S N 2.717 118.620 115.700 0.339 0.000 2.452 248 S HA -0.382 4.082 4.470 -0.010 0.000 0.253 248 S C 2.102 176.884 174.600 0.304 0.000 1.061 248 S CA 2.044 60.441 58.200 0.328 0.000 1.273 248 S CB -0.935 62.383 63.200 0.198 0.000 1.191 248 S HN 0.615 nan 8.310 nan 0.000 0.430 249 N N 0.185 119.002 118.700 0.196 0.000 2.430 249 N HA -0.179 4.555 4.740 -0.010 0.000 0.186 249 N C 1.845 177.444 175.510 0.149 0.000 1.032 249 N CA 1.518 54.663 53.050 0.159 0.000 0.893 249 N CB -0.267 38.285 38.487 0.108 0.000 0.957 249 N HN 0.532 nan 8.380 nan 0.000 0.442 250 Q N -0.153 119.726 119.800 0.132 0.000 2.033 250 Q HA -0.023 4.311 4.340 -0.010 0.000 0.196 250 Q C 1.610 177.652 176.000 0.069 0.000 0.970 250 Q CA 1.570 57.392 55.803 0.031 0.000 0.828 250 Q CB -0.632 28.052 28.738 -0.090 0.000 0.895 250 Q HN 0.359 nan 8.270 nan 0.000 0.440 251 W N 0.335 121.742 121.300 0.178 0.000 2.342 251 W HA -0.191 4.462 4.660 -0.011 0.000 0.297 251 W C 1.971 178.670 176.519 0.300 0.000 1.213 251 W CA 0.827 58.324 57.345 0.252 0.000 1.251 251 W CB -0.331 29.404 29.460 0.459 0.000 1.136 251 W HN 0.220 nan 8.180 nan 0.000 0.526 252 L N 0.947 122.468 121.223 0.497 0.000 2.043 252 L HA -0.257 4.077 4.340 -0.010 0.000 0.212 252 L C 1.524 178.549 176.870 0.259 0.000 1.075 252 L CA 2.239 57.294 54.840 0.358 0.000 0.752 252 L CB -1.219 40.984 42.059 0.240 0.000 0.891 252 L HN 0.065 nan 8.230 nan 0.000 0.432 253 D N -0.447 120.067 120.400 0.190 0.000 2.078 253 D HA -0.262 4.372 4.640 -0.010 0.000 0.193 253 D C 1.999 178.367 176.300 0.113 0.000 0.990 253 D CA 1.397 55.465 54.000 0.114 0.000 0.827 253 D CB -0.565 40.274 40.800 0.065 0.000 0.975 253 D HN 0.343 nan 8.370 nan 0.000 0.451 254 F N 0.913 120.812 119.950 -0.084 0.000 2.045 254 F HA -0.263 4.258 4.527 -0.010 0.000 0.297 254 F C 2.177 177.842 175.800 -0.226 0.000 1.114 254 F CA 1.667 59.522 58.000 -0.241 0.000 1.207 254 F CB -0.906 37.837 39.000 -0.429 0.000 0.964 254 F HN 0.020 nan 8.300 nan 0.000 0.486 255 W N -0.220 121.032 121.300 -0.081 0.000 2.363 255 W HA -0.151 4.505 4.660 -0.007 0.000 0.296 255 W C 2.279 178.716 176.519 -0.136 0.000 1.212 255 W CA 0.750 57.941 57.345 -0.256 0.000 1.260 255 W CB -0.750 28.593 29.460 -0.195 0.000 1.131 255 W HN 0.148 nan 8.180 nan 0.000 0.530 256 L N 0.959 122.269 121.223 0.144 0.000 2.046 256 L HA -0.111 4.223 4.340 -0.010 0.000 0.208 256 L C 2.496 179.410 176.870 0.073 0.000 1.077 256 L CA 1.867 56.772 54.840 0.107 0.000 0.747 256 L CB -0.917 41.187 42.059 0.074 0.000 0.896 256 L HN -0.073 nan 8.230 nan 0.000 0.432 257 R N -1.434 119.066 120.500 -0.000 0.000 2.082 257 R HA -0.230 4.104 4.340 -0.010 0.000 0.234 257 R C 2.517 178.780 176.300 -0.062 0.000 1.136 257 R CA 1.630 57.706 56.100 -0.039 0.000 0.935 257 R CB -0.686 29.566 30.300 -0.079 0.000 0.842 257 R HN 0.581 nan 8.270 nan 0.000 0.430 258 H N 0.730 119.593 119.070 -0.345 0.000 2.265 258 H HA -0.174 4.375 4.556 -0.011 0.000 0.293 258 H C 2.008 177.299 175.328 -0.062 0.000 1.089 258 H CA 2.070 57.909 56.048 -0.349 0.000 1.244 258 H CB 0.097 29.432 29.762 -0.712 0.000 1.355 258 H HN 0.065 nan 8.280 nan 0.000 0.485 259 R N 0.381 121.059 120.500 0.296 0.000 2.082 259 R HA -0.130 4.204 4.340 -0.010 0.000 0.234 259 R C 2.695 179.251 176.300 0.426 0.000 1.136 259 R CA 1.089 57.394 56.100 0.341 0.000 0.935 259 R CB -1.408 29.082 30.300 0.317 0.000 0.842 259 R HN 0.347 nan 8.270 nan 0.000 0.430 260 L N 2.088 123.503 121.223 0.319 0.000 2.013 260 L HA -0.214 4.120 4.340 -0.010 0.000 0.212 260 L C 2.243 179.245 176.870 0.219 0.000 1.073 260 L CA 1.829 56.849 54.840 0.300 0.000 0.753 260 L CB -0.714 41.449 42.059 0.172 0.000 0.890 260 L HN 0.235 nan 8.230 nan 0.000 0.432 261 Q N -1.983 117.877 119.800 0.100 0.000 2.135 261 Q HA -0.282 4.051 4.340 -0.010 0.000 0.204 261 Q C 2.064 178.050 176.000 -0.024 0.000 0.981 261 Q CA 2.100 57.902 55.803 -0.001 0.000 0.856 261 Q CB -0.563 28.124 28.738 -0.085 0.000 0.902 261 Q HN 0.709 nan 8.270 nan 0.000 0.425 262 W N 0.378 121.573 121.300 -0.175 0.000 2.355 262 W HA -0.205 4.448 4.660 -0.012 0.000 0.309 262 W C 1.370 177.793 176.519 -0.159 0.000 1.206 262 W CA 1.348 58.551 57.345 -0.237 0.000 1.284 262 W CB -0.523 28.784 29.460 -0.254 0.000 1.145 262 W HN 0.131 nan 8.180 nan 0.000 0.502 263 W N 0.251 121.587 121.300 0.060 0.000 2.363 263 W HA -0.130 4.524 4.660 -0.010 0.000 0.296 263 W C 2.554 178.710 176.519 -0.605 0.000 1.212 263 W CA 1.749 58.914 57.345 -0.299 0.000 1.260 263 W CB -0.701 28.522 29.460 -0.396 0.000 1.131 263 W HN -0.229 nan 8.180 nan 0.000 0.530 264 R N 0.387 120.770 120.500 -0.195 0.000 2.115 264 R HA -0.099 4.235 4.340 -0.010 0.000 0.226 264 R C 2.069 178.235 176.300 -0.223 0.000 1.100 264 R CA 1.093 57.088 56.100 -0.175 0.000 0.980 264 R CB -0.506 29.768 30.300 -0.043 0.000 0.875 264 R HN 0.111 nan 8.270 nan 0.000 0.445 265 K N 0.373 120.518 120.400 -0.425 0.000 2.228 265 K HA -0.178 4.136 4.320 -0.010 0.000 0.205 265 K C 0.398 176.503 176.600 -0.824 0.000 1.045 265 K CA 1.468 57.323 56.287 -0.720 0.000 0.931 265 K CB 0.054 31.863 32.500 -1.151 0.000 0.727 265 K HN 0.139 nan 8.250 nan 0.000 0.458 266 F N -0.616 119.168 119.950 -0.277 0.000 2.688 266 F HA 0.358 4.879 4.527 -0.010 0.000 0.310 266 F C 0.461 176.268 175.800 0.011 0.000 1.098 266 F CA -0.597 57.270 58.000 -0.222 0.000 1.228 266 F CB 0.462 38.982 39.000 -0.800 0.000 1.042 266 F HN -0.107 nan 8.300 nan 0.000 0.557 267 A N 0.491 123.441 122.820 0.216 0.000 2.302 267 A HA 0.524 4.838 4.320 -0.010 0.000 0.285 267 A C 1.085 178.786 177.584 0.195 0.000 1.105 267 A CA -0.337 51.891 52.037 0.319 0.000 0.816 267 A CB 0.801 19.981 19.000 0.301 0.000 1.067 267 A HN 0.270 nan 8.150 nan 0.000 0.489 268 M N 0.388 120.111 119.600 0.204 0.000 2.466 268 M HA 0.037 4.511 4.480 -0.010 0.000 0.265 268 M C 0.233 176.604 176.300 0.117 0.000 1.122 268 M CA 0.878 56.252 55.300 0.124 0.000 1.157 268 M CB 0.142 32.811 32.600 0.114 0.000 1.352 268 M HN 0.616 nan 8.290 nan 0.000 0.464 269 S N 1.406 117.208 115.700 0.170 0.000 2.143 269 S HA 0.231 4.695 4.470 -0.010 0.000 0.188 269 S C -1.821 172.907 174.600 0.213 0.000 1.431 269 S CA -0.967 57.321 58.200 0.146 0.000 1.253 269 S CB 0.306 63.580 63.200 0.123 0.000 1.137 269 S HN 0.177 nan 8.310 nan 0.000 0.457 270 P HA -0.090 nan 4.420 nan 0.000 0.231 270 P C 0.857 178.283 177.300 0.210 0.000 1.154 270 P CA 0.872 64.112 63.100 0.232 0.000 0.762 270 P CB -0.030 31.735 31.700 0.108 0.000 0.790 271 S N 0.047 115.830 115.700 0.139 0.000 2.436 271 S HA -0.008 4.456 4.470 -0.010 0.000 0.228 271 S C 1.468 176.094 174.600 0.044 0.000 1.014 271 S CA 0.629 58.872 58.200 0.073 0.000 0.950 271 S CB -0.517 62.701 63.200 0.030 0.000 0.784 271 S HN 0.281 nan 8.310 nan 0.000 0.504 272 N N 0.624 119.353 118.700 0.048 0.000 2.370 272 N HA 0.185 4.919 4.740 -0.010 0.000 0.198 272 N C -0.971 174.404 175.510 -0.225 0.000 1.156 272 N CA 0.259 53.219 53.050 -0.150 0.000 0.839 272 N CB 0.005 38.326 38.487 -0.277 0.000 0.989 272 N HN 0.292 nan 8.380 nan 0.000 0.468 273 F N 0.864 120.844 119.950 0.051 0.000 2.382 273 F HA 0.280 4.802 4.527 -0.009 0.000 0.361 273 F C 0.540 176.351 175.800 0.018 0.000 1.109 273 F CA -0.855 57.171 58.000 0.044 0.000 1.031 273 F CB 1.044 40.079 39.000 0.060 0.000 1.234 273 F HN -0.195 nan 8.300 nan 0.000 0.445 274 S N 1.217 116.993 115.700 0.126 0.000 2.677 274 S HA 0.891 5.355 4.470 -0.010 0.000 0.304 274 S C -0.314 174.378 174.600 0.153 0.000 1.108 274 S CA -0.700 57.563 58.200 0.105 0.000 0.944 274 S CB 1.830 65.042 63.200 0.020 0.000 1.127 274 S HN 0.508 nan 8.310 nan 0.000 0.511 275 S N 0.072 115.844 115.700 0.120 0.000 2.689 275 S HA 0.930 5.394 4.470 -0.010 0.000 0.306 275 S C -0.401 174.263 174.600 0.108 0.000 1.104 275 S CA -0.229 58.049 58.200 0.130 0.000 0.973 275 S CB 1.231 64.483 63.200 0.087 0.000 1.121 275 S HN 1.891 nan 8.310 nan 0.000 0.523 276 S N -0.063 115.700 115.700 0.105 0.000 2.615 276 S HA 0.646 5.110 4.470 -0.010 0.000 0.269 276 S C -1.915 172.696 174.600 0.018 0.000 1.161 276 S CA -0.907 57.330 58.200 0.062 0.000 0.817 276 S CB 1.044 64.302 63.200 0.097 0.000 1.131 276 S HN 0.663 nan 8.310 nan 0.000 0.467 277 D N 0.167 120.569 120.400 0.002 0.000 2.549 277 D HA 0.861 5.495 4.640 -0.010 0.000 0.270 277 D C 0.232 176.521 176.300 -0.018 0.000 1.181 277 D CA 0.190 54.180 54.000 -0.017 0.000 1.070 277 D CB 1.150 41.950 40.800 0.001 0.000 1.154 277 D HN 1.456 nan 8.370 nan 0.000 0.602 278 C N -1.632 117.662 119.300 -0.009 0.000 2.542 278 C HA 0.486 4.940 4.460 -0.010 0.000 0.274 278 C C -2.143 172.926 174.990 0.132 0.000 1.201 278 C CA -1.030 58.020 59.018 0.053 0.000 1.207 278 C CB -0.069 27.704 27.740 0.055 0.000 1.214 278 C HN 0.871 nan 8.230 nan 0.000 0.500 279 Q N 1.055 121.028 119.800 0.288 0.000 2.702 279 Q HA 0.578 4.912 4.340 -0.010 0.000 0.289 279 Q C -1.243 174.942 176.000 0.307 0.000 0.923 279 Q CA 0.048 56.095 55.803 0.408 0.000 0.787 279 Q CB 1.312 30.190 28.738 0.235 0.000 1.476 279 Q HN 1.616 nan 8.270 nan 0.000 0.402 280 D N 0.695 121.219 120.400 0.206 0.000 3.830 280 D HA -0.136 4.498 4.640 -0.010 0.000 0.247 280 D C -0.327 175.911 176.300 -0.102 0.000 1.073 280 D CA 1.262 55.281 54.000 0.032 0.000 1.116 280 D CB 0.015 40.849 40.800 0.057 0.000 0.909 280 D HN 0.773 nan 8.370 nan 0.000 0.418 281 E N 2.180 122.162 120.200 -0.363 0.000 2.653 281 E HA 0.065 4.408 4.350 -0.010 0.000 0.218 281 E C 0.301 176.633 176.600 -0.447 0.000 0.911 281 E CA 0.269 56.388 56.400 -0.467 0.000 1.355 281 E CB 0.521 29.741 29.700 -0.800 0.000 1.314 281 E HN 0.576 nan 8.360 nan 0.000 0.686 282 E N -0.812 119.154 120.200 -0.391 0.000 2.569 282 E HA 0.193 4.537 4.350 -0.010 0.000 0.085 282 E C -0.167 176.383 176.600 -0.084 0.000 0.760 282 E CA 0.312 56.580 56.400 -0.220 0.000 1.499 282 E CB 0.530 30.055 29.700 -0.291 0.000 0.969 282 E HN 0.266 nan 8.360 nan 0.000 0.392 283 G N 1.280 110.034 108.800 -0.077 0.000 2.345 283 G HA2 0.231 4.185 3.960 -0.010 0.000 0.285 283 G HA3 0.231 4.185 3.960 -0.010 0.000 0.285 283 G C -1.762 173.163 174.900 0.042 0.000 1.297 283 G CA -0.849 44.251 45.100 0.000 0.000 0.875 283 G HN 0.051 nan 8.290 nan 0.000 0.506 284 R N -0.550 120.008 120.500 0.096 0.000 2.513 284 R HA 0.842 5.176 4.340 -0.010 0.000 0.301 284 R C -0.878 175.552 176.300 0.217 0.000 0.968 284 R CA -0.907 55.290 56.100 0.162 0.000 0.872 284 R CB 1.922 32.292 30.300 0.116 0.000 1.177 284 R HN 0.742 nan 8.270 nan 0.000 0.444 285 K N 0.709 121.294 120.400 0.308 0.000 2.181 285 K HA 0.048 4.362 4.320 -0.010 0.000 1.038 285 K C -1.586 175.155 176.600 0.235 0.000 0.943 285 K CA 0.913 57.337 56.287 0.228 0.000 0.927 285 K CB -0.727 31.867 32.500 0.157 0.000 3.432 285 K HN 1.189 nan 8.250 nan 0.000 0.113 286 G N 2.713 111.471 108.800 -0.070 0.000 2.667 286 G HA2 0.544 4.498 3.960 -0.010 0.000 0.294 286 G HA3 0.544 4.498 3.960 -0.010 0.000 0.294 286 G C -1.440 173.108 174.900 -0.587 0.000 1.467 286 G CA -0.842 43.888 45.100 -0.617 0.000 0.852 286 G HN 0.375 nan 8.290 nan 0.000 0.521 287 N N 0.009 118.406 118.700 -0.505 0.000 2.531 287 N HA 0.648 5.381 4.740 -0.010 0.000 0.290 287 N C -0.902 174.431 175.510 -0.296 0.000 1.257 287 N CA -0.554 52.327 53.050 -0.282 0.000 0.863 287 N CB 2.329 40.745 38.487 -0.119 0.000 1.320 287 N HN 0.433 nan 8.380 nan 0.000 0.538 288 K N 0.564 120.893 120.400 -0.118 0.000 2.501 288 K HA 0.430 4.744 4.320 -0.010 0.000 0.252 288 K C -1.295 175.240 176.600 -0.109 0.000 0.934 288 K CA -0.702 55.493 56.287 -0.153 0.000 0.797 288 K CB 2.037 34.465 32.500 -0.119 0.000 1.270 288 K HN 0.183 nan 8.250 nan 0.000 0.431 289 L N 3.244 124.326 121.223 -0.236 0.000 2.295 289 L HA 0.485 4.818 4.340 -0.010 0.000 0.285 289 L C -0.717 175.922 176.870 -0.386 0.000 1.035 289 L CA -0.404 54.344 54.840 -0.153 0.000 0.806 289 L CB 0.392 42.388 42.059 -0.105 0.000 1.214 289 L HN 0.617 nan 8.230 nan 0.000 0.426 290 Y N 2.479 122.716 120.300 -0.105 0.000 2.562 290 Y HA 0.453 4.996 4.550 -0.011 0.000 0.343 290 Y C -0.627 175.120 175.900 -0.256 0.000 1.025 290 Y CA -0.693 57.315 58.100 -0.154 0.000 1.082 290 Y CB 2.301 40.677 38.460 -0.139 0.000 1.264 290 Y HN 0.411 nan 8.280 nan 0.000 0.478 291 Y N 2.101 122.178 120.300 -0.371 0.000 2.361 291 Y HA 0.374 4.918 4.550 -0.010 0.000 0.337 291 Y C -0.692 174.779 175.900 -0.716 0.000 0.965 291 Y CA -1.694 55.901 58.100 -0.843 0.000 1.091 291 Y CB 1.211 38.931 38.460 -1.233 0.000 1.182 291 Y HN 0.604 nan 8.280 nan 0.000 0.450 292 N N 6.576 124.294 118.700 -1.637 0.000 2.434 292 N HA 0.056 4.790 4.740 -0.010 0.000 0.273 292 N C -1.099 173.487 175.510 -1.540 0.000 1.210 292 N CA 0.360 52.668 53.050 -1.236 0.000 0.992 292 N CB -0.360 37.669 38.487 -0.763 0.000 1.355 292 N HN 0.451 nan 8.380 nan 0.000 0.495 293 F N 2.709 121.863 119.950 -1.327 0.000 2.471 293 F HA 0.198 4.719 4.527 -0.010 0.000 0.353 293 F C -0.861 174.305 175.800 -1.057 0.000 1.113 293 F CA -1.722 55.421 58.000 -1.428 0.000 1.262 293 F CB 0.515 38.101 39.000 -2.357 0.000 1.146 293 F HN 0.372 nan 8.300 nan 0.000 0.578 294 P HA -0.196 nan 4.420 nan 0.000 0.228 294 P C -0.017 177.294 177.300 0.019 0.000 1.143 294 P CA 1.349 64.370 63.100 -0.132 0.000 0.771 294 P CB -0.407 31.348 31.700 0.092 0.000 0.764 295 W N -2.852 118.408 121.300 -0.068 0.000 2.499 295 W HA 0.624 5.278 4.660 -0.010 0.000 0.362 295 W C -0.039 176.443 176.519 -0.062 0.000 0.945 295 W CA 0.083 57.394 57.345 -0.057 0.000 1.721 295 W CB -0.083 29.342 29.460 -0.058 0.000 1.156 295 W HN 0.008 nan 8.180 nan 0.000 0.547 296 G N 1.904 110.509 108.800 -0.325 0.000 2.697 296 G HA2 -0.079 3.875 3.960 -0.010 0.000 0.684 296 G HA3 -0.079 3.875 3.960 -0.010 0.000 0.684 296 G C -0.470 174.242 174.900 -0.313 0.000 1.274 296 G CA -1.251 43.706 45.100 -0.238 0.000 0.806 296 G HN 0.233 nan 8.290 nan 0.000 0.644 297 K N 0.526 120.776 120.400 -0.250 0.000 2.578 297 K HA 0.178 4.492 4.320 -0.010 0.000 0.279 297 K C 0.194 176.811 176.600 0.029 0.000 0.983 297 K CA 1.020 57.204 56.287 -0.172 0.000 1.078 297 K CB 0.378 32.769 32.500 -0.182 0.000 0.852 297 K HN 0.614 nan 8.250 nan 0.000 0.490 298 E N 2.173 122.459 120.200 0.144 0.000 2.308 298 E HA 0.244 4.588 4.350 -0.010 0.000 0.275 298 E C -1.287 175.412 176.600 0.165 0.000 0.890 298 E CA -0.585 55.959 56.400 0.239 0.000 0.754 298 E CB 1.141 31.039 29.700 0.329 0.000 1.207 298 E HN 0.380 nan 8.360 nan 0.000 0.426 299 L N 5.718 126.962 121.223 0.035 0.000 2.485 299 L HA 0.203 4.537 4.340 -0.010 0.000 0.275 299 L C 0.747 177.532 176.870 -0.141 0.000 1.207 299 L CA 0.593 55.258 54.840 -0.292 0.000 0.855 299 L CB 0.371 42.292 42.059 -0.231 0.000 1.114 299 L HN 0.806 nan 8.230 nan 0.000 0.485 300 I N -0.453 119.975 120.570 -0.237 0.000 4.706 300 I HA 0.388 4.552 4.170 -0.010 0.000 0.321 300 I C 0.125 176.224 176.117 -0.030 0.000 1.249 300 I CA -0.274 60.944 61.300 -0.137 0.000 1.321 300 I CB 0.902 38.668 38.000 -0.390 0.000 1.342 300 I HN 0.532 nan 8.210 nan 0.000 0.463 301 E N 2.139 122.287 120.200 -0.088 0.000 2.321 301 E HA 0.456 4.800 4.350 -0.010 0.000 0.278 301 E C -1.094 175.488 176.600 -0.030 0.000 0.902 301 E CA -0.520 55.923 56.400 0.073 0.000 0.758 301 E CB 2.156 32.049 29.700 0.322 0.000 1.213 301 E HN 0.307 nan 8.360 nan 0.000 0.426 302 T N 1.188 115.742 114.554 0.000 0.000 2.887 302 T HA 0.728 5.072 4.350 -0.010 0.000 0.288 302 T C -0.784 173.862 174.700 -0.090 0.000 1.021 302 T CA -0.729 61.321 62.100 -0.083 0.000 1.000 302 T CB 0.965 69.828 68.868 -0.008 0.000 1.034 302 T HN 0.238 nan 8.240 nan 0.000 0.467 303 L N 1.633 122.695 121.223 -0.269 0.000 2.341 303 L HA 0.844 5.178 4.340 -0.010 0.000 0.267 303 L C -1.072 175.552 176.870 -0.410 0.000 1.009 303 L CA -0.475 54.248 54.840 -0.195 0.000 0.819 303 L CB 2.116 44.116 42.059 -0.099 0.000 1.323 303 L HN 0.822 nan 8.230 nan 0.000 0.425 304 W N 0.723 122.040 121.300 0.028 0.000 3.479 304 W HA 0.333 4.987 4.660 -0.010 0.000 0.304 304 W C -0.591 175.942 176.519 0.023 0.000 1.243 304 W CA -0.547 56.814 57.345 0.026 0.000 1.202 304 W CB 1.440 30.906 29.460 0.010 0.000 1.346 304 W HN 0.272 nan 8.180 nan 0.000 0.539 305 N N 3.280 122.204 118.700 0.374 0.000 2.816 305 N HA 0.225 4.958 4.740 -0.010 0.000 0.236 305 N C 0.372 175.961 175.510 0.132 0.000 1.076 305 N CA -0.077 53.098 53.050 0.208 0.000 0.902 305 N CB 0.659 39.254 38.487 0.179 0.000 1.149 305 N HN 0.587 nan 8.380 nan 0.000 0.506 306 L N 1.560 122.823 121.223 0.066 0.000 2.275 306 L HA 0.112 4.446 4.340 -0.010 0.000 0.215 306 L C 1.551 178.310 176.870 -0.185 0.000 1.119 306 L CA 0.741 55.554 54.840 -0.045 0.000 0.790 306 L CB -0.799 41.239 42.059 -0.034 0.000 0.919 306 L HN 0.633 nan 8.230 nan 0.000 0.443 307 G N 1.236 109.961 108.800 -0.125 0.000 2.568 307 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.222 307 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.222 307 G C 0.005 174.834 174.900 -0.118 0.000 1.321 307 G CA 0.116 45.105 45.100 -0.184 0.000 0.893 307 G HN 0.376 nan 8.290 nan 0.000 0.569 308 D N -0.987 119.363 120.400 -0.083 0.000 2.349 308 D HA 0.081 4.715 4.640 -0.010 0.000 0.215 308 D C 1.338 177.712 176.300 0.123 0.000 1.016 308 D CA 1.423 55.439 54.000 0.027 0.000 0.870 308 D CB -0.659 40.176 40.800 0.058 0.000 0.917 308 D HN 0.833 nan 8.370 nan 0.000 0.524 309 H N 1.321 120.409 119.070 0.030 0.000 2.708 309 H HA -0.200 4.350 4.556 -0.010 0.000 0.294 309 H C 1.487 176.843 175.328 0.046 0.000 1.048 309 H CA 1.797 57.864 56.048 0.033 0.000 1.090 309 H CB -0.035 29.732 29.762 0.009 0.000 1.475 309 H HN 0.141 nan 8.280 nan 0.000 0.721 310 E N 0.384 120.682 120.200 0.163 0.000 2.267 310 E HA -0.153 4.191 4.350 -0.010 0.000 0.197 310 E C 2.024 178.678 176.600 0.089 0.000 0.998 310 E CA 0.584 57.027 56.400 0.072 0.000 0.830 310 E CB -0.069 29.636 29.700 0.008 0.000 0.751 310 E HN 0.228 nan 8.360 nan 0.000 0.491 311 L N 0.250 121.534 121.223 0.103 0.000 2.017 311 L HA -0.123 4.211 4.340 -0.010 0.000 0.208 311 L C 1.849 178.838 176.870 0.198 0.000 1.073 311 L CA 1.632 56.554 54.840 0.137 0.000 0.745 311 L CB -0.489 41.591 42.059 0.035 0.000 0.894 311 L HN 0.190 nan 8.230 nan 0.000 0.432 312 L N -1.648 119.667 121.223 0.153 0.000 2.027 312 L HA -0.248 4.086 4.340 -0.010 0.000 0.206 312 L C 2.568 179.522 176.870 0.140 0.000 1.074 312 L CA 1.610 56.534 54.840 0.140 0.000 0.745 312 L CB -0.803 41.319 42.059 0.106 0.000 0.898 312 L HN 0.424 nan 8.230 nan 0.000 0.433 313 H N -0.260 118.827 119.070 0.028 0.000 2.421 313 H HA -0.223 4.327 4.556 -0.010 0.000 0.298 313 H C 2.338 177.641 175.328 -0.042 0.000 1.087 313 H CA 1.694 57.738 56.048 -0.006 0.000 1.330 313 H CB 0.216 29.972 29.762 -0.011 0.000 1.388 313 H HN 0.233 nan 8.280 nan 0.000 0.526 314 M N -0.336 119.337 119.600 0.121 0.000 2.287 314 M HA -0.050 4.423 4.480 -0.010 0.000 0.266 314 M C -0.226 175.902 176.300 -0.287 0.000 1.079 314 M CA 1.061 56.285 55.300 -0.127 0.000 1.146 314 M CB 0.566 32.935 32.600 -0.386 0.000 1.374 314 M HN 0.158 nan 8.290 nan 0.000 0.435 315 Y N 2.272 122.605 120.300 0.054 0.000 2.921 315 Y HA 0.407 4.951 4.550 -0.010 0.000 0.346 315 Y C -2.074 173.829 175.900 0.005 0.000 1.182 315 Y CA -3.199 54.917 58.100 0.027 0.000 1.319 315 Y CB -0.770 37.712 38.460 0.037 0.000 1.403 315 Y HN 0.212 nan 8.280 nan 0.000 0.554 316 P HA 0.350 nan 4.420 nan 0.000 0.275 316 P C 0.739 178.067 177.300 0.047 0.000 1.270 316 P CA 0.592 63.714 63.100 0.036 0.000 0.791 316 P CB 1.431 33.121 31.700 -0.017 0.000 1.089 317 G N -0.082 108.729 108.800 0.017 0.000 2.527 317 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.227 317 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.227 317 G C -0.246 174.655 174.900 0.001 0.000 1.291 317 G CA -0.161 44.945 45.100 0.011 0.000 0.904 317 G HN 0.876 nan 8.290 nan 0.000 0.577 318 N N -0.001 118.695 118.700 -0.008 0.000 2.315 318 N HA 0.138 4.872 4.740 -0.010 0.000 0.270 318 N C 1.532 177.003 175.510 -0.064 0.000 1.329 318 N CA 0.506 53.538 53.050 -0.030 0.000 0.860 318 N CB 0.800 39.269 38.487 -0.030 0.000 1.095 318 N HN 0.846 nan 8.380 nan 0.000 0.487 319 V N 3.225 123.086 119.914 -0.089 0.000 2.719 319 V HA -0.108 4.006 4.120 -0.010 0.000 0.252 319 V C 1.514 177.363 176.094 -0.407 0.000 1.065 319 V CA 1.547 63.747 62.300 -0.166 0.000 1.086 319 V CB -0.059 31.697 31.823 -0.112 0.000 0.700 319 V HN 0.693 nan 8.190 nan 0.000 0.467 320 S N -0.315 115.208 115.700 -0.295 0.000 2.727 320 S HA -0.037 4.427 4.470 -0.010 0.000 0.226 320 S C 1.615 176.122 174.600 -0.154 0.000 0.963 320 S CA 0.806 58.846 58.200 -0.266 0.000 0.950 320 S CB -0.266 62.964 63.200 0.050 0.000 0.779 320 S HN 0.666 nan 8.310 nan 0.000 0.532 321 K N 0.472 120.755 120.400 -0.195 0.000 2.354 321 K HA 0.220 4.533 4.320 -0.010 0.000 0.194 321 K C 0.944 177.450 176.600 -0.156 0.000 1.045 321 K CA 0.159 56.370 56.287 -0.126 0.000 1.026 321 K CB 0.212 32.651 32.500 -0.102 0.000 0.866 321 K HN 0.272 nan 8.250 nan 0.000 0.530 322 L N 0.446 121.550 121.223 -0.198 0.000 2.583 322 L HA 0.135 4.469 4.340 -0.010 0.000 0.165 322 L C 0.251 177.183 176.870 0.103 0.000 1.560 322 L CA -0.213 54.606 54.840 -0.034 0.000 3.120 322 L CB -0.853 41.184 42.059 -0.035 0.000 2.974 322 L HN 0.378 nan 8.230 nan 0.000 0.955 323 H N -0.348 118.803 119.070 0.135 0.000 2.988 323 H HA -0.175 4.375 4.556 -0.010 0.000 0.264 323 H C 0.108 175.478 175.328 0.070 0.000 0.809 323 H CA -0.147 55.966 56.048 0.108 0.000 1.412 323 H CB -0.571 29.227 29.762 0.059 0.000 1.190 323 H HN 0.562 nan 8.280 nan 0.000 0.556 324 G N 3.622 112.553 108.800 0.218 0.000 3.286 324 G HA2 0.481 4.435 3.960 -0.010 0.000 0.173 324 G HA3 0.481 4.435 3.960 -0.010 0.000 0.173 324 G C -0.304 174.603 174.900 0.010 0.000 1.704 324 G CA -0.841 44.313 45.100 0.089 0.000 1.041 324 G HN 0.714 nan 8.290 nan 0.000 0.561 325 R N -0.608 119.902 120.500 0.017 0.000 2.621 325 R HA 0.302 4.636 4.340 -0.010 0.000 0.284 325 R C -0.355 175.959 176.300 0.024 0.000 0.998 325 R CA -0.677 55.418 56.100 -0.008 0.000 0.895 325 R CB 2.489 32.778 30.300 -0.020 0.000 1.195 325 R HN 0.480 nan 8.270 nan 0.000 0.450 326 D N 0.847 121.260 120.400 0.021 0.000 2.262 326 D HA 0.097 4.731 4.640 -0.010 0.000 0.212 326 D C 0.656 176.979 176.300 0.038 0.000 0.964 326 D CA 1.194 55.222 54.000 0.046 0.000 0.875 326 D CB 0.841 41.669 40.800 0.047 0.000 0.996 326 D HN 0.673 nan 8.370 nan 0.000 0.497 327 G N -0.332 108.478 108.800 0.017 0.000 3.206 327 G HA2 0.130 4.083 3.960 -0.010 0.000 0.146 327 G HA3 0.130 4.083 3.960 -0.010 0.000 0.146 327 G C 0.364 175.262 174.900 -0.002 0.000 1.214 327 G CA -0.451 44.656 45.100 0.012 0.000 1.297 327 G HN 0.007 nan 8.290 nan 0.000 0.659 328 R N 0.555 121.052 120.500 -0.004 0.000 2.323 328 R HA 0.192 4.526 4.340 -0.010 0.000 0.198 328 R C -0.187 176.100 176.300 -0.022 0.000 0.988 328 R CA 0.611 56.704 56.100 -0.012 0.000 1.041 328 R CB -0.073 30.223 30.300 -0.007 0.000 0.926 328 R HN 0.117 nan 8.270 nan 0.000 0.476 329 K N 0.866 121.251 120.400 -0.026 0.000 2.471 329 K HA 0.245 4.559 4.320 -0.010 0.000 0.252 329 K C -1.146 175.409 176.600 -0.076 0.000 0.938 329 K CA -0.899 55.362 56.287 -0.044 0.000 0.796 329 K CB 1.844 34.330 32.500 -0.024 0.000 1.161 329 K HN -0.129 nan 8.250 nan 0.000 0.425 330 N N 1.108 119.717 118.700 -0.151 0.000 2.530 330 N HA 0.318 5.052 4.740 -0.010 0.000 0.273 330 N C -1.090 174.261 175.510 -0.265 0.000 1.173 330 N CA -0.396 52.479 53.050 -0.291 0.000 0.967 330 N CB 1.318 39.463 38.487 -0.570 0.000 1.109 330 N HN 0.256 nan 8.380 nan 0.000 0.453 331 V N 1.908 121.736 119.914 -0.144 0.000 2.969 331 V HA 0.348 4.462 4.120 -0.010 0.000 0.304 331 V C -0.964 175.247 176.094 0.195 0.000 1.192 331 V CA -0.842 61.488 62.300 0.050 0.000 0.962 331 V CB 1.958 33.812 31.823 0.051 0.000 1.045 331 V HN 0.365 nan 8.190 nan 0.000 0.428 332 V N 8.934 128.998 119.914 0.250 0.000 2.529 332 V HA 0.246 4.360 4.120 -0.010 0.000 0.292 332 V C -1.673 174.484 176.094 0.106 0.000 1.028 332 V CA -0.567 61.841 62.300 0.181 0.000 1.074 332 V CB 0.892 32.776 31.823 0.102 0.000 0.958 332 V HN 0.874 nan 8.190 nan 0.000 0.481 333 P HA 0.160 nan 4.420 nan 0.000 0.274 333 P C -0.553 176.759 177.300 0.019 0.000 1.237 333 P CA -0.427 62.702 63.100 0.047 0.000 0.793 333 P CB 0.881 32.608 31.700 0.046 0.000 0.977 334 C N 1.277 120.598 119.300 0.034 0.000 2.365 334 C HA 0.309 4.763 4.460 -0.010 0.000 0.351 334 C C 0.499 175.490 174.990 0.002 0.000 1.240 334 C CA -0.329 58.703 59.018 0.022 0.000 2.062 334 C CB 0.837 28.609 27.740 0.052 0.000 2.387 334 C HN 0.300 nan 8.230 nan 0.000 0.537 335 V N 5.383 125.283 119.914 -0.023 0.000 2.320 335 V HA 0.232 4.346 4.120 -0.010 0.000 0.265 335 V C 0.150 176.219 176.094 -0.043 0.000 1.048 335 V CA -0.002 62.251 62.300 -0.077 0.000 0.865 335 V CB 0.495 32.276 31.823 -0.069 0.000 1.043 335 V HN 0.702 nan 8.190 nan 0.000 0.474 336 L N 4.038 125.243 121.223 -0.031 0.000 2.375 336 L HA 0.588 4.922 4.340 -0.010 0.000 0.271 336 L C 0.366 177.210 176.870 -0.043 0.000 1.107 336 L CA 0.300 55.168 54.840 0.048 0.000 0.806 336 L CB 1.716 43.873 42.059 0.163 0.000 1.146 336 L HN 0.648 nan 8.230 nan 0.000 0.447 337 S N 3.074 118.781 115.700 0.011 0.000 2.733 337 S HA 0.525 4.989 4.470 -0.010 0.000 0.294 337 S C -1.059 173.536 174.600 -0.009 0.000 1.149 337 S CA -0.597 57.592 58.200 -0.018 0.000 1.034 337 S CB 1.219 64.450 63.200 0.052 0.000 1.015 337 S HN 0.317 nan 8.310 nan 0.000 0.486 338 V N 5.760 125.611 119.914 -0.104 0.000 2.427 338 V HA 0.611 4.724 4.120 -0.010 0.000 0.286 338 V C -0.052 176.045 176.094 0.005 0.000 1.034 338 V CA -0.787 61.467 62.300 -0.076 0.000 0.893 338 V CB 1.613 33.301 31.823 -0.224 0.000 0.982 338 V HN 0.850 nan 8.190 nan 0.000 0.452 339 N N 2.795 121.530 118.700 0.058 0.000 2.500 339 N HA 0.522 5.255 4.740 -0.010 0.000 0.291 339 N C -0.481 175.096 175.510 0.112 0.000 1.092 339 N CA -0.122 52.969 53.050 0.068 0.000 0.890 339 N CB 2.461 40.997 38.487 0.081 0.000 1.466 339 N HN 0.860 nan 8.380 nan 0.000 0.507 340 G N 0.904 109.768 108.800 0.106 0.000 2.482 340 G HA2 0.281 4.235 3.960 -0.010 0.000 0.317 340 G HA3 0.281 4.235 3.960 -0.010 0.000 0.317 340 G C -1.064 173.939 174.900 0.170 0.000 1.241 340 G CA -0.352 44.884 45.100 0.226 0.000 0.967 340 G HN 0.434 nan 8.290 nan 0.000 0.482 341 D N 1.693 122.242 120.400 0.248 0.000 2.380 341 D HA 0.236 4.870 4.640 -0.010 0.000 0.230 341 D C 1.612 178.092 176.300 0.301 0.000 1.154 341 D CA -0.334 53.793 54.000 0.211 0.000 0.859 341 D CB 0.935 41.850 40.800 0.191 0.000 1.045 341 D HN 0.152 nan 8.370 nan 0.000 0.495 342 L N 2.506 123.851 121.223 0.203 0.000 2.093 342 L HA -0.083 4.251 4.340 -0.010 0.000 0.208 342 L C 1.392 178.416 176.870 0.256 0.000 1.085 342 L CA 0.798 55.772 54.840 0.223 0.000 0.755 342 L CB -0.088 42.017 42.059 0.076 0.000 0.904 342 L HN 0.452 nan 8.230 nan 0.000 0.435 343 D N -0.230 120.325 120.400 0.259 0.000 2.219 343 D HA -0.173 4.461 4.640 -0.010 0.000 0.205 343 D C 2.204 178.743 176.300 0.398 0.000 0.970 343 D CA 0.973 55.194 54.000 0.367 0.000 0.851 343 D CB 0.040 41.134 40.800 0.489 0.000 0.943 343 D HN 0.253 nan 8.370 nan 0.000 0.488 344 R N 0.333 121.042 120.500 0.348 0.000 2.173 344 R HA 0.035 4.369 4.340 -0.010 0.000 0.208 344 R C 2.151 178.667 176.300 0.360 0.000 1.035 344 R CA 0.786 57.108 56.100 0.371 0.000 1.004 344 R CB -0.028 30.455 30.300 0.306 0.000 0.917 344 R HN 0.083 nan 8.270 nan 0.000 0.462 345 G N 0.850 109.884 108.800 0.389 0.000 2.421 345 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.217 345 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.217 345 G C 1.353 176.489 174.900 0.394 0.000 1.143 345 G CA 0.182 45.592 45.100 0.516 0.000 0.784 345 G HN 0.110 nan 8.290 nan 0.000 0.541 346 M N 0.257 120.058 119.600 0.334 0.000 2.200 346 M HA -0.034 4.439 4.480 -0.010 0.000 0.261 346 M C 2.757 179.205 176.300 0.247 0.000 1.074 346 M CA 1.354 56.794 55.300 0.234 0.000 1.098 346 M CB -1.083 31.561 32.600 0.073 0.000 1.268 346 M HN 0.207 nan 8.290 nan 0.000 0.432 347 L N 0.063 121.477 121.223 0.318 0.000 1.991 347 L HA -0.293 4.041 4.340 -0.010 0.000 0.221 347 L C 2.681 179.774 176.870 0.372 0.000 1.079 347 L CA 1.882 56.981 54.840 0.432 0.000 0.778 347 L CB -1.435 41.010 42.059 0.643 0.000 0.893 347 L HN 0.408 nan 8.230 nan 0.000 0.437 348 A N -0.790 122.119 122.820 0.148 0.000 1.929 348 A HA -0.298 4.016 4.320 -0.010 0.000 0.221 348 A C 2.108 179.406 177.584 -0.477 0.000 1.211 348 A CA 2.407 54.099 52.037 -0.575 0.000 0.657 348 A CB -1.090 17.340 19.000 -0.949 0.000 0.827 348 A HN 0.468 nan 8.150 nan 0.000 0.462 349 Y N -0.585 119.702 120.300 -0.022 0.000 2.263 349 Y HA 0.013 4.557 4.550 -0.010 0.000 0.292 349 Y C 2.200 178.096 175.900 -0.007 0.000 1.130 349 Y CA 0.898 58.998 58.100 0.001 0.000 1.179 349 Y CB -0.374 38.095 38.460 0.015 0.000 0.998 349 Y HN 0.197 nan 8.280 nan 0.000 0.532 350 L N -1.967 119.327 121.223 0.119 0.000 2.217 350 L HA -0.229 4.104 4.340 -0.010 0.000 0.211 350 L C 1.787 178.643 176.870 -0.023 0.000 1.107 350 L CA 1.195 55.999 54.840 -0.060 0.000 0.783 350 L CB -0.463 41.483 42.059 -0.188 0.000 0.919 350 L HN 0.230 nan 8.230 nan 0.000 0.442 351 Y N -0.104 120.261 120.300 0.109 0.000 2.206 351 Y HA -0.236 4.308 4.550 -0.011 0.000 0.292 351 Y C 2.323 178.326 175.900 0.173 0.000 1.123 351 Y CA 1.590 59.800 58.100 0.184 0.000 1.142 351 Y CB -0.213 38.388 38.460 0.236 0.000 1.006 351 Y HN 0.176 nan 8.280 nan 0.000 0.518 352 D N -0.724 119.842 120.400 0.277 0.000 2.311 352 D HA -0.145 4.489 4.640 -0.010 0.000 0.212 352 D C 1.705 178.130 176.300 0.209 0.000 0.972 352 D CA 1.418 55.556 54.000 0.231 0.000 0.887 352 D CB -0.044 40.856 40.800 0.167 0.000 0.915 352 D HN 0.300 nan 8.370 nan 0.000 0.497 353 S N -1.885 113.930 115.700 0.192 0.000 2.540 353 S HA 0.159 4.623 4.470 -0.010 0.000 0.218 353 S C 0.462 175.189 174.600 0.212 0.000 0.977 353 S CA -0.803 57.491 58.200 0.156 0.000 0.918 353 S CB 0.049 63.305 63.200 0.094 0.000 0.806 353 S HN 0.171 nan 8.310 nan 0.000 0.496 354 F N 1.580 121.551 119.950 0.035 0.000 2.809 354 F HA 0.667 5.188 4.527 -0.011 0.000 0.347 354 F C 0.096 175.933 175.800 0.061 0.000 1.306 354 F CA -0.991 57.024 58.000 0.025 0.000 1.084 354 F CB 0.527 39.520 39.000 -0.011 0.000 1.761 354 F HN -0.041 nan 8.300 nan 0.000 0.485 370 K N 1.650 122.135 120.400 0.142 0.000 2.088 370 K HA 0.203 4.517 4.320 -0.010 0.000 0.201 370 K C 0.238 177.003 176.600 0.276 0.000 1.054 370 K CA 0.689 57.139 56.287 0.271 0.000 1.025 370 K CB -0.358 32.266 32.500 0.206 0.000 1.258 370 K HN 0.424 nan 8.250 nan 0.000 0.456 371 V N 0.077 120.126 119.914 0.226 0.000 3.447 371 V HA -0.208 3.906 4.120 -0.010 0.000 0.494 371 V C -1.751 174.473 176.094 0.217 0.000 0.682 371 V CA -0.154 62.250 62.300 0.173 0.000 2.042 371 V CB -0.125 31.765 31.823 0.111 0.000 2.480 371 V HN 0.358 nan 8.190 nan 0.000 0.505 372 L N 7.152 128.446 121.223 0.119 0.000 2.343 372 L HA 0.558 4.892 4.340 -0.010 0.000 0.278 372 L C 0.470 177.370 176.870 0.050 0.000 0.996 372 L CA 0.107 54.995 54.840 0.080 0.000 0.831 372 L CB 1.688 43.727 42.059 -0.034 0.000 1.232 372 L HN 0.585 nan 8.230 nan 0.000 0.413 373 K N 4.282 124.717 120.400 0.058 0.000 3.141 373 K HA 0.335 4.649 4.320 -0.010 0.000 0.248 373 K C -0.350 176.264 176.600 0.024 0.000 1.282 373 K CA -0.308 55.996 56.287 0.029 0.000 1.251 373 K CB 0.033 32.551 32.500 0.030 0.000 1.533 373 K HN 0.506 nan 8.250 nan 0.000 0.409 374 L N 2.166 123.398 121.223 0.014 0.000 2.540 374 L HA -0.059 4.275 4.340 -0.010 0.000 0.276 374 L C 1.186 178.068 176.870 0.021 0.000 1.212 374 L CA 0.094 54.939 54.840 0.009 0.000 0.893 374 L CB -0.105 41.945 42.059 -0.016 0.000 1.138 374 L HN 0.435 nan 8.230 nan 0.000 0.491 375 H N 6.265 125.280 119.070 -0.090 0.000 3.119 375 H HA -0.074 4.476 4.556 -0.011 0.000 0.334 375 H C -1.812 173.465 175.328 -0.084 0.000 1.042 375 H CA -1.076 54.926 56.048 -0.076 0.000 1.354 375 H CB 0.976 30.705 29.762 -0.055 0.000 1.285 375 H HN 0.383 nan 8.280 nan 0.000 0.601 376 P HA -0.132 nan 4.420 nan 0.000 0.215 376 P C 1.430 178.849 177.300 0.198 0.000 1.153 376 P CA 1.587 64.787 63.100 0.166 0.000 0.853 376 P CB 0.072 31.783 31.700 0.018 0.000 0.788 377 C N -2.203 117.289 119.300 0.319 0.000 2.491 377 C HA 0.062 4.516 4.460 -0.010 0.000 0.277 377 C C 1.872 176.705 174.990 -0.261 0.000 1.455 377 C CA 0.583 59.562 59.018 -0.065 0.000 1.758 377 C CB -1.784 25.851 27.740 -0.174 0.000 1.745 377 C HN 0.173 nan 8.230 nan 0.000 0.558 378 L N -0.240 120.834 121.223 -0.248 0.000 2.920 378 L HA 0.379 4.713 4.340 -0.010 0.000 0.257 378 L C 1.388 178.169 176.870 -0.149 0.000 1.150 378 L CA 0.202 54.845 54.840 -0.328 0.000 0.959 378 L CB -0.804 40.919 42.059 -0.560 0.000 1.321 378 L HN 0.098 nan 8.230 nan 0.000 0.555 379 A N 1.627 124.409 122.820 -0.065 0.000 2.546 379 A HA 0.296 4.609 4.320 -0.010 0.000 0.243 379 A C -1.204 176.374 177.584 -0.011 0.000 1.063 379 A CA -0.543 51.486 52.037 -0.014 0.000 0.757 379 A CB -0.250 18.743 19.000 -0.011 0.000 0.991 379 A HN 0.122 nan 8.150 nan 0.000 0.503 380 P HA -0.121 nan 4.420 nan 0.000 0.211 380 P C 0.509 177.796 177.300 -0.022 0.000 1.179 380 P CA 1.379 64.476 63.100 -0.006 0.000 0.910 380 P CB -0.221 31.465 31.700 -0.022 0.000 0.785 381 I N -3.884 116.668 120.570 -0.030 0.000 2.442 381 I HA 0.410 4.574 4.170 -0.010 0.000 0.279 381 I C 0.747 176.852 176.117 -0.020 0.000 1.081 381 I CA -1.117 60.173 61.300 -0.016 0.000 1.197 381 I CB 1.194 39.192 38.000 -0.004 0.000 1.394 381 I HN -0.359 nan 8.210 nan 0.000 0.488 382 K N 2.584 122.982 120.400 -0.002 0.000 2.277 382 K HA -0.124 4.190 4.320 -0.010 0.000 0.206 382 K C 0.401 177.022 176.600 0.035 0.000 1.044 382 K CA 1.213 57.508 56.287 0.013 0.000 0.932 382 K CB -0.205 32.321 32.500 0.042 0.000 0.726 382 K HN 0.627 nan 8.250 nan 0.000 0.473 383 V N -2.372 117.572 119.914 0.051 0.000 2.881 383 V HA 0.533 4.647 4.120 -0.010 0.000 0.275 383 V C -1.421 174.737 176.094 0.107 0.000 1.518 383 V CA -0.307 62.051 62.300 0.097 0.000 0.936 383 V CB 1.382 33.317 31.823 0.186 0.000 1.165 383 V HN 0.137 nan 8.190 nan 0.000 0.447 384 A N 6.272 129.132 122.820 0.067 0.000 2.336 384 A HA 1.072 5.386 4.320 -0.010 0.000 0.291 384 A C -0.314 177.414 177.584 0.241 0.000 1.266 384 A CA -0.097 52.011 52.037 0.118 0.000 0.891 384 A CB 1.110 19.937 19.000 -0.289 0.000 1.366 384 A HN 2.311 nan 8.150 nan 0.000 0.507 385 L N -2.376 119.042 121.223 0.325 0.000 3.349 385 L HA 0.457 4.790 4.340 -0.010 0.000 0.265 385 L C -2.275 174.813 176.870 0.362 0.000 0.964 385 L CA -0.809 54.224 54.840 0.321 0.000 1.103 385 L CB 1.019 43.256 42.059 0.297 0.000 1.838 385 L HN 0.655 nan 8.230 nan 0.000 0.527 386 D N 1.988 122.579 120.400 0.319 0.000 2.712 386 D HA 0.749 5.382 4.640 -0.010 0.000 0.252 386 D C -0.766 175.669 176.300 0.225 0.000 1.123 386 D CA -0.082 54.096 54.000 0.297 0.000 1.109 386 D CB 2.672 43.619 40.800 0.244 0.000 1.313 386 D HN 0.589 nan 8.370 nan 0.000 0.629 387 V N -2.657 117.363 119.914 0.177 0.000 2.823 387 V HA 0.938 5.052 4.120 -0.010 0.000 0.312 387 V C 0.041 176.194 176.094 0.098 0.000 1.072 387 V CA -0.424 61.946 62.300 0.117 0.000 0.937 387 V CB 1.372 33.247 31.823 0.086 0.000 1.013 387 V HN 0.681 nan 8.190 nan 0.000 0.430 388 G N 2.330 111.184 108.800 0.091 0.000 3.247 388 G HA2 0.494 4.448 3.960 -0.010 0.000 0.226 388 G HA3 0.494 4.448 3.960 -0.010 0.000 0.226 388 G C -0.306 174.628 174.900 0.058 0.000 1.220 388 G CA -1.145 44.002 45.100 0.079 0.000 0.875 388 G HN 1.068 nan 8.290 nan 0.000 0.606 389 R N 0.509 121.039 120.500 0.050 0.000 2.584 389 R HA 0.339 4.673 4.340 -0.010 0.000 0.315 389 R C 0.349 176.666 176.300 0.028 0.000 0.863 389 R CA 0.897 57.016 56.100 0.031 0.000 1.139 389 R CB -1.167 29.146 30.300 0.023 0.000 0.880 389 R HN 1.784 nan 8.270 nan 0.000 0.413 390 G N 3.063 111.875 108.800 0.020 0.000 2.403 390 G HA2 0.046 3.999 3.960 -0.010 0.000 0.223 390 G HA3 0.046 3.999 3.960 -0.010 0.000 0.223 390 G C -2.331 172.576 174.900 0.012 0.000 1.287 390 G CA -0.257 44.852 45.100 0.016 0.000 0.982 390 G HN 0.499 nan 8.290 nan 0.000 0.471 391 P HA 0.459 nan 4.420 nan 0.000 0.239 391 P C 0.506 177.810 177.300 0.006 0.000 1.215 391 P CA 2.305 65.408 63.100 0.005 0.000 0.654 391 P CB 0.354 32.054 31.700 0.001 0.000 1.146 392 T N -2.085 112.470 114.554 0.001 0.000 3.507 392 T HA 0.007 4.351 4.350 -0.010 0.000 0.114 392 T C 1.304 175.997 174.700 -0.012 0.000 0.586 392 T CA 0.022 62.122 62.100 0.000 0.000 0.707 392 T CB -1.199 67.671 68.868 0.003 0.000 0.786 392 T HN 0.104 nan 8.240 nan 0.000 0.224 393 L N 1.848 123.063 121.223 -0.014 0.000 2.051 393 L HA -0.191 4.143 4.340 -0.010 0.000 0.214 393 L C 2.395 179.245 176.870 -0.033 0.000 1.076 393 L CA 1.974 56.800 54.840 -0.024 0.000 0.758 393 L CB -0.251 41.797 42.059 -0.018 0.000 0.890 393 L HN 0.418 nan 8.230 nan 0.000 0.433 394 E N -0.322 119.864 120.200 -0.023 0.000 2.110 394 E HA -0.241 4.103 4.350 -0.010 0.000 0.193 394 E C 2.159 178.741 176.600 -0.030 0.000 0.988 394 E CA 1.010 57.397 56.400 -0.023 0.000 0.804 394 E CB -0.191 29.502 29.700 -0.013 0.000 0.745 394 E HN 0.441 nan 8.360 nan 0.000 0.458 395 L N 1.295 122.501 121.223 -0.027 0.000 2.044 395 L HA -0.089 4.245 4.340 -0.010 0.000 0.205 395 L C 1.698 178.524 176.870 -0.074 0.000 1.075 395 L CA 1.317 56.140 54.840 -0.028 0.000 0.747 395 L CB -0.423 41.634 42.059 -0.003 0.000 0.903 395 L HN 0.098 nan 8.230 nan 0.000 0.435 396 R N -0.790 119.649 120.500 -0.102 0.000 3.298 396 R HA 0.031 4.364 4.340 -0.010 0.000 0.249 396 R C 1.094 177.253 176.300 -0.234 0.000 1.563 396 R CA -0.082 55.882 56.100 -0.227 0.000 1.378 396 R CB -0.002 30.183 30.300 -0.192 0.000 1.250 396 R HN 0.394 nan 8.270 nan 0.000 0.580 397 Q N 0.359 120.069 119.800 -0.150 0.000 2.274 397 Q HA -0.003 4.330 4.340 -0.010 0.000 0.198 397 Q C 2.076 178.011 176.000 -0.108 0.000 0.955 397 Q CA 0.984 56.721 55.803 -0.110 0.000 0.859 397 Q CB -0.065 28.636 28.738 -0.062 0.000 0.956 397 Q HN 0.326 nan 8.270 nan 0.000 0.516 398 V N 0.650 120.510 119.914 -0.090 0.000 2.809 398 V HA -0.172 3.942 4.120 -0.010 0.000 0.256 398 V C 2.103 178.149 176.094 -0.081 0.000 1.080 398 V CA 1.172 63.438 62.300 -0.057 0.000 1.102 398 V CB -0.459 31.351 31.823 -0.023 0.000 0.705 398 V HN 0.378 nan 8.190 nan 0.000 0.475 399 C N 0.324 119.504 119.300 -0.200 0.000 2.398 399 C HA -0.238 4.216 4.460 -0.010 0.000 0.276 399 C C 2.644 177.521 174.990 -0.189 0.000 1.222 399 C CA 1.808 60.630 59.018 -0.327 0.000 1.746 399 C CB -1.334 25.806 27.740 -1.001 0.000 2.039 399 C HN 0.665 nan 8.230 nan 0.000 0.470 400 Q N -0.135 119.529 119.800 -0.226 0.000 2.311 400 Q HA 0.019 4.353 4.340 -0.010 0.000 0.203 400 Q C 2.342 178.398 176.000 0.093 0.000 0.954 400 Q CA 1.221 57.026 55.803 0.002 0.000 0.885 400 Q CB -0.272 28.427 28.738 -0.065 0.000 0.963 400 Q HN 0.799 nan 8.270 nan 0.000 0.471 401 G N 0.187 109.006 108.800 0.032 0.000 2.572 401 G HA2 -0.079 3.875 3.960 -0.010 0.000 0.216 401 G HA3 -0.079 3.875 3.960 -0.010 0.000 0.216 401 G C 1.253 176.196 174.900 0.072 0.000 1.133 401 G CA 0.139 45.267 45.100 0.046 0.000 0.791 401 G HN 0.145 nan 8.290 nan 0.000 0.538 402 L N -1.119 120.162 121.223 0.097 0.000 2.185 402 L HA 0.222 4.556 4.340 -0.010 0.000 0.198 402 L C 2.411 179.374 176.870 0.155 0.000 1.079 402 L CA 0.385 55.293 54.840 0.113 0.000 0.780 402 L CB -0.441 41.691 42.059 0.121 0.000 0.955 402 L HN 0.227 nan 8.230 nan 0.000 0.462 403 F N 1.857 121.868 119.950 0.102 0.000 2.082 403 F HA -0.386 4.135 4.527 -0.010 0.000 0.298 403 F C 2.039 177.882 175.800 0.072 0.000 1.091 403 F CA 2.516 60.591 58.000 0.126 0.000 1.230 403 F CB -0.300 38.826 39.000 0.210 0.000 0.983 403 F HN 0.165 nan 8.300 nan 0.000 0.485 404 N N 0.117 118.941 118.700 0.206 0.000 2.106 404 N HA -0.156 4.578 4.740 -0.010 0.000 0.188 404 N C 1.852 177.362 175.510 -0.001 0.000 1.029 404 N CA 1.366 54.466 53.050 0.083 0.000 0.848 404 N CB -0.524 38.047 38.487 0.140 0.000 1.007 404 N HN 0.514 nan 8.380 nan 0.000 0.423 405 E N 0.486 120.706 120.200 0.034 0.000 2.048 405 E HA -0.209 4.135 4.350 -0.010 0.000 0.202 405 E C 1.464 178.061 176.600 -0.006 0.000 1.021 405 E CA 1.129 57.542 56.400 0.022 0.000 0.825 405 E CB -0.028 29.697 29.700 0.041 0.000 0.756 405 E HN 0.124 nan 8.360 nan 0.000 0.454 406 L N 0.661 121.872 121.223 -0.020 0.000 2.079 406 L HA -0.201 4.133 4.340 -0.010 0.000 0.210 406 L C 2.564 179.383 176.870 -0.084 0.000 1.081 406 L CA 1.395 56.213 54.840 -0.037 0.000 0.752 406 L CB -1.279 40.757 42.059 -0.038 0.000 0.896 406 L HN 0.355 nan 8.230 nan 0.000 0.433 407 L N -0.571 120.556 121.223 -0.160 0.000 2.093 407 L HA -0.141 4.193 4.340 -0.010 0.000 0.208 407 L C 2.280 179.099 176.870 -0.085 0.000 1.085 407 L CA 0.736 55.472 54.840 -0.174 0.000 0.755 407 L CB -0.469 41.416 42.059 -0.291 0.000 0.904 407 L HN 0.256 nan 8.230 nan 0.000 0.435 408 E N 0.360 120.529 120.200 -0.051 0.000 2.510 408 E HA -0.130 4.214 4.350 -0.010 0.000 0.202 408 E C 0.697 177.288 176.600 -0.014 0.000 1.072 408 E CA 0.600 56.987 56.400 -0.021 0.000 0.883 408 E CB -0.163 29.535 29.700 -0.003 0.000 0.818 408 E HN 0.568 nan 8.360 nan 0.000 0.548 409 N N -0.967 117.720 118.700 -0.021 0.000 2.118 409 N HA 0.076 4.810 4.740 -0.010 0.000 0.226 409 N C 0.617 176.120 175.510 -0.012 0.000 1.305 409 N CA 0.645 53.690 53.050 -0.008 0.000 0.890 409 N CB 1.945 40.434 38.487 0.003 0.000 1.118 409 N HN 0.175 nan 8.380 nan 0.000 0.511 410 G N 1.639 110.422 108.800 -0.028 0.000 2.141 410 G HA2 -0.193 3.760 3.960 -0.010 0.000 0.195 410 G HA3 -0.193 3.760 3.960 -0.010 0.000 0.195 410 G C -0.261 174.623 174.900 -0.027 0.000 1.012 410 G CA -0.398 44.686 45.100 -0.027 0.000 0.696 410 G HN 0.237 nan 8.290 nan 0.000 0.508 411 I N 2.411 122.956 120.570 -0.042 0.000 2.354 411 I HA 0.294 4.458 4.170 -0.010 0.000 0.286 411 I C 0.779 176.856 176.117 -0.067 0.000 1.007 411 I CA -0.684 60.597 61.300 -0.030 0.000 1.167 411 I CB 1.678 39.675 38.000 -0.004 0.000 1.320 411 I HN 0.274 nan 8.210 nan 0.000 0.458 412 S N 5.983 121.656 115.700 -0.045 0.000 2.465 412 S HA 0.298 4.761 4.470 -0.010 0.000 0.307 412 S C -0.042 174.544 174.600 -0.024 0.000 1.187 412 S CA -0.766 57.403 58.200 -0.051 0.000 1.141 412 S CB 0.039 63.227 63.200 -0.020 0.000 1.108 412 S HN 0.312 nan 8.310 nan 0.000 0.525 413 V N 3.967 123.832 119.914 -0.083 0.000 2.863 413 V HA 0.433 4.547 4.120 -0.010 0.000 0.307 413 V C 0.017 176.207 176.094 0.161 0.000 1.061 413 V CA -0.935 61.380 62.300 0.026 0.000 1.024 413 V CB 1.417 33.219 31.823 -0.034 0.000 1.049 413 V HN 1.006 nan 8.190 nan 0.000 0.471 414 W N 6.443 127.745 121.300 0.003 0.000 2.413 414 W HA 0.405 5.058 4.660 -0.011 0.000 0.308 414 W C -2.898 173.561 176.519 -0.100 0.000 0.997 414 W CA -2.582 54.721 57.345 -0.070 0.000 1.447 414 W CB 1.769 31.095 29.460 -0.223 0.000 1.263 414 W HN 0.409 nan 8.180 nan 0.000 0.416 415 P HA 0.120 nan 4.420 nan 0.000 0.273 415 P C 0.675 177.311 177.300 -1.106 0.000 1.319 415 P CA 0.431 62.928 63.100 -1.004 0.000 0.885 415 P CB 0.786 31.686 31.700 -1.332 0.000 1.015 416 G N 3.071 111.551 108.800 -0.532 0.000 3.020 416 G HA2 -0.096 3.858 3.960 -0.010 0.000 0.217 416 G HA3 -0.096 3.858 3.960 -0.010 0.000 0.217 416 G C 0.616 175.489 174.900 -0.045 0.000 1.144 416 G CA -0.154 44.896 45.100 -0.083 0.000 0.760 416 G HN 0.494 nan 8.290 nan 0.000 0.548 417 Y N -0.074 120.240 120.300 0.022 0.000 2.497 417 Y HA 0.514 5.057 4.550 -0.011 0.000 0.345 417 Y C 0.691 176.569 175.900 -0.037 0.000 1.204 417 Y CA -1.223 56.885 58.100 0.014 0.000 1.265 417 Y CB -0.600 37.866 38.460 0.011 0.000 1.121 417 Y HN 0.060 nan 8.280 nan 0.000 0.493 418 L N -0.520 120.701 121.223 -0.003 0.000 3.439 418 L HA 0.290 4.624 4.340 -0.010 0.000 0.313 418 L C 1.158 178.015 176.870 -0.022 0.000 1.292 418 L CA 0.005 54.841 54.840 -0.007 0.000 1.020 418 L CB 0.521 42.500 42.059 -0.133 0.000 1.424 418 L HN 0.281 nan 8.230 nan 0.000 0.612 419 E N 0.010 120.221 120.200 0.017 0.000 3.286 419 E HA 0.169 4.513 4.350 -0.010 0.000 0.370 419 E C 0.719 177.339 176.600 0.034 0.000 0.516 419 E CA 0.818 57.236 56.400 0.030 0.000 1.885 419 E CB 0.812 30.554 29.700 0.070 0.000 2.150 419 E HN 0.062 nan 8.360 nan 0.000 0.509 420 T N -1.464 113.115 114.554 0.042 0.000 2.544 420 T HA 0.213 4.557 4.350 -0.010 0.000 0.192 420 T C -0.468 174.251 174.700 0.031 0.000 0.796 420 T CA 0.091 62.210 62.100 0.032 0.000 1.371 420 T CB -0.641 68.241 68.868 0.024 0.000 2.042 420 T HN 0.406 nan 8.240 nan 0.000 0.424 421 M N 2.047 121.660 119.600 0.022 0.000 2.224 421 M HA 0.162 4.636 4.480 -0.010 0.000 0.297 421 M C 1.402 177.709 176.300 0.012 0.000 1.047 421 M CA 0.529 55.837 55.300 0.014 0.000 1.125 421 M CB -0.054 32.550 32.600 0.007 0.000 1.413 421 M HN 0.676 nan 8.290 nan 0.000 0.431 422 Q N 0.942 120.743 119.800 0.001 0.000 2.515 422 Q HA -0.070 4.264 4.340 -0.010 0.000 0.215 422 Q C 0.557 176.535 176.000 -0.037 0.000 0.983 422 Q CA 1.043 56.838 55.803 -0.013 0.000 0.905 422 Q CB -0.684 28.041 28.738 -0.022 0.000 0.961 422 Q HN 1.094 nan 8.270 nan 0.000 0.503 423 S N -1.559 114.126 115.700 -0.027 0.000 3.477 423 S HA -0.365 4.099 4.470 -0.010 0.000 0.357 423 S C 0.471 175.027 174.600 -0.073 0.000 1.083 423 S CA 0.702 58.880 58.200 -0.037 0.000 1.042 423 S CB -2.454 60.729 63.200 -0.028 0.000 0.911 423 S HN 0.991 nan 8.310 nan 0.000 0.490 424 S N -0.433 115.223 115.700 -0.074 0.000 4.080 424 S HA -0.169 4.295 4.470 -0.010 0.000 0.627 424 S C 0.279 174.778 174.600 -0.169 0.000 1.977 424 S CA 1.563 59.704 58.200 -0.097 0.000 4.141 424 S CB -1.493 61.654 63.200 -0.088 0.000 0.213 424 S HN 1.904 nan 8.310 nan 0.000 0.596 425 L N -0.341 120.736 121.223 -0.243 0.000 3.003 425 L HA 0.423 4.757 4.340 -0.010 0.000 0.335 425 L C 1.249 177.824 176.870 -0.492 0.000 1.038 425 L CA 1.455 56.006 54.840 -0.481 0.000 1.555 425 L CB -0.946 40.865 42.059 -0.414 0.000 2.586 425 L HN 0.576 nan 8.230 nan 0.000 0.563 426 E N -0.154 119.918 120.200 -0.214 0.000 2.170 426 E HA -0.011 4.333 4.350 -0.010 0.000 0.191 426 E C 1.447 178.006 176.600 -0.069 0.000 0.981 426 E CA 1.095 57.450 56.400 -0.075 0.000 0.830 426 E CB -0.011 29.674 29.700 -0.025 0.000 0.775 426 E HN 0.530 nan 8.360 nan 0.000 0.470 427 Q N -0.255 119.483 119.800 -0.104 0.000 2.444 427 Q HA 0.057 4.391 4.340 -0.010 0.000 0.206 427 Q C 1.173 177.088 176.000 -0.141 0.000 0.948 427 Q CA 0.340 56.092 55.803 -0.085 0.000 0.946 427 Q CB 0.335 29.034 28.738 -0.066 0.000 1.027 427 Q HN 0.149 nan 8.270 nan 0.000 0.513 428 L N -2.059 119.023 121.223 -0.234 0.000 2.672 428 L HA 0.152 4.486 4.340 -0.010 0.000 0.236 428 L C 1.113 177.723 176.870 -0.432 0.000 1.092 428 L CA 0.800 55.404 54.840 -0.393 0.000 0.887 428 L CB 0.226 42.047 42.059 -0.397 0.000 1.168 428 L HN 0.124 nan 8.230 nan 0.000 0.502 429 Y N -1.882 118.243 120.300 -0.293 0.000 2.301 429 Y HA -0.056 4.488 4.550 -0.010 0.000 0.295 429 Y C 2.682 178.514 175.900 -0.112 0.000 1.126 429 Y CA 0.586 58.567 58.100 -0.198 0.000 1.154 429 Y CB 0.155 38.566 38.460 -0.081 0.000 1.075 429 Y HN 0.174 nan 8.280 nan 0.000 0.534 430 S N 0.723 116.479 115.700 0.094 0.000 2.383 430 S HA -0.244 4.220 4.470 -0.010 0.000 0.229 430 S C 1.996 176.627 174.600 0.051 0.000 1.030 430 S CA 1.770 60.011 58.200 0.067 0.000 1.002 430 S CB -0.298 62.933 63.200 0.051 0.000 0.829 430 S HN 0.386 nan 8.310 nan 0.000 0.467 431 K N -0.448 119.952 120.400 0.000 0.000 1.978 431 K HA -0.167 4.147 4.320 -0.010 0.000 0.214 431 K C 1.777 178.455 176.600 0.130 0.000 1.049 431 K CA 1.930 58.229 56.287 0.021 0.000 0.939 431 K CB -0.551 31.918 32.500 -0.051 0.000 0.721 431 K HN 0.399 nan 8.250 nan 0.000 0.441 432 Y N 2.090 122.368 120.300 -0.036 0.000 2.384 432 Y HA -0.185 4.359 4.550 -0.010 0.000 0.289 432 Y C 2.010 177.880 175.900 -0.049 0.000 1.152 432 Y CA 0.770 58.815 58.100 -0.091 0.000 1.258 432 Y CB -0.744 37.679 38.460 -0.061 0.000 0.979 432 Y HN 0.299 nan 8.280 nan 0.000 0.549 433 D N 0.042 120.529 120.400 0.145 0.000 2.144 433 D HA -0.139 4.495 4.640 -0.010 0.000 0.200 433 D C 1.850 178.208 176.300 0.095 0.000 0.978 433 D CA 1.087 55.142 54.000 0.092 0.000 0.833 433 D CB 0.069 40.917 40.800 0.081 0.000 0.961 433 D HN 0.509 nan 8.370 nan 0.000 0.470 434 E N 0.172 120.433 120.200 0.101 0.000 2.028 434 E HA -0.036 4.308 4.350 -0.010 0.000 0.190 434 E C 2.058 178.757 176.600 0.166 0.000 0.984 434 E CA 0.502 56.962 56.400 0.101 0.000 0.800 434 E CB -0.052 29.696 29.700 0.080 0.000 0.758 434 E HN 0.209 nan 8.360 nan 0.000 0.448 435 M N 0.562 120.227 119.600 0.108 0.000 2.706 435 M HA -0.073 4.401 4.480 -0.010 0.000 0.253 435 M C 0.933 177.320 176.300 0.145 0.000 1.063 435 M CA 0.430 55.761 55.300 0.051 0.000 1.067 435 M CB -0.076 32.380 32.600 -0.241 0.000 1.423 435 M HN -0.030 nan 8.290 nan 0.000 0.530 436 S N 0.679 116.462 115.700 0.137 0.000 3.641 436 S HA -0.145 4.318 4.470 -0.010 0.000 0.346 436 S C 0.314 174.925 174.600 0.018 0.000 1.074 436 S CA -0.011 58.244 58.200 0.092 0.000 1.026 436 S CB -1.465 61.820 63.200 0.142 0.000 0.908 436 S HN 0.475 nan 8.310 nan 0.000 0.479 437 I N 0.291 120.840 120.570 -0.035 0.000 3.393 437 I HA 0.017 4.181 4.170 -0.010 0.000 0.221 437 I C 1.884 177.920 176.117 -0.134 0.000 1.310 437 I CA 0.179 61.422 61.300 -0.095 0.000 0.936 437 I CB 0.048 37.961 38.000 -0.145 0.000 1.610 437 I HN 0.302 nan 8.210 nan 0.000 0.896 438 L N -0.435 120.658 121.223 -0.215 0.000 2.588 438 L HA 0.260 4.594 4.340 -0.010 0.000 0.194 438 L C -0.324 176.063 176.870 -0.804 0.000 1.070 438 L CA 0.435 54.965 54.840 -0.515 0.000 0.852 438 L CB 0.335 42.058 42.059 -0.560 0.000 1.199 438 L HN 0.313 nan 8.230 nan 0.000 0.486 439 F N -0.814 119.117 119.950 -0.031 0.000 2.620 439 F HA 0.423 4.944 4.527 -0.011 0.000 0.320 439 F C -0.215 175.587 175.800 0.002 0.000 1.069 439 F CA -0.920 57.055 58.000 -0.041 0.000 0.953 439 F CB 1.828 40.811 39.000 -0.029 0.000 1.322 439 F HN -0.389 nan 8.300 nan 0.000 0.479 440 T N 1.657 116.332 114.554 0.203 0.000 3.209 440 T HA 0.400 4.744 4.350 -0.010 0.000 0.366 440 T C -0.725 174.054 174.700 0.132 0.000 1.293 440 T CA -0.569 61.645 62.100 0.190 0.000 1.417 440 T CB 0.164 69.136 68.868 0.174 0.000 1.013 440 T HN 0.568 nan 8.240 nan 0.000 0.572 441 V N 1.858 121.848 119.914 0.126 0.000 2.715 441 V HA 0.667 4.781 4.120 -0.010 0.000 0.299 441 V C -0.117 175.997 176.094 0.033 0.000 1.054 441 V CA -0.546 61.773 62.300 0.032 0.000 1.077 441 V CB 1.173 33.031 31.823 0.058 0.000 0.972 441 V HN 0.756 nan 8.190 nan 0.000 0.484 442 L N 5.156 126.291 121.223 -0.147 0.000 2.409 442 L HA 0.684 5.018 4.340 -0.010 0.000 0.272 442 L C -0.842 176.019 176.870 -0.016 0.000 0.980 442 L CA -0.588 54.195 54.840 -0.095 0.000 0.826 442 L CB 2.026 43.964 42.059 -0.203 0.000 1.268 442 L HN 0.677 nan 8.230 nan 0.000 0.407 443 V N 3.507 123.477 119.914 0.093 0.000 2.427 443 V HA 0.636 4.750 4.120 -0.010 0.000 0.286 443 V C 0.378 176.550 176.094 0.129 0.000 1.034 443 V CA -0.150 62.220 62.300 0.116 0.000 0.893 443 V CB 1.697 33.560 31.823 0.068 0.000 0.982 443 V HN 0.938 nan 8.190 nan 0.000 0.452 444 T N 0.172 114.809 114.554 0.138 0.000 2.693 444 T HA 0.396 4.740 4.350 -0.010 0.000 0.278 444 T C 0.843 175.577 174.700 0.056 0.000 0.994 444 T CA -0.326 61.834 62.100 0.099 0.000 1.033 444 T CB 1.836 70.770 68.868 0.109 0.000 1.342 444 T HN 0.575 nan 8.240 nan 0.000 0.538 445 E N -0.010 120.211 120.200 0.036 0.000 2.072 445 E HA -0.157 4.187 4.350 -0.010 0.000 0.191 445 E C 1.737 178.347 176.600 0.017 0.000 0.985 445 E CA 1.404 57.816 56.400 0.020 0.000 0.801 445 E CB -0.336 29.371 29.700 0.013 0.000 0.750 445 E HN 0.716 nan 8.360 nan 0.000 0.452 446 T N -0.567 113.994 114.554 0.011 0.000 3.320 446 T HA -0.037 4.307 4.350 -0.010 0.000 0.262 446 T C 0.976 175.683 174.700 0.012 0.000 1.187 446 T CA 1.393 63.492 62.100 -0.001 0.000 1.038 446 T CB -0.257 68.594 68.868 -0.028 0.000 0.939 446 T HN 0.171 nan 8.240 nan 0.000 0.550 447 T N 0.263 114.835 114.554 0.030 0.000 3.038 447 T HA 0.298 4.642 4.350 -0.010 0.000 0.244 447 T C 1.750 176.468 174.700 0.029 0.000 1.016 447 T CA 0.035 62.160 62.100 0.042 0.000 1.098 447 T CB 0.052 68.957 68.868 0.063 0.000 0.954 447 T HN 0.268 nan 8.240 nan 0.000 0.469 448 L N 1.629 122.865 121.223 0.021 0.000 2.109 448 L HA 0.041 4.375 4.340 -0.010 0.000 0.207 448 L C 1.994 178.870 176.870 0.010 0.000 1.086 448 L CA 1.092 55.940 54.840 0.013 0.000 0.760 448 L CB -0.520 41.544 42.059 0.009 0.000 0.910 448 L HN 0.427 nan 8.230 nan 0.000 0.437 449 E N 0.851 121.056 120.200 0.008 0.000 2.528 449 E HA -0.006 4.338 4.350 -0.010 0.000 0.237 449 E C 0.029 176.632 176.600 0.005 0.000 1.408 449 E CA 0.146 56.549 56.400 0.004 0.000 1.571 449 E CB -0.274 29.427 29.700 0.002 0.000 1.395 449 E HN 0.608 nan 8.360 nan 0.000 0.438 450 N N -0.105 118.600 118.700 0.009 0.000 2.612 450 N HA -0.033 4.701 4.740 -0.010 0.000 0.351 450 N C 0.688 176.207 175.510 0.015 0.000 0.596 450 N CA 0.228 53.283 53.050 0.010 0.000 1.651 450 N CB -0.159 38.336 38.487 0.012 0.000 1.528 450 N HN 0.323 nan 8.380 nan 0.000 1.850 451 G N 0.735 109.552 108.800 0.028 0.000 2.500 451 G HA2 0.278 4.232 3.960 -0.010 0.000 0.227 451 G HA3 0.278 4.232 3.960 -0.010 0.000 0.227 451 G C -1.519 173.420 174.900 0.065 0.000 1.157 451 G CA -0.248 44.875 45.100 0.038 0.000 0.945 451 G HN 0.317 nan 8.290 nan 0.000 0.518 452 L N 0.460 121.722 121.223 0.065 0.000 2.409 452 L HA 0.798 5.132 4.340 -0.010 0.000 0.262 452 L C 0.243 177.161 176.870 0.081 0.000 0.992 452 L CA -1.074 53.813 54.840 0.078 0.000 0.817 452 L CB 1.489 43.599 42.059 0.085 0.000 1.350 452 L HN 0.325 nan 8.230 nan 0.000 0.411 453 I N -0.851 119.771 120.570 0.087 0.000 3.516 453 I HA 0.689 4.853 4.170 -0.010 0.000 0.297 453 I C -0.628 175.629 176.117 0.234 0.000 1.139 453 I CA -0.548 60.863 61.300 0.186 0.000 1.020 453 I CB 1.905 39.962 38.000 0.096 0.000 1.341 453 I HN 0.594 nan 8.210 nan 0.000 0.490 454 H N 1.963 121.024 119.070 -0.015 0.000 3.177 454 H HA 0.471 5.020 4.556 -0.010 0.000 0.314 454 H C -1.329 173.991 175.328 -0.012 0.000 1.059 454 H CA -1.221 54.807 56.048 -0.033 0.000 1.515 454 H CB 0.279 30.041 29.762 0.000 0.000 1.672 454 H HN 0.889 nan 8.280 nan 0.000 0.514 455 L N 0.751 121.921 121.223 -0.089 0.000 2.305 455 L HA 0.656 4.990 4.340 -0.010 0.000 0.281 455 L C 0.354 177.185 176.870 -0.065 0.000 1.085 455 L CA -0.869 53.911 54.840 -0.099 0.000 0.813 455 L CB 1.498 43.452 42.059 -0.175 0.000 1.157 455 L HN 0.446 nan 8.230 nan 0.000 0.436 456 R N 2.452 122.931 120.500 -0.035 0.000 2.607 456 R HA 0.577 4.911 4.340 -0.010 0.000 0.261 456 R C -0.434 175.917 176.300 0.084 0.000 1.051 456 R CA -0.484 55.578 56.100 -0.063 0.000 1.110 456 R CB 1.805 31.921 30.300 -0.307 0.000 1.158 456 R HN 0.880 nan 8.270 nan 0.000 0.543 457 S N -0.554 115.184 115.700 0.064 0.000 2.704 457 S HA 0.306 4.770 4.470 -0.010 0.000 0.305 457 S C 0.551 175.131 174.600 -0.033 0.000 1.107 457 S CA -0.791 57.494 58.200 0.143 0.000 0.993 457 S CB 1.678 64.981 63.200 0.171 0.000 1.110 457 S HN 0.731 nan 8.310 nan 0.000 0.534 458 R N 0.321 120.760 120.500 -0.102 0.000 2.175 458 R HA 0.098 4.432 4.340 -0.010 0.000 0.202 458 R C 0.364 176.640 176.300 -0.040 0.000 1.018 458 R CA 0.860 56.906 56.100 -0.090 0.000 1.029 458 R CB -0.142 30.079 30.300 -0.132 0.000 0.959 458 R HN 0.667 nan 8.270 nan 0.000 0.480 459 D N -0.227 120.159 120.400 -0.024 0.000 2.634 459 D HA -0.079 4.554 4.640 -0.010 0.000 0.262 459 D C 1.606 177.922 176.300 0.028 0.000 1.354 459 D CA 1.707 55.714 54.000 0.011 0.000 1.028 459 D CB -0.793 40.025 40.800 0.031 0.000 1.061 459 D HN 0.198 nan 8.370 nan 0.000 0.387 460 T N -0.567 114.020 114.554 0.054 0.000 3.026 460 T HA -0.202 4.141 4.350 -0.010 0.000 0.271 460 T C 1.404 176.126 174.700 0.035 0.000 1.149 460 T CA 1.809 63.941 62.100 0.053 0.000 1.088 460 T CB -0.937 67.977 68.868 0.077 0.000 0.857 460 T HN 0.226 nan 8.240 nan 0.000 0.551 461 T N 0.572 115.140 114.554 0.023 0.000 4.526 461 T HA -0.271 4.073 4.350 -0.010 0.000 0.332 461 T C 0.167 174.870 174.700 0.004 0.000 0.846 461 T CA 1.082 63.183 62.100 0.001 0.000 1.955 461 T CB -1.980 66.890 68.868 0.004 0.000 2.056 461 T HN 0.715 nan 8.240 nan 0.000 0.866 462 M N 0.294 119.905 119.600 0.017 0.000 2.226 462 M HA 0.243 4.716 4.480 -0.010 0.000 0.324 462 M C 1.046 177.350 176.300 0.007 0.000 1.112 462 M CA 0.491 55.800 55.300 0.014 0.000 1.176 462 M CB 0.556 33.164 32.600 0.013 0.000 1.430 462 M HN 0.034 nan 8.290 nan 0.000 0.462 463 K N 1.631 122.044 120.400 0.022 0.000 3.147 463 K HA 0.233 4.547 4.320 -0.010 0.000 0.214 463 K C -0.510 176.114 176.600 0.041 0.000 1.221 463 K CA -0.164 56.152 56.287 0.048 0.000 1.117 463 K CB 0.251 32.810 32.500 0.098 0.000 1.278 463 K HN 0.613 nan 8.250 nan 0.000 0.479 464 E N 0.929 121.123 120.200 -0.010 0.000 2.504 464 E HA -0.067 4.277 4.350 -0.010 0.000 0.266 464 E C -0.054 176.527 176.600 -0.031 0.000 1.239 464 E CA 0.762 57.132 56.400 -0.050 0.000 1.064 464 E CB 0.401 30.023 29.700 -0.129 0.000 0.996 464 E HN 0.195 nan 8.360 nan 0.000 0.479 465 M N 1.561 121.111 119.600 -0.083 0.000 2.243 465 M HA 0.413 4.886 4.480 -0.010 0.000 0.324 465 M C -0.553 175.618 176.300 -0.216 0.000 1.031 465 M CA -0.176 55.077 55.300 -0.078 0.000 0.949 465 M CB 1.660 34.227 32.600 -0.056 0.000 1.615 465 M HN 0.387 nan 8.290 nan 0.000 0.430 466 M N 2.347 121.814 119.600 -0.221 0.000 2.518 466 M HA 0.448 4.921 4.480 -0.010 0.000 0.300 466 M C -1.068 175.053 176.300 -0.299 0.000 1.175 466 M CA -0.719 54.319 55.300 -0.436 0.000 0.890 466 M CB 2.039 34.391 32.600 -0.413 0.000 1.710 466 M HN 0.632 nan 8.290 nan 0.000 0.453 467 H N 5.217 124.241 119.070 -0.077 0.000 3.224 467 H HA 0.157 4.707 4.556 -0.011 0.000 0.265 467 H C 0.170 175.481 175.328 -0.028 0.000 1.461 467 H CA -0.107 55.916 56.048 -0.042 0.000 1.509 467 H CB -0.838 28.900 29.762 -0.040 0.000 1.686 467 H HN 0.697 nan 8.280 nan 0.000 0.514 468 I N 2.429 123.036 120.570 0.062 0.000 3.524 468 I HA -0.215 3.949 4.170 -0.010 0.000 0.330 468 I C -0.366 175.785 176.117 0.057 0.000 1.130 468 I CA 0.984 62.312 61.300 0.047 0.000 2.562 468 I CB -0.414 37.615 38.000 0.048 0.000 1.782 468 I HN 0.471 nan 8.210 nan 0.000 1.224 469 S N 3.382 119.119 115.700 0.062 0.000 2.210 469 S HA 0.015 4.479 4.470 -0.010 0.000 0.182 469 S C 0.839 175.479 174.600 0.067 0.000 0.786 469 S CA -0.423 57.812 58.200 0.059 0.000 1.744 469 S CB -0.009 63.224 63.200 0.054 0.000 1.206 469 S HN 0.662 nan 8.310 nan 0.000 0.528 470 K N 1.349 121.795 120.400 0.076 0.000 2.506 470 K HA 0.349 4.663 4.320 -0.010 0.000 0.204 470 K C 1.100 177.756 176.600 0.094 0.000 1.045 470 K CA 0.006 56.346 56.287 0.088 0.000 1.074 470 K CB 0.250 32.816 32.500 0.110 0.000 0.842 470 K HN 0.146 nan 8.250 nan 0.000 0.514 471 L N 1.193 122.464 121.223 0.080 0.000 2.162 471 L HA 0.078 4.412 4.340 -0.010 0.000 0.205 471 L C 1.836 178.813 176.870 0.178 0.000 1.086 471 L CA 1.758 56.668 54.840 0.118 0.000 0.778 471 L CB -0.494 41.601 42.059 0.060 0.000 0.928 471 L HN 0.108 nan 8.230 nan 0.000 0.446 472 K N -0.378 120.093 120.400 0.117 0.000 1.973 472 K HA -0.189 4.125 4.320 -0.010 0.000 0.212 472 K C 1.713 178.372 176.600 0.097 0.000 1.047 472 K CA 1.859 58.202 56.287 0.093 0.000 0.937 472 K CB -0.288 32.250 32.500 0.065 0.000 0.721 472 K HN 0.295 nan 8.250 nan 0.000 0.440 473 D N -0.115 120.346 120.400 0.101 0.000 2.265 473 D HA -0.165 4.468 4.640 -0.010 0.000 0.208 473 D C 1.642 178.017 176.300 0.126 0.000 0.977 473 D CA 0.827 54.884 54.000 0.094 0.000 0.871 473 D CB -0.034 40.820 40.800 0.089 0.000 0.925 473 D HN 0.237 nan 8.370 nan 0.000 0.485 474 F N 1.304 121.264 119.950 0.016 0.000 2.118 474 F HA -0.043 4.478 4.527 -0.010 0.000 0.293 474 F C 2.122 177.953 175.800 0.050 0.000 1.102 474 F CA 0.824 58.828 58.000 0.006 0.000 1.247 474 F CB -0.535 38.425 39.000 -0.066 0.000 1.017 474 F HN -0.187 nan 8.300 nan 0.000 0.475 475 L N 0.393 121.492 121.223 -0.207 0.000 2.012 475 L HA -0.242 4.092 4.340 -0.010 0.000 0.210 475 L C 2.529 179.350 176.870 -0.081 0.000 1.073 475 L CA 1.669 56.387 54.840 -0.203 0.000 0.748 475 L CB -0.848 41.232 42.059 0.035 0.000 0.891 475 L HN 0.204 nan 8.230 nan 0.000 0.431 476 I N -0.531 120.024 120.570 -0.025 0.000 2.315 476 I HA -0.295 3.869 4.170 -0.010 0.000 0.251 476 I C 2.550 178.656 176.117 -0.018 0.000 1.125 476 I CA 1.101 62.400 61.300 -0.002 0.000 1.392 476 I CB -0.334 37.676 38.000 0.016 0.000 1.065 476 I HN 0.261 nan 8.210 nan 0.000 0.424 477 K N 0.173 120.544 120.400 -0.048 0.000 2.020 477 K HA -0.116 4.198 4.320 -0.010 0.000 0.206 477 K C 2.077 178.634 176.600 -0.072 0.000 1.038 477 K CA 1.240 57.502 56.287 -0.043 0.000 0.947 477 K CB -1.032 31.461 32.500 -0.013 0.000 0.744 477 K HN 0.203 nan 8.250 nan 0.000 0.442 478 Y N 2.165 122.293 120.300 -0.286 0.000 2.096 478 Y HA -0.306 4.238 4.550 -0.009 0.000 0.278 478 Y C 2.124 177.968 175.900 -0.094 0.000 1.192 478 Y CA 1.822 59.781 58.100 -0.234 0.000 1.143 478 Y CB -0.338 37.862 38.460 -0.433 0.000 0.963 478 Y HN -0.009 nan 8.280 nan 0.000 0.505 479 I N -1.200 119.365 120.570 -0.010 0.000 2.110 479 I HA -0.334 3.830 4.170 -0.010 0.000 0.236 479 I C 2.717 178.798 176.117 -0.060 0.000 1.068 479 I CA 1.768 63.056 61.300 -0.021 0.000 1.333 479 I CB -0.803 37.233 38.000 0.059 0.000 1.054 479 I HN 0.177 nan 8.210 nan 0.000 0.402 480 S N -0.249 115.431 115.700 -0.033 0.000 2.465 480 S HA -0.195 4.269 4.470 -0.010 0.000 0.241 480 S C 2.120 176.691 174.600 -0.048 0.000 1.000 480 S CA 1.749 59.936 58.200 -0.021 0.000 0.964 480 S CB -0.295 62.902 63.200 -0.005 0.000 0.763 480 S HN 0.442 nan 8.310 nan 0.000 0.512 481 S N 0.842 116.479 115.700 -0.105 0.000 2.336 481 S HA 0.117 4.581 4.470 -0.010 0.000 0.216 481 S C 2.126 176.632 174.600 -0.157 0.000 1.032 481 S CA 1.064 59.186 58.200 -0.131 0.000 0.973 481 S CB -0.792 62.305 63.200 -0.172 0.000 0.888 481 S HN 0.677 nan 8.310 nan 0.000 0.455 482 A N 1.458 124.120 122.820 -0.265 0.000 2.148 482 A HA -0.195 4.119 4.320 -0.010 0.000 0.222 482 A C 1.979 179.575 177.584 0.019 0.000 1.161 482 A CA 2.046 53.943 52.037 -0.233 0.000 0.662 482 A CB -0.637 18.149 19.000 -0.357 0.000 0.799 482 A HN 0.675 nan 8.150 nan 0.000 0.466 483 K N -0.557 119.851 120.400 0.013 0.000 1.991 483 K HA -0.132 4.182 4.320 -0.010 0.000 0.208 483 K C 1.860 178.436 176.600 -0.040 0.000 1.038 483 K CA 1.274 57.572 56.287 0.017 0.000 0.943 483 K CB -0.315 32.197 32.500 0.020 0.000 0.736 483 K HN 0.360 nan 8.250 nan 0.000 0.440 484 N N 0.838 119.515 118.700 -0.038 0.000 2.021 484 N HA -0.153 4.580 4.740 -0.010 0.000 0.198 484 N C 0.623 176.092 175.510 -0.067 0.000 1.041 484 N CA 1.162 54.185 53.050 -0.044 0.000 0.862 484 N CB -0.507 37.958 38.487 -0.037 0.000 1.048 484 N HN -0.018 nan 8.380 nan 0.000 0.427 485 V N 0.000 119.869 119.914 -0.076 0.000 2.409 485 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 485 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 485 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 485 V HN 0.000 nan 8.190 nan 0.000 0.556