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 1kmn_1_B DATA FIRST_RESID 3 DATA SEQUENCE KNIQAIRGMN DYLPGETAIW QRIEGTLKNV LGSYGYSEIR LPIVEQTPLF DATA SEQUENCE KRAIGEVTDV VEKEMYTFED RNGDSLTLRP EGTAGCVRAG IEHGLLYNQE DATA SEQUENCE QRLWYIGPMF RHERPQKGRY RQFHQLGCEV FGLQGPDIDA ELIMLTARWW DATA SEQUENCE RALGISEHVT LELNSIGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXYLDEE SREHFAGLCK LLESAGIAYT DATA SEQUENCE VNQRLVRGLD YYNRTVFEWV TNSLGSQGTV CAGGRYDGLV EQLGGRATPA DATA SEQUENCE VGFAMGLERL VLLVQAVNPE FKADPVVDIY LVASGADTQS AAMALAERLR DATA SEQUENCE DELPGVKLMT NHGGGNFKKQ FARADKWGAR VAVVLGESEV ANGTAVVKDL DATA SEQUENCE RSGEQTAVAQ DSVAAHLRTL LG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 N N 0.229 118.928 118.700 -0.002 0.000 2.238 4 N HA 0.229 nan 4.740 nan 0.000 0.302 4 N C -1.357 174.151 175.510 -0.003 0.000 1.072 4 N CA -0.259 52.790 53.050 -0.003 0.000 0.792 4 N CB 1.711 40.196 38.487 -0.002 0.000 1.425 4 N HN 0.017 8.397 8.380 -0.001 0.000 0.478 5 I N 1.232 121.799 120.570 -0.005 0.000 2.498 5 I HA 0.148 nan 4.170 nan 0.000 0.301 5 I C -0.027 176.085 176.117 -0.007 0.000 0.984 5 I CA -0.241 61.056 61.300 -0.005 0.000 1.204 5 I CB 0.880 38.876 38.000 -0.007 0.000 1.362 5 I HN 0.163 8.370 8.210 -0.005 0.000 0.471 6 Q N 4.046 123.842 119.800 -0.006 0.000 2.385 6 Q HA 0.166 nan 4.340 nan 0.000 0.262 6 Q C -1.180 174.813 176.000 -0.012 0.000 1.050 6 Q CA -1.094 54.704 55.803 -0.008 0.000 0.903 6 Q CB 1.791 30.527 28.738 -0.003 0.000 1.325 6 Q HN 0.164 8.432 8.270 -0.003 0.000 0.485 7 A N -0.093 122.717 122.820 -0.017 0.000 2.331 7 A HA 0.119 nan 4.320 nan 0.000 0.283 7 A C 0.219 177.799 177.584 -0.007 0.000 1.142 7 A CA -0.462 51.561 52.037 -0.023 0.000 0.812 7 A CB 0.520 19.492 19.000 -0.047 0.000 1.074 7 A HN 0.153 8.292 8.150 -0.018 0.000 0.497 8 I N 3.409 123.979 120.570 0.000 0.000 2.978 8 I HA -0.171 nan 4.170 nan 0.000 0.293 8 I C -0.495 175.640 176.117 0.030 0.000 1.218 8 I CA -0.253 61.061 61.300 0.023 0.000 1.393 8 I CB -0.022 37.998 38.000 0.034 0.000 1.394 8 I HN 0.333 8.539 8.210 -0.007 0.000 0.541 9 R N 8.289 128.810 120.500 0.036 0.000 2.505 9 R HA -0.305 nan 4.340 nan 0.000 0.274 9 R C 0.422 176.755 176.300 0.055 0.000 0.955 9 R CA 1.250 57.374 56.100 0.039 0.000 1.109 9 R CB -0.317 30.004 30.300 0.035 0.000 0.890 9 R HN 0.250 8.541 8.270 0.035 0.000 0.415 10 G N 1.555 110.401 108.800 0.078 0.000 2.179 10 G HA2 -0.425 nan 3.960 nan 0.000 0.260 10 G HA3 -0.425 nan 3.960 nan 0.000 0.260 10 G C -1.250 173.731 174.900 0.134 0.000 0.977 10 G CA 0.250 45.429 45.100 0.133 0.000 0.641 10 G HN 0.559 8.896 8.290 0.077 0.000 0.533 11 M N 0.712 120.341 119.600 0.048 0.000 2.007 11 M HA 0.172 nan 4.480 nan 0.000 0.285 11 M C -2.124 174.120 176.300 -0.093 0.000 0.893 11 M CA -0.524 54.757 55.300 -0.031 0.000 0.925 11 M CB 1.281 33.865 32.600 -0.027 0.000 1.568 11 M HN -0.270 7.972 8.290 0.039 0.072 0.414 12 N N 3.674 122.263 118.700 -0.186 0.000 2.466 12 N HA 0.154 nan 4.740 nan 0.000 0.294 12 N C -1.264 173.894 175.510 -0.588 0.000 1.129 12 N CA -0.957 51.901 53.050 -0.321 0.000 0.931 12 N CB 1.191 39.484 38.487 -0.324 0.000 1.193 12 N HN 0.089 8.355 8.380 -0.189 0.000 0.500 13 D N -0.234 119.846 120.400 -0.534 0.000 2.387 13 D HA -0.040 nan 4.640 nan 0.000 0.251 13 D C -0.360 175.427 176.300 -0.855 0.000 1.141 13 D CA -0.033 53.623 54.000 -0.574 0.000 0.987 13 D CB 1.316 41.956 40.800 -0.267 0.000 1.116 13 D HN 0.076 8.227 8.370 -0.366 0.000 0.491 14 Y N -0.403 119.792 120.300 -0.174 0.000 2.426 14 Y HA 0.114 nan 4.550 nan 0.000 0.325 14 Y C -0.967 174.863 175.900 -0.117 0.000 0.989 14 Y CA -0.669 57.305 58.100 -0.210 0.000 1.284 14 Y CB 0.726 38.912 38.460 -0.457 0.000 1.104 14 Y HN 0.093 8.216 8.280 -0.261 0.000 0.481 15 L N 3.745 124.994 121.223 0.043 0.000 2.479 15 L HA 0.092 nan 4.340 nan 0.000 0.270 15 L C 0.269 177.185 176.870 0.077 0.000 1.236 15 L CA -1.699 53.168 54.840 0.045 0.000 0.823 15 L CB -1.369 40.715 42.059 0.041 0.000 1.098 15 L HN 0.365 8.618 8.230 0.040 0.000 0.500 16 P HA -0.314 nan 4.420 nan 0.000 0.218 16 P C 1.549 178.917 177.300 0.114 0.000 1.165 16 P CA 3.051 66.211 63.100 0.100 0.000 0.922 16 P CB -0.067 31.706 31.700 0.122 0.000 0.794 17 G N -4.239 104.628 108.800 0.111 0.000 2.599 17 G HA2 -0.304 nan 3.960 nan 0.000 0.219 17 G HA3 -0.304 nan 3.960 nan 0.000 0.219 17 G C 1.890 176.873 174.900 0.138 0.000 1.193 17 G CA 2.043 47.212 45.100 0.114 0.000 0.778 17 G HN 0.236 8.586 8.290 0.100 0.000 0.589 18 E N -0.112 120.185 120.200 0.162 0.000 2.274 18 E HA -0.115 nan 4.350 nan 0.000 0.194 18 E C 2.492 179.273 176.600 0.302 0.000 0.996 18 E CA 2.293 58.839 56.400 0.243 0.000 0.840 18 E CB -0.171 29.712 29.700 0.304 0.000 0.772 18 E HN -0.311 8.136 8.360 0.145 0.000 0.491 19 T N -1.955 112.709 114.554 0.183 0.000 2.746 19 T HA -0.214 nan 4.350 nan 0.000 0.267 19 T C 1.437 176.246 174.700 0.182 0.000 1.039 19 T CA 3.705 65.893 62.100 0.147 0.000 1.142 19 T CB -0.748 68.163 68.868 0.071 0.000 0.866 19 T HN -0.400 7.800 8.240 0.147 0.128 0.444 20 A N 1.745 124.656 122.820 0.152 0.000 1.903 20 A HA -0.366 nan 4.320 nan 0.000 0.219 20 A C 1.754 179.428 177.584 0.151 0.000 1.191 20 A CA 3.169 55.288 52.037 0.136 0.000 0.638 20 A CB -0.858 18.218 19.000 0.128 0.000 0.823 20 A HN -0.553 7.683 8.150 0.143 0.000 0.451 21 I N -3.416 117.246 120.570 0.154 0.000 2.286 21 I HA -0.356 nan 4.170 nan 0.000 0.245 21 I C 1.489 177.604 176.117 -0.004 0.000 1.104 21 I CA 2.813 64.172 61.300 0.100 0.000 1.397 21 I CB -0.551 37.462 38.000 0.023 0.000 1.072 21 I HN -0.777 7.529 8.210 0.165 0.003 0.417 22 W N -0.603 120.640 121.300 -0.096 0.000 2.335 22 W HA -0.489 nan 4.660 nan 0.000 0.311 22 W C 2.218 178.668 176.519 -0.114 0.000 1.213 22 W CA 4.878 62.123 57.345 -0.165 0.000 1.274 22 W CB -0.362 28.955 29.460 -0.237 0.000 1.148 22 W HN -0.135 8.158 8.180 0.313 0.075 0.498 23 Q N -2.424 117.478 119.800 0.170 0.000 2.124 23 Q HA -0.436 nan 4.340 nan 0.000 0.202 23 Q C 2.479 178.520 176.000 0.070 0.000 0.977 23 Q CA 3.034 58.898 55.803 0.102 0.000 0.850 23 Q CB -0.776 28.018 28.738 0.093 0.000 0.901 23 Q HN 0.722 9.005 8.270 0.204 0.109 0.429 24 R N 0.138 120.698 120.500 0.101 0.000 2.081 24 R HA -0.238 nan 4.340 nan 0.000 0.235 24 R C 2.675 179.045 176.300 0.116 0.000 1.131 24 R CA 2.470 58.661 56.100 0.151 0.000 0.960 24 R CB -0.688 29.803 30.300 0.320 0.000 0.856 24 R HN -0.520 7.739 8.270 0.118 0.082 0.436 25 I N -0.470 120.093 120.570 -0.011 0.000 2.179 25 I HA -0.558 nan 4.170 nan 0.000 0.242 25 I C 1.803 177.824 176.117 -0.161 0.000 1.088 25 I CA 3.894 65.100 61.300 -0.157 0.000 1.357 25 I CB -0.618 37.141 38.000 -0.401 0.000 1.051 25 I HN -0.021 8.159 8.210 -0.051 0.000 0.409 26 E N -0.107 120.018 120.200 -0.125 0.000 2.021 26 E HA -0.439 nan 4.350 nan 0.000 0.200 26 E C 2.778 179.309 176.600 -0.114 0.000 1.015 26 E CA 3.470 59.803 56.400 -0.112 0.000 0.824 26 E CB -0.284 29.409 29.700 -0.011 0.000 0.762 26 E HN 0.111 8.416 8.360 -0.092 0.000 0.454 27 G N -1.839 106.934 108.800 -0.046 0.000 2.505 27 G HA2 -0.453 nan 3.960 nan 0.000 0.220 27 G HA3 -0.453 nan 3.960 nan 0.000 0.220 27 G C 1.225 176.093 174.900 -0.053 0.000 1.145 27 G CA 2.526 47.605 45.100 -0.034 0.000 0.761 27 G HN -0.010 8.272 8.290 -0.014 0.000 0.571 28 T N 5.682 120.209 114.554 -0.044 0.000 2.622 28 T HA -0.369 nan 4.350 nan 0.000 0.266 28 T C 2.291 176.950 174.700 -0.068 0.000 1.047 28 T CA 5.145 67.227 62.100 -0.030 0.000 1.159 28 T CB -0.547 68.322 68.868 0.002 0.000 0.863 28 T HN -0.689 7.533 8.240 -0.029 0.000 0.422 29 L N -0.136 120.963 121.223 -0.207 0.000 2.013 29 L HA -0.521 nan 4.340 nan 0.000 0.212 29 L C 2.146 178.904 176.870 -0.186 0.000 1.073 29 L CA 3.258 57.859 54.840 -0.399 0.000 0.753 29 L CB -0.682 40.912 42.059 -0.776 0.000 0.890 29 L HN -0.332 7.763 8.230 -0.224 0.000 0.432 30 K N -1.322 118.911 120.400 -0.279 0.000 1.991 30 K HA -0.444 nan 4.320 nan 0.000 0.212 30 K C 2.064 178.533 176.600 -0.220 0.000 1.049 30 K CA 3.557 59.608 56.287 -0.393 0.000 0.932 30 K CB -0.357 31.993 32.500 -0.250 0.000 0.717 30 K HN 0.357 8.350 8.250 -0.247 0.109 0.441 31 N N -0.882 117.763 118.700 -0.092 0.000 2.060 31 N HA -0.380 nan 4.740 nan 0.000 0.195 31 N C 2.050 177.555 175.510 -0.010 0.000 1.028 31 N CA 3.451 56.483 53.050 -0.032 0.000 0.861 31 N CB 0.298 38.776 38.487 -0.015 0.000 1.029 31 N HN 0.074 8.288 8.380 -0.089 0.113 0.428 32 V N -0.923 119.016 119.914 0.041 0.000 2.490 32 V HA -0.324 nan 4.120 nan 0.000 0.250 32 V C 2.298 178.421 176.094 0.048 0.000 1.061 32 V CA 3.469 65.817 62.300 0.081 0.000 1.064 32 V CB -0.902 31.049 31.823 0.213 0.000 0.670 32 V HN 0.142 8.284 8.190 0.053 0.080 0.461 33 L N -1.590 119.622 121.223 -0.018 0.000 2.093 33 L HA -0.319 nan 4.340 nan 0.000 0.208 33 L C 1.856 178.719 176.870 -0.012 0.000 1.085 33 L CA 2.782 57.528 54.840 -0.157 0.000 0.755 33 L CB -0.462 41.311 42.059 -0.477 0.000 0.904 33 L HN -0.334 7.758 8.230 -0.013 0.130 0.435 34 G N -2.776 106.031 108.800 0.012 0.000 2.422 34 G HA2 -0.347 nan 3.960 nan 0.000 0.218 34 G HA3 -0.347 nan 3.960 nan 0.000 0.218 34 G C 1.803 176.742 174.900 0.065 0.000 1.146 34 G CA 1.992 47.147 45.100 0.092 0.000 0.769 34 G HN -0.004 8.164 8.290 -0.050 0.092 0.547 35 S N 2.285 117.986 115.700 0.001 0.000 2.440 35 S HA -0.305 nan 4.470 nan 0.000 0.238 35 S C 1.025 175.529 174.600 -0.159 0.000 1.010 35 S CA 2.422 60.559 58.200 -0.104 0.000 0.972 35 S CB -0.001 63.082 63.200 -0.195 0.000 0.774 35 S HN -0.129 8.100 8.310 0.002 0.082 0.501 36 Y N -0.779 119.450 120.300 -0.118 0.000 2.482 36 Y HA -0.080 nan 4.550 nan 0.000 0.270 36 Y C 0.107 176.077 175.900 0.117 0.000 1.152 36 Y CA 0.534 58.568 58.100 -0.111 0.000 1.292 36 Y CB 0.823 39.043 38.460 -0.400 0.000 1.070 36 Y HN -0.793 7.436 8.280 0.152 0.142 0.528 37 G N -2.160 106.830 108.800 0.316 0.000 2.195 37 G HA2 -0.338 nan 3.960 nan 0.000 0.224 37 G HA3 -0.338 nan 3.960 nan 0.000 0.224 37 G C 0.004 175.161 174.900 0.429 0.000 0.990 37 G CA -0.355 44.938 45.100 0.322 0.000 0.639 37 G HN -0.517 7.796 8.290 0.231 0.116 0.514 38 Y N 1.358 121.771 120.300 0.188 0.000 2.610 38 Y HA -0.197 nan 4.550 nan 0.000 0.332 38 Y C 0.065 176.187 175.900 0.369 0.000 1.201 38 Y CA -0.470 57.789 58.100 0.265 0.000 1.465 38 Y CB -0.463 38.198 38.460 0.335 0.000 1.283 38 Y HN -0.785 7.936 8.280 0.842 0.065 0.563 39 S N 4.059 119.955 115.700 0.326 0.000 2.537 39 S HA 0.264 nan 4.470 nan 0.000 0.301 39 S C -1.514 172.991 174.600 -0.158 0.000 1.092 39 S CA -1.343 56.968 58.200 0.186 0.000 1.048 39 S CB 2.338 65.572 63.200 0.056 0.000 1.053 39 S HN 0.052 8.450 8.310 0.146 0.000 0.501 40 E N 3.272 123.253 120.200 -0.365 0.000 2.374 40 E HA 0.348 nan 4.350 nan 0.000 0.260 40 E C -1.063 175.254 176.600 -0.472 0.000 1.101 40 E CA -0.248 55.566 56.400 -0.976 0.000 0.907 40 E CB 1.195 30.337 29.700 -0.929 0.000 1.014 40 E HN 0.229 8.556 8.360 -0.055 0.000 0.427 41 I N 2.536 122.846 120.570 -0.433 0.000 2.548 41 I HA 0.136 nan 4.170 nan 0.000 0.287 41 I C -2.044 173.997 176.117 -0.127 0.000 1.103 41 I CA -0.985 60.200 61.300 -0.192 0.000 1.049 41 I CB 2.226 40.171 38.000 -0.093 0.000 1.232 41 I HN 0.060 7.908 8.210 -0.603 0.000 0.429 42 R N 7.725 128.167 120.500 -0.097 0.000 2.229 42 R HA 0.216 nan 4.340 nan 0.000 0.328 42 R C -0.508 175.772 176.300 -0.033 0.000 1.009 42 R CA -0.469 55.603 56.100 -0.047 0.000 0.864 42 R CB 0.507 30.784 30.300 -0.038 0.000 1.085 42 R HN 0.107 8.313 8.270 -0.106 0.000 0.453 43 L N 4.430 125.639 121.223 -0.023 0.000 2.333 43 L HA 0.568 nan 4.340 nan 0.000 0.269 43 L C -1.353 175.519 176.870 0.003 0.000 1.010 43 L CA -3.248 51.576 54.840 -0.026 0.000 0.818 43 L CB 1.330 43.340 42.059 -0.081 0.000 1.306 43 L HN 0.317 8.540 8.230 -0.012 0.000 0.430 44 P HA 0.081 nan 4.420 nan 0.000 0.271 44 P C 0.143 177.480 177.300 0.062 0.000 1.216 44 P CA -0.257 62.868 63.100 0.042 0.000 0.776 44 P CB 0.896 32.621 31.700 0.042 0.000 0.881 45 I N 2.631 123.244 120.570 0.071 0.000 2.394 45 I HA -0.220 nan 4.170 nan 0.000 0.251 45 I C -0.539 175.629 176.117 0.084 0.000 1.136 45 I CA 1.153 62.509 61.300 0.092 0.000 1.425 45 I CB -0.450 37.601 38.000 0.086 0.000 1.079 45 I HN 0.109 8.356 8.210 0.061 0.000 0.425 46 V N -6.104 113.860 119.914 0.083 0.000 2.715 46 V HA 0.536 nan 4.120 nan 0.000 0.310 46 V C -0.937 175.240 176.094 0.140 0.000 1.054 46 V CA -2.116 60.251 62.300 0.111 0.000 0.928 46 V CB 2.128 34.018 31.823 0.112 0.000 1.007 46 V HN -0.745 7.469 8.190 0.073 0.020 0.437 47 E N 0.944 121.274 120.200 0.217 0.000 2.433 47 E HA 0.373 nan 4.350 nan 0.000 0.273 47 E C -1.833 174.848 176.600 0.135 0.000 0.950 47 E CA -2.711 53.793 56.400 0.174 0.000 0.796 47 E CB 4.549 34.358 29.700 0.183 0.000 1.330 47 E HN 0.588 9.105 8.360 0.262 0.000 0.455 48 Q N -0.066 119.758 119.800 0.040 0.000 2.297 48 Q HA 0.007 nan 4.340 nan 0.000 0.267 48 Q C 1.436 177.485 176.000 0.082 0.000 1.006 48 Q CA 1.127 56.938 55.803 0.014 0.000 0.896 48 Q CB 0.408 29.128 28.738 -0.029 0.000 1.186 48 Q HN 0.401 8.669 8.270 -0.002 0.000 0.392 49 T N 8.450 123.058 114.554 0.090 0.000 2.685 49 T HA -0.302 nan 4.350 nan 0.000 0.268 49 T C -0.113 174.664 174.700 0.128 0.000 1.034 49 T CA 6.232 68.425 62.100 0.155 0.000 1.149 49 T CB -2.462 66.444 68.868 0.063 0.000 0.860 49 T HN 0.502 8.756 8.240 0.023 0.000 0.449 50 P HA -0.224 nan 4.420 nan 0.000 0.217 50 P C 1.090 178.386 177.300 -0.006 0.000 1.151 50 P CA 2.458 65.568 63.100 0.017 0.000 0.849 50 P CB -0.585 31.107 31.700 -0.013 0.000 0.787 51 L N -1.675 119.508 121.223 -0.066 0.000 2.013 51 L HA -0.335 nan 4.340 nan 0.000 0.212 51 L C 1.679 178.410 176.870 -0.231 0.000 1.073 51 L CA 3.407 58.118 54.840 -0.215 0.000 0.753 51 L CB -0.557 41.261 42.059 -0.401 0.000 0.890 51 L HN -0.222 7.962 8.230 -0.048 0.017 0.432 52 F N -3.337 116.619 119.950 0.010 0.000 2.407 52 F HA -0.357 nan 4.527 nan 0.000 0.299 52 F C 1.929 177.740 175.800 0.019 0.000 1.097 52 F CA 3.457 61.472 58.000 0.025 0.000 1.422 52 F CB -0.695 38.328 39.000 0.038 0.000 1.067 52 F HN -0.717 7.632 8.300 0.082 0.000 0.539 53 K N -0.601 119.896 120.400 0.163 0.000 1.980 53 K HA -0.289 nan 4.320 nan 0.000 0.208 53 K C 2.475 179.107 176.600 0.053 0.000 1.043 53 K CA 3.137 59.480 56.287 0.094 0.000 0.938 53 K CB -0.350 32.187 32.500 0.062 0.000 0.724 53 K HN -0.492 7.715 8.250 0.152 0.134 0.438 54 R N -1.066 119.448 120.500 0.022 0.000 2.094 54 R HA -0.333 nan 4.340 nan 0.000 0.239 54 R C 1.999 178.304 176.300 0.009 0.000 1.137 54 R CA 2.848 58.949 56.100 0.002 0.000 0.943 54 R CB -0.027 30.258 30.300 -0.025 0.000 0.850 54 R HN 0.221 8.396 8.270 0.017 0.105 0.433 55 A N -1.507 121.313 122.820 0.000 0.000 1.823 55 A HA -0.099 nan 4.320 nan 0.000 0.214 55 A C 1.146 178.792 177.584 0.102 0.000 1.225 55 A CA 2.085 54.147 52.037 0.043 0.000 0.604 55 A CB -0.114 18.879 19.000 -0.012 0.000 0.878 55 A HN -0.108 8.023 8.150 -0.031 0.000 0.450 56 I N -3.703 116.926 120.570 0.099 0.000 2.151 56 I HA -0.364 nan 4.170 nan 0.000 0.243 56 I C -0.025 176.074 176.117 -0.030 0.000 1.080 56 I CA 2.171 63.483 61.300 0.020 0.000 1.339 56 I CB 0.329 38.400 38.000 0.117 0.000 1.039 56 I HN -0.637 7.642 8.210 0.115 0.000 0.409 57 G N -5.810 103.003 108.800 0.022 0.000 2.801 57 G HA2 -0.216 nan 3.960 nan 0.000 0.648 57 G HA3 -0.216 nan 3.960 nan 0.000 0.648 57 G C -1.317 173.599 174.900 0.026 0.000 1.415 57 G CA -0.742 44.365 45.100 0.013 0.000 0.887 57 G HN -0.653 7.669 8.290 0.053 0.000 0.627 58 E N 1.214 121.428 120.200 0.024 0.000 2.072 58 E HA -0.212 nan 4.350 nan 0.000 0.191 58 E C 0.929 177.540 176.600 0.018 0.000 0.985 58 E CA 2.366 58.780 56.400 0.023 0.000 0.801 58 E CB -0.370 29.340 29.700 0.018 0.000 0.750 58 E HN 0.311 8.684 8.360 0.020 0.000 0.452 59 V N -5.061 114.862 119.914 0.015 0.000 3.141 59 V HA 0.050 nan 4.120 nan 0.000 0.265 59 V C 0.440 176.542 176.094 0.014 0.000 1.126 59 V CA 0.099 62.407 62.300 0.013 0.000 1.141 59 V CB -0.306 31.524 31.823 0.012 0.000 0.743 59 V HN -0.157 8.042 8.190 0.014 0.000 0.492 60 T N -2.448 112.115 114.554 0.015 0.000 2.902 60 T HA -0.051 nan 4.350 nan 0.000 0.301 60 T C 1.109 175.824 174.700 0.024 0.000 1.012 60 T CA -0.043 62.068 62.100 0.017 0.000 1.151 60 T CB 0.638 69.514 68.868 0.012 0.000 0.946 60 T HN -0.887 7.191 8.240 0.015 0.172 0.542 61 D N 6.062 126.477 120.400 0.025 0.000 2.228 61 D HA -0.333 nan 4.640 nan 0.000 0.203 61 D C 1.533 177.856 176.300 0.038 0.000 0.988 61 D CA 4.071 58.088 54.000 0.028 0.000 0.864 61 D CB -0.367 40.449 40.800 0.027 0.000 0.928 61 D HN 0.544 8.928 8.370 0.022 0.000 0.469 62 V N -1.011 118.930 119.914 0.046 0.000 2.220 62 V HA -0.388 nan 4.120 nan 0.000 0.246 62 V C 1.874 177.998 176.094 0.051 0.000 1.049 62 V CA 4.058 66.395 62.300 0.062 0.000 1.003 62 V CB -0.569 31.299 31.823 0.075 0.000 0.634 62 V HN -0.336 7.840 8.190 0.041 0.039 0.444 63 V N -1.291 118.652 119.914 0.049 0.000 2.332 63 V HA -0.444 nan 4.120 nan 0.000 0.248 63 V C 2.343 178.451 176.094 0.023 0.000 1.055 63 V CA 3.441 65.768 62.300 0.044 0.000 1.038 63 V CB -0.964 30.891 31.823 0.053 0.000 0.651 63 V HN -0.458 7.762 8.190 0.049 0.000 0.450 64 E N -0.988 119.224 120.200 0.019 0.000 1.983 64 E HA -0.244 nan 4.350 nan 0.000 0.208 64 E C 1.833 178.430 176.600 -0.005 0.000 1.006 64 E CA 2.342 58.746 56.400 0.007 0.000 0.872 64 E CB -0.272 29.434 29.700 0.009 0.000 0.806 64 E HN -0.082 8.293 8.360 0.024 0.000 0.510 65 K N -3.076 117.326 120.400 0.003 0.000 2.399 65 K HA 0.229 nan 4.320 nan 0.000 0.204 65 K C 0.183 176.788 176.600 0.009 0.000 1.023 65 K CA -0.237 56.043 56.287 -0.011 0.000 1.127 65 K CB 0.828 33.326 32.500 -0.003 0.000 0.856 65 K HN -0.596 7.663 8.250 0.015 0.000 0.514 66 E N -3.201 117.018 120.200 0.033 0.000 2.413 66 E HA 0.117 nan 4.350 nan 0.000 0.203 66 E C 0.599 177.242 176.600 0.071 0.000 0.957 66 E CA 0.158 56.609 56.400 0.084 0.000 0.950 66 E CB 1.277 31.048 29.700 0.118 0.000 0.957 66 E HN -0.335 8.042 8.360 0.027 0.000 0.497 67 M N -0.334 119.273 119.600 0.012 0.000 2.245 67 M HA -0.047 nan 4.480 nan 0.000 0.330 67 M C 0.373 176.655 176.300 -0.030 0.000 1.098 67 M CA 0.883 56.185 55.300 0.003 0.000 1.172 67 M CB 0.320 32.890 32.600 -0.049 0.000 1.467 67 M HN -0.731 7.558 8.290 -0.001 0.000 0.454 68 Y N 3.071 123.347 120.300 -0.040 0.000 2.958 68 Y HA 0.209 nan 4.550 nan 0.000 0.336 68 Y C -1.455 174.465 175.900 0.034 0.000 1.160 68 Y CA -0.995 57.092 58.100 -0.021 0.000 1.292 68 Y CB -1.611 36.795 38.460 -0.090 0.000 1.306 68 Y HN 0.318 8.718 8.280 0.200 0.000 0.547 69 T N 5.918 120.542 114.554 0.118 0.000 2.922 69 T HA 0.588 nan 4.350 nan 0.000 0.285 69 T C -1.408 173.457 174.700 0.275 0.000 1.005 69 T CA 0.111 62.301 62.100 0.150 0.000 1.061 69 T CB 1.187 70.078 68.868 0.038 0.000 1.007 69 T HN -0.124 8.089 8.240 0.015 0.036 0.502 70 F N 0.045 119.981 119.950 -0.024 0.000 2.741 70 F HA 0.392 nan 4.527 nan 0.000 0.311 70 F C -2.867 172.924 175.800 -0.016 0.000 1.149 70 F CA -2.578 55.408 58.000 -0.023 0.000 0.930 70 F CB 1.803 40.790 39.000 -0.021 0.000 1.312 70 F HN 0.697 8.892 8.300 -0.009 0.099 0.450 71 E N 0.702 120.879 120.200 -0.039 0.000 2.109 71 E HA 0.155 nan 4.350 nan 0.000 0.278 71 E C -0.731 175.788 176.600 -0.135 0.000 0.954 71 E CA -1.296 55.023 56.400 -0.136 0.000 0.779 71 E CB 0.507 30.184 29.700 -0.039 0.000 1.093 71 E HN 0.138 8.586 8.360 0.146 0.000 0.401 72 D N 6.711 126.957 120.400 -0.257 0.000 2.362 72 D HA -0.039 nan 4.640 nan 0.000 0.238 72 D C 1.379 177.655 176.300 -0.041 0.000 1.212 72 D CA -0.079 53.837 54.000 -0.141 0.000 0.902 72 D CB 1.802 42.505 40.800 -0.161 0.000 1.180 72 D HN 0.620 8.791 8.370 -0.330 0.000 0.445 73 R N 2.276 122.776 120.500 0.001 0.000 2.154 73 R HA -0.343 nan 4.340 nan 0.000 0.248 73 R C 0.938 177.232 176.300 -0.011 0.000 1.155 73 R CA 2.961 59.065 56.100 0.006 0.000 0.979 73 R CB -0.289 30.019 30.300 0.013 0.000 0.869 73 R HN 0.434 8.716 8.270 0.021 0.000 0.452 74 N N -3.897 114.788 118.700 -0.026 0.000 2.322 74 N HA 0.001 nan 4.740 nan 0.000 0.216 74 N C 0.293 175.781 175.510 -0.037 0.000 1.144 74 N CA -0.470 52.563 53.050 -0.029 0.000 0.830 74 N CB -0.488 37.981 38.487 -0.030 0.000 1.034 74 N HN -0.366 8.110 8.380 -0.034 -0.117 0.484 75 G N -0.567 108.208 108.800 -0.041 0.000 2.189 75 G HA2 -0.359 nan 3.960 nan 0.000 0.267 75 G HA3 -0.359 nan 3.960 nan 0.000 0.267 75 G C -1.148 173.714 174.900 -0.063 0.000 0.975 75 G CA 0.564 45.638 45.100 -0.045 0.000 0.644 75 G HN -0.003 8.098 8.290 -0.036 0.167 0.537 76 D N 0.313 120.664 120.400 -0.082 0.000 2.350 76 D HA 0.060 nan 4.640 nan 0.000 0.249 76 D C -0.637 175.573 176.300 -0.150 0.000 1.119 76 D CA 0.145 54.086 54.000 -0.098 0.000 0.886 76 D CB 0.687 41.430 40.800 -0.095 0.000 1.195 76 D HN -0.444 7.793 8.370 -0.080 0.086 0.437 77 S N 2.311 117.935 115.700 -0.125 0.000 2.455 77 S HA 0.505 nan 4.470 nan 0.000 0.278 77 S C -0.272 174.217 174.600 -0.186 0.000 1.216 77 S CA 0.286 58.399 58.200 -0.145 0.000 1.055 77 S CB -0.014 63.143 63.200 -0.072 0.000 0.939 77 S HN 0.303 8.560 8.310 -0.089 0.000 0.494 78 L N 5.600 126.611 121.223 -0.353 0.000 2.322 78 L HA 0.749 nan 4.340 nan 0.000 0.269 78 L C -1.043 175.729 176.870 -0.164 0.000 1.012 78 L CA -1.176 53.441 54.840 -0.372 0.000 0.815 78 L CB 2.984 44.521 42.059 -0.871 0.000 1.295 78 L HN 1.004 8.853 8.230 -0.453 0.109 0.438 79 T N 0.824 115.389 114.554 0.019 0.000 3.032 79 T HA 0.444 nan 4.350 nan 0.000 0.312 79 T C -1.253 173.465 174.700 0.031 0.000 1.078 79 T CA -0.229 61.910 62.100 0.065 0.000 1.028 79 T CB 2.187 71.041 68.868 -0.023 0.000 1.091 79 T HN 0.552 8.821 8.240 0.048 0.000 0.457 80 L N 5.736 126.952 121.223 -0.011 0.000 2.456 80 L HA 0.201 nan 4.340 nan 0.000 0.277 80 L C -0.456 176.296 176.870 -0.197 0.000 1.124 80 L CA -0.684 54.041 54.840 -0.193 0.000 0.880 80 L CB -0.149 41.598 42.059 -0.520 0.000 1.192 80 L HN 1.034 9.204 8.230 0.081 0.108 0.463 81 R N 5.855 126.284 120.500 -0.119 0.000 2.481 81 R HA -0.166 nan 4.340 nan 0.000 0.291 81 R C -1.291 174.968 176.300 -0.068 0.000 0.934 81 R CA 0.599 56.607 56.100 -0.152 0.000 1.116 81 R CB -0.720 29.718 30.300 0.230 0.000 0.895 81 R HN 0.010 8.282 8.270 0.002 0.000 0.410 82 P HA 0.130 nan 4.420 nan 0.000 0.252 82 P C -1.000 176.428 177.300 0.213 0.000 1.218 82 P CA 1.009 64.143 63.100 0.056 0.000 0.807 82 P CB 0.565 32.286 31.700 0.035 0.000 1.072 83 E N -4.207 116.143 120.200 0.250 0.000 2.425 83 E HA 0.183 nan 4.350 nan 0.000 0.272 83 E C -1.461 175.275 176.600 0.226 0.000 1.061 83 E CA -1.091 55.490 56.400 0.302 0.000 0.877 83 E CB 2.202 32.108 29.700 0.343 0.000 1.590 83 E HN -0.504 7.961 8.360 0.259 0.050 0.462 84 G N -3.538 105.336 108.800 0.123 0.000 2.815 84 G HA2 0.379 nan 3.960 nan 0.000 0.215 84 G HA3 0.379 nan 3.960 nan 0.000 0.215 84 G C 0.158 174.942 174.900 -0.193 0.000 1.054 84 G CA 0.574 45.527 45.100 -0.245 0.000 0.832 84 G HN 0.561 8.999 8.290 0.247 0.000 0.557 85 T N 6.279 120.864 114.554 0.051 0.000 2.607 85 T HA -0.462 nan 4.350 nan 0.000 0.267 85 T C 1.706 176.341 174.700 -0.109 0.000 1.049 85 T CA 4.868 66.969 62.100 0.000 0.000 1.162 85 T CB -0.739 68.021 68.868 -0.181 0.000 0.863 85 T HN -0.084 8.291 8.240 0.178 -0.028 0.424 86 A N 0.321 123.068 122.820 -0.121 0.000 1.869 86 A HA -0.369 nan 4.320 nan 0.000 0.218 86 A C 1.706 179.154 177.584 -0.226 0.000 1.203 86 A CA 3.416 55.324 52.037 -0.215 0.000 0.638 86 A CB -0.860 17.953 19.000 -0.311 0.000 0.831 86 A HN 0.282 8.805 8.150 -0.015 -0.382 0.450 87 G N -3.341 105.329 108.800 -0.215 0.000 2.469 87 G HA2 -0.457 nan 3.960 nan 0.000 0.220 87 G HA3 -0.457 nan 3.960 nan 0.000 0.220 87 G C 0.647 175.488 174.900 -0.099 0.000 1.136 87 G CA 2.090 47.094 45.100 -0.159 0.000 0.759 87 G HN 0.028 8.209 8.290 -0.182 0.000 0.562 88 C N 2.882 122.134 119.300 -0.081 0.000 2.491 88 C HA -0.267 nan 4.460 nan 0.000 0.283 88 C C 2.055 177.095 174.990 0.084 0.000 1.238 88 C CA 3.690 62.741 59.018 0.055 0.000 1.735 88 C CB -1.153 26.714 27.740 0.212 0.000 2.080 88 C HN 0.158 8.200 8.230 -0.116 0.117 0.463 89 V N 0.877 120.793 119.914 0.004 0.000 2.363 89 V HA -0.589 nan 4.120 nan 0.000 0.254 89 V C 1.994 178.003 176.094 -0.143 0.000 1.074 89 V CA 3.828 65.994 62.300 -0.224 0.000 1.069 89 V CB -1.798 29.845 31.823 -0.300 0.000 0.659 89 V HN 0.278 8.485 8.190 0.029 0.000 0.455 90 R N 0.681 121.115 120.500 -0.109 0.000 2.103 90 R HA -0.463 nan 4.340 nan 0.000 0.234 90 R C 1.723 178.013 176.300 -0.016 0.000 1.132 90 R CA 3.549 59.596 56.100 -0.089 0.000 0.925 90 R CB -0.257 29.974 30.300 -0.116 0.000 0.842 90 R HN 0.342 8.522 8.270 -0.120 0.017 0.430 91 A N -3.277 119.572 122.820 0.047 0.000 2.070 91 A HA -0.155 nan 4.320 nan 0.000 0.220 91 A C 2.234 179.965 177.584 0.246 0.000 1.159 91 A CA 2.523 54.682 52.037 0.204 0.000 0.656 91 A CB -0.832 18.256 19.000 0.147 0.000 0.800 91 A HN -0.090 8.070 8.150 0.016 0.000 0.453 92 G N -0.414 108.452 108.800 0.110 0.000 2.453 92 G HA2 -0.347 nan 3.960 nan 0.000 0.215 92 G HA3 -0.347 nan 3.960 nan 0.000 0.215 92 G C 1.045 175.984 174.900 0.065 0.000 1.201 92 G CA 1.962 47.117 45.100 0.093 0.000 0.784 92 G HN 0.205 8.399 8.290 0.064 0.134 0.545 93 I N 1.494 122.060 120.570 -0.006 0.000 2.179 93 I HA -0.529 nan 4.170 nan 0.000 0.242 93 I C 2.328 178.440 176.117 -0.008 0.000 1.088 93 I CA 3.808 65.097 61.300 -0.019 0.000 1.357 93 I CB -0.176 37.786 38.000 -0.064 0.000 1.051 93 I HN 0.365 8.444 8.210 -0.045 0.104 0.409 94 E N 1.011 121.197 120.200 -0.023 0.000 2.086 94 E HA -0.354 nan 4.350 nan 0.000 0.200 94 E C 1.544 178.024 176.600 -0.200 0.000 1.012 94 E CA 2.922 59.236 56.400 -0.142 0.000 0.812 94 E CB 0.023 29.585 29.700 -0.229 0.000 0.743 94 E HN 0.225 8.582 8.360 -0.006 0.000 0.453 95 H N -4.927 114.143 119.070 -0.001 0.000 2.529 95 H HA 0.155 nan 4.556 nan 0.000 0.277 95 H C -0.234 175.109 175.328 0.025 0.000 1.004 95 H CA -0.710 55.344 56.048 0.011 0.000 1.167 95 H CB 0.015 29.785 29.762 0.013 0.000 1.445 95 H HN -0.482 7.971 8.280 0.289 0.000 0.554 96 G N 0.327 109.201 108.800 0.123 0.000 2.333 96 G HA2 -0.377 nan 3.960 nan 0.000 0.296 96 G HA3 -0.377 nan 3.960 nan 0.000 0.296 96 G C -0.519 174.456 174.900 0.126 0.000 1.059 96 G CA 0.907 46.076 45.100 0.114 0.000 1.050 96 G HN -0.084 8.060 8.290 0.092 0.201 0.508 97 L N -2.871 118.426 121.223 0.124 0.000 2.609 97 L HA 0.087 nan 4.340 nan 0.000 0.230 97 L C 0.680 177.618 176.870 0.113 0.000 1.087 97 L CA 0.491 55.397 54.840 0.109 0.000 0.874 97 L CB 0.684 42.808 42.059 0.109 0.000 1.114 97 L HN 0.184 8.490 8.230 0.126 0.000 0.488 98 L N -3.888 117.403 121.223 0.114 0.000 2.408 98 L HA 0.032 nan 4.340 nan 0.000 0.215 98 L C -0.127 176.808 176.870 0.108 0.000 1.081 98 L CA 0.589 55.491 54.840 0.102 0.000 0.840 98 L CB 0.515 42.580 42.059 0.011 0.000 1.002 98 L HN -0.877 7.418 8.230 0.108 0.000 0.468 99 Y N 0.799 121.107 120.300 0.013 0.000 2.713 99 Y HA -0.328 nan 4.550 nan 0.000 0.341 99 Y C -0.299 175.612 175.900 0.018 0.000 1.167 99 Y CA 0.400 58.505 58.100 0.008 0.000 1.503 99 Y CB -0.722 37.740 38.460 0.003 0.000 1.199 99 Y HN -0.416 7.996 8.280 0.221 0.000 0.525 100 N N 4.446 122.842 118.700 -0.507 0.000 2.693 100 N HA -0.395 nan 4.740 nan 0.000 0.249 100 N C -1.168 174.211 175.510 -0.218 0.000 1.119 100 N CA 1.157 53.934 53.050 -0.455 0.000 0.717 100 N CB -1.299 36.730 38.487 -0.763 0.000 1.071 100 N HN 0.538 8.782 8.380 -0.226 0.000 0.555 101 Q N -2.814 116.924 119.800 -0.104 0.000 2.484 101 Q HA 0.115 nan 4.340 nan 0.000 0.285 101 Q C -2.040 173.967 176.000 0.011 0.000 1.097 101 Q CA -1.707 54.074 55.803 -0.038 0.000 0.802 101 Q CB 3.730 32.462 28.738 -0.009 0.000 1.444 101 Q HN -0.777 7.423 8.270 -0.073 0.026 0.429 102 E N 0.587 120.793 120.200 0.009 0.000 2.183 102 E HA 0.165 nan 4.350 nan 0.000 0.271 102 E C -1.428 175.174 176.600 0.003 0.000 0.919 102 E CA -0.857 55.551 56.400 0.013 0.000 0.781 102 E CB 1.033 30.730 29.700 -0.004 0.000 1.140 102 E HN 0.100 8.459 8.360 -0.003 0.000 0.402 103 Q N 4.213 124.005 119.800 -0.015 0.000 2.284 103 Q HA 0.358 nan 4.340 nan 0.000 0.269 103 Q C -2.363 173.504 176.000 -0.222 0.000 1.026 103 Q CA -0.902 54.861 55.803 -0.066 0.000 0.831 103 Q CB 4.426 33.182 28.738 0.029 0.000 1.322 103 Q HN 0.222 8.488 8.270 -0.007 0.000 0.419 104 R N 3.342 123.655 120.500 -0.311 0.000 2.451 104 R HA 0.845 nan 4.340 nan 0.000 0.307 104 R C -1.313 174.672 176.300 -0.524 0.000 0.965 104 R CA -0.473 55.248 56.100 -0.631 0.000 0.865 104 R CB 1.695 31.447 30.300 -0.914 0.000 1.174 104 R HN 0.428 8.563 8.270 -0.224 0.000 0.455 105 L N 1.377 122.355 121.223 -0.409 0.000 2.397 105 L HA 0.830 nan 4.340 nan 0.000 0.251 105 L C -1.878 175.010 176.870 0.031 0.000 1.064 105 L CA -1.279 53.470 54.840 -0.153 0.000 0.859 105 L CB 3.969 45.923 42.059 -0.175 0.000 1.468 105 L HN 0.671 8.624 8.230 -0.463 0.000 0.411 106 W N -4.096 117.196 121.300 -0.013 0.000 3.025 106 W HA 0.822 nan 4.660 nan 0.000 0.343 106 W C -2.987 173.505 176.519 -0.045 0.000 1.246 106 W CA -1.099 56.175 57.345 -0.119 0.000 1.178 106 W CB 2.728 32.206 29.460 0.029 0.000 1.463 106 W HN 0.237 8.147 8.180 -0.451 0.000 0.578 107 Y N -7.181 113.177 120.300 0.096 0.000 2.609 107 Y HA 0.528 nan 4.550 nan 0.000 0.336 107 Y C -2.947 173.087 175.900 0.223 0.000 1.129 107 Y CA -1.710 56.362 58.100 -0.048 0.000 1.040 107 Y CB 2.466 40.908 38.460 -0.029 0.000 1.310 107 Y HN 0.614 8.650 8.280 -0.408 0.000 0.460 108 I N 0.813 121.627 120.570 0.407 0.000 2.649 108 I HA 0.563 nan 4.170 nan 0.000 0.289 108 I C -1.404 174.889 176.117 0.293 0.000 1.222 108 I CA -1.054 60.480 61.300 0.390 0.000 1.046 108 I CB 2.802 41.041 38.000 0.398 0.000 1.272 108 I HN 0.407 8.790 8.210 0.287 0.000 0.425 109 G N 6.380 115.349 108.800 0.281 0.000 2.340 109 G HA2 0.284 nan 3.960 nan 0.000 0.299 109 G HA3 0.284 nan 3.960 nan 0.000 0.299 109 G C -4.089 170.896 174.900 0.141 0.000 1.291 109 G CA 0.464 45.684 45.100 0.201 0.000 0.841 109 G HN 0.035 8.518 8.290 0.323 0.000 0.500 110 P HA 0.735 nan 4.420 nan 0.000 0.281 110 P C -1.828 175.185 177.300 -0.477 0.000 1.249 110 P CA -0.775 62.091 63.100 -0.389 0.000 0.810 110 P CB 0.791 32.167 31.700 -0.540 0.000 1.008 111 M N -0.861 118.168 119.600 -0.951 0.000 2.644 111 M HA 0.846 nan 4.480 nan 0.000 0.304 111 M C -1.290 174.252 176.300 -1.263 0.000 1.215 111 M CA -1.997 52.803 55.300 -0.833 0.000 0.871 111 M CB 4.596 36.620 32.600 -0.959 0.000 1.740 111 M HN 0.521 8.075 8.290 -1.227 0.000 0.464 112 F N -0.116 119.519 119.950 -0.526 0.000 2.556 112 F HA 0.704 nan 4.527 nan 0.000 0.314 112 F C -1.078 174.716 175.800 -0.009 0.000 1.106 112 F CA -1.190 56.587 58.000 -0.373 0.000 0.911 112 F CB 3.302 41.992 39.000 -0.517 0.000 1.190 112 F HN 0.792 9.009 8.300 0.048 0.112 0.448 113 R N -0.406 120.331 120.500 0.395 0.000 2.548 113 R HA 0.282 nan 4.340 nan 0.000 0.280 113 R C -1.528 175.092 176.300 0.534 0.000 1.061 113 R CA -1.090 55.294 56.100 0.474 0.000 0.915 113 R CB 4.354 34.894 30.300 0.401 0.000 1.210 113 R HN 0.821 9.155 8.270 0.310 0.122 0.442 114 H N 6.154 125.413 119.070 0.314 0.000 3.118 114 H HA -0.042 nan 4.556 nan 0.000 0.266 114 H C -1.304 174.075 175.328 0.086 0.000 1.465 114 H CA 0.414 56.529 56.048 0.111 0.000 1.460 114 H CB -0.290 29.317 29.762 -0.258 0.000 1.661 114 H HN 0.693 9.046 8.280 0.346 0.135 0.516 115 E N 4.779 124.946 120.200 -0.055 0.000 2.238 115 E HA 0.190 nan 4.350 nan 0.000 0.267 115 E C -1.385 175.155 176.600 -0.101 0.000 0.887 115 E CA -1.660 54.726 56.400 -0.023 0.000 0.769 115 E CB 2.819 32.535 29.700 0.026 0.000 1.187 115 E HN -0.527 7.806 8.360 -0.044 0.000 0.416 116 R N 2.651 123.121 120.500 -0.051 0.000 2.413 116 R HA 0.054 nan 4.340 nan 0.000 0.333 116 R C -1.275 174.991 176.300 -0.057 0.000 1.074 116 R CA -1.619 54.452 56.100 -0.049 0.000 0.982 116 R CB -1.125 29.171 30.300 -0.007 0.000 0.981 116 R HN 0.361 8.626 8.270 -0.008 0.000 0.452 117 P HA -0.306 nan 4.420 nan 0.000 0.250 117 P C -1.536 175.709 177.300 -0.092 0.000 1.095 117 P CA 0.557 63.611 63.100 -0.077 0.000 0.774 117 P CB 0.445 32.123 31.700 -0.037 0.000 0.678 118 Q N 5.160 124.865 119.800 -0.159 0.000 3.348 118 Q HA 0.230 nan 4.340 nan 0.000 0.330 118 Q C 0.445 176.330 176.000 -0.191 0.000 0.928 118 Q CA -1.004 54.712 55.803 -0.145 0.000 0.823 118 Q CB 1.381 30.047 28.738 -0.120 0.000 1.774 118 Q HN -0.200 7.931 8.270 -0.231 0.000 0.433 119 K N -1.231 119.081 120.400 -0.147 0.000 1.968 119 K HA -0.052 nan 4.320 nan 0.000 0.215 119 K C -0.109 176.389 176.600 -0.170 0.000 1.040 119 K CA 2.207 58.430 56.287 -0.108 0.000 0.959 119 K CB -0.393 32.073 32.500 -0.056 0.000 0.740 119 K HN 0.479 8.659 8.250 -0.117 0.000 0.443 120 G N -1.030 107.676 108.800 -0.157 0.000 4.125 120 G HA2 0.107 nan 3.960 nan 0.000 0.301 120 G HA3 0.107 nan 3.960 nan 0.000 0.301 120 G C -1.903 172.845 174.900 -0.252 0.000 1.273 120 G CA -0.327 44.705 45.100 -0.113 0.000 1.095 120 G HN -0.189 8.027 8.290 -0.123 0.000 0.582 121 R N -0.441 119.739 120.500 -0.534 0.000 2.468 121 R HA 0.425 nan 4.340 nan 0.000 0.302 121 R C -2.066 173.878 176.300 -0.593 0.000 1.041 121 R CA -1.115 54.743 56.100 -0.403 0.000 0.899 121 R CB 2.034 32.197 30.300 -0.227 0.000 1.167 121 R HN -0.251 7.525 8.270 -0.680 0.087 0.483 122 Y N 2.476 122.830 120.300 0.091 0.000 2.631 122 Y HA 0.524 nan 4.550 nan 0.000 0.328 122 Y C 0.155 176.156 175.900 0.169 0.000 1.118 122 Y CA -1.375 56.795 58.100 0.117 0.000 1.206 122 Y CB 2.373 40.913 38.460 0.133 0.000 1.337 122 Y HN 0.129 8.451 8.280 0.070 0.000 0.515 123 R N -2.642 118.009 120.500 0.251 0.000 2.112 123 R HA 0.079 nan 4.340 nan 0.000 0.216 123 R C -0.563 175.771 176.300 0.057 0.000 1.080 123 R CA 0.688 56.907 56.100 0.197 0.000 0.996 123 R CB 0.756 31.158 30.300 0.170 0.000 0.902 123 R HN 0.560 8.868 8.270 0.251 0.113 0.449 124 Q N -0.484 119.279 119.800 -0.062 0.000 2.333 124 Q HA 0.414 nan 4.340 nan 0.000 0.265 124 Q C -1.670 174.150 176.000 -0.300 0.000 0.989 124 Q CA -0.670 54.832 55.803 -0.502 0.000 0.842 124 Q CB 2.433 30.852 28.738 -0.531 0.000 1.262 124 Q HN -0.752 7.553 8.270 0.058 0.000 0.451 125 F N 2.589 122.271 119.950 -0.446 0.000 2.675 125 F HA 0.726 nan 4.527 nan 0.000 0.324 125 F C -2.385 173.130 175.800 -0.475 0.000 1.106 125 F CA -2.712 55.122 58.000 -0.276 0.000 0.970 125 F CB 2.425 41.463 39.000 0.062 0.000 1.385 125 F HN 0.374 7.963 8.300 -1.185 0.000 0.489 126 H N -1.861 117.418 119.070 0.348 0.000 2.538 126 H HA 0.591 nan 4.556 nan 0.000 0.353 126 H C -1.230 174.328 175.328 0.383 0.000 1.109 126 H CA -1.214 54.969 56.048 0.225 0.000 1.192 126 H CB 2.659 32.508 29.762 0.143 0.000 1.555 126 H HN 0.087 9.115 8.280 0.568 -0.408 0.518 127 Q N 0.638 120.705 119.800 0.445 0.000 2.356 127 Q HA 0.694 nan 4.340 nan 0.000 0.270 127 Q C -2.291 173.906 176.000 0.328 0.000 1.058 127 Q CA -1.509 54.540 55.803 0.411 0.000 0.802 127 Q CB 4.141 33.167 28.738 0.481 0.000 1.303 127 Q HN 0.264 8.747 8.270 0.354 0.000 0.444 128 L N 2.905 124.264 121.223 0.226 0.000 2.341 128 L HA 0.800 nan 4.340 nan 0.000 0.278 128 L C -2.363 174.536 176.870 0.049 0.000 1.005 128 L CA -1.579 53.347 54.840 0.143 0.000 0.818 128 L CB 3.142 45.213 42.059 0.020 0.000 1.259 128 L HN 0.065 8.423 8.230 0.213 0.000 0.418 129 G N 2.743 111.411 108.800 -0.220 0.000 2.684 129 G HA2 0.693 nan 3.960 nan 0.000 0.290 129 G HA3 0.693 nan 3.960 nan 0.000 0.290 129 G C -3.152 171.315 174.900 -0.720 0.000 1.425 129 G CA -0.440 44.366 45.100 -0.491 0.000 0.822 129 G HN 0.190 8.297 8.290 -0.306 0.000 0.482 130 C N -2.564 116.322 119.300 -0.689 0.000 3.170 130 C HA 0.980 nan 4.460 nan 0.000 0.319 130 C C -2.290 172.585 174.990 -0.191 0.000 1.260 130 C CA -2.367 56.469 59.018 -0.304 0.000 1.374 130 C CB 3.556 31.382 27.740 0.144 0.000 1.739 130 C HN 0.351 8.001 8.230 -0.966 0.000 0.479 131 E N -1.614 118.510 120.200 -0.127 0.000 2.366 131 E HA 0.711 nan 4.350 nan 0.000 0.278 131 E C -2.701 173.597 176.600 -0.504 0.000 0.923 131 E CA -1.394 54.892 56.400 -0.189 0.000 0.761 131 E CB 4.382 33.978 29.700 -0.173 0.000 1.231 131 E HN 0.424 8.590 8.360 -0.147 0.105 0.443 132 V N 0.746 120.370 119.914 -0.484 0.000 2.638 132 V HA 0.817 nan 4.120 nan 0.000 0.306 132 V C -2.510 173.355 176.094 -0.382 0.000 1.052 132 V CA -1.746 60.256 62.300 -0.497 0.000 0.885 132 V CB 2.765 34.428 31.823 -0.267 0.000 0.999 132 V HN 0.605 8.634 8.190 -0.269 0.000 0.424 133 F N 6.671 126.606 119.950 -0.026 0.000 2.458 133 F HA 0.835 nan 4.527 nan 0.000 0.336 133 F C 0.121 175.907 175.800 -0.024 0.000 1.114 133 F CA -3.845 54.143 58.000 -0.020 0.000 0.987 133 F CB 1.479 40.487 39.000 0.014 0.000 1.130 133 F HN 0.711 8.823 8.300 -0.313 0.000 0.458 134 G N 1.955 110.856 108.800 0.169 0.000 2.255 134 G HA2 -0.310 nan 3.960 nan 0.000 0.196 134 G HA3 -0.310 nan 3.960 nan 0.000 0.196 134 G C -1.507 173.427 174.900 0.056 0.000 0.998 134 G CA 0.075 45.227 45.100 0.087 0.000 0.656 134 G HN 0.628 9.029 8.290 0.184 0.000 0.490 135 L N 1.507 122.763 121.223 0.056 0.000 2.298 135 L HA 0.313 nan 4.340 nan 0.000 0.284 135 L C -0.073 176.842 176.870 0.076 0.000 1.013 135 L CA -2.535 52.337 54.840 0.054 0.000 0.824 135 L CB -0.573 41.512 42.059 0.044 0.000 1.221 135 L HN -0.432 7.834 8.230 0.060 0.000 0.418 136 Q N 7.239 127.092 119.800 0.088 0.000 1.922 136 Q HA -0.199 nan 4.340 nan 0.000 0.201 136 Q C -0.244 175.927 176.000 0.284 0.000 0.979 136 Q CA 1.852 57.732 55.803 0.128 0.000 0.841 136 Q CB 0.270 29.070 28.738 0.104 0.000 0.903 136 Q HN 0.499 8.813 8.270 0.073 0.000 0.431 137 G N -0.708 108.237 108.800 0.242 0.000 2.765 137 G HA2 -0.103 nan 3.960 nan 0.000 0.230 137 G HA3 -0.103 nan 3.960 nan 0.000 0.230 137 G C -1.445 173.434 174.900 -0.035 0.000 1.238 137 G CA -1.270 43.916 45.100 0.144 0.000 0.854 137 G HN 0.052 8.436 8.290 0.157 0.000 0.579 138 P HA -0.103 nan 4.420 nan 0.000 0.223 138 P C 0.332 177.550 177.300 -0.138 0.000 1.151 138 P CA 1.394 64.303 63.100 -0.317 0.000 0.787 138 P CB 0.009 31.460 31.700 -0.416 0.000 0.788 139 D N -1.119 119.216 120.400 -0.108 0.000 2.137 139 D HA -0.401 nan 4.640 nan 0.000 0.189 139 D C 1.826 178.099 176.300 -0.044 0.000 0.998 139 D CA 2.813 56.771 54.000 -0.069 0.000 0.839 139 D CB -1.367 39.408 40.800 -0.041 0.000 0.962 139 D HN 0.163 8.421 8.370 -0.120 0.040 0.446 140 I N -0.219 120.347 120.570 -0.007 0.000 2.248 140 I HA -0.467 nan 4.170 nan 0.000 0.248 140 I C 0.678 176.798 176.117 0.005 0.000 1.107 140 I CA 3.103 64.414 61.300 0.018 0.000 1.373 140 I CB 0.030 38.057 38.000 0.044 0.000 1.055 140 I HN -0.515 7.697 8.210 0.003 0.000 0.418 141 D N -0.420 119.977 120.400 -0.005 0.000 2.097 141 D HA -0.358 nan 4.640 nan 0.000 0.195 141 D C 2.158 178.368 176.300 -0.150 0.000 0.989 141 D CA 3.957 57.935 54.000 -0.037 0.000 0.827 141 D CB -0.926 39.869 40.800 -0.008 0.000 0.966 141 D HN -0.719 7.536 8.370 0.001 0.116 0.456 142 A N -0.280 122.450 122.820 -0.149 0.000 1.873 142 A HA -0.386 nan 4.320 nan 0.000 0.218 142 A C 1.708 179.185 177.584 -0.177 0.000 1.193 142 A CA 3.260 55.187 52.037 -0.184 0.000 0.629 142 A CB -0.895 18.012 19.000 -0.155 0.000 0.826 142 A HN 0.234 8.248 8.150 -0.117 0.065 0.447 143 E N -0.973 119.152 120.200 -0.125 0.000 2.086 143 E HA -0.392 nan 4.350 nan 0.000 0.200 143 E C 2.363 178.800 176.600 -0.271 0.000 1.012 143 E CA 3.122 59.439 56.400 -0.138 0.000 0.812 143 E CB -0.125 29.550 29.700 -0.040 0.000 0.743 143 E HN -0.271 8.036 8.360 -0.089 0.000 0.453 144 L N -2.284 118.818 121.223 -0.202 0.000 2.083 144 L HA -0.348 nan 4.340 nan 0.000 0.209 144 L C 2.537 179.159 176.870 -0.412 0.000 1.083 144 L CA 3.005 57.698 54.840 -0.246 0.000 0.752 144 L CB -0.154 41.925 42.059 0.032 0.000 0.899 144 L HN -0.458 7.615 8.230 -0.118 0.086 0.433 145 I N -0.553 119.800 120.570 -0.362 0.000 2.163 145 I HA -0.577 nan 4.170 nan 0.000 0.240 145 I C 1.665 177.657 176.117 -0.209 0.000 1.081 145 I CA 4.075 65.237 61.300 -0.230 0.000 1.353 145 I CB -0.186 37.675 38.000 -0.232 0.000 1.054 145 I HN -0.280 7.643 8.210 -0.342 0.082 0.407 146 M N -0.554 118.896 119.600 -0.250 0.000 2.089 146 M HA -0.554 nan 4.480 nan 0.000 0.257 146 M C 2.306 178.342 176.300 -0.441 0.000 1.071 146 M CA 4.575 59.727 55.300 -0.246 0.000 1.096 146 M CB -0.189 32.312 32.600 -0.166 0.000 1.330 146 M HN -0.060 8.085 8.290 -0.241 0.000 0.403 147 L N -2.154 118.622 121.223 -0.746 0.000 2.017 147 L HA -0.438 nan 4.340 nan 0.000 0.208 147 L C 1.567 177.642 176.870 -1.325 0.000 1.073 147 L CA 3.610 57.740 54.840 -1.183 0.000 0.745 147 L CB 0.002 41.157 42.059 -1.507 0.000 0.894 147 L HN 0.061 7.866 8.230 -0.698 0.006 0.432 148 T N -3.070 110.745 114.554 -1.231 0.000 2.788 148 T HA -0.352 nan 4.350 nan 0.000 0.268 148 T C 1.695 175.306 174.700 -1.814 0.000 1.044 148 T CA 3.680 64.906 62.100 -1.457 0.000 1.139 148 T CB -0.701 67.633 68.868 -0.890 0.000 0.867 148 T HN -0.449 7.146 8.240 -0.946 0.077 0.454 149 A N 2.394 124.561 122.820 -1.088 0.000 1.908 149 A HA -0.358 nan 4.320 nan 0.000 0.218 149 A C 1.700 178.897 177.584 -0.645 0.000 1.181 149 A CA 3.073 54.643 52.037 -0.779 0.000 0.627 149 A CB -0.974 17.900 19.000 -0.210 0.000 0.818 149 A HN 0.313 7.971 8.150 -0.695 0.075 0.445 150 R N -1.443 118.734 120.500 -0.539 0.000 2.096 150 R HA -0.323 nan 4.340 nan 0.000 0.235 150 R C 2.033 178.156 176.300 -0.295 0.000 1.127 150 R CA 3.350 59.256 56.100 -0.324 0.000 0.968 150 R CB -0.093 30.075 30.300 -0.220 0.000 0.861 150 R HN -0.243 7.603 8.270 -0.578 0.077 0.440 151 W N -1.711 119.166 121.300 -0.705 0.000 2.335 151 W HA -0.291 nan 4.660 nan 0.000 0.311 151 W C 2.476 178.780 176.519 -0.358 0.000 1.213 151 W CA 2.517 59.473 57.345 -0.647 0.000 1.274 151 W CB -0.851 28.007 29.460 -1.004 0.000 1.148 151 W HN -0.527 7.039 8.180 -0.843 0.107 0.498 152 W N -3.589 117.696 121.300 -0.024 0.000 2.358 152 W HA -0.520 nan 4.660 nan 0.000 0.303 152 W C 2.020 178.519 176.519 -0.034 0.000 1.208 152 W CA 1.205 58.502 57.345 -0.079 0.000 1.274 152 W CB -0.543 28.806 29.460 -0.185 0.000 1.138 152 W HN -0.486 6.988 8.180 -1.178 0.000 0.515 153 R N 0.020 120.594 120.500 0.125 0.000 2.083 153 R HA -0.431 nan 4.340 nan 0.000 0.237 153 R C 2.563 178.904 176.300 0.068 0.000 1.137 153 R CA 3.192 59.334 56.100 0.070 0.000 0.951 153 R CB -0.301 30.000 30.300 0.000 0.000 0.851 153 R HN -0.235 8.039 8.270 0.007 0.000 0.434 154 A N -2.170 120.683 122.820 0.055 0.000 2.067 154 A HA -0.112 nan 4.320 nan 0.000 0.219 154 A C 1.059 178.708 177.584 0.108 0.000 1.158 154 A CA 2.313 54.388 52.037 0.064 0.000 0.661 154 A CB -0.368 18.664 19.000 0.053 0.000 0.801 154 A HN -0.159 8.008 8.150 0.029 0.000 0.452 155 L N -4.992 116.310 121.223 0.132 0.000 2.554 155 L HA 0.021 nan 4.340 nan 0.000 0.225 155 L C 0.885 177.849 176.870 0.155 0.000 1.104 155 L CA -0.151 54.778 54.840 0.148 0.000 0.866 155 L CB 0.512 42.625 42.059 0.089 0.000 1.047 155 L HN -0.894 7.266 8.230 0.143 0.156 0.468 156 G N -1.077 107.810 108.800 0.146 0.000 2.137 156 G HA2 -0.319 nan 3.960 nan 0.000 0.237 156 G HA3 -0.319 nan 3.960 nan 0.000 0.237 156 G C -0.109 174.887 174.900 0.160 0.000 1.002 156 G CA 0.809 45.991 45.100 0.136 0.000 0.702 156 G HN -0.088 8.137 8.290 0.143 0.151 0.515 157 I N -8.725 111.950 120.570 0.175 0.000 3.936 157 I HA 0.409 nan 4.170 nan 0.000 0.330 157 I C 0.338 176.542 176.117 0.144 0.000 1.509 157 I CA -1.871 59.548 61.300 0.199 0.000 1.126 157 I CB 0.239 38.296 38.000 0.094 0.000 1.115 157 I HN -0.090 8.209 8.210 0.191 0.026 0.424 158 S N 3.000 118.793 115.700 0.155 0.000 2.370 158 S HA -0.373 nan 4.470 nan 0.000 0.226 158 S C 0.968 175.574 174.600 0.010 0.000 1.033 158 S CA 3.868 62.152 58.200 0.141 0.000 1.011 158 S CB -0.206 63.077 63.200 0.139 0.000 0.852 158 S HN -0.497 7.849 8.310 0.164 0.061 0.457 159 E N -2.278 117.847 120.200 -0.124 0.000 2.405 159 E HA -0.106 nan 4.350 nan 0.000 0.194 159 E C -0.273 175.875 176.600 -0.754 0.000 1.149 159 E CA 0.587 56.768 56.400 -0.366 0.000 0.933 159 E CB -1.413 28.035 29.700 -0.420 0.000 1.028 159 E HN 0.274 8.577 8.360 -0.070 0.014 0.487 160 H N -3.153 115.912 119.070 -0.008 0.000 3.237 160 H HA 0.148 nan 4.556 nan 0.000 0.224 160 H C -1.636 173.631 175.328 -0.102 0.000 1.370 160 H CA -0.454 55.567 56.048 -0.044 0.000 1.112 160 H CB 0.989 30.717 29.762 -0.056 0.000 2.482 160 H HN -0.283 7.727 8.280 -0.095 0.213 0.561 161 V N -4.762 115.152 119.914 -0.001 0.000 2.852 161 V HA 0.374 nan 4.120 nan 0.000 0.300 161 V C -1.717 174.515 176.094 0.230 0.000 1.205 161 V CA -1.836 60.469 62.300 0.010 0.000 0.940 161 V CB 2.595 34.186 31.823 -0.387 0.000 1.047 161 V HN -0.740 7.464 8.190 0.024 0.000 0.429 162 T N 5.780 120.444 114.554 0.183 0.000 2.823 162 T HA 0.467 nan 4.350 nan 0.000 0.279 162 T C -1.630 173.006 174.700 -0.107 0.000 0.998 162 T CA -1.076 61.070 62.100 0.077 0.000 0.994 162 T CB 2.219 71.098 68.868 0.019 0.000 0.960 162 T HN 0.622 8.900 8.240 0.137 0.045 0.448 163 L N 6.132 127.143 121.223 -0.353 0.000 2.282 163 L HA 0.387 nan 4.340 nan 0.000 0.287 163 L C -1.954 174.749 176.870 -0.278 0.000 1.075 163 L CA -0.887 53.525 54.840 -0.713 0.000 0.839 163 L CB 0.768 42.251 42.059 -0.960 0.000 1.219 163 L HN 0.586 8.699 8.230 -0.195 0.000 0.434 164 E N 6.623 126.715 120.200 -0.180 0.000 2.283 164 E HA 0.601 nan 4.350 nan 0.000 0.278 164 E C -1.952 174.669 176.600 0.035 0.000 1.027 164 E CA -0.352 56.020 56.400 -0.047 0.000 0.843 164 E CB 1.951 31.634 29.700 -0.028 0.000 1.062 164 E HN 0.580 8.811 8.360 -0.216 0.000 0.401 165 L N 3.643 124.931 121.223 0.108 0.000 2.393 165 L HA 0.722 nan 4.340 nan 0.000 0.260 165 L C -2.437 174.637 176.870 0.341 0.000 1.002 165 L CA -0.548 54.442 54.840 0.250 0.000 0.818 165 L CB 4.674 46.897 42.059 0.274 0.000 1.369 165 L HN 0.505 8.783 8.230 0.080 0.000 0.412 166 N N 1.151 120.082 118.700 0.385 0.000 2.935 166 N HA 0.241 nan 4.740 nan 0.000 0.248 166 N C -3.109 172.195 175.510 -0.343 0.000 1.276 166 N CA 0.544 53.637 53.050 0.071 0.000 0.906 166 N CB 3.438 41.928 38.487 0.006 0.000 1.564 166 N HN 0.312 8.939 8.380 0.412 0.000 0.500 167 S N 1.224 116.386 115.700 -0.896 0.000 2.454 167 S HA 0.439 nan 4.470 nan 0.000 0.306 167 S C 0.031 174.454 174.600 -0.295 0.000 1.100 167 S CA -1.880 55.920 58.200 -0.666 0.000 1.087 167 S CB 1.195 63.817 63.200 -0.964 0.000 1.019 167 S HN 0.473 8.216 8.310 -0.945 0.000 0.480 168 I N 0.916 121.415 120.570 -0.119 0.000 3.637 168 I HA 0.341 nan 4.170 nan 0.000 0.342 168 I C 0.359 176.471 176.117 -0.008 0.000 1.545 168 I CA -1.182 60.092 61.300 -0.044 0.000 1.126 168 I CB -0.242 37.765 38.000 0.011 0.000 1.375 168 I HN 0.340 8.394 8.210 -0.069 0.115 0.467 229 L N 3.530 124.751 121.223 -0.003 0.000 2.305 229 L HA 0.193 nan 4.340 nan 0.000 0.281 229 L C -0.038 176.840 176.870 0.014 0.000 1.085 229 L CA -0.308 54.529 54.840 -0.005 0.000 0.813 229 L CB 0.289 42.334 42.059 -0.023 0.000 1.157 229 L HN -0.341 7.890 8.230 0.001 0.000 0.436 230 D N 2.900 123.309 120.400 0.015 0.000 2.378 230 D HA -0.067 nan 4.640 nan 0.000 0.238 230 D C 0.504 176.826 176.300 0.036 0.000 1.180 230 D CA -0.521 53.493 54.000 0.023 0.000 0.895 230 D CB 1.135 41.947 40.800 0.019 0.000 1.192 230 D HN 0.045 8.420 8.370 0.008 0.000 0.438 231 E N 1.487 121.710 120.200 0.037 0.000 2.055 231 E HA -0.529 nan 4.350 nan 0.000 0.209 231 E C 1.786 178.423 176.600 0.063 0.000 1.036 231 E CA 3.232 59.660 56.400 0.047 0.000 0.849 231 E CB -0.498 29.226 29.700 0.039 0.000 0.767 231 E HN 0.432 8.810 8.360 0.031 0.000 0.461 232 E N 0.337 120.570 120.200 0.054 0.000 2.097 232 E HA -0.305 nan 4.350 nan 0.000 0.196 232 E C 2.485 179.140 176.600 0.093 0.000 1.000 232 E CA 2.866 59.306 56.400 0.065 0.000 0.804 232 E CB -0.504 29.215 29.700 0.033 0.000 0.740 232 E HN 0.331 8.716 8.360 0.041 0.000 0.454 233 S N -0.259 115.481 115.700 0.067 0.000 2.402 233 S HA -0.266 nan 4.470 nan 0.000 0.229 233 S C 2.213 176.903 174.600 0.150 0.000 1.021 233 S CA 2.783 61.034 58.200 0.085 0.000 0.974 233 S CB -0.018 63.198 63.200 0.026 0.000 0.800 233 S HN -0.416 8.184 8.310 0.046 -0.263 0.484 234 R N 1.886 122.462 120.500 0.127 0.000 2.062 234 R HA -0.294 nan 4.340 nan 0.000 0.231 234 R C 1.861 178.283 176.300 0.202 0.000 1.136 234 R CA 2.799 58.996 56.100 0.162 0.000 0.948 234 R CB -0.352 30.014 30.300 0.111 0.000 0.845 234 R HN -0.099 8.120 8.270 0.093 0.108 0.430 235 E N -1.108 119.187 120.200 0.158 0.000 2.118 235 E HA -0.384 nan 4.350 nan 0.000 0.195 235 E C 2.674 179.373 176.600 0.164 0.000 0.992 235 E CA 3.322 59.803 56.400 0.136 0.000 0.804 235 E CB -1.022 28.743 29.700 0.108 0.000 0.741 235 E HN -0.017 8.423 8.360 0.134 0.000 0.458 236 H N 0.207 119.347 119.070 0.116 0.000 2.423 236 H HA -0.217 nan 4.556 nan 0.000 0.297 236 H C 2.057 177.502 175.328 0.196 0.000 1.075 236 H CA 3.377 59.499 56.048 0.124 0.000 1.342 236 H CB 0.683 30.513 29.762 0.114 0.000 1.395 236 H HN -0.432 8.024 8.280 0.312 0.012 0.530 237 F N 0.094 120.121 119.950 0.128 0.000 2.149 237 F HA -0.266 nan 4.527 nan 0.000 0.294 237 F C 0.738 176.563 175.800 0.041 0.000 1.095 237 F CA 1.655 59.706 58.000 0.085 0.000 1.276 237 F CB -0.113 38.946 39.000 0.097 0.000 1.023 237 F HN -0.447 7.991 8.300 0.430 0.120 0.480 238 A N -0.652 122.249 122.820 0.136 0.000 1.859 238 A HA -0.441 nan 4.320 nan 0.000 0.217 238 A C 2.070 179.609 177.584 -0.074 0.000 1.198 238 A CA 3.596 55.629 52.037 -0.006 0.000 0.629 238 A CB -1.088 17.942 19.000 0.051 0.000 0.830 238 A HN 0.697 9.003 8.150 0.260 0.000 0.446 239 G N -3.757 105.011 108.800 -0.053 0.000 2.485 239 G HA2 -0.292 nan 3.960 nan 0.000 0.221 239 G HA3 -0.292 nan 3.960 nan 0.000 0.221 239 G C 1.088 175.897 174.900 -0.151 0.000 1.115 239 G CA 1.817 46.857 45.100 -0.100 0.000 0.751 239 G HN 0.057 8.345 8.290 -0.005 0.000 0.567 240 L N 0.824 121.941 121.223 -0.178 0.000 2.200 240 L HA 0.106 nan 4.340 nan 0.000 0.200 240 L C 1.299 177.988 176.870 -0.301 0.000 1.072 240 L CA 2.371 57.081 54.840 -0.217 0.000 0.787 240 L CB 0.410 42.369 42.059 -0.166 0.000 0.957 240 L HN -0.640 7.335 8.230 -0.147 0.167 0.459 241 C N -0.122 118.971 119.300 -0.346 0.000 2.403 241 C HA -0.440 nan 4.460 nan 0.000 0.279 241 C C 2.387 177.193 174.990 -0.307 0.000 1.269 241 C CA 3.682 62.490 59.018 -0.350 0.000 1.774 241 C CB -2.368 25.267 27.740 -0.176 0.000 1.993 241 C HN 0.537 8.493 8.230 -0.345 0.067 0.496 242 K N -0.390 119.893 120.400 -0.195 0.000 1.980 242 K HA -0.175 nan 4.320 nan 0.000 0.208 242 K C 2.150 178.641 176.600 -0.181 0.000 1.043 242 K CA 2.009 58.210 56.287 -0.143 0.000 0.938 242 K CB -0.926 31.519 32.500 -0.092 0.000 0.724 242 K HN -0.047 8.078 8.250 -0.179 0.017 0.438 243 L N -0.517 120.598 121.223 -0.179 0.000 2.123 243 L HA -0.435 nan 4.340 nan 0.000 0.217 243 L C 2.611 179.358 176.870 -0.204 0.000 1.081 243 L CA 2.924 57.664 54.840 -0.168 0.000 0.772 243 L CB -0.376 41.585 42.059 -0.164 0.000 0.890 243 L HN -0.666 7.463 8.230 -0.170 0.000 0.437 244 L N -2.439 118.598 121.223 -0.310 0.000 1.988 244 L HA -0.350 nan 4.340 nan 0.000 0.207 244 L C 2.316 179.005 176.870 -0.302 0.000 1.071 244 L CA 3.433 58.042 54.840 -0.385 0.000 0.744 244 L CB -1.879 39.746 42.059 -0.724 0.000 0.893 244 L HN -0.103 7.892 8.230 -0.353 0.023 0.433 245 E N -0.894 119.126 120.200 -0.299 0.000 2.048 245 E HA -0.435 nan 4.350 nan 0.000 0.202 245 E C 3.177 179.722 176.600 -0.091 0.000 1.021 245 E CA 3.557 59.880 56.400 -0.129 0.000 0.825 245 E CB -0.520 29.149 29.700 -0.051 0.000 0.756 245 E HN -0.442 7.631 8.360 -0.380 0.059 0.454 246 S N 0.005 115.647 115.700 -0.095 0.000 2.374 246 S HA -0.280 nan 4.470 nan 0.000 0.227 246 S C 1.586 176.144 174.600 -0.070 0.000 1.037 246 S CA 2.631 60.788 58.200 -0.072 0.000 1.024 246 S CB 0.039 63.196 63.200 -0.073 0.000 0.861 246 S HN -0.164 8.078 8.310 -0.114 0.000 0.456 247 A N -1.117 121.648 122.820 -0.092 0.000 2.172 247 A HA -0.049 nan 4.320 nan 0.000 0.216 247 A C 0.026 177.575 177.584 -0.058 0.000 1.154 247 A CA 0.249 52.240 52.037 -0.078 0.000 0.701 247 A CB 0.168 19.111 19.000 -0.096 0.000 0.789 247 A HN -0.237 7.659 8.150 -0.120 0.182 0.465 248 G N -2.442 106.324 108.800 -0.057 0.000 2.160 248 G HA2 -0.396 nan 3.960 nan 0.000 0.244 248 G HA3 -0.396 nan 3.960 nan 0.000 0.244 248 G C -0.582 174.312 174.900 -0.010 0.000 1.022 248 G CA -0.042 45.041 45.100 -0.027 0.000 0.741 248 G HN -0.207 7.839 8.290 -0.074 0.199 0.508 249 I N 1.247 121.793 120.570 -0.040 0.000 2.312 249 I HA -0.021 nan 4.170 nan 0.000 0.290 249 I C -1.255 174.864 176.117 0.004 0.000 1.008 249 I CA -0.619 60.683 61.300 0.004 0.000 1.226 249 I CB 0.824 38.815 38.000 -0.016 0.000 1.371 249 I HN -0.276 7.879 8.210 -0.091 0.000 0.468 250 A N 9.596 132.471 122.820 0.092 0.000 2.410 250 A HA 0.154 nan 4.320 nan 0.000 0.292 250 A C -1.309 176.378 177.584 0.171 0.000 1.232 250 A CA -0.183 51.939 52.037 0.143 0.000 0.893 250 A CB -0.020 19.045 19.000 0.108 0.000 1.131 250 A HN 0.473 8.693 8.150 0.116 0.000 0.530 251 Y N 1.283 121.532 120.300 -0.085 0.000 2.567 251 Y HA 0.847 nan 4.550 nan 0.000 0.333 251 Y C -1.130 174.715 175.900 -0.091 0.000 1.106 251 Y CA -4.397 53.626 58.100 -0.128 0.000 1.157 251 Y CB 1.167 39.530 38.460 -0.161 0.000 1.277 251 Y HN -0.327 8.437 8.280 0.807 0.000 0.490 252 T N 3.629 118.135 114.554 -0.080 0.000 2.890 252 T HA 0.297 nan 4.350 nan 0.000 0.295 252 T C -1.547 173.081 174.700 -0.120 0.000 0.993 252 T CA -0.118 61.886 62.100 -0.160 0.000 0.979 252 T CB 1.100 69.922 68.868 -0.078 0.000 0.967 252 T HN 0.379 8.621 8.240 0.002 0.000 0.441 253 V N 4.877 124.690 119.914 -0.168 0.000 2.387 253 V HA 0.061 nan 4.120 nan 0.000 0.260 253 V C -0.282 175.822 176.094 0.016 0.000 1.054 253 V CA -0.046 62.251 62.300 -0.005 0.000 0.967 253 V CB -0.741 31.102 31.823 0.034 0.000 1.036 253 V HN 0.393 8.416 8.190 -0.278 0.000 0.481 254 N N 9.089 127.812 118.700 0.039 0.000 2.602 254 N HA 0.115 nan 4.740 nan 0.000 0.238 254 N C 0.284 175.809 175.510 0.024 0.000 1.084 254 N CA -1.315 51.745 53.050 0.017 0.000 0.952 254 N CB 0.680 39.172 38.487 0.009 0.000 1.244 254 N HN -0.007 8.413 8.380 0.067 0.000 0.512 255 Q N 5.722 125.533 119.800 0.018 0.000 2.308 255 Q HA -0.263 nan 4.340 nan 0.000 0.209 255 Q C 0.139 176.136 176.000 -0.004 0.000 0.985 255 Q CA 2.250 58.059 55.803 0.010 0.000 0.881 255 Q CB 0.157 28.901 28.738 0.009 0.000 0.917 255 Q HN 0.112 8.390 8.270 0.013 0.000 0.443 256 R N -3.378 117.120 120.500 -0.003 0.000 2.702 256 R HA 0.085 nan 4.340 nan 0.000 0.314 256 R C -0.967 175.328 176.300 -0.009 0.000 1.152 256 R CA -1.153 54.943 56.100 -0.006 0.000 1.097 256 R CB -0.683 29.614 30.300 -0.005 0.000 1.343 256 R HN -0.142 8.076 8.270 -0.000 0.052 0.575 257 L N 2.003 123.220 121.223 -0.009 0.000 2.272 257 L HA 0.185 nan 4.340 nan 0.000 0.284 257 L C -2.003 174.849 176.870 -0.029 0.000 1.045 257 L CA -0.312 54.519 54.840 -0.015 0.000 0.842 257 L CB 0.289 42.348 42.059 -0.000 0.000 1.224 257 L HN -0.252 8.038 8.230 -0.008 -0.065 0.430 258 V N 4.489 124.385 119.914 -0.030 0.000 2.769 258 V HA 0.260 nan 4.120 nan 0.000 0.312 258 V C -0.963 175.102 176.094 -0.048 0.000 1.061 258 V CA -1.485 60.796 62.300 -0.031 0.000 0.931 258 V CB 2.628 34.448 31.823 -0.005 0.000 1.010 258 V HN 0.186 8.362 8.190 -0.024 0.000 0.433 259 R N 4.171 124.623 120.500 -0.079 0.000 2.531 259 R HA 0.134 nan 4.340 nan 0.000 0.260 259 R C 0.489 176.808 176.300 0.032 0.000 1.144 259 R CA -0.401 55.645 56.100 -0.092 0.000 1.171 259 R CB 0.691 30.751 30.300 -0.400 0.000 1.199 259 R HN 0.216 8.442 8.270 -0.073 0.000 0.594 260 G N -0.807 108.033 108.800 0.066 0.000 2.880 260 G HA2 -0.030 nan 3.960 nan 0.000 0.209 260 G HA3 -0.030 nan 3.960 nan 0.000 0.209 260 G C -0.655 174.275 174.900 0.049 0.000 1.157 260 G CA -0.005 45.131 45.100 0.059 0.000 0.779 260 G HN 0.288 8.621 8.290 0.072 0.000 0.539 261 L N -0.942 120.330 121.223 0.083 0.000 2.334 261 L HA 0.175 nan 4.340 nan 0.000 0.270 261 L C -0.470 176.313 176.870 -0.144 0.000 1.018 261 L CA -0.804 53.934 54.840 -0.170 0.000 0.811 261 L CB 1.192 42.840 42.059 -0.685 0.000 1.271 261 L HN -0.844 7.483 8.230 0.254 0.055 0.443 262 D N 0.542 120.800 120.400 -0.237 0.000 2.328 262 D HA 0.073 nan 4.640 nan 0.000 0.221 262 D C 0.033 176.321 176.300 -0.020 0.000 1.072 262 D CA 1.964 55.918 54.000 -0.078 0.000 0.850 262 D CB 0.164 40.947 40.800 -0.029 0.000 0.922 262 D HN 0.227 8.415 8.370 -0.304 0.000 0.516 263 Y N -4.903 115.352 120.300 -0.076 0.000 2.481 263 Y HA 0.113 nan 4.550 nan 0.000 0.258 263 Y C -0.679 175.222 175.900 0.001 0.000 1.103 263 Y CA -2.941 55.103 58.100 -0.094 0.000 1.287 263 Y CB -0.722 37.609 38.460 -0.215 0.000 1.108 263 Y HN -0.553 7.213 8.280 -0.752 0.062 0.529 264 Y N 0.244 120.845 120.300 0.501 0.000 2.652 264 Y HA -0.232 nan 4.550 nan 0.000 0.344 264 Y C 0.449 176.503 175.900 0.257 0.000 1.254 264 Y CA 1.098 59.449 58.100 0.418 0.000 1.480 264 Y CB 0.490 39.118 38.460 0.280 0.000 1.345 264 Y HN -0.509 7.811 8.280 0.068 0.000 0.617 265 N N 0.605 119.545 118.700 0.400 0.000 3.013 265 N HA 0.006 nan 4.740 nan 0.000 0.250 265 N C -0.416 175.182 175.510 0.147 0.000 0.997 265 N CA 0.341 53.525 53.050 0.223 0.000 1.052 265 N CB 1.421 40.007 38.487 0.165 0.000 1.663 265 N HN -0.207 8.372 8.380 0.476 0.087 0.641 266 R N 0.210 120.797 120.500 0.144 0.000 1.966 266 R HA 0.173 nan 4.340 nan 0.000 0.191 266 R C 0.524 176.887 176.300 0.106 0.000 1.542 266 R CA 0.878 57.029 56.100 0.085 0.000 1.210 266 R CB 0.683 31.036 30.300 0.089 0.000 1.039 266 R HN -0.025 8.350 8.270 0.175 0.000 0.476 267 T N 2.036 116.727 114.554 0.229 0.000 2.928 267 T HA 0.077 nan 4.350 nan 0.000 0.305 267 T C -1.187 173.694 174.700 0.302 0.000 1.035 267 T CA 2.429 64.714 62.100 0.310 0.000 1.145 267 T CB 0.059 69.152 68.868 0.376 0.000 0.963 267 T HN -0.064 8.331 8.240 0.258 0.000 0.545 268 V N 6.160 126.241 119.914 0.279 0.000 2.577 268 V HA 0.699 nan 4.120 nan 0.000 0.294 268 V C -2.251 173.990 176.094 0.246 0.000 1.052 268 V CA -0.188 62.191 62.300 0.131 0.000 0.891 268 V CB 2.388 34.195 31.823 -0.027 0.000 1.017 268 V HN 0.513 8.891 8.190 0.312 0.000 0.436 269 F N 3.867 123.831 119.950 0.024 0.000 2.643 269 F HA 1.033 nan 4.527 nan 0.000 0.314 269 F C -3.035 172.770 175.800 0.009 0.000 1.096 269 F CA -2.372 55.632 58.000 0.008 0.000 0.953 269 F CB 3.776 42.779 39.000 0.004 0.000 1.345 269 F HN 0.872 9.026 8.300 -0.063 0.108 0.468 270 E N -4.382 115.829 120.200 0.019 0.000 2.390 270 E HA 0.516 nan 4.350 nan 0.000 0.280 270 E C -2.263 174.312 176.600 -0.042 0.000 0.992 270 E CA -1.225 55.163 56.400 -0.020 0.000 0.790 270 E CB 3.657 33.345 29.700 -0.020 0.000 1.248 270 E HN 0.551 8.961 8.360 0.083 0.000 0.447 271 W N -0.347 121.030 121.300 0.128 0.000 2.329 271 W HA 0.337 nan 4.660 nan 0.000 0.312 271 W C -0.870 175.622 176.519 -0.045 0.000 1.054 271 W CA -0.743 56.636 57.345 0.057 0.000 1.245 271 W CB 1.367 30.854 29.460 0.046 0.000 1.255 271 W HN 0.736 9.005 8.180 0.342 0.116 0.436 272 V N 4.550 124.535 119.914 0.118 0.000 2.667 272 V HA 0.776 nan 4.120 nan 0.000 0.308 272 V C -1.563 174.547 176.094 0.027 0.000 1.048 272 V CA -2.289 60.040 62.300 0.049 0.000 0.928 272 V CB 2.280 34.116 31.823 0.022 0.000 1.004 272 V HN 0.930 9.111 8.190 0.095 0.066 0.444 273 T N 3.570 118.124 114.554 -0.000 0.000 2.861 273 T HA 0.544 nan 4.350 nan 0.000 0.287 273 T C 0.288 174.989 174.700 0.003 0.000 1.003 273 T CA -1.553 60.545 62.100 -0.003 0.000 0.977 273 T CB 2.074 70.918 68.868 -0.040 0.000 0.996 273 T HN 0.524 8.761 8.240 -0.004 0.000 0.448 274 N N 7.804 126.517 118.700 0.021 0.000 2.409 274 N HA 0.017 nan 4.740 nan 0.000 0.179 274 N C 0.857 176.368 175.510 0.002 0.000 1.032 274 N CA 2.064 55.123 53.050 0.016 0.000 0.898 274 N CB -0.082 38.424 38.487 0.032 0.000 0.971 274 N HN 0.590 8.996 8.380 0.044 0.000 0.441 275 S N -1.235 114.457 115.700 -0.012 0.000 2.561 275 S HA -0.039 nan 4.470 nan 0.000 0.225 275 S C 0.278 174.858 174.600 -0.033 0.000 0.977 275 S CA 0.319 58.499 58.200 -0.035 0.000 0.926 275 S CB 0.537 63.688 63.200 -0.082 0.000 0.769 275 S HN -0.455 7.850 8.310 -0.008 0.000 0.533 276 L N -0.644 120.562 121.223 -0.027 0.000 3.371 276 L HA -0.194 nan 4.340 nan 0.000 0.501 276 L C -0.085 176.768 176.870 -0.029 0.000 1.313 276 L CA 0.192 55.018 54.840 -0.023 0.000 0.898 276 L CB -2.889 39.161 42.059 -0.016 0.000 1.769 276 L HN -0.561 7.574 8.230 -0.023 0.081 0.816 277 G N -2.147 106.626 108.800 -0.045 0.000 2.394 277 G HA2 -0.232 nan 3.960 nan 0.000 0.214 277 G HA3 -0.232 nan 3.960 nan 0.000 0.214 277 G C -0.313 174.566 174.900 -0.035 0.000 1.176 277 G CA 0.735 45.799 45.100 -0.059 0.000 0.786 277 G HN 0.524 8.785 8.290 -0.048 0.000 0.533 278 S N 0.257 115.938 115.700 -0.030 0.000 2.561 278 S HA 0.270 nan 4.470 nan 0.000 0.282 278 S C 0.154 174.749 174.600 -0.009 0.000 1.123 278 S CA -0.873 57.322 58.200 -0.010 0.000 1.011 278 S CB 0.858 nan 63.200 nan 0.000 1.244 278 S HN -0.552 7.735 8.310 -0.038 0.000 0.503 279 Q N 0.731 120.522 119.800 -0.016 0.000 2.945 279 Q HA 0.082 nan 4.340 nan 0.000 0.323 279 Q C 0.633 176.621 176.000 -0.019 0.000 1.188 279 Q CA -1.141 54.645 55.803 -0.028 0.000 0.929 279 Q CB -1.612 27.097 28.738 -0.048 0.000 1.531 279 Q HN 0.038 8.299 8.270 -0.015 0.000 0.444 280 G N 1.040 109.831 108.800 -0.014 0.000 3.329 280 G HA2 -0.420 nan 3.960 nan 0.000 0.220 280 G HA3 -0.420 nan 3.960 nan 0.000 0.220 280 G C -0.688 174.211 174.900 -0.001 0.000 1.358 280 G CA 1.015 46.109 45.100 -0.009 0.000 0.856 280 G HN 0.447 8.631 8.290 -0.015 0.097 0.551 281 T N 4.892 119.450 114.554 0.005 0.000 2.856 281 T HA 0.337 nan 4.350 nan 0.000 0.292 281 T C -0.064 174.657 174.700 0.034 0.000 0.980 281 T CA 1.168 63.286 62.100 0.029 0.000 1.091 281 T CB 0.842 69.729 68.868 0.032 0.000 0.936 281 T HN -0.530 7.614 8.240 -0.002 0.095 0.503 282 V N 4.921 124.873 119.914 0.062 0.000 2.806 282 V HA 0.254 nan 4.120 nan 0.000 0.239 282 V C -1.359 174.839 176.094 0.173 0.000 1.113 282 V CA 1.837 64.170 62.300 0.054 0.000 1.137 282 V CB 2.190 33.968 31.823 -0.076 0.000 0.865 282 V HN 0.685 8.931 8.190 0.094 0.000 0.482 283 C N -2.586 116.883 119.300 0.283 0.000 2.712 283 C HA 0.858 nan 4.460 nan 0.000 0.308 283 C C -2.388 172.802 174.990 0.333 0.000 1.201 283 C CA -1.806 57.482 59.018 0.450 0.000 1.554 283 C CB 2.706 30.892 27.740 0.743 0.000 2.117 283 C HN -0.650 7.740 8.230 0.266 0.000 0.480 284 A N 4.762 127.737 122.820 0.257 0.000 2.577 284 A HA 0.856 nan 4.320 nan 0.000 0.297 284 A C -2.654 174.915 177.584 -0.026 0.000 1.060 284 A CA -0.349 51.691 52.037 0.004 0.000 0.697 284 A CB 3.000 22.018 19.000 0.029 0.000 1.281 284 A HN 0.450 8.825 8.150 0.376 0.000 0.402 285 G N -0.849 107.707 108.800 -0.407 0.000 2.490 285 G HA2 0.757 nan 3.960 nan 0.000 0.308 285 G HA3 0.757 nan 3.960 nan 0.000 0.308 285 G C -2.609 172.147 174.900 -0.240 0.000 1.286 285 G CA 0.308 45.329 45.100 -0.131 0.000 0.825 285 G HN 0.723 8.606 8.290 -0.679 0.000 0.479 286 G N -3.273 105.758 108.800 0.386 0.000 2.321 286 G HA2 0.339 nan 3.960 nan 0.000 0.296 286 G HA3 0.339 nan 3.960 nan 0.000 0.296 286 G C -2.860 172.481 174.900 0.735 0.000 1.287 286 G CA 0.557 45.961 45.100 0.506 0.000 0.846 286 G HN -0.141 8.538 8.290 0.650 0.000 0.508 287 R N 0.845 121.701 120.500 0.593 0.000 2.517 287 R HA 0.689 nan 4.340 nan 0.000 0.250 287 R C -0.964 175.625 176.300 0.481 0.000 1.213 287 R CA -1.289 55.032 56.100 0.369 0.000 1.146 287 R CB 2.283 32.726 30.300 0.239 0.000 1.279 287 R HN 0.476 9.055 8.270 0.515 0.000 0.597 288 Y N -4.675 115.751 120.300 0.210 0.000 2.835 288 Y HA 0.105 nan 4.550 nan 0.000 0.260 288 Y C -2.010 173.923 175.900 0.055 0.000 0.927 288 Y CA -1.130 57.033 58.100 0.106 0.000 1.405 288 Y CB -1.478 36.937 38.460 -0.076 0.000 1.146 288 Y HN -0.041 8.158 8.280 -0.072 0.037 0.486 289 D N 2.761 123.212 120.400 0.084 0.000 2.144 289 D HA -0.221 nan 4.640 nan 0.000 0.200 289 D C 1.714 178.053 176.300 0.064 0.000 0.978 289 D CA 3.884 57.906 54.000 0.038 0.000 0.833 289 D CB 0.108 40.917 40.800 0.015 0.000 0.961 289 D HN 0.247 9.046 8.370 0.100 -0.368 0.470 290 G N -2.097 106.755 108.800 0.087 0.000 2.511 290 G HA2 -0.141 nan 3.960 nan 0.000 0.217 290 G HA3 -0.141 nan 3.960 nan 0.000 0.217 290 G C 1.097 176.027 174.900 0.050 0.000 1.133 290 G CA 0.780 45.917 45.100 0.063 0.000 0.792 290 G HN 0.132 8.488 8.290 0.110 0.000 0.539 291 L N 1.349 122.618 121.223 0.077 0.000 2.189 291 L HA -0.342 nan 4.340 nan 0.000 0.214 291 L C 1.365 178.203 176.870 -0.054 0.000 1.097 291 L CA 2.581 57.424 54.840 0.007 0.000 0.764 291 L CB 0.040 42.056 42.059 -0.071 0.000 0.900 291 L HN -0.545 7.771 8.230 0.143 0.000 0.436 292 V N -5.795 114.084 119.914 -0.059 0.000 2.427 292 V HA -0.448 nan 4.120 nan 0.000 0.248 292 V C 1.722 177.772 176.094 -0.073 0.000 1.051 292 V CA 3.075 65.306 62.300 -0.115 0.000 1.048 292 V CB -1.088 30.651 31.823 -0.140 0.000 0.666 292 V HN -0.283 7.870 8.190 -0.012 0.030 0.456 293 E N 0.653 120.829 120.200 -0.039 0.000 2.028 293 E HA -0.364 nan 4.350 nan 0.000 0.190 293 E C 2.369 178.950 176.600 -0.031 0.000 0.984 293 E CA 3.071 59.454 56.400 -0.029 0.000 0.800 293 E CB -0.280 29.414 29.700 -0.010 0.000 0.758 293 E HN -0.346 7.991 8.360 -0.024 0.009 0.448 294 Q N 0.706 120.493 119.800 -0.021 0.000 2.077 294 Q HA -0.295 nan 4.340 nan 0.000 0.206 294 Q C 2.201 178.178 176.000 -0.037 0.000 0.989 294 Q CA 3.132 58.924 55.803 -0.019 0.000 0.853 294 Q CB 0.017 28.754 28.738 -0.002 0.000 0.907 294 Q HN -0.132 8.131 8.270 -0.012 0.000 0.418 295 L N -6.168 115.020 121.223 -0.058 0.000 2.610 295 L HA -0.163 nan 4.340 nan 0.000 0.232 295 L C 0.255 177.081 176.870 -0.073 0.000 1.149 295 L CA 0.360 55.154 54.840 -0.075 0.000 0.872 295 L CB -0.165 41.830 42.059 -0.106 0.000 0.992 295 L HN -0.328 7.864 8.230 -0.062 0.000 0.447 296 G N -3.486 105.276 108.800 -0.063 0.000 2.141 296 G HA2 -0.195 nan 3.960 nan 0.000 0.164 296 G HA3 -0.195 nan 3.960 nan 0.000 0.164 296 G C -0.437 174.423 174.900 -0.068 0.000 1.009 296 G CA -0.347 44.715 45.100 -0.062 0.000 0.677 296 G HN -0.097 7.935 8.290 -0.056 0.224 0.508 297 G N -0.920 107.840 108.800 -0.067 0.000 2.605 297 G HA2 0.198 nan 3.960 nan 0.000 0.296 297 G HA3 0.198 nan 3.960 nan 0.000 0.296 297 G C -1.980 172.890 174.900 -0.049 0.000 1.304 297 G CA -1.206 43.855 45.100 -0.065 0.000 0.941 297 G HN -0.178 7.983 8.290 -0.065 0.091 0.475 298 R N -1.273 119.200 120.500 -0.045 0.000 2.585 298 R HA -0.211 nan 4.340 nan 0.000 0.275 298 R C -0.024 176.295 176.300 0.031 0.000 1.018 298 R CA 0.535 56.631 56.100 -0.006 0.000 1.072 298 R CB -0.213 30.097 30.300 0.017 0.000 0.953 298 R HN 0.168 8.396 8.270 -0.069 0.000 0.419 299 A N 5.314 128.150 122.820 0.027 0.000 2.540 299 A HA 0.052 nan 4.320 nan 0.000 0.239 299 A C -1.228 176.381 177.584 0.043 0.000 1.061 299 A CA 0.806 52.858 52.037 0.025 0.000 0.758 299 A CB 0.889 19.903 19.000 0.023 0.000 0.991 299 A HN 0.384 8.645 8.150 0.021 -0.098 0.502 300 T N 4.729 119.298 114.554 0.026 0.000 2.885 300 T HA 0.298 nan 4.350 nan 0.000 0.322 300 T C -3.217 171.499 174.700 0.026 0.000 1.387 300 T CA -1.160 60.961 62.100 0.034 0.000 1.041 300 T CB 2.672 71.565 68.868 0.041 0.000 1.287 300 T HN -0.066 8.180 8.240 0.011 0.000 0.491 301 P HA 0.361 nan 4.420 nan 0.000 0.278 301 P C -2.351 174.966 177.300 0.028 0.000 1.266 301 P CA -1.196 61.914 63.100 0.017 0.000 0.807 301 P CB 1.182 32.893 31.700 0.019 0.000 1.094 302 A N -2.510 120.250 122.820 -0.100 0.000 2.604 302 A HA 0.890 nan 4.320 nan 0.000 0.295 302 A C -2.526 174.671 177.584 -0.646 0.000 1.067 302 A CA -0.410 51.501 52.037 -0.209 0.000 0.683 302 A CB 3.162 22.121 19.000 -0.069 0.000 1.281 302 A HN -0.167 8.142 8.150 -0.142 -0.244 0.407 303 V N -5.764 113.879 119.914 -0.451 0.000 3.147 303 V HA 0.772 nan 4.120 nan 0.000 0.299 303 V C -1.800 174.389 176.094 0.158 0.000 1.302 303 V CA -1.883 60.316 62.300 -0.169 0.000 1.015 303 V CB 3.726 35.602 31.823 0.088 0.000 1.086 303 V HN 0.281 8.340 8.190 -0.219 0.000 0.437 304 G N -0.122 108.964 108.800 0.477 0.000 2.428 304 G HA2 0.886 nan 3.960 nan 0.000 0.304 304 G HA3 0.886 nan 3.960 nan 0.000 0.304 304 G C -3.515 171.774 174.900 0.649 0.000 1.303 304 G CA 0.805 46.213 45.100 0.514 0.000 0.825 304 G HN -0.087 8.541 8.290 0.564 0.000 0.484 305 F N -6.022 114.163 119.950 0.391 0.000 2.770 305 F HA 0.902 nan 4.527 nan 0.000 0.313 305 F C -3.264 172.727 175.800 0.319 0.000 1.154 305 F CA -1.735 56.449 58.000 0.306 0.000 0.923 305 F CB 2.431 41.604 39.000 0.287 0.000 1.301 305 F HN 0.176 8.375 8.300 -0.169 0.000 0.449 306 A N -1.982 120.980 122.820 0.236 0.000 2.475 306 A HA 0.895 nan 4.320 nan 0.000 0.301 306 A C -2.699 175.100 177.584 0.359 0.000 1.059 306 A CA -1.152 51.004 52.037 0.199 0.000 0.710 306 A CB 3.377 22.549 19.000 0.287 0.000 1.288 306 A HN 0.841 9.218 8.150 0.377 0.000 0.408 307 M N 1.449 121.250 119.600 0.336 0.000 2.393 307 M HA 0.565 nan 4.480 nan 0.000 0.316 307 M C -0.889 175.547 176.300 0.228 0.000 1.087 307 M CA -1.508 53.990 55.300 0.330 0.000 0.937 307 M CB 4.567 37.385 32.600 0.364 0.000 1.668 307 M HN 0.912 9.255 8.290 0.262 0.104 0.438 308 G N 2.713 111.617 108.800 0.172 0.000 2.530 308 G HA2 0.317 nan 3.960 nan 0.000 0.313 308 G HA3 0.317 nan 3.960 nan 0.000 0.313 308 G C -0.442 174.535 174.900 0.129 0.000 0.971 308 G CA -0.528 44.661 45.100 0.149 0.000 1.237 308 G HN 0.934 9.323 8.290 0.164 0.000 0.446 309 L N 5.536 126.863 121.223 0.174 0.000 2.129 309 L HA -0.558 nan 4.340 nan 0.000 0.212 309 L C 1.860 178.727 176.870 -0.005 0.000 1.087 309 L CA 3.490 58.366 54.840 0.060 0.000 0.757 309 L CB -0.284 41.899 42.059 0.207 0.000 0.896 309 L HN -0.285 8.098 8.230 0.256 0.000 0.434 310 E N -1.821 118.543 120.200 0.272 0.000 2.106 310 E HA -0.316 nan 4.350 nan 0.000 0.192 310 E C 2.533 179.180 176.600 0.077 0.000 0.984 310 E CA 3.597 60.157 56.400 0.268 0.000 0.806 310 E CB -0.752 29.164 29.700 0.360 0.000 0.750 310 E HN 0.256 8.814 8.360 0.357 0.016 0.458 311 R N -0.200 120.344 120.500 0.074 0.000 2.062 311 R HA -0.290 nan 4.340 nan 0.000 0.231 311 R C 2.320 178.573 176.300 -0.079 0.000 1.136 311 R CA 2.964 59.074 56.100 0.017 0.000 0.948 311 R CB -0.231 30.085 30.300 0.026 0.000 0.845 311 R HN -0.542 7.784 8.270 0.116 0.014 0.430 312 L N -0.057 121.098 121.223 -0.113 0.000 1.970 312 L HA -0.385 nan 4.340 nan 0.000 0.212 312 L C 1.620 178.313 176.870 -0.295 0.000 1.071 312 L CA 3.743 58.474 54.840 -0.181 0.000 0.751 312 L CB -0.114 41.847 42.059 -0.163 0.000 0.889 312 L HN 0.107 8.297 8.230 -0.067 0.000 0.432 313 V N -1.037 118.599 119.914 -0.463 0.000 2.380 313 V HA -0.530 nan 4.120 nan 0.000 0.251 313 V C 2.190 178.060 176.094 -0.373 0.000 1.063 313 V CA 4.340 66.262 62.300 -0.631 0.000 1.055 313 V CB -0.983 30.122 31.823 -1.196 0.000 0.657 313 V HN -0.052 7.737 8.190 -0.495 0.105 0.455 314 L N -1.763 119.328 121.223 -0.221 0.000 2.027 314 L HA -0.375 nan 4.340 nan 0.000 0.206 314 L C 2.186 178.971 176.870 -0.140 0.000 1.074 314 L CA 3.032 57.800 54.840 -0.121 0.000 0.745 314 L CB -0.275 41.766 42.059 -0.030 0.000 0.898 314 L HN -0.303 7.611 8.230 -0.194 0.199 0.433 315 L N -0.713 120.419 121.223 -0.152 0.000 1.970 315 L HA -0.372 nan 4.340 nan 0.000 0.212 315 L C 1.798 178.560 176.870 -0.180 0.000 1.071 315 L CA 3.464 58.211 54.840 -0.156 0.000 0.751 315 L CB -0.657 41.310 42.059 -0.153 0.000 0.889 315 L HN 0.147 8.110 8.230 -0.151 0.176 0.432 316 V N -1.137 118.644 119.914 -0.221 0.000 2.282 316 V HA -0.632 nan 4.120 nan 0.000 0.249 316 V C 2.339 178.295 176.094 -0.231 0.000 1.057 316 V CA 4.537 66.690 62.300 -0.246 0.000 1.032 316 V CB -0.916 30.662 31.823 -0.408 0.000 0.645 316 V HN 0.420 8.463 8.190 -0.245 0.000 0.447 317 Q N -2.013 117.639 119.800 -0.247 0.000 2.291 317 Q HA -0.327 nan 4.340 nan 0.000 0.206 317 Q C 1.730 177.669 176.000 -0.102 0.000 0.976 317 Q CA 2.696 58.400 55.803 -0.165 0.000 0.875 317 Q CB -0.296 28.357 28.738 -0.143 0.000 0.927 317 Q HN -0.026 8.074 8.270 -0.283 0.000 0.450 318 A N -1.496 121.254 122.820 -0.117 0.000 1.887 318 A HA -0.050 nan 4.320 nan 0.000 0.212 318 A C 1.349 178.858 177.584 -0.125 0.000 1.198 318 A CA 2.001 53.975 52.037 -0.105 0.000 0.628 318 A CB 0.611 19.542 19.000 -0.115 0.000 0.847 318 A HN -0.385 7.513 8.150 -0.142 0.167 0.449 319 V N -1.244 118.567 119.914 -0.172 0.000 3.078 319 V HA -0.192 nan 4.120 nan 0.000 0.265 319 V C 0.099 176.160 176.094 -0.055 0.000 1.122 319 V CA 1.818 63.999 62.300 -0.199 0.000 1.141 319 V CB -0.210 31.442 31.823 -0.285 0.000 0.735 319 V HN 0.368 8.452 8.190 -0.176 0.000 0.498 320 N N -4.861 113.823 118.700 -0.027 0.000 2.805 320 N HA 0.267 nan 4.740 nan 0.000 0.216 320 N C -2.786 172.758 175.510 0.058 0.000 1.447 320 N CA -1.661 51.411 53.050 0.037 0.000 0.785 320 N CB -1.099 37.443 38.487 0.093 0.000 1.458 320 N HN -0.464 7.829 8.380 -0.058 0.052 0.547 321 P HA -0.250 nan 4.420 nan 0.000 0.225 321 P C -0.480 176.856 177.300 0.061 0.000 1.141 321 P CA 2.049 65.168 63.100 0.032 0.000 0.774 321 P CB -0.174 31.534 31.700 0.014 0.000 0.760 322 E N -2.469 117.778 120.200 0.078 0.000 2.006 322 E HA -0.127 nan 4.350 nan 0.000 0.192 322 E C 0.614 177.290 176.600 0.127 0.000 0.993 322 E CA 1.352 57.798 56.400 0.077 0.000 0.808 322 E CB 0.034 29.773 29.700 0.064 0.000 0.764 322 E HN -0.289 7.970 8.360 0.075 0.146 0.449 323 F N 1.001 120.942 119.950 -0.015 0.000 2.548 323 F HA -0.261 nan 4.527 nan 0.000 0.403 323 F C -0.372 175.417 175.800 -0.019 0.000 1.004 323 F CA 1.421 59.409 58.000 -0.021 0.000 1.177 323 F CB 0.015 38.994 39.000 -0.035 0.000 0.974 323 F HN -0.647 7.813 8.300 0.267 0.000 0.541 324 K N 5.285 125.884 120.400 0.332 0.000 2.234 324 K HA 0.836 nan 4.320 nan 0.000 0.263 324 K C -2.487 174.212 176.600 0.165 0.000 1.006 324 K CA -1.545 54.886 56.287 0.240 0.000 0.854 324 K CB 3.041 35.606 32.500 0.108 0.000 1.497 324 K HN 0.021 8.307 8.250 0.060 0.000 0.417 325 A N -1.247 121.642 122.820 0.116 0.000 2.524 325 A HA 0.303 nan 4.320 nan 0.000 0.286 325 A C -1.703 175.909 177.584 0.047 0.000 1.203 325 A CA -0.705 51.374 52.037 0.071 0.000 0.736 325 A CB 1.500 20.575 19.000 0.125 0.000 1.322 325 A HN 0.027 8.246 8.150 0.114 0.000 0.424 326 D N 1.765 122.185 120.400 0.034 0.000 2.548 326 D HA -0.024 nan 4.640 nan 0.000 0.231 326 D C -0.510 175.828 176.300 0.064 0.000 1.142 326 D CA -0.772 53.251 54.000 0.037 0.000 0.866 326 D CB -0.339 40.481 40.800 0.034 0.000 1.190 326 D HN 0.100 8.486 8.370 0.027 0.000 0.469 327 P HA 0.102 nan 4.420 nan 0.000 0.282 327 P C -0.475 176.896 177.300 0.117 0.000 1.286 327 P CA -0.577 62.582 63.100 0.099 0.000 0.777 327 P CB 1.001 32.762 31.700 0.101 0.000 1.184 328 V N -3.187 116.829 119.914 0.170 0.000 2.270 328 V HA -0.093 nan 4.120 nan 0.000 0.245 328 V C 0.818 176.988 176.094 0.126 0.000 1.043 328 V CA 2.153 64.564 62.300 0.184 0.000 1.014 328 V CB -0.106 31.934 31.823 0.361 0.000 0.645 328 V HN 0.190 8.496 8.190 0.194 0.000 0.447 329 V N -3.267 116.753 119.914 0.175 0.000 2.864 329 V HA 0.176 nan 4.120 nan 0.000 0.314 329 V C -0.948 175.223 176.094 0.129 0.000 1.073 329 V CA -1.402 60.975 62.300 0.128 0.000 0.956 329 V CB 2.535 34.459 31.823 0.168 0.000 1.023 329 V HN -0.846 7.493 8.190 0.249 0.000 0.435 330 D N 2.428 122.884 120.400 0.094 0.000 2.735 330 D HA 0.267 nan 4.640 nan 0.000 0.267 330 D C -0.232 176.132 176.300 0.107 0.000 1.081 330 D CA 1.644 55.697 54.000 0.087 0.000 0.980 330 D CB 2.207 43.041 40.800 0.056 0.000 1.129 330 D HN 0.851 9.157 8.370 0.070 0.107 0.459 331 I N -1.708 118.918 120.570 0.093 0.000 2.404 331 I HA 0.294 nan 4.170 nan 0.000 0.293 331 I C -2.343 173.852 176.117 0.129 0.000 0.992 331 I CA -1.064 60.299 61.300 0.105 0.000 1.149 331 I CB 2.208 40.239 38.000 0.052 0.000 1.315 331 I HN -0.613 7.636 8.210 0.065 0.000 0.446 332 Y N 7.993 128.321 120.300 0.046 0.000 2.328 332 Y HA 0.380 nan 4.550 nan 0.000 0.337 332 Y C -1.929 173.973 175.900 0.002 0.000 0.966 332 Y CA -2.110 56.003 58.100 0.022 0.000 1.136 332 Y CB 2.905 41.422 38.460 0.094 0.000 1.170 332 Y HN -0.177 8.271 8.280 0.280 0.000 0.470 333 L N 9.399 130.360 121.223 -0.437 0.000 2.401 333 L HA 0.221 nan 4.340 nan 0.000 0.283 333 L C -1.440 175.250 176.870 -0.300 0.000 1.151 333 L CA -1.381 53.287 54.840 -0.287 0.000 0.942 333 L CB -1.281 40.611 42.059 -0.278 0.000 1.283 333 L HN 0.384 8.108 8.230 -0.660 0.109 0.442 334 V N 7.167 127.041 119.914 -0.067 0.000 2.843 334 V HA 0.161 nan 4.120 nan 0.000 0.305 334 V C -1.138 174.930 176.094 -0.044 0.000 1.065 334 V CA 0.559 62.834 62.300 -0.042 0.000 1.116 334 V CB 0.276 32.063 31.823 -0.060 0.000 0.968 334 V HN -0.200 8.010 8.190 0.033 0.000 0.487 335 A N 6.571 129.342 122.820 -0.081 0.000 2.583 335 A HA 0.514 nan 4.320 nan 0.000 0.298 335 A C -2.498 174.995 177.584 -0.153 0.000 1.055 335 A CA 0.079 52.076 52.037 -0.067 0.000 0.714 335 A CB 2.264 21.209 19.000 -0.092 0.000 1.277 335 A HN 0.020 8.362 8.150 -0.131 -0.270 0.406 336 S N 1.855 117.479 115.700 -0.127 0.000 2.611 336 S HA 0.206 nan 4.470 nan 0.000 0.270 336 S C -1.601 172.950 174.600 -0.082 0.000 1.131 336 S CA -0.745 57.340 58.200 -0.192 0.000 0.826 336 S CB 1.529 64.442 63.200 -0.478 0.000 1.095 336 S HN 0.278 8.570 8.310 -0.030 0.000 0.461 337 G N -2.787 105.969 108.800 -0.073 0.000 2.525 337 G HA2 -0.258 nan 3.960 nan 0.000 0.685 337 G HA3 -0.258 nan 3.960 nan 0.000 0.685 337 G C -1.296 173.597 174.900 -0.011 0.000 1.290 337 G CA -0.626 44.463 45.100 -0.019 0.000 0.915 337 G HN -0.222 8.008 8.290 -0.100 0.000 0.548 338 A N 0.195 123.017 122.820 0.002 0.000 2.666 338 A HA -0.288 nan 4.320 nan 0.000 0.289 338 A C -0.230 177.354 177.584 0.001 0.000 1.478 338 A CA 1.323 53.361 52.037 0.002 0.000 1.079 338 A CB -1.419 17.586 19.000 0.008 0.000 1.015 338 A HN -0.044 8.446 8.150 0.010 -0.334 0.582 339 D N 0.833 121.230 120.400 -0.004 0.000 3.099 339 D HA -0.299 nan 4.640 nan 0.000 0.213 339 D C 0.839 177.136 176.300 -0.005 0.000 1.121 339 D CA 0.869 54.867 54.000 -0.003 0.000 0.951 339 D CB -0.300 40.499 40.800 -0.001 0.000 1.102 339 D HN 0.154 8.520 8.370 -0.007 0.000 0.423 340 T N -2.321 112.227 114.554 -0.009 0.000 2.569 340 T HA -0.427 nan 4.350 nan 0.000 0.263 340 T C 1.681 176.372 174.700 -0.015 0.000 1.074 340 T CA 2.973 65.066 62.100 -0.011 0.000 1.176 340 T CB -0.308 68.549 68.868 -0.020 0.000 0.863 340 T HN -0.363 7.837 8.240 -0.012 0.033 0.410 341 Q N 2.208 121.997 119.800 -0.018 0.000 2.188 341 Q HA -0.527 nan 4.340 nan 0.000 0.217 341 Q C 1.915 177.917 176.000 0.003 0.000 1.018 341 Q CA 3.487 59.286 55.803 -0.007 0.000 0.910 341 Q CB -0.507 28.244 28.738 0.021 0.000 0.979 341 Q HN 0.413 8.670 8.270 -0.022 0.000 0.413 342 S N -1.017 114.685 115.700 0.003 0.000 2.359 342 S HA -0.353 nan 4.470 nan 0.000 0.224 342 S C 1.931 176.529 174.600 -0.004 0.000 1.035 342 S CA 2.687 60.889 58.200 0.002 0.000 1.018 342 S CB -0.370 62.830 63.200 -0.000 0.000 0.876 342 S HN -0.212 8.088 8.310 0.001 0.011 0.448 343 A N 0.140 122.956 122.820 -0.007 0.000 1.877 343 A HA -0.226 nan 4.320 nan 0.000 0.216 343 A C 1.493 179.065 177.584 -0.019 0.000 1.186 343 A CA 2.749 54.780 52.037 -0.010 0.000 0.620 343 A CB -0.863 18.133 19.000 -0.007 0.000 0.822 343 A HN 0.109 8.256 8.150 -0.006 0.000 0.443 344 A N -1.316 121.488 122.820 -0.027 0.000 1.917 344 A HA -0.390 nan 4.320 nan 0.000 0.219 344 A C 2.127 179.676 177.584 -0.058 0.000 1.182 344 A CA 3.045 55.052 52.037 -0.050 0.000 0.633 344 A CB -0.799 18.156 19.000 -0.075 0.000 0.819 344 A HN -0.243 7.719 8.150 -0.023 0.174 0.448 345 M N -2.408 117.170 119.600 -0.036 0.000 2.254 345 M HA -0.314 nan 4.480 nan 0.000 0.265 345 M C 1.860 178.147 176.300 -0.023 0.000 1.066 345 M CA 3.197 58.482 55.300 -0.024 0.000 1.123 345 M CB 0.104 32.716 32.600 0.019 0.000 1.388 345 M HN -0.051 8.227 8.290 -0.020 0.000 0.425 346 A N 0.686 123.495 122.820 -0.018 0.000 1.858 346 A HA -0.304 nan 4.320 nan 0.000 0.216 346 A C 1.687 179.258 177.584 -0.022 0.000 1.190 346 A CA 3.168 55.195 52.037 -0.016 0.000 0.617 346 A CB -0.990 18.002 19.000 -0.013 0.000 0.827 346 A HN -0.505 7.522 8.150 -0.016 0.114 0.443 347 L N -0.965 120.242 121.223 -0.026 0.000 1.970 347 L HA -0.397 nan 4.340 nan 0.000 0.212 347 L C 1.728 178.578 176.870 -0.033 0.000 1.071 347 L CA 2.501 57.324 54.840 -0.028 0.000 0.751 347 L CB -0.963 41.078 42.059 -0.030 0.000 0.889 347 L HN -0.111 8.103 8.230 -0.027 0.000 0.432 348 A N -1.707 121.085 122.820 -0.046 0.000 1.915 348 A HA -0.486 nan 4.320 nan 0.000 0.220 348 A C 2.153 179.713 177.584 -0.040 0.000 1.198 348 A CA 3.390 55.394 52.037 -0.056 0.000 0.647 348 A CB -1.153 17.797 19.000 -0.083 0.000 0.825 348 A HN -0.202 7.916 8.150 -0.052 0.000 0.456 349 E N -2.244 117.937 120.200 -0.031 0.000 2.049 349 E HA -0.400 nan 4.350 nan 0.000 0.198 349 E C 2.522 179.111 176.600 -0.020 0.000 1.007 349 E CA 2.925 59.312 56.400 -0.023 0.000 0.809 349 E CB -0.433 29.256 29.700 -0.017 0.000 0.749 349 E HN -0.243 8.098 8.360 -0.031 0.000 0.450 350 R N -0.644 119.845 120.500 -0.019 0.000 2.097 350 R HA -0.318 nan 4.340 nan 0.000 0.236 350 R C 2.525 178.816 176.300 -0.015 0.000 1.135 350 R CA 3.193 59.283 56.100 -0.016 0.000 0.934 350 R CB -0.099 30.191 30.300 -0.017 0.000 0.846 350 R HN -0.602 7.655 8.270 -0.020 0.000 0.431 351 L N -2.625 118.587 121.223 -0.019 0.000 2.129 351 L HA -0.421 nan 4.340 nan 0.000 0.212 351 L C 2.430 179.292 176.870 -0.012 0.000 1.087 351 L CA 2.919 57.750 54.840 -0.015 0.000 0.757 351 L CB -0.798 41.250 42.059 -0.018 0.000 0.896 351 L HN 0.169 8.385 8.230 -0.023 0.000 0.434 352 R N -2.267 118.223 120.500 -0.016 0.000 2.096 352 R HA -0.341 nan 4.340 nan 0.000 0.235 352 R C 1.429 177.724 176.300 -0.008 0.000 1.127 352 R CA 3.352 59.444 56.100 -0.014 0.000 0.968 352 R CB -0.415 29.875 30.300 -0.018 0.000 0.861 352 R HN -0.209 7.926 8.270 -0.021 0.123 0.440 353 D N -2.068 118.328 120.400 -0.008 0.000 2.123 353 D HA -0.038 nan 4.640 nan 0.000 0.200 353 D C 1.373 177.672 176.300 -0.002 0.000 0.976 353 D CA 2.046 56.044 54.000 -0.004 0.000 0.831 353 D CB -0.075 40.722 40.800 -0.005 0.000 0.974 353 D HN -0.518 7.757 8.370 -0.010 0.089 0.469 354 E N -1.396 118.803 120.200 -0.003 0.000 2.106 354 E HA -0.188 nan 4.350 nan 0.000 0.192 354 E C 0.772 177.374 176.600 0.004 0.000 0.984 354 E CA 2.239 58.639 56.400 0.000 0.000 0.806 354 E CB 0.814 30.512 29.700 -0.002 0.000 0.750 354 E HN -0.582 7.774 8.360 -0.005 0.000 0.458 355 L N -0.836 120.389 121.223 0.003 0.000 2.506 355 L HA 0.459 nan 4.340 nan 0.000 0.247 355 L C -2.229 174.644 176.870 0.005 0.000 1.141 355 L CA -2.639 52.205 54.840 0.007 0.000 0.973 355 L CB 0.201 42.265 42.059 0.009 0.000 1.319 355 L HN -0.175 7.936 8.230 -0.000 0.118 0.455 356 P HA 0.104 nan 4.420 nan 0.000 0.279 356 P C 0.309 177.613 177.300 0.006 0.000 1.239 356 P CA 0.267 63.369 63.100 0.004 0.000 0.789 356 P CB 0.291 31.994 31.700 0.004 0.000 0.933 357 G N 0.739 109.543 108.800 0.006 0.000 2.213 357 G HA2 -0.345 nan 3.960 nan 0.000 0.236 357 G HA3 -0.345 nan 3.960 nan 0.000 0.236 357 G C -1.157 173.748 174.900 0.010 0.000 0.991 357 G CA -0.122 44.983 45.100 0.008 0.000 0.629 357 G HN 0.385 8.677 8.290 0.004 0.000 0.517 358 V N 1.638 121.557 119.914 0.009 0.000 2.481 358 V HA 0.099 nan 4.120 nan 0.000 0.286 358 V C -0.424 175.674 176.094 0.006 0.000 1.042 358 V CA -1.037 61.270 62.300 0.012 0.000 0.928 358 V CB 0.317 32.148 31.823 0.014 0.000 0.986 358 V HN -0.683 7.430 8.190 0.006 0.081 0.462 359 K N 6.945 127.351 120.400 0.010 0.000 2.250 359 K HA 0.245 nan 4.320 nan 0.000 0.280 359 K C -1.776 174.820 176.600 -0.007 0.000 1.098 359 K CA -1.102 55.184 56.287 -0.001 0.000 0.916 359 K CB 0.381 32.886 32.500 0.009 0.000 1.209 359 K HN 0.512 9.179 8.250 0.019 -0.406 0.461 360 L N 4.977 126.180 121.223 -0.032 0.000 2.325 360 L HA 0.670 nan 4.340 nan 0.000 0.281 360 L C -2.061 174.739 176.870 -0.116 0.000 1.004 360 L CA -1.428 53.380 54.840 -0.053 0.000 0.823 360 L CB 2.422 44.453 42.059 -0.047 0.000 1.236 360 L HN 0.446 8.654 8.230 -0.037 0.000 0.415 361 M N 7.933 127.431 119.600 -0.171 0.000 2.149 361 M HA 0.437 nan 4.480 nan 0.000 0.342 361 M C -1.835 174.164 176.300 -0.502 0.000 1.068 361 M CA -0.914 54.212 55.300 -0.289 0.000 0.991 361 M CB 3.392 35.803 32.600 -0.316 0.000 1.596 361 M HN 0.414 8.633 8.290 -0.118 0.000 0.439 362 T N 8.547 122.837 114.554 -0.439 0.000 2.737 362 T HA 0.021 nan 4.350 nan 0.000 0.296 362 T C -0.173 174.029 174.700 -0.830 0.000 0.922 362 T CA 0.199 61.946 62.100 -0.588 0.000 1.079 362 T CB -0.678 67.926 68.868 -0.439 0.000 0.892 362 T HN 0.344 8.409 8.240 -0.292 0.000 0.514 363 N N 6.835 124.987 118.700 -0.912 0.000 2.407 363 N HA -0.257 nan 4.740 nan 0.000 0.250 363 N C -0.633 174.546 175.510 -0.552 0.000 1.236 363 N CA 1.090 53.813 53.050 -0.546 0.000 0.879 363 N CB 0.886 39.243 38.487 -0.216 0.000 1.088 363 N HN -0.055 7.751 8.380 -0.956 0.000 0.450 364 H N 3.850 122.910 119.070 -0.015 0.000 2.821 364 H HA 0.157 nan 4.556 nan 0.000 0.373 364 H C 0.171 175.504 175.328 0.008 0.000 1.165 364 H CA -0.339 55.697 56.048 -0.019 0.000 1.154 364 H CB 3.003 32.751 29.762 -0.024 0.000 1.765 364 H HN 0.309 8.626 8.280 0.061 0.000 0.549 365 G N 2.281 111.172 108.800 0.152 0.000 2.438 365 G HA2 -0.361 nan 3.960 nan 0.000 0.272 365 G HA3 -0.361 nan 3.960 nan 0.000 0.272 365 G C 0.527 175.449 174.900 0.036 0.000 0.991 365 G CA -0.310 44.835 45.100 0.075 0.000 1.348 365 G HN 0.476 8.880 8.290 0.190 0.000 0.483 366 G N 1.235 110.038 108.800 0.003 0.000 2.581 366 G HA2 -0.370 nan 3.960 nan 0.000 0.289 366 G HA3 -0.370 nan 3.960 nan 0.000 0.289 366 G C -0.861 174.012 174.900 -0.045 0.000 1.303 366 G CA -0.397 44.683 45.100 -0.033 0.000 0.931 366 G HN 0.079 8.373 8.290 0.006 0.000 0.555 367 G N -3.054 105.709 108.800 -0.062 0.000 3.367 367 G HA2 -0.271 nan 3.960 nan 0.000 0.686 367 G HA3 -0.271 nan 3.960 nan 0.000 0.686 367 G C -2.243 172.578 174.900 -0.133 0.000 1.146 367 G CA -0.680 44.382 45.100 -0.063 0.000 0.913 367 G HN 0.020 8.273 8.290 -0.061 0.000 0.554 368 N N -0.856 117.792 118.700 -0.088 0.000 2.371 368 N HA -0.015 nan 4.740 nan 0.000 0.243 368 N C 1.081 176.549 175.510 -0.071 0.000 1.287 368 N CA -0.735 52.251 53.050 -0.106 0.000 0.911 368 N CB 0.440 38.935 38.487 0.015 0.000 1.142 368 N HN -0.183 8.172 8.380 -0.040 0.000 0.451 369 F N 0.433 120.400 119.950 0.028 0.000 2.111 369 F HA -0.504 nan 4.527 nan 0.000 0.300 369 F C 1.747 177.630 175.800 0.139 0.000 1.088 369 F CA 5.138 63.150 58.000 0.020 0.000 1.243 369 F CB -0.197 38.926 39.000 0.205 0.000 0.996 369 F HN 0.360 8.626 8.300 -0.056 0.000 0.483 370 K N -1.162 119.480 120.400 0.404 0.000 2.009 370 K HA -0.412 nan 4.320 nan 0.000 0.210 370 K C 2.160 178.878 176.600 0.196 0.000 1.049 370 K CA 3.405 59.886 56.287 0.323 0.000 0.929 370 K CB -0.856 31.761 32.500 0.194 0.000 0.714 370 K HN -0.467 8.050 8.250 0.359 -0.052 0.440 371 K N -0.494 119.966 120.400 0.100 0.000 2.020 371 K HA -0.440 nan 4.320 nan 0.000 0.212 371 K C 2.683 179.286 176.600 0.005 0.000 1.050 371 K CA 3.543 59.853 56.287 0.038 0.000 0.929 371 K CB -0.242 32.266 32.500 0.013 0.000 0.714 371 K HN 0.248 8.943 8.250 0.099 -0.385 0.443 372 Q N -1.757 118.020 119.800 -0.038 0.000 2.124 372 Q HA -0.313 nan 4.340 nan 0.000 0.202 372 Q C 2.808 178.705 176.000 -0.171 0.000 0.977 372 Q CA 2.976 58.726 55.803 -0.088 0.000 0.850 372 Q CB -0.066 28.592 28.738 -0.134 0.000 0.901 372 Q HN 0.055 8.299 8.270 -0.043 0.000 0.429 373 F N -0.401 119.595 119.950 0.076 0.000 2.186 373 F HA -0.334 nan 4.527 nan 0.000 0.299 373 F C 1.895 177.667 175.800 -0.047 0.000 1.090 373 F CA 2.880 60.903 58.000 0.037 0.000 1.307 373 F CB -0.650 38.394 39.000 0.073 0.000 1.019 373 F HN 0.431 8.514 8.300 0.000 0.217 0.489 374 A N -0.794 122.087 122.820 0.101 0.000 1.897 374 A HA -0.273 nan 4.320 nan 0.000 0.215 374 A C 1.953 179.460 177.584 -0.129 0.000 1.181 374 A CA 3.048 55.083 52.037 -0.003 0.000 0.620 374 A CB -0.694 18.302 19.000 -0.007 0.000 0.821 374 A HN 0.549 8.771 8.150 0.120 0.000 0.443 375 R N -1.374 119.016 120.500 -0.184 0.000 2.091 375 R HA -0.422 nan 4.340 nan 0.000 0.238 375 R C 2.180 178.210 176.300 -0.449 0.000 1.136 375 R CA 3.416 59.332 56.100 -0.308 0.000 0.959 375 R CB -0.198 29.999 30.300 -0.172 0.000 0.856 375 R HN 0.010 8.206 8.270 -0.123 0.000 0.437 376 A N -1.393 121.104 122.820 -0.538 0.000 1.978 376 A HA -0.255 nan 4.320 nan 0.000 0.220 376 A C 1.466 179.008 177.584 -0.070 0.000 1.170 376 A CA 3.474 55.274 52.037 -0.395 0.000 0.636 376 A CB -1.073 17.819 19.000 -0.180 0.000 0.810 376 A HN 0.039 7.896 8.150 -0.482 0.004 0.448 377 D N -1.857 118.489 120.400 -0.090 0.000 2.117 377 D HA -0.208 nan 4.640 nan 0.000 0.198 377 D C 2.257 178.478 176.300 -0.131 0.000 0.982 377 D CA 2.727 56.693 54.000 -0.057 0.000 0.828 377 D CB -0.614 40.159 40.800 -0.045 0.000 0.967 377 D HN -0.729 7.451 8.370 -0.106 0.126 0.464 378 K N -1.300 118.921 120.400 -0.298 0.000 2.074 378 K HA -0.268 nan 4.320 nan 0.000 0.209 378 K C 1.963 178.277 176.600 -0.477 0.000 1.048 378 K CA 2.556 58.555 56.287 -0.479 0.000 0.926 378 K CB -0.116 31.904 32.500 -0.800 0.000 0.713 378 K HN 0.034 8.015 8.250 -0.312 0.082 0.444 379 W N -4.094 117.179 121.300 -0.044 0.000 2.436 379 W HA -0.145 nan 4.660 nan 0.000 0.284 379 W C 0.360 176.888 176.519 0.016 0.000 1.225 379 W CA 0.476 57.822 57.345 0.002 0.000 1.271 379 W CB 0.985 30.461 29.460 0.027 0.000 1.114 379 W HN -0.492 7.376 8.180 -0.508 0.007 0.559 380 G N -4.645 104.252 108.800 0.163 0.000 2.207 380 G HA2 -0.427 nan 3.960 nan 0.000 0.216 380 G HA3 -0.427 nan 3.960 nan 0.000 0.216 380 G C -1.022 173.967 174.900 0.148 0.000 1.053 380 G CA -0.567 44.604 45.100 0.119 0.000 0.764 380 G HN -0.870 7.326 8.290 0.092 0.149 0.495 381 A N -1.572 121.355 122.820 0.178 0.000 2.450 381 A HA 0.014 nan 4.320 nan 0.000 0.255 381 A C -0.130 177.535 177.584 0.135 0.000 1.096 381 A CA -0.055 52.093 52.037 0.185 0.000 0.778 381 A CB 0.522 19.670 19.000 0.246 0.000 1.031 381 A HN 0.043 8.300 8.150 0.179 0.000 0.494 382 R N 2.139 122.708 120.500 0.115 0.000 2.066 382 R HA 0.070 nan 4.340 nan 0.000 0.224 382 R C 0.137 176.495 176.300 0.098 0.000 1.122 382 R CA 1.306 57.458 56.100 0.087 0.000 0.974 382 R CB 0.637 30.978 30.300 0.069 0.000 0.871 382 R HN 0.387 8.630 8.270 0.117 0.097 0.435 383 V N -4.213 115.769 119.914 0.113 0.000 3.096 383 V HA 0.723 nan 4.120 nan 0.000 0.319 383 V C -1.787 174.411 176.094 0.174 0.000 1.103 383 V CA -2.211 60.162 62.300 0.122 0.000 1.016 383 V CB 2.663 34.545 31.823 0.099 0.000 1.090 383 V HN -0.558 7.701 8.190 0.114 0.000 0.449 384 A N 0.671 123.608 122.820 0.195 0.000 2.375 384 A HA 0.619 nan 4.320 nan 0.000 0.295 384 A C -2.387 175.310 177.584 0.189 0.000 1.066 384 A CA -1.043 51.146 52.037 0.254 0.000 0.722 384 A CB 2.832 22.088 19.000 0.426 0.000 1.206 384 A HN 0.357 8.608 8.150 0.167 0.000 0.435 385 V N 6.534 126.525 119.914 0.128 0.000 2.284 385 V HA 0.397 nan 4.120 nan 0.000 0.260 385 V C -0.531 175.615 176.094 0.087 0.000 1.084 385 V CA -0.295 62.056 62.300 0.084 0.000 0.894 385 V CB -0.298 31.546 31.823 0.034 0.000 1.119 385 V HN -0.225 8.031 8.190 0.111 0.000 0.484 386 V N 7.330 127.326 119.914 0.136 0.000 3.185 386 V HA 0.123 nan 4.120 nan 0.000 0.305 386 V C -1.170 174.992 176.094 0.113 0.000 1.090 386 V CA -0.493 61.903 62.300 0.159 0.000 1.107 386 V CB 1.236 33.200 31.823 0.235 0.000 1.061 386 V HN 0.013 8.293 8.190 0.151 0.000 0.480 387 L N 2.269 123.574 121.223 0.137 0.000 2.635 387 L HA 0.215 nan 4.340 nan 0.000 0.251 387 L C -0.882 176.057 176.870 0.115 0.000 1.056 387 L CA -0.074 54.820 54.840 0.091 0.000 0.936 387 L CB 2.126 44.206 42.059 0.036 0.000 1.162 387 L HN -0.022 8.333 8.230 0.208 0.000 0.481 388 G N 2.270 111.161 108.800 0.150 0.000 2.531 388 G HA2 0.234 nan 3.960 nan 0.000 0.281 388 G HA3 0.234 nan 3.960 nan 0.000 0.281 388 G C -0.446 174.506 174.900 0.087 0.000 1.382 388 G CA -1.220 43.977 45.100 0.162 0.000 1.045 388 G HN -0.260 8.423 8.290 0.138 -0.311 0.533 389 E N -0.557 119.688 120.200 0.075 0.000 2.077 389 E HA -0.363 nan 4.350 nan 0.000 0.193 389 E C 2.659 179.283 176.600 0.039 0.000 0.989 389 E CA 4.452 60.879 56.400 0.046 0.000 0.800 389 E CB -0.316 29.408 29.700 0.040 0.000 0.746 389 E HN 0.473 8.889 8.360 0.093 0.000 0.452 390 S N -0.878 114.849 115.700 0.045 0.000 2.365 390 S HA -0.408 nan 4.470 nan 0.000 0.221 390 S C 1.981 176.598 174.600 0.028 0.000 1.037 390 S CA 3.349 61.569 58.200 0.034 0.000 1.060 390 S CB -0.358 62.863 63.200 0.034 0.000 0.974 390 S HN 0.038 8.383 8.310 0.058 0.000 0.427 391 E N 0.154 120.374 120.200 0.034 0.000 2.187 391 E HA -0.322 nan 4.350 nan 0.000 0.199 391 E C 1.977 178.587 176.600 0.018 0.000 1.004 391 E CA 2.934 59.350 56.400 0.026 0.000 0.813 391 E CB -0.724 28.997 29.700 0.036 0.000 0.736 391 E HN -0.026 8.361 8.360 0.046 0.000 0.468 392 V N -0.851 119.075 119.914 0.021 0.000 2.270 392 V HA -0.309 nan 4.120 nan 0.000 0.245 392 V C 2.452 178.552 176.094 0.009 0.000 1.043 392 V CA 4.163 66.471 62.300 0.013 0.000 1.014 392 V CB -0.886 30.946 31.823 0.015 0.000 0.645 392 V HN -0.620 7.460 8.190 0.029 0.127 0.447 393 A N -0.686 122.142 122.820 0.012 0.000 2.067 393 A HA -0.202 nan 4.320 nan 0.000 0.219 393 A C 1.280 178.868 177.584 0.007 0.000 1.158 393 A CA 2.799 54.842 52.037 0.009 0.000 0.661 393 A CB -0.386 18.621 19.000 0.011 0.000 0.801 393 A HN 0.242 8.402 8.150 0.016 0.000 0.452 394 N N -4.607 114.098 118.700 0.008 0.000 2.336 394 N HA 0.048 nan 4.740 nan 0.000 0.189 394 N C 0.329 175.840 175.510 0.001 0.000 1.113 394 N CA -0.416 52.637 53.050 0.005 0.000 0.858 394 N CB 0.457 38.948 38.487 0.007 0.000 0.970 394 N HN -0.159 8.100 8.380 0.011 0.128 0.471 395 G N 0.447 109.246 108.800 -0.001 0.000 2.179 395 G HA2 -0.325 nan 3.960 nan 0.000 0.257 395 G HA3 -0.325 nan 3.960 nan 0.000 0.257 395 G C -0.817 174.076 174.900 -0.011 0.000 1.010 395 G CA 1.161 46.258 45.100 -0.006 0.000 0.736 395 G HN -0.375 7.738 8.290 0.002 0.178 0.513 396 T N -3.776 110.774 114.554 -0.007 0.000 2.841 396 T HA 0.950 nan 4.350 nan 0.000 0.276 396 T C -1.769 172.927 174.700 -0.006 0.000 1.003 396 T CA -2.759 59.334 62.100 -0.011 0.000 0.995 396 T CB 3.066 71.931 68.868 -0.006 0.000 1.260 396 T HN -0.310 7.895 8.240 -0.000 0.035 0.581 397 A N -0.550 122.266 122.820 -0.007 0.000 2.485 397 A HA 0.312 nan 4.320 nan 0.000 0.285 397 A C -1.416 176.178 177.584 0.017 0.000 1.045 397 A CA -0.163 51.878 52.037 0.007 0.000 0.792 397 A CB 2.689 21.686 19.000 -0.006 0.000 1.307 397 A HN 0.607 8.747 8.150 -0.016 0.000 0.406 398 V N 5.176 125.113 119.914 0.039 0.000 2.485 398 V HA 0.048 nan 4.120 nan 0.000 0.287 398 V C -0.755 175.381 176.094 0.069 0.000 1.022 398 V CA 1.282 63.611 62.300 0.049 0.000 1.067 398 V CB 0.109 31.963 31.823 0.051 0.000 0.967 398 V HN 0.350 8.568 8.190 0.046 0.000 0.479 399 V N 8.877 128.833 119.914 0.070 0.000 2.304 399 V HA 0.322 nan 4.120 nan 0.000 0.269 399 V C -1.427 174.718 176.094 0.085 0.000 1.036 399 V CA -1.409 60.944 62.300 0.088 0.000 0.840 399 V CB -0.325 31.560 31.823 0.103 0.000 1.036 399 V HN 0.910 9.035 8.190 0.064 0.103 0.466 400 K N 8.337 128.798 120.400 0.101 0.000 2.185 400 K HA 0.338 nan 4.320 nan 0.000 0.269 400 K C -2.238 174.406 176.600 0.072 0.000 0.987 400 K CA -1.447 54.882 56.287 0.070 0.000 0.865 400 K CB 2.980 35.522 32.500 0.069 0.000 1.090 400 K HN 0.498 8.829 8.250 0.134 0.000 0.450 401 D N 6.741 127.162 120.400 0.036 0.000 2.380 401 D HA 0.272 nan 4.640 nan 0.000 0.230 401 D C 0.822 177.133 176.300 0.019 0.000 1.154 401 D CA -1.695 52.326 54.000 0.035 0.000 0.859 401 D CB 0.480 41.291 40.800 0.019 0.000 1.045 401 D HN -0.184 8.195 8.370 0.015 0.000 0.495 402 L N 4.397 125.646 121.223 0.043 0.000 2.265 402 L HA -0.306 nan 4.340 nan 0.000 0.215 402 L C 1.024 177.898 176.870 0.006 0.000 1.117 402 L CA 2.425 57.281 54.840 0.028 0.000 0.782 402 L CB -0.464 41.641 42.059 0.076 0.000 0.914 402 L HN 0.615 8.887 8.230 0.071 0.000 0.441 403 R N -3.174 117.333 120.500 0.011 0.000 2.062 403 R HA -0.157 nan 4.340 nan 0.000 0.229 403 R C 1.089 177.383 176.300 -0.011 0.000 1.128 403 R CA 2.168 58.269 56.100 0.002 0.000 0.960 403 R CB 0.316 30.621 30.300 0.008 0.000 0.855 403 R HN 0.188 8.688 8.270 0.021 -0.217 0.432 404 S N -3.867 111.824 115.700 -0.015 0.000 2.497 404 S HA 0.171 nan 4.470 nan 0.000 0.218 404 S C 1.253 175.831 174.600 -0.038 0.000 1.023 404 S CA 0.019 58.205 58.200 -0.023 0.000 0.913 404 S CB 1.835 65.024 63.200 -0.018 0.000 0.800 404 S HN -0.625 7.884 8.310 -0.009 -0.205 0.505 405 G N 2.010 110.781 108.800 -0.047 0.000 2.176 405 G HA2 -0.385 nan 3.960 nan 0.000 0.253 405 G HA3 -0.385 nan 3.960 nan 0.000 0.253 405 G C -1.624 173.233 174.900 -0.071 0.000 0.979 405 G CA 0.080 45.131 45.100 -0.081 0.000 0.641 405 G HN 0.438 8.610 8.290 -0.035 0.097 0.530 406 E N 0.813 120.988 120.200 -0.042 0.000 2.159 406 E HA -0.142 nan 4.350 nan 0.000 0.272 406 E C -0.926 175.664 176.600 -0.018 0.000 1.138 406 E CA -0.677 55.704 56.400 -0.031 0.000 0.915 406 E CB -0.924 28.763 29.700 -0.021 0.000 1.028 406 E HN -0.288 7.983 8.360 -0.033 0.069 0.423 407 Q N 3.333 123.118 119.800 -0.025 0.000 2.290 407 Q HA 0.398 nan 4.340 nan 0.000 0.259 407 Q C -0.861 175.145 176.000 0.009 0.000 0.941 407 Q CA -1.318 54.482 55.803 -0.004 0.000 0.912 407 Q CB 1.111 29.836 28.738 -0.022 0.000 1.244 407 Q HN 0.074 8.320 8.270 -0.040 0.000 0.441 408 T N 2.412 116.987 114.554 0.036 0.000 2.841 408 T HA 0.355 nan 4.350 nan 0.000 0.283 408 T C -1.519 173.214 174.700 0.055 0.000 1.000 408 T CA -1.632 60.497 62.100 0.048 0.000 0.977 408 T CB 2.316 71.230 68.868 0.077 0.000 0.979 408 T HN 0.434 8.704 8.240 0.050 0.000 0.446 409 A N 7.023 129.867 122.820 0.039 0.000 2.396 409 A HA 0.466 nan 4.320 nan 0.000 0.279 409 A C -0.787 176.811 177.584 0.023 0.000 1.165 409 A CA -0.167 51.886 52.037 0.027 0.000 0.824 409 A CB 0.378 19.388 19.000 0.017 0.000 1.100 409 A HN 0.304 8.473 8.150 0.032 0.000 0.516 410 V N 2.768 122.676 119.914 -0.009 0.000 2.919 410 V HA 0.233 nan 4.120 nan 0.000 0.316 410 V C -0.941 175.099 176.094 -0.090 0.000 1.077 410 V CA -1.652 60.597 62.300 -0.085 0.000 0.977 410 V CB 3.873 35.549 31.823 -0.245 0.000 1.039 410 V HN 0.008 8.195 8.190 -0.005 0.000 0.441 411 A N 1.453 124.207 122.820 -0.111 0.000 2.354 411 A HA 0.267 nan 4.320 nan 0.000 0.269 411 A C 0.918 178.444 177.584 -0.096 0.000 1.109 411 A CA -0.478 51.514 52.037 -0.075 0.000 0.800 411 A CB 0.644 19.610 19.000 -0.056 0.000 1.045 411 A HN 0.084 8.151 8.150 -0.138 0.000 0.489 412 Q N 4.223 123.986 119.800 -0.062 0.000 2.112 412 Q HA -0.518 nan 4.340 nan 0.000 0.206 412 Q C 2.073 178.038 176.000 -0.058 0.000 0.987 412 Q CA 4.167 59.937 55.803 -0.056 0.000 0.858 412 Q CB 0.047 28.764 28.738 -0.034 0.000 0.905 412 Q HN 0.127 8.370 8.270 -0.045 0.000 0.420 413 D N -3.062 117.309 120.400 -0.049 0.000 2.263 413 D HA -0.179 nan 4.640 nan 0.000 0.208 413 D C 1.374 177.643 176.300 -0.053 0.000 0.971 413 D CA 2.541 56.518 54.000 -0.039 0.000 0.867 413 D CB -0.436 40.347 40.800 -0.027 0.000 0.929 413 D HN 0.425 8.769 8.370 -0.044 0.000 0.492 414 S N -1.493 114.149 115.700 -0.097 0.000 2.497 414 S HA 0.121 nan 4.470 nan 0.000 0.218 414 S C 1.431 175.886 174.600 -0.241 0.000 1.023 414 S CA 0.880 58.990 58.200 -0.148 0.000 0.913 414 S CB 0.951 64.043 63.200 -0.180 0.000 0.800 414 S HN -0.447 7.634 8.310 -0.106 0.165 0.505 415 V N 2.344 122.123 119.914 -0.224 0.000 2.313 415 V HA -0.544 nan 4.120 nan 0.000 0.253 415 V C 1.188 177.250 176.094 -0.053 0.000 1.070 415 V CA 4.095 66.293 62.300 -0.170 0.000 1.057 415 V CB -1.093 30.681 31.823 -0.083 0.000 0.653 415 V HN -0.053 7.931 8.190 -0.176 0.101 0.450 416 A N -2.402 120.399 122.820 -0.031 0.000 1.892 416 A HA -0.435 nan 4.320 nan 0.000 0.218 416 A C 1.658 179.268 177.584 0.043 0.000 1.188 416 A CA 3.427 55.468 52.037 0.007 0.000 0.631 416 A CB -1.139 17.862 19.000 0.001 0.000 0.822 416 A HN -0.108 8.002 8.150 -0.048 0.011 0.447 417 A N -1.535 121.320 122.820 0.058 0.000 1.877 417 A HA -0.366 nan 4.320 nan 0.000 0.216 417 A C 2.125 179.825 177.584 0.193 0.000 1.186 417 A CA 2.990 55.097 52.037 0.117 0.000 0.620 417 A CB -1.104 17.982 19.000 0.144 0.000 0.822 417 A HN -0.293 7.872 8.150 0.024 0.000 0.443 418 H N -0.954 118.121 119.070 0.009 0.000 2.319 418 H HA -0.401 nan 4.556 nan 0.000 0.299 418 H C 2.704 178.040 175.328 0.013 0.000 1.092 418 H CA 2.881 58.936 56.048 0.011 0.000 1.302 418 H CB 0.059 29.828 29.762 0.012 0.000 1.373 418 H HN -0.631 7.803 8.280 0.256 0.000 0.497 419 L N -1.245 120.068 121.223 0.150 0.000 2.042 419 L HA -0.451 nan 4.340 nan 0.000 0.210 419 L C 1.812 178.720 176.870 0.063 0.000 1.076 419 L CA 3.342 58.234 54.840 0.087 0.000 0.749 419 L CB -0.375 41.721 42.059 0.062 0.000 0.893 419 L HN 0.574 8.889 8.230 0.142 0.000 0.432 420 R N -1.866 118.670 120.500 0.059 0.000 2.105 420 R HA -0.390 nan 4.340 nan 0.000 0.239 420 R C 2.525 178.845 176.300 0.032 0.000 1.135 420 R CA 3.970 60.094 56.100 0.040 0.000 0.967 420 R CB -0.204 30.118 30.300 0.037 0.000 0.861 420 R HN 0.112 8.352 8.270 0.070 0.072 0.442 421 T N 1.761 116.337 114.554 0.036 0.000 2.732 421 T HA -0.184 nan 4.350 nan 0.000 0.261 421 T C 2.014 176.721 174.700 0.011 0.000 1.040 421 T CA 4.115 66.222 62.100 0.012 0.000 1.145 421 T CB -0.325 68.535 68.868 -0.013 0.000 0.866 421 T HN -0.333 7.832 8.240 0.056 0.109 0.427 422 L N -1.216 120.021 121.223 0.023 0.000 2.189 422 L HA -0.258 nan 4.340 nan 0.000 0.214 422 L C 1.884 178.769 176.870 0.025 0.000 1.097 422 L CA 2.518 57.373 54.840 0.024 0.000 0.764 422 L CB -0.435 41.650 42.059 0.043 0.000 0.900 422 L HN 0.308 8.394 8.230 0.038 0.166 0.436 423 L N -5.220 116.019 121.223 0.028 0.000 2.347 423 L HA 0.018 nan 4.340 nan 0.000 0.196 423 L C 0.388 177.268 176.870 0.017 0.000 1.072 423 L CA 0.851 55.706 54.840 0.026 0.000 0.817 423 L CB 1.166 43.244 42.059 0.031 0.000 1.029 423 L HN -0.067 8.145 8.230 0.030 0.036 0.478 424 G N 0.000 108.809 108.800 0.014 0.000 5.446 424 G HA2 0.000 nan 3.960 nan 0.000 0.244 424 G HA3 0.000 nan 3.960 nan 0.000 0.244 424 G CA 0.000 45.105 45.100 0.008 0.000 0.502 424 G HN 0.000 8.301 8.290 0.018 0.000 0.925