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 1qlg_1_A DATA FIRST_RESID 29 DATA SEQUENCE KLSDPYHFTV NAAAETEPVD TAGDAADDPA IWLDPKNPQN SKLITTNKKS DATA SEQUENCE GLAVYSLEGK MLHSYHTGKL NNVDIRYDFP LNGKKVDIAA ASNRSEGKNT DATA SEQUENCE IEIYAIDGKN GTLQSITDPN RPIASAIDEV YGFSLYHSQK TGKYYAMVTG DATA SEQUENCE KEGEFEQYEL NADKNGYISG KKVRAFKMNS QTEGMAADDE YGSLYIAEED DATA SEQUENCE EAIWKFSAEP DGGSNGTVID RADGRHLTPD IEGLTIYYAA DGKGYLLASS DATA SEQUENCE QGNSSYAIYE RQGQNKYVAD FQITDGPETD GTSDTDGIDV LGFGLGPEYP DATA SEQUENCE FGLFVAQNGE NIDHGQKANQ NFKMVPWERI ADKIGFHPQV NKQVDPRKMT DATA SEQUENCE DRS 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.514 176.600 -0.143 0.000 0.988 29 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 29 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 30 L N 3.461 124.552 121.223 -0.221 0.000 2.439 30 L HA 0.166 4.418 4.340 -0.147 0.000 0.269 30 L C 1.003 177.767 176.870 -0.178 0.000 1.179 30 L CA 0.453 55.081 54.840 -0.354 0.000 0.828 30 L CB 0.754 42.468 42.059 -0.576 0.000 1.106 30 L HN 0.308 nan 8.230 nan 0.000 0.467 31 S N 0.254 115.893 115.700 -0.102 0.000 2.608 31 S HA 0.315 4.697 4.470 -0.147 0.000 0.261 31 S C -0.362 174.318 174.600 0.132 0.000 1.314 31 S CA -0.753 57.477 58.200 0.049 0.000 0.992 31 S CB 1.034 64.301 63.200 0.113 0.000 0.935 31 S HN 0.575 nan 8.310 nan 0.000 0.564 32 D N 1.613 122.096 120.400 0.139 0.000 2.440 32 D HA 0.485 5.037 4.640 -0.147 0.000 0.252 32 D C -2.111 174.257 176.300 0.113 0.000 1.180 32 D CA -1.402 52.714 54.000 0.194 0.000 0.894 32 D CB 1.082 41.989 40.800 0.178 0.000 1.111 32 D HN 0.506 nan 8.370 nan 0.000 0.544 33 P HA 0.353 nan 4.420 nan 0.000 0.281 33 P C -1.345 175.967 177.300 0.020 0.000 1.281 33 P CA -0.586 62.555 63.100 0.068 0.000 0.811 33 P CB 1.178 32.812 31.700 -0.109 0.000 1.154 34 Y N 0.369 120.570 120.300 -0.166 0.000 2.315 34 Y HA 0.286 4.748 4.550 -0.147 0.000 0.324 34 Y C -0.537 175.271 175.900 -0.153 0.000 1.062 34 Y CA -0.597 57.400 58.100 -0.172 0.000 1.159 34 Y CB 0.879 39.290 38.460 -0.081 0.000 1.145 34 Y HN 0.364 nan 8.280 nan 0.000 0.442 35 H N 6.059 124.951 119.070 -0.297 0.000 2.567 35 H HA 0.658 5.126 4.556 -0.147 0.000 0.345 35 H C -0.925 174.256 175.328 -0.246 0.000 1.169 35 H CA -0.540 55.380 56.048 -0.213 0.000 1.227 35 H CB 2.180 31.866 29.762 -0.126 0.000 1.607 35 H HN 0.611 nan 8.280 nan 0.000 0.534 36 F N -1.284 118.618 119.950 -0.079 0.000 2.831 36 F HA 0.585 5.024 4.527 -0.146 0.000 0.318 36 F C -1.187 174.630 175.800 0.028 0.000 1.174 36 F CA -1.023 56.914 58.000 -0.106 0.000 0.918 36 F CB 1.555 40.447 39.000 -0.180 0.000 1.364 36 F HN 0.599 nan 8.300 nan 0.000 0.475 37 T N -0.265 114.399 114.554 0.185 0.000 2.883 37 T HA 0.815 5.077 4.350 -0.147 0.000 0.301 37 T C -1.015 173.790 174.700 0.175 0.000 1.158 37 T CA -0.260 61.905 62.100 0.108 0.000 1.007 37 T CB 1.366 70.278 68.868 0.073 0.000 1.186 37 T HN 1.905 nan 8.240 nan 0.000 0.499 38 V N -1.269 118.727 119.914 0.136 0.000 3.182 38 V HA 0.833 4.865 4.120 -0.147 0.000 0.308 38 V C -1.610 174.539 176.094 0.092 0.000 1.240 38 V CA -1.223 61.131 62.300 0.089 0.000 1.063 38 V CB 2.152 33.986 31.823 0.019 0.000 1.076 38 V HN 0.943 nan 8.190 nan 0.000 0.446 39 N N 1.000 119.742 118.700 0.069 0.000 2.284 39 N HA 0.797 5.450 4.740 -0.147 0.000 0.300 39 N C -0.144 175.422 175.510 0.093 0.000 1.047 39 N CA 0.089 53.185 53.050 0.077 0.000 0.821 39 N CB 1.993 40.514 38.487 0.056 0.000 1.337 39 N HN 1.253 nan 8.380 nan 0.000 0.482 40 A N 0.675 123.560 122.820 0.108 0.000 2.332 40 A HA 0.617 4.849 4.320 -0.147 0.000 0.258 40 A C 0.904 178.561 177.584 0.123 0.000 1.087 40 A CA 0.207 52.322 52.037 0.130 0.000 0.802 40 A CB 0.269 19.344 19.000 0.125 0.000 1.042 40 A HN 0.730 nan 8.150 nan 0.000 0.489 41 A N 0.263 123.181 122.820 0.164 0.000 1.973 41 A HA 0.621 4.853 4.320 -0.147 0.000 0.210 41 A C 1.089 178.763 177.584 0.151 0.000 1.200 41 A CA 1.425 53.558 52.037 0.159 0.000 0.707 41 A CB -0.288 18.847 19.000 0.224 0.000 0.862 41 A HN 2.070 nan 8.150 nan 0.000 0.461 42 A N -0.400 122.525 122.820 0.176 0.000 2.564 42 A HA 0.685 4.917 4.320 -0.147 0.000 0.288 42 A C -1.100 176.545 177.584 0.101 0.000 1.164 42 A CA -0.120 52.003 52.037 0.143 0.000 0.712 42 A CB 0.923 20.043 19.000 0.200 0.000 1.303 42 A HN 0.492 nan 8.150 nan 0.000 0.418 43 E N -0.276 119.968 120.200 0.072 0.000 2.390 43 E HA 0.576 4.839 4.350 -0.147 0.000 0.277 43 E C -1.073 175.539 176.600 0.020 0.000 0.939 43 E CA -0.690 55.735 56.400 0.042 0.000 0.769 43 E CB 1.545 31.260 29.700 0.026 0.000 1.251 43 E HN 0.354 nan 8.360 nan 0.000 0.450 44 T N 1.538 116.078 114.554 -0.023 0.000 2.918 44 T HA 0.063 4.325 4.350 -0.147 0.000 0.302 44 T C -0.271 174.434 174.700 0.008 0.000 1.045 44 T CA -0.174 61.855 62.100 -0.118 0.000 1.114 44 T CB 0.488 69.153 68.868 -0.337 0.000 0.965 44 T HN 0.358 nan 8.240 nan 0.000 0.540 45 E N 3.652 123.927 120.200 0.125 0.000 2.414 45 E HA 0.098 4.360 4.350 -0.147 0.000 0.263 45 E C -2.183 174.525 176.600 0.179 0.000 1.000 45 E CA -1.390 55.111 56.400 0.167 0.000 0.914 45 E CB 0.268 30.098 29.700 0.217 0.000 0.948 45 E HN 0.359 nan 8.360 nan 0.000 0.444 46 P HA -0.084 nan 4.420 nan 0.000 0.267 46 P C -0.576 176.803 177.300 0.132 0.000 1.200 46 P CA 0.012 63.166 63.100 0.090 0.000 0.772 46 P CB 0.454 32.184 31.700 0.050 0.000 0.855 47 V N 2.734 122.723 119.914 0.124 0.000 2.843 47 V HA -0.061 3.971 4.120 -0.147 0.000 0.305 47 V C 1.356 177.504 176.094 0.091 0.000 1.065 47 V CA 0.647 63.030 62.300 0.138 0.000 1.116 47 V CB 0.455 32.353 31.823 0.125 0.000 0.968 47 V HN 0.685 nan 8.190 nan 0.000 0.487 48 D N 1.050 121.502 120.400 0.087 0.000 2.312 48 D HA -0.070 4.482 4.640 -0.147 0.000 0.211 48 D C 0.853 177.180 176.300 0.044 0.000 0.964 48 D CA 0.721 54.755 54.000 0.058 0.000 0.877 48 D CB -0.311 40.519 40.800 0.049 0.000 0.924 48 D HN 0.672 nan 8.370 nan 0.000 0.515 49 T N -2.138 112.447 114.554 0.053 0.000 2.829 49 T HA 0.712 4.974 4.350 -0.147 0.000 0.282 49 T C 0.158 174.879 174.700 0.035 0.000 0.990 49 T CA -0.817 61.308 62.100 0.041 0.000 1.028 49 T CB 1.828 70.725 68.868 0.049 0.000 0.951 49 T HN 0.206 nan 8.240 nan 0.000 0.460 50 A N 2.612 125.447 122.820 0.025 0.000 2.259 50 A HA 0.895 5.128 4.320 -0.147 0.000 0.278 50 A C 1.283 178.877 177.584 0.017 0.000 1.107 50 A CA 0.154 52.203 52.037 0.019 0.000 0.828 50 A CB -0.545 18.464 19.000 0.015 0.000 1.111 50 A HN 2.355 nan 8.150 nan 0.000 0.498 51 G N -0.274 108.533 108.800 0.011 0.000 2.539 51 G HA2 -0.197 3.675 3.960 -0.147 0.000 0.256 51 G HA3 -0.197 3.675 3.960 -0.147 0.000 0.256 51 G C -0.316 174.590 174.900 0.010 0.000 1.233 51 G CA 0.180 45.286 45.100 0.010 0.000 0.936 51 G HN 0.869 nan 8.290 nan 0.000 0.571 52 D N 2.329 122.739 120.400 0.017 0.000 2.441 52 D HA 0.438 4.990 4.640 -0.147 0.000 0.243 52 D C 1.040 177.359 176.300 0.031 0.000 1.257 52 D CA 0.938 54.951 54.000 0.021 0.000 1.027 52 D CB 0.606 41.425 40.800 0.033 0.000 1.084 52 D HN 0.770 nan 8.370 nan 0.000 0.514 53 A N 2.262 125.095 122.820 0.022 0.000 2.121 53 A HA 0.458 4.690 4.320 -0.147 0.000 0.215 53 A C 1.069 178.685 177.584 0.053 0.000 1.861 53 A CA 0.307 52.369 52.037 0.042 0.000 0.850 53 A CB -0.388 18.638 19.000 0.042 0.000 1.346 53 A HN 0.482 nan 8.150 nan 0.000 0.597 54 A N -0.104 122.719 122.820 0.006 0.000 2.520 54 A HA 0.378 4.610 4.320 -0.147 0.000 0.235 54 A C 0.324 177.923 177.584 0.026 0.000 1.065 54 A CA 1.182 53.212 52.037 -0.012 0.000 0.764 54 A CB 0.121 18.884 19.000 -0.394 0.000 1.002 54 A HN 0.622 nan 8.150 nan 0.000 0.502 55 D N -0.807 119.728 120.400 0.225 0.000 2.887 55 D HA 0.157 4.709 4.640 -0.147 0.000 0.162 55 D C -0.806 175.686 176.300 0.319 0.000 1.495 55 D CA 0.341 54.463 54.000 0.203 0.000 1.531 55 D CB 0.473 41.362 40.800 0.150 0.000 1.459 55 D HN 0.578 nan 8.370 nan 0.000 0.256 56 D N 0.066 120.654 120.400 0.312 0.000 2.646 56 D HA 0.443 4.995 4.640 -0.147 0.000 0.245 56 D C -2.706 173.638 176.300 0.073 0.000 1.099 56 D CA -2.066 52.065 54.000 0.218 0.000 0.849 56 D CB 2.839 43.721 40.800 0.136 0.000 1.448 56 D HN -0.110 nan 8.370 nan 0.000 0.489 57 P HA 0.638 nan 4.420 nan 0.000 0.288 57 P C -1.761 175.499 177.300 -0.067 0.000 1.300 57 P CA -0.756 62.193 63.100 -0.252 0.000 0.910 57 P CB 2.061 33.512 31.700 -0.415 0.000 1.256 58 A N 1.238 124.025 122.820 -0.056 0.000 2.547 58 A HA 0.702 4.934 4.320 -0.147 0.000 0.297 58 A C -1.131 176.487 177.584 0.056 0.000 1.056 58 A CA -0.633 51.426 52.037 0.038 0.000 0.688 58 A CB 0.873 19.912 19.000 0.065 0.000 1.282 58 A HN 0.386 nan 8.150 nan 0.000 0.400 59 I N 1.178 121.813 120.570 0.109 0.000 2.378 59 I HA 0.367 4.449 4.170 -0.147 0.000 0.291 59 I C -0.899 175.363 176.117 0.242 0.000 0.992 59 I CA -0.196 61.190 61.300 0.142 0.000 1.154 59 I CB 1.581 39.646 38.000 0.108 0.000 1.315 59 I HN 0.776 nan 8.210 nan 0.000 0.448 60 W N 8.749 130.106 121.300 0.096 0.000 2.329 60 W HA 0.560 5.131 4.660 -0.148 0.000 0.312 60 W C -1.378 175.262 176.519 0.201 0.000 1.054 60 W CA -1.056 56.372 57.345 0.138 0.000 1.245 60 W CB 1.215 30.708 29.460 0.056 0.000 1.255 60 W HN 0.318 nan 8.180 nan 0.000 0.436 61 L N 7.303 128.299 121.223 -0.377 0.000 2.290 61 L HA 0.309 4.561 4.340 -0.147 0.000 0.284 61 L C 0.055 176.314 176.870 -1.018 0.000 1.078 61 L CA 0.161 54.704 54.840 -0.494 0.000 0.815 61 L CB 0.615 42.494 42.059 -0.301 0.000 1.162 61 L HN 0.400 nan 8.230 nan 0.000 0.435 62 D N 7.108 127.021 120.400 -0.813 0.000 2.343 62 D HA 0.147 4.699 4.640 -0.147 0.000 0.255 62 D C -1.781 174.329 176.300 -0.317 0.000 1.187 62 D CA -1.448 52.133 54.000 -0.699 0.000 0.875 62 D CB 1.833 42.470 40.800 -0.271 0.000 1.136 62 D HN 0.474 nan 8.370 nan 0.000 0.469 63 P HA -0.089 nan 4.420 nan 0.000 0.222 63 P C 1.055 178.334 177.300 -0.035 0.000 1.153 63 P CA 0.819 63.853 63.100 -0.110 0.000 0.798 63 P CB 0.650 32.321 31.700 -0.048 0.000 0.796 64 K N -0.902 119.496 120.400 -0.003 0.000 2.276 64 K HA 0.067 4.299 4.320 -0.147 0.000 0.198 64 K C 0.052 176.667 176.600 0.024 0.000 1.052 64 K CA 0.408 56.709 56.287 0.023 0.000 0.984 64 K CB 0.260 32.790 32.500 0.049 0.000 0.836 64 K HN -0.060 nan 8.250 nan 0.000 0.490 65 N N 0.332 119.045 118.700 0.021 0.000 2.653 65 N HA 0.206 4.858 4.740 -0.147 0.000 0.261 65 N C -2.535 172.986 175.510 0.018 0.000 1.216 65 N CA -1.305 51.763 53.050 0.029 0.000 0.784 65 N CB 1.935 40.452 38.487 0.050 0.000 1.327 65 N HN -0.152 nan 8.380 nan 0.000 0.539 66 P HA -0.222 nan 4.420 nan 0.000 0.218 66 P C 1.134 178.463 177.300 0.049 0.000 1.146 66 P CA 1.162 64.274 63.100 0.020 0.000 0.813 66 P CB 0.275 32.004 31.700 0.047 0.000 0.778 67 Q N -1.693 118.143 119.800 0.061 0.000 2.472 67 Q HA -0.016 4.236 4.340 -0.147 0.000 0.208 67 Q C 0.677 176.741 176.000 0.106 0.000 0.958 67 Q CA 1.092 56.950 55.803 0.092 0.000 0.932 67 Q CB -0.902 27.881 28.738 0.075 0.000 1.007 67 Q HN 0.285 nan 8.270 nan 0.000 0.508 68 N N 1.013 119.771 118.700 0.097 0.000 2.268 68 N HA 0.112 4.764 4.740 -0.147 0.000 0.204 68 N C -0.421 175.200 175.510 0.185 0.000 1.124 68 N CA 0.033 53.167 53.050 0.139 0.000 0.838 68 N CB 0.574 39.147 38.487 0.143 0.000 0.994 68 N HN 0.094 nan 8.380 nan 0.000 0.489 69 S N 0.733 116.505 115.700 0.120 0.000 2.589 69 S HA 0.233 4.615 4.470 -0.147 0.000 0.265 69 S C 0.551 175.311 174.600 0.266 0.000 1.342 69 S CA 0.176 58.449 58.200 0.122 0.000 1.005 69 S CB 0.990 64.203 63.200 0.021 0.000 0.909 69 S HN 0.092 nan 8.310 nan 0.000 0.555 70 K N 0.287 120.923 120.400 0.393 0.000 2.395 70 K HA 0.635 4.867 4.320 -0.147 0.000 0.247 70 K C -1.499 175.248 176.600 0.246 0.000 0.973 70 K CA -0.492 55.995 56.287 0.333 0.000 0.828 70 K CB 1.236 33.960 32.500 0.374 0.000 1.272 70 K HN 0.293 nan 8.250 nan 0.000 0.439 71 L N 2.614 123.949 121.223 0.188 0.000 2.305 71 L HA 0.494 4.746 4.340 -0.147 0.000 0.284 71 L C -1.215 175.735 176.870 0.133 0.000 1.013 71 L CA -0.308 54.598 54.840 0.110 0.000 0.819 71 L CB 1.047 43.126 42.059 0.033 0.000 1.227 71 L HN 0.474 nan 8.230 nan 0.000 0.417 72 I N 3.064 123.673 120.570 0.066 0.000 2.362 72 I HA 0.525 4.607 4.170 -0.147 0.000 0.289 72 I C 0.396 176.495 176.117 -0.029 0.000 0.994 72 I CA 0.001 61.322 61.300 0.034 0.000 1.158 72 I CB 1.864 39.864 38.000 0.001 0.000 1.315 72 I HN 0.626 nan 8.210 nan 0.000 0.451 73 T N 1.017 115.566 114.554 -0.008 0.000 2.907 73 T HA 0.850 5.112 4.350 -0.147 0.000 0.290 73 T C -0.202 174.532 174.700 0.057 0.000 1.066 73 T CA -0.709 61.350 62.100 -0.070 0.000 1.012 73 T CB 1.841 70.564 68.868 -0.242 0.000 1.184 73 T HN 0.537 nan 8.240 nan 0.000 0.522 74 T N -0.663 113.962 114.554 0.119 0.000 2.885 74 T HA 0.554 4.816 4.350 -0.147 0.000 0.285 74 T C -0.697 174.127 174.700 0.207 0.000 1.019 74 T CA -0.946 61.235 62.100 0.134 0.000 1.010 74 T CB 1.131 70.059 68.868 0.100 0.000 1.022 74 T HN 0.852 nan 8.240 nan 0.000 0.466 75 N N 0.966 119.759 118.700 0.154 0.000 2.483 75 N HA 0.219 4.871 4.740 -0.147 0.000 0.267 75 N C 1.268 176.844 175.510 0.110 0.000 0.998 75 N CA -0.866 52.271 53.050 0.146 0.000 0.918 75 N CB 1.083 39.653 38.487 0.139 0.000 1.215 75 N HN 0.803 nan 8.380 nan 0.000 0.500 76 K N 2.760 123.223 120.400 0.106 0.000 2.360 76 K HA -0.110 4.122 4.320 -0.147 0.000 0.201 76 K C 0.659 177.308 176.600 0.082 0.000 1.046 76 K CA 0.891 57.236 56.287 0.096 0.000 0.940 76 K CB 0.134 32.697 32.500 0.105 0.000 0.748 76 K HN 0.472 nan 8.250 nan 0.000 0.465 77 K N 0.531 120.978 120.400 0.079 0.000 2.168 77 K HA 0.093 4.325 4.320 -0.147 0.000 0.201 77 K C 1.263 177.906 176.600 0.072 0.000 1.049 77 K CA 0.377 56.705 56.287 0.068 0.000 0.974 77 K CB 0.295 32.832 32.500 0.063 0.000 0.792 77 K HN 0.086 nan 8.250 nan 0.000 0.463 78 S N -0.757 114.995 115.700 0.086 0.000 2.721 78 S HA 0.577 4.959 4.470 -0.147 0.000 0.296 78 S C 0.218 174.868 174.600 0.083 0.000 1.093 78 S CA -0.539 57.721 58.200 0.099 0.000 0.959 78 S CB 1.155 64.435 63.200 0.133 0.000 1.301 78 S HN 0.252 nan 8.310 nan 0.000 0.550 79 G N 0.309 109.158 108.800 0.082 0.000 2.509 79 G HA2 0.492 4.364 3.960 -0.147 0.000 0.269 79 G HA3 0.492 4.364 3.960 -0.147 0.000 0.269 79 G C -0.862 174.060 174.900 0.037 0.000 1.416 79 G CA -0.529 44.599 45.100 0.046 0.000 1.052 79 G HN 0.517 nan 8.290 nan 0.000 0.542 80 L N 0.148 121.363 121.223 -0.013 0.000 2.452 80 L HA 0.525 4.778 4.340 -0.147 0.000 0.267 80 L C 0.787 177.696 176.870 0.065 0.000 1.188 80 L CA 0.208 55.036 54.840 -0.020 0.000 0.821 80 L CB 1.038 42.970 42.059 -0.212 0.000 1.102 80 L HN 0.649 nan 8.230 nan 0.000 0.470 81 A N 2.615 125.450 122.820 0.025 0.000 2.414 81 A HA 0.791 5.023 4.320 -0.147 0.000 0.306 81 A C -1.370 176.159 177.584 -0.091 0.000 1.054 81 A CA -0.539 51.453 52.037 -0.075 0.000 0.724 81 A CB 1.617 20.565 19.000 -0.087 0.000 1.267 81 A HN 0.351 nan 8.150 nan 0.000 0.418 82 V N 1.981 121.777 119.914 -0.196 0.000 2.555 82 V HA 0.618 4.650 4.120 -0.147 0.000 0.302 82 V C -1.166 174.783 176.094 -0.240 0.000 1.038 82 V CA -0.332 61.919 62.300 -0.082 0.000 0.887 82 V CB 1.153 33.002 31.823 0.044 0.000 0.991 82 V HN 0.824 nan 8.190 nan 0.000 0.434 83 Y N 1.000 121.319 120.300 0.032 0.000 2.581 83 Y HA 0.589 5.051 4.550 -0.148 0.000 0.345 83 Y C 0.642 176.578 175.900 0.060 0.000 1.036 83 Y CA -0.763 57.358 58.100 0.034 0.000 1.042 83 Y CB 2.246 40.722 38.460 0.026 0.000 1.289 83 Y HN 0.706 nan 8.280 nan 0.000 0.471 84 S N 0.477 116.327 115.700 0.249 0.000 2.686 84 S HA 0.348 4.730 4.470 -0.147 0.000 0.270 84 S C 0.771 175.478 174.600 0.179 0.000 1.194 84 S CA -0.724 57.590 58.200 0.189 0.000 0.990 84 S CB 0.521 63.811 63.200 0.149 0.000 1.029 84 S HN 0.737 nan 8.310 nan 0.000 0.560 85 L N 0.576 121.899 121.223 0.168 0.000 2.275 85 L HA -0.074 4.178 4.340 -0.147 0.000 0.215 85 L C 2.339 179.335 176.870 0.209 0.000 1.119 85 L CA 1.309 56.250 54.840 0.169 0.000 0.790 85 L CB -0.764 41.431 42.059 0.227 0.000 0.919 85 L HN 0.821 nan 8.230 nan 0.000 0.443 86 E N -0.364 119.948 120.200 0.186 0.000 2.482 86 E HA 0.067 4.329 4.350 -0.147 0.000 0.196 86 E C 1.435 178.120 176.600 0.142 0.000 1.047 86 E CA 0.669 57.170 56.400 0.167 0.000 0.869 86 E CB 0.050 29.828 29.700 0.130 0.000 0.836 86 E HN 0.338 nan 8.360 nan 0.000 0.520 87 G N 1.141 110.026 108.800 0.141 0.000 2.179 87 G HA2 -0.318 3.554 3.960 -0.147 0.000 0.220 87 G HA3 -0.318 3.554 3.960 -0.147 0.000 0.220 87 G C 0.189 175.224 174.900 0.225 0.000 0.990 87 G CA -0.008 45.163 45.100 0.119 0.000 0.646 87 G HN 0.240 nan 8.290 nan 0.000 0.517 88 K N 1.242 121.771 120.400 0.216 0.000 2.322 88 K HA 0.579 4.811 4.320 -0.147 0.000 0.283 88 K C 0.937 177.666 176.600 0.216 0.000 1.042 88 K CA -0.525 55.878 56.287 0.194 0.000 0.958 88 K CB 0.384 32.948 32.500 0.107 0.000 0.984 88 K HN 0.157 nan 8.250 nan 0.000 0.473 89 M N 7.285 126.964 119.600 0.132 0.000 2.184 89 M HA 0.046 4.438 4.480 -0.147 0.000 0.351 89 M C -0.297 175.874 176.300 -0.215 0.000 1.395 89 M CA 0.244 55.424 55.300 -0.200 0.000 1.117 89 M CB 0.336 32.767 32.600 -0.282 0.000 1.708 89 M HN 0.808 nan 8.290 nan 0.000 0.468 90 L N 4.044 125.096 121.223 -0.286 0.000 2.189 90 L HA 0.121 4.373 4.340 -0.147 0.000 0.199 90 L C 0.234 176.668 176.870 -0.728 0.000 1.074 90 L CA 0.487 55.087 54.840 -0.400 0.000 0.783 90 L CB -0.183 41.725 42.059 -0.252 0.000 0.955 90 L HN 0.700 nan 8.230 nan 0.000 0.460 91 H N -1.918 116.995 119.070 -0.262 0.000 2.895 91 H HA 0.531 4.999 4.556 -0.147 0.000 0.373 91 H C -1.094 173.954 175.328 -0.467 0.000 1.174 91 H CA -0.378 55.450 56.048 -0.367 0.000 1.144 91 H CB 2.192 31.737 29.762 -0.362 0.000 1.793 91 H HN -0.199 nan 8.280 nan 0.000 0.551 92 S N 1.377 116.781 115.700 -0.494 0.000 2.571 92 S HA 0.465 4.848 4.470 -0.147 0.000 0.284 92 S C -1.832 172.230 174.600 -0.898 0.000 1.128 92 S CA -0.606 57.297 58.200 -0.496 0.000 0.970 92 S CB 0.430 63.480 63.200 -0.250 0.000 1.039 92 S HN 0.447 nan 8.310 nan 0.000 0.485 93 Y N 3.274 123.320 120.300 -0.424 0.000 2.352 93 Y HA 0.432 4.895 4.550 -0.145 0.000 0.339 93 Y C 0.957 176.583 175.900 -0.457 0.000 0.992 93 Y CA -0.751 57.060 58.100 -0.482 0.000 1.100 93 Y CB 1.192 39.477 38.460 -0.291 0.000 1.192 93 Y HN 0.686 nan 8.280 nan 0.000 0.458 94 H N 1.145 120.274 119.070 0.099 0.000 2.507 94 H HA 0.236 4.704 4.556 -0.147 0.000 0.294 94 H C -0.450 174.916 175.328 0.062 0.000 1.064 94 H CA -0.130 55.952 56.048 0.058 0.000 1.138 94 H CB 0.031 29.809 29.762 0.026 0.000 1.515 94 H HN 0.448 nan 8.280 nan 0.000 0.547 95 T N 0.754 115.380 114.554 0.120 0.000 2.792 95 T HA 0.553 4.815 4.350 -0.147 0.000 0.280 95 T C 0.622 175.357 174.700 0.058 0.000 0.990 95 T CA -0.063 62.088 62.100 0.085 0.000 0.960 95 T CB 2.091 71.001 68.868 0.070 0.000 0.939 95 T HN 0.647 nan 8.240 nan 0.000 0.439 96 G N 2.072 110.901 108.800 0.048 0.000 2.663 96 G HA2 0.027 3.899 3.960 -0.147 0.000 0.686 96 G HA3 0.027 3.899 3.960 -0.147 0.000 0.686 96 G C -0.967 173.956 174.900 0.039 0.000 1.288 96 G CA -1.035 44.085 45.100 0.033 0.000 0.836 96 G HN 0.651 nan 8.290 nan 0.000 0.584 97 K N 0.625 121.042 120.400 0.029 0.000 2.877 97 K HA 0.488 4.720 4.320 -0.147 0.000 0.176 97 K C 0.273 176.894 176.600 0.035 0.000 1.075 97 K CA -0.591 55.719 56.287 0.039 0.000 0.939 97 K CB 0.255 32.777 32.500 0.036 0.000 1.237 97 K HN 0.391 nan 8.250 nan 0.000 0.607 98 L N 1.754 122.995 121.223 0.030 0.000 2.367 98 L HA 0.249 4.501 4.340 -0.147 0.000 0.275 98 L C 1.340 178.234 176.870 0.040 0.000 1.129 98 L CA 0.448 55.296 54.840 0.014 0.000 0.839 98 L CB 0.822 42.879 42.059 -0.004 0.000 1.133 98 L HN 0.587 nan 8.230 nan 0.000 0.453 99 N N 2.298 121.023 118.700 0.042 0.000 2.324 99 N HA 0.014 4.666 4.740 -0.147 0.000 0.192 99 N C -0.048 175.497 175.510 0.059 0.000 1.046 99 N CA 0.272 53.365 53.050 0.072 0.000 0.898 99 N CB 0.592 39.148 38.487 0.114 0.000 1.079 99 N HN 0.562 nan 8.380 nan 0.000 0.456 100 N N 0.400 119.136 118.700 0.059 0.000 2.321 100 N HA 0.314 4.967 4.740 -0.147 0.000 0.299 100 N C -1.471 174.105 175.510 0.110 0.000 1.048 100 N CA -0.366 52.749 53.050 0.108 0.000 0.836 100 N CB 2.807 41.392 38.487 0.164 0.000 1.269 100 N HN -0.009 nan 8.380 nan 0.000 0.486 101 V N 0.883 120.876 119.914 0.132 0.000 2.769 101 V HA 0.651 4.683 4.120 -0.147 0.000 0.312 101 V C -1.289 174.939 176.094 0.224 0.000 1.061 101 V CA -0.416 61.961 62.300 0.127 0.000 0.931 101 V CB 2.183 34.032 31.823 0.042 0.000 1.010 101 V HN 0.682 nan 8.190 nan 0.000 0.433 102 D N 2.952 123.524 120.400 0.287 0.000 2.661 102 D HA 0.544 5.097 4.640 -0.147 0.000 0.228 102 D C -1.129 175.292 176.300 0.202 0.000 1.210 102 D CA -0.225 53.930 54.000 0.259 0.000 0.826 102 D CB 2.274 43.255 40.800 0.302 0.000 1.542 102 D HN 0.792 nan 8.370 nan 0.000 0.447 103 I N -0.790 119.866 120.570 0.143 0.000 3.002 103 I HA 0.816 4.898 4.170 -0.147 0.000 0.310 103 I C -1.346 174.792 176.117 0.035 0.000 1.087 103 I CA -0.514 60.818 61.300 0.054 0.000 1.017 103 I CB 2.083 40.071 38.000 -0.020 0.000 1.226 103 I HN 0.094 nan 8.210 nan 0.000 0.443 104 R N 3.093 123.561 120.500 -0.053 0.000 2.668 104 R HA 0.462 4.714 4.340 -0.147 0.000 0.272 104 R C -1.904 174.345 176.300 -0.085 0.000 1.019 104 R CA -0.920 55.208 56.100 0.047 0.000 0.894 104 R CB 1.612 32.075 30.300 0.271 0.000 1.228 104 R HN 0.726 nan 8.270 nan 0.000 0.460 105 Y N 0.672 121.079 120.300 0.179 0.000 2.432 105 Y HA 0.201 4.663 4.550 -0.146 0.000 0.322 105 Y C 0.651 176.634 175.900 0.139 0.000 1.246 105 Y CA -0.476 57.715 58.100 0.151 0.000 1.268 105 Y CB 0.853 39.366 38.460 0.089 0.000 1.276 105 Y HN 0.591 nan 8.280 nan 0.000 0.499 106 D N 0.337 120.897 120.400 0.267 0.000 2.751 106 D HA -0.280 4.272 4.640 -0.147 0.000 0.233 106 D C -0.739 175.611 176.300 0.083 0.000 1.149 106 D CA 0.621 54.718 54.000 0.162 0.000 0.682 106 D CB -1.465 39.419 40.800 0.141 0.000 1.068 106 D HN 0.373 nan 8.370 nan 0.000 0.429 107 F N 1.654 121.492 119.950 -0.187 0.000 2.541 107 F HA 0.220 4.658 4.527 -0.148 0.000 0.378 107 F C -1.638 174.025 175.800 -0.228 0.000 1.068 107 F CA -1.852 55.875 58.000 -0.456 0.000 1.199 107 F CB 0.755 39.391 39.000 -0.607 0.000 1.091 107 F HN -0.166 nan 8.300 nan 0.000 0.555 108 P HA 0.032 nan 4.420 nan 0.000 0.273 108 P C -0.799 176.398 177.300 -0.172 0.000 1.319 108 P CA -0.117 62.824 63.100 -0.266 0.000 0.885 108 P CB 1.000 32.535 31.700 -0.275 0.000 1.015 109 L N 4.552 125.803 121.223 0.048 0.000 2.360 109 L HA 0.316 4.568 4.340 -0.147 0.000 0.265 109 L C 0.195 177.069 176.870 0.008 0.000 1.066 109 L CA -0.724 54.177 54.840 0.102 0.000 0.929 109 L CB -0.999 41.129 42.059 0.114 0.000 1.306 109 L HN 0.260 nan 8.230 nan 0.000 0.434 110 N N 3.810 122.498 118.700 -0.019 0.000 2.117 110 N HA -0.088 4.564 4.740 -0.147 0.000 0.364 110 N C 1.103 176.595 175.510 -0.031 0.000 1.148 110 N CA 1.762 54.792 53.050 -0.032 0.000 0.752 110 N CB 0.059 38.526 38.487 -0.034 0.000 0.995 110 N HN 1.003 nan 8.380 nan 0.000 0.561 111 G N 1.663 110.446 108.800 -0.029 0.000 2.981 111 G HA2 -0.228 3.645 3.960 -0.147 0.000 0.199 111 G HA3 -0.228 3.645 3.960 -0.147 0.000 0.199 111 G C -0.605 174.285 174.900 -0.017 0.000 1.586 111 G CA 0.287 45.373 45.100 -0.023 0.000 1.162 111 G HN 0.643 nan 8.290 nan 0.000 0.538 112 K N -0.082 120.310 120.400 -0.013 0.000 2.263 112 K HA 0.841 5.073 4.320 -0.147 0.000 0.249 112 K C -1.048 175.554 176.600 0.003 0.000 1.076 112 K CA -0.856 55.430 56.287 -0.003 0.000 0.884 112 K CB 1.180 33.682 32.500 0.004 0.000 1.394 112 K HN 0.204 nan 8.250 nan 0.000 0.476 113 K N 0.773 121.184 120.400 0.018 0.000 2.235 113 K HA 0.492 4.724 4.320 -0.147 0.000 0.266 113 K C -1.145 175.491 176.600 0.060 0.000 0.980 113 K CA -0.754 55.553 56.287 0.034 0.000 0.849 113 K CB 1.663 34.188 32.500 0.041 0.000 1.098 113 K HN 0.507 nan 8.250 nan 0.000 0.445 114 V N -0.870 119.087 119.914 0.072 0.000 2.628 114 V HA 0.514 4.546 4.120 -0.147 0.000 0.306 114 V C -0.651 175.478 176.094 0.059 0.000 1.045 114 V CA -1.030 61.301 62.300 0.052 0.000 0.905 114 V CB 1.837 33.663 31.823 0.004 0.000 0.997 114 V HN 0.552 nan 8.190 nan 0.000 0.436 115 D N 4.231 124.668 120.400 0.061 0.000 2.308 115 D HA 0.529 5.081 4.640 -0.147 0.000 0.251 115 D C 0.004 176.249 176.300 -0.092 0.000 1.127 115 D CA 0.324 54.349 54.000 0.042 0.000 0.876 115 D CB 1.825 42.760 40.800 0.226 0.000 1.176 115 D HN 0.826 nan 8.370 nan 0.000 0.446 116 I N -1.564 118.935 120.570 -0.118 0.000 2.493 116 I HA 0.740 4.822 4.170 -0.147 0.000 0.298 116 I C -0.579 175.484 176.117 -0.091 0.000 0.998 116 I CA -1.239 59.980 61.300 -0.137 0.000 1.137 116 I CB 2.151 40.028 38.000 -0.205 0.000 1.310 116 I HN 0.187 nan 8.210 nan 0.000 0.445 117 A N 4.520 127.309 122.820 -0.053 0.000 2.304 117 A HA 0.909 5.141 4.320 -0.147 0.000 0.314 117 A C -0.335 177.306 177.584 0.094 0.000 1.187 117 A CA -0.456 51.590 52.037 0.014 0.000 0.810 117 A CB 0.908 19.884 19.000 -0.040 0.000 1.183 117 A HN 1.107 nan 8.150 nan 0.000 0.487 118 A N 1.655 124.540 122.820 0.108 0.000 2.365 118 A HA 0.957 5.189 4.320 -0.147 0.000 0.318 118 A C -0.137 177.315 177.584 -0.220 0.000 1.091 118 A CA 0.030 52.076 52.037 0.015 0.000 0.763 118 A CB 1.466 20.549 19.000 0.137 0.000 1.248 118 A HN 2.354 nan 8.150 nan 0.000 0.442 119 A N 0.735 123.241 122.820 -0.524 0.000 2.556 119 A HA 0.801 5.033 4.320 -0.147 0.000 0.294 119 A C -0.073 177.033 177.584 -0.797 0.000 1.091 119 A CA -0.015 51.620 52.037 -0.671 0.000 0.704 119 A CB 1.092 19.976 19.000 -0.192 0.000 1.300 119 A HN 1.914 nan 8.150 nan 0.000 0.406 120 S N 1.407 116.737 115.700 -0.616 0.000 2.513 120 S HA 0.512 4.894 4.470 -0.147 0.000 0.276 120 S C -0.286 174.231 174.600 -0.138 0.000 1.254 120 S CA -0.583 57.438 58.200 -0.298 0.000 1.053 120 S CB 0.692 63.866 63.200 -0.043 0.000 0.958 120 S HN 0.675 nan 8.310 nan 0.000 0.491 121 N N 0.835 119.468 118.700 -0.111 0.000 2.362 121 N HA 0.381 5.033 4.740 -0.147 0.000 0.298 121 N C 0.161 175.656 175.510 -0.025 0.000 1.048 121 N CA -0.862 52.152 53.050 -0.059 0.000 0.858 121 N CB 1.318 39.757 38.487 -0.081 0.000 1.218 121 N HN 0.571 nan 8.380 nan 0.000 0.488 122 R N 0.951 121.452 120.500 0.002 0.000 2.437 122 R HA 0.163 4.415 4.340 -0.147 0.000 0.257 122 R C -0.112 176.191 176.300 0.005 0.000 0.927 122 R CA -0.072 56.035 56.100 0.012 0.000 1.078 122 R CB -0.016 30.306 30.300 0.036 0.000 1.161 122 R HN 0.558 nan 8.270 nan 0.000 0.529 123 S N 1.277 116.976 115.700 -0.000 0.000 2.546 123 S HA -0.052 4.330 4.470 -0.147 0.000 0.290 123 S C 0.077 174.673 174.600 -0.007 0.000 1.290 123 S CA 0.469 58.669 58.200 0.000 0.000 1.069 123 S CB 0.170 63.370 63.200 0.001 0.000 0.846 123 S HN 0.386 nan 8.310 nan 0.000 0.495 124 E N 2.615 122.813 120.200 -0.003 0.000 2.389 124 E HA -0.226 4.036 4.350 -0.147 0.000 0.243 124 E C 0.827 177.421 176.600 -0.010 0.000 1.154 124 E CA 0.707 57.104 56.400 -0.006 0.000 0.723 124 E CB -1.776 27.918 29.700 -0.010 0.000 1.261 124 E HN 1.255 nan 8.360 nan 0.000 0.390 125 G N -0.976 107.820 108.800 -0.007 0.000 2.189 125 G HA2 -0.399 3.473 3.960 -0.147 0.000 0.267 125 G HA3 -0.399 3.473 3.960 -0.147 0.000 0.267 125 G C 0.527 175.420 174.900 -0.012 0.000 0.975 125 G CA 0.835 45.930 45.100 -0.008 0.000 0.644 125 G HN 0.172 nan 8.290 nan 0.000 0.537 126 K N 0.617 121.007 120.400 -0.018 0.000 2.107 126 K HA 0.398 4.630 4.320 -0.147 0.000 0.251 126 K C 0.024 176.609 176.600 -0.025 0.000 1.012 126 K CA -0.478 55.793 56.287 -0.026 0.000 0.920 126 K CB 0.382 32.858 32.500 -0.039 0.000 1.033 126 K HN 0.195 nan 8.250 nan 0.000 0.478 127 N N 1.775 120.457 118.700 -0.031 0.000 2.752 127 N HA 0.094 4.747 4.740 -0.147 0.000 0.260 127 N C -0.911 174.566 175.510 -0.055 0.000 1.562 127 N CA -0.167 52.867 53.050 -0.026 0.000 0.788 127 N CB 1.206 39.690 38.487 -0.005 0.000 1.192 127 N HN 0.546 nan 8.380 nan 0.000 0.503 128 T N -1.553 112.949 114.554 -0.086 0.000 2.936 128 T HA 0.715 4.977 4.350 -0.147 0.000 0.282 128 T C 0.421 175.014 174.700 -0.178 0.000 1.003 128 T CA -0.817 61.199 62.100 -0.142 0.000 1.005 128 T CB 1.685 70.462 68.868 -0.152 0.000 1.097 128 T HN 0.228 nan 8.240 nan 0.000 0.532 129 I N -1.163 119.261 120.570 -0.242 0.000 2.420 129 I HA 0.519 4.601 4.170 -0.147 0.000 0.282 129 I C -0.380 175.542 176.117 -0.324 0.000 1.019 129 I CA -0.791 60.337 61.300 -0.286 0.000 1.130 129 I CB 1.280 39.169 38.000 -0.185 0.000 1.262 129 I HN 0.413 nan 8.210 nan 0.000 0.454 130 E N 6.704 126.689 120.200 -0.359 0.000 2.374 130 E HA 0.509 4.771 4.350 -0.147 0.000 0.260 130 E C -0.570 175.713 176.600 -0.528 0.000 1.101 130 E CA -0.234 55.890 56.400 -0.460 0.000 0.907 130 E CB 2.011 31.427 29.700 -0.473 0.000 1.014 130 E HN 0.668 nan 8.360 nan 0.000 0.427 131 I N 1.872 122.027 120.570 -0.693 0.000 2.534 131 I HA 0.262 4.344 4.170 -0.147 0.000 0.288 131 I C -1.123 174.571 176.117 -0.705 0.000 1.077 131 I CA -0.732 60.244 61.300 -0.540 0.000 1.051 131 I CB 1.147 38.923 38.000 -0.373 0.000 1.234 131 I HN 0.348 nan 8.210 nan 0.000 0.425 132 Y N 3.625 123.789 120.300 -0.227 0.000 2.562 132 Y HA 0.781 5.243 4.550 -0.147 0.000 0.343 132 Y C 0.252 176.013 175.900 -0.232 0.000 1.025 132 Y CA -1.074 56.884 58.100 -0.236 0.000 1.082 132 Y CB 1.844 40.143 38.460 -0.269 0.000 1.264 132 Y HN 0.532 nan 8.280 nan 0.000 0.478 133 A N 2.386 125.170 122.820 -0.061 0.000 2.292 133 A HA 0.702 4.934 4.320 -0.147 0.000 0.319 133 A C -0.795 176.688 177.584 -0.168 0.000 1.206 133 A CA -0.646 51.318 52.037 -0.122 0.000 0.835 133 A CB 0.009 18.942 19.000 -0.112 0.000 1.164 133 A HN 0.730 nan 8.150 nan 0.000 0.505 134 I N 2.369 122.790 120.570 -0.249 0.000 2.312 134 I HA 0.130 4.212 4.170 -0.147 0.000 0.291 134 I C -0.223 175.645 176.117 -0.416 0.000 1.031 134 I CA -0.315 60.734 61.300 -0.419 0.000 1.293 134 I CB 1.049 38.616 38.000 -0.722 0.000 1.403 134 I HN 0.553 nan 8.210 nan 0.000 0.484 135 D N 5.472 125.659 120.400 -0.356 0.000 2.316 135 D HA 0.155 4.707 4.640 -0.147 0.000 0.245 135 D C 1.035 177.133 176.300 -0.337 0.000 1.171 135 D CA -0.013 53.833 54.000 -0.258 0.000 0.856 135 D CB 1.888 42.582 40.800 -0.177 0.000 1.090 135 D HN 0.690 nan 8.370 nan 0.000 0.476 136 G N 4.275 112.923 108.800 -0.253 0.000 2.453 136 G HA2 -0.290 3.582 3.960 -0.147 0.000 0.215 136 G HA3 -0.290 3.582 3.960 -0.147 0.000 0.215 136 G C 1.450 176.381 174.900 0.051 0.000 1.201 136 G CA 0.860 45.891 45.100 -0.115 0.000 0.784 136 G HN 0.516 nan 8.290 nan 0.000 0.545 137 K N 0.315 120.751 120.400 0.060 0.000 2.001 137 K HA -0.117 4.115 4.320 -0.147 0.000 0.214 137 K C 2.429 179.069 176.600 0.067 0.000 1.050 137 K CA 1.760 58.092 56.287 0.075 0.000 0.934 137 K CB -0.114 32.418 32.500 0.054 0.000 0.718 137 K HN 0.248 nan 8.250 nan 0.000 0.443 138 N N -0.974 117.745 118.700 0.032 0.000 2.250 138 N HA -0.030 4.623 4.740 -0.147 0.000 0.181 138 N C 0.901 176.490 175.510 0.131 0.000 1.017 138 N CA 1.354 54.446 53.050 0.070 0.000 0.866 138 N CB 0.331 38.822 38.487 0.007 0.000 0.985 138 N HN 0.444 nan 8.380 nan 0.000 0.429 139 G N 1.396 110.194 108.800 -0.004 0.000 2.165 139 G HA2 -0.227 3.645 3.960 -0.147 0.000 0.226 139 G HA3 -0.227 3.645 3.960 -0.147 0.000 0.226 139 G C 0.034 174.861 174.900 -0.121 0.000 1.035 139 G CA 0.477 45.576 45.100 -0.001 0.000 0.744 139 G HN 0.522 nan 8.290 nan 0.000 0.501 140 T N -1.428 112.965 114.554 -0.268 0.000 2.925 140 T HA 0.801 5.063 4.350 -0.147 0.000 0.285 140 T C 0.029 174.590 174.700 -0.232 0.000 1.021 140 T CA -0.930 60.977 62.100 -0.322 0.000 1.042 140 T CB 2.697 71.369 68.868 -0.326 0.000 1.037 140 T HN 0.515 nan 8.240 nan 0.000 0.481 141 L N 2.339 123.424 121.223 -0.230 0.000 2.346 141 L HA 0.536 4.789 4.340 -0.147 0.000 0.276 141 L C -0.214 176.514 176.870 -0.238 0.000 1.006 141 L CA -0.941 53.711 54.840 -0.314 0.000 0.817 141 L CB 1.830 43.541 42.059 -0.579 0.000 1.272 141 L HN 0.702 nan 8.230 nan 0.000 0.421 142 Q N 2.073 121.814 119.800 -0.098 0.000 2.290 142 Q HA 0.302 4.554 4.340 -0.147 0.000 0.269 142 Q C -0.721 175.271 176.000 -0.013 0.000 1.016 142 Q CA -0.528 55.245 55.803 -0.050 0.000 0.754 142 Q CB 1.754 30.449 28.738 -0.072 0.000 1.247 142 Q HN 0.499 nan 8.270 nan 0.000 0.451 143 S N 3.179 118.869 115.700 -0.017 0.000 2.575 143 S HA 0.082 4.464 4.470 -0.147 0.000 0.295 143 S C 0.925 175.434 174.600 -0.152 0.000 1.267 143 S CA -0.061 58.014 58.200 -0.208 0.000 1.074 143 S CB -0.270 62.810 63.200 -0.201 0.000 0.829 143 S HN 0.652 nan 8.310 nan 0.000 0.497 144 I N 2.137 122.586 120.570 -0.202 0.000 3.947 144 I HA 0.287 4.369 4.170 -0.147 0.000 0.327 144 I C 0.436 176.538 176.117 -0.026 0.000 1.519 144 I CA -0.774 60.481 61.300 -0.075 0.000 1.122 144 I CB -0.064 37.869 38.000 -0.112 0.000 1.146 144 I HN 0.484 nan 8.210 nan 0.000 0.442 145 T N -2.138 112.315 114.554 -0.169 0.000 2.902 145 T HA 0.253 4.515 4.350 -0.147 0.000 0.280 145 T C -0.038 174.406 174.700 -0.426 0.000 0.992 145 T CA -0.514 61.447 62.100 -0.232 0.000 1.015 145 T CB 1.910 70.600 68.868 -0.297 0.000 1.044 145 T HN 0.064 nan 8.240 nan 0.000 0.520 146 D N 2.425 122.463 120.400 -0.603 0.000 2.358 146 D HA 0.136 4.688 4.640 -0.147 0.000 0.258 146 D C -1.029 174.934 176.300 -0.561 0.000 1.223 146 D CA -1.950 51.462 54.000 -0.981 0.000 0.886 146 D CB 1.355 41.788 40.800 -0.612 0.000 1.120 146 D HN 0.283 nan 8.370 nan 0.000 0.482 147 P HA -0.104 nan 4.420 nan 0.000 0.222 147 P C 0.618 177.794 177.300 -0.207 0.000 1.147 147 P CA 0.706 63.642 63.100 -0.274 0.000 0.790 147 P CB 0.640 32.225 31.700 -0.193 0.000 0.780 148 N N -0.281 118.285 118.700 -0.224 0.000 2.368 148 N HA 0.002 4.654 4.740 -0.147 0.000 0.176 148 N C 1.011 176.438 175.510 -0.138 0.000 1.021 148 N CA 0.529 53.492 53.050 -0.145 0.000 0.888 148 N CB 0.177 38.596 38.487 -0.114 0.000 0.995 148 N HN 0.148 nan 8.380 nan 0.000 0.437 149 R N 1.489 121.882 120.500 -0.179 0.000 2.564 149 R HA 0.290 4.542 4.340 -0.147 0.000 0.282 149 R C -2.469 173.728 176.300 -0.171 0.000 1.573 149 R CA -1.268 54.745 56.100 -0.144 0.000 1.588 149 R CB 1.642 31.872 30.300 -0.116 0.000 1.154 149 R HN 0.126 nan 8.270 nan 0.000 0.606 150 P HA 0.129 nan 4.420 nan 0.000 0.274 150 P C -0.015 177.182 177.300 -0.172 0.000 1.256 150 P CA -0.229 62.760 63.100 -0.185 0.000 0.795 150 P CB 1.147 32.746 31.700 -0.169 0.000 1.038 151 I N 0.591 121.030 120.570 -0.218 0.000 2.243 151 I HA 0.228 4.310 4.170 -0.147 0.000 0.297 151 I C 0.912 176.863 176.117 -0.277 0.000 1.161 151 I CA -0.396 60.739 61.300 -0.275 0.000 1.298 151 I CB -0.171 37.600 38.000 -0.381 0.000 1.475 151 I HN 0.282 nan 8.210 nan 0.000 0.561 152 A N 4.386 127.105 122.820 -0.168 0.000 2.316 152 A HA 0.621 4.853 4.320 -0.147 0.000 0.284 152 A C 0.124 177.683 177.584 -0.041 0.000 1.115 152 A CA -0.286 51.689 52.037 -0.104 0.000 0.812 152 A CB 1.110 20.075 19.000 -0.059 0.000 1.064 152 A HN 0.531 nan 8.150 nan 0.000 0.489 153 S N 0.257 115.954 115.700 -0.006 0.000 2.578 153 S HA 0.567 4.949 4.470 -0.147 0.000 0.301 153 S C 0.779 175.411 174.600 0.054 0.000 1.091 153 S CA 0.028 58.279 58.200 0.085 0.000 1.032 153 S CB 1.538 64.783 63.200 0.074 0.000 1.064 153 S HN 1.528 nan 8.310 nan 0.000 0.508 154 A N 3.572 126.427 122.820 0.058 0.000 2.238 154 A HA 0.354 4.586 4.320 -0.147 0.000 0.208 154 A C 0.611 178.205 177.584 0.016 0.000 1.177 154 A CA 0.011 52.063 52.037 0.026 0.000 0.804 154 A CB -0.627 18.381 19.000 0.015 0.000 0.823 154 A HN 0.789 nan 8.150 nan 0.000 0.482 155 I N 0.779 121.362 120.570 0.022 0.000 2.496 155 I HA 0.032 4.115 4.170 -0.147 0.000 0.285 155 I C 0.405 176.530 176.117 0.014 0.000 1.080 155 I CA -0.532 60.779 61.300 0.018 0.000 1.404 155 I CB 0.785 38.802 38.000 0.028 0.000 1.403 155 I HN 0.106 nan 8.210 nan 0.000 0.539 156 D N 3.869 124.273 120.400 0.007 0.000 2.182 156 D HA -0.162 4.390 4.640 -0.147 0.000 0.201 156 D C 0.650 176.948 176.300 -0.003 0.000 0.986 156 D CA 1.558 55.558 54.000 -0.000 0.000 0.847 156 D CB 0.103 40.899 40.800 -0.005 0.000 0.942 156 D HN 0.589 nan 8.370 nan 0.000 0.467 157 E N 0.277 120.477 120.200 -0.001 0.000 2.642 157 E HA 0.237 4.499 4.350 -0.147 0.000 0.284 157 E C -0.881 175.738 176.600 0.032 0.000 1.039 157 E CA -0.450 55.949 56.400 -0.003 0.000 0.777 157 E CB 1.166 30.840 29.700 -0.044 0.000 1.473 157 E HN -0.122 nan 8.360 nan 0.000 0.388 158 V N 2.374 122.325 119.914 0.062 0.000 2.763 158 V HA 0.146 4.178 4.120 -0.147 0.000 0.306 158 V C -0.116 176.110 176.094 0.219 0.000 1.059 158 V CA 0.180 62.550 62.300 0.118 0.000 1.138 158 V CB 0.389 32.265 31.823 0.089 0.000 0.940 158 V HN 0.673 nan 8.190 nan 0.000 0.489 159 Y N 3.383 123.732 120.300 0.081 0.000 2.888 159 Y HA 0.644 5.098 4.550 -0.160 0.000 0.125 159 Y C 1.609 177.593 175.900 0.140 0.000 0.880 159 Y CA 0.052 58.209 58.100 0.096 0.000 1.860 159 Y CB 0.031 38.545 38.460 0.091 0.000 1.224 159 Y HN 0.901 nan 8.280 nan 0.000 0.288 160 G N 0.604 109.498 108.800 0.157 0.000 2.614 160 G HA2 0.297 4.169 3.960 -0.147 0.000 0.239 160 G HA3 0.297 4.169 3.960 -0.147 0.000 0.239 160 G C -1.590 173.456 174.900 0.243 0.000 1.240 160 G CA 0.162 45.312 45.100 0.083 0.000 0.842 160 G HN 0.245 nan 8.290 nan 0.000 0.584 161 F N -0.017 119.967 119.950 0.057 0.000 2.654 161 F HA 0.646 5.085 4.527 -0.147 0.000 0.308 161 F C -0.330 175.535 175.800 0.110 0.000 1.108 161 F CA -0.702 57.346 58.000 0.079 0.000 0.957 161 F CB 2.364 41.400 39.000 0.060 0.000 1.309 161 F HN 0.715 nan 8.300 nan 0.000 0.446 162 S N 4.052 119.288 115.700 -0.772 0.000 2.552 162 S HA 0.732 5.114 4.470 -0.147 0.000 0.272 162 S C -2.325 171.919 174.600 -0.593 0.000 1.150 162 S CA -0.512 57.448 58.200 -0.400 0.000 0.849 162 S CB 1.232 64.392 63.200 -0.066 0.000 1.113 162 S HN 0.675 nan 8.310 nan 0.000 0.458 163 L N 2.890 124.026 121.223 -0.145 0.000 2.376 163 L HA 0.840 5.092 4.340 -0.147 0.000 0.267 163 L C -1.059 175.978 176.870 0.278 0.000 1.035 163 L CA -0.389 54.486 54.840 0.059 0.000 0.800 163 L CB 1.476 43.650 42.059 0.190 0.000 1.290 163 L HN 0.802 nan 8.230 nan 0.000 0.462 164 Y N 0.629 121.061 120.300 0.220 0.000 2.474 164 Y HA 0.307 4.773 4.550 -0.140 0.000 0.326 164 Y C -1.489 174.613 175.900 0.336 0.000 1.160 164 Y CA -1.069 57.182 58.100 0.252 0.000 1.056 164 Y CB 0.826 39.412 38.460 0.210 0.000 1.330 164 Y HN 0.692 nan 8.280 nan 0.000 0.447 165 H N 4.844 123.622 119.070 -0.487 0.000 2.866 165 H HA 0.391 4.858 4.556 -0.148 0.000 0.287 165 H C -0.954 173.879 175.328 -0.824 0.000 1.106 165 H CA -0.318 55.322 56.048 -0.681 0.000 1.396 165 H CB 1.182 30.596 29.762 -0.581 0.000 1.469 165 H HN 0.697 nan 8.280 nan 0.000 0.500 166 S N 3.527 118.595 115.700 -1.053 0.000 2.515 166 S HA -0.046 4.336 4.470 -0.147 0.000 0.285 166 S C 1.186 175.419 174.600 -0.611 0.000 1.265 166 S CA -0.243 57.553 58.200 -0.673 0.000 1.079 166 S CB 0.750 63.839 63.200 -0.186 0.000 0.877 166 S HN 0.753 nan 8.310 nan 0.000 0.493 167 Q N 3.506 123.055 119.800 -0.418 0.000 2.444 167 Q HA 0.032 4.284 4.340 -0.147 0.000 0.206 167 Q C 1.667 177.547 176.000 -0.200 0.000 0.948 167 Q CA 0.478 56.068 55.803 -0.356 0.000 0.946 167 Q CB 0.098 28.697 28.738 -0.231 0.000 1.027 167 Q HN 0.716 nan 8.270 nan 0.000 0.513 168 K N 0.321 120.641 120.400 -0.133 0.000 2.056 168 K HA -0.056 4.177 4.320 -0.147 0.000 0.205 168 K C 1.898 178.466 176.600 -0.054 0.000 1.035 168 K CA 1.712 57.962 56.287 -0.062 0.000 0.955 168 K CB 0.176 32.672 32.500 -0.007 0.000 0.769 168 K HN 0.207 nan 8.250 nan 0.000 0.447 169 T N -3.336 111.195 114.554 -0.039 0.000 3.051 169 T HA 0.171 4.433 4.350 -0.147 0.000 0.255 169 T C 1.362 176.039 174.700 -0.038 0.000 1.085 169 T CA 0.947 63.041 62.100 -0.009 0.000 1.109 169 T CB 0.328 69.231 68.868 0.058 0.000 0.921 169 T HN 0.453 nan 8.240 nan 0.000 0.488 170 G N 1.504 110.231 108.800 -0.123 0.000 2.176 170 G HA2 -0.225 3.647 3.960 -0.147 0.000 0.253 170 G HA3 -0.225 3.647 3.960 -0.147 0.000 0.253 170 G C 0.015 174.900 174.900 -0.024 0.000 0.979 170 G CA 0.077 45.114 45.100 -0.106 0.000 0.641 170 G HN 0.663 nan 8.290 nan 0.000 0.530 171 K N -0.111 120.271 120.400 -0.031 0.000 2.185 171 K HA 0.534 4.766 4.320 -0.147 0.000 0.271 171 K C -0.530 176.032 176.600 -0.062 0.000 1.013 171 K CA -0.341 55.940 56.287 -0.010 0.000 0.943 171 K CB 0.764 33.213 32.500 -0.085 0.000 0.998 171 K HN 0.193 nan 8.250 nan 0.000 0.468 172 Y N 0.918 121.140 120.300 -0.130 0.000 2.387 172 Y HA 0.326 4.787 4.550 -0.150 0.000 0.330 172 Y C -0.390 175.338 175.900 -0.287 0.000 1.133 172 Y CA -0.438 57.653 58.100 -0.014 0.000 1.152 172 Y CB 0.956 39.531 38.460 0.192 0.000 1.215 172 Y HN 0.401 nan 8.280 nan 0.000 0.466 173 Y N -0.074 120.420 120.300 0.323 0.000 2.609 173 Y HA 0.786 5.249 4.550 -0.144 0.000 0.342 173 Y C -0.601 175.433 175.900 0.224 0.000 1.058 173 Y CA -1.630 56.638 58.100 0.281 0.000 1.055 173 Y CB 1.974 40.629 38.460 0.326 0.000 1.292 173 Y HN 0.583 nan 8.280 nan 0.000 0.476 174 A N 3.263 126.280 122.820 0.327 0.000 2.359 174 A HA 0.842 5.075 4.320 -0.147 0.000 0.303 174 A C -1.155 176.461 177.584 0.053 0.000 1.066 174 A CA -0.856 51.253 52.037 0.119 0.000 0.730 174 A CB 0.797 19.943 19.000 0.243 0.000 1.211 174 A HN 0.590 nan 8.150 nan 0.000 0.439 175 M N 2.750 122.221 119.600 -0.214 0.000 2.364 175 M HA 0.724 5.116 4.480 -0.147 0.000 0.334 175 M C -0.625 175.565 176.300 -0.183 0.000 1.107 175 M CA -0.830 54.352 55.300 -0.196 0.000 0.988 175 M CB 0.681 33.249 32.600 -0.053 0.000 1.673 175 M HN 0.420 nan 8.290 nan 0.000 0.441 176 V N -0.434 119.407 119.914 -0.122 0.000 3.074 176 V HA 0.948 4.980 4.120 -0.147 0.000 0.314 176 V C -0.229 175.861 176.094 -0.008 0.000 1.117 176 V CA -0.582 61.763 62.300 0.074 0.000 1.014 176 V CB 1.802 33.721 31.823 0.162 0.000 1.057 176 V HN 1.015 nan 8.190 nan 0.000 0.438 177 T N -0.419 114.210 114.554 0.124 0.000 2.778 177 T HA 0.839 5.101 4.350 -0.147 0.000 0.293 177 T C -0.276 174.533 174.700 0.182 0.000 1.144 177 T CA 0.216 62.409 62.100 0.154 0.000 1.010 177 T CB 1.907 70.909 68.868 0.224 0.000 1.325 177 T HN 1.424 nan 8.240 nan 0.000 0.515 178 G N 0.409 109.313 108.800 0.172 0.000 2.949 178 G HA2 0.511 4.383 3.960 -0.147 0.000 0.285 178 G HA3 0.511 4.383 3.960 -0.147 0.000 0.285 178 G C -0.069 174.896 174.900 0.109 0.000 1.395 178 G CA -0.621 44.559 45.100 0.135 0.000 0.901 178 G HN 0.577 nan 8.290 nan 0.000 0.519 179 K N -0.210 120.172 120.400 -0.030 0.000 2.555 179 K HA 0.053 4.285 4.320 -0.147 0.000 0.193 179 K C 0.725 177.316 176.600 -0.015 0.000 1.032 179 K CA 0.658 56.880 56.287 -0.109 0.000 1.004 179 K CB 0.650 33.016 32.500 -0.222 0.000 0.804 179 K HN 0.629 nan 8.250 nan 0.000 0.496 180 E N -0.520 119.694 120.200 0.024 0.000 2.630 180 E HA 0.132 4.394 4.350 -0.147 0.000 0.218 180 E C 0.303 176.937 176.600 0.057 0.000 0.977 180 E CA 0.092 56.513 56.400 0.034 0.000 1.038 180 E CB 0.967 30.679 29.700 0.021 0.000 1.051 180 E HN 0.368 nan 8.360 nan 0.000 0.487 181 G N 1.924 110.774 108.800 0.083 0.000 2.179 181 G HA2 -0.238 3.635 3.960 -0.147 0.000 0.220 181 G HA3 -0.238 3.635 3.960 -0.147 0.000 0.220 181 G C -0.078 174.883 174.900 0.102 0.000 0.990 181 G CA -0.276 44.880 45.100 0.093 0.000 0.646 181 G HN 0.220 nan 8.290 nan 0.000 0.517 182 E N -0.591 119.662 120.200 0.088 0.000 2.415 182 E HA 0.588 4.850 4.350 -0.147 0.000 0.262 182 E C -0.367 176.287 176.600 0.089 0.000 1.038 182 E CA 0.017 56.462 56.400 0.074 0.000 0.921 182 E CB 0.716 30.440 29.700 0.041 0.000 0.950 182 E HN 0.435 nan 8.360 nan 0.000 0.438 183 F N 0.826 120.661 119.950 -0.192 0.000 2.581 183 F HA 0.410 4.471 4.527 -0.778 0.000 0.311 183 F C -1.137 174.440 175.800 -0.371 0.000 1.113 183 F CA -0.483 57.299 58.000 -0.364 0.000 0.935 183 F CB 1.698 40.226 39.000 -0.786 0.000 1.232 183 F HN 0.369 nan 8.300 nan 0.000 0.445 184 E N 3.778 123.251 120.200 -1.211 0.000 2.331 184 E HA 0.263 4.525 4.350 -0.147 0.000 0.275 184 E C -1.857 174.129 176.600 -1.023 0.000 0.895 184 E CA -0.954 54.906 56.400 -0.899 0.000 0.753 184 E CB 2.548 32.028 29.700 -0.367 0.000 1.216 184 E HN 0.655 nan 8.360 nan 0.000 0.434 185 Q N 2.839 122.184 119.800 -0.758 0.000 2.321 185 Q HA 0.370 4.622 4.340 -0.147 0.000 0.270 185 Q C -1.821 174.012 176.000 -0.277 0.000 1.032 185 Q CA -0.618 54.953 55.803 -0.386 0.000 0.784 185 Q CB 1.095 29.706 28.738 -0.211 0.000 1.264 185 Q HN 0.490 nan 8.270 nan 0.000 0.448 186 Y N 1.147 121.469 120.300 0.036 0.000 2.409 186 Y HA 0.295 4.761 4.550 -0.140 0.000 0.339 186 Y C -0.164 175.848 175.900 0.186 0.000 1.033 186 Y CA -0.801 57.352 58.100 0.088 0.000 1.094 186 Y CB 1.838 40.323 38.460 0.041 0.000 1.210 186 Y HN 0.579 nan 8.280 nan 0.000 0.456 187 E N 3.855 124.212 120.200 0.262 0.000 2.146 187 E HA 0.384 4.646 4.350 -0.147 0.000 0.282 187 E C -1.452 175.186 176.600 0.064 0.000 0.989 187 E CA -0.455 55.980 56.400 0.058 0.000 0.799 187 E CB 0.626 30.341 29.700 0.025 0.000 1.088 187 E HN 0.616 nan 8.360 nan 0.000 0.397 188 L N 5.426 126.670 121.223 0.035 0.000 2.276 188 L HA 0.412 4.664 4.340 -0.147 0.000 0.286 188 L C 0.003 176.985 176.870 0.186 0.000 1.061 188 L CA -0.579 54.320 54.840 0.098 0.000 0.807 188 L CB 0.594 42.698 42.059 0.075 0.000 1.177 188 L HN 0.503 nan 8.230 nan 0.000 0.429 189 N N 2.266 121.076 118.700 0.183 0.000 2.277 189 N HA 0.562 5.214 4.740 -0.147 0.000 0.286 189 N C -1.131 174.518 175.510 0.231 0.000 1.140 189 N CA -0.770 52.404 53.050 0.205 0.000 0.799 189 N CB 2.351 40.888 38.487 0.083 0.000 1.596 189 N HN 0.531 nan 8.380 nan 0.000 0.473 190 A N 0.950 123.914 122.820 0.241 0.000 2.354 190 A HA 0.288 4.520 4.320 -0.147 0.000 0.281 190 A C 0.152 177.790 177.584 0.090 0.000 1.174 190 A CA -0.413 51.739 52.037 0.191 0.000 0.828 190 A CB -0.224 18.887 19.000 0.186 0.000 1.099 190 A HN 0.762 nan 8.150 nan 0.000 0.516 191 D N 1.982 122.431 120.400 0.083 0.000 2.414 191 D HA 0.133 4.685 4.640 -0.147 0.000 0.259 191 D C 0.433 176.755 176.300 0.037 0.000 1.269 191 D CA -0.283 53.754 54.000 0.062 0.000 1.028 191 D CB 0.414 41.260 40.800 0.076 0.000 1.093 191 D HN 0.380 nan 8.370 nan 0.000 0.545 192 K N -1.035 119.384 120.400 0.031 0.000 2.525 192 K HA 0.106 4.338 4.320 -0.147 0.000 0.192 192 K C 0.417 177.020 176.600 0.004 0.000 1.029 192 K CA 0.201 56.495 56.287 0.012 0.000 1.029 192 K CB -0.059 32.448 32.500 0.012 0.000 0.814 192 K HN 0.271 nan 8.250 nan 0.000 0.503 193 N N -0.166 118.547 118.700 0.021 0.000 2.184 193 N HA 0.056 4.708 4.740 -0.147 0.000 0.206 193 N C 0.454 175.849 175.510 -0.192 0.000 1.151 193 N CA 0.612 53.661 53.050 -0.002 0.000 0.878 193 N CB 1.608 40.184 38.487 0.149 0.000 1.014 193 N HN 0.252 nan 8.380 nan 0.000 0.512 194 G N 0.626 109.318 108.800 -0.180 0.000 2.142 194 G HA2 -0.256 3.616 3.960 -0.147 0.000 0.225 194 G HA3 -0.256 3.616 3.960 -0.147 0.000 0.225 194 G C -0.668 173.968 174.900 -0.439 0.000 1.015 194 G CA -0.001 44.913 45.100 -0.310 0.000 0.716 194 G HN 0.291 nan 8.290 nan 0.000 0.508 195 Y N -1.327 118.948 120.300 -0.041 0.000 2.665 195 Y HA 0.752 5.214 4.550 -0.146 0.000 0.336 195 Y C 0.647 176.505 175.900 -0.070 0.000 1.085 195 Y CA -1.486 56.571 58.100 -0.073 0.000 1.096 195 Y CB 1.255 39.667 38.460 -0.081 0.000 1.301 195 Y HN 0.087 nan 8.280 nan 0.000 0.493 196 I N 1.793 122.403 120.570 0.068 0.000 2.354 196 I HA 0.429 4.511 4.170 -0.147 0.000 0.292 196 I C -0.486 175.600 176.117 -0.053 0.000 0.989 196 I CA -0.428 60.840 61.300 -0.052 0.000 1.188 196 I CB 1.345 39.175 38.000 -0.283 0.000 1.342 196 I HN 0.638 nan 8.210 nan 0.000 0.457 197 S N 4.181 119.874 115.700 -0.011 0.000 2.600 197 S HA 0.885 5.268 4.470 -0.147 0.000 0.300 197 S C -0.391 174.211 174.600 0.004 0.000 1.087 197 S CA -0.748 57.439 58.200 -0.021 0.000 0.965 197 S CB 2.190 65.395 63.200 0.009 0.000 1.089 197 S HN 0.742 nan 8.310 nan 0.000 0.496 198 G N 0.694 109.501 108.800 0.012 0.000 2.542 198 G HA2 0.661 4.533 3.960 -0.147 0.000 0.311 198 G HA3 0.661 4.533 3.960 -0.147 0.000 0.311 198 G C -1.456 173.584 174.900 0.234 0.000 1.298 198 G CA -1.138 44.031 45.100 0.115 0.000 0.973 198 G HN 0.847 nan 8.290 nan 0.000 0.487 199 K N 1.752 122.306 120.400 0.257 0.000 2.502 199 K HA 0.401 4.633 4.320 -0.147 0.000 0.254 199 K C -0.454 176.179 176.600 0.056 0.000 0.947 199 K CA -1.016 55.372 56.287 0.169 0.000 0.834 199 K CB 2.613 35.168 32.500 0.092 0.000 1.112 199 K HN 0.278 nan 8.250 nan 0.000 0.427 200 K N 3.492 123.812 120.400 -0.133 0.000 2.160 200 K HA -0.027 4.205 4.320 -0.147 0.000 0.263 200 K C 0.969 177.436 176.600 -0.222 0.000 1.120 200 K CA 0.147 56.151 56.287 -0.471 0.000 1.115 200 K CB 0.202 32.407 32.500 -0.492 0.000 0.971 200 K HN 0.666 nan 8.250 nan 0.000 0.400 201 V N 0.890 120.717 119.914 -0.146 0.000 3.052 201 V HA 0.185 4.217 4.120 -0.147 0.000 0.254 201 V C 0.883 176.951 176.094 -0.043 0.000 1.100 201 V CA 0.309 62.593 62.300 -0.027 0.000 1.112 201 V CB -0.287 31.600 31.823 0.107 0.000 0.738 201 V HN 0.551 nan 8.190 nan 0.000 0.469 202 R N 0.013 120.441 120.500 -0.121 0.000 2.707 202 R HA 0.766 5.018 4.340 -0.147 0.000 0.272 202 R C -1.866 174.330 176.300 -0.173 0.000 1.011 202 R CA 0.150 56.209 56.100 -0.069 0.000 0.893 202 R CB 2.394 32.710 30.300 0.027 0.000 1.233 202 R HN 0.464 nan 8.270 nan 0.000 0.464 203 A N 2.545 125.329 122.820 -0.060 0.000 2.565 203 A HA 0.641 4.874 4.320 -0.147 0.000 0.298 203 A C -1.761 175.885 177.584 0.102 0.000 1.062 203 A CA -0.655 51.315 52.037 -0.112 0.000 0.723 203 A CB 0.955 19.875 19.000 -0.134 0.000 1.282 203 A HN 0.616 nan 8.150 nan 0.000 0.400 204 F N -0.274 119.745 119.950 0.114 0.000 2.773 204 F HA 0.891 5.704 4.527 0.476 0.000 0.314 204 F C -1.078 174.737 175.800 0.025 0.000 1.160 204 F CA -1.171 56.848 58.000 0.032 0.000 0.920 204 F CB 1.145 40.118 39.000 -0.044 0.000 1.323 204 F HN 0.575 nan 8.300 nan 0.000 0.457 205 K N 1.370 121.968 120.400 0.330 0.000 2.259 205 K HA 0.777 5.009 4.320 -0.147 0.000 0.252 205 K C -1.606 175.076 176.600 0.137 0.000 0.936 205 K CA -0.448 55.950 56.287 0.185 0.000 0.810 205 K CB 1.830 34.386 32.500 0.092 0.000 1.143 205 K HN 0.857 nan 8.250 nan 0.000 0.427 206 M N 2.918 122.570 119.600 0.087 0.000 2.598 206 M HA 0.306 4.699 4.480 -0.147 0.000 0.317 206 M C 1.151 177.451 176.300 -0.001 0.000 1.179 206 M CA -0.692 54.600 55.300 -0.013 0.000 0.936 206 M CB 1.764 34.338 32.600 -0.042 0.000 1.713 206 M HN 0.789 nan 8.290 nan 0.000 0.460 207 N N 0.360 119.045 118.700 -0.024 0.000 2.069 207 N HA -0.154 4.498 4.740 -0.147 0.000 0.196 207 N C -0.119 175.419 175.510 0.046 0.000 1.024 207 N CA 1.714 54.776 53.050 0.019 0.000 0.869 207 N CB 0.336 38.846 38.487 0.038 0.000 1.035 207 N HN 0.717 nan 8.380 nan 0.000 0.434 208 S N -1.442 114.298 115.700 0.067 0.000 2.720 208 S HA 0.186 4.568 4.470 -0.147 0.000 0.287 208 S C -0.773 173.887 174.600 0.101 0.000 1.168 208 S CA -0.908 57.340 58.200 0.080 0.000 0.832 208 S CB 1.929 65.183 63.200 0.090 0.000 1.166 208 S HN 0.245 nan 8.310 nan 0.000 0.493 209 Q N 1.212 121.073 119.800 0.102 0.000 2.320 209 Q HA 0.274 4.526 4.340 -0.147 0.000 0.311 209 Q C -0.176 175.939 176.000 0.192 0.000 1.083 209 Q CA 0.527 56.411 55.803 0.135 0.000 1.001 209 Q CB -0.038 28.768 28.738 0.115 0.000 1.074 209 Q HN 0.783 nan 8.270 nan 0.000 0.379 210 T N 0.382 115.074 114.554 0.231 0.000 2.930 210 T HA 0.484 4.746 4.350 -0.147 0.000 0.290 210 T C 0.104 174.972 174.700 0.279 0.000 1.052 210 T CA -0.625 61.617 62.100 0.237 0.000 1.017 210 T CB 2.046 71.036 68.868 0.203 0.000 1.137 210 T HN 0.796 nan 8.240 nan 0.000 0.511 211 E N 0.202 120.505 120.200 0.172 0.000 2.895 211 E HA 0.195 4.457 4.350 -0.147 0.000 0.254 211 E C 1.000 177.624 176.600 0.040 0.000 1.139 211 E CA -0.030 56.378 56.400 0.013 0.000 1.832 211 E CB -0.025 29.515 29.700 -0.267 0.000 2.683 211 E HN 0.910 nan 8.360 nan 0.000 1.040 212 G N 2.497 111.347 108.800 0.082 0.000 2.313 212 G HA2 0.345 4.217 3.960 -0.147 0.000 0.250 212 G HA3 0.345 4.217 3.960 -0.147 0.000 0.250 212 G C -0.370 174.621 174.900 0.151 0.000 1.281 212 G CA 0.357 45.525 45.100 0.113 0.000 0.917 212 G HN 0.154 nan 8.290 nan 0.000 0.501 213 M N 2.455 122.146 119.600 0.152 0.000 2.365 213 M HA 0.622 5.014 4.480 -0.147 0.000 0.287 213 M C -0.923 175.481 176.300 0.174 0.000 1.154 213 M CA -0.378 55.024 55.300 0.170 0.000 0.941 213 M CB 2.156 34.844 32.600 0.147 0.000 1.704 213 M HN 0.795 nan 8.290 nan 0.000 0.479 214 A N 2.917 125.866 122.820 0.216 0.000 2.549 214 A HA 1.002 5.234 4.320 -0.147 0.000 0.297 214 A C -1.817 175.930 177.584 0.272 0.000 1.061 214 A CA -0.400 51.776 52.037 0.232 0.000 0.690 214 A CB 1.763 20.896 19.000 0.222 0.000 1.287 214 A HN 1.142 nan 8.150 nan 0.000 0.402 215 A N 1.101 124.081 122.820 0.266 0.000 2.374 215 A HA 0.654 4.886 4.320 -0.147 0.000 0.305 215 A C -1.201 176.599 177.584 0.360 0.000 1.053 215 A CA -0.432 51.745 52.037 0.234 0.000 0.726 215 A CB 1.050 20.122 19.000 0.120 0.000 1.229 215 A HN 0.744 nan 8.150 nan 0.000 0.431 216 D N 1.814 122.418 120.400 0.341 0.000 2.325 216 D HA 0.169 4.721 4.640 -0.147 0.000 0.251 216 D C 0.011 176.613 176.300 0.503 0.000 1.196 216 D CA 0.085 54.349 54.000 0.440 0.000 0.866 216 D CB 0.989 42.025 40.800 0.393 0.000 1.101 216 D HN 0.431 nan 8.370 nan 0.000 0.476 217 D N 2.823 123.539 120.400 0.527 0.000 2.269 217 D HA -0.086 4.466 4.640 -0.147 0.000 0.208 217 D C 1.332 177.751 176.300 0.198 0.000 0.963 217 D CA 0.837 55.042 54.000 0.342 0.000 0.864 217 D CB 0.412 41.286 40.800 0.123 0.000 0.936 217 D HN 0.620 nan 8.370 nan 0.000 0.505 218 E N -0.882 119.464 120.200 0.243 0.000 2.102 218 E HA -0.040 4.222 4.350 -0.147 0.000 0.190 218 E C 1.285 177.891 176.600 0.009 0.000 0.971 218 E CA 0.403 56.841 56.400 0.064 0.000 0.821 218 E CB 0.040 29.750 29.700 0.017 0.000 0.777 218 E HN 0.343 nan 8.360 nan 0.000 0.460 219 Y N -0.074 120.313 120.300 0.144 0.000 2.510 219 Y HA 0.183 4.645 4.550 -0.148 0.000 0.273 219 Y C 1.388 177.336 175.900 0.079 0.000 1.119 219 Y CA 0.602 58.759 58.100 0.095 0.000 1.286 219 Y CB 1.060 39.572 38.460 0.087 0.000 1.061 219 Y HN 0.117 nan 8.280 nan 0.000 0.542 220 G N 0.639 109.599 108.800 0.266 0.000 2.212 220 G HA2 -0.236 3.636 3.960 -0.147 0.000 0.255 220 G HA3 -0.236 3.636 3.960 -0.147 0.000 0.255 220 G C -0.245 174.653 174.900 -0.004 0.000 1.062 220 G CA 0.270 45.470 45.100 0.167 0.000 0.815 220 G HN 0.210 nan 8.290 nan 0.000 0.497 221 S N -0.973 114.718 115.700 -0.016 0.000 2.578 221 S HA 0.824 5.206 4.470 -0.147 0.000 0.301 221 S C -0.404 174.020 174.600 -0.294 0.000 1.091 221 S CA -0.668 57.409 58.200 -0.206 0.000 1.032 221 S CB 2.301 65.333 63.200 -0.279 0.000 1.064 221 S HN 1.097 nan 8.310 nan 0.000 0.508 222 L N 2.488 123.473 121.223 -0.397 0.000 2.386 222 L HA 0.655 4.907 4.340 -0.147 0.000 0.271 222 L C -2.137 174.554 176.870 -0.298 0.000 0.993 222 L CA -0.423 54.275 54.840 -0.237 0.000 0.819 222 L CB 1.042 43.015 42.059 -0.144 0.000 1.294 222 L HN 0.656 nan 8.230 nan 0.000 0.414 223 Y N 5.373 125.736 120.300 0.105 0.000 2.350 223 Y HA 0.663 5.127 4.550 -0.144 0.000 0.338 223 Y C -0.301 175.702 175.900 0.172 0.000 0.961 223 Y CA -0.626 57.553 58.100 0.132 0.000 1.100 223 Y CB 1.696 40.199 38.460 0.070 0.000 1.179 223 Y HN 0.393 nan 8.280 nan 0.000 0.454 224 I N 2.892 123.695 120.570 0.389 0.000 2.465 224 I HA 0.637 4.719 4.170 -0.147 0.000 0.291 224 I C -0.477 175.861 176.117 0.369 0.000 1.014 224 I CA -1.116 60.385 61.300 0.335 0.000 1.093 224 I CB 1.932 40.113 38.000 0.301 0.000 1.267 224 I HN 0.710 nan 8.210 nan 0.000 0.431 225 A N 5.287 128.276 122.820 0.281 0.000 2.253 225 A HA 0.333 4.565 4.320 -0.147 0.000 0.316 225 A C -0.114 177.630 177.584 0.266 0.000 1.327 225 A CA -0.405 51.786 52.037 0.256 0.000 0.917 225 A CB 0.228 19.338 19.000 0.182 0.000 1.162 225 A HN 0.775 nan 8.150 nan 0.000 0.535 226 E N 2.878 123.280 120.200 0.337 0.000 1.941 226 E HA 0.106 4.369 4.350 -0.147 0.000 0.275 226 E C 0.497 177.225 176.600 0.214 0.000 1.113 226 E CA -0.156 56.424 56.400 0.300 0.000 0.878 226 E CB 0.259 30.221 29.700 0.436 0.000 1.070 226 E HN 0.796 nan 8.360 nan 0.000 0.399 227 E N 2.784 123.091 120.200 0.179 0.000 2.181 227 E HA -0.291 3.971 4.350 -0.147 0.000 0.225 227 E C 0.578 177.244 176.600 0.109 0.000 1.073 227 E CA 1.829 58.312 56.400 0.139 0.000 0.916 227 E CB 0.051 29.836 29.700 0.143 0.000 0.793 227 E HN 0.564 nan 8.360 nan 0.000 0.472 228 D N -0.989 119.476 120.400 0.108 0.000 2.339 228 D HA 0.034 4.586 4.640 -0.147 0.000 0.217 228 D C 1.336 177.684 176.300 0.080 0.000 1.050 228 D CA 0.324 54.373 54.000 0.081 0.000 0.856 228 D CB 0.350 41.192 40.800 0.071 0.000 0.922 228 D HN 0.186 nan 8.370 nan 0.000 0.518 229 E N 0.126 120.395 120.200 0.114 0.000 2.357 229 E HA 0.445 4.707 4.350 -0.147 0.000 0.190 229 E C 0.556 177.186 176.600 0.051 0.000 1.022 229 E CA 0.213 56.680 56.400 0.112 0.000 1.068 229 E CB 0.690 30.516 29.700 0.210 0.000 1.465 229 E HN 0.046 nan 8.360 nan 0.000 0.503 230 A N 0.334 123.194 122.820 0.066 0.000 2.506 230 A HA 0.641 4.873 4.320 -0.147 0.000 0.305 230 A C -1.502 176.030 177.584 -0.086 0.000 1.166 230 A CA -0.643 51.321 52.037 -0.121 0.000 0.638 230 A CB 0.544 19.294 19.000 -0.418 0.000 1.336 230 A HN 0.118 nan 8.150 nan 0.000 0.493 231 I N 0.412 120.849 120.570 -0.222 0.000 2.378 231 I HA 0.406 4.488 4.170 -0.147 0.000 0.291 231 I C -1.080 174.885 176.117 -0.253 0.000 0.992 231 I CA -0.132 61.116 61.300 -0.087 0.000 1.154 231 I CB 1.309 39.239 38.000 -0.116 0.000 1.315 231 I HN 0.673 nan 8.210 nan 0.000 0.448 232 W N 5.432 126.746 121.300 0.023 0.000 2.576 232 W HA 0.566 5.170 4.660 -0.094 0.000 0.360 232 W C -0.110 176.340 176.519 -0.115 0.000 1.109 232 W CA -0.649 56.638 57.345 -0.096 0.000 1.237 232 W CB 1.050 30.455 29.460 -0.092 0.000 1.369 232 W HN 0.197 nan 8.180 nan 0.000 0.609 233 K N 2.053 122.389 120.400 -0.107 0.000 2.545 233 K HA 0.516 4.748 4.320 -0.147 0.000 0.252 233 K C -1.654 174.670 176.600 -0.460 0.000 0.948 233 K CA -0.405 55.727 56.287 -0.259 0.000 0.827 233 K CB 0.790 33.153 32.500 -0.228 0.000 1.128 233 K HN 0.376 nan 8.250 nan 0.000 0.429 234 F N 0.149 119.978 119.950 -0.201 0.000 2.661 234 F HA 0.426 4.931 4.527 -0.036 0.000 0.347 234 F C 0.649 176.313 175.800 -0.226 0.000 1.086 234 F CA -0.812 57.079 58.000 -0.181 0.000 1.016 234 F CB 1.838 40.736 39.000 -0.169 0.000 1.368 234 F HN 0.305 nan 8.300 nan 0.000 0.505 235 S N -0.311 115.426 115.700 0.061 0.000 2.585 235 S HA 0.593 4.975 4.470 -0.147 0.000 0.277 235 S C 0.561 175.093 174.600 -0.113 0.000 1.241 235 S CA -0.076 58.093 58.200 -0.050 0.000 1.041 235 S CB 1.290 64.477 63.200 -0.021 0.000 0.987 235 S HN 0.708 nan 8.310 nan 0.000 0.512 236 A N 3.240 125.902 122.820 -0.262 0.000 2.178 236 A HA 0.244 4.476 4.320 -0.147 0.000 0.211 236 A C 0.695 178.006 177.584 -0.455 0.000 1.157 236 A CA 0.204 51.920 52.037 -0.534 0.000 0.780 236 A CB -0.122 18.167 19.000 -1.185 0.000 0.828 236 A HN 0.757 nan 8.150 nan 0.000 0.476 237 E N 0.694 120.768 120.200 -0.210 0.000 2.373 237 E HA 0.100 4.362 4.350 -0.147 0.000 0.267 237 E C -1.569 174.951 176.600 -0.133 0.000 1.032 237 E CA -1.904 54.421 56.400 -0.125 0.000 0.889 237 E CB 0.557 30.251 29.700 -0.011 0.000 0.984 237 E HN 0.192 nan 8.360 nan 0.000 0.425 238 P HA -0.174 nan 4.420 nan 0.000 0.218 238 P C 0.135 177.442 177.300 0.013 0.000 1.148 238 P CA 1.269 64.334 63.100 -0.058 0.000 0.822 238 P CB 0.173 31.878 31.700 0.008 0.000 0.784 239 D N -1.047 119.364 120.400 0.018 0.000 2.434 239 D HA 0.154 4.706 4.640 -0.147 0.000 0.232 239 D C 1.720 178.035 176.300 0.025 0.000 1.166 239 D CA -0.182 53.837 54.000 0.030 0.000 0.830 239 D CB -0.953 39.868 40.800 0.034 0.000 0.960 239 D HN 0.099 nan 8.370 nan 0.000 0.497 240 G N -0.406 108.408 108.800 0.024 0.000 2.539 240 G HA2 0.422 4.294 3.960 -0.147 0.000 0.215 240 G HA3 0.422 4.294 3.960 -0.147 0.000 0.215 240 G C 0.937 175.858 174.900 0.035 0.000 1.141 240 G CA 0.025 45.140 45.100 0.024 0.000 0.806 240 G HN 0.746 nan 8.290 nan 0.000 0.533 241 G N -0.601 108.232 108.800 0.055 0.000 2.712 241 G HA2 0.071 3.943 3.960 -0.147 0.000 0.683 241 G HA3 0.071 3.943 3.960 -0.147 0.000 0.683 241 G C 0.621 175.504 174.900 -0.029 0.000 1.320 241 G CA 0.343 45.461 45.100 0.030 0.000 0.847 241 G HN 1.158 nan 8.290 nan 0.000 0.553 242 S N -0.500 115.087 115.700 -0.189 0.000 2.660 242 S HA 0.196 4.578 4.470 -0.147 0.000 0.227 242 S C 0.615 175.063 174.600 -0.254 0.000 0.948 242 S CA 0.492 58.328 58.200 -0.608 0.000 0.948 242 S CB -0.325 62.460 63.200 -0.692 0.000 0.779 242 S HN 1.361 nan 8.310 nan 0.000 0.487 243 N N 1.914 120.561 118.700 -0.088 0.000 2.401 243 N HA 0.521 5.173 4.740 -0.147 0.000 0.255 243 N C -0.177 175.226 175.510 -0.179 0.000 1.110 243 N CA -0.362 52.631 53.050 -0.096 0.000 0.949 243 N CB 0.908 39.353 38.487 -0.070 0.000 1.110 243 N HN 0.279 nan 8.380 nan 0.000 0.490 244 G N 0.036 108.616 108.800 -0.367 0.000 2.638 244 G HA2 0.554 4.426 3.960 -0.147 0.000 0.302 244 G HA3 0.554 4.426 3.960 -0.147 0.000 0.302 244 G C -0.678 174.115 174.900 -0.178 0.000 1.365 244 G CA -0.794 43.868 45.100 -0.730 0.000 0.987 244 G HN 0.686 nan 8.290 nan 0.000 0.495 245 T N -1.195 113.243 114.554 -0.194 0.000 2.929 245 T HA 0.623 4.885 4.350 -0.147 0.000 0.284 245 T C -0.002 174.543 174.700 -0.259 0.000 1.014 245 T CA -0.595 61.424 62.100 -0.134 0.000 1.051 245 T CB 1.585 70.368 68.868 -0.143 0.000 1.028 245 T HN 0.401 nan 8.240 nan 0.000 0.485 246 V N 4.382 124.038 119.914 -0.430 0.000 2.583 246 V HA 0.190 4.222 4.120 -0.147 0.000 0.287 246 V C 0.972 176.848 176.094 -0.364 0.000 1.051 246 V CA -0.603 61.306 62.300 -0.652 0.000 1.010 246 V CB 0.852 32.228 31.823 -0.745 0.000 0.988 246 V HN 0.842 nan 8.190 nan 0.000 0.478 247 I N 1.581 121.945 120.570 -0.343 0.000 2.810 247 I HA 0.257 4.339 4.170 -0.147 0.000 0.262 247 I C 0.648 176.635 176.117 -0.218 0.000 1.131 247 I CA 1.182 62.337 61.300 -0.243 0.000 1.453 247 I CB -0.069 37.773 38.000 -0.263 0.000 1.161 247 I HN 0.678 nan 8.210 nan 0.000 0.444 248 D N 0.158 120.411 120.400 -0.244 0.000 2.706 248 D HA 0.248 4.800 4.640 -0.147 0.000 0.227 248 D C -0.835 175.374 176.300 -0.152 0.000 1.233 248 D CA -0.440 53.491 54.000 -0.115 0.000 0.768 248 D CB 2.168 43.007 40.800 0.065 0.000 1.490 248 D HN -0.071 nan 8.370 nan 0.000 0.458 249 R N 0.528 120.954 120.500 -0.124 0.000 2.643 249 R HA 0.741 4.993 4.340 -0.147 0.000 0.272 249 R C -0.050 176.210 176.300 -0.066 0.000 0.995 249 R CA -0.936 55.093 56.100 -0.119 0.000 1.032 249 R CB 1.210 31.436 30.300 -0.123 0.000 1.126 249 R HN 0.312 nan 8.270 nan 0.000 0.505 250 A N 2.067 124.863 122.820 -0.040 0.000 3.118 250 A HA 0.046 4.278 4.320 -0.147 0.000 0.256 250 A C 0.135 177.700 177.584 -0.031 0.000 1.667 250 A CA -0.445 51.583 52.037 -0.015 0.000 1.338 250 A CB -0.701 18.306 19.000 0.011 0.000 1.127 250 A HN 0.743 nan 8.150 nan 0.000 0.634 251 D N -0.573 119.790 120.400 -0.062 0.000 2.340 251 D HA 0.200 4.752 4.640 -0.147 0.000 0.220 251 D C 1.196 177.456 176.300 -0.067 0.000 1.039 251 D CA 0.711 54.669 54.000 -0.071 0.000 0.866 251 D CB -0.191 40.546 40.800 -0.105 0.000 0.913 251 D HN 0.777 nan 8.370 nan 0.000 0.523 252 G N 0.426 109.192 108.800 -0.055 0.000 2.176 252 G HA2 -0.367 3.505 3.960 -0.147 0.000 0.253 252 G HA3 -0.367 3.505 3.960 -0.147 0.000 0.253 252 G C 1.276 176.143 174.900 -0.055 0.000 0.979 252 G CA 0.277 45.351 45.100 -0.043 0.000 0.641 252 G HN 0.387 nan 8.290 nan 0.000 0.530 253 R N -0.988 119.442 120.500 -0.117 0.000 2.052 253 R HA 0.166 4.418 4.340 -0.147 0.000 0.224 253 R C 1.992 178.240 176.300 -0.087 0.000 1.149 253 R CA 1.552 57.544 56.100 -0.180 0.000 0.962 253 R CB -0.146 29.913 30.300 -0.402 0.000 0.856 253 R HN 0.681 nan 8.270 nan 0.000 0.433 254 H N -1.534 117.456 119.070 -0.133 0.000 2.695 254 H HA 0.292 4.759 4.556 -0.148 0.000 0.267 254 H C -0.012 175.303 175.328 -0.023 0.000 0.973 254 H CA -0.284 55.676 56.048 -0.148 0.000 1.223 254 H CB 0.951 30.559 29.762 -0.256 0.000 1.442 254 H HN -0.086 nan 8.280 nan 0.000 0.478 255 L N 1.088 122.372 121.223 0.100 0.000 2.381 255 L HA 0.462 4.714 4.340 -0.147 0.000 0.268 255 L C -0.749 176.132 176.870 0.018 0.000 0.997 255 L CA -0.675 54.207 54.840 0.070 0.000 0.818 255 L CB 2.540 44.659 42.059 0.099 0.000 1.310 255 L HN -0.076 nan 8.230 nan 0.000 0.416 256 T N 1.924 116.480 114.554 0.004 0.000 2.840 256 T HA 0.369 4.631 4.350 -0.147 0.000 0.287 256 T C -2.648 172.050 174.700 -0.003 0.000 0.991 256 T CA -1.381 60.714 62.100 -0.008 0.000 0.964 256 T CB 1.850 70.704 68.868 -0.022 0.000 0.954 256 T HN 0.225 nan 8.240 nan 0.000 0.438 257 P HA 0.018 nan 4.420 nan 0.000 0.263 257 P C -0.395 176.915 177.300 0.015 0.000 1.168 257 P CA 0.118 63.232 63.100 0.022 0.000 0.759 257 P CB 0.444 32.159 31.700 0.025 0.000 0.782 258 D N 2.607 123.023 120.400 0.026 0.000 2.312 258 D HA 0.252 4.804 4.640 -0.147 0.000 0.248 258 D C 0.502 176.829 176.300 0.045 0.000 1.086 258 D CA -0.142 53.887 54.000 0.048 0.000 0.948 258 D CB 1.052 41.893 40.800 0.068 0.000 1.162 258 D HN 0.233 nan 8.370 nan 0.000 0.446 259 I N 1.989 122.599 120.570 0.067 0.000 2.312 259 I HA 0.057 4.139 4.170 -0.147 0.000 0.291 259 I C 1.154 177.322 176.117 0.086 0.000 1.031 259 I CA -0.341 61.004 61.300 0.074 0.000 1.293 259 I CB 0.817 38.873 38.000 0.093 0.000 1.403 259 I HN 0.140 nan 8.210 nan 0.000 0.484 260 E N 4.212 124.456 120.200 0.074 0.000 3.686 260 E HA 0.327 4.589 4.350 -0.147 0.000 0.357 260 E C 0.697 177.355 176.600 0.098 0.000 0.562 260 E CA -0.411 56.034 56.400 0.076 0.000 2.008 260 E CB -0.497 29.237 29.700 0.057 0.000 2.161 260 E HN 0.600 nan 8.360 nan 0.000 0.464 261 G N 0.941 109.805 108.800 0.106 0.000 2.583 261 G HA2 0.213 4.085 3.960 -0.147 0.000 0.230 261 G HA3 0.213 4.085 3.960 -0.147 0.000 0.230 261 G C -0.588 174.414 174.900 0.170 0.000 1.249 261 G CA 0.179 45.361 45.100 0.137 0.000 0.857 261 G HN 0.009 nan 8.290 nan 0.000 0.569 262 L N 0.038 121.365 121.223 0.173 0.000 2.424 262 L HA 0.834 5.086 4.340 -0.147 0.000 0.258 262 L C 0.170 177.153 176.870 0.188 0.000 0.995 262 L CA -0.430 54.518 54.840 0.179 0.000 0.821 262 L CB 2.612 44.767 42.059 0.161 0.000 1.383 262 L HN 0.828 nan 8.230 nan 0.000 0.410 263 T N 2.144 116.811 114.554 0.188 0.000 2.893 263 T HA 0.671 4.933 4.350 -0.147 0.000 0.337 263 T C -1.789 172.997 174.700 0.143 0.000 1.587 263 T CA -0.334 61.882 62.100 0.193 0.000 1.066 263 T CB 0.829 69.844 68.868 0.244 0.000 1.414 263 T HN 0.360 nan 8.240 nan 0.000 0.488 264 I N 3.577 124.208 120.570 0.101 0.000 2.406 264 I HA 0.425 4.507 4.170 -0.147 0.000 0.290 264 I C -1.110 174.962 176.117 -0.074 0.000 0.999 264 I CA -1.002 60.260 61.300 -0.063 0.000 1.124 264 I CB 1.676 39.515 38.000 -0.267 0.000 1.289 264 I HN 0.648 nan 8.210 nan 0.000 0.441 265 Y N 7.081 127.284 120.300 -0.161 0.000 2.326 265 Y HA 0.406 4.867 4.550 -0.148 0.000 0.337 265 Y C -1.259 174.533 175.900 -0.180 0.000 1.023 265 Y CA -0.516 57.505 58.100 -0.133 0.000 1.143 265 Y CB 0.606 38.966 38.460 -0.167 0.000 1.183 265 Y HN 0.349 nan 8.280 nan 0.000 0.485 266 Y N 5.645 125.598 120.300 -0.578 0.000 2.434 266 Y HA 0.623 5.084 4.550 -0.148 0.000 0.341 266 Y C 0.464 176.073 175.900 -0.484 0.000 0.965 266 Y CA -0.455 57.428 58.100 -0.362 0.000 1.205 266 Y CB 0.598 38.944 38.460 -0.189 0.000 1.121 266 Y HN 0.792 nan 8.280 nan 0.000 0.507 267 A N 2.295 125.060 122.820 -0.092 0.000 2.247 267 A HA 0.878 5.110 4.320 -0.147 0.000 0.313 267 A C -0.011 177.651 177.584 0.130 0.000 1.109 267 A CA -0.425 51.681 52.037 0.116 0.000 0.890 267 A CB 0.182 19.353 19.000 0.286 0.000 1.239 267 A HN 0.769 nan 8.150 nan 0.000 0.506 268 A N -0.465 122.462 122.820 0.178 0.000 2.332 268 A HA 0.486 4.718 4.320 -0.147 0.000 0.258 268 A C -0.025 177.626 177.584 0.111 0.000 1.087 268 A CA 0.318 52.433 52.037 0.130 0.000 0.802 268 A CB -0.224 18.857 19.000 0.135 0.000 1.042 268 A HN 1.024 nan 8.150 nan 0.000 0.489 269 D N 0.110 120.558 120.400 0.080 0.000 2.723 269 D HA -0.190 4.362 4.640 -0.147 0.000 0.236 269 D C 0.953 177.304 176.300 0.085 0.000 1.138 269 D CA 2.044 56.084 54.000 0.066 0.000 0.676 269 D CB -1.560 39.280 40.800 0.068 0.000 1.069 269 D HN 1.944 nan 8.370 nan 0.000 0.430 270 G N -0.891 107.970 108.800 0.101 0.000 2.168 270 G HA2 -0.361 3.511 3.960 -0.147 0.000 0.263 270 G HA3 -0.361 3.511 3.960 -0.147 0.000 0.263 270 G C 0.502 175.544 174.900 0.237 0.000 0.977 270 G CA 0.943 46.168 45.100 0.208 0.000 0.659 270 G HN 0.427 nan 8.290 nan 0.000 0.533 271 K N 0.038 120.502 120.400 0.106 0.000 2.240 271 K HA 0.811 5.043 4.320 -0.147 0.000 0.237 271 K C 0.716 177.263 176.600 -0.088 0.000 1.027 271 K CA 0.226 56.502 56.287 -0.019 0.000 0.937 271 K CB 1.516 33.987 32.500 -0.050 0.000 1.171 271 K HN 1.205 nan 8.250 nan 0.000 0.479 272 G N -0.514 108.092 108.800 -0.324 0.000 2.352 272 G HA2 0.219 4.092 3.960 -0.147 0.000 0.283 272 G HA3 0.219 4.092 3.960 -0.147 0.000 0.283 272 G C -2.119 172.382 174.900 -0.665 0.000 1.308 272 G CA -0.840 44.050 45.100 -0.350 0.000 0.892 272 G HN 0.338 nan 8.290 nan 0.000 0.504 273 Y N -1.424 118.935 120.300 0.098 0.000 2.581 273 Y HA 0.737 5.199 4.550 -0.148 0.000 0.345 273 Y C -0.317 175.589 175.900 0.010 0.000 1.036 273 Y CA -0.922 57.205 58.100 0.045 0.000 1.042 273 Y CB 2.295 40.807 38.460 0.086 0.000 1.289 273 Y HN 0.628 nan 8.280 nan 0.000 0.471 274 L N 3.353 124.684 121.223 0.181 0.000 2.294 274 L HA 0.544 4.796 4.340 -0.147 0.000 0.283 274 L C -1.738 175.264 176.870 0.220 0.000 1.015 274 L CA -0.388 54.475 54.840 0.039 0.000 0.831 274 L CB 0.335 42.273 42.059 -0.202 0.000 1.217 274 L HN 0.460 nan 8.230 nan 0.000 0.420 275 L N 4.728 126.091 121.223 0.234 0.000 2.325 275 L HA 0.806 5.058 4.340 -0.147 0.000 0.279 275 L C 0.105 177.155 176.870 0.300 0.000 1.054 275 L CA -0.398 54.626 54.840 0.307 0.000 0.804 275 L CB 1.304 43.596 42.059 0.389 0.000 1.200 275 L HN 0.825 nan 8.230 nan 0.000 0.436 276 A N 1.950 124.959 122.820 0.316 0.000 2.422 276 A HA 0.488 4.720 4.320 -0.147 0.000 0.302 276 A C -0.399 177.324 177.584 0.232 0.000 1.041 276 A CA -0.446 51.751 52.037 0.267 0.000 0.708 276 A CB 1.698 20.858 19.000 0.267 0.000 1.257 276 A HN 0.582 nan 8.150 nan 0.000 0.414 277 S N 1.452 117.265 115.700 0.188 0.000 2.411 277 S HA 0.300 4.682 4.470 -0.147 0.000 0.304 277 S C 0.423 174.996 174.600 -0.044 0.000 1.098 277 S CA 0.027 58.259 58.200 0.054 0.000 1.068 277 S CB -0.068 63.193 63.200 0.101 0.000 1.032 277 S HN 1.055 nan 8.310 nan 0.000 0.511 278 S N 4.693 120.305 115.700 -0.146 0.000 3.869 278 S HA 0.140 4.523 4.470 -0.147 0.000 0.241 278 S C 1.283 175.788 174.600 -0.158 0.000 1.363 278 S CA -0.444 57.694 58.200 -0.104 0.000 0.894 278 S CB -0.074 63.071 63.200 -0.092 0.000 1.519 278 S HN 0.902 nan 8.310 nan 0.000 0.470 279 Q N 2.832 122.568 119.800 -0.106 0.000 2.297 279 Q HA -0.114 4.138 4.340 -0.147 0.000 0.208 279 Q C 1.900 177.854 176.000 -0.077 0.000 0.981 279 Q CA 1.530 57.274 55.803 -0.098 0.000 0.876 279 Q CB -0.449 28.266 28.738 -0.040 0.000 0.921 279 Q HN 0.884 nan 8.270 nan 0.000 0.446 280 G N 1.156 109.923 108.800 -0.055 0.000 2.432 280 G HA2 -0.238 3.634 3.960 -0.147 0.000 0.219 280 G HA3 -0.238 3.634 3.960 -0.147 0.000 0.219 280 G C 0.915 175.781 174.900 -0.056 0.000 1.135 280 G CA 1.037 46.112 45.100 -0.041 0.000 0.767 280 G HN 0.546 nan 8.290 nan 0.000 0.550 281 N N -1.614 117.037 118.700 -0.082 0.000 2.299 281 N HA 0.083 4.735 4.740 -0.147 0.000 0.246 281 N C 0.356 175.790 175.510 -0.128 0.000 1.254 281 N CA 0.253 53.251 53.050 -0.088 0.000 0.879 281 N CB 0.159 38.601 38.487 -0.074 0.000 1.214 281 N HN -0.061 nan 8.380 nan 0.000 0.510 282 S N -0.887 114.716 115.700 -0.162 0.000 3.521 282 S HA -0.197 4.186 4.470 -0.147 0.000 0.362 282 S C -0.034 174.354 174.600 -0.353 0.000 1.044 282 S CA 1.067 59.131 58.200 -0.226 0.000 1.091 282 S CB -1.797 61.327 63.200 -0.127 0.000 0.908 282 S HN 0.746 nan 8.310 nan 0.000 0.473 283 S N -0.626 114.817 115.700 -0.428 0.000 2.739 283 S HA 0.860 5.242 4.470 -0.147 0.000 0.306 283 S C -1.256 172.859 174.600 -0.808 0.000 1.115 283 S CA -0.592 57.319 58.200 -0.482 0.000 0.985 283 S CB 0.862 63.922 63.200 -0.234 0.000 1.133 283 S HN 0.305 nan 8.310 nan 0.000 0.541 284 Y N 0.498 120.513 120.300 -0.475 0.000 2.354 284 Y HA 0.619 5.080 4.550 -0.148 0.000 0.330 284 Y C 0.243 175.929 175.900 -0.357 0.000 1.011 284 Y CA -0.821 56.978 58.100 -0.501 0.000 1.099 284 Y CB 1.485 39.328 38.460 -1.029 0.000 1.179 284 Y HN 0.769 nan 8.280 nan 0.000 0.442 285 A N 4.511 127.340 122.820 0.015 0.000 2.310 285 A HA 0.811 5.043 4.320 -0.147 0.000 0.299 285 A C -0.578 177.013 177.584 0.011 0.000 1.147 285 A CA -0.496 51.552 52.037 0.019 0.000 0.818 285 A CB 0.308 19.378 19.000 0.116 0.000 1.096 285 A HN 0.759 nan 8.150 nan 0.000 0.495 286 I N 1.693 122.146 120.570 -0.194 0.000 2.433 286 I HA 0.476 4.558 4.170 -0.147 0.000 0.292 286 I C -1.100 174.792 176.117 -0.375 0.000 1.001 286 I CA -0.343 60.872 61.300 -0.142 0.000 1.119 286 I CB 1.437 39.347 38.000 -0.150 0.000 1.289 286 I HN 0.684 nan 8.210 nan 0.000 0.438 287 Y N 2.862 123.203 120.300 0.069 0.000 2.665 287 Y HA 0.424 4.889 4.550 -0.142 0.000 0.336 287 Y C 0.127 176.088 175.900 0.102 0.000 1.085 287 Y CA -1.007 57.128 58.100 0.058 0.000 1.096 287 Y CB 1.166 39.648 38.460 0.036 0.000 1.301 287 Y HN 0.442 nan 8.280 nan 0.000 0.493 288 E N 0.534 120.860 120.200 0.211 0.000 2.349 288 E HA 0.241 4.503 4.350 -0.147 0.000 0.262 288 E C 0.556 177.146 176.600 -0.017 0.000 1.088 288 E CA -0.613 55.826 56.400 0.065 0.000 0.899 288 E CB 1.259 30.962 29.700 0.004 0.000 1.044 288 E HN 0.487 nan 8.360 nan 0.000 0.420 289 R N 0.704 121.129 120.500 -0.124 0.000 2.057 289 R HA -0.054 4.198 4.340 -0.147 0.000 0.224 289 R C 0.219 176.399 176.300 -0.200 0.000 1.136 289 R CA 0.972 56.979 56.100 -0.155 0.000 0.968 289 R CB 0.124 30.322 30.300 -0.170 0.000 0.863 289 R HN 0.534 nan 8.270 nan 0.000 0.433 290 Q N -0.722 118.960 119.800 -0.197 0.000 2.417 290 Q HA 0.363 4.615 4.340 -0.147 0.000 0.241 290 Q C 0.905 176.817 176.000 -0.146 0.000 1.008 290 Q CA 0.499 56.166 55.803 -0.228 0.000 0.901 290 Q CB 0.196 28.876 28.738 -0.097 0.000 1.259 290 Q HN 0.419 nan 8.270 nan 0.000 0.489 291 G N 1.042 109.755 108.800 -0.145 0.000 2.629 291 G HA2 -0.353 3.520 3.960 -0.147 0.000 0.313 291 G HA3 -0.353 3.520 3.960 -0.147 0.000 0.313 291 G C 0.306 175.174 174.900 -0.053 0.000 1.217 291 G CA 0.374 45.430 45.100 -0.074 0.000 0.994 291 G HN 0.573 nan 8.290 nan 0.000 0.549 292 Q N 2.056 121.842 119.800 -0.023 0.000 2.322 292 Q HA 0.132 4.384 4.340 -0.147 0.000 0.203 292 Q C 0.885 176.895 176.000 0.017 0.000 0.923 292 Q CA 0.482 56.280 55.803 -0.007 0.000 0.949 292 Q CB -0.399 28.339 28.738 -0.000 0.000 1.039 292 Q HN 0.685 nan 8.270 nan 0.000 0.496 293 N N 1.547 120.260 118.700 0.021 0.000 2.705 293 N HA -0.151 4.501 4.740 -0.147 0.000 0.255 293 N C -0.604 175.007 175.510 0.167 0.000 1.008 293 N CA 0.740 53.827 53.050 0.061 0.000 0.742 293 N CB -0.445 38.053 38.487 0.018 0.000 0.906 293 N HN 0.195 nan 8.380 nan 0.000 0.541 294 K N 0.616 121.106 120.400 0.150 0.000 2.319 294 K HA 0.023 4.255 4.320 -0.147 0.000 0.265 294 K C 0.515 177.274 176.600 0.264 0.000 1.000 294 K CA -0.247 56.160 56.287 0.200 0.000 0.943 294 K CB 0.416 32.981 32.500 0.108 0.000 0.950 294 K HN 0.243 nan 8.250 nan 0.000 0.485 295 Y N 1.676 122.041 120.300 0.108 0.000 2.526 295 Y HA -0.038 4.424 4.550 -0.148 0.000 0.330 295 Y C 0.796 176.582 175.900 -0.190 0.000 1.156 295 Y CA 0.268 58.246 58.100 -0.204 0.000 1.419 295 Y CB 0.459 38.712 38.460 -0.345 0.000 1.250 295 Y HN 0.290 nan 8.280 nan 0.000 0.540 296 V N 4.815 124.234 119.914 -0.824 0.000 2.602 296 V HA 0.492 4.525 4.120 -0.147 0.000 0.235 296 V C 0.623 176.143 176.094 -0.957 0.000 1.087 296 V CA 0.775 62.688 62.300 -0.645 0.000 1.117 296 V CB -0.405 31.220 31.823 -0.329 0.000 0.820 296 V HN 0.938 nan 8.190 nan 0.000 0.490 297 A N 0.418 122.649 122.820 -0.980 0.000 2.493 297 A HA 0.685 4.917 4.320 -0.147 0.000 0.300 297 A C -2.205 175.228 177.584 -0.251 0.000 1.152 297 A CA 0.069 51.795 52.037 -0.518 0.000 0.643 297 A CB 1.386 20.480 19.000 0.158 0.000 1.316 297 A HN 0.537 nan 8.150 nan 0.000 0.469 298 D N -1.694 118.709 120.400 0.005 0.000 2.661 298 D HA 0.758 5.310 4.640 -0.147 0.000 0.228 298 D C -0.708 175.487 176.300 -0.175 0.000 1.183 298 D CA -0.368 53.631 54.000 -0.002 0.000 0.844 298 D CB 1.415 42.275 40.800 0.101 0.000 1.555 298 D HN 1.261 nan 8.370 nan 0.000 0.453 299 F N -1.999 117.704 119.950 -0.412 0.000 2.711 299 F HA 0.656 5.095 4.527 -0.146 0.000 0.313 299 F C -1.620 174.100 175.800 -0.132 0.000 1.141 299 F CA -0.919 56.729 58.000 -0.586 0.000 0.941 299 F CB 1.450 39.632 39.000 -1.364 0.000 1.349 299 F HN 0.364 nan 8.300 nan 0.000 0.464 300 Q N 1.205 121.023 119.800 0.030 0.000 2.423 300 Q HA 0.634 4.886 4.340 -0.147 0.000 0.278 300 Q C -1.444 174.703 176.000 0.244 0.000 1.097 300 Q CA -1.054 54.815 55.803 0.109 0.000 0.809 300 Q CB 3.429 32.179 28.738 0.019 0.000 1.391 300 Q HN 0.697 nan 8.270 nan 0.000 0.428 301 I N 2.291 123.029 120.570 0.281 0.000 2.306 301 I HA 0.206 4.288 4.170 -0.147 0.000 0.288 301 I C 0.358 176.563 176.117 0.146 0.000 1.036 301 I CA -0.292 61.148 61.300 0.233 0.000 1.221 301 I CB 0.932 39.084 38.000 0.253 0.000 1.385 301 I HN 0.618 nan 8.210 nan 0.000 0.472 302 T N 0.899 115.517 114.554 0.107 0.000 2.912 302 T HA 0.306 4.568 4.350 -0.147 0.000 0.280 302 T C -0.013 174.723 174.700 0.059 0.000 0.989 302 T CA -1.019 61.122 62.100 0.068 0.000 0.995 302 T CB 1.289 70.186 68.868 0.049 0.000 1.077 302 T HN 0.294 nan 8.240 nan 0.000 0.531 303 D N 0.762 121.186 120.400 0.041 0.000 2.493 303 D HA 0.407 4.959 4.640 -0.147 0.000 0.240 303 D C 0.543 176.864 176.300 0.035 0.000 1.142 303 D CA 0.586 54.607 54.000 0.034 0.000 0.872 303 D CB 0.887 41.701 40.800 0.024 0.000 1.173 303 D HN 0.821 nan 8.370 nan 0.000 0.467 304 G N 1.520 110.341 108.800 0.036 0.000 3.086 304 G HA2 0.416 4.288 3.960 -0.147 0.000 0.282 304 G HA3 0.416 4.288 3.960 -0.147 0.000 0.282 304 G C -1.903 173.016 174.900 0.031 0.000 1.343 304 G CA -0.639 44.482 45.100 0.035 0.000 0.895 304 G HN 0.213 nan 8.290 nan 0.000 0.557 305 P HA 0.039 nan 4.420 nan 0.000 0.224 305 P C 0.910 178.230 177.300 0.034 0.000 1.157 305 P CA 1.054 64.172 63.100 0.030 0.000 0.799 305 P CB 0.442 32.158 31.700 0.027 0.000 0.809 306 E N -0.987 119.235 120.200 0.037 0.000 2.431 306 E HA 0.143 4.405 4.350 -0.147 0.000 0.200 306 E C -0.026 176.596 176.600 0.036 0.000 0.995 306 E CA 0.380 56.804 56.400 0.040 0.000 0.915 306 E CB 0.251 29.979 29.700 0.047 0.000 0.930 306 E HN -0.021 nan 8.360 nan 0.000 0.496 307 T N 1.634 116.209 114.554 0.035 0.000 2.830 307 T HA 0.128 4.390 4.350 -0.147 0.000 0.322 307 T C -1.744 172.972 174.700 0.026 0.000 1.501 307 T CA -0.861 61.255 62.100 0.027 0.000 1.036 307 T CB 2.032 70.928 68.868 0.047 0.000 1.379 307 T HN 0.224 nan 8.240 nan 0.000 0.493 308 D N 0.621 121.030 120.400 0.014 0.000 2.383 308 D HA 0.453 5.005 4.640 -0.147 0.000 0.248 308 D C 0.917 177.239 176.300 0.036 0.000 1.170 308 D CA -0.367 53.643 54.000 0.018 0.000 0.977 308 D CB 0.612 41.413 40.800 0.002 0.000 1.120 308 D HN 0.617 nan 8.370 nan 0.000 0.481 309 G N -0.848 107.976 108.800 0.041 0.000 2.525 309 G HA2 0.464 4.336 3.960 -0.147 0.000 0.276 309 G HA3 0.464 4.336 3.960 -0.147 0.000 0.276 309 G C -0.199 174.740 174.900 0.065 0.000 1.388 309 G CA 0.019 45.157 45.100 0.063 0.000 1.050 309 G HN 0.788 nan 8.290 nan 0.000 0.520 310 T N -2.983 111.627 114.554 0.094 0.000 2.916 310 T HA 0.719 4.981 4.350 -0.147 0.000 0.292 310 T C -0.430 174.305 174.700 0.057 0.000 1.055 310 T CA -0.267 61.888 62.100 0.092 0.000 1.009 310 T CB 1.799 70.777 68.868 0.183 0.000 1.118 310 T HN 1.249 nan 8.240 nan 0.000 0.497 311 S N -0.042 115.671 115.700 0.022 0.000 2.537 311 S HA 0.555 4.937 4.470 -0.147 0.000 0.270 311 S C -1.219 173.364 174.600 -0.028 0.000 1.142 311 S CA -0.973 57.218 58.200 -0.016 0.000 0.870 311 S CB 1.255 64.445 63.200 -0.017 0.000 1.112 311 S HN 0.811 nan 8.310 nan 0.000 0.466 312 D N 0.432 120.802 120.400 -0.050 0.000 2.708 312 D HA -0.120 4.432 4.640 -0.147 0.000 0.236 312 D C -0.337 175.945 176.300 -0.031 0.000 1.146 312 D CA 1.444 55.419 54.000 -0.043 0.000 0.662 312 D CB -1.962 38.823 40.800 -0.026 0.000 1.059 312 D HN 0.716 nan 8.370 nan 0.000 0.428 313 T N 0.505 115.038 114.554 -0.035 0.000 2.902 313 T HA 0.026 4.288 4.350 -0.147 0.000 0.301 313 T C 1.193 175.911 174.700 0.030 0.000 1.012 313 T CA -0.090 62.023 62.100 0.022 0.000 1.151 313 T CB 1.397 70.338 68.868 0.123 0.000 0.946 313 T HN 0.038 nan 8.240 nan 0.000 0.542 314 D N 2.176 122.606 120.400 0.050 0.000 2.634 314 D HA 0.165 4.717 4.640 -0.147 0.000 0.262 314 D C 1.238 177.598 176.300 0.100 0.000 1.354 314 D CA 0.435 54.471 54.000 0.060 0.000 1.028 314 D CB -0.061 40.770 40.800 0.052 0.000 1.061 314 D HN 0.629 nan 8.370 nan 0.000 0.387 315 G N 0.558 109.438 108.800 0.133 0.000 2.400 315 G HA2 0.570 4.442 3.960 -0.147 0.000 0.301 315 G HA3 0.570 4.442 3.960 -0.147 0.000 0.301 315 G C -0.104 174.892 174.900 0.161 0.000 1.154 315 G CA -0.310 44.885 45.100 0.158 0.000 0.852 315 G HN 0.332 nan 8.290 nan 0.000 0.511 316 I N -1.567 119.076 120.570 0.122 0.000 2.994 316 I HA 0.866 4.948 4.170 -0.147 0.000 0.306 316 I C -1.841 174.293 176.117 0.028 0.000 1.195 316 I CA -1.190 60.115 61.300 0.009 0.000 1.001 316 I CB 3.008 41.062 38.000 0.089 0.000 1.244 316 I HN 0.391 nan 8.210 nan 0.000 0.437 317 D N 1.938 122.296 120.400 -0.070 0.000 2.654 317 D HA 0.731 5.284 4.640 -0.147 0.000 0.231 317 D C -1.580 174.782 176.300 0.104 0.000 1.239 317 D CA -0.126 53.912 54.000 0.063 0.000 0.790 317 D CB 2.821 43.652 40.800 0.051 0.000 1.480 317 D HN 0.585 nan 8.370 nan 0.000 0.442 318 V N 1.027 121.072 119.914 0.218 0.000 3.040 318 V HA 0.784 4.817 4.120 -0.147 0.000 0.312 318 V C -1.178 175.032 176.094 0.194 0.000 1.115 318 V CA -0.934 61.525 62.300 0.265 0.000 0.998 318 V CB 1.996 34.008 31.823 0.314 0.000 1.042 318 V HN 0.526 nan 8.190 nan 0.000 0.433 319 L N 2.091 123.417 121.223 0.172 0.000 2.541 319 L HA 0.777 5.029 4.340 -0.147 0.000 0.266 319 L C 0.309 177.266 176.870 0.145 0.000 0.966 319 L CA 0.140 55.064 54.840 0.140 0.000 0.871 319 L CB 1.645 43.784 42.059 0.134 0.000 1.232 319 L HN 0.824 nan 8.230 nan 0.000 0.408 320 G N 3.693 112.522 108.800 0.048 0.000 3.636 320 G HA2 0.397 4.269 3.960 -0.147 0.000 0.260 320 G HA3 0.397 4.269 3.960 -0.147 0.000 0.260 320 G C -0.938 174.094 174.900 0.219 0.000 1.014 320 G CA 0.044 45.201 45.100 0.095 0.000 1.797 320 G HN 0.363 nan 8.290 nan 0.000 0.637 321 F N 0.276 120.256 119.950 0.051 0.000 2.631 321 F HA 0.616 5.055 4.527 -0.146 0.000 0.308 321 F C 0.421 176.242 175.800 0.035 0.000 1.097 321 F CA -1.158 56.849 58.000 0.012 0.000 0.952 321 F CB 1.820 40.786 39.000 -0.056 0.000 1.307 321 F HN 0.206 nan 8.300 nan 0.000 0.450 322 G N 4.328 112.783 108.800 -0.575 0.000 2.346 322 G HA2 0.350 4.222 3.960 -0.147 0.000 0.275 322 G HA3 0.350 4.222 3.960 -0.147 0.000 0.275 322 G C -0.375 174.471 174.900 -0.090 0.000 1.190 322 G CA -0.284 44.625 45.100 -0.318 0.000 1.015 322 G HN 0.428 nan 8.290 nan 0.000 0.441 323 L N 2.846 124.111 121.223 0.071 0.000 3.001 323 L HA 0.369 4.622 4.340 -0.147 0.000 0.234 323 L C 1.305 178.266 176.870 0.152 0.000 1.321 323 L CA 0.772 55.692 54.840 0.134 0.000 1.138 323 L CB -1.287 40.875 42.059 0.172 0.000 1.503 323 L HN 0.971 nan 8.230 nan 0.000 0.487 324 G N 0.880 109.713 108.800 0.055 0.000 2.498 324 G HA2 -0.130 3.742 3.960 -0.147 0.000 0.651 324 G HA3 -0.130 3.742 3.960 -0.147 0.000 0.651 324 G C -2.163 172.731 174.900 -0.010 0.000 1.284 324 G CA -0.258 44.862 45.100 0.032 0.000 0.950 324 G HN 0.055 nan 8.290 nan 0.000 0.511 325 P HA -0.024 nan 4.420 nan 0.000 0.221 325 P C 1.171 178.410 177.300 -0.101 0.000 1.150 325 P CA 1.933 64.996 63.100 -0.063 0.000 0.800 325 P CB 0.016 31.686 31.700 -0.049 0.000 0.787 326 E N -0.553 119.549 120.200 -0.163 0.000 2.158 326 E HA -0.106 4.157 4.350 -0.147 0.000 0.191 326 E C 0.150 176.424 176.600 -0.545 0.000 0.982 326 E CA 1.065 57.224 56.400 -0.402 0.000 0.823 326 E CB -0.879 28.474 29.700 -0.579 0.000 0.766 326 E HN 0.392 nan 8.360 nan 0.000 0.468 327 Y N 0.743 121.074 120.300 0.052 0.000 2.748 327 Y HA 0.293 4.755 4.550 -0.145 0.000 0.359 327 Y C -1.870 174.044 175.900 0.023 0.000 1.030 327 Y CA -2.648 55.503 58.100 0.086 0.000 1.169 327 Y CB 1.220 39.747 38.460 0.112 0.000 1.127 327 Y HN 0.004 nan 8.280 nan 0.000 0.644 328 P HA -0.106 nan 4.420 nan 0.000 0.223 328 P C 0.451 177.502 177.300 -0.413 0.000 1.151 328 P CA 1.372 64.329 63.100 -0.238 0.000 0.787 328 P CB 0.201 31.687 31.700 -0.357 0.000 0.788 329 F N -0.325 119.718 119.950 0.156 0.000 2.668 329 F HA 0.471 4.910 4.527 -0.147 0.000 0.301 329 F C 1.597 177.583 175.800 0.311 0.000 1.106 329 F CA 0.408 58.541 58.000 0.221 0.000 1.289 329 F CB 0.154 39.320 39.000 0.276 0.000 1.006 329 F HN 0.039 nan 8.300 nan 0.000 0.535 330 G N 1.450 110.466 108.800 0.360 0.000 2.660 330 G HA2 -0.081 3.791 3.960 -0.147 0.000 0.215 330 G HA3 -0.081 3.791 3.960 -0.147 0.000 0.215 330 G C -1.255 173.854 174.900 0.349 0.000 1.345 330 G CA -0.472 44.818 45.100 0.317 0.000 0.877 330 G HN 0.574 nan 8.290 nan 0.000 0.549 331 L N -3.231 118.143 121.223 0.252 0.000 2.540 331 L HA 0.910 5.162 4.340 -0.147 0.000 0.256 331 L C -1.340 175.721 176.870 0.319 0.000 1.001 331 L CA -1.240 53.739 54.840 0.232 0.000 0.843 331 L CB 2.236 44.216 42.059 -0.132 0.000 1.436 331 L HN 1.202 nan 8.230 nan 0.000 0.410 332 F N 2.577 122.659 119.950 0.221 0.000 2.426 332 F HA 0.754 5.192 4.527 -0.148 0.000 0.348 332 F C -1.031 174.847 175.800 0.130 0.000 1.124 332 F CA -0.537 57.597 58.000 0.224 0.000 1.008 332 F CB 1.719 40.921 39.000 0.338 0.000 1.139 332 F HN 0.301 nan 8.300 nan 0.000 0.452 333 V N 5.206 124.889 119.914 -0.385 0.000 2.581 333 V HA 0.909 4.941 4.120 -0.147 0.000 0.303 333 V C -0.340 175.455 176.094 -0.498 0.000 1.041 333 V CA -0.616 61.500 62.300 -0.306 0.000 0.907 333 V CB 1.194 32.919 31.823 -0.164 0.000 0.994 333 V HN 1.027 nan 8.190 nan 0.000 0.442 334 A N 2.867 125.565 122.820 -0.203 0.000 2.488 334 A HA 0.623 4.855 4.320 -0.147 0.000 0.298 334 A C -0.716 176.949 177.584 0.134 0.000 1.044 334 A CA -0.587 51.404 52.037 -0.077 0.000 0.693 334 A CB 1.818 20.745 19.000 -0.123 0.000 1.272 334 A HN 0.689 nan 8.150 nan 0.000 0.402 335 Q N 1.500 121.392 119.800 0.153 0.000 2.392 335 Q HA 0.098 4.350 4.340 -0.147 0.000 0.262 335 Q C -0.660 175.276 176.000 -0.108 0.000 1.003 335 Q CA 0.290 56.010 55.803 -0.139 0.000 0.888 335 Q CB 0.517 29.197 28.738 -0.097 0.000 1.260 335 Q HN 0.825 nan 8.270 nan 0.000 0.435 336 N N 1.620 120.188 118.700 -0.220 0.000 2.399 336 N HA 0.306 4.958 4.740 -0.147 0.000 0.280 336 N C 0.439 175.877 175.510 -0.120 0.000 1.008 336 N CA -0.173 52.814 53.050 -0.104 0.000 0.894 336 N CB 1.027 39.466 38.487 -0.079 0.000 1.273 336 N HN 0.715 nan 8.380 nan 0.000 0.486 337 G N 2.137 110.896 108.800 -0.069 0.000 2.464 337 G HA2 -0.077 3.795 3.960 -0.147 0.000 0.217 337 G HA3 -0.077 3.795 3.960 -0.147 0.000 0.217 337 G C 0.103 174.976 174.900 -0.046 0.000 1.138 337 G CA 0.633 45.698 45.100 -0.058 0.000 0.793 337 G HN 0.611 nan 8.290 nan 0.000 0.539 338 E N 0.363 120.540 120.200 -0.037 0.000 2.593 338 E HA 0.232 4.494 4.350 -0.147 0.000 0.232 338 E C -1.011 175.573 176.600 -0.028 0.000 1.026 338 E CA -0.519 55.865 56.400 -0.027 0.000 0.772 338 E CB 0.846 30.536 29.700 -0.017 0.000 1.310 338 E HN 0.197 nan 8.360 nan 0.000 0.413 339 N N 2.383 121.061 118.700 -0.037 0.000 2.444 339 N HA 0.266 4.918 4.740 -0.147 0.000 0.271 339 N C -1.182 174.312 175.510 -0.026 0.000 1.069 339 N CA -0.262 52.766 53.050 -0.037 0.000 0.965 339 N CB 0.468 38.925 38.487 -0.049 0.000 1.092 339 N HN 0.220 nan 8.380 nan 0.000 0.476 340 I N 2.869 123.424 120.570 -0.026 0.000 2.382 340 I HA 0.266 4.348 4.170 -0.147 0.000 0.285 340 I C -0.663 175.425 176.117 -0.049 0.000 1.007 340 I CA -0.488 60.799 61.300 -0.022 0.000 1.142 340 I CB 1.371 39.364 38.000 -0.011 0.000 1.289 340 I HN 0.431 nan 8.210 nan 0.000 0.453 341 D N 5.716 126.082 120.400 -0.057 0.000 2.308 341 D HA 0.323 4.875 4.640 -0.147 0.000 0.242 341 D C 0.071 176.325 176.300 -0.078 0.000 1.059 341 D CA -0.084 53.824 54.000 -0.153 0.000 0.830 341 D CB 0.845 41.558 40.800 -0.144 0.000 1.161 341 D HN 0.444 nan 8.370 nan 0.000 0.494 342 H N 1.753 120.835 119.070 0.019 0.000 2.713 342 H HA -0.200 4.269 4.556 -0.146 0.000 0.311 342 H C 1.273 176.610 175.328 0.015 0.000 1.175 342 H CA 1.030 57.089 56.048 0.017 0.000 1.143 342 H CB -1.335 28.438 29.762 0.017 0.000 1.434 342 H HN 0.882 nan 8.280 nan 0.000 0.418 343 G N -0.591 108.257 108.800 0.081 0.000 2.184 343 G HA2 -0.307 3.565 3.960 -0.147 0.000 0.264 343 G HA3 -0.307 3.565 3.960 -0.147 0.000 0.264 343 G C 0.202 175.130 174.900 0.046 0.000 0.975 343 G CA 0.763 45.896 45.100 0.055 0.000 0.642 343 G HN 0.559 nan 8.290 nan 0.000 0.536 344 Q N -0.578 119.254 119.800 0.053 0.000 2.297 344 Q HA 0.609 4.861 4.340 -0.147 0.000 0.268 344 Q C -0.197 175.817 176.000 0.023 0.000 1.045 344 Q CA -0.962 54.866 55.803 0.041 0.000 0.861 344 Q CB 1.618 30.392 28.738 0.059 0.000 1.344 344 Q HN 0.206 nan 8.270 nan 0.000 0.452 345 K N 0.488 120.899 120.400 0.019 0.000 2.350 345 K HA 0.483 4.715 4.320 -0.147 0.000 0.279 345 K C -0.931 175.676 176.600 0.011 0.000 1.027 345 K CA 0.158 56.451 56.287 0.010 0.000 0.969 345 K CB 0.683 33.188 32.500 0.009 0.000 0.954 345 K HN 0.679 nan 8.250 nan 0.000 0.474 346 A N 3.293 126.114 122.820 0.003 0.000 2.532 346 A HA 0.519 4.752 4.320 -0.147 0.000 0.290 346 A C -1.024 176.559 177.584 -0.002 0.000 1.143 346 A CA -1.011 51.029 52.037 0.005 0.000 0.728 346 A CB 0.829 19.829 19.000 0.001 0.000 1.317 346 A HN 0.713 nan 8.150 nan 0.000 0.414 347 N N 1.042 119.745 118.700 0.005 0.000 2.415 347 N HA 0.153 4.805 4.740 -0.147 0.000 0.248 347 N C -0.040 175.457 175.510 -0.022 0.000 1.271 347 N CA 0.117 53.167 53.050 0.000 0.000 0.913 347 N CB 0.180 38.678 38.487 0.019 0.000 1.129 347 N HN 0.661 nan 8.380 nan 0.000 0.444 348 Q N 0.526 120.301 119.800 -0.042 0.000 2.428 348 Q HA 0.065 4.317 4.340 -0.147 0.000 0.276 348 Q C 0.166 176.081 176.000 -0.142 0.000 1.059 348 Q CA 0.534 56.275 55.803 -0.105 0.000 0.923 348 Q CB 0.410 29.070 28.738 -0.130 0.000 1.283 348 Q HN 0.796 nan 8.270 nan 0.000 0.447 349 N N -0.965 117.579 118.700 -0.259 0.000 3.449 349 N HA 0.531 5.183 4.740 -0.147 0.000 0.312 349 N C -1.507 173.676 175.510 -0.546 0.000 1.582 349 N CA -0.825 52.055 53.050 -0.284 0.000 0.850 349 N CB 0.906 39.347 38.487 -0.076 0.000 1.822 349 N HN 0.256 nan 8.380 nan 0.000 0.577 350 F N -0.376 119.508 119.950 -0.109 0.000 2.563 350 F HA 0.563 5.001 4.527 -0.148 0.000 0.316 350 F C -0.312 175.435 175.800 -0.087 0.000 1.076 350 F CA -0.718 57.219 58.000 -0.105 0.000 0.921 350 F CB 2.121 41.026 39.000 -0.159 0.000 1.209 350 F HN 0.290 nan 8.300 nan 0.000 0.462 351 K N 1.891 122.360 120.400 0.117 0.000 2.221 351 K HA 0.660 4.892 4.320 -0.147 0.000 0.258 351 K C -1.158 175.483 176.600 0.069 0.000 0.944 351 K CA -0.499 55.837 56.287 0.081 0.000 0.823 351 K CB 1.484 34.034 32.500 0.084 0.000 1.113 351 K HN 0.447 nan 8.250 nan 0.000 0.431 352 M N 2.410 122.057 119.600 0.078 0.000 2.149 352 M HA 0.363 4.755 4.480 -0.147 0.000 0.342 352 M C -1.099 175.297 176.300 0.160 0.000 1.068 352 M CA -0.565 54.773 55.300 0.064 0.000 0.991 352 M CB 1.706 34.305 32.600 -0.002 0.000 1.596 352 M HN 0.123 nan 8.290 nan 0.000 0.439 353 V N 5.629 125.670 119.914 0.211 0.000 2.409 353 V HA 0.474 4.506 4.120 -0.147 0.000 0.291 353 V C -2.318 173.962 176.094 0.310 0.000 1.020 353 V CA -1.910 60.549 62.300 0.264 0.000 0.848 353 V CB 1.636 33.643 31.823 0.307 0.000 0.990 353 V HN 0.610 nan 8.190 nan 0.000 0.430 354 P HA -0.026 nan 4.420 nan 0.000 0.267 354 P C 0.673 178.154 177.300 0.302 0.000 1.209 354 P CA 0.051 63.390 63.100 0.399 0.000 0.763 354 P CB 0.505 32.410 31.700 0.342 0.000 0.816 355 W N 5.652 127.070 121.300 0.198 0.000 2.321 355 W HA -0.245 4.328 4.660 -0.146 0.000 0.306 355 W C 1.505 178.011 176.519 -0.022 0.000 1.217 355 W CA 1.842 59.248 57.345 0.102 0.000 1.257 355 W CB 0.001 29.582 29.460 0.200 0.000 1.145 355 W HN 0.471 nan 8.180 nan 0.000 0.509 356 E N 0.886 121.048 120.200 -0.063 0.000 2.273 356 E HA -0.263 3.999 4.350 -0.147 0.000 0.198 356 E C 1.825 178.201 176.600 -0.374 0.000 1.002 356 E CA 1.370 57.568 56.400 -0.336 0.000 0.828 356 E CB -0.928 28.602 29.700 -0.283 0.000 0.747 356 E HN 0.323 nan 8.360 nan 0.000 0.491 357 R N 0.189 120.529 120.500 -0.267 0.000 2.115 357 R HA 0.078 4.330 4.340 -0.147 0.000 0.230 357 R C 2.404 178.444 176.300 -0.434 0.000 1.111 357 R CA 1.365 57.311 56.100 -0.257 0.000 0.976 357 R CB -0.153 30.080 30.300 -0.113 0.000 0.870 357 R HN 0.255 nan 8.270 nan 0.000 0.445 358 I N -0.742 119.410 120.570 -0.698 0.000 2.703 358 I HA -0.015 4.067 4.170 -0.147 0.000 0.259 358 I C 2.208 177.676 176.117 -1.081 0.000 1.151 358 I CA 0.612 61.340 61.300 -0.954 0.000 1.470 358 I CB -0.074 37.120 38.000 -1.343 0.000 1.112 358 I HN 0.119 nan 8.210 nan 0.000 0.437 359 A N 0.528 122.635 122.820 -1.189 0.000 1.898 359 A HA -0.263 3.969 4.320 -0.147 0.000 0.216 359 A C 1.995 179.211 177.584 -0.613 0.000 1.181 359 A CA 2.156 53.706 52.037 -0.812 0.000 0.620 359 A CB -0.697 17.906 19.000 -0.661 0.000 0.819 359 A HN 0.401 nan 8.150 nan 0.000 0.442 360 D N -0.284 119.782 120.400 -0.558 0.000 2.149 360 D HA -0.158 4.394 4.640 -0.147 0.000 0.198 360 D C 1.725 177.767 176.300 -0.429 0.000 0.990 360 D CA 1.332 55.091 54.000 -0.403 0.000 0.839 360 D CB 0.048 40.682 40.800 -0.276 0.000 0.948 360 D HN 0.227 nan 8.370 nan 0.000 0.460 361 K N 0.065 120.096 120.400 -0.616 0.000 2.365 361 K HA 0.017 4.249 4.320 -0.147 0.000 0.199 361 K C 1.802 177.983 176.600 -0.698 0.000 1.045 361 K CA 0.511 56.343 56.287 -0.759 0.000 0.962 361 K CB -0.064 31.612 32.500 -1.372 0.000 0.759 361 K HN 0.550 nan 8.250 nan 0.000 0.469 362 I N -3.888 116.297 120.570 -0.642 0.000 3.976 362 I HA 0.343 4.425 4.170 -0.147 0.000 0.337 362 I C 0.753 176.666 176.117 -0.339 0.000 1.359 362 I CA 0.167 61.189 61.300 -0.463 0.000 1.098 362 I CB 0.207 37.938 38.000 -0.449 0.000 1.027 362 I HN 0.079 nan 8.210 nan 0.000 0.394 363 G N 1.876 110.458 108.800 -0.363 0.000 2.159 363 G HA2 -0.325 3.547 3.960 -0.147 0.000 0.256 363 G HA3 -0.325 3.547 3.960 -0.147 0.000 0.256 363 G C -0.094 174.516 174.900 -0.484 0.000 0.977 363 G CA 0.020 44.919 45.100 -0.336 0.000 0.652 363 G HN 0.432 nan 8.290 nan 0.000 0.531 364 F N 3.515 123.079 119.950 -0.643 0.000 2.424 364 F HA 0.625 5.065 4.527 -0.145 0.000 0.356 364 F C 0.189 175.589 175.800 -0.666 0.000 1.110 364 F CA -1.557 56.167 58.000 -0.460 0.000 1.161 364 F CB 0.528 39.435 39.000 -0.156 0.000 1.115 364 F HN 0.197 nan 8.300 nan 0.000 0.507 365 H N 6.258 125.026 119.070 -0.502 0.000 2.866 365 H HA 0.296 4.765 4.556 -0.146 0.000 0.287 365 H C -2.340 172.630 175.328 -0.597 0.000 1.106 365 H CA -1.835 53.898 56.048 -0.526 0.000 1.396 365 H CB 0.646 30.248 29.762 -0.266 0.000 1.469 365 H HN 0.422 nan 8.280 nan 0.000 0.500 366 P HA 0.066 nan 4.420 nan 0.000 0.271 366 P C 0.108 177.458 177.300 0.083 0.000 1.216 366 P CA -0.294 62.653 63.100 -0.255 0.000 0.776 366 P CB 1.210 32.912 31.700 0.004 0.000 0.881 367 Q N 2.054 121.927 119.800 0.120 0.000 2.307 367 Q HA 0.081 4.333 4.340 -0.147 0.000 0.259 367 Q C 1.056 177.155 176.000 0.166 0.000 0.998 367 Q CA -0.210 55.675 55.803 0.136 0.000 0.923 367 Q CB 0.871 29.665 28.738 0.094 0.000 1.196 367 Q HN 0.284 nan 8.270 nan 0.000 0.416 368 V N 4.718 124.741 119.914 0.181 0.000 2.439 368 V HA -0.278 3.754 4.120 -0.147 0.000 0.253 368 V C 1.383 177.430 176.094 -0.077 0.000 1.074 368 V CA 2.561 64.851 62.300 -0.017 0.000 1.076 368 V CB -0.269 31.447 31.823 -0.178 0.000 0.664 368 V HN 0.923 nan 8.190 nan 0.000 0.461 369 N N -0.746 117.942 118.700 -0.019 0.000 2.268 369 N HA 0.015 4.667 4.740 -0.147 0.000 0.204 369 N C 0.889 176.415 175.510 0.027 0.000 1.124 369 N CA 0.020 53.057 53.050 -0.021 0.000 0.838 369 N CB 0.317 38.795 38.487 -0.014 0.000 0.994 369 N HN 0.444 nan 8.380 nan 0.000 0.489 370 K N 0.693 121.129 120.400 0.059 0.000 2.972 370 K HA 0.198 4.430 4.320 -0.147 0.000 0.209 370 K C -0.519 176.159 176.600 0.129 0.000 1.128 370 K CA -0.180 56.161 56.287 0.090 0.000 1.024 370 K CB 0.563 33.117 32.500 0.089 0.000 0.754 370 K HN 0.149 nan 8.250 nan 0.000 0.454 371 Q N 0.574 120.458 119.800 0.141 0.000 2.230 371 Q HA 0.266 4.518 4.340 -0.147 0.000 0.248 371 Q C -0.433 175.732 176.000 0.275 0.000 0.915 371 Q CA -0.730 55.198 55.803 0.207 0.000 0.900 371 Q CB 2.410 31.247 28.738 0.166 0.000 1.229 371 Q HN -0.020 nan 8.270 nan 0.000 0.439 372 V N 2.630 122.654 119.914 0.182 0.000 2.470 372 V HA -0.017 4.015 4.120 -0.147 0.000 0.276 372 V C 0.045 176.074 176.094 -0.109 0.000 1.040 372 V CA -0.095 62.229 62.300 0.039 0.000 1.008 372 V CB 0.736 32.542 31.823 -0.028 0.000 0.990 372 V HN 0.670 nan 8.190 nan 0.000 0.477 373 D N 7.010 127.216 120.400 -0.323 0.000 2.277 373 D HA 0.248 4.800 4.640 -0.147 0.000 0.249 373 D C -1.516 174.444 176.300 -0.566 0.000 1.134 373 D CA -2.119 51.407 54.000 -0.790 0.000 0.863 373 D CB 2.135 42.532 40.800 -0.672 0.000 1.143 373 D HN 0.181 nan 8.370 nan 0.000 0.458 374 P HA -0.162 nan 4.420 nan 0.000 0.216 374 P C 0.753 177.791 177.300 -0.436 0.000 1.157 374 P CA 1.400 64.175 63.100 -0.541 0.000 0.880 374 P CB 0.111 31.356 31.700 -0.758 0.000 0.791 375 R N -0.671 119.531 120.500 -0.497 0.000 2.449 375 R HA 0.190 4.442 4.340 -0.147 0.000 0.262 375 R C 0.334 176.523 176.300 -0.186 0.000 1.006 375 R CA 0.372 56.313 56.100 -0.266 0.000 1.104 375 R CB -0.373 29.787 30.300 -0.233 0.000 1.206 375 R HN 0.174 nan 8.270 nan 0.000 0.538 376 K N 1.024 121.293 120.400 -0.219 0.000 3.320 376 K HA 0.342 4.574 4.320 -0.147 0.000 0.194 376 K C -0.451 176.061 176.600 -0.146 0.000 1.085 376 K CA -0.121 56.072 56.287 -0.157 0.000 0.901 376 K CB 0.854 33.258 32.500 -0.160 0.000 0.765 376 K HN 0.055 nan 8.250 nan 0.000 0.480 377 M N 0.335 119.846 119.600 -0.148 0.000 2.369 377 M HA 0.347 4.739 4.480 -0.147 0.000 0.291 377 M C 0.380 176.611 176.300 -0.114 0.000 1.178 377 M CA -0.078 55.133 55.300 -0.148 0.000 0.996 377 M CB 1.459 33.941 32.600 -0.197 0.000 1.472 377 M HN 0.045 nan 8.290 nan 0.000 0.496 378 T N -1.840 112.647 114.554 -0.111 0.000 2.888 378 T HA 0.380 4.642 4.350 -0.147 0.000 0.288 378 T C -1.250 173.377 174.700 -0.121 0.000 1.063 378 T CA -0.941 61.096 62.100 -0.104 0.000 1.010 378 T CB 1.624 70.439 68.868 -0.088 0.000 1.214 378 T HN 0.551 nan 8.240 nan 0.000 0.533 379 D N -0.767 119.564 120.400 -0.115 0.000 2.255 379 D HA 0.425 4.977 4.640 -0.147 0.000 0.249 379 D C 0.234 176.444 176.300 -0.151 0.000 1.078 379 D CA -0.544 53.385 54.000 -0.117 0.000 0.896 379 D CB 0.780 41.528 40.800 -0.088 0.000 1.194 379 D HN 0.479 nan 8.370 nan 0.000 0.429 380 R N 1.540 121.925 120.500 -0.193 0.000 2.544 380 R HA 0.220 4.472 4.340 -0.147 0.000 0.426 380 R C 0.068 176.287 176.300 -0.136 0.000 0.943 380 R CA -0.363 55.563 56.100 -0.289 0.000 1.162 380 R CB 0.594 30.426 30.300 -0.781 0.000 1.588 380 R HN 0.286 nan 8.270 nan 0.000 0.563 381 S N 0.000 115.674 115.700 -0.043 0.000 2.498 381 S HA 0.000 4.382 4.470 -0.147 0.000 0.327 381 S CA 0.000 58.219 58.200 0.032 0.000 1.107 381 S CB 0.000 63.218 63.200 0.031 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517