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 1i9s_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIPPRWLNCP RRGQPVAGRF LPLKTMLGPR YDSQVAEENR FHPSMLSNYL DATA SEQUENCE KSLKVKMSLL VDLTNTSRFY DRNDIEKEGI KYIKLQCKGH GECPTTENTE DATA SEQUENCE TFIRLCERFX XXXXPELIGV HCTHGFNRTG FLICAFLVEK MDWSIEAAVA DATA SEQUENCE TFAQARPPGI YKGDYLKELF RRYGDIEEAP PPPVLPDWCF EDED 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.691 176.600 0.151 0.000 0.988 5 K CA 0.000 56.387 56.287 0.166 0.000 0.838 5 K CB 0.000 32.563 32.500 0.106 0.000 1.064 6 I N 0.238 120.839 120.570 0.053 0.000 2.836 6 I HA 0.330 4.500 4.170 -0.001 0.000 0.285 6 I C -2.180 173.893 176.117 -0.074 0.000 1.174 6 I CA -1.600 59.578 61.300 -0.203 0.000 1.405 6 I CB 0.070 37.889 38.000 -0.301 0.000 1.385 6 I HN 0.354 nan 8.210 nan 0.000 0.594 7 P HA 0.188 nan 4.420 nan 0.000 0.269 7 P C -2.486 174.898 177.300 0.140 0.000 1.215 7 P CA -0.840 62.268 63.100 0.014 0.000 0.780 7 P CB -0.227 31.424 31.700 -0.081 0.000 0.898 8 P HA 0.155 nan 4.420 nan 0.000 0.275 8 P C -0.127 177.391 177.300 0.364 0.000 1.228 8 P CA -0.132 63.115 63.100 0.245 0.000 0.786 8 P CB 0.652 32.473 31.700 0.202 0.000 0.927 9 R N -0.573 120.097 120.500 0.284 0.000 3.951 9 R HA -0.203 4.137 4.340 -0.001 0.000 0.352 9 R C 0.685 177.234 176.300 0.414 0.000 1.178 9 R CA 1.176 57.435 56.100 0.265 0.000 0.949 9 R CB -2.473 27.881 30.300 0.090 0.000 1.452 9 R HN 0.570 nan 8.270 nan 0.000 0.540 10 W N 0.581 121.992 121.300 0.184 0.000 2.588 10 W HA 0.199 4.858 4.660 -0.001 0.000 0.277 10 W C 1.764 178.294 176.519 0.019 0.000 1.221 10 W CA 0.680 58.085 57.345 0.100 0.000 1.355 10 W CB -0.081 29.346 29.460 -0.055 0.000 1.083 10 W HN 0.095 nan 8.180 nan 0.000 0.581 11 L N 1.248 122.686 121.223 0.359 0.000 2.079 11 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 11 L C 1.622 178.412 176.870 -0.134 0.000 1.081 11 L CA 1.351 56.286 54.840 0.158 0.000 0.752 11 L CB -0.820 41.355 42.059 0.192 0.000 0.896 11 L HN 0.028 nan 8.230 nan 0.000 0.433 12 N N -1.552 117.074 118.700 -0.124 0.000 2.353 12 N HA 0.037 4.777 4.740 -0.001 0.000 0.185 12 N C 0.047 175.144 175.510 -0.688 0.000 1.098 12 N CA 0.116 52.999 53.050 -0.278 0.000 0.872 12 N CB -0.019 38.454 38.487 -0.023 0.000 0.970 12 N HN 0.166 nan 8.380 nan 0.000 0.467 13 C N 2.628 121.585 119.300 -0.572 0.000 2.514 13 C HA 0.303 4.762 4.460 -0.001 0.000 0.392 13 C C -1.969 172.629 174.990 -0.655 0.000 1.294 13 C CA -1.339 57.289 59.018 -0.651 0.000 1.957 13 C CB 0.420 28.056 27.740 -0.174 0.000 2.541 13 C HN 0.276 nan 8.230 nan 0.000 0.569 14 P HA 0.127 nan 4.420 nan 0.000 0.266 14 P C 0.386 177.373 177.300 -0.522 0.000 1.195 14 P CA 0.257 63.052 63.100 -0.509 0.000 0.768 14 P CB 0.432 31.909 31.700 -0.372 0.000 0.838 15 R N 1.978 122.083 120.500 -0.658 0.000 2.092 15 R HA -0.067 4.273 4.340 -0.001 0.000 0.231 15 R C 0.954 176.923 176.300 -0.552 0.000 1.119 15 R CA 1.283 56.852 56.100 -0.885 0.000 0.970 15 R CB -0.186 29.252 30.300 -1.438 0.000 0.864 15 R HN 0.601 nan 8.270 nan 0.000 0.440 16 R N -0.704 119.548 120.500 -0.414 0.000 2.774 16 R HA 0.519 4.858 4.340 -0.001 0.000 0.272 16 R C -0.612 175.565 176.300 -0.205 0.000 1.000 16 R CA -0.746 55.209 56.100 -0.243 0.000 0.906 16 R CB 1.335 31.519 30.300 -0.193 0.000 1.227 16 R HN 0.003 nan 8.270 nan 0.000 0.468 17 G N 0.515 109.224 108.800 -0.152 0.000 2.557 17 G HA2 0.286 4.245 3.960 -0.001 0.000 0.302 17 G HA3 0.286 4.245 3.960 -0.001 0.000 0.302 17 G C -0.763 174.094 174.900 -0.072 0.000 1.311 17 G CA -0.841 44.173 45.100 -0.143 0.000 1.030 17 G HN 0.546 nan 8.290 nan 0.000 0.509 18 Q N 0.311 120.079 119.800 -0.053 0.000 2.368 18 Q HA 0.213 4.553 4.340 -0.001 0.000 0.237 18 Q C -2.089 173.933 176.000 0.037 0.000 0.987 18 Q CA -1.314 54.489 55.803 0.000 0.000 0.896 18 Q CB 0.954 29.697 28.738 0.007 0.000 1.241 18 Q HN 0.295 nan 8.270 nan 0.000 0.485 19 P HA 0.040 nan 4.420 nan 0.000 0.271 19 P C -0.892 176.485 177.300 0.129 0.000 1.218 19 P CA 0.033 63.193 63.100 0.099 0.000 0.780 19 P CB 0.599 32.347 31.700 0.080 0.000 0.901 20 V N 2.442 122.466 119.914 0.184 0.000 2.417 20 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 20 V C 0.905 177.133 176.094 0.224 0.000 1.024 20 V CA 0.162 62.590 62.300 0.213 0.000 0.861 20 V CB 0.485 32.453 31.823 0.242 0.000 0.985 20 V HN 0.846 nan 8.190 nan 0.000 0.436 21 A N 4.163 127.138 122.820 0.258 0.000 2.826 21 A HA -0.084 4.236 4.320 -0.001 0.000 0.274 21 A C 1.756 179.467 177.584 0.212 0.000 1.443 21 A CA 1.395 53.628 52.037 0.325 0.000 0.833 21 A CB -1.720 17.383 19.000 0.171 0.000 1.023 21 A HN 2.633 nan 8.150 nan 0.000 0.600 22 G N -1.842 107.047 108.800 0.150 0.000 2.187 22 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.261 22 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.261 22 G C 0.658 175.554 174.900 -0.008 0.000 1.000 22 G CA 1.669 46.815 45.100 0.076 0.000 0.718 22 G HN 1.666 nan 8.290 nan 0.000 0.519 23 R N -1.901 118.556 120.500 -0.073 0.000 2.551 23 R HA 0.436 4.776 4.340 -0.001 0.000 0.202 23 R C -0.073 175.943 176.300 -0.474 0.000 0.861 23 R CA -0.089 55.811 56.100 -0.334 0.000 1.018 23 R CB 0.484 30.448 30.300 -0.558 0.000 1.435 23 R HN 0.192 nan 8.270 nan 0.000 0.659 24 F N 1.314 121.258 119.950 -0.009 0.000 2.443 24 F HA 0.415 4.941 4.527 -0.002 0.000 0.335 24 F C -0.533 175.293 175.800 0.044 0.000 1.104 24 F CA -1.042 56.960 58.000 0.003 0.000 1.013 24 F CB 1.812 40.816 39.000 0.007 0.000 1.136 24 F HN -0.120 nan 8.300 nan 0.000 0.470 25 L N 6.873 128.229 121.223 0.223 0.000 2.295 25 L HA 0.586 4.926 4.340 -0.001 0.000 0.281 25 L C -2.589 174.386 176.870 0.175 0.000 1.018 25 L CA -2.330 52.607 54.840 0.162 0.000 0.841 25 L CB 0.750 42.881 42.059 0.119 0.000 1.218 25 L HN 0.201 nan 8.230 nan 0.000 0.424 26 P HA 0.336 nan 4.420 nan 0.000 0.281 26 P C -1.212 176.123 177.300 0.059 0.000 1.252 26 P CA -0.010 63.176 63.100 0.143 0.000 0.778 26 P CB 0.990 32.798 31.700 0.180 0.000 0.895 27 L N 2.342 123.624 121.223 0.098 0.000 2.376 27 L HA 0.535 4.874 4.340 -0.001 0.000 0.258 27 L C 0.773 177.703 176.870 0.101 0.000 1.013 27 L CA -1.185 53.710 54.840 0.091 0.000 0.822 27 L CB 2.240 44.421 42.059 0.203 0.000 1.388 27 L HN 0.312 nan 8.230 nan 0.000 0.413 28 K N -0.668 119.764 120.400 0.054 0.000 2.102 28 K HA 0.342 4.662 4.320 -0.001 0.000 0.244 28 K C -0.054 176.636 176.600 0.150 0.000 1.021 28 K CA -0.568 55.776 56.287 0.095 0.000 0.913 28 K CB 1.044 33.503 32.500 -0.070 0.000 1.062 28 K HN 0.433 nan 8.250 nan 0.000 0.485 29 T N 1.006 115.637 114.554 0.128 0.000 2.930 29 T HA 0.108 4.458 4.350 -0.001 0.000 0.306 29 T C 0.223 174.908 174.700 -0.026 0.000 1.045 29 T CA -0.314 61.673 62.100 -0.188 0.000 1.134 29 T CB 0.020 68.783 68.868 -0.174 0.000 0.961 29 T HN 0.480 nan 8.240 nan 0.000 0.545 30 M N 3.847 123.135 119.600 -0.519 0.000 2.198 30 M HA 0.373 4.853 4.480 -0.001 0.000 0.315 30 M C -0.403 175.786 176.300 -0.184 0.000 1.134 30 M CA 0.162 55.093 55.300 -0.614 0.000 1.171 30 M CB 0.498 32.406 32.600 -1.152 0.000 1.413 30 M HN 0.417 nan 8.290 nan 0.000 0.467 31 L N 1.103 122.277 121.223 -0.080 0.000 2.406 31 L HA 0.540 4.879 4.340 -0.001 0.000 0.272 31 L C 0.329 177.325 176.870 0.210 0.000 0.980 31 L CA -0.816 54.002 54.840 -0.037 0.000 0.831 31 L CB 1.625 43.386 42.059 -0.496 0.000 1.253 31 L HN 0.818 nan 8.230 nan 0.000 0.406 32 G N 2.366 111.343 108.800 0.294 0.000 2.653 32 G HA2 0.247 4.207 3.960 -0.001 0.000 0.265 32 G HA3 0.247 4.207 3.960 -0.001 0.000 0.265 32 G C -1.876 173.045 174.900 0.036 0.000 1.237 32 G CA -0.934 44.235 45.100 0.115 0.000 0.946 32 G HN 0.456 nan 8.290 nan 0.000 0.522 33 P HA -0.153 nan 4.420 nan 0.000 0.220 33 P C 1.875 179.132 177.300 -0.072 0.000 1.144 33 P CA 1.159 64.121 63.100 -0.231 0.000 0.800 33 P CB 0.015 31.534 31.700 -0.303 0.000 0.772 34 R N -1.246 119.186 120.500 -0.113 0.000 2.159 34 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 34 R C 0.986 177.098 176.300 -0.313 0.000 1.131 34 R CA 1.591 57.552 56.100 -0.233 0.000 0.982 34 R CB -1.381 28.718 30.300 -0.335 0.000 0.868 34 R HN 0.225 nan 8.270 nan 0.000 0.453 35 Y N 1.188 121.487 120.300 -0.001 0.000 2.468 35 Y HA 0.147 4.697 4.550 -0.001 0.000 0.268 35 Y C 1.014 176.931 175.900 0.028 0.000 1.177 35 Y CA -0.282 57.817 58.100 -0.003 0.000 1.265 35 Y CB 0.350 38.780 38.460 -0.051 0.000 1.103 35 Y HN 0.044 nan 8.280 nan 0.000 0.522 36 D N -0.459 120.037 120.400 0.159 0.000 2.263 36 D HA -0.168 4.472 4.640 -0.001 0.000 0.208 36 D C 2.135 178.498 176.300 0.106 0.000 0.971 36 D CA 1.643 55.738 54.000 0.158 0.000 0.867 36 D CB -0.184 40.709 40.800 0.155 0.000 0.929 36 D HN 0.382 nan 8.370 nan 0.000 0.492 37 S N -0.375 115.369 115.700 0.075 0.000 2.481 37 S HA -0.084 4.386 4.470 -0.001 0.000 0.231 37 S C 1.634 176.277 174.600 0.072 0.000 0.996 37 S CA 0.522 58.757 58.200 0.058 0.000 0.942 37 S CB -0.067 63.152 63.200 0.031 0.000 0.768 37 S HN 0.253 nan 8.310 nan 0.000 0.520 38 Q N 0.151 120.012 119.800 0.101 0.000 2.319 38 Q HA 0.329 4.669 4.340 -0.001 0.000 0.209 38 Q C -0.770 175.290 176.000 0.099 0.000 0.884 38 Q CA 0.061 55.925 55.803 0.102 0.000 0.938 38 Q CB 1.073 29.891 28.738 0.134 0.000 1.098 38 Q HN 0.388 nan 8.270 nan 0.000 0.517 39 V N 1.202 121.182 119.914 0.109 0.000 2.443 39 V HA 0.493 4.612 4.120 -0.001 0.000 0.293 39 V C -0.211 175.945 176.094 0.103 0.000 1.021 39 V CA -1.006 61.365 62.300 0.119 0.000 0.848 39 V CB 1.269 33.174 31.823 0.137 0.000 0.998 39 V HN 0.176 nan 8.190 nan 0.000 0.424 40 A N 3.042 125.913 122.820 0.085 0.000 2.466 40 A HA 0.234 4.553 4.320 -0.001 0.000 0.238 40 A C 1.468 179.080 177.584 0.048 0.000 1.074 40 A CA 0.246 52.318 52.037 0.058 0.000 0.774 40 A CB 0.242 19.268 19.000 0.043 0.000 1.015 40 A HN 0.958 nan 8.150 nan 0.000 0.498 41 E N 1.117 121.335 120.200 0.030 0.000 2.086 41 E HA -0.260 4.090 4.350 -0.001 0.000 0.200 41 E C 1.615 178.208 176.600 -0.011 0.000 1.012 41 E CA 1.953 58.359 56.400 0.009 0.000 0.812 41 E CB -0.112 29.593 29.700 0.007 0.000 0.743 41 E HN 0.858 nan 8.360 nan 0.000 0.453 42 E N -0.119 120.073 120.200 -0.013 0.000 2.333 42 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 42 E C 0.970 177.540 176.600 -0.050 0.000 1.007 42 E CA 0.815 57.193 56.400 -0.037 0.000 0.845 42 E CB -0.328 29.349 29.700 -0.039 0.000 0.766 42 E HN 0.226 nan 8.360 nan 0.000 0.507 43 N N 0.738 119.433 118.700 -0.008 0.000 2.236 43 N HA 0.097 4.836 4.740 -0.001 0.000 0.196 43 N C 0.042 175.614 175.510 0.104 0.000 1.114 43 N CA -0.062 52.992 53.050 0.007 0.000 0.859 43 N CB 0.517 39.049 38.487 0.075 0.000 0.982 43 N HN 0.130 nan 8.380 nan 0.000 0.493 44 R N 0.316 120.857 120.500 0.067 0.000 2.641 44 R HA 0.167 4.506 4.340 -0.001 0.000 0.269 44 R C -0.548 175.855 176.300 0.172 0.000 1.074 44 R CA 0.024 56.187 56.100 0.105 0.000 1.133 44 R CB 0.637 30.843 30.300 -0.156 0.000 1.029 44 R HN -0.069 nan 8.270 nan 0.000 0.488 45 F N 2.593 122.590 119.950 0.078 0.000 2.766 45 F HA 0.263 4.789 4.527 -0.001 0.000 0.355 45 F C -0.787 175.076 175.800 0.104 0.000 1.434 45 F CA -0.768 57.265 58.000 0.056 0.000 1.139 45 F CB -0.173 38.894 39.000 0.112 0.000 1.816 45 F HN 0.552 nan 8.300 nan 0.000 0.600 46 H N 2.979 122.085 119.070 0.059 0.000 2.679 46 H HA 0.168 4.723 4.556 -0.001 0.000 0.369 46 H C -1.546 173.628 175.328 -0.258 0.000 1.178 46 H CA -1.504 54.491 56.048 -0.088 0.000 1.419 46 H CB 0.628 30.388 29.762 -0.004 0.000 1.458 46 H HN 0.147 nan 8.280 nan 0.000 0.605 47 P HA -0.243 nan 4.420 nan 0.000 0.216 47 P C 1.596 178.845 177.300 -0.085 0.000 1.150 47 P CA 1.995 64.937 63.100 -0.263 0.000 0.843 47 P CB 0.074 31.648 31.700 -0.211 0.000 0.787 48 S N -1.084 114.627 115.700 0.019 0.000 2.402 48 S HA -0.244 4.225 4.470 -0.001 0.000 0.233 48 S C 1.995 176.644 174.600 0.081 0.000 1.030 48 S CA 1.466 59.700 58.200 0.058 0.000 1.003 48 S CB -1.477 61.776 63.200 0.090 0.000 0.813 48 S HN 0.102 nan 8.310 nan 0.000 0.477 49 M N 0.449 120.112 119.600 0.104 0.000 2.159 49 M HA 0.003 4.483 4.480 -0.001 0.000 0.263 49 M C 2.103 178.520 176.300 0.195 0.000 1.063 49 M CA 1.502 56.891 55.300 0.148 0.000 1.110 49 M CB -0.243 32.480 32.600 0.206 0.000 1.374 49 M HN 0.458 nan 8.290 nan 0.000 0.411 50 L N 0.152 121.482 121.223 0.179 0.000 2.027 50 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 50 L C 2.469 179.435 176.870 0.161 0.000 1.074 50 L CA 2.383 57.349 54.840 0.211 0.000 0.745 50 L CB -0.793 41.328 42.059 0.104 0.000 0.898 50 L HN 0.502 nan 8.230 nan 0.000 0.433 51 S N -1.012 114.740 115.700 0.087 0.000 2.406 51 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 51 S C 1.804 176.448 174.600 0.074 0.000 1.020 51 S CA 0.887 59.128 58.200 0.068 0.000 0.965 51 S CB -0.838 62.385 63.200 0.039 0.000 0.798 51 S HN 0.511 nan 8.310 nan 0.000 0.488 52 N N 0.981 119.736 118.700 0.091 0.000 2.188 52 N HA -0.051 4.689 4.740 -0.001 0.000 0.184 52 N C 1.374 176.948 175.510 0.107 0.000 1.018 52 N CA 1.305 54.406 53.050 0.084 0.000 0.858 52 N CB -0.687 37.851 38.487 0.085 0.000 0.989 52 N HN 0.599 nan 8.380 nan 0.000 0.426 53 Y N 1.715 122.031 120.300 0.027 0.000 2.163 53 Y HA -0.044 4.505 4.550 -0.001 0.000 0.288 53 Y C 2.127 178.035 175.900 0.013 0.000 1.136 53 Y CA 1.282 59.392 58.100 0.017 0.000 1.147 53 Y CB -0.513 37.960 38.460 0.021 0.000 0.987 53 Y HN -0.049 nan 8.280 nan 0.000 0.509 54 L N 0.070 121.273 121.223 -0.034 0.000 2.042 54 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 54 L C 2.430 179.222 176.870 -0.130 0.000 1.076 54 L CA 1.864 56.627 54.840 -0.128 0.000 0.749 54 L CB -0.622 41.435 42.059 -0.004 0.000 0.893 54 L HN 0.152 nan 8.230 nan 0.000 0.432 55 K N 0.060 120.424 120.400 -0.061 0.000 2.103 55 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 55 K C 2.323 178.876 176.600 -0.078 0.000 1.048 55 K CA 1.736 57.992 56.287 -0.050 0.000 0.930 55 K CB -0.246 32.245 32.500 -0.015 0.000 0.716 55 K HN 0.384 nan 8.250 nan 0.000 0.444 56 S N 0.811 116.448 115.700 -0.105 0.000 2.447 56 S HA -0.074 4.396 4.470 -0.001 0.000 0.233 56 S C 1.660 176.169 174.600 -0.151 0.000 1.006 56 S CA 0.824 58.959 58.200 -0.107 0.000 0.957 56 S CB -0.202 62.948 63.200 -0.084 0.000 0.773 56 S HN 0.234 nan 8.310 nan 0.000 0.507 57 L N 0.141 121.227 121.223 -0.227 0.000 2.640 57 L HA 0.359 4.699 4.340 -0.001 0.000 0.230 57 L C 0.321 177.117 176.870 -0.124 0.000 1.123 57 L CA -0.168 54.551 54.840 -0.200 0.000 0.900 57 L CB -0.318 41.552 42.059 -0.315 0.000 1.146 57 L HN 0.211 nan 8.230 nan 0.000 0.484 58 K N 0.333 120.674 120.400 -0.099 0.000 3.096 58 K HA -0.142 4.178 4.320 -0.001 0.000 0.266 58 K C -0.703 175.863 176.600 -0.058 0.000 1.043 58 K CA 0.067 56.317 56.287 -0.062 0.000 0.758 58 K CB -1.483 30.989 32.500 -0.047 0.000 1.260 58 K HN 0.078 nan 8.250 nan 0.000 0.481 59 V N 0.810 120.682 119.914 -0.070 0.000 2.604 59 V HA 0.322 4.442 4.120 -0.001 0.000 0.305 59 V C 0.062 176.135 176.094 -0.036 0.000 1.043 59 V CA -0.729 61.539 62.300 -0.054 0.000 0.888 59 V CB 2.039 33.819 31.823 -0.073 0.000 0.995 59 V HN 0.137 nan 8.190 nan 0.000 0.429 60 K N 3.773 124.160 120.400 -0.021 0.000 2.156 60 K HA 0.648 4.968 4.320 -0.001 0.000 0.254 60 K C -0.656 175.939 176.600 -0.008 0.000 0.950 60 K CA -0.623 55.658 56.287 -0.009 0.000 0.849 60 K CB 2.259 34.758 32.500 -0.002 0.000 1.100 60 K HN 0.652 nan 8.250 nan 0.000 0.434 61 M N 2.088 121.687 119.600 -0.002 0.000 2.129 61 M HA 0.145 4.625 4.480 -0.001 0.000 0.348 61 M C 0.033 176.318 176.300 -0.026 0.000 1.116 61 M CA 0.074 55.368 55.300 -0.010 0.000 1.022 61 M CB 1.259 33.865 32.600 0.011 0.000 1.599 61 M HN 0.601 nan 8.290 nan 0.000 0.449 62 S N 4.402 120.071 115.700 -0.050 0.000 2.371 62 S HA 0.109 4.578 4.470 -0.001 0.000 0.224 62 S C 0.062 174.540 174.600 -0.204 0.000 1.029 62 S CA 0.533 58.697 58.200 -0.061 0.000 0.978 62 S CB -0.079 63.124 63.200 0.006 0.000 0.833 62 S HN 0.690 nan 8.310 nan 0.000 0.466 63 L N 0.091 121.155 121.223 -0.265 0.000 2.505 63 L HA 0.696 5.036 4.340 -0.001 0.000 0.259 63 L C -1.995 174.773 176.870 -0.169 0.000 0.952 63 L CA -0.790 53.832 54.840 -0.364 0.000 0.840 63 L CB 1.906 43.502 42.059 -0.773 0.000 1.358 63 L HN 0.068 nan 8.230 nan 0.000 0.409 64 L N 5.066 126.230 121.223 -0.098 0.000 2.343 64 L HA 0.734 5.074 4.340 -0.001 0.000 0.278 64 L C -1.350 175.469 176.870 -0.085 0.000 0.996 64 L CA -0.340 54.506 54.840 0.010 0.000 0.831 64 L CB 1.808 43.964 42.059 0.161 0.000 1.232 64 L HN 0.420 nan 8.230 nan 0.000 0.413 65 V N 4.280 124.168 119.914 -0.043 0.000 2.350 65 V HA 0.360 4.480 4.120 -0.001 0.000 0.276 65 V C -0.458 175.535 176.094 -0.169 0.000 1.028 65 V CA -0.588 61.654 62.300 -0.096 0.000 0.860 65 V CB 1.212 33.084 31.823 0.080 0.000 0.990 65 V HN 0.711 nan 8.190 nan 0.000 0.453 66 D N 4.747 124.956 120.400 -0.318 0.000 2.317 66 D HA 0.335 4.975 4.640 -0.001 0.000 0.234 66 D C 0.404 176.547 176.300 -0.263 0.000 1.112 66 D CA -0.240 53.488 54.000 -0.453 0.000 0.840 66 D CB 1.573 42.257 40.800 -0.193 0.000 1.078 66 D HN 0.453 nan 8.370 nan 0.000 0.486 67 L N 3.134 124.206 121.223 -0.252 0.000 2.700 67 L HA 0.094 4.434 4.340 -0.001 0.000 0.234 67 L C 1.980 178.845 176.870 -0.007 0.000 1.156 67 L CA 0.084 54.869 54.840 -0.091 0.000 0.946 67 L CB 0.016 42.032 42.059 -0.072 0.000 1.216 67 L HN 0.435 nan 8.230 nan 0.000 0.493 68 T N -4.337 110.240 114.554 0.039 0.000 3.067 68 T HA -0.019 4.331 4.350 -0.001 0.000 0.261 68 T C 0.943 175.694 174.700 0.085 0.000 1.110 68 T CA 0.214 62.412 62.100 0.163 0.000 1.113 68 T CB -0.159 68.943 68.868 0.390 0.000 0.917 68 T HN 0.341 nan 8.240 nan 0.000 0.499 69 N N 0.723 119.440 118.700 0.028 0.000 2.741 69 N HA -0.130 4.610 4.740 -0.001 0.000 0.250 69 N C -0.200 175.287 175.510 -0.039 0.000 1.115 69 N CA 1.527 54.574 53.050 -0.006 0.000 0.724 69 N CB -2.013 36.467 38.487 -0.012 0.000 1.090 69 N HN 0.702 nan 8.380 nan 0.000 0.558 70 T N -2.422 112.096 114.554 -0.061 0.000 2.853 70 T HA 0.561 4.911 4.350 -0.001 0.000 0.311 70 T C -0.029 174.569 174.700 -0.170 0.000 1.307 70 T CA -0.225 61.777 62.100 -0.163 0.000 1.019 70 T CB 1.315 69.979 68.868 -0.340 0.000 1.264 70 T HN -0.092 nan 8.240 nan 0.000 0.497 71 S N 1.109 116.697 115.700 -0.188 0.000 2.593 71 S HA 0.119 4.589 4.470 -0.001 0.000 0.236 71 S C 1.682 176.157 174.600 -0.208 0.000 0.991 71 S CA -0.503 57.586 58.200 -0.186 0.000 0.963 71 S CB 0.047 63.167 63.200 -0.133 0.000 0.865 71 S HN 0.704 nan 8.310 nan 0.000 0.488 72 R N -0.081 120.246 120.500 -0.289 0.000 2.299 72 R HA 0.133 4.472 4.340 -0.001 0.000 0.197 72 R C 0.778 177.071 176.300 -0.011 0.000 0.971 72 R CA 0.867 56.846 56.100 -0.202 0.000 1.030 72 R CB -0.476 29.678 30.300 -0.243 0.000 0.932 72 R HN 0.235 nan 8.270 nan 0.000 0.477 73 F N 0.611 120.598 119.950 0.062 0.000 2.220 73 F HA 0.172 4.698 4.527 -0.001 0.000 0.290 73 F C 0.744 176.707 175.800 0.272 0.000 1.080 73 F CA -0.116 57.981 58.000 0.161 0.000 1.318 73 F CB -0.223 38.846 39.000 0.115 0.000 1.063 73 F HN 0.016 nan 8.300 nan 0.000 0.498 74 Y N -3.206 117.232 120.300 0.230 0.000 2.705 74 Y HA 0.517 5.066 4.550 -0.001 0.000 0.332 74 Y C -1.419 174.486 175.900 0.008 0.000 1.221 74 Y CA -2.381 55.775 58.100 0.094 0.000 1.059 74 Y CB 0.376 38.862 38.460 0.043 0.000 1.298 74 Y HN -0.242 nan 8.280 nan 0.000 0.459 75 D N 1.333 121.805 120.400 0.120 0.000 2.313 75 D HA 0.202 4.841 4.640 -0.001 0.000 0.239 75 D C 0.977 177.249 176.300 -0.046 0.000 1.142 75 D CA -0.541 53.435 54.000 -0.040 0.000 0.847 75 D CB 1.232 42.016 40.800 -0.027 0.000 1.082 75 D HN 0.769 nan 8.370 nan 0.000 0.480 76 R N 3.313 123.624 120.500 -0.315 0.000 2.159 76 R HA -0.193 4.146 4.340 -0.001 0.000 0.237 76 R C 1.261 177.405 176.300 -0.259 0.000 1.131 76 R CA 1.135 56.909 56.100 -0.542 0.000 0.982 76 R CB -0.442 29.205 30.300 -1.089 0.000 0.868 76 R HN 0.281 nan 8.270 nan 0.000 0.453 77 N N 1.017 119.627 118.700 -0.149 0.000 2.364 77 N HA -0.156 4.583 4.740 -0.001 0.000 0.183 77 N C 0.875 176.365 175.510 -0.033 0.000 1.022 77 N CA 1.427 54.432 53.050 -0.076 0.000 0.883 77 N CB -0.131 38.321 38.487 -0.058 0.000 0.965 77 N HN 0.217 nan 8.380 nan 0.000 0.438 78 D N -0.353 120.040 120.400 -0.012 0.000 2.264 78 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 78 D C 1.540 177.847 176.300 0.013 0.000 0.966 78 D CA 0.537 54.540 54.000 0.005 0.000 0.864 78 D CB 0.099 40.908 40.800 0.015 0.000 0.933 78 D HN 0.359 nan 8.370 nan 0.000 0.499 79 I N 0.535 121.122 120.570 0.029 0.000 2.429 79 I HA -0.057 4.112 4.170 -0.001 0.000 0.247 79 I C 2.024 178.172 176.117 0.053 0.000 1.099 79 I CA 0.743 62.078 61.300 0.059 0.000 1.422 79 I CB -0.825 37.267 38.000 0.155 0.000 1.112 79 I HN -0.002 nan 8.210 nan 0.000 0.430 80 E N 1.400 121.621 120.200 0.035 0.000 2.204 80 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 80 E C 1.966 178.582 176.600 0.025 0.000 0.989 80 E CA 0.895 57.319 56.400 0.040 0.000 0.824 80 E CB -0.076 29.640 29.700 0.025 0.000 0.756 80 E HN 0.524 nan 8.360 nan 0.000 0.477 81 K N 0.839 121.247 120.400 0.013 0.000 2.362 81 K HA -0.099 4.221 4.320 -0.001 0.000 0.200 81 K C 1.171 177.781 176.600 0.016 0.000 1.046 81 K CA 1.018 57.311 56.287 0.011 0.000 0.952 81 K CB 0.203 32.705 32.500 0.003 0.000 0.753 81 K HN -0.051 nan 8.250 nan 0.000 0.466 82 E N 0.495 120.707 120.200 0.021 0.000 2.479 82 E HA 0.044 4.393 4.350 -0.001 0.000 0.193 82 E C 0.802 177.417 176.600 0.024 0.000 1.049 82 E CA 0.634 57.047 56.400 0.021 0.000 0.870 82 E CB 0.672 30.386 29.700 0.023 0.000 0.944 82 E HN 0.633 nan 8.360 nan 0.000 0.492 83 G N 1.738 110.555 108.800 0.028 0.000 2.136 83 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 83 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 83 G C 0.264 175.184 174.900 0.033 0.000 0.989 83 G CA 0.075 45.193 45.100 0.031 0.000 0.682 83 G HN 0.268 nan 8.290 nan 0.000 0.522 84 I N 0.761 121.352 120.570 0.036 0.000 2.331 84 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 84 I C 0.805 176.946 176.117 0.040 0.000 0.998 84 I CA -0.746 60.571 61.300 0.028 0.000 1.267 84 I CB 1.465 39.491 38.000 0.042 0.000 1.386 84 I HN 0.080 nan 8.210 nan 0.000 0.476 85 K N 6.195 126.586 120.400 -0.015 0.000 2.350 85 K HA 0.099 4.419 4.320 -0.001 0.000 0.279 85 K C -1.368 175.247 176.600 0.025 0.000 1.027 85 K CA -0.079 56.200 56.287 -0.013 0.000 0.969 85 K CB 0.605 33.025 32.500 -0.134 0.000 0.954 85 K HN 0.509 nan 8.250 nan 0.000 0.474 86 Y N 5.594 125.877 120.300 -0.029 0.000 2.364 86 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 86 Y C -1.145 174.755 175.900 -0.001 0.000 0.975 86 Y CA -1.070 57.033 58.100 0.005 0.000 1.089 86 Y CB 0.958 39.448 38.460 0.051 0.000 1.192 86 Y HN 0.381 nan 8.280 nan 0.000 0.454 87 I N 6.581 126.769 120.570 -0.636 0.000 2.533 87 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 87 I C -0.969 174.777 176.117 -0.619 0.000 1.056 87 I CA -0.948 60.096 61.300 -0.427 0.000 1.057 87 I CB 2.092 39.970 38.000 -0.204 0.000 1.240 87 I HN 0.631 nan 8.210 nan 0.000 0.423 88 K N 7.211 127.397 120.400 -0.356 0.000 2.268 88 K HA 0.433 4.753 4.320 -0.001 0.000 0.276 88 K C -1.199 175.346 176.600 -0.092 0.000 1.080 88 K CA -0.418 55.751 56.287 -0.197 0.000 0.910 88 K CB 0.829 33.331 32.500 0.003 0.000 1.163 88 K HN 0.571 nan 8.250 nan 0.000 0.465 89 L N 4.645 125.821 121.223 -0.079 0.000 2.264 89 L HA 0.233 4.572 4.340 -0.001 0.000 0.287 89 L C -0.441 176.422 176.870 -0.011 0.000 1.039 89 L CA -0.623 54.207 54.840 -0.016 0.000 0.829 89 L CB 0.996 43.078 42.059 0.037 0.000 1.211 89 L HN 0.655 nan 8.230 nan 0.000 0.427 90 Q N 3.021 122.818 119.800 -0.005 0.000 2.297 90 Q HA 0.219 4.558 4.340 -0.001 0.000 0.267 90 Q C -1.028 174.966 176.000 -0.010 0.000 1.006 90 Q CA 0.224 56.022 55.803 -0.009 0.000 0.896 90 Q CB 0.734 29.468 28.738 -0.007 0.000 1.186 90 Q HN 0.669 nan 8.270 nan 0.000 0.392 91 C N 3.788 123.075 119.300 -0.021 0.000 2.470 91 C HA 0.461 4.920 4.460 -0.001 0.000 0.341 91 C C -0.242 174.724 174.990 -0.040 0.000 1.190 91 C CA -1.074 57.921 59.018 -0.038 0.000 1.904 91 C CB 1.398 29.104 27.740 -0.056 0.000 2.354 91 C HN 0.704 nan 8.230 nan 0.000 0.509 92 K N 1.384 121.752 120.400 -0.054 0.000 2.511 92 K HA 0.201 4.521 4.320 -0.001 0.000 0.280 92 K C 0.592 177.174 176.600 -0.029 0.000 1.008 92 K CA 0.349 56.615 56.287 -0.035 0.000 1.050 92 K CB 0.138 32.606 32.500 -0.053 0.000 0.889 92 K HN 0.961 nan 8.250 nan 0.000 0.484 93 G N 1.555 110.333 108.800 -0.036 0.000 2.574 93 G HA2 0.233 4.192 3.960 -0.001 0.000 0.248 93 G HA3 0.233 4.192 3.960 -0.001 0.000 0.248 93 G C -0.520 174.364 174.900 -0.027 0.000 1.422 93 G CA -0.215 44.823 45.100 -0.104 0.000 1.051 93 G HN 1.003 nan 8.290 nan 0.000 0.560 94 H N -1.846 117.237 119.070 0.021 0.000 2.992 94 H HA -0.190 4.365 4.556 -0.001 0.000 0.266 94 H C 1.715 177.065 175.328 0.036 0.000 1.200 94 H CA 1.455 57.517 56.048 0.024 0.000 1.135 94 H CB -1.262 28.507 29.762 0.012 0.000 1.282 94 H HN 1.818 nan 8.280 nan 0.000 0.351 95 G N -0.547 108.324 108.800 0.119 0.000 2.184 95 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.264 95 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.264 95 G C 0.198 175.191 174.900 0.154 0.000 0.975 95 G CA 0.535 45.712 45.100 0.127 0.000 0.642 95 G HN 0.624 nan 8.290 nan 0.000 0.536 96 E N 0.226 120.487 120.200 0.100 0.000 2.390 96 E HA 0.394 4.743 4.350 -0.001 0.000 0.261 96 E C 1.300 177.812 176.600 -0.147 0.000 1.076 96 E CA -0.085 56.323 56.400 0.012 0.000 0.905 96 E CB 0.657 30.351 29.700 -0.010 0.000 0.984 96 E HN 0.531 nan 8.360 nan 0.000 0.427 97 C N 1.627 120.657 119.300 -0.449 0.000 2.580 97 C HA 0.310 4.769 4.460 -0.001 0.000 0.371 97 C C -2.096 172.417 174.990 -0.794 0.000 1.308 97 C CA -1.938 56.384 59.018 -1.161 0.000 2.428 97 C CB -0.853 25.782 27.740 -1.842 0.000 2.529 97 C HN 0.521 nan 8.230 nan 0.000 0.657 98 P HA 0.135 nan 4.420 nan 0.000 0.265 98 P C 0.521 177.611 177.300 -0.350 0.000 1.187 98 P CA 0.671 63.459 63.100 -0.520 0.000 0.766 98 P CB 0.289 31.700 31.700 -0.482 0.000 0.820 99 T N -1.430 113.028 114.554 -0.159 0.000 2.754 99 T HA 0.117 4.467 4.350 -0.001 0.000 0.286 99 T C 1.541 176.238 174.700 -0.005 0.000 0.997 99 T CA 0.216 62.269 62.100 -0.077 0.000 0.982 99 T CB -0.160 68.682 68.868 -0.044 0.000 1.027 99 T HN 0.495 nan 8.240 nan 0.000 0.529 100 T N -1.367 113.194 114.554 0.012 0.000 2.833 100 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 100 T C 1.513 176.244 174.700 0.052 0.000 1.054 100 T CA 1.307 63.433 62.100 0.043 0.000 1.135 100 T CB -0.626 68.253 68.868 0.019 0.000 0.869 100 T HN 0.715 nan 8.240 nan 0.000 0.466 101 E N 1.752 121.972 120.200 0.033 0.000 2.072 101 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 101 E C 2.367 179.001 176.600 0.056 0.000 0.985 101 E CA 1.046 57.470 56.400 0.040 0.000 0.801 101 E CB -0.301 29.413 29.700 0.024 0.000 0.750 101 E HN 0.445 nan 8.360 nan 0.000 0.452 102 N N 0.105 118.831 118.700 0.043 0.000 2.120 102 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 102 N C 1.986 177.567 175.510 0.119 0.000 1.024 102 N CA 1.964 55.048 53.050 0.055 0.000 0.852 102 N CB -0.787 37.699 38.487 -0.002 0.000 1.003 102 N HN 0.411 nan 8.380 nan 0.000 0.424 103 T N -1.170 113.464 114.554 0.133 0.000 2.777 103 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 103 T C 1.751 176.586 174.700 0.225 0.000 1.040 103 T CA 1.255 63.477 62.100 0.202 0.000 1.141 103 T CB -0.257 68.743 68.868 0.220 0.000 0.868 103 T HN 0.304 nan 8.240 nan 0.000 0.444 104 E N 0.819 121.112 120.200 0.155 0.000 2.110 104 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 104 E C 2.163 178.848 176.600 0.142 0.000 0.988 104 E CA 1.515 57.994 56.400 0.131 0.000 0.804 104 E CB -0.335 29.416 29.700 0.086 0.000 0.745 104 E HN 0.557 nan 8.360 nan 0.000 0.458 105 T N 0.511 115.150 114.554 0.141 0.000 2.708 105 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 105 T C 1.366 176.169 174.700 0.172 0.000 1.037 105 T CA 1.309 63.487 62.100 0.130 0.000 1.146 105 T CB -0.463 68.470 68.868 0.107 0.000 0.865 105 T HN 0.251 nan 8.240 nan 0.000 0.435 106 F N 1.474 121.472 119.950 0.079 0.000 2.095 106 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 106 F C 1.976 177.885 175.800 0.181 0.000 1.104 106 F CA 1.053 59.111 58.000 0.096 0.000 1.232 106 F CB -0.389 38.656 39.000 0.075 0.000 0.987 106 F HN 0.093 nan 8.300 nan 0.000 0.475 107 I N -0.003 120.754 120.570 0.312 0.000 2.252 107 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 107 I C 2.659 178.888 176.117 0.186 0.000 1.102 107 I CA 1.486 62.972 61.300 0.311 0.000 1.385 107 I CB -0.566 37.568 38.000 0.223 0.000 1.064 107 I HN 0.092 nan 8.210 nan 0.000 0.414 108 R N 1.106 121.679 120.500 0.121 0.000 2.091 108 R HA -0.240 4.099 4.340 -0.001 0.000 0.238 108 R C 2.357 178.702 176.300 0.075 0.000 1.136 108 R CA 1.762 57.912 56.100 0.082 0.000 0.959 108 R CB -0.313 30.027 30.300 0.067 0.000 0.856 108 R HN 0.257 nan 8.270 nan 0.000 0.437 109 L N 0.448 121.706 121.223 0.057 0.000 2.005 109 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 109 L C 2.164 179.113 176.870 0.131 0.000 1.072 109 L CA 1.791 56.679 54.840 0.080 0.000 0.744 109 L CB -0.750 41.308 42.059 -0.001 0.000 0.895 109 L HN 0.286 nan 8.230 nan 0.000 0.433 110 C N 0.742 120.006 119.300 -0.060 0.000 2.432 110 C HA -0.091 4.369 4.460 -0.001 0.000 0.280 110 C C 2.604 177.668 174.990 0.123 0.000 1.353 110 C CA 0.752 59.723 59.018 -0.079 0.000 1.766 110 C CB -1.280 26.126 27.740 -0.556 0.000 1.924 110 C HN 0.749 nan 8.230 nan 0.000 0.509 111 E N 1.298 121.643 120.200 0.243 0.000 2.338 111 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 111 E C 1.785 178.409 176.600 0.039 0.000 1.007 111 E CA 0.859 57.392 56.400 0.221 0.000 0.849 111 E CB -0.334 29.478 29.700 0.186 0.000 0.774 111 E HN 0.627 nan 8.360 nan 0.000 0.506 112 R N -0.366 120.091 120.500 -0.073 0.000 2.276 112 R HA 0.133 4.472 4.340 -0.001 0.000 0.203 112 R C -0.008 175.904 176.300 -0.647 0.000 1.017 112 R CA 0.363 56.233 56.100 -0.383 0.000 1.010 112 R CB 0.033 29.952 30.300 -0.635 0.000 0.900 112 R HN 0.112 nan 8.270 nan 0.000 0.469 120 E N 0.830 121.015 120.200 -0.024 0.000 2.383 120 E HA 0.541 4.890 4.350 -0.001 0.000 0.275 120 E C -0.576 175.987 176.600 -0.062 0.000 0.918 120 E CA -0.972 55.411 56.400 -0.028 0.000 0.764 120 E CB 2.424 32.119 29.700 -0.008 0.000 1.252 120 E HN 0.271 nan 8.360 nan 0.000 0.449 121 L N 1.812 123.001 121.223 -0.058 0.000 2.421 121 L HA 0.488 4.827 4.340 -0.001 0.000 0.263 121 L C -0.106 176.696 176.870 -0.113 0.000 1.122 121 L CA -0.700 54.087 54.840 -0.089 0.000 0.804 121 L CB 0.630 42.672 42.059 -0.028 0.000 1.150 121 L HN 0.378 nan 8.230 nan 0.000 0.457 122 I N 1.060 121.525 120.570 -0.175 0.000 2.330 122 I HA 0.296 4.466 4.170 -0.001 0.000 0.289 122 I C 0.604 176.748 176.117 0.045 0.000 1.001 122 I CA -0.282 60.942 61.300 -0.126 0.000 1.193 122 I CB 1.509 39.369 38.000 -0.234 0.000 1.345 122 I HN 0.588 nan 8.210 nan 0.000 0.461 123 G N 5.641 114.480 108.800 0.065 0.000 2.415 123 G HA2 0.531 4.490 3.960 -0.001 0.000 0.269 123 G HA3 0.531 4.490 3.960 -0.001 0.000 0.269 123 G C -0.662 174.348 174.900 0.184 0.000 1.209 123 G CA -0.181 45.004 45.100 0.141 0.000 0.835 123 G HN 0.369 nan 8.290 nan 0.000 0.534 124 V N 3.067 123.114 119.914 0.222 0.000 2.623 124 V HA 0.555 4.675 4.120 -0.001 0.000 0.304 124 V C -0.604 175.617 176.094 0.212 0.000 1.054 124 V CA -0.843 61.576 62.300 0.198 0.000 0.882 124 V CB 1.536 33.476 31.823 0.195 0.000 1.002 124 V HN 1.198 nan 8.190 nan 0.000 0.424 125 H N 2.116 121.260 119.070 0.123 0.000 2.930 125 H HA 0.850 5.406 4.556 -0.000 0.000 0.371 125 H C -0.237 175.169 175.328 0.131 0.000 1.169 125 H CA -0.516 55.607 56.048 0.125 0.000 1.157 125 H CB 1.431 31.286 29.762 0.153 0.000 1.789 125 H HN 0.782 nan 8.280 nan 0.000 0.547 126 C N 0.306 119.749 119.300 0.238 0.000 3.319 126 C HA 0.561 5.021 4.460 -0.001 0.000 0.344 126 C C 1.690 176.891 174.990 0.352 0.000 3.068 126 C CA 0.174 59.322 59.018 0.216 0.000 1.790 126 C CB 0.945 28.785 27.740 0.167 0.000 3.186 126 C HN 0.921 nan 8.230 nan 0.000 0.483 127 T N 0.403 115.109 114.554 0.253 0.000 2.770 127 T HA -0.072 4.278 4.350 -0.001 0.000 0.263 127 T C 1.336 176.011 174.700 -0.042 0.000 1.039 127 T CA 2.307 64.442 62.100 0.059 0.000 1.142 127 T CB -0.464 68.379 68.868 -0.040 0.000 0.868 127 T HN 0.774 nan 8.240 nan 0.000 0.435 128 H N -0.707 118.550 119.070 0.311 0.000 2.750 128 H HA 0.435 4.991 4.556 -0.001 0.000 0.263 128 H C 1.607 177.082 175.328 0.246 0.000 0.964 128 H CA 0.304 56.568 56.048 0.361 0.000 1.205 128 H CB 0.465 30.539 29.762 0.519 0.000 1.454 128 H HN 0.426 nan 8.280 nan 0.000 0.503 129 G N -0.412 108.540 108.800 0.254 0.000 2.132 129 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.228 129 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.228 129 G C 0.245 175.025 174.900 -0.200 0.000 1.000 129 G CA 0.562 45.658 45.100 -0.006 0.000 0.693 129 G HN 0.400 nan 8.290 nan 0.000 0.515 130 F N -0.389 119.740 119.950 0.299 0.000 2.463 130 F HA 0.265 4.792 4.527 -0.001 0.000 0.271 130 F C 2.195 178.062 175.800 0.112 0.000 0.888 130 F CA 0.628 58.824 58.000 0.326 0.000 1.149 130 F CB -0.421 38.758 39.000 0.299 0.000 1.071 130 F HN 0.051 nan 8.300 nan 0.000 0.802 131 N N 0.672 119.427 118.700 0.090 0.000 2.176 131 N HA 0.001 4.740 4.740 -0.001 0.000 0.187 131 N C 1.882 177.472 175.510 0.135 0.000 1.043 131 N CA 0.975 53.954 53.050 -0.118 0.000 0.851 131 N CB -0.424 37.687 38.487 -0.626 0.000 1.018 131 N HN 0.126 nan 8.380 nan 0.000 0.436 132 R N 0.498 121.092 120.500 0.156 0.000 2.081 132 R HA -0.022 4.318 4.340 -0.001 0.000 0.235 132 R C 2.213 178.507 176.300 -0.011 0.000 1.131 132 R CA 1.513 57.693 56.100 0.134 0.000 0.960 132 R CB -0.480 29.858 30.300 0.064 0.000 0.856 132 R HN 0.235 nan 8.270 nan 0.000 0.436 133 T N -0.268 114.266 114.554 -0.033 0.000 2.652 133 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 133 T C 1.839 176.313 174.700 -0.376 0.000 1.039 133 T CA 1.644 63.666 62.100 -0.130 0.000 1.153 133 T CB -0.568 68.317 68.868 0.027 0.000 0.863 133 T HN 0.551 nan 8.240 nan 0.000 0.428 134 G N 0.179 108.620 108.800 -0.598 0.000 2.408 134 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 134 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 134 G C 1.378 175.894 174.900 -0.641 0.000 1.150 134 G CA 0.358 44.590 45.100 -1.447 0.000 0.776 134 G HN 0.452 nan 8.290 nan 0.000 0.542 135 F N 1.129 120.855 119.950 -0.373 0.000 2.095 135 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 135 F C 2.464 178.064 175.800 -0.333 0.000 1.104 135 F CA 1.359 59.222 58.000 -0.228 0.000 1.232 135 F CB -0.140 38.797 39.000 -0.104 0.000 0.987 135 F HN 0.039 nan 8.300 nan 0.000 0.475 136 L N -0.456 120.639 121.223 -0.214 0.000 2.109 136 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 136 L C 2.435 178.904 176.870 -0.670 0.000 1.086 136 L CA 1.081 55.572 54.840 -0.582 0.000 0.760 136 L CB -0.603 40.733 42.059 -1.205 0.000 0.910 136 L HN 0.168 nan 8.230 nan 0.000 0.437 137 I N -0.783 119.382 120.570 -0.674 0.000 2.179 137 I HA -0.341 3.829 4.170 -0.001 0.000 0.242 137 I C 2.634 178.466 176.117 -0.475 0.000 1.088 137 I CA 1.154 62.053 61.300 -0.669 0.000 1.357 137 I CB -0.360 37.262 38.000 -0.629 0.000 1.051 137 I HN 0.373 nan 8.210 nan 0.000 0.409 138 C N 0.652 119.676 119.300 -0.460 0.000 2.429 138 C HA -0.138 4.322 4.460 -0.001 0.000 0.277 138 C C 3.183 177.919 174.990 -0.422 0.000 1.262 138 C CA 0.897 59.677 59.018 -0.396 0.000 1.733 138 C CB -1.254 26.275 27.740 -0.352 0.000 2.010 138 C HN 0.603 nan 8.230 nan 0.000 0.483 139 A N -0.364 122.214 122.820 -0.404 0.000 1.902 139 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 139 A C 1.938 179.367 177.584 -0.258 0.000 1.181 139 A CA 1.614 53.428 52.037 -0.370 0.000 0.623 139 A CB -0.822 18.110 19.000 -0.114 0.000 0.818 139 A HN 0.549 nan 8.150 nan 0.000 0.443 140 F N 0.645 120.468 119.950 -0.212 0.000 2.102 140 F HA -0.131 4.397 4.527 0.002 0.000 0.298 140 F C 1.960 177.650 175.800 -0.183 0.000 1.105 140 F CA 1.685 59.633 58.000 -0.087 0.000 1.239 140 F CB -0.197 38.831 39.000 0.047 0.000 0.991 140 F HN 0.134 nan 8.300 nan 0.000 0.474 141 L N -0.773 120.374 121.223 -0.126 0.000 2.079 141 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 141 L C 2.276 178.968 176.870 -0.297 0.000 1.081 141 L CA 1.088 55.705 54.840 -0.372 0.000 0.752 141 L CB -0.934 40.624 42.059 -0.835 0.000 0.896 141 L HN 0.065 nan 8.230 nan 0.000 0.433 142 V N -0.408 119.288 119.914 -0.363 0.000 2.302 142 V HA -0.193 3.927 4.120 -0.001 0.000 0.243 142 V C 2.321 178.224 176.094 -0.318 0.000 1.036 142 V CA 1.598 63.683 62.300 -0.359 0.000 1.020 142 V CB -0.387 30.997 31.823 -0.732 0.000 0.657 142 V HN 0.417 nan 8.190 nan 0.000 0.453 143 E N -0.184 119.779 120.200 -0.395 0.000 2.107 143 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 143 E C 2.047 178.484 176.600 -0.271 0.000 0.982 143 E CA 0.754 56.998 56.400 -0.260 0.000 0.809 143 E CB 0.026 29.615 29.700 -0.185 0.000 0.756 143 E HN 0.390 nan 8.360 nan 0.000 0.459 144 K N -0.456 119.678 120.400 -0.444 0.000 2.365 144 K HA 0.195 4.514 4.320 -0.001 0.000 0.195 144 K C 1.600 178.057 176.600 -0.239 0.000 1.079 144 K CA 0.365 56.377 56.287 -0.458 0.000 0.979 144 K CB 0.513 32.397 32.500 -1.026 0.000 0.929 144 K HN 0.106 nan 8.250 nan 0.000 0.523 145 M N 0.735 120.251 119.600 -0.140 0.000 2.371 145 M HA 0.079 4.558 4.480 -0.001 0.000 0.246 145 M C -0.812 175.626 176.300 0.231 0.000 1.103 145 M CA 0.426 55.790 55.300 0.107 0.000 1.010 145 M CB -0.048 32.678 32.600 0.210 0.000 1.457 145 M HN 0.014 nan 8.290 nan 0.000 0.486 146 D N -0.030 120.440 120.400 0.116 0.000 2.800 146 D HA -0.177 4.463 4.640 -0.001 0.000 0.232 146 D C -0.848 175.569 176.300 0.195 0.000 1.137 146 D CA 0.795 54.860 54.000 0.109 0.000 0.718 146 D CB -1.384 39.452 40.800 0.060 0.000 1.084 146 D HN 0.313 nan 8.370 nan 0.000 0.432 147 W N 1.354 122.611 121.300 -0.072 0.000 2.253 147 W HA 0.391 5.050 4.660 -0.003 0.000 0.348 147 W C 1.262 177.725 176.519 -0.093 0.000 1.229 147 W CA -0.448 56.862 57.345 -0.058 0.000 1.335 147 W CB 0.432 29.864 29.460 -0.045 0.000 1.165 147 W HN -0.060 nan 8.180 nan 0.000 0.631 148 S N 1.115 116.901 115.700 0.144 0.000 2.617 148 S HA 0.134 4.604 4.470 -0.001 0.000 0.269 148 S C 0.629 175.252 174.600 0.040 0.000 1.292 148 S CA -0.555 57.672 58.200 0.046 0.000 1.010 148 S CB 1.044 64.252 63.200 0.013 0.000 0.944 148 S HN 0.451 nan 8.310 nan 0.000 0.536 149 I N 1.134 121.641 120.570 -0.106 0.000 2.439 149 I HA 0.002 4.172 4.170 -0.001 0.000 0.251 149 I C 1.992 178.030 176.117 -0.131 0.000 1.139 149 I CA 1.350 62.523 61.300 -0.213 0.000 1.438 149 I CB -0.828 36.912 38.000 -0.433 0.000 1.085 149 I HN 0.827 nan 8.210 nan 0.000 0.427 150 E N 0.796 120.957 120.200 -0.066 0.000 2.058 150 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 150 E C 2.293 178.997 176.600 0.174 0.000 0.997 150 E CA 1.684 58.169 56.400 0.143 0.000 0.801 150 E CB -0.569 29.221 29.700 0.149 0.000 0.746 150 E HN 0.581 nan 8.360 nan 0.000 0.450 151 A N 0.876 123.794 122.820 0.164 0.000 1.930 151 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 151 A C 2.339 180.187 177.584 0.439 0.000 1.175 151 A CA 1.693 53.870 52.037 0.233 0.000 0.627 151 A CB -0.791 18.276 19.000 0.112 0.000 0.815 151 A HN 0.285 nan 8.150 nan 0.000 0.443 152 A N -0.486 122.589 122.820 0.425 0.000 1.858 152 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 152 A C 2.235 179.944 177.584 0.208 0.000 1.190 152 A CA 1.843 54.036 52.037 0.260 0.000 0.617 152 A CB -1.032 17.966 19.000 -0.004 0.000 0.827 152 A HN 0.386 nan 8.150 nan 0.000 0.443 153 V N -0.132 119.897 119.914 0.192 0.000 2.343 153 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 153 V C 3.050 179.310 176.094 0.277 0.000 1.051 153 V CA 1.996 64.441 62.300 0.242 0.000 1.036 153 V CB -1.198 30.798 31.823 0.288 0.000 0.654 153 V HN 0.622 nan 8.190 nan 0.000 0.451 154 A N -0.415 122.556 122.820 0.252 0.000 1.930 154 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 154 A C 2.385 180.099 177.584 0.217 0.000 1.175 154 A CA 2.346 54.510 52.037 0.212 0.000 0.627 154 A CB -0.869 18.237 19.000 0.177 0.000 0.815 154 A HN 0.505 nan 8.150 nan 0.000 0.443 155 T N -0.959 113.762 114.554 0.279 0.000 2.821 155 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 155 T C 1.590 176.429 174.700 0.231 0.000 1.046 155 T CA 1.443 63.712 62.100 0.282 0.000 1.139 155 T CB -0.353 68.790 68.868 0.458 0.000 0.871 155 T HN 0.466 nan 8.240 nan 0.000 0.454 156 F N 2.141 122.164 119.950 0.121 0.000 2.186 156 F HA 0.091 4.618 4.527 -0.000 0.000 0.299 156 F C 2.396 178.269 175.800 0.121 0.000 1.090 156 F CA 0.733 58.786 58.000 0.088 0.000 1.307 156 F CB -0.521 38.510 39.000 0.051 0.000 1.019 156 F HN 0.133 nan 8.300 nan 0.000 0.489 157 A N -0.175 122.739 122.820 0.157 0.000 1.933 157 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 157 A C 2.134 179.731 177.584 0.022 0.000 1.175 157 A CA 1.786 53.883 52.037 0.100 0.000 0.628 157 A CB -0.683 18.413 19.000 0.161 0.000 0.814 157 A HN 0.585 nan 8.150 nan 0.000 0.444 158 Q N -0.965 118.857 119.800 0.036 0.000 2.137 158 Q HA 0.053 4.392 4.340 -0.001 0.000 0.198 158 Q C 2.367 178.353 176.000 -0.022 0.000 0.960 158 Q CA 0.995 56.813 55.803 0.025 0.000 0.847 158 Q CB -0.258 28.514 28.738 0.056 0.000 0.915 158 Q HN 0.664 nan 8.270 nan 0.000 0.448 159 A N 1.006 123.784 122.820 -0.070 0.000 1.968 159 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 159 A C 1.509 178.972 177.584 -0.202 0.000 1.169 159 A CA 0.977 52.949 52.037 -0.108 0.000 0.638 159 A CB 0.145 19.091 19.000 -0.091 0.000 0.812 159 A HN 0.055 nan 8.150 nan 0.000 0.446 160 R N -0.234 120.056 120.500 -0.350 0.000 2.653 160 R HA 0.276 4.616 4.340 -0.001 0.000 0.269 160 R C -3.196 173.077 176.300 -0.046 0.000 1.603 160 R CA -2.645 53.246 56.100 -0.349 0.000 1.671 160 R CB 0.397 30.177 30.300 -0.867 0.000 1.300 160 R HN 0.106 nan 8.270 nan 0.000 0.668 161 P HA 0.125 nan 4.420 nan 0.000 0.268 161 P C -2.175 175.321 177.300 0.326 0.000 1.204 161 P CA -0.957 62.244 63.100 0.168 0.000 0.768 161 P CB 0.749 32.513 31.700 0.107 0.000 0.842 162 P HA 0.108 nan 4.420 nan 0.000 0.258 162 P C 0.703 178.129 177.300 0.209 0.000 1.416 162 P CA 0.346 63.511 63.100 0.107 0.000 0.927 162 P CB -0.152 31.527 31.700 -0.035 0.000 1.444 163 G N 1.382 110.393 108.800 0.352 0.000 2.584 163 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.229 163 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.229 163 G C -0.448 174.821 174.900 0.615 0.000 1.320 163 G CA -0.566 44.814 45.100 0.466 0.000 0.891 163 G HN 0.208 nan 8.290 nan 0.000 0.573 164 I N 1.517 122.411 120.570 0.540 0.000 2.668 164 I HA 0.217 4.386 4.170 -0.001 0.000 0.285 164 I C 1.284 177.492 176.117 0.153 0.000 1.168 164 I CA 0.629 62.076 61.300 0.245 0.000 1.424 164 I CB 0.286 38.406 38.000 0.199 0.000 1.377 164 I HN 0.656 nan 8.210 nan 0.000 0.560 165 Y N 3.553 123.883 120.300 0.051 0.000 2.527 165 Y HA 0.434 4.984 4.550 0.000 0.000 0.247 165 Y C 0.095 175.963 175.900 -0.054 0.000 1.138 165 Y CA -0.996 57.087 58.100 -0.029 0.000 1.228 165 Y CB -0.344 38.041 38.460 -0.124 0.000 1.252 165 Y HN 0.232 nan 8.280 nan 0.000 0.531 166 K N 1.491 121.757 120.400 -0.224 0.000 2.262 166 K HA 0.330 4.650 4.320 -0.001 0.000 0.282 166 K C 1.158 177.773 176.600 0.025 0.000 1.066 166 K CA 0.084 56.283 56.287 -0.146 0.000 0.901 166 K CB 1.479 33.712 32.500 -0.446 0.000 1.089 166 K HN 0.445 nan 8.250 nan 0.000 0.476 167 G N 3.112 111.950 108.800 0.063 0.000 2.442 167 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 167 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 167 G C 1.036 176.009 174.900 0.123 0.000 1.141 167 G CA 0.961 46.109 45.100 0.081 0.000 0.763 167 G HN 0.780 nan 8.290 nan 0.000 0.554 168 D N -0.183 120.309 120.400 0.154 0.000 2.219 168 D HA -0.128 4.511 4.640 -0.001 0.000 0.205 168 D C 1.853 178.325 176.300 0.287 0.000 0.970 168 D CA 0.634 54.745 54.000 0.185 0.000 0.851 168 D CB -0.572 40.328 40.800 0.167 0.000 0.943 168 D HN 0.356 nan 8.370 nan 0.000 0.488 169 Y N 1.003 121.359 120.300 0.094 0.000 2.200 169 Y HA 0.070 4.620 4.550 0.000 0.000 0.290 169 Y C 2.606 178.661 175.900 0.259 0.000 1.137 169 Y CA 0.298 58.520 58.100 0.204 0.000 1.163 169 Y CB -0.667 37.899 38.460 0.176 0.000 0.988 169 Y HN -0.058 nan 8.280 nan 0.000 0.518 170 L N -0.299 121.126 121.223 0.335 0.000 2.046 170 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 170 L C 2.344 179.362 176.870 0.246 0.000 1.077 170 L CA 1.495 56.492 54.840 0.261 0.000 0.747 170 L CB -0.498 41.648 42.059 0.144 0.000 0.896 170 L HN 0.119 nan 8.230 nan 0.000 0.432 171 K N -0.229 120.272 120.400 0.168 0.000 2.097 171 K HA -0.229 4.090 4.320 -0.001 0.000 0.206 171 K C 2.074 178.780 176.600 0.177 0.000 1.049 171 K CA 1.448 57.815 56.287 0.134 0.000 0.933 171 K CB -0.044 32.507 32.500 0.085 0.000 0.717 171 K HN 0.118 nan 8.250 nan 0.000 0.442 172 E N 1.338 121.652 120.200 0.189 0.000 2.152 172 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 172 E C 1.775 178.451 176.600 0.126 0.000 0.983 172 E CA 0.832 57.325 56.400 0.156 0.000 0.818 172 E CB -0.110 29.688 29.700 0.163 0.000 0.758 172 E HN 0.187 nan 8.360 nan 0.000 0.467 173 L N -0.604 120.717 121.223 0.164 0.000 2.056 173 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 173 L C 1.992 178.903 176.870 0.068 0.000 1.078 173 L CA 0.884 55.737 54.840 0.021 0.000 0.749 173 L CB -0.352 41.712 42.059 0.008 0.000 0.901 173 L HN 0.167 nan 8.230 nan 0.000 0.433 174 F N -0.265 119.700 119.950 0.025 0.000 2.186 174 F HA -0.133 4.395 4.527 0.001 0.000 0.299 174 F C 2.772 178.567 175.800 -0.010 0.000 1.090 174 F CA 1.139 59.159 58.000 0.033 0.000 1.307 174 F CB -0.394 38.632 39.000 0.043 0.000 1.019 174 F HN -0.067 nan 8.300 nan 0.000 0.489 175 R N 0.334 120.909 120.500 0.125 0.000 2.081 175 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 175 R C 2.350 178.593 176.300 -0.095 0.000 1.131 175 R CA 1.430 57.544 56.100 0.024 0.000 0.960 175 R CB -0.078 30.230 30.300 0.014 0.000 0.856 175 R HN 0.187 nan 8.270 nan 0.000 0.436 176 R N -1.297 119.055 120.500 -0.246 0.000 2.073 176 R HA -0.115 4.224 4.340 -0.001 0.000 0.229 176 R C 1.185 177.158 176.300 -0.545 0.000 1.120 176 R CA 1.472 57.250 56.100 -0.536 0.000 0.967 176 R CB 0.016 29.724 30.300 -0.986 0.000 0.862 176 R HN 0.323 nan 8.270 nan 0.000 0.436 177 Y N -1.655 118.581 120.300 -0.106 0.000 2.453 177 Y HA 0.395 4.943 4.550 -0.003 0.000 0.247 177 Y C 1.074 176.871 175.900 -0.172 0.000 1.124 177 Y CA -0.078 57.934 58.100 -0.148 0.000 1.243 177 Y CB 1.134 39.470 38.460 -0.207 0.000 1.213 177 Y HN 0.074 nan 8.280 nan 0.000 0.523 178 G N -1.089 107.681 108.800 -0.051 0.000 3.198 178 G HA2 0.195 4.155 3.960 -0.001 0.000 0.166 178 G HA3 0.195 4.155 3.960 -0.001 0.000 0.166 178 G C -1.605 173.336 174.900 0.068 0.000 1.134 178 G CA -0.311 44.763 45.100 -0.043 0.000 0.941 178 G HN -0.105 nan 8.290 nan 0.000 0.639 179 D N 0.238 120.747 120.400 0.180 0.000 2.381 179 D HA 0.327 4.966 4.640 -0.001 0.000 0.235 179 D C 1.231 177.687 176.300 0.260 0.000 1.068 179 D CA -0.692 53.416 54.000 0.179 0.000 0.832 179 D CB 1.700 42.588 40.800 0.146 0.000 1.101 179 D HN 0.235 nan 8.370 nan 0.000 0.515 180 I N 3.234 123.908 120.570 0.173 0.000 2.335 180 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 180 I C 1.488 177.648 176.117 0.072 0.000 1.129 180 I CA 1.300 62.688 61.300 0.146 0.000 1.402 180 I CB 0.302 38.353 38.000 0.087 0.000 1.069 180 I HN 0.486 nan 8.210 nan 0.000 0.424 181 E N 0.250 120.486 120.200 0.060 0.000 2.333 181 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 181 E C 1.316 177.914 176.600 -0.003 0.000 1.007 181 E CA 0.836 57.250 56.400 0.023 0.000 0.845 181 E CB -0.007 29.711 29.700 0.030 0.000 0.766 181 E HN 0.642 nan 8.360 nan 0.000 0.507 182 E N 0.287 120.499 120.200 0.019 0.000 2.474 182 E HA 0.160 4.509 4.350 -0.001 0.000 0.195 182 E C 0.001 176.373 176.600 -0.381 0.000 1.039 182 E CA -0.400 55.979 56.400 -0.035 0.000 0.881 182 E CB 0.660 30.448 29.700 0.147 0.000 0.970 182 E HN 0.075 nan 8.360 nan 0.000 0.486 183 A N 3.572 126.055 122.820 -0.561 0.000 2.511 183 A HA 0.152 4.471 4.320 -0.001 0.000 0.242 183 A C -1.990 175.264 177.584 -0.551 0.000 1.069 183 A CA -0.952 50.461 52.037 -1.040 0.000 0.763 183 A CB -0.179 18.534 19.000 -0.479 0.000 1.001 183 A HN -0.025 nan 8.150 nan 0.000 0.498 184 P HA 0.323 nan 4.420 nan 0.000 0.277 184 P C -2.649 174.579 177.300 -0.121 0.000 1.240 184 P CA -1.288 61.685 63.100 -0.212 0.000 0.798 184 P CB 0.211 31.836 31.700 -0.125 0.000 0.979 185 P HA 0.230 nan 4.420 nan 0.000 0.272 185 P C -2.397 174.905 177.300 0.003 0.000 1.240 185 P CA -1.453 61.632 63.100 -0.026 0.000 0.791 185 P CB -1.134 30.554 31.700 -0.019 0.000 0.978 186 P HA 0.178 nan 4.420 nan 0.000 0.269 186 P C -2.171 175.154 177.300 0.041 0.000 1.209 186 P CA -1.050 62.082 63.100 0.055 0.000 0.776 186 P CB -1.135 30.605 31.700 0.068 0.000 0.876 187 P HA 0.076 nan 4.420 nan 0.000 0.274 187 P C -0.441 176.851 177.300 -0.014 0.000 1.237 187 P CA -0.148 62.966 63.100 0.023 0.000 0.793 187 P CB 0.471 32.193 31.700 0.037 0.000 0.977 188 V N 2.521 122.416 119.914 -0.032 0.000 2.637 188 V HA 0.044 4.164 4.120 -0.001 0.000 0.296 188 V C 0.963 176.990 176.094 -0.111 0.000 1.046 188 V CA -0.152 62.114 62.300 -0.057 0.000 1.066 188 V CB 0.054 31.850 31.823 -0.045 0.000 0.968 188 V HN 0.335 nan 8.190 nan 0.000 0.483 189 L N 7.024 128.152 121.223 -0.157 0.000 2.375 189 L HA 0.417 4.756 4.340 -0.001 0.000 0.271 189 L C -1.674 175.011 176.870 -0.308 0.000 1.107 189 L CA -1.585 53.070 54.840 -0.308 0.000 0.806 189 L CB 0.877 42.703 42.059 -0.388 0.000 1.146 189 L HN 0.512 nan 8.230 nan 0.000 0.447 190 P HA 0.080 nan 4.420 nan 0.000 0.272 190 P C -0.394 176.633 177.300 -0.455 0.000 1.223 190 P CA -0.414 62.438 63.100 -0.413 0.000 0.784 190 P CB 0.861 32.262 31.700 -0.498 0.000 0.923 191 D N 0.562 120.836 120.400 -0.210 0.000 2.221 191 D HA -0.137 4.503 4.640 -0.001 0.000 0.204 191 D C 1.855 178.103 176.300 -0.087 0.000 0.982 191 D CA 1.110 55.053 54.000 -0.095 0.000 0.857 191 D CB -0.388 40.410 40.800 -0.003 0.000 0.934 191 D HN 0.644 nan 8.370 nan 0.000 0.475 192 W N 0.715 121.947 121.300 -0.114 0.000 2.392 192 W HA -0.150 4.509 4.660 -0.001 0.000 0.279 192 W C 1.481 177.861 176.519 -0.231 0.000 1.225 192 W CA 0.084 57.347 57.345 -0.138 0.000 1.233 192 W CB -1.387 27.994 29.460 -0.131 0.000 1.122 192 W HN -0.043 nan 8.180 nan 0.000 0.561 193 C N 0.800 119.628 119.300 -0.787 0.000 2.403 193 C HA -0.195 4.265 4.460 -0.001 0.000 0.277 193 C C 1.996 176.458 174.990 -0.880 0.000 1.248 193 C CA 0.972 59.339 59.018 -1.086 0.000 1.762 193 C CB -1.799 24.885 27.740 -1.760 0.000 2.014 193 C HN 0.321 nan 8.230 nan 0.000 0.486 194 F N 0.179 120.044 119.950 -0.142 0.000 2.708 194 F HA 0.180 4.707 4.527 -0.001 0.000 0.300 194 F C 1.669 177.461 175.800 -0.014 0.000 1.118 194 F CA -0.138 57.816 58.000 -0.076 0.000 1.307 194 F CB -0.517 38.419 39.000 -0.106 0.000 0.986 194 F HN 0.241 nan 8.300 nan 0.000 0.522 195 E N 0.786 121.056 120.200 0.117 0.000 2.204 195 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 195 E C 1.171 177.833 176.600 0.103 0.000 0.990 195 E CA 1.372 57.838 56.400 0.110 0.000 0.821 195 E CB -0.085 29.678 29.700 0.105 0.000 0.750 195 E HN 0.494 nan 8.360 nan 0.000 0.477 196 D N 0.352 120.818 120.400 0.111 0.000 2.368 196 D HA -0.087 4.553 4.640 -0.001 0.000 0.218 196 D C 1.273 177.637 176.300 0.106 0.000 1.112 196 D CA 0.136 54.198 54.000 0.104 0.000 0.834 196 D CB -0.175 40.692 40.800 0.112 0.000 0.953 196 D HN 0.366 nan 8.370 nan 0.000 0.505 197 E N 0.357 120.631 120.200 0.123 0.000 2.110 197 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 197 E C 0.141 176.784 176.600 0.072 0.000 0.988 197 E CA 0.706 57.173 56.400 0.111 0.000 0.804 197 E CB -0.112 29.660 29.700 0.119 0.000 0.745 197 E HN 0.156 nan 8.360 nan 0.000 0.458 198 D N 0.000 120.436 120.400 0.059 0.000 6.856 198 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 198 D CA 0.000 54.026 54.000 0.044 0.000 0.868 198 D CB 0.000 40.819 40.800 0.031 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683