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 1i5s_1_A DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNK GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKAR DATA SEQUENCE TVAATNMNET SSRSHAVFNI IFTQKRHDAE TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RAXXXXXKGT RLKEGANINK SLTTLGKVIS ALAEMDXXXX XXXXXXXXXX DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.569 177.584 -0.025 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 19.008 19.000 0.013 0.000 0.831 5 S N 0.288 115.973 115.700 -0.026 0.000 2.489 5 S HA 0.268 4.739 4.470 0.001 0.000 0.228 5 S C 0.378 174.977 174.600 -0.001 0.000 0.995 5 S CA 1.106 59.284 58.200 -0.037 0.000 0.934 5 S CB -0.064 63.121 63.200 -0.025 0.000 0.771 5 S HN 1.422 nan 8.310 nan 0.000 0.522 6 V N 1.551 121.475 119.914 0.017 0.000 2.532 6 V HA 0.466 4.587 4.120 0.001 0.000 0.294 6 V C -0.736 175.393 176.094 0.058 0.000 1.036 6 V CA -0.723 61.602 62.300 0.042 0.000 0.876 6 V CB 1.888 33.729 31.823 0.029 0.000 1.012 6 V HN 0.214 nan 8.190 nan 0.000 0.432 7 K N 3.166 123.619 120.400 0.088 0.000 2.259 7 K HA 0.860 5.181 4.320 0.001 0.000 0.252 7 K C -1.408 175.277 176.600 0.141 0.000 0.936 7 K CA -0.680 55.680 56.287 0.122 0.000 0.810 7 K CB 2.562 35.157 32.500 0.159 0.000 1.143 7 K HN 0.429 nan 8.250 nan 0.000 0.427 8 V N 1.802 121.811 119.914 0.157 0.000 2.588 8 V HA 0.675 4.796 4.120 0.001 0.000 0.304 8 V C -0.861 175.313 176.094 0.132 0.000 1.042 8 V CA -0.833 61.546 62.300 0.132 0.000 0.877 8 V CB 1.595 33.504 31.823 0.144 0.000 0.996 8 V HN 0.920 nan 8.190 nan 0.000 0.425 9 A N 3.906 126.756 122.820 0.050 0.000 2.435 9 A HA 0.982 5.303 4.320 0.001 0.000 0.304 9 A C -0.769 176.723 177.584 -0.153 0.000 1.064 9 A CA -0.608 51.440 52.037 0.017 0.000 0.727 9 A CB 2.187 21.309 19.000 0.203 0.000 1.284 9 A HN 1.513 nan 8.150 nan 0.000 0.415 10 V N -0.778 118.996 119.914 -0.233 0.000 2.815 10 V HA 0.931 5.051 4.120 0.001 0.000 0.314 10 V C -0.355 175.765 176.094 0.044 0.000 1.064 10 V CA -0.931 61.243 62.300 -0.208 0.000 0.952 10 V CB 1.772 33.339 31.823 -0.427 0.000 1.020 10 V HN 1.073 nan 8.190 nan 0.000 0.439 11 R N 1.956 122.500 120.500 0.073 0.000 2.515 11 R HA 0.706 5.046 4.340 0.001 0.000 0.291 11 R C -2.107 174.220 176.300 0.045 0.000 1.046 11 R CA -0.474 55.705 56.100 0.131 0.000 0.914 11 R CB 2.322 32.711 30.300 0.148 0.000 1.191 11 R HN 0.859 nan 8.270 nan 0.000 0.435 12 V N 5.515 125.444 119.914 0.026 0.000 2.472 12 V HA 0.540 4.661 4.120 0.001 0.000 0.290 12 V C -0.135 175.869 176.094 -0.151 0.000 1.037 12 V CA -0.498 61.770 62.300 -0.054 0.000 0.908 12 V CB 1.322 33.117 31.823 -0.046 0.000 0.985 12 V HN 0.874 nan 8.190 nan 0.000 0.454 13 R N 5.953 126.372 120.500 -0.133 0.000 2.705 13 R HA 0.742 5.082 4.340 0.001 0.000 0.246 13 R C -2.717 173.491 176.300 -0.153 0.000 1.142 13 R CA -1.994 54.010 56.100 -0.160 0.000 1.114 13 R CB 0.529 30.744 30.300 -0.142 0.000 1.256 13 R HN 0.409 nan 8.270 nan 0.000 0.536 14 P HA 0.108 nan 4.420 nan 0.000 0.276 14 P C -0.824 176.379 177.300 -0.162 0.000 1.261 14 P CA -0.428 62.472 63.100 -0.333 0.000 0.800 14 P CB 0.257 31.790 31.700 -0.277 0.000 1.066 15 F N 0.762 120.686 119.950 -0.044 0.000 2.595 15 F HA 0.083 4.610 4.527 0.000 0.000 0.359 15 F C 1.553 177.335 175.800 -0.029 0.000 1.147 15 F CA 0.774 58.785 58.000 0.019 0.000 1.341 15 F CB -0.288 38.732 39.000 0.032 0.000 1.104 15 F HN 0.348 nan 8.300 nan 0.000 0.603 16 N N -0.728 118.095 118.700 0.205 0.000 2.671 16 N HA 0.219 4.959 4.740 0.001 0.000 0.303 16 N C 0.637 176.191 175.510 0.072 0.000 1.277 16 N CA -0.309 52.792 53.050 0.086 0.000 0.933 16 N CB 0.351 38.868 38.487 0.049 0.000 1.190 16 N HN 0.410 nan 8.380 nan 0.000 0.600 17 S N -0.830 114.889 115.700 0.033 0.000 2.368 17 S HA -0.158 4.312 4.470 0.001 0.000 0.225 17 S C 1.739 176.345 174.600 0.010 0.000 1.030 17 S CA 1.206 59.415 58.200 0.016 0.000 0.999 17 S CB -0.380 62.824 63.200 0.006 0.000 0.844 17 S HN 0.593 nan 8.310 nan 0.000 0.459 18 R N 0.515 121.026 120.500 0.018 0.000 2.091 18 R HA -0.117 4.223 4.340 0.001 0.000 0.238 18 R C 2.136 178.440 176.300 0.007 0.000 1.136 18 R CA 2.018 58.126 56.100 0.013 0.000 0.959 18 R CB -0.300 30.013 30.300 0.021 0.000 0.856 18 R HN 0.531 nan 8.270 nan 0.000 0.437 19 E N -0.162 120.055 120.200 0.028 0.000 2.150 19 E HA -0.181 4.170 4.350 0.001 0.000 0.193 19 E C 2.073 178.599 176.600 -0.124 0.000 0.985 19 E CA 1.527 57.928 56.400 0.001 0.000 0.814 19 E CB -0.030 29.757 29.700 0.145 0.000 0.752 19 E HN 0.400 nan 8.360 nan 0.000 0.466 20 M N 0.467 120.010 119.600 -0.094 0.000 2.099 20 M HA -0.139 4.341 4.480 0.001 0.000 0.262 20 M C 2.484 178.723 176.300 -0.102 0.000 1.067 20 M CA 1.586 56.805 55.300 -0.136 0.000 1.124 20 M CB -0.271 32.292 32.600 -0.063 0.000 1.353 20 M HN 0.091 nan 8.290 nan 0.000 0.410 21 S N -0.351 115.314 115.700 -0.058 0.000 2.507 21 S HA -0.089 4.382 4.470 0.001 0.000 0.235 21 S C 1.790 176.362 174.600 -0.046 0.000 0.988 21 S CA 0.893 59.067 58.200 -0.043 0.000 0.944 21 S CB -0.275 62.910 63.200 -0.025 0.000 0.762 21 S HN 0.306 nan 8.310 nan 0.000 0.526 22 R N 1.059 121.524 120.500 -0.060 0.000 2.334 22 R HA 0.198 4.539 4.340 0.001 0.000 0.212 22 R C -0.345 175.909 176.300 -0.077 0.000 0.897 22 R CA 0.286 56.355 56.100 -0.051 0.000 1.056 22 R CB -0.424 29.857 30.300 -0.031 0.000 1.046 22 R HN 0.242 nan 8.270 nan 0.000 0.513 23 D N 0.306 120.630 120.400 -0.125 0.000 2.723 23 D HA -0.161 4.480 4.640 0.001 0.000 0.236 23 D C -0.944 175.257 176.300 -0.166 0.000 1.138 23 D CA 1.026 54.935 54.000 -0.152 0.000 0.676 23 D CB -1.368 39.380 40.800 -0.087 0.000 1.069 23 D HN 0.179 nan 8.370 nan 0.000 0.430 24 S N 0.103 115.668 115.700 -0.225 0.000 2.568 24 S HA 0.183 4.654 4.470 0.001 0.000 0.282 24 S C 0.758 175.283 174.600 -0.126 0.000 1.338 24 S CA -0.108 58.011 58.200 -0.136 0.000 1.045 24 S CB 1.491 64.657 63.200 -0.057 0.000 0.873 24 S HN 0.109 nan 8.310 nan 0.000 0.516 25 K N 0.795 121.238 120.400 0.072 0.000 2.098 25 K HA 0.369 4.689 4.320 0.001 0.000 0.261 25 K C -0.307 176.503 176.600 0.351 0.000 0.987 25 K CA -0.612 55.783 56.287 0.181 0.000 0.916 25 K CB 0.942 33.513 32.500 0.119 0.000 1.039 25 K HN 0.691 nan 8.250 nan 0.000 0.455 26 C N 4.390 123.934 119.300 0.407 0.000 2.514 26 C HA 0.423 4.884 4.460 0.001 0.000 0.392 26 C C 1.349 176.429 174.990 0.150 0.000 1.294 26 C CA -0.567 58.590 59.018 0.232 0.000 1.957 26 C CB -1.533 26.250 27.740 0.071 0.000 2.541 26 C HN 0.861 nan 8.230 nan 0.000 0.569 27 I N 4.267 124.913 120.570 0.125 0.000 4.154 27 I HA 0.464 4.635 4.170 0.001 0.000 0.334 27 I C -0.314 175.885 176.117 0.136 0.000 1.371 27 I CA 0.110 61.491 61.300 0.135 0.000 1.110 27 I CB -0.183 37.919 38.000 0.171 0.000 1.085 27 I HN 0.321 nan 8.210 nan 0.000 0.398 28 I N 2.745 123.383 120.570 0.114 0.000 2.404 28 I HA 0.509 4.679 4.170 0.001 0.000 0.293 28 I C -0.547 175.692 176.117 0.203 0.000 0.992 28 I CA -0.127 61.267 61.300 0.157 0.000 1.149 28 I CB 1.763 39.850 38.000 0.147 0.000 1.315 28 I HN 0.273 nan 8.210 nan 0.000 0.446 29 Q N 6.264 126.137 119.800 0.121 0.000 2.421 29 Q HA 0.672 5.013 4.340 0.001 0.000 0.280 29 Q C -1.104 174.864 176.000 -0.053 0.000 1.085 29 Q CA -0.737 55.027 55.803 -0.064 0.000 0.807 29 Q CB 3.669 32.343 28.738 -0.106 0.000 1.405 29 Q HN 0.566 nan 8.270 nan 0.000 0.419 30 M N 0.638 120.096 119.600 -0.237 0.000 2.572 30 M HA 0.558 5.038 4.480 0.001 0.000 0.299 30 M C -0.778 175.432 176.300 -0.150 0.000 1.205 30 M CA -0.788 54.456 55.300 -0.095 0.000 0.876 30 M CB 2.729 35.362 32.600 0.055 0.000 1.728 30 M HN 0.552 nan 8.290 nan 0.000 0.458 31 S N 0.781 116.444 115.700 -0.060 0.000 2.626 31 S HA 0.664 5.135 4.470 0.001 0.000 0.275 31 S C -0.033 174.551 174.600 -0.028 0.000 1.175 31 S CA 0.438 58.600 58.200 -0.064 0.000 0.982 31 S CB 1.004 64.163 63.200 -0.068 0.000 1.093 31 S HN 1.209 nan 8.310 nan 0.000 0.472 32 G N 4.284 113.073 108.800 -0.019 0.000 2.629 32 G HA2 -0.288 3.673 3.960 0.001 0.000 0.313 32 G HA3 -0.288 3.673 3.960 0.001 0.000 0.313 32 G C 0.939 175.832 174.900 -0.011 0.000 1.217 32 G CA 0.665 45.756 45.100 -0.015 0.000 0.994 32 G HN 1.363 nan 8.290 nan 0.000 0.549 33 S N 0.811 116.493 115.700 -0.030 0.000 2.575 33 S HA 0.342 4.813 4.470 0.001 0.000 0.215 33 S C 0.771 175.389 174.600 0.030 0.000 0.966 33 S CA 1.083 59.267 58.200 -0.027 0.000 0.911 33 S CB 0.351 63.501 63.200 -0.082 0.000 0.780 33 S HN 0.779 nan 8.310 nan 0.000 0.514 34 T N 2.876 117.442 114.554 0.019 0.000 2.837 34 T HA 0.405 4.755 4.350 0.001 0.000 0.285 34 T C -0.170 174.593 174.700 0.105 0.000 0.984 34 T CA -0.059 62.064 62.100 0.039 0.000 1.049 34 T CB 1.431 70.292 68.868 -0.012 0.000 0.947 34 T HN -0.050 nan 8.240 nan 0.000 0.472 35 T N 3.069 117.738 114.554 0.193 0.000 2.812 35 T HA 0.604 4.954 4.350 0.001 0.000 0.282 35 T C 0.236 175.091 174.700 0.258 0.000 0.990 35 T CA -0.824 61.424 62.100 0.247 0.000 0.960 35 T CB 1.230 70.318 68.868 0.367 0.000 0.948 35 T HN 0.757 nan 8.240 nan 0.000 0.438 36 T N 0.995 115.662 114.554 0.188 0.000 2.918 36 T HA 0.809 5.160 4.350 0.001 0.000 0.286 36 T C -0.480 174.346 174.700 0.211 0.000 1.026 36 T CA -0.910 61.301 62.100 0.185 0.000 1.031 36 T CB 1.393 70.315 68.868 0.090 0.000 1.046 36 T HN 0.595 nan 8.240 nan 0.000 0.479 37 I N 2.224 122.942 120.570 0.248 0.000 2.533 37 I HA 0.604 4.775 4.170 0.001 0.000 0.290 37 I C -1.301 174.974 176.117 0.263 0.000 1.056 37 I CA -1.198 60.258 61.300 0.261 0.000 1.057 37 I CB 1.777 39.954 38.000 0.296 0.000 1.240 37 I HN 0.574 nan 8.210 nan 0.000 0.423 38 V N 6.545 126.589 119.914 0.216 0.000 2.539 38 V HA 0.308 4.429 4.120 0.001 0.000 0.292 38 V C 0.204 176.343 176.094 0.074 0.000 1.045 38 V CA -0.701 61.680 62.300 0.135 0.000 0.945 38 V CB 1.499 33.370 31.823 0.079 0.000 0.993 38 V HN 0.706 nan 8.190 nan 0.000 0.464 39 N N 6.675 125.300 118.700 -0.125 0.000 2.415 39 N HA 0.218 4.959 4.740 0.001 0.000 0.246 39 N C -1.238 174.072 175.510 -0.333 0.000 1.078 39 N CA -2.032 50.648 53.050 -0.617 0.000 0.942 39 N CB 1.702 39.865 38.487 -0.540 0.000 1.140 39 N HN 0.329 nan 8.380 nan 0.000 0.501 40 P HA -0.167 nan 4.420 nan 0.000 0.218 40 P C 0.469 177.704 177.300 -0.109 0.000 1.146 40 P CA 1.191 64.221 63.100 -0.116 0.000 0.813 40 P CB 0.464 32.130 31.700 -0.056 0.000 0.778 41 K N -0.629 119.673 120.400 -0.162 0.000 2.444 41 K HA 0.081 4.401 4.320 0.001 0.000 0.193 41 K C 0.873 177.422 176.600 -0.085 0.000 1.024 41 K CA 0.462 56.688 56.287 -0.102 0.000 1.077 41 K CB 0.326 32.767 32.500 -0.099 0.000 0.833 41 K HN 0.399 nan 8.250 nan 0.000 0.517 42 Q N 0.198 119.937 119.800 -0.101 0.000 3.007 42 Q HA 0.116 4.457 4.340 0.001 0.000 0.321 42 Q C -2.035 173.936 176.000 -0.049 0.000 0.784 42 Q CA -1.027 54.737 55.803 -0.066 0.000 0.990 42 Q CB 1.312 30.009 28.738 -0.068 0.000 1.493 42 Q HN -0.054 nan 8.270 nan 0.000 0.382 43 P HA -0.201 nan 4.420 nan 0.000 0.219 43 P C 0.354 177.650 177.300 -0.008 0.000 1.146 43 P CA 1.173 64.263 63.100 -0.017 0.000 0.808 43 P CB 0.358 32.053 31.700 -0.008 0.000 0.779 44 K N -0.415 119.979 120.400 -0.010 0.000 2.487 44 K HA 0.060 4.381 4.320 0.001 0.000 0.192 44 K C 1.017 177.614 176.600 -0.005 0.000 1.027 44 K CA 0.213 56.496 56.287 -0.005 0.000 1.054 44 K CB -0.019 32.477 32.500 -0.006 0.000 0.824 44 K HN 0.374 nan 8.250 nan 0.000 0.510 45 E N 0.513 120.709 120.200 -0.006 0.000 2.351 45 E HA 0.096 4.446 4.350 0.001 0.000 0.255 45 E C -0.383 176.218 176.600 0.002 0.000 1.188 45 E CA -0.223 56.175 56.400 -0.002 0.000 0.940 45 E CB 0.807 30.506 29.700 -0.001 0.000 1.094 45 E HN -0.077 nan 8.360 nan 0.000 0.474 46 T N 3.139 117.693 114.554 0.001 0.000 2.832 46 T HA 0.211 4.562 4.350 0.001 0.000 0.296 46 T C -2.201 172.507 174.700 0.012 0.000 0.968 46 T CA -1.268 60.832 62.100 0.001 0.000 1.107 46 T CB 0.611 69.473 68.868 -0.010 0.000 0.916 46 T HN 0.223 nan 8.240 nan 0.000 0.517 47 P HA 0.199 nan 4.420 nan 0.000 0.272 47 P C -0.281 177.042 177.300 0.038 0.000 1.223 47 P CA -0.543 62.590 63.100 0.056 0.000 0.784 47 P CB 0.485 32.227 31.700 0.070 0.000 0.923 48 K N 0.899 121.345 120.400 0.076 0.000 2.401 48 K HA 0.296 4.616 4.320 0.001 0.000 0.278 48 K C 0.428 176.990 176.600 -0.064 0.000 1.018 48 K CA 0.023 56.300 56.287 -0.017 0.000 0.981 48 K CB 0.394 32.935 32.500 0.068 0.000 0.933 48 K HN 0.332 nan 8.250 nan 0.000 0.477 49 S N 2.372 117.907 115.700 -0.274 0.000 2.593 49 S HA 0.703 5.173 4.470 0.001 0.000 0.297 49 S C -1.291 172.966 174.600 -0.570 0.000 1.112 49 S CA -0.729 57.330 58.200 -0.234 0.000 1.043 49 S CB 0.373 63.474 63.200 -0.166 0.000 1.054 49 S HN 0.390 nan 8.310 nan 0.000 0.516 50 F N 1.077 120.962 119.950 -0.107 0.000 2.591 50 F HA 0.501 5.029 4.527 0.001 0.000 0.309 50 F C 0.079 175.607 175.800 -0.452 0.000 1.098 50 F CA -0.598 57.225 58.000 -0.296 0.000 0.937 50 F CB 2.407 41.278 39.000 -0.215 0.000 1.250 50 F HN 0.415 nan 8.300 nan 0.000 0.447 51 S N 2.226 117.617 115.700 -0.515 0.000 2.500 51 S HA 0.839 5.309 4.470 0.001 0.000 0.301 51 S C -1.335 172.837 174.600 -0.712 0.000 1.092 51 S CA -0.528 57.410 58.200 -0.436 0.000 1.030 51 S CB 1.213 64.269 63.200 -0.239 0.000 1.031 51 S HN 0.385 nan 8.310 nan 0.000 0.483 52 F N 0.286 120.232 119.950 -0.007 0.000 2.706 52 F HA 0.428 4.955 4.527 0.001 0.000 0.328 52 F C 1.259 176.989 175.800 -0.117 0.000 1.123 52 F CA -1.047 56.935 58.000 -0.030 0.000 0.978 52 F CB 0.623 39.622 39.000 -0.001 0.000 1.404 52 F HN 0.394 nan 8.300 nan 0.000 0.497 53 D N -0.473 119.989 120.400 0.104 0.000 2.178 53 D HA -0.105 4.535 4.640 0.001 0.000 0.202 53 D C -0.684 175.257 176.300 -0.599 0.000 0.974 53 D CA 2.044 55.914 54.000 -0.217 0.000 0.841 53 D CB 0.087 40.842 40.800 -0.075 0.000 0.953 53 D HN 0.262 nan 8.370 nan 0.000 0.478 54 Y N -1.076 119.195 120.300 -0.047 0.000 2.482 54 Y HA 0.283 4.833 4.550 0.001 0.000 0.334 54 Y C -0.549 175.163 175.900 -0.313 0.000 1.091 54 Y CA -0.809 57.109 58.100 -0.304 0.000 1.027 54 Y CB 2.096 40.143 38.460 -0.689 0.000 1.306 54 Y HN -0.421 nan 8.280 nan 0.000 0.446 55 S N 2.517 118.138 115.700 -0.133 0.000 2.669 55 S HA 0.424 4.895 4.470 0.001 0.000 0.315 55 S C -1.521 173.056 174.600 -0.039 0.000 1.106 55 S CA -0.632 57.562 58.200 -0.010 0.000 1.107 55 S CB -0.102 63.184 63.200 0.142 0.000 0.990 55 S HN 0.399 nan 8.310 nan 0.000 0.471 56 Y N 2.310 122.703 120.300 0.156 0.000 2.383 56 Y HA 0.206 4.757 4.550 0.001 0.000 0.344 56 Y C 0.097 176.083 175.900 0.143 0.000 0.986 56 Y CA -0.981 57.187 58.100 0.113 0.000 1.175 56 Y CB 0.515 38.986 38.460 0.019 0.000 1.152 56 Y HN 0.684 nan 8.280 nan 0.000 0.511 57 W N 5.106 126.474 121.300 0.114 0.000 2.360 57 W HA 0.301 4.959 4.660 -0.003 0.000 0.344 57 W C -0.793 175.677 176.519 -0.081 0.000 1.025 57 W CA -0.301 57.071 57.345 0.044 0.000 1.480 57 W CB 0.941 30.440 29.460 0.065 0.000 1.350 57 W HN 0.439 nan 8.180 nan 0.000 0.382 58 S N 3.603 119.026 115.700 -0.462 0.000 2.661 58 S HA -0.062 4.409 4.470 0.001 0.000 0.245 58 S C 0.473 174.827 174.600 -0.409 0.000 1.117 58 S CA -0.285 57.510 58.200 -0.675 0.000 1.091 58 S CB -0.250 62.609 63.200 -0.568 0.000 0.887 58 S HN 0.626 nan 8.310 nan 0.000 0.491 59 H N 1.728 120.239 119.070 -0.931 0.000 2.539 59 H HA 0.097 4.655 4.556 0.003 0.000 0.267 59 H C 1.709 176.752 175.328 -0.475 0.000 0.982 59 H CA 1.548 57.080 56.048 -0.861 0.000 1.146 59 H CB 0.294 29.132 29.762 -1.541 0.000 1.382 59 H HN 0.466 nan 8.280 nan 0.000 0.577 60 T N -3.308 111.059 114.554 -0.312 0.000 3.556 60 T HA 0.355 4.706 4.350 0.001 0.000 0.204 60 T C 0.403 174.979 174.700 -0.206 0.000 0.896 60 T CA 0.337 62.321 62.100 -0.193 0.000 1.380 60 T CB 0.024 68.907 68.868 0.025 0.000 1.584 60 T HN 0.329 nan 8.240 nan 0.000 0.411 61 S N 0.363 115.840 115.700 -0.370 0.000 2.735 61 S HA 0.327 4.798 4.470 0.001 0.000 0.279 61 S C -2.965 170.982 174.600 -1.089 0.000 0.989 61 S CA -0.638 56.989 58.200 -0.955 0.000 0.883 61 S CB 0.709 63.655 63.200 -0.422 0.000 1.117 61 S HN 0.142 nan 8.310 nan 0.000 0.458 62 P HA -0.024 nan 4.420 nan 0.000 0.220 62 P C 0.931 178.123 177.300 -0.181 0.000 1.144 62 P CA 1.336 64.177 63.100 -0.431 0.000 0.800 62 P CB -0.007 31.547 31.700 -0.244 0.000 0.772 63 E N -0.832 119.256 120.200 -0.186 0.000 2.274 63 E HA -0.065 4.286 4.350 0.001 0.000 0.194 63 E C 0.740 177.323 176.600 -0.028 0.000 0.996 63 E CA 0.535 56.886 56.400 -0.082 0.000 0.840 63 E CB -0.727 28.927 29.700 -0.077 0.000 0.772 63 E HN 0.266 nan 8.360 nan 0.000 0.491 64 D N -0.362 120.024 120.400 -0.023 0.000 2.350 64 D HA 0.042 4.683 4.640 0.001 0.000 0.249 64 D C 1.248 177.622 176.300 0.123 0.000 1.119 64 D CA -0.042 54.003 54.000 0.075 0.000 0.886 64 D CB 0.862 41.746 40.800 0.140 0.000 1.195 64 D HN -0.009 nan 8.370 nan 0.000 0.437 65 I N 2.436 123.078 120.570 0.119 0.000 2.286 65 I HA -0.230 3.941 4.170 0.001 0.000 0.248 65 I C 0.413 176.632 176.117 0.169 0.000 1.115 65 I CA 0.897 62.269 61.300 0.120 0.000 1.392 65 I CB -0.111 37.944 38.000 0.092 0.000 1.065 65 I HN 0.260 nan 8.210 nan 0.000 0.418 66 N N 0.287 119.115 118.700 0.213 0.000 2.817 66 N HA 0.256 4.997 4.740 0.001 0.000 0.234 66 N C -1.157 174.599 175.510 0.410 0.000 1.066 66 N CA -0.224 52.986 53.050 0.266 0.000 0.926 66 N CB 0.585 39.207 38.487 0.225 0.000 1.176 66 N HN 0.142 nan 8.380 nan 0.000 0.506 67 Y N 1.217 121.631 120.300 0.190 0.000 2.433 67 Y HA 0.542 5.096 4.550 0.007 0.000 0.337 67 Y C -1.343 174.630 175.900 0.123 0.000 1.026 67 Y CA -1.157 57.030 58.100 0.144 0.000 1.037 67 Y CB 1.219 39.715 38.460 0.060 0.000 1.245 67 Y HN 0.367 nan 8.280 nan 0.000 0.443 68 A N 4.854 127.377 122.820 -0.494 0.000 2.343 68 A HA 0.502 4.823 4.320 0.001 0.000 0.305 68 A C 0.020 177.295 177.584 -0.514 0.000 1.308 68 A CA 0.078 51.932 52.037 -0.304 0.000 0.949 68 A CB -0.602 18.331 19.000 -0.112 0.000 1.148 68 A HN 0.832 nan 8.150 nan 0.000 0.545 69 S N 2.570 118.196 115.700 -0.123 0.000 2.645 69 S HA 0.204 4.674 4.470 0.001 0.000 0.266 69 S C 0.852 175.428 174.600 -0.041 0.000 1.258 69 S CA -0.557 57.687 58.200 0.074 0.000 0.990 69 S CB 0.627 63.930 63.200 0.173 0.000 0.967 69 S HN 0.650 nan 8.310 nan 0.000 0.556 70 Q N 0.422 120.236 119.800 0.024 0.000 2.124 70 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 70 Q C 1.888 177.863 176.000 -0.043 0.000 0.977 70 Q CA 1.613 57.386 55.803 -0.050 0.000 0.850 70 Q CB -0.558 28.133 28.738 -0.078 0.000 0.901 70 Q HN 0.790 nan 8.270 nan 0.000 0.429 71 K N 1.218 121.614 120.400 -0.007 0.000 2.057 71 K HA -0.148 4.172 4.320 0.001 0.000 0.206 71 K C 1.983 178.595 176.600 0.019 0.000 1.050 71 K CA 1.398 57.702 56.287 0.029 0.000 0.935 71 K CB -0.182 32.335 32.500 0.028 0.000 0.715 71 K HN 0.169 nan 8.250 nan 0.000 0.439 72 Q N -0.241 119.538 119.800 -0.035 0.000 2.050 72 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 72 Q C 1.885 177.774 176.000 -0.185 0.000 0.980 72 Q CA 1.826 57.588 55.803 -0.068 0.000 0.840 72 Q CB 0.029 28.735 28.738 -0.053 0.000 0.898 72 Q HN 0.180 nan 8.270 nan 0.000 0.424 73 V N 0.409 120.110 119.914 -0.356 0.000 2.332 73 V HA -0.277 3.844 4.120 0.001 0.000 0.248 73 V C 2.065 178.010 176.094 -0.248 0.000 1.055 73 V CA 2.097 64.075 62.300 -0.536 0.000 1.038 73 V CB -0.834 30.637 31.823 -0.586 0.000 0.651 73 V HN 0.503 nan 8.190 nan 0.000 0.450 74 Y N 1.341 121.517 120.300 -0.207 0.000 2.242 74 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 74 Y C 2.603 178.440 175.900 -0.105 0.000 1.137 74 Y CA 1.604 59.621 58.100 -0.139 0.000 1.181 74 Y CB -0.253 38.134 38.460 -0.122 0.000 0.989 74 Y HN 0.100 nan 8.280 nan 0.000 0.527 75 R N -0.021 120.297 120.500 -0.304 0.000 2.235 75 R HA -0.092 4.248 4.340 0.001 0.000 0.213 75 R C 1.319 177.464 176.300 -0.259 0.000 1.059 75 R CA 1.153 57.065 56.100 -0.312 0.000 0.997 75 R CB -0.061 30.186 30.300 -0.089 0.000 0.884 75 R HN 0.420 nan 8.270 nan 0.000 0.462 76 D N 0.091 120.342 120.400 -0.249 0.000 2.202 76 D HA 0.023 4.663 4.640 0.001 0.000 0.214 76 D C 1.884 178.039 176.300 -0.241 0.000 0.967 76 D CA 0.977 54.833 54.000 -0.240 0.000 0.871 76 D CB 0.202 40.717 40.800 -0.475 0.000 1.020 76 D HN 0.124 nan 8.370 nan 0.000 0.474 77 I N 0.593 121.001 120.570 -0.269 0.000 2.512 77 I HA 0.053 4.224 4.170 0.001 0.000 0.247 77 I C 2.497 178.510 176.117 -0.174 0.000 1.094 77 I CA 0.785 61.990 61.300 -0.158 0.000 1.427 77 I CB -0.343 37.605 38.000 -0.086 0.000 1.149 77 I HN -0.039 nan 8.210 nan 0.000 0.438 78 G N 0.312 108.937 108.800 -0.291 0.000 2.404 78 G HA2 -0.254 3.707 3.960 0.001 0.000 0.215 78 G HA3 -0.254 3.707 3.960 0.001 0.000 0.215 78 G C 1.512 176.140 174.900 -0.454 0.000 1.174 78 G CA 0.693 45.616 45.100 -0.296 0.000 0.780 78 G HN 0.367 nan 8.290 nan 0.000 0.537 79 E N 0.741 120.406 120.200 -0.892 0.000 2.058 79 E HA -0.219 4.131 4.350 0.001 0.000 0.194 79 E C 2.461 178.962 176.600 -0.165 0.000 0.997 79 E CA 1.570 57.666 56.400 -0.506 0.000 0.801 79 E CB -0.155 29.258 29.700 -0.478 0.000 0.746 79 E HN 0.772 nan 8.360 nan 0.000 0.450 80 E N -0.406 119.718 120.200 -0.128 0.000 2.204 80 E HA -0.204 4.147 4.350 0.001 0.000 0.194 80 E C 1.945 178.579 176.600 0.057 0.000 0.989 80 E CA 0.881 57.274 56.400 -0.011 0.000 0.824 80 E CB -0.070 29.632 29.700 0.005 0.000 0.756 80 E HN 0.202 nan 8.360 nan 0.000 0.477 81 M N 0.609 120.231 119.600 0.035 0.000 2.156 81 M HA -0.006 4.475 4.480 0.001 0.000 0.264 81 M C 2.285 178.685 176.300 0.166 0.000 1.067 81 M CA 0.832 56.193 55.300 0.102 0.000 1.131 81 M CB -0.867 31.772 32.600 0.065 0.000 1.368 81 M HN 0.292 nan 8.290 nan 0.000 0.416 82 L N 0.758 122.061 121.223 0.134 0.000 2.042 82 L HA -0.216 4.124 4.340 0.001 0.000 0.210 82 L C 2.432 179.484 176.870 0.302 0.000 1.076 82 L CA 2.000 56.955 54.840 0.191 0.000 0.749 82 L CB -1.030 41.137 42.059 0.179 0.000 0.893 82 L HN 0.328 nan 8.230 nan 0.000 0.432 83 Q N -1.115 118.815 119.800 0.216 0.000 2.124 83 Q HA -0.286 4.055 4.340 0.001 0.000 0.202 83 Q C 2.269 178.437 176.000 0.281 0.000 0.977 83 Q CA 2.079 58.013 55.803 0.218 0.000 0.850 83 Q CB -0.473 28.331 28.738 0.110 0.000 0.901 83 Q HN 0.744 nan 8.270 nan 0.000 0.429 84 H N -0.852 118.325 119.070 0.177 0.000 2.457 84 H HA 0.135 4.691 4.556 0.001 0.000 0.294 84 H C 1.491 176.945 175.328 0.209 0.000 1.064 84 H CA 1.458 57.624 56.048 0.198 0.000 1.330 84 H CB -0.011 29.857 29.762 0.176 0.000 1.395 84 H HN 0.351 nan 8.280 nan 0.000 0.541 85 A N -0.615 122.341 122.820 0.227 0.000 1.970 85 A HA -0.033 4.287 4.320 0.001 0.000 0.216 85 A C 1.907 179.567 177.584 0.127 0.000 1.170 85 A CA 0.798 52.924 52.037 0.147 0.000 0.645 85 A CB -0.799 18.290 19.000 0.148 0.000 0.816 85 A HN 0.436 nan 8.150 nan 0.000 0.447 86 F N 0.285 120.321 119.950 0.144 0.000 2.365 86 F HA -0.043 4.484 4.527 0.001 0.000 0.300 86 F C 2.087 177.887 175.800 0.000 0.000 1.090 86 F CA 1.454 59.552 58.000 0.162 0.000 1.408 86 F CB 0.012 39.097 39.000 0.142 0.000 1.060 86 F HN 0.278 nan 8.300 nan 0.000 0.534 87 E N -0.684 119.565 120.200 0.082 0.000 2.502 87 E HA 0.122 4.472 4.350 0.001 0.000 0.194 87 E C 1.613 177.957 176.600 -0.426 0.000 1.062 87 E CA 0.493 56.830 56.400 -0.104 0.000 0.867 87 E CB -0.147 29.520 29.700 -0.054 0.000 0.888 87 E HN 0.423 nan 8.360 nan 0.000 0.510 88 G N 0.057 108.620 108.800 -0.395 0.000 2.176 88 G HA2 -0.270 3.690 3.960 0.001 0.000 0.232 88 G HA3 -0.270 3.690 3.960 0.001 0.000 0.232 88 G C -0.245 174.301 174.900 -0.590 0.000 0.986 88 G CA -0.141 44.635 45.100 -0.540 0.000 0.643 88 G HN 0.276 nan 8.290 nan 0.000 0.522 89 Y N 0.564 120.747 120.300 -0.195 0.000 2.587 89 Y HA 0.612 5.163 4.550 0.001 0.000 0.337 89 Y C 0.614 176.538 175.900 0.042 0.000 1.065 89 Y CA -1.393 56.642 58.100 -0.109 0.000 1.126 89 Y CB 0.967 39.328 38.460 -0.165 0.000 1.279 89 Y HN 0.010 nan 8.280 nan 0.000 0.489 90 N N 1.222 120.096 118.700 0.291 0.000 2.525 90 N HA 0.405 5.145 4.740 0.001 0.000 0.271 90 N C -0.781 174.887 175.510 0.263 0.000 1.194 90 N CA -0.224 52.956 53.050 0.216 0.000 0.964 90 N CB 1.686 40.260 38.487 0.146 0.000 1.126 90 N HN 0.485 nan 8.380 nan 0.000 0.452 91 V N -2.416 117.609 119.914 0.185 0.000 3.078 91 V HA 0.752 4.873 4.120 0.001 0.000 0.311 91 V C -0.681 175.456 176.094 0.071 0.000 1.138 91 V CA -0.774 61.616 62.300 0.150 0.000 1.007 91 V CB 1.655 33.577 31.823 0.165 0.000 1.045 91 V HN 0.692 nan 8.190 nan 0.000 0.432 92 C N 2.709 122.037 119.300 0.047 0.000 2.783 92 C HA 0.769 5.229 4.460 0.001 0.000 0.312 92 C C -0.574 174.364 174.990 -0.086 0.000 1.182 92 C CA -0.382 58.587 59.018 -0.082 0.000 1.432 92 C CB 1.081 28.806 27.740 -0.024 0.000 1.933 92 C HN 0.885 nan 8.230 nan 0.000 0.473 93 I N 2.905 123.328 120.570 -0.245 0.000 2.468 93 I HA 0.437 4.607 4.170 0.001 0.000 0.285 93 I C -1.169 174.828 176.117 -0.201 0.000 1.039 93 I CA -0.085 61.162 61.300 -0.088 0.000 1.074 93 I CB 1.125 39.116 38.000 -0.015 0.000 1.228 93 I HN 0.438 nan 8.210 nan 0.000 0.436 94 F N 4.205 124.213 119.950 0.096 0.000 2.480 94 F HA 0.720 5.247 4.527 0.001 0.000 0.329 94 F C 0.500 176.370 175.800 0.117 0.000 1.091 94 F CA -0.747 57.321 58.000 0.112 0.000 0.972 94 F CB 1.889 40.968 39.000 0.133 0.000 1.150 94 F HN 0.396 nan 8.300 nan 0.000 0.467 95 A N 3.137 126.135 122.820 0.297 0.000 2.287 95 A HA 0.612 4.932 4.320 0.001 0.000 0.317 95 A C -1.905 175.818 177.584 0.231 0.000 1.220 95 A CA -0.524 51.640 52.037 0.213 0.000 0.835 95 A CB 0.239 19.318 19.000 0.131 0.000 1.180 95 A HN 0.725 nan 8.150 nan 0.000 0.500 96 Y N 1.911 122.255 120.300 0.074 0.000 2.446 96 Y HA 0.673 5.223 4.550 0.001 0.000 0.345 96 Y C 0.257 176.129 175.900 -0.047 0.000 0.984 96 Y CA 0.314 58.411 58.100 -0.005 0.000 1.058 96 Y CB 1.980 40.406 38.460 -0.056 0.000 1.220 96 Y HN 1.369 nan 8.280 nan 0.000 0.455 97 G N 4.125 112.499 108.800 -0.710 0.000 2.352 97 G HA2 0.083 4.044 3.960 0.001 0.000 0.302 97 G HA3 0.083 4.044 3.960 0.001 0.000 0.302 97 G C -1.886 172.809 174.900 -0.342 0.000 1.370 97 G CA -1.073 43.780 45.100 -0.412 0.000 0.918 97 G HN 0.823 nan 8.290 nan 0.000 0.610 98 Q N -0.134 119.547 119.800 -0.199 0.000 2.395 98 Q HA 0.373 4.714 4.340 0.001 0.000 0.271 98 Q C 0.319 176.264 176.000 -0.092 0.000 1.026 98 Q CA 0.368 56.091 55.803 -0.132 0.000 0.900 98 Q CB 0.287 28.981 28.738 -0.073 0.000 1.266 98 Q HN 0.523 nan 8.270 nan 0.000 0.430 99 T N 2.683 117.194 114.554 -0.071 0.000 2.908 99 T HA 0.254 4.604 4.350 0.001 0.000 0.301 99 T C 0.903 175.589 174.700 -0.024 0.000 1.019 99 T CA 1.000 63.074 62.100 -0.042 0.000 1.152 99 T CB 0.161 69.010 68.868 -0.031 0.000 0.966 99 T HN 0.937 nan 8.240 nan 0.000 0.540 100 G N 2.209 111.001 108.800 -0.014 0.000 2.176 100 G HA2 -0.248 3.713 3.960 0.001 0.000 0.253 100 G HA3 -0.248 3.713 3.960 0.001 0.000 0.253 100 G C 1.042 175.938 174.900 -0.007 0.000 0.979 100 G CA 0.256 45.353 45.100 -0.004 0.000 0.641 100 G HN 1.017 nan 8.290 nan 0.000 0.530 101 A N -0.324 122.487 122.820 -0.014 0.000 2.067 101 A HA 0.553 4.873 4.320 0.001 0.000 0.217 101 A C 2.369 179.948 177.584 -0.009 0.000 1.156 101 A CA 2.240 54.268 52.037 -0.015 0.000 0.683 101 A CB -0.219 18.766 19.000 -0.026 0.000 0.808 101 A HN 2.417 nan 8.150 nan 0.000 0.455 102 G N -1.178 107.628 108.800 0.011 0.000 2.174 102 G HA2 -0.124 3.836 3.960 0.001 0.000 0.140 102 G HA3 -0.124 3.836 3.960 0.001 0.000 0.140 102 G C 0.710 175.664 174.900 0.090 0.000 1.031 102 G CA 0.362 45.492 45.100 0.049 0.000 0.728 102 G HN 0.373 nan 8.290 nan 0.000 0.496 103 K N 0.618 121.053 120.400 0.059 0.000 2.001 103 K HA 0.014 4.334 4.320 0.001 0.000 0.208 103 K C 2.575 179.220 176.600 0.074 0.000 1.048 103 K CA 1.694 58.019 56.287 0.064 0.000 0.932 103 K CB -0.212 32.312 32.500 0.041 0.000 0.715 103 K HN 0.234 nan 8.250 nan 0.000 0.437 104 S N 0.387 116.132 115.700 0.075 0.000 2.383 104 S HA -0.160 4.310 4.470 0.001 0.000 0.227 104 S C 1.765 176.399 174.600 0.057 0.000 1.026 104 S CA 0.999 59.236 58.200 0.063 0.000 0.981 104 S CB -0.345 62.893 63.200 0.063 0.000 0.818 104 S HN 0.316 nan 8.310 nan 0.000 0.472 105 Y N 2.483 122.777 120.300 -0.010 0.000 2.224 105 Y HA -0.184 4.365 4.550 -0.002 0.000 0.289 105 Y C 2.532 178.415 175.900 -0.029 0.000 1.146 105 Y CA 1.725 59.814 58.100 -0.018 0.000 1.182 105 Y CB -0.695 37.757 38.460 -0.015 0.000 0.983 105 Y HN 0.164 nan 8.280 nan 0.000 0.524 106 T N 0.417 115.015 114.554 0.074 0.000 2.857 106 T HA -0.122 4.229 4.350 0.001 0.000 0.266 106 T C 1.778 176.430 174.700 -0.080 0.000 1.048 106 T CA 1.538 63.635 62.100 -0.005 0.000 1.139 106 T CB -0.091 68.810 68.868 0.055 0.000 0.874 106 T HN 0.235 nan 8.240 nan 0.000 0.455 107 M N -0.337 119.229 119.600 -0.057 0.000 2.216 107 M HA 0.294 4.775 4.480 0.001 0.000 0.264 107 M C 2.050 178.259 176.300 -0.152 0.000 1.080 107 M CA 1.320 56.572 55.300 -0.079 0.000 1.153 107 M CB -0.765 31.817 32.600 -0.030 0.000 1.356 107 M HN 0.237 nan 8.290 nan 0.000 0.432 108 M N -0.899 118.611 119.600 -0.149 0.000 2.730 108 M HA 0.353 4.834 4.480 0.001 0.000 0.258 108 M C 1.010 177.175 176.300 -0.226 0.000 1.279 108 M CA 0.983 56.173 55.300 -0.184 0.000 1.183 108 M CB 0.016 32.547 32.600 -0.116 0.000 1.291 108 M HN 0.415 nan 8.290 nan 0.000 0.518 109 G N 1.000 109.633 108.800 -0.278 0.000 2.562 109 G HA2 -0.261 3.700 3.960 0.001 0.000 0.250 109 G HA3 -0.261 3.700 3.960 0.001 0.000 0.250 109 G C -0.420 174.324 174.900 -0.259 0.000 1.269 109 G CA -0.086 44.720 45.100 -0.491 0.000 0.919 109 G HN 0.468 nan 8.290 nan 0.000 0.574 110 K N 0.304 120.561 120.400 -0.237 0.000 2.185 110 K HA 0.438 4.758 4.320 0.001 0.000 0.240 110 K C 1.505 178.058 176.600 -0.077 0.000 0.983 110 K CA 0.002 56.239 56.287 -0.083 0.000 0.873 110 K CB 1.485 33.991 32.500 0.011 0.000 1.118 110 K HN 0.677 nan 8.250 nan 0.000 0.441 111 Q N 0.167 119.940 119.800 -0.044 0.000 2.436 111 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 111 Q C 0.352 176.333 176.000 -0.032 0.000 0.965 111 Q CA 0.893 56.672 55.803 -0.040 0.000 0.910 111 Q CB -0.228 28.493 28.738 -0.029 0.000 0.980 111 Q HN 0.568 nan 8.270 nan 0.000 0.491 112 E N 2.035 122.220 120.200 -0.025 0.000 3.188 112 E HA 0.110 4.460 4.350 0.001 0.000 0.262 112 E C -0.431 176.155 176.600 -0.022 0.000 1.341 112 E CA -1.040 55.349 56.400 -0.018 0.000 1.140 112 E CB 0.360 30.055 29.700 -0.007 0.000 1.306 112 E HN -0.027 nan 8.360 nan 0.000 0.694 113 K N 0.938 121.328 120.400 -0.016 0.000 2.322 113 K HA 0.139 4.460 4.320 0.001 0.000 0.283 113 K C -0.627 175.962 176.600 -0.017 0.000 1.042 113 K CA -0.029 56.246 56.287 -0.019 0.000 0.958 113 K CB 0.952 33.443 32.500 -0.015 0.000 0.984 113 K HN 0.723 nan 8.250 nan 0.000 0.473 114 D N 1.301 121.686 120.400 -0.025 0.000 2.202 114 D HA -0.164 4.476 4.640 0.001 0.000 0.165 114 D C 0.237 176.527 176.300 -0.017 0.000 1.170 114 D CA 1.566 55.558 54.000 -0.014 0.000 1.110 114 D CB -0.559 40.242 40.800 0.001 0.000 1.160 114 D HN 0.785 nan 8.370 nan 0.000 0.496 115 Q N 0.009 119.787 119.800 -0.037 0.000 2.188 115 Q HA 0.158 4.498 4.340 0.001 0.000 0.212 115 Q C -0.294 175.570 176.000 -0.227 0.000 0.846 115 Q CA 0.006 55.764 55.803 -0.077 0.000 0.989 115 Q CB 0.605 29.347 28.738 0.006 0.000 1.114 115 Q HN 0.317 nan 8.270 nan 0.000 0.488 116 Q N 0.209 119.903 119.800 -0.177 0.000 2.314 116 Q HA 0.308 4.649 4.340 0.001 0.000 0.258 116 Q C 0.587 176.433 176.000 -0.258 0.000 0.954 116 Q CA 0.036 55.712 55.803 -0.210 0.000 0.890 116 Q CB 1.059 29.705 28.738 -0.153 0.000 1.210 116 Q HN 0.246 nan 8.270 nan 0.000 0.410 117 G N 1.426 110.053 108.800 -0.288 0.000 2.516 117 G HA2 0.111 4.072 3.960 0.001 0.000 0.276 117 G HA3 0.111 4.072 3.960 0.001 0.000 0.276 117 G C 0.717 175.489 174.900 -0.213 0.000 1.390 117 G CA -0.503 44.439 45.100 -0.264 0.000 1.050 117 G HN 0.735 nan 8.290 nan 0.000 0.519 118 I N -0.192 120.292 120.570 -0.143 0.000 2.226 118 I HA -0.164 4.007 4.170 0.001 0.000 0.245 118 I C 2.642 178.668 176.117 -0.153 0.000 1.100 118 I CA 0.991 62.252 61.300 -0.065 0.000 1.374 118 I CB -0.277 37.735 38.000 0.020 0.000 1.057 118 I HN 0.375 nan 8.210 nan 0.000 0.413 119 I N 1.312 121.753 120.570 -0.215 0.000 2.099 119 I HA -0.202 3.969 4.170 0.001 0.000 0.239 119 I C -0.210 175.727 176.117 -0.300 0.000 1.066 119 I CA 1.616 62.723 61.300 -0.323 0.000 1.324 119 I CB -2.072 35.591 38.000 -0.561 0.000 1.037 119 I HN 0.192 nan 8.210 nan 0.000 0.401 120 P HA -0.162 nan 4.420 nan 0.000 0.219 120 P C 1.467 178.655 177.300 -0.187 0.000 1.150 120 P CA 1.509 64.532 63.100 -0.129 0.000 0.814 120 P CB -0.090 31.552 31.700 -0.097 0.000 0.787 121 Q N -0.452 119.120 119.800 -0.380 0.000 2.119 121 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 121 Q C 2.412 177.947 176.000 -0.774 0.000 0.972 121 Q CA 0.914 56.310 55.803 -0.677 0.000 0.847 121 Q CB -0.548 27.566 28.738 -1.040 0.000 0.903 121 Q HN 0.242 nan 8.270 nan 0.000 0.433 122 L N -0.129 120.767 121.223 -0.544 0.000 2.056 122 L HA -0.187 4.153 4.340 0.001 0.000 0.207 122 L C 2.220 179.040 176.870 -0.084 0.000 1.078 122 L CA 1.061 55.811 54.840 -0.149 0.000 0.749 122 L CB -0.154 41.947 42.059 0.071 0.000 0.901 122 L HN 0.305 nan 8.230 nan 0.000 0.433 123 C N -0.099 119.174 119.300 -0.045 0.000 2.429 123 C HA -0.167 4.293 4.460 0.001 0.000 0.277 123 C C 2.634 177.716 174.990 0.153 0.000 1.262 123 C CA 1.165 60.260 59.018 0.128 0.000 1.733 123 C CB -0.808 27.105 27.740 0.288 0.000 2.010 123 C HN 0.637 nan 8.230 nan 0.000 0.483 124 E N 0.870 120.980 120.200 -0.150 0.000 2.077 124 E HA -0.266 4.085 4.350 0.001 0.000 0.193 124 E C 1.762 178.214 176.600 -0.247 0.000 0.989 124 E CA 1.527 57.580 56.400 -0.579 0.000 0.800 124 E CB -0.249 28.899 29.700 -0.921 0.000 0.746 124 E HN 0.495 nan 8.360 nan 0.000 0.452 125 D N 0.200 120.486 120.400 -0.190 0.000 2.117 125 D HA -0.171 4.470 4.640 0.001 0.000 0.197 125 D C 2.125 178.398 176.300 -0.045 0.000 0.987 125 D CA 0.760 54.709 54.000 -0.083 0.000 0.829 125 D CB -0.142 40.673 40.800 0.026 0.000 0.961 125 D HN 0.243 nan 8.370 nan 0.000 0.460 126 L N -0.244 120.940 121.223 -0.064 0.000 1.994 126 L HA -0.135 4.206 4.340 0.001 0.000 0.208 126 L C 2.243 178.989 176.870 -0.207 0.000 1.071 126 L CA 1.688 56.427 54.840 -0.168 0.000 0.745 126 L CB -1.023 40.788 42.059 -0.414 0.000 0.892 126 L HN -0.075 nan 8.230 nan 0.000 0.431 127 F N -0.621 119.284 119.950 -0.075 0.000 2.216 127 F HA -0.154 4.374 4.527 0.000 0.000 0.300 127 F C 2.936 178.710 175.800 -0.043 0.000 1.085 127 F CA 1.514 59.492 58.000 -0.038 0.000 1.326 127 F CB -0.920 38.099 39.000 0.032 0.000 1.027 127 F HN 0.253 nan 8.300 nan 0.000 0.497 128 S N 0.089 115.841 115.700 0.087 0.000 2.383 128 S HA -0.142 4.329 4.470 0.001 0.000 0.227 128 S C 2.239 176.835 174.600 -0.005 0.000 1.026 128 S CA 1.085 59.296 58.200 0.018 0.000 0.981 128 S CB -0.101 63.072 63.200 -0.044 0.000 0.818 128 S HN 0.336 nan 8.310 nan 0.000 0.472 129 R N 0.094 120.573 120.500 -0.036 0.000 2.090 129 R HA 0.145 4.486 4.340 0.001 0.000 0.228 129 R C 2.260 178.537 176.300 -0.038 0.000 1.110 129 R CA 1.351 57.401 56.100 -0.084 0.000 0.973 129 R CB -0.378 29.789 30.300 -0.222 0.000 0.869 129 R HN 0.453 nan 8.270 nan 0.000 0.440 130 I N 1.342 121.888 120.570 -0.039 0.000 2.133 130 I HA -0.277 3.893 4.170 0.001 0.000 0.238 130 I C 1.776 177.922 176.117 0.049 0.000 1.074 130 I CA 1.180 62.410 61.300 -0.115 0.000 1.342 130 I CB -0.360 37.529 38.000 -0.185 0.000 1.053 130 I HN 0.153 nan 8.210 nan 0.000 0.404 131 N N 0.470 119.227 118.700 0.095 0.000 2.272 131 N HA -0.209 4.532 4.740 0.001 0.000 0.185 131 N C 1.135 176.693 175.510 0.079 0.000 1.014 131 N CA 1.303 54.418 53.050 0.109 0.000 0.870 131 N CB -0.385 38.168 38.487 0.110 0.000 0.975 131 N HN 0.329 nan 8.380 nan 0.000 0.433 132 D N 0.052 120.483 120.400 0.052 0.000 2.336 132 D HA 0.034 4.674 4.640 0.001 0.000 0.228 132 D C -0.570 175.757 176.300 0.045 0.000 1.120 132 D CA 0.076 54.098 54.000 0.036 0.000 0.839 132 D CB -0.036 40.769 40.800 0.009 0.000 0.932 132 D HN -0.116 nan 8.370 nan 0.000 0.509 133 T N -0.051 114.553 114.554 0.084 0.000 2.728 133 T HA 0.172 4.523 4.350 0.001 0.000 0.296 133 T C -0.257 174.518 174.700 0.125 0.000 0.940 133 T CA -0.016 62.158 62.100 0.123 0.000 1.013 133 T CB 1.072 70.083 68.868 0.238 0.000 0.912 133 T HN -0.143 nan 8.240 nan 0.000 0.484 134 T N 5.868 120.477 114.554 0.091 0.000 2.781 134 T HA 0.484 4.835 4.350 0.001 0.000 0.305 134 T C -0.709 174.034 174.700 0.073 0.000 1.001 134 T CA -0.608 61.536 62.100 0.074 0.000 0.950 134 T CB -0.372 68.525 68.868 0.049 0.000 0.955 134 T HN 0.625 nan 8.240 nan 0.000 0.471 135 N N 3.577 122.323 118.700 0.077 0.000 5.094 135 N HA 0.021 4.761 4.740 0.001 0.000 0.159 135 N C -0.196 175.347 175.510 0.054 0.000 1.016 135 N CA -0.386 52.702 53.050 0.063 0.000 1.158 135 N CB 1.352 39.880 38.487 0.069 0.000 1.540 135 N HN 0.424 nan 8.380 nan 0.000 0.969 136 D N 1.242 121.670 120.400 0.045 0.000 2.269 136 D HA 0.045 4.685 4.640 0.001 0.000 0.208 136 D C 0.495 176.813 176.300 0.030 0.000 0.963 136 D CA 0.587 54.607 54.000 0.033 0.000 0.864 136 D CB 0.425 41.246 40.800 0.035 0.000 0.936 136 D HN 0.468 nan 8.370 nan 0.000 0.505 137 N N -0.152 118.585 118.700 0.062 0.000 2.515 137 N HA -0.033 4.707 4.740 0.001 0.000 0.185 137 N C 0.241 175.750 175.510 -0.001 0.000 1.109 137 N CA 0.422 53.529 53.050 0.095 0.000 0.903 137 N CB 0.296 38.841 38.487 0.098 0.000 0.969 137 N HN 0.240 nan 8.380 nan 0.000 0.450 138 M N 0.864 120.432 119.600 -0.053 0.000 2.078 138 M HA 0.251 4.731 4.480 0.001 0.000 0.320 138 M C -0.230 175.876 176.300 -0.323 0.000 0.969 138 M CA -0.390 54.785 55.300 -0.208 0.000 0.929 138 M CB 1.353 33.886 32.600 -0.113 0.000 1.504 138 M HN -0.125 nan 8.290 nan 0.000 0.419 139 S N 2.995 118.405 115.700 -0.484 0.000 2.638 139 S HA 0.918 5.388 4.470 0.001 0.000 0.302 139 S C -1.149 173.057 174.600 -0.656 0.000 1.096 139 S CA -0.615 57.369 58.200 -0.359 0.000 0.953 139 S CB 2.031 65.134 63.200 -0.162 0.000 1.107 139 S HN 0.557 nan 8.310 nan 0.000 0.503 140 Y N -0.137 120.169 120.300 0.009 0.000 2.638 140 Y HA 0.739 5.290 4.550 0.002 0.000 0.339 140 Y C 0.033 175.947 175.900 0.023 0.000 1.084 140 Y CA -0.825 57.270 58.100 -0.009 0.000 1.068 140 Y CB 2.275 40.797 38.460 0.103 0.000 1.294 140 Y HN 0.987 nan 8.280 nan 0.000 0.480 141 S N 0.129 115.941 115.700 0.188 0.000 2.548 141 S HA 0.840 5.311 4.470 0.001 0.000 0.276 141 S C -1.950 172.753 174.600 0.171 0.000 1.129 141 S CA -0.672 57.610 58.200 0.136 0.000 0.931 141 S CB 1.475 64.704 63.200 0.048 0.000 1.068 141 S HN 0.448 nan 8.310 nan 0.000 0.480 142 V N 2.761 122.766 119.914 0.151 0.000 2.483 142 V HA 0.564 4.684 4.120 0.001 0.000 0.297 142 V C -0.597 175.553 176.094 0.092 0.000 1.027 142 V CA -0.469 61.900 62.300 0.113 0.000 0.855 142 V CB 1.458 33.293 31.823 0.020 0.000 0.995 142 V HN 1.001 nan 8.190 nan 0.000 0.424 143 E N 2.638 122.865 120.200 0.045 0.000 2.238 143 E HA 0.753 5.104 4.350 0.001 0.000 0.267 143 E C -1.388 175.185 176.600 -0.046 0.000 0.887 143 E CA -0.657 55.749 56.400 0.009 0.000 0.769 143 E CB 3.150 32.847 29.700 -0.004 0.000 1.187 143 E HN 0.426 nan 8.360 nan 0.000 0.416 144 V N 1.341 121.207 119.914 -0.081 0.000 2.962 144 V HA 0.741 4.861 4.120 0.001 0.000 0.313 144 V C -1.352 174.617 176.094 -0.209 0.000 1.099 144 V CA -0.289 61.881 62.300 -0.216 0.000 0.971 144 V CB 2.184 33.853 31.823 -0.257 0.000 1.028 144 V HN 0.647 nan 8.190 nan 0.000 0.430 145 S N 4.460 119.974 115.700 -0.310 0.000 2.546 145 S HA 0.760 5.230 4.470 0.001 0.000 0.274 145 S C -2.181 172.314 174.600 -0.176 0.000 1.121 145 S CA -0.413 57.688 58.200 -0.165 0.000 0.887 145 S CB 1.723 64.865 63.200 -0.096 0.000 1.094 145 S HN 0.955 nan 8.310 nan 0.000 0.474 146 Y N 5.133 125.335 120.300 -0.164 0.000 2.361 146 Y HA 0.616 5.166 4.550 0.001 0.000 0.328 146 Y C -0.745 175.155 175.900 -0.000 0.000 1.044 146 Y CA -1.263 56.802 58.100 -0.058 0.000 1.085 146 Y CB 1.528 40.017 38.460 0.048 0.000 1.194 146 Y HN 0.960 nan 8.280 nan 0.000 0.438 147 M N 2.820 122.511 119.600 0.152 0.000 2.683 147 M HA 0.704 5.184 4.480 0.001 0.000 0.274 147 M C -1.934 174.367 176.300 0.002 0.000 1.272 147 M CA -0.848 54.456 55.300 0.007 0.000 0.833 147 M CB 3.277 35.901 32.600 0.040 0.000 1.708 147 M HN 0.484 nan 8.290 nan 0.000 0.463 148 E N 1.385 121.578 120.200 -0.010 0.000 2.222 148 E HA 0.608 4.958 4.350 0.001 0.000 0.267 148 E C -1.469 175.181 176.600 0.084 0.000 0.884 148 E CA -0.690 55.726 56.400 0.027 0.000 0.764 148 E CB 3.080 32.764 29.700 -0.027 0.000 1.169 148 E HN 0.604 nan 8.360 nan 0.000 0.413 149 I N 3.606 124.260 120.570 0.140 0.000 2.330 149 I HA 0.232 4.402 4.170 0.001 0.000 0.286 149 I C -1.152 175.059 176.117 0.157 0.000 1.025 149 I CA -0.678 60.720 61.300 0.164 0.000 1.197 149 I CB 0.497 38.645 38.000 0.247 0.000 1.358 149 I HN 0.454 nan 8.210 nan 0.000 0.467 150 Y N 5.577 125.875 120.300 -0.003 0.000 2.346 150 Y HA 0.271 4.822 4.550 0.001 0.000 0.332 150 Y C 0.521 176.418 175.900 -0.005 0.000 0.985 150 Y CA -0.985 57.093 58.100 -0.036 0.000 1.112 150 Y CB 1.316 39.750 38.460 -0.043 0.000 1.170 150 Y HN 0.665 nan 8.280 nan 0.000 0.447 151 C N 5.806 124.791 119.300 -0.524 0.000 4.028 151 C HA -0.244 4.216 4.460 0.001 0.000 0.300 151 C C 1.028 175.952 174.990 -0.110 0.000 1.399 151 C CA 1.555 60.351 59.018 -0.370 0.000 2.051 151 C CB -2.482 24.961 27.740 -0.496 0.000 1.318 151 C HN 1.081 nan 8.230 nan 0.000 0.696 152 E N -2.119 118.067 120.200 -0.022 0.000 3.286 152 E HA -0.253 4.097 4.350 0.001 0.000 0.292 152 E C 0.305 176.939 176.600 0.057 0.000 0.928 152 E CA 1.365 57.795 56.400 0.051 0.000 0.982 152 E CB -0.336 29.392 29.700 0.046 0.000 1.500 152 E HN 0.847 nan 8.360 nan 0.000 0.441 153 R N -0.685 119.847 120.500 0.055 0.000 2.771 153 R HA 0.588 4.929 4.340 0.001 0.000 0.274 153 R C -0.884 175.460 176.300 0.073 0.000 0.987 153 R CA -0.738 55.398 56.100 0.060 0.000 0.908 153 R CB 2.192 32.529 30.300 0.062 0.000 1.213 153 R HN -0.123 nan 8.270 nan 0.000 0.468 154 V N 1.951 121.890 119.914 0.041 0.000 2.472 154 V HA 0.490 4.611 4.120 0.001 0.000 0.290 154 V C -0.150 175.957 176.094 0.021 0.000 1.037 154 V CA -0.652 61.667 62.300 0.032 0.000 0.908 154 V CB 1.539 33.361 31.823 -0.000 0.000 0.985 154 V HN 0.577 nan 8.190 nan 0.000 0.454 155 R N 2.635 123.144 120.500 0.014 0.000 2.393 155 R HA 0.314 4.655 4.340 0.001 0.000 0.315 155 R C -1.049 175.232 176.300 -0.033 0.000 0.952 155 R CA -0.635 55.458 56.100 -0.013 0.000 0.842 155 R CB 1.190 31.473 30.300 -0.028 0.000 1.163 155 R HN 0.774 nan 8.270 nan 0.000 0.450 156 D N 5.304 125.686 120.400 -0.030 0.000 2.338 156 D HA 0.037 4.677 4.640 0.001 0.000 0.255 156 D C 0.984 177.250 176.300 -0.057 0.000 1.237 156 D CA -0.058 53.923 54.000 -0.030 0.000 0.883 156 D CB 0.958 41.750 40.800 -0.014 0.000 1.087 156 D HN 0.620 nan 8.370 nan 0.000 0.485 157 L N 3.462 124.625 121.223 -0.100 0.000 2.478 157 L HA 0.005 4.346 4.340 0.001 0.000 0.223 157 L C 1.812 178.649 176.870 -0.054 0.000 1.140 157 L CA 0.358 55.103 54.840 -0.157 0.000 0.842 157 L CB 0.055 41.848 42.059 -0.444 0.000 0.953 157 L HN 0.441 nan 8.230 nan 0.000 0.452 158 L N -0.798 120.427 121.223 0.003 0.000 2.607 158 L HA 0.131 4.472 4.340 0.001 0.000 0.228 158 L C 0.255 177.131 176.870 0.011 0.000 1.123 158 L CA 0.018 54.879 54.840 0.035 0.000 0.890 158 L CB -0.077 42.016 42.059 0.056 0.000 1.103 158 L HN 0.183 nan 8.230 nan 0.000 0.468 159 N N 0.053 118.750 118.700 -0.005 0.000 2.576 159 N HA 0.249 4.989 4.740 0.001 0.000 0.269 159 N C -2.011 173.490 175.510 -0.015 0.000 1.058 159 N CA -1.822 51.224 53.050 -0.007 0.000 0.860 159 N CB 1.701 40.185 38.487 -0.005 0.000 1.249 159 N HN -0.270 nan 8.380 nan 0.000 0.525 160 P HA -0.196 nan 4.420 nan 0.000 0.216 160 P C 0.095 177.383 177.300 -0.020 0.000 1.154 160 P CA 1.402 64.490 63.100 -0.020 0.000 0.865 160 P CB 0.173 31.864 31.700 -0.015 0.000 0.789 161 K N 0.129 120.520 120.400 -0.014 0.000 2.997 161 K HA 0.067 4.388 4.320 0.001 0.000 0.249 161 K C -0.279 176.315 176.600 -0.011 0.000 1.284 161 K CA -0.439 55.840 56.287 -0.012 0.000 1.245 161 K CB -1.277 31.217 32.500 -0.009 0.000 1.670 161 K HN -0.120 nan 8.250 nan 0.000 0.385 162 N N 2.286 120.977 118.700 -0.015 0.000 2.454 162 N HA -0.077 4.663 4.740 0.001 0.000 0.285 162 N C -0.696 174.809 175.510 -0.008 0.000 1.233 162 N CA 0.019 53.062 53.050 -0.012 0.000 1.036 162 N CB 0.291 38.768 38.487 -0.017 0.000 1.423 162 N HN 0.078 nan 8.380 nan 0.000 0.495 163 K N 2.879 123.277 120.400 -0.004 0.000 2.166 163 K HA 0.398 4.719 4.320 0.001 0.000 0.273 163 K C 0.331 176.932 176.600 0.001 0.000 1.095 163 K CA 0.662 56.948 56.287 -0.002 0.000 0.985 163 K CB -0.558 31.942 32.500 -0.000 0.000 1.172 163 K HN 0.764 nan 8.250 nan 0.000 0.401 164 G N 2.764 111.564 108.800 0.001 0.000 2.498 164 G HA2 -0.186 3.775 3.960 0.001 0.000 0.651 164 G HA3 -0.186 3.775 3.960 0.001 0.000 0.651 164 G C -1.138 173.767 174.900 0.007 0.000 1.284 164 G CA -1.030 44.073 45.100 0.006 0.000 0.950 164 G HN 0.594 nan 8.290 nan 0.000 0.511 165 N N 0.220 118.928 118.700 0.013 0.000 2.443 165 N HA 0.538 5.278 4.740 0.001 0.000 0.269 165 N C 0.288 175.803 175.510 0.009 0.000 0.985 165 N CA -0.740 52.321 53.050 0.017 0.000 0.921 165 N CB 1.304 39.810 38.487 0.033 0.000 1.195 165 N HN 0.546 nan 8.380 nan 0.000 0.492 166 L N 1.887 123.109 121.223 -0.000 0.000 2.417 166 L HA 0.392 4.733 4.340 0.001 0.000 0.268 166 L C 0.734 177.585 176.870 -0.032 0.000 1.158 166 L CA -0.357 54.473 54.840 -0.017 0.000 0.819 166 L CB 0.495 42.541 42.059 -0.020 0.000 1.112 166 L HN 0.366 nan 8.230 nan 0.000 0.458 167 R N 0.894 121.360 120.500 -0.058 0.000 2.598 167 R HA 0.547 4.888 4.340 0.001 0.000 0.279 167 R C -0.887 175.297 176.300 -0.194 0.000 0.984 167 R CA -0.879 55.175 56.100 -0.077 0.000 0.999 167 R CB 1.997 32.271 30.300 -0.044 0.000 1.114 167 R HN 0.320 nan 8.270 nan 0.000 0.493 168 V N 3.347 123.118 119.914 -0.238 0.000 2.546 168 V HA 0.326 4.447 4.120 0.001 0.000 0.284 168 V C 0.480 176.238 176.094 -0.558 0.000 1.050 168 V CA -0.093 61.899 62.300 -0.513 0.000 0.981 168 V CB 1.048 32.457 31.823 -0.690 0.000 0.990 168 V HN 0.667 nan 8.190 nan 0.000 0.474 169 R N 2.400 122.470 120.500 -0.718 0.000 2.867 169 R HA 0.615 4.956 4.340 0.001 0.000 0.268 169 R C -1.213 174.957 176.300 -0.217 0.000 1.014 169 R CA -1.020 54.841 56.100 -0.399 0.000 0.946 169 R CB 2.279 32.281 30.300 -0.497 0.000 1.208 169 R HN 0.676 nan 8.270 nan 0.000 0.477 170 E N 1.294 121.631 120.200 0.229 0.000 2.102 170 E HA 0.087 4.437 4.350 0.001 0.000 0.263 170 E C -1.063 175.752 176.600 0.358 0.000 0.894 170 E CA -0.442 56.181 56.400 0.372 0.000 0.746 170 E CB 0.449 30.454 29.700 0.507 0.000 1.129 170 E HN 0.392 nan 8.360 nan 0.000 0.416 171 H N 6.571 125.854 119.070 0.355 0.000 2.886 171 H HA 0.067 4.624 4.556 0.001 0.000 0.329 171 H C -1.532 173.886 175.328 0.150 0.000 1.044 171 H CA -1.310 54.881 56.048 0.238 0.000 1.456 171 H CB 1.398 31.210 29.762 0.084 0.000 1.464 171 H HN 0.515 nan 8.280 nan 0.000 0.573 172 P HA -0.125 nan 4.420 nan 0.000 0.224 172 P C 0.948 178.333 177.300 0.142 0.000 1.142 172 P CA 1.026 64.141 63.100 0.025 0.000 0.778 172 P CB 0.554 32.211 31.700 -0.071 0.000 0.764 173 L N -2.584 118.853 121.223 0.358 0.000 2.815 173 L HA 0.204 4.545 4.340 0.001 0.000 0.241 173 L C 2.078 179.057 176.870 0.183 0.000 1.047 173 L CA 0.165 55.163 54.840 0.262 0.000 0.939 173 L CB -0.047 42.150 42.059 0.230 0.000 1.490 173 L HN -0.253 nan 8.230 nan 0.000 0.510 174 L N 0.006 121.324 121.223 0.159 0.000 2.607 174 L HA 0.431 4.771 4.340 0.001 0.000 0.228 174 L C 0.831 177.713 176.870 0.019 0.000 1.123 174 L CA 0.301 55.100 54.840 -0.068 0.000 0.890 174 L CB -0.108 41.719 42.059 -0.387 0.000 1.103 174 L HN 0.324 nan 8.230 nan 0.000 0.468 175 G N 0.351 109.239 108.800 0.146 0.000 2.566 175 G HA2 -0.134 3.826 3.960 0.001 0.000 0.599 175 G HA3 -0.134 3.826 3.960 0.001 0.000 0.599 175 G C -3.055 171.978 174.900 0.222 0.000 1.292 175 G CA -1.067 44.125 45.100 0.154 0.000 0.922 175 G HN -0.082 nan 8.290 nan 0.000 0.514 176 P HA 0.595 nan 4.420 nan 0.000 0.277 176 P C -0.893 176.432 177.300 0.041 0.000 1.240 176 P CA 0.031 63.101 63.100 -0.050 0.000 0.798 176 P CB 0.605 32.019 31.700 -0.475 0.000 0.979 177 Y N -1.916 118.249 120.300 -0.224 0.000 2.641 177 Y HA 0.545 5.096 4.550 0.001 0.000 0.333 177 Y C -1.783 174.020 175.900 -0.162 0.000 1.174 177 Y CA -1.582 56.425 58.100 -0.155 0.000 1.057 177 Y CB 0.190 38.605 38.460 -0.074 0.000 1.322 177 Y HN 0.053 nan 8.280 nan 0.000 0.457 178 V N 2.623 122.460 119.914 -0.128 0.000 2.385 178 V HA 0.228 4.348 4.120 0.001 0.000 0.269 178 V C 0.160 176.226 176.094 -0.045 0.000 1.043 178 V CA -0.490 61.706 62.300 -0.174 0.000 0.906 178 V CB 0.894 32.668 31.823 -0.082 0.000 0.995 178 V HN 0.820 nan 8.190 nan 0.000 0.467 179 E N 4.312 124.425 120.200 -0.145 0.000 2.415 179 E HA -0.005 4.346 4.350 0.001 0.000 0.263 179 E C 0.335 176.965 176.600 0.051 0.000 0.995 179 E CA 0.182 56.603 56.400 0.034 0.000 0.915 179 E CB 0.200 29.887 29.700 -0.022 0.000 0.951 179 E HN 0.747 nan 8.360 nan 0.000 0.449 180 D N 1.768 122.222 120.400 0.089 0.000 2.911 180 D HA -0.244 4.397 4.640 0.001 0.000 0.227 180 D C -0.435 175.885 176.300 0.034 0.000 1.164 180 D CA 0.608 54.639 54.000 0.052 0.000 0.782 180 D CB -0.977 39.843 40.800 0.035 0.000 1.094 180 D HN 0.261 nan 8.370 nan 0.000 0.425 181 L N 0.991 122.238 121.223 0.040 0.000 2.349 181 L HA 0.264 4.604 4.340 0.001 0.000 0.275 181 L C 0.688 177.568 176.870 0.017 0.000 1.115 181 L CA -0.141 54.711 54.840 0.021 0.000 0.820 181 L CB 1.397 43.467 42.059 0.017 0.000 1.135 181 L HN 0.061 nan 8.230 nan 0.000 0.445 182 S N 4.397 120.102 115.700 0.008 0.000 2.523 182 S HA 0.367 4.837 4.470 0.001 0.000 0.275 182 S C -0.333 174.263 174.600 -0.006 0.000 1.281 182 S CA -0.617 57.585 58.200 0.003 0.000 1.050 182 S CB 0.599 63.801 63.200 0.003 0.000 0.937 182 S HN 0.699 nan 8.310 nan 0.000 0.492 183 K N 4.201 124.595 120.400 -0.010 0.000 2.483 183 K HA 0.499 4.820 4.320 0.001 0.000 0.256 183 K C -1.339 175.251 176.600 -0.016 0.000 0.961 183 K CA -0.609 55.664 56.287 -0.023 0.000 0.873 183 K CB 0.656 33.142 32.500 -0.023 0.000 1.107 183 K HN 0.780 nan 8.250 nan 0.000 0.432 184 L N 3.476 124.687 121.223 -0.019 0.000 2.307 184 L HA 0.585 4.926 4.340 0.001 0.000 0.284 184 L C 0.072 176.948 176.870 0.010 0.000 1.023 184 L CA -1.178 53.660 54.840 -0.004 0.000 0.810 184 L CB 1.813 43.872 42.059 0.000 0.000 1.231 184 L HN 0.699 nan 8.230 nan 0.000 0.423 185 A N 3.555 126.388 122.820 0.021 0.000 2.362 185 A HA 0.595 4.915 4.320 0.001 0.000 0.276 185 A C -0.177 177.446 177.584 0.065 0.000 1.153 185 A CA -0.412 51.653 52.037 0.046 0.000 0.813 185 A CB 0.549 19.572 19.000 0.039 0.000 1.081 185 A HN 0.570 nan 8.150 nan 0.000 0.507 186 V N 0.889 120.874 119.914 0.119 0.000 2.680 186 V HA 0.786 4.907 4.120 0.001 0.000 0.309 186 V C 0.414 176.644 176.094 0.227 0.000 1.052 186 V CA 0.184 62.564 62.300 0.134 0.000 0.908 186 V CB 1.258 33.173 31.823 0.153 0.000 1.001 186 V HN 1.052 nan 8.190 nan 0.000 0.431 187 T N -0.916 113.707 114.554 0.115 0.000 3.044 187 T HA 0.422 4.773 4.350 0.001 0.000 0.260 187 T C 0.553 175.254 174.700 0.001 0.000 1.019 187 T CA 0.456 62.654 62.100 0.164 0.000 0.921 187 T CB -0.323 68.601 68.868 0.094 0.000 1.053 187 T HN 1.486 nan 8.240 nan 0.000 0.533 188 S N -0.600 114.853 115.700 -0.411 0.000 2.596 188 S HA 0.502 4.973 4.470 0.001 0.000 0.270 188 S C 0.099 173.960 174.600 -1.232 0.000 1.155 188 S CA -0.875 56.872 58.200 -0.755 0.000 0.827 188 S CB 1.153 64.170 63.200 -0.305 0.000 1.130 188 S HN 0.022 nan 8.310 nan 0.000 0.467 189 Y N 2.272 121.914 120.300 -1.097 0.000 2.133 189 Y HA -0.025 4.526 4.550 0.001 0.000 0.287 189 Y C 1.920 177.620 175.900 -0.332 0.000 1.134 189 Y CA 2.306 60.014 58.100 -0.655 0.000 1.133 189 Y CB -0.768 37.528 38.460 -0.273 0.000 0.987 189 Y HN 0.746 nan 8.280 nan 0.000 0.502 190 N N 0.777 119.217 118.700 -0.434 0.000 2.258 190 N HA -0.181 4.559 4.740 0.001 0.000 0.187 190 N C 1.246 176.537 175.510 -0.364 0.000 1.012 190 N CA 1.698 54.503 53.050 -0.409 0.000 0.870 190 N CB -0.481 37.893 38.487 -0.188 0.000 0.977 190 N HN 0.493 nan 8.380 nan 0.000 0.434 191 D N 0.532 120.735 120.400 -0.327 0.000 2.123 191 D HA 0.018 4.659 4.640 0.001 0.000 0.200 191 D C 1.933 178.115 176.300 -0.196 0.000 0.976 191 D CA 0.261 54.127 54.000 -0.223 0.000 0.831 191 D CB -0.059 40.629 40.800 -0.187 0.000 0.974 191 D HN 0.217 nan 8.370 nan 0.000 0.469 192 I N 0.184 120.606 120.570 -0.246 0.000 2.546 192 I HA -0.232 3.939 4.170 0.001 0.000 0.255 192 I C 1.967 177.993 176.117 -0.152 0.000 1.163 192 I CA 0.838 62.092 61.300 -0.077 0.000 1.457 192 I CB 0.197 38.273 38.000 0.126 0.000 1.092 192 I HN -0.086 nan 8.210 nan 0.000 0.434 193 Q N 1.076 120.624 119.800 -0.419 0.000 2.119 193 Q HA -0.245 4.096 4.340 0.001 0.000 0.201 193 Q C 1.607 177.475 176.000 -0.220 0.000 0.972 193 Q CA 1.973 57.513 55.803 -0.439 0.000 0.847 193 Q CB -0.215 28.068 28.738 -0.759 0.000 0.903 193 Q HN 0.432 nan 8.270 nan 0.000 0.433 194 D N -0.389 119.899 120.400 -0.186 0.000 2.097 194 D HA -0.139 4.501 4.640 0.001 0.000 0.195 194 D C 1.808 178.087 176.300 -0.035 0.000 0.989 194 D CA 1.098 55.037 54.000 -0.100 0.000 0.827 194 D CB -0.163 40.583 40.800 -0.091 0.000 0.966 194 D HN 0.294 nan 8.370 nan 0.000 0.456 195 L N -0.141 121.077 121.223 -0.008 0.000 2.046 195 L HA -0.151 4.190 4.340 0.001 0.000 0.208 195 L C 2.581 179.540 176.870 0.149 0.000 1.077 195 L CA 0.793 55.677 54.840 0.073 0.000 0.747 195 L CB -0.320 41.792 42.059 0.088 0.000 0.896 195 L HN 0.086 nan 8.230 nan 0.000 0.432 196 M N -0.398 119.265 119.600 0.104 0.000 2.065 196 M HA -0.248 4.233 4.480 0.001 0.000 0.259 196 M C 1.962 178.326 176.300 0.107 0.000 1.071 196 M CA 1.812 57.163 55.300 0.085 0.000 1.109 196 M CB -0.633 31.896 32.600 -0.119 0.000 1.313 196 M HN 0.217 nan 8.290 nan 0.000 0.408 197 D N -0.060 120.353 120.400 0.020 0.000 2.133 197 D HA -0.167 4.473 4.640 0.001 0.000 0.195 197 D C 2.054 178.381 176.300 0.046 0.000 0.997 197 D CA 1.558 55.568 54.000 0.015 0.000 0.840 197 D CB -0.436 40.349 40.800 -0.024 0.000 0.947 197 D HN 0.255 nan 8.370 nan 0.000 0.452 198 S N -0.430 115.302 115.700 0.054 0.000 2.368 198 S HA -0.092 4.378 4.470 0.001 0.000 0.225 198 S C 2.022 176.666 174.600 0.073 0.000 1.030 198 S CA 1.691 59.920 58.200 0.050 0.000 0.999 198 S CB -0.416 62.811 63.200 0.044 0.000 0.844 198 S HN 0.364 nan 8.310 nan 0.000 0.459 199 G N 1.439 110.343 108.800 0.174 0.000 2.394 199 G HA2 -0.150 3.810 3.960 0.001 0.000 0.215 199 G HA3 -0.150 3.810 3.960 0.001 0.000 0.215 199 G C 1.443 176.379 174.900 0.061 0.000 1.165 199 G CA 0.556 45.744 45.100 0.147 0.000 0.784 199 G HN 0.496 nan 8.290 nan 0.000 0.535 200 N N 0.582 119.407 118.700 0.209 0.000 2.223 200 N HA -0.073 4.668 4.740 0.001 0.000 0.185 200 N C 1.940 177.467 175.510 0.029 0.000 1.016 200 N CA 0.879 54.002 53.050 0.121 0.000 0.863 200 N CB -0.226 38.326 38.487 0.108 0.000 0.983 200 N HN 0.391 nan 8.380 nan 0.000 0.429 201 K N 0.820 121.232 120.400 0.021 0.000 2.026 201 K HA 0.005 4.325 4.320 0.001 0.000 0.208 201 K C 1.854 178.438 176.600 -0.026 0.000 1.048 201 K CA 1.200 57.485 56.287 -0.004 0.000 0.929 201 K CB -0.072 32.427 32.500 -0.001 0.000 0.713 201 K HN 0.097 nan 8.250 nan 0.000 0.439 202 A N 1.354 124.149 122.820 -0.042 0.000 2.019 202 A HA -0.136 4.185 4.320 0.001 0.000 0.219 202 A C 1.910 179.440 177.584 -0.090 0.000 1.164 202 A CA 1.115 53.110 52.037 -0.069 0.000 0.644 202 A CB -0.366 18.582 19.000 -0.087 0.000 0.805 202 A HN 0.301 nan 8.150 nan 0.000 0.449 203 R N -0.584 119.858 120.500 -0.095 0.000 2.148 203 R HA -0.057 4.284 4.340 0.001 0.000 0.223 203 R C 1.129 177.389 176.300 -0.067 0.000 1.088 203 R CA 1.563 57.606 56.100 -0.095 0.000 0.985 203 R CB -0.275 29.978 30.300 -0.078 0.000 0.880 203 R HN 0.670 nan 8.270 nan 0.000 0.451 204 T N -2.201 112.324 114.554 -0.048 0.000 3.252 204 T HA 0.226 4.577 4.350 0.001 0.000 0.286 204 T C 0.656 175.333 174.700 -0.037 0.000 1.013 204 T CA -0.565 61.511 62.100 -0.039 0.000 0.914 204 T CB -0.249 68.605 68.868 -0.022 0.000 1.131 204 T HN -0.068 nan 8.240 nan 0.000 0.529 205 V N -0.303 119.585 119.914 -0.044 0.000 3.432 205 V HA 0.633 4.753 4.120 0.001 0.000 0.304 205 V C 2.121 178.191 176.094 -0.040 0.000 1.107 205 V CA 0.021 62.298 62.300 -0.039 0.000 1.153 205 V CB -0.642 31.156 31.823 -0.042 0.000 1.072 205 V HN 0.341 nan 8.190 nan 0.000 0.485 206 A N 1.434 124.234 122.820 -0.034 0.000 1.902 206 A HA 0.010 4.330 4.320 0.001 0.000 0.217 206 A C 2.282 179.842 177.584 -0.040 0.000 1.181 206 A CA 2.215 54.232 52.037 -0.032 0.000 0.623 206 A CB -1.229 17.756 19.000 -0.026 0.000 0.818 206 A HN 1.608 nan 8.150 nan 0.000 0.443 207 A N -0.211 122.583 122.820 -0.043 0.000 2.070 207 A HA -0.076 4.245 4.320 0.001 0.000 0.220 207 A C 2.249 179.791 177.584 -0.070 0.000 1.159 207 A CA 2.221 54.227 52.037 -0.050 0.000 0.656 207 A CB -1.284 17.687 19.000 -0.048 0.000 0.800 207 A HN 0.821 nan 8.150 nan 0.000 0.453 208 T N -2.579 111.928 114.554 -0.078 0.000 3.072 208 T HA -0.043 4.308 4.350 0.001 0.000 0.266 208 T C 1.270 175.911 174.700 -0.099 0.000 1.127 208 T CA 1.064 63.101 62.100 -0.106 0.000 1.107 208 T CB -0.469 68.337 68.868 -0.102 0.000 0.910 208 T HN 0.481 nan 8.240 nan 0.000 0.513 209 N N 0.703 119.362 118.700 -0.069 0.000 2.467 209 N HA 0.185 4.925 4.740 0.001 0.000 0.184 209 N C 1.624 177.104 175.510 -0.050 0.000 1.106 209 N CA 0.399 53.417 53.050 -0.054 0.000 0.892 209 N CB -0.149 38.315 38.487 -0.037 0.000 0.969 209 N HN 0.496 nan 8.380 nan 0.000 0.454 210 M N 0.465 120.030 119.600 -0.058 0.000 2.067 210 M HA -0.084 4.397 4.480 0.001 0.000 0.260 210 M C 0.636 176.909 176.300 -0.046 0.000 1.069 210 M CA 1.385 56.658 55.300 -0.046 0.000 1.117 210 M CB -0.005 32.566 32.600 -0.048 0.000 1.334 210 M HN -0.001 nan 8.290 nan 0.000 0.407 211 N N 0.042 118.689 118.700 -0.089 0.000 2.204 211 N HA 0.087 4.828 4.740 0.001 0.000 0.219 211 N C -0.789 174.651 175.510 -0.116 0.000 1.151 211 N CA 0.155 53.152 53.050 -0.088 0.000 0.867 211 N CB 0.406 38.791 38.487 -0.172 0.000 1.043 211 N HN 0.281 nan 8.380 nan 0.000 0.516 212 E N -0.017 120.122 120.200 -0.101 0.000 2.238 212 E HA -0.220 4.130 4.350 0.001 0.000 0.219 212 E C 0.445 176.976 176.600 -0.115 0.000 1.275 212 E CA 0.764 57.114 56.400 -0.082 0.000 0.714 212 E CB -1.570 28.109 29.700 -0.035 0.000 1.154 212 E HN 0.482 nan 8.360 nan 0.000 0.363 213 T N -3.381 111.040 114.554 -0.223 0.000 3.025 213 T HA -0.185 4.166 4.350 0.001 0.000 0.270 213 T C 1.817 176.438 174.700 -0.131 0.000 1.126 213 T CA 1.143 63.076 62.100 -0.278 0.000 1.105 213 T CB -0.087 68.525 68.868 -0.426 0.000 0.884 213 T HN 0.362 nan 8.240 nan 0.000 0.522 214 S N 1.858 117.503 115.700 -0.092 0.000 2.453 214 S HA -0.045 4.426 4.470 0.001 0.000 0.231 214 S C 2.024 176.608 174.600 -0.026 0.000 1.005 214 S CA 0.804 58.973 58.200 -0.051 0.000 0.949 214 S CB -0.534 62.642 63.200 -0.040 0.000 0.774 214 S HN 0.734 nan 8.310 nan 0.000 0.510 215 S N -0.100 115.584 115.700 -0.028 0.000 2.603 215 S HA 0.386 4.857 4.470 0.001 0.000 0.232 215 S C 1.287 175.878 174.600 -0.013 0.000 1.016 215 S CA -0.811 57.379 58.200 -0.017 0.000 0.976 215 S CB 0.049 63.239 63.200 -0.017 0.000 0.921 215 S HN 0.438 nan 8.310 nan 0.000 0.516 216 R N 1.652 122.156 120.500 0.006 0.000 2.437 216 R HA 0.302 4.643 4.340 0.001 0.000 0.257 216 R C 0.193 176.532 176.300 0.065 0.000 0.927 216 R CA 0.456 56.591 56.100 0.058 0.000 1.078 216 R CB 0.832 31.247 30.300 0.193 0.000 1.161 216 R HN 0.548 nan 8.270 nan 0.000 0.529 217 S N -0.042 115.665 115.700 0.011 0.000 2.638 217 S HA 0.441 4.911 4.470 0.001 0.000 0.302 217 S C -0.514 174.003 174.600 -0.138 0.000 1.096 217 S CA -0.882 57.297 58.200 -0.035 0.000 0.953 217 S CB 1.834 65.087 63.200 0.089 0.000 1.107 217 S HN 0.087 nan 8.310 nan 0.000 0.503 218 H N 0.588 119.734 119.070 0.128 0.000 2.467 218 H HA 0.654 5.211 4.556 0.001 0.000 0.326 218 H C -0.121 175.280 175.328 0.122 0.000 1.094 218 H CA -0.318 55.805 56.048 0.126 0.000 1.253 218 H CB 1.368 31.219 29.762 0.148 0.000 1.439 218 H HN 0.888 nan 8.280 nan 0.000 0.479 219 A N 3.727 126.694 122.820 0.246 0.000 2.260 219 A HA 0.477 4.797 4.320 0.001 0.000 0.314 219 A C -0.277 177.482 177.584 0.292 0.000 1.257 219 A CA -0.613 51.562 52.037 0.231 0.000 0.871 219 A CB 0.417 19.553 19.000 0.227 0.000 1.166 219 A HN 0.439 nan 8.150 nan 0.000 0.522 220 V N 3.275 123.367 119.914 0.297 0.000 2.378 220 V HA 0.337 4.457 4.120 0.001 0.000 0.288 220 V C -0.922 175.376 176.094 0.339 0.000 1.016 220 V CA -0.239 62.213 62.300 0.253 0.000 0.840 220 V CB 1.044 32.961 31.823 0.156 0.000 0.994 220 V HN 0.780 nan 8.190 nan 0.000 0.431 221 F N 5.571 125.566 119.950 0.074 0.000 2.308 221 F HA 0.498 5.027 4.527 0.003 0.000 0.370 221 F C 0.372 176.132 175.800 -0.065 0.000 1.100 221 F CA -0.222 57.727 58.000 -0.085 0.000 1.108 221 F CB 0.564 39.352 39.000 -0.354 0.000 1.293 221 F HN 0.512 nan 8.300 nan 0.000 0.478 222 N N 6.633 125.140 118.700 -0.322 0.000 2.430 222 N HA 0.586 5.326 4.740 0.001 0.000 0.292 222 N C -1.213 174.116 175.510 -0.302 0.000 1.051 222 N CA -0.705 52.218 53.050 -0.213 0.000 0.917 222 N CB 1.884 40.303 38.487 -0.114 0.000 1.164 222 N HN 0.424 nan 8.380 nan 0.000 0.484 223 I N 2.943 123.429 120.570 -0.140 0.000 2.466 223 I HA 0.335 4.505 4.170 0.001 0.000 0.289 223 I C -0.726 175.373 176.117 -0.030 0.000 1.026 223 I CA -0.752 60.489 61.300 -0.098 0.000 1.078 223 I CB 1.789 39.765 38.000 -0.040 0.000 1.249 223 I HN 0.327 nan 8.210 nan 0.000 0.429 224 I N 6.487 127.047 120.570 -0.016 0.000 2.306 224 I HA 0.214 4.385 4.170 0.001 0.000 0.288 224 I C -0.531 175.639 176.117 0.087 0.000 1.036 224 I CA -0.354 60.956 61.300 0.016 0.000 1.221 224 I CB 0.532 38.525 38.000 -0.011 0.000 1.385 224 I HN 0.354 nan 8.210 nan 0.000 0.472 225 F N 6.504 126.385 119.950 -0.114 0.000 2.385 225 F HA 0.466 4.994 4.527 0.002 0.000 0.360 225 F C 0.094 175.820 175.800 -0.124 0.000 1.122 225 F CA -0.601 57.308 58.000 -0.152 0.000 1.090 225 F CB 0.983 39.840 39.000 -0.237 0.000 1.150 225 F HN 0.308 nan 8.300 nan 0.000 0.472 226 T N 6.407 120.780 114.554 -0.302 0.000 2.779 226 T HA 0.362 4.713 4.350 0.001 0.000 0.280 226 T C -0.601 173.790 174.700 -0.514 0.000 0.987 226 T CA -0.605 61.273 62.100 -0.371 0.000 0.966 226 T CB 1.156 69.921 68.868 -0.171 0.000 0.933 226 T HN 0.504 nan 8.240 nan 0.000 0.442 227 Q N 2.493 121.971 119.800 -0.536 0.000 2.348 227 Q HA 0.361 4.702 4.340 0.001 0.000 0.265 227 Q C -0.633 175.144 176.000 -0.372 0.000 0.998 227 Q CA -0.640 54.874 55.803 -0.482 0.000 0.831 227 Q CB 1.930 30.430 28.738 -0.396 0.000 1.251 227 Q HN 0.430 nan 8.270 nan 0.000 0.456 228 K N 2.531 122.685 120.400 -0.409 0.000 2.263 228 K HA 0.347 4.668 4.320 0.001 0.000 0.272 228 K C -0.503 175.952 176.600 -0.242 0.000 1.033 228 K CA -0.526 55.601 56.287 -0.266 0.000 0.884 228 K CB 1.695 34.066 32.500 -0.215 0.000 1.107 228 K HN 0.254 nan 8.250 nan 0.000 0.460 229 R N 3.665 124.075 120.500 -0.149 0.000 2.246 229 R HA 0.133 4.473 4.340 0.001 0.000 0.332 229 R C -0.731 175.565 176.300 -0.006 0.000 0.974 229 R CA -0.399 55.648 56.100 -0.089 0.000 0.837 229 R CB 0.531 30.781 30.300 -0.084 0.000 1.145 229 R HN 0.704 nan 8.270 nan 0.000 0.467 230 H N 2.123 121.136 119.070 -0.095 0.000 2.505 230 H HA 0.157 4.714 4.556 0.001 0.000 0.355 230 H C -1.184 174.113 175.328 -0.052 0.000 1.179 230 H CA -0.266 55.741 56.048 -0.069 0.000 1.343 230 H CB 1.713 31.439 29.762 -0.061 0.000 1.501 230 H HN 0.587 nan 8.280 nan 0.000 0.569 231 D N 1.702 121.752 120.400 -0.582 0.000 2.736 231 D HA 0.257 4.898 4.640 0.001 0.000 0.243 231 D C 0.135 176.113 176.300 -0.535 0.000 1.304 231 D CA -0.173 53.588 54.000 -0.398 0.000 0.934 231 D CB 1.415 42.093 40.800 -0.203 0.000 1.382 231 D HN 0.606 nan 8.370 nan 0.000 0.571 232 A N 3.688 126.294 122.820 -0.355 0.000 2.067 232 A HA -0.111 4.209 4.320 0.001 0.000 0.219 232 A C 1.786 179.289 177.584 -0.134 0.000 1.158 232 A CA 0.962 52.866 52.037 -0.222 0.000 0.661 232 A CB -0.288 18.662 19.000 -0.083 0.000 0.801 232 A HN 0.678 nan 8.150 nan 0.000 0.452 233 E N -0.263 119.865 120.200 -0.119 0.000 1.999 233 E HA -0.079 4.271 4.350 0.001 0.000 0.194 233 E C -0.090 176.467 176.600 -0.072 0.000 0.995 233 E CA 1.205 57.560 56.400 -0.076 0.000 0.825 233 E CB -0.059 29.602 29.700 -0.065 0.000 0.777 233 E HN 0.346 nan 8.360 nan 0.000 0.459 234 T N 1.697 116.202 114.554 -0.083 0.000 2.842 234 T HA 0.183 4.533 4.350 0.001 0.000 0.308 234 T C -0.377 174.267 174.700 -0.093 0.000 1.041 234 T CA -0.349 61.710 62.100 -0.069 0.000 0.964 234 T CB 0.402 69.240 68.868 -0.049 0.000 0.972 234 T HN 0.074 nan 8.240 nan 0.000 0.460 235 N N 4.267 122.918 118.700 -0.081 0.000 2.410 235 N HA 0.243 4.984 4.740 0.001 0.000 0.281 235 N C -0.948 174.541 175.510 -0.035 0.000 1.241 235 N CA 0.258 53.249 53.050 -0.099 0.000 0.998 235 N CB 0.098 38.584 38.487 -0.000 0.000 1.376 235 N HN 0.424 nan 8.380 nan 0.000 0.490 236 I N 0.800 121.322 120.570 -0.080 0.000 2.785 236 I HA 0.049 4.220 4.170 0.001 0.000 0.293 236 I C -0.507 175.616 176.117 0.011 0.000 1.446 236 I CA -0.329 60.974 61.300 0.005 0.000 1.028 236 I CB 2.255 40.244 38.000 -0.019 0.000 1.349 236 I HN 0.098 nan 8.210 nan 0.000 0.438 237 T N 3.298 117.886 114.554 0.056 0.000 2.882 237 T HA 0.659 5.009 4.350 0.001 0.000 0.287 237 T C -0.399 174.285 174.700 -0.026 0.000 0.992 237 T CA -0.585 61.532 62.100 0.028 0.000 1.076 237 T CB 0.926 69.805 68.868 0.018 0.000 0.961 237 T HN 0.652 nan 8.240 nan 0.000 0.490 238 T N 0.117 114.640 114.554 -0.051 0.000 2.812 238 T HA 0.500 4.850 4.350 0.001 0.000 0.282 238 T C -0.604 174.039 174.700 -0.094 0.000 0.990 238 T CA -0.994 61.066 62.100 -0.065 0.000 0.960 238 T CB 1.701 70.532 68.868 -0.063 0.000 0.948 238 T HN 0.648 nan 8.240 nan 0.000 0.438 239 E N 2.262 122.403 120.200 -0.099 0.000 2.249 239 E HA 0.345 4.696 4.350 0.001 0.000 0.280 239 E C -0.897 175.618 176.600 -0.142 0.000 1.016 239 E CA -0.760 55.562 56.400 -0.129 0.000 0.830 239 E CB 0.903 30.535 29.700 -0.113 0.000 1.081 239 E HN 0.575 nan 8.360 nan 0.000 0.395 240 K N 3.514 123.800 120.400 -0.190 0.000 2.450 240 K HA 0.337 4.658 4.320 0.001 0.000 0.257 240 K C -1.635 174.818 176.600 -0.246 0.000 0.953 240 K CA -0.674 55.489 56.287 -0.206 0.000 0.844 240 K CB 1.681 34.045 32.500 -0.227 0.000 1.103 240 K HN 0.273 nan 8.250 nan 0.000 0.429 241 V N 2.875 122.677 119.914 -0.187 0.000 2.384 241 V HA 0.418 4.538 4.120 0.001 0.000 0.287 241 V C -0.549 175.475 176.094 -0.117 0.000 1.020 241 V CA -0.722 61.480 62.300 -0.163 0.000 0.850 241 V CB 1.643 33.400 31.823 -0.109 0.000 0.987 241 V HN 0.747 nan 8.190 nan 0.000 0.436 242 S N 4.535 120.180 115.700 -0.091 0.000 2.503 242 S HA 0.585 5.056 4.470 0.001 0.000 0.301 242 S C -0.615 174.012 174.600 0.046 0.000 1.087 242 S CA -0.961 57.237 58.200 -0.003 0.000 1.042 242 S CB 1.520 64.742 63.200 0.037 0.000 1.043 242 S HN 0.608 nan 8.310 nan 0.000 0.489 243 K N 2.546 122.978 120.400 0.053 0.000 2.307 243 K HA 0.505 4.826 4.320 0.001 0.000 0.263 243 K C -1.019 175.614 176.600 0.055 0.000 0.973 243 K CA -0.295 56.017 56.287 0.043 0.000 0.846 243 K CB 1.583 34.101 32.500 0.029 0.000 1.100 243 K HN 0.541 nan 8.250 nan 0.000 0.438 244 I N 1.883 122.475 120.570 0.038 0.000 2.362 244 I HA 0.167 4.338 4.170 0.001 0.000 0.289 244 I C -0.291 175.837 176.117 0.017 0.000 0.994 244 I CA -0.502 60.821 61.300 0.038 0.000 1.158 244 I CB 1.786 39.807 38.000 0.036 0.000 1.315 244 I HN 0.361 nan 8.210 nan 0.000 0.451 245 S N 7.538 123.234 115.700 -0.006 0.000 2.498 245 S HA 0.613 5.084 4.470 0.001 0.000 0.317 245 S C -0.437 174.105 174.600 -0.098 0.000 1.090 245 S CA -0.597 57.577 58.200 -0.042 0.000 1.089 245 S CB 1.175 64.332 63.200 -0.073 0.000 0.997 245 S HN 0.371 nan 8.310 nan 0.000 0.470 246 L N 3.588 124.802 121.223 -0.016 0.000 2.298 246 L HA 0.631 4.971 4.340 0.001 0.000 0.284 246 L C -0.861 175.994 176.870 -0.026 0.000 1.013 246 L CA -0.813 54.002 54.840 -0.041 0.000 0.824 246 L CB 1.297 43.370 42.059 0.024 0.000 1.221 246 L HN 0.311 nan 8.230 nan 0.000 0.418 247 V N 1.368 121.208 119.914 -0.124 0.000 2.555 247 V HA 0.338 4.459 4.120 0.001 0.000 0.302 247 V C -0.582 175.578 176.094 0.110 0.000 1.038 247 V CA -0.518 61.781 62.300 -0.002 0.000 0.887 247 V CB 2.271 34.050 31.823 -0.073 0.000 0.991 247 V HN 0.608 nan 8.190 nan 0.000 0.434 248 D N 4.478 124.978 120.400 0.167 0.000 2.477 248 D HA 0.382 5.023 4.640 0.001 0.000 0.239 248 D C -0.091 176.336 176.300 0.211 0.000 1.102 248 D CA -0.265 53.833 54.000 0.163 0.000 0.901 248 D CB 0.636 41.521 40.800 0.141 0.000 1.026 248 D HN 0.394 nan 8.370 nan 0.000 0.515 249 L N 1.460 122.829 121.223 0.243 0.000 2.482 249 L HA 0.291 4.632 4.340 0.001 0.000 0.273 249 L C 1.327 178.335 176.870 0.231 0.000 1.228 249 L CA -0.575 54.465 54.840 0.332 0.000 0.827 249 L CB 0.321 42.529 42.059 0.247 0.000 1.099 249 L HN 0.316 nan 8.230 nan 0.000 0.494 250 A N 1.214 124.221 122.820 0.311 0.000 2.406 250 A HA 0.413 4.733 4.320 0.001 0.000 0.243 250 A C 0.674 178.236 177.584 -0.036 0.000 1.082 250 A CA 0.083 52.133 52.037 0.021 0.000 0.786 250 A CB -0.077 18.823 19.000 -0.168 0.000 1.029 250 A HN 0.826 nan 8.150 nan 0.000 0.495 251 G N 0.327 109.083 108.800 -0.073 0.000 2.272 251 G HA2 0.311 4.272 3.960 0.001 0.000 0.247 251 G HA3 0.311 4.272 3.960 0.001 0.000 0.247 251 G C 1.067 175.859 174.900 -0.180 0.000 1.272 251 G CA 0.402 45.424 45.100 -0.130 0.000 0.921 251 G HN 1.477 nan 8.290 nan 0.000 0.495 252 S N 1.040 116.540 115.700 -0.333 0.000 2.547 252 S HA -0.111 4.359 4.470 0.001 0.000 0.235 252 S C 1.690 176.195 174.600 -0.158 0.000 0.980 252 S CA 1.160 59.139 58.200 -0.368 0.000 0.941 252 S CB 0.063 62.815 63.200 -0.747 0.000 0.763 252 S HN 0.781 nan 8.310 nan 0.000 0.532 253 E N 1.709 121.840 120.200 -0.115 0.000 2.385 253 E HA -0.012 4.338 4.350 0.001 0.000 0.194 253 E C 1.255 177.836 176.600 -0.032 0.000 1.013 253 E CA 0.139 56.506 56.400 -0.055 0.000 0.866 253 E CB -0.244 29.430 29.700 -0.044 0.000 0.832 253 E HN 0.456 nan 8.360 nan 0.000 0.500 254 R N 1.141 121.619 120.500 -0.037 0.000 2.356 254 R HA 0.362 4.702 4.340 0.001 0.000 0.234 254 R C 0.682 176.977 176.300 -0.009 0.000 0.929 254 R CA 0.388 56.477 56.100 -0.018 0.000 1.084 254 R CB 0.264 30.553 30.300 -0.018 0.000 1.105 254 R HN 0.138 nan 8.270 nan 0.000 0.515 262 G N 0.217 109.023 108.800 0.010 0.000 2.184 262 G HA2 -0.181 3.779 3.960 0.001 0.000 0.206 262 G HA3 -0.181 3.779 3.960 0.001 0.000 0.206 262 G C -0.300 174.607 174.900 0.013 0.000 0.995 262 G CA 0.400 45.506 45.100 0.010 0.000 0.651 262 G HN 0.510 nan 8.290 nan 0.000 0.511 263 T N 3.268 117.829 114.554 0.011 0.000 2.780 263 T HA 0.523 4.873 4.350 0.001 0.000 0.294 263 T C 0.729 175.435 174.700 0.010 0.000 0.949 263 T CA -0.513 61.594 62.100 0.012 0.000 1.074 263 T CB 1.136 70.009 68.868 0.007 0.000 0.910 263 T HN 0.321 nan 8.240 nan 0.000 0.501 264 R N 2.840 123.347 120.500 0.013 0.000 2.623 264 R HA 0.123 4.464 4.340 0.001 0.000 0.271 264 R C 1.482 177.780 176.300 -0.004 0.000 1.043 264 R CA -0.235 55.870 56.100 0.007 0.000 1.083 264 R CB 0.427 30.735 30.300 0.014 0.000 0.974 264 R HN 0.663 nan 8.270 nan 0.000 0.436 265 L N 2.595 123.816 121.223 -0.004 0.000 1.997 265 L HA -0.301 4.039 4.340 0.001 0.000 0.216 265 L C 2.062 178.922 176.870 -0.017 0.000 1.074 265 L CA 1.998 56.834 54.840 -0.006 0.000 0.763 265 L CB -0.438 41.619 42.059 -0.003 0.000 0.890 265 L HN 0.559 nan 8.230 nan 0.000 0.434 266 K N -0.392 119.992 120.400 -0.026 0.000 2.217 266 K HA -0.109 4.211 4.320 0.001 0.000 0.202 266 K C 2.005 178.557 176.600 -0.079 0.000 1.051 266 K CA 0.864 57.124 56.287 -0.045 0.000 0.952 266 K CB -0.052 32.420 32.500 -0.046 0.000 0.736 266 K HN 0.316 nan 8.250 nan 0.000 0.453 267 E N 0.060 120.206 120.200 -0.089 0.000 2.028 267 E HA -0.125 4.225 4.350 0.001 0.000 0.191 267 E C 2.251 178.805 176.600 -0.077 0.000 0.988 267 E CA 1.145 57.463 56.400 -0.136 0.000 0.799 267 E CB -0.189 29.465 29.700 -0.077 0.000 0.755 267 E HN 0.463 nan 8.360 nan 0.000 0.447 268 G N 1.213 109.991 108.800 -0.037 0.000 2.440 268 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 268 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 268 G C 1.677 176.573 174.900 -0.006 0.000 1.154 268 G CA 1.052 46.143 45.100 -0.015 0.000 0.767 268 G HN 0.352 nan 8.290 nan 0.000 0.552 269 A N 1.463 124.276 122.820 -0.011 0.000 1.851 269 A HA -0.158 4.163 4.320 0.001 0.000 0.216 269 A C 2.322 179.911 177.584 0.008 0.000 1.195 269 A CA 2.006 54.042 52.037 -0.000 0.000 0.622 269 A CB -0.622 18.374 19.000 -0.007 0.000 0.831 269 A HN 0.361 nan 8.150 nan 0.000 0.444 270 N N 0.066 118.760 118.700 -0.010 0.000 2.104 270 N HA -0.117 4.623 4.740 0.001 0.000 0.190 270 N C 1.742 177.286 175.510 0.058 0.000 1.024 270 N CA 1.699 54.755 53.050 0.010 0.000 0.853 270 N CB -0.470 37.994 38.487 -0.038 0.000 1.008 270 N HN 0.589 nan 8.380 nan 0.000 0.424 271 I N 1.232 121.822 120.570 0.033 0.000 2.252 271 I HA -0.235 3.935 4.170 0.001 0.000 0.245 271 I C 2.334 178.515 176.117 0.106 0.000 1.102 271 I CA 0.789 62.140 61.300 0.086 0.000 1.385 271 I CB -0.336 37.673 38.000 0.015 0.000 1.064 271 I HN 0.138 nan 8.210 nan 0.000 0.414 272 N N 1.859 120.598 118.700 0.066 0.000 2.058 272 N HA -0.258 4.483 4.740 0.001 0.000 0.191 272 N C 1.833 177.394 175.510 0.085 0.000 1.037 272 N CA 1.820 54.913 53.050 0.071 0.000 0.848 272 N CB -0.152 38.365 38.487 0.049 0.000 1.021 272 N HN 0.244 nan 8.380 nan 0.000 0.422 273 K N 0.246 120.688 120.400 0.071 0.000 2.044 273 K HA -0.087 4.233 4.320 0.001 0.000 0.210 273 K C 2.127 178.780 176.600 0.088 0.000 1.049 273 K CA 1.799 58.127 56.287 0.068 0.000 0.927 273 K CB -0.132 32.401 32.500 0.054 0.000 0.713 273 K HN 0.094 nan 8.250 nan 0.000 0.443 274 S N 1.003 116.775 115.700 0.120 0.000 2.353 274 S HA -0.128 4.343 4.470 0.001 0.000 0.222 274 S C 1.866 176.522 174.600 0.092 0.000 1.035 274 S CA 1.481 59.754 58.200 0.122 0.000 1.025 274 S CB -0.311 63.029 63.200 0.234 0.000 0.902 274 S HN 0.264 nan 8.310 nan 0.000 0.440 275 L N 0.951 122.254 121.223 0.135 0.000 2.093 275 L HA -0.107 4.233 4.340 0.001 0.000 0.208 275 L C 2.670 179.681 176.870 0.236 0.000 1.085 275 L CA 1.211 56.157 54.840 0.178 0.000 0.755 275 L CB -1.302 40.867 42.059 0.183 0.000 0.904 275 L HN 0.332 nan 8.230 nan 0.000 0.435 276 T N -1.056 113.602 114.554 0.173 0.000 2.746 276 T HA -0.163 4.188 4.350 0.001 0.000 0.267 276 T C 1.926 176.665 174.700 0.065 0.000 1.039 276 T CA 1.913 64.095 62.100 0.136 0.000 1.142 276 T CB -0.261 68.659 68.868 0.086 0.000 0.866 276 T HN 0.341 nan 8.240 nan 0.000 0.444 277 T N 2.425 117.009 114.554 0.050 0.000 2.746 277 T HA -0.026 4.325 4.350 0.001 0.000 0.267 277 T C 1.897 176.589 174.700 -0.014 0.000 1.039 277 T CA 0.812 62.919 62.100 0.010 0.000 1.142 277 T CB -0.482 68.404 68.868 0.031 0.000 0.866 277 T HN 0.122 nan 8.240 nan 0.000 0.444 278 L N 1.559 122.785 121.223 0.005 0.000 2.079 278 L HA 0.069 4.409 4.340 0.001 0.000 0.210 278 L C 2.504 179.311 176.870 -0.105 0.000 1.081 278 L CA 1.965 56.767 54.840 -0.063 0.000 0.752 278 L CB -1.153 40.840 42.059 -0.111 0.000 0.896 278 L HN 0.286 nan 8.230 nan 0.000 0.433 279 G N -0.818 107.944 108.800 -0.064 0.000 2.418 279 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 279 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 279 G C 1.678 176.444 174.900 -0.223 0.000 1.158 279 G CA 0.872 45.807 45.100 -0.276 0.000 0.771 279 G HN 0.428 nan 8.290 nan 0.000 0.545 280 K N -0.036 120.278 120.400 -0.143 0.000 2.025 280 K HA 0.004 4.324 4.320 0.001 0.000 0.207 280 K C 2.596 179.114 176.600 -0.137 0.000 1.049 280 K CA 1.004 57.213 56.287 -0.131 0.000 0.933 280 K CB -0.361 32.075 32.500 -0.108 0.000 0.714 280 K HN 0.192 nan 8.250 nan 0.000 0.438 281 V N 2.074 121.905 119.914 -0.138 0.000 2.255 281 V HA -0.286 3.835 4.120 0.001 0.000 0.247 281 V C 2.235 178.282 176.094 -0.079 0.000 1.051 281 V CA 1.839 64.062 62.300 -0.129 0.000 1.018 281 V CB -0.421 31.363 31.823 -0.065 0.000 0.641 281 V HN 0.286 nan 8.190 nan 0.000 0.445 282 I N 0.915 121.427 120.570 -0.096 0.000 2.226 282 I HA -0.237 3.933 4.170 0.001 0.000 0.245 282 I C 2.697 178.764 176.117 -0.083 0.000 1.100 282 I CA 1.842 63.093 61.300 -0.082 0.000 1.374 282 I CB -0.505 37.415 38.000 -0.134 0.000 1.057 282 I HN 0.518 nan 8.210 nan 0.000 0.413 283 S N 1.267 116.895 115.700 -0.119 0.000 2.383 283 S HA -0.127 4.344 4.470 0.001 0.000 0.227 283 S C 2.214 176.771 174.600 -0.072 0.000 1.026 283 S CA 0.875 59.013 58.200 -0.103 0.000 0.981 283 S CB -0.418 62.706 63.200 -0.127 0.000 0.818 283 S HN 0.392 nan 8.310 nan 0.000 0.472 284 A N 1.688 124.464 122.820 -0.074 0.000 1.898 284 A HA 0.155 4.475 4.320 0.001 0.000 0.216 284 A C 2.210 179.777 177.584 -0.029 0.000 1.181 284 A CA 1.367 53.370 52.037 -0.057 0.000 0.620 284 A CB -0.858 18.095 19.000 -0.078 0.000 0.819 284 A HN 0.473 nan 8.150 nan 0.000 0.442 285 L N -0.308 120.906 121.223 -0.016 0.000 2.042 285 L HA -0.136 4.205 4.340 0.001 0.000 0.210 285 L C 2.908 179.778 176.870 -0.000 0.000 1.076 285 L CA 1.964 56.810 54.840 0.011 0.000 0.749 285 L CB -0.958 41.122 42.059 0.035 0.000 0.893 285 L HN 0.405 nan 8.230 nan 0.000 0.432 286 A N -1.391 121.421 122.820 -0.013 0.000 2.014 286 A HA -0.165 4.156 4.320 0.001 0.000 0.218 286 A C 2.292 179.865 177.584 -0.018 0.000 1.163 286 A CA 1.260 53.288 52.037 -0.014 0.000 0.652 286 A CB -0.414 18.574 19.000 -0.020 0.000 0.808 286 A HN 0.477 nan 8.150 nan 0.000 0.449 287 E N 0.137 120.323 120.200 -0.023 0.000 2.028 287 E HA -0.199 4.152 4.350 0.001 0.000 0.191 287 E C 1.908 178.499 176.600 -0.016 0.000 0.988 287 E CA 1.369 57.755 56.400 -0.023 0.000 0.799 287 E CB -0.378 29.305 29.700 -0.029 0.000 0.755 287 E HN 0.590 nan 8.360 nan 0.000 0.447 288 M N 0.257 119.850 119.600 -0.011 0.000 2.419 288 M HA -0.193 4.287 4.480 0.001 0.000 0.260 288 M C -0.157 176.140 176.300 -0.005 0.000 1.073 288 M CA 1.538 56.835 55.300 -0.005 0.000 1.056 288 M CB -0.183 32.419 32.600 0.004 0.000 1.394 288 M HN 0.130 nan 8.290 nan 0.000 0.444 305 P HA 0.281 nan 4.420 nan 0.000 0.256 305 P C -0.083 177.119 177.300 -0.163 0.000 1.689 305 P CA -0.025 62.967 63.100 -0.179 0.000 1.124 305 P CB -0.012 31.622 31.700 -0.111 0.000 1.766 306 Y N 1.345 121.658 120.300 0.023 0.000 2.243 306 Y HA -0.041 4.509 4.550 0.001 0.000 0.293 306 Y C 2.263 178.196 175.900 0.054 0.000 1.124 306 Y CA 1.026 59.169 58.100 0.071 0.000 1.159 306 Y CB -0.268 38.264 38.460 0.120 0.000 1.008 306 Y HN 0.114 nan 8.280 nan 0.000 0.527 307 R N 0.681 121.228 120.500 0.079 0.000 2.357 307 R HA -0.108 4.233 4.340 0.001 0.000 0.202 307 R C 0.711 176.942 176.300 -0.115 0.000 1.047 307 R CA 0.681 56.656 56.100 -0.208 0.000 1.034 307 R CB -0.585 29.484 30.300 -0.384 0.000 0.875 307 R HN 0.412 nan 8.270 nan 0.000 0.473 308 D N 0.532 120.922 120.400 -0.016 0.000 2.310 308 D HA -0.050 4.590 4.640 0.001 0.000 0.212 308 D C 0.384 176.708 176.300 0.039 0.000 0.965 308 D CA 0.721 54.716 54.000 -0.008 0.000 0.879 308 D CB 0.267 41.061 40.800 -0.010 0.000 0.921 308 D HN 0.223 nan 8.370 nan 0.000 0.510 309 S N -2.291 113.472 115.700 0.105 0.000 2.550 309 S HA 0.307 4.778 4.470 0.001 0.000 0.270 309 S C 0.714 175.479 174.600 0.276 0.000 1.145 309 S CA -0.840 57.453 58.200 0.155 0.000 0.852 309 S CB 1.742 65.023 63.200 0.136 0.000 1.119 309 S HN -0.207 nan 8.310 nan 0.000 0.465 310 V N 1.591 121.682 119.914 0.295 0.000 2.427 310 V HA -0.099 4.022 4.120 0.001 0.000 0.248 310 V C 2.334 178.596 176.094 0.279 0.000 1.051 310 V CA 2.059 64.588 62.300 0.381 0.000 1.048 310 V CB -0.925 31.058 31.823 0.265 0.000 0.666 310 V HN 0.826 nan 8.190 nan 0.000 0.456 311 L N 1.114 122.468 121.223 0.218 0.000 1.989 311 L HA -0.182 4.159 4.340 0.001 0.000 0.211 311 L C 2.715 179.707 176.870 0.204 0.000 1.071 311 L CA 2.950 57.889 54.840 0.165 0.000 0.749 311 L CB -1.097 40.989 42.059 0.044 0.000 0.890 311 L HN 0.568 nan 8.230 nan 0.000 0.431 312 T N -4.136 110.557 114.554 0.232 0.000 2.995 312 T HA -0.211 4.140 4.350 0.001 0.000 0.269 312 T C 1.594 176.534 174.700 0.400 0.000 1.091 312 T CA 0.898 63.177 62.100 0.299 0.000 1.128 312 T CB -0.896 68.128 68.868 0.260 0.000 0.891 312 T HN 0.625 nan 8.240 nan 0.000 0.492 313 W N 1.505 122.895 121.300 0.151 0.000 2.443 313 W HA 0.296 4.957 4.660 0.001 0.000 0.296 313 W C 1.718 178.278 176.519 0.068 0.000 1.202 313 W CA -0.347 57.069 57.345 0.117 0.000 1.312 313 W CB -0.908 28.607 29.460 0.093 0.000 1.120 313 W HN 0.243 nan 8.180 nan 0.000 0.536 314 L N 0.768 121.998 121.223 0.011 0.000 2.141 314 L HA 0.020 4.361 4.340 0.001 0.000 0.209 314 L C 1.832 178.684 176.870 -0.031 0.000 1.094 314 L CA 1.764 56.505 54.840 -0.166 0.000 0.763 314 L CB -0.622 41.356 42.059 -0.135 0.000 0.908 314 L HN -0.004 nan 8.230 nan 0.000 0.437 315 L N -1.058 120.209 121.223 0.073 0.000 2.653 315 L HA 0.138 4.479 4.340 0.001 0.000 0.231 315 L C 2.187 179.093 176.870 0.061 0.000 1.153 315 L CA -0.100 54.794 54.840 0.091 0.000 0.933 315 L CB -0.424 41.743 42.059 0.181 0.000 1.175 315 L HN 0.225 nan 8.230 nan 0.000 0.473 316 R N 1.287 121.772 120.500 -0.025 0.000 2.113 316 R HA -0.263 4.077 4.340 0.001 0.000 0.244 316 R C 1.701 177.854 176.300 -0.244 0.000 1.142 316 R CA 2.132 58.030 56.100 -0.337 0.000 0.953 316 R CB 0.028 30.044 30.300 -0.473 0.000 0.860 316 R HN 0.366 nan 8.270 nan 0.000 0.438 317 E N -0.307 119.830 120.200 -0.105 0.000 2.265 317 E HA -0.131 4.219 4.350 0.001 0.000 0.196 317 E C 1.035 177.647 176.600 0.019 0.000 0.996 317 E CA 1.285 57.661 56.400 -0.040 0.000 0.832 317 E CB 0.081 29.773 29.700 -0.013 0.000 0.756 317 E HN 0.430 nan 8.360 nan 0.000 0.491 318 N N -0.837 117.889 118.700 0.044 0.000 2.336 318 N HA 0.098 4.838 4.740 0.001 0.000 0.189 318 N C 0.171 175.761 175.510 0.133 0.000 1.113 318 N CA 0.328 53.432 53.050 0.090 0.000 0.858 318 N CB 0.563 39.100 38.487 0.083 0.000 0.970 318 N HN 0.067 nan 8.380 nan 0.000 0.471 319 L N -0.555 120.744 121.223 0.127 0.000 3.168 319 L HA 0.430 4.770 4.340 0.001 0.000 0.277 319 L C 0.972 177.955 176.870 0.189 0.000 1.245 319 L CA -0.572 54.388 54.840 0.200 0.000 1.035 319 L CB 0.464 42.712 42.059 0.316 0.000 1.399 319 L HN 0.019 nan 8.230 nan 0.000 0.580 320 G N -0.807 108.057 108.800 0.108 0.000 2.588 320 G HA2 0.338 4.299 3.960 0.001 0.000 0.281 320 G HA3 0.338 4.299 3.960 0.001 0.000 0.281 320 G C 1.027 175.982 174.900 0.092 0.000 1.236 320 G CA 0.162 45.323 45.100 0.101 0.000 0.969 320 G HN 0.179 nan 8.290 nan 0.000 0.504 321 G N -0.293 108.550 108.800 0.071 0.000 2.498 321 G HA2 -0.194 3.767 3.960 0.001 0.000 0.219 321 G HA3 -0.194 3.767 3.960 0.001 0.000 0.219 321 G C 1.420 176.318 174.900 -0.004 0.000 1.119 321 G CA 1.319 46.441 45.100 0.037 0.000 0.766 321 G HN 0.649 nan 8.290 nan 0.000 0.552 322 N N 0.652 119.346 118.700 -0.011 0.000 2.251 322 N HA 0.013 4.754 4.740 0.001 0.000 0.181 322 N C 1.283 176.785 175.510 -0.013 0.000 1.019 322 N CA 0.589 53.583 53.050 -0.092 0.000 0.862 322 N CB -0.560 37.891 38.487 -0.060 0.000 0.992 322 N HN 0.153 nan 8.380 nan 0.000 0.429 323 S N 0.245 115.991 115.700 0.077 0.000 2.589 323 S HA 0.129 4.599 4.470 0.001 0.000 0.256 323 S C 0.259 174.889 174.600 0.049 0.000 1.383 323 S CA -0.095 58.186 58.200 0.135 0.000 0.983 323 S CB 0.349 63.624 63.200 0.125 0.000 0.908 323 S HN 0.252 nan 8.310 nan 0.000 0.572 324 R N 0.216 120.734 120.500 0.030 0.000 2.604 324 R HA 0.552 4.893 4.340 0.001 0.000 0.281 324 R C -1.203 175.123 176.300 0.043 0.000 1.020 324 R CA -0.432 55.623 56.100 -0.075 0.000 0.899 324 R CB 2.077 32.180 30.300 -0.329 0.000 1.205 324 R HN 0.623 nan 8.270 nan 0.000 0.450 325 T N 0.614 115.212 114.554 0.073 0.000 2.906 325 T HA 0.793 5.144 4.350 0.001 0.000 0.295 325 T C -1.112 173.677 174.700 0.149 0.000 1.061 325 T CA -0.688 61.508 62.100 0.161 0.000 1.000 325 T CB 2.209 71.226 68.868 0.248 0.000 1.103 325 T HN 0.673 nan 8.240 nan 0.000 0.486 326 A N 2.366 125.306 122.820 0.200 0.000 2.515 326 A HA 0.879 5.200 4.320 0.001 0.000 0.298 326 A C -1.099 176.638 177.584 0.256 0.000 1.059 326 A CA -0.813 51.332 52.037 0.179 0.000 0.698 326 A CB 1.806 20.882 19.000 0.127 0.000 1.289 326 A HN 0.891 nan 8.150 nan 0.000 0.404 327 M N 2.232 121.959 119.600 0.212 0.000 2.457 327 M HA 0.718 5.199 4.480 0.001 0.000 0.300 327 M C -2.087 174.311 176.300 0.163 0.000 1.141 327 M CA -0.575 54.866 55.300 0.236 0.000 0.901 327 M CB 2.135 34.845 32.600 0.183 0.000 1.687 327 M HN 0.410 nan 8.290 nan 0.000 0.449 328 V N 3.887 123.903 119.914 0.171 0.000 2.407 328 V HA 0.728 4.849 4.120 0.001 0.000 0.291 328 V C -0.224 175.945 176.094 0.125 0.000 1.018 328 V CA -0.746 61.632 62.300 0.130 0.000 0.842 328 V CB 1.187 33.086 31.823 0.126 0.000 0.996 328 V HN 0.926 nan 8.190 nan 0.000 0.426 329 A N 4.267 127.123 122.820 0.060 0.000 2.252 329 A HA 0.832 5.153 4.320 0.001 0.000 0.309 329 A C 0.476 178.085 177.584 0.041 0.000 1.285 329 A CA -0.182 51.906 52.037 0.085 0.000 0.900 329 A CB 0.642 19.648 19.000 0.010 0.000 1.157 329 A HN 1.236 nan 8.150 nan 0.000 0.536 330 A N 3.206 126.060 122.820 0.056 0.000 2.401 330 A HA 0.636 4.956 4.320 0.001 0.000 0.259 330 A C -0.240 177.347 177.584 0.004 0.000 1.103 330 A CA -0.121 51.931 52.037 0.026 0.000 0.789 330 A CB -0.030 18.984 19.000 0.022 0.000 1.035 330 A HN 0.856 nan 8.150 nan 0.000 0.491 331 L N 2.048 123.268 121.223 -0.004 0.000 2.365 331 L HA 0.509 4.850 4.340 0.001 0.000 0.273 331 L C 0.478 177.339 176.870 -0.014 0.000 1.000 331 L CA -0.610 54.225 54.840 -0.009 0.000 0.819 331 L CB 2.054 44.112 42.059 -0.002 0.000 1.284 331 L HN 0.701 nan 8.230 nan 0.000 0.418 332 S N 2.996 118.694 115.700 -0.003 0.000 2.565 332 S HA 0.410 4.881 4.470 0.001 0.000 0.274 332 S C -1.569 173.035 174.600 0.006 0.000 1.309 332 S CA -1.154 57.051 58.200 0.009 0.000 1.043 332 S CB 1.132 64.354 63.200 0.037 0.000 0.939 332 S HN 0.528 nan 8.310 nan 0.000 0.504 333 P HA 0.180 nan 4.420 nan 0.000 0.226 333 P C 0.413 177.742 177.300 0.047 0.000 1.161 333 P CA 0.268 63.295 63.100 -0.121 0.000 0.804 333 P CB -0.132 31.285 31.700 -0.470 0.000 0.829 334 A N 1.611 124.552 122.820 0.201 0.000 2.346 334 A HA 0.120 4.440 4.320 0.001 0.000 0.252 334 A C 1.106 178.817 177.584 0.211 0.000 1.089 334 A CA 0.216 52.446 52.037 0.322 0.000 0.797 334 A CB 0.004 19.187 19.000 0.305 0.000 1.047 334 A HN 0.063 nan 8.150 nan 0.000 0.494 335 D N 0.320 120.833 120.400 0.187 0.000 2.162 335 D HA -0.180 4.461 4.640 0.001 0.000 0.203 335 D C 1.492 177.882 176.300 0.150 0.000 0.967 335 D CA 1.425 55.517 54.000 0.154 0.000 0.840 335 D CB -0.784 40.077 40.800 0.102 0.000 0.972 335 D HN 0.633 nan 8.370 nan 0.000 0.482 336 I N -2.018 118.624 120.570 0.120 0.000 2.657 336 I HA -0.076 4.095 4.170 0.001 0.000 0.261 336 I C 0.623 176.808 176.117 0.114 0.000 1.212 336 I CA 1.078 62.439 61.300 0.101 0.000 1.453 336 I CB -0.362 37.681 38.000 0.071 0.000 1.092 336 I HN -0.178 nan 8.210 nan 0.000 0.452 337 N N -0.055 118.723 118.700 0.129 0.000 2.275 337 N HA 0.038 4.779 4.740 0.001 0.000 0.236 337 N C 1.033 176.611 175.510 0.115 0.000 1.154 337 N CA -0.133 52.978 53.050 0.102 0.000 0.866 337 N CB 0.076 38.606 38.487 0.072 0.000 1.093 337 N HN 0.498 nan 8.380 nan 0.000 0.515 338 Y N 2.328 122.662 120.300 0.056 0.000 2.069 338 Y HA -0.325 4.225 4.550 0.001 0.000 0.278 338 Y C 1.646 177.581 175.900 0.059 0.000 1.175 338 Y CA 1.984 60.121 58.100 0.062 0.000 1.134 338 Y CB 0.072 38.569 38.460 0.063 0.000 0.965 338 Y HN 0.018 nan 8.280 nan 0.000 0.498 339 D N -0.031 120.361 120.400 -0.013 0.000 2.104 339 D HA -0.182 4.459 4.640 0.001 0.000 0.194 339 D C 2.040 178.276 176.300 -0.107 0.000 0.994 339 D CA 1.659 55.604 54.000 -0.092 0.000 0.830 339 D CB -0.248 40.587 40.800 0.060 0.000 0.959 339 D HN 0.495 nan 8.370 nan 0.000 0.452 340 E N 0.143 120.314 120.200 -0.047 0.000 2.106 340 E HA -0.069 4.282 4.350 0.001 0.000 0.192 340 E C 2.183 178.748 176.600 -0.057 0.000 0.984 340 E CA 0.745 57.122 56.400 -0.038 0.000 0.806 340 E CB -0.396 29.292 29.700 -0.019 0.000 0.750 340 E HN 0.278 nan 8.360 nan 0.000 0.458 341 T N 1.889 116.397 114.554 -0.077 0.000 2.821 341 T HA -0.118 4.232 4.350 0.001 0.000 0.267 341 T C 1.912 176.530 174.700 -0.137 0.000 1.046 341 T CA 0.765 62.819 62.100 -0.077 0.000 1.139 341 T CB -0.208 68.636 68.868 -0.041 0.000 0.871 341 T HN 0.035 nan 8.240 nan 0.000 0.454 342 L N 1.359 122.435 121.223 -0.244 0.000 2.027 342 L HA 0.029 4.369 4.340 0.001 0.000 0.206 342 L C 2.600 179.385 176.870 -0.142 0.000 1.074 342 L CA 1.827 56.516 54.840 -0.252 0.000 0.745 342 L CB -1.102 40.702 42.059 -0.424 0.000 0.898 342 L HN 0.203 nan 8.230 nan 0.000 0.433 343 S N -1.574 114.072 115.700 -0.089 0.000 2.370 343 S HA -0.228 4.242 4.470 0.001 0.000 0.226 343 S C 1.928 176.562 174.600 0.056 0.000 1.033 343 S CA 2.064 60.265 58.200 0.003 0.000 1.011 343 S CB -0.529 62.684 63.200 0.021 0.000 0.852 343 S HN 0.671 nan 8.310 nan 0.000 0.457 344 T N 2.517 117.098 114.554 0.045 0.000 2.777 344 T HA 0.066 4.416 4.350 0.001 0.000 0.266 344 T C 1.744 176.455 174.700 0.018 0.000 1.040 344 T CA 1.385 63.568 62.100 0.138 0.000 1.141 344 T CB -0.372 68.560 68.868 0.107 0.000 0.868 344 T HN 0.318 nan 8.240 nan 0.000 0.444 345 L N 0.427 121.561 121.223 -0.149 0.000 2.046 345 L HA -0.099 4.241 4.340 0.001 0.000 0.208 345 L C 2.935 179.624 176.870 -0.302 0.000 1.077 345 L CA 1.416 56.044 54.840 -0.354 0.000 0.747 345 L CB -0.446 41.124 42.059 -0.815 0.000 0.896 345 L HN 0.153 nan 8.230 nan 0.000 0.432 346 R N -1.164 119.219 120.500 -0.196 0.000 2.096 346 R HA -0.219 4.122 4.340 0.001 0.000 0.235 346 R C 2.291 178.616 176.300 0.042 0.000 1.127 346 R CA 1.750 57.860 56.100 0.017 0.000 0.968 346 R CB -0.572 29.776 30.300 0.080 0.000 0.861 346 R HN 0.322 nan 8.270 nan 0.000 0.440 347 Y N 1.116 121.358 120.300 -0.097 0.000 2.224 347 Y HA -0.212 4.339 4.550 0.001 0.000 0.289 347 Y C 2.292 178.069 175.900 -0.206 0.000 1.146 347 Y CA 1.501 59.489 58.100 -0.187 0.000 1.182 347 Y CB -0.109 38.147 38.460 -0.339 0.000 0.983 347 Y HN 0.053 nan 8.280 nan 0.000 0.524 348 A N -0.539 122.296 122.820 0.024 0.000 1.929 348 A HA -0.152 4.169 4.320 0.001 0.000 0.216 348 A C 1.856 179.563 177.584 0.205 0.000 1.176 348 A CA 1.710 53.761 52.037 0.023 0.000 0.628 348 A CB -0.830 18.084 19.000 -0.142 0.000 0.816 348 A HN 0.546 nan 8.150 nan 0.000 0.444 349 D N -0.535 120.035 120.400 0.284 0.000 2.144 349 D HA -0.116 4.525 4.640 0.001 0.000 0.199 349 D C 2.169 178.507 176.300 0.064 0.000 0.984 349 D CA 1.130 55.275 54.000 0.242 0.000 0.834 349 D CB -0.085 40.877 40.800 0.270 0.000 0.955 349 D HN 0.407 nan 8.370 nan 0.000 0.465 350 R N -0.152 120.323 120.500 -0.041 0.000 2.090 350 R HA 0.082 4.422 4.340 0.001 0.000 0.228 350 R C 2.351 178.553 176.300 -0.163 0.000 1.110 350 R CA 0.860 56.886 56.100 -0.124 0.000 0.973 350 R CB -0.265 29.907 30.300 -0.213 0.000 0.869 350 R HN 0.131 nan 8.270 nan 0.000 0.440 351 A N 1.469 124.160 122.820 -0.216 0.000 1.958 351 A HA -0.226 4.095 4.320 0.001 0.000 0.221 351 A C 0.739 178.275 177.584 -0.079 0.000 1.178 351 A CA 1.648 53.573 52.037 -0.186 0.000 0.642 351 A CB -0.218 18.692 19.000 -0.150 0.000 0.816 351 A HN 0.326 nan 8.150 nan 0.000 0.453 352 K N 0.000 120.386 120.400 -0.023 0.000 2.780 352 K HA 0.000 4.321 4.320 0.001 0.000 0.191 352 K CA 0.000 56.288 56.287 0.001 0.000 0.838 352 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543