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 2q0k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 2.446 123.114 120.570 0.163 0.000 2.648 2 I HA 0.036 4.235 4.170 0.049 0.000 0.284 2 I C 0.392 176.608 176.117 0.165 0.000 1.153 2 I CA 0.013 61.416 61.300 0.173 0.000 1.426 2 I CB 0.452 38.591 38.000 0.232 0.000 1.381 2 I HN 0.666 nan 8.210 nan 0.000 0.571 3 D N 3.508 123.992 120.400 0.140 0.000 2.103 3 D HA -0.054 4.615 4.640 0.049 0.000 0.199 3 D C 0.250 176.651 176.300 0.168 0.000 0.978 3 D CA 1.225 55.312 54.000 0.146 0.000 0.829 3 D CB 0.199 41.065 40.800 0.110 0.000 0.981 3 D HN 0.474 nan 8.370 nan 0.000 0.464 4 C N 0.800 120.186 119.300 0.143 0.000 2.516 4 C HA 0.717 5.207 4.460 0.049 0.000 0.338 4 C C -0.996 174.077 174.990 0.140 0.000 1.132 4 C CA -0.689 58.408 59.018 0.131 0.000 1.310 4 C CB 0.407 28.203 27.740 0.093 0.000 1.898 4 C HN 0.247 nan 8.230 nan 0.000 0.452 5 A N 6.759 129.664 122.820 0.141 0.000 2.249 5 A HA 0.747 5.096 4.320 0.049 0.000 0.314 5 A C -0.556 177.106 177.584 0.131 0.000 1.290 5 A CA -0.330 51.834 52.037 0.212 0.000 0.893 5 A CB 0.227 19.308 19.000 0.135 0.000 1.165 5 A HN 0.860 nan 8.150 nan 0.000 0.530 6 I N 4.122 124.813 120.570 0.202 0.000 2.312 6 I HA 0.233 4.432 4.170 0.049 0.000 0.290 6 I C -0.562 175.663 176.117 0.180 0.000 1.008 6 I CA -0.465 60.917 61.300 0.136 0.000 1.226 6 I CB 1.262 39.328 38.000 0.110 0.000 1.371 6 I HN 0.418 nan 8.210 nan 0.000 0.468 7 I N 6.063 126.676 120.570 0.072 0.000 2.287 7 I HA 0.527 4.727 4.170 0.049 0.000 0.290 7 I C 0.651 176.808 176.117 0.066 0.000 1.069 7 I CA -0.262 61.063 61.300 0.042 0.000 1.237 7 I CB -0.120 37.837 38.000 -0.072 0.000 1.418 7 I HN 0.814 nan 8.210 nan 0.000 0.481 8 G N 3.888 112.754 108.800 0.110 0.000 3.055 8 G HA2 0.104 4.093 3.960 0.049 0.000 0.685 8 G HA3 0.104 4.093 3.960 0.049 0.000 0.685 8 G C -0.034 174.937 174.900 0.118 0.000 1.212 8 G CA -0.532 44.626 45.100 0.097 0.000 0.822 8 G HN 0.927 nan 8.290 nan 0.000 0.610 9 G N 0.520 109.395 108.800 0.124 0.000 4.222 9 G HA2 0.688 4.677 3.960 0.049 0.000 0.301 9 G HA3 0.688 4.677 3.960 0.049 0.000 0.301 9 G C 0.828 175.771 174.900 0.072 0.000 1.171 9 G CA 0.962 46.145 45.100 0.138 0.000 0.937 9 G HN 1.290 nan 8.290 nan 0.000 0.557 10 G N 0.601 109.426 108.800 0.040 0.000 2.510 10 G HA2 0.471 4.461 3.960 0.049 0.000 0.280 10 G HA3 0.471 4.461 3.960 0.049 0.000 0.280 10 G C -0.845 174.028 174.900 -0.044 0.000 1.386 10 G CA -0.846 44.239 45.100 -0.026 0.000 1.047 10 G HN -0.027 nan 8.290 nan 0.000 0.527 11 P HA -0.093 nan 4.420 nan 0.000 0.216 11 P C 1.914 179.310 177.300 0.161 0.000 1.150 11 P CA 2.101 65.140 63.100 -0.101 0.000 0.837 11 P CB 0.015 31.628 31.700 -0.145 0.000 0.786 12 A N 0.087 122.977 122.820 0.116 0.000 1.855 12 A HA -0.038 4.311 4.320 0.049 0.000 0.215 12 A C 2.568 180.228 177.584 0.126 0.000 1.191 12 A CA 2.068 54.183 52.037 0.129 0.000 0.613 12 A CB -1.886 17.172 19.000 0.097 0.000 0.829 12 A HN 0.273 nan 8.150 nan 0.000 0.442 13 G N -0.353 108.512 108.800 0.107 0.000 2.418 13 G HA2 -0.130 3.860 3.960 0.049 0.000 0.217 13 G HA3 -0.130 3.860 3.960 0.049 0.000 0.217 13 G C 1.584 176.552 174.900 0.113 0.000 1.158 13 G CA 1.028 46.190 45.100 0.103 0.000 0.771 13 G HN 0.407 nan 8.290 nan 0.000 0.545 14 L N 0.731 122.044 121.223 0.151 0.000 2.027 14 L HA -0.080 4.290 4.340 0.049 0.000 0.206 14 L C 3.232 180.230 176.870 0.214 0.000 1.074 14 L CA 1.303 56.253 54.840 0.185 0.000 0.745 14 L CB -0.341 41.907 42.059 0.314 0.000 0.898 14 L HN 0.171 nan 8.230 nan 0.000 0.433 15 S N -0.101 115.780 115.700 0.302 0.000 2.368 15 S HA -0.182 4.318 4.470 0.049 0.000 0.225 15 S C 2.185 176.924 174.600 0.231 0.000 1.030 15 S CA 1.179 59.556 58.200 0.293 0.000 0.999 15 S CB -0.375 63.007 63.200 0.303 0.000 0.844 15 S HN 0.498 nan 8.310 nan 0.000 0.459 16 A N 1.569 124.475 122.820 0.142 0.000 1.902 16 A HA 0.047 4.397 4.320 0.049 0.000 0.217 16 A C 2.331 179.967 177.584 0.086 0.000 1.181 16 A CA 1.765 53.856 52.037 0.091 0.000 0.623 16 A CB -1.416 17.615 19.000 0.052 0.000 0.818 16 A HN 0.522 nan 8.150 nan 0.000 0.443 17 G N -0.261 108.569 108.800 0.049 0.000 2.418 17 G HA2 -0.123 3.867 3.960 0.049 0.000 0.217 17 G HA3 -0.123 3.867 3.960 0.049 0.000 0.217 17 G C 1.468 176.359 174.900 -0.015 0.000 1.158 17 G CA 1.156 46.239 45.100 -0.028 0.000 0.771 17 G HN 0.444 nan 8.290 nan 0.000 0.545 18 L N -0.288 120.953 121.223 0.031 0.000 1.971 18 L HA -0.067 4.302 4.340 0.049 0.000 0.215 18 L C 2.609 179.437 176.870 -0.069 0.000 1.072 18 L CA 1.714 56.574 54.840 0.034 0.000 0.758 18 L CB -0.933 41.159 42.059 0.054 0.000 0.889 18 L HN 0.314 nan 8.230 nan 0.000 0.433 19 Y N -0.539 119.716 120.300 -0.074 0.000 2.200 19 Y HA -0.160 4.419 4.550 0.049 0.000 0.290 19 Y C 2.501 178.341 175.900 -0.099 0.000 1.137 19 Y CA 1.648 59.685 58.100 -0.104 0.000 1.163 19 Y CB -0.801 37.615 38.460 -0.072 0.000 0.988 19 Y HN 0.325 nan 8.280 nan 0.000 0.518 20 A N -0.306 122.561 122.820 0.078 0.000 1.877 20 A HA -0.229 4.120 4.320 0.049 0.000 0.216 20 A C 2.336 179.918 177.584 -0.004 0.000 1.186 20 A CA 2.515 54.567 52.037 0.025 0.000 0.620 20 A CB -1.342 17.670 19.000 0.020 0.000 0.822 20 A HN 0.511 nan 8.150 nan 0.000 0.443 21 T N -2.640 111.908 114.554 -0.010 0.000 2.851 21 T HA -0.086 4.293 4.350 0.049 0.000 0.262 21 T C 1.973 176.647 174.700 -0.043 0.000 1.043 21 T CA 1.199 63.304 62.100 0.008 0.000 1.140 21 T CB -0.313 68.590 68.868 0.059 0.000 0.872 21 T HN 0.430 nan 8.240 nan 0.000 0.446 22 R N 1.206 121.587 120.500 -0.197 0.000 2.237 22 R HA 0.081 4.451 4.340 0.049 0.000 0.219 22 R C 2.312 178.459 176.300 -0.256 0.000 1.080 22 R CA 1.050 56.893 56.100 -0.428 0.000 0.995 22 R CB -0.536 29.210 30.300 -0.923 0.000 0.875 22 R HN 0.561 nan 8.270 nan 0.000 0.462 23 G N -1.671 107.040 108.800 -0.148 0.000 3.042 23 G HA2 0.194 4.183 3.960 0.049 0.000 0.212 23 G HA3 0.194 4.183 3.960 0.049 0.000 0.212 23 G C 0.700 175.572 174.900 -0.047 0.000 1.166 23 G CA 0.329 45.380 45.100 -0.081 0.000 0.767 23 G HN 0.469 nan 8.290 nan 0.000 0.546 24 G N -1.050 107.728 108.800 -0.038 0.000 2.163 24 G HA2 -0.221 3.769 3.960 0.049 0.000 0.213 24 G HA3 -0.221 3.769 3.960 0.049 0.000 0.213 24 G C 0.179 175.080 174.900 0.003 0.000 0.991 24 G CA -0.066 45.025 45.100 -0.015 0.000 0.653 24 G HN 0.636 nan 8.290 nan 0.000 0.518 25 V N 1.160 121.079 119.914 0.009 0.000 2.421 25 V HA 0.235 4.385 4.120 0.049 0.000 0.271 25 V C 1.588 177.703 176.094 0.034 0.000 1.031 25 V CA 0.936 63.252 62.300 0.027 0.000 1.032 25 V CB 1.110 32.953 31.823 0.033 0.000 1.009 25 V HN 0.375 nan 8.190 nan 0.000 0.477 26 K N 2.925 123.348 120.400 0.038 0.000 2.228 26 K HA 0.025 4.374 4.320 0.049 0.000 0.202 26 K C 0.973 177.603 176.600 0.049 0.000 1.051 26 K CA 0.605 56.917 56.287 0.041 0.000 0.960 26 K CB -0.012 32.509 32.500 0.036 0.000 0.743 26 K HN 0.545 nan 8.250 nan 0.000 0.458 27 N N 0.583 119.318 118.700 0.057 0.000 2.804 27 N HA 0.298 5.068 4.740 0.049 0.000 0.251 27 N C -1.907 173.647 175.510 0.074 0.000 1.250 27 N CA -0.314 52.775 53.050 0.066 0.000 0.820 27 N CB 0.849 39.380 38.487 0.074 0.000 1.156 27 N HN 0.066 nan 8.380 nan 0.000 0.512 28 A N 1.659 124.515 122.820 0.059 0.000 2.318 28 A HA 0.719 5.069 4.320 0.049 0.000 0.324 28 A C -0.744 176.862 177.584 0.036 0.000 1.170 28 A CA -0.509 51.561 52.037 0.056 0.000 0.810 28 A CB 1.084 20.105 19.000 0.035 0.000 1.198 28 A HN 0.227 nan 8.150 nan 0.000 0.484 29 V N 3.318 123.255 119.914 0.038 0.000 2.487 29 V HA 0.354 4.503 4.120 0.049 0.000 0.298 29 V C -0.737 175.330 176.094 -0.045 0.000 1.028 29 V CA -0.478 61.780 62.300 -0.070 0.000 0.860 29 V CB 1.466 33.158 31.823 -0.218 0.000 0.991 29 V HN 0.809 nan 8.190 nan 0.000 0.427 30 L N 6.041 127.244 121.223 -0.034 0.000 2.255 30 L HA 0.584 4.953 4.340 0.049 0.000 0.289 30 L C -0.806 176.033 176.870 -0.052 0.000 1.046 30 L CA 0.282 55.176 54.840 0.091 0.000 0.816 30 L CB 0.250 42.443 42.059 0.223 0.000 1.197 30 L HN 0.440 nan 8.230 nan 0.000 0.427 31 F N 3.926 123.839 119.950 -0.062 0.000 2.424 31 F HA 0.519 5.075 4.527 0.049 0.000 0.356 31 F C 0.385 176.147 175.800 -0.063 0.000 1.110 31 F CA -0.247 57.657 58.000 -0.161 0.000 1.161 31 F CB 1.071 39.964 39.000 -0.179 0.000 1.115 31 F HN 0.470 nan 8.300 nan 0.000 0.507 32 E N 2.560 122.786 120.200 0.044 0.000 2.278 32 E HA 0.288 4.667 4.350 0.049 0.000 0.272 32 E C 0.112 176.764 176.600 0.087 0.000 0.890 32 E CA -0.655 55.827 56.400 0.136 0.000 0.770 32 E CB 1.478 31.363 29.700 0.310 0.000 1.212 32 E HN 0.464 nan 8.360 nan 0.000 0.415 33 K N 1.883 122.329 120.400 0.078 0.000 2.074 33 K HA -0.051 4.299 4.320 0.049 0.000 0.209 33 K C 0.855 177.490 176.600 0.058 0.000 1.048 33 K CA 1.836 58.157 56.287 0.055 0.000 0.926 33 K CB 0.052 32.576 32.500 0.040 0.000 0.713 33 K HN 0.576 nan 8.250 nan 0.000 0.444 34 G N -0.630 108.214 108.800 0.073 0.000 3.253 34 G HA2 0.313 4.303 3.960 0.049 0.000 0.175 34 G HA3 0.313 4.303 3.960 0.049 0.000 0.175 34 G C -1.240 173.711 174.900 0.086 0.000 1.098 34 G CA -0.677 44.462 45.100 0.065 0.000 0.790 34 G HN 0.062 nan 8.290 nan 0.000 0.648 35 M N 2.079 121.702 119.600 0.039 0.000 2.211 35 M HA 0.380 4.890 4.480 0.049 0.000 0.356 35 M C -2.125 174.183 176.300 0.014 0.000 1.216 35 M CA -1.309 53.996 55.300 0.009 0.000 1.134 35 M CB 1.602 34.192 32.600 -0.016 0.000 1.564 35 M HN 0.170 nan 8.290 nan 0.000 0.463 36 P HA 0.391 nan 4.420 nan 0.000 0.288 36 P C 0.190 177.473 177.300 -0.029 0.000 1.291 36 P CA 0.423 63.536 63.100 0.021 0.000 0.766 36 P CB 0.461 32.194 31.700 0.055 0.000 1.242 37 G N -2.685 106.074 108.800 -0.068 0.000 2.491 37 G HA2 0.163 4.153 3.960 0.049 0.000 0.203 37 G HA3 0.163 4.153 3.960 0.049 0.000 0.203 37 G C 0.575 175.401 174.900 -0.122 0.000 1.052 37 G CA 0.244 45.256 45.100 -0.147 0.000 0.675 37 G HN 1.009 nan 8.290 nan 0.000 0.504 38 G N -0.011 108.759 108.800 -0.049 0.000 2.598 38 G HA2 -0.155 3.834 3.960 0.049 0.000 0.244 38 G HA3 -0.155 3.834 3.960 0.049 0.000 0.244 38 G C 0.661 175.557 174.900 -0.007 0.000 1.302 38 G CA 1.049 46.136 45.100 -0.022 0.000 0.903 38 G HN 1.164 nan 8.290 nan 0.000 0.575 39 Q N -1.015 118.796 119.800 0.018 0.000 2.135 39 Q HA -0.115 4.254 4.340 0.049 0.000 0.204 39 Q C 2.710 178.744 176.000 0.057 0.000 0.981 39 Q CA 1.710 57.544 55.803 0.051 0.000 0.856 39 Q CB -0.124 28.664 28.738 0.083 0.000 0.902 39 Q HN 0.554 nan 8.270 nan 0.000 0.425 40 I N 0.965 121.549 120.570 0.022 0.000 2.567 40 I HA -0.227 3.972 4.170 0.049 0.000 0.257 40 I C 2.217 178.353 176.117 0.031 0.000 1.184 40 I CA 1.687 62.996 61.300 0.016 0.000 1.451 40 I CB -0.422 37.565 38.000 -0.022 0.000 1.089 40 I HN 0.282 nan 8.210 nan 0.000 0.441 41 T N -2.755 111.813 114.554 0.024 0.000 2.977 41 T HA -0.029 4.351 4.350 0.049 0.000 0.271 41 T C 1.845 176.580 174.700 0.059 0.000 1.105 41 T CA 0.829 62.948 62.100 0.030 0.000 1.116 41 T CB -1.083 67.789 68.868 0.006 0.000 0.878 41 T HN 0.402 nan 8.240 nan 0.000 0.509 42 G N 0.517 109.373 108.800 0.093 0.000 2.985 42 G HA2 0.229 4.218 3.960 0.049 0.000 0.209 42 G HA3 0.229 4.218 3.960 0.049 0.000 0.209 42 G C 0.436 175.459 174.900 0.205 0.000 1.165 42 G CA -0.016 45.184 45.100 0.166 0.000 0.776 42 G HN 0.592 nan 8.290 nan 0.000 0.541 43 S N -0.151 115.613 115.700 0.107 0.000 2.541 43 S HA 0.389 4.889 4.470 0.049 0.000 0.283 43 S C 1.701 176.314 174.600 0.022 0.000 1.196 43 S CA 0.241 58.466 58.200 0.041 0.000 1.062 43 S CB 1.506 64.706 63.200 -0.001 0.000 1.009 43 S HN 0.288 nan 8.310 nan 0.000 0.502 44 S N 2.952 118.647 115.700 -0.008 0.000 2.496 44 S HA 0.241 4.741 4.470 0.049 0.000 0.224 44 S C 0.174 174.761 174.600 -0.021 0.000 0.996 44 S CA 0.079 58.275 58.200 -0.007 0.000 0.927 44 S CB -0.249 62.938 63.200 -0.021 0.000 0.774 44 S HN 0.784 nan 8.310 nan 0.000 0.524 45 E N 0.038 120.215 120.200 -0.039 0.000 2.347 45 E HA 0.466 4.845 4.350 0.049 0.000 0.285 45 E C -1.830 174.734 176.600 -0.060 0.000 0.925 45 E CA -0.360 56.014 56.400 -0.044 0.000 0.779 45 E CB 2.246 31.908 29.700 -0.065 0.000 1.233 45 E HN 0.374 nan 8.360 nan 0.000 0.414 46 I N 2.215 122.738 120.570 -0.079 0.000 2.498 46 I HA 0.253 4.453 4.170 0.049 0.000 0.290 46 I C 0.172 176.229 176.117 -0.099 0.000 1.032 46 I CA -0.191 61.024 61.300 -0.142 0.000 1.073 46 I CB 1.030 38.825 38.000 -0.342 0.000 1.251 46 I HN 0.703 nan 8.210 nan 0.000 0.426 47 E N 4.011 124.174 120.200 -0.062 0.000 2.676 47 E HA 0.083 4.463 4.350 0.049 0.000 0.225 47 E C -0.372 176.224 176.600 -0.006 0.000 0.944 47 E CA -0.186 56.204 56.400 -0.017 0.000 1.156 47 E CB 0.097 29.796 29.700 -0.001 0.000 1.117 47 E HN 0.670 nan 8.360 nan 0.000 0.523 48 N N 0.633 119.325 118.700 -0.012 0.000 2.238 48 N HA -0.021 4.749 4.740 0.049 0.000 0.222 48 N C -0.923 174.619 175.510 0.055 0.000 1.133 48 N CA -0.482 52.571 53.050 0.006 0.000 0.854 48 N CB -0.385 38.101 38.487 -0.002 0.000 1.041 48 N HN 0.139 nan 8.380 nan 0.000 0.510 49 Y N 2.642 122.912 120.300 -0.050 0.000 2.486 49 Y HA 0.389 4.968 4.550 0.049 0.000 0.348 49 Y C -2.229 173.729 175.900 0.096 0.000 1.000 49 Y CA -2.411 55.717 58.100 0.046 0.000 1.253 49 Y CB 0.633 39.156 38.460 0.105 0.000 1.140 49 Y HN 0.012 nan 8.280 nan 0.000 0.526 50 P HA 0.133 nan 4.420 nan 0.000 0.261 50 P C 0.585 177.798 177.300 -0.144 0.000 1.183 50 P CA 1.667 64.651 63.100 -0.194 0.000 0.761 50 P CB 0.561 32.128 31.700 -0.222 0.000 0.785 51 G N 1.595 110.388 108.800 -0.012 0.000 2.194 51 G HA2 -0.197 3.793 3.960 0.049 0.000 0.236 51 G HA3 -0.197 3.793 3.960 0.049 0.000 0.236 51 G C -0.052 174.922 174.900 0.124 0.000 0.987 51 G CA -0.236 44.886 45.100 0.037 0.000 0.635 51 G HN 0.532 nan 8.290 nan 0.000 0.520 52 V N 2.672 122.718 119.914 0.219 0.000 2.277 52 V HA 0.362 4.511 4.120 0.049 0.000 0.269 52 V C 1.419 177.624 176.094 0.185 0.000 1.036 52 V CA 0.345 62.808 62.300 0.272 0.000 0.821 52 V CB 1.130 33.266 31.823 0.522 0.000 1.052 52 V HN 0.585 nan 8.190 nan 0.000 0.462 53 K N 2.761 123.235 120.400 0.122 0.000 2.296 53 K HA 0.065 4.415 4.320 0.049 0.000 0.200 53 K C 0.241 176.891 176.600 0.083 0.000 1.048 53 K CA 0.464 56.801 56.287 0.083 0.000 0.966 53 K CB 0.451 32.985 32.500 0.057 0.000 0.754 53 K HN 0.541 nan 8.250 nan 0.000 0.466 54 E N 1.652 121.913 120.200 0.103 0.000 2.289 54 E HA 0.145 4.524 4.350 0.049 0.000 0.278 54 E C -1.096 175.563 176.600 0.099 0.000 1.032 54 E CA -0.420 56.035 56.400 0.091 0.000 0.854 54 E CB 1.787 31.542 29.700 0.093 0.000 1.046 54 E HN -0.035 nan 8.360 nan 0.000 0.409 55 V N 4.660 124.615 119.914 0.068 0.000 2.432 55 V HA 0.386 4.535 4.120 0.049 0.000 0.271 55 V C 0.107 176.234 176.094 0.056 0.000 1.046 55 V CA -0.353 61.979 62.300 0.053 0.000 0.945 55 V CB 0.332 32.173 31.823 0.030 0.000 0.992 55 V HN 0.547 nan 8.190 nan 0.000 0.471 56 V N 1.957 121.912 119.914 0.067 0.000 3.202 56 V HA 0.785 4.935 4.120 0.049 0.000 0.306 56 V C -0.009 176.124 176.094 0.064 0.000 1.283 56 V CA -0.696 61.649 62.300 0.075 0.000 1.065 56 V CB 1.828 33.722 31.823 0.117 0.000 1.079 56 V HN 0.809 nan 8.190 nan 0.000 0.448 57 S N 0.591 116.328 115.700 0.062 0.000 2.576 57 S HA 0.369 4.869 4.470 0.049 0.000 0.272 57 S C 1.439 176.091 174.600 0.087 0.000 1.352 57 S CA 0.288 58.520 58.200 0.052 0.000 1.021 57 S CB 0.730 63.959 63.200 0.047 0.000 0.887 57 S HN 2.066 nan 8.310 nan 0.000 0.542 58 G N 0.747 109.583 108.800 0.059 0.000 2.440 58 G HA2 -0.184 3.805 3.960 0.049 0.000 0.218 58 G HA3 -0.184 3.805 3.960 0.049 0.000 0.218 58 G C 1.175 176.145 174.900 0.116 0.000 1.154 58 G CA 0.938 46.087 45.100 0.082 0.000 0.767 58 G HN 0.680 nan 8.290 nan 0.000 0.552 59 L N 0.873 122.139 121.223 0.072 0.000 2.017 59 L HA -0.027 4.343 4.340 0.049 0.000 0.208 59 L C 2.165 179.070 176.870 0.058 0.000 1.073 59 L CA 2.231 57.099 54.840 0.046 0.000 0.745 59 L CB -0.447 41.631 42.059 0.032 0.000 0.894 59 L HN 0.094 nan 8.230 nan 0.000 0.432 60 D N -1.210 119.239 120.400 0.083 0.000 2.144 60 D HA -0.217 4.452 4.640 0.049 0.000 0.200 60 D C 1.980 178.354 176.300 0.122 0.000 0.978 60 D CA 1.266 55.316 54.000 0.085 0.000 0.833 60 D CB -0.322 40.529 40.800 0.083 0.000 0.961 60 D HN 0.403 nan 8.370 nan 0.000 0.470 61 F N 0.930 120.896 119.950 0.028 0.000 2.161 61 F HA -0.176 4.382 4.527 0.052 0.000 0.300 61 F C 1.945 177.802 175.800 0.095 0.000 1.089 61 F CA 1.205 59.241 58.000 0.059 0.000 1.282 61 F CB -0.036 38.975 39.000 0.018 0.000 1.010 61 F HN -0.166 nan 8.300 nan 0.000 0.485 62 M N 0.091 119.619 119.600 -0.119 0.000 2.506 62 M HA -0.077 4.432 4.480 0.049 0.000 0.260 62 M C 2.120 178.382 176.300 -0.065 0.000 1.104 62 M CA 0.744 55.831 55.300 -0.355 0.000 1.112 62 M CB -1.203 31.198 32.600 -0.332 0.000 1.401 62 M HN 0.328 nan 8.290 nan 0.000 0.473 63 Q N 1.578 121.376 119.800 -0.004 0.000 2.045 63 Q HA -0.153 4.217 4.340 0.049 0.000 0.206 63 Q C -0.963 175.072 176.000 0.058 0.000 0.991 63 Q CA 1.987 57.802 55.803 0.020 0.000 0.851 63 Q CB -1.245 27.502 28.738 0.014 0.000 0.911 63 Q HN 0.274 nan 8.270 nan 0.000 0.418 64 P HA -0.098 nan 4.420 nan 0.000 0.230 64 P C 0.590 177.939 177.300 0.082 0.000 1.158 64 P CA 0.764 63.888 63.100 0.041 0.000 0.769 64 P CB -0.624 31.063 31.700 -0.021 0.000 0.807 65 W N 0.640 121.860 121.300 -0.133 0.000 2.374 65 W HA -0.065 4.624 4.660 0.047 0.000 0.288 65 W C 2.472 179.003 176.519 0.020 0.000 1.218 65 W CA 0.767 58.065 57.345 -0.079 0.000 1.245 65 W CB -1.274 28.119 29.460 -0.112 0.000 1.126 65 W HN -0.005 nan 8.180 nan 0.000 0.545 66 Q N 0.304 120.254 119.800 0.250 0.000 2.002 66 Q HA -0.225 4.145 4.340 0.049 0.000 0.204 66 Q C 2.092 178.215 176.000 0.206 0.000 0.988 66 Q CA 1.756 57.683 55.803 0.207 0.000 0.843 66 Q CB -1.143 27.608 28.738 0.023 0.000 0.908 66 Q HN 0.365 nan 8.270 nan 0.000 0.420 67 E N 0.855 121.102 120.200 0.079 0.000 2.077 67 E HA -0.207 4.173 4.350 0.049 0.000 0.193 67 E C 1.951 178.563 176.600 0.021 0.000 0.989 67 E CA 1.212 57.630 56.400 0.030 0.000 0.800 67 E CB 0.045 29.730 29.700 -0.024 0.000 0.746 67 E HN 0.423 nan 8.360 nan 0.000 0.452 68 Q N -0.141 119.667 119.800 0.014 0.000 2.020 68 Q HA -0.140 4.230 4.340 0.049 0.000 0.202 68 Q C 2.359 178.376 176.000 0.027 0.000 0.982 68 Q CA 2.016 57.802 55.803 -0.029 0.000 0.838 68 Q CB -0.149 28.552 28.738 -0.060 0.000 0.899 68 Q HN 0.381 nan 8.270 nan 0.000 0.423 69 C N -0.117 119.242 119.300 0.098 0.000 2.448 69 C HA -0.004 4.486 4.460 0.049 0.000 0.280 69 C C 1.930 176.863 174.990 -0.094 0.000 1.398 69 C CA 0.042 59.096 59.018 0.059 0.000 1.774 69 C CB -1.043 26.740 27.740 0.070 0.000 1.888 69 C HN 0.464 nan 8.230 nan 0.000 0.519 70 F N 0.416 120.367 119.950 0.001 0.000 2.765 70 F HA 0.161 4.718 4.527 0.049 0.000 0.302 70 F C 2.301 178.023 175.800 -0.130 0.000 1.111 70 F CA 0.225 58.206 58.000 -0.032 0.000 1.359 70 F CB -0.480 38.491 39.000 -0.047 0.000 1.097 70 F HN 0.074 nan 8.300 nan 0.000 0.577 71 R N -0.119 120.265 120.500 -0.193 0.000 2.193 71 R HA -0.119 4.250 4.340 0.049 0.000 0.229 71 R C 0.581 176.469 176.300 -0.686 0.000 1.110 71 R CA 1.351 57.117 56.100 -0.557 0.000 0.988 71 R CB -0.203 29.509 30.300 -0.980 0.000 0.871 71 R HN 0.261 nan 8.270 nan 0.000 0.458 72 F N -1.559 118.382 119.950 -0.015 0.000 2.668 72 F HA 0.371 4.927 4.527 0.049 0.000 0.301 72 F C 1.151 176.941 175.800 -0.017 0.000 1.106 72 F CA 0.258 58.240 58.000 -0.030 0.000 1.289 72 F CB 1.605 40.567 39.000 -0.063 0.000 1.006 72 F HN 0.135 nan 8.300 nan 0.000 0.535 73 G N 0.517 109.374 108.800 0.095 0.000 2.192 73 G HA2 -0.218 3.772 3.960 0.049 0.000 0.193 73 G HA3 -0.218 3.772 3.960 0.049 0.000 0.193 73 G C -0.088 174.862 174.900 0.083 0.000 0.999 73 G CA -0.587 44.564 45.100 0.085 0.000 0.659 73 G HN 0.181 nan 8.290 nan 0.000 0.503 74 L N 1.334 122.583 121.223 0.043 0.000 2.514 74 L HA 0.546 4.915 4.340 0.049 0.000 0.280 74 L C 0.543 177.513 176.870 0.168 0.000 1.223 74 L CA 0.615 55.435 54.840 -0.034 0.000 0.864 74 L CB 0.364 42.169 42.059 -0.422 0.000 1.118 74 L HN 0.248 nan 8.230 nan 0.000 0.494 75 K N 2.617 123.107 120.400 0.150 0.000 2.156 75 K HA 0.426 4.775 4.320 0.049 0.000 0.250 75 K C -1.237 175.542 176.600 0.298 0.000 0.955 75 K CA -0.836 55.575 56.287 0.208 0.000 0.855 75 K CB 1.377 33.922 32.500 0.075 0.000 1.101 75 K HN 0.574 nan 8.250 nan 0.000 0.434 76 H N 0.916 120.061 119.070 0.125 0.000 2.529 76 H HA 0.305 4.891 4.556 0.049 0.000 0.348 76 H C -1.084 174.148 175.328 -0.160 0.000 1.152 76 H CA -0.376 55.690 56.048 0.030 0.000 1.202 76 H CB 1.241 31.000 29.762 -0.004 0.000 1.562 76 H HN 0.336 nan 8.280 nan 0.000 0.515 77 E N 4.243 123.954 120.200 -0.815 0.000 2.220 77 E HA 0.099 4.478 4.350 0.049 0.000 0.256 77 E C -0.768 175.368 176.600 -0.774 0.000 0.881 77 E CA -0.592 55.362 56.400 -0.743 0.000 0.766 77 E CB 1.667 30.701 29.700 -1.109 0.000 1.187 77 E HN 0.657 nan 8.360 nan 0.000 0.419 78 M N 3.982 123.317 119.600 -0.441 0.000 2.497 78 M HA 0.148 4.658 4.480 0.049 0.000 0.336 78 M C -0.818 175.441 176.300 -0.068 0.000 1.378 78 M CA 0.184 55.358 55.300 -0.210 0.000 1.375 78 M CB -0.291 32.305 32.600 -0.006 0.000 1.337 78 M HN 0.451 nan 8.290 nan 0.000 0.461 79 T N 1.140 115.674 114.554 -0.033 0.000 2.853 79 T HA 0.727 5.107 4.350 0.049 0.000 0.311 79 T C -1.000 173.749 174.700 0.081 0.000 1.307 79 T CA -0.978 61.159 62.100 0.061 0.000 1.019 79 T CB 1.580 70.530 68.868 0.137 0.000 1.264 79 T HN 0.550 nan 8.240 nan 0.000 0.497 80 A N 2.135 125.001 122.820 0.075 0.000 2.260 80 A HA 0.650 4.999 4.320 0.049 0.000 0.312 80 A C 0.240 177.854 177.584 0.049 0.000 1.321 80 A CA -0.667 51.403 52.037 0.054 0.000 0.928 80 A CB -0.058 18.965 19.000 0.039 0.000 1.158 80 A HN 0.955 nan 8.150 nan 0.000 0.542 81 V N 3.577 123.501 119.914 0.017 0.000 2.521 81 V HA -0.016 4.134 4.120 0.049 0.000 0.286 81 V C 1.467 177.551 176.094 -0.017 0.000 1.034 81 V CA 0.553 62.831 62.300 -0.036 0.000 1.045 81 V CB 0.942 32.681 31.823 -0.140 0.000 0.974 81 V HN 1.133 nan 8.190 nan 0.000 0.480 82 Q N 4.613 124.412 119.800 -0.002 0.000 2.226 82 Q HA 0.158 4.528 4.340 0.049 0.000 0.199 82 Q C 1.021 177.017 176.000 -0.007 0.000 0.945 82 Q CA 0.536 56.341 55.803 0.003 0.000 0.861 82 Q CB 0.547 29.296 28.738 0.018 0.000 0.953 82 Q HN 0.723 nan 8.270 nan 0.000 0.490 83 R N -0.260 120.234 120.500 -0.010 0.000 2.668 83 R HA 0.480 4.850 4.340 0.049 0.000 0.272 83 R C -1.993 174.297 176.300 -0.015 0.000 1.019 83 R CA -0.504 55.590 56.100 -0.009 0.000 0.894 83 R CB 2.308 32.612 30.300 0.006 0.000 1.228 83 R HN 0.013 nan 8.270 nan 0.000 0.460 84 V N 2.529 122.437 119.914 -0.009 0.000 2.448 84 V HA 0.535 4.685 4.120 0.049 0.000 0.295 84 V C -0.541 175.595 176.094 0.070 0.000 1.025 84 V CA -0.486 61.826 62.300 0.020 0.000 0.859 84 V CB 1.808 33.619 31.823 -0.020 0.000 0.988 84 V HN 0.809 nan 8.190 nan 0.000 0.431 85 S N 2.956 118.721 115.700 0.107 0.000 2.599 85 S HA 0.649 5.148 4.470 0.049 0.000 0.294 85 S C -0.738 173.892 174.600 0.049 0.000 1.094 85 S CA -0.856 57.386 58.200 0.069 0.000 0.931 85 S CB 2.090 65.300 63.200 0.016 0.000 1.093 85 S HN 0.687 nan 8.310 nan 0.000 0.488 86 K N 1.732 122.080 120.400 -0.085 0.000 2.201 86 K HA 0.516 4.866 4.320 0.049 0.000 0.278 86 K C -0.986 175.416 176.600 -0.331 0.000 1.027 86 K CA -0.340 55.732 56.287 -0.358 0.000 0.909 86 K CB 0.652 32.950 32.500 -0.337 0.000 1.062 86 K HN 0.335 nan 8.250 nan 0.000 0.465 87 K N 4.556 124.651 120.400 -0.508 0.000 2.579 87 K HA 0.319 4.668 4.320 0.049 0.000 0.250 87 K C -0.891 175.332 176.600 -0.627 0.000 0.952 87 K CA -0.208 55.788 56.287 -0.485 0.000 0.857 87 K CB 0.397 32.635 32.500 -0.437 0.000 1.123 87 K HN 0.799 nan 8.250 nan 0.000 0.433 88 D N 1.562 121.770 120.400 -0.320 0.000 3.845 88 D HA -0.229 4.441 4.640 0.049 0.000 0.144 88 D C -0.354 175.818 176.300 -0.213 0.000 0.889 88 D CA 1.886 55.771 54.000 -0.193 0.000 1.096 88 D CB -1.008 39.748 40.800 -0.073 0.000 0.515 88 D HN 0.527 nan 8.370 nan 0.000 0.525 89 S N 1.515 117.160 115.700 -0.091 0.000 2.552 89 S HA 0.132 4.632 4.470 0.049 0.000 0.246 89 S C 0.330 174.933 174.600 0.005 0.000 1.019 89 S CA -0.299 57.875 58.200 -0.044 0.000 1.045 89 S CB -0.191 63.044 63.200 0.060 0.000 0.784 89 S HN 0.469 nan 8.310 nan 0.000 0.453 90 H N -1.304 117.653 119.070 -0.189 0.000 3.048 90 H HA 0.650 5.236 4.556 0.049 0.000 0.296 90 H C -1.679 173.376 175.328 -0.456 0.000 1.508 90 H CA -1.095 54.863 56.048 -0.149 0.000 1.250 90 H CB 0.413 30.202 29.762 0.045 0.000 1.896 90 H HN 0.064 nan 8.280 nan 0.000 0.604 91 F N -0.151 119.897 119.950 0.163 0.000 2.546 91 F HA 0.493 5.050 4.527 0.050 0.000 0.320 91 F C -0.211 175.680 175.800 0.151 0.000 1.076 91 F CA -0.988 57.051 58.000 0.066 0.000 0.928 91 F CB 2.428 41.459 39.000 0.052 0.000 1.189 91 F HN 0.217 nan 8.300 nan 0.000 0.465 92 V N 4.071 124.120 119.914 0.225 0.000 2.448 92 V HA 0.457 4.607 4.120 0.049 0.000 0.295 92 V C -0.326 175.856 176.094 0.147 0.000 1.025 92 V CA -0.674 61.737 62.300 0.185 0.000 0.859 92 V CB 1.695 33.581 31.823 0.105 0.000 0.988 92 V HN 0.526 nan 8.190 nan 0.000 0.431 93 I N 5.830 126.488 120.570 0.147 0.000 2.382 93 I HA 0.375 4.575 4.170 0.049 0.000 0.285 93 I C -0.718 175.479 176.117 0.134 0.000 1.007 93 I CA -0.583 60.748 61.300 0.052 0.000 1.142 93 I CB 1.691 39.618 38.000 -0.120 0.000 1.289 93 I HN 0.407 nan 8.210 nan 0.000 0.453 94 L N 7.328 128.597 121.223 0.077 0.000 2.264 94 L HA 0.750 5.120 4.340 0.049 0.000 0.289 94 L C 0.161 177.088 176.870 0.096 0.000 1.044 94 L CA 0.074 54.971 54.840 0.096 0.000 0.807 94 L CB 1.036 43.128 42.059 0.054 0.000 1.192 94 L HN 0.659 nan 8.230 nan 0.000 0.425 95 A N 3.984 126.905 122.820 0.168 0.000 2.279 95 A HA 0.454 4.804 4.320 0.049 0.000 0.303 95 A C 0.900 178.544 177.584 0.101 0.000 1.108 95 A CA -0.467 51.665 52.037 0.158 0.000 0.830 95 A CB 0.392 19.569 19.000 0.294 0.000 1.106 95 A HN 0.808 nan 8.150 nan 0.000 0.493 96 E N 0.793 121.040 120.200 0.077 0.000 2.204 96 E HA -0.192 4.187 4.350 0.049 0.000 0.195 96 E C 0.853 177.485 176.600 0.054 0.000 0.990 96 E CA 1.563 57.995 56.400 0.053 0.000 0.821 96 E CB -0.103 29.621 29.700 0.041 0.000 0.750 96 E HN 0.842 nan 8.360 nan 0.000 0.477 97 D N -0.837 119.606 120.400 0.072 0.000 2.363 97 D HA -0.019 4.650 4.640 0.049 0.000 0.220 97 D C 1.390 177.721 176.300 0.051 0.000 0.994 97 D CA 1.023 55.060 54.000 0.062 0.000 0.890 97 D CB 0.082 40.927 40.800 0.075 0.000 0.906 97 D HN 0.206 nan 8.370 nan 0.000 0.530 98 G N -0.213 108.620 108.800 0.056 0.000 2.218 98 G HA2 -0.250 3.739 3.960 0.049 0.000 0.216 98 G HA3 -0.250 3.739 3.960 0.049 0.000 0.216 98 G C 0.150 175.064 174.900 0.022 0.000 0.994 98 G CA -0.090 45.031 45.100 0.035 0.000 0.637 98 G HN 0.435 nan 8.290 nan 0.000 0.505 99 K N 1.662 122.083 120.400 0.035 0.000 2.295 99 K HA 0.499 4.848 4.320 0.049 0.000 0.270 99 K C 0.455 177.033 176.600 -0.037 0.000 1.011 99 K CA 0.769 57.025 56.287 -0.053 0.000 0.953 99 K CB 0.721 33.175 32.500 -0.077 0.000 0.956 99 K HN 0.377 nan 8.250 nan 0.000 0.477 100 T N -0.554 113.891 114.554 -0.182 0.000 2.863 100 T HA 0.639 5.018 4.350 0.049 0.000 0.285 100 T C -0.624 173.915 174.700 -0.268 0.000 1.009 100 T CA -0.841 61.217 62.100 -0.069 0.000 0.989 100 T CB 0.512 69.376 68.868 -0.008 0.000 1.004 100 T HN 0.254 nan 8.240 nan 0.000 0.455 101 F N 0.051 120.061 119.950 0.101 0.000 2.577 101 F HA 0.606 5.163 4.527 0.050 0.000 0.318 101 F C 0.441 176.322 175.800 0.134 0.000 1.065 101 F CA -1.036 57.049 58.000 0.142 0.000 0.929 101 F CB 2.180 41.327 39.000 0.246 0.000 1.237 101 F HN 0.589 nan 8.300 nan 0.000 0.468 102 E N 1.062 121.455 120.200 0.321 0.000 2.212 102 E HA 0.796 5.175 4.350 0.049 0.000 0.268 102 E C -1.253 175.514 176.600 0.278 0.000 0.902 102 E CA -1.103 55.460 56.400 0.272 0.000 0.779 102 E CB 2.502 32.288 29.700 0.144 0.000 1.172 102 E HN 0.660 nan 8.360 nan 0.000 0.409 103 A N 2.166 125.182 122.820 0.326 0.000 2.486 103 A HA 0.333 4.683 4.320 0.049 0.000 0.300 103 A C 0.236 178.069 177.584 0.414 0.000 1.048 103 A CA -0.656 51.569 52.037 0.313 0.000 0.696 103 A CB 1.332 20.489 19.000 0.262 0.000 1.278 103 A HN 0.604 nan 8.150 nan 0.000 0.405 104 K N 0.424 121.033 120.400 0.348 0.000 2.097 104 K HA -0.001 4.348 4.320 0.049 0.000 0.205 104 K C 0.688 177.624 176.600 0.560 0.000 1.050 104 K CA 1.725 58.262 56.287 0.417 0.000 0.938 104 K CB -0.067 32.621 32.500 0.313 0.000 0.718 104 K HN 0.828 nan 8.250 nan 0.000 0.442 105 S N -0.582 115.351 115.700 0.390 0.000 2.588 105 S HA 0.594 5.094 4.470 0.049 0.000 0.275 105 S C -0.785 173.786 174.600 -0.048 0.000 1.130 105 S CA -1.040 57.290 58.200 0.217 0.000 0.855 105 S CB 2.411 65.805 63.200 0.324 0.000 1.116 105 S HN -0.153 nan 8.310 nan 0.000 0.472 106 V N 1.747 121.477 119.914 -0.305 0.000 2.686 106 V HA 0.512 4.662 4.120 0.049 0.000 0.306 106 V C -1.004 175.029 176.094 -0.102 0.000 1.065 106 V CA -0.636 61.481 62.300 -0.306 0.000 0.894 106 V CB 1.728 33.163 31.823 -0.648 0.000 1.004 106 V HN 0.937 nan 8.190 nan 0.000 0.424 107 I N 5.244 125.806 120.570 -0.013 0.000 2.362 107 I HA 0.426 4.625 4.170 0.049 0.000 0.289 107 I C -0.577 175.538 176.117 -0.003 0.000 0.994 107 I CA -0.566 60.761 61.300 0.044 0.000 1.158 107 I CB 1.547 39.583 38.000 0.060 0.000 1.315 107 I HN 0.342 nan 8.210 nan 0.000 0.451 108 I N 5.954 126.517 120.570 -0.012 0.000 2.337 108 I HA 0.280 4.479 4.170 0.049 0.000 0.291 108 I C 0.795 176.925 176.117 0.021 0.000 1.046 108 I CA 0.100 61.391 61.300 -0.016 0.000 1.324 108 I CB 0.974 38.954 38.000 -0.033 0.000 1.409 108 I HN 0.683 nan 8.210 nan 0.000 0.494 109 A N 4.018 126.856 122.820 0.031 0.000 2.806 109 A HA 0.262 4.612 4.320 0.049 0.000 0.266 109 A C 1.045 178.659 177.584 0.051 0.000 0.926 109 A CA -0.221 51.846 52.037 0.050 0.000 1.068 109 A CB -0.337 18.701 19.000 0.064 0.000 1.189 109 A HN 0.701 nan 8.150 nan 0.000 0.481 110 T N -3.384 111.193 114.554 0.039 0.000 3.129 110 T HA 0.418 4.797 4.350 0.049 0.000 0.251 110 T C 1.461 176.185 174.700 0.041 0.000 1.117 110 T CA 1.047 63.167 62.100 0.034 0.000 1.034 110 T CB -0.212 68.666 68.868 0.016 0.000 0.968 110 T HN 1.862 nan 8.240 nan 0.000 0.526 111 G N 0.872 109.709 108.800 0.062 0.000 2.582 111 G HA2 0.224 4.214 3.960 0.049 0.000 0.288 111 G HA3 0.224 4.214 3.960 0.049 0.000 0.288 111 G C 0.178 175.132 174.900 0.090 0.000 1.247 111 G CA -0.222 44.932 45.100 0.090 0.000 0.972 111 G HN 1.585 nan 8.290 nan 0.000 0.557 112 G N -2.592 106.248 108.800 0.066 0.000 2.427 112 G HA2 0.747 4.737 3.960 0.049 0.000 0.306 112 G HA3 0.747 4.737 3.960 0.049 0.000 0.306 112 G C -0.812 173.945 174.900 -0.238 0.000 1.280 112 G CA 0.907 45.939 45.100 -0.113 0.000 0.837 112 G HN 2.139 nan 8.290 nan 0.000 0.482 113 S N 0.003 115.310 115.700 -0.655 0.000 2.584 113 S HA 0.678 5.177 4.470 0.049 0.000 0.280 113 S C -3.144 171.195 174.600 -0.436 0.000 1.162 113 S CA -0.657 57.337 58.200 -0.344 0.000 0.951 113 S CB 2.113 65.195 63.200 -0.198 0.000 1.108 113 S HN 0.387 nan 8.310 nan 0.000 0.464 114 P HA 0.167 nan 4.420 nan 0.000 0.265 114 P C -0.810 176.505 177.300 0.025 0.000 1.193 114 P CA -0.047 63.126 63.100 0.122 0.000 0.765 114 P CB 0.269 32.138 31.700 0.281 0.000 0.823 115 K N 3.538 123.957 120.400 0.033 0.000 2.326 115 K HA 0.227 4.577 4.320 0.049 0.000 0.275 115 K C 0.652 177.265 176.600 0.022 0.000 1.018 115 K CA -0.171 56.117 56.287 0.003 0.000 0.962 115 K CB 0.688 33.200 32.500 0.020 0.000 0.953 115 K HN 0.391 nan 8.250 nan 0.000 0.475 116 R N 0.328 120.810 120.500 -0.029 0.000 2.782 116 R HA 0.189 4.559 4.340 0.049 0.000 0.258 116 R C 1.206 177.503 176.300 -0.004 0.000 1.055 116 R CA -0.383 55.695 56.100 -0.037 0.000 1.065 116 R CB 1.300 31.501 30.300 -0.164 0.000 1.172 116 R HN 0.798 nan 8.270 nan 0.000 0.510 117 T N -3.568 110.999 114.554 0.023 0.000 3.000 117 T HA 0.129 4.508 4.350 0.049 0.000 0.248 117 T C 1.308 176.028 174.700 0.035 0.000 1.034 117 T CA 0.550 62.679 62.100 0.049 0.000 1.060 117 T CB 0.264 69.192 68.868 0.101 0.000 0.983 117 T HN 0.841 nan 8.240 nan 0.000 0.482 118 G N 1.972 110.783 108.800 0.018 0.000 2.168 118 G HA2 -0.234 3.755 3.960 0.049 0.000 0.257 118 G HA3 -0.234 3.755 3.960 0.049 0.000 0.257 118 G C 0.109 175.036 174.900 0.044 0.000 0.997 118 G CA 0.263 45.371 45.100 0.013 0.000 0.708 118 G HN 0.723 nan 8.290 nan 0.000 0.520 119 I N 0.452 121.073 120.570 0.084 0.000 2.815 119 I HA 0.046 4.246 4.170 0.049 0.000 0.291 119 I C 1.311 177.483 176.117 0.092 0.000 1.209 119 I CA 0.157 61.516 61.300 0.099 0.000 1.431 119 I CB 0.600 38.695 38.000 0.157 0.000 1.351 119 I HN 0.154 nan 8.210 nan 0.000 0.585 120 K N 5.001 125.443 120.400 0.070 0.000 2.472 120 K HA 0.062 4.411 4.320 0.049 0.000 0.280 120 K C 0.981 177.648 176.600 0.111 0.000 1.028 120 K CA 1.026 57.353 56.287 0.067 0.000 1.045 120 K CB 0.101 32.630 32.500 0.048 0.000 0.902 120 K HN 0.941 nan 8.250 nan 0.000 0.478 121 G N 3.178 112.047 108.800 0.116 0.000 2.213 121 G HA2 -0.307 3.683 3.960 0.049 0.000 0.236 121 G HA3 -0.307 3.683 3.960 0.049 0.000 0.236 121 G C 0.789 175.834 174.900 0.241 0.000 0.991 121 G CA 0.418 45.640 45.100 0.204 0.000 0.629 121 G HN 0.795 nan 8.290 nan 0.000 0.517 122 E N 0.759 121.081 120.200 0.203 0.000 2.058 122 E HA -0.116 4.264 4.350 0.049 0.000 0.194 122 E C 2.503 179.243 176.600 0.234 0.000 0.997 122 E CA 1.779 58.334 56.400 0.259 0.000 0.801 122 E CB -0.175 29.645 29.700 0.199 0.000 0.746 122 E HN 0.530 nan 8.360 nan 0.000 0.450 123 S N 0.478 116.226 115.700 0.079 0.000 2.345 123 S HA -0.188 4.312 4.470 0.049 0.000 0.219 123 S C 1.885 176.505 174.600 0.032 0.000 1.031 123 S CA 1.277 59.487 58.200 0.017 0.000 0.984 123 S CB -0.322 62.840 63.200 -0.064 0.000 0.874 123 S HN 0.384 nan 8.310 nan 0.000 0.451 124 E N 0.399 120.549 120.200 -0.084 0.000 2.130 124 E HA -0.200 4.180 4.350 0.049 0.000 0.196 124 E C 0.874 177.288 176.600 -0.311 0.000 0.998 124 E CA 1.343 57.573 56.400 -0.284 0.000 0.806 124 E CB -0.167 29.200 29.700 -0.556 0.000 0.738 124 E HN 0.731 nan 8.360 nan 0.000 0.459 125 Y N -1.114 119.260 120.300 0.123 0.000 2.507 125 Y HA 0.130 4.710 4.550 0.050 0.000 0.254 125 Y C 0.213 176.194 175.900 0.134 0.000 1.171 125 Y CA -0.957 57.206 58.100 0.104 0.000 1.238 125 Y CB 0.155 38.662 38.460 0.079 0.000 1.148 125 Y HN 0.140 nan 8.280 nan 0.000 0.525 126 W N 2.361 123.706 121.300 0.076 0.000 2.443 126 W HA 0.144 4.836 4.660 0.054 0.000 0.335 126 W C 0.914 177.446 176.519 0.022 0.000 1.382 126 W CA 1.935 59.297 57.345 0.029 0.000 1.305 126 W CB 0.288 29.747 29.460 -0.003 0.000 1.283 126 W HN 0.530 nan 8.180 nan 0.000 0.567 127 G N 4.141 112.738 108.800 -0.338 0.000 2.205 127 G HA2 -0.372 3.618 3.960 0.049 0.000 0.261 127 G HA3 -0.372 3.618 3.960 0.049 0.000 0.261 127 G C 0.484 175.324 174.900 -0.100 0.000 0.980 127 G CA 0.675 45.631 45.100 -0.240 0.000 0.632 127 G HN 0.495 nan 8.290 nan 0.000 0.533 128 K N 0.085 120.479 120.400 -0.010 0.000 2.655 128 K HA 0.526 4.876 4.320 0.049 0.000 0.213 128 K C 1.349 177.969 176.600 0.034 0.000 1.126 128 K CA 0.405 56.702 56.287 0.017 0.000 1.076 128 K CB -0.225 32.331 32.500 0.094 0.000 1.644 128 K HN 1.270 nan 8.250 nan 0.000 0.523 129 G N 0.394 109.175 108.800 -0.030 0.000 2.238 129 G HA2 -0.216 3.774 3.960 0.049 0.000 0.217 129 G HA3 -0.216 3.774 3.960 0.049 0.000 0.217 129 G C -0.265 174.528 174.900 -0.178 0.000 0.996 129 G CA -0.061 45.034 45.100 -0.009 0.000 0.632 129 G HN 0.319 nan 8.290 nan 0.000 0.503 130 V N 1.853 121.676 119.914 -0.152 0.000 2.385 130 V HA 0.703 4.852 4.120 0.049 0.000 0.269 130 V C 0.470 176.203 176.094 -0.601 0.000 1.043 130 V CA 0.519 62.673 62.300 -0.242 0.000 0.906 130 V CB 1.232 33.081 31.823 0.044 0.000 0.995 130 V HN 0.582 nan 8.190 nan 0.000 0.467 131 S N 3.117 118.373 115.700 -0.741 0.000 2.599 131 S HA 0.579 5.079 4.470 0.049 0.000 0.287 131 S C 0.153 174.378 174.600 -0.625 0.000 1.105 131 S CA -0.124 57.638 58.200 -0.731 0.000 0.899 131 S CB 2.237 65.076 63.200 -0.601 0.000 1.100 131 S HN 0.766 nan 8.310 nan 0.000 0.482 132 T N 1.226 115.522 114.554 -0.430 0.000 3.380 132 T HA 0.362 4.742 4.350 0.049 0.000 0.289 132 T C -0.837 173.891 174.700 0.047 0.000 1.012 132 T CA -0.175 61.772 62.100 -0.255 0.000 0.944 132 T CB -0.658 68.194 68.868 -0.026 0.000 1.172 132 T HN 0.595 nan 8.240 nan 0.000 0.502 133 C N 1.293 120.700 119.300 0.178 0.000 3.102 133 C HA 0.735 5.224 4.460 0.049 0.000 0.363 133 C C 1.570 176.815 174.990 0.424 0.000 1.048 133 C CA -0.165 59.037 59.018 0.306 0.000 1.330 133 C CB -0.352 27.488 27.740 0.167 0.000 1.771 133 C HN 0.562 nan 8.230 nan 0.000 0.526 134 A N 3.259 126.337 122.820 0.429 0.000 1.969 134 A HA -0.004 4.345 4.320 0.049 0.000 0.218 134 A C 2.022 179.791 177.584 0.309 0.000 1.169 134 A CA 2.466 54.653 52.037 0.250 0.000 0.635 134 A CB -0.504 18.575 19.000 0.132 0.000 0.810 134 A HN 0.832 nan 8.150 nan 0.000 0.445 135 T N -0.736 113.927 114.554 0.181 0.000 2.821 135 T HA -0.150 4.230 4.350 0.049 0.000 0.267 135 T C 1.893 176.696 174.700 0.172 0.000 1.046 135 T CA 1.578 63.753 62.100 0.124 0.000 1.139 135 T CB -0.563 68.306 68.868 0.001 0.000 0.871 135 T HN 0.633 nan 8.240 nan 0.000 0.454 136 C N 1.400 120.807 119.300 0.178 0.000 2.476 136 C HA 0.022 4.512 4.460 0.049 0.000 0.278 136 C C 2.140 177.256 174.990 0.211 0.000 1.274 136 C CA 0.269 59.376 59.018 0.148 0.000 1.713 136 C CB -0.575 27.227 27.740 0.103 0.000 2.039 136 C HN 0.543 nan 8.230 nan 0.000 0.484 137 D N -0.230 120.370 120.400 0.333 0.000 2.474 137 D HA 0.114 4.784 4.640 0.049 0.000 0.213 137 D C 2.067 178.751 176.300 0.640 0.000 1.120 137 D CA 0.661 54.915 54.000 0.424 0.000 0.836 137 D CB -0.285 40.741 40.800 0.376 0.000 1.019 137 D HN 0.494 nan 8.370 nan 0.000 0.507 138 G N 0.960 110.098 108.800 0.563 0.000 2.440 138 G HA2 -0.310 3.680 3.960 0.049 0.000 0.218 138 G HA3 -0.310 3.680 3.960 0.049 0.000 0.218 138 G C 1.383 176.521 174.900 0.397 0.000 1.154 138 G CA 0.322 45.698 45.100 0.460 0.000 0.767 138 G HN 0.236 nan 8.290 nan 0.000 0.552 139 F N 0.612 120.698 119.950 0.227 0.000 2.171 139 F HA 0.000 4.525 4.527 -0.003 0.000 0.300 139 F C 2.076 177.934 175.800 0.098 0.000 1.090 139 F CA 1.119 59.200 58.000 0.135 0.000 1.293 139 F CB -0.283 38.786 39.000 0.114 0.000 1.013 139 F HN 0.147 nan 8.300 nan 0.000 0.486 140 F N -0.092 119.823 119.950 -0.059 0.000 2.202 140 F HA -0.225 4.332 4.527 0.051 0.000 0.301 140 F C 1.237 176.719 175.800 -0.530 0.000 1.082 140 F CA 1.487 59.270 58.000 -0.362 0.000 1.313 140 F CB -0.875 37.823 39.000 -0.503 0.000 1.024 140 F HN 0.034 nan 8.300 nan 0.000 0.495 141 Y N 0.468 120.702 120.300 -0.109 0.000 2.495 141 Y HA 0.151 4.729 4.550 0.048 0.000 0.293 141 Y C 0.898 176.662 175.900 -0.227 0.000 1.186 141 Y CA -0.410 57.581 58.100 -0.182 0.000 1.266 141 Y CB -0.745 37.757 38.460 0.070 0.000 1.101 141 Y HN -0.179 nan 8.280 nan 0.000 0.517 142 K N 1.840 122.083 120.400 -0.262 0.000 2.491 142 K HA -0.158 4.191 4.320 0.049 0.000 0.279 142 K C 0.265 176.739 176.600 -0.210 0.000 1.026 142 K CA 0.868 56.990 56.287 -0.274 0.000 1.070 142 K CB -0.207 32.013 32.500 -0.466 0.000 0.887 142 K HN 0.619 nan 8.250 nan 0.000 0.481 143 N N 1.599 120.213 118.700 -0.143 0.000 2.753 143 N HA -0.235 4.535 4.740 0.049 0.000 0.251 143 N C -1.121 174.337 175.510 -0.086 0.000 1.097 143 N CA 0.950 53.935 53.050 -0.109 0.000 0.786 143 N CB -0.595 37.825 38.487 -0.113 0.000 1.137 143 N HN 0.590 nan 8.380 nan 0.000 0.566 144 K N 0.584 120.946 120.400 -0.063 0.000 2.313 144 K HA 0.451 4.800 4.320 0.049 0.000 0.235 144 K C -0.446 176.159 176.600 0.008 0.000 1.035 144 K CA -0.736 55.541 56.287 -0.017 0.000 0.868 144 K CB 1.375 33.885 32.500 0.018 0.000 1.232 144 K HN 0.041 nan 8.250 nan 0.000 0.459 145 E N 1.350 121.573 120.200 0.038 0.000 2.216 145 E HA 0.330 4.710 4.350 0.049 0.000 0.279 145 E C -0.792 175.856 176.600 0.080 0.000 0.997 145 E CA -0.794 55.635 56.400 0.048 0.000 0.817 145 E CB 1.764 31.536 29.700 0.119 0.000 1.096 145 E HN 0.339 nan 8.360 nan 0.000 0.393 146 V N -1.408 118.551 119.914 0.074 0.000 3.102 146 V HA 0.930 5.079 4.120 0.049 0.000 0.312 146 V C -0.770 175.460 176.094 0.226 0.000 1.135 146 V CA -1.000 61.366 62.300 0.110 0.000 1.022 146 V CB 1.720 33.618 31.823 0.125 0.000 1.056 146 V HN 0.722 nan 8.190 nan 0.000 0.436 147 A N 1.734 124.728 122.820 0.289 0.000 2.355 147 A HA 0.943 5.292 4.320 0.049 0.000 0.324 147 A C -0.872 176.976 177.584 0.441 0.000 1.117 147 A CA -0.761 51.492 52.037 0.360 0.000 0.785 147 A CB 1.924 21.095 19.000 0.285 0.000 1.254 147 A HN 1.446 nan 8.150 nan 0.000 0.453 148 V N 2.135 122.260 119.914 0.351 0.000 2.588 148 V HA 0.457 4.607 4.120 0.049 0.000 0.304 148 V C -1.005 175.268 176.094 0.299 0.000 1.042 148 V CA -0.500 61.985 62.300 0.309 0.000 0.877 148 V CB 1.551 33.526 31.823 0.254 0.000 0.996 148 V HN 0.828 nan 8.190 nan 0.000 0.425 149 L N 4.515 125.875 121.223 0.228 0.000 2.287 149 L HA 1.002 5.371 4.340 0.049 0.000 0.287 149 L C 0.206 177.195 176.870 0.198 0.000 1.022 149 L CA 0.868 55.853 54.840 0.240 0.000 0.814 149 L CB 0.927 43.131 42.059 0.243 0.000 1.217 149 L HN 0.991 nan 8.230 nan 0.000 0.420 150 G N 2.656 111.575 108.800 0.199 0.000 2.326 150 G HA2 0.355 4.345 3.960 0.049 0.000 0.413 150 G HA3 0.355 4.345 3.960 0.049 0.000 0.413 150 G C -0.288 174.559 174.900 -0.087 0.000 1.444 150 G CA -0.358 44.814 45.100 0.121 0.000 1.002 150 G HN 0.951 nan 8.290 nan 0.000 0.649 151 G N -0.775 107.761 108.800 -0.439 0.000 3.969 151 G HA2 0.671 4.660 3.960 0.049 0.000 0.291 151 G HA3 0.671 4.660 3.960 0.049 0.000 0.291 151 G C 0.625 175.431 174.900 -0.156 0.000 1.016 151 G CA 1.168 45.767 45.100 -0.834 0.000 0.819 151 G HN 1.338 nan 8.290 nan 0.000 0.493 152 G N -0.546 108.236 108.800 -0.030 0.000 2.568 152 G HA2 0.377 4.367 3.960 0.049 0.000 0.293 152 G HA3 0.377 4.367 3.960 0.049 0.000 0.293 152 G C 0.344 175.265 174.900 0.034 0.000 1.347 152 G CA -0.235 44.880 45.100 0.026 0.000 1.039 152 G HN -0.058 nan 8.290 nan 0.000 0.523 153 D N -0.621 119.781 120.400 0.005 0.000 2.144 153 D HA -0.103 4.567 4.640 0.049 0.000 0.199 153 D C 2.555 178.807 176.300 -0.081 0.000 0.984 153 D CA 1.655 55.641 54.000 -0.023 0.000 0.834 153 D CB -0.015 40.766 40.800 -0.033 0.000 0.955 153 D HN 0.314 nan 8.370 nan 0.000 0.465 154 T N 0.853 115.340 114.554 -0.112 0.000 2.732 154 T HA -0.066 4.314 4.350 0.049 0.000 0.261 154 T C 2.096 176.602 174.700 -0.323 0.000 1.040 154 T CA 1.386 63.345 62.100 -0.234 0.000 1.145 154 T CB -0.296 68.454 68.868 -0.197 0.000 0.866 154 T HN 0.162 nan 8.240 nan 0.000 0.427 155 A N 1.157 123.910 122.820 -0.112 0.000 1.892 155 A HA -0.124 4.226 4.320 0.049 0.000 0.218 155 A C 2.575 180.128 177.584 -0.053 0.000 1.188 155 A CA 1.880 53.923 52.037 0.010 0.000 0.631 155 A CB -1.157 17.926 19.000 0.138 0.000 0.822 155 A HN 0.364 nan 8.150 nan 0.000 0.447 156 V N -0.346 119.541 119.914 -0.045 0.000 2.453 156 V HA -0.201 3.949 4.120 0.049 0.000 0.247 156 V C 2.349 178.392 176.094 -0.085 0.000 1.048 156 V CA 2.036 64.295 62.300 -0.067 0.000 1.049 156 V CB -0.812 30.980 31.823 -0.051 0.000 0.672 156 V HN 0.618 nan 8.190 nan 0.000 0.457 157 E N -0.091 120.042 120.200 -0.111 0.000 2.051 157 E HA -0.193 4.187 4.350 0.049 0.000 0.192 157 E C 2.296 178.820 176.600 -0.128 0.000 0.991 157 E CA 1.195 57.524 56.400 -0.118 0.000 0.799 157 E CB -0.067 29.546 29.700 -0.145 0.000 0.748 157 E HN 0.534 nan 8.360 nan 0.000 0.449 158 E N 0.303 120.361 120.200 -0.237 0.000 2.208 158 E HA -0.109 4.271 4.350 0.049 0.000 0.193 158 E C 1.925 178.480 176.600 -0.076 0.000 0.988 158 E CA 0.748 57.028 56.400 -0.200 0.000 0.828 158 E CB -0.126 29.217 29.700 -0.594 0.000 0.763 158 E HN 0.225 nan 8.360 nan 0.000 0.478 159 A N 1.352 124.122 122.820 -0.083 0.000 1.877 159 A HA -0.137 4.213 4.320 0.049 0.000 0.216 159 A C 2.323 179.857 177.584 -0.083 0.000 1.186 159 A CA 1.016 53.006 52.037 -0.078 0.000 0.620 159 A CB -0.634 18.306 19.000 -0.100 0.000 0.822 159 A HN 0.167 nan 8.150 nan 0.000 0.443 160 I N -1.670 118.867 120.570 -0.055 0.000 2.226 160 I HA -0.273 3.926 4.170 0.049 0.000 0.245 160 I C 2.501 178.602 176.117 -0.027 0.000 1.100 160 I CA 1.824 63.103 61.300 -0.035 0.000 1.374 160 I CB -0.401 37.585 38.000 -0.024 0.000 1.057 160 I HN 0.593 nan 8.210 nan 0.000 0.413 161 Y N 1.748 121.975 120.300 -0.122 0.000 2.114 161 Y HA -0.208 4.369 4.550 0.045 0.000 0.284 161 Y C 2.221 178.055 175.900 -0.110 0.000 1.143 161 Y CA 1.537 59.567 58.100 -0.116 0.000 1.135 161 Y CB -0.596 37.781 38.460 -0.138 0.000 0.980 161 Y HN -0.005 nan 8.280 nan 0.000 0.499 162 L N 0.282 121.185 121.223 -0.532 0.000 2.191 162 L HA -0.179 4.190 4.340 0.049 0.000 0.212 162 L C 2.737 179.395 176.870 -0.353 0.000 1.103 162 L CA 1.069 55.561 54.840 -0.580 0.000 0.769 162 L CB -0.911 40.906 42.059 -0.403 0.000 0.908 162 L HN 0.382 nan 8.230 nan 0.000 0.438 163 A N -0.204 122.473 122.820 -0.237 0.000 2.070 163 A HA -0.187 4.163 4.320 0.049 0.000 0.220 163 A C 1.982 179.475 177.584 -0.152 0.000 1.159 163 A CA 1.535 53.475 52.037 -0.162 0.000 0.656 163 A CB -0.505 18.431 19.000 -0.107 0.000 0.800 163 A HN 0.503 nan 8.150 nan 0.000 0.453 164 N N -0.731 117.858 118.700 -0.185 0.000 2.463 164 N HA 0.031 4.800 4.740 0.049 0.000 0.181 164 N C 1.524 176.944 175.510 -0.150 0.000 1.078 164 N CA 1.363 54.330 53.050 -0.138 0.000 0.902 164 N CB 0.173 38.606 38.487 -0.091 0.000 0.970 164 N HN 0.797 nan 8.380 nan 0.000 0.451 165 I N -1.677 118.760 120.570 -0.222 0.000 3.718 165 I HA 0.196 4.396 4.170 0.049 0.000 0.297 165 I C 0.224 176.254 176.117 -0.145 0.000 1.220 165 I CA 0.097 61.293 61.300 -0.173 0.000 1.381 165 I CB 0.414 38.295 38.000 -0.199 0.000 1.238 165 I HN -0.206 nan 8.210 nan 0.000 0.448 166 C N 1.844 121.053 119.300 -0.152 0.000 2.443 166 C HA 0.248 4.737 4.460 0.049 0.000 0.369 166 C C 1.899 176.828 174.990 -0.102 0.000 1.241 166 C CA -0.371 58.583 59.018 -0.107 0.000 2.413 166 C CB 1.359 29.043 27.740 -0.093 0.000 2.451 166 C HN 0.489 nan 8.230 nan 0.000 0.595 167 K N 0.777 121.126 120.400 -0.084 0.000 2.057 167 K HA -0.091 4.258 4.320 0.049 0.000 0.207 167 K C 0.549 177.085 176.600 -0.107 0.000 1.049 167 K CA 1.625 57.863 56.287 -0.082 0.000 0.931 167 K CB 0.056 32.519 32.500 -0.062 0.000 0.714 167 K HN 0.689 nan 8.250 nan 0.000 0.440 168 K N -0.384 119.932 120.400 -0.140 0.000 2.562 168 K HA 0.263 4.613 4.320 0.049 0.000 0.267 168 K C -1.969 174.456 176.600 -0.292 0.000 0.938 168 K CA -0.829 55.316 56.287 -0.238 0.000 0.840 168 K CB 2.346 34.658 32.500 -0.313 0.000 1.390 168 K HN -0.124 nan 8.250 nan 0.000 0.428 169 V N 3.709 123.422 119.914 -0.336 0.000 2.487 169 V HA 0.401 4.550 4.120 0.049 0.000 0.298 169 V C -1.306 174.567 176.094 -0.370 0.000 1.028 169 V CA -0.754 61.387 62.300 -0.265 0.000 0.860 169 V CB 1.260 32.992 31.823 -0.152 0.000 0.991 169 V HN 0.635 nan 8.190 nan 0.000 0.427 170 Y N 4.718 125.006 120.300 -0.019 0.000 2.404 170 Y HA 0.514 5.095 4.550 0.052 0.000 0.344 170 Y C -0.011 175.868 175.900 -0.035 0.000 0.970 170 Y CA -0.565 57.513 58.100 -0.037 0.000 1.180 170 Y CB 1.415 39.850 38.460 -0.043 0.000 1.138 170 Y HN 0.511 nan 8.280 nan 0.000 0.510 171 L N 6.237 127.457 121.223 -0.004 0.000 2.259 171 L HA 0.493 4.863 4.340 0.049 0.000 0.288 171 L C -0.885 176.004 176.870 0.031 0.000 1.051 171 L CA -0.400 54.393 54.840 -0.078 0.000 0.824 171 L CB -0.171 41.605 42.059 -0.472 0.000 1.206 171 L HN 0.485 nan 8.230 nan 0.000 0.429 172 I N 5.375 126.028 120.570 0.138 0.000 2.336 172 I HA 0.367 4.566 4.170 0.049 0.000 0.292 172 I C -0.728 175.549 176.117 0.267 0.000 0.991 172 I CA -0.490 60.914 61.300 0.174 0.000 1.227 172 I CB 1.098 39.201 38.000 0.172 0.000 1.366 172 I HN 0.637 nan 8.210 nan 0.000 0.466 173 H N 5.279 124.420 119.070 0.118 0.000 2.996 173 H HA 0.380 4.966 4.556 0.050 0.000 0.368 173 H C -0.021 175.324 175.328 0.028 0.000 1.185 173 H CA -1.312 54.739 56.048 0.005 0.000 1.160 173 H CB 1.571 31.172 29.762 -0.267 0.000 1.820 173 H HN 0.564 nan 8.280 nan 0.000 0.547 174 R N 2.402 122.652 120.500 -0.418 0.000 2.313 174 R HA 0.307 4.677 4.340 0.049 0.000 0.199 174 R C -0.361 175.688 176.300 -0.418 0.000 0.958 174 R CA 0.183 56.104 56.100 -0.298 0.000 1.047 174 R CB 0.470 30.674 30.300 -0.160 0.000 0.955 174 R HN 0.290 nan 8.270 nan 0.000 0.481 175 R N 0.047 120.078 120.500 -0.782 0.000 2.771 175 R HA 0.201 4.571 4.340 0.049 0.000 0.274 175 R C -0.611 175.534 176.300 -0.258 0.000 0.987 175 R CA -0.925 54.917 56.100 -0.429 0.000 0.908 175 R CB 1.492 31.574 30.300 -0.363 0.000 1.213 175 R HN -0.114 nan 8.270 nan 0.000 0.468 176 D N 0.868 121.243 120.400 -0.043 0.000 2.178 176 D HA -0.048 4.621 4.640 0.049 0.000 0.202 176 D C 0.831 177.251 176.300 0.200 0.000 0.974 176 D CA 1.193 55.261 54.000 0.113 0.000 0.841 176 D CB -0.007 40.858 40.800 0.108 0.000 0.953 176 D HN 0.634 nan 8.370 nan 0.000 0.478 177 G N -0.511 108.358 108.800 0.116 0.000 2.395 177 G HA2 0.403 4.393 3.960 0.049 0.000 0.283 177 G HA3 0.403 4.393 3.960 0.049 0.000 0.283 177 G C -0.828 174.190 174.900 0.196 0.000 1.178 177 G CA -0.419 44.802 45.100 0.202 0.000 0.837 177 G HN -0.101 nan 8.290 nan 0.000 0.518 178 F N -0.009 120.068 119.950 0.212 0.000 2.480 178 F HA 0.469 5.026 4.527 0.050 0.000 0.329 178 F C 1.603 177.463 175.800 0.100 0.000 1.091 178 F CA -0.904 57.192 58.000 0.160 0.000 0.972 178 F CB 2.557 41.638 39.000 0.136 0.000 1.150 178 F HN 0.418 nan 8.300 nan 0.000 0.467 179 R N 0.717 121.335 120.500 0.197 0.000 2.236 179 R HA 0.025 4.394 4.340 0.049 0.000 0.208 179 R C 0.683 177.064 176.300 0.135 0.000 1.036 179 R CA 0.343 56.525 56.100 0.138 0.000 1.001 179 R CB -0.291 30.061 30.300 0.086 0.000 0.896 179 R HN 0.749 nan 8.270 nan 0.000 0.464 180 C N 0.255 119.656 119.300 0.169 0.000 2.705 180 C HA 0.572 5.062 4.460 0.049 0.000 0.348 180 C C 1.188 176.238 174.990 0.100 0.000 1.386 180 C CA -1.663 57.424 59.018 0.114 0.000 2.361 180 C CB 0.039 27.839 27.740 0.100 0.000 2.486 180 C HN 0.375 nan 8.230 nan 0.000 0.728 181 A N 2.469 125.332 122.820 0.072 0.000 2.445 181 A HA 0.474 4.824 4.320 0.049 0.000 0.242 181 A C -0.503 177.116 177.584 0.057 0.000 1.075 181 A CA -0.516 51.559 52.037 0.065 0.000 0.777 181 A CB -0.346 18.689 19.000 0.059 0.000 1.013 181 A HN 0.863 nan 8.150 nan 0.000 0.493 182 P HA -0.165 nan 4.420 nan 0.000 0.217 182 P C 1.412 178.711 177.300 -0.003 0.000 1.150 182 P CA 0.985 64.098 63.100 0.023 0.000 0.832 182 P CB 0.054 31.765 31.700 0.018 0.000 0.787 183 I N 0.685 121.264 120.570 0.014 0.000 2.226 183 I HA -0.195 4.005 4.170 0.049 0.000 0.245 183 I C 2.297 178.464 176.117 0.084 0.000 1.100 183 I CA 2.101 63.403 61.300 0.003 0.000 1.374 183 I CB -0.887 37.150 38.000 0.062 0.000 1.057 183 I HN 0.039 nan 8.210 nan 0.000 0.413 184 T N -1.996 112.642 114.554 0.140 0.000 2.942 184 T HA -0.101 4.279 4.350 0.049 0.000 0.265 184 T C 1.906 176.665 174.700 0.099 0.000 1.062 184 T CA 0.917 63.131 62.100 0.189 0.000 1.139 184 T CB -0.670 68.251 68.868 0.088 0.000 0.883 184 T HN 0.235 nan 8.240 nan 0.000 0.468 185 L N 1.847 123.084 121.223 0.022 0.000 2.046 185 L HA 0.045 4.414 4.340 0.049 0.000 0.208 185 L C 2.663 179.492 176.870 -0.068 0.000 1.077 185 L CA 2.109 56.923 54.840 -0.043 0.000 0.747 185 L CB -0.879 41.137 42.059 -0.072 0.000 0.896 185 L HN 0.325 nan 8.230 nan 0.000 0.432 186 E N -0.926 119.216 120.200 -0.096 0.000 2.070 186 E HA -0.291 4.088 4.350 0.049 0.000 0.197 186 E C 2.102 178.613 176.600 -0.148 0.000 1.004 186 E CA 2.043 58.346 56.400 -0.162 0.000 0.805 186 E CB -0.305 29.262 29.700 -0.223 0.000 0.744 186 E HN 0.692 nan 8.360 nan 0.000 0.451 187 H N -0.721 118.330 119.070 -0.032 0.000 2.352 187 H HA -0.030 4.556 4.556 0.051 0.000 0.299 187 H C 1.909 177.234 175.328 -0.005 0.000 1.097 187 H CA 1.592 57.629 56.048 -0.019 0.000 1.311 187 H CB -0.161 29.593 29.762 -0.015 0.000 1.377 187 H HN 0.341 nan 8.280 nan 0.000 0.504 188 A N 1.060 123.964 122.820 0.141 0.000 1.930 188 A HA -0.147 4.203 4.320 0.049 0.000 0.217 188 A C 2.062 179.751 177.584 0.175 0.000 1.175 188 A CA 1.235 53.380 52.037 0.180 0.000 0.627 188 A CB -0.083 19.073 19.000 0.261 0.000 0.815 188 A HN 0.157 nan 8.150 nan 0.000 0.443 189 K N 0.233 120.606 120.400 -0.046 0.000 2.147 189 K HA -0.074 4.275 4.320 0.049 0.000 0.205 189 K C 1.074 177.617 176.600 -0.095 0.000 1.049 189 K CA 1.169 57.320 56.287 -0.227 0.000 0.936 189 K CB -0.395 31.907 32.500 -0.330 0.000 0.722 189 K HN 0.441 nan 8.250 nan 0.000 0.446 190 N N 0.891 119.565 118.700 -0.044 0.000 2.446 190 N HA -0.082 4.688 4.740 0.049 0.000 0.179 190 N C 0.384 175.899 175.510 0.008 0.000 1.054 190 N CA 0.204 53.240 53.050 -0.023 0.000 0.905 190 N CB -0.151 38.323 38.487 -0.022 0.000 0.973 190 N HN 0.124 nan 8.380 nan 0.000 0.448 191 N N 2.107 120.827 118.700 0.033 0.000 2.401 191 N HA -0.044 4.726 4.740 0.049 0.000 0.255 191 N C 0.235 175.758 175.510 0.022 0.000 1.110 191 N CA -0.022 53.046 53.050 0.030 0.000 0.949 191 N CB 0.750 39.261 38.487 0.040 0.000 1.110 191 N HN 0.163 nan 8.380 nan 0.000 0.490 192 D N 3.245 123.646 120.400 0.002 0.000 2.348 192 D HA -0.126 4.543 4.640 0.049 0.000 0.216 192 D C 0.415 176.701 176.300 -0.023 0.000 0.970 192 D CA 1.097 55.093 54.000 -0.006 0.000 0.889 192 D CB 0.118 40.911 40.800 -0.012 0.000 0.912 192 D HN 0.475 nan 8.370 nan 0.000 0.524 193 K N -0.169 120.209 120.400 -0.037 0.000 2.444 193 K HA 0.249 4.599 4.320 0.049 0.000 0.193 193 K C 0.339 176.878 176.600 -0.102 0.000 1.024 193 K CA 0.044 56.286 56.287 -0.076 0.000 1.077 193 K CB 0.671 33.122 32.500 -0.082 0.000 0.833 193 K HN 0.219 nan 8.250 nan 0.000 0.517 194 I N 1.416 121.961 120.570 -0.042 0.000 2.362 194 I HA 0.130 4.330 4.170 0.049 0.000 0.289 194 I C -0.396 175.755 176.117 0.056 0.000 0.994 194 I CA -0.602 60.680 61.300 -0.029 0.000 1.158 194 I CB 1.557 39.579 38.000 0.037 0.000 1.315 194 I HN 0.016 nan 8.210 nan 0.000 0.451 195 E N 6.619 126.809 120.200 -0.016 0.000 2.092 195 E HA 0.326 4.706 4.350 0.049 0.000 0.271 195 E C -1.265 175.444 176.600 0.182 0.000 0.919 195 E CA -0.761 55.703 56.400 0.108 0.000 0.760 195 E CB 0.856 30.598 29.700 0.070 0.000 1.106 195 E HN 0.291 nan 8.360 nan 0.000 0.408 196 F N 4.474 124.459 119.950 0.059 0.000 2.472 196 F HA 0.177 4.734 4.527 0.049 0.000 0.364 196 F C 0.202 176.059 175.800 0.094 0.000 1.090 196 F CA -0.157 57.912 58.000 0.116 0.000 1.188 196 F CB 0.517 39.597 39.000 0.132 0.000 1.105 196 F HN 0.398 nan 8.300 nan 0.000 0.536 197 L N 4.282 125.589 121.223 0.141 0.000 2.313 197 L HA 0.398 4.768 4.340 0.049 0.000 0.273 197 L C 0.011 176.974 176.870 0.156 0.000 1.028 197 L CA -0.190 54.556 54.840 -0.156 0.000 0.871 197 L CB 1.165 42.842 42.059 -0.637 0.000 1.242 197 L HN 0.564 nan 8.230 nan 0.000 0.434 198 T N 3.259 118.087 114.554 0.457 0.000 2.909 198 T HA 0.591 4.971 4.350 0.049 0.000 0.299 198 T C -2.810 172.126 174.700 0.393 0.000 1.073 198 T CA -1.465 60.920 62.100 0.476 0.000 0.999 198 T CB 2.220 71.312 68.868 0.374 0.000 1.098 198 T HN 0.161 nan 8.240 nan 0.000 0.477 199 P HA 0.435 nan 4.420 nan 0.000 0.292 199 P C -1.678 175.618 177.300 -0.007 0.000 1.326 199 P CA -0.305 62.829 63.100 0.057 0.000 0.787 199 P CB 0.090 31.754 31.700 -0.060 0.000 0.903 200 Y N 1.397 121.690 120.300 -0.012 0.000 2.536 200 Y HA 0.493 5.073 4.550 0.051 0.000 0.347 200 Y C 0.557 176.458 175.900 0.001 0.000 1.000 200 Y CA -0.918 57.184 58.100 0.004 0.000 1.051 200 Y CB 2.386 40.865 38.460 0.031 0.000 1.259 200 Y HN 0.244 nan 8.280 nan 0.000 0.468 201 V N -0.427 119.569 119.914 0.136 0.000 2.864 201 V HA 0.809 4.958 4.120 0.049 0.000 0.314 201 V C -1.012 175.138 176.094 0.094 0.000 1.073 201 V CA -1.108 61.252 62.300 0.099 0.000 0.956 201 V CB 1.573 33.422 31.823 0.044 0.000 1.023 201 V HN 0.449 nan 8.190 nan 0.000 0.435 202 V N 3.011 122.971 119.914 0.076 0.000 2.364 202 V HA 0.402 4.551 4.120 0.049 0.000 0.272 202 V C 0.862 176.965 176.094 0.015 0.000 1.036 202 V CA 0.016 62.321 62.300 0.008 0.000 0.880 202 V CB 0.575 32.370 31.823 -0.047 0.000 0.991 202 V HN 1.076 nan 8.190 nan 0.000 0.460 203 E N 2.970 123.167 120.200 -0.005 0.000 2.216 203 E HA 0.117 4.496 4.350 0.049 0.000 0.192 203 E C 0.526 177.129 176.600 0.004 0.000 0.973 203 E CA 0.331 56.734 56.400 0.004 0.000 0.851 203 E CB 0.930 30.629 29.700 -0.001 0.000 0.804 203 E HN 0.787 nan 8.360 nan 0.000 0.477 204 E N 0.424 120.612 120.200 -0.019 0.000 2.352 204 E HA 0.301 4.681 4.350 0.049 0.000 0.280 204 E C -1.556 175.016 176.600 -0.047 0.000 0.930 204 E CA -0.440 55.958 56.400 -0.003 0.000 0.765 204 E CB 1.608 31.313 29.700 0.007 0.000 1.219 204 E HN -0.074 nan 8.360 nan 0.000 0.434 205 I N 3.878 124.454 120.570 0.011 0.000 2.306 205 I HA 0.307 4.507 4.170 0.049 0.000 0.288 205 I C -0.095 176.025 176.117 0.005 0.000 1.036 205 I CA -0.435 60.849 61.300 -0.026 0.000 1.221 205 I CB 1.023 39.090 38.000 0.110 0.000 1.385 205 I HN 0.234 nan 8.210 nan 0.000 0.472 206 K N 4.211 124.530 120.400 -0.136 0.000 2.110 206 K HA 0.811 5.161 4.320 0.049 0.000 0.263 206 K C 0.177 176.498 176.600 -0.465 0.000 0.975 206 K CA -0.496 55.705 56.287 -0.145 0.000 0.895 206 K CB 2.036 34.480 32.500 -0.093 0.000 1.060 206 K HN 0.766 nan 8.250 nan 0.000 0.448 207 G N 1.074 109.590 108.800 -0.473 0.000 2.682 207 G HA2 0.275 4.265 3.960 0.049 0.000 0.303 207 G HA3 0.275 4.265 3.960 0.049 0.000 0.303 207 G C -1.396 173.478 174.900 -0.042 0.000 1.341 207 G CA -0.560 44.187 45.100 -0.589 0.000 0.784 207 G HN 0.506 nan 8.290 nan 0.000 0.497 208 D N -0.834 119.592 120.400 0.043 0.000 2.589 208 D HA 0.586 5.256 4.640 0.049 0.000 0.268 208 D C 1.793 178.208 176.300 0.192 0.000 1.182 208 D CA 0.196 54.260 54.000 0.107 0.000 1.087 208 D CB 0.592 41.427 40.800 0.059 0.000 1.186 208 D HN 0.472 nan 8.370 nan 0.000 0.620 209 A N 0.250 123.141 122.820 0.119 0.000 1.858 209 A HA -0.180 4.169 4.320 0.049 0.000 0.216 209 A C 2.104 179.758 177.584 0.118 0.000 1.190 209 A CA 2.988 55.086 52.037 0.102 0.000 0.617 209 A CB -1.200 17.837 19.000 0.062 0.000 0.827 209 A HN 0.515 nan 8.150 nan 0.000 0.443 210 S N -1.252 114.506 115.700 0.097 0.000 2.378 210 S HA 0.279 4.778 4.470 0.049 0.000 0.221 210 S C 1.293 175.975 174.600 0.136 0.000 1.037 210 S CA 2.054 60.308 58.200 0.090 0.000 1.069 210 S CB -0.886 62.353 63.200 0.065 0.000 1.006 210 S HN 1.898 nan 8.310 nan 0.000 0.423 211 G N 0.200 109.078 108.800 0.131 0.000 2.566 211 G HA2 0.295 4.284 3.960 0.049 0.000 0.138 211 G HA3 0.295 4.284 3.960 0.049 0.000 0.138 211 G C -0.696 174.068 174.900 -0.226 0.000 1.133 211 G CA -0.233 44.948 45.100 0.136 0.000 1.037 211 G HN 1.021 nan 8.290 nan 0.000 0.491 212 V N 2.159 121.904 119.914 -0.282 0.000 2.540 212 V HA 0.440 4.589 4.120 0.049 0.000 0.297 212 V C 1.429 177.403 176.094 -0.200 0.000 1.024 212 V CA 1.737 63.799 62.300 -0.397 0.000 1.105 212 V CB 1.117 32.810 31.823 -0.216 0.000 0.938 212 V HN 1.603 nan 8.190 nan 0.000 0.482 213 S N 3.861 119.421 115.700 -0.234 0.000 2.599 213 S HA 0.308 4.807 4.470 0.049 0.000 0.236 213 S C 0.562 175.091 174.600 -0.118 0.000 1.077 213 S CA 0.339 58.465 58.200 -0.124 0.000 0.906 213 S CB 0.290 63.428 63.200 -0.104 0.000 0.804 213 S HN 1.478 nan 8.310 nan 0.000 0.497 214 S N 0.231 115.832 115.700 -0.164 0.000 2.588 214 S HA 0.691 5.191 4.470 0.049 0.000 0.269 214 S C -1.649 172.827 174.600 -0.206 0.000 1.157 214 S CA -1.081 57.024 58.200 -0.160 0.000 0.824 214 S CB 0.868 63.994 63.200 -0.124 0.000 1.126 214 S HN 0.322 nan 8.310 nan 0.000 0.464 215 L N 1.846 122.928 121.223 -0.234 0.000 2.322 215 L HA 0.562 4.932 4.340 0.049 0.000 0.281 215 L C -0.268 176.487 176.870 -0.191 0.000 1.014 215 L CA -0.767 53.905 54.840 -0.279 0.000 0.815 215 L CB 2.091 43.895 42.059 -0.425 0.000 1.247 215 L HN 0.728 nan 8.230 nan 0.000 0.421 216 S N 4.789 120.404 115.700 -0.142 0.000 2.400 216 S HA 0.497 4.997 4.470 0.049 0.000 0.295 216 S C -0.113 174.445 174.600 -0.070 0.000 1.113 216 S CA -0.495 57.654 58.200 -0.086 0.000 1.064 216 S CB 0.070 63.238 63.200 -0.053 0.000 0.990 216 S HN 0.475 nan 8.310 nan 0.000 0.502 217 I N 0.539 121.083 120.570 -0.043 0.000 2.797 217 I HA 0.749 4.949 4.170 0.049 0.000 0.307 217 I C -0.634 175.534 176.117 0.084 0.000 1.033 217 I CA -1.015 60.303 61.300 0.029 0.000 1.071 217 I CB 1.896 39.922 38.000 0.043 0.000 1.255 217 I HN 0.310 nan 8.210 nan 0.000 0.445 218 K N 2.992 123.455 120.400 0.105 0.000 2.482 218 K HA 0.296 4.645 4.320 0.049 0.000 0.251 218 K C -1.141 175.353 176.600 -0.175 0.000 0.936 218 K CA -0.724 55.563 56.287 -0.000 0.000 0.791 218 K CB 1.555 34.038 32.500 -0.030 0.000 1.213 218 K HN 0.736 nan 8.250 nan 0.000 0.428 219 N N 2.317 120.756 118.700 -0.435 0.000 2.405 219 N HA -0.025 4.745 4.740 0.049 0.000 0.260 219 N C 0.719 176.005 175.510 -0.373 0.000 1.152 219 N CA 0.307 52.866 53.050 -0.819 0.000 0.948 219 N CB 1.303 39.355 38.487 -0.725 0.000 1.111 219 N HN 0.721 nan 8.380 nan 0.000 0.485 220 T N 1.072 115.446 114.554 -0.301 0.000 2.915 220 T HA -0.070 4.309 4.350 0.049 0.000 0.269 220 T C 1.647 176.268 174.700 -0.130 0.000 1.071 220 T CA 1.032 63.037 62.100 -0.159 0.000 1.132 220 T CB -0.090 68.709 68.868 -0.115 0.000 0.878 220 T HN 0.405 nan 8.240 nan 0.000 0.479 221 A N 2.374 125.105 122.820 -0.149 0.000 1.840 221 A HA 0.034 4.383 4.320 0.049 0.000 0.214 221 A C 2.694 180.225 177.584 -0.089 0.000 1.198 221 A CA 1.945 53.922 52.037 -0.101 0.000 0.608 221 A CB -1.210 17.738 19.000 -0.088 0.000 0.839 221 A HN 0.674 nan 8.150 nan 0.000 0.443 222 T N -4.046 110.442 114.554 -0.110 0.000 3.065 222 T HA 0.108 4.487 4.350 0.049 0.000 0.252 222 T C 0.635 175.290 174.700 -0.075 0.000 1.099 222 T CA 0.794 62.846 62.100 -0.080 0.000 1.063 222 T CB -0.585 68.240 68.868 -0.072 0.000 0.948 222 T HN 0.586 nan 8.240 nan 0.000 0.506 223 N N 1.050 119.692 118.700 -0.098 0.000 2.732 223 N HA -0.159 4.610 4.740 0.049 0.000 0.250 223 N C -0.832 174.641 175.510 -0.063 0.000 1.097 223 N CA 0.782 53.785 53.050 -0.078 0.000 0.812 223 N CB -1.264 37.192 38.487 -0.051 0.000 1.148 223 N HN 0.683 nan 8.380 nan 0.000 0.572 224 E N 1.043 121.201 120.200 -0.070 0.000 2.415 224 E HA 0.097 4.477 4.350 0.049 0.000 0.263 224 E C -0.049 176.540 176.600 -0.018 0.000 0.995 224 E CA 0.473 56.853 56.400 -0.033 0.000 0.915 224 E CB 0.677 30.367 29.700 -0.016 0.000 0.951 224 E HN 0.158 nan 8.360 nan 0.000 0.449 225 K N 2.593 122.993 120.400 0.000 0.000 2.123 225 K HA 0.487 4.837 4.320 0.049 0.000 0.259 225 K C -0.227 176.387 176.600 0.024 0.000 0.960 225 K CA -0.688 55.606 56.287 0.011 0.000 0.872 225 K CB 1.618 34.116 32.500 -0.004 0.000 1.079 225 K HN 0.322 nan 8.250 nan 0.000 0.440 226 R N 1.504 122.020 120.500 0.025 0.000 2.626 226 R HA 0.134 4.504 4.340 0.049 0.000 0.274 226 R C -1.542 174.730 176.300 -0.048 0.000 1.031 226 R CA -0.536 55.563 56.100 -0.003 0.000 0.898 226 R CB 1.822 32.133 30.300 0.018 0.000 1.222 226 R HN 0.666 nan 8.270 nan 0.000 0.455 227 E N 4.773 124.931 120.200 -0.070 0.000 2.081 227 E HA 0.212 4.592 4.350 0.049 0.000 0.276 227 E C -0.845 175.665 176.600 -0.151 0.000 0.950 227 E CA -0.457 55.883 56.400 -0.100 0.000 0.776 227 E CB 0.933 30.588 29.700 -0.075 0.000 1.094 227 E HN 0.457 nan 8.360 nan 0.000 0.402 228 L N 5.308 126.401 121.223 -0.216 0.000 2.278 228 L HA 0.217 4.587 4.340 0.049 0.000 0.287 228 L C -0.539 176.200 176.870 -0.218 0.000 1.072 228 L CA -0.706 53.945 54.840 -0.316 0.000 0.819 228 L CB 1.150 42.930 42.059 -0.464 0.000 1.176 228 L HN 0.384 nan 8.230 nan 0.000 0.435 229 V N 5.636 125.456 119.914 -0.155 0.000 2.372 229 V HA 0.273 4.423 4.120 0.049 0.000 0.261 229 V C 0.102 176.175 176.094 -0.035 0.000 1.055 229 V CA -0.377 61.873 62.300 -0.084 0.000 0.930 229 V CB 0.910 32.704 31.823 -0.049 0.000 1.031 229 V HN 0.544 nan 8.190 nan 0.000 0.479 230 V N 3.596 123.485 119.914 -0.041 0.000 2.891 230 V HA 0.599 4.749 4.120 0.049 0.000 0.304 230 V C -2.563 173.526 176.094 -0.008 0.000 1.171 230 V CA -1.565 60.738 62.300 0.005 0.000 0.943 230 V CB 2.486 34.322 31.823 0.021 0.000 1.037 230 V HN 0.453 nan 8.190 nan 0.000 0.427 231 P HA 0.322 nan 4.420 nan 0.000 0.262 231 P C 0.545 177.907 177.300 0.103 0.000 1.304 231 P CA 0.608 63.794 63.100 0.144 0.000 0.859 231 P CB 0.753 32.636 31.700 0.305 0.000 1.310 232 G N 0.168 108.822 108.800 -0.243 0.000 2.707 232 G HA2 0.492 4.481 3.960 0.049 0.000 0.299 232 G HA3 0.492 4.481 3.960 0.049 0.000 0.299 232 G C -2.163 172.532 174.900 -0.341 0.000 1.442 232 G CA -0.259 44.387 45.100 -0.756 0.000 1.009 232 G HN -0.021 nan 8.290 nan 0.000 0.515 233 F N 3.280 122.865 119.950 -0.608 0.000 2.553 233 F HA 0.717 5.273 4.527 0.048 0.000 0.335 233 F C -1.737 173.725 175.800 -0.563 0.000 1.148 233 F CA -2.626 55.146 58.000 -0.380 0.000 0.963 233 F CB 1.241 40.111 39.000 -0.216 0.000 1.217 233 F HN 0.305 nan 8.300 nan 0.000 0.441 234 F N 7.066 126.759 119.950 -0.429 0.000 2.411 234 F HA 0.518 5.074 4.527 0.050 0.000 0.352 234 F C -0.007 175.223 175.800 -0.950 0.000 1.123 234 F CA -0.671 56.951 58.000 -0.630 0.000 1.044 234 F CB 1.196 40.029 39.000 -0.278 0.000 1.135 234 F HN 0.207 nan 8.300 nan 0.000 0.461 235 I N 4.558 124.560 120.570 -0.946 0.000 2.312 235 I HA 0.255 4.454 4.170 0.049 0.000 0.290 235 I C -1.023 174.658 176.117 -0.726 0.000 1.008 235 I CA -0.372 60.497 61.300 -0.718 0.000 1.226 235 I CB 0.748 38.467 38.000 -0.468 0.000 1.371 235 I HN 0.439 nan 8.210 nan 0.000 0.468 236 F N 6.190 126.143 119.950 0.006 0.000 2.622 236 F HA 0.195 4.750 4.527 0.047 0.000 0.338 236 F C 0.567 176.393 175.800 0.043 0.000 1.334 236 F CA -0.663 57.361 58.000 0.040 0.000 1.179 236 F CB 0.980 39.998 39.000 0.030 0.000 1.471 236 F HN 0.244 nan 8.300 nan 0.000 0.576 237 V N -0.442 119.575 119.914 0.172 0.000 3.043 237 V HA 0.879 5.028 4.120 0.049 0.000 0.357 237 V C 0.584 176.750 176.094 0.120 0.000 1.372 237 V CA 0.133 62.511 62.300 0.130 0.000 1.214 237 V CB -0.162 31.721 31.823 0.099 0.000 1.224 237 V HN 0.780 nan 8.190 nan 0.000 0.507 238 G N -0.241 108.652 108.800 0.155 0.000 2.479 238 G HA2 0.078 4.068 3.960 0.049 0.000 0.686 238 G HA3 0.078 4.068 3.960 0.049 0.000 0.686 238 G C -1.499 173.523 174.900 0.203 0.000 1.295 238 G CA -0.252 44.934 45.100 0.142 0.000 0.922 238 G HN 1.122 nan 8.290 nan 0.000 0.582 239 Y N 0.782 121.101 120.300 0.033 0.000 2.396 239 Y HA 0.554 5.134 4.550 0.050 0.000 0.332 239 Y C -0.919 174.995 175.900 0.022 0.000 1.034 239 Y CA -0.926 57.194 58.100 0.034 0.000 1.057 239 Y CB 1.976 40.451 38.460 0.024 0.000 1.220 239 Y HN 0.555 nan 8.280 nan 0.000 0.440 240 D N 5.560 125.698 120.400 -0.438 0.000 2.313 240 D HA 0.278 4.948 4.640 0.049 0.000 0.239 240 D C -0.685 175.396 176.300 -0.365 0.000 1.142 240 D CA 0.042 53.870 54.000 -0.286 0.000 0.847 240 D CB 1.937 42.606 40.800 -0.218 0.000 1.082 240 D HN 0.288 nan 8.370 nan 0.000 0.480 241 V N 3.728 123.605 119.914 -0.062 0.000 2.488 241 V HA 0.048 4.198 4.120 0.049 0.000 0.277 241 V C 0.904 176.994 176.094 -0.006 0.000 1.046 241 V CA -0.682 61.645 62.300 0.046 0.000 0.986 241 V CB 0.683 32.587 31.823 0.136 0.000 0.989 241 V HN 0.353 nan 8.190 nan 0.000 0.475 242 N N 4.831 123.527 118.700 -0.007 0.000 3.178 242 N HA 0.038 4.807 4.740 0.049 0.000 0.300 242 N C 0.719 176.231 175.510 0.004 0.000 1.242 242 N CA -0.025 53.018 53.050 -0.012 0.000 1.192 242 N CB -0.016 38.464 38.487 -0.013 0.000 1.463 242 N HN 0.821 nan 8.380 nan 0.000 0.539 243 N N -0.627 118.078 118.700 0.007 0.000 2.235 243 N HA 0.070 4.839 4.740 0.049 0.000 0.209 243 N C 1.143 176.651 175.510 -0.003 0.000 1.122 243 N CA -0.330 52.723 53.050 0.005 0.000 0.845 243 N CB 0.050 38.544 38.487 0.012 0.000 1.004 243 N HN 0.105 nan 8.380 nan 0.000 0.499 244 A N 0.846 123.662 122.820 -0.006 0.000 1.948 244 A HA -0.160 4.190 4.320 0.049 0.000 0.220 244 A C 2.163 179.741 177.584 -0.009 0.000 1.177 244 A CA 2.162 54.195 52.037 -0.007 0.000 0.636 244 A CB -1.009 17.986 19.000 -0.008 0.000 0.815 244 A HN 0.384 nan 8.150 nan 0.000 0.449 245 V N -2.043 117.862 119.914 -0.014 0.000 2.867 245 V HA -0.129 4.021 4.120 0.049 0.000 0.260 245 V C 1.982 178.066 176.094 -0.017 0.000 1.099 245 V CA 1.826 64.113 62.300 -0.021 0.000 1.122 245 V CB -0.944 30.855 31.823 -0.040 0.000 0.708 245 V HN 0.481 nan 8.190 nan 0.000 0.490 246 L N -0.291 120.924 121.223 -0.013 0.000 2.395 246 L HA 0.124 4.494 4.340 0.049 0.000 0.218 246 L C 1.554 178.422 176.870 -0.004 0.000 1.130 246 L CA 0.645 55.480 54.840 -0.009 0.000 0.826 246 L CB -0.363 41.689 42.059 -0.011 0.000 0.941 246 L HN 0.258 nan 8.230 nan 0.000 0.451 247 K N 1.366 121.763 120.400 -0.005 0.000 2.383 247 K HA 0.057 4.406 4.320 0.049 0.000 0.286 247 K C 0.106 176.704 176.600 -0.002 0.000 1.051 247 K CA -0.208 56.077 56.287 -0.004 0.000 0.974 247 K CB 0.583 33.081 32.500 -0.003 0.000 0.968 247 K HN -0.044 nan 8.250 nan 0.000 0.475 248 Q N 2.450 122.249 119.800 -0.003 0.000 2.237 248 Q HA 0.040 4.410 4.340 0.049 0.000 0.219 248 Q C 0.757 176.756 176.000 -0.003 0.000 0.999 248 Q CA -0.067 55.735 55.803 -0.002 0.000 0.959 248 Q CB 0.710 29.445 28.738 -0.006 0.000 1.173 248 Q HN 0.693 nan 8.270 nan 0.000 0.527 249 E N 0.841 121.039 120.200 -0.003 0.000 2.130 249 E HA -0.218 4.162 4.350 0.049 0.000 0.196 249 E C 0.730 177.328 176.600 -0.004 0.000 0.998 249 E CA 1.584 57.983 56.400 -0.002 0.000 0.806 249 E CB 0.149 29.848 29.700 -0.002 0.000 0.738 249 E HN 0.576 nan 8.360 nan 0.000 0.459 250 D N -0.709 119.687 120.400 -0.006 0.000 2.328 250 D HA -0.075 4.594 4.640 0.049 0.000 0.226 250 D C 0.194 176.490 176.300 -0.006 0.000 1.066 250 D CA 0.116 54.113 54.000 -0.006 0.000 0.861 250 D CB -0.059 40.736 40.800 -0.008 0.000 0.912 250 D HN 0.003 nan 8.370 nan 0.000 0.521 251 N N -0.722 117.975 118.700 -0.005 0.000 2.984 251 N HA -0.171 4.599 4.740 0.049 0.000 0.227 251 N C -0.178 175.328 175.510 -0.007 0.000 0.903 251 N CA 1.075 54.121 53.050 -0.005 0.000 0.995 251 N CB -1.892 36.593 38.487 -0.005 0.000 1.065 251 N HN 0.535 nan 8.380 nan 0.000 0.585 252 S N 0.129 115.823 115.700 -0.009 0.000 2.589 252 S HA 0.459 4.958 4.470 0.049 0.000 0.265 252 S C 0.734 175.328 174.600 -0.010 0.000 1.342 252 S CA -0.395 57.798 58.200 -0.011 0.000 1.005 252 S CB 1.195 64.387 63.200 -0.013 0.000 0.909 252 S HN 0.136 nan 8.310 nan 0.000 0.555 253 M N 1.713 121.305 119.600 -0.012 0.000 2.318 253 M HA 0.279 4.788 4.480 0.049 0.000 0.347 253 M C 0.884 177.178 176.300 -0.010 0.000 1.175 253 M CA -0.701 54.592 55.300 -0.012 0.000 1.075 253 M CB 1.309 33.899 32.600 -0.016 0.000 1.614 253 M HN 0.879 nan 8.290 nan 0.000 0.456 254 L N 3.418 124.639 121.223 -0.004 0.000 2.083 254 L HA -0.068 4.302 4.340 0.049 0.000 0.209 254 L C 0.612 177.481 176.870 -0.000 0.000 1.083 254 L CA 1.674 56.518 54.840 0.007 0.000 0.752 254 L CB 0.039 42.112 42.059 0.024 0.000 0.899 254 L HN 0.902 nan 8.230 nan 0.000 0.433 255 C N -3.211 116.081 119.300 -0.013 0.000 3.285 255 C HA 0.639 5.129 4.460 0.049 0.000 0.320 255 C C -0.097 174.875 174.990 -0.031 0.000 1.411 255 C CA -1.807 57.196 59.018 -0.025 0.000 1.429 255 C CB 0.897 28.614 27.740 -0.037 0.000 1.812 255 C HN 0.213 nan 8.230 nan 0.000 0.454 256 K N 0.504 120.882 120.400 -0.037 0.000 2.412 256 K HA 0.518 4.868 4.320 0.049 0.000 0.281 256 K C -0.586 175.988 176.600 -0.044 0.000 1.027 256 K CA 0.234 56.497 56.287 -0.040 0.000 0.989 256 K CB -0.489 31.986 32.500 -0.041 0.000 0.935 256 K HN 0.864 nan 8.250 nan 0.000 0.475 257 C N 3.560 122.831 119.300 -0.048 0.000 2.848 257 C HA 0.478 4.967 4.460 0.049 0.000 0.317 257 C C -0.402 174.538 174.990 -0.084 0.000 1.260 257 C CA -0.947 58.038 59.018 -0.056 0.000 1.656 257 C CB 1.383 29.099 27.740 -0.040 0.000 2.174 257 C HN 1.026 nan 8.230 nan 0.000 0.479 258 D N 0.323 120.657 120.400 -0.110 0.000 2.447 258 D HA 0.097 4.767 4.640 0.049 0.000 0.265 258 D C 0.686 176.848 176.300 -0.229 0.000 1.250 258 D CA -0.344 53.548 54.000 -0.180 0.000 1.046 258 D CB 0.281 40.944 40.800 -0.228 0.000 1.095 258 D HN 0.661 nan 8.370 nan 0.000 0.555 259 E N -1.467 118.487 120.200 -0.410 0.000 2.204 259 E HA -0.188 4.192 4.350 0.049 0.000 0.195 259 E C 0.961 177.344 176.600 -0.362 0.000 0.990 259 E CA 1.015 57.150 56.400 -0.442 0.000 0.821 259 E CB -0.297 29.031 29.700 -0.621 0.000 0.750 259 E HN 0.467 nan 8.360 nan 0.000 0.477 260 Y N -0.929 119.348 120.300 -0.037 0.000 2.466 260 Y HA 0.267 4.847 4.550 0.050 0.000 0.272 260 Y C 1.724 177.620 175.900 -0.007 0.000 1.169 260 Y CA 0.288 58.377 58.100 -0.017 0.000 1.285 260 Y CB 0.381 38.825 38.460 -0.026 0.000 1.078 260 Y HN 0.071 nan 8.280 nan 0.000 0.523 261 G N -0.498 108.337 108.800 0.059 0.000 2.175 261 G HA2 -0.281 3.708 3.960 0.049 0.000 0.244 261 G HA3 -0.281 3.708 3.960 0.049 0.000 0.244 261 G C 0.288 175.210 174.900 0.037 0.000 0.982 261 G CA 0.203 45.326 45.100 0.039 0.000 0.641 261 G HN 0.251 nan 8.290 nan 0.000 0.527 262 S N 0.367 116.092 115.700 0.041 0.000 2.564 262 S HA 0.508 5.007 4.470 0.049 0.000 0.278 262 S C 0.873 175.457 174.600 -0.027 0.000 1.333 262 S CA -0.231 57.976 58.200 0.013 0.000 1.048 262 S CB 0.938 64.130 63.200 -0.013 0.000 0.900 262 S HN 0.373 nan 8.310 nan 0.000 0.505 263 I N 2.844 123.403 120.570 -0.019 0.000 2.471 263 I HA 0.082 4.281 4.170 0.049 0.000 0.286 263 I C -0.078 176.014 176.117 -0.041 0.000 1.079 263 I CA -0.459 60.824 61.300 -0.028 0.000 1.398 263 I CB 0.548 38.539 38.000 -0.016 0.000 1.403 263 I HN 0.250 nan 8.210 nan 0.000 0.530 264 V N 7.847 127.731 119.914 -0.049 0.000 2.521 264 V HA 0.149 4.298 4.120 0.049 0.000 0.286 264 V C 0.312 176.387 176.094 -0.032 0.000 1.034 264 V CA -0.148 62.123 62.300 -0.047 0.000 1.045 264 V CB 0.947 32.741 31.823 -0.048 0.000 0.974 264 V HN 0.579 nan 8.190 nan 0.000 0.480 265 V N 1.706 121.607 119.914 -0.021 0.000 3.078 265 V HA 0.819 4.968 4.120 0.049 0.000 0.311 265 V C -0.588 175.488 176.094 -0.030 0.000 1.138 265 V CA -1.031 61.263 62.300 -0.009 0.000 1.007 265 V CB 2.165 34.001 31.823 0.022 0.000 1.045 265 V HN 0.774 nan 8.190 nan 0.000 0.432 266 D N 0.849 121.242 120.400 -0.013 0.000 2.511 266 D HA 0.316 4.986 4.640 0.049 0.000 0.276 266 D C 0.677 176.976 176.300 -0.002 0.000 1.220 266 D CA -0.787 53.188 54.000 -0.042 0.000 1.077 266 D CB 0.414 41.226 40.800 0.020 0.000 1.126 266 D HN 0.430 nan 8.370 nan 0.000 0.583 267 F N -0.851 119.127 119.950 0.047 0.000 2.546 267 F HA -0.053 4.503 4.527 0.048 0.000 0.298 267 F C 1.945 177.768 175.800 0.039 0.000 1.120 267 F CA 0.431 58.453 58.000 0.037 0.000 1.456 267 F CB 0.284 39.297 39.000 0.022 0.000 1.088 267 F HN 0.129 nan 8.300 nan 0.000 0.572 268 S N -0.208 115.627 115.700 0.226 0.000 2.605 268 S HA 0.041 4.540 4.470 0.049 0.000 0.217 268 S C 0.919 175.624 174.600 0.174 0.000 0.958 268 S CA 0.053 58.354 58.200 0.168 0.000 0.919 268 S CB 0.108 63.407 63.200 0.166 0.000 0.780 268 S HN 0.294 nan 8.310 nan 0.000 0.507 269 M N 0.056 119.757 119.600 0.167 0.000 2.899 269 M HA -0.165 4.344 4.480 0.049 0.000 0.195 269 M C -0.448 175.998 176.300 0.244 0.000 0.603 269 M CA 0.937 56.338 55.300 0.169 0.000 0.712 269 M CB -2.177 30.510 32.600 0.144 0.000 2.569 269 M HN 0.290 nan 8.290 nan 0.000 0.406 270 K N 1.255 121.783 120.400 0.214 0.000 2.249 270 K HA 0.420 4.770 4.320 0.049 0.000 0.280 270 K C 1.170 177.743 176.600 -0.045 0.000 1.033 270 K CA 0.234 56.570 56.287 0.081 0.000 0.946 270 K CB 1.107 33.652 32.500 0.074 0.000 1.005 270 K HN 0.419 nan 8.250 nan 0.000 0.469 271 T N -1.433 113.021 114.554 -0.167 0.000 2.833 271 T HA 0.034 4.413 4.350 0.049 0.000 0.292 271 T C 1.131 175.760 174.700 -0.119 0.000 1.031 271 T CA -0.630 61.394 62.100 -0.126 0.000 0.937 271 T CB 0.413 69.196 68.868 -0.141 0.000 1.256 271 T HN 0.675 nan 8.240 nan 0.000 0.551 272 N N -0.446 118.203 118.700 -0.085 0.000 2.461 272 N HA 0.028 4.797 4.740 0.049 0.000 0.188 272 N C -0.281 175.188 175.510 -0.068 0.000 1.134 272 N CA -0.133 52.878 53.050 -0.065 0.000 0.878 272 N CB -0.257 38.204 38.487 -0.044 0.000 0.972 272 N HN 0.361 nan 8.380 nan 0.000 0.456 273 V N 1.363 121.220 119.914 -0.095 0.000 2.398 273 V HA 0.174 4.324 4.120 0.049 0.000 0.286 273 V C 0.354 176.374 176.094 -0.123 0.000 1.026 273 V CA -0.839 61.421 62.300 -0.066 0.000 0.868 273 V CB 1.722 33.545 31.823 -0.000 0.000 0.982 273 V HN 0.175 nan 8.190 nan 0.000 0.443 274 Q N 2.323 122.082 119.800 -0.068 0.000 2.300 274 Q HA 0.301 4.671 4.340 0.049 0.000 0.280 274 Q C 1.308 177.215 176.000 -0.154 0.000 1.033 274 Q CA 1.217 56.968 55.803 -0.086 0.000 0.903 274 Q CB 0.716 29.509 28.738 0.092 0.000 1.195 274 Q HN 1.194 nan 8.270 nan 0.000 0.386 275 G N 2.407 110.795 108.800 -0.686 0.000 2.176 275 G HA2 -0.271 3.718 3.960 0.049 0.000 0.253 275 G HA3 -0.271 3.718 3.960 0.049 0.000 0.253 275 G C -0.515 174.007 174.900 -0.629 0.000 0.979 275 G CA 0.179 44.817 45.100 -0.771 0.000 0.641 275 G HN 0.473 nan 8.290 nan 0.000 0.530 276 L N 0.925 121.635 121.223 -0.855 0.000 2.325 276 L HA 0.885 5.254 4.340 0.049 0.000 0.281 276 L C -0.699 175.596 176.870 -0.958 0.000 1.004 276 L CA -1.425 52.977 54.840 -0.729 0.000 0.823 276 L CB 0.811 42.664 42.059 -0.343 0.000 1.236 276 L HN 0.045 nan 8.230 nan 0.000 0.415 277 F N 3.411 123.254 119.950 -0.180 0.000 2.611 277 F HA 0.927 5.484 4.527 0.049 0.000 0.324 277 F C 0.206 175.955 175.800 -0.085 0.000 1.061 277 F CA -0.556 57.381 58.000 -0.105 0.000 0.954 277 F CB 1.910 40.859 39.000 -0.085 0.000 1.301 277 F HN 0.587 nan 8.300 nan 0.000 0.482 278 A N 0.682 123.582 122.820 0.133 0.000 2.556 278 A HA 0.987 5.336 4.320 0.049 0.000 0.294 278 A C -1.715 175.917 177.584 0.081 0.000 1.091 278 A CA -0.555 51.524 52.037 0.070 0.000 0.704 278 A CB 1.660 20.677 19.000 0.027 0.000 1.300 278 A HN 1.427 nan 8.150 nan 0.000 0.406 279 A N 0.056 122.915 122.820 0.066 0.000 2.540 279 A HA 0.925 5.275 4.320 0.049 0.000 0.297 279 A C 0.328 177.954 177.584 0.070 0.000 1.056 279 A CA 0.487 52.566 52.037 0.069 0.000 0.700 279 A CB 0.628 19.667 19.000 0.065 0.000 1.280 279 A HN 2.932 nan 8.150 nan 0.000 0.398 280 G N 1.440 110.285 108.800 0.076 0.000 2.466 280 G HA2 -0.072 3.918 3.960 0.049 0.000 0.218 280 G HA3 -0.072 3.918 3.960 0.049 0.000 0.218 280 G C 0.148 175.095 174.900 0.078 0.000 1.237 280 G CA 0.587 45.736 45.100 0.083 0.000 0.954 280 G HN 0.787 nan 8.290 nan 0.000 0.580 281 D N -0.235 120.220 120.400 0.092 0.000 2.310 281 D HA 0.019 4.689 4.640 0.049 0.000 0.212 281 D C 2.284 178.652 176.300 0.114 0.000 0.965 281 D CA 0.913 54.976 54.000 0.104 0.000 0.879 281 D CB 0.017 40.923 40.800 0.176 0.000 0.921 281 D HN 0.370 nan 8.370 nan 0.000 0.510 282 I N 0.729 121.358 120.570 0.098 0.000 2.676 282 I HA -0.105 4.094 4.170 0.049 0.000 0.259 282 I C 0.515 176.660 176.117 0.048 0.000 1.194 282 I CA 0.494 61.843 61.300 0.082 0.000 1.473 282 I CB -0.043 37.992 38.000 0.058 0.000 1.096 282 I HN -0.122 nan 8.210 nan 0.000 0.443 283 R N 1.160 121.681 120.500 0.036 0.000 2.573 283 R HA 0.482 4.852 4.340 0.049 0.000 0.272 283 R C 0.046 176.331 176.300 -0.025 0.000 1.009 283 R CA -0.749 55.357 56.100 0.011 0.000 1.059 283 R CB -0.331 29.985 30.300 0.027 0.000 1.112 283 R HN 0.268 nan 8.270 nan 0.000 0.517 284 I N -0.966 119.558 120.570 -0.076 0.000 2.845 284 I HA 0.082 4.282 4.170 0.049 0.000 0.296 284 I C -0.698 175.355 176.117 -0.108 0.000 1.216 284 I CA -0.144 61.013 61.300 -0.238 0.000 1.438 284 I CB -0.349 37.444 38.000 -0.344 0.000 1.342 284 I HN 0.770 nan 8.210 nan 0.000 0.577 285 F N 2.154 122.098 119.950 -0.011 0.000 3.034 285 F HA -0.233 4.323 4.527 0.049 0.000 0.286 285 F C 1.288 177.070 175.800 -0.029 0.000 0.804 285 F CA 0.589 58.572 58.000 -0.028 0.000 1.161 285 F CB -2.112 36.867 39.000 -0.035 0.000 1.317 285 F HN 0.834 nan 8.300 nan 0.000 0.453 286 A N 0.321 123.187 122.820 0.075 0.000 2.545 286 A HA 0.370 4.719 4.320 0.049 0.000 0.253 286 A C -0.682 176.914 177.584 0.021 0.000 1.074 286 A CA -0.479 51.586 52.037 0.047 0.000 0.760 286 A CB -0.013 18.996 19.000 0.016 0.000 1.005 286 A HN 0.136 nan 8.150 nan 0.000 0.506 287 P HA -0.043 nan 4.420 nan 0.000 0.226 287 P C -0.255 177.036 177.300 -0.014 0.000 1.153 287 P CA 0.509 63.611 63.100 0.003 0.000 0.777 287 P CB -0.023 31.686 31.700 0.015 0.000 0.794 288 K N -0.815 119.586 120.400 0.002 0.000 3.353 288 K HA -0.124 4.226 4.320 0.049 0.000 0.272 288 K C -0.417 176.210 176.600 0.046 0.000 1.071 288 K CA 0.392 56.687 56.287 0.014 0.000 0.789 288 K CB -1.654 30.824 32.500 -0.038 0.000 1.325 288 K HN 0.315 nan 8.250 nan 0.000 0.464 289 Q N -0.397 119.443 119.800 0.066 0.000 2.421 289 Q HA 0.280 4.649 4.340 0.049 0.000 0.280 289 Q C 1.236 177.318 176.000 0.135 0.000 1.085 289 Q CA -0.602 55.253 55.803 0.088 0.000 0.807 289 Q CB 2.145 30.929 28.738 0.077 0.000 1.405 289 Q HN -0.000 nan 8.270 nan 0.000 0.419 290 V N 0.994 121.012 119.914 0.172 0.000 2.343 290 V HA -0.186 3.963 4.120 0.049 0.000 0.247 290 V C 2.055 178.404 176.094 0.424 0.000 1.051 290 V CA 1.923 64.372 62.300 0.249 0.000 1.036 290 V CB -0.347 31.609 31.823 0.222 0.000 0.654 290 V HN 0.647 nan 8.190 nan 0.000 0.451 291 V N -0.618 119.578 119.914 0.470 0.000 2.407 291 V HA -0.281 3.869 4.120 0.049 0.000 0.248 291 V C 2.416 178.641 176.094 0.220 0.000 1.055 291 V CA 2.635 65.162 62.300 0.378 0.000 1.049 291 V CB -0.335 31.527 31.823 0.064 0.000 0.662 291 V HN 0.744 nan 8.190 nan 0.000 0.455 292 C N 0.242 119.639 119.300 0.160 0.000 2.446 292 C HA -0.014 4.476 4.460 0.049 0.000 0.277 292 C C 3.042 178.110 174.990 0.129 0.000 1.275 292 C CA 0.828 59.915 59.018 0.116 0.000 1.727 292 C CB -1.564 26.229 27.740 0.088 0.000 2.010 292 C HN 0.693 nan 8.230 nan 0.000 0.486 293 A N 0.738 123.649 122.820 0.151 0.000 1.902 293 A HA 0.055 4.405 4.320 0.049 0.000 0.217 293 A C 2.370 180.057 177.584 0.172 0.000 1.181 293 A CA 2.127 54.250 52.037 0.143 0.000 0.623 293 A CB -0.901 18.178 19.000 0.132 0.000 0.818 293 A HN 0.579 nan 8.150 nan 0.000 0.443 294 A N -0.748 122.228 122.820 0.260 0.000 1.902 294 A HA -0.096 4.253 4.320 0.049 0.000 0.217 294 A C 2.491 180.167 177.584 0.153 0.000 1.181 294 A CA 2.170 54.393 52.037 0.310 0.000 0.623 294 A CB -0.977 18.336 19.000 0.521 0.000 0.818 294 A HN 0.623 nan 8.150 nan 0.000 0.443 295 S N -0.101 115.667 115.700 0.114 0.000 2.368 295 S HA -0.212 4.288 4.470 0.049 0.000 0.225 295 S C 1.669 176.262 174.600 -0.012 0.000 1.030 295 S CA 1.847 60.058 58.200 0.018 0.000 0.999 295 S CB -0.570 62.648 63.200 0.031 0.000 0.844 295 S HN 0.547 nan 8.310 nan 0.000 0.459 296 D N 0.893 121.318 120.400 0.042 0.000 2.104 296 D HA -0.037 4.633 4.640 0.049 0.000 0.194 296 D C 2.132 178.438 176.300 0.010 0.000 0.994 296 D CA 1.413 55.438 54.000 0.041 0.000 0.830 296 D CB -1.137 39.705 40.800 0.070 0.000 0.959 296 D HN 0.541 nan 8.370 nan 0.000 0.452 297 G N 0.627 109.443 108.800 0.026 0.000 2.421 297 G HA2 -0.192 3.798 3.960 0.049 0.000 0.216 297 G HA3 -0.192 3.798 3.960 0.049 0.000 0.216 297 G C 1.723 176.577 174.900 -0.076 0.000 1.171 297 G CA 1.395 46.506 45.100 0.019 0.000 0.775 297 G HN 0.412 nan 8.290 nan 0.000 0.543 298 A N 0.262 122.955 122.820 -0.212 0.000 1.902 298 A HA -0.029 4.320 4.320 0.049 0.000 0.217 298 A C 2.543 179.885 177.584 -0.403 0.000 1.181 298 A CA 2.518 54.186 52.037 -0.614 0.000 0.623 298 A CB -0.998 17.300 19.000 -1.169 0.000 0.818 298 A HN 0.308 nan 8.150 nan 0.000 0.443 299 T N 0.346 114.759 114.554 -0.235 0.000 2.708 299 T HA -0.033 4.346 4.350 0.049 0.000 0.266 299 T C 2.236 176.866 174.700 -0.117 0.000 1.037 299 T CA 1.683 63.703 62.100 -0.134 0.000 1.146 299 T CB -0.495 68.347 68.868 -0.044 0.000 0.865 299 T HN 0.604 nan 8.240 nan 0.000 0.435 300 A N 1.448 124.209 122.820 -0.099 0.000 1.902 300 A HA 0.156 4.505 4.320 0.049 0.000 0.217 300 A C 2.647 180.062 177.584 -0.282 0.000 1.181 300 A CA 1.841 53.791 52.037 -0.145 0.000 0.623 300 A CB -1.104 17.880 19.000 -0.027 0.000 0.818 300 A HN 0.509 nan 8.150 nan 0.000 0.443 301 A N -0.247 122.472 122.820 -0.169 0.000 1.902 301 A HA -0.036 4.313 4.320 0.049 0.000 0.217 301 A C 2.158 179.663 177.584 -0.132 0.000 1.181 301 A CA 1.471 53.432 52.037 -0.127 0.000 0.623 301 A CB -0.604 18.397 19.000 0.000 0.000 0.818 301 A HN 0.474 nan 8.150 nan 0.000 0.443 302 L N -0.389 120.764 121.223 -0.117 0.000 2.046 302 L HA -0.176 4.193 4.340 0.049 0.000 0.208 302 L C 2.841 179.651 176.870 -0.100 0.000 1.077 302 L CA 1.498 56.294 54.840 -0.072 0.000 0.747 302 L CB -0.434 41.589 42.059 -0.059 0.000 0.896 302 L HN 0.328 nan 8.230 nan 0.000 0.432 303 S N -0.631 114.952 115.700 -0.195 0.000 2.368 303 S HA -0.138 4.361 4.470 0.049 0.000 0.224 303 S C 2.058 176.426 174.600 -0.387 0.000 1.029 303 S CA 1.075 59.129 58.200 -0.243 0.000 0.988 303 S CB -0.218 62.812 63.200 -0.283 0.000 0.838 303 S HN 0.151 nan 8.310 nan 0.000 0.462 304 V N 2.135 121.666 119.914 -0.638 0.000 2.287 304 V HA -0.205 3.945 4.120 0.049 0.000 0.248 304 V C 2.065 178.153 176.094 -0.011 0.000 1.053 304 V CA 1.655 63.735 62.300 -0.367 0.000 1.027 304 V CB -0.649 31.003 31.823 -0.285 0.000 0.646 304 V HN 0.433 nan 8.190 nan 0.000 0.447 305 I N -0.175 120.372 120.570 -0.037 0.000 2.163 305 I HA -0.247 3.953 4.170 0.049 0.000 0.243 305 I C 2.551 178.690 176.117 0.037 0.000 1.085 305 I CA 1.800 63.106 61.300 0.010 0.000 1.347 305 I CB -0.382 37.614 38.000 -0.007 0.000 1.044 305 I HN 0.242 nan 8.210 nan 0.000 0.408 306 S N -0.370 115.372 115.700 0.070 0.000 2.368 306 S HA -0.228 4.272 4.470 0.049 0.000 0.224 306 S C 1.940 176.711 174.600 0.284 0.000 1.029 306 S CA 1.205 59.491 58.200 0.142 0.000 0.988 306 S CB -0.473 62.859 63.200 0.221 0.000 0.838 306 S HN 0.449 nan 8.310 nan 0.000 0.462 307 Y N 2.291 122.707 120.300 0.193 0.000 2.145 307 Y HA -0.066 4.514 4.550 0.049 0.000 0.286 307 Y C 1.811 177.826 175.900 0.193 0.000 1.145 307 Y CA 1.322 59.582 58.100 0.267 0.000 1.148 307 Y CB -0.417 38.252 38.460 0.347 0.000 0.981 307 Y HN 0.137 nan 8.280 nan 0.000 0.507 308 L N -0.212 121.081 121.223 0.116 0.000 2.291 308 L HA -0.133 4.237 4.340 0.049 0.000 0.214 308 L C 2.255 179.081 176.870 -0.074 0.000 1.120 308 L CA 1.218 56.059 54.840 0.001 0.000 0.799 308 L CB -0.417 41.700 42.059 0.098 0.000 0.925 308 L HN 0.239 nan 8.230 nan 0.000 0.446 309 E N -0.924 119.212 120.200 -0.106 0.000 2.047 309 E HA -0.096 4.284 4.350 0.049 0.000 0.191 309 E C 0.573 177.035 176.600 -0.231 0.000 0.987 309 E CA 0.742 57.021 56.400 -0.202 0.000 0.799 309 E CB 0.102 29.612 29.700 -0.317 0.000 0.752 309 E HN 0.518 nan 8.360 nan 0.000 0.449 310 H N 0.000 119.027 119.070 -0.071 0.000 2.539 310 H HA 0.000 4.585 4.556 0.049 0.000 0.296 310 H CA 0.000 56.001 56.048 -0.079 0.000 1.023 310 H CB 0.000 29.737 29.762 -0.041 0.000 1.292 310 H HN 0.000 nan 8.280 nan 0.000 0.496