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 1fvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PYCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 Q N -0.821 118.917 119.800 -0.103 0.000 2.123 2 Q HA 0.164 4.504 4.340 0.001 0.000 0.196 2 Q C -0.526 175.253 176.000 -0.370 0.000 0.958 2 Q CA 1.157 56.797 55.803 -0.271 0.000 0.841 2 Q CB 0.061 28.570 28.738 -0.381 0.000 0.915 2 Q HN 0.678 nan 8.270 nan 0.000 0.455 3 Y N 0.721 120.946 120.300 -0.124 0.000 2.328 3 Y HA 0.342 4.893 4.550 0.001 0.000 0.337 3 Y C -0.204 175.773 175.900 0.129 0.000 0.966 3 Y CA -0.653 57.421 58.100 -0.044 0.000 1.136 3 Y CB 1.389 39.665 38.460 -0.307 0.000 1.170 3 Y HN -0.139 nan 8.280 nan 0.000 0.470 4 E N 1.586 121.927 120.200 0.233 0.000 2.266 4 E HA 0.150 4.501 4.350 0.001 0.000 0.268 4 E C -1.440 174.995 176.600 -0.275 0.000 0.879 4 E CA -1.195 55.241 56.400 0.061 0.000 0.762 4 E CB 2.017 31.719 29.700 0.003 0.000 1.199 4 E HN 0.473 nan 8.360 nan 0.000 0.422 5 D N 0.804 120.969 120.400 -0.392 0.000 2.458 5 D HA 0.065 4.706 4.640 0.001 0.000 0.243 5 D C 0.974 177.075 176.300 -0.331 0.000 1.146 5 D CA 1.751 55.366 54.000 -0.641 0.000 0.877 5 D CB 0.867 41.525 40.800 -0.236 0.000 1.176 5 D HN 0.702 nan 8.370 nan 0.000 0.461 6 G N 3.379 111.992 108.800 -0.312 0.000 2.217 6 G HA2 -0.317 3.643 3.960 0.001 0.000 0.246 6 G HA3 -0.317 3.643 3.960 0.001 0.000 0.246 6 G C 1.025 175.865 174.900 -0.100 0.000 0.990 6 G CA 0.937 45.953 45.100 -0.139 0.000 0.627 6 G HN 0.635 nan 8.290 nan 0.000 0.522 7 K N 0.340 120.661 120.400 -0.131 0.000 2.467 7 K HA 0.245 4.565 4.320 0.001 0.000 0.231 7 K C 2.395 179.012 176.600 0.029 0.000 1.065 7 K CA 1.218 57.484 56.287 -0.034 0.000 1.004 7 K CB -0.410 32.081 32.500 -0.015 0.000 1.309 7 K HN 0.219 nan 8.250 nan 0.000 0.462 8 Q N 0.083 119.946 119.800 0.106 0.000 2.360 8 Q HA 0.083 4.424 4.340 0.001 0.000 0.202 8 Q C -0.563 175.591 176.000 0.257 0.000 0.915 8 Q CA 0.005 55.927 55.803 0.197 0.000 0.943 8 Q CB 0.209 29.104 28.738 0.262 0.000 1.064 8 Q HN 0.481 nan 8.270 nan 0.000 0.511 9 Y N -1.897 118.441 120.300 0.063 0.000 2.641 9 Y HA 0.624 5.173 4.550 -0.001 0.000 0.333 9 Y C -1.128 174.823 175.900 0.085 0.000 1.174 9 Y CA -1.050 57.081 58.100 0.052 0.000 1.057 9 Y CB 0.676 39.155 38.460 0.032 0.000 1.322 9 Y HN -0.032 nan 8.280 nan 0.000 0.457 10 T N -0.708 113.916 114.554 0.115 0.000 2.924 10 T HA 0.748 5.098 4.350 0.001 0.000 0.291 10 T C -0.777 174.078 174.700 0.258 0.000 1.045 10 T CA -0.843 61.283 62.100 0.044 0.000 1.015 10 T CB 1.742 70.641 68.868 0.052 0.000 1.103 10 T HN 0.763 nan 8.240 nan 0.000 0.496 11 T N 2.716 117.396 114.554 0.211 0.000 2.829 11 T HA 0.476 4.826 4.350 0.001 0.000 0.282 11 T C 0.269 175.055 174.700 0.143 0.000 0.990 11 T CA -0.753 61.507 62.100 0.267 0.000 1.028 11 T CB 0.570 69.607 68.868 0.282 0.000 0.951 11 T HN 0.507 nan 8.240 nan 0.000 0.460 12 L N 2.941 124.227 121.223 0.104 0.000 2.455 12 L HA 0.253 4.594 4.340 0.001 0.000 0.272 12 L C 2.055 178.951 176.870 0.043 0.000 1.174 12 L CA -0.207 54.681 54.840 0.080 0.000 0.869 12 L CB 0.108 42.207 42.059 0.067 0.000 1.130 12 L HN 1.009 nan 8.230 nan 0.000 0.474 13 E N 2.886 123.111 120.200 0.042 0.000 2.110 13 E HA -0.098 4.253 4.350 0.001 0.000 0.193 13 E C 1.153 177.761 176.600 0.013 0.000 0.988 13 E CA 1.819 58.236 56.400 0.027 0.000 0.804 13 E CB -0.274 29.440 29.700 0.024 0.000 0.745 13 E HN 0.623 nan 8.360 nan 0.000 0.458 14 K N 2.054 122.459 120.400 0.007 0.000 2.592 14 K HA 0.501 4.821 4.320 0.001 0.000 0.212 14 K C -2.710 173.880 176.600 -0.017 0.000 1.013 14 K CA -1.430 54.854 56.287 -0.005 0.000 1.034 14 K CB 0.398 32.893 32.500 -0.007 0.000 1.292 14 K HN 0.290 nan 8.250 nan 0.000 0.521 15 P HA 0.110 nan 4.420 nan 0.000 0.266 15 P C -0.257 177.017 177.300 -0.043 0.000 1.195 15 P CA -0.193 62.877 63.100 -0.051 0.000 0.768 15 P CB 1.060 32.717 31.700 -0.072 0.000 0.838 16 V N 3.048 122.932 119.914 -0.049 0.000 2.385 16 V HA 0.343 4.463 4.120 0.001 0.000 0.269 16 V C 0.923 177.000 176.094 -0.029 0.000 1.043 16 V CA -0.578 61.698 62.300 -0.039 0.000 0.906 16 V CB 0.469 32.261 31.823 -0.052 0.000 0.995 16 V HN 0.738 nan 8.190 nan 0.000 0.467 17 A N 4.058 126.867 122.820 -0.020 0.000 2.401 17 A HA 0.613 4.933 4.320 0.001 0.000 0.259 17 A C 1.426 179.008 177.584 -0.003 0.000 1.103 17 A CA 0.446 52.475 52.037 -0.013 0.000 0.789 17 A CB 0.173 19.168 19.000 -0.009 0.000 1.035 17 A HN 2.013 nan 8.150 nan 0.000 0.491 18 G N 0.383 109.183 108.800 -0.001 0.000 2.184 18 G HA2 0.114 4.074 3.960 0.001 0.000 0.264 18 G HA3 0.114 4.074 3.960 0.001 0.000 0.264 18 G C 0.638 175.546 174.900 0.015 0.000 0.975 18 G CA 0.538 45.643 45.100 0.008 0.000 0.642 18 G HN 2.141 nan 8.290 nan 0.000 0.536 19 A N 0.499 123.325 122.820 0.009 0.000 2.425 19 A HA 0.656 4.977 4.320 0.001 0.000 0.242 19 A C -0.933 176.656 177.584 0.009 0.000 1.077 19 A CA -0.396 51.650 52.037 0.015 0.000 0.781 19 A CB 0.046 19.049 19.000 0.005 0.000 1.020 19 A HN 0.247 nan 8.150 nan 0.000 0.494 20 P HA 0.098 nan 4.420 nan 0.000 0.268 20 P C 0.520 177.817 177.300 -0.005 0.000 1.208 20 P CA -0.122 62.967 63.100 -0.018 0.000 0.777 20 P CB 0.426 32.081 31.700 -0.075 0.000 0.875 21 Q N -0.076 119.722 119.800 -0.004 0.000 2.014 21 Q HA -0.082 4.259 4.340 0.001 0.000 0.207 21 Q C 0.018 176.032 176.000 0.024 0.000 0.993 21 Q CA 1.174 56.981 55.803 0.008 0.000 0.850 21 Q CB -0.182 28.556 28.738 -0.000 0.000 0.916 21 Q HN 0.229 nan 8.270 nan 0.000 0.417 22 V N 1.164 121.084 119.914 0.010 0.000 2.407 22 V HA 0.337 4.457 4.120 0.001 0.000 0.291 22 V C -0.875 175.218 176.094 -0.002 0.000 1.018 22 V CA -0.438 61.880 62.300 0.030 0.000 0.842 22 V CB 1.722 33.558 31.823 0.021 0.000 0.996 22 V HN 0.202 nan 8.190 nan 0.000 0.426 23 L N 4.530 125.780 121.223 0.045 0.000 2.325 23 L HA 0.647 4.988 4.340 0.001 0.000 0.281 23 L C -0.270 176.614 176.870 0.023 0.000 1.004 23 L CA -0.229 54.569 54.840 -0.069 0.000 0.823 23 L CB 1.823 43.840 42.059 -0.071 0.000 1.236 23 L HN 0.765 nan 8.230 nan 0.000 0.415 24 E N 3.870 124.007 120.200 -0.106 0.000 2.195 24 E HA 0.466 4.816 4.350 0.001 0.000 0.271 24 E C -1.786 174.787 176.600 -0.044 0.000 0.923 24 E CA -0.596 55.833 56.400 0.048 0.000 0.790 24 E CB 1.640 31.386 29.700 0.077 0.000 1.155 24 E HN 0.392 nan 8.360 nan 0.000 0.402 25 F N 4.244 124.359 119.950 0.275 0.000 2.532 25 F HA 0.549 5.077 4.527 0.000 0.000 0.321 25 F C -0.337 175.597 175.800 0.222 0.000 1.089 25 F CA -0.603 57.549 58.000 0.253 0.000 0.926 25 F CB 1.268 40.418 39.000 0.249 0.000 1.168 25 F HN 0.443 nan 8.300 nan 0.000 0.459 26 F N -0.079 119.872 119.950 0.002 0.000 2.779 26 F HA 0.799 5.327 4.527 0.001 0.000 0.316 26 F C -1.258 174.258 175.800 -0.474 0.000 1.164 26 F CA -1.434 56.454 58.000 -0.187 0.000 0.924 26 F CB 1.451 40.325 39.000 -0.210 0.000 1.348 26 F HN 0.342 nan 8.300 nan 0.000 0.467 27 S N 0.158 115.483 115.700 -0.625 0.000 2.536 27 S HA 0.545 5.016 4.470 0.001 0.000 0.271 27 S C -0.518 173.939 174.600 -0.238 0.000 1.134 27 S CA -0.552 57.143 58.200 -0.843 0.000 0.897 27 S CB 0.774 63.690 63.200 -0.474 0.000 1.094 27 S HN 0.598 nan 8.310 nan 0.000 0.473 28 F N 2.297 122.239 119.950 -0.014 0.000 2.604 28 F HA 0.242 4.769 4.527 0.001 0.000 0.298 28 F C 1.141 176.963 175.800 0.036 0.000 1.131 28 F CA 0.507 58.420 58.000 -0.144 0.000 1.457 28 F CB -0.181 38.640 39.000 -0.298 0.000 1.095 28 F HN 0.601 nan 8.300 nan 0.000 0.574 29 F N -1.129 118.978 119.950 0.261 0.000 2.754 29 F HA 0.129 4.656 4.527 0.001 0.000 0.297 29 F C 1.417 177.333 175.800 0.192 0.000 1.122 29 F CA -0.524 57.602 58.000 0.209 0.000 1.400 29 F CB -0.235 38.838 39.000 0.122 0.000 1.117 29 F HN -0.144 nan 8.300 nan 0.000 0.587 30 C N 3.220 122.736 119.300 0.359 0.000 2.442 30 C HA 0.265 4.725 4.460 0.001 0.000 0.362 30 C C -0.939 174.233 174.990 0.304 0.000 1.242 30 C CA -1.980 57.204 59.018 0.276 0.000 1.741 30 C CB 0.336 28.186 27.740 0.184 0.000 2.378 30 C HN 0.145 nan 8.230 nan 0.000 0.549 31 P HA -0.164 nan 4.420 nan 0.000 0.215 31 P C 1.236 178.682 177.300 0.243 0.000 1.157 31 P CA 1.469 64.689 63.100 0.200 0.000 0.868 31 P CB -0.198 31.585 31.700 0.137 0.000 0.788 32 Y N -0.147 120.188 120.300 0.059 0.000 2.293 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 32 Y C 2.164 178.063 175.900 -0.002 0.000 1.137 32 Y CA 0.231 58.341 58.100 0.017 0.000 1.202 32 Y CB -1.134 37.295 38.460 -0.052 0.000 0.990 32 Y HN -0.022 nan 8.280 nan 0.000 0.537 33 C N -1.015 118.295 119.300 0.017 0.000 2.425 33 C HA -0.190 4.271 4.460 0.001 0.000 0.277 33 C C 2.482 177.361 174.990 -0.186 0.000 1.280 33 C CA 1.053 60.057 59.018 -0.023 0.000 1.744 33 C CB -1.740 26.164 27.740 0.274 0.000 1.989 33 C HN 0.657 nan 8.230 nan 0.000 0.491 34 Y N 1.881 121.982 120.300 -0.332 0.000 2.145 34 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 34 Y C 2.634 178.261 175.900 -0.454 0.000 1.145 34 Y CA 1.754 59.425 58.100 -0.714 0.000 1.148 34 Y CB -0.496 37.789 38.460 -0.292 0.000 0.981 34 Y HN 0.303 nan 8.280 nan 0.000 0.507 35 Q N -0.646 119.197 119.800 0.072 0.000 2.020 35 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 35 Q C 2.268 178.203 176.000 -0.109 0.000 0.982 35 Q CA 1.680 57.510 55.803 0.045 0.000 0.838 35 Q CB -1.102 27.736 28.738 0.167 0.000 0.899 35 Q HN 0.482 nan 8.270 nan 0.000 0.423 36 F N 1.407 121.104 119.950 -0.421 0.000 2.063 36 F HA -0.257 4.271 4.527 0.001 0.000 0.298 36 F C 2.520 178.070 175.800 -0.418 0.000 1.109 36 F CA 1.943 59.677 58.000 -0.442 0.000 1.212 36 F CB -0.346 38.379 39.000 -0.457 0.000 0.973 36 F HN 0.166 nan 8.300 nan 0.000 0.480 37 E N -0.216 119.798 120.200 -0.309 0.000 2.042 37 E HA -0.100 4.251 4.350 0.001 0.000 0.189 37 E C 2.068 178.329 176.600 -0.564 0.000 0.974 37 E CA 1.312 57.470 56.400 -0.405 0.000 0.806 37 E CB -0.156 29.297 29.700 -0.411 0.000 0.769 37 E HN 0.193 nan 8.360 nan 0.000 0.451 38 E N -0.313 119.467 120.200 -0.699 0.000 2.122 38 E HA -0.014 4.337 4.350 0.001 0.000 0.190 38 E C 2.088 178.302 176.600 -0.642 0.000 0.977 38 E CA 0.893 56.899 56.400 -0.656 0.000 0.820 38 E CB 0.186 29.401 29.700 -0.808 0.000 0.770 38 E HN 0.221 nan 8.360 nan 0.000 0.462 39 V N 0.330 119.957 119.914 -0.479 0.000 2.690 39 V HA -0.046 4.075 4.120 0.001 0.000 0.240 39 V C 2.066 177.987 176.094 -0.287 0.000 1.078 39 V CA 0.516 62.650 62.300 -0.277 0.000 1.102 39 V CB -0.170 31.616 31.823 -0.063 0.000 0.800 39 V HN 0.090 nan 8.190 nan 0.000 0.479 40 L N -0.599 120.448 121.223 -0.292 0.000 2.209 40 L HA 0.198 4.538 4.340 0.001 0.000 0.207 40 L C 1.108 177.875 176.870 -0.172 0.000 1.094 40 L CA 1.134 55.860 54.840 -0.190 0.000 0.790 40 L CB -1.047 40.875 42.059 -0.228 0.000 0.932 40 L HN 0.482 nan 8.230 nan 0.000 0.447 41 H N -1.684 117.261 119.070 -0.208 0.000 2.826 41 H HA -0.166 4.390 4.556 0.001 0.000 0.306 41 H C 1.618 176.795 175.328 -0.252 0.000 1.235 41 H CA 0.508 56.439 56.048 -0.195 0.000 1.150 41 H CB -1.365 28.317 29.762 -0.134 0.000 1.409 41 H HN 0.170 nan 8.280 nan 0.000 0.420 42 I N 0.180 120.544 120.570 -0.343 0.000 2.113 42 I HA -0.281 3.889 4.170 0.001 0.000 0.242 42 I C 2.305 178.267 176.117 -0.258 0.000 1.064 42 I CA 1.859 62.868 61.300 -0.486 0.000 1.320 42 I CB -0.907 36.492 38.000 -1.001 0.000 1.028 42 I HN 0.242 nan 8.210 nan 0.000 0.406 43 S N 0.690 116.288 115.700 -0.170 0.000 2.359 43 S HA -0.201 4.270 4.470 0.001 0.000 0.224 43 S C 1.611 176.182 174.600 -0.049 0.000 1.035 43 S CA 1.534 59.687 58.200 -0.079 0.000 1.018 43 S CB -0.375 62.789 63.200 -0.060 0.000 0.876 43 S HN 0.458 nan 8.310 nan 0.000 0.448 44 D N 1.534 121.911 120.400 -0.038 0.000 2.104 44 D HA -0.072 4.568 4.640 0.001 0.000 0.194 44 D C 1.800 178.076 176.300 -0.040 0.000 0.994 44 D CA 0.873 54.856 54.000 -0.028 0.000 0.830 44 D CB -0.558 40.227 40.800 -0.025 0.000 0.959 44 D HN 0.360 nan 8.370 nan 0.000 0.452 45 N N 0.530 119.196 118.700 -0.056 0.000 2.166 45 N HA -0.097 4.643 4.740 0.001 0.000 0.186 45 N C 2.048 177.533 175.510 -0.042 0.000 1.019 45 N CA 0.503 53.519 53.050 -0.058 0.000 0.856 45 N CB 0.096 38.535 38.487 -0.081 0.000 0.993 45 N HN 0.065 nan 8.380 nan 0.000 0.426 46 V N 2.034 121.925 119.914 -0.038 0.000 2.307 46 V HA -0.197 3.923 4.120 0.001 0.000 0.245 46 V C 2.256 178.345 176.094 -0.007 0.000 1.045 46 V CA 1.486 63.784 62.300 -0.003 0.000 1.024 46 V CB -0.347 31.494 31.823 0.031 0.000 0.651 46 V HN 0.254 nan 8.190 nan 0.000 0.449 47 K N 0.228 120.621 120.400 -0.012 0.000 2.044 47 K HA -0.243 4.077 4.320 0.001 0.000 0.210 47 K C 2.099 178.691 176.600 -0.013 0.000 1.049 47 K CA 1.707 57.988 56.287 -0.010 0.000 0.927 47 K CB -0.286 32.209 32.500 -0.009 0.000 0.713 47 K HN 0.347 nan 8.250 nan 0.000 0.443 48 K N 0.605 120.994 120.400 -0.019 0.000 2.519 48 K HA -0.116 4.205 4.320 0.001 0.000 0.196 48 K C 1.488 178.078 176.600 -0.016 0.000 1.041 48 K CA 0.990 57.265 56.287 -0.020 0.000 0.954 48 K CB 0.119 32.603 32.500 -0.027 0.000 0.774 48 K HN 0.038 nan 8.250 nan 0.000 0.480 49 K N -0.359 120.032 120.400 -0.014 0.000 2.440 49 K HA 0.214 4.535 4.320 0.001 0.000 0.207 49 K C -0.253 176.339 176.600 -0.013 0.000 1.112 49 K CA -0.195 56.084 56.287 -0.012 0.000 1.036 49 K CB 0.653 33.147 32.500 -0.011 0.000 0.935 49 K HN -0.033 nan 8.250 nan 0.000 0.564 50 L N 2.703 123.918 121.223 -0.013 0.000 2.461 50 L HA 0.126 4.466 4.340 0.001 0.000 0.272 50 L C -1.955 174.906 176.870 -0.015 0.000 1.197 50 L CA -1.678 53.152 54.840 -0.016 0.000 0.836 50 L CB -0.000 42.051 42.059 -0.013 0.000 1.105 50 L HN -0.060 nan 8.230 nan 0.000 0.477 51 P HA 0.122 nan 4.420 nan 0.000 0.272 51 P C -0.471 176.822 177.300 -0.012 0.000 1.254 51 P CA -0.273 62.817 63.100 -0.016 0.000 0.795 51 P CB 0.338 32.026 31.700 -0.021 0.000 1.022 52 E N -0.225 119.969 120.200 -0.010 0.000 2.338 52 E HA 0.434 4.785 4.350 0.001 0.000 0.272 52 E C 1.146 177.741 176.600 -0.008 0.000 1.029 52 E CA -0.136 56.259 56.400 -0.008 0.000 0.872 52 E CB -0.581 29.115 29.700 -0.007 0.000 1.015 52 E HN 0.874 nan 8.360 nan 0.000 0.417 53 G N 0.383 109.179 108.800 -0.007 0.000 2.175 53 G HA2 -0.191 3.770 3.960 0.001 0.000 0.244 53 G HA3 -0.191 3.770 3.960 0.001 0.000 0.244 53 G C 0.344 175.240 174.900 -0.007 0.000 0.982 53 G CA 0.145 45.242 45.100 -0.006 0.000 0.641 53 G HN 1.359 nan 8.290 nan 0.000 0.527 54 V N 0.964 120.873 119.914 -0.008 0.000 2.350 54 V HA 0.771 4.891 4.120 0.001 0.000 0.276 54 V C 0.599 176.689 176.094 -0.007 0.000 1.028 54 V CA 0.097 62.392 62.300 -0.009 0.000 0.860 54 V CB 0.992 32.807 31.823 -0.013 0.000 0.990 54 V HN 0.778 nan 8.190 nan 0.000 0.453 55 K N 4.869 125.265 120.400 -0.007 0.000 2.123 55 K HA 0.825 5.145 4.320 0.001 0.000 0.259 55 K C -0.527 176.065 176.600 -0.012 0.000 0.960 55 K CA -0.690 55.593 56.287 -0.007 0.000 0.872 55 K CB 1.519 34.016 32.500 -0.005 0.000 1.079 55 K HN 0.703 nan 8.250 nan 0.000 0.440 56 M N 2.418 122.012 119.600 -0.011 0.000 2.180 56 M HA 0.313 4.794 4.480 0.001 0.000 0.350 56 M C -0.756 175.523 176.300 -0.035 0.000 1.125 56 M CA -0.555 54.734 55.300 -0.018 0.000 1.031 56 M CB 1.866 34.465 32.600 -0.002 0.000 1.623 56 M HN 0.759 nan 8.290 nan 0.000 0.451 57 T N 3.708 118.203 114.554 -0.097 0.000 2.807 57 T HA 0.391 4.742 4.350 0.001 0.000 0.279 57 T C -0.638 173.924 174.700 -0.230 0.000 0.993 57 T CA -0.720 61.269 62.100 -0.186 0.000 0.970 57 T CB 1.568 70.220 68.868 -0.361 0.000 0.950 57 T HN 0.508 nan 8.240 nan 0.000 0.441 58 K N 2.880 123.255 120.400 -0.041 0.000 2.358 58 K HA 0.512 4.832 4.320 0.001 0.000 0.260 58 K C -1.577 175.310 176.600 0.479 0.000 0.956 58 K CA -0.667 55.697 56.287 0.129 0.000 0.834 58 K CB 0.843 33.493 32.500 0.249 0.000 1.102 58 K HN 0.432 nan 8.250 nan 0.000 0.431 59 Y N 1.479 121.895 120.300 0.193 0.000 2.509 59 Y HA 0.297 4.847 4.550 0.001 0.000 0.341 59 Y C 0.276 176.199 175.900 0.038 0.000 1.038 59 Y CA -1.239 56.990 58.100 0.216 0.000 1.089 59 Y CB 1.245 39.703 38.460 -0.003 0.000 1.241 59 Y HN 0.552 nan 8.280 nan 0.000 0.468 60 H N 1.716 120.755 119.070 -0.052 0.000 2.496 60 H HA 0.669 5.225 4.556 0.001 0.000 0.342 60 H C -0.977 174.232 175.328 -0.198 0.000 1.170 60 H CA -0.520 55.178 56.048 -0.584 0.000 1.274 60 H CB 1.934 31.328 29.762 -0.613 0.000 1.538 60 H HN 0.541 nan 8.280 nan 0.000 0.542 61 V N 1.517 121.028 119.914 -0.672 0.000 2.919 61 V HA 0.327 4.447 4.120 0.001 0.000 0.316 61 V C 0.188 176.032 176.094 -0.416 0.000 1.077 61 V CA -0.970 61.054 62.300 -0.460 0.000 0.977 61 V CB 1.969 33.317 31.823 -0.792 0.000 1.039 61 V HN 0.725 nan 8.190 nan 0.000 0.441 62 N N 1.277 119.830 118.700 -0.245 0.000 2.405 62 N HA 0.078 4.819 4.740 0.001 0.000 0.175 62 N C 1.151 176.600 175.510 -0.101 0.000 1.051 62 N CA 1.199 54.193 53.050 -0.093 0.000 0.899 62 N CB -0.303 38.193 38.487 0.014 0.000 1.000 62 N HN 0.939 nan 8.380 nan 0.000 0.451 63 F N -0.250 119.672 119.950 -0.047 0.000 2.788 63 F HA 0.303 4.830 4.527 0.001 0.000 0.300 63 F C 0.269 176.028 175.800 -0.069 0.000 1.229 63 F CA -0.028 57.939 58.000 -0.055 0.000 1.446 63 F CB -0.659 38.307 39.000 -0.056 0.000 1.118 63 F HN -0.198 nan 8.300 nan 0.000 0.579 64 M N 0.257 119.782 119.600 -0.126 0.000 2.386 64 M HA 0.511 4.991 4.480 0.001 0.000 0.293 64 M C 0.768 176.878 176.300 -0.315 0.000 1.120 64 M CA -0.223 54.999 55.300 -0.130 0.000 0.909 64 M CB 2.309 34.857 32.600 -0.087 0.000 1.661 64 M HN 0.174 nan 8.290 nan 0.000 0.452 65 G N 1.350 109.807 108.800 -0.572 0.000 2.176 65 G HA2 -0.110 3.850 3.960 0.001 0.000 0.253 65 G HA3 -0.110 3.850 3.960 0.001 0.000 0.253 65 G C 0.597 175.236 174.900 -0.435 0.000 0.979 65 G CA 0.329 44.795 45.100 -1.056 0.000 0.641 65 G HN 1.490 nan 8.290 nan 0.000 0.530 66 G N 0.287 108.958 108.800 -0.214 0.000 2.660 66 G HA2 -0.447 3.513 3.960 0.001 0.000 0.321 66 G HA3 -0.447 3.513 3.960 0.001 0.000 0.321 66 G C 0.994 175.874 174.900 -0.033 0.000 1.246 66 G CA 1.255 46.301 45.100 -0.090 0.000 1.000 66 G HN 0.683 nan 8.290 nan 0.000 0.550 67 D N 0.060 120.458 120.400 -0.003 0.000 2.092 67 D HA -0.057 4.583 4.640 0.001 0.000 0.193 67 D C 2.709 179.062 176.300 0.089 0.000 0.994 67 D CA 1.499 55.525 54.000 0.043 0.000 0.828 67 D CB -0.218 40.611 40.800 0.048 0.000 0.963 67 D HN 0.290 nan 8.370 nan 0.000 0.450 68 L N 0.584 121.876 121.223 0.114 0.000 2.127 68 L HA -0.131 4.209 4.340 0.001 0.000 0.211 68 L C 2.423 179.472 176.870 0.297 0.000 1.089 68 L CA 1.271 56.249 54.840 0.230 0.000 0.757 68 L CB -0.497 41.779 42.059 0.361 0.000 0.899 68 L HN 0.083 nan 8.230 nan 0.000 0.434 69 G N -0.354 108.562 108.800 0.194 0.000 2.418 69 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 69 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 69 G C 1.656 176.679 174.900 0.206 0.000 1.158 69 G CA 0.427 45.666 45.100 0.231 0.000 0.771 69 G HN 0.303 nan 8.290 nan 0.000 0.545 70 K N 0.240 120.714 120.400 0.124 0.000 2.097 70 K HA -0.043 4.277 4.320 0.001 0.000 0.205 70 K C 2.042 178.709 176.600 0.111 0.000 1.050 70 K CA 1.052 57.395 56.287 0.093 0.000 0.938 70 K CB -0.108 32.422 32.500 0.051 0.000 0.718 70 K HN 0.131 nan 8.250 nan 0.000 0.442 71 D N 1.328 121.832 120.400 0.173 0.000 2.117 71 D HA -0.127 4.514 4.640 0.001 0.000 0.197 71 D C 1.951 178.408 176.300 0.261 0.000 0.987 71 D CA 1.006 55.174 54.000 0.280 0.000 0.829 71 D CB -0.111 40.868 40.800 0.297 0.000 0.961 71 D HN 0.109 nan 8.370 nan 0.000 0.460 72 L N 0.452 121.778 121.223 0.171 0.000 2.141 72 L HA -0.125 4.215 4.340 0.001 0.000 0.209 72 L C 2.452 179.236 176.870 -0.144 0.000 1.094 72 L CA 0.985 55.838 54.840 0.021 0.000 0.763 72 L CB -0.417 41.622 42.059 -0.034 0.000 0.908 72 L HN -0.008 nan 8.230 nan 0.000 0.437 73 T N -1.362 113.157 114.554 -0.059 0.000 2.821 73 T HA -0.246 4.105 4.350 0.001 0.000 0.267 73 T C 1.839 176.581 174.700 0.071 0.000 1.046 73 T CA 1.208 63.345 62.100 0.062 0.000 1.139 73 T CB -0.061 68.906 68.868 0.164 0.000 0.871 73 T HN 0.344 nan 8.240 nan 0.000 0.454 74 Q N 0.396 120.189 119.800 -0.013 0.000 2.083 74 Q HA 0.022 4.363 4.340 0.001 0.000 0.198 74 Q C 2.493 178.464 176.000 -0.048 0.000 0.969 74 Q CA 1.146 56.831 55.803 -0.196 0.000 0.838 74 Q CB -0.228 28.169 28.738 -0.567 0.000 0.900 74 Q HN 0.531 nan 8.270 nan 0.000 0.436 75 A N 0.610 123.570 122.820 0.233 0.000 1.933 75 A HA -0.198 4.122 4.320 0.001 0.000 0.218 75 A C 1.805 179.624 177.584 0.391 0.000 1.175 75 A CA 1.072 53.329 52.037 0.366 0.000 0.628 75 A CB -1.238 18.039 19.000 0.462 0.000 0.814 75 A HN 0.801 nan 8.150 nan 0.000 0.444 76 W N 0.586 121.989 121.300 0.172 0.000 2.388 76 W HA -0.122 4.538 4.660 0.001 0.000 0.294 76 W C 2.280 178.899 176.519 0.167 0.000 1.212 76 W CA 1.368 58.855 57.345 0.236 0.000 1.271 76 W CB -0.081 29.497 29.460 0.196 0.000 1.126 76 W HN 0.438 nan 8.180 nan 0.000 0.535 77 A N 0.349 123.215 122.820 0.077 0.000 1.908 77 A HA -0.201 4.119 4.320 0.001 0.000 0.218 77 A C 2.007 179.518 177.584 -0.123 0.000 1.181 77 A CA 2.181 54.170 52.037 -0.079 0.000 0.627 77 A CB -1.157 17.777 19.000 -0.111 0.000 0.818 77 A HN 0.129 nan 8.150 nan 0.000 0.445 78 V N -0.189 119.668 119.914 -0.094 0.000 2.343 78 V HA -0.256 3.865 4.120 0.001 0.000 0.247 78 V C 3.045 179.129 176.094 -0.017 0.000 1.051 78 V CA 1.947 64.174 62.300 -0.122 0.000 1.036 78 V CB -1.221 30.438 31.823 -0.273 0.000 0.654 78 V HN 0.625 nan 8.190 nan 0.000 0.451 79 A N -0.767 122.099 122.820 0.076 0.000 1.933 79 A HA -0.213 4.107 4.320 0.001 0.000 0.218 79 A C 2.248 179.718 177.584 -0.190 0.000 1.175 79 A CA 2.108 54.179 52.037 0.057 0.000 0.628 79 A CB -0.427 18.548 19.000 -0.042 0.000 0.814 79 A HN 0.495 nan 8.150 nan 0.000 0.444 80 M N -0.838 118.562 119.600 -0.333 0.000 2.156 80 M HA -0.092 4.388 4.480 0.001 0.000 0.264 80 M C 2.605 178.833 176.300 -0.119 0.000 1.067 80 M CA 1.321 56.462 55.300 -0.265 0.000 1.131 80 M CB -0.445 31.999 32.600 -0.259 0.000 1.368 80 M HN 0.481 nan 8.290 nan 0.000 0.416 81 A N 0.586 123.348 122.820 -0.097 0.000 1.877 81 A HA -0.122 4.198 4.320 0.001 0.000 0.216 81 A C 2.003 179.567 177.584 -0.032 0.000 1.186 81 A CA 1.408 53.410 52.037 -0.059 0.000 0.620 81 A CB -0.912 18.047 19.000 -0.069 0.000 0.822 81 A HN 0.480 nan 8.150 nan 0.000 0.443 82 L N -1.253 119.960 121.223 -0.016 0.000 2.492 82 L HA 0.140 4.481 4.340 0.001 0.000 0.223 82 L C 1.617 178.497 176.870 0.017 0.000 1.132 82 L CA 0.505 55.356 54.840 0.020 0.000 0.850 82 L CB -0.489 41.614 42.059 0.073 0.000 0.966 82 L HN 0.615 nan 8.230 nan 0.000 0.454 83 G N 0.867 109.659 108.800 -0.012 0.000 2.198 83 G HA2 -0.248 3.713 3.960 0.001 0.000 0.257 83 G HA3 -0.248 3.713 3.960 0.001 0.000 0.257 83 G C 0.520 175.417 174.900 -0.004 0.000 1.042 83 G CA 0.357 45.447 45.100 -0.018 0.000 0.791 83 G HN 0.346 nan 8.290 nan 0.000 0.502 84 V N -3.348 116.569 119.914 0.005 0.000 3.043 84 V HA 0.508 4.629 4.120 0.001 0.000 0.357 84 V C 1.577 177.664 176.094 -0.012 0.000 1.372 84 V CA 0.783 63.093 62.300 0.017 0.000 1.214 84 V CB 0.324 32.189 31.823 0.069 0.000 1.224 84 V HN 0.242 nan 8.190 nan 0.000 0.507 85 E N 1.046 121.214 120.200 -0.053 0.000 2.070 85 E HA -0.207 4.144 4.350 0.001 0.000 0.197 85 E C 1.551 178.223 176.600 0.120 0.000 1.004 85 E CA 2.058 58.444 56.400 -0.024 0.000 0.805 85 E CB -0.214 29.452 29.700 -0.057 0.000 0.744 85 E HN 0.613 nan 8.360 nan 0.000 0.451 86 D N -0.017 120.427 120.400 0.074 0.000 2.378 86 D HA -0.087 4.554 4.640 0.001 0.000 0.222 86 D C 1.331 177.656 176.300 0.042 0.000 0.980 86 D CA 0.669 54.712 54.000 0.071 0.000 0.907 86 D CB 0.140 40.967 40.800 0.045 0.000 0.899 86 D HN 0.160 nan 8.370 nan 0.000 0.527 87 K N 0.191 120.597 120.400 0.011 0.000 2.276 87 K HA 0.037 4.357 4.320 0.001 0.000 0.198 87 K C 2.003 178.555 176.600 -0.080 0.000 1.052 87 K CA 0.395 56.663 56.287 -0.032 0.000 0.984 87 K CB 0.750 33.220 32.500 -0.049 0.000 0.836 87 K HN 0.134 nan 8.250 nan 0.000 0.490 88 V N -1.952 117.901 119.914 -0.101 0.000 3.644 88 V HA 0.072 4.192 4.120 0.001 0.000 0.267 88 V C 1.811 177.903 176.094 -0.003 0.000 1.277 88 V CA 0.502 62.684 62.300 -0.198 0.000 1.096 88 V CB -0.107 31.361 31.823 -0.592 0.000 0.828 88 V HN -0.032 nan 8.190 nan 0.000 0.446 89 T N 1.760 116.433 114.554 0.199 0.000 2.652 89 T HA -0.167 4.184 4.350 0.001 0.000 0.267 89 T C 1.975 176.839 174.700 0.275 0.000 1.039 89 T CA 2.276 64.582 62.100 0.344 0.000 1.153 89 T CB -0.321 68.752 68.868 0.342 0.000 0.863 89 T HN 0.378 nan 8.240 nan 0.000 0.428 90 V N 2.865 122.879 119.914 0.167 0.000 2.237 90 V HA -0.119 4.002 4.120 0.001 0.000 0.245 90 V C -0.311 175.835 176.094 0.087 0.000 1.046 90 V CA 1.817 64.193 62.300 0.128 0.000 1.007 90 V CB -1.672 30.189 31.823 0.063 0.000 0.638 90 V HN 0.423 nan 8.190 nan 0.000 0.445 91 P HA -0.120 nan 4.420 nan 0.000 0.222 91 P C 1.838 179.085 177.300 -0.088 0.000 1.147 91 P CA 1.389 64.468 63.100 -0.035 0.000 0.790 91 P CB 0.050 31.701 31.700 -0.081 0.000 0.780 92 L N -2.285 118.825 121.223 -0.189 0.000 2.068 92 L HA -0.072 4.269 4.340 0.001 0.000 0.204 92 L C 2.653 179.342 176.870 -0.301 0.000 1.076 92 L CA 1.123 55.680 54.840 -0.472 0.000 0.753 92 L CB -0.841 40.556 42.059 -1.104 0.000 0.910 92 L HN -0.157 nan 8.230 nan 0.000 0.439 93 F N 0.869 120.828 119.950 0.014 0.000 2.102 93 F HA -0.210 4.317 4.527 0.001 0.000 0.298 93 F C 2.619 178.554 175.800 0.225 0.000 1.105 93 F CA 1.440 59.583 58.000 0.237 0.000 1.239 93 F CB -0.363 38.691 39.000 0.090 0.000 0.991 93 F HN 0.099 nan 8.300 nan 0.000 0.474 94 E N -0.642 119.766 120.200 0.346 0.000 2.106 94 E HA -0.135 4.215 4.350 0.001 0.000 0.192 94 E C 2.569 179.253 176.600 0.139 0.000 0.984 94 E CA 0.967 57.531 56.400 0.274 0.000 0.806 94 E CB -0.684 29.119 29.700 0.171 0.000 0.750 94 E HN 0.472 nan 8.360 nan 0.000 0.458 95 G N 1.175 110.005 108.800 0.050 0.000 2.418 95 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 95 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 95 G C 1.753 176.637 174.900 -0.027 0.000 1.158 95 G CA 0.756 45.848 45.100 -0.014 0.000 0.771 95 G HN 0.113 nan 8.290 nan 0.000 0.545 96 V N 0.078 119.964 119.914 -0.047 0.000 2.346 96 V HA -0.109 4.012 4.120 0.001 0.000 0.244 96 V C 2.693 178.772 176.094 -0.025 0.000 1.037 96 V CA 2.021 64.245 62.300 -0.127 0.000 1.029 96 V CB -0.324 31.311 31.823 -0.314 0.000 0.663 96 V HN 0.401 nan 8.190 nan 0.000 0.454 97 Q N -0.720 119.140 119.800 0.100 0.000 2.396 97 Q HA 0.031 4.371 4.340 0.001 0.000 0.220 97 Q C 2.085 178.085 176.000 -0.000 0.000 0.900 97 Q CA 0.437 56.279 55.803 0.065 0.000 0.925 97 Q CB 0.360 29.151 28.738 0.089 0.000 1.065 97 Q HN 0.544 nan 8.270 nan 0.000 0.535 98 K N 0.799 121.236 120.400 0.063 0.000 2.063 98 K HA -0.051 4.269 4.320 0.001 0.000 0.204 98 K C 2.077 178.693 176.600 0.027 0.000 1.039 98 K CA 1.718 58.025 56.287 0.032 0.000 0.957 98 K CB 0.171 32.739 32.500 0.114 0.000 0.764 98 K HN 0.162 nan 8.250 nan 0.000 0.447 99 T N -1.706 112.872 114.554 0.039 0.000 3.051 99 T HA 0.056 4.407 4.350 0.001 0.000 0.255 99 T C 0.270 174.980 174.700 0.018 0.000 1.085 99 T CA 0.015 62.129 62.100 0.024 0.000 1.109 99 T CB 0.024 68.905 68.868 0.021 0.000 0.921 99 T HN 0.354 nan 8.240 nan 0.000 0.488 100 Q N 1.089 120.900 119.800 0.019 0.000 2.468 100 Q HA -0.178 4.162 4.340 0.001 0.000 0.289 100 Q C 0.640 176.649 176.000 0.015 0.000 1.299 100 Q CA 0.965 56.779 55.803 0.018 0.000 0.838 100 Q CB -2.411 26.345 28.738 0.029 0.000 1.195 100 Q HN 0.893 nan 8.270 nan 0.000 0.456 101 T N -3.547 111.009 114.554 0.003 0.000 3.060 101 T HA 0.291 4.642 4.350 0.001 0.000 0.249 101 T C 0.783 175.477 174.700 -0.009 0.000 1.079 101 T CA -0.178 61.921 62.100 -0.002 0.000 1.013 101 T CB 0.331 69.194 68.868 -0.007 0.000 0.975 101 T HN 0.313 nan 8.240 nan 0.000 0.518 102 I N 2.398 122.956 120.570 -0.019 0.000 2.291 102 I HA 0.373 4.543 4.170 0.001 0.000 0.292 102 I C 0.986 177.112 176.117 0.014 0.000 1.064 102 I CA -0.438 60.846 61.300 -0.026 0.000 1.269 102 I CB 0.804 38.761 38.000 -0.072 0.000 1.418 102 I HN 0.089 nan 8.210 nan 0.000 0.485 103 R N 3.148 123.664 120.500 0.028 0.000 2.509 103 R HA 0.183 4.523 4.340 0.001 0.000 0.297 103 R C -0.044 176.293 176.300 0.062 0.000 0.951 103 R CA -0.024 56.112 56.100 0.060 0.000 1.103 103 R CB 0.783 31.111 30.300 0.046 0.000 1.283 103 R HN 0.727 nan 8.270 nan 0.000 0.534 104 S N -2.200 113.523 115.700 0.039 0.000 2.643 104 S HA 0.489 4.959 4.470 0.001 0.000 0.270 104 S C 0.505 175.109 174.600 0.007 0.000 1.166 104 S CA -0.417 57.803 58.200 0.033 0.000 0.815 104 S CB 1.298 64.505 63.200 0.012 0.000 1.139 104 S HN -0.047 nan 8.310 nan 0.000 0.472 105 A N 1.108 123.925 122.820 -0.005 0.000 1.978 105 A HA 0.028 4.348 4.320 0.001 0.000 0.220 105 A C 2.276 179.755 177.584 -0.176 0.000 1.170 105 A CA 2.243 54.231 52.037 -0.082 0.000 0.636 105 A CB -1.346 17.593 19.000 -0.101 0.000 0.810 105 A HN 1.063 nan 8.150 nan 0.000 0.448 106 S N -0.266 115.353 115.700 -0.135 0.000 2.368 106 S HA -0.173 4.298 4.470 0.001 0.000 0.225 106 S C 1.651 176.169 174.600 -0.138 0.000 1.030 106 S CA 1.557 59.666 58.200 -0.152 0.000 0.999 106 S CB -0.479 62.660 63.200 -0.102 0.000 0.844 106 S HN 0.602 nan 8.310 nan 0.000 0.459 107 D N 1.173 121.521 120.400 -0.088 0.000 2.144 107 D HA -0.057 4.583 4.640 0.001 0.000 0.199 107 D C 1.874 178.127 176.300 -0.078 0.000 0.984 107 D CA 1.060 55.017 54.000 -0.071 0.000 0.834 107 D CB -0.316 40.459 40.800 -0.041 0.000 0.955 107 D HN 0.477 nan 8.370 nan 0.000 0.465 108 I N 0.607 121.134 120.570 -0.071 0.000 2.252 108 I HA -0.216 3.955 4.170 0.001 0.000 0.245 108 I C 2.675 178.769 176.117 -0.038 0.000 1.102 108 I CA 0.725 62.017 61.300 -0.013 0.000 1.385 108 I CB -0.199 37.825 38.000 0.039 0.000 1.064 108 I HN -0.096 nan 8.210 nan 0.000 0.414 109 R N 1.130 121.465 120.500 -0.276 0.000 2.091 109 R HA -0.207 4.133 4.340 0.001 0.000 0.238 109 R C 1.852 177.931 176.300 -0.367 0.000 1.136 109 R CA 2.003 57.715 56.100 -0.646 0.000 0.959 109 R CB -0.177 29.749 30.300 -0.623 0.000 0.856 109 R HN 0.280 nan 8.270 nan 0.000 0.437 110 D N -0.108 120.168 120.400 -0.206 0.000 2.149 110 D HA -0.146 4.494 4.640 0.001 0.000 0.198 110 D C 1.895 178.140 176.300 -0.093 0.000 0.990 110 D CA 1.202 55.123 54.000 -0.133 0.000 0.839 110 D CB -0.150 40.592 40.800 -0.097 0.000 0.948 110 D HN 0.109 nan 8.370 nan 0.000 0.460 111 V N 0.423 120.295 119.914 -0.070 0.000 2.343 111 V HA -0.232 3.888 4.120 0.001 0.000 0.247 111 V C 2.128 178.154 176.094 -0.112 0.000 1.051 111 V CA 1.289 63.534 62.300 -0.092 0.000 1.036 111 V CB -0.545 31.204 31.823 -0.124 0.000 0.654 111 V HN 0.074 nan 8.190 nan 0.000 0.451 112 F N -0.302 119.531 119.950 -0.195 0.000 2.146 112 F HA -0.081 4.447 4.527 0.001 0.000 0.298 112 F C 2.181 177.903 175.800 -0.130 0.000 1.096 112 F CA 1.533 59.445 58.000 -0.146 0.000 1.275 112 F CB -0.489 38.389 39.000 -0.203 0.000 1.008 112 F HN 0.051 nan 8.300 nan 0.000 0.480 113 I N -0.289 120.278 120.570 -0.004 0.000 2.226 113 I HA -0.312 3.859 4.170 0.001 0.000 0.245 113 I C 2.420 178.523 176.117 -0.023 0.000 1.100 113 I CA 1.232 62.516 61.300 -0.027 0.000 1.374 113 I CB -0.529 37.425 38.000 -0.077 0.000 1.057 113 I HN 0.211 nan 8.210 nan 0.000 0.413 114 N N 1.323 119.998 118.700 -0.042 0.000 2.223 114 N HA -0.119 4.622 4.740 0.001 0.000 0.185 114 N C 1.716 177.203 175.510 -0.038 0.000 1.016 114 N CA 1.390 54.416 53.050 -0.040 0.000 0.863 114 N CB 0.134 38.592 38.487 -0.050 0.000 0.983 114 N HN 0.326 nan 8.380 nan 0.000 0.429 115 A N -0.292 122.497 122.820 -0.051 0.000 2.206 115 A HA 0.274 4.595 4.320 0.001 0.000 0.211 115 A C 1.412 178.986 177.584 -0.016 0.000 1.158 115 A CA 1.101 53.106 52.037 -0.053 0.000 0.761 115 A CB -0.308 18.623 19.000 -0.115 0.000 0.801 115 A HN 0.422 nan 8.150 nan 0.000 0.473 116 G N -1.745 107.057 108.800 0.003 0.000 2.163 116 G HA2 -0.158 3.802 3.960 0.001 0.000 0.213 116 G HA3 -0.158 3.802 3.960 0.001 0.000 0.213 116 G C -0.090 174.838 174.900 0.048 0.000 0.991 116 G CA 0.011 45.123 45.100 0.019 0.000 0.653 116 G HN 0.309 nan 8.290 nan 0.000 0.518 117 I N 1.738 122.358 120.570 0.083 0.000 2.428 117 I HA 0.370 4.540 4.170 0.001 0.000 0.289 117 I C 0.699 176.874 176.117 0.098 0.000 1.019 117 I CA -0.767 60.611 61.300 0.130 0.000 1.351 117 I CB 1.024 39.183 38.000 0.264 0.000 1.412 117 I HN -0.132 nan 8.210 nan 0.000 0.513 118 K N 4.415 124.867 120.400 0.086 0.000 2.326 118 K HA 0.157 4.478 4.320 0.001 0.000 0.275 118 K C 1.277 177.923 176.600 0.077 0.000 1.018 118 K CA 0.237 56.561 56.287 0.062 0.000 0.962 118 K CB 0.714 33.244 32.500 0.050 0.000 0.953 118 K HN 0.860 nan 8.250 nan 0.000 0.475 119 G N 2.976 111.803 108.800 0.044 0.000 2.513 119 G HA2 -0.320 3.641 3.960 0.001 0.000 0.219 119 G HA3 -0.320 3.641 3.960 0.001 0.000 0.219 119 G C 1.153 176.100 174.900 0.079 0.000 1.160 119 G CA 0.968 46.092 45.100 0.041 0.000 0.767 119 G HN 0.779 nan 8.290 nan 0.000 0.571 120 E N 0.681 120.916 120.200 0.058 0.000 2.204 120 E HA -0.100 4.250 4.350 0.001 0.000 0.194 120 E C 2.023 178.662 176.600 0.065 0.000 0.989 120 E CA 1.264 57.697 56.400 0.055 0.000 0.824 120 E CB -0.395 29.327 29.700 0.037 0.000 0.756 120 E HN 0.631 nan 8.360 nan 0.000 0.477 121 E N -0.050 120.197 120.200 0.078 0.000 2.047 121 E HA -0.175 4.176 4.350 0.001 0.000 0.191 121 E C 1.947 178.600 176.600 0.088 0.000 0.987 121 E CA 0.820 57.265 56.400 0.075 0.000 0.799 121 E CB -0.183 29.568 29.700 0.085 0.000 0.752 121 E HN 0.341 nan 8.360 nan 0.000 0.449 122 Y N 1.790 122.084 120.300 -0.010 0.000 2.163 122 Y HA -0.214 4.336 4.550 0.001 0.000 0.288 122 Y C 1.839 177.727 175.900 -0.021 0.000 1.136 122 Y CA 1.979 60.048 58.100 -0.053 0.000 1.147 122 Y CB -0.073 38.323 38.460 -0.107 0.000 0.987 122 Y HN 0.038 nan 8.280 nan 0.000 0.509 123 D N 0.217 120.698 120.400 0.134 0.000 2.149 123 D HA -0.198 4.443 4.640 0.001 0.000 0.198 123 D C 2.208 178.532 176.300 0.041 0.000 0.990 123 D CA 1.430 55.473 54.000 0.072 0.000 0.839 123 D CB -0.538 40.309 40.800 0.080 0.000 0.948 123 D HN 0.511 nan 8.370 nan 0.000 0.460 124 A N 1.016 123.849 122.820 0.022 0.000 1.873 124 A HA 0.030 4.350 4.320 0.001 0.000 0.215 124 A C 2.334 179.904 177.584 -0.023 0.000 1.186 124 A CA 2.066 54.111 52.037 0.013 0.000 0.616 124 A CB -0.751 18.259 19.000 0.017 0.000 0.823 124 A HN 0.226 nan 8.150 nan 0.000 0.442 125 A N -1.177 121.602 122.820 -0.068 0.000 1.877 125 A HA -0.207 4.114 4.320 0.001 0.000 0.216 125 A C 2.117 179.601 177.584 -0.167 0.000 1.186 125 A CA 1.434 53.399 52.037 -0.119 0.000 0.620 125 A CB -1.032 17.879 19.000 -0.149 0.000 0.822 125 A HN 0.862 nan 8.150 nan 0.000 0.443 126 W N 1.158 122.192 121.300 -0.444 0.000 2.325 126 W HA -0.165 4.495 4.660 0.001 0.000 0.299 126 W C 0.913 177.267 176.519 -0.274 0.000 1.215 126 W CA 1.915 58.992 57.345 -0.448 0.000 1.244 126 W CB -0.232 28.896 29.460 -0.553 0.000 1.140 126 W HN 0.411 nan 8.180 nan 0.000 0.523 127 N N 0.703 119.359 118.700 -0.073 0.000 2.280 127 N HA -0.065 4.675 4.740 0.001 0.000 0.192 127 N C 0.665 176.057 175.510 -0.197 0.000 1.109 127 N CA 0.704 53.670 53.050 -0.139 0.000 0.855 127 N CB 0.186 38.682 38.487 0.014 0.000 0.974 127 N HN -0.039 nan 8.380 nan 0.000 0.482 128 S N -0.205 115.400 115.700 -0.159 0.000 2.579 128 S HA 0.154 4.624 4.470 0.001 0.000 0.275 128 S C 0.945 175.433 174.600 -0.186 0.000 1.345 128 S CA -0.417 57.733 58.200 -0.083 0.000 1.031 128 S CB 0.405 63.580 63.200 -0.043 0.000 0.892 128 S HN 0.018 nan 8.310 nan 0.000 0.529 129 F N 1.421 121.319 119.950 -0.087 0.000 2.456 129 F HA 0.078 4.606 4.527 0.001 0.000 0.298 129 F C 2.288 178.037 175.800 -0.084 0.000 1.104 129 F CA 0.321 58.271 58.000 -0.084 0.000 1.435 129 F CB -0.413 38.550 39.000 -0.061 0.000 1.078 129 F HN 0.445 nan 8.300 nan 0.000 0.546 130 V N -1.013 118.935 119.914 0.057 0.000 2.358 130 V HA -0.240 3.880 4.120 0.001 0.000 0.246 130 V C 2.268 178.322 176.094 -0.066 0.000 1.047 130 V CA 1.440 63.741 62.300 0.002 0.000 1.035 130 V CB -0.495 31.326 31.823 -0.005 0.000 0.658 130 V HN 0.126 nan 8.190 nan 0.000 0.452 131 V N -0.541 119.297 119.914 -0.127 0.000 2.427 131 V HA -0.244 3.877 4.120 0.001 0.000 0.248 131 V C 2.415 178.375 176.094 -0.223 0.000 1.051 131 V CA 1.900 64.084 62.300 -0.193 0.000 1.048 131 V CB -0.536 31.126 31.823 -0.268 0.000 0.666 131 V HN 0.528 nan 8.190 nan 0.000 0.456 132 K N 0.505 120.753 120.400 -0.254 0.000 2.057 132 K HA -0.156 4.165 4.320 0.001 0.000 0.207 132 K C 2.349 178.862 176.600 -0.145 0.000 1.049 132 K CA 1.745 57.879 56.287 -0.256 0.000 0.931 132 K CB -0.285 32.004 32.500 -0.353 0.000 0.714 132 K HN 0.644 nan 8.250 nan 0.000 0.440 133 S N 0.573 116.223 115.700 -0.083 0.000 2.428 133 S HA -0.074 4.397 4.470 0.001 0.000 0.230 133 S C 1.879 176.436 174.600 -0.072 0.000 1.014 133 S CA 0.586 58.758 58.200 -0.047 0.000 0.957 133 S CB -0.169 63.027 63.200 -0.006 0.000 0.784 133 S HN 0.047 nan 8.310 nan 0.000 0.499 134 L N 1.528 122.695 121.223 -0.093 0.000 2.141 134 L HA 0.127 4.467 4.340 0.001 0.000 0.209 134 L C 2.607 179.387 176.870 -0.149 0.000 1.094 134 L CA 0.942 55.716 54.840 -0.110 0.000 0.763 134 L CB -0.838 41.159 42.059 -0.103 0.000 0.908 134 L HN 0.230 nan 8.230 nan 0.000 0.437 135 V N -0.721 119.107 119.914 -0.142 0.000 2.379 135 V HA -0.220 3.900 4.120 0.001 0.000 0.245 135 V C 2.650 178.674 176.094 -0.116 0.000 1.044 135 V CA 1.419 63.640 62.300 -0.132 0.000 1.036 135 V CB -0.958 30.773 31.823 -0.154 0.000 0.664 135 V HN 0.479 nan 8.190 nan 0.000 0.453 136 A N -0.833 121.927 122.820 -0.100 0.000 1.933 136 A HA -0.312 4.008 4.320 0.001 0.000 0.218 136 A C 2.224 179.768 177.584 -0.068 0.000 1.175 136 A CA 2.159 54.155 52.037 -0.068 0.000 0.628 136 A CB -0.529 18.441 19.000 -0.049 0.000 0.814 136 A HN 0.603 nan 8.150 nan 0.000 0.444 137 Q N -0.663 119.078 119.800 -0.099 0.000 2.084 137 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 137 Q C 2.248 178.123 176.000 -0.209 0.000 0.978 137 Q CA 1.831 57.571 55.803 -0.105 0.000 0.844 137 Q CB -0.156 28.517 28.738 -0.107 0.000 0.898 137 Q HN 0.799 nan 8.270 nan 0.000 0.426 138 Q N -0.059 119.501 119.800 -0.399 0.000 2.084 138 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 138 Q C 1.945 177.931 176.000 -0.024 0.000 0.978 138 Q CA 1.496 57.011 55.803 -0.482 0.000 0.844 138 Q CB 0.026 28.540 28.738 -0.373 0.000 0.898 138 Q HN 0.470 nan 8.270 nan 0.000 0.426 139 E N 0.716 120.904 120.200 -0.021 0.000 2.077 139 E HA -0.168 4.183 4.350 0.001 0.000 0.193 139 E C 1.989 178.622 176.600 0.055 0.000 0.989 139 E CA 0.641 57.062 56.400 0.034 0.000 0.800 139 E CB -0.012 29.691 29.700 0.004 0.000 0.746 139 E HN 0.156 nan 8.360 nan 0.000 0.452 140 K N 0.789 121.213 120.400 0.040 0.000 2.057 140 K HA -0.128 4.192 4.320 0.001 0.000 0.207 140 K C 2.138 178.798 176.600 0.099 0.000 1.049 140 K CA 1.109 57.427 56.287 0.051 0.000 0.931 140 K CB -0.090 32.432 32.500 0.037 0.000 0.714 140 K HN 0.056 nan 8.250 nan 0.000 0.440 141 A N 0.992 123.928 122.820 0.194 0.000 1.933 141 A HA -0.095 4.226 4.320 0.001 0.000 0.218 141 A C 2.283 180.045 177.584 0.296 0.000 1.175 141 A CA 1.872 54.103 52.037 0.323 0.000 0.628 141 A CB -0.557 18.791 19.000 0.579 0.000 0.814 141 A HN 0.439 nan 8.150 nan 0.000 0.444 142 A N -0.257 122.704 122.820 0.234 0.000 1.930 142 A HA 0.220 4.541 4.320 0.001 0.000 0.217 142 A C 2.456 179.981 177.584 -0.098 0.000 1.175 142 A CA 1.861 53.823 52.037 -0.125 0.000 0.627 142 A CB -0.849 18.117 19.000 -0.055 0.000 0.815 142 A HN 0.972 nan 8.150 nan 0.000 0.443 143 A N 0.109 122.921 122.820 -0.014 0.000 1.898 143 A HA -0.145 4.176 4.320 0.001 0.000 0.216 143 A C 1.743 179.300 177.584 -0.044 0.000 1.181 143 A CA 1.788 53.809 52.037 -0.027 0.000 0.620 143 A CB -0.594 18.404 19.000 -0.004 0.000 0.819 143 A HN 0.412 nan 8.150 nan 0.000 0.442 144 D N -0.316 120.067 120.400 -0.029 0.000 2.158 144 D HA -0.132 4.508 4.640 0.001 0.000 0.197 144 D C 1.800 178.043 176.300 -0.095 0.000 0.995 144 D CA 1.949 55.923 54.000 -0.043 0.000 0.846 144 D CB -0.217 40.572 40.800 -0.017 0.000 0.941 144 D HN 0.490 nan 8.370 nan 0.000 0.456 145 V N -2.846 116.966 119.914 -0.170 0.000 3.542 145 V HA 0.194 4.315 4.120 0.001 0.000 0.296 145 V C 0.351 176.360 176.094 -0.141 0.000 1.364 145 V CA -0.228 61.925 62.300 -0.245 0.000 1.118 145 V CB -0.473 30.950 31.823 -0.666 0.000 0.972 145 V HN 0.072 nan 8.190 nan 0.000 0.430 146 Q N -0.006 119.726 119.800 -0.113 0.000 2.451 146 Q HA -0.221 4.120 4.340 0.001 0.000 0.305 146 Q C -0.033 175.907 176.000 -0.100 0.000 1.345 146 Q CA 0.616 56.367 55.803 -0.088 0.000 0.854 146 Q CB -1.129 27.577 28.738 -0.053 0.000 1.162 146 Q HN 0.715 nan 8.270 nan 0.000 0.440 147 L N -0.314 120.818 121.223 -0.151 0.000 2.513 147 L HA 0.170 4.511 4.340 0.001 0.000 0.272 147 L C 1.278 178.003 176.870 -0.243 0.000 1.187 147 L CA 2.024 56.777 54.840 -0.145 0.000 0.895 147 L CB 0.598 42.488 42.059 -0.282 0.000 1.147 147 L HN 0.297 nan 8.230 nan 0.000 0.483 148 R N 3.380 123.730 120.500 -0.249 0.000 2.531 148 R HA 0.630 4.971 4.340 0.001 0.000 0.316 148 R C 0.369 176.421 176.300 -0.413 0.000 0.955 148 R CA 0.350 56.169 56.100 -0.468 0.000 1.120 148 R CB 0.000 30.141 30.300 -0.265 0.000 1.361 148 R HN 0.887 nan 8.270 nan 0.000 0.534 149 G N -0.475 108.273 108.800 -0.087 0.000 2.673 149 G HA2 0.583 4.544 3.960 0.001 0.000 0.292 149 G HA3 0.583 4.544 3.960 0.001 0.000 0.292 149 G C -1.180 173.884 174.900 0.273 0.000 1.450 149 G CA 0.253 45.438 45.100 0.141 0.000 0.837 149 G HN 1.038 nan 8.290 nan 0.000 0.505 150 V N -1.652 118.417 119.914 0.259 0.000 3.078 150 V HA 0.922 5.043 4.120 0.001 0.000 0.311 150 V C -2.436 173.713 176.094 0.091 0.000 1.138 150 V CA -2.226 60.177 62.300 0.171 0.000 1.007 150 V CB 1.952 33.844 31.823 0.115 0.000 1.045 150 V HN 0.779 nan 8.190 nan 0.000 0.432 151 P HA 0.662 nan 4.420 nan 0.000 0.274 151 P C -0.651 176.670 177.300 0.035 0.000 1.237 151 P CA -0.030 63.016 63.100 -0.090 0.000 0.793 151 P CB 1.604 32.944 31.700 -0.600 0.000 0.977 152 A N 2.014 124.946 122.820 0.186 0.000 2.572 152 A HA 0.758 5.078 4.320 0.001 0.000 0.295 152 A C -1.169 176.560 177.584 0.243 0.000 1.072 152 A CA -0.720 51.432 52.037 0.192 0.000 0.691 152 A CB 1.835 21.004 19.000 0.281 0.000 1.291 152 A HN 0.615 nan 8.150 nan 0.000 0.404 153 M N 1.613 121.219 119.600 0.009 0.000 2.324 153 M HA 0.710 5.191 4.480 0.001 0.000 0.288 153 M C -2.261 173.901 176.300 -0.230 0.000 1.097 153 M CA -0.305 55.043 55.300 0.080 0.000 0.928 153 M CB 1.357 34.095 32.600 0.230 0.000 1.648 153 M HN 0.633 nan 8.290 nan 0.000 0.460 154 F N 3.235 123.297 119.950 0.187 0.000 2.532 154 F HA 0.750 5.277 4.527 0.001 0.000 0.321 154 F C -0.516 175.341 175.800 0.096 0.000 1.089 154 F CA -0.833 57.258 58.000 0.152 0.000 0.926 154 F CB 2.059 41.161 39.000 0.170 0.000 1.168 154 F HN 0.168 nan 8.300 nan 0.000 0.459 155 V N 2.677 122.745 119.914 0.258 0.000 2.540 155 V HA 0.305 4.425 4.120 0.001 0.000 0.302 155 V C -0.193 175.990 176.094 0.149 0.000 1.035 155 V CA -1.184 61.220 62.300 0.173 0.000 0.873 155 V CB 1.498 33.400 31.823 0.132 0.000 0.992 155 V HN 0.857 nan 8.190 nan 0.000 0.428 156 N N 3.387 122.136 118.700 0.083 0.000 2.678 156 N HA -0.236 4.504 4.740 0.001 0.000 0.250 156 N C 1.261 176.759 175.510 -0.020 0.000 1.136 156 N CA 1.743 54.810 53.050 0.028 0.000 0.757 156 N CB -1.153 37.357 38.487 0.039 0.000 1.135 156 N HN 1.620 nan 8.380 nan 0.000 0.565 157 G N -0.956 107.855 108.800 0.018 0.000 2.168 157 G HA2 -0.404 3.556 3.960 0.001 0.000 0.263 157 G HA3 -0.404 3.556 3.960 0.001 0.000 0.263 157 G C 0.884 175.737 174.900 -0.077 0.000 0.977 157 G CA 1.251 46.345 45.100 -0.010 0.000 0.659 157 G HN 0.588 nan 8.290 nan 0.000 0.533 158 K N -1.657 118.611 120.400 -0.220 0.000 2.403 158 K HA 0.289 4.609 4.320 0.001 0.000 0.199 158 K C 0.171 176.485 176.600 -0.478 0.000 1.199 158 K CA 0.381 56.372 56.287 -0.494 0.000 0.924 158 K CB 0.699 32.592 32.500 -1.013 0.000 1.137 158 K HN 0.397 nan 8.250 nan 0.000 0.510 159 Y N 1.335 121.729 120.300 0.156 0.000 2.468 159 Y HA 0.405 4.956 4.550 0.002 0.000 0.342 159 Y C -0.334 175.657 175.900 0.151 0.000 1.021 159 Y CA -1.183 57.018 58.100 0.168 0.000 1.079 159 Y CB 1.396 39.885 38.460 0.049 0.000 1.226 159 Y HN -0.146 nan 8.280 nan 0.000 0.460 160 Q N 2.938 122.883 119.800 0.242 0.000 2.325 160 Q HA 0.392 4.732 4.340 0.001 0.000 0.270 160 Q C -1.362 174.640 176.000 0.003 0.000 1.020 160 Q CA -0.827 54.917 55.803 -0.098 0.000 0.785 160 Q CB 1.201 29.820 28.738 -0.198 0.000 1.259 160 Q HN 0.657 nan 8.270 nan 0.000 0.452 161 L N 3.279 124.456 121.223 -0.077 0.000 2.506 161 L HA 0.077 4.418 4.340 0.001 0.000 0.281 161 L C 0.167 177.062 176.870 0.042 0.000 1.228 161 L CA 0.733 55.543 54.840 -0.050 0.000 0.850 161 L CB 0.130 42.048 42.059 -0.235 0.000 1.110 161 L HN 0.742 nan 8.230 nan 0.000 0.496 162 N N 4.396 123.152 118.700 0.093 0.000 2.746 162 N HA 0.273 5.013 4.740 0.001 0.000 0.250 162 N C -1.712 173.927 175.510 0.215 0.000 1.146 162 N CA -1.662 51.473 53.050 0.140 0.000 0.828 162 N CB 1.283 39.831 38.487 0.102 0.000 1.158 162 N HN 0.214 nan 8.380 nan 0.000 0.519 163 P HA -0.146 nan 4.420 nan 0.000 0.225 163 P C 1.222 178.761 177.300 0.398 0.000 1.148 163 P CA 1.151 64.589 63.100 0.563 0.000 0.779 163 P CB 0.246 32.468 31.700 0.870 0.000 0.780 164 Q N 0.742 120.687 119.800 0.241 0.000 2.234 164 Q HA -0.050 4.290 4.340 0.001 0.000 0.206 164 Q C 2.092 178.165 176.000 0.122 0.000 0.980 164 Q CA 1.763 57.648 55.803 0.137 0.000 0.869 164 Q CB -1.892 26.897 28.738 0.085 0.000 0.912 164 Q HN 0.426 nan 8.270 nan 0.000 0.436 165 G N 0.081 108.968 108.800 0.146 0.000 3.709 165 G HA2 0.489 4.449 3.960 0.001 0.000 0.272 165 G HA3 0.489 4.449 3.960 0.001 0.000 0.272 165 G C -0.063 174.930 174.900 0.156 0.000 1.259 165 G CA -0.226 44.945 45.100 0.117 0.000 1.512 165 G HN 0.431 nan 8.290 nan 0.000 0.625 166 M N -0.169 119.549 119.600 0.196 0.000 2.465 166 M HA 0.232 4.713 4.480 0.001 0.000 0.284 166 M C -1.719 174.690 176.300 0.182 0.000 1.212 166 M CA -0.977 54.480 55.300 0.261 0.000 0.910 166 M CB 2.574 35.482 32.600 0.514 0.000 1.725 166 M HN 0.018 nan 8.290 nan 0.000 0.477 167 D N 1.073 121.574 120.400 0.168 0.000 2.350 167 D HA 0.221 4.862 4.640 0.001 0.000 0.249 167 D C 0.593 176.924 176.300 0.053 0.000 1.119 167 D CA 0.338 54.389 54.000 0.085 0.000 0.886 167 D CB 1.160 42.008 40.800 0.079 0.000 1.195 167 D HN 0.701 nan 8.370 nan 0.000 0.437 168 T N -0.591 113.933 114.554 -0.051 0.000 3.174 168 T HA 0.086 4.436 4.350 0.001 0.000 0.269 168 T C 1.441 176.121 174.700 -0.034 0.000 1.017 168 T CA 0.253 62.282 62.100 -0.119 0.000 0.899 168 T CB -0.289 68.445 68.868 -0.224 0.000 1.077 168 T HN 0.254 nan 8.240 nan 0.000 0.552 169 S N 1.324 117.026 115.700 0.004 0.000 2.371 169 S HA 0.024 4.494 4.470 0.001 0.000 0.224 169 S C 0.941 175.557 174.600 0.027 0.000 1.029 169 S CA 0.173 58.380 58.200 0.011 0.000 0.978 169 S CB -0.448 62.761 63.200 0.014 0.000 0.833 169 S HN 0.515 nan 8.310 nan 0.000 0.466 170 N N 0.538 119.268 118.700 0.050 0.000 2.443 170 N HA 0.357 5.097 4.740 0.001 0.000 0.269 170 N C 0.680 176.252 175.510 0.103 0.000 0.985 170 N CA -0.319 52.768 53.050 0.062 0.000 0.921 170 N CB 1.412 39.933 38.487 0.056 0.000 1.195 170 N HN 0.278 nan 8.380 nan 0.000 0.492 171 M N 1.238 120.896 119.600 0.097 0.000 2.086 171 M HA -0.124 4.356 4.480 0.001 0.000 0.261 171 M C 0.660 177.047 176.300 0.145 0.000 1.067 171 M CA 1.327 56.712 55.300 0.143 0.000 1.116 171 M CB -0.295 32.363 32.600 0.097 0.000 1.348 171 M HN 0.375 nan 8.290 nan 0.000 0.407 172 D N 0.878 121.328 120.400 0.084 0.000 2.133 172 D HA -0.120 4.520 4.640 0.001 0.000 0.195 172 D C 2.225 178.555 176.300 0.051 0.000 0.997 172 D CA 1.308 55.338 54.000 0.050 0.000 0.840 172 D CB -0.425 40.395 40.800 0.033 0.000 0.947 172 D HN 0.214 nan 8.370 nan 0.000 0.452 173 V N 0.921 120.883 119.914 0.079 0.000 2.379 173 V HA -0.193 3.927 4.120 0.001 0.000 0.245 173 V C 2.135 178.296 176.094 0.112 0.000 1.044 173 V CA 1.030 63.377 62.300 0.078 0.000 1.036 173 V CB -0.572 31.298 31.823 0.078 0.000 0.664 173 V HN 0.058 nan 8.190 nan 0.000 0.453 174 F N 1.164 121.132 119.950 0.031 0.000 2.095 174 F HA -0.188 4.340 4.527 0.000 0.000 0.298 174 F C 2.210 178.042 175.800 0.052 0.000 1.104 174 F CA 1.866 59.898 58.000 0.053 0.000 1.232 174 F CB -0.636 38.395 39.000 0.051 0.000 0.987 174 F HN -0.024 nan 8.300 nan 0.000 0.475 175 V N 0.839 120.615 119.914 -0.231 0.000 2.332 175 V HA -0.357 3.763 4.120 0.001 0.000 0.248 175 V C 2.516 178.488 176.094 -0.203 0.000 1.055 175 V CA 2.366 64.459 62.300 -0.345 0.000 1.038 175 V CB -0.992 30.726 31.823 -0.175 0.000 0.651 175 V HN 0.544 nan 8.190 nan 0.000 0.450 176 Q N -0.510 119.233 119.800 -0.095 0.000 2.167 176 Q HA -0.277 4.064 4.340 0.001 0.000 0.202 176 Q C 2.319 178.303 176.000 -0.028 0.000 0.970 176 Q CA 1.909 57.685 55.803 -0.045 0.000 0.855 176 Q CB -0.060 28.669 28.738 -0.015 0.000 0.911 176 Q HN 0.732 nan 8.270 nan 0.000 0.438 177 Q N -0.877 118.902 119.800 -0.035 0.000 2.079 177 Q HA -0.209 4.132 4.340 0.001 0.000 0.200 177 Q C 1.718 177.714 176.000 -0.005 0.000 0.974 177 Q CA 1.522 57.328 55.803 0.006 0.000 0.840 177 Q CB -0.180 28.584 28.738 0.044 0.000 0.898 177 Q HN 0.507 nan 8.270 nan 0.000 0.430 178 Y N 0.115 120.247 120.300 -0.281 0.000 2.145 178 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 178 Y C 2.059 177.860 175.900 -0.164 0.000 1.145 178 Y CA 1.648 59.578 58.100 -0.283 0.000 1.148 178 Y CB -0.498 37.615 38.460 -0.577 0.000 0.981 178 Y HN 0.218 nan 8.280 nan 0.000 0.507 179 A N -0.009 122.859 122.820 0.080 0.000 1.908 179 A HA -0.210 4.110 4.320 0.001 0.000 0.218 179 A C 1.941 179.525 177.584 -0.000 0.000 1.181 179 A CA 2.084 54.145 52.037 0.041 0.000 0.627 179 A CB -0.875 18.123 19.000 -0.002 0.000 0.818 179 A HN 0.519 nan 8.150 nan 0.000 0.445 180 D N -0.611 119.795 120.400 0.009 0.000 2.144 180 D HA -0.083 4.557 4.640 0.001 0.000 0.199 180 D C 2.002 178.298 176.300 -0.007 0.000 0.984 180 D CA 1.782 55.800 54.000 0.029 0.000 0.834 180 D CB -0.602 40.247 40.800 0.083 0.000 0.955 180 D HN 0.425 nan 8.370 nan 0.000 0.465 181 T N 0.334 114.871 114.554 -0.030 0.000 2.821 181 T HA -0.072 4.278 4.350 0.001 0.000 0.267 181 T C 2.252 176.831 174.700 -0.203 0.000 1.046 181 T CA 0.619 62.632 62.100 -0.146 0.000 1.139 181 T CB -0.212 68.605 68.868 -0.085 0.000 0.871 181 T HN -0.014 nan 8.240 nan 0.000 0.454 182 V N 1.624 121.435 119.914 -0.171 0.000 2.358 182 V HA -0.163 3.958 4.120 0.001 0.000 0.246 182 V C 2.503 178.519 176.094 -0.130 0.000 1.047 182 V CA 1.645 63.856 62.300 -0.148 0.000 1.035 182 V CB -0.554 31.227 31.823 -0.070 0.000 0.658 182 V HN 0.440 nan 8.190 nan 0.000 0.452 183 K N -0.403 119.944 120.400 -0.088 0.000 2.032 183 K HA -0.270 4.050 4.320 0.001 0.000 0.209 183 K C 2.318 178.852 176.600 -0.111 0.000 1.048 183 K CA 2.195 58.438 56.287 -0.072 0.000 0.927 183 K CB -0.462 32.019 32.500 -0.031 0.000 0.712 183 K HN 0.516 nan 8.250 nan 0.000 0.441 184 Y N 1.559 121.683 120.300 -0.294 0.000 2.097 184 Y HA -0.223 4.328 4.550 0.001 0.000 0.282 184 Y C 1.700 177.345 175.900 -0.425 0.000 1.152 184 Y CA 1.785 59.642 58.100 -0.404 0.000 1.136 184 Y CB -0.424 37.580 38.460 -0.759 0.000 0.975 184 Y HN 0.038 nan 8.280 nan 0.000 0.498 185 L N 0.263 121.048 121.223 -0.730 0.000 2.131 185 L HA -0.189 4.151 4.340 0.001 0.000 0.210 185 L C 2.751 179.347 176.870 -0.457 0.000 1.092 185 L CA 1.516 55.843 54.840 -0.855 0.000 0.759 185 L CB -0.826 40.825 42.059 -0.681 0.000 0.903 185 L HN 0.454 nan 8.230 nan 0.000 0.435 186 S N 0.016 115.552 115.700 -0.273 0.000 2.406 186 S HA -0.175 4.296 4.470 0.001 0.000 0.228 186 S C 1.513 176.030 174.600 -0.139 0.000 1.020 186 S CA 0.893 59.010 58.200 -0.138 0.000 0.965 186 S CB -0.303 62.845 63.200 -0.086 0.000 0.798 186 S HN 0.682 nan 8.310 nan 0.000 0.488 187 E N 0.578 120.664 120.200 -0.190 0.000 2.444 187 E HA 0.286 4.637 4.350 0.001 0.000 0.191 187 E C 0.543 177.027 176.600 -0.192 0.000 1.041 187 E CA -0.376 55.937 56.400 -0.145 0.000 0.883 187 E CB 0.146 29.787 29.700 -0.098 0.000 1.024 187 E HN 0.449 nan 8.360 nan 0.000 0.470 188 K N 0.000 120.216 120.400 -0.307 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.081 56.287 -0.343 0.000 0.838 188 K CB 0.000 32.050 32.500 -0.749 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543