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 3kh5_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRVMKIAQNK KIVTVYPTTT IRKALMTMNE NKYRRLPVVN AGNNKVVGII DATA SEQUENCE TSMDIVDFMG GGSKYNLIRE KHERNFLAAI NEPVREIMEE NVITLKENAD DATA SEQUENCE IDEAIETFLT KNVGGAPIVN DENQLISLIT ERDVIRALLD KIDENEVIDD DATA SEQUENCE YITRDVIVAT PGERLKDVAR TMVRNGFRRL PVVSEGRLVG IITSTDFIKL DATA SEQUENCE LGSDWAFNHM QTGNVREITN VRMEEIMKRD VITAKEGDKL KKIAEIMVTN DATA SEQUENCE DIGALPVVDE NLRIKGIITE KDVLKYFA 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.080 176.094 -0.023 0.000 1.182 3 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 3 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 4 R N 1.935 122.422 120.500 -0.021 0.000 2.489 4 R HA 0.207 4.577 4.340 0.050 0.000 0.287 4 R C 1.651 177.935 176.300 -0.026 0.000 1.053 4 R CA 0.333 56.419 56.100 -0.023 0.000 1.036 4 R CB 1.592 31.881 30.300 -0.019 0.000 0.966 4 R HN 0.764 nan 8.270 nan 0.000 0.432 5 V N 0.702 120.597 119.914 -0.032 0.000 2.469 5 V HA -0.261 3.889 4.120 0.050 0.000 0.251 5 V C 2.093 178.175 176.094 -0.019 0.000 1.064 5 V CA 1.388 63.670 62.300 -0.030 0.000 1.066 5 V CB -0.536 31.263 31.823 -0.040 0.000 0.667 5 V HN 0.601 nan 8.190 nan 0.000 0.461 6 M N 0.304 119.892 119.600 -0.019 0.000 2.267 6 M HA -0.149 4.360 4.480 0.050 0.000 0.263 6 M C 2.071 178.363 176.300 -0.013 0.000 1.063 6 M CA 1.808 57.099 55.300 -0.015 0.000 1.090 6 M CB -1.159 31.433 32.600 -0.015 0.000 1.392 6 M HN 0.411 nan 8.290 nan 0.000 0.422 7 K N -0.047 120.345 120.400 -0.014 0.000 2.148 7 K HA -0.003 4.347 4.320 0.050 0.000 0.204 7 K C 1.777 178.370 176.600 -0.012 0.000 1.050 7 K CA 1.017 57.297 56.287 -0.013 0.000 0.942 7 K CB -0.093 32.399 32.500 -0.013 0.000 0.724 7 K HN 0.322 nan 8.250 nan 0.000 0.446 8 I N 0.177 120.739 120.570 -0.013 0.000 2.867 8 I HA 0.031 4.231 4.170 0.050 0.000 0.265 8 I C 0.495 176.607 176.117 -0.007 0.000 1.162 8 I CA -0.276 61.017 61.300 -0.011 0.000 1.471 8 I CB -0.103 37.890 38.000 -0.011 0.000 1.123 8 I HN -0.052 nan 8.210 nan 0.000 0.440 9 A N 2.530 125.346 122.820 -0.007 0.000 2.583 9 A HA -0.065 4.285 4.320 0.050 0.000 0.249 9 A C 0.278 177.854 177.584 -0.013 0.000 1.035 9 A CA -0.029 52.003 52.037 -0.008 0.000 0.777 9 A CB -0.569 18.425 19.000 -0.010 0.000 0.942 9 A HN 0.511 nan 8.150 nan 0.000 0.516 10 Q N 2.874 122.664 119.800 -0.018 0.000 2.264 10 Q HA -0.036 4.334 4.340 0.050 0.000 0.296 10 Q C 0.967 176.953 176.000 -0.024 0.000 1.103 10 Q CA 0.474 56.264 55.803 -0.022 0.000 0.967 10 Q CB -0.047 28.669 28.738 -0.036 0.000 1.090 10 Q HN 0.838 nan 8.270 nan 0.000 0.379 11 N N 3.060 121.751 118.700 -0.014 0.000 2.571 11 N HA -0.131 4.639 4.740 0.050 0.000 0.189 11 N C 0.212 175.715 175.510 -0.011 0.000 1.154 11 N CA 0.267 53.310 53.050 -0.011 0.000 0.907 11 N CB 0.243 38.727 38.487 -0.005 0.000 0.977 11 N HN 0.563 nan 8.380 nan 0.000 0.449 12 K N 2.164 122.555 120.400 -0.014 0.000 2.187 12 K HA -0.030 4.320 4.320 0.050 0.000 0.247 12 K C 0.406 176.991 176.600 -0.025 0.000 1.019 12 K CA -0.593 55.687 56.287 -0.011 0.000 0.893 12 K CB 0.638 33.136 32.500 -0.003 0.000 1.025 12 K HN -0.022 nan 8.250 nan 0.000 0.500 13 K N 2.846 123.237 120.400 -0.015 0.000 2.401 13 K HA 0.068 4.418 4.320 0.050 0.000 0.278 13 K C -0.167 176.399 176.600 -0.056 0.000 1.018 13 K CA -0.258 56.016 56.287 -0.022 0.000 0.981 13 K CB 0.297 32.797 32.500 -0.001 0.000 0.933 13 K HN 0.351 nan 8.250 nan 0.000 0.477 14 I N 3.239 123.767 120.570 -0.071 0.000 2.371 14 I HA 0.044 4.244 4.170 0.050 0.000 0.290 14 I C 0.242 176.303 176.117 -0.095 0.000 1.028 14 I CA -1.123 60.106 61.300 -0.118 0.000 1.345 14 I CB 0.995 38.932 38.000 -0.106 0.000 1.407 14 I HN 0.316 nan 8.210 nan 0.000 0.501 15 V N 7.173 127.019 119.914 -0.114 0.000 2.479 15 V HA 0.245 4.395 4.120 0.050 0.000 0.281 15 V C 0.761 176.808 176.094 -0.079 0.000 1.031 15 V CA -0.000 62.274 62.300 -0.042 0.000 1.038 15 V CB 0.574 32.451 31.823 0.090 0.000 0.981 15 V HN 0.990 nan 8.190 nan 0.000 0.478 16 T N 2.451 116.937 114.554 -0.115 0.000 2.887 16 T HA 0.859 5.239 4.350 0.050 0.000 0.292 16 T C -0.486 174.040 174.700 -0.290 0.000 1.087 16 T CA -0.521 61.469 62.100 -0.182 0.000 1.009 16 T CB 1.979 70.723 68.868 -0.206 0.000 1.203 16 T HN 0.719 nan 8.240 nan 0.000 0.518 17 V N -1.332 118.384 119.914 -0.330 0.000 3.155 17 V HA 0.843 4.993 4.120 0.050 0.000 0.313 17 V C -1.518 174.241 176.094 -0.558 0.000 1.162 17 V CA -1.439 60.592 62.300 -0.448 0.000 1.048 17 V CB 1.054 32.764 31.823 -0.190 0.000 1.092 17 V HN 0.946 nan 8.190 nan 0.000 0.447 18 Y N -0.425 119.869 120.300 -0.010 0.000 2.534 18 Y HA 0.604 5.184 4.550 0.050 0.000 0.329 18 Y C -1.902 173.989 175.900 -0.015 0.000 1.154 18 Y CA -2.397 55.697 58.100 -0.011 0.000 1.192 18 Y CB 1.046 39.501 38.460 -0.010 0.000 1.275 18 Y HN 0.342 nan 8.280 nan 0.000 0.491 19 P HA -0.137 nan 4.420 nan 0.000 0.219 19 P C 1.031 178.366 177.300 0.058 0.000 1.146 19 P CA 2.118 65.260 63.100 0.071 0.000 0.808 19 P CB 0.021 31.756 31.700 0.058 0.000 0.779 20 T N -6.274 108.331 114.554 0.084 0.000 3.107 20 T HA 0.079 4.459 4.350 0.050 0.000 0.249 20 T C 0.725 175.459 174.700 0.057 0.000 1.096 20 T CA 0.004 62.135 62.100 0.051 0.000 1.012 20 T CB -1.218 67.668 68.868 0.029 0.000 0.977 20 T HN -0.065 nan 8.240 nan 0.000 0.527 21 T N 4.472 119.083 114.554 0.095 0.000 2.902 21 T HA 0.278 4.658 4.350 0.050 0.000 0.301 21 T C 0.821 175.523 174.700 0.003 0.000 1.012 21 T CA 0.081 62.220 62.100 0.066 0.000 1.151 21 T CB 0.661 69.566 68.868 0.062 0.000 0.946 21 T HN 0.652 nan 8.240 nan 0.000 0.542 22 T N 1.316 115.861 114.554 -0.014 0.000 2.900 22 T HA 0.229 4.609 4.350 0.050 0.000 0.307 22 T C 1.726 176.374 174.700 -0.086 0.000 1.065 22 T CA -0.765 61.303 62.100 -0.054 0.000 1.105 22 T CB 0.295 69.130 68.868 -0.054 0.000 0.979 22 T HN 0.451 nan 8.240 nan 0.000 0.544 23 I N 0.699 121.180 120.570 -0.149 0.000 2.151 23 I HA -0.213 3.987 4.170 0.050 0.000 0.243 23 I C 3.062 179.100 176.117 -0.133 0.000 1.080 23 I CA 1.770 62.947 61.300 -0.205 0.000 1.339 23 I CB -0.450 37.305 38.000 -0.409 0.000 1.039 23 I HN 0.771 nan 8.210 nan 0.000 0.409 24 R N 1.278 121.707 120.500 -0.117 0.000 2.094 24 R HA -0.281 4.088 4.340 0.050 0.000 0.239 24 R C 2.330 178.609 176.300 -0.033 0.000 1.137 24 R CA 2.205 58.267 56.100 -0.063 0.000 0.943 24 R CB -0.176 30.089 30.300 -0.058 0.000 0.850 24 R HN 0.091 nan 8.270 nan 0.000 0.433 25 K N 0.157 120.536 120.400 -0.035 0.000 2.097 25 K HA -0.039 4.311 4.320 0.050 0.000 0.206 25 K C 1.775 178.363 176.600 -0.019 0.000 1.049 25 K CA 1.540 57.815 56.287 -0.019 0.000 0.933 25 K CB -0.273 32.223 32.500 -0.008 0.000 0.717 25 K HN 0.311 nan 8.250 nan 0.000 0.442 26 A N 0.666 123.466 122.820 -0.033 0.000 1.902 26 A HA -0.118 4.232 4.320 0.050 0.000 0.217 26 A C 2.182 179.759 177.584 -0.010 0.000 1.181 26 A CA 1.546 53.564 52.037 -0.032 0.000 0.623 26 A CB -0.702 18.267 19.000 -0.052 0.000 0.818 26 A HN 0.326 nan 8.150 nan 0.000 0.443 27 L N -1.340 119.883 121.223 -0.001 0.000 2.046 27 L HA -0.238 4.131 4.340 0.050 0.000 0.208 27 L C 2.892 179.779 176.870 0.027 0.000 1.077 27 L CA 1.763 56.623 54.840 0.033 0.000 0.747 27 L CB -0.422 41.678 42.059 0.068 0.000 0.896 27 L HN 0.434 nan 8.230 nan 0.000 0.432 28 M N -1.223 118.384 119.600 0.011 0.000 2.117 28 M HA -0.184 4.325 4.480 0.050 0.000 0.262 28 M C 2.253 178.552 176.300 -0.001 0.000 1.065 28 M CA 1.954 57.255 55.300 0.001 0.000 1.114 28 M CB -0.602 31.991 32.600 -0.011 0.000 1.361 28 M HN 0.215 nan 8.290 nan 0.000 0.408 29 T N 0.679 115.233 114.554 0.000 0.000 2.684 29 T HA -0.178 4.202 4.350 0.050 0.000 0.267 29 T C 1.792 176.501 174.700 0.015 0.000 1.036 29 T CA 1.492 63.594 62.100 0.004 0.000 1.148 29 T CB -0.236 68.629 68.868 -0.004 0.000 0.863 29 T HN 0.362 nan 8.240 nan 0.000 0.436 30 M N 1.035 120.647 119.600 0.021 0.000 2.065 30 M HA -0.139 4.370 4.480 0.050 0.000 0.259 30 M C 2.364 178.668 176.300 0.007 0.000 1.071 30 M CA 1.650 56.968 55.300 0.031 0.000 1.109 30 M CB -0.552 32.072 32.600 0.040 0.000 1.313 30 M HN 0.134 nan 8.290 nan 0.000 0.408 31 N N 0.178 118.883 118.700 0.008 0.000 2.166 31 N HA -0.128 4.642 4.740 0.050 0.000 0.186 31 N C 1.511 177.002 175.510 -0.031 0.000 1.019 31 N CA 1.244 54.292 53.050 -0.003 0.000 0.856 31 N CB -0.144 38.351 38.487 0.014 0.000 0.993 31 N HN 0.392 nan 8.380 nan 0.000 0.426 32 E N 0.058 120.239 120.200 -0.032 0.000 2.016 32 E HA 0.030 4.410 4.350 0.050 0.000 0.190 32 E C 1.078 177.626 176.600 -0.087 0.000 0.985 32 E CA 0.701 57.074 56.400 -0.046 0.000 0.802 32 E CB -0.032 29.651 29.700 -0.028 0.000 0.762 32 E HN 0.367 nan 8.360 nan 0.000 0.448 33 N N 0.601 119.243 118.700 -0.097 0.000 2.550 33 N HA -0.089 4.681 4.740 0.050 0.000 0.186 33 N C 0.403 175.620 175.510 -0.489 0.000 1.110 33 N CA 0.472 53.400 53.050 -0.204 0.000 0.912 33 N CB 0.283 38.750 38.487 -0.034 0.000 0.968 33 N HN 0.136 nan 8.380 nan 0.000 0.448 34 K N -0.437 119.783 120.400 -0.300 0.000 3.529 34 K HA -0.203 4.147 4.320 0.050 0.000 0.313 34 K C -1.094 175.339 176.600 -0.277 0.000 1.316 34 K CA 0.783 56.896 56.287 -0.290 0.000 0.988 34 K CB -1.065 31.245 32.500 -0.317 0.000 1.252 34 K HN 0.171 nan 8.250 nan 0.000 0.438 35 Y N 0.762 121.055 120.300 -0.012 0.000 2.404 35 Y HA 0.218 4.799 4.550 0.051 0.000 0.344 35 Y C 1.159 177.052 175.900 -0.012 0.000 0.995 35 Y CA -0.626 57.465 58.100 -0.015 0.000 1.201 35 Y CB 1.015 39.464 38.460 -0.019 0.000 1.151 35 Y HN -0.101 nan 8.280 nan 0.000 0.517 36 R N 1.680 122.271 120.500 0.152 0.000 2.426 36 R HA 0.186 4.556 4.340 0.050 0.000 0.263 36 R C -0.059 176.279 176.300 0.064 0.000 0.961 36 R CA -0.081 56.068 56.100 0.081 0.000 1.086 36 R CB 0.079 30.409 30.300 0.050 0.000 1.186 36 R HN 0.464 nan 8.270 nan 0.000 0.537 37 R N 0.551 121.092 120.500 0.070 0.000 2.539 37 R HA 0.322 4.692 4.340 0.050 0.000 0.295 37 R C -1.471 174.834 176.300 0.007 0.000 1.138 37 R CA -0.372 55.744 56.100 0.027 0.000 0.936 37 R CB 0.604 30.909 30.300 0.008 0.000 1.182 37 R HN 0.063 nan 8.270 nan 0.000 0.459 38 L N 6.153 127.375 121.223 -0.001 0.000 2.316 38 L HA 0.499 4.869 4.340 0.050 0.000 0.280 38 L C -2.249 174.597 176.870 -0.040 0.000 1.006 38 L CA -2.355 52.470 54.840 -0.025 0.000 0.836 38 L CB 1.979 44.024 42.059 -0.023 0.000 1.221 38 L HN 0.400 nan 8.230 nan 0.000 0.418 39 P HA 0.016 nan 4.420 nan 0.000 0.265 39 P C -0.625 176.633 177.300 -0.069 0.000 1.193 39 P CA -0.056 63.015 63.100 -0.049 0.000 0.765 39 P CB 0.823 32.492 31.700 -0.051 0.000 0.823 40 V N 4.651 124.536 119.914 -0.048 0.000 2.370 40 V HA 0.397 4.546 4.120 0.050 0.000 0.279 40 V C 0.518 176.600 176.094 -0.020 0.000 1.029 40 V CA -0.447 61.823 62.300 -0.051 0.000 0.870 40 V CB 1.334 33.142 31.823 -0.025 0.000 0.984 40 V HN 0.403 nan 8.190 nan 0.000 0.451 41 V N 1.789 121.694 119.914 -0.015 0.000 3.001 41 V HA 0.630 4.780 4.120 0.050 0.000 0.314 41 V C -0.237 175.955 176.094 0.163 0.000 1.099 41 V CA -1.167 61.163 62.300 0.049 0.000 0.989 41 V CB 1.862 33.703 31.823 0.031 0.000 1.040 41 V HN 0.783 nan 8.190 nan 0.000 0.434 42 N N 1.390 120.167 118.700 0.129 0.000 2.479 42 N HA 0.474 5.244 4.740 0.050 0.000 0.257 42 N C 1.174 176.783 175.510 0.166 0.000 1.232 42 N CA 0.177 53.305 53.050 0.130 0.000 0.920 42 N CB 1.513 40.036 38.487 0.060 0.000 1.105 42 N HN 0.977 nan 8.380 nan 0.000 0.444 43 A N 1.722 124.571 122.820 0.049 0.000 1.930 43 A HA 0.293 4.643 4.320 0.050 0.000 0.215 43 A C 1.225 178.781 177.584 -0.046 0.000 1.176 43 A CA 1.429 53.400 52.037 -0.109 0.000 0.632 43 A CB -0.776 17.888 19.000 -0.560 0.000 0.819 43 A HN 0.943 nan 8.150 nan 0.000 0.445 44 G N -0.166 108.614 108.800 -0.034 0.000 2.408 44 G HA2 -0.210 3.780 3.960 0.050 0.000 0.204 44 G HA3 -0.210 3.780 3.960 0.050 0.000 0.204 44 G C 0.123 175.028 174.900 0.009 0.000 1.186 44 G CA 0.135 45.228 45.100 -0.011 0.000 1.139 44 G HN 0.880 nan 8.290 nan 0.000 0.563 45 N N 0.646 119.358 118.700 0.021 0.000 2.187 45 N HA 0.153 4.923 4.740 0.050 0.000 0.212 45 N C 0.808 176.336 175.510 0.030 0.000 1.152 45 N CA 0.421 53.483 53.050 0.020 0.000 0.872 45 N CB 0.600 39.095 38.487 0.014 0.000 1.025 45 N HN 0.722 nan 8.380 nan 0.000 0.514 46 N N 1.020 119.750 118.700 0.050 0.000 2.800 46 N HA -0.155 4.615 4.740 0.050 0.000 0.250 46 N C -1.152 174.380 175.510 0.036 0.000 1.078 46 N CA 0.789 53.871 53.050 0.054 0.000 0.804 46 N CB -1.057 37.455 38.487 0.041 0.000 1.135 46 N HN 0.455 nan 8.380 nan 0.000 0.565 47 K N -0.026 120.394 120.400 0.033 0.000 2.298 47 K HA 0.278 4.628 4.320 0.050 0.000 0.280 47 K C 0.003 176.617 176.600 0.023 0.000 1.032 47 K CA -0.441 55.860 56.287 0.023 0.000 0.958 47 K CB 1.075 33.587 32.500 0.019 0.000 0.978 47 K HN -0.073 nan 8.250 nan 0.000 0.472 48 V N 4.550 124.472 119.914 0.013 0.000 2.446 48 V HA -0.043 4.107 4.120 0.050 0.000 0.276 48 V C 1.061 177.162 176.094 0.011 0.000 1.030 48 V CA 0.161 62.466 62.300 0.008 0.000 1.033 48 V CB 0.598 32.422 31.823 0.002 0.000 0.993 48 V HN 0.740 nan 8.190 nan 0.000 0.477 49 V N 2.047 121.970 119.914 0.014 0.000 3.477 49 V HA 0.795 4.945 4.120 0.050 0.000 0.297 49 V C 0.632 176.733 176.094 0.012 0.000 1.433 49 V CA 0.722 63.032 62.300 0.015 0.000 1.052 49 V CB 0.131 31.968 31.823 0.023 0.000 0.895 49 V HN 0.936 nan 8.190 nan 0.000 0.438 50 G N -0.406 108.398 108.800 0.006 0.000 2.441 50 G HA2 0.644 4.634 3.960 0.050 0.000 0.294 50 G HA3 0.644 4.634 3.960 0.050 0.000 0.294 50 G C -2.099 172.800 174.900 -0.003 0.000 1.393 50 G CA -0.146 44.956 45.100 0.003 0.000 0.796 50 G HN 0.406 nan 8.290 nan 0.000 0.494 51 I N -0.603 119.966 120.570 -0.002 0.000 2.775 51 I HA 0.761 4.961 4.170 0.050 0.000 0.295 51 I C -1.945 174.171 176.117 -0.002 0.000 1.287 51 I CA -1.113 60.184 61.300 -0.004 0.000 1.029 51 I CB 2.187 40.190 38.000 0.004 0.000 1.282 51 I HN 0.633 nan 8.210 nan 0.000 0.426 52 I N 6.268 126.834 120.570 -0.006 0.000 2.534 52 I HA 0.593 4.793 4.170 0.050 0.000 0.288 52 I C -0.447 175.676 176.117 0.010 0.000 1.077 52 I CA 0.266 61.565 61.300 -0.001 0.000 1.051 52 I CB 2.056 40.045 38.000 -0.019 0.000 1.234 52 I HN 0.715 nan 8.210 nan 0.000 0.425 53 T N 1.352 115.921 114.554 0.024 0.000 2.883 53 T HA 0.393 4.773 4.350 0.050 0.000 0.284 53 T C 1.038 175.768 174.700 0.051 0.000 1.041 53 T CA 0.093 62.214 62.100 0.034 0.000 1.007 53 T CB 1.232 70.119 68.868 0.032 0.000 1.220 53 T HN 0.594 nan 8.240 nan 0.000 0.552 54 S N 0.250 115.983 115.700 0.055 0.000 2.419 54 S HA -0.111 4.389 4.470 0.050 0.000 0.233 54 S C 2.011 176.667 174.600 0.092 0.000 1.016 54 S CA 0.534 58.779 58.200 0.075 0.000 0.974 54 S CB -0.688 62.547 63.200 0.058 0.000 0.786 54 S HN 0.563 nan 8.310 nan 0.000 0.492 55 M N 2.199 121.842 119.600 0.071 0.000 2.175 55 M HA -0.052 4.458 4.480 0.050 0.000 0.264 55 M C 1.458 177.821 176.300 0.104 0.000 1.063 55 M CA 1.283 56.630 55.300 0.078 0.000 1.119 55 M CB -1.195 31.436 32.600 0.052 0.000 1.377 55 M HN 0.353 nan 8.290 nan 0.000 0.415 56 D N 0.367 120.824 120.400 0.094 0.000 2.144 56 D HA -0.116 4.554 4.640 0.050 0.000 0.199 56 D C 1.986 178.389 176.300 0.173 0.000 0.984 56 D CA 1.034 55.099 54.000 0.108 0.000 0.834 56 D CB 0.083 40.922 40.800 0.065 0.000 0.955 56 D HN 0.279 nan 8.370 nan 0.000 0.465 57 I N 0.914 121.590 120.570 0.177 0.000 2.252 57 I HA -0.158 4.042 4.170 0.050 0.000 0.245 57 I C 2.580 178.902 176.117 0.342 0.000 1.102 57 I CA 0.584 62.051 61.300 0.278 0.000 1.385 57 I CB -1.046 37.092 38.000 0.231 0.000 1.064 57 I HN -0.104 nan 8.210 nan 0.000 0.414 58 V N 1.193 121.263 119.914 0.260 0.000 2.407 58 V HA -0.277 3.873 4.120 0.050 0.000 0.248 58 V C 2.427 178.649 176.094 0.213 0.000 1.055 58 V CA 2.029 64.486 62.300 0.261 0.000 1.049 58 V CB -0.623 31.357 31.823 0.262 0.000 0.662 58 V HN 0.398 nan 8.190 nan 0.000 0.455 59 D N -0.035 120.488 120.400 0.206 0.000 2.087 59 D HA -0.244 4.426 4.640 0.050 0.000 0.192 59 D C 2.064 178.525 176.300 0.268 0.000 0.993 59 D CA 1.620 55.735 54.000 0.192 0.000 0.828 59 D CB -0.238 40.665 40.800 0.171 0.000 0.968 59 D HN 0.363 nan 8.370 nan 0.000 0.448 60 F N 1.007 121.059 119.950 0.170 0.000 2.120 60 F HA -0.174 4.383 4.527 0.049 0.000 0.300 60 F C 2.411 178.409 175.800 0.329 0.000 1.095 60 F CA 1.489 59.621 58.000 0.220 0.000 1.249 60 F CB -0.474 38.634 39.000 0.180 0.000 0.995 60 F HN -0.038 nan 8.300 nan 0.000 0.480 61 M N -0.936 118.760 119.600 0.161 0.000 2.549 61 M HA 0.058 4.568 4.480 0.050 0.000 0.260 61 M C 1.677 177.930 176.300 -0.078 0.000 1.076 61 M CA 1.427 56.736 55.300 0.017 0.000 1.090 61 M CB -0.218 32.405 32.600 0.039 0.000 1.418 61 M HN 0.491 nan 8.290 nan 0.000 0.486 62 G N -1.990 106.743 108.800 -0.113 0.000 3.259 62 G HA2 -0.116 3.874 3.960 0.050 0.000 0.217 62 G HA3 -0.116 3.874 3.960 0.050 0.000 0.217 62 G C 0.932 175.686 174.900 -0.243 0.000 0.993 62 G CA -0.158 44.614 45.100 -0.546 0.000 0.836 62 G HN 0.404 nan 8.290 nan 0.000 0.514 63 G N 0.335 109.103 108.800 -0.053 0.000 2.471 63 G HA2 0.443 4.433 3.960 0.050 0.000 0.219 63 G HA3 0.443 4.433 3.960 0.050 0.000 0.219 63 G C 0.918 175.835 174.900 0.028 0.000 1.125 63 G CA 1.776 46.880 45.100 0.007 0.000 0.775 63 G HN 1.502 nan 8.290 nan 0.000 0.548 64 G N -1.451 107.391 108.800 0.069 0.000 2.753 64 G HA2 0.353 4.343 3.960 0.050 0.000 0.303 64 G HA3 0.353 4.343 3.960 0.050 0.000 0.303 64 G C 0.693 175.674 174.900 0.136 0.000 1.242 64 G CA 0.871 46.023 45.100 0.086 0.000 0.810 64 G HN 0.023 nan 8.290 nan 0.000 0.515 65 S N -0.792 114.979 115.700 0.118 0.000 2.423 65 S HA -0.055 4.445 4.470 0.050 0.000 0.231 65 S C 2.036 176.729 174.600 0.155 0.000 1.014 65 S CA 1.972 60.245 58.200 0.122 0.000 0.965 65 S CB -0.372 62.880 63.200 0.086 0.000 0.785 65 S HN 0.455 nan 8.310 nan 0.000 0.495 66 K N -0.388 120.124 120.400 0.187 0.000 2.362 66 K HA -0.052 4.298 4.320 0.050 0.000 0.200 66 K C 1.583 178.361 176.600 0.297 0.000 1.046 66 K CA 0.888 57.321 56.287 0.243 0.000 0.952 66 K CB -0.261 32.405 32.500 0.277 0.000 0.753 66 K HN 0.523 nan 8.250 nan 0.000 0.466 67 Y N 1.970 122.332 120.300 0.103 0.000 2.403 67 Y HA -0.190 4.390 4.550 0.049 0.000 0.291 67 Y C 1.235 177.142 175.900 0.012 0.000 1.143 67 Y CA 1.227 59.324 58.100 -0.005 0.000 1.257 67 Y CB -0.205 38.238 38.460 -0.028 0.000 0.984 67 Y HN 0.046 nan 8.280 nan 0.000 0.550 68 N N 0.064 118.740 118.700 -0.040 0.000 2.550 68 N HA -0.104 4.666 4.740 0.050 0.000 0.186 68 N C 1.565 177.030 175.510 -0.074 0.000 1.110 68 N CA 0.623 53.606 53.050 -0.112 0.000 0.912 68 N CB -0.348 38.141 38.487 0.004 0.000 0.968 68 N HN 0.397 nan 8.380 nan 0.000 0.448 69 L N 0.344 121.581 121.223 0.023 0.000 2.056 69 L HA 0.018 4.388 4.340 0.050 0.000 0.207 69 L C 1.627 178.568 176.870 0.119 0.000 1.078 69 L CA 1.363 56.291 54.840 0.145 0.000 0.749 69 L CB -0.297 41.952 42.059 0.317 0.000 0.901 69 L HN 0.130 nan 8.230 nan 0.000 0.433 70 I N -0.956 119.541 120.570 -0.122 0.000 2.110 70 I HA -0.277 3.923 4.170 0.050 0.000 0.236 70 I C 2.701 178.679 176.117 -0.232 0.000 1.068 70 I CA 1.493 62.669 61.300 -0.207 0.000 1.333 70 I CB -0.371 37.376 38.000 -0.422 0.000 1.054 70 I HN 0.192 nan 8.210 nan 0.000 0.402 71 R N 0.409 120.599 120.500 -0.518 0.000 2.096 71 R HA -0.152 4.218 4.340 0.050 0.000 0.235 71 R C 2.122 178.336 176.300 -0.144 0.000 1.127 71 R CA 1.366 57.259 56.100 -0.345 0.000 0.968 71 R CB 0.142 30.190 30.300 -0.420 0.000 0.861 71 R HN 0.331 nan 8.270 nan 0.000 0.440 72 E N -0.165 119.962 120.200 -0.122 0.000 2.094 72 E HA -0.070 4.310 4.350 0.050 0.000 0.193 72 E C 1.681 178.237 176.600 -0.074 0.000 0.950 72 E CA 0.602 56.960 56.400 -0.070 0.000 0.842 72 E CB -0.157 29.512 29.700 -0.051 0.000 0.816 72 E HN 0.175 nan 8.360 nan 0.000 0.465 73 K N 0.326 120.677 120.400 -0.081 0.000 2.026 73 K HA -0.108 4.242 4.320 0.050 0.000 0.208 73 K C 1.380 177.773 176.600 -0.345 0.000 1.048 73 K CA 1.227 57.393 56.287 -0.201 0.000 0.929 73 K CB 0.063 32.445 32.500 -0.197 0.000 0.713 73 K HN 0.149 nan 8.250 nan 0.000 0.439 74 H N 0.291 119.343 119.070 -0.031 0.000 2.505 74 H HA 0.132 4.718 4.556 0.050 0.000 0.286 74 H C -0.568 174.743 175.328 -0.028 0.000 1.072 74 H CA 0.152 56.188 56.048 -0.021 0.000 1.141 74 H CB 0.499 30.256 29.762 -0.007 0.000 1.550 74 H HN 0.324 nan 8.280 nan 0.000 0.547 75 E N 1.270 121.480 120.200 0.016 0.000 2.328 75 E HA -0.288 4.092 4.350 0.050 0.000 0.233 75 E C 0.061 176.671 176.600 0.016 0.000 1.219 75 E CA 0.293 56.694 56.400 0.001 0.000 0.717 75 E CB -0.775 28.925 29.700 0.000 0.000 1.210 75 E HN 0.522 nan 8.360 nan 0.000 0.381 76 R N -2.784 117.719 120.500 0.006 0.000 3.584 76 R HA -0.152 4.218 4.340 0.050 0.000 0.488 76 R C -0.156 176.180 176.300 0.060 0.000 0.869 76 R CA 0.707 56.816 56.100 0.014 0.000 1.325 76 R CB -1.707 28.608 30.300 0.026 0.000 2.015 76 R HN 0.254 nan 8.270 nan 0.000 0.489 77 N N 1.326 120.075 118.700 0.081 0.000 2.482 77 N HA 0.056 4.826 4.740 0.050 0.000 0.242 77 N C 0.598 176.167 175.510 0.097 0.000 1.100 77 N CA -0.116 52.990 53.050 0.094 0.000 0.946 77 N CB 0.083 38.622 38.487 0.087 0.000 1.227 77 N HN 0.134 nan 8.380 nan 0.000 0.508 78 F N 3.877 123.819 119.950 -0.013 0.000 2.134 78 F HA -0.131 4.427 4.527 0.051 0.000 0.299 78 F C 1.432 177.258 175.800 0.043 0.000 1.097 78 F CA 1.029 59.027 58.000 -0.003 0.000 1.264 78 F CB 0.128 39.129 39.000 0.003 0.000 1.001 78 F HN 0.404 nan 8.300 nan 0.000 0.479 79 L N 0.439 121.686 121.223 0.039 0.000 2.083 79 L HA -0.079 4.291 4.340 0.050 0.000 0.209 79 L C 2.673 179.476 176.870 -0.112 0.000 1.083 79 L CA 1.849 56.663 54.840 -0.042 0.000 0.752 79 L CB -1.750 40.351 42.059 0.070 0.000 0.899 79 L HN 0.258 nan 8.230 nan 0.000 0.433 80 A N -1.025 121.740 122.820 -0.091 0.000 1.897 80 A HA -0.054 4.296 4.320 0.050 0.000 0.215 80 A C 2.462 179.818 177.584 -0.380 0.000 1.181 80 A CA 1.448 53.405 52.037 -0.133 0.000 0.620 80 A CB -0.804 18.196 19.000 0.000 0.000 0.821 80 A HN 0.373 nan 8.150 nan 0.000 0.443 81 A N 0.800 123.332 122.820 -0.480 0.000 1.933 81 A HA -0.105 4.245 4.320 0.050 0.000 0.218 81 A C 2.011 179.425 177.584 -0.282 0.000 1.175 81 A CA 1.470 53.163 52.037 -0.572 0.000 0.628 81 A CB -0.886 18.022 19.000 -0.153 0.000 0.814 81 A HN 0.979 nan 8.150 nan 0.000 0.444 82 I N -3.525 116.867 120.570 -0.296 0.000 3.176 82 I HA -0.025 4.175 4.170 0.050 0.000 0.275 82 I C 1.042 177.033 176.117 -0.210 0.000 1.298 82 I CA 1.016 62.141 61.300 -0.292 0.000 1.445 82 I CB -0.414 37.347 38.000 -0.399 0.000 1.075 82 I HN -0.002 nan 8.210 nan 0.000 0.482 83 N N 1.459 120.048 118.700 -0.185 0.000 2.467 83 N HA 0.025 4.795 4.740 0.050 0.000 0.184 83 N C 0.377 175.831 175.510 -0.092 0.000 1.106 83 N CA 0.406 53.388 53.050 -0.113 0.000 0.892 83 N CB -0.092 38.350 38.487 -0.074 0.000 0.969 83 N HN 0.468 nan 8.380 nan 0.000 0.454 84 E N 1.783 121.909 120.200 -0.124 0.000 2.415 84 E HA 0.058 4.438 4.350 0.050 0.000 0.262 84 E C -2.156 174.397 176.600 -0.078 0.000 1.038 84 E CA -1.362 54.997 56.400 -0.069 0.000 0.921 84 E CB 0.195 29.863 29.700 -0.054 0.000 0.950 84 E HN 0.188 nan 8.360 nan 0.000 0.438 85 P HA -0.047 nan 4.420 nan 0.000 0.268 85 P C 1.016 178.280 177.300 -0.061 0.000 1.205 85 P CA 0.056 63.134 63.100 -0.036 0.000 0.771 85 P CB 0.847 32.542 31.700 -0.008 0.000 0.858 86 V N 3.997 123.874 119.914 -0.062 0.000 2.688 86 V HA -0.253 3.897 4.120 0.050 0.000 0.256 86 V C 2.698 178.759 176.094 -0.055 0.000 1.084 86 V CA 2.137 64.388 62.300 -0.082 0.000 1.103 86 V CB -1.042 30.741 31.823 -0.066 0.000 0.688 86 V HN 0.647 nan 8.190 nan 0.000 0.480 87 R N -0.334 120.151 120.500 -0.025 0.000 2.200 87 R HA -0.168 4.202 4.340 0.050 0.000 0.234 87 R C 1.725 178.018 176.300 -0.010 0.000 1.127 87 R CA 1.744 57.838 56.100 -0.009 0.000 0.989 87 R CB -0.549 29.754 30.300 0.006 0.000 0.869 87 R HN 0.456 nan 8.270 nan 0.000 0.459 88 E N 1.294 121.481 120.200 -0.021 0.000 2.204 88 E HA -0.122 4.258 4.350 0.050 0.000 0.194 88 E C 1.905 178.502 176.600 -0.004 0.000 0.989 88 E CA 1.549 57.946 56.400 -0.006 0.000 0.824 88 E CB 0.088 29.788 29.700 0.001 0.000 0.756 88 E HN 0.767 nan 8.360 nan 0.000 0.477 89 I N -2.852 117.694 120.570 -0.040 0.000 4.338 89 I HA 0.208 4.408 4.170 0.050 0.000 0.329 89 I C 0.907 177.016 176.117 -0.013 0.000 1.378 89 I CA -0.425 60.860 61.300 -0.025 0.000 1.170 89 I CB 0.069 38.013 38.000 -0.094 0.000 1.206 89 I HN -0.183 nan 8.210 nan 0.000 0.432 90 M N 0.919 120.508 119.600 -0.018 0.000 2.240 90 M HA 0.401 4.911 4.480 0.050 0.000 0.333 90 M C -0.318 175.987 176.300 0.009 0.000 1.110 90 M CA 0.410 55.706 55.300 -0.007 0.000 1.173 90 M CB 0.550 33.143 32.600 -0.012 0.000 1.458 90 M HN -0.040 nan 8.290 nan 0.000 0.458 91 E N 2.934 123.142 120.200 0.013 0.000 2.259 91 E HA 0.220 4.600 4.350 0.050 0.000 0.281 91 E C -0.653 175.956 176.600 0.014 0.000 1.037 91 E CA 0.067 56.478 56.400 0.018 0.000 0.854 91 E CB 0.834 30.547 29.700 0.022 0.000 1.051 91 E HN 0.672 nan 8.360 nan 0.000 0.409 92 E N 1.373 121.583 120.200 0.016 0.000 2.446 92 E HA 0.185 4.565 4.350 0.050 0.000 0.251 92 E C -0.043 176.566 176.600 0.015 0.000 1.087 92 E CA -1.002 55.407 56.400 0.014 0.000 0.937 92 E CB 0.549 30.258 29.700 0.014 0.000 1.254 92 E HN 0.270 nan 8.360 nan 0.000 0.479 93 N N 0.125 118.833 118.700 0.013 0.000 2.727 93 N HA -0.155 4.615 4.740 0.050 0.000 0.251 93 N C -1.356 174.163 175.510 0.015 0.000 1.040 93 N CA 0.172 53.230 53.050 0.013 0.000 0.712 93 N CB -1.239 37.256 38.487 0.014 0.000 0.912 93 N HN 0.247 nan 8.380 nan 0.000 0.545 94 V N 1.878 121.800 119.914 0.014 0.000 2.740 94 V HA 0.110 4.260 4.120 0.050 0.000 0.303 94 V C 1.618 177.722 176.094 0.017 0.000 1.054 94 V CA -0.140 62.170 62.300 0.016 0.000 1.106 94 V CB 0.739 32.570 31.823 0.013 0.000 0.957 94 V HN 0.239 nan 8.190 nan 0.000 0.486 95 I N 5.223 125.808 120.570 0.024 0.000 2.363 95 I HA 0.239 4.439 4.170 0.050 0.000 0.292 95 I C 0.754 176.883 176.117 0.021 0.000 1.075 95 I CA 0.371 61.685 61.300 0.023 0.000 1.333 95 I CB 0.627 38.649 38.000 0.038 0.000 1.415 95 I HN 0.876 nan 8.210 nan 0.000 0.502 96 T N 4.649 119.206 114.554 0.005 0.000 2.926 96 T HA 0.772 5.152 4.350 0.050 0.000 0.289 96 T C -0.523 174.164 174.700 -0.022 0.000 1.054 96 T CA -0.931 61.169 62.100 -0.002 0.000 1.015 96 T CB 1.762 70.629 68.868 -0.002 0.000 1.167 96 T HN 0.296 nan 8.240 nan 0.000 0.526 97 L N 1.154 122.360 121.223 -0.028 0.000 2.346 97 L HA 0.576 4.946 4.340 0.050 0.000 0.274 97 L C 0.272 177.124 176.870 -0.031 0.000 1.007 97 L CA -1.424 53.390 54.840 -0.044 0.000 0.818 97 L CB 1.850 43.867 42.059 -0.070 0.000 1.284 97 L HN 0.525 nan 8.230 nan 0.000 0.424 98 K N 1.549 121.931 120.400 -0.031 0.000 2.258 98 K HA 0.048 4.398 4.320 0.050 0.000 0.264 98 K C 0.988 177.573 176.600 -0.024 0.000 1.007 98 K CA -0.100 56.173 56.287 -0.023 0.000 0.941 98 K CB 0.951 33.438 32.500 -0.022 0.000 0.966 98 K HN 0.702 nan 8.250 nan 0.000 0.480 99 E N 0.835 121.024 120.200 -0.018 0.000 2.401 99 E HA -0.189 4.191 4.350 0.050 0.000 0.199 99 E C 0.592 177.181 176.600 -0.019 0.000 1.023 99 E CA 0.997 57.387 56.400 -0.017 0.000 0.859 99 E CB -0.102 29.590 29.700 -0.013 0.000 0.780 99 E HN 0.491 nan 8.360 nan 0.000 0.523 100 N N 1.272 119.961 118.700 -0.020 0.000 2.235 100 N HA 0.113 4.883 4.740 0.050 0.000 0.209 100 N C -0.067 175.428 175.510 -0.025 0.000 1.122 100 N CA 0.068 53.106 53.050 -0.020 0.000 0.845 100 N CB 0.467 38.944 38.487 -0.016 0.000 1.004 100 N HN 0.129 nan 8.380 nan 0.000 0.499 101 A N 0.571 123.372 122.820 -0.033 0.000 2.425 101 A HA 0.268 4.618 4.320 0.050 0.000 0.249 101 A C -0.214 177.343 177.584 -0.045 0.000 1.084 101 A CA -0.084 51.927 52.037 -0.044 0.000 0.781 101 A CB 0.330 19.295 19.000 -0.059 0.000 1.019 101 A HN 0.226 nan 8.150 nan 0.000 0.490 102 D N 0.590 120.962 120.400 -0.047 0.000 2.387 102 D HA 0.250 4.920 4.640 0.050 0.000 0.255 102 D C 1.478 177.741 176.300 -0.062 0.000 1.081 102 D CA -0.531 53.443 54.000 -0.044 0.000 0.994 102 D CB 0.960 41.741 40.800 -0.033 0.000 1.127 102 D HN 0.398 nan 8.370 nan 0.000 0.513 103 I N 0.480 121.016 120.570 -0.056 0.000 2.248 103 I HA -0.321 3.879 4.170 0.050 0.000 0.248 103 I C 1.108 177.181 176.117 -0.073 0.000 1.107 103 I CA 1.510 62.769 61.300 -0.068 0.000 1.373 103 I CB 0.236 38.198 38.000 -0.063 0.000 1.055 103 I HN 0.263 nan 8.210 nan 0.000 0.418 104 D N 0.457 120.827 120.400 -0.049 0.000 2.104 104 D HA -0.266 4.404 4.640 0.050 0.000 0.194 104 D C 2.063 178.327 176.300 -0.059 0.000 0.994 104 D CA 1.375 55.356 54.000 -0.032 0.000 0.830 104 D CB -0.162 40.629 40.800 -0.015 0.000 0.959 104 D HN 0.409 nan 8.370 nan 0.000 0.452 105 E N -0.032 120.121 120.200 -0.078 0.000 2.051 105 E HA -0.205 4.175 4.350 0.050 0.000 0.192 105 E C 2.004 178.490 176.600 -0.190 0.000 0.991 105 E CA 1.057 57.395 56.400 -0.104 0.000 0.799 105 E CB -0.057 29.588 29.700 -0.090 0.000 0.748 105 E HN 0.209 nan 8.360 nan 0.000 0.449 106 A N 1.112 123.781 122.820 -0.252 0.000 1.883 106 A HA -0.204 4.146 4.320 0.050 0.000 0.217 106 A C 2.168 179.363 177.584 -0.648 0.000 1.186 106 A CA 1.518 53.244 52.037 -0.519 0.000 0.624 106 A CB -0.702 18.051 19.000 -0.412 0.000 0.822 106 A HN 0.321 nan 8.150 nan 0.000 0.444 107 I N -0.811 119.607 120.570 -0.254 0.000 2.179 107 I HA -0.272 3.928 4.170 0.050 0.000 0.242 107 I C 2.604 178.711 176.117 -0.017 0.000 1.088 107 I CA 1.876 63.153 61.300 -0.039 0.000 1.357 107 I CB -0.330 37.702 38.000 0.053 0.000 1.051 107 I HN 0.520 nan 8.210 nan 0.000 0.409 108 E N 0.331 120.501 120.200 -0.051 0.000 2.110 108 E HA -0.210 4.170 4.350 0.050 0.000 0.193 108 E C 2.043 178.624 176.600 -0.031 0.000 0.988 108 E CA 1.742 58.132 56.400 -0.017 0.000 0.804 108 E CB 0.098 29.785 29.700 -0.023 0.000 0.745 108 E HN 0.429 nan 8.360 nan 0.000 0.458 109 T N 0.470 114.946 114.554 -0.131 0.000 2.708 109 T HA -0.136 4.244 4.350 0.050 0.000 0.266 109 T C 1.375 176.083 174.700 0.014 0.000 1.037 109 T CA 1.273 63.299 62.100 -0.123 0.000 1.146 109 T CB -0.335 68.375 68.868 -0.262 0.000 0.865 109 T HN 0.156 nan 8.240 nan 0.000 0.435 110 F N 0.825 120.791 119.950 0.026 0.000 2.134 110 F HA 0.048 4.605 4.527 0.051 0.000 0.299 110 F C 2.012 177.839 175.800 0.045 0.000 1.097 110 F CA 0.215 58.235 58.000 0.033 0.000 1.264 110 F CB -1.081 37.938 39.000 0.033 0.000 1.001 110 F HN 0.091 nan 8.300 nan 0.000 0.479 111 L N -0.512 120.850 121.223 0.232 0.000 2.179 111 L HA -0.078 4.292 4.340 0.050 0.000 0.208 111 L C 2.406 179.345 176.870 0.115 0.000 1.096 111 L CA 2.081 57.017 54.840 0.161 0.000 0.779 111 L CB -1.372 40.770 42.059 0.139 0.000 0.922 111 L HN 0.332 nan 8.230 nan 0.000 0.443 112 T N -6.050 108.559 114.554 0.091 0.000 2.990 112 T HA 0.083 4.463 4.350 0.050 0.000 0.250 112 T C 1.350 176.087 174.700 0.063 0.000 1.041 112 T CA -0.115 62.024 62.100 0.065 0.000 1.010 112 T CB 0.187 69.080 68.868 0.043 0.000 1.003 112 T HN -0.048 nan 8.240 nan 0.000 0.499 113 K N 1.642 122.088 120.400 0.076 0.000 2.399 113 K HA 0.286 4.636 4.320 0.050 0.000 0.204 113 K C 0.378 177.030 176.600 0.087 0.000 1.023 113 K CA -0.223 56.106 56.287 0.070 0.000 1.127 113 K CB -0.260 32.275 32.500 0.058 0.000 0.856 113 K HN 0.314 nan 8.250 nan 0.000 0.514 114 N N 1.172 119.933 118.700 0.103 0.000 2.714 114 N HA -0.171 4.599 4.740 0.050 0.000 0.252 114 N C -0.867 174.702 175.510 0.097 0.000 1.014 114 N CA 0.747 53.855 53.050 0.097 0.000 0.735 114 N CB -1.199 37.331 38.487 0.071 0.000 0.924 114 N HN 0.145 nan 8.380 nan 0.000 0.540 115 V N -3.889 116.109 119.914 0.139 0.000 2.914 115 V HA 0.939 5.089 4.120 0.050 0.000 0.314 115 V C 1.243 177.397 176.094 0.099 0.000 1.084 115 V CA -0.131 62.249 62.300 0.133 0.000 0.963 115 V CB 1.960 33.886 31.823 0.171 0.000 1.025 115 V HN 0.029 nan 8.190 nan 0.000 0.432 116 G N 0.693 109.465 108.800 -0.045 0.000 3.044 116 G HA2 0.631 4.621 3.960 0.050 0.000 0.223 116 G HA3 0.631 4.621 3.960 0.050 0.000 0.223 116 G C 0.388 175.010 174.900 -0.463 0.000 1.123 116 G CA 0.293 45.205 45.100 -0.314 0.000 0.765 116 G HN 1.454 nan 8.290 nan 0.000 0.546 117 G N -1.018 107.722 108.800 -0.099 0.000 2.759 117 G HA2 0.681 4.671 3.960 0.050 0.000 0.297 117 G HA3 0.681 4.671 3.960 0.050 0.000 0.297 117 G C -1.558 173.466 174.900 0.206 0.000 1.434 117 G CA 0.146 45.272 45.100 0.043 0.000 0.980 117 G HN 0.800 nan 8.290 nan 0.000 0.531 118 A N 2.300 125.265 122.820 0.241 0.000 2.408 118 A HA 0.900 5.250 4.320 0.050 0.000 0.295 118 A C -3.034 174.592 177.584 0.071 0.000 1.040 118 A CA -1.480 50.645 52.037 0.147 0.000 0.707 118 A CB 2.073 21.155 19.000 0.137 0.000 1.235 118 A HN 0.427 nan 8.150 nan 0.000 0.418 119 P HA 0.258 nan 4.420 nan 0.000 0.266 119 P C -0.714 176.587 177.300 0.002 0.000 1.195 119 P CA 0.386 63.490 63.100 0.007 0.000 0.768 119 P CB 0.368 32.068 31.700 -0.001 0.000 0.838 120 I N 3.319 123.886 120.570 -0.006 0.000 2.336 120 I HA 0.294 4.494 4.170 0.050 0.000 0.292 120 I C 0.415 176.525 176.117 -0.012 0.000 0.991 120 I CA -0.616 60.677 61.300 -0.011 0.000 1.227 120 I CB 1.161 39.153 38.000 -0.013 0.000 1.366 120 I HN 0.122 nan 8.210 nan 0.000 0.466 121 V N 3.000 122.907 119.914 -0.011 0.000 2.960 121 V HA 0.672 4.822 4.120 0.050 0.000 0.315 121 V C -0.394 175.695 176.094 -0.009 0.000 1.087 121 V CA -0.812 61.483 62.300 -0.009 0.000 0.982 121 V CB 1.774 33.593 31.823 -0.006 0.000 1.039 121 V HN 0.805 nan 8.190 nan 0.000 0.437 122 N N 0.682 119.378 118.700 -0.006 0.000 2.443 122 N HA 0.255 5.025 4.740 0.050 0.000 0.294 122 N C 0.409 175.915 175.510 -0.005 0.000 1.289 122 N CA -0.047 53.000 53.050 -0.006 0.000 0.966 122 N CB -0.115 38.370 38.487 -0.004 0.000 1.122 122 N HN 0.635 nan 8.380 nan 0.000 0.569 123 D N -1.064 119.333 120.400 -0.004 0.000 2.310 123 D HA -0.072 4.598 4.640 0.050 0.000 0.212 123 D C 0.517 176.816 176.300 -0.002 0.000 0.965 123 D CA 0.814 54.812 54.000 -0.004 0.000 0.879 123 D CB -0.023 40.775 40.800 -0.004 0.000 0.921 123 D HN 0.579 nan 8.370 nan 0.000 0.510 124 E N 0.030 120.230 120.200 -0.001 0.000 2.465 124 E HA 0.003 4.383 4.350 0.050 0.000 0.191 124 E C 0.363 176.965 176.600 0.002 0.000 1.053 124 E CA -0.126 56.275 56.400 0.001 0.000 0.869 124 E CB -0.249 29.452 29.700 0.002 0.000 0.977 124 E HN 0.099 nan 8.360 nan 0.000 0.483 125 N N 1.187 119.888 118.700 0.001 0.000 2.800 125 N HA -0.198 4.572 4.740 0.050 0.000 0.250 125 N C -0.838 174.674 175.510 0.004 0.000 1.078 125 N CA 0.645 53.696 53.050 0.002 0.000 0.804 125 N CB -1.141 37.348 38.487 0.003 0.000 1.135 125 N HN 0.271 nan 8.380 nan 0.000 0.565 126 Q N 0.189 119.991 119.800 0.004 0.000 2.327 126 Q HA 0.254 4.624 4.340 0.050 0.000 0.254 126 Q C -0.047 175.954 176.000 0.002 0.000 0.952 126 Q CA -0.647 55.160 55.803 0.006 0.000 0.884 126 Q CB 0.977 29.719 28.738 0.007 0.000 1.224 126 Q HN 0.336 nan 8.270 nan 0.000 0.422 127 L N 3.461 124.685 121.223 0.002 0.000 2.462 127 L HA -0.057 4.313 4.340 0.050 0.000 0.272 127 L C 0.129 176.994 176.870 -0.008 0.000 1.166 127 L CA 0.644 55.480 54.840 -0.006 0.000 0.880 127 L CB 0.295 42.347 42.059 -0.011 0.000 1.142 127 L HN 0.724 nan 8.230 nan 0.000 0.473 128 I N 2.301 122.865 120.570 -0.011 0.000 3.136 128 I HA 0.217 4.417 4.170 0.050 0.000 0.262 128 I C 1.023 177.129 176.117 -0.018 0.000 1.132 128 I CA 0.692 61.984 61.300 -0.012 0.000 1.450 128 I CB -0.266 37.727 38.000 -0.011 0.000 1.315 128 I HN 0.725 nan 8.210 nan 0.000 0.460 129 S N -1.134 114.553 115.700 -0.021 0.000 3.003 129 S HA 0.727 5.227 4.470 0.050 0.000 0.313 129 S C -1.968 172.614 174.600 -0.031 0.000 1.230 129 S CA -0.370 57.813 58.200 -0.029 0.000 0.977 129 S CB 0.990 64.176 63.200 -0.024 0.000 1.340 129 S HN 0.035 nan 8.310 nan 0.000 0.608 130 L N 1.395 122.599 121.223 -0.032 0.000 2.545 130 L HA 0.796 5.166 4.340 0.050 0.000 0.258 130 L C -1.835 175.037 176.870 0.003 0.000 0.942 130 L CA -0.407 54.422 54.840 -0.019 0.000 0.855 130 L CB 1.773 43.801 42.059 -0.053 0.000 1.374 130 L HN 0.738 nan 8.230 nan 0.000 0.411 131 I N 2.784 123.390 120.570 0.060 0.000 2.569 131 I HA 0.804 5.004 4.170 0.050 0.000 0.296 131 I C -0.326 175.914 176.117 0.205 0.000 1.028 131 I CA 0.320 61.691 61.300 0.119 0.000 1.082 131 I CB 2.276 40.359 38.000 0.139 0.000 1.264 131 I HN 0.802 nan 8.210 nan 0.000 0.429 132 T N 1.069 115.682 114.554 0.097 0.000 2.888 132 T HA 0.479 4.859 4.350 0.050 0.000 0.288 132 T C 0.671 175.219 174.700 -0.253 0.000 1.063 132 T CA -0.546 61.483 62.100 -0.119 0.000 1.010 132 T CB 1.437 70.229 68.868 -0.128 0.000 1.214 132 T HN 0.643 nan 8.240 nan 0.000 0.533 133 E N -0.091 119.722 120.200 -0.645 0.000 2.085 133 E HA -0.155 4.225 4.350 0.050 0.000 0.194 133 E C 2.240 178.751 176.600 -0.147 0.000 0.994 133 E CA 0.946 57.075 56.400 -0.451 0.000 0.801 133 E CB -0.079 29.337 29.700 -0.473 0.000 0.743 133 E HN 0.580 nan 8.360 nan 0.000 0.453 134 R N 0.927 121.350 120.500 -0.129 0.000 2.091 134 R HA -0.180 4.190 4.340 0.050 0.000 0.238 134 R C 1.687 177.964 176.300 -0.038 0.000 1.136 134 R CA 1.866 57.927 56.100 -0.065 0.000 0.959 134 R CB 0.006 30.274 30.300 -0.053 0.000 0.856 134 R HN 0.095 nan 8.270 nan 0.000 0.437 135 D N -0.362 120.022 120.400 -0.027 0.000 2.123 135 D HA -0.152 4.518 4.640 0.050 0.000 0.196 135 D C 1.876 178.174 176.300 -0.004 0.000 0.992 135 D CA 1.411 55.408 54.000 -0.005 0.000 0.833 135 D CB -0.129 40.680 40.800 0.015 0.000 0.954 135 D HN 0.130 nan 8.370 nan 0.000 0.455 136 V N 1.041 120.964 119.914 0.015 0.000 2.323 136 V HA -0.164 3.986 4.120 0.050 0.000 0.244 136 V C 2.555 178.605 176.094 -0.073 0.000 1.041 136 V CA 0.912 63.207 62.300 -0.008 0.000 1.025 136 V CB -0.300 31.566 31.823 0.073 0.000 0.656 136 V HN 0.159 nan 8.190 nan 0.000 0.451 137 I N -0.121 120.422 120.570 -0.046 0.000 2.208 137 I HA -0.276 3.924 4.170 0.050 0.000 0.245 137 I C 2.756 178.849 176.117 -0.041 0.000 1.097 137 I CA 1.775 63.051 61.300 -0.041 0.000 1.363 137 I CB -0.426 37.566 38.000 -0.012 0.000 1.051 137 I HN 0.224 nan 8.210 nan 0.000 0.413 138 R N 1.135 121.615 120.500 -0.034 0.000 2.091 138 R HA -0.189 4.181 4.340 0.050 0.000 0.238 138 R C 2.340 178.621 176.300 -0.032 0.000 1.136 138 R CA 1.684 57.768 56.100 -0.027 0.000 0.959 138 R CB -0.232 30.056 30.300 -0.020 0.000 0.856 138 R HN 0.372 nan 8.270 nan 0.000 0.437 139 A N 0.311 123.104 122.820 -0.045 0.000 1.969 139 A HA -0.031 4.319 4.320 0.050 0.000 0.218 139 A C 1.815 179.358 177.584 -0.068 0.000 1.169 139 A CA 0.949 52.955 52.037 -0.051 0.000 0.635 139 A CB -0.059 18.907 19.000 -0.056 0.000 0.810 139 A HN 0.354 nan 8.150 nan 0.000 0.445 140 L N -0.864 120.292 121.223 -0.111 0.000 2.728 140 L HA 0.185 4.555 4.340 0.050 0.000 0.238 140 L C 1.846 178.729 176.870 0.022 0.000 1.143 140 L CA -0.215 54.544 54.840 -0.135 0.000 0.937 140 L CB 0.113 41.857 42.059 -0.525 0.000 1.225 140 L HN 0.325 nan 8.230 nan 0.000 0.507 141 L N 1.584 122.814 121.223 0.012 0.000 2.013 141 L HA -0.252 4.118 4.340 0.050 0.000 0.212 141 L C 2.139 179.032 176.870 0.039 0.000 1.073 141 L CA 2.415 57.273 54.840 0.030 0.000 0.753 141 L CB -0.377 41.681 42.059 -0.002 0.000 0.890 141 L HN 0.478 nan 8.230 nan 0.000 0.432 142 D N -1.740 118.681 120.400 0.035 0.000 2.350 142 D HA -0.182 4.488 4.640 0.050 0.000 0.216 142 D C 1.416 177.758 176.300 0.069 0.000 0.968 142 D CA 0.930 54.951 54.000 0.035 0.000 0.894 142 D CB -0.391 40.424 40.800 0.025 0.000 0.909 142 D HN 0.306 nan 8.370 nan 0.000 0.520 143 K N 0.132 120.614 120.400 0.137 0.000 2.426 143 K HA 0.189 4.539 4.320 0.050 0.000 0.193 143 K C 0.589 177.332 176.600 0.238 0.000 1.028 143 K CA -0.172 56.250 56.287 0.224 0.000 1.047 143 K CB 0.544 33.247 32.500 0.338 0.000 0.821 143 K HN 0.348 nan 8.250 nan 0.000 0.513 144 I N 2.944 123.566 120.570 0.087 0.000 2.396 144 I HA -0.034 4.166 4.170 0.050 0.000 0.289 144 I C 0.572 176.586 176.117 -0.171 0.000 1.056 144 I CA -0.607 60.520 61.300 -0.288 0.000 1.365 144 I CB 0.355 38.079 38.000 -0.460 0.000 1.407 144 I HN -0.035 nan 8.210 nan 0.000 0.509 145 D N 6.419 126.759 120.400 -0.099 0.000 2.493 145 D HA -0.088 4.582 4.640 0.050 0.000 0.240 145 D C 0.965 177.221 176.300 -0.073 0.000 1.142 145 D CA 0.491 54.486 54.000 -0.009 0.000 0.872 145 D CB 0.905 41.761 40.800 0.095 0.000 1.173 145 D HN 0.523 nan 8.370 nan 0.000 0.467 146 E N 2.461 122.638 120.200 -0.039 0.000 2.347 146 E HA -0.110 4.270 4.350 0.050 0.000 0.196 146 E C 0.681 177.260 176.600 -0.036 0.000 1.008 146 E CA 0.416 56.789 56.400 -0.045 0.000 0.852 146 E CB 0.176 29.861 29.700 -0.026 0.000 0.783 146 E HN 0.486 nan 8.360 nan 0.000 0.505 147 N N 0.716 119.407 118.700 -0.015 0.000 2.325 147 N HA -0.035 4.735 4.740 0.050 0.000 0.182 147 N C 0.431 175.947 175.510 0.009 0.000 1.088 147 N CA 0.172 53.221 53.050 -0.001 0.000 0.879 147 N CB 0.372 38.866 38.487 0.011 0.000 0.983 147 N HN 0.064 nan 8.380 nan 0.000 0.471 148 E N 1.625 121.828 120.200 0.005 0.000 2.529 148 E HA -0.004 4.376 4.350 0.050 0.000 0.259 148 E C -0.575 176.034 176.600 0.014 0.000 0.966 148 E CA 0.195 56.617 56.400 0.036 0.000 0.937 148 E CB 1.153 30.848 29.700 -0.009 0.000 0.923 148 E HN -0.173 nan 8.360 nan 0.000 0.468 149 V N 4.695 124.656 119.914 0.079 0.000 2.850 149 V HA 0.186 4.336 4.120 0.050 0.000 0.315 149 V C 1.425 177.603 176.094 0.141 0.000 1.064 149 V CA -0.282 62.060 62.300 0.070 0.000 0.979 149 V CB 1.643 33.502 31.823 0.061 0.000 1.039 149 V HN 0.665 nan 8.190 nan 0.000 0.452 150 I N -0.752 119.878 120.570 0.100 0.000 3.059 150 I HA 0.060 4.260 4.170 0.050 0.000 0.270 150 I C 1.460 177.729 176.117 0.253 0.000 1.238 150 I CA 0.873 62.267 61.300 0.157 0.000 1.478 150 I CB -0.388 37.642 38.000 0.049 0.000 1.097 150 I HN 0.555 nan 8.210 nan 0.000 0.455 151 D N 2.392 122.882 120.400 0.149 0.000 2.157 151 D HA -0.238 4.432 4.640 0.050 0.000 0.191 151 D C 1.640 177.965 176.300 0.040 0.000 1.004 151 D CA 1.861 55.908 54.000 0.078 0.000 0.854 151 D CB -0.447 40.379 40.800 0.042 0.000 0.936 151 D HN 0.436 nan 8.370 nan 0.000 0.446 152 D N -1.218 119.170 120.400 -0.019 0.000 2.348 152 D HA -0.085 4.585 4.640 0.050 0.000 0.216 152 D C 1.215 177.318 176.300 -0.329 0.000 0.970 152 D CA 0.537 54.397 54.000 -0.233 0.000 0.889 152 D CB -0.118 40.427 40.800 -0.425 0.000 0.912 152 D HN 0.434 nan 8.370 nan 0.000 0.524 153 Y N -0.200 120.108 120.300 0.014 0.000 2.458 153 Y HA 0.282 4.862 4.550 0.050 0.000 0.254 153 Y C 0.966 176.869 175.900 0.004 0.000 1.120 153 Y CA -0.424 57.686 58.100 0.018 0.000 1.282 153 Y CB 0.310 38.787 38.460 0.028 0.000 1.109 153 Y HN -0.178 nan 8.280 nan 0.000 0.526 154 I N 1.020 121.659 120.570 0.114 0.000 2.556 154 I HA -0.003 4.196 4.170 0.050 0.000 0.284 154 I C 0.302 176.431 176.117 0.019 0.000 1.114 154 I CA 0.244 61.577 61.300 0.055 0.000 1.418 154 I CB 0.698 38.718 38.000 0.034 0.000 1.394 154 I HN -0.010 nan 8.210 nan 0.000 0.552 155 T N 6.534 121.087 114.554 -0.002 0.000 2.737 155 T HA 0.092 4.472 4.350 0.050 0.000 0.296 155 T C 1.186 175.868 174.700 -0.030 0.000 0.922 155 T CA -0.446 61.641 62.100 -0.023 0.000 1.079 155 T CB 0.895 69.729 68.868 -0.057 0.000 0.892 155 T HN 0.535 nan 8.240 nan 0.000 0.514 156 R N 2.603 123.092 120.500 -0.017 0.000 2.080 156 R HA -0.006 4.364 4.340 0.050 0.000 0.222 156 R C -0.487 175.803 176.300 -0.015 0.000 1.107 156 R CA 0.921 57.012 56.100 -0.015 0.000 0.980 156 R CB -0.008 30.287 30.300 -0.008 0.000 0.879 156 R HN 0.449 nan 8.270 nan 0.000 0.439 157 D N 2.127 122.522 120.400 -0.009 0.000 2.393 157 D HA 0.153 4.823 4.640 0.050 0.000 0.232 157 D C -0.774 175.517 176.300 -0.014 0.000 1.192 157 D CA -0.069 53.932 54.000 0.000 0.000 0.882 157 D CB 1.539 42.351 40.800 0.021 0.000 1.038 157 D HN -0.104 nan 8.370 nan 0.000 0.499 158 V N 4.035 123.935 119.914 -0.024 0.000 2.407 158 V HA 0.270 4.420 4.120 0.050 0.000 0.278 158 V C 0.681 176.770 176.094 -0.010 0.000 1.037 158 V CA -0.894 61.374 62.300 -0.053 0.000 0.900 158 V CB 1.569 33.356 31.823 -0.059 0.000 0.983 158 V HN 0.314 nan 8.190 nan 0.000 0.459 159 I N 5.032 125.604 120.570 0.003 0.000 2.428 159 I HA 0.462 4.662 4.170 0.050 0.000 0.289 159 I C 0.032 176.177 176.117 0.048 0.000 1.019 159 I CA 0.082 61.434 61.300 0.087 0.000 1.351 159 I CB 1.424 39.585 38.000 0.269 0.000 1.412 159 I HN 0.324 nan 8.210 nan 0.000 0.513 160 V N 4.723 124.667 119.914 0.050 0.000 3.007 160 V HA 0.787 4.937 4.120 0.050 0.000 0.311 160 V C -0.055 176.061 176.094 0.038 0.000 1.120 160 V CA -0.623 61.694 62.300 0.027 0.000 0.980 160 V CB 2.322 34.152 31.823 0.012 0.000 1.033 160 V HN 0.929 nan 8.190 nan 0.000 0.429 161 A N 1.763 124.602 122.820 0.030 0.000 2.313 161 A HA 0.994 5.344 4.320 0.050 0.000 0.323 161 A C -0.101 177.497 177.584 0.023 0.000 1.133 161 A CA -0.082 51.977 52.037 0.036 0.000 0.847 161 A CB 1.804 20.835 19.000 0.050 0.000 1.308 161 A HN 1.062 nan 8.150 nan 0.000 0.475 162 T N -2.648 111.919 114.554 0.022 0.000 2.924 162 T HA 0.616 4.996 4.350 0.050 0.000 0.291 162 T C -2.457 172.249 174.700 0.010 0.000 1.045 162 T CA -1.765 60.342 62.100 0.012 0.000 1.015 162 T CB 1.564 70.437 68.868 0.008 0.000 1.103 162 T HN 0.207 nan 8.240 nan 0.000 0.496 163 P HA 0.067 nan 4.420 nan 0.000 0.219 163 P C 1.477 178.774 177.300 -0.006 0.000 1.146 163 P CA 1.036 64.135 63.100 -0.002 0.000 0.808 163 P CB -0.233 31.462 31.700 -0.007 0.000 0.779 164 G N -1.168 107.629 108.800 -0.006 0.000 2.939 164 G HA2 -0.034 3.956 3.960 0.050 0.000 0.210 164 G HA3 -0.034 3.956 3.960 0.050 0.000 0.210 164 G C 0.400 175.293 174.900 -0.011 0.000 1.160 164 G CA -0.125 44.968 45.100 -0.011 0.000 0.770 164 G HN 0.246 nan 8.290 nan 0.000 0.543 165 E N 0.853 121.051 120.200 -0.003 0.000 2.414 165 E HA 0.168 4.548 4.350 0.050 0.000 0.263 165 E C 0.153 176.742 176.600 -0.019 0.000 1.000 165 E CA -0.039 56.359 56.400 -0.004 0.000 0.914 165 E CB 0.791 30.500 29.700 0.015 0.000 0.948 165 E HN 0.238 nan 8.360 nan 0.000 0.444 166 R N 2.198 122.676 120.500 -0.037 0.000 2.582 166 R HA 0.057 4.427 4.340 0.050 0.000 0.271 166 R C 1.424 177.666 176.300 -0.097 0.000 1.078 166 R CA -0.308 55.751 56.100 -0.069 0.000 1.127 166 R CB 0.493 30.749 30.300 -0.073 0.000 1.038 166 R HN 0.589 nan 8.270 nan 0.000 0.500 167 L N 3.395 124.511 121.223 -0.178 0.000 2.043 167 L HA -0.273 4.097 4.340 0.050 0.000 0.212 167 L C 2.366 179.062 176.870 -0.289 0.000 1.075 167 L CA 1.800 56.434 54.840 -0.344 0.000 0.752 167 L CB -0.233 41.489 42.059 -0.562 0.000 0.891 167 L HN 0.660 nan 8.230 nan 0.000 0.432 168 K N -1.163 119.100 120.400 -0.228 0.000 2.152 168 K HA -0.226 4.124 4.320 0.050 0.000 0.206 168 K C 1.239 177.761 176.600 -0.130 0.000 1.048 168 K CA 1.925 58.090 56.287 -0.205 0.000 0.933 168 K CB -0.473 31.904 32.500 -0.206 0.000 0.721 168 K HN 0.414 nan 8.250 nan 0.000 0.447 169 D N 0.990 121.341 120.400 -0.082 0.000 2.216 169 D HA -0.034 4.636 4.640 0.050 0.000 0.208 169 D C 2.216 178.525 176.300 0.015 0.000 0.960 169 D CA 0.762 54.741 54.000 -0.035 0.000 0.861 169 D CB -0.025 40.759 40.800 -0.026 0.000 0.985 169 D HN 0.062 nan 8.370 nan 0.000 0.493 170 V N 1.979 121.923 119.914 0.050 0.000 2.407 170 V HA -0.231 3.919 4.120 0.050 0.000 0.248 170 V C 2.622 178.839 176.094 0.206 0.000 1.055 170 V CA 1.770 64.158 62.300 0.146 0.000 1.049 170 V CB -0.773 31.203 31.823 0.254 0.000 0.662 170 V HN 0.153 nan 8.190 nan 0.000 0.455 171 A N -0.160 122.781 122.820 0.203 0.000 1.908 171 A HA -0.222 4.128 4.320 0.050 0.000 0.218 171 A C 2.398 180.043 177.584 0.101 0.000 1.181 171 A CA 1.617 53.784 52.037 0.218 0.000 0.627 171 A CB -0.479 18.571 19.000 0.082 0.000 0.818 171 A HN 0.422 nan 8.150 nan 0.000 0.445 172 R N -0.725 119.797 120.500 0.037 0.000 2.083 172 R HA -0.111 4.259 4.340 0.050 0.000 0.237 172 R C 2.286 178.601 176.300 0.025 0.000 1.137 172 R CA 1.970 58.078 56.100 0.014 0.000 0.951 172 R CB -1.334 28.959 30.300 -0.011 0.000 0.851 172 R HN 0.589 nan 8.270 nan 0.000 0.434 173 T N 1.675 116.255 114.554 0.043 0.000 2.720 173 T HA -0.153 4.227 4.350 0.050 0.000 0.268 173 T C 2.020 176.746 174.700 0.043 0.000 1.037 173 T CA 1.573 63.702 62.100 0.047 0.000 1.144 173 T CB -0.122 68.789 68.868 0.072 0.000 0.864 173 T HN 0.200 nan 8.240 nan 0.000 0.444 174 M N 0.373 120.015 119.600 0.070 0.000 2.067 174 M HA -0.086 4.424 4.480 0.050 0.000 0.260 174 M C 2.504 178.802 176.300 -0.003 0.000 1.069 174 M CA 1.408 56.743 55.300 0.058 0.000 1.117 174 M CB -0.546 32.096 32.600 0.069 0.000 1.334 174 M HN 0.091 nan 8.290 nan 0.000 0.407 175 V N -0.006 119.917 119.914 0.016 0.000 2.379 175 V HA -0.195 3.955 4.120 0.050 0.000 0.245 175 V C 2.456 178.523 176.094 -0.046 0.000 1.044 175 V CA 1.478 63.778 62.300 0.001 0.000 1.036 175 V CB -0.715 31.133 31.823 0.041 0.000 0.664 175 V HN 0.388 nan 8.190 nan 0.000 0.453 176 R N 0.673 121.144 120.500 -0.049 0.000 2.096 176 R HA -0.066 4.304 4.340 0.050 0.000 0.235 176 R C 1.820 178.027 176.300 -0.156 0.000 1.127 176 R CA 1.182 57.239 56.100 -0.071 0.000 0.968 176 R CB -0.850 29.424 30.300 -0.044 0.000 0.861 176 R HN 0.565 nan 8.270 nan 0.000 0.440 177 N N -0.341 118.207 118.700 -0.253 0.000 2.373 177 N HA -0.012 4.758 4.740 0.050 0.000 0.181 177 N C 0.653 175.637 175.510 -0.877 0.000 1.082 177 N CA 0.870 53.581 53.050 -0.565 0.000 0.885 177 N CB 0.589 38.703 38.487 -0.621 0.000 0.977 177 N HN 0.328 nan 8.380 nan 0.000 0.462 178 G N 1.262 109.780 108.800 -0.471 0.000 2.221 178 G HA2 -0.254 3.736 3.960 0.050 0.000 0.265 178 G HA3 -0.254 3.736 3.960 0.050 0.000 0.265 178 G C -0.608 174.172 174.900 -0.201 0.000 1.041 178 G CA -0.080 44.840 45.100 -0.299 0.000 0.807 178 G HN 0.191 nan 8.290 nan 0.000 0.502 179 F N -0.562 119.390 119.950 0.004 0.000 2.402 179 F HA 0.571 5.127 4.527 0.049 0.000 0.355 179 F C 1.425 177.208 175.800 -0.030 0.000 1.123 179 F CA -1.831 56.163 58.000 -0.011 0.000 1.021 179 F CB 1.356 40.349 39.000 -0.011 0.000 1.160 179 F HN -0.034 nan 8.300 nan 0.000 0.451 180 R N 1.383 121.973 120.500 0.150 0.000 2.148 180 R HA 0.072 4.442 4.340 0.050 0.000 0.223 180 R C 0.092 176.378 176.300 -0.023 0.000 1.088 180 R CA 0.796 56.914 56.100 0.031 0.000 0.985 180 R CB 0.148 30.453 30.300 0.009 0.000 0.880 180 R HN 0.415 nan 8.270 nan 0.000 0.451 181 R N 1.047 121.550 120.500 0.004 0.000 2.480 181 R HA 0.378 4.748 4.340 0.050 0.000 0.306 181 R C -1.022 175.255 176.300 -0.038 0.000 0.958 181 R CA -0.489 55.582 56.100 -0.048 0.000 0.861 181 R CB 1.518 31.781 30.300 -0.062 0.000 1.171 181 R HN -0.025 nan 8.270 nan 0.000 0.445 182 L N 3.727 124.925 121.223 -0.042 0.000 2.333 182 L HA 0.463 4.833 4.340 0.050 0.000 0.280 182 L C -2.344 174.505 176.870 -0.034 0.000 1.004 182 L CA -2.492 52.335 54.840 -0.022 0.000 0.820 182 L CB 2.275 44.345 42.059 0.018 0.000 1.247 182 L HN 0.207 nan 8.230 nan 0.000 0.416 183 P HA 0.067 nan 4.420 nan 0.000 0.271 183 P C -0.731 176.560 177.300 -0.015 0.000 1.216 183 P CA -0.200 62.881 63.100 -0.032 0.000 0.776 183 P CB 0.842 32.519 31.700 -0.037 0.000 0.881 184 V N 4.335 124.242 119.914 -0.012 0.000 2.394 184 V HA 0.318 4.468 4.120 0.050 0.000 0.282 184 V C 0.289 176.379 176.094 -0.006 0.000 1.031 184 V CA -0.378 61.921 62.300 -0.003 0.000 0.881 184 V CB 1.543 33.366 31.823 0.000 0.000 0.982 184 V HN 0.237 nan 8.190 nan 0.000 0.451 185 V N 3.621 123.533 119.914 -0.002 0.000 2.656 185 V HA 0.653 4.803 4.120 0.050 0.000 0.307 185 V C -0.198 175.895 176.094 -0.002 0.000 1.051 185 V CA -0.299 61.999 62.300 -0.004 0.000 0.893 185 V CB 2.217 34.038 31.823 -0.004 0.000 0.999 185 V HN 0.852 nan 8.190 nan 0.000 0.426 186 S N 2.940 118.638 115.700 -0.004 0.000 2.672 186 S HA 0.460 4.960 4.470 0.050 0.000 0.291 186 S C -0.141 174.457 174.600 -0.003 0.000 1.145 186 S CA -0.400 57.798 58.200 -0.003 0.000 1.013 186 S CB 0.807 64.004 63.200 -0.004 0.000 1.017 186 S HN 0.846 nan 8.310 nan 0.000 0.487 187 E N 2.719 122.918 120.200 -0.002 0.000 2.297 187 E HA -0.240 4.140 4.350 0.050 0.000 0.228 187 E C 0.888 177.486 176.600 -0.003 0.000 1.213 187 E CA 0.934 57.333 56.400 -0.002 0.000 0.712 187 E CB -1.557 28.142 29.700 -0.003 0.000 1.202 187 E HN 1.502 nan 8.360 nan 0.000 0.376 188 G N -0.155 108.644 108.800 -0.003 0.000 2.220 188 G HA2 -0.380 3.610 3.960 0.050 0.000 0.269 188 G HA3 -0.380 3.610 3.960 0.050 0.000 0.269 188 G C 0.365 175.262 174.900 -0.005 0.000 0.977 188 G CA 1.031 46.129 45.100 -0.004 0.000 0.634 188 G HN 0.266 nan 8.290 nan 0.000 0.539 189 R N -0.620 119.877 120.500 -0.006 0.000 2.407 189 R HA 0.693 5.063 4.340 0.050 0.000 0.303 189 R C 0.171 176.465 176.300 -0.009 0.000 0.981 189 R CA -0.970 55.125 56.100 -0.008 0.000 0.905 189 R CB 1.102 31.398 30.300 -0.007 0.000 1.099 189 R HN 0.245 nan 8.270 nan 0.000 0.459 190 L N 4.144 125.360 121.223 -0.011 0.000 2.462 190 L HA 0.077 4.447 4.340 0.050 0.000 0.272 190 L C 0.508 177.371 176.870 -0.012 0.000 1.166 190 L CA 0.584 55.416 54.840 -0.013 0.000 0.880 190 L CB 0.928 42.977 42.059 -0.016 0.000 1.142 190 L HN 0.682 nan 8.230 nan 0.000 0.473 191 V N 1.852 121.759 119.914 -0.012 0.000 3.451 191 V HA 0.814 4.963 4.120 0.050 0.000 0.288 191 V C 0.554 176.640 176.094 -0.013 0.000 1.502 191 V CA 0.430 62.723 62.300 -0.012 0.000 1.026 191 V CB -0.343 31.474 31.823 -0.010 0.000 0.840 191 V HN 0.973 nan 8.190 nan 0.000 0.437 192 G N -0.327 108.465 108.800 -0.014 0.000 2.320 192 G HA2 0.575 4.565 3.960 0.050 0.000 0.296 192 G HA3 0.575 4.565 3.960 0.050 0.000 0.296 192 G C -2.175 172.713 174.900 -0.020 0.000 1.306 192 G CA -0.087 45.003 45.100 -0.016 0.000 0.836 192 G HN 0.332 nan 8.290 nan 0.000 0.517 193 I N -0.547 120.009 120.570 -0.024 0.000 2.802 193 I HA 0.798 4.998 4.170 0.050 0.000 0.298 193 I C -1.711 174.382 176.117 -0.040 0.000 1.176 193 I CA -1.258 60.021 61.300 -0.034 0.000 1.025 193 I CB 2.117 40.093 38.000 -0.041 0.000 1.243 193 I HN 0.622 nan 8.210 nan 0.000 0.424 194 I N 5.809 126.343 120.570 -0.058 0.000 2.582 194 I HA 0.596 4.796 4.170 0.050 0.000 0.292 194 I C -0.535 175.468 176.117 -0.190 0.000 1.066 194 I CA 0.184 61.424 61.300 -0.101 0.000 1.053 194 I CB 2.182 40.155 38.000 -0.045 0.000 1.241 194 I HN 0.685 nan 8.210 nan 0.000 0.421 195 T N 1.344 115.737 114.554 -0.269 0.000 2.907 195 T HA 0.388 4.768 4.350 0.050 0.000 0.290 195 T C 0.976 175.387 174.700 -0.481 0.000 1.066 195 T CA 0.078 62.006 62.100 -0.285 0.000 1.012 195 T CB 1.321 70.098 68.868 -0.151 0.000 1.184 195 T HN 0.643 nan 8.240 nan 0.000 0.522 196 S N 0.402 115.892 115.700 -0.349 0.000 2.419 196 S HA -0.137 4.363 4.470 0.050 0.000 0.235 196 S C 1.865 176.383 174.600 -0.135 0.000 1.019 196 S CA 1.694 59.719 58.200 -0.292 0.000 0.982 196 S CB -1.489 61.657 63.200 -0.090 0.000 0.789 196 S HN 0.802 nan 8.310 nan 0.000 0.490 197 T N 2.451 116.946 114.554 -0.099 0.000 2.746 197 T HA -0.103 4.277 4.350 0.050 0.000 0.267 197 T C 1.415 176.119 174.700 0.007 0.000 1.039 197 T CA 1.592 63.677 62.100 -0.024 0.000 1.142 197 T CB -0.641 68.209 68.868 -0.030 0.000 0.866 197 T HN 0.478 nan 8.240 nan 0.000 0.444 198 D N 0.668 121.043 120.400 -0.042 0.000 2.149 198 D HA -0.077 4.593 4.640 0.050 0.000 0.198 198 D C 1.806 178.256 176.300 0.248 0.000 0.990 198 D CA 0.947 54.977 54.000 0.051 0.000 0.839 198 D CB -0.241 40.559 40.800 -0.000 0.000 0.948 198 D HN 0.337 nan 8.370 nan 0.000 0.460 199 F N 0.986 120.950 119.950 0.024 0.000 2.186 199 F HA -0.074 4.483 4.527 0.050 0.000 0.299 199 F C 2.372 178.205 175.800 0.056 0.000 1.090 199 F CA 0.075 58.095 58.000 0.032 0.000 1.307 199 F CB -0.784 38.235 39.000 0.032 0.000 1.019 199 F HN -0.047 nan 8.300 nan 0.000 0.489 200 I N 0.247 120.962 120.570 0.241 0.000 2.252 200 I HA -0.241 3.959 4.170 0.050 0.000 0.245 200 I C 2.112 178.316 176.117 0.145 0.000 1.102 200 I CA 1.184 62.590 61.300 0.176 0.000 1.385 200 I CB -1.390 36.686 38.000 0.126 0.000 1.064 200 I HN 0.147 nan 8.210 nan 0.000 0.414 201 K N 0.507 120.980 120.400 0.122 0.000 2.097 201 K HA -0.176 4.174 4.320 0.050 0.000 0.206 201 K C 2.112 178.782 176.600 0.117 0.000 1.049 201 K CA 0.981 57.326 56.287 0.097 0.000 0.933 201 K CB -0.308 32.234 32.500 0.070 0.000 0.717 201 K HN 0.103 nan 8.250 nan 0.000 0.442 202 L N 1.527 122.834 121.223 0.139 0.000 2.042 202 L HA -0.162 4.208 4.340 0.050 0.000 0.210 202 L C 1.848 178.823 176.870 0.174 0.000 1.076 202 L CA 1.534 56.462 54.840 0.146 0.000 0.749 202 L CB -0.336 41.795 42.059 0.120 0.000 0.893 202 L HN 0.158 nan 8.230 nan 0.000 0.432 203 L N -0.762 120.555 121.223 0.158 0.000 2.046 203 L HA -0.123 4.247 4.340 0.050 0.000 0.208 203 L C 1.939 178.922 176.870 0.189 0.000 1.077 203 L CA 1.237 56.181 54.840 0.174 0.000 0.747 203 L CB -1.034 41.153 42.059 0.212 0.000 0.896 203 L HN 0.488 nan 8.230 nan 0.000 0.432 204 G N -0.582 108.307 108.800 0.148 0.000 3.379 204 G HA2 0.064 4.054 3.960 0.050 0.000 0.253 204 G HA3 0.064 4.054 3.960 0.050 0.000 0.253 204 G C 0.476 175.440 174.900 0.106 0.000 1.262 204 G CA 0.188 45.350 45.100 0.104 0.000 0.959 204 G HN 0.372 nan 8.290 nan 0.000 0.524 205 S N -1.131 114.666 115.700 0.162 0.000 2.687 205 S HA 0.321 4.821 4.470 0.050 0.000 0.283 205 S C 0.606 175.333 174.600 0.212 0.000 1.170 205 S CA -0.582 57.727 58.200 0.183 0.000 1.008 205 S CB 2.044 65.384 63.200 0.233 0.000 1.026 205 S HN -0.000 nan 8.310 nan 0.000 0.541 206 D N 0.383 120.903 120.400 0.200 0.000 2.097 206 D HA -0.104 4.566 4.640 0.050 0.000 0.195 206 D C 1.381 177.827 176.300 0.243 0.000 0.989 206 D CA 1.294 55.416 54.000 0.204 0.000 0.827 206 D CB -0.435 40.463 40.800 0.163 0.000 0.966 206 D HN 0.825 nan 8.370 nan 0.000 0.456 207 W N 1.964 123.330 121.300 0.111 0.000 2.325 207 W HA -0.261 4.404 4.660 0.007 0.000 0.299 207 W C 2.323 178.952 176.519 0.183 0.000 1.215 207 W CA 2.685 60.107 57.345 0.128 0.000 1.244 207 W CB -0.192 29.326 29.460 0.097 0.000 1.140 207 W HN -0.016 nan 8.180 nan 0.000 0.523 208 A N -0.793 122.189 122.820 0.269 0.000 1.855 208 A HA -0.131 4.219 4.320 0.050 0.000 0.213 208 A C 1.881 179.522 177.584 0.095 0.000 1.195 208 A CA 1.342 53.444 52.037 0.109 0.000 0.610 208 A CB -1.470 17.675 19.000 0.242 0.000 0.837 208 A HN 0.359 nan 8.150 nan 0.000 0.444 209 F N 2.041 122.006 119.950 0.025 0.000 2.216 209 F HA -0.206 4.348 4.527 0.044 0.000 0.300 209 F C 2.045 177.825 175.800 -0.034 0.000 1.085 209 F CA 1.519 59.532 58.000 0.022 0.000 1.326 209 F CB -0.551 38.474 39.000 0.043 0.000 1.027 209 F HN 0.497 nan 8.300 nan 0.000 0.497 210 N N -0.754 117.918 118.700 -0.046 0.000 2.036 210 N HA -0.272 4.498 4.740 0.050 0.000 0.195 210 N C 2.058 177.371 175.510 -0.329 0.000 1.037 210 N CA 2.270 55.195 53.050 -0.208 0.000 0.855 210 N CB -0.813 37.560 38.487 -0.189 0.000 1.033 210 N HN 0.386 nan 8.380 nan 0.000 0.423 211 H N -0.343 118.489 119.070 -0.396 0.000 2.353 211 H HA -0.011 4.575 4.556 0.049 0.000 0.300 211 H C 2.083 177.255 175.328 -0.261 0.000 1.090 211 H CA 1.737 57.557 56.048 -0.381 0.000 1.327 211 H CB -0.145 29.295 29.762 -0.537 0.000 1.383 211 H HN 0.388 nan 8.280 nan 0.000 0.508 212 M N 0.441 119.977 119.600 -0.108 0.000 2.149 212 M HA -0.208 4.302 4.480 0.050 0.000 0.261 212 M C 2.349 178.545 176.300 -0.173 0.000 1.064 212 M CA 1.426 56.675 55.300 -0.085 0.000 1.102 212 M CB -0.132 32.467 32.600 -0.001 0.000 1.369 212 M HN 0.177 nan 8.290 nan 0.000 0.408 213 Q N -0.357 119.249 119.800 -0.323 0.000 2.084 213 Q HA -0.130 4.240 4.340 0.050 0.000 0.202 213 Q C 2.131 178.022 176.000 -0.182 0.000 0.978 213 Q CA 2.184 57.805 55.803 -0.303 0.000 0.844 213 Q CB -0.909 27.608 28.738 -0.370 0.000 0.898 213 Q HN 0.658 nan 8.270 nan 0.000 0.426 214 T N -2.275 112.172 114.554 -0.178 0.000 3.107 214 T HA 0.241 4.621 4.350 0.050 0.000 0.249 214 T C 0.922 175.567 174.700 -0.091 0.000 1.096 214 T CA 0.185 62.204 62.100 -0.135 0.000 1.012 214 T CB -0.221 68.546 68.868 -0.168 0.000 0.977 214 T HN 0.188 nan 8.240 nan 0.000 0.527 215 G N 1.726 110.479 108.800 -0.078 0.000 2.138 215 G HA2 0.103 4.093 3.960 0.050 0.000 0.244 215 G HA3 0.103 4.093 3.960 0.050 0.000 0.244 215 G C 0.327 175.221 174.900 -0.010 0.000 1.166 215 G CA -0.091 44.992 45.100 -0.028 0.000 0.902 215 G HN 0.504 nan 8.290 nan 0.000 0.460 216 N N -0.322 118.379 118.700 0.001 0.000 2.716 216 N HA -0.228 4.542 4.740 0.050 0.000 0.250 216 N C 1.519 177.037 175.510 0.013 0.000 1.033 216 N CA 1.094 54.153 53.050 0.015 0.000 0.727 216 N CB -0.820 37.683 38.487 0.027 0.000 0.950 216 N HN 0.940 nan 8.380 nan 0.000 0.541 217 V N -2.848 117.062 119.914 -0.006 0.000 3.078 217 V HA -0.085 4.065 4.120 0.050 0.000 0.265 217 V C 2.214 178.243 176.094 -0.109 0.000 1.122 217 V CA 1.898 64.166 62.300 -0.054 0.000 1.141 217 V CB -0.382 31.436 31.823 -0.010 0.000 0.735 217 V HN 0.460 nan 8.190 nan 0.000 0.498 218 R N 0.434 120.896 120.500 -0.063 0.000 2.120 218 R HA -0.173 4.197 4.340 0.050 0.000 0.234 218 R C 2.221 178.458 176.300 -0.104 0.000 1.123 218 R CA 1.681 57.740 56.100 -0.068 0.000 0.975 218 R CB -0.134 30.150 30.300 -0.026 0.000 0.866 218 R HN 0.558 nan 8.270 nan 0.000 0.446 219 E N 0.396 120.507 120.200 -0.148 0.000 2.338 219 E HA -0.089 4.291 4.350 0.050 0.000 0.197 219 E C 1.572 178.091 176.600 -0.136 0.000 1.007 219 E CA 0.696 56.984 56.400 -0.187 0.000 0.849 219 E CB -0.028 29.465 29.700 -0.345 0.000 0.774 219 E HN 0.394 nan 8.360 nan 0.000 0.506 220 I N 0.013 120.463 120.570 -0.199 0.000 2.142 220 I HA -0.283 3.917 4.170 0.050 0.000 0.240 220 I C 2.240 178.286 176.117 -0.118 0.000 1.078 220 I CA 1.795 63.052 61.300 -0.072 0.000 1.343 220 I CB -0.618 37.271 38.000 -0.185 0.000 1.046 220 I HN 0.213 nan 8.210 nan 0.000 0.405 221 T N -2.446 112.001 114.554 -0.179 0.000 3.118 221 T HA 0.041 4.421 4.350 0.050 0.000 0.260 221 T C 1.440 176.038 174.700 -0.171 0.000 1.139 221 T CA 0.477 62.447 62.100 -0.218 0.000 1.085 221 T CB -0.324 68.403 68.868 -0.235 0.000 0.934 221 T HN 0.195 nan 8.240 nan 0.000 0.518 222 N N 1.158 119.789 118.700 -0.115 0.000 2.463 222 N HA 0.114 4.884 4.740 0.050 0.000 0.181 222 N C 0.263 175.727 175.510 -0.077 0.000 1.078 222 N CA 0.038 53.039 53.050 -0.083 0.000 0.902 222 N CB -0.010 38.447 38.487 -0.050 0.000 0.970 222 N HN 0.313 nan 8.380 nan 0.000 0.451 223 V N 2.490 122.350 119.914 -0.090 0.000 2.694 223 V HA -0.076 4.074 4.120 0.050 0.000 0.306 223 V C 0.959 176.981 176.094 -0.120 0.000 1.054 223 V CA 0.330 62.558 62.300 -0.120 0.000 1.161 223 V CB 0.291 32.003 31.823 -0.186 0.000 0.916 223 V HN 0.129 nan 8.190 nan 0.000 0.490 224 R N 4.098 124.539 120.500 -0.100 0.000 2.536 224 R HA 0.365 4.735 4.340 0.050 0.000 0.279 224 R C 0.988 177.256 176.300 -0.054 0.000 1.001 224 R CA -0.982 55.078 56.100 -0.067 0.000 1.027 224 R CB 0.688 30.958 30.300 -0.050 0.000 1.096 224 R HN 0.531 nan 8.270 nan 0.000 0.502 225 M N 1.614 121.206 119.600 -0.013 0.000 2.106 225 M HA -0.224 4.286 4.480 0.050 0.000 0.259 225 M C 1.951 178.249 176.300 -0.003 0.000 1.068 225 M CA 1.841 57.155 55.300 0.022 0.000 1.100 225 M CB -1.001 31.626 32.600 0.045 0.000 1.351 225 M HN 0.705 nan 8.290 nan 0.000 0.404 226 E N -0.187 120.001 120.200 -0.021 0.000 2.171 226 E HA -0.227 4.153 4.350 0.050 0.000 0.197 226 E C 1.393 177.963 176.600 -0.050 0.000 0.997 226 E CA 1.255 57.636 56.400 -0.030 0.000 0.810 226 E CB -0.404 29.277 29.700 -0.031 0.000 0.738 226 E HN 0.465 nan 8.360 nan 0.000 0.467 227 E N 0.768 120.922 120.200 -0.076 0.000 2.152 227 E HA -0.069 4.311 4.350 0.050 0.000 0.192 227 E C 2.251 178.784 176.600 -0.112 0.000 0.983 227 E CA 1.325 57.651 56.400 -0.122 0.000 0.818 227 E CB 0.076 29.658 29.700 -0.196 0.000 0.758 227 E HN 0.734 nan 8.360 nan 0.000 0.467 228 I N -2.801 117.729 120.570 -0.067 0.000 4.403 228 I HA 0.212 4.412 4.170 0.050 0.000 0.331 228 I C 1.157 177.278 176.117 0.007 0.000 1.327 228 I CA -0.393 60.888 61.300 -0.032 0.000 1.175 228 I CB -0.040 37.957 38.000 -0.004 0.000 1.165 228 I HN -0.165 nan 8.210 nan 0.000 0.413 229 M N 1.740 121.344 119.600 0.008 0.000 2.240 229 M HA 0.292 4.802 4.480 0.050 0.000 0.317 229 M C 0.005 176.299 176.300 -0.010 0.000 1.087 229 M CA 0.086 55.389 55.300 0.006 0.000 1.176 229 M CB 0.355 32.958 32.600 0.005 0.000 1.439 229 M HN -0.014 nan 8.290 nan 0.000 0.452 230 K N 1.575 121.966 120.400 -0.015 0.000 2.284 230 K HA 0.255 4.604 4.320 0.050 0.000 0.287 230 K C 0.338 176.927 176.600 -0.019 0.000 1.081 230 K CA 0.045 56.321 56.287 -0.019 0.000 0.910 230 K CB 0.719 33.205 32.500 -0.023 0.000 1.088 230 K HN 0.780 nan 8.250 nan 0.000 0.478 231 R N 1.910 122.399 120.500 -0.018 0.000 2.119 231 R HA 0.037 4.407 4.340 0.050 0.000 0.222 231 R C -0.335 175.954 176.300 -0.017 0.000 1.088 231 R CA 0.830 56.919 56.100 -0.017 0.000 0.984 231 R CB 0.304 30.594 30.300 -0.017 0.000 0.884 231 R HN 0.646 nan 8.270 nan 0.000 0.447 232 D N 1.370 121.759 120.400 -0.018 0.000 2.412 232 D HA 0.169 4.839 4.640 0.050 0.000 0.224 232 D C -0.766 175.523 176.300 -0.020 0.000 1.093 232 D CA -0.013 53.977 54.000 -0.017 0.000 0.850 232 D CB 2.065 42.855 40.800 -0.016 0.000 1.046 232 D HN -0.170 nan 8.370 nan 0.000 0.507 233 V N 3.255 123.157 119.914 -0.020 0.000 2.483 233 V HA 0.359 4.509 4.120 0.050 0.000 0.295 233 V C 0.682 176.763 176.094 -0.023 0.000 1.035 233 V CA -0.899 61.387 62.300 -0.023 0.000 0.896 233 V CB 1.935 33.743 31.823 -0.025 0.000 0.986 233 V HN 0.366 nan 8.190 nan 0.000 0.447 234 I N 4.601 125.156 120.570 -0.025 0.000 2.379 234 I HA 0.324 4.523 4.170 0.050 0.000 0.290 234 I C 0.756 176.857 176.117 -0.026 0.000 1.063 234 I CA 0.415 61.700 61.300 -0.025 0.000 1.351 234 I CB 0.989 38.974 38.000 -0.025 0.000 1.410 234 I HN 0.862 nan 8.210 nan 0.000 0.505 235 T N 3.027 117.566 114.554 -0.024 0.000 2.942 235 T HA 0.873 5.253 4.350 0.050 0.000 0.289 235 T C -0.306 174.380 174.700 -0.023 0.000 1.044 235 T CA -0.848 61.238 62.100 -0.024 0.000 1.023 235 T CB 2.117 70.972 68.868 -0.021 0.000 1.123 235 T HN 0.573 nan 8.240 nan 0.000 0.512 236 A N 1.150 123.957 122.820 -0.022 0.000 2.309 236 A HA 0.930 5.280 4.320 0.050 0.000 0.317 236 A C -0.477 177.099 177.584 -0.014 0.000 1.134 236 A CA -1.125 50.901 52.037 -0.019 0.000 0.866 236 A CB 1.149 20.137 19.000 -0.019 0.000 1.329 236 A HN 1.166 nan 8.150 nan 0.000 0.477 237 K N 0.233 120.627 120.400 -0.011 0.000 2.508 237 K HA 0.538 4.888 4.320 0.050 0.000 0.260 237 K C -1.050 175.550 176.600 -0.001 0.000 0.949 237 K CA -0.715 55.568 56.287 -0.007 0.000 0.834 237 K CB 1.563 34.059 32.500 -0.008 0.000 1.365 237 K HN 0.581 nan 8.250 nan 0.000 0.437 238 E N 0.219 120.420 120.200 0.002 0.000 2.502 238 E HA 0.067 4.447 4.350 0.050 0.000 0.261 238 E C 0.677 177.281 176.600 0.007 0.000 0.974 238 E CA 1.722 58.127 56.400 0.008 0.000 0.936 238 E CB 0.342 30.046 29.700 0.006 0.000 0.926 238 E HN 0.907 nan 8.360 nan 0.000 0.459 239 G N 3.300 112.107 108.800 0.012 0.000 2.254 239 G HA2 -0.213 3.777 3.960 0.050 0.000 0.225 239 G HA3 -0.213 3.777 3.960 0.050 0.000 0.225 239 G C -0.081 174.821 174.900 0.004 0.000 1.003 239 G CA -0.089 45.016 45.100 0.009 0.000 0.622 239 G HN 0.575 nan 8.290 nan 0.000 0.507 240 D N 1.822 122.222 120.400 -0.000 0.000 2.423 240 D HA 0.410 5.080 4.640 0.050 0.000 0.238 240 D C 0.774 177.064 176.300 -0.016 0.000 1.142 240 D CA 0.244 54.237 54.000 -0.011 0.000 0.884 240 D CB 0.626 41.417 40.800 -0.016 0.000 1.199 240 D HN 0.086 nan 8.370 nan 0.000 0.438 241 K N 1.647 122.029 120.400 -0.030 0.000 2.298 241 K HA 0.054 4.404 4.320 0.050 0.000 0.280 241 K C 0.997 177.547 176.600 -0.083 0.000 1.032 241 K CA -0.515 55.743 56.287 -0.049 0.000 0.958 241 K CB 1.039 33.509 32.500 -0.050 0.000 0.978 241 K HN 0.276 nan 8.250 nan 0.000 0.472 242 L N 3.855 125.001 121.223 -0.129 0.000 2.046 242 L HA -0.181 4.189 4.340 0.050 0.000 0.208 242 L C 2.156 178.903 176.870 -0.205 0.000 1.077 242 L CA 1.977 56.687 54.840 -0.217 0.000 0.747 242 L CB -0.330 41.497 42.059 -0.387 0.000 0.896 242 L HN 0.715 nan 8.230 nan 0.000 0.432 243 K N -0.339 119.945 120.400 -0.192 0.000 2.097 243 K HA -0.254 4.096 4.320 0.050 0.000 0.206 243 K C 2.302 178.845 176.600 -0.095 0.000 1.049 243 K CA 1.697 57.895 56.287 -0.148 0.000 0.933 243 K CB -0.175 32.247 32.500 -0.130 0.000 0.717 243 K HN 0.389 nan 8.250 nan 0.000 0.442 244 K N 0.550 120.902 120.400 -0.079 0.000 2.026 244 K HA -0.156 4.194 4.320 0.050 0.000 0.208 244 K C 1.943 178.509 176.600 -0.056 0.000 1.048 244 K CA 1.451 57.704 56.287 -0.057 0.000 0.929 244 K CB -0.072 32.401 32.500 -0.046 0.000 0.713 244 K HN 0.058 nan 8.250 nan 0.000 0.439 245 I N 1.902 122.433 120.570 -0.066 0.000 2.142 245 I HA -0.219 3.981 4.170 0.050 0.000 0.240 245 I C 2.686 178.765 176.117 -0.063 0.000 1.078 245 I CA 1.588 62.851 61.300 -0.061 0.000 1.343 245 I CB -1.741 36.220 38.000 -0.065 0.000 1.046 245 I HN 0.311 nan 8.210 nan 0.000 0.405 246 A N 0.254 123.026 122.820 -0.080 0.000 1.917 246 A HA -0.281 4.069 4.320 0.050 0.000 0.219 246 A C 2.393 179.949 177.584 -0.047 0.000 1.182 246 A CA 2.150 54.148 52.037 -0.065 0.000 0.633 246 A CB -0.791 18.164 19.000 -0.076 0.000 0.819 246 A HN 0.560 nan 8.150 nan 0.000 0.448 247 E N -0.395 119.776 120.200 -0.047 0.000 2.072 247 E HA -0.159 4.221 4.350 0.050 0.000 0.191 247 E C 1.875 178.456 176.600 -0.032 0.000 0.985 247 E CA 1.146 57.524 56.400 -0.036 0.000 0.801 247 E CB -0.227 29.452 29.700 -0.035 0.000 0.750 247 E HN 0.658 nan 8.360 nan 0.000 0.452 248 I N 0.598 121.147 120.570 -0.034 0.000 2.163 248 I HA -0.348 3.852 4.170 0.050 0.000 0.243 248 I C 2.581 178.680 176.117 -0.030 0.000 1.085 248 I CA 1.301 62.583 61.300 -0.030 0.000 1.347 248 I CB -0.181 37.800 38.000 -0.031 0.000 1.044 248 I HN 0.255 nan 8.210 nan 0.000 0.408 249 M N -0.616 118.964 119.600 -0.033 0.000 2.065 249 M HA -0.210 4.300 4.480 0.050 0.000 0.259 249 M C 2.368 178.651 176.300 -0.028 0.000 1.069 249 M CA 1.631 56.911 55.300 -0.033 0.000 1.110 249 M CB -0.473 32.105 32.600 -0.037 0.000 1.328 249 M HN 0.073 nan 8.290 nan 0.000 0.405 250 V N 0.239 120.136 119.914 -0.027 0.000 2.548 250 V HA -0.172 3.978 4.120 0.050 0.000 0.249 250 V C 2.431 178.515 176.094 -0.018 0.000 1.055 250 V CA 2.134 64.420 62.300 -0.023 0.000 1.065 250 V CB -0.725 31.084 31.823 -0.023 0.000 0.681 250 V HN 0.666 nan 8.190 nan 0.000 0.462 251 T N -3.517 111.026 114.554 -0.019 0.000 3.100 251 T HA 0.045 4.425 4.350 0.050 0.000 0.253 251 T C 1.170 175.861 174.700 -0.015 0.000 1.118 251 T CA 0.545 62.636 62.100 -0.015 0.000 1.058 251 T CB -0.166 68.692 68.868 -0.016 0.000 0.953 251 T HN 0.423 nan 8.240 nan 0.000 0.515 252 N N 0.909 119.598 118.700 -0.018 0.000 2.159 252 N HA 0.075 4.844 4.740 0.050 0.000 0.217 252 N C -0.721 174.777 175.510 -0.019 0.000 1.223 252 N CA 0.064 53.103 53.050 -0.019 0.000 0.896 252 N CB 0.601 39.075 38.487 -0.021 0.000 1.064 252 N HN 0.244 nan 8.380 nan 0.000 0.518 253 D N 1.304 121.694 120.400 -0.016 0.000 2.686 253 D HA -0.183 4.487 4.640 0.050 0.000 0.235 253 D C -0.307 175.980 176.300 -0.021 0.000 1.160 253 D CA 0.906 54.898 54.000 -0.014 0.000 0.645 253 D CB -1.128 39.668 40.800 -0.007 0.000 1.039 253 D HN 0.424 nan 8.370 nan 0.000 0.423 254 I N -0.664 119.890 120.570 -0.026 0.000 2.530 254 I HA 0.429 4.629 4.170 0.050 0.000 0.297 254 I C 1.636 177.732 176.117 -0.036 0.000 1.011 254 I CA -0.401 60.880 61.300 -0.031 0.000 1.107 254 I CB 2.105 40.086 38.000 -0.031 0.000 1.285 254 I HN 0.036 nan 8.210 nan 0.000 0.436 255 G N 3.825 112.602 108.800 -0.039 0.000 2.939 255 G HA2 0.567 4.557 3.960 0.050 0.000 0.216 255 G HA3 0.567 4.557 3.960 0.050 0.000 0.216 255 G C 0.141 175.015 174.900 -0.044 0.000 1.125 255 G CA 0.278 45.352 45.100 -0.043 0.000 0.766 255 G HN 0.659 nan 8.290 nan 0.000 0.541 256 A N 0.107 122.899 122.820 -0.046 0.000 2.459 256 A HA 0.718 5.068 4.320 0.050 0.000 0.296 256 A C -1.898 175.656 177.584 -0.049 0.000 1.039 256 A CA -0.414 51.591 52.037 -0.052 0.000 0.698 256 A CB 1.555 20.515 19.000 -0.065 0.000 1.261 256 A HN 0.101 nan 8.150 nan 0.000 0.405 257 L N 3.061 124.256 121.223 -0.047 0.000 2.333 257 L HA 0.553 4.923 4.340 0.050 0.000 0.280 257 L C -2.478 174.365 176.870 -0.045 0.000 1.004 257 L CA -1.560 53.255 54.840 -0.042 0.000 0.820 257 L CB 1.644 43.682 42.059 -0.035 0.000 1.247 257 L HN 0.370 nan 8.230 nan 0.000 0.416 258 P HA 0.104 nan 4.420 nan 0.000 0.268 258 P C -0.808 176.473 177.300 -0.032 0.000 1.204 258 P CA -0.189 62.885 63.100 -0.043 0.000 0.768 258 P CB 0.631 32.308 31.700 -0.039 0.000 0.842 259 V N 4.731 124.628 119.914 -0.029 0.000 2.383 259 V HA 0.374 4.523 4.120 0.050 0.000 0.275 259 V C 0.634 176.717 176.094 -0.018 0.000 1.036 259 V CA -0.357 61.931 62.300 -0.020 0.000 0.889 259 V CB 1.099 32.913 31.823 -0.014 0.000 0.985 259 V HN 0.407 nan 8.190 nan 0.000 0.459 260 V N 0.980 120.885 119.914 -0.015 0.000 3.074 260 V HA 0.730 4.880 4.120 0.050 0.000 0.314 260 V C -0.391 175.697 176.094 -0.010 0.000 1.117 260 V CA -0.909 61.383 62.300 -0.014 0.000 1.014 260 V CB 2.109 33.924 31.823 -0.015 0.000 1.057 260 V HN 0.595 nan 8.190 nan 0.000 0.438 261 D N 0.593 120.987 120.400 -0.009 0.000 2.384 261 D HA 0.218 4.888 4.640 0.050 0.000 0.244 261 D C 0.956 177.251 176.300 -0.008 0.000 1.251 261 D CA 0.204 54.199 54.000 -0.008 0.000 0.961 261 D CB 1.116 41.911 40.800 -0.007 0.000 1.116 261 D HN 0.941 nan 8.370 nan 0.000 0.484 262 E N -0.319 119.877 120.200 -0.007 0.000 2.268 262 E HA -0.106 4.274 4.350 0.050 0.000 0.195 262 E C 0.641 177.237 176.600 -0.007 0.000 0.995 262 E CA 0.952 57.347 56.400 -0.007 0.000 0.836 262 E CB 0.065 29.762 29.700 -0.006 0.000 0.763 262 E HN 0.276 nan 8.360 nan 0.000 0.491 263 N N -0.541 118.155 118.700 -0.007 0.000 2.336 263 N HA 0.183 4.953 4.740 0.050 0.000 0.189 263 N C -0.282 175.224 175.510 -0.008 0.000 1.113 263 N CA 0.201 53.247 53.050 -0.007 0.000 0.858 263 N CB 0.378 38.861 38.487 -0.006 0.000 0.970 263 N HN 0.080 nan 8.380 nan 0.000 0.471 264 L N -1.400 119.818 121.223 -0.009 0.000 4.560 264 L HA -0.279 4.091 4.340 0.050 0.000 0.415 264 L C -0.077 176.787 176.870 -0.010 0.000 1.123 264 L CA 0.269 55.103 54.840 -0.010 0.000 0.991 264 L CB -1.399 40.654 42.059 -0.010 0.000 2.127 264 L HN 0.205 nan 8.230 nan 0.000 0.765 265 R N 1.046 121.541 120.500 -0.009 0.000 2.543 265 R HA 0.401 4.771 4.340 0.050 0.000 0.277 265 R C 0.449 176.742 176.300 -0.010 0.000 1.074 265 R CA -0.425 55.669 56.100 -0.009 0.000 1.076 265 R CB 0.677 30.973 30.300 -0.007 0.000 0.993 265 R HN 0.047 nan 8.270 nan 0.000 0.459 266 I N 4.051 124.614 120.570 -0.012 0.000 2.396 266 I HA 0.040 4.240 4.170 0.050 0.000 0.289 266 I C 0.810 176.919 176.117 -0.014 0.000 1.056 266 I CA 0.165 61.456 61.300 -0.015 0.000 1.365 266 I CB 1.082 39.072 38.000 -0.018 0.000 1.407 266 I HN 0.552 nan 8.210 nan 0.000 0.509 267 K N 4.176 124.568 120.400 -0.014 0.000 2.354 267 K HA 0.391 4.741 4.320 0.050 0.000 0.194 267 K C 0.805 177.395 176.600 -0.015 0.000 1.038 267 K CA 0.091 56.371 56.287 -0.012 0.000 1.052 267 K CB 1.124 33.619 32.500 -0.008 0.000 0.861 267 K HN 0.895 nan 8.250 nan 0.000 0.535 268 G N 0.617 109.403 108.800 -0.023 0.000 2.351 268 G HA2 0.283 4.273 3.960 0.050 0.000 0.279 268 G HA3 0.283 4.273 3.960 0.050 0.000 0.279 268 G C -1.907 172.967 174.900 -0.045 0.000 1.297 268 G CA -0.719 44.362 45.100 -0.031 0.000 0.886 268 G HN 0.036 nan 8.290 nan 0.000 0.493 269 I N -0.380 120.157 120.570 -0.056 0.000 2.827 269 I HA 0.812 5.011 4.170 0.050 0.000 0.298 269 I C -1.645 174.441 176.117 -0.052 0.000 1.235 269 I CA -1.261 59.997 61.300 -0.070 0.000 1.021 269 I CB 2.159 40.086 38.000 -0.121 0.000 1.259 269 I HN 0.791 nan 8.210 nan 0.000 0.427 270 I N 5.856 126.401 120.570 -0.041 0.000 2.582 270 I HA 0.602 4.802 4.170 0.050 0.000 0.292 270 I C -0.705 175.393 176.117 -0.032 0.000 1.066 270 I CA 0.082 61.371 61.300 -0.018 0.000 1.053 270 I CB 2.100 40.102 38.000 0.005 0.000 1.241 270 I HN 0.763 nan 8.210 nan 0.000 0.421 271 T N 0.951 115.493 114.554 -0.021 0.000 2.888 271 T HA 0.438 4.817 4.350 0.050 0.000 0.288 271 T C 0.683 175.375 174.700 -0.013 0.000 1.063 271 T CA -0.577 61.507 62.100 -0.028 0.000 1.010 271 T CB 1.623 70.471 68.868 -0.035 0.000 1.214 271 T HN 0.667 nan 8.240 nan 0.000 0.533 272 E N 0.062 120.247 120.200 -0.025 0.000 2.118 272 E HA -0.176 4.204 4.350 0.050 0.000 0.195 272 E C 1.953 178.556 176.600 0.005 0.000 0.992 272 E CA 1.122 57.508 56.400 -0.024 0.000 0.804 272 E CB -0.063 29.603 29.700 -0.057 0.000 0.741 272 E HN 0.618 nan 8.360 nan 0.000 0.458 273 K N 0.735 121.142 120.400 0.012 0.000 2.057 273 K HA -0.184 4.166 4.320 0.050 0.000 0.207 273 K C 1.529 178.193 176.600 0.107 0.000 1.049 273 K CA 1.530 57.853 56.287 0.060 0.000 0.931 273 K CB 0.131 32.669 32.500 0.063 0.000 0.714 273 K HN 0.035 nan 8.250 nan 0.000 0.440 274 D N 0.301 120.758 120.400 0.094 0.000 2.117 274 D HA -0.143 4.527 4.640 0.050 0.000 0.197 274 D C 1.971 178.369 176.300 0.163 0.000 0.987 274 D CA 0.983 55.073 54.000 0.150 0.000 0.829 274 D CB -0.199 40.676 40.800 0.125 0.000 0.961 274 D HN 0.029 nan 8.370 nan 0.000 0.460 275 V N 1.418 121.363 119.914 0.052 0.000 2.332 275 V HA -0.223 3.927 4.120 0.050 0.000 0.248 275 V C 2.597 178.762 176.094 0.118 0.000 1.055 275 V CA 1.157 63.439 62.300 -0.030 0.000 1.038 275 V CB -0.467 31.338 31.823 -0.029 0.000 0.651 275 V HN 0.221 nan 8.190 nan 0.000 0.450 276 L N -0.566 120.776 121.223 0.198 0.000 2.456 276 L HA -0.144 4.226 4.340 0.050 0.000 0.224 276 L C 2.344 179.426 176.870 0.354 0.000 1.148 276 L CA 1.144 56.178 54.840 0.323 0.000 0.825 276 L CB -0.525 41.685 42.059 0.251 0.000 0.937 276 L HN 0.347 nan 8.230 nan 0.000 0.450 277 K N -0.990 119.598 120.400 0.313 0.000 2.362 277 K HA -0.200 4.150 4.320 0.050 0.000 0.200 277 K C 1.850 178.675 176.600 0.375 0.000 1.046 277 K CA 0.858 57.339 56.287 0.323 0.000 0.952 277 K CB -0.139 32.557 32.500 0.327 0.000 0.753 277 K HN 0.188 nan 8.250 nan 0.000 0.466 278 Y N 0.299 120.732 120.300 0.221 0.000 2.207 278 Y HA -0.215 4.365 4.550 0.050 0.000 0.287 278 Y C 1.048 176.805 175.900 -0.238 0.000 1.156 278 Y CA 1.565 59.633 58.100 -0.054 0.000 1.182 278 Y CB 0.013 38.187 38.460 -0.478 0.000 0.979 278 Y HN -0.057 nan 8.280 nan 0.000 0.521 279 F N -0.166 119.879 119.950 0.159 0.000 2.660 279 F HA 0.402 4.959 4.527 0.050 0.000 0.302 279 F C 1.271 177.093 175.800 0.036 0.000 1.103 279 F CA -0.087 57.952 58.000 0.065 0.000 1.340 279 F CB -0.691 38.383 39.000 0.124 0.000 1.048 279 F HN 0.030 nan 8.300 nan 0.000 0.551 280 A N 0.000 122.915 122.820 0.159 0.000 2.254 280 A HA 0.000 4.350 4.320 0.050 0.000 0.244 280 A CA 0.000 52.099 52.037 0.103 0.000 0.836 280 A CB 0.000 19.058 19.000 0.096 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486