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 1fko_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPIETVPVKL KPGMDGPKVK QWPLTEEKIK ALVEICTEME KEGKISKIGP DATA SEQUENCE ENPYNTPVFA IKKKDSTKWR KLVDFRELNK RTQDFXXXXL GIPHPAGLKK DATA SEQUENCE NKSVTVLDVG DAYFSVPLDE DFRKYTAFTI PSINNETPGI RYQYNVLPQG DATA SEQUENCE WKGSPAIFQS SMTKILEPFR KQNPDIVIYQ YMDDLYVGSD LEIGQHRTKI DATA SEQUENCE EELRQHLLRW GXXXXXXXXX XXXXXXXXXX ELHPDKWTVQ PIVLPEKDSW DATA SEQUENCE TVNDIQKLVG KLNWASQIYP GIKVRQLCKL LRGTKALTEV IPLTEEAELE DATA SEQUENCE LAENREILKE PVHGVYYDPS KDLIAEIQKQ GQGQWTYQIY QEPFKNLKTG DATA SEQUENCE KYARMRGAHT NDVKQLTEAV QKITTESIVI WGKTPKFKLP IQKETWETWW DATA SEQUENCE TEYWQATWIP EWEFVNTPPL VKLWYQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.639 174.600 0.064 0.000 1.055 3 S CA 0.000 58.231 58.200 0.052 0.000 1.107 3 S CB 0.000 63.234 63.200 0.057 0.000 0.593 4 P HA 0.708 nan 4.420 nan 0.000 0.276 4 P C -0.433 176.904 177.300 0.061 0.000 1.252 4 P CA -0.737 62.401 63.100 0.064 0.000 0.802 4 P CB 0.493 32.225 31.700 0.054 0.000 1.035 5 I N -0.773 119.835 120.570 0.064 0.000 3.264 5 I HA 0.220 4.392 4.170 0.004 0.000 0.315 5 I C 0.136 176.283 176.117 0.050 0.000 1.154 5 I CA -1.006 60.327 61.300 0.055 0.000 0.962 5 I CB 1.327 39.362 38.000 0.058 0.000 1.265 5 I HN 0.324 nan 8.210 nan 0.000 0.463 6 E N 2.840 123.063 120.200 0.040 0.000 2.406 6 E HA 0.089 4.441 4.350 0.004 0.000 0.258 6 E C -0.299 176.327 176.600 0.043 0.000 1.043 6 E CA 0.090 56.512 56.400 0.037 0.000 0.929 6 E CB 0.518 30.235 29.700 0.028 0.000 0.969 6 E HN 0.594 nan 8.360 nan 0.000 0.462 7 T N -0.211 114.374 114.554 0.051 0.000 2.856 7 T HA 0.295 4.648 4.350 0.004 0.000 0.292 7 T C 0.497 175.227 174.700 0.051 0.000 0.980 7 T CA -0.979 61.157 62.100 0.060 0.000 1.091 7 T CB 1.427 70.340 68.868 0.075 0.000 0.936 7 T HN 0.196 nan 8.240 nan 0.000 0.503 8 V N 3.410 123.353 119.914 0.047 0.000 2.614 8 V HA 0.517 4.639 4.120 0.004 0.000 0.291 8 V C -2.334 173.788 176.094 0.047 0.000 1.049 8 V CA -1.947 60.375 62.300 0.037 0.000 1.038 8 V CB 0.375 32.208 31.823 0.016 0.000 0.980 8 V HN 0.912 nan 8.190 nan 0.000 0.481 9 P HA 0.374 nan 4.420 nan 0.000 0.281 9 P C -0.933 176.392 177.300 0.040 0.000 1.252 9 P CA -0.113 63.019 63.100 0.052 0.000 0.778 9 P CB 1.462 33.194 31.700 0.055 0.000 0.895 10 V N 3.543 123.458 119.914 0.002 0.000 2.864 10 V HA 0.581 4.703 4.120 0.004 0.000 0.314 10 V C 0.221 176.300 176.094 -0.026 0.000 1.073 10 V CA -0.687 61.567 62.300 -0.076 0.000 0.956 10 V CB 2.225 33.849 31.823 -0.332 0.000 1.023 10 V HN 0.497 nan 8.190 nan 0.000 0.435 11 K N 2.004 122.408 120.400 0.007 0.000 2.509 11 K HA 0.686 5.009 4.320 0.004 0.000 0.266 11 K C -1.451 175.206 176.600 0.095 0.000 0.987 11 K CA -0.887 55.471 56.287 0.119 0.000 0.868 11 K CB 2.685 35.238 32.500 0.089 0.000 1.421 11 K HN 0.448 nan 8.250 nan 0.000 0.444 12 L N 1.866 123.155 121.223 0.110 0.000 2.439 12 L HA 0.294 4.636 4.340 0.004 0.000 0.261 12 L C 0.429 177.286 176.870 -0.021 0.000 1.153 12 L CA -0.542 54.306 54.840 0.013 0.000 0.808 12 L CB 0.403 42.383 42.059 -0.132 0.000 1.126 12 L HN 0.395 nan 8.230 nan 0.000 0.460 13 K N 2.314 122.686 120.400 -0.046 0.000 2.518 13 K HA 0.058 4.380 4.320 0.004 0.000 0.276 13 K C -2.143 174.436 176.600 -0.036 0.000 0.974 13 K CA -1.234 55.021 56.287 -0.053 0.000 0.986 13 K CB -0.161 32.304 32.500 -0.059 0.000 0.901 13 K HN 0.352 nan 8.250 nan 0.000 0.497 14 P HA -0.203 nan 4.420 nan 0.000 0.263 14 P C 0.747 178.040 177.300 -0.012 0.000 1.168 14 P CA 1.107 64.199 63.100 -0.013 0.000 0.759 14 P CB 0.407 32.099 31.700 -0.013 0.000 0.782 15 G N 2.054 110.853 108.800 -0.001 0.000 2.328 15 G HA2 -0.283 3.679 3.960 0.004 0.000 0.256 15 G HA3 -0.283 3.679 3.960 0.004 0.000 0.256 15 G C 0.486 175.382 174.900 -0.006 0.000 1.014 15 G CA 0.291 45.392 45.100 0.002 0.000 0.620 15 G HN 0.482 nan 8.290 nan 0.000 0.530 16 M N 0.793 120.377 119.600 -0.027 0.000 2.240 16 M HA 0.467 4.949 4.480 0.004 0.000 0.317 16 M C 0.315 176.568 176.300 -0.078 0.000 1.087 16 M CA 0.311 55.579 55.300 -0.053 0.000 1.176 16 M CB 0.559 33.112 32.600 -0.078 0.000 1.439 16 M HN 0.344 nan 8.290 nan 0.000 0.452 17 D N -0.308 120.031 120.400 -0.101 0.000 2.533 17 D HA 0.587 5.229 4.640 0.004 0.000 0.247 17 D C -0.343 175.749 176.300 -0.347 0.000 1.056 17 D CA -0.257 53.664 54.000 -0.132 0.000 1.054 17 D CB 1.436 42.263 40.800 0.044 0.000 1.400 17 D HN 0.670 nan 8.370 nan 0.000 0.533 18 G N 0.704 109.114 108.800 -0.651 0.000 2.491 18 G HA2 0.342 4.304 3.960 0.004 0.000 0.238 18 G HA3 0.342 4.304 3.960 0.004 0.000 0.238 18 G C -2.176 172.484 174.900 -0.400 0.000 1.277 18 G CA -0.740 43.726 45.100 -1.058 0.000 0.851 18 G HN 0.411 nan 8.290 nan 0.000 0.573 19 P HA 0.214 nan 4.420 nan 0.000 0.271 19 P C -0.891 176.506 177.300 0.160 0.000 1.218 19 P CA -0.058 63.048 63.100 0.011 0.000 0.780 19 P CB 1.053 32.777 31.700 0.040 0.000 0.901 20 K N 1.782 122.281 120.400 0.164 0.000 2.827 20 K HA 0.360 4.683 4.320 0.004 0.000 0.186 20 K C -0.952 175.718 176.600 0.116 0.000 1.093 20 K CA -0.574 55.821 56.287 0.180 0.000 0.993 20 K CB 1.228 33.838 32.500 0.184 0.000 1.199 20 K HN 0.179 nan 8.250 nan 0.000 0.598 21 V N 2.048 122.025 119.914 0.105 0.000 2.394 21 V HA 0.231 4.353 4.120 0.004 0.000 0.282 21 V C 0.319 176.451 176.094 0.064 0.000 1.031 21 V CA -0.897 61.458 62.300 0.092 0.000 0.881 21 V CB 1.406 33.288 31.823 0.098 0.000 0.982 21 V HN 0.488 nan 8.190 nan 0.000 0.451 22 K N 3.287 123.733 120.400 0.076 0.000 2.401 22 K HA 0.138 4.461 4.320 0.004 0.000 0.278 22 K C 0.074 176.682 176.600 0.013 0.000 1.018 22 K CA -0.326 55.994 56.287 0.055 0.000 0.981 22 K CB 0.664 33.213 32.500 0.082 0.000 0.933 22 K HN 0.712 nan 8.250 nan 0.000 0.477 23 Q N 4.162 123.926 119.800 -0.061 0.000 2.352 23 Q HA 0.101 4.443 4.340 0.004 0.000 0.260 23 Q C -1.146 174.803 176.000 -0.085 0.000 0.976 23 Q CA -0.082 55.589 55.803 -0.220 0.000 0.881 23 Q CB 0.550 29.197 28.738 -0.152 0.000 1.235 23 Q HN 0.404 nan 8.270 nan 0.000 0.419 24 W N 4.215 125.508 121.300 -0.012 0.000 2.313 24 W HA 0.401 5.064 4.660 0.004 0.000 0.328 24 W C -2.065 174.420 176.519 -0.056 0.000 1.197 24 W CA -2.607 54.711 57.345 -0.044 0.000 1.235 24 W CB -0.660 28.749 29.460 -0.084 0.000 1.158 24 W HN 0.569 nan 8.180 nan 0.000 0.578 25 P HA 0.178 nan 4.420 nan 0.000 0.266 25 P C -0.611 176.732 177.300 0.071 0.000 1.195 25 P CA 0.395 63.536 63.100 0.068 0.000 0.768 25 P CB 1.266 32.983 31.700 0.028 0.000 0.838 26 L N 1.660 122.900 121.223 0.029 0.000 2.323 26 L HA 0.455 4.797 4.340 0.004 0.000 0.265 26 L C 1.171 178.035 176.870 -0.011 0.000 1.012 26 L CA -0.781 54.071 54.840 0.019 0.000 0.820 26 L CB 2.067 44.131 42.059 0.008 0.000 1.334 26 L HN 0.393 nan 8.230 nan 0.000 0.427 27 T N -3.449 111.095 114.554 -0.018 0.000 2.828 27 T HA 0.111 4.463 4.350 0.004 0.000 0.290 27 T C 0.808 175.480 174.700 -0.047 0.000 1.019 27 T CA -0.393 61.694 62.100 -0.021 0.000 1.031 27 T CB 1.390 70.258 68.868 -0.001 0.000 1.001 27 T HN 0.765 nan 8.240 nan 0.000 0.531 28 E N 0.514 120.691 120.200 -0.038 0.000 2.012 28 E HA -0.284 4.068 4.350 0.004 0.000 0.197 28 E C 1.999 178.536 176.600 -0.104 0.000 1.007 28 E CA 1.734 58.101 56.400 -0.054 0.000 0.816 28 E CB -0.265 29.418 29.700 -0.028 0.000 0.762 28 E HN 0.935 nan 8.360 nan 0.000 0.451 29 E N 0.469 120.618 120.200 -0.085 0.000 2.164 29 E HA -0.324 4.028 4.350 0.004 0.000 0.206 29 E C 1.920 178.255 176.600 -0.442 0.000 1.032 29 E CA 2.168 58.477 56.400 -0.152 0.000 0.832 29 E CB -0.032 29.682 29.700 0.024 0.000 0.742 29 E HN 0.195 nan 8.360 nan 0.000 0.460 30 K N -0.193 120.006 120.400 -0.335 0.000 2.076 30 K HA -0.064 4.258 4.320 0.004 0.000 0.204 30 K C 2.275 178.658 176.600 -0.361 0.000 1.051 30 K CA 1.101 57.119 56.287 -0.448 0.000 0.949 30 K CB -0.041 32.345 32.500 -0.189 0.000 0.726 30 K HN 0.203 nan 8.250 nan 0.000 0.443 31 I N 2.253 122.697 120.570 -0.209 0.000 2.118 31 I HA -0.311 3.862 4.170 0.004 0.000 0.241 31 I C 2.058 178.079 176.117 -0.160 0.000 1.070 31 I CA 1.666 62.882 61.300 -0.140 0.000 1.327 31 I CB -1.039 36.908 38.000 -0.087 0.000 1.034 31 I HN 0.197 nan 8.210 nan 0.000 0.405 32 K N 0.982 121.270 120.400 -0.186 0.000 1.987 32 K HA -0.204 4.119 4.320 0.004 0.000 0.216 32 K C 2.252 178.730 176.600 -0.204 0.000 1.051 32 K CA 1.901 58.092 56.287 -0.160 0.000 0.942 32 K CB -0.448 31.965 32.500 -0.146 0.000 0.722 32 K HN 0.326 nan 8.250 nan 0.000 0.444 33 A N 1.818 124.411 122.820 -0.379 0.000 1.915 33 A HA -0.238 4.085 4.320 0.004 0.000 0.220 33 A C 2.235 179.685 177.584 -0.223 0.000 1.198 33 A CA 1.814 53.618 52.037 -0.389 0.000 0.647 33 A CB -0.953 17.487 19.000 -0.933 0.000 0.825 33 A HN 0.227 nan 8.150 nan 0.000 0.456 34 L N -0.315 120.774 121.223 -0.223 0.000 1.976 34 L HA -0.176 4.166 4.340 0.004 0.000 0.209 34 L C 2.766 179.603 176.870 -0.056 0.000 1.071 34 L CA 1.685 56.453 54.840 -0.120 0.000 0.746 34 L CB -1.027 40.980 42.059 -0.086 0.000 0.890 34 L HN 0.486 nan 8.230 nan 0.000 0.432 35 V N -2.107 117.787 119.914 -0.033 0.000 2.380 35 V HA -0.303 3.819 4.120 0.004 0.000 0.251 35 V C 2.230 178.320 176.094 -0.006 0.000 1.063 35 V CA 2.155 64.465 62.300 0.017 0.000 1.055 35 V CB -0.762 31.067 31.823 0.010 0.000 0.657 35 V HN 0.582 nan 8.190 nan 0.000 0.455 36 E N 0.493 120.672 120.200 -0.035 0.000 2.017 36 E HA -0.188 4.165 4.350 0.004 0.000 0.193 36 E C 2.241 178.818 176.600 -0.038 0.000 0.997 36 E CA 2.056 58.439 56.400 -0.028 0.000 0.804 36 E CB -0.261 29.423 29.700 -0.027 0.000 0.757 36 E HN 0.671 nan 8.360 nan 0.000 0.448 37 I N 0.810 121.350 120.570 -0.050 0.000 2.399 37 I HA -0.330 3.843 4.170 0.004 0.000 0.254 37 I C 2.221 178.267 176.117 -0.120 0.000 1.146 37 I CA 0.757 62.019 61.300 -0.062 0.000 1.412 37 I CB -0.204 37.761 38.000 -0.058 0.000 1.076 37 I HN 0.391 nan 8.210 nan 0.000 0.432 38 C N -0.081 119.134 119.300 -0.142 0.000 2.551 38 C HA -0.037 4.425 4.460 0.004 0.000 0.277 38 C C 2.956 177.797 174.990 -0.249 0.000 1.349 38 C CA 1.010 59.848 59.018 -0.300 0.000 1.750 38 C CB -0.781 26.711 27.740 -0.412 0.000 2.058 38 C HN 0.596 nan 8.230 nan 0.000 0.518 39 T N -0.123 114.387 114.554 -0.074 0.000 2.708 39 T HA -0.241 4.111 4.350 0.004 0.000 0.266 39 T C 1.603 176.272 174.700 -0.051 0.000 1.037 39 T CA 1.831 63.926 62.100 -0.008 0.000 1.146 39 T CB -0.443 68.434 68.868 0.015 0.000 0.865 39 T HN 0.673 nan 8.240 nan 0.000 0.435 40 E N 0.849 121.011 120.200 -0.065 0.000 2.110 40 E HA -0.095 4.257 4.350 0.004 0.000 0.193 40 E C 2.244 178.783 176.600 -0.102 0.000 0.988 40 E CA 1.005 57.368 56.400 -0.063 0.000 0.804 40 E CB -0.298 29.375 29.700 -0.045 0.000 0.745 40 E HN 0.558 nan 8.360 nan 0.000 0.458 41 M N 0.220 119.718 119.600 -0.169 0.000 2.374 41 M HA -0.102 4.380 4.480 0.004 0.000 0.264 41 M C 2.212 178.372 176.300 -0.233 0.000 1.067 41 M CA 1.089 56.240 55.300 -0.248 0.000 1.103 41 M CB 0.001 32.374 32.600 -0.377 0.000 1.402 41 M HN 0.154 nan 8.290 nan 0.000 0.444 42 E N 0.802 120.893 120.200 -0.183 0.000 2.122 42 E HA -0.133 4.219 4.350 0.004 0.000 0.190 42 E C 1.737 178.306 176.600 -0.052 0.000 0.977 42 E CA 0.813 57.157 56.400 -0.093 0.000 0.820 42 E CB 0.290 30.009 29.700 0.033 0.000 0.770 42 E HN 0.411 nan 8.360 nan 0.000 0.462 43 K N 0.842 121.214 120.400 -0.046 0.000 1.978 43 K HA -0.169 4.154 4.320 0.004 0.000 0.214 43 K C 1.897 178.474 176.600 -0.038 0.000 1.049 43 K CA 1.783 58.053 56.287 -0.030 0.000 0.939 43 K CB -0.202 32.283 32.500 -0.025 0.000 0.721 43 K HN 0.144 nan 8.250 nan 0.000 0.441 44 E N -0.069 120.099 120.200 -0.054 0.000 2.483 44 E HA -0.151 4.201 4.350 0.004 0.000 0.205 44 E C 0.882 177.448 176.600 -0.057 0.000 1.075 44 E CA 0.465 56.835 56.400 -0.051 0.000 0.889 44 E CB -0.355 29.307 29.700 -0.063 0.000 0.816 44 E HN 0.607 nan 8.360 nan 0.000 0.567 45 G N 1.420 110.182 108.800 -0.064 0.000 2.187 45 G HA2 -0.352 3.610 3.960 0.004 0.000 0.261 45 G HA3 -0.352 3.610 3.960 0.004 0.000 0.261 45 G C 0.972 175.820 174.900 -0.087 0.000 1.000 45 G CA 0.857 45.924 45.100 -0.056 0.000 0.718 45 G HN 0.153 nan 8.290 nan 0.000 0.519 46 K N -0.209 120.090 120.400 -0.168 0.000 2.001 46 K HA 0.109 4.432 4.320 0.004 0.000 0.208 46 K C 1.756 178.178 176.600 -0.296 0.000 1.048 46 K CA 1.719 57.847 56.287 -0.264 0.000 0.932 46 K CB -0.188 32.014 32.500 -0.497 0.000 0.715 46 K HN 0.885 nan 8.250 nan 0.000 0.437 47 I N -1.833 118.536 120.570 -0.336 0.000 2.846 47 I HA 0.396 4.568 4.170 0.004 0.000 0.307 47 I C -0.617 175.459 176.117 -0.069 0.000 1.053 47 I CA -1.019 60.113 61.300 -0.280 0.000 1.050 47 I CB 2.445 40.159 38.000 -0.476 0.000 1.239 47 I HN -0.098 nan 8.210 nan 0.000 0.439 48 S N 2.098 117.832 115.700 0.057 0.000 2.541 48 S HA 0.521 4.994 4.470 0.004 0.000 0.280 48 S C -0.718 173.947 174.600 0.109 0.000 1.112 48 S CA -1.079 57.181 58.200 0.100 0.000 0.925 48 S CB 1.787 64.999 63.200 0.020 0.000 1.067 48 S HN 0.711 nan 8.310 nan 0.000 0.479 49 K N 1.356 121.744 120.400 -0.019 0.000 2.380 49 K HA 0.382 4.705 4.320 0.004 0.000 0.267 49 K C -0.017 176.463 176.600 -0.200 0.000 0.990 49 K CA 0.049 56.150 56.287 -0.311 0.000 0.946 49 K CB 0.174 32.454 32.500 -0.366 0.000 0.937 49 K HN 0.761 nan 8.250 nan 0.000 0.491 50 I N -2.451 117.974 120.570 -0.242 0.000 2.969 50 I HA 0.537 4.710 4.170 0.004 0.000 0.307 50 I C 0.155 176.171 176.117 -0.167 0.000 1.149 50 I CA -1.122 60.078 61.300 -0.166 0.000 1.008 50 I CB 1.988 39.905 38.000 -0.139 0.000 1.232 50 I HN 0.576 nan 8.210 nan 0.000 0.435 51 G N 1.725 110.448 108.800 -0.129 0.000 2.510 51 G HA2 0.500 4.463 3.960 0.004 0.000 0.280 51 G HA3 0.500 4.463 3.960 0.004 0.000 0.280 51 G C -1.770 173.060 174.900 -0.117 0.000 1.386 51 G CA -0.963 44.066 45.100 -0.118 0.000 1.047 51 G HN 0.613 nan 8.290 nan 0.000 0.527 52 P HA -0.012 nan 4.420 nan 0.000 0.227 52 P C 1.289 178.524 177.300 -0.107 0.000 1.161 52 P CA 0.867 63.907 63.100 -0.100 0.000 0.788 52 P CB 0.231 31.880 31.700 -0.084 0.000 0.822 53 E N 0.360 120.500 120.200 -0.101 0.000 2.455 53 E HA -0.152 4.200 4.350 0.004 0.000 0.202 53 E C 0.434 176.949 176.600 -0.141 0.000 1.045 53 E CA 0.620 56.957 56.400 -0.105 0.000 0.872 53 E CB -1.270 28.379 29.700 -0.085 0.000 0.792 53 E HN 0.204 nan 8.360 nan 0.000 0.542 54 N N 1.937 120.547 118.700 -0.151 0.000 2.439 54 N HA 0.100 4.842 4.740 0.004 0.000 0.249 54 N C -1.760 173.601 175.510 -0.247 0.000 1.003 54 N CA -1.888 51.044 53.050 -0.196 0.000 0.942 54 N CB 1.634 40.048 38.487 -0.123 0.000 1.115 54 N HN -0.113 nan 8.380 nan 0.000 0.505 55 P HA 0.020 nan 4.420 nan 0.000 0.235 55 P C -0.187 176.939 177.300 -0.290 0.000 1.177 55 P CA 0.462 63.336 63.100 -0.377 0.000 0.785 55 P CB 0.257 31.693 31.700 -0.441 0.000 0.885 56 Y N 0.727 121.041 120.300 0.023 0.000 2.299 56 Y HA 0.459 5.012 4.550 0.004 0.000 0.335 56 Y C 1.279 177.200 175.900 0.035 0.000 1.287 56 Y CA -0.450 57.677 58.100 0.045 0.000 1.424 56 Y CB 0.029 38.542 38.460 0.088 0.000 1.326 56 Y HN -0.059 nan 8.280 nan 0.000 0.567 57 N N -1.150 117.698 118.700 0.246 0.000 2.935 57 N HA 0.278 5.021 4.740 0.004 0.000 0.248 57 N C -2.005 173.584 175.510 0.132 0.000 1.276 57 N CA -0.341 52.801 53.050 0.154 0.000 0.906 57 N CB 2.066 40.603 38.487 0.083 0.000 1.564 57 N HN 0.643 nan 8.380 nan 0.000 0.500 58 T N 2.279 116.896 114.554 0.106 0.000 2.916 58 T HA 0.493 4.845 4.350 0.004 0.000 0.298 58 T C -2.821 171.831 174.700 -0.080 0.000 1.031 58 T CA -0.813 61.297 62.100 0.017 0.000 0.993 58 T CB 2.254 71.100 68.868 -0.036 0.000 1.045 58 T HN 0.272 nan 8.240 nan 0.000 0.454 59 P HA 0.285 nan 4.420 nan 0.000 0.268 59 P C -0.863 176.191 177.300 -0.411 0.000 1.205 59 P CA -0.377 62.443 63.100 -0.466 0.000 0.771 59 P CB 0.491 31.777 31.700 -0.690 0.000 0.858 60 V N 0.969 120.627 119.914 -0.427 0.000 2.962 60 V HA 0.893 5.015 4.120 0.004 0.000 0.313 60 V C -0.514 175.562 176.094 -0.029 0.000 1.099 60 V CA -0.920 61.256 62.300 -0.207 0.000 0.971 60 V CB 1.628 33.321 31.823 -0.217 0.000 1.028 60 V HN 0.671 nan 8.190 nan 0.000 0.430 61 F N -0.184 119.599 119.950 -0.279 0.000 3.306 61 F HA 1.011 5.541 4.527 0.004 0.000 0.326 61 F C -0.630 175.120 175.800 -0.083 0.000 1.169 61 F CA -0.812 57.094 58.000 -0.156 0.000 0.883 61 F CB 1.035 40.019 39.000 -0.027 0.000 1.505 61 F HN 0.931 nan 8.300 nan 0.000 0.504 62 A N 1.541 124.353 122.820 -0.014 0.000 2.449 62 A HA 0.844 5.166 4.320 0.004 0.000 0.302 62 A C -1.165 176.531 177.584 0.187 0.000 1.048 62 A CA -0.608 51.407 52.037 -0.037 0.000 0.708 62 A CB 1.631 20.543 19.000 -0.148 0.000 1.274 62 A HN 1.234 nan 8.150 nan 0.000 0.410 63 I N -1.331 119.356 120.570 0.194 0.000 3.239 63 I HA 0.811 4.983 4.170 0.004 0.000 0.314 63 I C -1.334 174.849 176.117 0.109 0.000 1.126 63 I CA -1.175 60.235 61.300 0.183 0.000 0.973 63 I CB 2.217 40.283 38.000 0.109 0.000 1.252 63 I HN 0.767 nan 8.210 nan 0.000 0.463 64 K N 1.889 122.252 120.400 -0.060 0.000 2.615 64 K HA 0.545 4.868 4.320 0.004 0.000 0.249 64 K C -1.333 175.181 176.600 -0.143 0.000 0.977 64 K CA -0.891 55.277 56.287 -0.198 0.000 0.833 64 K CB 2.022 34.216 32.500 -0.510 0.000 1.208 64 K HN 0.426 nan 8.250 nan 0.000 0.443 65 K N 1.457 121.788 120.400 -0.115 0.000 2.219 65 K HA 0.017 4.339 4.320 0.004 0.000 0.258 65 K C 1.079 177.617 176.600 -0.103 0.000 1.008 65 K CA -0.600 55.626 56.287 -0.102 0.000 0.928 65 K CB 0.671 33.114 32.500 -0.095 0.000 0.983 65 K HN 0.579 nan 8.250 nan 0.000 0.484 66 K N 1.230 121.580 120.400 -0.083 0.000 2.044 66 K HA -0.180 4.143 4.320 0.004 0.000 0.210 66 K C -0.220 176.338 176.600 -0.071 0.000 1.049 66 K CA 1.841 58.085 56.287 -0.072 0.000 0.927 66 K CB -0.314 32.155 32.500 -0.052 0.000 0.713 66 K HN 0.574 nan 8.250 nan 0.000 0.443 67 D N 0.708 121.069 120.400 -0.064 0.000 2.671 67 D HA 0.203 4.846 4.640 0.004 0.000 0.228 67 D C -1.152 175.109 176.300 -0.065 0.000 1.102 67 D CA 0.489 54.455 54.000 -0.057 0.000 1.044 67 D CB -0.136 40.635 40.800 -0.049 0.000 1.113 67 D HN 0.247 nan 8.370 nan 0.000 0.480 68 S N -0.607 115.047 115.700 -0.077 0.000 2.902 68 S HA -0.017 4.455 4.470 0.004 0.000 0.291 68 S C 0.441 174.966 174.600 -0.125 0.000 0.641 68 S CA -0.628 57.521 58.200 -0.085 0.000 0.669 68 S CB -0.474 62.679 63.200 -0.078 0.000 0.881 68 S HN 0.206 nan 8.310 nan 0.000 0.599 69 T N 1.380 115.860 114.554 -0.123 0.000 3.122 69 T HA 0.239 4.591 4.350 0.004 0.000 0.250 69 T C 0.517 175.095 174.700 -0.204 0.000 1.067 69 T CA -0.037 61.956 62.100 -0.178 0.000 0.966 69 T CB -0.411 68.379 68.868 -0.130 0.000 1.002 69 T HN 0.739 nan 8.240 nan 0.000 0.542 70 K N 0.033 120.353 120.400 -0.133 0.000 2.098 70 K HA 0.370 4.692 4.320 0.004 0.000 0.261 70 K C -0.685 175.874 176.600 -0.069 0.000 0.987 70 K CA -1.072 55.183 56.287 -0.054 0.000 0.916 70 K CB 1.159 33.661 32.500 0.004 0.000 1.039 70 K HN 0.040 nan 8.250 nan 0.000 0.455 71 W N 2.290 123.576 121.300 -0.023 0.000 2.237 71 W HA 0.261 4.922 4.660 0.003 0.000 0.335 71 W C 0.087 176.583 176.519 -0.039 0.000 1.230 71 W CA -0.275 57.051 57.345 -0.032 0.000 1.253 71 W CB 1.531 30.973 29.460 -0.029 0.000 1.129 71 W HN 0.725 nan 8.180 nan 0.000 0.590 72 R N 3.185 123.840 120.500 0.258 0.000 2.575 72 R HA 0.269 4.611 4.340 0.004 0.000 0.293 72 R C -0.596 175.732 176.300 0.046 0.000 0.983 72 R CA -0.719 55.445 56.100 0.107 0.000 0.887 72 R CB 1.648 31.969 30.300 0.035 0.000 1.184 72 R HN 0.445 nan 8.270 nan 0.000 0.445 73 K N 4.115 124.511 120.400 -0.006 0.000 2.270 73 K HA 0.265 4.587 4.320 0.004 0.000 0.276 73 K C -1.384 175.108 176.600 -0.180 0.000 1.023 73 K CA -0.464 55.757 56.287 -0.111 0.000 0.955 73 K CB 0.809 33.254 32.500 -0.092 0.000 0.975 73 K HN 0.419 nan 8.250 nan 0.000 0.471 74 L N 4.423 125.406 121.223 -0.399 0.000 2.431 74 L HA 0.417 4.759 4.340 0.004 0.000 0.266 74 L C -1.579 175.008 176.870 -0.472 0.000 0.978 74 L CA -0.662 53.896 54.840 -0.470 0.000 0.822 74 L CB 2.153 43.754 42.059 -0.764 0.000 1.310 74 L HN 0.452 nan 8.230 nan 0.000 0.409 75 V N 2.485 122.226 119.914 -0.288 0.000 2.667 75 V HA 0.447 4.569 4.120 0.004 0.000 0.308 75 V C -0.840 175.098 176.094 -0.260 0.000 1.048 75 V CA -0.675 61.371 62.300 -0.424 0.000 0.928 75 V CB 1.868 33.162 31.823 -0.882 0.000 1.004 75 V HN 0.744 nan 8.190 nan 0.000 0.444 76 D N 1.968 122.260 120.400 -0.180 0.000 2.524 76 D HA 0.301 4.943 4.640 0.004 0.000 0.222 76 D C 0.339 176.593 176.300 -0.077 0.000 1.142 76 D CA -0.206 53.828 54.000 0.057 0.000 0.973 76 D CB 0.027 41.002 40.800 0.291 0.000 1.025 76 D HN 0.427 nan 8.370 nan 0.000 0.519 77 F N 1.305 121.352 119.950 0.161 0.000 2.804 77 F HA 0.153 4.683 4.527 0.004 0.000 0.303 77 F C 2.207 178.095 175.800 0.147 0.000 1.154 77 F CA -0.296 57.794 58.000 0.150 0.000 1.401 77 F CB 0.222 39.343 39.000 0.203 0.000 1.106 77 F HN 0.165 nan 8.300 nan 0.000 0.568 78 R N 0.355 120.998 120.500 0.239 0.000 2.113 78 R HA -0.261 4.081 4.340 0.004 0.000 0.244 78 R C 2.030 178.406 176.300 0.126 0.000 1.142 78 R CA 1.963 58.148 56.100 0.141 0.000 0.953 78 R CB -0.368 29.943 30.300 0.019 0.000 0.860 78 R HN 0.189 nan 8.270 nan 0.000 0.438 79 E N 0.782 121.059 120.200 0.127 0.000 2.072 79 E HA -0.141 4.211 4.350 0.004 0.000 0.191 79 E C 1.754 178.428 176.600 0.123 0.000 0.985 79 E CA 0.807 57.267 56.400 0.099 0.000 0.801 79 E CB -0.176 29.577 29.700 0.089 0.000 0.750 79 E HN 0.147 nan 8.360 nan 0.000 0.452 80 L N 0.863 122.212 121.223 0.210 0.000 2.027 80 L HA -0.125 4.217 4.340 0.004 0.000 0.206 80 L C 1.686 178.719 176.870 0.271 0.000 1.074 80 L CA 1.761 56.736 54.840 0.224 0.000 0.745 80 L CB -0.765 41.490 42.059 0.327 0.000 0.898 80 L HN 0.103 nan 8.230 nan 0.000 0.433 81 N N 0.193 119.087 118.700 0.323 0.000 2.137 81 N HA -0.239 4.503 4.740 0.004 0.000 0.190 81 N C 1.812 177.391 175.510 0.115 0.000 1.017 81 N CA 1.581 54.772 53.050 0.235 0.000 0.859 81 N CB -0.231 38.366 38.487 0.184 0.000 1.002 81 N HN 0.430 nan 8.380 nan 0.000 0.428 82 K N 0.447 120.903 120.400 0.093 0.000 2.211 82 K HA 0.028 4.351 4.320 0.004 0.000 0.203 82 K C 1.206 177.815 176.600 0.014 0.000 1.050 82 K CA 0.839 57.148 56.287 0.035 0.000 0.945 82 K CB 0.124 32.638 32.500 0.024 0.000 0.732 82 K HN 0.175 nan 8.250 nan 0.000 0.451 83 R N 0.062 120.580 120.500 0.030 0.000 2.466 83 R HA 0.125 4.467 4.340 0.004 0.000 0.279 83 R C -0.309 175.999 176.300 0.012 0.000 0.976 83 R CA 0.036 56.130 56.100 -0.009 0.000 1.081 83 R CB 0.863 31.132 30.300 -0.051 0.000 1.215 83 R HN -0.096 nan 8.270 nan 0.000 0.546 84 T N 2.152 116.737 114.554 0.052 0.000 2.794 84 T HA 0.115 4.468 4.350 0.004 0.000 0.280 84 T C -0.179 174.449 174.700 -0.120 0.000 0.987 84 T CA -0.681 61.461 62.100 0.070 0.000 0.993 84 T CB 1.537 70.558 68.868 0.255 0.000 0.939 84 T HN 0.260 nan 8.240 nan 0.000 0.449 85 Q N 3.058 122.746 119.800 -0.187 0.000 2.369 85 Q HA 0.144 4.486 4.340 0.004 0.000 0.295 85 Q C -0.460 175.055 176.000 -0.808 0.000 1.075 85 Q CA 0.086 55.673 55.803 -0.360 0.000 0.941 85 Q CB 0.554 29.115 28.738 -0.295 0.000 1.260 85 Q HN 0.478 nan 8.270 nan 0.000 0.417 86 D N 0.786 120.741 120.400 -0.743 0.000 2.511 86 D HA 0.459 5.101 4.640 0.004 0.000 0.276 86 D C -0.363 175.212 176.300 -1.208 0.000 1.220 86 D CA -0.101 53.323 54.000 -0.960 0.000 1.077 86 D CB 0.491 41.064 40.800 -0.378 0.000 1.126 86 D HN 0.468 nan 8.370 nan 0.000 0.583 93 G N 1.295 110.105 108.800 0.015 0.000 2.495 93 G HA2 0.713 4.676 3.960 0.004 0.000 0.294 93 G HA3 0.713 4.676 3.960 0.004 0.000 0.294 93 G C -2.297 172.630 174.900 0.045 0.000 1.397 93 G CA -0.610 44.513 45.100 0.039 0.000 0.790 93 G HN 0.607 nan 8.290 nan 0.000 0.486 94 I N 2.147 122.765 120.570 0.079 0.000 2.476 94 I HA 0.565 4.738 4.170 0.004 0.000 0.281 94 I C -2.015 174.209 176.117 0.179 0.000 1.040 94 I CA -1.685 59.690 61.300 0.125 0.000 1.094 94 I CB 1.977 40.040 38.000 0.106 0.000 1.219 94 I HN 0.493 nan 8.210 nan 0.000 0.450 95 P HA 0.421 nan 4.420 nan 0.000 0.283 95 P C -1.729 175.651 177.300 0.133 0.000 1.271 95 P CA -0.280 62.906 63.100 0.143 0.000 0.841 95 P CB 1.340 33.085 31.700 0.074 0.000 1.122 96 H N 1.058 120.064 119.070 -0.107 0.000 2.609 96 H HA 0.503 5.061 4.556 0.004 0.000 0.344 96 H C -2.358 172.789 175.328 -0.301 0.000 1.040 96 H CA -1.373 54.427 56.048 -0.413 0.000 1.216 96 H CB 1.214 30.794 29.762 -0.304 0.000 1.529 96 H HN 0.298 nan 8.280 nan 0.000 0.519 97 P HA 0.361 nan 4.420 nan 0.000 0.283 97 P C -0.535 176.283 177.300 -0.802 0.000 1.271 97 P CA -0.734 61.983 63.100 -0.638 0.000 0.841 97 P CB 2.083 33.538 31.700 -0.410 0.000 1.122 98 A N 0.641 123.211 122.820 -0.416 0.000 2.348 98 A HA 0.346 4.668 4.320 0.004 0.000 0.224 98 A C 1.778 179.221 177.584 -0.235 0.000 1.227 98 A CA 0.755 52.606 52.037 -0.309 0.000 0.885 98 A CB -0.793 18.103 19.000 -0.173 0.000 0.933 98 A HN 0.644 nan 8.150 nan 0.000 0.506 99 G N 1.562 110.226 108.800 -0.227 0.000 2.604 99 G HA2 -0.246 3.716 3.960 0.004 0.000 0.216 99 G HA3 -0.246 3.716 3.960 0.004 0.000 0.216 99 G C 1.507 176.326 174.900 -0.135 0.000 1.265 99 G CA 1.268 46.277 45.100 -0.151 0.000 0.804 99 G HN 0.875 nan 8.290 nan 0.000 0.579 100 L N -0.709 120.441 121.223 -0.121 0.000 2.351 100 L HA 0.050 4.393 4.340 0.004 0.000 0.220 100 L C 2.481 179.265 176.870 -0.143 0.000 1.127 100 L CA 2.178 56.966 54.840 -0.087 0.000 0.786 100 L CB -0.489 41.565 42.059 -0.008 0.000 0.914 100 L HN 0.223 nan 8.230 nan 0.000 0.443 101 K N 1.024 121.320 120.400 -0.173 0.000 2.209 101 K HA -0.126 4.196 4.320 0.004 0.000 0.204 101 K C 1.783 178.255 176.600 -0.212 0.000 1.048 101 K CA 1.516 57.681 56.287 -0.204 0.000 0.940 101 K CB 0.134 32.509 32.500 -0.209 0.000 0.729 101 K HN 0.515 nan 8.250 nan 0.000 0.451 102 K N -0.425 119.873 120.400 -0.170 0.000 2.365 102 K HA 0.076 4.398 4.320 0.004 0.000 0.195 102 K C 0.184 176.695 176.600 -0.149 0.000 1.079 102 K CA -0.202 55.995 56.287 -0.150 0.000 0.979 102 K CB 0.108 32.544 32.500 -0.107 0.000 0.929 102 K HN 0.139 nan 8.250 nan 0.000 0.523 103 N N 2.080 120.698 118.700 -0.137 0.000 2.187 103 N HA -0.170 4.572 4.740 0.004 0.000 0.236 103 N C 0.880 176.308 175.510 -0.137 0.000 1.244 103 N CA 0.385 53.365 53.050 -0.118 0.000 0.850 103 N CB 0.442 38.873 38.487 -0.093 0.000 1.090 103 N HN 0.111 nan 8.380 nan 0.000 0.450 104 K N 0.244 120.573 120.400 -0.117 0.000 2.076 104 K HA 0.037 4.360 4.320 0.004 0.000 0.204 104 K C -0.308 176.266 176.600 -0.043 0.000 1.051 104 K CA 0.821 57.044 56.287 -0.106 0.000 0.949 104 K CB 0.285 32.721 32.500 -0.106 0.000 0.726 104 K HN 0.379 nan 8.250 nan 0.000 0.443 105 S N -0.212 115.401 115.700 -0.144 0.000 2.540 105 S HA 0.485 4.957 4.470 0.004 0.000 0.275 105 S C -1.588 172.863 174.600 -0.248 0.000 1.123 105 S CA -0.864 57.231 58.200 -0.175 0.000 0.907 105 S CB 2.491 65.465 63.200 -0.377 0.000 1.081 105 S HN -0.023 nan 8.310 nan 0.000 0.476 106 V N 2.255 122.132 119.914 -0.061 0.000 2.760 106 V HA 0.655 4.778 4.120 0.004 0.000 0.309 106 V C -0.630 175.576 176.094 0.187 0.000 1.077 106 V CA -0.529 61.840 62.300 0.114 0.000 0.910 106 V CB 2.420 34.312 31.823 0.115 0.000 1.008 106 V HN 0.921 nan 8.190 nan 0.000 0.424 107 T N 3.426 118.118 114.554 0.231 0.000 2.824 107 T HA 0.578 4.930 4.350 0.004 0.000 0.282 107 T C -0.474 174.252 174.700 0.045 0.000 0.993 107 T CA -0.429 61.748 62.100 0.129 0.000 0.967 107 T CB 1.732 70.645 68.868 0.076 0.000 0.960 107 T HN 0.355 nan 8.240 nan 0.000 0.441 108 V N 4.260 124.171 119.914 -0.004 0.000 2.509 108 V HA 0.478 4.601 4.120 0.004 0.000 0.284 108 V C -0.606 175.381 176.094 -0.179 0.000 1.047 108 V CA -0.812 61.383 62.300 -0.174 0.000 0.952 108 V CB 1.179 32.917 31.823 -0.142 0.000 0.988 108 V HN 0.577 nan 8.190 nan 0.000 0.469 109 L N 3.594 124.664 121.223 -0.255 0.000 2.356 109 L HA 0.469 4.812 4.340 0.004 0.000 0.277 109 L C -0.274 176.474 176.870 -0.204 0.000 0.996 109 L CA -0.413 54.311 54.840 -0.194 0.000 0.822 109 L CB 1.468 43.420 42.059 -0.179 0.000 1.256 109 L HN 0.683 nan 8.230 nan 0.000 0.413 110 D N 2.077 122.379 120.400 -0.164 0.000 2.352 110 D HA 0.207 4.849 4.640 0.004 0.000 0.245 110 D C 0.758 176.940 176.300 -0.197 0.000 1.224 110 D CA -0.081 53.824 54.000 -0.158 0.000 0.879 110 D CB 1.065 41.788 40.800 -0.130 0.000 1.057 110 D HN 0.319 nan 8.370 nan 0.000 0.491 111 V N 1.885 121.650 119.914 -0.248 0.000 3.578 111 V HA 0.356 4.478 4.120 0.004 0.000 0.290 111 V C 2.007 177.755 176.094 -0.576 0.000 1.376 111 V CA 0.473 62.559 62.300 -0.357 0.000 1.083 111 V CB 0.048 31.658 31.823 -0.355 0.000 0.911 111 V HN 0.480 nan 8.190 nan 0.000 0.433 112 G N 1.296 109.812 108.800 -0.473 0.000 2.679 112 G HA2 -0.405 3.557 3.960 0.004 0.000 0.222 112 G HA3 -0.405 3.557 3.960 0.004 0.000 0.222 112 G C 1.077 175.461 174.900 -0.860 0.000 1.164 112 G CA 1.751 46.506 45.100 -0.575 0.000 0.769 112 G HN 0.500 nan 8.290 nan 0.000 0.610 113 D N 0.874 120.899 120.400 -0.625 0.000 2.268 113 D HA -0.254 4.388 4.640 0.004 0.000 0.189 113 D C 2.825 178.799 176.300 -0.543 0.000 1.010 113 D CA 1.940 55.614 54.000 -0.543 0.000 0.862 113 D CB -0.893 39.748 40.800 -0.265 0.000 0.943 113 D HN 0.364 nan 8.370 nan 0.000 0.451 114 A N 0.375 122.830 122.820 -0.608 0.000 1.944 114 A HA -0.318 4.005 4.320 0.004 0.000 0.222 114 A C 2.156 179.451 177.584 -0.481 0.000 1.237 114 A CA 2.375 54.049 52.037 -0.604 0.000 0.668 114 A CB -1.457 16.870 19.000 -1.121 0.000 0.830 114 A HN 0.349 nan 8.150 nan 0.000 0.471 115 Y N -1.021 118.963 120.300 -0.526 0.000 2.102 115 Y HA -0.235 4.317 4.550 0.004 0.000 0.280 115 Y C 2.128 178.126 175.900 0.163 0.000 1.178 115 Y CA 1.034 59.016 58.100 -0.198 0.000 1.146 115 Y CB -1.409 36.938 38.460 -0.188 0.000 0.968 115 Y HN 0.342 nan 8.280 nan 0.000 0.504 116 F N -0.218 119.853 119.950 0.203 0.000 2.481 116 F HA -0.177 4.352 4.527 0.004 0.000 0.297 116 F C 2.243 178.138 175.800 0.158 0.000 1.095 116 F CA 0.777 58.884 58.000 0.179 0.000 1.465 116 F CB -1.328 37.744 39.000 0.121 0.000 1.098 116 F HN -0.006 nan 8.300 nan 0.000 0.585 117 S N -0.990 114.922 115.700 0.352 0.000 2.421 117 S HA 0.047 4.520 4.470 0.004 0.000 0.224 117 S C 0.895 175.662 174.600 0.279 0.000 1.035 117 S CA 0.112 58.483 58.200 0.285 0.000 0.953 117 S CB 0.086 63.461 63.200 0.292 0.000 0.810 117 S HN -0.045 nan 8.310 nan 0.000 0.497 118 V N 5.322 125.443 119.914 0.344 0.000 2.461 118 V HA 0.261 4.383 4.120 0.004 0.000 0.275 118 V C -2.016 174.233 176.094 0.258 0.000 1.047 118 V CA -1.984 60.493 62.300 0.296 0.000 0.955 118 V CB 0.850 32.892 31.823 0.365 0.000 0.988 118 V HN 0.217 nan 8.190 nan 0.000 0.471 119 P HA 0.294 nan 4.420 nan 0.000 0.276 119 P C -0.903 176.496 177.300 0.165 0.000 1.261 119 P CA -0.462 62.735 63.100 0.162 0.000 0.800 119 P CB 1.652 33.424 31.700 0.120 0.000 1.066 120 L N 1.060 122.374 121.223 0.151 0.000 2.362 120 L HA 0.360 4.702 4.340 0.004 0.000 0.275 120 L C -0.142 176.808 176.870 0.133 0.000 0.998 120 L CA -0.952 53.979 54.840 0.151 0.000 0.820 120 L CB 1.514 43.666 42.059 0.154 0.000 1.270 120 L HN 0.278 nan 8.230 nan 0.000 0.415 121 D N 3.365 123.845 120.400 0.133 0.000 2.662 121 D HA -0.124 4.519 4.640 0.004 0.000 0.237 121 D C 1.064 177.443 176.300 0.131 0.000 1.154 121 D CA 0.570 54.644 54.000 0.122 0.000 0.861 121 D CB 0.939 41.809 40.800 0.118 0.000 1.146 121 D HN 0.588 nan 8.370 nan 0.000 0.518 122 E N 2.870 123.122 120.200 0.087 0.000 2.154 122 E HA -0.315 4.037 4.350 0.004 0.000 0.240 122 E C 1.325 177.949 176.600 0.040 0.000 1.059 122 E CA 2.599 59.032 56.400 0.056 0.000 0.954 122 E CB -0.293 29.430 29.700 0.038 0.000 0.842 122 E HN 0.767 nan 8.360 nan 0.000 0.508 123 D N -0.865 119.563 120.400 0.047 0.000 2.254 123 D HA -0.214 4.428 4.640 0.004 0.000 0.201 123 D C 1.612 177.889 176.300 -0.037 0.000 0.998 123 D CA 1.130 55.138 54.000 0.014 0.000 0.885 123 D CB -0.277 40.562 40.800 0.066 0.000 0.915 123 D HN 0.210 nan 8.370 nan 0.000 0.460 124 F N 0.838 120.725 119.950 -0.104 0.000 2.387 124 F HA 0.202 4.731 4.527 0.004 0.000 0.294 124 F C 1.979 177.649 175.800 -0.216 0.000 1.093 124 F CA 0.237 58.168 58.000 -0.115 0.000 1.420 124 F CB 0.097 39.134 39.000 0.062 0.000 1.086 124 F HN -0.304 nan 8.300 nan 0.000 0.531 125 R N 1.163 121.609 120.500 -0.089 0.000 2.153 125 R HA -0.279 4.063 4.340 0.004 0.000 0.252 125 R C 2.199 178.363 176.300 -0.227 0.000 1.158 125 R CA 2.287 58.311 56.100 -0.127 0.000 0.975 125 R CB -0.708 29.587 30.300 -0.009 0.000 0.871 125 R HN 0.438 nan 8.270 nan 0.000 0.450 126 K N -0.278 119.931 120.400 -0.319 0.000 2.160 126 K HA -0.195 4.128 4.320 0.004 0.000 0.206 126 K C 1.100 177.619 176.600 -0.135 0.000 1.047 126 K CA 1.685 57.839 56.287 -0.223 0.000 0.930 126 K CB -0.420 31.927 32.500 -0.255 0.000 0.720 126 K HN 0.199 nan 8.250 nan 0.000 0.450 127 Y N 2.478 122.581 120.300 -0.329 0.000 2.680 127 Y HA -0.036 4.516 4.550 0.004 0.000 0.303 127 Y C 1.747 177.443 175.900 -0.339 0.000 1.166 127 Y CA 0.932 58.721 58.100 -0.519 0.000 1.344 127 Y CB -0.637 37.221 38.460 -1.002 0.000 1.002 127 Y HN 0.379 nan 8.280 nan 0.000 0.537 128 T N -3.645 110.872 114.554 -0.062 0.000 3.085 128 T HA 0.556 4.908 4.350 0.004 0.000 0.264 128 T C 0.801 175.704 174.700 0.339 0.000 1.019 128 T CA -0.048 62.137 62.100 0.141 0.000 0.910 128 T CB -0.362 68.536 68.868 0.050 0.000 1.059 128 T HN 0.170 nan 8.240 nan 0.000 0.542 129 A N 2.015 124.967 122.820 0.221 0.000 2.567 129 A HA 0.510 4.832 4.320 0.004 0.000 0.240 129 A C -0.001 177.726 177.584 0.238 0.000 1.053 129 A CA -0.246 51.887 52.037 0.159 0.000 0.755 129 A CB -0.711 18.342 19.000 0.088 0.000 0.978 129 A HN 0.775 nan 8.150 nan 0.000 0.507 130 F N -0.115 119.903 119.950 0.114 0.000 2.664 130 F HA 0.894 5.423 4.527 0.004 0.000 0.329 130 F C -0.237 175.586 175.800 0.039 0.000 1.090 130 F CA -0.876 57.157 58.000 0.054 0.000 0.978 130 F CB 1.498 40.527 39.000 0.049 0.000 1.378 130 F HN 0.322 nan 8.300 nan 0.000 0.495 131 T N 2.141 116.807 114.554 0.186 0.000 2.971 131 T HA 0.525 4.877 4.350 0.004 0.000 0.304 131 T C -0.806 173.949 174.700 0.092 0.000 1.038 131 T CA -0.445 61.676 62.100 0.035 0.000 1.007 131 T CB 1.480 70.329 68.868 -0.032 0.000 1.055 131 T HN 0.580 nan 8.240 nan 0.000 0.451 132 I N 5.569 126.182 120.570 0.071 0.000 2.306 132 I HA 0.287 4.460 4.170 0.004 0.000 0.288 132 I C -1.911 174.206 176.117 -0.000 0.000 1.036 132 I CA -2.359 58.980 61.300 0.064 0.000 1.221 132 I CB 1.163 39.230 38.000 0.111 0.000 1.385 132 I HN 0.302 nan 8.210 nan 0.000 0.472 133 P HA 0.025 nan 4.420 nan 0.000 0.269 133 P C -0.457 176.829 177.300 -0.025 0.000 1.215 133 P CA -0.130 62.956 63.100 -0.024 0.000 0.780 133 P CB 1.037 32.724 31.700 -0.022 0.000 0.898 134 S N 2.263 117.947 115.700 -0.027 0.000 2.472 134 S HA 0.440 4.912 4.470 0.004 0.000 0.303 134 S C 0.291 174.878 174.600 -0.022 0.000 1.099 134 S CA -1.005 57.179 58.200 -0.027 0.000 1.077 134 S CB 0.365 63.547 63.200 -0.030 0.000 1.031 134 S HN 0.301 nan 8.310 nan 0.000 0.487 135 I N 3.235 123.792 120.570 -0.022 0.000 2.741 135 I HA -0.005 4.167 4.170 0.004 0.000 0.288 135 I C 1.130 177.238 176.117 -0.015 0.000 1.192 135 I CA 0.382 61.671 61.300 -0.018 0.000 1.426 135 I CB -0.398 37.592 38.000 -0.017 0.000 1.367 135 I HN 0.999 nan 8.210 nan 0.000 0.563 136 N N 5.573 124.265 118.700 -0.012 0.000 2.714 136 N HA -0.272 4.470 4.740 0.004 0.000 0.250 136 N C 0.005 175.507 175.510 -0.013 0.000 1.117 136 N CA 1.118 54.161 53.050 -0.011 0.000 0.719 136 N CB -1.031 37.450 38.487 -0.010 0.000 1.081 136 N HN 0.832 nan 8.380 nan 0.000 0.557 137 N N -0.859 117.832 118.700 -0.016 0.000 2.716 137 N HA -0.281 4.461 4.740 0.004 0.000 0.250 137 N C 0.787 176.284 175.510 -0.021 0.000 1.033 137 N CA 1.187 54.226 53.050 -0.019 0.000 0.727 137 N CB -1.131 37.346 38.487 -0.016 0.000 0.950 137 N HN 0.822 nan 8.380 nan 0.000 0.541 138 E N 0.500 120.688 120.200 -0.021 0.000 2.171 138 E HA -0.170 4.182 4.350 0.004 0.000 0.197 138 E C 0.659 177.244 176.600 -0.026 0.000 0.997 138 E CA 1.596 57.983 56.400 -0.021 0.000 0.810 138 E CB 0.251 29.939 29.700 -0.021 0.000 0.738 138 E HN 0.591 nan 8.360 nan 0.000 0.467 139 T N -2.161 112.374 114.554 -0.030 0.000 2.883 139 T HA 0.471 4.823 4.350 0.004 0.000 0.301 139 T C -2.961 171.713 174.700 -0.042 0.000 1.158 139 T CA -2.035 60.043 62.100 -0.037 0.000 1.007 139 T CB 1.843 70.686 68.868 -0.043 0.000 1.186 139 T HN -0.225 nan 8.240 nan 0.000 0.499 140 P HA 0.332 nan 4.420 nan 0.000 0.271 140 P C 0.930 178.190 177.300 -0.066 0.000 1.226 140 P CA 0.181 63.248 63.100 -0.055 0.000 0.765 140 P CB 0.191 31.855 31.700 -0.061 0.000 0.835 141 G N 3.203 111.966 108.800 -0.062 0.000 2.777 141 G HA2 0.028 3.991 3.960 0.004 0.000 0.286 141 G HA3 0.028 3.991 3.960 0.004 0.000 0.286 141 G C -0.153 174.683 174.900 -0.106 0.000 1.283 141 G CA -0.437 44.622 45.100 -0.068 0.000 1.060 141 G HN 0.458 nan 8.290 nan 0.000 0.641 142 I N 0.234 120.733 120.570 -0.118 0.000 2.385 142 I HA 0.344 4.516 4.170 0.004 0.000 0.294 142 I C 0.270 176.209 176.117 -0.297 0.000 0.988 142 I CA -0.481 60.687 61.300 -0.219 0.000 1.265 142 I CB 1.439 39.323 38.000 -0.193 0.000 1.388 142 I HN 0.198 nan 8.210 nan 0.000 0.480 143 R N 5.879 126.125 120.500 -0.424 0.000 2.343 143 R HA 0.516 4.858 4.340 0.004 0.000 0.320 143 R C -1.421 174.502 176.300 -0.628 0.000 0.956 143 R CA -0.742 55.095 56.100 -0.438 0.000 0.836 143 R CB 1.640 31.767 30.300 -0.288 0.000 1.151 143 R HN 0.463 nan 8.270 nan 0.000 0.450 144 Y N 0.537 120.407 120.300 -0.717 0.000 2.659 144 Y HA 0.405 4.957 4.550 0.004 0.000 0.333 144 Y C 0.203 175.785 175.900 -0.529 0.000 1.064 144 Y CA -0.665 57.016 58.100 -0.699 0.000 1.141 144 Y CB 1.985 39.868 38.460 -0.962 0.000 1.316 144 Y HN 0.400 nan 8.280 nan 0.000 0.509 145 Q N 0.573 120.388 119.800 0.025 0.000 2.403 145 Q HA 0.320 4.662 4.340 0.004 0.000 0.267 145 Q C -2.142 173.996 176.000 0.231 0.000 0.991 145 Q CA -0.712 55.197 55.803 0.176 0.000 0.906 145 Q CB 1.399 30.172 28.738 0.057 0.000 1.422 145 Q HN 0.666 nan 8.270 nan 0.000 0.400 146 Y N 2.098 122.491 120.300 0.156 0.000 2.357 146 Y HA 0.172 4.724 4.550 0.004 0.000 0.340 146 Y C 0.803 176.728 175.900 0.041 0.000 1.260 146 Y CA 0.723 58.880 58.100 0.094 0.000 1.425 146 Y CB 0.902 39.417 38.460 0.092 0.000 1.326 146 Y HN 0.781 nan 8.280 nan 0.000 0.580 147 N N -0.936 117.856 118.700 0.153 0.000 2.168 147 N HA 0.164 4.906 4.740 0.004 0.000 0.216 147 N C -0.841 174.756 175.510 0.146 0.000 1.259 147 N CA 0.043 53.157 53.050 0.107 0.000 0.902 147 N CB 1.064 39.577 38.487 0.044 0.000 1.079 147 N HN 0.334 nan 8.380 nan 0.000 0.507 148 V N -1.638 118.404 119.914 0.213 0.000 3.229 148 V HA 0.539 4.662 4.120 0.004 0.000 0.310 148 V C -0.149 176.157 176.094 0.352 0.000 1.206 148 V CA -1.200 61.264 62.300 0.273 0.000 1.051 148 V CB 1.042 33.044 31.823 0.298 0.000 1.183 148 V HN -0.096 nan 8.190 nan 0.000 0.466 149 L N 2.011 123.461 121.223 0.378 0.000 2.462 149 L HA 0.360 4.703 4.340 0.004 0.000 0.272 149 L C -2.269 174.841 176.870 0.401 0.000 1.166 149 L CA -1.133 53.902 54.840 0.325 0.000 0.880 149 L CB 0.530 42.768 42.059 0.299 0.000 1.142 149 L HN 0.506 nan 8.230 nan 0.000 0.473 150 P HA 0.166 nan 4.420 nan 0.000 0.282 150 P C -1.027 176.357 177.300 0.141 0.000 1.249 150 P CA -0.569 62.488 63.100 -0.071 0.000 0.806 150 P CB 0.713 31.967 31.700 -0.743 0.000 0.984 151 Q N 1.018 121.012 119.800 0.324 0.000 2.327 151 Q HA 0.400 4.742 4.340 0.004 0.000 0.254 151 Q C 1.111 177.285 176.000 0.291 0.000 0.952 151 Q CA 0.399 56.358 55.803 0.259 0.000 0.884 151 Q CB 0.333 29.188 28.738 0.195 0.000 1.224 151 Q HN 0.844 nan 8.270 nan 0.000 0.422 152 G N 1.579 110.526 108.800 0.246 0.000 2.157 152 G HA2 -0.256 3.707 3.960 0.004 0.000 0.248 152 G HA3 -0.256 3.707 3.960 0.004 0.000 0.248 152 G C -0.755 174.372 174.900 0.380 0.000 0.979 152 G CA 0.076 45.374 45.100 0.331 0.000 0.650 152 G HN 0.664 nan 8.290 nan 0.000 0.529 153 W N 2.434 123.695 121.300 -0.065 0.000 2.391 153 W HA 0.597 5.259 4.660 0.004 0.000 0.311 153 W C 1.429 177.838 176.519 -0.184 0.000 1.087 153 W CA -0.970 56.236 57.345 -0.232 0.000 1.209 153 W CB 0.803 29.909 29.460 -0.591 0.000 1.273 153 W HN 0.200 nan 8.180 nan 0.000 0.482 154 K N 3.165 123.260 120.400 -0.507 0.000 2.160 154 K HA -0.153 4.169 4.320 0.004 0.000 0.206 154 K C 1.567 177.642 176.600 -0.874 0.000 1.047 154 K CA 1.970 57.934 56.287 -0.538 0.000 0.930 154 K CB -0.628 31.697 32.500 -0.291 0.000 0.720 154 K HN 0.666 nan 8.250 nan 0.000 0.450 155 G N 0.224 107.875 108.800 -1.915 0.000 2.534 155 G HA2 -0.137 3.825 3.960 0.004 0.000 0.217 155 G HA3 -0.137 3.825 3.960 0.004 0.000 0.217 155 G C 1.185 175.328 174.900 -1.261 0.000 1.128 155 G CA 0.516 44.442 45.100 -1.958 0.000 0.784 155 G HN 0.359 nan 8.290 nan 0.000 0.542 156 S N 1.551 116.719 115.700 -0.887 0.000 2.345 156 S HA -0.032 4.441 4.470 0.004 0.000 0.219 156 S C -0.021 174.263 174.600 -0.526 0.000 1.031 156 S CA 1.126 58.954 58.200 -0.619 0.000 0.984 156 S CB -0.782 61.811 63.200 -1.011 0.000 0.874 156 S HN 0.267 nan 8.310 nan 0.000 0.451 157 P HA -0.001 nan 4.420 nan 0.000 0.219 157 P C 1.189 178.418 177.300 -0.118 0.000 1.146 157 P CA 1.239 64.280 63.100 -0.098 0.000 0.808 157 P CB -0.070 31.558 31.700 -0.119 0.000 0.779 158 A N -0.149 122.462 122.820 -0.349 0.000 1.821 158 A HA -0.151 4.171 4.320 0.004 0.000 0.215 158 A C 2.167 179.547 177.584 -0.340 0.000 1.214 158 A CA 1.344 53.104 52.037 -0.462 0.000 0.608 158 A CB -1.577 16.794 19.000 -1.048 0.000 0.862 158 A HN 0.045 nan 8.150 nan 0.000 0.448 159 I N -1.770 118.569 120.570 -0.385 0.000 2.236 159 I HA -0.260 3.912 4.170 0.004 0.000 0.249 159 I C 1.919 178.018 176.117 -0.030 0.000 1.102 159 I CA 1.498 62.684 61.300 -0.190 0.000 1.365 159 I CB -0.226 37.708 38.000 -0.110 0.000 1.051 159 I HN 0.392 nan 8.210 nan 0.000 0.420 160 F N 1.207 121.103 119.950 -0.090 0.000 2.676 160 F HA 0.045 4.575 4.527 0.004 0.000 0.300 160 F C 2.033 177.810 175.800 -0.038 0.000 1.160 160 F CA 0.091 58.092 58.000 0.001 0.000 1.401 160 F CB -0.271 38.825 39.000 0.160 0.000 1.037 160 F HN 0.020 nan 8.300 nan 0.000 0.522 161 Q N 0.084 119.885 119.800 0.001 0.000 1.990 161 Q HA -0.138 4.205 4.340 0.004 0.000 0.200 161 Q C 2.372 178.314 176.000 -0.097 0.000 0.980 161 Q CA 1.930 57.718 55.803 -0.025 0.000 0.832 161 Q CB -0.587 28.113 28.738 -0.063 0.000 0.897 161 Q HN 0.410 nan 8.270 nan 0.000 0.427 162 S N 0.914 116.527 115.700 -0.146 0.000 2.427 162 S HA -0.218 4.254 4.470 0.004 0.000 0.231 162 S C 2.106 176.547 174.600 -0.265 0.000 1.045 162 S CA 1.761 59.861 58.200 -0.167 0.000 1.154 162 S CB -0.857 62.248 63.200 -0.157 0.000 1.093 162 S HN 0.361 nan 8.310 nan 0.000 0.422 163 S N 1.381 116.805 115.700 -0.459 0.000 2.393 163 S HA -0.279 4.193 4.470 0.004 0.000 0.234 163 S C 1.873 176.149 174.600 -0.541 0.000 1.064 163 S CA 2.041 59.834 58.200 -0.678 0.000 1.088 163 S CB -0.554 61.804 63.200 -1.403 0.000 0.939 163 S HN 0.362 nan 8.310 nan 0.000 0.448 164 M N 2.021 121.413 119.600 -0.346 0.000 2.066 164 M HA -0.124 4.358 4.480 0.004 0.000 0.259 164 M C 2.444 178.677 176.300 -0.113 0.000 1.074 164 M CA 2.495 57.764 55.300 -0.051 0.000 1.114 164 M CB -1.711 30.993 32.600 0.173 0.000 1.306 164 M HN 0.535 nan 8.290 nan 0.000 0.411 165 T N -1.207 113.301 114.554 -0.077 0.000 2.649 165 T HA -0.284 4.069 4.350 0.004 0.000 0.268 165 T C 1.833 176.488 174.700 -0.076 0.000 1.036 165 T CA 2.067 64.136 62.100 -0.051 0.000 1.157 165 T CB -0.782 68.065 68.868 -0.035 0.000 0.861 165 T HN 0.469 nan 8.240 nan 0.000 0.445 166 K N 1.125 121.447 120.400 -0.129 0.000 1.969 166 K HA -0.028 4.295 4.320 0.004 0.000 0.223 166 K C 2.328 178.843 176.600 -0.141 0.000 1.048 166 K CA 1.987 58.204 56.287 -0.116 0.000 0.983 166 K CB -0.714 31.681 32.500 -0.176 0.000 0.738 166 K HN 0.342 nan 8.250 nan 0.000 0.446 167 I N 1.378 121.691 120.570 -0.428 0.000 2.244 167 I HA -0.396 3.776 4.170 0.004 0.000 0.252 167 I C 2.304 178.383 176.117 -0.064 0.000 1.062 167 I CA 1.536 62.492 61.300 -0.574 0.000 1.342 167 I CB -0.536 36.957 38.000 -0.844 0.000 1.031 167 I HN 0.237 nan 8.210 nan 0.000 0.433 168 L N -0.434 120.742 121.223 -0.079 0.000 2.102 168 L HA -0.116 4.227 4.340 0.004 0.000 0.202 168 L C 2.547 179.422 176.870 0.009 0.000 1.076 168 L CA 0.861 55.674 54.840 -0.045 0.000 0.761 168 L CB -0.684 41.359 42.059 -0.027 0.000 0.921 168 L HN 0.233 nan 8.230 nan 0.000 0.444 169 E N 0.437 120.655 120.200 0.030 0.000 2.257 169 E HA -0.314 4.038 4.350 0.004 0.000 0.229 169 E C -0.572 176.066 176.600 0.064 0.000 1.089 169 E CA 2.606 59.035 56.400 0.049 0.000 0.947 169 E CB -0.948 28.783 29.700 0.052 0.000 0.808 169 E HN 0.306 nan 8.360 nan 0.000 0.471 170 P HA -0.191 nan 4.420 nan 0.000 0.211 170 P C 1.246 178.574 177.300 0.046 0.000 1.181 170 P CA 1.489 64.660 63.100 0.118 0.000 0.929 170 P CB -0.355 31.518 31.700 0.289 0.000 0.789 171 F N -0.030 119.806 119.950 -0.190 0.000 2.120 171 F HA -0.257 4.272 4.527 0.004 0.000 0.300 171 F C 2.211 177.964 175.800 -0.079 0.000 1.095 171 F CA 1.540 59.440 58.000 -0.168 0.000 1.249 171 F CB -0.357 38.479 39.000 -0.274 0.000 0.995 171 F HN -0.247 nan 8.300 nan 0.000 0.480 172 R N 0.695 121.255 120.500 0.101 0.000 2.433 172 R HA -0.200 4.142 4.340 0.004 0.000 0.183 172 R C 0.957 177.244 176.300 -0.021 0.000 0.879 172 R CA 1.221 57.354 56.100 0.055 0.000 0.951 172 R CB -1.235 29.095 30.300 0.050 0.000 0.654 172 R HN -0.037 nan 8.270 nan 0.000 0.504 173 K N 1.771 122.165 120.400 -0.011 0.000 2.021 173 K HA -0.082 4.241 4.320 0.004 0.000 0.238 173 K C 0.565 177.135 176.600 -0.050 0.000 1.149 173 K CA 0.705 56.976 56.287 -0.027 0.000 1.105 173 K CB -0.479 32.017 32.500 -0.008 0.000 1.246 173 K HN 0.485 nan 8.250 nan 0.000 0.307 174 Q N 1.220 120.958 119.800 -0.103 0.000 1.374 174 Q HA 0.076 4.419 4.340 0.004 0.000 0.145 174 Q C -0.554 175.313 176.000 -0.222 0.000 0.627 174 Q CA 0.041 55.761 55.803 -0.138 0.000 0.641 174 Q CB -0.183 28.470 28.738 -0.142 0.000 1.126 174 Q HN 0.353 nan 8.270 nan 0.000 0.343 175 N N 0.149 118.691 118.700 -0.265 0.000 2.301 175 N HA 0.268 5.010 4.740 0.004 0.000 0.247 175 N C -2.407 173.024 175.510 -0.132 0.000 1.347 175 N CA -0.806 52.073 53.050 -0.286 0.000 0.844 175 N CB 1.343 39.453 38.487 -0.628 0.000 1.332 175 N HN 0.089 nan 8.380 nan 0.000 0.494 176 P HA -0.231 nan 4.420 nan 0.000 0.221 176 P C 0.461 177.752 177.300 -0.016 0.000 1.140 176 P CA 1.240 64.322 63.100 -0.031 0.000 0.797 176 P CB 0.126 31.809 31.700 -0.029 0.000 0.756 177 D N -0.721 119.665 120.400 -0.023 0.000 2.323 177 D HA 0.045 4.687 4.640 0.004 0.000 0.239 177 D C 0.158 176.469 176.300 0.019 0.000 1.129 177 D CA 0.219 54.214 54.000 -0.008 0.000 0.865 177 D CB -0.084 40.708 40.800 -0.013 0.000 0.913 177 D HN 0.195 nan 8.370 nan 0.000 0.517 178 I N 0.553 121.145 120.570 0.037 0.000 2.647 178 I HA 0.200 4.373 4.170 0.004 0.000 0.295 178 I C -0.433 175.737 176.117 0.089 0.000 1.078 178 I CA -1.072 60.282 61.300 0.091 0.000 1.048 178 I CB 2.619 40.718 38.000 0.165 0.000 1.239 178 I HN -0.357 nan 8.210 nan 0.000 0.421 179 V N 6.002 125.972 119.914 0.092 0.000 2.483 179 V HA 0.499 4.621 4.120 0.004 0.000 0.295 179 V C -0.439 175.735 176.094 0.133 0.000 1.035 179 V CA -0.565 61.783 62.300 0.080 0.000 0.896 179 V CB 1.716 33.560 31.823 0.035 0.000 0.986 179 V HN 0.385 nan 8.190 nan 0.000 0.447 180 I N 4.655 125.310 120.570 0.143 0.000 2.439 180 I HA 0.447 4.620 4.170 0.004 0.000 0.285 180 I C -0.799 175.485 176.117 0.278 0.000 1.021 180 I CA -0.305 61.105 61.300 0.184 0.000 1.091 180 I CB 1.449 39.530 38.000 0.135 0.000 1.242 180 I HN 0.680 nan 8.210 nan 0.000 0.439 181 Y N 5.562 125.969 120.300 0.178 0.000 2.485 181 Y HA 0.588 5.140 4.550 0.004 0.000 0.345 181 Y C -0.668 175.438 175.900 0.344 0.000 0.998 181 Y CA -0.750 57.492 58.100 0.237 0.000 1.059 181 Y CB 1.679 40.286 38.460 0.245 0.000 1.234 181 Y HN 0.516 nan 8.280 nan 0.000 0.461 182 Q N 5.724 125.482 119.800 -0.070 0.000 2.325 182 Q HA 0.221 4.563 4.340 0.004 0.000 0.270 182 Q C -2.396 173.436 176.000 -0.280 0.000 1.020 182 Q CA -0.816 54.927 55.803 -0.100 0.000 0.785 182 Q CB 1.662 30.404 28.738 0.007 0.000 1.259 182 Q HN 0.830 nan 8.270 nan 0.000 0.452 183 Y N 7.102 127.336 120.300 -0.109 0.000 2.447 183 Y HA 0.286 4.839 4.550 0.004 0.000 0.325 183 Y C 0.327 176.310 175.900 0.138 0.000 0.976 183 Y CA -0.211 57.861 58.100 -0.046 0.000 1.280 183 Y CB 0.445 38.903 38.460 -0.004 0.000 1.104 183 Y HN 0.957 nan 8.280 nan 0.000 0.486 184 M N 0.877 120.339 119.600 -0.230 0.000 7.319 184 M HA -0.429 4.053 4.480 0.004 0.000 0.321 184 M C 0.362 176.760 176.300 0.163 0.000 0.480 184 M CA 2.012 57.281 55.300 -0.051 0.000 1.311 184 M CB -0.912 31.676 32.600 -0.020 0.000 0.421 184 M HN 0.521 nan 8.290 nan 0.000 0.817 185 D N 1.413 121.953 120.400 0.234 0.000 2.392 185 D HA 0.083 4.725 4.640 0.004 0.000 0.228 185 D C -0.025 176.288 176.300 0.021 0.000 1.003 185 D CA 0.912 55.000 54.000 0.147 0.000 0.917 185 D CB -0.261 40.624 40.800 0.141 0.000 0.890 185 D HN 0.307 nan 8.370 nan 0.000 0.532 186 D N 0.064 120.515 120.400 0.086 0.000 2.299 186 D HA 0.417 5.059 4.640 0.004 0.000 0.243 186 D C -0.579 175.574 176.300 -0.245 0.000 0.982 186 D CA -0.644 53.287 54.000 -0.115 0.000 0.924 186 D CB 2.493 43.234 40.800 -0.098 0.000 1.238 186 D HN -0.138 nan 8.370 nan 0.000 0.484 187 L N 1.838 122.788 121.223 -0.455 0.000 2.406 187 L HA 0.305 4.647 4.340 0.004 0.000 0.272 187 L C -1.712 174.892 176.870 -0.442 0.000 0.980 187 L CA -0.580 54.078 54.840 -0.304 0.000 0.831 187 L CB 1.148 43.100 42.059 -0.178 0.000 1.253 187 L HN 0.235 nan 8.230 nan 0.000 0.406 188 Y N 4.234 124.578 120.300 0.073 0.000 2.335 188 Y HA 0.632 5.184 4.550 0.004 0.000 0.339 188 Y C -0.057 175.917 175.900 0.124 0.000 0.987 188 Y CA -0.956 57.215 58.100 0.118 0.000 1.140 188 Y CB 1.508 40.074 38.460 0.178 0.000 1.173 188 Y HN 0.226 nan 8.280 nan 0.000 0.486 189 V N 3.003 123.034 119.914 0.195 0.000 2.409 189 V HA 0.799 4.921 4.120 0.004 0.000 0.291 189 V C 0.241 176.481 176.094 0.243 0.000 1.020 189 V CA -0.804 61.603 62.300 0.178 0.000 0.848 189 V CB 1.426 33.301 31.823 0.087 0.000 0.990 189 V HN 0.941 nan 8.190 nan 0.000 0.430 190 G N 2.744 111.665 108.800 0.203 0.000 2.513 190 G HA2 0.742 4.704 3.960 0.004 0.000 0.317 190 G HA3 0.742 4.704 3.960 0.004 0.000 0.317 190 G C -0.585 174.383 174.900 0.113 0.000 1.277 190 G CA -0.305 44.878 45.100 0.138 0.000 0.955 190 G HN 0.965 nan 8.290 nan 0.000 0.484 191 S N 0.134 115.851 115.700 0.029 0.000 2.579 191 S HA 0.487 4.960 4.470 0.004 0.000 0.272 191 S C -0.558 173.997 174.600 -0.074 0.000 1.141 191 S CA -0.809 57.413 58.200 0.038 0.000 0.843 191 S CB 2.426 65.753 63.200 0.212 0.000 1.122 191 S HN 0.392 nan 8.310 nan 0.000 0.468 192 D N 0.442 120.821 120.400 -0.034 0.000 2.349 192 D HA 0.159 4.801 4.640 0.004 0.000 0.214 192 D C -0.117 176.165 176.300 -0.030 0.000 1.063 192 D CA 0.116 54.084 54.000 -0.053 0.000 0.847 192 D CB 0.089 40.864 40.800 -0.042 0.000 0.933 192 D HN 0.281 nan 8.370 nan 0.000 0.513 193 L N 2.668 123.897 121.223 0.010 0.000 2.559 193 L HA -0.008 4.334 4.340 0.004 0.000 0.274 193 L C 0.961 177.857 176.870 0.044 0.000 1.205 193 L CA -0.148 54.718 54.840 0.043 0.000 0.907 193 L CB -0.289 41.828 42.059 0.097 0.000 1.153 193 L HN 0.074 nan 8.230 nan 0.000 0.490 194 E N 2.494 122.713 120.200 0.032 0.000 2.508 194 E HA -0.140 4.212 4.350 0.004 0.000 0.266 194 E C 1.222 177.868 176.600 0.077 0.000 1.010 194 E CA -0.115 56.303 56.400 0.030 0.000 0.955 194 E CB 0.266 29.978 29.700 0.020 0.000 0.946 194 E HN 0.464 nan 8.360 nan 0.000 0.454 195 I N 3.399 124.014 120.570 0.075 0.000 2.231 195 I HA -0.296 3.877 4.170 0.004 0.000 0.251 195 I C 1.766 177.959 176.117 0.127 0.000 1.076 195 I CA 2.601 63.977 61.300 0.127 0.000 1.347 195 I CB -0.873 37.183 38.000 0.094 0.000 1.038 195 I HN 0.823 nan 8.210 nan 0.000 0.429 196 G N -1.214 107.637 108.800 0.085 0.000 2.484 196 G HA2 -0.294 3.669 3.960 0.004 0.000 0.215 196 G HA3 -0.294 3.669 3.960 0.004 0.000 0.215 196 G C 1.447 176.394 174.900 0.079 0.000 1.219 196 G CA 0.863 46.004 45.100 0.069 0.000 0.791 196 G HN 0.430 nan 8.290 nan 0.000 0.550 197 Q N -0.531 119.319 119.800 0.084 0.000 2.096 197 Q HA -0.076 4.266 4.340 0.004 0.000 0.204 197 Q C 2.196 178.269 176.000 0.122 0.000 0.982 197 Q CA 1.725 57.580 55.803 0.087 0.000 0.850 197 Q CB -0.550 28.234 28.738 0.076 0.000 0.901 197 Q HN 0.764 nan 8.270 nan 0.000 0.422 198 H N 0.475 119.579 119.070 0.056 0.000 2.267 198 H HA -0.035 4.523 4.556 0.004 0.000 0.297 198 H C 1.818 177.187 175.328 0.069 0.000 1.080 198 H CA 1.971 58.060 56.048 0.069 0.000 1.278 198 H CB 0.135 29.938 29.762 0.067 0.000 1.365 198 H HN 0.078 nan 8.280 nan 0.000 0.489 199 R N -0.900 119.597 120.500 -0.005 0.000 2.091 199 R HA -0.097 4.245 4.340 0.004 0.000 0.238 199 R C 2.338 178.607 176.300 -0.052 0.000 1.136 199 R CA 1.886 57.945 56.100 -0.068 0.000 0.959 199 R CB -0.295 30.020 30.300 0.025 0.000 0.856 199 R HN 0.386 nan 8.270 nan 0.000 0.437 200 T N 0.668 115.224 114.554 0.002 0.000 2.857 200 T HA -0.083 4.270 4.350 0.004 0.000 0.266 200 T C 1.652 176.376 174.700 0.040 0.000 1.048 200 T CA 1.046 63.158 62.100 0.021 0.000 1.139 200 T CB -0.041 68.850 68.868 0.038 0.000 0.874 200 T HN 0.015 nan 8.240 nan 0.000 0.455 201 K N 0.938 121.373 120.400 0.059 0.000 2.148 201 K HA 0.086 4.409 4.320 0.004 0.000 0.204 201 K C 1.996 178.670 176.600 0.124 0.000 1.050 201 K CA 0.676 57.061 56.287 0.162 0.000 0.942 201 K CB -0.493 32.125 32.500 0.198 0.000 0.724 201 K HN 0.236 nan 8.250 nan 0.000 0.446 202 I N 0.828 121.362 120.570 -0.060 0.000 2.163 202 I HA -0.194 3.978 4.170 0.004 0.000 0.240 202 I C 2.064 178.116 176.117 -0.108 0.000 1.081 202 I CA 1.247 62.453 61.300 -0.157 0.000 1.353 202 I CB -0.829 37.022 38.000 -0.249 0.000 1.054 202 I HN 0.286 nan 8.210 nan 0.000 0.407 203 E N 0.774 120.939 120.200 -0.059 0.000 2.209 203 E HA -0.257 4.096 4.350 0.004 0.000 0.196 203 E C 1.987 178.589 176.600 0.003 0.000 0.993 203 E CA 0.970 57.352 56.400 -0.029 0.000 0.819 203 E CB 0.002 29.695 29.700 -0.011 0.000 0.745 203 E HN 0.513 nan 8.360 nan 0.000 0.477 204 E N 0.031 120.257 120.200 0.043 0.000 2.072 204 E HA -0.136 4.216 4.350 0.004 0.000 0.190 204 E C 2.130 178.790 176.600 0.101 0.000 0.982 204 E CA 0.408 56.882 56.400 0.124 0.000 0.803 204 E CB -0.028 29.814 29.700 0.237 0.000 0.755 204 E HN 0.158 nan 8.360 nan 0.000 0.453 205 L N 1.230 122.386 121.223 -0.111 0.000 2.156 205 L HA -0.093 4.249 4.340 0.004 0.000 0.208 205 L C 2.189 178.966 176.870 -0.155 0.000 1.095 205 L CA 1.383 55.962 54.840 -0.434 0.000 0.770 205 L CB -0.625 40.775 42.059 -1.098 0.000 0.914 205 L HN 0.135 nan 8.230 nan 0.000 0.439 206 R N -0.135 120.299 120.500 -0.110 0.000 2.113 206 R HA -0.244 4.098 4.340 0.004 0.000 0.231 206 R C 2.241 178.549 176.300 0.014 0.000 1.129 206 R CA 2.398 58.465 56.100 -0.055 0.000 0.915 206 R CB -0.493 29.778 30.300 -0.048 0.000 0.837 206 R HN 0.500 nan 8.270 nan 0.000 0.430 207 Q N -0.932 118.887 119.800 0.031 0.000 2.197 207 Q HA -0.298 4.045 4.340 0.004 0.000 0.211 207 Q C 2.055 178.110 176.000 0.091 0.000 0.993 207 Q CA 2.105 57.939 55.803 0.052 0.000 0.883 207 Q CB -0.347 28.423 28.738 0.054 0.000 0.916 207 Q HN 0.532 nan 8.270 nan 0.000 0.418 208 H N 0.174 119.274 119.070 0.051 0.000 2.352 208 H HA -0.092 4.466 4.556 0.004 0.000 0.299 208 H C 1.801 177.248 175.328 0.199 0.000 1.097 208 H CA 1.504 57.626 56.048 0.123 0.000 1.311 208 H CB 0.062 29.894 29.762 0.117 0.000 1.377 208 H HN 0.128 nan 8.280 nan 0.000 0.504 209 L N -0.619 120.758 121.223 0.256 0.000 2.068 209 L HA -0.081 4.262 4.340 0.004 0.000 0.204 209 L C 2.495 179.472 176.870 0.177 0.000 1.076 209 L CA 0.786 55.760 54.840 0.223 0.000 0.753 209 L CB -0.354 41.753 42.059 0.080 0.000 0.910 209 L HN 0.285 nan 8.230 nan 0.000 0.439 210 L N 0.127 121.404 121.223 0.091 0.000 2.129 210 L HA -0.251 4.091 4.340 0.004 0.000 0.212 210 L C 2.757 179.657 176.870 0.051 0.000 1.087 210 L CA 1.374 56.247 54.840 0.055 0.000 0.757 210 L CB -0.212 41.861 42.059 0.024 0.000 0.896 210 L HN 0.138 nan 8.230 nan 0.000 0.434 211 R N -1.368 119.151 120.500 0.031 0.000 2.120 211 R HA -0.211 4.131 4.340 0.004 0.000 0.234 211 R C 1.841 178.084 176.300 -0.094 0.000 1.123 211 R CA 1.953 58.014 56.100 -0.066 0.000 0.975 211 R CB -0.522 29.687 30.300 -0.151 0.000 0.866 211 R HN 0.474 nan 8.270 nan 0.000 0.446 212 W N -0.953 120.308 121.300 -0.065 0.000 2.441 212 W HA 0.266 4.928 4.660 0.004 0.000 0.302 212 W C 0.985 177.506 176.519 0.005 0.000 1.191 212 W CA 1.557 58.886 57.345 -0.026 0.000 1.327 212 W CB 0.031 29.494 29.460 0.004 0.000 1.128 212 W HN 0.257 nan 8.180 nan 0.000 0.522 234 L N 2.012 122.980 121.223 -0.426 0.000 2.545 234 L HA 0.432 4.774 4.340 0.004 0.000 0.258 234 L C -1.448 175.033 176.870 -0.648 0.000 0.942 234 L CA -0.341 54.330 54.840 -0.282 0.000 0.855 234 L CB 1.698 43.775 42.059 0.030 0.000 1.374 234 L HN 0.485 nan 8.230 nan 0.000 0.411 235 H N 1.618 120.692 119.070 0.008 0.000 3.021 235 H HA 0.347 4.906 4.556 0.004 0.000 0.293 235 H C -2.644 172.224 175.328 -0.767 0.000 1.244 235 H CA -1.698 54.202 56.048 -0.247 0.000 1.596 235 H CB 1.458 31.154 29.762 -0.110 0.000 1.720 235 H HN 0.220 nan 8.280 nan 0.000 0.537 236 P HA -0.034 nan 4.420 nan 0.000 0.271 236 P C 0.897 177.780 177.300 -0.694 0.000 1.244 236 P CA 0.459 62.795 63.100 -1.272 0.000 0.793 236 P CB 0.856 32.091 31.700 -0.775 0.000 0.984 237 D N -0.779 119.321 120.400 -0.499 0.000 3.177 237 D HA -0.254 4.389 4.640 0.004 0.000 0.179 237 D C 1.167 177.401 176.300 -0.111 0.000 1.613 237 D CA 1.888 55.771 54.000 -0.195 0.000 2.105 237 D CB -1.450 39.258 40.800 -0.153 0.000 1.351 237 D HN 0.276 nan 8.370 nan 0.000 0.417 238 K N -0.454 119.828 120.400 -0.197 0.000 2.442 238 K HA -0.125 4.197 4.320 0.004 0.000 0.200 238 K C 0.010 176.735 176.600 0.208 0.000 1.045 238 K CA 1.047 57.327 56.287 -0.012 0.000 0.937 238 K CB -0.238 32.268 32.500 0.011 0.000 0.757 238 K HN 0.446 nan 8.250 nan 0.000 0.474 239 W N 2.375 123.720 121.300 0.074 0.000 2.295 239 W HA 0.189 4.852 4.660 0.004 0.000 0.333 239 W C 0.003 176.567 176.519 0.074 0.000 0.990 239 W CA -1.181 56.216 57.345 0.087 0.000 1.453 239 W CB -0.502 29.012 29.460 0.090 0.000 1.263 239 W HN -0.167 nan 8.180 nan 0.000 0.380 240 T N -1.194 113.522 114.554 0.270 0.000 2.779 240 T HA 0.455 4.807 4.350 0.004 0.000 0.280 240 T C -0.147 174.655 174.700 0.169 0.000 0.987 240 T CA -0.760 61.451 62.100 0.186 0.000 0.966 240 T CB 1.896 70.842 68.868 0.130 0.000 0.933 240 T HN 0.018 nan 8.240 nan 0.000 0.442 241 V N 4.671 124.682 119.914 0.161 0.000 2.583 241 V HA -0.018 4.105 4.120 0.004 0.000 0.302 241 V C 1.128 177.295 176.094 0.121 0.000 1.033 241 V CA 0.073 62.456 62.300 0.139 0.000 1.194 241 V CB -0.749 31.166 31.823 0.153 0.000 0.879 241 V HN 1.044 nan 8.190 nan 0.000 0.482 242 Q N 8.435 128.296 119.800 0.102 0.000 2.297 242 Q HA 0.400 4.742 4.340 0.004 0.000 0.267 242 Q C -2.196 173.854 176.000 0.084 0.000 1.006 242 Q CA -1.371 54.483 55.803 0.085 0.000 0.896 242 Q CB 0.654 29.434 28.738 0.070 0.000 1.186 242 Q HN 0.580 nan 8.270 nan 0.000 0.392 243 P HA 0.119 nan 4.420 nan 0.000 0.274 243 P C -0.547 176.736 177.300 -0.029 0.000 1.237 243 P CA -0.467 62.661 63.100 0.047 0.000 0.793 243 P CB 0.679 32.397 31.700 0.030 0.000 0.977 244 I N 2.173 122.701 120.570 -0.070 0.000 2.347 244 I HA 0.088 4.260 4.170 0.004 0.000 0.294 244 I C 0.863 176.827 176.117 -0.255 0.000 1.090 244 I CA -0.622 60.496 61.300 -0.303 0.000 1.314 244 I CB 0.185 37.892 38.000 -0.490 0.000 1.423 244 I HN 0.092 nan 8.210 nan 0.000 0.503 245 V N 8.597 128.371 119.914 -0.232 0.000 2.607 245 V HA 0.395 4.517 4.120 0.004 0.000 0.289 245 V C -0.055 175.946 176.094 -0.154 0.000 1.053 245 V CA -0.523 61.689 62.300 -0.147 0.000 0.996 245 V CB 1.722 33.488 31.823 -0.094 0.000 0.995 245 V HN 0.536 nan 8.190 nan 0.000 0.476 246 L N 8.696 129.873 121.223 -0.076 0.000 2.307 246 L HA 0.543 4.886 4.340 0.004 0.000 0.284 246 L C -1.892 174.997 176.870 0.032 0.000 1.023 246 L CA -1.696 53.136 54.840 -0.014 0.000 0.810 246 L CB 1.951 44.027 42.059 0.029 0.000 1.231 246 L HN 0.599 nan 8.230 nan 0.000 0.423 247 P HA 0.113 nan 4.420 nan 0.000 0.272 247 P C -0.991 176.367 177.300 0.097 0.000 1.223 247 P CA -0.320 62.796 63.100 0.027 0.000 0.784 247 P CB 1.198 32.881 31.700 -0.027 0.000 0.923 248 E N 2.228 122.437 120.200 0.015 0.000 2.155 248 E HA 0.277 4.630 4.350 0.004 0.000 0.264 248 E C -0.262 176.261 176.600 -0.129 0.000 0.886 248 E CA -0.608 55.830 56.400 0.063 0.000 0.752 248 E CB 1.611 31.355 29.700 0.072 0.000 1.133 248 E HN 0.321 nan 8.360 nan 0.000 0.414 249 K N 1.863 122.076 120.400 -0.312 0.000 2.238 249 K HA 0.351 4.673 4.320 0.004 0.000 0.239 249 K C 0.351 176.824 176.600 -0.212 0.000 0.987 249 K CA -0.728 55.228 56.287 -0.553 0.000 0.857 249 K CB 1.315 32.971 32.500 -1.406 0.000 1.154 249 K HN 0.266 nan 8.250 nan 0.000 0.439 250 D N 0.103 120.400 120.400 -0.171 0.000 2.277 250 D HA -0.022 4.620 4.640 0.004 0.000 0.209 250 D C 0.137 176.456 176.300 0.032 0.000 0.970 250 D CA 0.848 54.837 54.000 -0.019 0.000 0.874 250 D CB 0.534 41.316 40.800 -0.030 0.000 0.982 250 D HN 0.510 nan 8.370 nan 0.000 0.504 251 S N -0.722 114.927 115.700 -0.084 0.000 2.549 251 S HA 0.587 5.059 4.470 0.004 0.000 0.280 251 S C -1.402 173.119 174.600 -0.131 0.000 1.109 251 S CA -1.007 57.212 58.200 0.031 0.000 0.905 251 S CB 1.490 64.697 63.200 0.011 0.000 1.081 251 S HN 0.031 nan 8.310 nan 0.000 0.477 252 W N 1.346 122.643 121.300 -0.004 0.000 2.666 252 W HA 0.630 5.293 4.660 0.004 0.000 0.334 252 W C 0.283 176.800 176.519 -0.003 0.000 1.051 252 W CA -0.477 56.866 57.345 -0.003 0.000 1.224 252 W CB 1.790 31.249 29.460 -0.003 0.000 1.405 252 W HN 0.862 nan 8.180 nan 0.000 0.513 253 T N -1.982 112.670 114.554 0.163 0.000 2.943 253 T HA 0.338 4.691 4.350 0.004 0.000 0.284 253 T C 0.817 175.593 174.700 0.126 0.000 1.015 253 T CA -0.768 61.395 62.100 0.105 0.000 1.042 253 T CB 1.371 70.264 68.868 0.041 0.000 1.055 253 T HN 0.231 nan 8.240 nan 0.000 0.500 254 V N 1.817 121.783 119.914 0.087 0.000 2.317 254 V HA -0.275 3.847 4.120 0.004 0.000 0.251 254 V C 2.823 178.963 176.094 0.075 0.000 1.065 254 V CA 2.420 64.763 62.300 0.073 0.000 1.049 254 V CB -1.191 30.660 31.823 0.046 0.000 0.651 254 V HN 1.032 nan 8.190 nan 0.000 0.450 255 N N -0.112 118.626 118.700 0.063 0.000 2.058 255 N HA -0.220 4.522 4.740 0.004 0.000 0.191 255 N C 1.615 177.176 175.510 0.084 0.000 1.037 255 N CA 1.788 54.871 53.050 0.056 0.000 0.848 255 N CB -0.126 38.380 38.487 0.033 0.000 1.021 255 N HN 0.460 nan 8.380 nan 0.000 0.422 256 D N 1.187 121.649 120.400 0.104 0.000 2.126 256 D HA -0.180 4.462 4.640 0.004 0.000 0.190 256 D C 2.047 178.515 176.300 0.280 0.000 1.001 256 D CA 0.912 55.009 54.000 0.162 0.000 0.841 256 D CB -0.354 40.536 40.800 0.151 0.000 0.949 256 D HN 0.351 nan 8.370 nan 0.000 0.446 257 I N 0.664 121.404 120.570 0.283 0.000 2.286 257 I HA -0.205 3.967 4.170 0.004 0.000 0.248 257 I C 2.410 178.595 176.117 0.114 0.000 1.115 257 I CA 1.004 62.417 61.300 0.189 0.000 1.392 257 I CB -1.049 37.008 38.000 0.096 0.000 1.065 257 I HN 0.128 nan 8.210 nan 0.000 0.418 258 Q N 0.988 120.846 119.800 0.096 0.000 2.002 258 Q HA -0.232 4.110 4.340 0.004 0.000 0.204 258 Q C 2.316 178.361 176.000 0.076 0.000 0.988 258 Q CA 1.933 57.776 55.803 0.068 0.000 0.843 258 Q CB -0.028 28.743 28.738 0.054 0.000 0.908 258 Q HN 0.392 nan 8.270 nan 0.000 0.420 259 K N 0.123 120.573 120.400 0.083 0.000 2.020 259 K HA -0.231 4.092 4.320 0.004 0.000 0.212 259 K C 2.080 178.744 176.600 0.107 0.000 1.050 259 K CA 1.440 57.775 56.287 0.079 0.000 0.929 259 K CB -0.348 32.193 32.500 0.069 0.000 0.714 259 K HN 0.097 nan 8.250 nan 0.000 0.443 260 L N 0.831 122.141 121.223 0.144 0.000 1.989 260 L HA -0.201 4.141 4.340 0.004 0.000 0.211 260 L C 2.052 178.997 176.870 0.126 0.000 1.071 260 L CA 1.565 56.502 54.840 0.161 0.000 0.749 260 L CB -0.423 41.760 42.059 0.206 0.000 0.890 260 L HN -0.043 nan 8.230 nan 0.000 0.431 261 V N 0.082 120.047 119.914 0.086 0.000 2.469 261 V HA -0.233 3.889 4.120 0.004 0.000 0.251 261 V C 2.551 178.690 176.094 0.075 0.000 1.064 261 V CA 1.672 64.008 62.300 0.060 0.000 1.066 261 V CB -1.503 30.339 31.823 0.032 0.000 0.667 261 V HN 0.680 nan 8.190 nan 0.000 0.461 262 G N -0.186 108.664 108.800 0.083 0.000 2.421 262 G HA2 -0.245 3.717 3.960 0.004 0.000 0.216 262 G HA3 -0.245 3.717 3.960 0.004 0.000 0.216 262 G C 1.664 176.636 174.900 0.121 0.000 1.171 262 G CA 0.886 46.034 45.100 0.081 0.000 0.775 262 G HN 0.468 nan 8.290 nan 0.000 0.543 263 K N -0.071 120.435 120.400 0.176 0.000 2.026 263 K HA 0.073 4.396 4.320 0.004 0.000 0.208 263 K C 2.527 179.303 176.600 0.294 0.000 1.048 263 K CA 0.866 57.351 56.287 0.331 0.000 0.929 263 K CB -0.335 32.450 32.500 0.474 0.000 0.713 263 K HN 0.246 nan 8.250 nan 0.000 0.439 264 L N 1.005 122.379 121.223 0.251 0.000 1.989 264 L HA -0.251 4.091 4.340 0.004 0.000 0.211 264 L C 2.366 179.240 176.870 0.007 0.000 1.071 264 L CA 1.432 56.359 54.840 0.144 0.000 0.749 264 L CB -0.766 41.356 42.059 0.106 0.000 0.890 264 L HN 0.277 nan 8.230 nan 0.000 0.431 265 N N -0.276 118.439 118.700 0.025 0.000 2.049 265 N HA -0.317 4.426 4.740 0.004 0.000 0.198 265 N C 1.653 177.120 175.510 -0.072 0.000 1.030 265 N CA 2.178 55.218 53.050 -0.018 0.000 0.870 265 N CB -0.477 38.020 38.487 0.018 0.000 1.045 265 N HN 0.401 nan 8.380 nan 0.000 0.434 266 W N 0.767 121.914 121.300 -0.256 0.000 2.358 266 W HA 0.018 4.681 4.660 0.005 0.000 0.303 266 W C 2.260 178.418 176.519 -0.602 0.000 1.208 266 W CA 2.140 59.261 57.345 -0.374 0.000 1.274 266 W CB -0.630 28.628 29.460 -0.336 0.000 1.138 266 W HN 0.200 nan 8.180 nan 0.000 0.515 267 A N -0.007 122.495 122.820 -0.530 0.000 2.121 267 A HA -0.155 4.167 4.320 0.004 0.000 0.218 267 A C 1.995 179.299 177.584 -0.466 0.000 1.154 267 A CA 1.858 53.414 52.037 -0.802 0.000 0.679 267 A CB -1.372 17.133 19.000 -0.825 0.000 0.795 267 A HN 0.378 nan 8.150 nan 0.000 0.458 268 S N -0.272 115.212 115.700 -0.360 0.000 2.469 268 S HA -0.228 4.244 4.470 0.004 0.000 0.238 268 S C 1.644 176.004 174.600 -0.400 0.000 0.998 268 S CA 1.250 59.294 58.200 -0.260 0.000 0.957 268 S CB -0.502 62.578 63.200 -0.200 0.000 0.764 268 S HN 0.723 nan 8.310 nan 0.000 0.514 269 Q N 0.335 119.717 119.800 -0.697 0.000 2.224 269 Q HA 0.129 4.472 4.340 0.004 0.000 0.203 269 Q C 1.845 177.363 176.000 -0.804 0.000 0.970 269 Q CA 1.360 56.593 55.803 -0.950 0.000 0.865 269 Q CB -0.284 27.389 28.738 -1.776 0.000 0.922 269 Q HN 0.672 nan 8.270 nan 0.000 0.445 270 I N -1.756 118.414 120.570 -0.666 0.000 3.039 270 I HA -0.046 4.126 4.170 0.004 0.000 0.270 270 I C -0.092 175.677 176.117 -0.580 0.000 1.150 270 I CA 0.302 61.266 61.300 -0.561 0.000 1.448 270 I CB 0.556 38.245 38.000 -0.518 0.000 1.197 270 I HN 0.012 nan 8.210 nan 0.000 0.450 271 Y N 0.950 121.122 120.300 -0.214 0.000 2.555 271 Y HA 0.330 4.882 4.550 0.004 0.000 0.326 271 Y C -2.029 173.777 175.900 -0.157 0.000 0.984 271 Y CA -2.212 55.800 58.100 -0.147 0.000 1.298 271 Y CB 0.451 38.858 38.460 -0.088 0.000 1.094 271 Y HN -0.104 nan 8.280 nan 0.000 0.500 272 P HA -0.105 nan 4.420 nan 0.000 0.228 272 P C 1.611 178.895 177.300 -0.027 0.000 1.151 272 P CA 1.258 64.317 63.100 -0.068 0.000 0.770 272 P CB 0.409 32.060 31.700 -0.082 0.000 0.786 273 G N -0.103 108.706 108.800 0.016 0.000 2.422 273 G HA2 -0.135 3.827 3.960 0.004 0.000 0.218 273 G HA3 -0.135 3.827 3.960 0.004 0.000 0.218 273 G C 0.655 175.549 174.900 -0.010 0.000 1.140 273 G CA -0.039 45.065 45.100 0.006 0.000 0.775 273 G HN 0.247 nan 8.290 nan 0.000 0.545 274 I N 1.057 121.625 120.570 -0.003 0.000 2.668 274 I HA 0.087 4.259 4.170 0.004 0.000 0.285 274 I C 0.349 176.447 176.117 -0.031 0.000 1.168 274 I CA 0.505 61.794 61.300 -0.019 0.000 1.424 274 I CB 0.651 38.649 38.000 -0.004 0.000 1.377 274 I HN -0.014 nan 8.210 nan 0.000 0.560 275 K N 4.494 124.876 120.400 -0.031 0.000 2.267 275 K HA 0.511 4.833 4.320 0.004 0.000 0.246 275 K C -0.062 176.518 176.600 -0.034 0.000 0.954 275 K CA -0.552 55.715 56.287 -0.035 0.000 0.824 275 K CB 2.698 35.178 32.500 -0.034 0.000 1.167 275 K HN 0.338 nan 8.250 nan 0.000 0.431 276 V N 3.152 123.045 119.914 -0.034 0.000 3.392 276 V HA 0.095 4.217 4.120 0.004 0.000 0.294 276 V C 1.230 177.302 176.094 -0.035 0.000 1.561 276 V CA 0.182 62.463 62.300 -0.033 0.000 1.056 276 V CB 0.021 31.831 31.823 -0.021 0.000 0.882 276 V HN 0.702 nan 8.190 nan 0.000 0.440 277 R N -0.175 120.304 120.500 -0.035 0.000 2.083 277 R HA -0.165 4.177 4.340 0.004 0.000 0.237 277 R C 2.127 178.404 176.300 -0.038 0.000 1.137 277 R CA 1.923 58.003 56.100 -0.033 0.000 0.951 277 R CB -0.125 30.156 30.300 -0.030 0.000 0.851 277 R HN 0.413 nan 8.270 nan 0.000 0.434 278 Q N 0.407 120.180 119.800 -0.045 0.000 2.234 278 Q HA -0.117 4.226 4.340 0.004 0.000 0.206 278 Q C 2.112 178.074 176.000 -0.065 0.000 0.980 278 Q CA 1.345 57.116 55.803 -0.053 0.000 0.869 278 Q CB -0.072 28.630 28.738 -0.060 0.000 0.912 278 Q HN 0.414 nan 8.270 nan 0.000 0.436 279 L N -1.447 119.734 121.223 -0.070 0.000 2.168 279 L HA -0.062 4.280 4.340 0.004 0.000 0.203 279 L C 2.509 179.349 176.870 -0.050 0.000 1.078 279 L CA 0.345 55.136 54.840 -0.081 0.000 0.780 279 L CB -0.524 41.477 42.059 -0.095 0.000 0.939 279 L HN 0.125 nan 8.230 nan 0.000 0.451 280 C N 0.432 119.710 119.300 -0.036 0.000 2.403 280 C HA -0.181 4.281 4.460 0.004 0.000 0.279 280 C C 2.856 177.833 174.990 -0.021 0.000 1.269 280 C CA 1.009 60.014 59.018 -0.022 0.000 1.774 280 C CB -0.733 26.996 27.740 -0.019 0.000 1.993 280 C HN 0.402 nan 8.230 nan 0.000 0.496 281 K N 0.316 120.699 120.400 -0.028 0.000 2.057 281 K HA -0.087 4.235 4.320 0.004 0.000 0.207 281 K C 1.747 178.334 176.600 -0.022 0.000 1.049 281 K CA 1.167 57.440 56.287 -0.024 0.000 0.931 281 K CB -0.260 32.223 32.500 -0.028 0.000 0.714 281 K HN 0.513 nan 8.250 nan 0.000 0.440 282 L N 0.552 121.757 121.223 -0.030 0.000 2.265 282 L HA -0.159 4.184 4.340 0.004 0.000 0.215 282 L C 1.441 178.306 176.870 -0.009 0.000 1.117 282 L CA 0.441 55.266 54.840 -0.025 0.000 0.782 282 L CB -0.227 41.806 42.059 -0.043 0.000 0.914 282 L HN 0.117 nan 8.230 nan 0.000 0.441 283 L N -0.584 120.635 121.223 -0.008 0.000 2.611 283 L HA 0.131 4.473 4.340 0.004 0.000 0.229 283 L C 0.983 177.855 176.870 0.003 0.000 1.137 283 L CA 0.513 55.355 54.840 0.003 0.000 0.901 283 L CB -0.506 41.557 42.059 0.007 0.000 1.098 283 L HN 0.027 nan 8.230 nan 0.000 0.456 284 R N 0.516 121.015 120.500 -0.002 0.000 2.316 284 R HA 0.504 4.846 4.340 0.004 0.000 0.314 284 R C 0.216 176.517 176.300 0.002 0.000 1.069 284 R CA 0.382 56.482 56.100 -0.001 0.000 0.959 284 R CB 0.273 30.570 30.300 -0.004 0.000 0.987 284 R HN 0.246 nan 8.270 nan 0.000 0.446 285 G N 1.006 109.808 108.800 0.003 0.000 2.453 285 G HA2 -0.176 3.786 3.960 0.004 0.000 0.665 285 G HA3 -0.176 3.786 3.960 0.004 0.000 0.665 285 G C -0.257 174.647 174.900 0.007 0.000 1.411 285 G CA -0.830 44.273 45.100 0.005 0.000 0.889 285 G HN 0.474 nan 8.290 nan 0.000 0.651 286 T N 0.117 114.675 114.554 0.007 0.000 4.104 286 T HA 0.474 4.826 4.350 0.004 0.000 0.285 286 T C 0.614 175.319 174.700 0.009 0.000 1.346 286 T CA -0.271 61.834 62.100 0.008 0.000 1.158 286 T CB -0.068 68.804 68.868 0.007 0.000 1.290 286 T HN 0.612 nan 8.240 nan 0.000 0.975 287 K N 1.347 121.754 120.400 0.012 0.000 2.098 287 K HA 0.658 4.980 4.320 0.004 0.000 0.244 287 K C 0.116 176.724 176.600 0.015 0.000 1.014 287 K CA -0.887 55.408 56.287 0.014 0.000 0.917 287 K CB 0.865 33.375 32.500 0.017 0.000 1.072 287 K HN 0.465 nan 8.250 nan 0.000 0.477 288 A N 1.659 124.488 122.820 0.015 0.000 2.309 288 A HA 0.185 4.508 4.320 0.004 0.000 0.290 288 A C 1.074 178.669 177.584 0.019 0.000 1.206 288 A CA -0.537 51.509 52.037 0.014 0.000 0.850 288 A CB 0.075 19.082 19.000 0.012 0.000 1.118 288 A HN 0.607 nan 8.150 nan 0.000 0.523 289 L N 2.691 123.925 121.223 0.018 0.000 2.171 289 L HA -0.258 4.084 4.340 0.004 0.000 0.216 289 L C 2.810 179.693 176.870 0.023 0.000 1.084 289 L CA 2.835 57.688 54.840 0.022 0.000 0.771 289 L CB -1.213 40.857 42.059 0.018 0.000 0.890 289 L HN 0.904 nan 8.230 nan 0.000 0.437 290 T N -4.224 110.340 114.554 0.016 0.000 3.043 290 T HA -0.048 4.305 4.350 0.004 0.000 0.263 290 T C 0.894 175.605 174.700 0.018 0.000 1.094 290 T CA -0.204 61.904 62.100 0.013 0.000 1.127 290 T CB -0.354 68.518 68.868 0.006 0.000 0.905 290 T HN 0.366 nan 8.240 nan 0.000 0.490 291 E N 1.517 121.731 120.200 0.022 0.000 2.502 291 E HA 0.145 4.497 4.350 0.004 0.000 0.261 291 E C -0.692 175.931 176.600 0.037 0.000 0.974 291 E CA -0.310 56.105 56.400 0.025 0.000 0.936 291 E CB 0.521 30.236 29.700 0.024 0.000 0.926 291 E HN 0.148 nan 8.360 nan 0.000 0.459 292 V N 6.130 126.066 119.914 0.037 0.000 2.607 292 V HA 0.308 4.430 4.120 0.004 0.000 0.289 292 V C 0.417 176.550 176.094 0.066 0.000 1.053 292 V CA -0.118 62.215 62.300 0.055 0.000 0.996 292 V CB 0.963 32.812 31.823 0.044 0.000 0.995 292 V HN 0.538 nan 8.190 nan 0.000 0.476 293 I N 5.650 126.280 120.570 0.100 0.000 2.619 293 I HA 0.454 4.627 4.170 0.004 0.000 0.292 293 I C -2.551 173.628 176.117 0.104 0.000 1.100 293 I CA -1.774 59.577 61.300 0.085 0.000 1.043 293 I CB 3.007 41.048 38.000 0.069 0.000 1.239 293 I HN 0.482 nan 8.210 nan 0.000 0.420 294 P HA 0.401 nan 4.420 nan 0.000 0.287 294 P C -1.315 175.982 177.300 -0.004 0.000 1.270 294 P CA -0.626 62.504 63.100 0.050 0.000 0.844 294 P CB 1.664 33.385 31.700 0.036 0.000 1.068 295 L N 2.156 123.356 121.223 -0.039 0.000 2.292 295 L HA 0.316 4.659 4.340 0.004 0.000 0.284 295 L C 1.283 178.113 176.870 -0.068 0.000 1.065 295 L CA 0.128 54.907 54.840 -0.102 0.000 0.806 295 L CB 0.407 42.348 42.059 -0.196 0.000 1.175 295 L HN 0.452 nan 8.230 nan 0.000 0.431 296 T N -1.271 113.243 114.554 -0.066 0.000 2.903 296 T HA 0.055 4.408 4.350 0.004 0.000 0.314 296 T C 1.054 175.722 174.700 -0.054 0.000 1.078 296 T CA -0.524 61.547 62.100 -0.048 0.000 1.114 296 T CB 0.770 69.611 68.868 -0.045 0.000 0.987 296 T HN 0.578 nan 8.240 nan 0.000 0.548 297 E N 0.693 120.870 120.200 -0.038 0.000 2.209 297 E HA -0.133 4.219 4.350 0.004 0.000 0.196 297 E C 1.856 178.429 176.600 -0.044 0.000 0.993 297 E CA 1.268 57.646 56.400 -0.037 0.000 0.819 297 E CB -0.203 29.482 29.700 -0.025 0.000 0.745 297 E HN 0.775 nan 8.360 nan 0.000 0.477 298 E N -0.406 119.767 120.200 -0.045 0.000 2.047 298 E HA -0.041 4.311 4.350 0.004 0.000 0.191 298 E C 1.889 178.452 176.600 -0.062 0.000 0.987 298 E CA 1.262 57.634 56.400 -0.046 0.000 0.799 298 E CB -0.509 29.167 29.700 -0.040 0.000 0.752 298 E HN 0.316 nan 8.360 nan 0.000 0.449 299 A N 1.236 124.008 122.820 -0.079 0.000 1.969 299 A HA -0.181 4.141 4.320 0.004 0.000 0.218 299 A C 1.937 179.442 177.584 -0.132 0.000 1.169 299 A CA 1.249 53.219 52.037 -0.111 0.000 0.635 299 A CB -0.335 18.584 19.000 -0.135 0.000 0.810 299 A HN 0.078 nan 8.150 nan 0.000 0.445 300 E N -0.528 119.604 120.200 -0.114 0.000 2.110 300 E HA -0.189 4.163 4.350 0.004 0.000 0.193 300 E C 1.965 178.518 176.600 -0.079 0.000 0.988 300 E CA 1.355 57.693 56.400 -0.104 0.000 0.804 300 E CB -0.347 29.312 29.700 -0.068 0.000 0.745 300 E HN 0.571 nan 8.360 nan 0.000 0.458 301 L N 1.468 122.652 121.223 -0.064 0.000 2.007 301 L HA -0.107 4.235 4.340 0.004 0.000 0.205 301 L C 2.398 179.236 176.870 -0.055 0.000 1.073 301 L CA 2.114 56.924 54.840 -0.049 0.000 0.744 301 L CB -0.682 41.353 42.059 -0.039 0.000 0.898 301 L HN 0.032 nan 8.230 nan 0.000 0.435 302 E N -0.465 119.698 120.200 -0.062 0.000 2.147 302 E HA -0.298 4.055 4.350 0.004 0.000 0.199 302 E C 2.242 178.801 176.600 -0.068 0.000 1.005 302 E CA 2.064 58.428 56.400 -0.061 0.000 0.810 302 E CB -0.344 29.316 29.700 -0.066 0.000 0.736 302 E HN 0.624 nan 8.360 nan 0.000 0.460 303 L N -0.074 121.095 121.223 -0.090 0.000 2.007 303 L HA -0.078 4.264 4.340 0.004 0.000 0.205 303 L C 2.540 179.373 176.870 -0.062 0.000 1.073 303 L CA 1.382 56.165 54.840 -0.095 0.000 0.744 303 L CB -0.463 41.501 42.059 -0.159 0.000 0.898 303 L HN 0.275 nan 8.230 nan 0.000 0.435 304 A N -0.350 122.437 122.820 -0.055 0.000 1.917 304 A HA -0.332 3.991 4.320 0.004 0.000 0.219 304 A C 2.134 179.697 177.584 -0.036 0.000 1.182 304 A CA 2.216 54.232 52.037 -0.036 0.000 0.633 304 A CB -0.756 18.226 19.000 -0.030 0.000 0.819 304 A HN 0.626 nan 8.150 nan 0.000 0.448 305 E N -0.273 119.904 120.200 -0.040 0.000 2.051 305 E HA -0.211 4.142 4.350 0.004 0.000 0.192 305 E C 1.904 178.475 176.600 -0.049 0.000 0.991 305 E CA 1.294 57.671 56.400 -0.039 0.000 0.799 305 E CB -0.111 29.567 29.700 -0.036 0.000 0.748 305 E HN 0.608 nan 8.360 nan 0.000 0.449 306 N N 0.600 119.270 118.700 -0.051 0.000 2.043 306 N HA -0.168 4.574 4.740 0.004 0.000 0.193 306 N C 1.807 177.271 175.510 -0.076 0.000 1.037 306 N CA 1.149 54.163 53.050 -0.060 0.000 0.851 306 N CB -0.334 38.131 38.487 -0.036 0.000 1.027 306 N HN 0.168 nan 8.380 nan 0.000 0.422 307 R N 1.039 121.508 120.500 -0.053 0.000 2.134 307 R HA -0.155 4.187 4.340 0.004 0.000 0.248 307 R C 1.960 178.217 176.300 -0.072 0.000 1.143 307 R CA 1.271 57.340 56.100 -0.051 0.000 0.957 307 R CB -0.220 30.064 30.300 -0.027 0.000 0.867 307 R HN 0.330 nan 8.270 nan 0.000 0.441 308 E N 0.696 120.859 120.200 -0.062 0.000 2.023 308 E HA -0.199 4.153 4.350 0.004 0.000 0.196 308 E C 2.135 178.675 176.600 -0.100 0.000 1.003 308 E CA 1.335 57.700 56.400 -0.060 0.000 0.809 308 E CB -0.293 29.384 29.700 -0.039 0.000 0.755 308 E HN 0.375 nan 8.360 nan 0.000 0.449 309 I N 1.074 121.562 120.570 -0.136 0.000 2.145 309 I HA -0.320 3.853 4.170 0.004 0.000 0.244 309 I C 2.376 178.233 176.117 -0.433 0.000 1.075 309 I CA 1.228 62.390 61.300 -0.230 0.000 1.332 309 I CB -0.457 37.402 38.000 -0.234 0.000 1.033 309 I HN 0.073 nan 8.210 nan 0.000 0.410 310 L N 0.254 121.224 121.223 -0.422 0.000 2.551 310 L HA -0.110 4.232 4.340 0.004 0.000 0.228 310 L C 2.153 178.908 176.870 -0.191 0.000 1.153 310 L CA 0.637 55.211 54.840 -0.443 0.000 0.851 310 L CB -0.563 41.353 42.059 -0.238 0.000 0.959 310 L HN 0.174 nan 8.230 nan 0.000 0.451 311 K N 0.255 120.580 120.400 -0.125 0.000 2.442 311 K HA -0.014 4.309 4.320 0.004 0.000 0.198 311 K C 0.024 176.630 176.600 0.010 0.000 1.042 311 K CA 0.757 57.020 56.287 -0.041 0.000 0.958 311 K CB 0.232 32.716 32.500 -0.026 0.000 0.766 311 K HN 0.391 nan 8.250 nan 0.000 0.474 312 E N -0.228 119.986 120.200 0.023 0.000 2.383 312 E HA 0.235 4.587 4.350 0.004 0.000 0.275 312 E C -2.731 173.996 176.600 0.213 0.000 0.918 312 E CA -2.315 54.149 56.400 0.105 0.000 0.764 312 E CB 2.058 31.822 29.700 0.107 0.000 1.252 312 E HN -0.097 nan 8.360 nan 0.000 0.449 313 P HA -0.011 nan 4.420 nan 0.000 0.271 313 P C 0.036 177.428 177.300 0.152 0.000 1.216 313 P CA -0.249 62.990 63.100 0.231 0.000 0.776 313 P CB 0.828 32.630 31.700 0.170 0.000 0.881 314 V N 4.916 124.822 119.914 -0.013 0.000 2.814 314 V HA -0.078 4.044 4.120 0.004 0.000 0.307 314 V C 0.500 176.553 176.094 -0.068 0.000 1.089 314 V CA 0.306 62.486 62.300 -0.200 0.000 1.212 314 V CB -0.777 30.749 31.823 -0.495 0.000 0.912 314 V HN 0.527 nan 8.190 nan 0.000 0.497 315 H N 4.732 123.775 119.070 -0.044 0.000 2.690 315 H HA 0.471 5.029 4.556 0.004 0.000 0.365 315 H C 1.327 176.554 175.328 -0.168 0.000 1.142 315 H CA 0.053 56.058 56.048 -0.072 0.000 1.417 315 H CB 0.823 30.578 29.762 -0.013 0.000 1.446 315 H HN 1.136 nan 8.280 nan 0.000 0.599 316 G N 0.867 109.558 108.800 -0.181 0.000 2.157 316 G HA2 -0.282 3.681 3.960 0.004 0.000 0.239 316 G HA3 -0.282 3.681 3.960 0.004 0.000 0.239 316 G C 0.070 174.608 174.900 -0.604 0.000 0.982 316 G CA 0.182 45.050 45.100 -0.386 0.000 0.650 316 G HN 0.691 nan 8.290 nan 0.000 0.527 317 V N -1.426 118.140 119.914 -0.581 0.000 2.334 317 V HA 0.800 4.922 4.120 0.004 0.000 0.267 317 V C -0.360 175.513 176.094 -0.369 0.000 1.040 317 V CA -1.623 60.468 62.300 -0.347 0.000 0.866 317 V CB 0.077 31.825 31.823 -0.125 0.000 1.019 317 V HN 0.271 nan 8.190 nan 0.000 0.468 318 Y N 3.512 123.865 120.300 0.088 0.000 2.409 318 Y HA 0.452 5.004 4.550 0.004 0.000 0.343 318 Y C -0.181 175.789 175.900 0.117 0.000 0.973 318 Y CA -1.910 56.262 58.100 0.120 0.000 1.064 318 Y CB 1.685 40.194 38.460 0.082 0.000 1.207 318 Y HN 0.757 nan 8.280 nan 0.000 0.452 319 Y N 3.674 124.116 120.300 0.237 0.000 2.650 319 Y HA 0.066 4.618 4.550 0.004 0.000 0.342 319 Y C 0.104 176.040 175.900 0.059 0.000 1.110 319 Y CA 0.000 58.149 58.100 0.081 0.000 1.438 319 Y CB 0.245 38.818 38.460 0.188 0.000 1.181 319 Y HN 0.573 nan 8.280 nan 0.000 0.526 320 D N 9.253 129.324 120.400 -0.548 0.000 2.411 320 D HA 0.190 4.832 4.640 0.004 0.000 0.225 320 D C -1.992 173.754 176.300 -0.924 0.000 1.156 320 D CA -2.443 51.249 54.000 -0.514 0.000 0.874 320 D CB 1.736 42.373 40.800 -0.272 0.000 1.034 320 D HN 0.386 nan 8.370 nan 0.000 0.502 321 P HA -0.134 nan 4.420 nan 0.000 0.219 321 P C 1.087 178.220 177.300 -0.279 0.000 1.146 321 P CA 0.984 63.735 63.100 -0.582 0.000 0.808 321 P CB 0.156 31.796 31.700 -0.100 0.000 0.779 322 S N -2.628 112.936 115.700 -0.227 0.000 2.603 322 S HA 0.098 4.570 4.470 0.004 0.000 0.220 322 S C 0.696 175.209 174.600 -0.144 0.000 0.967 322 S CA 0.153 58.270 58.200 -0.138 0.000 0.920 322 S CB -0.551 62.588 63.200 -0.101 0.000 0.773 322 S HN 0.059 nan 8.310 nan 0.000 0.529 323 K N 1.233 121.511 120.400 -0.204 0.000 2.328 323 K HA 0.361 4.683 4.320 0.004 0.000 0.246 323 K C -1.379 175.117 176.600 -0.174 0.000 0.955 323 K CA -0.866 55.318 56.287 -0.171 0.000 0.817 323 K CB 1.027 33.426 32.500 -0.169 0.000 1.208 323 K HN 0.068 nan 8.250 nan 0.000 0.432 324 D N 1.829 122.142 120.400 -0.145 0.000 2.455 324 D HA 0.013 4.655 4.640 0.004 0.000 0.241 324 D C -0.368 175.805 176.300 -0.212 0.000 1.138 324 D CA 0.045 53.953 54.000 -0.154 0.000 0.877 324 D CB 0.552 41.268 40.800 -0.140 0.000 1.187 324 D HN 0.091 nan 8.370 nan 0.000 0.451 325 L N 3.387 124.472 121.223 -0.231 0.000 2.292 325 L HA 0.386 4.728 4.340 0.004 0.000 0.284 325 L C -0.294 176.322 176.870 -0.424 0.000 1.065 325 L CA -0.129 54.513 54.840 -0.330 0.000 0.806 325 L CB 0.737 42.610 42.059 -0.309 0.000 1.175 325 L HN 0.271 nan 8.230 nan 0.000 0.431 326 I N 3.716 123.929 120.570 -0.594 0.000 2.569 326 I HA 0.665 4.837 4.170 0.004 0.000 0.296 326 I C -0.391 175.270 176.117 -0.761 0.000 1.028 326 I CA -0.828 60.033 61.300 -0.732 0.000 1.082 326 I CB 1.968 39.387 38.000 -0.968 0.000 1.264 326 I HN 0.650 nan 8.210 nan 0.000 0.429 327 A N 4.771 127.191 122.820 -0.667 0.000 2.318 327 A HA 0.645 4.967 4.320 0.004 0.000 0.317 327 A C -0.796 176.651 177.584 -0.229 0.000 1.159 327 A CA -0.458 51.278 52.037 -0.503 0.000 0.799 327 A CB 1.254 19.690 19.000 -0.940 0.000 1.194 327 A HN 0.784 nan 8.150 nan 0.000 0.479 328 E N 2.364 122.561 120.200 -0.004 0.000 2.187 328 E HA 0.655 5.007 4.350 0.004 0.000 0.268 328 E C -1.315 175.375 176.600 0.150 0.000 0.896 328 E CA -0.424 56.032 56.400 0.094 0.000 0.766 328 E CB 1.223 31.029 29.700 0.176 0.000 1.142 328 E HN 0.652 nan 8.360 nan 0.000 0.408 329 I N 3.019 123.694 120.570 0.174 0.000 2.530 329 I HA 0.330 4.502 4.170 0.004 0.000 0.297 329 I C -0.863 175.405 176.117 0.252 0.000 1.011 329 I CA -0.991 60.457 61.300 0.246 0.000 1.107 329 I CB 1.989 40.140 38.000 0.252 0.000 1.285 329 I HN 0.425 nan 8.210 nan 0.000 0.436 330 Q N 4.021 123.993 119.800 0.287 0.000 2.323 330 Q HA 0.350 4.692 4.340 0.004 0.000 0.271 330 Q C -0.812 175.302 176.000 0.191 0.000 1.048 330 Q CA -0.798 55.134 55.803 0.214 0.000 0.792 330 Q CB 2.398 31.219 28.738 0.137 0.000 1.280 330 Q HN 0.352 nan 8.270 nan 0.000 0.441 331 K N 2.042 122.441 120.400 -0.001 0.000 2.349 331 K HA 0.065 4.388 4.320 0.004 0.000 0.289 331 K C 0.057 176.437 176.600 -0.366 0.000 1.064 331 K CA 0.091 56.029 56.287 -0.581 0.000 0.947 331 K CB 0.629 32.730 32.500 -0.666 0.000 1.007 331 K HN 0.542 nan 8.250 nan 0.000 0.478 332 Q N 2.676 122.239 119.800 -0.396 0.000 2.356 332 Q HA 0.119 4.461 4.340 0.004 0.000 0.205 332 Q C 0.714 176.569 176.000 -0.242 0.000 0.901 332 Q CA 0.646 56.325 55.803 -0.206 0.000 0.938 332 Q CB 0.795 29.475 28.738 -0.096 0.000 1.081 332 Q HN 1.035 nan 8.270 nan 0.000 0.517 333 G N 1.407 109.967 108.800 -0.400 0.000 2.760 333 G HA2 -0.353 3.610 3.960 0.004 0.000 0.246 333 G HA3 -0.353 3.610 3.960 0.004 0.000 0.246 333 G C -0.051 174.732 174.900 -0.196 0.000 1.359 333 G CA 0.079 45.007 45.100 -0.287 0.000 0.861 333 G HN 0.237 nan 8.290 nan 0.000 0.541 334 Q N -1.289 118.440 119.800 -0.118 0.000 2.377 334 Q HA -0.268 4.075 4.340 0.004 0.000 0.234 334 Q C 1.728 177.700 176.000 -0.047 0.000 0.847 334 Q CA 2.973 58.737 55.803 -0.066 0.000 1.280 334 Q CB -1.375 27.328 28.738 -0.057 0.000 1.717 334 Q HN 2.910 nan 8.270 nan 0.000 0.579 335 G N -1.587 107.173 108.800 -0.066 0.000 2.259 335 G HA2 -0.255 3.708 3.960 0.004 0.000 0.217 335 G HA3 -0.255 3.708 3.960 0.004 0.000 0.217 335 G C -0.168 174.760 174.900 0.046 0.000 1.001 335 G CA 0.159 45.273 45.100 0.024 0.000 0.627 335 G HN 0.317 nan 8.290 nan 0.000 0.501 336 Q N -0.514 119.246 119.800 -0.066 0.000 2.306 336 Q HA 0.667 5.009 4.340 0.004 0.000 0.241 336 Q C -0.664 175.256 176.000 -0.133 0.000 0.948 336 Q CA 0.238 56.052 55.803 0.018 0.000 0.886 336 Q CB 0.713 29.456 28.738 0.008 0.000 1.227 336 Q HN 0.476 nan 8.270 nan 0.000 0.457 337 W N -0.411 120.996 121.300 0.180 0.000 3.256 337 W HA 0.522 5.184 4.660 0.004 0.000 0.324 337 W C -0.797 175.867 176.519 0.242 0.000 1.196 337 W CA -0.698 56.778 57.345 0.218 0.000 1.206 337 W CB 1.412 31.050 29.460 0.295 0.000 1.385 337 W HN 0.581 nan 8.180 nan 0.000 0.522 338 T N -0.334 114.466 114.554 0.411 0.000 2.908 338 T HA 0.855 5.207 4.350 0.004 0.000 0.290 338 T C -1.211 173.656 174.700 0.279 0.000 1.034 338 T CA -0.717 61.551 62.100 0.280 0.000 1.010 338 T CB 2.076 71.024 68.868 0.133 0.000 1.068 338 T HN 0.550 nan 8.240 nan 0.000 0.481 339 Y N -0.809 119.494 120.300 0.004 0.000 2.638 339 Y HA 0.808 5.360 4.550 0.003 0.000 0.335 339 Y C -1.724 174.121 175.900 -0.092 0.000 1.155 339 Y CA -1.434 56.643 58.100 -0.037 0.000 1.046 339 Y CB 1.274 39.753 38.460 0.031 0.000 1.303 339 Y HN 0.659 nan 8.280 nan 0.000 0.460 340 Q N 1.620 121.397 119.800 -0.038 0.000 2.379 340 Q HA 0.660 5.003 4.340 0.004 0.000 0.278 340 Q C -1.953 174.120 176.000 0.121 0.000 1.068 340 Q CA -0.623 55.164 55.803 -0.026 0.000 0.816 340 Q CB 3.090 31.829 28.738 0.002 0.000 1.387 340 Q HN 0.677 nan 8.270 nan 0.000 0.413 341 I N 2.736 123.370 120.570 0.107 0.000 2.389 341 I HA 0.559 4.732 4.170 0.004 0.000 0.288 341 I C -1.135 174.977 176.117 -0.007 0.000 0.999 341 I CA -0.660 60.613 61.300 -0.045 0.000 1.129 341 I CB 0.748 38.732 38.000 -0.027 0.000 1.288 341 I HN 0.598 nan 8.210 nan 0.000 0.444 342 Y N 2.910 123.111 120.300 -0.164 0.000 2.638 342 Y HA 0.616 5.168 4.550 0.003 0.000 0.335 342 Y C -0.043 175.744 175.900 -0.189 0.000 1.155 342 Y CA -0.898 57.109 58.100 -0.155 0.000 1.046 342 Y CB 1.156 39.544 38.460 -0.119 0.000 1.303 342 Y HN 0.483 nan 8.280 nan 0.000 0.460 343 Q N 0.044 119.839 119.800 -0.008 0.000 2.431 343 Q HA 0.216 4.559 4.340 0.004 0.000 0.244 343 Q C -0.550 175.498 176.000 0.081 0.000 0.880 343 Q CA 0.214 55.959 55.803 -0.097 0.000 0.954 343 Q CB 1.254 29.908 28.738 -0.139 0.000 1.105 343 Q HN 0.729 nan 8.270 nan 0.000 0.558 344 E N 2.013 122.318 120.200 0.175 0.000 2.199 344 E HA 0.248 4.600 4.350 0.004 0.000 0.265 344 E C -2.576 174.004 176.600 -0.033 0.000 0.882 344 E CA -2.740 53.711 56.400 0.086 0.000 0.759 344 E CB 1.699 31.400 29.700 0.002 0.000 1.148 344 E HN -0.105 nan 8.360 nan 0.000 0.412 345 P HA -0.123 nan 4.420 nan 0.000 0.263 345 P C -0.204 176.731 177.300 -0.607 0.000 1.175 345 P CA 0.800 63.398 63.100 -0.836 0.000 0.761 345 P CB 0.092 31.335 31.700 -0.761 0.000 0.794 346 F N -0.531 119.160 119.950 -0.432 0.000 2.656 346 F HA -0.218 4.311 4.527 0.004 0.000 0.381 346 F C 0.804 176.459 175.800 -0.241 0.000 0.603 346 F CA 0.804 58.607 58.000 -0.329 0.000 1.335 346 F CB -1.467 37.316 39.000 -0.363 0.000 1.836 346 F HN 0.352 nan 8.300 nan 0.000 0.290 347 K N 1.403 121.764 120.400 -0.064 0.000 2.724 347 K HA 0.232 4.554 4.320 0.004 0.000 0.198 347 K C -0.225 176.392 176.600 0.029 0.000 1.099 347 K CA -0.477 55.791 56.287 -0.032 0.000 1.025 347 K CB 0.339 32.818 32.500 -0.035 0.000 1.509 347 K HN 0.034 nan 8.250 nan 0.000 0.564 348 N N 1.638 120.374 118.700 0.060 0.000 2.492 348 N HA 0.039 4.781 4.740 0.004 0.000 0.260 348 N C 0.978 176.563 175.510 0.125 0.000 1.215 348 N CA 0.236 53.368 53.050 0.138 0.000 0.923 348 N CB 1.057 39.650 38.487 0.176 0.000 1.092 348 N HN 0.299 nan 8.380 nan 0.000 0.448 349 L N 0.583 121.889 121.223 0.138 0.000 2.298 349 L HA 0.192 4.534 4.340 0.004 0.000 0.209 349 L C 1.001 178.043 176.870 0.286 0.000 1.084 349 L CA 0.688 55.646 54.840 0.197 0.000 0.816 349 L CB 0.120 42.240 42.059 0.102 0.000 0.967 349 L HN 0.474 nan 8.230 nan 0.000 0.460 350 K N 0.017 120.565 120.400 0.248 0.000 2.578 350 K HA 0.351 4.674 4.320 0.004 0.000 0.269 350 K C -1.449 175.216 176.600 0.108 0.000 0.941 350 K CA -0.314 56.109 56.287 0.227 0.000 0.847 350 K CB 2.234 34.929 32.500 0.326 0.000 1.397 350 K HN -0.032 nan 8.250 nan 0.000 0.422 351 T N -0.843 113.722 114.554 0.018 0.000 2.896 351 T HA 0.896 5.248 4.350 0.004 0.000 0.297 351 T C -0.089 174.398 174.700 -0.356 0.000 1.108 351 T CA -0.472 61.514 62.100 -0.190 0.000 1.004 351 T CB 2.067 70.968 68.868 0.056 0.000 1.159 351 T HN 0.746 nan 8.240 nan 0.000 0.499 352 G N 0.231 108.569 108.800 -0.770 0.000 2.548 352 G HA2 0.607 4.569 3.960 0.004 0.000 0.301 352 G HA3 0.607 4.569 3.960 0.004 0.000 0.301 352 G C -1.945 172.828 174.900 -0.211 0.000 1.349 352 G CA -0.958 43.867 45.100 -0.457 0.000 0.792 352 G HN 0.875 nan 8.290 nan 0.000 0.481 353 K N -1.586 118.919 120.400 0.175 0.000 2.378 353 K HA 0.773 5.096 4.320 0.004 0.000 0.244 353 K C -2.079 174.802 176.600 0.469 0.000 1.039 353 K CA -1.042 55.422 56.287 0.295 0.000 0.863 353 K CB 2.441 35.052 32.500 0.185 0.000 1.326 353 K HN 0.680 nan 8.250 nan 0.000 0.460 354 Y N 0.043 120.509 120.300 0.277 0.000 2.390 354 Y HA 0.512 5.064 4.550 0.003 0.000 0.324 354 Y C -2.050 173.998 175.900 0.246 0.000 1.151 354 Y CA -0.591 57.647 58.100 0.230 0.000 1.053 354 Y CB 1.732 40.310 38.460 0.197 0.000 1.277 354 Y HN 0.634 nan 8.280 nan 0.000 0.432 355 A N 7.042 129.641 122.820 -0.369 0.000 2.271 355 A HA 0.610 4.933 4.320 0.004 0.000 0.317 355 A C -0.356 176.855 177.584 -0.623 0.000 1.245 355 A CA -0.793 51.060 52.037 -0.308 0.000 0.857 355 A CB 0.281 19.199 19.000 -0.136 0.000 1.175 355 A HN 0.928 nan 8.150 nan 0.000 0.512 356 R N 2.294 122.589 120.500 -0.341 0.000 2.503 356 R HA 0.026 4.368 4.340 0.004 0.000 0.271 356 R C -0.116 176.059 176.300 -0.208 0.000 0.960 356 R CA 0.208 56.179 56.100 -0.215 0.000 1.104 356 R CB -0.055 30.273 30.300 0.047 0.000 0.879 356 R HN 0.506 nan 8.270 nan 0.000 0.420 357 M N 2.580 122.107 119.600 -0.122 0.000 2.248 357 M HA 0.102 4.584 4.480 0.004 0.000 0.337 357 M C -0.091 176.166 176.300 -0.071 0.000 1.121 357 M CA 0.294 55.554 55.300 -0.068 0.000 1.155 357 M CB 0.756 33.350 32.600 -0.009 0.000 1.514 357 M HN 0.538 nan 8.290 nan 0.000 0.452 358 R N 2.672 123.143 120.500 -0.048 0.000 2.473 358 R HA 0.334 4.676 4.340 0.004 0.000 0.315 358 R C 1.050 177.281 176.300 -0.116 0.000 0.972 358 R CA 0.952 57.032 56.100 -0.032 0.000 1.047 358 R CB -0.597 29.705 30.300 0.003 0.000 0.932 358 R HN 1.002 nan 8.270 nan 0.000 0.411 359 G N 1.579 110.199 108.800 -0.300 0.000 2.481 359 G HA2 -0.276 3.687 3.960 0.004 0.000 0.200 359 G HA3 -0.276 3.687 3.960 0.004 0.000 0.200 359 G C 0.701 175.065 174.900 -0.893 0.000 1.012 359 G CA -0.168 44.508 45.100 -0.708 0.000 0.676 359 G HN 0.658 nan 8.290 nan 0.000 0.488 360 A N 1.879 124.441 122.820 -0.431 0.000 2.268 360 A HA 0.377 4.699 4.320 0.004 0.000 0.221 360 A C 1.493 178.981 177.584 -0.161 0.000 1.287 360 A CA 1.130 53.004 52.037 -0.271 0.000 0.902 360 A CB -1.295 17.613 19.000 -0.153 0.000 0.877 360 A HN 0.963 nan 8.150 nan 0.000 0.487 361 H N -1.309 117.753 119.070 -0.012 0.000 2.561 361 H HA -0.107 4.451 4.556 0.004 0.000 0.289 361 H C 1.270 176.594 175.328 -0.007 0.000 1.054 361 H CA 1.338 57.383 56.048 -0.005 0.000 1.210 361 H CB -0.440 29.316 29.762 -0.010 0.000 1.353 361 H HN 0.580 nan 8.280 nan 0.000 0.601 362 T N -2.229 112.407 114.554 0.136 0.000 3.009 362 T HA 0.002 4.354 4.350 0.004 0.000 0.267 362 T C 0.293 175.004 174.700 0.017 0.000 0.942 362 T CA -0.094 62.053 62.100 0.079 0.000 0.883 362 T CB -0.015 68.903 68.868 0.083 0.000 1.192 362 T HN 0.318 nan 8.240 nan 0.000 0.524 363 N N 1.076 119.764 118.700 -0.022 0.000 2.483 363 N HA 0.316 5.059 4.740 0.004 0.000 0.267 363 N C -0.048 175.448 175.510 -0.022 0.000 0.998 363 N CA -0.445 52.567 53.050 -0.064 0.000 0.918 363 N CB 1.670 40.061 38.487 -0.160 0.000 1.215 363 N HN -0.195 nan 8.380 nan 0.000 0.500 364 D N 2.314 122.768 120.400 0.089 0.000 2.103 364 D HA -0.162 4.481 4.640 0.004 0.000 0.190 364 D C 1.692 178.086 176.300 0.158 0.000 0.997 364 D CA 1.476 55.638 54.000 0.271 0.000 0.833 364 D CB -0.188 40.816 40.800 0.341 0.000 0.961 364 D HN 0.421 nan 8.370 nan 0.000 0.447 365 V N 1.658 121.632 119.914 0.101 0.000 2.317 365 V HA -0.281 3.842 4.120 0.004 0.000 0.251 365 V C 2.456 178.497 176.094 -0.089 0.000 1.065 365 V CA 1.639 64.011 62.300 0.119 0.000 1.049 365 V CB -0.556 31.390 31.823 0.205 0.000 0.651 365 V HN 0.168 nan 8.190 nan 0.000 0.450 366 K N 0.200 120.320 120.400 -0.466 0.000 1.977 366 K HA -0.255 4.068 4.320 0.004 0.000 0.218 366 K C 2.311 178.738 176.600 -0.289 0.000 1.051 366 K CA 2.271 58.087 56.287 -0.785 0.000 0.953 366 K CB -0.584 31.484 32.500 -0.721 0.000 0.727 366 K HN 0.620 nan 8.250 nan 0.000 0.445 367 Q N 0.490 120.194 119.800 -0.159 0.000 2.062 367 Q HA -0.180 4.162 4.340 0.004 0.000 0.209 367 Q C 2.253 178.023 176.000 -0.383 0.000 0.996 367 Q CA 1.800 57.537 55.803 -0.110 0.000 0.859 367 Q CB -0.266 28.544 28.738 0.120 0.000 0.920 367 Q HN 0.318 nan 8.270 nan 0.000 0.415 368 L N 0.798 121.710 121.223 -0.520 0.000 2.081 368 L HA -0.216 4.127 4.340 0.004 0.000 0.212 368 L C 2.571 179.344 176.870 -0.162 0.000 1.080 368 L CA 2.076 56.565 54.840 -0.584 0.000 0.754 368 L CB -0.805 41.083 42.059 -0.285 0.000 0.893 368 L HN 0.551 nan 8.230 nan 0.000 0.433 369 T N -4.027 110.585 114.554 0.098 0.000 2.857 369 T HA -0.172 4.180 4.350 0.004 0.000 0.266 369 T C 1.539 176.246 174.700 0.012 0.000 1.048 369 T CA 1.052 63.327 62.100 0.291 0.000 1.139 369 T CB -0.273 68.829 68.868 0.390 0.000 0.874 369 T HN 0.432 nan 8.240 nan 0.000 0.455 370 E N 1.710 121.840 120.200 -0.117 0.000 2.051 370 E HA 0.001 4.354 4.350 0.004 0.000 0.192 370 E C 2.724 179.068 176.600 -0.426 0.000 0.991 370 E CA 1.008 57.295 56.400 -0.188 0.000 0.799 370 E CB -0.418 29.253 29.700 -0.049 0.000 0.748 370 E HN 0.668 nan 8.360 nan 0.000 0.449 371 A N 1.331 123.736 122.820 -0.692 0.000 1.865 371 A HA -0.189 4.133 4.320 0.004 0.000 0.217 371 A C 2.592 179.835 177.584 -0.567 0.000 1.191 371 A CA 1.603 53.046 52.037 -0.991 0.000 0.623 371 A CB -0.996 17.417 19.000 -0.977 0.000 0.826 371 A HN 0.121 nan 8.150 nan 0.000 0.444 372 V N 0.155 119.830 119.914 -0.397 0.000 2.252 372 V HA -0.399 3.723 4.120 0.004 0.000 0.249 372 V C 2.714 178.684 176.094 -0.206 0.000 1.056 372 V CA 2.514 64.575 62.300 -0.399 0.000 1.022 372 V CB -1.113 30.474 31.823 -0.394 0.000 0.641 372 V HN 0.672 nan 8.190 nan 0.000 0.445 373 Q N -0.581 119.120 119.800 -0.166 0.000 2.030 373 Q HA -0.235 4.107 4.340 0.004 0.000 0.204 373 Q C 2.492 178.487 176.000 -0.008 0.000 0.986 373 Q CA 1.452 57.218 55.803 -0.062 0.000 0.843 373 Q CB -0.306 28.224 28.738 -0.346 0.000 0.904 373 Q HN 0.481 nan 8.270 nan 0.000 0.420 374 K N 0.754 121.043 120.400 -0.185 0.000 2.020 374 K HA -0.171 4.151 4.320 0.004 0.000 0.212 374 K C 2.074 178.530 176.600 -0.239 0.000 1.050 374 K CA 1.300 57.459 56.287 -0.214 0.000 0.929 374 K CB -0.433 31.862 32.500 -0.341 0.000 0.714 374 K HN 0.269 nan 8.250 nan 0.000 0.443 375 I N 0.820 121.223 120.570 -0.279 0.000 2.113 375 I HA -0.287 3.885 4.170 0.004 0.000 0.238 375 I C 2.208 178.289 176.117 -0.059 0.000 1.070 375 I CA 1.625 62.786 61.300 -0.231 0.000 1.332 375 I CB -0.838 37.052 38.000 -0.184 0.000 1.044 375 I HN 0.173 nan 8.210 nan 0.000 0.402 376 T N 0.151 114.773 114.554 0.113 0.000 2.721 376 T HA -0.226 4.126 4.350 0.004 0.000 0.268 376 T C 1.803 176.335 174.700 -0.280 0.000 1.038 376 T CA 2.126 64.198 62.100 -0.046 0.000 1.145 376 T CB -0.672 68.107 68.868 -0.148 0.000 0.858 376 T HN 0.416 nan 8.240 nan 0.000 0.459 377 T N 2.255 116.731 114.554 -0.129 0.000 2.614 377 T HA -0.108 4.244 4.350 0.004 0.000 0.263 377 T C 1.954 176.569 174.700 -0.142 0.000 1.055 377 T CA 1.387 63.440 62.100 -0.079 0.000 1.162 377 T CB -0.416 68.510 68.868 0.096 0.000 0.863 377 T HN 0.566 nan 8.240 nan 0.000 0.414 378 E N 1.354 121.442 120.200 -0.187 0.000 2.086 378 E HA -0.196 4.157 4.350 0.004 0.000 0.205 378 E C 2.559 179.099 176.600 -0.100 0.000 1.027 378 E CA 1.606 57.885 56.400 -0.202 0.000 0.830 378 E CB -0.453 28.957 29.700 -0.484 0.000 0.751 378 E HN 0.334 nan 8.360 nan 0.000 0.456 379 S N 1.162 116.820 115.700 -0.069 0.000 2.389 379 S HA -0.231 4.241 4.470 0.004 0.000 0.229 379 S C 2.119 176.652 174.600 -0.112 0.000 1.048 379 S CA 1.524 59.767 58.200 0.070 0.000 1.117 379 S CB -0.464 62.720 63.200 -0.027 0.000 1.020 379 S HN 0.219 nan 8.310 nan 0.000 0.430 380 I N 1.139 121.504 120.570 -0.341 0.000 2.118 380 I HA -0.215 3.957 4.170 0.004 0.000 0.241 380 I C 2.287 178.215 176.117 -0.314 0.000 1.070 380 I CA 1.167 62.155 61.300 -0.519 0.000 1.327 380 I CB -0.781 36.696 38.000 -0.872 0.000 1.034 380 I HN 0.150 nan 8.210 nan 0.000 0.405 381 V N 1.265 121.025 119.914 -0.256 0.000 2.250 381 V HA -0.321 3.801 4.120 0.004 0.000 0.250 381 V C 2.265 178.310 176.094 -0.081 0.000 1.060 381 V CA 2.264 64.511 62.300 -0.089 0.000 1.030 381 V CB -0.481 31.396 31.823 0.091 0.000 0.643 381 V HN 0.350 nan 8.190 nan 0.000 0.445 382 I N -2.014 118.378 120.570 -0.296 0.000 2.277 382 I HA -0.152 4.020 4.170 0.004 0.000 0.243 382 I C 2.060 177.690 176.117 -0.811 0.000 1.094 382 I CA 1.518 62.404 61.300 -0.689 0.000 1.393 382 I CB -0.227 36.972 38.000 -1.336 0.000 1.078 382 I HN 0.399 nan 8.210 nan 0.000 0.417 383 W N 0.297 121.370 121.300 -0.379 0.000 2.871 383 W HA 0.378 5.040 4.660 0.004 0.000 0.340 383 W C 1.123 177.119 176.519 -0.873 0.000 1.058 383 W CA 0.404 57.335 57.345 -0.691 0.000 1.633 383 W CB -0.250 28.720 29.460 -0.817 0.000 1.067 383 W HN 0.235 nan 8.180 nan 0.000 0.554 384 G N 2.927 111.368 108.800 -0.599 0.000 2.350 384 G HA2 -0.312 3.650 3.960 0.004 0.000 0.298 384 G HA3 -0.312 3.650 3.960 0.004 0.000 0.298 384 G C -0.130 174.726 174.900 -0.074 0.000 1.037 384 G CA 0.976 45.907 45.100 -0.282 0.000 1.074 384 G HN 0.238 nan 8.290 nan 0.000 0.511 385 K N -0.154 120.149 120.400 -0.162 0.000 2.570 385 K HA 0.510 4.832 4.320 0.004 0.000 0.256 385 K C 0.332 176.830 176.600 -0.170 0.000 0.939 385 K CA -0.206 56.054 56.287 -0.044 0.000 0.833 385 K CB 1.107 33.639 32.500 0.052 0.000 1.318 385 K HN 0.361 nan 8.250 nan 0.000 0.433 386 T N 1.572 116.038 114.554 -0.147 0.000 2.897 386 T HA 0.444 4.796 4.350 0.004 0.000 0.294 386 T C -2.101 172.516 174.700 -0.139 0.000 1.004 386 T CA -1.241 60.752 62.100 -0.177 0.000 1.106 386 T CB 0.953 69.772 68.868 -0.082 0.000 0.949 386 T HN 0.316 nan 8.240 nan 0.000 0.520 387 P HA 0.322 nan 4.420 nan 0.000 0.278 387 P C -0.769 176.307 177.300 -0.373 0.000 1.258 387 P CA -0.816 62.041 63.100 -0.405 0.000 0.811 387 P CB 0.805 32.103 31.700 -0.669 0.000 1.063 388 K N 1.935 122.106 120.400 -0.382 0.000 2.227 388 K HA 0.335 4.657 4.320 0.004 0.000 0.280 388 K C -1.004 175.410 176.600 -0.311 0.000 1.041 388 K CA -0.626 55.534 56.287 -0.212 0.000 0.905 388 K CB -0.222 32.162 32.500 -0.195 0.000 1.068 388 K HN 0.311 nan 8.250 nan 0.000 0.470 389 F N 2.621 122.501 119.950 -0.116 0.000 2.404 389 F HA 0.356 4.885 4.527 0.004 0.000 0.339 389 F C 0.822 176.510 175.800 -0.186 0.000 1.105 389 F CA -0.467 57.452 58.000 -0.134 0.000 1.087 389 F CB 1.195 40.127 39.000 -0.112 0.000 1.143 389 F HN 0.183 nan 8.300 nan 0.000 0.491 390 K N 4.315 124.721 120.400 0.009 0.000 2.316 390 K HA 0.532 4.854 4.320 0.004 0.000 0.267 390 K C -1.184 175.390 176.600 -0.044 0.000 1.025 390 K CA -0.327 55.929 56.287 -0.052 0.000 0.896 390 K CB 1.009 33.501 32.500 -0.012 0.000 1.124 390 K HN 0.507 nan 8.250 nan 0.000 0.451 391 L N 5.241 126.357 121.223 -0.177 0.000 2.317 391 L HA 0.431 4.774 4.340 0.004 0.000 0.281 391 L C -1.996 174.882 176.870 0.012 0.000 1.024 391 L CA -2.088 52.654 54.840 -0.164 0.000 0.810 391 L CB 1.512 43.269 42.059 -0.504 0.000 1.240 391 L HN 0.425 nan 8.230 nan 0.000 0.427 392 P HA 0.335 nan 4.420 nan 0.000 0.232 392 P C -0.683 176.738 177.300 0.201 0.000 1.814 392 P CA 0.144 63.344 63.100 0.166 0.000 1.085 392 P CB 0.802 32.629 31.700 0.212 0.000 1.901 393 I N -0.347 120.340 120.570 0.196 0.000 2.836 393 I HA 0.167 4.339 4.170 0.004 0.000 0.298 393 I C -1.360 174.839 176.117 0.137 0.000 1.600 393 I CA -0.855 60.565 61.300 0.199 0.000 0.972 393 I CB 2.731 40.884 38.000 0.254 0.000 1.385 393 I HN 0.004 nan 8.210 nan 0.000 0.520 394 Q N 4.799 124.626 119.800 0.045 0.000 2.293 394 Q HA 0.157 4.499 4.340 0.004 0.000 0.251 394 Q C 0.737 176.497 176.000 -0.401 0.000 0.930 394 Q CA -0.133 55.607 55.803 -0.105 0.000 0.893 394 Q CB 1.606 30.321 28.738 -0.037 0.000 1.215 394 Q HN 0.617 nan 8.270 nan 0.000 0.425 395 K N 2.895 122.800 120.400 -0.825 0.000 2.020 395 K HA -0.283 4.039 4.320 0.004 0.000 0.212 395 K C 1.102 177.395 176.600 -0.511 0.000 1.050 395 K CA 2.262 57.761 56.287 -1.314 0.000 0.929 395 K CB 0.115 32.068 32.500 -0.912 0.000 0.714 395 K HN 0.620 nan 8.250 nan 0.000 0.443 396 E N 0.242 120.266 120.200 -0.293 0.000 2.065 396 E HA -0.188 4.164 4.350 0.004 0.000 0.201 396 E C 2.040 178.550 176.600 -0.151 0.000 1.016 396 E CA 2.382 58.673 56.400 -0.182 0.000 0.818 396 E CB -0.700 28.924 29.700 -0.126 0.000 0.749 396 E HN 0.425 nan 8.360 nan 0.000 0.453 397 T N 0.463 114.988 114.554 -0.050 0.000 2.622 397 T HA -0.215 4.137 4.350 0.004 0.000 0.266 397 T C 1.353 176.156 174.700 0.172 0.000 1.047 397 T CA 1.387 63.560 62.100 0.123 0.000 1.159 397 T CB -0.618 68.394 68.868 0.239 0.000 0.863 397 T HN 0.398 nan 8.240 nan 0.000 0.422 398 W N 2.504 123.774 121.300 -0.050 0.000 2.315 398 W HA -0.196 4.466 4.660 0.003 0.000 0.323 398 W C 2.080 178.632 176.519 0.055 0.000 1.233 398 W CA 1.786 59.121 57.345 -0.017 0.000 1.267 398 W CB -0.267 29.112 29.460 -0.135 0.000 1.160 398 W HN 0.387 nan 8.180 nan 0.000 0.474 399 E N -0.345 119.861 120.200 0.011 0.000 2.130 399 E HA -0.215 4.138 4.350 0.004 0.000 0.196 399 E C 1.937 178.372 176.600 -0.276 0.000 0.998 399 E CA 2.185 58.547 56.400 -0.065 0.000 0.806 399 E CB -0.880 28.750 29.700 -0.117 0.000 0.738 399 E HN 0.283 nan 8.360 nan 0.000 0.459 400 T N 0.051 114.387 114.554 -0.363 0.000 2.708 400 T HA -0.133 4.220 4.350 0.004 0.000 0.266 400 T C 1.124 175.393 174.700 -0.718 0.000 1.037 400 T CA 1.133 62.829 62.100 -0.673 0.000 1.146 400 T CB -0.061 68.131 68.868 -1.126 0.000 0.865 400 T HN 0.348 nan 8.240 nan 0.000 0.435 401 W N 0.274 121.441 121.300 -0.221 0.000 2.870 401 W HA 0.275 4.937 4.660 0.003 0.000 0.358 401 W C 1.747 178.022 176.519 -0.408 0.000 1.043 401 W CA -1.088 56.098 57.345 -0.266 0.000 1.692 401 W CB -0.471 28.958 29.460 -0.052 0.000 1.100 401 W HN 0.434 nan 8.180 nan 0.000 0.557 402 W N 1.894 122.833 121.300 -0.601 0.000 2.358 402 W HA -0.222 4.440 4.660 0.003 0.000 0.303 402 W C 1.640 177.919 176.519 -0.401 0.000 1.208 402 W CA 2.344 59.170 57.345 -0.865 0.000 1.274 402 W CB -1.770 26.416 29.460 -2.124 0.000 1.138 402 W HN -0.154 nan 8.180 nan 0.000 0.515 403 T N -0.481 113.190 114.554 -1.472 0.000 2.822 403 T HA -0.265 4.087 4.350 0.004 0.000 0.270 403 T C 1.466 175.936 174.700 -0.385 0.000 1.064 403 T CA 1.812 63.262 62.100 -1.083 0.000 1.131 403 T CB -0.574 67.693 68.868 -1.002 0.000 0.858 403 T HN 0.104 nan 8.240 nan 0.000 0.483 404 E N 0.936 120.846 120.200 -0.483 0.000 2.204 404 E HA -0.050 4.302 4.350 0.004 0.000 0.194 404 E C 1.106 177.339 176.600 -0.611 0.000 0.989 404 E CA 1.066 57.136 56.400 -0.550 0.000 0.824 404 E CB -0.237 28.977 29.700 -0.810 0.000 0.756 404 E HN 0.857 nan 8.360 nan 0.000 0.477 405 Y N -1.951 118.378 120.300 0.048 0.000 2.531 405 Y HA 0.159 4.711 4.550 0.003 0.000 0.249 405 Y C 0.873 176.858 175.900 0.142 0.000 1.168 405 Y CA -0.859 57.281 58.100 0.068 0.000 1.226 405 Y CB 0.278 38.761 38.460 0.039 0.000 1.177 405 Y HN -0.005 nan 8.280 nan 0.000 0.527 406 W N 3.266 124.603 121.300 0.063 0.000 2.238 406 W HA 0.252 4.914 4.660 0.003 0.000 0.321 406 W C -0.464 176.080 176.519 0.042 0.000 1.293 406 W CA 0.283 57.704 57.345 0.127 0.000 1.204 406 W CB 0.944 30.546 29.460 0.238 0.000 1.167 406 W HN 0.150 nan 8.180 nan 0.000 0.553 407 Q N 3.918 123.488 119.800 -0.384 0.000 2.458 407 Q HA 0.356 4.698 4.340 0.004 0.000 0.332 407 Q C -0.676 175.013 176.000 -0.519 0.000 0.825 407 Q CA -0.226 55.398 55.803 -0.298 0.000 1.076 407 Q CB 1.118 29.729 28.738 -0.213 0.000 1.394 407 Q HN 0.352 nan 8.270 nan 0.000 0.393 408 A N -0.332 122.048 122.820 -0.734 0.000 2.475 408 A HA 0.547 4.870 4.320 0.004 0.000 0.301 408 A C 0.886 178.239 177.584 -0.385 0.000 1.059 408 A CA -0.497 51.015 52.037 -0.875 0.000 0.710 408 A CB 1.069 18.997 19.000 -1.787 0.000 1.288 408 A HN 0.256 nan 8.150 nan 0.000 0.408 409 T N -0.978 113.286 114.554 -0.483 0.000 2.951 409 T HA 0.003 4.355 4.350 0.004 0.000 0.268 409 T C 0.727 175.488 174.700 0.101 0.000 1.073 409 T CA 0.916 62.946 62.100 -0.116 0.000 1.134 409 T CB -0.432 68.421 68.868 -0.025 0.000 0.884 409 T HN 0.717 nan 8.240 nan 0.000 0.479 410 W N 0.613 122.190 121.300 0.462 0.000 2.481 410 W HA 0.752 5.414 4.660 0.004 0.000 0.369 410 W C -0.905 175.989 176.519 0.625 0.000 1.235 410 W CA -1.730 55.898 57.345 0.472 0.000 1.344 410 W CB 0.620 30.358 29.460 0.463 0.000 1.360 410 W HN -0.084 nan 8.180 nan 0.000 0.658 411 I N 2.706 123.778 120.570 0.837 0.000 2.529 411 I HA 0.170 4.342 4.170 0.004 0.000 0.284 411 I C -2.084 174.205 176.117 0.288 0.000 1.088 411 I CA -2.095 59.505 61.300 0.500 0.000 1.062 411 I CB 2.234 40.304 38.000 0.117 0.000 1.218 411 I HN -0.025 nan 8.210 nan 0.000 0.442 412 P HA 0.217 nan 4.420 nan 0.000 0.277 412 P C -0.784 176.413 177.300 -0.172 0.000 1.271 412 P CA -0.337 62.871 63.100 0.180 0.000 0.795 412 P CB 0.979 32.944 31.700 0.442 0.000 1.101 413 E N -0.133 120.004 120.200 -0.104 0.000 2.313 413 E HA 0.319 4.671 4.350 0.004 0.000 0.272 413 E C -0.560 175.968 176.600 -0.119 0.000 1.038 413 E CA 0.186 56.417 56.400 -0.280 0.000 0.863 413 E CB 0.573 30.180 29.700 -0.155 0.000 1.060 413 E HN 0.475 nan 8.360 nan 0.000 0.402 414 W N 0.528 121.711 121.300 -0.194 0.000 3.137 414 W HA 0.512 5.174 4.660 0.005 0.000 0.324 414 W C -1.001 175.193 176.519 -0.541 0.000 1.253 414 W CA -1.066 56.059 57.345 -0.366 0.000 1.183 414 W CB 0.146 29.249 29.460 -0.594 0.000 1.424 414 W HN 0.447 nan 8.180 nan 0.000 0.566 415 E N 0.708 120.705 120.200 -0.339 0.000 2.408 415 E HA 0.726 5.079 4.350 0.004 0.000 0.275 415 E C -1.789 174.370 176.600 -0.735 0.000 0.935 415 E CA -1.025 55.091 56.400 -0.474 0.000 0.775 415 E CB 2.409 32.016 29.700 -0.155 0.000 1.277 415 E HN 0.274 nan 8.360 nan 0.000 0.455 416 F N 0.736 120.666 119.950 -0.033 0.000 2.450 416 F HA 0.583 5.113 4.527 0.005 0.000 0.332 416 F C 0.354 176.147 175.800 -0.011 0.000 1.093 416 F CA -0.709 57.255 58.000 -0.061 0.000 1.003 416 F CB 1.852 40.810 39.000 -0.070 0.000 1.151 416 F HN 0.480 nan 8.300 nan 0.000 0.474 417 V N -0.790 119.213 119.914 0.148 0.000 3.084 417 V HA 0.669 4.791 4.120 0.004 0.000 0.311 417 V C -1.377 174.781 176.094 0.107 0.000 1.311 417 V CA -1.117 61.248 62.300 0.108 0.000 1.062 417 V CB 2.292 34.157 31.823 0.071 0.000 1.113 417 V HN 0.635 nan 8.190 nan 0.000 0.468 418 N N 0.573 119.326 118.700 0.088 0.000 2.569 418 N HA 0.385 5.128 4.740 0.004 0.000 0.254 418 N C -0.551 175.006 175.510 0.078 0.000 1.004 418 N CA -0.315 52.783 53.050 0.080 0.000 0.904 418 N CB 1.362 39.889 38.487 0.068 0.000 1.165 418 N HN 0.818 nan 8.380 nan 0.000 0.513 419 T N 3.405 118.008 114.554 0.081 0.000 2.738 419 T HA 0.077 4.429 4.350 0.004 0.000 0.277 419 T C -2.201 172.540 174.700 0.068 0.000 0.981 419 T CA -0.156 61.993 62.100 0.082 0.000 1.211 419 T CB -0.147 68.769 68.868 0.080 0.000 0.932 419 T HN 0.194 nan 8.240 nan 0.000 0.522 420 P HA 0.198 nan 4.420 nan 0.000 0.269 420 P C -1.848 175.472 177.300 0.034 0.000 1.252 420 P CA -1.482 61.658 63.100 0.067 0.000 0.780 420 P CB 0.564 32.326 31.700 0.104 0.000 0.829 421 P HA -0.240 nan 4.420 nan 0.000 0.221 421 P C 1.389 178.647 177.300 -0.070 0.000 1.153 421 P CA 1.268 64.360 63.100 -0.013 0.000 0.858 421 P CB -0.053 31.643 31.700 -0.008 0.000 0.783 422 L N -0.704 120.451 121.223 -0.113 0.000 1.994 422 L HA -0.143 4.199 4.340 0.004 0.000 0.208 422 L C 2.350 178.857 176.870 -0.605 0.000 1.071 422 L CA 1.685 56.332 54.840 -0.323 0.000 0.745 422 L CB -1.013 40.864 42.059 -0.302 0.000 0.892 422 L HN -0.049 nan 8.230 nan 0.000 0.431 423 V N -2.741 116.940 119.914 -0.389 0.000 2.828 423 V HA -0.228 3.895 4.120 0.004 0.000 0.260 423 V C 2.421 178.528 176.094 0.022 0.000 1.101 423 V CA 1.555 63.708 62.300 -0.244 0.000 1.123 423 V CB -0.667 31.319 31.823 0.271 0.000 0.704 423 V HN 0.379 nan 8.190 nan 0.000 0.493 424 K N 0.061 120.451 120.400 -0.017 0.000 2.029 424 K HA 0.045 4.368 4.320 0.004 0.000 0.205 424 K C 2.090 178.709 176.600 0.031 0.000 1.042 424 K CA 1.234 57.559 56.287 0.064 0.000 0.949 424 K CB -0.401 32.114 32.500 0.024 0.000 0.740 424 K HN 0.450 nan 8.250 nan 0.000 0.442 425 L N 0.991 122.186 121.223 -0.047 0.000 2.081 425 L HA -0.232 4.110 4.340 0.004 0.000 0.212 425 L C 2.286 179.143 176.870 -0.022 0.000 1.080 425 L CA 1.463 56.281 54.840 -0.036 0.000 0.754 425 L CB -1.597 40.435 42.059 -0.045 0.000 0.893 425 L HN 0.436 nan 8.230 nan 0.000 0.433 426 W N 0.311 121.407 121.300 -0.339 0.000 2.289 426 W HA -0.329 4.332 4.660 0.003 0.000 0.328 426 W C 2.520 178.886 176.519 -0.254 0.000 1.241 426 W CA 1.678 58.784 57.345 -0.398 0.000 1.221 426 W CB -0.686 28.267 29.460 -0.846 0.000 1.175 426 W HN 0.132 nan 8.180 nan 0.000 0.457 427 Y N 1.262 121.562 120.300 -0.001 0.000 2.556 427 Y HA -0.172 4.380 4.550 0.003 0.000 0.290 427 Y C 1.942 177.784 175.900 -0.098 0.000 1.149 427 Y CA 1.501 59.559 58.100 -0.070 0.000 1.329 427 Y CB -1.122 37.389 38.460 0.084 0.000 0.975 427 Y HN 0.146 nan 8.280 nan 0.000 0.561 428 Q N 0.000 119.810 119.800 0.016 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 428 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481