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 2jij_1_A DATA FIRST_RESID 28 DATA SEQUENCE MVGFGELKEE WRGEVVHLSW SPRAFLLKNF LSDEECDYIV EKARPKMVKX DATA SEQUENCE XXXXXXXXXX XXXXXRTSTG TWFAKGEDSV ISKIEKRVAQ VTMIPLENHE DATA SEQUENCE GLQVLHYHDG QKYEPHYDYF HDPVNAGPEH GGQRVVTMLM YLTTVEEGGE DATA SEQUENCE TVLPNAEQKV TGXXWSEcAK RGLAVKPIKG DALMFYSLKP DGSNDPASLH DATA SEQUENCE GScPTLKGDK WSATKWIHVA PIGG 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 28 M HA 0.000 nan 4.480 nan 0.000 0.227 28 M C 0.000 176.256 176.300 -0.074 0.000 1.140 28 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 28 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 29 V N -2.175 117.693 119.914 -0.078 0.000 3.126 29 V HA 1.103 5.225 4.120 0.004 0.000 0.314 29 V C 0.863 176.876 176.094 -0.135 0.000 1.138 29 V CA 0.177 62.417 62.300 -0.101 0.000 1.034 29 V CB 1.166 32.958 31.823 -0.052 0.000 1.075 29 V HN 0.908 nan 8.190 nan 0.000 0.442 30 G N 0.943 109.634 108.800 -0.181 0.000 2.611 30 G HA2 -0.298 3.665 3.960 0.004 0.000 0.301 30 G HA3 -0.298 3.665 3.960 0.004 0.000 0.301 30 G C -0.142 174.446 174.900 -0.520 0.000 1.233 30 G CA 1.312 46.286 45.100 -0.210 0.000 0.993 30 G HN 1.285 nan 8.290 nan 0.000 0.553 31 F N 2.073 122.014 119.950 -0.015 0.000 2.817 31 F HA 0.516 5.044 4.527 0.003 0.000 0.333 31 F C 1.588 177.378 175.800 -0.016 0.000 1.085 31 F CA 1.229 59.219 58.000 -0.016 0.000 1.170 31 F CB 0.698 39.703 39.000 0.009 0.000 1.066 31 F HN 1.655 nan 8.300 nan 0.000 0.564 32 G N 1.284 110.150 108.800 0.110 0.000 2.796 32 G HA2 -0.276 3.687 3.960 0.004 0.000 0.226 32 G HA3 -0.276 3.687 3.960 0.004 0.000 0.226 32 G C -0.279 174.671 174.900 0.083 0.000 1.381 32 G CA -0.649 44.492 45.100 0.069 0.000 0.867 32 G HN 0.273 nan 8.290 nan 0.000 0.552 33 E N -0.931 119.298 120.200 0.048 0.000 2.415 33 E HA 0.288 4.641 4.350 0.004 0.000 0.262 33 E C 1.691 178.315 176.600 0.041 0.000 1.038 33 E CA -0.162 56.260 56.400 0.037 0.000 0.921 33 E CB 0.342 30.054 29.700 0.019 0.000 0.950 33 E HN 0.426 nan 8.360 nan 0.000 0.438 34 L N 2.980 124.222 121.223 0.031 0.000 2.109 34 L HA -0.036 4.306 4.340 0.004 0.000 0.207 34 L C 0.938 177.822 176.870 0.022 0.000 1.086 34 L CA 0.708 55.563 54.840 0.026 0.000 0.760 34 L CB -0.283 41.782 42.059 0.011 0.000 0.910 34 L HN 0.465 nan 8.230 nan 0.000 0.437 35 K N 1.353 121.761 120.400 0.013 0.000 2.542 35 K HA -0.086 4.236 4.320 0.004 0.000 0.276 35 K C -0.162 176.445 176.600 0.012 0.000 0.963 35 K CA 0.612 56.904 56.287 0.008 0.000 0.975 35 K CB 0.167 32.667 32.500 0.000 0.000 0.901 35 K HN 0.141 nan 8.250 nan 0.000 0.506 36 E N 2.473 122.679 120.200 0.009 0.000 2.261 36 E HA 0.031 4.383 4.350 0.004 0.000 0.239 36 E C -0.792 175.824 176.600 0.027 0.000 0.991 36 E CA -0.352 56.052 56.400 0.007 0.000 0.847 36 E CB 0.318 30.016 29.700 -0.004 0.000 1.223 36 E HN 0.352 nan 8.360 nan 0.000 0.446 37 E N 1.364 121.588 120.200 0.041 0.000 2.481 37 E HA -0.129 4.224 4.350 0.004 0.000 0.263 37 E C -0.556 176.114 176.600 0.118 0.000 0.992 37 E CA -0.373 56.081 56.400 0.089 0.000 0.938 37 E CB 0.568 30.316 29.700 0.081 0.000 0.933 37 E HN 0.444 nan 8.360 nan 0.000 0.453 38 W N 2.834 124.120 121.300 -0.023 0.000 2.303 38 W HA 0.059 4.720 4.660 0.002 0.000 0.318 38 W C 0.103 176.638 176.519 0.027 0.000 1.362 38 W CA -0.514 56.818 57.345 -0.023 0.000 1.234 38 W CB 0.609 30.033 29.460 -0.060 0.000 1.248 38 W HN 0.418 nan 8.180 nan 0.000 0.546 39 R N 5.415 125.473 120.500 -0.738 0.000 2.727 39 R HA 0.232 4.574 4.340 0.004 0.000 0.410 39 R C 0.538 176.245 176.300 -0.988 0.000 1.101 39 R CA -0.194 55.507 56.100 -0.665 0.000 1.045 39 R CB 0.211 30.318 30.300 -0.322 0.000 1.380 39 R HN 0.659 nan 8.270 nan 0.000 0.587 40 G N 0.395 107.954 108.800 -2.068 0.000 2.563 40 G HA2 0.071 4.033 3.960 0.004 0.000 0.283 40 G HA3 0.071 4.033 3.960 0.004 0.000 0.283 40 G C -0.492 174.078 174.900 -0.550 0.000 1.309 40 G CA -0.401 44.002 45.100 -1.161 0.000 1.022 40 G HN 0.191 nan 8.290 nan 0.000 0.501 41 E N -1.277 118.886 120.200 -0.062 0.000 2.360 41 E HA 0.321 4.673 4.350 0.004 0.000 0.269 41 E C -0.886 175.874 176.600 0.265 0.000 1.022 41 E CA -0.312 56.135 56.400 0.078 0.000 0.887 41 E CB 0.958 30.716 29.700 0.098 0.000 0.990 41 E HN 0.036 nan 8.360 nan 0.000 0.426 42 V N 5.592 125.641 119.914 0.225 0.000 2.378 42 V HA 0.222 4.344 4.120 0.004 0.000 0.288 42 V C -0.478 175.774 176.094 0.262 0.000 1.016 42 V CA -0.725 61.754 62.300 0.298 0.000 0.840 42 V CB 1.747 33.731 31.823 0.268 0.000 0.994 42 V HN 0.475 nan 8.190 nan 0.000 0.431 43 V N 4.819 124.893 119.914 0.266 0.000 2.370 43 V HA 0.337 4.459 4.120 0.004 0.000 0.283 43 V C 0.154 176.371 176.094 0.206 0.000 1.023 43 V CA -0.680 61.741 62.300 0.201 0.000 0.857 43 V CB 1.356 33.259 31.823 0.133 0.000 0.985 43 V HN 0.873 nan 8.190 nan 0.000 0.443 44 H N 5.306 124.385 119.070 0.014 0.000 2.800 44 H HA 0.299 4.857 4.556 0.003 0.000 0.291 44 H C 0.180 175.320 175.328 -0.313 0.000 1.076 44 H CA -0.313 55.557 56.048 -0.297 0.000 1.452 44 H CB 1.163 30.743 29.762 -0.303 0.000 1.461 44 H HN 0.633 nan 8.280 nan 0.000 0.488 45 L N 3.560 124.400 121.223 -0.638 0.000 2.354 45 L HA 0.084 4.426 4.340 0.004 0.000 0.212 45 L C 0.581 177.109 176.870 -0.570 0.000 1.091 45 L CA 0.324 54.897 54.840 -0.445 0.000 0.828 45 L CB 0.428 42.328 42.059 -0.266 0.000 0.973 45 L HN 0.459 nan 8.230 nan 0.000 0.461 46 S N -2.872 112.295 115.700 -0.888 0.000 2.580 46 S HA 0.142 4.614 4.470 0.004 0.000 0.281 46 S C -1.119 173.129 174.600 -0.586 0.000 1.129 46 S CA -0.785 57.080 58.200 -0.559 0.000 0.862 46 S CB 0.239 63.260 63.200 -0.299 0.000 1.090 46 S HN 0.217 nan 8.310 nan 0.000 0.451 47 W N 2.377 123.568 121.300 -0.183 0.000 2.640 47 W HA 0.388 5.050 4.660 0.004 0.000 0.271 47 W C 1.087 177.601 176.519 -0.007 0.000 1.218 47 W CA 0.106 57.437 57.345 -0.024 0.000 1.382 47 W CB 0.470 29.946 29.460 0.026 0.000 1.067 47 W HN 0.593 nan 8.180 nan 0.000 0.590 48 S N 1.273 117.104 115.700 0.217 0.000 2.745 48 S HA 0.323 4.795 4.470 0.004 0.000 0.283 48 S C -2.377 172.257 174.600 0.056 0.000 1.170 48 S CA -1.877 56.409 58.200 0.144 0.000 1.119 48 S CB 0.583 63.855 63.200 0.120 0.000 1.035 48 S HN -0.269 nan 8.310 nan 0.000 0.483 49 P HA 0.262 nan 4.420 nan 0.000 0.289 49 P C -0.825 176.551 177.300 0.128 0.000 1.299 49 P CA -0.718 62.452 63.100 0.117 0.000 0.766 49 P CB 0.583 32.342 31.700 0.098 0.000 1.226 50 R N 0.086 120.729 120.500 0.238 0.000 2.220 50 R HA 0.565 4.908 4.340 0.004 0.000 0.340 50 R C -0.917 175.521 176.300 0.229 0.000 1.076 50 R CA -0.256 55.968 56.100 0.206 0.000 0.920 50 R CB -0.600 29.876 30.300 0.294 0.000 1.062 50 R HN 0.541 nan 8.270 nan 0.000 0.469 51 A N 4.749 127.495 122.820 -0.123 0.000 2.393 51 A HA 0.661 4.983 4.320 0.004 0.000 0.306 51 A C -1.499 175.853 177.584 -0.386 0.000 1.050 51 A CA -0.623 51.387 52.037 -0.045 0.000 0.724 51 A CB 0.935 19.909 19.000 -0.042 0.000 1.248 51 A HN 0.602 nan 8.150 nan 0.000 0.424 52 F N 0.854 120.849 119.950 0.075 0.000 2.546 52 F HA 0.623 5.152 4.527 0.004 0.000 0.320 52 F C -0.184 175.637 175.800 0.035 0.000 1.076 52 F CA -0.825 57.208 58.000 0.054 0.000 0.928 52 F CB 2.143 41.188 39.000 0.075 0.000 1.189 52 F HN 0.469 nan 8.300 nan 0.000 0.465 53 L N 4.216 125.566 121.223 0.213 0.000 2.282 53 L HA 0.564 4.906 4.340 0.004 0.000 0.288 53 L C -1.199 175.792 176.870 0.202 0.000 1.033 53 L CA -0.312 54.631 54.840 0.172 0.000 0.807 53 L CB 0.751 42.897 42.059 0.144 0.000 1.209 53 L HN 0.480 nan 8.230 nan 0.000 0.423 54 L N 5.990 127.288 121.223 0.125 0.000 2.264 54 L HA 0.438 4.780 4.340 0.004 0.000 0.287 54 L C 0.036 177.068 176.870 0.270 0.000 1.039 54 L CA -0.894 54.048 54.840 0.170 0.000 0.829 54 L CB 0.456 42.371 42.059 -0.239 0.000 1.211 54 L HN 0.484 nan 8.230 nan 0.000 0.427 55 K N 2.303 122.937 120.400 0.391 0.000 2.401 55 K HA 0.045 4.367 4.320 0.004 0.000 0.278 55 K C 0.469 177.359 176.600 0.484 0.000 1.018 55 K CA 0.116 56.609 56.287 0.344 0.000 0.981 55 K CB 0.242 32.899 32.500 0.261 0.000 0.933 55 K HN 0.497 nan 8.250 nan 0.000 0.477 56 N N 1.179 120.087 118.700 0.346 0.000 2.708 56 N HA -0.250 4.492 4.740 0.004 0.000 0.251 56 N C 0.314 176.102 175.510 0.464 0.000 1.017 56 N CA 0.286 53.549 53.050 0.355 0.000 0.742 56 N CB -1.032 37.643 38.487 0.313 0.000 0.943 56 N HN 0.513 nan 8.380 nan 0.000 0.539 57 F N 0.327 120.288 119.950 0.017 0.000 2.161 57 F HA 0.031 4.562 4.527 0.006 0.000 0.300 57 F C 0.890 176.532 175.800 -0.264 0.000 1.089 57 F CA 1.292 58.983 58.000 -0.515 0.000 1.282 57 F CB 0.245 38.882 39.000 -0.606 0.000 1.010 57 F HN 0.096 nan 8.300 nan 0.000 0.485 58 L N -0.187 120.992 121.223 -0.073 0.000 2.322 58 L HA 0.338 4.680 4.340 0.004 0.000 0.269 58 L C 0.399 177.269 176.870 0.001 0.000 1.012 58 L CA -1.004 53.774 54.840 -0.103 0.000 0.815 58 L CB 1.629 43.667 42.059 -0.034 0.000 1.295 58 L HN -0.065 nan 8.230 nan 0.000 0.438 59 S N -1.199 114.490 115.700 -0.018 0.000 2.617 59 S HA 0.143 4.615 4.470 0.004 0.000 0.269 59 S C 0.392 174.999 174.600 0.013 0.000 1.292 59 S CA -0.668 57.538 58.200 0.010 0.000 1.010 59 S CB 1.492 64.687 63.200 -0.008 0.000 0.944 59 S HN 0.578 nan 8.310 nan 0.000 0.536 60 D N 1.267 121.679 120.400 0.021 0.000 2.123 60 D HA -0.090 4.552 4.640 0.004 0.000 0.196 60 D C 1.749 178.053 176.300 0.006 0.000 0.992 60 D CA 1.609 55.620 54.000 0.018 0.000 0.833 60 D CB -0.366 40.444 40.800 0.016 0.000 0.954 60 D HN 0.730 nan 8.370 nan 0.000 0.455 61 E N 0.845 121.045 120.200 0.001 0.000 2.058 61 E HA -0.167 4.185 4.350 0.004 0.000 0.194 61 E C 2.046 178.655 176.600 0.014 0.000 0.997 61 E CA 1.025 57.427 56.400 0.002 0.000 0.801 61 E CB -0.151 29.542 29.700 -0.012 0.000 0.746 61 E HN 0.416 nan 8.360 nan 0.000 0.450 62 E N -0.344 119.848 120.200 -0.014 0.000 2.058 62 E HA -0.216 4.136 4.350 0.004 0.000 0.194 62 E C 2.200 178.816 176.600 0.027 0.000 0.997 62 E CA 1.367 57.755 56.400 -0.020 0.000 0.801 62 E CB -0.235 29.424 29.700 -0.068 0.000 0.746 62 E HN 0.299 nan 8.360 nan 0.000 0.450 63 C N 1.383 120.692 119.300 0.015 0.000 2.413 63 C HA -0.157 4.305 4.460 0.004 0.000 0.277 63 C C 2.235 177.210 174.990 -0.025 0.000 1.228 63 C CA 0.836 59.862 59.018 0.014 0.000 1.731 63 C CB -0.865 26.891 27.740 0.026 0.000 2.042 63 C HN 0.466 nan 8.230 nan 0.000 0.468 64 D N -0.715 119.667 120.400 -0.030 0.000 2.097 64 D HA -0.150 4.492 4.640 0.004 0.000 0.195 64 D C 1.718 177.975 176.300 -0.071 0.000 0.989 64 D CA 1.324 55.276 54.000 -0.080 0.000 0.827 64 D CB -0.733 40.035 40.800 -0.054 0.000 0.966 64 D HN 0.668 nan 8.370 nan 0.000 0.456 65 Y N 1.373 121.605 120.300 -0.114 0.000 2.081 65 Y HA -0.256 4.291 4.550 -0.004 0.000 0.280 65 Y C 2.255 178.075 175.900 -0.134 0.000 1.163 65 Y CA 1.559 59.590 58.100 -0.116 0.000 1.135 65 Y CB -0.379 38.015 38.460 -0.110 0.000 0.970 65 Y HN -0.089 nan 8.280 nan 0.000 0.498 66 I N -1.064 119.535 120.570 0.048 0.000 2.127 66 I HA -0.351 3.821 4.170 0.004 0.000 0.241 66 I C 2.273 178.338 176.117 -0.087 0.000 1.075 66 I CA 1.468 62.755 61.300 -0.022 0.000 1.334 66 I CB -0.691 37.337 38.000 0.047 0.000 1.040 66 I HN 0.112 nan 8.210 nan 0.000 0.405 67 V N 0.728 120.515 119.914 -0.213 0.000 2.252 67 V HA -0.288 3.834 4.120 0.004 0.000 0.249 67 V C 2.538 178.375 176.094 -0.430 0.000 1.056 67 V CA 1.922 63.908 62.300 -0.524 0.000 1.022 67 V CB -0.736 30.555 31.823 -0.887 0.000 0.641 67 V HN 0.421 nan 8.190 nan 0.000 0.445 68 E N 0.052 120.049 120.200 -0.339 0.000 2.118 68 E HA -0.187 4.166 4.350 0.004 0.000 0.195 68 E C 2.223 178.697 176.600 -0.210 0.000 0.992 68 E CA 1.009 57.246 56.400 -0.271 0.000 0.804 68 E CB -0.356 29.192 29.700 -0.254 0.000 0.741 68 E HN 0.509 nan 8.360 nan 0.000 0.458 69 K N 0.392 120.645 120.400 -0.245 0.000 2.155 69 K HA 0.063 4.385 4.320 0.004 0.000 0.203 69 K C 2.007 178.731 176.600 0.205 0.000 1.052 69 K CA 0.936 57.168 56.287 -0.091 0.000 0.948 69 K CB -0.173 32.174 32.500 -0.256 0.000 0.728 69 K HN 0.087 nan 8.250 nan 0.000 0.448 70 A N 1.382 124.344 122.820 0.236 0.000 1.929 70 A HA -0.110 4.212 4.320 0.004 0.000 0.216 70 A C 2.249 179.923 177.584 0.149 0.000 1.176 70 A CA 0.966 53.153 52.037 0.250 0.000 0.628 70 A CB -0.339 18.854 19.000 0.322 0.000 0.816 70 A HN 0.192 nan 8.150 nan 0.000 0.444 71 R N 0.034 120.579 120.500 0.074 0.000 2.083 71 R HA -0.109 4.233 4.340 0.004 0.000 0.237 71 R C -0.807 175.549 176.300 0.095 0.000 1.137 71 R CA 1.848 58.019 56.100 0.119 0.000 0.951 71 R CB -1.016 29.287 30.300 0.006 0.000 0.851 71 R HN 0.438 nan 8.270 nan 0.000 0.434 72 P HA -0.082 nan 4.420 nan 0.000 0.234 72 P C 0.154 177.477 177.300 0.039 0.000 1.167 72 P CA 1.235 64.357 63.100 0.038 0.000 0.763 72 P CB 0.075 31.787 31.700 0.021 0.000 0.835 73 K N -1.432 118.992 120.400 0.040 0.000 2.355 73 K HA 0.186 4.508 4.320 0.004 0.000 0.198 73 K C 0.726 177.334 176.600 0.013 0.000 1.039 73 K CA -0.182 56.112 56.287 0.012 0.000 1.075 73 K CB 0.155 32.633 32.500 -0.036 0.000 0.870 73 K HN 0.114 nan 8.250 nan 0.000 0.540 74 M N 2.038 121.669 119.600 0.051 0.000 2.245 74 M HA 0.044 4.526 4.480 0.004 0.000 0.344 74 M C 0.245 176.559 176.300 0.022 0.000 1.170 74 M CA 0.140 55.467 55.300 0.046 0.000 1.135 74 M CB 0.297 32.958 32.600 0.101 0.000 1.574 74 M HN -0.151 nan 8.290 nan 0.000 0.452 75 V N 0.812 120.724 119.914 -0.003 0.000 2.876 75 V HA 0.645 4.767 4.120 0.004 0.000 0.312 75 V C -0.201 175.865 176.094 -0.047 0.000 1.085 75 V CA -1.280 61.011 62.300 -0.014 0.000 0.945 75 V CB 2.034 33.854 31.823 -0.006 0.000 1.017 75 V HN 0.875 nan 8.190 nan 0.000 0.428 94 T N 2.201 116.598 114.554 -0.263 0.000 3.011 94 T HA 0.571 4.923 4.350 0.004 0.000 0.303 94 T C -1.314 173.170 174.700 -0.361 0.000 0.997 94 T CA -0.413 61.525 62.100 -0.270 0.000 1.007 94 T CB 1.483 70.233 68.868 -0.196 0.000 1.017 94 T HN 0.719 nan 8.240 nan 0.000 0.443 95 S N 1.263 116.703 115.700 -0.433 0.000 2.694 95 S HA 0.810 5.282 4.470 0.004 0.000 0.273 95 S C -0.844 173.512 174.600 -0.407 0.000 1.180 95 S CA -1.135 56.730 58.200 -0.558 0.000 0.864 95 S CB 1.282 63.875 63.200 -1.012 0.000 1.198 95 S HN 0.829 nan 8.310 nan 0.000 0.499 96 T N -1.734 112.584 114.554 -0.392 0.000 2.887 96 T HA 0.892 5.244 4.350 0.004 0.000 0.288 96 T C -0.009 174.560 174.700 -0.217 0.000 1.021 96 T CA -0.372 61.589 62.100 -0.232 0.000 1.000 96 T CB 1.450 70.235 68.868 -0.138 0.000 1.034 96 T HN 1.430 nan 8.240 nan 0.000 0.467 97 G N -0.411 108.307 108.800 -0.138 0.000 2.695 97 G HA2 0.719 4.681 3.960 0.004 0.000 0.290 97 G HA3 0.719 4.681 3.960 0.004 0.000 0.290 97 G C -1.268 173.583 174.900 -0.082 0.000 1.410 97 G CA -0.693 44.331 45.100 -0.127 0.000 0.844 97 G HN 0.944 nan 8.290 nan 0.000 0.478 98 T N -1.431 113.039 114.554 -0.139 0.000 2.769 98 T HA 0.597 4.949 4.350 0.004 0.000 0.306 98 T C -2.109 172.436 174.700 -0.258 0.000 1.400 98 T CA -0.519 61.506 62.100 -0.125 0.000 1.007 98 T CB 1.184 69.948 68.868 -0.173 0.000 1.392 98 T HN 0.472 nan 8.240 nan 0.000 0.500 99 W N 1.005 122.160 121.300 -0.242 0.000 2.781 99 W HA 0.764 5.424 4.660 0.001 0.000 0.345 99 W C -1.225 175.049 176.519 -0.408 0.000 1.085 99 W CA -0.721 56.510 57.345 -0.189 0.000 1.198 99 W CB 1.453 30.890 29.460 -0.038 0.000 1.423 99 W HN 0.434 nan 8.180 nan 0.000 0.532 100 F N 2.155 122.313 119.950 0.347 0.000 2.444 100 F HA 0.601 5.132 4.527 0.006 0.000 0.342 100 F C 0.722 176.690 175.800 0.281 0.000 1.121 100 F CA -1.265 56.884 58.000 0.248 0.000 0.997 100 F CB 0.866 39.965 39.000 0.165 0.000 1.130 100 F HN 0.357 nan 8.300 nan 0.000 0.454 101 A N 3.565 126.601 122.820 0.361 0.000 2.540 101 A HA 0.118 4.440 4.320 0.004 0.000 0.239 101 A C 0.482 178.211 177.584 0.241 0.000 1.061 101 A CA -0.475 51.708 52.037 0.245 0.000 0.758 101 A CB -0.031 19.064 19.000 0.158 0.000 0.991 101 A HN 0.812 nan 8.150 nan 0.000 0.502 102 K N 1.726 122.249 120.400 0.205 0.000 2.440 102 K HA 0.193 4.516 4.320 0.004 0.000 0.275 102 K C 1.172 177.838 176.600 0.110 0.000 1.082 102 K CA 1.221 57.606 56.287 0.164 0.000 1.135 102 K CB -0.511 32.073 32.500 0.141 0.000 0.864 102 K HN 1.769 nan 8.250 nan 0.000 0.479 103 G N 3.197 112.051 108.800 0.089 0.000 2.159 103 G HA2 -0.302 3.660 3.960 0.004 0.000 0.256 103 G HA3 -0.302 3.660 3.960 0.004 0.000 0.256 103 G C 0.618 175.554 174.900 0.060 0.000 0.977 103 G CA 0.426 45.557 45.100 0.051 0.000 0.652 103 G HN 0.820 nan 8.290 nan 0.000 0.531 104 E N 0.081 120.340 120.200 0.099 0.000 2.204 104 E HA -0.072 4.280 4.350 0.004 0.000 0.195 104 E C 0.490 177.137 176.600 0.079 0.000 0.990 104 E CA 1.190 57.658 56.400 0.114 0.000 0.821 104 E CB 0.106 29.928 29.700 0.205 0.000 0.750 104 E HN 0.573 nan 8.360 nan 0.000 0.477 105 D N -1.294 119.130 120.400 0.038 0.000 2.990 105 D HA 0.017 4.659 4.640 0.004 0.000 0.227 105 D C 0.505 176.785 176.300 -0.033 0.000 1.249 105 D CA 0.111 54.117 54.000 0.011 0.000 0.891 105 D CB 1.828 42.611 40.800 -0.028 0.000 1.647 105 D HN 0.001 nan 8.370 nan 0.000 0.530 106 S N 1.984 117.658 115.700 -0.044 0.000 2.387 106 S HA -0.099 4.373 4.470 0.004 0.000 0.226 106 S C 2.005 176.516 174.600 -0.148 0.000 1.026 106 S CA 0.990 59.144 58.200 -0.076 0.000 0.972 106 S CB -0.360 62.804 63.200 -0.060 0.000 0.814 106 S HN 0.347 nan 8.310 nan 0.000 0.477 107 V N 2.478 122.237 119.914 -0.259 0.000 2.255 107 V HA -0.160 3.962 4.120 0.004 0.000 0.247 107 V C 2.466 178.391 176.094 -0.281 0.000 1.051 107 V CA 2.104 64.150 62.300 -0.423 0.000 1.018 107 V CB -0.730 30.462 31.823 -1.051 0.000 0.641 107 V HN 0.489 nan 8.190 nan 0.000 0.445 108 I N -0.213 120.229 120.570 -0.212 0.000 2.454 108 I HA -0.192 3.980 4.170 0.004 0.000 0.254 108 I C 2.484 178.554 176.117 -0.080 0.000 1.156 108 I CA 1.248 62.469 61.300 -0.133 0.000 1.433 108 I CB -0.331 37.583 38.000 -0.144 0.000 1.082 108 I HN 0.223 nan 8.210 nan 0.000 0.432 109 S N 0.273 115.929 115.700 -0.073 0.000 2.399 109 S HA -0.193 4.279 4.470 0.004 0.000 0.231 109 S C 2.018 176.588 174.600 -0.051 0.000 1.022 109 S CA 1.172 59.346 58.200 -0.043 0.000 0.983 109 S CB -0.136 63.043 63.200 -0.035 0.000 0.803 109 S HN 0.358 nan 8.310 nan 0.000 0.480 110 K N 0.897 121.250 120.400 -0.078 0.000 2.057 110 K HA 0.014 4.336 4.320 0.004 0.000 0.206 110 K C 1.898 178.451 176.600 -0.078 0.000 1.050 110 K CA 1.112 57.353 56.287 -0.076 0.000 0.935 110 K CB -0.203 32.236 32.500 -0.102 0.000 0.715 110 K HN 0.311 nan 8.250 nan 0.000 0.439 111 I N 0.954 121.466 120.570 -0.096 0.000 2.286 111 I HA -0.255 3.917 4.170 0.004 0.000 0.248 111 I C 1.974 178.085 176.117 -0.010 0.000 1.115 111 I CA 1.331 62.572 61.300 -0.098 0.000 1.392 111 I CB -0.194 37.750 38.000 -0.093 0.000 1.065 111 I HN 0.246 nan 8.210 nan 0.000 0.418 112 E N 0.895 121.098 120.200 0.004 0.000 2.110 112 E HA -0.225 4.127 4.350 0.004 0.000 0.193 112 E C 2.141 178.749 176.600 0.015 0.000 0.988 112 E CA 1.095 57.520 56.400 0.041 0.000 0.804 112 E CB 0.014 29.732 29.700 0.030 0.000 0.745 112 E HN 0.425 nan 8.360 nan 0.000 0.458 113 K N 0.461 120.857 120.400 -0.007 0.000 2.097 113 K HA -0.119 4.203 4.320 0.004 0.000 0.205 113 K C 2.222 178.869 176.600 0.079 0.000 1.050 113 K CA 0.747 57.040 56.287 0.010 0.000 0.938 113 K CB -0.066 32.440 32.500 0.010 0.000 0.718 113 K HN -0.029 nan 8.250 nan 0.000 0.442 114 R N 0.977 121.511 120.500 0.056 0.000 2.083 114 R HA -0.148 4.194 4.340 0.004 0.000 0.237 114 R C 2.061 178.509 176.300 0.247 0.000 1.137 114 R CA 1.463 57.611 56.100 0.081 0.000 0.951 114 R CB -0.272 29.940 30.300 -0.146 0.000 0.851 114 R HN -0.018 nan 8.270 nan 0.000 0.434 115 V N 1.059 121.145 119.914 0.288 0.000 2.332 115 V HA -0.248 3.874 4.120 0.004 0.000 0.248 115 V C 2.486 178.753 176.094 0.288 0.000 1.055 115 V CA 1.936 64.423 62.300 0.312 0.000 1.038 115 V CB -0.772 31.205 31.823 0.256 0.000 0.651 115 V HN 0.562 nan 8.190 nan 0.000 0.450 116 A N -0.817 122.154 122.820 0.252 0.000 1.902 116 A HA -0.268 4.054 4.320 0.004 0.000 0.217 116 A C 2.191 180.036 177.584 0.436 0.000 1.181 116 A CA 1.899 54.072 52.037 0.227 0.000 0.623 116 A CB -0.392 18.529 19.000 -0.132 0.000 0.818 116 A HN 0.638 nan 8.150 nan 0.000 0.443 117 Q N -1.065 118.969 119.800 0.391 0.000 2.096 117 Q HA -0.028 4.314 4.340 0.004 0.000 0.197 117 Q C 2.132 178.268 176.000 0.228 0.000 0.964 117 Q CA 1.212 57.215 55.803 0.332 0.000 0.838 117 Q CB -0.306 28.570 28.738 0.230 0.000 0.906 117 Q HN 0.487 nan 8.270 nan 0.000 0.444 118 V N 1.265 121.322 119.914 0.239 0.000 2.427 118 V HA -0.193 3.929 4.120 0.004 0.000 0.248 118 V C 2.208 178.365 176.094 0.105 0.000 1.051 118 V CA 2.357 64.771 62.300 0.189 0.000 1.048 118 V CB -0.459 31.503 31.823 0.232 0.000 0.666 118 V HN 0.619 nan 8.190 nan 0.000 0.456 119 T N -2.906 111.721 114.554 0.121 0.000 3.088 119 T HA 0.031 4.383 4.350 0.004 0.000 0.259 119 T C 1.139 175.944 174.700 0.175 0.000 1.122 119 T CA 0.683 62.839 62.100 0.092 0.000 1.095 119 T CB -0.370 68.530 68.868 0.053 0.000 0.930 119 T HN 0.554 nan 8.240 nan 0.000 0.508 120 M N -0.172 119.578 119.600 0.249 0.000 2.576 120 M HA -0.136 4.347 4.480 0.004 0.000 0.200 120 M C -0.821 175.773 176.300 0.490 0.000 0.487 120 M CA 0.523 56.011 55.300 0.314 0.000 0.553 120 M CB -2.152 30.527 32.600 0.133 0.000 2.042 120 M HN 0.410 nan 8.290 nan 0.000 0.758 121 I N 0.160 121.020 120.570 0.483 0.000 2.436 121 I HA 0.454 4.626 4.170 0.004 0.000 0.289 121 I C -2.034 174.138 176.117 0.092 0.000 1.010 121 I CA -2.184 59.314 61.300 0.329 0.000 1.098 121 I CB 1.999 40.139 38.000 0.232 0.000 1.266 121 I HN -0.208 nan 8.210 nan 0.000 0.434 122 P HA 0.105 nan 4.420 nan 0.000 0.269 122 P C 0.775 177.846 177.300 -0.381 0.000 1.215 122 P CA -0.164 62.533 63.100 -0.672 0.000 0.780 122 P CB 0.781 32.294 31.700 -0.312 0.000 0.898 123 L N 1.289 122.172 121.223 -0.566 0.000 2.265 123 L HA -0.183 4.159 4.340 0.004 0.000 0.215 123 L C 2.282 179.053 176.870 -0.165 0.000 1.117 123 L CA 1.283 55.797 54.840 -0.544 0.000 0.782 123 L CB -0.720 41.085 42.059 -0.424 0.000 0.914 123 L HN 0.502 nan 8.230 nan 0.000 0.441 124 E N -0.246 119.898 120.200 -0.093 0.000 2.265 124 E HA -0.224 4.128 4.350 0.004 0.000 0.196 124 E C 1.073 177.720 176.600 0.078 0.000 0.996 124 E CA 1.228 57.625 56.400 -0.005 0.000 0.832 124 E CB -0.588 29.104 29.700 -0.014 0.000 0.756 124 E HN 0.481 nan 8.360 nan 0.000 0.491 125 N N 0.300 119.094 118.700 0.157 0.000 2.461 125 N HA 0.001 4.743 4.740 0.004 0.000 0.188 125 N C -0.116 175.591 175.510 0.327 0.000 1.134 125 N CA 0.342 53.532 53.050 0.234 0.000 0.878 125 N CB -0.080 38.543 38.487 0.226 0.000 0.972 125 N HN 0.384 nan 8.380 nan 0.000 0.456 126 H N 0.416 119.554 119.070 0.113 0.000 2.467 126 H HA 0.229 4.787 4.556 0.004 0.000 0.331 126 H C 0.048 175.492 175.328 0.193 0.000 1.120 126 H CA -0.492 55.654 56.048 0.163 0.000 1.270 126 H CB 1.359 31.179 29.762 0.097 0.000 1.466 126 H HN 0.152 nan 8.280 nan 0.000 0.504 127 E N 1.157 121.590 120.200 0.388 0.000 2.322 127 E HA 0.208 4.560 4.350 0.004 0.000 0.257 127 E C 0.746 177.580 176.600 0.391 0.000 1.155 127 E CA -0.836 55.786 56.400 0.370 0.000 0.936 127 E CB 0.987 30.994 29.700 0.512 0.000 1.130 127 E HN 0.661 nan 8.360 nan 0.000 0.465 128 G N 0.153 109.207 108.800 0.424 0.000 2.418 128 G HA2 0.174 4.136 3.960 0.004 0.000 0.276 128 G HA3 0.174 4.136 3.960 0.004 0.000 0.276 128 G C -0.788 174.408 174.900 0.494 0.000 1.442 128 G CA -0.323 45.053 45.100 0.461 0.000 1.066 128 G HN 0.213 nan 8.290 nan 0.000 0.553 129 L N -0.432 121.056 121.223 0.442 0.000 2.305 129 L HA 0.397 4.740 4.340 0.004 0.000 0.284 129 L C 0.035 176.861 176.870 -0.072 0.000 1.013 129 L CA -0.470 54.486 54.840 0.192 0.000 0.819 129 L CB 1.725 43.926 42.059 0.236 0.000 1.227 129 L HN 0.603 nan 8.230 nan 0.000 0.417 130 Q N 3.975 123.395 119.800 -0.634 0.000 2.257 130 Q HA 0.576 4.918 4.340 0.004 0.000 0.255 130 Q C -1.740 173.963 176.000 -0.495 0.000 0.920 130 Q CA -0.619 54.504 55.803 -1.133 0.000 0.927 130 Q CB 1.644 29.395 28.738 -1.646 0.000 1.229 130 Q HN 0.544 nan 8.270 nan 0.000 0.433 131 V N 5.975 125.692 119.914 -0.328 0.000 2.448 131 V HA 0.448 4.570 4.120 0.004 0.000 0.295 131 V C -0.280 175.769 176.094 -0.075 0.000 1.025 131 V CA -0.631 61.632 62.300 -0.061 0.000 0.859 131 V CB 1.527 33.438 31.823 0.146 0.000 0.988 131 V HN 0.759 nan 8.190 nan 0.000 0.431 132 L N 4.434 125.646 121.223 -0.018 0.000 2.334 132 L HA 0.632 4.975 4.340 0.004 0.000 0.273 132 L C -0.355 176.442 176.870 -0.121 0.000 1.013 132 L CA -0.606 54.173 54.840 -0.101 0.000 0.816 132 L CB 1.895 43.919 42.059 -0.057 0.000 1.278 132 L HN 0.688 nan 8.230 nan 0.000 0.431 133 H N 1.967 120.703 119.070 -0.557 0.000 2.609 133 H HA 0.440 4.999 4.556 0.005 0.000 0.344 133 H C -1.798 173.183 175.328 -0.579 0.000 1.040 133 H CA -0.570 54.950 56.048 -0.879 0.000 1.216 133 H CB 1.536 30.336 29.762 -1.604 0.000 1.529 133 H HN 0.476 nan 8.280 nan 0.000 0.519 134 Y N 3.098 123.112 120.300 -0.478 0.000 2.446 134 Y HA 0.319 4.871 4.550 0.003 0.000 0.345 134 Y C -0.239 175.483 175.900 -0.296 0.000 0.984 134 Y CA -0.718 57.151 58.100 -0.385 0.000 1.058 134 Y CB 1.847 40.213 38.460 -0.158 0.000 1.220 134 Y HN 0.782 nan 8.280 nan 0.000 0.455 135 H N -1.415 117.537 119.070 -0.197 0.000 3.064 135 H HA 0.389 4.947 4.556 0.004 0.000 0.352 135 H C -1.492 173.805 175.328 -0.053 0.000 1.260 135 H CA -1.416 54.579 56.048 -0.088 0.000 1.160 135 H CB 1.556 31.267 29.762 -0.085 0.000 1.879 135 H HN 0.602 nan 8.280 nan 0.000 0.544 136 D N 1.782 122.207 120.400 0.041 0.000 2.760 136 D HA -0.156 4.486 4.640 0.004 0.000 0.244 136 D C 1.162 177.426 176.300 -0.060 0.000 1.123 136 D CA 1.960 55.960 54.000 0.001 0.000 0.719 136 D CB -1.312 39.503 40.800 0.024 0.000 1.045 136 D HN 1.453 nan 8.370 nan 0.000 0.426 137 G N 0.214 108.997 108.800 -0.028 0.000 2.284 137 G HA2 -0.364 3.598 3.960 0.004 0.000 0.247 137 G HA3 -0.364 3.598 3.960 0.004 0.000 0.247 137 G C 0.433 175.316 174.900 -0.029 0.000 1.012 137 G CA 0.550 45.632 45.100 -0.029 0.000 0.618 137 G HN 0.502 nan 8.290 nan 0.000 0.521 138 Q N 0.907 120.673 119.800 -0.057 0.000 2.386 138 Q HA 0.445 4.787 4.340 0.004 0.000 0.282 138 Q C 0.609 176.708 176.000 0.166 0.000 1.050 138 Q CA 1.309 57.104 55.803 -0.014 0.000 0.918 138 Q CB 0.473 29.133 28.738 -0.130 0.000 1.266 138 Q HN 0.815 nan 8.270 nan 0.000 0.423 139 K N -0.152 120.385 120.400 0.229 0.000 2.644 139 K HA 0.452 4.774 4.320 0.004 0.000 0.284 139 K C -1.880 174.919 176.600 0.333 0.000 1.023 139 K CA -0.946 55.484 56.287 0.238 0.000 0.809 139 K CB 0.947 33.502 32.500 0.090 0.000 1.504 139 K HN 0.400 nan 8.250 nan 0.000 0.365 140 Y N 1.274 121.667 120.300 0.156 0.000 2.298 140 Y HA 0.281 4.833 4.550 0.003 0.000 0.322 140 Y C -1.142 174.801 175.900 0.072 0.000 1.138 140 Y CA -1.093 57.097 58.100 0.150 0.000 1.127 140 Y CB 1.596 40.208 38.460 0.252 0.000 1.178 140 Y HN 0.623 nan 8.280 nan 0.000 0.428 141 E N 5.724 126.121 120.200 0.329 0.000 2.436 141 E HA 0.110 4.462 4.350 0.004 0.000 0.262 141 E C -2.446 174.195 176.600 0.070 0.000 1.063 141 E CA -1.646 54.841 56.400 0.145 0.000 0.944 141 E CB 0.198 29.953 29.700 0.091 0.000 0.950 141 E HN 0.351 nan 8.360 nan 0.000 0.444 142 P HA 0.031 nan 4.420 nan 0.000 0.267 142 P C -0.399 176.703 177.300 -0.329 0.000 1.205 142 P CA 0.684 63.614 63.100 -0.283 0.000 0.765 142 P CB 0.391 31.945 31.700 -0.244 0.000 0.828 143 H N 0.929 119.661 119.070 -0.564 0.000 2.943 143 H HA 0.431 4.989 4.556 0.003 0.000 0.323 143 H C -1.212 173.664 175.328 -0.754 0.000 1.296 143 H CA -0.840 54.850 56.048 -0.596 0.000 1.155 143 H CB 0.472 29.994 29.762 -0.400 0.000 1.882 143 H HN 0.236 nan 8.280 nan 0.000 0.553 144 Y N -0.308 119.932 120.300 -0.100 0.000 2.457 144 Y HA 0.193 4.745 4.550 0.003 0.000 0.333 144 Y C 0.671 176.518 175.900 -0.088 0.000 1.119 144 Y CA -0.664 57.275 58.100 -0.269 0.000 1.143 144 Y CB 1.213 39.210 38.460 -0.770 0.000 1.230 144 Y HN 0.568 nan 8.280 nan 0.000 0.469 145 D N 0.014 120.471 120.400 0.096 0.000 2.305 145 D HA -0.040 4.602 4.640 0.004 0.000 0.206 145 D C -0.057 176.166 176.300 -0.128 0.000 0.974 145 D CA 0.681 54.700 54.000 0.032 0.000 0.871 145 D CB -0.008 40.914 40.800 0.203 0.000 0.947 145 D HN 0.553 nan 8.370 nan 0.000 0.516 146 Y N -1.076 119.261 120.300 0.062 0.000 2.300 146 Y HA 0.397 4.949 4.550 0.003 0.000 0.328 146 Y C 0.015 175.890 175.900 -0.040 0.000 1.270 146 Y CA -1.514 56.597 58.100 0.019 0.000 1.352 146 Y CB 0.076 38.590 38.460 0.090 0.000 1.286 146 Y HN -0.338 nan 8.280 nan 0.000 0.536 147 F N 2.920 123.003 119.950 0.221 0.000 2.590 147 F HA -0.037 4.492 4.527 0.003 0.000 0.389 147 F C 1.740 177.677 175.800 0.228 0.000 1.049 147 F CA 0.099 58.154 58.000 0.091 0.000 1.199 147 F CB 0.229 39.231 39.000 0.003 0.000 1.058 147 F HN 0.655 nan 8.300 nan 0.000 0.556 148 H N 0.744 120.025 119.070 0.352 0.000 2.682 148 H HA 0.115 4.673 4.556 0.004 0.000 0.293 148 H C -0.642 174.780 175.328 0.158 0.000 1.080 148 H CA -0.058 56.152 56.048 0.271 0.000 1.189 148 H CB -0.229 29.614 29.762 0.134 0.000 1.311 148 H HN 0.467 nan 8.280 nan 0.000 0.599 149 D N 1.183 121.692 120.400 0.182 0.000 2.591 149 D HA 0.091 4.733 4.640 0.004 0.000 0.222 149 D C -2.275 174.063 176.300 0.064 0.000 1.360 149 D CA -1.783 52.275 54.000 0.096 0.000 0.967 149 D CB 2.205 43.049 40.800 0.074 0.000 1.456 149 D HN -0.017 nan 8.370 nan 0.000 0.588 150 P HA -0.057 nan 4.420 nan 0.000 0.229 150 P C 1.406 178.669 177.300 -0.062 0.000 1.160 150 P CA 0.432 63.525 63.100 -0.012 0.000 0.777 150 P CB 0.077 31.749 31.700 -0.047 0.000 0.814 151 V N -3.400 116.471 119.914 -0.071 0.000 3.444 151 V HA 0.044 4.166 4.120 0.004 0.000 0.271 151 V C 1.346 177.331 176.094 -0.180 0.000 1.188 151 V CA 1.316 63.559 62.300 -0.095 0.000 1.168 151 V CB -1.648 30.136 31.823 -0.064 0.000 0.810 151 V HN -0.069 nan 8.190 nan 0.000 0.500 152 N N 1.296 119.814 118.700 -0.303 0.000 2.299 152 N HA 0.338 5.080 4.740 0.004 0.000 0.187 152 N C 0.661 175.584 175.510 -0.978 0.000 1.099 152 N CA 0.861 53.542 53.050 -0.615 0.000 0.867 152 N CB 0.513 38.572 38.487 -0.713 0.000 0.974 152 N HN 0.669 nan 8.380 nan 0.000 0.477 153 A N 0.331 122.782 122.820 -0.615 0.000 2.253 153 A HA 0.703 5.025 4.320 0.004 0.000 0.316 153 A C 0.819 178.328 177.584 -0.125 0.000 1.327 153 A CA -0.539 51.300 52.037 -0.331 0.000 0.917 153 A CB 0.184 19.180 19.000 -0.006 0.000 1.162 153 A HN 0.146 nan 8.150 nan 0.000 0.535 154 G N 1.944 110.696 108.800 -0.080 0.000 2.537 154 G HA2 0.514 4.476 3.960 0.004 0.000 0.297 154 G HA3 0.514 4.476 3.960 0.004 0.000 0.297 154 G C -1.674 173.194 174.900 -0.054 0.000 1.310 154 G CA -1.307 43.748 45.100 -0.074 0.000 1.027 154 G HN 0.384 nan 8.290 nan 0.000 0.505 155 P HA -0.002 nan 4.420 nan 0.000 0.217 155 P C 1.284 178.527 177.300 -0.093 0.000 1.150 155 P CA 0.983 64.049 63.100 -0.057 0.000 0.832 155 P CB 0.297 31.963 31.700 -0.056 0.000 0.787 156 E N -1.584 118.511 120.200 -0.176 0.000 2.204 156 E HA -0.164 4.188 4.350 0.004 0.000 0.194 156 E C 1.740 178.149 176.600 -0.318 0.000 0.989 156 E CA 0.974 57.219 56.400 -0.257 0.000 0.824 156 E CB -0.789 28.704 29.700 -0.344 0.000 0.756 156 E HN 0.426 nan 8.360 nan 0.000 0.477 157 H N -1.029 117.982 119.070 -0.098 0.000 2.551 157 H HA 0.216 4.774 4.556 0.003 0.000 0.266 157 H C 1.198 176.345 175.328 -0.301 0.000 0.977 157 H CA 0.940 56.883 56.048 -0.176 0.000 1.163 157 H CB 0.435 30.151 29.762 -0.076 0.000 1.381 157 H HN 0.281 nan 8.280 nan 0.000 0.581 158 G N 0.165 108.936 108.800 -0.048 0.000 2.132 158 G HA2 -0.111 3.852 3.960 0.004 0.000 0.228 158 G HA3 -0.111 3.852 3.960 0.004 0.000 0.228 158 G C 0.838 175.836 174.900 0.163 0.000 1.000 158 G CA 0.490 45.598 45.100 0.013 0.000 0.693 158 G HN 0.884 nan 8.290 nan 0.000 0.515 159 G N -1.055 107.839 108.800 0.156 0.000 2.645 159 G HA2 0.024 3.986 3.960 0.004 0.000 0.239 159 G HA3 0.024 3.986 3.960 0.004 0.000 0.239 159 G C 0.048 175.130 174.900 0.303 0.000 1.331 159 G CA 0.249 45.452 45.100 0.172 0.000 0.890 159 G HN 1.086 nan 8.290 nan 0.000 0.572 160 Q N 0.416 120.334 119.800 0.197 0.000 2.395 160 Q HA 0.182 4.524 4.340 0.004 0.000 0.271 160 Q C 1.122 177.163 176.000 0.068 0.000 1.026 160 Q CA 0.217 56.126 55.803 0.177 0.000 0.900 160 Q CB 0.379 29.186 28.738 0.115 0.000 1.266 160 Q HN 0.518 nan 8.270 nan 0.000 0.430 161 R N 0.776 121.210 120.500 -0.110 0.000 2.449 161 R HA 0.018 4.360 4.340 0.004 0.000 0.296 161 R C 0.982 177.244 176.300 -0.062 0.000 1.047 161 R CA -0.111 55.790 56.100 -0.332 0.000 1.018 161 R CB 0.527 30.618 30.300 -0.348 0.000 0.962 161 R HN 0.428 nan 8.270 nan 0.000 0.428 162 V N 4.027 123.905 119.914 -0.059 0.000 2.908 162 V HA 0.135 4.258 4.120 0.004 0.000 0.240 162 V C -0.050 176.014 176.094 -0.049 0.000 1.117 162 V CA 0.707 63.032 62.300 0.042 0.000 1.133 162 V CB 1.109 32.997 31.823 0.108 0.000 0.857 162 V HN 0.375 nan 8.190 nan 0.000 0.478 163 V N 0.899 120.702 119.914 -0.184 0.000 2.540 163 V HA 0.515 4.637 4.120 0.004 0.000 0.302 163 V C -0.294 175.590 176.094 -0.351 0.000 1.035 163 V CA -0.334 61.728 62.300 -0.398 0.000 0.873 163 V CB 1.758 33.282 31.823 -0.499 0.000 0.992 163 V HN 0.373 nan 8.190 nan 0.000 0.428 164 T N 5.779 119.975 114.554 -0.596 0.000 2.797 164 T HA 0.614 4.967 4.350 0.004 0.000 0.279 164 T C -0.433 173.830 174.700 -0.729 0.000 0.991 164 T CA -0.272 61.442 62.100 -0.644 0.000 0.979 164 T CB 1.237 69.549 68.868 -0.926 0.000 0.943 164 T HN 0.627 nan 8.240 nan 0.000 0.444 165 M N 4.716 123.980 119.600 -0.559 0.000 2.085 165 M HA 0.538 5.020 4.480 0.004 0.000 0.309 165 M C -1.890 174.136 176.300 -0.457 0.000 0.947 165 M CA -0.543 54.471 55.300 -0.478 0.000 0.918 165 M CB 0.535 32.885 32.600 -0.417 0.000 1.504 165 M HN 0.472 nan 8.290 nan 0.000 0.420 166 L N 5.963 126.932 121.223 -0.424 0.000 2.257 166 L HA 0.532 4.875 4.340 0.004 0.000 0.290 166 L C -0.853 175.674 176.870 -0.572 0.000 1.044 166 L CA -0.070 54.495 54.840 -0.458 0.000 0.810 166 L CB 1.214 43.037 42.059 -0.393 0.000 1.193 166 L HN 0.805 nan 8.230 nan 0.000 0.425 167 M N 4.189 123.509 119.600 -0.466 0.000 2.101 167 M HA 0.329 4.812 4.480 0.004 0.000 0.340 167 M C -1.327 174.782 176.300 -0.318 0.000 1.057 167 M CA -0.536 54.562 55.300 -0.337 0.000 0.984 167 M CB 1.055 33.581 32.600 -0.122 0.000 1.560 167 M HN 0.264 nan 8.290 nan 0.000 0.435 168 Y N 3.994 124.327 120.300 0.055 0.000 2.436 168 Y HA 0.156 4.708 4.550 0.004 0.000 0.343 168 Y C 0.844 176.805 175.900 0.101 0.000 1.008 168 Y CA -0.203 57.948 58.100 0.085 0.000 1.241 168 Y CB 0.148 38.651 38.460 0.072 0.000 1.153 168 Y HN 0.652 nan 8.280 nan 0.000 0.521 169 L N 2.023 123.403 121.223 0.261 0.000 2.529 169 L HA 0.115 4.457 4.340 0.004 0.000 0.223 169 L C 0.643 177.614 176.870 0.169 0.000 1.113 169 L CA 0.297 55.248 54.840 0.186 0.000 0.861 169 L CB -0.139 42.023 42.059 0.170 0.000 1.012 169 L HN 0.653 nan 8.230 nan 0.000 0.461 170 T N -4.426 110.273 114.554 0.240 0.000 2.896 170 T HA 0.410 4.762 4.350 0.004 0.000 0.297 170 T C -0.217 174.578 174.700 0.158 0.000 1.108 170 T CA -0.606 61.605 62.100 0.185 0.000 1.004 170 T CB 2.072 71.087 68.868 0.246 0.000 1.159 170 T HN -0.240 nan 8.240 nan 0.000 0.499 171 T N 1.845 116.458 114.554 0.098 0.000 2.771 171 T HA 0.584 4.937 4.350 0.004 0.000 0.291 171 T C -0.101 174.631 174.700 0.054 0.000 0.954 171 T CA -0.452 61.678 62.100 0.049 0.000 1.045 171 T CB 0.821 69.702 68.868 0.020 0.000 0.917 171 T HN 0.594 nan 8.240 nan 0.000 0.484 172 V N 3.039 122.969 119.914 0.026 0.000 2.769 172 V HA 0.477 4.600 4.120 0.004 0.000 0.312 172 V C 0.922 177.014 176.094 -0.003 0.000 1.058 172 V CA -0.524 61.798 62.300 0.036 0.000 0.952 172 V CB 1.980 33.822 31.823 0.032 0.000 1.019 172 V HN 1.030 nan 8.190 nan 0.000 0.445 173 E N 1.789 121.993 120.200 0.006 0.000 3.441 173 E HA 0.276 4.628 4.350 0.004 0.000 0.195 173 E C 0.233 176.828 176.600 -0.008 0.000 1.172 173 E CA -0.162 56.243 56.400 0.007 0.000 1.457 173 E CB 0.794 30.512 29.700 0.030 0.000 1.388 173 E HN 0.699 nan 8.360 nan 0.000 0.551 174 E N -0.071 120.131 120.200 0.004 0.000 2.288 174 E HA 0.442 4.794 4.350 0.004 0.000 0.268 174 E C -0.208 176.394 176.600 0.002 0.000 0.885 174 E CA -0.028 56.369 56.400 -0.004 0.000 0.767 174 E CB 1.839 31.539 29.700 0.001 0.000 1.220 174 E HN 0.529 nan 8.360 nan 0.000 0.427 175 G N 1.613 110.414 108.800 0.002 0.000 2.591 175 G HA2 -0.233 3.729 3.960 0.004 0.000 0.278 175 G HA3 -0.233 3.729 3.960 0.004 0.000 0.278 175 G C 0.792 175.690 174.900 -0.002 0.000 1.293 175 G CA 0.237 45.344 45.100 0.012 0.000 0.930 175 G HN 1.517 nan 8.290 nan 0.000 0.562 176 G N -1.941 106.849 108.800 -0.017 0.000 2.176 176 G HA2 -0.100 3.862 3.960 0.004 0.000 0.253 176 G HA3 -0.100 3.862 3.960 0.004 0.000 0.253 176 G C 0.243 175.112 174.900 -0.052 0.000 0.979 176 G CA 1.362 46.428 45.100 -0.057 0.000 0.641 176 G HN 1.448 nan 8.290 nan 0.000 0.530 177 E N 1.307 121.507 120.200 -0.000 0.000 2.467 177 E HA 0.405 4.757 4.350 0.004 0.000 0.264 177 E C 0.726 177.329 176.600 0.005 0.000 1.020 177 E CA 0.818 57.236 56.400 0.030 0.000 0.945 177 E CB 0.370 30.149 29.700 0.132 0.000 0.942 177 E HN 0.179 nan 8.360 nan 0.000 0.449 178 T N 1.972 116.549 114.554 0.037 0.000 2.814 178 T HA 0.280 4.632 4.350 0.004 0.000 0.297 178 T C -0.507 174.178 174.700 -0.026 0.000 0.956 178 T CA -0.462 61.668 62.100 0.049 0.000 1.123 178 T CB 0.645 69.604 68.868 0.152 0.000 0.902 178 T HN 0.198 nan 8.240 nan 0.000 0.528 179 V N 5.392 125.265 119.914 -0.068 0.000 2.628 179 V HA 0.624 4.746 4.120 0.004 0.000 0.306 179 V C -1.275 174.721 176.094 -0.163 0.000 1.045 179 V CA -0.933 61.292 62.300 -0.125 0.000 0.905 179 V CB 1.531 33.282 31.823 -0.120 0.000 0.997 179 V HN 0.750 nan 8.190 nan 0.000 0.436 180 L N 8.316 129.422 121.223 -0.196 0.000 2.445 180 L HA 0.477 4.819 4.340 0.004 0.000 0.252 180 L C -1.874 174.887 176.870 -0.181 0.000 1.105 180 L CA -1.124 53.583 54.840 -0.221 0.000 0.943 180 L CB 1.396 43.284 42.059 -0.285 0.000 1.277 180 L HN 0.433 nan 8.230 nan 0.000 0.465 181 P HA -0.128 nan 4.420 nan 0.000 0.216 181 P C 0.790 178.030 177.300 -0.100 0.000 1.153 181 P CA 1.258 64.279 63.100 -0.131 0.000 0.858 181 P CB 0.224 31.847 31.700 -0.129 0.000 0.789 182 N N -0.879 117.770 118.700 -0.086 0.000 2.521 182 N HA 0.064 4.806 4.740 0.004 0.000 0.188 182 N C 0.613 176.102 175.510 -0.035 0.000 1.146 182 N CA 0.179 53.208 53.050 -0.036 0.000 0.893 182 N CB -0.706 37.791 38.487 0.018 0.000 0.975 182 N HN 0.099 nan 8.380 nan 0.000 0.451 183 A N 0.690 123.467 122.820 -0.072 0.000 2.466 183 A HA 0.016 4.338 4.320 0.004 0.000 0.238 183 A C 1.365 178.917 177.584 -0.054 0.000 1.074 183 A CA -0.187 51.807 52.037 -0.072 0.000 0.774 183 A CB 0.393 19.321 19.000 -0.121 0.000 1.015 183 A HN 0.254 nan 8.150 nan 0.000 0.498 184 E N 0.140 120.320 120.200 -0.032 0.000 2.058 184 E HA -0.185 4.167 4.350 0.004 0.000 0.194 184 E C 0.326 176.902 176.600 -0.040 0.000 0.997 184 E CA 1.437 57.826 56.400 -0.018 0.000 0.801 184 E CB 0.035 29.741 29.700 0.008 0.000 0.746 184 E HN 0.762 nan 8.360 nan 0.000 0.450 185 Q N -0.026 119.736 119.800 -0.064 0.000 2.353 185 Q HA 0.366 4.708 4.340 0.004 0.000 0.268 185 Q C -1.082 174.845 176.000 -0.122 0.000 1.045 185 Q CA -0.485 55.270 55.803 -0.080 0.000 0.811 185 Q CB 2.313 31.007 28.738 -0.073 0.000 1.305 185 Q HN -0.089 nan 8.270 nan 0.000 0.447 186 K N 0.706 121.027 120.400 -0.132 0.000 2.166 186 K HA 0.513 4.835 4.320 0.004 0.000 0.245 186 K C -0.150 176.308 176.600 -0.236 0.000 0.967 186 K CA -0.804 55.371 56.287 -0.186 0.000 0.863 186 K CB 1.705 34.112 32.500 -0.155 0.000 1.107 186 K HN 0.453 nan 8.250 nan 0.000 0.436 187 V N -1.263 118.421 119.914 -0.384 0.000 3.133 187 V HA 0.352 4.475 4.120 0.004 0.000 0.305 187 V C 0.536 176.398 176.094 -0.386 0.000 1.084 187 V CA 0.238 62.219 62.300 -0.532 0.000 1.089 187 V CB 1.134 32.199 31.823 -1.263 0.000 1.073 187 V HN 1.080 nan 8.190 nan 0.000 0.477 188 T N -1.634 112.777 114.554 -0.239 0.000 3.328 188 T HA 0.380 4.732 4.350 0.004 0.000 0.297 188 T C 0.613 175.397 174.700 0.140 0.000 0.882 188 T CA 0.351 62.415 62.100 -0.059 0.000 0.906 188 T CB -0.670 68.176 68.868 -0.036 0.000 1.210 188 T HN 1.366 nan 8.240 nan 0.000 0.631 193 S N 0.569 116.419 115.700 0.249 0.000 2.585 193 S HA 0.148 4.620 4.470 0.004 0.000 0.273 193 S C 1.087 175.738 174.600 0.084 0.000 1.339 193 S CA -0.351 57.921 58.200 0.119 0.000 1.028 193 S CB 1.608 64.853 63.200 0.075 0.000 0.906 193 S HN 0.549 nan 8.310 nan 0.000 0.528 194 E N 0.227 120.455 120.200 0.046 0.000 2.086 194 E HA -0.230 4.122 4.350 0.004 0.000 0.200 194 E C 2.214 178.809 176.600 -0.008 0.000 1.012 194 E CA 1.583 57.992 56.400 0.015 0.000 0.812 194 E CB -0.792 28.913 29.700 0.008 0.000 0.743 194 E HN 0.841 nan 8.360 nan 0.000 0.453 195 c N 1.111 119.709 118.600 -0.004 0.000 2.376 195 c HA -0.214 4.358 4.570 0.004 0.000 0.275 195 c C 3.002 177.065 174.090 -0.046 0.000 1.200 195 c CA 1.707 58.023 56.329 -0.022 0.000 1.756 195 c CB -1.079 41.425 42.510 -0.010 0.000 2.050 195 c HN 0.516 nan 8.230 nan 0.000 0.460 196 A N -0.279 122.523 122.820 -0.031 0.000 1.972 196 A HA -0.129 4.193 4.320 0.004 0.000 0.219 196 A C 2.141 179.602 177.584 -0.204 0.000 1.169 196 A CA 1.590 53.568 52.037 -0.099 0.000 0.635 196 A CB -0.606 18.389 19.000 -0.009 0.000 0.810 196 A HN 0.797 nan 8.150 nan 0.000 0.446 197 K N -0.529 119.781 120.400 -0.150 0.000 2.574 197 K HA 0.005 4.327 4.320 0.004 0.000 0.193 197 K C 1.613 178.126 176.600 -0.145 0.000 1.035 197 K CA 0.357 56.538 56.287 -0.176 0.000 0.982 197 K CB -0.065 32.375 32.500 -0.099 0.000 0.795 197 K HN 0.396 nan 8.250 nan 0.000 0.491 198 R N -0.178 120.244 120.500 -0.129 0.000 2.240 198 R HA 0.028 4.370 4.340 0.004 0.000 0.203 198 R C 0.999 177.222 176.300 -0.129 0.000 1.011 198 R CA 0.439 56.473 56.100 -0.110 0.000 1.007 198 R CB 0.524 30.770 30.300 -0.090 0.000 0.911 198 R HN 0.174 nan 8.270 nan 0.000 0.468 199 G N -0.256 108.443 108.800 -0.169 0.000 2.846 199 G HA2 0.287 4.249 3.960 0.004 0.000 0.299 199 G HA3 0.287 4.249 3.960 0.004 0.000 0.299 199 G C -1.805 172.954 174.900 -0.235 0.000 1.242 199 G CA -0.825 44.168 45.100 -0.178 0.000 0.800 199 G HN 0.015 nan 8.290 nan 0.000 0.538 200 L N 1.147 122.237 121.223 -0.223 0.000 2.410 200 L HA 0.687 5.029 4.340 0.004 0.000 0.273 200 L C 0.497 177.200 176.870 -0.277 0.000 1.152 200 L CA 0.165 54.849 54.840 -0.259 0.000 0.855 200 L CB 0.524 42.457 42.059 -0.210 0.000 1.129 200 L HN 0.898 nan 8.230 nan 0.000 0.463 201 A N 4.730 127.325 122.820 -0.376 0.000 2.384 201 A HA 0.849 5.171 4.320 0.004 0.000 0.312 201 A C -1.314 176.204 177.584 -0.110 0.000 1.113 201 A CA -0.618 51.249 52.037 -0.283 0.000 0.779 201 A CB 1.773 20.540 19.000 -0.388 0.000 1.307 201 A HN 0.521 nan 8.150 nan 0.000 0.436 202 V N 1.800 121.736 119.914 0.038 0.000 2.588 202 V HA 0.314 4.436 4.120 0.004 0.000 0.304 202 V C -0.231 175.906 176.094 0.071 0.000 1.042 202 V CA -0.823 61.542 62.300 0.109 0.000 0.877 202 V CB 1.988 33.866 31.823 0.092 0.000 0.996 202 V HN 0.885 nan 8.190 nan 0.000 0.425 203 K N 4.954 125.389 120.400 0.059 0.000 2.339 203 K HA 0.302 4.624 4.320 0.004 0.000 0.286 203 K C -2.486 173.850 176.600 -0.440 0.000 1.050 203 K CA -1.499 54.713 56.287 -0.125 0.000 0.956 203 K CB 1.053 33.453 32.500 -0.166 0.000 0.990 203 K HN 0.351 nan 8.250 nan 0.000 0.475 204 P HA 0.128 nan 4.420 nan 0.000 0.267 204 P C -0.689 176.413 177.300 -0.331 0.000 1.328 204 P CA 0.165 62.760 63.100 -0.842 0.000 0.990 204 P CB 0.017 31.496 31.700 -0.370 0.000 1.168 205 I N 2.612 123.020 120.570 -0.270 0.000 2.336 205 I HA 0.216 4.388 4.170 0.004 0.000 0.292 205 I C 1.021 177.186 176.117 0.080 0.000 0.991 205 I CA -0.994 60.275 61.300 -0.053 0.000 1.227 205 I CB 1.130 39.110 38.000 -0.033 0.000 1.366 205 I HN 0.107 nan 8.210 nan 0.000 0.466 206 K N 5.081 125.537 120.400 0.095 0.000 2.440 206 K HA 0.024 4.346 4.320 0.004 0.000 0.275 206 K C 1.057 177.738 176.600 0.134 0.000 1.082 206 K CA 1.328 57.692 56.287 0.128 0.000 1.135 206 K CB -0.070 32.481 32.500 0.084 0.000 0.864 206 K HN 0.978 nan 8.250 nan 0.000 0.479 207 G N 3.243 112.142 108.800 0.165 0.000 2.213 207 G HA2 -0.206 3.756 3.960 0.004 0.000 0.236 207 G HA3 -0.206 3.756 3.960 0.004 0.000 0.236 207 G C -0.241 174.778 174.900 0.198 0.000 0.991 207 G CA 0.082 45.272 45.100 0.150 0.000 0.629 207 G HN 0.685 nan 8.290 nan 0.000 0.517 208 D N 1.069 121.617 120.400 0.247 0.000 2.339 208 D HA 0.665 5.308 4.640 0.004 0.000 0.245 208 D C 0.516 176.970 176.300 0.257 0.000 1.115 208 D CA 1.074 55.239 54.000 0.274 0.000 0.917 208 D CB 1.438 42.413 40.800 0.293 0.000 1.192 208 D HN 0.853 nan 8.370 nan 0.000 0.428 209 A N 1.413 124.300 122.820 0.111 0.000 2.371 209 A HA 0.536 4.858 4.320 0.004 0.000 0.311 209 A C -1.260 176.286 177.584 -0.063 0.000 1.068 209 A CA -0.678 51.295 52.037 -0.106 0.000 0.744 209 A CB 1.166 19.945 19.000 -0.368 0.000 1.239 209 A HN 0.413 nan 8.150 nan 0.000 0.435 210 L N 2.723 123.892 121.223 -0.089 0.000 2.289 210 L HA 0.715 5.058 4.340 0.004 0.000 0.285 210 L C -0.224 176.598 176.870 -0.080 0.000 1.049 210 L CA -0.164 54.693 54.840 0.027 0.000 0.804 210 L CB 0.997 43.150 42.059 0.156 0.000 1.195 210 L HN 0.782 nan 8.230 nan 0.000 0.428 211 M N 6.884 126.481 119.600 -0.006 0.000 2.259 211 M HA 0.537 5.019 4.480 0.004 0.000 0.304 211 M C -1.907 174.450 176.300 0.095 0.000 1.019 211 M CA -0.598 54.636 55.300 -0.110 0.000 0.922 211 M CB 1.261 33.759 32.600 -0.169 0.000 1.600 211 M HN 0.653 nan 8.290 nan 0.000 0.433 212 F N 2.360 122.232 119.950 -0.130 0.000 2.613 212 F HA 0.612 5.141 4.527 0.004 0.000 0.310 212 F C -2.269 173.460 175.800 -0.118 0.000 1.085 212 F CA -1.156 56.819 58.000 -0.041 0.000 0.945 212 F CB 0.848 39.826 39.000 -0.037 0.000 1.298 212 F HN 0.433 nan 8.300 nan 0.000 0.455 213 Y N 1.139 121.608 120.300 0.282 0.000 2.316 213 Y HA 0.363 4.916 4.550 0.004 0.000 0.331 213 Y C 1.297 177.384 175.900 0.311 0.000 1.083 213 Y CA 0.368 58.596 58.100 0.213 0.000 1.206 213 Y CB 1.854 40.443 38.460 0.215 0.000 1.195 213 Y HN 0.804 nan 8.280 nan 0.000 0.497 214 S N 1.645 117.565 115.700 0.367 0.000 2.523 214 S HA 0.325 4.797 4.470 0.004 0.000 0.217 214 S C -0.056 174.782 174.600 0.396 0.000 0.996 214 S CA -0.228 58.242 58.200 0.450 0.000 0.921 214 S CB 0.025 63.501 63.200 0.459 0.000 0.829 214 S HN 0.456 nan 8.310 nan 0.000 0.495 215 L N 1.481 122.886 121.223 0.304 0.000 2.330 215 L HA 0.538 4.881 4.340 0.004 0.000 0.271 215 L C 0.116 177.101 176.870 0.192 0.000 1.013 215 L CA -1.034 53.920 54.840 0.190 0.000 0.816 215 L CB 1.424 43.568 42.059 0.140 0.000 1.287 215 L HN -0.059 nan 8.230 nan 0.000 0.435 216 K N 1.469 121.936 120.400 0.111 0.000 2.120 216 K HA 0.188 4.510 4.320 0.004 0.000 0.245 216 K C -1.627 175.012 176.600 0.066 0.000 1.024 216 K CA -1.414 54.925 56.287 0.088 0.000 0.906 216 K CB 0.544 33.075 32.500 0.053 0.000 1.051 216 K HN 0.254 nan 8.250 nan 0.000 0.491 217 P HA -0.221 nan 4.420 nan 0.000 0.216 217 P C 0.491 177.809 177.300 0.030 0.000 1.153 217 P CA 1.482 64.597 63.100 0.025 0.000 0.858 217 P CB 0.026 31.732 31.700 0.009 0.000 0.789 218 D N -1.613 118.800 120.400 0.022 0.000 2.378 218 D HA -0.004 4.638 4.640 0.004 0.000 0.227 218 D C 1.448 177.760 176.300 0.020 0.000 1.012 218 D CA 1.028 55.038 54.000 0.017 0.000 0.905 218 D CB -1.001 39.803 40.800 0.007 0.000 0.895 218 D HN 0.296 nan 8.370 nan 0.000 0.532 219 G N -0.075 108.743 108.800 0.030 0.000 2.195 219 G HA2 -0.289 3.673 3.960 0.004 0.000 0.246 219 G HA3 -0.289 3.673 3.960 0.004 0.000 0.246 219 G C 0.420 175.318 174.900 -0.004 0.000 0.984 219 G CA 0.461 45.579 45.100 0.029 0.000 0.633 219 G HN 0.881 nan 8.290 nan 0.000 0.525 220 S N 0.447 116.135 115.700 -0.021 0.000 2.593 220 S HA 0.508 4.980 4.470 0.004 0.000 0.269 220 S C 0.385 174.915 174.600 -0.116 0.000 1.334 220 S CA -0.232 57.927 58.200 -0.068 0.000 1.015 220 S CB 0.977 64.147 63.200 -0.051 0.000 0.912 220 S HN 0.337 nan 8.310 nan 0.000 0.541 221 N N 1.878 120.418 118.700 -0.266 0.000 2.458 221 N HA 0.147 4.889 4.740 0.004 0.000 0.258 221 N C -0.911 174.497 175.510 -0.170 0.000 1.219 221 N CA 0.117 52.847 53.050 -0.533 0.000 0.902 221 N CB 0.291 38.120 38.487 -1.096 0.000 1.076 221 N HN 0.732 nan 8.380 nan 0.000 0.455 222 D N 1.967 122.410 120.400 0.073 0.000 2.454 222 D HA 0.233 4.876 4.640 0.004 0.000 0.225 222 D C -1.735 174.788 176.300 0.372 0.000 1.081 222 D CA -2.131 51.995 54.000 0.210 0.000 0.864 222 D CB 1.111 42.057 40.800 0.242 0.000 1.040 222 D HN 0.259 nan 8.370 nan 0.000 0.517 223 P HA -0.043 nan 4.420 nan 0.000 0.234 223 P C 0.800 178.332 177.300 0.387 0.000 1.167 223 P CA 0.294 63.627 63.100 0.389 0.000 0.763 223 P CB 0.247 32.075 31.700 0.214 0.000 0.835 224 A N 0.740 123.711 122.820 0.251 0.000 2.206 224 A HA -0.027 4.296 4.320 0.004 0.000 0.211 224 A C 2.106 179.758 177.584 0.113 0.000 1.158 224 A CA 1.228 53.355 52.037 0.150 0.000 0.761 224 A CB -0.983 18.084 19.000 0.112 0.000 0.801 224 A HN 0.355 nan 8.150 nan 0.000 0.473 225 S N -0.787 115.049 115.700 0.226 0.000 2.575 225 S HA 0.227 4.699 4.470 0.004 0.000 0.215 225 S C 0.478 175.109 174.600 0.051 0.000 0.966 225 S CA -0.359 57.926 58.200 0.141 0.000 0.911 225 S CB -0.784 62.662 63.200 0.410 0.000 0.780 225 S HN 0.425 nan 8.310 nan 0.000 0.514 226 L N 4.525 125.746 121.223 -0.003 0.000 2.615 226 L HA 0.148 4.490 4.340 0.004 0.000 0.284 226 L C 0.026 176.700 176.870 -0.325 0.000 1.237 226 L CA 0.907 55.491 54.840 -0.426 0.000 0.905 226 L CB 0.008 41.709 42.059 -0.597 0.000 1.149 226 L HN 0.584 nan 8.230 nan 0.000 0.499 227 H N 3.080 121.798 119.070 -0.587 0.000 3.046 227 H HA 0.749 5.307 4.556 0.003 0.000 0.363 227 H C -0.906 174.058 175.328 -0.605 0.000 1.203 227 H CA -0.526 55.202 56.048 -0.532 0.000 1.169 227 H CB 1.184 30.635 29.762 -0.519 0.000 1.851 227 H HN 0.748 nan 8.280 nan 0.000 0.546 228 G N -0.231 108.339 108.800 -0.383 0.000 2.733 228 G HA2 0.424 4.386 3.960 0.004 0.000 0.288 228 G HA3 0.424 4.386 3.960 0.004 0.000 0.288 228 G C -1.414 173.437 174.900 -0.080 0.000 1.373 228 G CA -0.664 44.266 45.100 -0.284 0.000 0.895 228 G HN 0.591 nan 8.290 nan 0.000 0.479 229 S N -0.786 114.922 115.700 0.013 0.000 2.498 229 S HA 0.430 4.902 4.470 0.004 0.000 0.324 229 S C 0.277 174.845 174.600 -0.054 0.000 1.071 229 S CA -0.615 57.558 58.200 -0.045 0.000 1.113 229 S CB -0.243 62.857 63.200 -0.167 0.000 0.976 229 S HN 0.730 nan 8.310 nan 0.000 0.462 230 c N 6.417 124.981 118.600 -0.060 0.000 2.679 230 c HA 0.279 4.852 4.570 0.004 0.000 0.417 230 c C -2.003 172.061 174.090 -0.043 0.000 1.302 230 c CA -0.760 55.547 56.329 -0.037 0.000 1.973 230 c CB -0.388 42.110 42.510 -0.020 0.000 2.715 230 c HN 0.656 nan 8.230 nan 0.000 0.628 231 P HA 0.041 nan 4.420 nan 0.000 0.263 231 P C -0.486 176.806 177.300 -0.013 0.000 1.175 231 P CA 0.771 63.867 63.100 -0.008 0.000 0.761 231 P CB 0.212 31.911 31.700 -0.001 0.000 0.794 232 T N 4.317 118.867 114.554 -0.006 0.000 2.767 232 T HA 0.326 4.678 4.350 0.004 0.000 0.284 232 T C 0.972 175.690 174.700 0.030 0.000 0.973 232 T CA -0.241 61.864 62.100 0.009 0.000 0.996 232 T CB 0.429 69.316 68.868 0.032 0.000 0.927 232 T HN 0.304 nan 8.240 nan 0.000 0.456 233 L N 1.746 122.988 121.223 0.031 0.000 2.713 233 L HA 0.401 4.743 4.340 0.004 0.000 0.223 233 L C 0.241 177.131 176.870 0.035 0.000 1.040 233 L CA 0.272 55.126 54.840 0.023 0.000 0.894 233 L CB 0.428 42.496 42.059 0.016 0.000 1.361 233 L HN 0.464 nan 8.230 nan 0.000 0.490 234 K N -1.313 119.111 120.400 0.041 0.000 2.542 234 K HA 0.448 4.770 4.320 0.004 0.000 0.259 234 K C -0.143 176.496 176.600 0.064 0.000 0.932 234 K CA -0.028 56.292 56.287 0.054 0.000 0.820 234 K CB 2.260 34.782 32.500 0.037 0.000 1.345 234 K HN -0.057 nan 8.250 nan 0.000 0.432 235 G N 0.914 109.769 108.800 0.091 0.000 2.906 235 G HA2 0.082 4.044 3.960 0.004 0.000 0.200 235 G HA3 0.082 4.044 3.960 0.004 0.000 0.200 235 G C -0.370 174.637 174.900 0.178 0.000 1.101 235 G CA 0.165 45.336 45.100 0.117 0.000 0.760 235 G HN 0.517 nan 8.290 nan 0.000 0.694 236 D N 0.698 121.221 120.400 0.206 0.000 2.542 236 D HA 0.275 4.918 4.640 0.004 0.000 0.252 236 D C -1.055 175.447 176.300 0.337 0.000 1.222 236 D CA -0.250 53.940 54.000 0.316 0.000 0.895 236 D CB 2.373 43.431 40.800 0.431 0.000 1.207 236 D HN 0.034 nan 8.370 nan 0.000 0.558 237 K N 2.855 123.425 120.400 0.282 0.000 2.281 237 K HA 0.258 4.580 4.320 0.004 0.000 0.272 237 K C -1.206 175.573 176.600 0.298 0.000 1.048 237 K CA -0.565 55.888 56.287 0.276 0.000 0.898 237 K CB 0.886 33.468 32.500 0.137 0.000 1.128 237 K HN 0.304 nan 8.250 nan 0.000 0.460 238 W N 2.450 123.920 121.300 0.282 0.000 2.475 238 W HA 0.258 4.922 4.660 0.007 0.000 0.317 238 W C -0.015 176.623 176.519 0.199 0.000 1.046 238 W CA -0.351 57.137 57.345 0.239 0.000 1.215 238 W CB 1.787 31.323 29.460 0.125 0.000 1.335 238 W HN 0.494 nan 8.180 nan 0.000 0.471 239 S N 1.844 117.761 115.700 0.361 0.000 2.570 239 S HA 0.937 5.410 4.470 0.004 0.000 0.286 239 S C -0.943 173.718 174.600 0.101 0.000 1.099 239 S CA -1.037 57.279 58.200 0.193 0.000 0.913 239 S CB 2.018 65.300 63.200 0.138 0.000 1.085 239 S HN 0.694 nan 8.310 nan 0.000 0.480 240 A N 1.656 124.466 122.820 -0.016 0.000 2.343 240 A HA 0.777 5.099 4.320 0.004 0.000 0.316 240 A C -0.239 177.205 177.584 -0.234 0.000 1.104 240 A CA -0.730 51.255 52.037 -0.086 0.000 0.768 240 A CB 1.212 20.204 19.000 -0.015 0.000 1.213 240 A HN 0.802 nan 8.150 nan 0.000 0.456 241 T N 2.063 116.397 114.554 -0.367 0.000 2.794 241 T HA 0.508 4.860 4.350 0.004 0.000 0.280 241 T C -0.366 173.987 174.700 -0.578 0.000 0.987 241 T CA -0.354 61.395 62.100 -0.584 0.000 0.993 241 T CB 1.107 69.456 68.868 -0.865 0.000 0.939 241 T HN 0.520 nan 8.240 nan 0.000 0.449 242 K N 2.887 122.988 120.400 -0.498 0.000 2.367 242 K HA 0.369 4.692 4.320 0.004 0.000 0.263 242 K C -1.479 174.928 176.600 -0.323 0.000 1.000 242 K CA -0.733 55.382 56.287 -0.288 0.000 0.891 242 K CB 0.577 32.990 32.500 -0.145 0.000 1.117 242 K HN 0.462 nan 8.250 nan 0.000 0.443 243 W N 6.255 127.534 121.300 -0.035 0.000 2.433 243 W HA 0.473 5.135 4.660 0.004 0.000 0.315 243 W C -0.186 176.254 176.519 -0.131 0.000 1.087 243 W CA -0.893 56.393 57.345 -0.099 0.000 1.205 243 W CB 0.701 30.165 29.460 0.008 0.000 1.288 243 W HN 0.381 nan 8.180 nan 0.000 0.504 244 I N 3.445 123.997 120.570 -0.029 0.000 2.465 244 I HA 0.252 4.424 4.170 0.004 0.000 0.291 244 I C 0.298 176.360 176.117 -0.091 0.000 1.014 244 I CA -0.907 60.308 61.300 -0.141 0.000 1.093 244 I CB 2.102 39.868 38.000 -0.389 0.000 1.267 244 I HN 0.256 nan 8.210 nan 0.000 0.431 245 H N 3.765 122.857 119.070 0.037 0.000 2.508 245 H HA 0.206 4.764 4.556 0.003 0.000 0.344 245 H C 0.956 176.330 175.328 0.076 0.000 1.192 245 H CA -0.531 55.561 56.048 0.073 0.000 1.290 245 H CB 2.766 32.584 29.762 0.095 0.000 1.571 245 H HN 0.536 nan 8.280 nan 0.000 0.555 246 V N -0.861 119.169 119.914 0.192 0.000 2.626 246 V HA 0.114 4.236 4.120 0.004 0.000 0.252 246 V C 0.965 177.141 176.094 0.137 0.000 1.067 246 V CA 1.349 63.735 62.300 0.144 0.000 1.081 246 V CB -0.721 31.174 31.823 0.119 0.000 0.686 246 V HN 0.647 nan 8.190 nan 0.000 0.468 247 A N -0.083 122.825 122.820 0.147 0.000 2.435 247 A HA 0.891 5.214 4.320 0.004 0.000 0.296 247 A C -3.082 174.560 177.584 0.098 0.000 1.147 247 A CA -2.215 49.884 52.037 0.103 0.000 0.775 247 A CB 1.111 20.156 19.000 0.074 0.000 1.340 247 A HN 0.210 nan 8.150 nan 0.000 0.427 248 P HA 0.313 nan 4.420 nan 0.000 0.269 248 P C -0.613 176.690 177.300 0.004 0.000 1.209 248 P CA 0.233 63.358 63.100 0.041 0.000 0.776 248 P CB 0.293 32.007 31.700 0.023 0.000 0.876 249 I N 0.936 121.498 120.570 -0.014 0.000 2.764 249 I HA 0.322 4.494 4.170 0.004 0.000 0.294 249 I C 1.677 177.764 176.117 -0.050 0.000 1.045 249 I CA 0.457 61.719 61.300 -0.063 0.000 1.340 249 I CB 0.096 38.053 38.000 -0.071 0.000 1.436 249 I HN 0.670 nan 8.210 nan 0.000 0.567 250 G N 2.757 111.513 108.800 -0.075 0.000 2.205 250 G HA2 -0.035 3.927 3.960 0.004 0.000 0.261 250 G HA3 -0.035 3.927 3.960 0.004 0.000 0.261 250 G C 0.460 175.319 174.900 -0.068 0.000 0.980 250 G CA 0.075 45.135 45.100 -0.068 0.000 0.632 250 G HN 1.589 nan 8.290 nan 0.000 0.533 251 G N 0.000 108.760 108.800 -0.066 0.000 5.446 251 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 251 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 251 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925