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_B DATA FIRST_RESID 28 DATA SEQUENCE MVGFGELXXE WRGEVVHLSW SPRAFLLKNF LSDEECDYIV EKARPKMVKS DATA SEQUENCE XXXXXXXXXX XXXXXXXSTG TWFAKGEDSV ISKIEKRVAQ VTMIPLENHE DATA SEQUENCE GLQVLHYXXX XXYEPHYDYF HDPVNAGPEH GGQRVVTMLM YLTTVEEGGE DATA SEQUENCE TVLPNAEQKV TGDGWSEcAK RGLAVKPIKG DALMFYSLKP DGSNDPASLH DATA SEQUENCE GScPTLKGDK WSATKWIHVA PIG 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 0.000 176.252 176.300 -0.081 0.000 1.140 28 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 28 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 29 V N -1.812 118.049 119.914 -0.088 0.000 3.160 29 V HA 1.101 5.220 4.120 -0.003 0.000 0.310 29 V C 0.697 176.702 176.094 -0.148 0.000 1.181 29 V CA 0.178 62.409 62.300 -0.115 0.000 1.047 29 V CB 1.238 33.025 31.823 -0.061 0.000 1.068 29 V HN 1.004 nan 8.190 nan 0.000 0.441 30 G N 1.058 109.732 108.800 -0.210 0.000 2.556 30 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.283 30 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.283 30 G C -0.237 174.348 174.900 -0.526 0.000 1.177 30 G CA 1.129 46.098 45.100 -0.218 0.000 0.978 30 G HN 1.383 nan 8.290 nan 0.000 0.554 31 F N 2.281 122.218 119.950 -0.022 0.000 2.856 31 F HA 0.518 5.043 4.527 -0.003 0.000 0.338 31 F C 1.538 177.326 175.800 -0.019 0.000 1.100 31 F CA 1.150 59.137 58.000 -0.021 0.000 1.150 31 F CB 0.757 39.761 39.000 0.005 0.000 1.101 31 F HN 1.712 nan 8.300 nan 0.000 0.548 32 G N 1.264 110.127 108.800 0.104 0.000 2.877 32 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.279 32 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.279 32 G C -0.623 174.327 174.900 0.082 0.000 1.431 32 G CA -0.932 44.208 45.100 0.067 0.000 0.883 32 G HN 0.174 nan 8.290 nan 0.000 0.547 33 E N 0.033 120.260 120.200 0.046 0.000 2.351 33 E HA 0.453 4.801 4.350 -0.003 0.000 0.266 33 E C 1.239 177.860 176.600 0.035 0.000 1.031 33 E CA -0.165 56.256 56.400 0.034 0.000 0.911 33 E CB 0.317 30.027 29.700 0.017 0.000 0.986 33 E HN 0.602 nan 8.360 nan 0.000 0.446 38 W N 3.273 124.553 121.300 -0.034 0.000 2.272 38 W HA 0.432 5.090 4.660 -0.003 0.000 0.318 38 W C 0.280 176.805 176.519 0.010 0.000 1.255 38 W CA -0.223 57.099 57.345 -0.039 0.000 1.200 38 W CB 0.652 30.059 29.460 -0.089 0.000 1.170 38 W HN 0.229 nan 8.180 nan 0.000 0.549 39 R N 5.181 125.201 120.500 -0.801 0.000 2.688 39 R HA 0.215 4.553 4.340 -0.003 0.000 0.396 39 R C 0.477 176.165 176.300 -1.020 0.000 1.081 39 R CA -0.336 55.330 56.100 -0.724 0.000 1.093 39 R CB 0.476 30.577 30.300 -0.331 0.000 1.338 39 R HN 0.656 nan 8.270 nan 0.000 0.613 40 G N 0.660 108.226 108.800 -2.057 0.000 2.535 40 G HA2 0.058 4.017 3.960 -0.003 0.000 0.282 40 G HA3 0.058 4.017 3.960 -0.003 0.000 0.282 40 G C -0.546 174.026 174.900 -0.546 0.000 1.350 40 G CA -0.372 44.076 45.100 -1.086 0.000 1.039 40 G HN 0.196 nan 8.290 nan 0.000 0.509 41 E N -1.196 118.963 120.200 -0.068 0.000 2.316 41 E HA 0.355 4.703 4.350 -0.003 0.000 0.275 41 E C -0.937 175.815 176.600 0.253 0.000 1.029 41 E CA -0.357 56.086 56.400 0.073 0.000 0.871 41 E CB 1.064 30.821 29.700 0.095 0.000 1.022 41 E HN 0.034 nan 8.360 nan 0.000 0.418 42 V N 5.564 125.607 119.914 0.215 0.000 2.409 42 V HA 0.214 4.333 4.120 -0.003 0.000 0.291 42 V C -0.419 175.833 176.094 0.262 0.000 1.020 42 V CA -0.739 61.734 62.300 0.289 0.000 0.848 42 V CB 1.733 33.705 31.823 0.248 0.000 0.990 42 V HN 0.485 nan 8.190 nan 0.000 0.430 43 V N 4.921 125.001 119.914 0.276 0.000 2.370 43 V HA 0.307 4.425 4.120 -0.003 0.000 0.283 43 V C 0.234 176.476 176.094 0.247 0.000 1.023 43 V CA -0.649 61.784 62.300 0.221 0.000 0.857 43 V CB 1.210 33.125 31.823 0.152 0.000 0.985 43 V HN 0.865 nan 8.190 nan 0.000 0.443 44 H N 5.400 124.515 119.070 0.075 0.000 2.864 44 H HA 0.265 4.820 4.556 -0.003 0.000 0.281 44 H C 0.255 175.417 175.328 -0.276 0.000 1.093 44 H CA -0.226 55.694 56.048 -0.212 0.000 1.453 44 H CB 1.095 30.725 29.762 -0.220 0.000 1.462 44 H HN 0.631 nan 8.280 nan 0.000 0.480 45 L N 3.524 124.363 121.223 -0.640 0.000 2.298 45 L HA 0.077 4.416 4.340 -0.003 0.000 0.209 45 L C 0.562 177.106 176.870 -0.543 0.000 1.084 45 L CA 0.338 54.919 54.840 -0.432 0.000 0.816 45 L CB 0.429 42.334 42.059 -0.258 0.000 0.967 45 L HN 0.460 nan 8.230 nan 0.000 0.460 46 S N -2.854 112.329 115.700 -0.861 0.000 2.580 46 S HA 0.138 4.607 4.470 -0.003 0.000 0.281 46 S C -1.083 173.156 174.600 -0.601 0.000 1.129 46 S CA -0.780 57.086 58.200 -0.557 0.000 0.862 46 S CB 0.279 63.297 63.200 -0.303 0.000 1.090 46 S HN 0.218 nan 8.310 nan 0.000 0.451 47 W N 2.433 123.621 121.300 -0.186 0.000 2.630 47 W HA 0.383 5.043 4.660 0.000 0.000 0.271 47 W C 1.126 177.634 176.519 -0.018 0.000 1.244 47 W CA 0.088 57.413 57.345 -0.032 0.000 1.353 47 W CB 0.472 29.945 29.460 0.021 0.000 1.080 47 W HN 0.587 nan 8.180 nan 0.000 0.594 48 S N 1.147 116.966 115.700 0.199 0.000 2.745 48 S HA 0.318 4.786 4.470 -0.003 0.000 0.283 48 S C -2.405 172.220 174.600 0.041 0.000 1.170 48 S CA -1.820 56.456 58.200 0.125 0.000 1.119 48 S CB 0.558 63.822 63.200 0.106 0.000 1.035 48 S HN -0.278 nan 8.310 nan 0.000 0.483 49 P HA 0.284 nan 4.420 nan 0.000 0.289 49 P C -0.860 176.499 177.300 0.097 0.000 1.299 49 P CA -0.746 62.410 63.100 0.094 0.000 0.766 49 P CB 0.589 32.334 31.700 0.074 0.000 1.226 50 R N 0.121 120.739 120.500 0.198 0.000 2.205 50 R HA 0.586 4.924 4.340 -0.003 0.000 0.342 50 R C -0.981 175.417 176.300 0.164 0.000 1.058 50 R CA -0.298 55.884 56.100 0.136 0.000 0.904 50 R CB -0.512 29.913 30.300 0.208 0.000 1.089 50 R HN 0.551 nan 8.270 nan 0.000 0.471 51 A N 4.742 127.448 122.820 -0.191 0.000 2.414 51 A HA 0.694 5.012 4.320 -0.003 0.000 0.306 51 A C -1.533 175.778 177.584 -0.455 0.000 1.054 51 A CA -0.628 51.351 52.037 -0.097 0.000 0.724 51 A CB 0.974 19.933 19.000 -0.068 0.000 1.267 51 A HN 0.616 nan 8.150 nan 0.000 0.418 52 F N 0.645 120.643 119.950 0.081 0.000 2.563 52 F HA 0.626 5.151 4.527 -0.003 0.000 0.316 52 F C -0.255 175.573 175.800 0.046 0.000 1.076 52 F CA -0.835 57.201 58.000 0.061 0.000 0.921 52 F CB 2.158 41.206 39.000 0.080 0.000 1.209 52 F HN 0.468 nan 8.300 nan 0.000 0.462 53 L N 3.916 125.275 121.223 0.227 0.000 2.282 53 L HA 0.566 4.905 4.340 -0.003 0.000 0.288 53 L C -1.178 175.819 176.870 0.211 0.000 1.033 53 L CA -0.331 54.621 54.840 0.187 0.000 0.807 53 L CB 0.787 42.944 42.059 0.163 0.000 1.209 53 L HN 0.478 nan 8.230 nan 0.000 0.423 54 L N 6.032 127.335 121.223 0.133 0.000 2.272 54 L HA 0.425 4.763 4.340 -0.003 0.000 0.284 54 L C -0.012 177.033 176.870 0.290 0.000 1.045 54 L CA -0.920 54.030 54.840 0.183 0.000 0.842 54 L CB 0.449 42.392 42.059 -0.193 0.000 1.224 54 L HN 0.478 nan 8.230 nan 0.000 0.430 55 K N 2.503 123.140 120.400 0.395 0.000 2.412 55 K HA 0.029 4.348 4.320 -0.003 0.000 0.281 55 K C 0.431 177.317 176.600 0.477 0.000 1.027 55 K CA 0.204 56.697 56.287 0.344 0.000 0.989 55 K CB 0.166 32.820 32.500 0.257 0.000 0.935 55 K HN 0.504 nan 8.250 nan 0.000 0.475 56 N N 1.360 120.266 118.700 0.345 0.000 2.727 56 N HA -0.245 4.494 4.740 -0.003 0.000 0.249 56 N C 0.290 176.075 175.510 0.458 0.000 1.048 56 N CA 0.327 53.588 53.050 0.351 0.000 0.714 56 N CB -1.158 37.517 38.487 0.314 0.000 0.959 56 N HN 0.538 nan 8.380 nan 0.000 0.544 57 F N 0.393 120.353 119.950 0.016 0.000 2.134 57 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 57 F C 0.909 176.540 175.800 -0.282 0.000 1.097 57 F CA 1.328 59.017 58.000 -0.518 0.000 1.264 57 F CB 0.229 38.880 39.000 -0.581 0.000 1.001 57 F HN 0.104 nan 8.300 nan 0.000 0.479 58 L N 0.110 121.279 121.223 -0.090 0.000 2.334 58 L HA 0.312 4.651 4.340 -0.003 0.000 0.272 58 L C 0.496 177.364 176.870 -0.004 0.000 1.020 58 L CA -0.966 53.809 54.840 -0.108 0.000 0.812 58 L CB 1.503 43.539 42.059 -0.038 0.000 1.264 58 L HN -0.019 nan 8.230 nan 0.000 0.439 59 S N -0.816 114.869 115.700 -0.024 0.000 2.592 59 S HA 0.083 4.551 4.470 -0.003 0.000 0.271 59 S C 0.478 175.082 174.600 0.006 0.000 1.326 59 S CA -0.645 57.557 58.200 0.004 0.000 1.024 59 S CB 1.303 64.494 63.200 -0.015 0.000 0.921 59 S HN 0.584 nan 8.310 nan 0.000 0.527 60 D N 1.569 121.977 120.400 0.014 0.000 2.133 60 D HA -0.113 4.526 4.640 -0.003 0.000 0.195 60 D C 1.759 178.058 176.300 -0.002 0.000 0.997 60 D CA 1.779 55.784 54.000 0.009 0.000 0.840 60 D CB -0.386 40.419 40.800 0.009 0.000 0.947 60 D HN 0.755 nan 8.370 nan 0.000 0.452 61 E N 0.759 120.955 120.200 -0.006 0.000 2.058 61 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 61 E C 2.045 178.650 176.600 0.008 0.000 0.997 61 E CA 1.003 57.401 56.400 -0.004 0.000 0.801 61 E CB -0.159 29.531 29.700 -0.017 0.000 0.746 61 E HN 0.443 nan 8.360 nan 0.000 0.450 62 E N -0.412 119.777 120.200 -0.019 0.000 2.077 62 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 62 E C 2.155 178.766 176.600 0.017 0.000 0.989 62 E CA 1.220 57.606 56.400 -0.023 0.000 0.800 62 E CB -0.196 29.460 29.700 -0.072 0.000 0.746 62 E HN 0.288 nan 8.360 nan 0.000 0.452 63 C N 1.335 120.637 119.300 0.002 0.000 2.432 63 C HA -0.126 4.332 4.460 -0.003 0.000 0.277 63 C C 2.214 177.178 174.990 -0.044 0.000 1.249 63 C CA 0.711 59.726 59.018 -0.004 0.000 1.725 63 C CB -0.770 26.975 27.740 0.009 0.000 2.028 63 C HN 0.455 nan 8.230 nan 0.000 0.477 64 D N -0.547 119.825 120.400 -0.048 0.000 2.104 64 D HA -0.163 4.475 4.640 -0.003 0.000 0.194 64 D C 1.712 177.965 176.300 -0.079 0.000 0.994 64 D CA 1.346 55.290 54.000 -0.092 0.000 0.830 64 D CB -0.720 40.044 40.800 -0.060 0.000 0.959 64 D HN 0.653 nan 8.370 nan 0.000 0.452 65 Y N 1.271 121.498 120.300 -0.121 0.000 2.114 65 Y HA -0.239 4.310 4.550 -0.003 0.000 0.282 65 Y C 2.216 178.034 175.900 -0.137 0.000 1.165 65 Y CA 1.505 59.533 58.100 -0.120 0.000 1.148 65 Y CB -0.340 38.051 38.460 -0.114 0.000 0.972 65 Y HN -0.073 nan 8.280 nan 0.000 0.504 66 I N -1.188 119.383 120.570 0.001 0.000 2.179 66 I HA -0.319 3.849 4.170 -0.003 0.000 0.242 66 I C 2.249 178.301 176.117 -0.108 0.000 1.088 66 I CA 1.295 62.557 61.300 -0.062 0.000 1.357 66 I CB -0.599 37.401 38.000 0.001 0.000 1.051 66 I HN 0.095 nan 8.210 nan 0.000 0.409 67 V N 0.728 120.502 119.914 -0.234 0.000 2.287 67 V HA -0.264 3.855 4.120 -0.003 0.000 0.248 67 V C 2.526 178.363 176.094 -0.429 0.000 1.053 67 V CA 1.824 63.810 62.300 -0.522 0.000 1.027 67 V CB -0.699 30.582 31.823 -0.903 0.000 0.646 67 V HN 0.410 nan 8.190 nan 0.000 0.447 68 E N 0.062 120.057 120.200 -0.340 0.000 2.110 68 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 68 E C 2.231 178.706 176.600 -0.209 0.000 0.988 68 E CA 0.982 57.221 56.400 -0.268 0.000 0.804 68 E CB -0.344 29.205 29.700 -0.252 0.000 0.745 68 E HN 0.492 nan 8.360 nan 0.000 0.458 69 K N 0.499 120.749 120.400 -0.249 0.000 2.103 69 K HA 0.056 4.374 4.320 -0.003 0.000 0.204 69 K C 2.045 178.752 176.600 0.178 0.000 1.052 69 K CA 0.971 57.204 56.287 -0.090 0.000 0.945 69 K CB -0.265 32.099 32.500 -0.226 0.000 0.722 69 K HN 0.091 nan 8.250 nan 0.000 0.443 70 A N 1.449 124.400 122.820 0.218 0.000 1.930 70 A HA -0.135 4.184 4.320 -0.003 0.000 0.217 70 A C 2.257 179.917 177.584 0.127 0.000 1.175 70 A CA 1.131 53.294 52.037 0.210 0.000 0.627 70 A CB -0.368 18.814 19.000 0.303 0.000 0.815 70 A HN 0.208 nan 8.150 nan 0.000 0.443 71 R N -0.030 120.517 120.500 0.079 0.000 2.083 71 R HA -0.104 4.234 4.340 -0.003 0.000 0.237 71 R C -0.819 175.532 176.300 0.085 0.000 1.137 71 R CA 1.796 57.972 56.100 0.127 0.000 0.951 71 R CB -0.993 29.325 30.300 0.030 0.000 0.851 71 R HN 0.443 nan 8.270 nan 0.000 0.434 72 P HA -0.068 nan 4.420 nan 0.000 0.237 72 P C 0.115 177.427 177.300 0.020 0.000 1.178 72 P CA 1.196 64.312 63.100 0.025 0.000 0.766 72 P CB 0.066 31.772 31.700 0.010 0.000 0.876 73 K N -1.251 119.157 120.400 0.013 0.000 2.358 73 K HA 0.185 4.504 4.320 -0.003 0.000 0.197 73 K C 0.642 177.233 176.600 -0.015 0.000 1.025 73 K CA -0.201 56.075 56.287 -0.019 0.000 1.104 73 K CB 0.114 32.565 32.500 -0.081 0.000 0.855 73 K HN 0.108 nan 8.250 nan 0.000 0.531 74 M N 2.194 121.808 119.600 0.023 0.000 2.252 74 M HA 0.032 4.511 4.480 -0.003 0.000 0.348 74 M C 0.144 176.442 176.300 -0.003 0.000 1.334 74 M CA 0.199 55.506 55.300 0.013 0.000 1.071 74 M CB 0.101 32.734 32.600 0.056 0.000 1.763 74 M HN -0.194 nan 8.290 nan 0.000 0.452 75 V N 1.261 121.161 119.914 -0.023 0.000 2.604 75 V HA 0.595 4.713 4.120 -0.003 0.000 0.305 75 V C -0.266 175.802 176.094 -0.043 0.000 1.043 75 V CA -1.394 60.893 62.300 -0.022 0.000 0.888 75 V CB 1.743 33.561 31.823 -0.008 0.000 0.995 75 V HN 0.686 nan 8.190 nan 0.000 0.429 76 K N 3.033 123.409 120.400 -0.041 0.000 2.383 76 K HA 0.563 4.882 4.320 -0.003 0.000 0.286 76 K C 0.368 176.940 176.600 -0.047 0.000 1.051 76 K CA 0.427 56.679 56.287 -0.058 0.000 0.974 76 K CB 0.708 33.180 32.500 -0.046 0.000 0.968 76 K HN 1.105 nan 8.250 nan 0.000 0.475 96 T N 0.406 114.726 114.554 -0.390 0.000 2.885 96 T HA 0.918 5.266 4.350 -0.003 0.000 0.285 96 T C 0.403 174.926 174.700 -0.294 0.000 1.019 96 T CA -0.286 61.655 62.100 -0.265 0.000 1.010 96 T CB 1.306 70.055 68.868 -0.198 0.000 1.022 96 T HN 1.572 nan 8.240 nan 0.000 0.466 97 G N -0.279 108.402 108.800 -0.198 0.000 2.733 97 G HA2 0.737 4.695 3.960 -0.003 0.000 0.288 97 G HA3 0.737 4.695 3.960 -0.003 0.000 0.288 97 G C -1.181 173.643 174.900 -0.127 0.000 1.373 97 G CA -0.758 44.221 45.100 -0.202 0.000 0.895 97 G HN 0.951 nan 8.290 nan 0.000 0.479 98 T N -1.590 112.857 114.554 -0.177 0.000 2.739 98 T HA 0.587 4.936 4.350 -0.003 0.000 0.303 98 T C -2.136 172.409 174.700 -0.259 0.000 1.389 98 T CA -0.535 61.484 62.100 -0.136 0.000 1.001 98 T CB 1.152 69.910 68.868 -0.183 0.000 1.436 98 T HN 0.462 nan 8.240 nan 0.000 0.500 99 W N 0.920 122.084 121.300 -0.227 0.000 2.761 99 W HA 0.748 5.406 4.660 -0.003 0.000 0.340 99 W C -1.259 175.056 176.519 -0.341 0.000 1.072 99 W CA -0.727 56.519 57.345 -0.164 0.000 1.215 99 W CB 1.399 30.836 29.460 -0.039 0.000 1.420 99 W HN 0.434 nan 8.180 nan 0.000 0.519 100 F N 2.369 122.503 119.950 0.307 0.000 2.426 100 F HA 0.588 5.113 4.527 -0.003 0.000 0.348 100 F C 0.777 176.735 175.800 0.265 0.000 1.124 100 F CA -1.192 56.942 58.000 0.224 0.000 1.008 100 F CB 0.821 39.904 39.000 0.139 0.000 1.139 100 F HN 0.376 nan 8.300 nan 0.000 0.452 101 A N 3.786 126.817 122.820 0.350 0.000 2.565 101 A HA 0.073 4.392 4.320 -0.003 0.000 0.237 101 A C 0.523 178.247 177.584 0.233 0.000 1.053 101 A CA -0.411 51.770 52.037 0.239 0.000 0.755 101 A CB -0.057 19.033 19.000 0.151 0.000 0.980 101 A HN 0.819 nan 8.150 nan 0.000 0.506 102 K N 1.892 122.412 120.400 0.199 0.000 2.473 102 K HA 0.193 4.512 4.320 -0.003 0.000 0.277 102 K C 1.229 177.891 176.600 0.103 0.000 1.052 102 K CA 1.220 57.600 56.287 0.156 0.000 1.114 102 K CB -0.424 32.158 32.500 0.137 0.000 0.869 102 K HN 1.779 nan 8.250 nan 0.000 0.481 103 G N 3.180 112.028 108.800 0.080 0.000 2.184 103 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.264 103 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.264 103 G C 0.646 175.581 174.900 0.058 0.000 0.975 103 G CA 0.501 45.629 45.100 0.047 0.000 0.642 103 G HN 0.833 nan 8.290 nan 0.000 0.536 104 E N 0.146 120.404 120.200 0.097 0.000 2.265 104 E HA -0.071 4.277 4.350 -0.003 0.000 0.196 104 E C 0.426 177.079 176.600 0.087 0.000 0.996 104 E CA 1.146 57.616 56.400 0.115 0.000 0.832 104 E CB 0.098 29.922 29.700 0.206 0.000 0.756 104 E HN 0.576 nan 8.360 nan 0.000 0.491 105 D N -1.141 119.287 120.400 0.046 0.000 2.970 105 D HA 0.012 4.650 4.640 -0.003 0.000 0.230 105 D C 0.549 176.832 176.300 -0.028 0.000 1.276 105 D CA 0.127 54.140 54.000 0.022 0.000 0.910 105 D CB 1.763 42.557 40.800 -0.010 0.000 1.590 105 D HN 0.007 nan 8.370 nan 0.000 0.551 106 S N 2.140 117.817 115.700 -0.039 0.000 2.368 106 S HA -0.118 4.351 4.470 -0.003 0.000 0.224 106 S C 2.025 176.538 174.600 -0.145 0.000 1.029 106 S CA 1.163 59.319 58.200 -0.074 0.000 0.988 106 S CB -0.465 62.698 63.200 -0.061 0.000 0.838 106 S HN 0.354 nan 8.310 nan 0.000 0.462 107 V N 2.580 122.341 119.914 -0.255 0.000 2.231 107 V HA -0.199 3.920 4.120 -0.003 0.000 0.248 107 V C 2.503 178.432 176.094 -0.276 0.000 1.054 107 V CA 2.227 64.280 62.300 -0.412 0.000 1.015 107 V CB -0.824 30.385 31.823 -1.023 0.000 0.638 107 V HN 0.482 nan 8.190 nan 0.000 0.444 108 I N -0.042 120.402 120.570 -0.210 0.000 2.286 108 I HA -0.219 3.950 4.170 -0.003 0.000 0.248 108 I C 2.531 178.594 176.117 -0.089 0.000 1.115 108 I CA 1.492 62.706 61.300 -0.143 0.000 1.392 108 I CB -0.385 37.512 38.000 -0.171 0.000 1.065 108 I HN 0.232 nan 8.210 nan 0.000 0.418 109 S N 0.213 115.869 115.700 -0.075 0.000 2.400 109 S HA -0.227 4.242 4.470 -0.003 0.000 0.232 109 S C 2.005 176.574 174.600 -0.052 0.000 1.025 109 S CA 1.266 59.439 58.200 -0.045 0.000 0.993 109 S CB -0.198 62.980 63.200 -0.036 0.000 0.808 109 S HN 0.368 nan 8.310 nan 0.000 0.478 110 K N 0.819 121.171 120.400 -0.080 0.000 2.057 110 K HA 0.019 4.337 4.320 -0.003 0.000 0.206 110 K C 1.879 178.430 176.600 -0.082 0.000 1.050 110 K CA 1.115 57.354 56.287 -0.079 0.000 0.935 110 K CB -0.199 32.238 32.500 -0.105 0.000 0.715 110 K HN 0.312 nan 8.250 nan 0.000 0.439 111 I N 0.933 121.442 120.570 -0.102 0.000 2.394 111 I HA -0.236 3.932 4.170 -0.003 0.000 0.251 111 I C 1.980 178.088 176.117 -0.014 0.000 1.136 111 I CA 1.222 62.457 61.300 -0.107 0.000 1.425 111 I CB -0.145 37.790 38.000 -0.108 0.000 1.079 111 I HN 0.228 nan 8.210 nan 0.000 0.425 112 E N 0.970 121.171 120.200 0.001 0.000 2.077 112 E HA -0.223 4.126 4.350 -0.003 0.000 0.193 112 E C 2.144 178.764 176.600 0.035 0.000 0.989 112 E CA 1.104 57.532 56.400 0.047 0.000 0.800 112 E CB 0.006 29.726 29.700 0.034 0.000 0.746 112 E HN 0.419 nan 8.360 nan 0.000 0.452 113 K N 0.516 120.918 120.400 0.003 0.000 2.097 113 K HA -0.158 4.161 4.320 -0.003 0.000 0.206 113 K C 2.231 178.881 176.600 0.085 0.000 1.049 113 K CA 0.926 57.226 56.287 0.022 0.000 0.933 113 K CB -0.103 32.406 32.500 0.016 0.000 0.717 113 K HN -0.024 nan 8.250 nan 0.000 0.442 114 R N 0.915 121.447 120.500 0.054 0.000 2.083 114 R HA -0.144 4.195 4.340 -0.003 0.000 0.237 114 R C 2.089 178.530 176.300 0.236 0.000 1.137 114 R CA 1.450 57.588 56.100 0.064 0.000 0.951 114 R CB -0.238 29.955 30.300 -0.178 0.000 0.851 114 R HN -0.010 nan 8.270 nan 0.000 0.434 115 V N 0.984 121.075 119.914 0.294 0.000 2.407 115 V HA -0.235 3.884 4.120 -0.003 0.000 0.248 115 V C 2.458 178.733 176.094 0.301 0.000 1.055 115 V CA 1.905 64.404 62.300 0.331 0.000 1.049 115 V CB -0.752 31.219 31.823 0.247 0.000 0.662 115 V HN 0.547 nan 8.190 nan 0.000 0.455 116 A N -0.887 122.108 122.820 0.290 0.000 1.933 116 A HA -0.264 4.055 4.320 -0.003 0.000 0.218 116 A C 2.195 180.059 177.584 0.468 0.000 1.175 116 A CA 1.853 54.056 52.037 0.277 0.000 0.628 116 A CB -0.375 18.571 19.000 -0.090 0.000 0.814 116 A HN 0.637 nan 8.150 nan 0.000 0.444 117 Q N -1.131 118.908 119.800 0.398 0.000 2.137 117 Q HA -0.016 4.322 4.340 -0.003 0.000 0.198 117 Q C 2.149 178.283 176.000 0.223 0.000 0.960 117 Q CA 1.153 57.150 55.803 0.323 0.000 0.847 117 Q CB -0.246 28.625 28.738 0.221 0.000 0.915 117 Q HN 0.497 nan 8.270 nan 0.000 0.448 118 V N 1.169 121.226 119.914 0.238 0.000 2.358 118 V HA -0.203 3.916 4.120 -0.003 0.000 0.246 118 V C 2.279 178.440 176.094 0.111 0.000 1.047 118 V CA 2.436 64.850 62.300 0.190 0.000 1.035 118 V CB -0.497 31.468 31.823 0.238 0.000 0.658 118 V HN 0.613 nan 8.190 nan 0.000 0.452 119 T N -2.649 111.976 114.554 0.119 0.000 3.055 119 T HA -0.028 4.320 4.350 -0.003 0.000 0.265 119 T C 1.169 175.978 174.700 0.182 0.000 1.111 119 T CA 0.829 62.987 62.100 0.097 0.000 1.118 119 T CB -0.445 68.455 68.868 0.054 0.000 0.909 119 T HN 0.583 nan 8.240 nan 0.000 0.501 120 M N -0.199 119.557 119.600 0.260 0.000 2.576 120 M HA -0.131 4.348 4.480 -0.003 0.000 0.200 120 M C -0.826 175.769 176.300 0.493 0.000 0.487 120 M CA 0.492 55.987 55.300 0.326 0.000 0.553 120 M CB -2.170 30.512 32.600 0.138 0.000 2.042 120 M HN 0.412 nan 8.290 nan 0.000 0.758 121 I N 0.005 120.862 120.570 0.478 0.000 2.406 121 I HA 0.461 4.630 4.170 -0.003 0.000 0.290 121 I C -2.034 174.129 176.117 0.076 0.000 0.999 121 I CA -2.202 59.292 61.300 0.324 0.000 1.124 121 I CB 1.984 40.129 38.000 0.241 0.000 1.289 121 I HN -0.210 nan 8.210 nan 0.000 0.441 122 P HA 0.081 nan 4.420 nan 0.000 0.268 122 P C 0.764 177.789 177.300 -0.458 0.000 1.208 122 P CA -0.090 62.577 63.100 -0.722 0.000 0.777 122 P CB 0.730 32.225 31.700 -0.342 0.000 0.875 123 L N 1.566 122.412 121.223 -0.630 0.000 2.265 123 L HA -0.175 4.163 4.340 -0.003 0.000 0.215 123 L C 2.220 178.952 176.870 -0.230 0.000 1.117 123 L CA 1.254 55.722 54.840 -0.620 0.000 0.782 123 L CB -0.724 41.064 42.059 -0.452 0.000 0.914 123 L HN 0.506 nan 8.230 nan 0.000 0.441 124 E N -0.419 119.702 120.200 -0.132 0.000 2.409 124 E HA -0.204 4.144 4.350 -0.003 0.000 0.198 124 E C 0.866 177.499 176.600 0.055 0.000 1.024 124 E CA 1.047 57.430 56.400 -0.028 0.000 0.861 124 E CB -0.452 29.230 29.700 -0.030 0.000 0.788 124 E HN 0.488 nan 8.360 nan 0.000 0.521 125 N N 0.142 118.922 118.700 0.134 0.000 2.353 125 N HA 0.039 4.777 4.740 -0.003 0.000 0.185 125 N C -0.252 175.472 175.510 0.357 0.000 1.098 125 N CA 0.184 53.375 53.050 0.236 0.000 0.872 125 N CB 0.089 38.721 38.487 0.241 0.000 0.970 125 N HN 0.366 nan 8.380 nan 0.000 0.467 126 H N 0.395 119.530 119.070 0.107 0.000 2.472 126 H HA 0.238 4.793 4.556 -0.003 0.000 0.335 126 H C 0.032 175.474 175.328 0.190 0.000 1.136 126 H CA -0.534 55.609 56.048 0.159 0.000 1.264 126 H CB 1.445 31.262 29.762 0.091 0.000 1.486 126 H HN 0.131 nan 8.280 nan 0.000 0.517 127 E N 1.183 121.619 120.200 0.394 0.000 2.359 127 E HA 0.194 4.543 4.350 -0.003 0.000 0.255 127 E C 0.748 177.577 176.600 0.382 0.000 1.191 127 E CA -0.810 55.814 56.400 0.374 0.000 0.952 127 E CB 0.841 30.855 29.700 0.523 0.000 1.152 127 E HN 0.657 nan 8.360 nan 0.000 0.496 128 G N 0.046 109.102 108.800 0.427 0.000 2.447 128 G HA2 0.211 4.169 3.960 -0.003 0.000 0.269 128 G HA3 0.211 4.169 3.960 -0.003 0.000 0.269 128 G C -0.842 174.340 174.900 0.469 0.000 1.455 128 G CA -0.367 45.007 45.100 0.458 0.000 1.061 128 G HN 0.205 nan 8.290 nan 0.000 0.545 129 L N -0.521 120.934 121.223 0.387 0.000 2.313 129 L HA 0.407 4.745 4.340 -0.003 0.000 0.283 129 L C 0.057 176.836 176.870 -0.152 0.000 1.013 129 L CA -0.486 54.419 54.840 0.109 0.000 0.816 129 L CB 1.744 43.895 42.059 0.153 0.000 1.236 129 L HN 0.604 nan 8.230 nan 0.000 0.419 130 Q N 3.835 123.219 119.800 -0.693 0.000 2.257 130 Q HA 0.583 4.921 4.340 -0.003 0.000 0.255 130 Q C -1.720 173.940 176.000 -0.567 0.000 0.920 130 Q CA -0.642 54.443 55.803 -1.198 0.000 0.927 130 Q CB 1.638 29.412 28.738 -1.605 0.000 1.229 130 Q HN 0.556 nan 8.270 nan 0.000 0.433 131 V N 5.901 125.572 119.914 -0.404 0.000 2.448 131 V HA 0.456 4.575 4.120 -0.003 0.000 0.295 131 V C -0.292 175.671 176.094 -0.218 0.000 1.025 131 V CA -0.634 61.571 62.300 -0.159 0.000 0.859 131 V CB 1.522 33.398 31.823 0.089 0.000 0.988 131 V HN 0.760 nan 8.190 nan 0.000 0.431 132 L N 4.410 125.495 121.223 -0.230 0.000 2.342 132 L HA 0.634 4.972 4.340 -0.003 0.000 0.271 132 L C -0.455 176.130 176.870 -0.476 0.000 1.008 132 L CA -0.598 53.986 54.840 -0.426 0.000 0.818 132 L CB 2.006 43.712 42.059 -0.589 0.000 1.296 132 L HN 0.699 nan 8.230 nan 0.000 0.427 133 H N 1.958 120.499 119.070 -0.881 0.000 2.609 133 H HA 0.452 5.007 4.556 -0.003 0.000 0.344 133 H C -1.592 173.240 175.328 -0.826 0.000 1.040 133 H CA -0.523 54.839 56.048 -1.142 0.000 1.216 133 H CB 1.588 30.288 29.762 -1.770 0.000 1.529 133 H HN 0.454 nan 8.280 nan 0.000 0.519 141 E N 6.211 126.224 120.200 -0.313 0.000 2.436 141 E HA 0.103 4.452 4.350 -0.003 0.000 0.262 141 E C -2.296 174.196 176.600 -0.179 0.000 1.063 141 E CA -1.467 54.796 56.400 -0.229 0.000 0.944 141 E CB 0.508 30.069 29.700 -0.232 0.000 0.950 141 E HN 0.356 nan 8.360 nan 0.000 0.444 142 P HA -0.098 nan 4.420 nan 0.000 0.258 142 P C -0.880 176.292 177.300 -0.213 0.000 1.172 142 P CA 1.069 64.067 63.100 -0.171 0.000 0.762 142 P CB 0.209 31.810 31.700 -0.165 0.000 0.764 143 H N 1.550 120.346 119.070 -0.457 0.000 2.990 143 H HA 0.364 4.919 4.556 -0.002 0.000 0.336 143 H C -1.081 173.941 175.328 -0.510 0.000 1.306 143 H CA -0.845 54.898 56.048 -0.509 0.000 1.118 143 H CB 0.246 29.794 29.762 -0.358 0.000 1.856 143 H HN 0.232 nan 8.280 nan 0.000 0.538 144 Y N -0.076 120.096 120.300 -0.215 0.000 2.374 144 Y HA 0.202 4.751 4.550 -0.002 0.000 0.322 144 Y C 0.597 176.354 175.900 -0.238 0.000 1.275 144 Y CA -0.435 57.430 58.100 -0.393 0.000 1.307 144 Y CB 0.855 38.744 38.460 -0.951 0.000 1.282 144 Y HN 0.616 nan 8.280 nan 0.000 0.509 145 D N -1.149 119.239 120.400 -0.020 0.000 2.355 145 D HA 0.002 4.640 4.640 -0.003 0.000 0.206 145 D C -0.565 175.641 176.300 -0.156 0.000 1.010 145 D CA 0.228 54.209 54.000 -0.031 0.000 0.875 145 D CB 0.026 40.895 40.800 0.114 0.000 0.966 145 D HN 0.519 nan 8.370 nan 0.000 0.512 146 Y N -0.724 119.597 120.300 0.035 0.000 2.304 146 Y HA 0.409 4.958 4.550 -0.002 0.000 0.327 146 Y C -0.282 175.629 175.900 0.018 0.000 1.209 146 Y CA -1.658 56.447 58.100 0.008 0.000 1.299 146 Y CB 0.249 38.735 38.460 0.043 0.000 1.249 146 Y HN -0.301 nan 8.280 nan 0.000 0.519 147 F N 3.364 123.492 119.950 0.297 0.000 2.546 147 F HA 0.008 4.533 4.527 -0.003 0.000 0.388 147 F C 1.841 177.860 175.800 0.365 0.000 1.051 147 F CA 0.750 58.901 58.000 0.252 0.000 1.130 147 F CB -0.138 38.954 39.000 0.153 0.000 1.044 147 F HN 0.834 nan 8.300 nan 0.000 0.553 148 H N 1.111 120.419 119.070 0.397 0.000 2.414 148 H HA -0.271 4.284 4.556 -0.002 0.000 0.290 148 H C 0.674 176.122 175.328 0.200 0.000 1.125 148 H CA 2.036 58.257 56.048 0.289 0.000 1.207 148 H CB 0.111 30.005 29.762 0.220 0.000 1.356 148 H HN 0.486 nan 8.280 nan 0.000 0.494 149 D N -1.211 119.412 120.400 0.371 0.000 2.381 149 D HA 0.089 4.728 4.640 -0.003 0.000 0.235 149 D C -1.805 174.581 176.300 0.144 0.000 1.068 149 D CA -2.512 51.608 54.000 0.200 0.000 0.832 149 D CB 1.569 42.475 40.800 0.176 0.000 1.101 149 D HN 0.146 nan 8.370 nan 0.000 0.515 150 P HA -0.096 nan 4.420 nan 0.000 0.226 150 P C 1.337 178.632 177.300 -0.009 0.000 1.153 150 P CA 0.460 63.580 63.100 0.033 0.000 0.777 150 P CB 0.074 31.759 31.700 -0.025 0.000 0.794 151 V N -3.553 116.344 119.914 -0.028 0.000 3.444 151 V HA 0.082 4.200 4.120 -0.003 0.000 0.271 151 V C 1.363 177.380 176.094 -0.129 0.000 1.188 151 V CA 1.192 63.458 62.300 -0.056 0.000 1.168 151 V CB -1.626 30.174 31.823 -0.037 0.000 0.810 151 V HN -0.081 nan 8.190 nan 0.000 0.500 152 N N 1.411 119.972 118.700 -0.231 0.000 2.373 152 N HA 0.325 5.064 4.740 -0.003 0.000 0.181 152 N C 0.704 175.786 175.510 -0.714 0.000 1.082 152 N CA 0.874 53.602 53.050 -0.538 0.000 0.885 152 N CB 0.411 38.405 38.487 -0.822 0.000 0.977 152 N HN 0.669 nan 8.380 nan 0.000 0.462 153 A N 0.325 122.938 122.820 -0.346 0.000 2.260 153 A HA 0.698 5.016 4.320 -0.003 0.000 0.312 153 A C 0.829 178.408 177.584 -0.008 0.000 1.321 153 A CA -0.497 51.496 52.037 -0.073 0.000 0.928 153 A CB 0.190 19.290 19.000 0.167 0.000 1.158 153 A HN 0.157 nan 8.150 nan 0.000 0.542 154 G N 1.938 110.742 108.800 0.006 0.000 2.537 154 G HA2 0.527 4.485 3.960 -0.003 0.000 0.297 154 G HA3 0.527 4.485 3.960 -0.003 0.000 0.297 154 G C -1.645 173.247 174.900 -0.013 0.000 1.310 154 G CA -1.307 43.778 45.100 -0.025 0.000 1.027 154 G HN 0.384 nan 8.290 nan 0.000 0.505 155 P HA -0.029 nan 4.420 nan 0.000 0.217 155 P C 1.254 178.513 177.300 -0.069 0.000 1.150 155 P CA 1.080 64.159 63.100 -0.034 0.000 0.832 155 P CB 0.280 31.957 31.700 -0.038 0.000 0.787 156 E N -1.756 118.354 120.200 -0.150 0.000 2.208 156 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 156 E C 1.698 178.138 176.600 -0.266 0.000 0.988 156 E CA 0.887 57.153 56.400 -0.223 0.000 0.828 156 E CB -0.753 28.757 29.700 -0.317 0.000 0.763 156 E HN 0.425 nan 8.360 nan 0.000 0.478 157 H N -0.928 118.100 119.070 -0.069 0.000 2.551 157 H HA 0.233 4.787 4.556 -0.003 0.000 0.266 157 H C 1.140 176.305 175.328 -0.270 0.000 0.977 157 H CA 0.864 56.827 56.048 -0.141 0.000 1.163 157 H CB 0.425 30.165 29.762 -0.036 0.000 1.381 157 H HN 0.256 nan 8.280 nan 0.000 0.581 158 G N 0.395 109.179 108.800 -0.028 0.000 2.149 158 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.235 158 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.235 158 G C 0.884 175.883 174.900 0.165 0.000 1.018 158 G CA 0.497 45.608 45.100 0.018 0.000 0.728 158 G HN 0.868 nan 8.290 nan 0.000 0.508 159 G N -0.981 107.919 108.800 0.167 0.000 2.641 159 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.254 159 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.254 159 G C 0.163 175.257 174.900 0.324 0.000 1.315 159 G CA 0.333 45.549 45.100 0.194 0.000 0.907 159 G HN 1.122 nan 8.290 nan 0.000 0.572 160 Q N 0.426 120.360 119.800 0.222 0.000 2.428 160 Q HA 0.168 4.506 4.340 -0.003 0.000 0.276 160 Q C 1.146 177.206 176.000 0.101 0.000 1.059 160 Q CA 0.315 56.236 55.803 0.198 0.000 0.923 160 Q CB 0.345 29.156 28.738 0.123 0.000 1.283 160 Q HN 0.514 nan 8.270 nan 0.000 0.447 161 R N 0.621 121.077 120.500 -0.073 0.000 2.489 161 R HA 0.050 4.389 4.340 -0.003 0.000 0.287 161 R C 0.945 177.218 176.300 -0.045 0.000 1.053 161 R CA -0.121 55.804 56.100 -0.292 0.000 1.036 161 R CB 0.627 30.716 30.300 -0.351 0.000 0.966 161 R HN 0.438 nan 8.270 nan 0.000 0.432 162 V N 3.703 123.589 119.914 -0.046 0.000 3.013 162 V HA 0.167 4.285 4.120 -0.003 0.000 0.238 162 V C -0.115 175.943 176.094 -0.061 0.000 1.161 162 V CA 0.616 62.941 62.300 0.042 0.000 1.170 162 V CB 1.167 33.054 31.823 0.106 0.000 0.917 162 V HN 0.371 nan 8.190 nan 0.000 0.478 163 V N 0.921 120.720 119.914 -0.192 0.000 2.604 163 V HA 0.540 4.659 4.120 -0.003 0.000 0.305 163 V C -0.299 175.581 176.094 -0.356 0.000 1.043 163 V CA -0.308 61.746 62.300 -0.409 0.000 0.888 163 V CB 1.779 33.286 31.823 -0.526 0.000 0.995 163 V HN 0.395 nan 8.190 nan 0.000 0.429 164 T N 5.503 119.691 114.554 -0.610 0.000 2.779 164 T HA 0.561 4.909 4.350 -0.003 0.000 0.280 164 T C -0.441 173.809 174.700 -0.750 0.000 0.987 164 T CA -0.249 61.445 62.100 -0.676 0.000 0.966 164 T CB 1.165 69.460 68.868 -0.956 0.000 0.933 164 T HN 0.622 nan 8.240 nan 0.000 0.442 165 M N 4.960 124.209 119.600 -0.585 0.000 2.072 165 M HA 0.542 5.020 4.480 -0.003 0.000 0.331 165 M C -1.767 174.241 176.300 -0.486 0.000 1.004 165 M CA -0.548 54.447 55.300 -0.508 0.000 0.952 165 M CB 0.371 32.695 32.600 -0.460 0.000 1.511 165 M HN 0.483 nan 8.290 nan 0.000 0.422 166 L N 6.135 127.095 121.223 -0.438 0.000 2.265 166 L HA 0.522 4.861 4.340 -0.003 0.000 0.289 166 L C -0.897 175.625 176.870 -0.581 0.000 1.033 166 L CA -0.112 54.452 54.840 -0.460 0.000 0.814 166 L CB 1.231 43.072 42.059 -0.365 0.000 1.203 166 L HN 0.809 nan 8.230 nan 0.000 0.423 167 M N 4.226 123.543 119.600 -0.471 0.000 2.061 167 M HA 0.326 4.805 4.480 -0.003 0.000 0.346 167 M C -1.290 174.820 176.300 -0.315 0.000 1.112 167 M CA -0.514 54.580 55.300 -0.343 0.000 1.021 167 M CB 0.894 33.410 32.600 -0.139 0.000 1.530 167 M HN 0.265 nan 8.290 nan 0.000 0.437 168 Y N 3.907 124.236 120.300 0.049 0.000 2.436 168 Y HA 0.149 4.697 4.550 -0.003 0.000 0.343 168 Y C 0.843 176.795 175.900 0.086 0.000 1.008 168 Y CA -0.206 57.941 58.100 0.079 0.000 1.241 168 Y CB 0.181 38.684 38.460 0.073 0.000 1.153 168 Y HN 0.650 nan 8.280 nan 0.000 0.521 169 L N 1.973 123.342 121.223 0.244 0.000 2.477 169 L HA 0.120 4.459 4.340 -0.003 0.000 0.220 169 L C 0.689 177.642 176.870 0.139 0.000 1.106 169 L CA 0.306 55.242 54.840 0.160 0.000 0.851 169 L CB -0.088 42.053 42.059 0.138 0.000 0.994 169 L HN 0.674 nan 8.230 nan 0.000 0.462 170 T N -4.388 110.292 114.554 0.210 0.000 2.896 170 T HA 0.400 4.749 4.350 -0.003 0.000 0.297 170 T C -0.187 174.593 174.700 0.133 0.000 1.108 170 T CA -0.590 61.601 62.100 0.152 0.000 1.004 170 T CB 2.074 71.060 68.868 0.196 0.000 1.159 170 T HN -0.236 nan 8.240 nan 0.000 0.499 171 T N 1.755 116.354 114.554 0.076 0.000 2.856 171 T HA 0.541 4.890 4.350 -0.003 0.000 0.292 171 T C -0.315 174.405 174.700 0.032 0.000 0.980 171 T CA -0.430 61.688 62.100 0.030 0.000 1.091 171 T CB 0.815 69.686 68.868 0.006 0.000 0.936 171 T HN 0.589 nan 8.240 nan 0.000 0.503 172 V N 4.299 124.211 119.914 -0.004 0.000 2.409 172 V HA 0.218 4.336 4.120 -0.003 0.000 0.291 172 V C 0.760 176.834 176.094 -0.033 0.000 1.020 172 V CA -0.573 61.730 62.300 0.005 0.000 0.848 172 V CB 1.530 33.360 31.823 0.011 0.000 0.990 172 V HN 0.811 nan 8.190 nan 0.000 0.430 173 E N 2.760 122.948 120.200 -0.019 0.000 2.017 173 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 173 E C 0.375 176.941 176.600 -0.056 0.000 0.997 173 E CA 1.335 57.712 56.400 -0.038 0.000 0.804 173 E CB 0.146 29.834 29.700 -0.020 0.000 0.757 173 E HN 0.889 nan 8.360 nan 0.000 0.448 174 E N -1.053 119.125 120.200 -0.038 0.000 2.275 174 E HA 0.572 4.921 4.350 -0.003 0.000 0.270 174 E C 0.171 176.759 176.600 -0.021 0.000 0.882 174 E CA -0.541 55.837 56.400 -0.037 0.000 0.758 174 E CB 2.032 31.716 29.700 -0.028 0.000 1.195 174 E HN 0.209 nan 8.360 nan 0.000 0.419 175 G N 1.206 109.997 108.800 -0.014 0.000 2.660 175 G HA2 0.089 4.048 3.960 -0.003 0.000 0.215 175 G HA3 0.089 4.048 3.960 -0.003 0.000 0.215 175 G C 0.756 175.644 174.900 -0.021 0.000 1.345 175 G CA -0.009 45.087 45.100 -0.007 0.000 0.877 175 G HN 1.646 nan 8.290 nan 0.000 0.549 176 G N -1.048 107.727 108.800 -0.041 0.000 2.200 176 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.267 176 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.267 176 G C 0.348 175.218 174.900 -0.051 0.000 0.993 176 G CA 1.909 46.960 45.100 -0.081 0.000 0.701 176 G HN 1.457 nan 8.290 nan 0.000 0.524 177 E N 0.890 121.095 120.200 0.009 0.000 2.413 177 E HA 0.410 4.758 4.350 -0.003 0.000 0.263 177 E C 0.820 177.459 176.600 0.065 0.000 1.015 177 E CA 0.519 56.960 56.400 0.069 0.000 0.916 177 E CB 0.416 30.238 29.700 0.204 0.000 0.947 177 E HN 0.177 nan 8.360 nan 0.000 0.440 178 T N 2.009 116.634 114.554 0.118 0.000 2.834 178 T HA 0.229 4.577 4.350 -0.003 0.000 0.298 178 T C -0.391 174.352 174.700 0.072 0.000 0.966 178 T CA -0.418 61.769 62.100 0.146 0.000 1.141 178 T CB 0.578 69.592 68.868 0.243 0.000 0.905 178 T HN 0.194 nan 8.240 nan 0.000 0.535 179 V N 5.349 125.286 119.914 0.037 0.000 2.628 179 V HA 0.626 4.745 4.120 -0.003 0.000 0.306 179 V C -1.220 174.836 176.094 -0.063 0.000 1.045 179 V CA -0.940 61.339 62.300 -0.035 0.000 0.905 179 V CB 1.463 33.258 31.823 -0.047 0.000 0.997 179 V HN 0.749 nan 8.190 nan 0.000 0.436 180 L N 8.185 129.339 121.223 -0.116 0.000 2.433 180 L HA 0.477 4.815 4.340 -0.003 0.000 0.256 180 L C -1.900 174.898 176.870 -0.120 0.000 1.063 180 L CA -1.097 53.660 54.840 -0.139 0.000 0.922 180 L CB 1.406 43.335 42.059 -0.216 0.000 1.238 180 L HN 0.425 nan 8.230 nan 0.000 0.466 181 P HA -0.126 nan 4.420 nan 0.000 0.216 181 P C 0.790 178.052 177.300 -0.063 0.000 1.153 181 P CA 1.267 64.317 63.100 -0.084 0.000 0.858 181 P CB 0.235 31.887 31.700 -0.079 0.000 0.789 182 N N -0.897 117.776 118.700 -0.044 0.000 2.515 182 N HA 0.062 4.801 4.740 -0.003 0.000 0.185 182 N C 0.664 176.162 175.510 -0.020 0.000 1.109 182 N CA 0.200 53.244 53.050 -0.011 0.000 0.903 182 N CB -0.771 37.741 38.487 0.041 0.000 0.969 182 N HN 0.086 nan 8.380 nan 0.000 0.450 183 A N 0.900 123.688 122.820 -0.054 0.000 2.547 183 A HA -0.048 4.271 4.320 -0.003 0.000 0.233 183 A C 1.390 178.946 177.584 -0.046 0.000 1.067 183 A CA -0.060 51.941 52.037 -0.060 0.000 0.763 183 A CB 0.293 19.229 19.000 -0.107 0.000 1.007 183 A HN 0.279 nan 8.150 nan 0.000 0.506 184 E N 0.172 120.355 120.200 -0.029 0.000 2.049 184 E HA -0.194 4.155 4.350 -0.003 0.000 0.198 184 E C 0.403 176.980 176.600 -0.038 0.000 1.007 184 E CA 1.497 57.887 56.400 -0.017 0.000 0.809 184 E CB 0.024 29.728 29.700 0.007 0.000 0.749 184 E HN 0.765 nan 8.360 nan 0.000 0.450 185 Q N 0.093 119.856 119.800 -0.062 0.000 2.337 185 Q HA 0.337 4.675 4.340 -0.003 0.000 0.266 185 Q C -1.111 174.815 176.000 -0.122 0.000 1.023 185 Q CA -0.449 55.307 55.803 -0.079 0.000 0.829 185 Q CB 2.179 30.874 28.738 -0.073 0.000 1.306 185 Q HN -0.071 nan 8.270 nan 0.000 0.449 186 K N 0.819 121.139 120.400 -0.133 0.000 2.156 186 K HA 0.462 4.781 4.320 -0.003 0.000 0.250 186 K C -0.042 176.410 176.600 -0.247 0.000 0.955 186 K CA -0.772 55.401 56.287 -0.190 0.000 0.855 186 K CB 1.522 33.929 32.500 -0.154 0.000 1.101 186 K HN 0.439 nan 8.250 nan 0.000 0.434 187 V N -1.297 118.368 119.914 -0.414 0.000 3.319 187 V HA 0.368 4.486 4.120 -0.003 0.000 0.303 187 V C 0.204 176.064 176.094 -0.389 0.000 1.094 187 V CA -0.098 61.854 62.300 -0.580 0.000 1.106 187 V CB 1.296 32.263 31.823 -1.427 0.000 1.099 187 V HN 0.941 nan 8.190 nan 0.000 0.476 188 T N 1.458 115.858 114.554 -0.256 0.000 3.305 188 T HA 0.498 4.846 4.350 -0.003 0.000 0.309 188 T C 0.161 174.948 174.700 0.144 0.000 0.889 188 T CA 0.184 62.259 62.100 -0.042 0.000 1.386 188 T CB -0.695 68.152 68.868 -0.034 0.000 0.929 188 T HN 1.633 nan 8.240 nan 0.000 0.538 189 G N 2.507 111.462 108.800 0.258 0.000 2.716 189 G HA2 0.401 4.359 3.960 -0.003 0.000 0.251 189 G HA3 0.401 4.359 3.960 -0.003 0.000 0.251 189 G C -0.120 174.894 174.900 0.191 0.000 1.224 189 G CA -0.417 44.937 45.100 0.423 0.000 0.891 189 G HN 0.711 nan 8.290 nan 0.000 0.561 190 D N -0.998 119.470 120.400 0.114 0.000 2.393 190 D HA 0.387 5.026 4.640 -0.003 0.000 0.246 190 D C 1.498 177.783 176.300 -0.025 0.000 1.275 190 D CA 0.811 54.847 54.000 0.059 0.000 0.979 190 D CB -0.108 40.697 40.800 0.008 0.000 1.101 190 D HN 0.937 nan 8.370 nan 0.000 0.505 191 G N -1.330 107.409 108.800 -0.103 0.000 2.166 191 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.260 191 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.260 191 G C -0.565 174.084 174.900 -0.418 0.000 0.986 191 G CA 0.304 45.237 45.100 -0.278 0.000 0.683 191 G HN 0.368 nan 8.290 nan 0.000 0.527 192 W N 0.379 121.663 121.300 -0.026 0.000 2.819 192 W HA 0.643 5.302 4.660 -0.002 0.000 0.337 192 W C 0.692 177.195 176.519 -0.028 0.000 1.077 192 W CA -0.492 56.835 57.345 -0.030 0.000 1.226 192 W CB 1.442 30.884 29.460 -0.030 0.000 1.419 192 W HN 0.418 nan 8.180 nan 0.000 0.502 193 S N 0.604 116.447 115.700 0.238 0.000 2.603 193 S HA 0.154 4.623 4.470 -0.003 0.000 0.268 193 S C 0.927 175.584 174.600 0.095 0.000 1.317 193 S CA -0.530 57.742 58.200 0.121 0.000 1.012 193 S CB 1.384 64.629 63.200 0.074 0.000 0.926 193 S HN 0.611 nan 8.310 nan 0.000 0.539 194 E N 0.159 120.390 120.200 0.052 0.000 2.086 194 E HA -0.220 4.129 4.350 -0.003 0.000 0.200 194 E C 2.226 178.830 176.600 0.008 0.000 1.012 194 E CA 1.590 58.004 56.400 0.025 0.000 0.812 194 E CB -0.786 28.922 29.700 0.013 0.000 0.743 194 E HN 0.828 nan 8.360 nan 0.000 0.453 195 c N 1.149 119.755 118.600 0.010 0.000 2.376 195 c HA -0.236 4.332 4.570 -0.003 0.000 0.275 195 c C 3.016 177.097 174.090 -0.015 0.000 1.200 195 c CA 1.806 58.132 56.329 -0.004 0.000 1.756 195 c CB -1.114 41.397 42.510 0.002 0.000 2.050 195 c HN 0.523 nan 8.230 nan 0.000 0.460 196 A N -0.103 122.727 122.820 0.016 0.000 1.940 196 A HA -0.182 4.137 4.320 -0.003 0.000 0.219 196 A C 2.151 179.649 177.584 -0.144 0.000 1.176 196 A CA 1.827 53.851 52.037 -0.022 0.000 0.631 196 A CB -0.671 18.413 19.000 0.139 0.000 0.814 196 A HN 0.808 nan 8.150 nan 0.000 0.446 197 K N -0.637 119.702 120.400 -0.101 0.000 2.574 197 K HA -0.026 4.293 4.320 -0.003 0.000 0.193 197 K C 1.696 178.220 176.600 -0.127 0.000 1.035 197 K CA 0.489 56.690 56.287 -0.143 0.000 0.982 197 K CB -0.094 32.365 32.500 -0.070 0.000 0.795 197 K HN 0.404 nan 8.250 nan 0.000 0.491 198 R N -0.206 120.229 120.500 -0.108 0.000 2.240 198 R HA 0.026 4.364 4.340 -0.003 0.000 0.203 198 R C 0.980 177.216 176.300 -0.106 0.000 1.011 198 R CA 0.438 56.484 56.100 -0.090 0.000 1.007 198 R CB 0.543 30.801 30.300 -0.069 0.000 0.911 198 R HN 0.182 nan 8.270 nan 0.000 0.468 199 G N -0.312 108.401 108.800 -0.145 0.000 2.753 199 G HA2 0.286 4.244 3.960 -0.003 0.000 0.303 199 G HA3 0.286 4.244 3.960 -0.003 0.000 0.303 199 G C -1.831 172.935 174.900 -0.223 0.000 1.242 199 G CA -0.807 44.200 45.100 -0.155 0.000 0.810 199 G HN 0.017 nan 8.290 nan 0.000 0.515 200 L N 0.826 121.922 121.223 -0.211 0.000 2.397 200 L HA 0.737 5.075 4.340 -0.003 0.000 0.271 200 L C 0.411 177.116 176.870 -0.275 0.000 1.148 200 L CA 0.248 54.931 54.840 -0.262 0.000 0.825 200 L CB 0.894 42.831 42.059 -0.203 0.000 1.117 200 L HN 1.055 nan 8.230 nan 0.000 0.456 201 A N 4.252 126.839 122.820 -0.389 0.000 2.515 201 A HA 0.822 5.141 4.320 -0.003 0.000 0.296 201 A C -1.523 176.046 177.584 -0.026 0.000 1.094 201 A CA -0.603 51.284 52.037 -0.249 0.000 0.718 201 A CB 1.775 20.574 19.000 -0.335 0.000 1.307 201 A HN 0.517 nan 8.150 nan 0.000 0.408 202 V N 1.802 121.821 119.914 0.174 0.000 2.604 202 V HA 0.340 4.458 4.120 -0.003 0.000 0.305 202 V C -0.138 176.061 176.094 0.175 0.000 1.043 202 V CA -0.812 61.636 62.300 0.246 0.000 0.888 202 V CB 1.943 33.878 31.823 0.187 0.000 0.995 202 V HN 0.871 nan 8.190 nan 0.000 0.429 203 K N 4.788 125.226 120.400 0.064 0.000 2.322 203 K HA 0.302 4.620 4.320 -0.003 0.000 0.283 203 K C -2.494 173.833 176.600 -0.455 0.000 1.042 203 K CA -1.479 54.701 56.287 -0.178 0.000 0.958 203 K CB 1.043 33.370 32.500 -0.289 0.000 0.984 203 K HN 0.354 nan 8.250 nan 0.000 0.473 204 P HA 0.153 nan 4.420 nan 0.000 0.271 204 P C -0.724 176.362 177.300 -0.357 0.000 1.380 204 P CA 0.145 62.756 63.100 -0.815 0.000 0.992 204 P CB 0.066 31.560 31.700 -0.343 0.000 1.230 205 I N 2.608 123.002 120.570 -0.294 0.000 2.354 205 I HA 0.237 4.405 4.170 -0.003 0.000 0.292 205 I C 0.981 177.136 176.117 0.063 0.000 0.989 205 I CA -1.076 60.182 61.300 -0.070 0.000 1.188 205 I CB 1.209 39.182 38.000 -0.046 0.000 1.342 205 I HN 0.122 nan 8.210 nan 0.000 0.457 206 K N 5.032 125.478 120.400 0.077 0.000 2.441 206 K HA -0.008 4.311 4.320 -0.003 0.000 0.273 206 K C 1.080 177.755 176.600 0.124 0.000 1.090 206 K CA 1.379 57.732 56.287 0.111 0.000 1.158 206 K CB -0.098 32.442 32.500 0.067 0.000 0.847 206 K HN 0.982 nan 8.250 nan 0.000 0.483 207 G N 3.242 112.135 108.800 0.155 0.000 2.234 207 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.235 207 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.235 207 G C -0.237 174.778 174.900 0.192 0.000 0.997 207 G CA 0.102 45.287 45.100 0.141 0.000 0.623 207 G HN 0.695 nan 8.290 nan 0.000 0.514 208 D N 1.165 121.709 120.400 0.240 0.000 2.362 208 D HA 0.632 5.271 4.640 -0.003 0.000 0.242 208 D C 0.522 176.976 176.300 0.256 0.000 1.132 208 D CA 1.117 55.280 54.000 0.273 0.000 0.907 208 D CB 1.415 42.394 40.800 0.298 0.000 1.195 208 D HN 0.876 nan 8.370 nan 0.000 0.429 209 A N 1.562 124.448 122.820 0.110 0.000 2.371 209 A HA 0.496 4.815 4.320 -0.003 0.000 0.311 209 A C -1.105 176.434 177.584 -0.076 0.000 1.068 209 A CA -0.699 51.267 52.037 -0.118 0.000 0.744 209 A CB 1.119 19.889 19.000 -0.384 0.000 1.239 209 A HN 0.415 nan 8.150 nan 0.000 0.435 210 L N 2.921 124.092 121.223 -0.087 0.000 2.305 210 L HA 0.679 5.017 4.340 -0.003 0.000 0.281 210 L C -0.131 176.684 176.870 -0.092 0.000 1.085 210 L CA -0.017 54.840 54.840 0.030 0.000 0.813 210 L CB 0.860 43.018 42.059 0.165 0.000 1.157 210 L HN 0.775 nan 8.230 nan 0.000 0.436 211 M N 6.939 126.529 119.600 -0.017 0.000 2.253 211 M HA 0.529 5.007 4.480 -0.003 0.000 0.314 211 M C -1.842 174.518 176.300 0.100 0.000 1.019 211 M CA -0.602 54.627 55.300 -0.117 0.000 0.932 211 M CB 1.219 33.719 32.600 -0.167 0.000 1.606 211 M HN 0.653 nan 8.290 nan 0.000 0.430 212 F N 2.270 122.152 119.950 -0.113 0.000 2.626 212 F HA 0.630 5.156 4.527 -0.003 0.000 0.311 212 F C -2.261 173.472 175.800 -0.112 0.000 1.088 212 F CA -1.159 56.825 58.000 -0.026 0.000 0.949 212 F CB 0.913 39.901 39.000 -0.020 0.000 1.322 212 F HN 0.434 nan 8.300 nan 0.000 0.461 213 Y N 1.027 121.510 120.300 0.306 0.000 2.313 213 Y HA 0.362 4.911 4.550 -0.002 0.000 0.332 213 Y C 1.259 177.356 175.900 0.328 0.000 1.071 213 Y CA 0.289 58.525 58.100 0.225 0.000 1.169 213 Y CB 1.911 40.496 38.460 0.208 0.000 1.192 213 Y HN 0.798 nan 8.280 nan 0.000 0.487 214 S N 1.692 117.615 115.700 0.373 0.000 2.524 214 S HA 0.308 4.776 4.470 -0.003 0.000 0.215 214 S C -0.036 174.772 174.600 0.346 0.000 0.986 214 S CA -0.213 58.253 58.200 0.444 0.000 0.911 214 S CB 0.045 63.526 63.200 0.468 0.000 0.805 214 S HN 0.455 nan 8.310 nan 0.000 0.501 215 L N 1.685 123.065 121.223 0.260 0.000 2.331 215 L HA 0.522 4.860 4.340 -0.003 0.000 0.275 215 L C 0.144 177.104 176.870 0.149 0.000 1.022 215 L CA -0.982 53.938 54.840 0.135 0.000 0.812 215 L CB 1.386 43.506 42.059 0.102 0.000 1.257 215 L HN -0.048 nan 8.230 nan 0.000 0.435 216 K N 1.813 122.252 120.400 0.065 0.000 2.149 216 K HA 0.168 4.486 4.320 -0.003 0.000 0.245 216 K C -1.613 175.014 176.600 0.045 0.000 1.024 216 K CA -1.385 54.936 56.287 0.056 0.000 0.899 216 K CB 0.483 32.994 32.500 0.019 0.000 1.038 216 K HN 0.263 nan 8.250 nan 0.000 0.496 217 P HA -0.205 nan 4.420 nan 0.000 0.216 217 P C 0.414 177.728 177.300 0.023 0.000 1.150 217 P CA 1.413 64.524 63.100 0.019 0.000 0.843 217 P CB 0.034 31.738 31.700 0.005 0.000 0.787 218 D N -1.729 118.678 120.400 0.012 0.000 2.371 218 D HA -0.004 4.635 4.640 -0.003 0.000 0.221 218 D C 1.500 177.805 176.300 0.009 0.000 0.986 218 D CA 1.091 55.096 54.000 0.007 0.000 0.899 218 D CB -0.976 39.822 40.800 -0.004 0.000 0.902 218 D HN 0.285 nan 8.370 nan 0.000 0.530 219 G N -0.090 108.720 108.800 0.016 0.000 2.213 219 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.236 219 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.236 219 G C 0.440 175.323 174.900 -0.028 0.000 0.991 219 G CA 0.397 45.505 45.100 0.013 0.000 0.629 219 G HN 0.875 nan 8.290 nan 0.000 0.517 220 S N 0.654 116.324 115.700 -0.051 0.000 2.584 220 S HA 0.470 4.939 4.470 -0.003 0.000 0.270 220 S C 0.396 174.883 174.600 -0.189 0.000 1.346 220 S CA -0.189 57.945 58.200 -0.110 0.000 1.018 220 S CB 0.895 64.041 63.200 -0.091 0.000 0.899 220 S HN 0.358 nan 8.310 nan 0.000 0.542 221 N N 1.980 120.460 118.700 -0.367 0.000 2.454 221 N HA 0.098 4.836 4.740 -0.003 0.000 0.260 221 N C -0.849 174.447 175.510 -0.358 0.000 1.218 221 N CA 0.232 52.847 53.050 -0.724 0.000 0.904 221 N CB 0.238 37.973 38.487 -1.253 0.000 1.065 221 N HN 0.739 nan 8.380 nan 0.000 0.462 222 D N 2.299 122.621 120.400 -0.131 0.000 2.443 222 D HA 0.219 4.857 4.640 -0.003 0.000 0.221 222 D C -1.690 174.762 176.300 0.254 0.000 1.097 222 D CA -2.137 51.914 54.000 0.086 0.000 0.865 222 D CB 1.087 41.986 40.800 0.165 0.000 1.034 222 D HN 0.264 nan 8.370 nan 0.000 0.511 223 P HA -0.051 nan 4.420 nan 0.000 0.234 223 P C 0.779 178.254 177.300 0.292 0.000 1.167 223 P CA 0.311 63.560 63.100 0.249 0.000 0.763 223 P CB 0.250 32.024 31.700 0.124 0.000 0.835 224 A N 0.725 123.662 122.820 0.195 0.000 2.167 224 A HA -0.020 4.298 4.320 -0.003 0.000 0.214 224 A C 2.137 179.782 177.584 0.102 0.000 1.151 224 A CA 1.216 53.328 52.037 0.126 0.000 0.735 224 A CB -0.955 18.098 19.000 0.088 0.000 0.802 224 A HN 0.357 nan 8.150 nan 0.000 0.467 225 S N -0.804 115.015 115.700 0.199 0.000 2.575 225 S HA 0.207 4.675 4.470 -0.003 0.000 0.215 225 S C 0.498 175.166 174.600 0.112 0.000 0.966 225 S CA -0.346 57.930 58.200 0.127 0.000 0.911 225 S CB -0.774 62.653 63.200 0.379 0.000 0.780 225 S HN 0.414 nan 8.310 nan 0.000 0.514 226 L N 4.847 126.171 121.223 0.169 0.000 2.640 226 L HA 0.106 4.444 4.340 -0.003 0.000 0.280 226 L C 0.055 176.870 176.870 -0.093 0.000 1.229 226 L CA 0.901 55.702 54.840 -0.065 0.000 0.919 226 L CB -0.081 41.872 42.059 -0.178 0.000 1.168 226 L HN 0.574 nan 8.230 nan 0.000 0.496 227 H N 3.277 122.153 119.070 -0.323 0.000 3.012 227 H HA 0.814 5.369 4.556 -0.003 0.000 0.367 227 H C -0.744 174.462 175.328 -0.204 0.000 1.211 227 H CA -0.522 55.365 56.048 -0.268 0.000 1.139 227 H CB 1.340 30.932 29.762 -0.283 0.000 1.838 227 H HN 0.689 nan 8.280 nan 0.000 0.550 228 G N -0.338 108.398 108.800 -0.107 0.000 2.949 228 G HA2 0.417 4.375 3.960 -0.003 0.000 0.285 228 G HA3 0.417 4.375 3.960 -0.003 0.000 0.285 228 G C -1.411 173.562 174.900 0.122 0.000 1.395 228 G CA -0.664 44.436 45.100 -0.001 0.000 0.901 228 G HN 0.597 nan 8.290 nan 0.000 0.519 229 S N -0.983 114.812 115.700 0.158 0.000 2.474 229 S HA 0.438 4.907 4.470 -0.003 0.000 0.321 229 S C 0.250 174.830 174.600 -0.032 0.000 1.080 229 S CA -0.616 57.602 58.200 0.030 0.000 1.106 229 S CB -0.222 62.904 63.200 -0.123 0.000 0.984 229 S HN 0.726 nan 8.310 nan 0.000 0.464 230 c N 6.421 124.997 118.600 -0.040 0.000 2.679 230 c HA 0.279 4.848 4.570 -0.003 0.000 0.417 230 c C -1.983 172.070 174.090 -0.062 0.000 1.302 230 c CA -0.780 55.529 56.329 -0.033 0.000 1.973 230 c CB -0.441 42.067 42.510 -0.004 0.000 2.715 230 c HN 0.658 nan 8.230 nan 0.000 0.628 231 P HA 0.045 nan 4.420 nan 0.000 0.264 231 P C -0.391 176.888 177.300 -0.035 0.000 1.183 231 P CA 0.622 63.706 63.100 -0.026 0.000 0.763 231 P CB 0.184 31.879 31.700 -0.008 0.000 0.807 232 T N 4.516 119.047 114.554 -0.037 0.000 2.782 232 T HA 0.173 4.522 4.350 -0.003 0.000 0.298 232 T C 1.504 176.203 174.700 -0.001 0.000 0.944 232 T CA -0.086 62.000 62.100 -0.023 0.000 1.001 232 T CB -0.283 68.579 68.868 -0.010 0.000 0.932 232 T HN 0.246 nan 8.240 nan 0.000 0.524 233 L N 2.158 123.380 121.223 -0.001 0.000 2.179 233 L HA 0.283 4.621 4.340 -0.003 0.000 0.208 233 L C 1.284 178.159 176.870 0.009 0.000 1.096 233 L CA 0.877 55.719 54.840 0.003 0.000 0.779 233 L CB -0.007 42.053 42.059 0.001 0.000 0.922 233 L HN 0.395 nan 8.230 nan 0.000 0.443 234 K N -0.632 119.774 120.400 0.011 0.000 2.557 234 K HA 0.487 4.806 4.320 -0.003 0.000 0.261 234 K C -0.749 175.869 176.600 0.029 0.000 0.932 234 K CA 0.232 56.531 56.287 0.020 0.000 0.829 234 K CB 2.107 34.614 32.500 0.012 0.000 1.358 234 K HN 0.088 nan 8.250 nan 0.000 0.430 235 G N 2.080 110.909 108.800 0.048 0.000 2.483 235 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.521 235 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.521 235 G C -1.805 173.165 174.900 0.116 0.000 1.278 235 G CA -0.411 44.733 45.100 0.073 0.000 0.965 235 G HN 0.615 nan 8.290 nan 0.000 0.504 236 D N -0.243 120.260 120.400 0.171 0.000 2.479 236 D HA 0.498 5.136 4.640 -0.003 0.000 0.246 236 D C -0.333 176.167 176.300 0.333 0.000 1.336 236 D CA -0.447 53.715 54.000 0.271 0.000 0.967 236 D CB 1.097 42.098 40.800 0.334 0.000 1.275 236 D HN 0.570 nan 8.370 nan 0.000 0.577 237 K N 3.282 123.851 120.400 0.282 0.000 2.248 237 K HA 0.428 4.747 4.320 -0.003 0.000 0.281 237 K C -1.182 175.601 176.600 0.305 0.000 1.054 237 K CA -0.578 55.896 56.287 0.312 0.000 0.903 237 K CB 0.656 33.292 32.500 0.226 0.000 1.077 237 K HN 0.327 nan 8.250 nan 0.000 0.474 238 W N 2.696 124.140 121.300 0.240 0.000 2.600 238 W HA 0.302 4.961 4.660 -0.003 0.000 0.325 238 W C -0.384 176.228 176.519 0.154 0.000 1.034 238 W CA -0.413 57.031 57.345 0.165 0.000 1.226 238 W CB 1.925 31.412 29.460 0.044 0.000 1.379 238 W HN 0.564 nan 8.180 nan 0.000 0.466 239 S N 1.626 117.502 115.700 0.294 0.000 2.570 239 S HA 0.945 5.413 4.470 -0.003 0.000 0.286 239 S C -0.968 173.643 174.600 0.019 0.000 1.099 239 S CA -1.022 57.267 58.200 0.149 0.000 0.913 239 S CB 2.052 65.337 63.200 0.140 0.000 1.085 239 S HN 0.743 nan 8.310 nan 0.000 0.480 240 A N 1.597 124.371 122.820 -0.076 0.000 2.330 240 A HA 0.768 5.086 4.320 -0.003 0.000 0.313 240 A C -0.256 177.153 177.584 -0.291 0.000 1.124 240 A CA -0.707 51.238 52.037 -0.153 0.000 0.774 240 A CB 1.195 20.149 19.000 -0.077 0.000 1.198 240 A HN 0.793 nan 8.150 nan 0.000 0.465 241 T N 2.017 116.307 114.554 -0.439 0.000 2.797 241 T HA 0.509 4.857 4.350 -0.003 0.000 0.279 241 T C -0.379 173.919 174.700 -0.671 0.000 0.991 241 T CA -0.351 61.358 62.100 -0.651 0.000 0.979 241 T CB 1.146 69.465 68.868 -0.914 0.000 0.943 241 T HN 0.523 nan 8.240 nan 0.000 0.444 242 K N 2.876 122.924 120.400 -0.588 0.000 2.367 242 K HA 0.361 4.680 4.320 -0.003 0.000 0.263 242 K C -1.432 174.902 176.600 -0.443 0.000 1.000 242 K CA -0.707 55.350 56.287 -0.383 0.000 0.891 242 K CB 0.555 32.922 32.500 -0.222 0.000 1.117 242 K HN 0.455 nan 8.250 nan 0.000 0.443 243 W N 6.255 127.514 121.300 -0.069 0.000 2.390 243 W HA 0.460 5.118 4.660 -0.003 0.000 0.312 243 W C -0.133 176.302 176.519 -0.140 0.000 1.123 243 W CA -0.873 56.399 57.345 -0.122 0.000 1.202 243 W CB 0.601 30.049 29.460 -0.020 0.000 1.251 243 W HN 0.385 nan 8.180 nan 0.000 0.511 244 I N 3.260 123.814 120.570 -0.027 0.000 2.569 244 I HA 0.281 4.449 4.170 -0.003 0.000 0.296 244 I C 0.306 176.393 176.117 -0.051 0.000 1.028 244 I CA -0.912 60.323 61.300 -0.107 0.000 1.082 244 I CB 2.255 40.043 38.000 -0.353 0.000 1.264 244 I HN 0.269 nan 8.210 nan 0.000 0.429 245 H N 3.277 122.383 119.070 0.061 0.000 2.615 245 H HA 0.237 4.792 4.556 -0.003 0.000 0.346 245 H C 0.851 176.234 175.328 0.091 0.000 1.200 245 H CA -0.571 55.532 56.048 0.091 0.000 1.264 245 H CB 2.732 32.562 29.762 0.114 0.000 1.699 245 H HN 0.512 nan 8.280 nan 0.000 0.567 246 V N -1.240 118.801 119.914 0.212 0.000 2.809 246 V HA 0.185 4.303 4.120 -0.003 0.000 0.256 246 V C 0.875 177.056 176.094 0.144 0.000 1.080 246 V CA 1.310 63.704 62.300 0.156 0.000 1.102 246 V CB -0.709 31.191 31.823 0.128 0.000 0.705 246 V HN 0.639 nan 8.190 nan 0.000 0.475 247 A N -0.389 122.523 122.820 0.153 0.000 2.532 247 A HA 0.887 5.205 4.320 -0.003 0.000 0.290 247 A C -3.128 174.516 177.584 0.099 0.000 1.143 247 A CA -2.120 49.981 52.037 0.107 0.000 0.728 247 A CB 1.056 20.104 19.000 0.081 0.000 1.317 247 A HN 0.172 nan 8.150 nan 0.000 0.414 248 P HA 0.287 nan 4.420 nan 0.000 0.269 248 P C -0.702 176.603 177.300 0.009 0.000 1.215 248 P CA 0.259 63.383 63.100 0.040 0.000 0.780 248 P CB 0.280 31.993 31.700 0.021 0.000 0.898 249 I N 1.181 121.746 120.570 -0.009 0.000 2.532 249 I HA 0.546 4.715 4.170 -0.003 0.000 0.292 249 I C 1.156 177.251 176.117 -0.036 0.000 1.014 249 I CA 0.454 61.724 61.300 -0.049 0.000 1.340 249 I CB 0.317 38.283 38.000 -0.056 0.000 1.422 249 I HN 0.595 nan 8.210 nan 0.000 0.528 250 G N 0.000 108.765 108.800 -0.058 0.000 5.446 250 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 250 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 250 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925