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 3gze_1_C DATA FIRST_RESID 38 DATA SEQUENCE WRGEVVHLSW SPRAFLLKNF LSDEECDYIV EKARPKMVKS SVVDNESGKS DATA SEQUENCE VDSEIRTSTG TWFAKGEDSV ISKIEKRVAQ VTMIPLENHE GLQVLHYHDG DATA SEQUENCE QKYEPHYDYF HDPVNAGPEH GGQRVVTMLM YLTTVEEGGE TVLPNAEQKV DATA SEQUENCE TGDGWSEcAK RGLAVKPIKG DALMFYSLKP DGSNDPASLH GScPTLKGDK DATA SEQUENCE 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 38 W HA 0.000 nan 4.660 nan 0.000 0.303 38 W C 0.000 176.540 176.519 0.035 0.000 1.175 38 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 38 W CB 0.000 29.437 29.460 -0.038 0.000 1.126 39 R N 4.468 124.540 120.500 -0.713 0.000 2.502 39 R HA 0.878 5.218 4.340 0.000 0.000 0.298 39 R C -0.402 175.147 176.300 -1.250 0.000 1.018 39 R CA -0.797 54.758 56.100 -0.909 0.000 0.899 39 R CB 1.680 31.747 30.300 -0.388 0.000 1.181 39 R HN 0.635 nan 8.270 nan 0.000 0.444 40 G N 1.037 108.778 108.800 -1.766 0.000 2.798 40 G HA2 0.216 4.176 3.960 0.000 0.000 0.286 40 G HA3 0.216 4.176 3.960 0.000 0.000 0.286 40 G C -1.204 173.502 174.900 -0.322 0.000 1.389 40 G CA -0.896 43.698 45.100 -0.844 0.000 0.894 40 G HN 0.650 nan 8.290 nan 0.000 0.488 41 E N 0.326 120.499 120.200 -0.046 0.000 2.491 41 E HA 0.167 4.517 4.350 0.000 0.000 0.250 41 E C -0.322 176.402 176.600 0.207 0.000 1.061 41 E CA -0.170 56.274 56.400 0.073 0.000 0.942 41 E CB 0.412 30.160 29.700 0.080 0.000 0.957 41 E HN 0.086 nan 8.360 nan 0.000 0.480 42 V N 4.184 124.212 119.914 0.189 0.000 3.109 42 V HA 0.363 4.483 4.120 0.000 0.000 0.317 42 V C -0.148 176.062 176.094 0.193 0.000 1.074 42 V CA -0.666 61.783 62.300 0.247 0.000 1.033 42 V CB 1.980 33.951 31.823 0.245 0.000 1.111 42 V HN 0.604 nan 8.190 nan 0.000 0.458 43 V N 1.979 122.016 119.914 0.204 0.000 2.610 43 V HA 0.225 4.345 4.120 0.000 0.000 0.288 43 V C -0.433 175.735 176.094 0.123 0.000 1.055 43 V CA -0.666 61.724 62.300 0.151 0.000 0.902 43 V CB 1.262 33.152 31.823 0.112 0.000 1.030 43 V HN 0.937 nan 8.190 nan 0.000 0.448 44 H N 5.411 124.492 119.070 0.018 0.000 2.955 44 H HA 0.284 4.840 4.556 0.000 0.000 0.290 44 H C 0.060 175.233 175.328 -0.259 0.000 1.047 44 H CA 0.389 56.335 56.048 -0.171 0.000 1.484 44 H CB 1.194 30.847 29.762 -0.181 0.000 1.501 44 H HN 0.633 nan 8.280 nan 0.000 0.521 45 L N 3.312 124.024 121.223 -0.851 0.000 2.286 45 L HA 0.095 4.435 4.340 0.000 0.000 0.203 45 L C 0.692 177.114 176.870 -0.747 0.000 1.068 45 L CA 0.343 54.830 54.840 -0.589 0.000 0.811 45 L CB 0.263 42.085 42.059 -0.396 0.000 0.989 45 L HN 0.428 nan 8.230 nan 0.000 0.467 46 S N -2.838 112.133 115.700 -1.216 0.000 2.543 46 S HA 0.210 4.680 4.470 0.000 0.000 0.274 46 S C -1.226 172.954 174.600 -0.700 0.000 1.149 46 S CA -0.719 57.054 58.200 -0.713 0.000 0.866 46 S CB 0.662 63.622 63.200 -0.401 0.000 1.111 46 S HN 0.227 nan 8.310 nan 0.000 0.457 47 W N 2.124 123.379 121.300 -0.076 0.000 2.762 47 W HA 0.372 5.032 4.660 0.000 0.000 0.265 47 W C 1.042 177.568 176.519 0.012 0.000 1.263 47 W CA -0.072 57.305 57.345 0.054 0.000 1.411 47 W CB 0.555 30.095 29.460 0.134 0.000 1.065 47 W HN 0.568 nan 8.180 nan 0.000 0.609 48 S N 1.671 117.487 115.700 0.194 0.000 2.664 48 S HA 0.319 4.790 4.470 0.000 0.000 0.262 48 S C -2.412 172.209 174.600 0.036 0.000 1.229 48 S CA -1.872 56.401 58.200 0.122 0.000 1.151 48 S CB 0.505 63.772 63.200 0.113 0.000 1.054 48 S HN -0.267 nan 8.310 nan 0.000 0.483 49 P HA 0.230 nan 4.420 nan 0.000 0.274 49 P C -0.817 176.517 177.300 0.057 0.000 1.256 49 P CA -0.569 62.579 63.100 0.080 0.000 0.795 49 P CB 0.566 32.306 31.700 0.066 0.000 1.038 50 R N 0.320 120.932 120.500 0.187 0.000 2.343 50 R HA 0.513 4.853 4.340 0.000 0.000 0.326 50 R C -0.118 176.276 176.300 0.157 0.000 1.055 50 R CA 0.084 56.307 56.100 0.206 0.000 0.961 50 R CB -0.135 30.416 30.300 0.419 0.000 0.978 50 R HN 0.535 nan 8.270 nan 0.000 0.443 51 A N 4.050 126.537 122.820 -0.555 0.000 2.488 51 A HA 0.671 4.991 4.320 0.000 0.000 0.295 51 A C -1.440 175.467 177.584 -1.129 0.000 1.045 51 A CA -0.699 51.061 52.037 -0.461 0.000 0.703 51 A CB 1.000 19.825 19.000 -0.292 0.000 1.271 51 A HN 0.525 nan 8.150 nan 0.000 0.400 52 F N 1.050 120.960 119.950 -0.067 0.000 2.569 52 F HA 0.631 5.158 4.527 0.000 0.000 0.312 52 F C -0.480 175.298 175.800 -0.038 0.000 1.109 52 F CA -0.782 57.174 58.000 -0.073 0.000 0.919 52 F CB 2.211 41.199 39.000 -0.021 0.000 1.211 52 F HN 0.432 nan 8.300 nan 0.000 0.446 53 L N 4.005 125.297 121.223 0.116 0.000 2.265 53 L HA 0.596 4.936 4.340 0.000 0.000 0.289 53 L C -1.282 175.677 176.870 0.149 0.000 1.033 53 L CA -0.474 54.432 54.840 0.109 0.000 0.814 53 L CB 0.658 42.774 42.059 0.095 0.000 1.203 53 L HN 0.437 nan 8.230 nan 0.000 0.423 54 L N 6.084 127.367 121.223 0.099 0.000 2.257 54 L HA 0.411 4.751 4.340 0.000 0.000 0.290 54 L C 0.067 177.086 176.870 0.247 0.000 1.044 54 L CA -0.161 54.782 54.840 0.172 0.000 0.810 54 L CB 0.626 42.584 42.059 -0.167 0.000 1.193 54 L HN 0.399 nan 8.230 nan 0.000 0.425 55 K N 2.850 123.474 120.400 0.374 0.000 2.276 55 K HA 0.178 4.498 4.320 0.000 0.000 0.283 55 K C 0.456 177.320 176.600 0.440 0.000 1.044 55 K CA -0.305 56.173 56.287 0.318 0.000 0.944 55 K CB 0.433 33.075 32.500 0.236 0.000 1.012 55 K HN 0.493 nan 8.250 nan 0.000 0.472 56 N N 1.272 120.166 118.700 0.322 0.000 2.735 56 N HA -0.231 4.509 4.740 0.000 0.000 0.248 56 N C 0.303 176.056 175.510 0.405 0.000 1.083 56 N CA 0.256 53.497 53.050 0.318 0.000 0.703 56 N CB -1.215 37.447 38.487 0.290 0.000 1.005 56 N HN 0.605 nan 8.380 nan 0.000 0.550 57 F N 0.169 120.142 119.950 0.038 0.000 2.126 57 F HA 0.061 4.588 4.527 0.000 0.000 0.299 57 F C 0.843 176.478 175.800 -0.276 0.000 1.096 57 F CA 1.405 59.132 58.000 -0.455 0.000 1.255 57 F CB 0.190 38.846 39.000 -0.574 0.000 0.997 57 F HN 0.150 nan 8.300 nan 0.000 0.479 58 L N -0.035 121.143 121.223 -0.075 0.000 2.334 58 L HA 0.321 4.661 4.340 0.000 0.000 0.273 58 L C 0.303 177.172 176.870 -0.002 0.000 1.013 58 L CA -1.031 53.744 54.840 -0.109 0.000 0.816 58 L CB 1.720 43.762 42.059 -0.028 0.000 1.278 58 L HN -0.053 nan 8.230 nan 0.000 0.431 59 S N -0.704 114.983 115.700 -0.021 0.000 2.601 59 S HA 0.127 4.597 4.470 0.000 0.000 0.271 59 S C 0.465 175.073 174.600 0.012 0.000 1.305 59 S CA -0.683 57.522 58.200 0.009 0.000 1.022 59 S CB 1.356 64.551 63.200 -0.008 0.000 0.940 59 S HN 0.598 nan 8.310 nan 0.000 0.525 60 D N 1.716 122.130 120.400 0.022 0.000 2.133 60 D HA -0.134 4.506 4.640 0.000 0.000 0.195 60 D C 1.724 178.030 176.300 0.010 0.000 0.997 60 D CA 1.901 55.913 54.000 0.021 0.000 0.840 60 D CB -0.380 40.432 40.800 0.019 0.000 0.947 60 D HN 0.798 nan 8.370 nan 0.000 0.452 61 E N 0.621 120.821 120.200 0.000 0.000 2.110 61 E HA -0.151 4.199 4.350 0.000 0.000 0.193 61 E C 2.042 178.645 176.600 0.005 0.000 0.988 61 E CA 0.956 57.354 56.400 -0.003 0.000 0.804 61 E CB -0.097 29.591 29.700 -0.021 0.000 0.745 61 E HN 0.452 nan 8.360 nan 0.000 0.458 62 E N -0.243 119.948 120.200 -0.015 0.000 2.072 62 E HA -0.149 4.201 4.350 0.000 0.000 0.191 62 E C 2.129 178.753 176.600 0.040 0.000 0.985 62 E CA 1.235 57.626 56.400 -0.015 0.000 0.801 62 E CB -0.154 29.508 29.700 -0.063 0.000 0.750 62 E HN 0.304 nan 8.360 nan 0.000 0.452 63 C N 1.478 120.792 119.300 0.024 0.000 2.432 63 C HA -0.111 4.349 4.460 0.000 0.000 0.277 63 C C 2.224 177.203 174.990 -0.017 0.000 1.249 63 C CA 0.486 59.518 59.018 0.023 0.000 1.725 63 C CB -0.779 26.984 27.740 0.038 0.000 2.028 63 C HN 0.428 nan 8.230 nan 0.000 0.477 64 D N -0.399 119.989 120.400 -0.019 0.000 2.123 64 D HA -0.168 4.472 4.640 0.000 0.000 0.196 64 D C 1.713 177.974 176.300 -0.065 0.000 0.992 64 D CA 1.419 55.380 54.000 -0.065 0.000 0.833 64 D CB -0.586 40.193 40.800 -0.035 0.000 0.954 64 D HN 0.693 nan 8.370 nan 0.000 0.455 65 Y N 1.094 121.323 120.300 -0.119 0.000 2.181 65 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 65 Y C 2.219 178.028 175.900 -0.152 0.000 1.146 65 Y CA 1.299 59.322 58.100 -0.127 0.000 1.164 65 Y CB -0.237 38.155 38.460 -0.113 0.000 0.982 65 Y HN -0.092 nan 8.280 nan 0.000 0.515 66 I N -1.065 119.503 120.570 -0.004 0.000 2.286 66 I HA -0.285 3.885 4.170 0.000 0.000 0.248 66 I C 2.139 178.170 176.117 -0.143 0.000 1.115 66 I CA 1.033 62.294 61.300 -0.064 0.000 1.392 66 I CB -0.415 37.621 38.000 0.059 0.000 1.065 66 I HN 0.113 nan 8.210 nan 0.000 0.418 67 V N 0.393 120.147 119.914 -0.267 0.000 2.307 67 V HA -0.207 3.913 4.120 0.000 0.000 0.245 67 V C 2.503 178.279 176.094 -0.529 0.000 1.045 67 V CA 1.633 63.577 62.300 -0.592 0.000 1.024 67 V CB -0.594 30.692 31.823 -0.895 0.000 0.651 67 V HN 0.358 nan 8.190 nan 0.000 0.449 68 E N 0.368 120.326 120.200 -0.403 0.000 2.085 68 E HA -0.253 4.097 4.350 0.000 0.000 0.194 68 E C 2.194 178.631 176.600 -0.271 0.000 0.994 68 E CA 1.425 57.631 56.400 -0.324 0.000 0.801 68 E CB -0.336 29.196 29.700 -0.280 0.000 0.743 68 E HN 0.572 nan 8.360 nan 0.000 0.453 69 K N 0.365 120.562 120.400 -0.338 0.000 2.147 69 K HA -0.077 4.243 4.320 0.000 0.000 0.205 69 K C 1.953 178.602 176.600 0.081 0.000 1.049 69 K CA 1.155 57.289 56.287 -0.255 0.000 0.936 69 K CB 0.013 32.188 32.500 -0.541 0.000 0.722 69 K HN 0.068 nan 8.250 nan 0.000 0.446 70 A N 1.124 124.025 122.820 0.135 0.000 1.930 70 A HA -0.051 4.270 4.320 0.000 0.000 0.215 70 A C 1.965 179.618 177.584 0.115 0.000 1.176 70 A CA 0.696 52.879 52.037 0.242 0.000 0.632 70 A CB -0.346 18.792 19.000 0.230 0.000 0.819 70 A HN 0.262 nan 8.150 nan 0.000 0.445 71 R N -0.201 120.304 120.500 0.009 0.000 2.162 71 R HA -0.189 4.151 4.340 0.000 0.000 0.245 71 R C -0.796 175.557 176.300 0.088 0.000 1.129 71 R CA 2.245 58.380 56.100 0.059 0.000 0.940 71 R CB -1.725 28.541 30.300 -0.057 0.000 0.875 71 R HN 0.396 nan 8.270 nan 0.000 0.437 72 P HA -0.077 nan 4.420 nan 0.000 0.234 72 P C 0.089 177.419 177.300 0.050 0.000 1.167 72 P CA 1.342 64.469 63.100 0.045 0.000 0.763 72 P CB 0.110 31.828 31.700 0.029 0.000 0.835 73 K N -2.042 118.391 120.400 0.055 0.000 2.374 73 K HA 0.211 4.531 4.320 0.000 0.000 0.202 73 K C 0.420 177.028 176.600 0.014 0.000 1.040 73 K CA -0.131 56.175 56.287 0.032 0.000 1.085 73 K CB 0.191 32.702 32.500 0.017 0.000 0.873 73 K HN 0.042 nan 8.250 nan 0.000 0.539 74 M N 2.531 122.152 119.600 0.034 0.000 2.246 74 M HA 0.072 4.552 4.480 0.000 0.000 0.350 74 M C 0.166 176.459 176.300 -0.012 0.000 1.406 74 M CA 0.228 55.534 55.300 0.009 0.000 1.089 74 M CB 0.009 32.645 32.600 0.060 0.000 1.782 74 M HN -0.103 nan 8.290 nan 0.000 0.457 75 V N 1.079 120.968 119.914 -0.041 0.000 3.141 75 V HA 0.620 4.740 4.120 0.000 0.000 0.312 75 V C -0.195 175.854 176.094 -0.074 0.000 1.157 75 V CA -1.447 60.830 62.300 -0.038 0.000 1.041 75 V CB 1.997 33.812 31.823 -0.013 0.000 1.071 75 V HN 0.832 nan 8.190 nan 0.000 0.441 76 K N 1.308 121.665 120.400 -0.071 0.000 2.382 76 K HA 0.315 4.635 4.320 0.000 0.000 0.275 76 K C 0.274 176.810 176.600 -0.107 0.000 1.009 76 K CA -0.024 56.200 56.287 -0.104 0.000 0.970 76 K CB 0.623 33.071 32.500 -0.086 0.000 0.934 76 K HN 0.926 nan 8.250 nan 0.000 0.479 77 S N 1.397 116.999 115.700 -0.164 0.000 2.600 77 S HA 0.167 4.637 4.470 0.000 0.000 0.265 77 S C -0.383 174.137 174.600 -0.133 0.000 1.325 77 S CA -0.693 57.409 58.200 -0.164 0.000 1.002 77 S CB 1.089 64.129 63.200 -0.267 0.000 0.921 77 S HN 0.748 nan 8.310 nan 0.000 0.554 78 S N -0.447 115.197 115.700 -0.094 0.000 2.595 78 S HA 0.815 5.285 4.470 0.000 0.000 0.281 78 S C -0.581 173.978 174.600 -0.068 0.000 1.117 78 S CA -0.839 57.321 58.200 -0.067 0.000 0.873 78 S CB 1.179 64.373 63.200 -0.010 0.000 1.108 78 S HN 0.965 nan 8.310 nan 0.000 0.477 79 V N -0.931 118.952 119.914 -0.051 0.000 3.126 79 V HA 0.956 5.076 4.120 0.000 0.000 0.314 79 V C -0.160 175.945 176.094 0.020 0.000 1.138 79 V CA -0.767 61.524 62.300 -0.015 0.000 1.034 79 V CB 1.266 33.081 31.823 -0.014 0.000 1.075 79 V HN 1.446 nan 8.190 nan 0.000 0.442 80 V N -0.330 119.618 119.914 0.057 0.000 2.472 80 V HA 0.508 4.628 4.120 0.000 0.000 0.290 80 V C 0.133 176.274 176.094 0.077 0.000 1.037 80 V CA -0.366 61.965 62.300 0.053 0.000 0.908 80 V CB 1.263 33.113 31.823 0.044 0.000 0.985 80 V HN 1.104 nan 8.190 nan 0.000 0.454 81 D N 3.674 124.102 120.400 0.047 0.000 2.424 81 D HA 0.012 4.652 4.640 0.000 0.000 0.244 81 D C 0.694 177.048 176.300 0.091 0.000 1.134 81 D CA -0.088 53.946 54.000 0.057 0.000 0.881 81 D CB 1.098 41.916 40.800 0.030 0.000 1.191 81 D HN 0.661 nan 8.370 nan 0.000 0.445 82 N N 2.653 121.423 118.700 0.117 0.000 2.289 82 N HA -0.154 4.586 4.740 0.000 0.000 0.184 82 N C 1.045 176.636 175.510 0.134 0.000 1.016 82 N CA 1.042 54.194 53.050 0.170 0.000 0.872 82 N CB 0.134 38.697 38.487 0.127 0.000 0.973 82 N HN 0.515 nan 8.380 nan 0.000 0.433 83 E N -0.796 119.452 120.200 0.079 0.000 2.099 83 E HA 0.073 4.423 4.350 0.000 0.000 0.191 83 E C 1.854 178.477 176.600 0.038 0.000 0.962 83 E CA 0.769 57.202 56.400 0.055 0.000 0.826 83 E CB -0.008 29.714 29.700 0.037 0.000 0.788 83 E HN 0.338 nan 8.360 nan 0.000 0.461 84 S N -1.946 113.769 115.700 0.024 0.000 2.506 84 S HA 0.273 4.743 4.470 0.000 0.000 0.219 84 S C 1.703 176.288 174.600 -0.025 0.000 1.031 84 S CA 0.536 58.736 58.200 0.001 0.000 0.911 84 S CB 0.751 63.949 63.200 -0.002 0.000 0.812 84 S HN 0.312 nan 8.310 nan 0.000 0.497 85 G N 1.658 110.442 108.800 -0.027 0.000 2.179 85 G HA2 -0.311 3.650 3.960 0.000 0.000 0.260 85 G HA3 -0.311 3.650 3.960 0.000 0.000 0.260 85 G C -0.028 174.818 174.900 -0.091 0.000 0.977 85 G CA 0.475 45.523 45.100 -0.086 0.000 0.641 85 G HN 0.766 nan 8.290 nan 0.000 0.533 86 K N 1.153 121.523 120.400 -0.049 0.000 2.350 86 K HA 0.451 4.771 4.320 0.000 0.000 0.279 86 K C 0.413 176.995 176.600 -0.031 0.000 1.027 86 K CA -0.084 56.177 56.287 -0.043 0.000 0.969 86 K CB 0.257 32.741 32.500 -0.026 0.000 0.954 86 K HN 0.080 nan 8.250 nan 0.000 0.474 87 S N 2.404 118.083 115.700 -0.035 0.000 2.510 87 S HA 0.188 4.658 4.470 0.000 0.000 0.279 87 S C -0.644 173.948 174.600 -0.013 0.000 1.284 87 S CA -0.740 57.449 58.200 -0.019 0.000 1.059 87 S CB 0.411 63.601 63.200 -0.017 0.000 0.901 87 S HN 0.449 nan 8.310 nan 0.000 0.491 88 V N 1.114 121.022 119.914 -0.010 0.000 2.971 88 V HA 0.594 4.714 4.120 0.000 0.000 0.309 88 V C -0.663 175.417 176.094 -0.023 0.000 1.130 88 V CA -1.307 60.986 62.300 -0.012 0.000 0.964 88 V CB 1.990 33.809 31.823 -0.006 0.000 1.029 88 V HN 0.567 nan 8.190 nan 0.000 0.427 89 D N 1.742 122.127 120.400 -0.026 0.000 2.389 89 D HA 0.576 5.216 4.640 0.000 0.000 0.247 89 D C -0.271 176.006 176.300 -0.037 0.000 1.128 89 D CA 0.926 54.904 54.000 -0.038 0.000 0.884 89 D CB 1.517 42.298 40.800 -0.031 0.000 1.194 89 D HN 1.007 nan 8.370 nan 0.000 0.441 90 S N 2.095 117.763 115.700 -0.053 0.000 2.543 90 S HA 0.109 4.579 4.470 0.000 0.000 0.271 90 S C 0.450 175.020 174.600 -0.049 0.000 1.148 90 S CA -0.708 57.466 58.200 -0.043 0.000 0.914 90 S CB 1.509 64.685 63.200 -0.040 0.000 1.096 90 S HN 0.511 nan 8.310 nan 0.000 0.471 91 E N 2.382 122.565 120.200 -0.027 0.000 2.338 91 E HA -0.126 4.224 4.350 0.000 0.000 0.197 91 E C 1.427 178.019 176.600 -0.013 0.000 1.007 91 E CA 1.535 57.923 56.400 -0.021 0.000 0.849 91 E CB -0.122 29.572 29.700 -0.010 0.000 0.774 91 E HN 0.756 nan 8.360 nan 0.000 0.506 92 I N -1.454 119.113 120.570 -0.005 0.000 3.251 92 I HA 0.122 4.292 4.170 0.000 0.000 0.277 92 I C 0.955 177.097 176.117 0.042 0.000 1.268 92 I CA 0.495 61.818 61.300 0.038 0.000 1.449 92 I CB 0.113 38.154 38.000 0.069 0.000 1.083 92 I HN -0.153 nan 8.210 nan 0.000 0.464 93 R N 0.995 121.437 120.500 -0.096 0.000 2.521 93 R HA 0.379 4.719 4.340 0.000 0.000 0.295 93 R C -0.258 175.907 176.300 -0.225 0.000 1.183 93 R CA 0.407 56.329 56.100 -0.296 0.000 0.957 93 R CB 0.790 30.659 30.300 -0.720 0.000 1.171 93 R HN 0.353 nan 8.270 nan 0.000 0.494 94 T N -1.251 113.217 114.554 -0.143 0.000 3.132 94 T HA 0.107 4.457 4.350 0.000 0.000 0.274 94 T C 0.672 175.255 174.700 -0.195 0.000 1.011 94 T CA -0.184 61.842 62.100 -0.124 0.000 0.899 94 T CB 0.163 69.003 68.868 -0.048 0.000 1.089 94 T HN 0.408 nan 8.240 nan 0.000 0.543 95 S N 2.154 117.648 115.700 -0.343 0.000 2.596 95 S HA 0.468 4.938 4.470 0.000 0.000 0.260 95 S C 0.536 174.877 174.600 -0.431 0.000 1.336 95 S CA -0.322 57.521 58.200 -0.596 0.000 0.993 95 S CB 0.566 63.055 63.200 -1.186 0.000 0.923 95 S HN 0.645 nan 8.310 nan 0.000 0.567 96 T N -2.413 111.869 114.554 -0.454 0.000 2.948 96 T HA 0.835 5.185 4.350 0.000 0.000 0.285 96 T C 0.186 174.697 174.700 -0.315 0.000 1.019 96 T CA -0.326 61.587 62.100 -0.312 0.000 1.013 96 T CB 1.203 69.934 68.868 -0.228 0.000 1.117 96 T HN 1.327 nan 8.240 nan 0.000 0.533 97 G N -0.942 107.724 108.800 -0.224 0.000 2.576 97 G HA2 0.580 4.540 3.960 0.000 0.000 0.290 97 G HA3 0.580 4.540 3.960 0.000 0.000 0.290 97 G C -1.215 173.552 174.900 -0.221 0.000 1.442 97 G CA -0.406 44.546 45.100 -0.247 0.000 0.792 97 G HN 0.921 nan 8.290 nan 0.000 0.491 98 T N -1.298 113.055 114.554 -0.336 0.000 2.787 98 T HA 0.676 5.026 4.350 0.000 0.000 0.297 98 T C -1.986 172.324 174.700 -0.650 0.000 1.221 98 T CA -0.528 61.349 62.100 -0.371 0.000 1.006 98 T CB 1.248 69.928 68.868 -0.313 0.000 1.328 98 T HN 0.488 nan 8.240 nan 0.000 0.509 99 W N 1.130 122.223 121.300 -0.344 0.000 2.736 99 W HA 0.728 5.389 4.660 0.000 0.000 0.335 99 W C -1.307 174.935 176.519 -0.462 0.000 1.059 99 W CA -0.751 56.423 57.345 -0.285 0.000 1.226 99 W CB 1.268 30.686 29.460 -0.070 0.000 1.416 99 W HN 0.377 nan 8.180 nan 0.000 0.505 100 F N 2.459 122.604 119.950 0.325 0.000 2.427 100 F HA 0.622 5.150 4.527 0.000 0.000 0.348 100 F C 0.728 176.664 175.800 0.225 0.000 1.125 100 F CA -1.439 56.691 58.000 0.217 0.000 0.989 100 F CB 0.609 39.694 39.000 0.141 0.000 1.165 100 F HN 0.403 nan 8.300 nan 0.000 0.442 101 A N 3.665 126.694 122.820 0.348 0.000 2.466 101 A HA 0.300 4.620 4.320 0.000 0.000 0.238 101 A C 0.264 177.968 177.584 0.201 0.000 1.074 101 A CA -0.499 51.673 52.037 0.225 0.000 0.774 101 A CB 0.136 19.227 19.000 0.151 0.000 1.015 101 A HN 0.767 nan 8.150 nan 0.000 0.498 102 K N 0.475 120.965 120.400 0.151 0.000 2.368 102 K HA 0.413 4.733 4.320 0.000 0.000 0.282 102 K C 1.120 177.769 176.600 0.082 0.000 1.035 102 K CA 0.932 57.290 56.287 0.118 0.000 0.973 102 K CB 0.454 33.012 32.500 0.097 0.000 0.957 102 K HN 1.400 nan 8.250 nan 0.000 0.474 103 G N 2.334 111.173 108.800 0.064 0.000 2.162 103 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 103 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 103 G C 0.308 175.230 174.900 0.037 0.000 0.976 103 G CA 0.216 45.339 45.100 0.037 0.000 0.655 103 G HN 0.730 nan 8.290 nan 0.000 0.533 104 E N 0.525 120.760 120.200 0.058 0.000 2.368 104 E HA 0.281 4.631 4.350 0.000 0.000 0.188 104 E C -0.022 176.599 176.600 0.034 0.000 1.061 104 E CA 0.253 56.686 56.400 0.055 0.000 0.933 104 E CB 0.412 30.165 29.700 0.087 0.000 1.091 104 E HN 0.457 nan 8.360 nan 0.000 0.458 105 D N -0.693 119.715 120.400 0.013 0.000 2.711 105 D HA -0.040 4.600 4.640 0.000 0.000 0.204 105 D C 0.377 176.656 176.300 -0.035 0.000 1.257 105 D CA -0.021 53.976 54.000 -0.006 0.000 0.808 105 D CB 1.054 41.843 40.800 -0.018 0.000 1.780 105 D HN 0.007 nan 8.370 nan 0.000 0.537 106 S N 1.472 117.138 115.700 -0.056 0.000 2.489 106 S HA -0.034 4.436 4.470 0.000 0.000 0.228 106 S C 1.854 176.372 174.600 -0.136 0.000 0.995 106 S CA 0.674 58.826 58.200 -0.080 0.000 0.934 106 S CB 0.156 63.315 63.200 -0.069 0.000 0.771 106 S HN 0.302 nan 8.310 nan 0.000 0.522 107 V N 1.849 121.630 119.914 -0.221 0.000 2.407 107 V HA 0.033 4.153 4.120 0.000 0.000 0.245 107 V C 2.294 178.270 176.094 -0.197 0.000 1.041 107 V CA 1.379 63.479 62.300 -0.333 0.000 1.040 107 V CB -0.501 30.838 31.823 -0.806 0.000 0.671 107 V HN 0.486 nan 8.190 nan 0.000 0.455 108 I N -0.495 120.001 120.570 -0.124 0.000 2.439 108 I HA -0.147 4.023 4.170 0.000 0.000 0.251 108 I C 2.456 178.554 176.117 -0.032 0.000 1.139 108 I CA 1.003 62.271 61.300 -0.054 0.000 1.438 108 I CB -0.174 37.804 38.000 -0.036 0.000 1.085 108 I HN 0.234 nan 8.210 nan 0.000 0.427 109 S N 0.502 116.177 115.700 -0.042 0.000 2.402 109 S HA -0.122 4.348 4.470 0.000 0.000 0.229 109 S C 1.945 176.524 174.600 -0.037 0.000 1.021 109 S CA 1.114 59.299 58.200 -0.026 0.000 0.974 109 S CB -0.035 63.150 63.200 -0.025 0.000 0.800 109 S HN 0.355 nan 8.310 nan 0.000 0.484 110 K N 0.663 121.026 120.400 -0.061 0.000 2.103 110 K HA 0.086 4.406 4.320 0.000 0.000 0.204 110 K C 1.870 178.425 176.600 -0.074 0.000 1.052 110 K CA 0.887 57.134 56.287 -0.067 0.000 0.945 110 K CB -0.197 32.250 32.500 -0.088 0.000 0.722 110 K HN 0.336 nan 8.250 nan 0.000 0.443 111 I N 1.158 121.679 120.570 -0.081 0.000 2.202 111 I HA -0.257 3.913 4.170 0.000 0.000 0.242 111 I C 2.074 178.187 176.117 -0.007 0.000 1.091 111 I CA 1.324 62.572 61.300 -0.087 0.000 1.368 111 I CB -0.218 37.743 38.000 -0.064 0.000 1.058 111 I HN 0.184 nan 8.210 nan 0.000 0.410 112 E N 0.988 121.199 120.200 0.017 0.000 2.086 112 E HA -0.295 4.055 4.350 0.000 0.000 0.200 112 E C 2.153 178.772 176.600 0.031 0.000 1.012 112 E CA 1.621 58.050 56.400 0.049 0.000 0.812 112 E CB -0.069 29.649 29.700 0.030 0.000 0.743 112 E HN 0.418 nan 8.360 nan 0.000 0.453 113 K N 0.160 120.561 120.400 0.001 0.000 2.148 113 K HA -0.105 4.215 4.320 0.000 0.000 0.204 113 K C 2.221 178.849 176.600 0.046 0.000 1.050 113 K CA 0.688 56.975 56.287 0.001 0.000 0.942 113 K CB -0.060 32.435 32.500 -0.009 0.000 0.724 113 K HN -0.010 nan 8.250 nan 0.000 0.446 114 R N 0.931 121.455 120.500 0.041 0.000 2.092 114 R HA -0.097 4.243 4.340 0.000 0.000 0.231 114 R C 1.916 178.361 176.300 0.242 0.000 1.119 114 R CA 1.039 57.185 56.100 0.076 0.000 0.970 114 R CB -0.015 30.193 30.300 -0.153 0.000 0.864 114 R HN -0.016 nan 8.270 nan 0.000 0.440 115 V N 0.944 121.014 119.914 0.259 0.000 2.427 115 V HA -0.155 3.965 4.120 0.000 0.000 0.248 115 V C 2.466 178.703 176.094 0.237 0.000 1.051 115 V CA 1.711 64.166 62.300 0.258 0.000 1.048 115 V CB -0.561 31.384 31.823 0.204 0.000 0.666 115 V HN 0.485 nan 8.190 nan 0.000 0.456 116 A N -0.232 122.725 122.820 0.227 0.000 1.877 116 A HA -0.295 4.025 4.320 0.000 0.000 0.216 116 A C 2.285 179.955 177.584 0.145 0.000 1.186 116 A CA 2.017 54.166 52.037 0.188 0.000 0.620 116 A CB -0.582 18.415 19.000 -0.006 0.000 0.822 116 A HN 0.599 nan 8.150 nan 0.000 0.443 117 Q N 0.337 120.216 119.800 0.132 0.000 2.045 117 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 117 Q C 1.989 178.079 176.000 0.151 0.000 0.991 117 Q CA 3.193 59.077 55.803 0.136 0.000 0.851 117 Q CB -0.410 28.422 28.738 0.155 0.000 0.911 117 Q HN 0.697 nan 8.270 nan 0.000 0.418 118 V N -1.485 118.530 119.914 0.170 0.000 2.649 118 V HA -0.064 4.056 4.120 0.000 0.000 0.248 118 V C 2.234 178.358 176.094 0.049 0.000 1.054 118 V CA 1.684 64.066 62.300 0.136 0.000 1.073 118 V CB -1.065 30.842 31.823 0.140 0.000 0.699 118 V HN 0.548 nan 8.190 nan 0.000 0.463 119 T N -3.353 111.221 114.554 0.034 0.000 3.054 119 T HA 0.148 4.498 4.350 0.000 0.000 0.259 119 T C 1.176 175.911 174.700 0.058 0.000 1.092 119 T CA 0.773 62.867 62.100 -0.010 0.000 1.121 119 T CB -0.442 68.385 68.868 -0.069 0.000 0.912 119 T HN 0.448 nan 8.240 nan 0.000 0.489 120 M N 0.035 119.688 119.600 0.089 0.000 2.732 120 M HA -0.109 4.371 4.480 0.000 0.000 0.207 120 M C -1.056 175.309 176.300 0.109 0.000 0.513 120 M CA 0.352 55.709 55.300 0.095 0.000 0.652 120 M CB -1.766 30.884 32.600 0.084 0.000 2.410 120 M HN 0.416 nan 8.290 nan 0.000 0.660 121 I N 0.705 121.362 120.570 0.145 0.000 2.466 121 I HA 0.478 4.648 4.170 0.000 0.000 0.289 121 I C -1.922 174.352 176.117 0.262 0.000 1.026 121 I CA -2.048 59.361 61.300 0.182 0.000 1.078 121 I CB 2.185 40.275 38.000 0.150 0.000 1.249 121 I HN -0.165 nan 8.210 nan 0.000 0.429 122 P HA 0.134 nan 4.420 nan 0.000 0.272 122 P C 0.875 178.171 177.300 -0.006 0.000 1.223 122 P CA -0.282 62.861 63.100 0.073 0.000 0.784 122 P CB 1.241 32.975 31.700 0.057 0.000 0.923 123 L N 0.849 121.940 121.223 -0.218 0.000 2.197 123 L HA -0.244 4.096 4.340 0.000 0.000 0.215 123 L C 2.113 178.911 176.870 -0.120 0.000 1.095 123 L CA 1.699 56.287 54.840 -0.420 0.000 0.764 123 L CB -0.642 41.274 42.059 -0.239 0.000 0.897 123 L HN 0.381 nan 8.230 nan 0.000 0.436 124 E N -0.304 119.898 120.200 0.003 0.000 2.204 124 E HA -0.143 4.207 4.350 0.000 0.000 0.194 124 E C 1.483 178.156 176.600 0.123 0.000 0.989 124 E CA 0.754 57.188 56.400 0.055 0.000 0.824 124 E CB -0.123 29.603 29.700 0.043 0.000 0.756 124 E HN 0.423 nan 8.360 nan 0.000 0.477 125 N N -0.287 118.550 118.700 0.229 0.000 2.336 125 N HA -0.005 4.735 4.740 0.000 0.000 0.189 125 N C -0.501 175.226 175.510 0.362 0.000 1.113 125 N CA 0.234 53.447 53.050 0.272 0.000 0.858 125 N CB 0.168 38.814 38.487 0.266 0.000 0.970 125 N HN 0.306 nan 8.380 nan 0.000 0.471 126 H N 0.760 119.920 119.070 0.150 0.000 2.489 126 H HA 0.199 4.755 4.556 0.000 0.000 0.322 126 H C 0.046 175.500 175.328 0.210 0.000 1.091 126 H CA -0.478 55.684 56.048 0.191 0.000 1.291 126 H CB 1.333 31.173 29.762 0.131 0.000 1.436 126 H HN 0.132 nan 8.280 nan 0.000 0.480 127 E N 1.494 121.934 120.200 0.400 0.000 2.391 127 E HA 0.113 4.463 4.350 0.000 0.000 0.255 127 E C 0.659 177.483 176.600 0.374 0.000 1.187 127 E CA -0.623 56.000 56.400 0.371 0.000 0.941 127 E CB 0.695 30.711 29.700 0.527 0.000 1.010 127 E HN 0.644 nan 8.360 nan 0.000 0.458 128 G N 0.509 109.522 108.800 0.355 0.000 2.554 128 G HA2 0.137 4.097 3.960 0.000 0.000 0.238 128 G HA3 0.137 4.097 3.960 0.000 0.000 0.238 128 G C -0.435 174.796 174.900 0.551 0.000 1.259 128 G CA -0.575 44.774 45.100 0.413 0.000 0.843 128 G HN 0.283 nan 8.290 nan 0.000 0.582 129 L N 0.540 122.006 121.223 0.404 0.000 2.562 129 L HA 0.179 4.519 4.340 0.000 0.000 0.271 129 L C 0.639 177.594 176.870 0.142 0.000 1.167 129 L CA 0.148 55.148 54.840 0.268 0.000 0.917 129 L CB 0.671 42.909 42.059 0.299 0.000 1.187 129 L HN 0.615 nan 8.230 nan 0.000 0.482 130 Q N 3.868 123.565 119.800 -0.172 0.000 2.296 130 Q HA 0.520 4.860 4.340 0.000 0.000 0.257 130 Q C -1.431 174.346 176.000 -0.370 0.000 0.942 130 Q CA -0.411 55.006 55.803 -0.644 0.000 0.939 130 Q CB 1.192 29.417 28.738 -0.854 0.000 1.198 130 Q HN 0.520 nan 8.270 nan 0.000 0.429 131 V N 5.999 125.708 119.914 -0.343 0.000 2.459 131 V HA 0.553 4.673 4.120 0.000 0.000 0.295 131 V C -0.347 175.665 176.094 -0.137 0.000 1.029 131 V CA -0.727 61.506 62.300 -0.111 0.000 0.874 131 V CB 1.337 33.187 31.823 0.044 0.000 0.985 131 V HN 0.777 nan 8.190 nan 0.000 0.438 132 L N 3.935 125.133 121.223 -0.043 0.000 2.388 132 L HA 0.620 4.960 4.340 0.000 0.000 0.264 132 L C -0.687 176.058 176.870 -0.208 0.000 0.998 132 L CA -0.562 54.172 54.840 -0.177 0.000 0.817 132 L CB 2.331 44.281 42.059 -0.180 0.000 1.338 132 L HN 0.715 nan 8.230 nan 0.000 0.414 133 H N 2.094 120.765 119.070 -0.665 0.000 2.689 133 H HA 0.473 5.029 4.556 0.000 0.000 0.346 133 H C -1.860 173.023 175.328 -0.741 0.000 1.037 133 H CA -0.555 54.899 56.048 -0.991 0.000 1.234 133 H CB 1.518 30.308 29.762 -1.619 0.000 1.572 133 H HN 0.519 nan 8.280 nan 0.000 0.524 134 Y N 4.538 124.517 120.300 -0.535 0.000 2.376 134 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 134 Y C -0.000 175.668 175.900 -0.387 0.000 0.965 134 Y CA -0.863 56.973 58.100 -0.439 0.000 1.078 134 Y CB 1.531 39.895 38.460 -0.161 0.000 1.193 134 Y HN 0.657 nan 8.280 nan 0.000 0.452 135 H N -0.800 118.108 119.070 -0.269 0.000 3.016 135 H HA 0.383 4.939 4.556 0.000 0.000 0.362 135 H C -1.247 174.030 175.328 -0.086 0.000 1.233 135 H CA -1.481 54.487 56.048 -0.135 0.000 1.124 135 H CB 2.076 31.770 29.762 -0.113 0.000 1.850 135 H HN 0.625 nan 8.280 nan 0.000 0.549 136 D N 1.109 121.527 120.400 0.029 0.000 2.699 136 D HA -0.180 4.460 4.640 0.000 0.000 0.239 136 D C 1.252 177.536 176.300 -0.027 0.000 1.136 136 D CA 1.952 55.908 54.000 -0.074 0.000 0.668 136 D CB -1.574 39.069 40.800 -0.261 0.000 1.060 136 D HN 1.195 nan 8.370 nan 0.000 0.429 137 G N -0.510 108.297 108.800 0.011 0.000 2.213 137 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 137 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 137 G C 0.315 175.240 174.900 0.042 0.000 0.992 137 G CA 0.244 45.354 45.100 0.016 0.000 0.632 137 G HN 0.477 nan 8.290 nan 0.000 0.511 138 Q N 0.863 120.705 119.800 0.071 0.000 2.395 138 Q HA 0.467 4.807 4.340 0.000 0.000 0.271 138 Q C 0.548 176.672 176.000 0.206 0.000 1.026 138 Q CA 1.094 56.965 55.803 0.114 0.000 0.900 138 Q CB 0.553 29.344 28.738 0.088 0.000 1.266 138 Q HN 0.739 nan 8.270 nan 0.000 0.430 139 K N 0.264 120.810 120.400 0.243 0.000 2.556 139 K HA 0.430 4.750 4.320 0.000 0.000 0.289 139 K C -1.836 174.980 176.600 0.359 0.000 1.040 139 K CA -0.944 55.485 56.287 0.237 0.000 0.894 139 K CB 1.190 33.758 32.500 0.113 0.000 1.547 139 K HN 0.440 nan 8.250 nan 0.000 0.417 140 Y N 1.676 122.085 120.300 0.181 0.000 2.333 140 Y HA 0.282 4.832 4.550 0.000 0.000 0.324 140 Y C -0.918 175.039 175.900 0.096 0.000 1.033 140 Y CA -1.331 56.858 58.100 0.149 0.000 1.224 140 Y CB 1.248 39.849 38.460 0.235 0.000 1.120 140 Y HN 0.647 nan 8.280 nan 0.000 0.457 141 E N 6.012 126.416 120.200 0.340 0.000 2.436 141 E HA 0.106 4.456 4.350 0.000 0.000 0.262 141 E C -2.462 174.154 176.600 0.026 0.000 1.063 141 E CA -1.629 54.846 56.400 0.124 0.000 0.944 141 E CB 0.216 29.970 29.700 0.089 0.000 0.950 141 E HN 0.385 nan 8.360 nan 0.000 0.444 142 P HA -0.009 nan 4.420 nan 0.000 0.264 142 P C -0.437 176.625 177.300 -0.397 0.000 1.193 142 P CA 0.866 63.776 63.100 -0.317 0.000 0.763 142 P CB 0.347 31.878 31.700 -0.282 0.000 0.810 143 H N 1.145 119.780 119.070 -0.725 0.000 2.960 143 H HA 0.387 4.943 4.556 0.000 0.000 0.323 143 H C -1.325 173.459 175.328 -0.907 0.000 1.326 143 H CA -0.798 54.829 56.048 -0.700 0.000 1.124 143 H CB 0.330 29.773 29.762 -0.531 0.000 1.853 143 H HN 0.240 nan 8.280 nan 0.000 0.536 144 Y N 0.009 120.096 120.300 -0.355 0.000 2.387 144 Y HA 0.175 4.725 4.550 0.000 0.000 0.330 144 Y C 0.843 176.550 175.900 -0.322 0.000 1.133 144 Y CA -0.606 57.192 58.100 -0.503 0.000 1.152 144 Y CB 1.194 39.114 38.460 -0.901 0.000 1.215 144 Y HN 0.567 nan 8.280 nan 0.000 0.466 145 D N 0.360 120.759 120.400 -0.002 0.000 2.289 145 D HA -0.080 4.561 4.640 0.000 0.000 0.207 145 D C -0.066 175.952 176.300 -0.470 0.000 0.966 145 D CA 0.717 54.658 54.000 -0.097 0.000 0.868 145 D CB -0.130 40.766 40.800 0.160 0.000 0.943 145 D HN 0.525 nan 8.370 nan 0.000 0.514 146 Y N -0.250 119.909 120.300 -0.235 0.000 2.411 146 Y HA 0.362 4.912 4.550 0.000 0.000 0.333 146 Y C -0.003 175.551 175.900 -0.578 0.000 1.186 146 Y CA -1.381 56.489 58.100 -0.385 0.000 1.381 146 Y CB -0.014 38.352 38.460 -0.157 0.000 1.273 146 Y HN -0.344 nan 8.280 nan 0.000 0.546 147 F N 2.499 122.399 119.950 -0.084 0.000 2.382 147 F HA 0.215 4.742 4.527 0.000 0.000 0.331 147 F C 1.175 176.832 175.800 -0.238 0.000 1.121 147 F CA -0.417 57.425 58.000 -0.263 0.000 1.183 147 F CB 0.606 39.547 39.000 -0.098 0.000 1.207 147 F HN 0.653 nan 8.300 nan 0.000 0.555 148 H N -0.709 118.567 119.070 0.344 0.000 2.885 148 H HA 0.118 4.674 4.556 0.000 0.000 0.260 148 H C -0.214 175.206 175.328 0.152 0.000 0.985 148 H CA 0.125 56.307 56.048 0.223 0.000 1.210 148 H CB -0.143 29.731 29.762 0.186 0.000 1.466 148 H HN 0.615 nan 8.280 nan 0.000 0.493 149 D N 1.894 122.420 120.400 0.210 0.000 2.312 149 D HA 0.079 4.719 4.640 0.000 0.000 0.248 149 D C -1.659 174.668 176.300 0.046 0.000 1.086 149 D CA -1.797 52.262 54.000 0.098 0.000 0.948 149 D CB 1.331 42.150 40.800 0.033 0.000 1.162 149 D HN -0.116 nan 8.370 nan 0.000 0.446 150 P HA -0.033 nan 4.420 nan 0.000 0.241 150 P C 0.723 178.019 177.300 -0.006 0.000 1.191 150 P CA 0.167 63.278 63.100 0.019 0.000 0.771 150 P CB 0.349 32.060 31.700 0.018 0.000 0.929 151 V N 0.329 120.206 119.914 -0.062 0.000 2.627 151 V HA 0.045 4.165 4.120 0.000 0.000 0.239 151 V C 2.108 178.071 176.094 -0.219 0.000 1.077 151 V CA 1.091 63.327 62.300 -0.106 0.000 1.103 151 V CB -0.752 30.985 31.823 -0.144 0.000 0.802 151 V HN 0.052 nan 8.190 nan 0.000 0.482 152 N N 1.010 119.447 118.700 -0.439 0.000 2.512 152 N HA 0.007 4.747 4.740 0.000 0.000 0.183 152 N C 1.247 176.495 175.510 -0.437 0.000 1.073 152 N CA 1.199 53.752 53.050 -0.828 0.000 0.911 152 N CB 0.166 37.637 38.487 -1.693 0.000 0.964 152 N HN 0.470 nan 8.380 nan 0.000 0.447 153 A N 0.299 123.065 122.820 -0.090 0.000 2.500 153 A HA 0.417 4.737 4.320 0.000 0.000 0.267 153 A C 1.105 178.784 177.584 0.159 0.000 1.290 153 A CA -0.392 51.759 52.037 0.190 0.000 0.928 153 A CB -0.184 18.965 19.000 0.248 0.000 1.066 153 A HN 0.158 nan 8.150 nan 0.000 0.516 154 G N -0.015 108.878 108.800 0.154 0.000 2.606 154 G HA2 0.405 4.365 3.960 0.000 0.000 0.252 154 G HA3 0.405 4.365 3.960 0.000 0.000 0.252 154 G C -1.359 173.594 174.900 0.088 0.000 1.206 154 G CA -0.977 44.205 45.100 0.136 0.000 0.861 154 G HN 0.074 nan 8.290 nan 0.000 0.561 155 P HA -0.080 nan 4.420 nan 0.000 0.216 155 P C 1.291 178.539 177.300 -0.086 0.000 1.150 155 P CA 1.210 64.302 63.100 -0.014 0.000 0.837 155 P CB 0.234 31.921 31.700 -0.022 0.000 0.786 156 E N -1.812 118.264 120.200 -0.208 0.000 2.268 156 E HA -0.144 4.206 4.350 0.000 0.000 0.195 156 E C 1.309 177.651 176.600 -0.430 0.000 0.995 156 E CA 0.896 57.081 56.400 -0.358 0.000 0.836 156 E CB -0.677 28.723 29.700 -0.500 0.000 0.763 156 E HN 0.502 nan 8.360 nan 0.000 0.491 157 H N -1.168 117.854 119.070 -0.080 0.000 2.520 157 H HA 0.335 4.891 4.556 0.000 0.000 0.284 157 H C 1.105 176.294 175.328 -0.232 0.000 1.037 157 H CA 0.573 56.538 56.048 -0.138 0.000 1.168 157 H CB 0.905 30.596 29.762 -0.118 0.000 1.497 157 H HN 0.286 nan 8.280 nan 0.000 0.547 158 G N 0.573 109.331 108.800 -0.070 0.000 2.157 158 G HA2 -0.170 3.790 3.960 0.000 0.000 0.239 158 G HA3 -0.170 3.790 3.960 0.000 0.000 0.239 158 G C 0.854 175.838 174.900 0.139 0.000 0.982 158 G CA 0.379 45.444 45.100 -0.057 0.000 0.650 158 G HN 0.917 nan 8.290 nan 0.000 0.527 159 G N -0.703 108.206 108.800 0.181 0.000 2.645 159 G HA2 0.146 4.106 3.960 0.000 0.000 0.239 159 G HA3 0.146 4.106 3.960 0.000 0.000 0.239 159 G C -0.036 175.116 174.900 0.419 0.000 1.331 159 G CA 0.986 46.233 45.100 0.244 0.000 0.890 159 G HN 1.649 nan 8.290 nan 0.000 0.572 160 Q N 0.394 120.358 119.800 0.273 0.000 2.421 160 Q HA 0.493 4.833 4.340 0.000 0.000 0.255 160 Q C 1.033 177.083 176.000 0.083 0.000 1.013 160 Q CA 0.416 56.348 55.803 0.216 0.000 0.895 160 Q CB 0.318 29.126 28.738 0.116 0.000 1.271 160 Q HN 0.550 nan 8.270 nan 0.000 0.460 161 R N 1.807 122.226 120.500 -0.135 0.000 2.491 161 R HA 0.132 4.472 4.340 0.000 0.000 0.283 161 R C 0.271 176.519 176.300 -0.086 0.000 1.072 161 R CA -0.044 55.853 56.100 -0.339 0.000 1.048 161 R CB 0.785 30.829 30.300 -0.427 0.000 0.983 161 R HN 0.602 nan 8.270 nan 0.000 0.450 162 V N 3.475 123.351 119.914 -0.063 0.000 3.013 162 V HA 0.153 4.273 4.120 0.000 0.000 0.238 162 V C -0.076 175.991 176.094 -0.044 0.000 1.161 162 V CA 0.643 62.955 62.300 0.020 0.000 1.170 162 V CB 1.162 33.029 31.823 0.073 0.000 0.917 162 V HN 0.388 nan 8.190 nan 0.000 0.478 163 V N 0.535 120.337 119.914 -0.187 0.000 2.823 163 V HA 0.631 4.751 4.120 0.000 0.000 0.312 163 V C -0.472 175.372 176.094 -0.416 0.000 1.072 163 V CA -0.345 61.703 62.300 -0.419 0.000 0.937 163 V CB 1.884 33.362 31.823 -0.575 0.000 1.013 163 V HN 0.364 nan 8.190 nan 0.000 0.430 164 T N 3.954 118.098 114.554 -0.683 0.000 2.861 164 T HA 0.624 4.974 4.350 0.000 0.000 0.287 164 T C -0.676 173.567 174.700 -0.761 0.000 1.003 164 T CA -0.306 61.354 62.100 -0.733 0.000 0.977 164 T CB 1.553 69.841 68.868 -0.968 0.000 0.996 164 T HN 0.597 nan 8.240 nan 0.000 0.448 165 M N 3.818 123.064 119.600 -0.590 0.000 2.181 165 M HA 0.616 5.096 4.480 0.000 0.000 0.323 165 M C -1.869 174.147 176.300 -0.473 0.000 1.004 165 M CA -0.819 54.184 55.300 -0.496 0.000 0.941 165 M CB 0.760 33.108 32.600 -0.420 0.000 1.579 165 M HN 0.460 nan 8.290 nan 0.000 0.427 166 L N 6.059 127.026 121.223 -0.426 0.000 2.294 166 L HA 0.594 4.934 4.340 0.000 0.000 0.283 166 L C -1.290 175.237 176.870 -0.572 0.000 1.015 166 L CA 0.199 54.773 54.840 -0.444 0.000 0.831 166 L CB 1.172 43.028 42.059 -0.338 0.000 1.217 166 L HN 0.768 nan 8.230 nan 0.000 0.420 167 M N 4.573 123.896 119.600 -0.460 0.000 2.149 167 M HA 0.390 4.870 4.480 0.000 0.000 0.342 167 M C -1.368 174.741 176.300 -0.319 0.000 1.068 167 M CA -0.419 54.679 55.300 -0.336 0.000 0.991 167 M CB 1.178 33.715 32.600 -0.104 0.000 1.596 167 M HN 0.272 nan 8.290 nan 0.000 0.439 168 Y N 3.646 123.983 120.300 0.062 0.000 2.350 168 Y HA 0.263 4.813 4.550 0.000 0.000 0.340 168 Y C 0.779 176.739 175.900 0.101 0.000 1.006 168 Y CA -0.454 57.700 58.100 0.089 0.000 1.166 168 Y CB 0.443 38.948 38.460 0.076 0.000 1.168 168 Y HN 0.653 nan 8.280 nan 0.000 0.502 169 L N 1.885 123.268 121.223 0.267 0.000 2.513 169 L HA 0.144 4.484 4.340 0.000 0.000 0.222 169 L C 0.570 177.552 176.870 0.187 0.000 1.096 169 L CA 0.298 55.255 54.840 0.195 0.000 0.857 169 L CB -0.002 42.164 42.059 0.179 0.000 1.026 169 L HN 0.674 nan 8.230 nan 0.000 0.469 170 T N -3.932 110.770 114.554 0.247 0.000 2.883 170 T HA 0.427 4.777 4.350 0.000 0.000 0.296 170 T C -0.249 174.545 174.700 0.157 0.000 1.117 170 T CA -0.577 61.643 62.100 0.200 0.000 1.006 170 T CB 2.228 71.262 68.868 0.276 0.000 1.191 170 T HN -0.201 nan 8.240 nan 0.000 0.508 171 T N 1.917 116.532 114.554 0.102 0.000 2.753 171 T HA 0.516 4.866 4.350 0.000 0.000 0.297 171 T C -0.011 174.713 174.700 0.039 0.000 0.981 171 T CA -0.536 61.592 62.100 0.046 0.000 0.956 171 T CB 0.705 69.586 68.868 0.022 0.000 0.936 171 T HN 0.612 nan 8.240 nan 0.000 0.463 172 V N 3.938 123.859 119.914 0.013 0.000 2.461 172 V HA 0.165 4.285 4.120 0.000 0.000 0.275 172 V C 1.635 177.718 176.094 -0.018 0.000 1.047 172 V CA -0.270 62.039 62.300 0.015 0.000 0.955 172 V CB 1.308 33.137 31.823 0.009 0.000 0.988 172 V HN 0.934 nan 8.190 nan 0.000 0.471 173 E N 3.261 123.461 120.200 -0.000 0.000 2.046 173 E HA -0.063 4.287 4.350 0.000 0.000 0.190 173 E C 0.656 177.236 176.600 -0.033 0.000 0.982 173 E CA 0.860 57.249 56.400 -0.017 0.000 0.800 173 E CB 0.463 30.164 29.700 0.001 0.000 0.756 173 E HN 0.793 nan 8.360 nan 0.000 0.449 174 E N -1.336 118.853 120.200 -0.018 0.000 2.291 174 E HA 0.415 4.765 4.350 0.000 0.000 0.276 174 E C -0.508 176.086 176.600 -0.010 0.000 0.896 174 E CA 0.110 56.497 56.400 -0.021 0.000 0.774 174 E CB 1.491 31.182 29.700 -0.014 0.000 1.227 174 E HN 0.324 nan 8.360 nan 0.000 0.413 175 G N 2.238 111.032 108.800 -0.011 0.000 2.632 175 G HA2 0.028 3.988 3.960 0.000 0.000 0.224 175 G HA3 0.028 3.988 3.960 0.000 0.000 0.224 175 G C 0.741 175.628 174.900 -0.021 0.000 1.341 175 G CA 0.087 45.184 45.100 -0.005 0.000 0.880 175 G HN 1.712 nan 8.290 nan 0.000 0.566 176 G N -1.277 107.496 108.800 -0.044 0.000 2.155 176 G HA2 -0.081 3.879 3.960 0.000 0.000 0.257 176 G HA3 -0.081 3.879 3.960 0.000 0.000 0.257 176 G C 0.260 175.115 174.900 -0.075 0.000 0.983 176 G CA 1.666 46.708 45.100 -0.097 0.000 0.676 176 G HN 1.433 nan 8.290 nan 0.000 0.528 177 E N 0.966 121.155 120.200 -0.018 0.000 2.398 177 E HA 0.447 4.797 4.350 0.000 0.000 0.263 177 E C 0.707 177.313 176.600 0.009 0.000 1.046 177 E CA 0.537 56.951 56.400 0.025 0.000 0.908 177 E CB 0.438 30.225 29.700 0.145 0.000 0.963 177 E HN 0.173 nan 8.360 nan 0.000 0.431 178 T N 1.809 116.391 114.554 0.047 0.000 2.779 178 T HA 0.256 4.606 4.350 0.000 0.000 0.296 178 T C -0.448 174.236 174.700 -0.026 0.000 0.938 178 T CA -0.455 61.675 62.100 0.051 0.000 1.119 178 T CB 0.539 69.487 68.868 0.134 0.000 0.891 178 T HN 0.179 nan 8.240 nan 0.000 0.526 179 V N 5.516 125.391 119.914 -0.065 0.000 2.581 179 V HA 0.644 4.764 4.120 0.000 0.000 0.303 179 V C -1.236 174.765 176.094 -0.155 0.000 1.041 179 V CA -0.955 61.273 62.300 -0.121 0.000 0.907 179 V CB 1.435 33.191 31.823 -0.111 0.000 0.994 179 V HN 0.756 nan 8.190 nan 0.000 0.442 180 L N 8.099 129.211 121.223 -0.184 0.000 2.417 180 L HA 0.492 4.832 4.340 0.000 0.000 0.259 180 L C -2.016 174.752 176.870 -0.170 0.000 1.023 180 L CA -1.003 53.717 54.840 -0.199 0.000 0.901 180 L CB 1.735 43.654 42.059 -0.234 0.000 1.227 180 L HN 0.433 nan 8.230 nan 0.000 0.454 181 P HA 0.008 nan 4.420 nan 0.000 0.223 181 P C 0.621 177.861 177.300 -0.100 0.000 1.151 181 P CA 0.903 63.925 63.100 -0.129 0.000 0.787 181 P CB 0.290 31.912 31.700 -0.129 0.000 0.788 182 N N -0.829 117.819 118.700 -0.088 0.000 2.270 182 N HA 0.136 4.876 4.740 0.000 0.000 0.198 182 N C 0.510 175.998 175.510 -0.038 0.000 1.117 182 N CA -0.043 52.982 53.050 -0.042 0.000 0.845 182 N CB -0.265 38.223 38.487 0.003 0.000 0.980 182 N HN 0.036 nan 8.380 nan 0.000 0.486 183 A N 1.031 123.808 122.820 -0.072 0.000 2.466 183 A HA 0.045 4.365 4.320 0.000 0.000 0.238 183 A C 1.282 178.834 177.584 -0.054 0.000 1.074 183 A CA -0.275 51.719 52.037 -0.073 0.000 0.774 183 A CB 0.338 19.265 19.000 -0.122 0.000 1.015 183 A HN 0.399 nan 8.150 nan 0.000 0.498 184 E N 0.296 120.476 120.200 -0.033 0.000 2.233 184 E HA -0.176 4.175 4.350 0.000 0.000 0.199 184 E C -0.044 176.539 176.600 -0.029 0.000 1.004 184 E CA 1.084 57.477 56.400 -0.012 0.000 0.819 184 E CB -0.053 29.659 29.700 0.021 0.000 0.738 184 E HN 0.537 nan 8.360 nan 0.000 0.478 185 Q N 0.192 119.957 119.800 -0.058 0.000 2.364 185 Q HA 0.248 4.588 4.340 0.000 0.000 0.257 185 Q C -1.471 174.459 176.000 -0.117 0.000 0.956 185 Q CA -0.300 55.461 55.803 -0.071 0.000 0.924 185 Q CB 2.159 30.867 28.738 -0.050 0.000 1.413 185 Q HN 0.048 nan 8.270 nan 0.000 0.418 186 K N 0.722 121.047 120.400 -0.125 0.000 2.144 186 K HA 0.448 4.768 4.320 0.000 0.000 0.270 186 K C 0.505 176.967 176.600 -0.229 0.000 1.005 186 K CA -0.593 55.584 56.287 -0.183 0.000 0.932 186 K CB 1.006 33.413 32.500 -0.156 0.000 1.021 186 K HN 0.432 nan 8.250 nan 0.000 0.462 187 V N -0.591 119.093 119.914 -0.383 0.000 2.811 187 V HA 0.385 4.505 4.120 0.000 0.000 0.302 187 V C 0.075 175.938 176.094 -0.384 0.000 1.063 187 V CA -0.252 61.733 62.300 -0.525 0.000 1.088 187 V CB 0.885 31.953 31.823 -1.257 0.000 0.982 187 V HN 0.963 nan 8.190 nan 0.000 0.485 188 T N 0.356 114.798 114.554 -0.186 0.000 2.883 188 T HA 0.906 5.256 4.350 0.000 0.000 0.296 188 T C 0.178 175.008 174.700 0.218 0.000 1.117 188 T CA -0.026 62.076 62.100 0.004 0.000 1.006 188 T CB 1.253 70.123 68.868 0.004 0.000 1.191 188 T HN 2.670 nan 8.240 nan 0.000 0.508 189 G N 1.154 110.083 108.800 0.214 0.000 2.566 189 G HA2 0.107 4.067 3.960 0.000 0.000 0.599 189 G HA3 0.107 4.067 3.960 0.000 0.000 0.599 189 G C -1.380 173.636 174.900 0.193 0.000 1.292 189 G CA -0.496 44.720 45.100 0.194 0.000 0.922 189 G HN 1.049 nan 8.290 nan 0.000 0.514 190 D N 0.543 120.985 120.400 0.070 0.000 2.525 190 D HA 0.448 5.088 4.640 0.000 0.000 0.235 190 D C 1.371 177.583 176.300 -0.147 0.000 1.137 190 D CA 2.197 56.187 54.000 -0.017 0.000 0.868 190 D CB 0.431 41.208 40.800 -0.038 0.000 1.180 190 D HN 2.076 nan 8.370 nan 0.000 0.465 191 G N 0.658 109.354 108.800 -0.172 0.000 2.131 191 G HA2 -0.231 3.729 3.960 0.000 0.000 0.223 191 G HA3 -0.231 3.729 3.960 0.000 0.000 0.223 191 G C -0.601 174.002 174.900 -0.496 0.000 0.990 191 G CA -0.552 44.347 45.100 -0.334 0.000 0.671 191 G HN 0.426 nan 8.290 nan 0.000 0.521 192 W N 1.302 122.583 121.300 -0.033 0.000 2.632 192 W HA 0.660 5.320 4.660 0.000 0.000 0.328 192 W C 0.900 177.398 176.519 -0.035 0.000 1.044 192 W CA -0.442 56.880 57.345 -0.039 0.000 1.225 192 W CB 1.421 30.856 29.460 -0.041 0.000 1.396 192 W HN 0.464 nan 8.180 nan 0.000 0.499 193 S N 0.848 116.672 115.700 0.207 0.000 2.589 193 S HA 0.079 4.549 4.470 0.000 0.000 0.265 193 S C 0.934 175.592 174.600 0.097 0.000 1.342 193 S CA -0.359 57.904 58.200 0.106 0.000 1.005 193 S CB 1.142 64.382 63.200 0.066 0.000 0.909 193 S HN 0.584 nan 8.310 nan 0.000 0.555 194 E N -0.070 120.160 120.200 0.051 0.000 2.150 194 E HA -0.101 4.249 4.350 0.000 0.000 0.193 194 E C 2.150 178.756 176.600 0.010 0.000 0.985 194 E CA 0.953 57.371 56.400 0.030 0.000 0.814 194 E CB -0.798 28.911 29.700 0.015 0.000 0.752 194 E HN 0.777 nan 8.360 nan 0.000 0.466 195 c N 1.262 119.869 118.600 0.011 0.000 2.413 195 c HA -0.071 4.499 4.570 0.000 0.000 0.276 195 c C 2.937 177.011 174.090 -0.026 0.000 1.236 195 c CA 1.431 57.755 56.329 -0.009 0.000 1.735 195 c CB -0.959 41.548 42.510 -0.005 0.000 2.031 195 c HN 0.465 nan 8.230 nan 0.000 0.474 196 A N 0.105 122.929 122.820 0.007 0.000 1.972 196 A HA -0.130 4.190 4.320 0.000 0.000 0.219 196 A C 2.099 179.586 177.584 -0.161 0.000 1.169 196 A CA 1.609 53.627 52.037 -0.032 0.000 0.635 196 A CB -0.560 18.525 19.000 0.141 0.000 0.810 196 A HN 0.815 nan 8.150 nan 0.000 0.446 197 K N -0.473 119.865 120.400 -0.103 0.000 2.505 197 K HA 0.089 4.409 4.320 0.000 0.000 0.192 197 K C 1.020 177.541 176.600 -0.132 0.000 1.025 197 K CA 0.067 56.260 56.287 -0.156 0.000 1.086 197 K CB 0.089 32.549 32.500 -0.067 0.000 0.840 197 K HN 0.368 nan 8.250 nan 0.000 0.514 198 R N 0.537 120.966 120.500 -0.118 0.000 2.334 198 R HA 0.097 4.437 4.340 0.000 0.000 0.220 198 R C 0.581 176.805 176.300 -0.126 0.000 0.917 198 R CA -0.046 55.992 56.100 -0.103 0.000 1.073 198 R CB 0.746 30.998 30.300 -0.080 0.000 1.056 198 R HN 0.156 nan 8.270 nan 0.000 0.506 199 G N 0.145 108.842 108.800 -0.172 0.000 2.489 199 G HA2 0.223 4.183 3.960 0.000 0.000 0.305 199 G HA3 0.223 4.183 3.960 0.000 0.000 0.305 199 G C -1.819 172.927 174.900 -0.257 0.000 1.311 199 G CA -0.960 44.028 45.100 -0.186 0.000 0.813 199 G HN 0.031 nan 8.290 nan 0.000 0.480 200 L N 0.652 121.731 121.223 -0.240 0.000 2.485 200 L HA 0.634 4.974 4.340 0.000 0.000 0.275 200 L C 0.453 177.133 176.870 -0.318 0.000 1.207 200 L CA 0.859 55.528 54.840 -0.285 0.000 0.855 200 L CB 0.533 42.455 42.059 -0.228 0.000 1.114 200 L HN 1.471 nan 8.230 nan 0.000 0.485 201 A N 4.140 126.707 122.820 -0.421 0.000 2.572 201 A HA 0.786 5.106 4.320 0.000 0.000 0.295 201 A C -1.619 175.860 177.584 -0.176 0.000 1.072 201 A CA -0.562 51.270 52.037 -0.342 0.000 0.691 201 A CB 1.747 20.471 19.000 -0.460 0.000 1.291 201 A HN 0.575 nan 8.150 nan 0.000 0.404 202 V N 2.490 122.436 119.914 0.053 0.000 2.525 202 V HA 0.362 4.482 4.120 0.000 0.000 0.299 202 V C -0.480 175.674 176.094 0.100 0.000 1.034 202 V CA -1.024 61.359 62.300 0.138 0.000 0.863 202 V CB 1.735 33.604 31.823 0.076 0.000 0.999 202 V HN 0.809 nan 8.190 nan 0.000 0.423 203 K N 4.660 125.126 120.400 0.109 0.000 2.322 203 K HA 0.319 4.639 4.320 0.000 0.000 0.283 203 K C -2.589 173.777 176.600 -0.391 0.000 1.042 203 K CA -1.845 54.371 56.287 -0.119 0.000 0.958 203 K CB 1.188 33.543 32.500 -0.242 0.000 0.984 203 K HN 0.336 nan 8.250 nan 0.000 0.473 204 P HA 0.171 nan 4.420 nan 0.000 0.269 204 P C -0.502 176.607 177.300 -0.317 0.000 1.263 204 P CA 0.301 62.968 63.100 -0.723 0.000 0.813 204 P CB 0.173 31.700 31.700 -0.289 0.000 0.868 205 I N 2.750 123.155 120.570 -0.274 0.000 2.433 205 I HA 0.286 4.456 4.170 0.000 0.000 0.292 205 I C 0.763 176.933 176.117 0.088 0.000 1.001 205 I CA -1.257 60.012 61.300 -0.052 0.000 1.119 205 I CB 1.889 39.867 38.000 -0.036 0.000 1.289 205 I HN 0.134 nan 8.210 nan 0.000 0.438 206 K N 4.510 124.965 120.400 0.093 0.000 2.437 206 K HA 0.120 4.440 4.320 0.000 0.000 0.277 206 K C 1.004 177.684 176.600 0.133 0.000 1.073 206 K CA 1.341 57.704 56.287 0.126 0.000 1.105 206 K CB 0.062 32.614 32.500 0.088 0.000 0.881 206 K HN 0.989 nan 8.250 nan 0.000 0.475 207 G N 3.318 112.215 108.800 0.162 0.000 2.213 207 G HA2 -0.194 3.767 3.960 0.000 0.000 0.226 207 G HA3 -0.194 3.767 3.960 0.000 0.000 0.226 207 G C -0.325 174.691 174.900 0.193 0.000 0.992 207 G CA -0.025 45.164 45.100 0.149 0.000 0.632 207 G HN 0.674 nan 8.290 nan 0.000 0.511 208 D N 1.120 121.664 120.400 0.240 0.000 2.339 208 D HA 0.665 5.305 4.640 0.000 0.000 0.245 208 D C 0.482 176.919 176.300 0.229 0.000 1.115 208 D CA 1.037 55.194 54.000 0.262 0.000 0.917 208 D CB 1.516 42.483 40.800 0.278 0.000 1.192 208 D HN 0.853 nan 8.370 nan 0.000 0.428 209 A N 1.415 124.281 122.820 0.076 0.000 2.393 209 A HA 0.521 4.841 4.320 0.000 0.000 0.306 209 A C -1.296 176.215 177.584 -0.121 0.000 1.050 209 A CA -0.691 51.252 52.037 -0.156 0.000 0.724 209 A CB 1.148 19.887 19.000 -0.435 0.000 1.248 209 A HN 0.400 nan 8.150 nan 0.000 0.424 210 L N 3.029 124.179 121.223 -0.120 0.000 2.262 210 L HA 0.598 4.938 4.340 0.000 0.000 0.288 210 L C -0.179 176.637 176.870 -0.091 0.000 1.035 210 L CA -0.194 54.641 54.840 -0.009 0.000 0.820 210 L CB 0.831 42.969 42.059 0.131 0.000 1.204 210 L HN 0.787 nan 8.230 nan 0.000 0.424 211 M N 6.783 126.343 119.600 -0.066 0.000 2.113 211 M HA 0.478 4.958 4.480 0.000 0.000 0.352 211 M C -1.535 174.815 176.300 0.084 0.000 1.170 211 M CA -0.535 54.686 55.300 -0.131 0.000 1.053 211 M CB 0.537 33.052 32.600 -0.141 0.000 1.601 211 M HN 0.659 nan 8.290 nan 0.000 0.459 212 F N 2.961 122.821 119.950 -0.149 0.000 2.613 212 F HA 0.604 5.131 4.527 0.000 0.000 0.310 212 F C -2.297 173.415 175.800 -0.147 0.000 1.085 212 F CA -1.218 56.755 58.000 -0.044 0.000 0.945 212 F CB 0.917 39.869 39.000 -0.080 0.000 1.298 212 F HN 0.408 nan 8.300 nan 0.000 0.455 213 Y N 1.093 121.563 120.300 0.283 0.000 2.320 213 Y HA 0.382 4.932 4.550 0.000 0.000 0.334 213 Y C 1.176 177.256 175.900 0.300 0.000 1.055 213 Y CA -0.140 58.078 58.100 0.198 0.000 1.143 213 Y CB 1.992 40.574 38.460 0.204 0.000 1.193 213 Y HN 0.816 nan 8.280 nan 0.000 0.477 214 S N 2.484 118.390 115.700 0.343 0.000 2.458 214 S HA 0.189 4.659 4.470 0.000 0.000 0.223 214 S C 0.299 175.111 174.600 0.354 0.000 1.019 214 S CA 0.216 58.674 58.200 0.430 0.000 0.937 214 S CB 0.055 63.489 63.200 0.390 0.000 0.788 214 S HN 0.403 nan 8.310 nan 0.000 0.511 215 L N 1.302 122.671 121.223 0.243 0.000 2.322 215 L HA 0.494 4.835 4.340 0.000 0.000 0.269 215 L C -0.084 176.879 176.870 0.155 0.000 1.012 215 L CA -1.043 53.869 54.840 0.121 0.000 0.815 215 L CB 1.041 43.141 42.059 0.069 0.000 1.295 215 L HN -0.133 nan 8.230 nan 0.000 0.438 216 K N 1.029 121.473 120.400 0.074 0.000 2.138 216 K HA 0.201 4.521 4.320 0.000 0.000 0.251 216 K C -1.730 174.891 176.600 0.035 0.000 1.015 216 K CA -1.444 54.875 56.287 0.053 0.000 0.917 216 K CB 0.416 32.930 32.500 0.023 0.000 1.021 216 K HN 0.255 nan 8.250 nan 0.000 0.485 217 P HA -0.172 nan 4.420 nan 0.000 0.223 217 P C 0.135 177.441 177.300 0.011 0.000 1.144 217 P CA 1.275 64.374 63.100 -0.001 0.000 0.783 217 P CB 0.049 31.734 31.700 -0.025 0.000 0.771 218 D N -2.452 117.953 120.400 0.007 0.000 2.349 218 D HA 0.122 4.762 4.640 0.000 0.000 0.214 218 D C 1.409 177.713 176.300 0.007 0.000 1.063 218 D CA 0.333 54.336 54.000 0.004 0.000 0.847 218 D CB -0.786 40.011 40.800 -0.004 0.000 0.933 218 D HN 0.157 nan 8.370 nan 0.000 0.513 219 G N 0.426 109.234 108.800 0.014 0.000 2.179 219 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 219 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 219 G C 0.440 175.323 174.900 -0.028 0.000 0.977 219 G CA 0.497 45.602 45.100 0.009 0.000 0.641 219 G HN 0.835 nan 8.290 nan 0.000 0.533 220 S N 0.330 116.006 115.700 -0.040 0.000 2.585 220 S HA 0.515 4.985 4.470 0.000 0.000 0.273 220 S C 0.377 174.889 174.600 -0.148 0.000 1.339 220 S CA -0.440 57.709 58.200 -0.085 0.000 1.028 220 S CB 1.110 64.272 63.200 -0.063 0.000 0.906 220 S HN 0.326 nan 8.310 nan 0.000 0.528 221 N N 2.057 120.590 118.700 -0.278 0.000 2.458 221 N HA 0.100 4.840 4.740 0.000 0.000 0.258 221 N C -0.822 174.547 175.510 -0.236 0.000 1.219 221 N CA 0.224 52.953 53.050 -0.536 0.000 0.902 221 N CB 0.163 38.106 38.487 -0.906 0.000 1.076 221 N HN 0.699 nan 8.380 nan 0.000 0.455 222 D N 2.290 122.643 120.400 -0.078 0.000 2.443 222 D HA 0.213 4.853 4.640 0.000 0.000 0.221 222 D C -1.686 174.738 176.300 0.207 0.000 1.097 222 D CA -2.082 51.977 54.000 0.097 0.000 0.865 222 D CB 1.143 42.048 40.800 0.175 0.000 1.034 222 D HN 0.265 nan 8.370 nan 0.000 0.511 223 P HA -0.034 nan 4.420 nan 0.000 0.230 223 P C 0.895 178.383 177.300 0.313 0.000 1.158 223 P CA 0.318 63.531 63.100 0.187 0.000 0.769 223 P CB 0.267 32.025 31.700 0.096 0.000 0.807 224 A N 0.851 123.792 122.820 0.201 0.000 2.168 224 A HA -0.056 4.264 4.320 0.000 0.000 0.215 224 A C 2.114 179.779 177.584 0.134 0.000 1.152 224 A CA 1.356 53.477 52.037 0.140 0.000 0.716 224 A CB -1.186 17.873 19.000 0.098 0.000 0.794 224 A HN 0.356 nan 8.150 nan 0.000 0.465 225 S N -0.747 115.100 115.700 0.246 0.000 2.650 225 S HA 0.196 4.666 4.470 0.000 0.000 0.219 225 S C 0.446 175.140 174.600 0.156 0.000 0.960 225 S CA -0.366 57.959 58.200 0.208 0.000 0.925 225 S CB -0.796 62.642 63.200 0.398 0.000 0.775 225 S HN 0.367 nan 8.310 nan 0.000 0.525 226 L N 4.773 126.048 121.223 0.087 0.000 2.601 226 L HA 0.176 4.516 4.340 0.000 0.000 0.277 226 L C 0.155 176.812 176.870 -0.354 0.000 1.219 226 L CA 0.850 55.465 54.840 -0.376 0.000 0.915 226 L CB -0.152 41.663 42.059 -0.407 0.000 1.160 226 L HN 0.559 nan 8.230 nan 0.000 0.494 227 H N 2.950 121.642 119.070 -0.629 0.000 3.016 227 H HA 0.865 5.421 4.556 0.000 0.000 0.362 227 H C -0.727 174.261 175.328 -0.567 0.000 1.233 227 H CA -0.645 55.070 56.048 -0.555 0.000 1.124 227 H CB 1.450 30.835 29.762 -0.629 0.000 1.850 227 H HN 0.698 nan 8.280 nan 0.000 0.549 228 G N -0.569 108.066 108.800 -0.275 0.000 2.684 228 G HA2 0.400 4.360 3.960 0.000 0.000 0.290 228 G HA3 0.400 4.360 3.960 0.000 0.000 0.290 228 G C -1.565 173.335 174.900 -0.001 0.000 1.425 228 G CA -0.544 44.469 45.100 -0.145 0.000 0.822 228 G HN 0.595 nan 8.290 nan 0.000 0.482 229 S N -0.766 114.968 115.700 0.056 0.000 2.474 229 S HA 0.462 4.932 4.470 0.000 0.000 0.321 229 S C 0.296 174.854 174.600 -0.069 0.000 1.080 229 S CA -0.566 57.603 58.200 -0.051 0.000 1.106 229 S CB -0.117 62.944 63.200 -0.232 0.000 0.984 229 S HN 0.747 nan 8.310 nan 0.000 0.464 230 c N 6.833 125.388 118.600 -0.075 0.000 2.662 230 c HA 0.305 4.875 4.570 0.000 0.000 0.420 230 c C -2.051 172.003 174.090 -0.059 0.000 1.314 230 c CA -0.947 55.354 56.329 -0.045 0.000 1.963 230 c CB -0.312 42.184 42.510 -0.023 0.000 2.686 230 c HN 0.660 nan 8.230 nan 0.000 0.609 231 P HA -0.016 nan 4.420 nan 0.000 0.259 231 P C -0.237 177.052 177.300 -0.019 0.000 1.163 231 P CA 0.826 63.922 63.100 -0.007 0.000 0.760 231 P CB 0.118 31.822 31.700 0.007 0.000 0.762 232 T N 4.623 119.170 114.554 -0.013 0.000 2.761 232 T HA 0.197 4.547 4.350 0.000 0.000 0.296 232 T C 1.386 176.098 174.700 0.021 0.000 0.934 232 T CA 0.038 62.139 62.100 0.003 0.000 1.091 232 T CB 0.101 68.985 68.868 0.027 0.000 0.896 232 T HN 0.252 nan 8.240 nan 0.000 0.515 233 L N 2.352 123.583 121.223 0.014 0.000 2.515 233 L HA 0.365 4.705 4.340 0.000 0.000 0.202 233 L C 0.640 177.518 176.870 0.013 0.000 1.056 233 L CA 0.376 55.221 54.840 0.009 0.000 0.847 233 L CB 0.173 42.234 42.059 0.003 0.000 1.131 233 L HN 0.359 nan 8.230 nan 0.000 0.484 234 K N 0.270 120.680 120.400 0.018 0.000 2.507 234 K HA 0.622 4.942 4.320 0.000 0.000 0.252 234 K C -0.605 176.022 176.600 0.045 0.000 0.943 234 K CA -0.171 56.131 56.287 0.026 0.000 0.808 234 K CB 2.113 34.620 32.500 0.013 0.000 1.142 234 K HN 0.142 nan 8.250 nan 0.000 0.426 235 G N 1.954 110.799 108.800 0.074 0.000 2.459 235 G HA2 -0.108 3.852 3.960 0.000 0.000 0.685 235 G HA3 -0.108 3.852 3.960 0.000 0.000 0.685 235 G C -1.779 173.223 174.900 0.170 0.000 1.303 235 G CA -1.083 44.083 45.100 0.110 0.000 0.907 235 G HN 0.561 nan 8.290 nan 0.000 0.632 236 D N 0.934 121.470 120.400 0.226 0.000 2.443 236 D HA 0.247 4.887 4.640 0.000 0.000 0.221 236 D C 0.340 176.795 176.300 0.257 0.000 1.097 236 D CA -0.222 53.954 54.000 0.294 0.000 0.865 236 D CB 1.654 42.701 40.800 0.412 0.000 1.034 236 D HN 0.530 nan 8.370 nan 0.000 0.511 237 K N 3.164 123.672 120.400 0.179 0.000 2.338 237 K HA 0.126 4.447 4.320 0.000 0.000 0.290 237 K C -1.088 175.590 176.600 0.129 0.000 1.069 237 K CA -0.339 56.065 56.287 0.194 0.000 0.941 237 K CB 0.483 33.072 32.500 0.149 0.000 1.023 237 K HN 0.283 nan 8.250 nan 0.000 0.477 238 W N 3.179 124.613 121.300 0.223 0.000 2.475 238 W HA 0.279 4.939 4.660 0.000 0.000 0.317 238 W C -0.123 176.490 176.519 0.156 0.000 1.046 238 W CA -0.325 57.113 57.345 0.155 0.000 1.215 238 W CB 1.790 31.277 29.460 0.046 0.000 1.335 238 W HN 0.628 nan 8.180 nan 0.000 0.471 239 S N 1.612 117.509 115.700 0.328 0.000 2.697 239 S HA 0.962 5.432 4.470 0.000 0.000 0.289 239 S C -0.954 173.700 174.600 0.090 0.000 1.149 239 S CA -1.077 57.233 58.200 0.182 0.000 0.850 239 S CB 1.986 65.268 63.200 0.136 0.000 1.151 239 S HN 0.768 nan 8.310 nan 0.000 0.491 240 A N 0.881 123.683 122.820 -0.030 0.000 2.449 240 A HA 0.875 5.195 4.320 0.000 0.000 0.302 240 A C -0.219 177.224 177.584 -0.235 0.000 1.048 240 A CA -0.449 51.536 52.037 -0.087 0.000 0.708 240 A CB 1.480 20.477 19.000 -0.006 0.000 1.274 240 A HN 1.624 nan 8.150 nan 0.000 0.410 241 T N -0.190 114.149 114.554 -0.359 0.000 2.876 241 T HA 0.711 5.061 4.350 0.000 0.000 0.289 241 T C -1.045 173.349 174.700 -0.511 0.000 1.014 241 T CA -0.792 60.941 62.100 -0.611 0.000 0.986 241 T CB 1.533 69.703 68.868 -1.163 0.000 1.021 241 T HN 0.391 nan 8.240 nan 0.000 0.458 242 K N 3.116 123.232 120.400 -0.474 0.000 2.507 242 K HA 0.233 4.553 4.320 0.000 0.000 0.253 242 K C -0.978 175.432 176.600 -0.316 0.000 0.969 242 K CA -0.406 55.736 56.287 -0.241 0.000 0.908 242 K CB 1.035 33.474 32.500 -0.103 0.000 1.127 242 K HN 0.669 nan 8.250 nan 0.000 0.437 243 W N 5.319 126.617 121.300 -0.003 0.000 2.358 243 W HA 0.338 4.998 4.660 0.000 0.000 0.307 243 W C 0.299 176.775 176.519 -0.070 0.000 1.203 243 W CA -0.626 56.677 57.345 -0.070 0.000 1.279 243 W CB 0.179 29.651 29.460 0.019 0.000 1.264 243 W HN 0.319 nan 8.180 nan 0.000 0.474 244 I N 4.076 124.634 120.570 -0.020 0.000 2.377 244 I HA 0.225 4.395 4.170 0.000 0.000 0.293 244 I C 0.686 176.772 176.117 -0.050 0.000 0.987 244 I CA -0.776 60.459 61.300 -0.107 0.000 1.185 244 I CB 1.387 39.161 38.000 -0.376 0.000 1.341 244 I HN 0.278 nan 8.210 nan 0.000 0.455 245 H N 4.038 123.140 119.070 0.055 0.000 2.517 245 H HA 0.204 4.760 4.556 0.000 0.000 0.346 245 H C 0.931 176.309 175.328 0.084 0.000 1.222 245 H CA -0.605 55.500 56.048 0.095 0.000 1.314 245 H CB 2.519 32.360 29.762 0.132 0.000 1.609 245 H HN 0.519 nan 8.280 nan 0.000 0.571 246 V N -1.657 118.389 119.914 0.219 0.000 2.871 246 V HA 0.276 4.396 4.120 0.000 0.000 0.256 246 V C 0.838 177.015 176.094 0.138 0.000 1.082 246 V CA 1.103 63.490 62.300 0.146 0.000 1.105 246 V CB -0.595 31.297 31.823 0.116 0.000 0.713 246 V HN 0.658 nan 8.190 nan 0.000 0.473 247 A N -0.112 122.804 122.820 0.160 0.000 2.569 247 A HA 0.886 5.206 4.320 0.000 0.000 0.290 247 A C -3.232 174.412 177.584 0.099 0.000 1.136 247 A CA -2.011 50.092 52.037 0.111 0.000 0.710 247 A CB 1.177 20.227 19.000 0.083 0.000 1.303 247 A HN 0.153 nan 8.150 nan 0.000 0.413 248 P HA 0.338 nan 4.420 nan 0.000 0.271 248 P C -0.752 176.546 177.300 -0.003 0.000 1.216 248 P CA 0.190 63.316 63.100 0.043 0.000 0.776 248 P CB 0.263 31.981 31.700 0.030 0.000 0.881 249 I N 2.437 122.993 120.570 -0.024 0.000 2.396 249 I HA 0.446 4.616 4.170 0.000 0.000 0.289 249 I C 1.217 177.299 176.117 -0.059 0.000 1.056 249 I CA 0.612 61.865 61.300 -0.080 0.000 1.365 249 I CB -0.443 37.496 38.000 -0.102 0.000 1.407 249 I HN 0.611 nan 8.210 nan 0.000 0.509 250 G N 0.000 108.747 108.800 -0.089 0.000 5.446 250 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 250 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 250 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925