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 2xs4_1_A DATA FIRST_RESID 35 DATA SEQUENCE YVLQGSKWNK TTLKYYIYNS SSHLTTTERE NAIRSAFALW SDKSTLSFIQ DATA SEQUENCE VYNPNQADIK IKWEKGNHGD GYPFDGNTGI LAHAFYPPPA GGNYAGHLHF DATA SEQUENCE DDDENWSING SGIDLITVAA HEIGHLLGIE HSNVSSALMY PYYTGIKRQL DATA SEQUENCE DNDDCLAVWD LYGYPFS 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 35 Y HA 0.000 nan 4.550 nan 0.000 0.201 35 Y C 0.000 175.940 175.900 0.066 0.000 1.272 35 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 35 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 36 V N 3.201 123.214 119.914 0.166 0.000 2.686 36 V HA 0.521 4.646 4.120 0.009 0.000 0.306 36 V C -0.566 175.614 176.094 0.143 0.000 1.065 36 V CA -0.862 61.473 62.300 0.058 0.000 0.894 36 V CB 1.799 33.649 31.823 0.045 0.000 1.004 36 V HN 0.784 nan 8.190 nan 0.000 0.424 37 L N 3.217 124.497 121.223 0.095 0.000 2.307 37 L HA 0.449 4.795 4.340 0.009 0.000 0.282 37 L C 1.343 178.177 176.870 -0.060 0.000 1.051 37 L CA -0.346 54.528 54.840 0.057 0.000 0.804 37 L CB 1.570 43.673 42.059 0.072 0.000 1.197 37 L HN 0.693 nan 8.230 nan 0.000 0.431 38 Q N 2.083 121.793 119.800 -0.150 0.000 2.119 38 Q HA -0.081 4.264 4.340 0.009 0.000 0.201 38 Q C 1.160 177.007 176.000 -0.256 0.000 0.972 38 Q CA 1.679 57.277 55.803 -0.342 0.000 0.847 38 Q CB 0.410 28.659 28.738 -0.815 0.000 0.903 38 Q HN 1.063 nan 8.270 nan 0.000 0.433 39 G N -0.495 108.198 108.800 -0.178 0.000 2.481 39 G HA2 -0.163 3.802 3.960 0.009 0.000 0.200 39 G HA3 -0.163 3.802 3.960 0.009 0.000 0.200 39 G C 0.110 174.934 174.900 -0.126 0.000 1.012 39 G CA 0.172 45.191 45.100 -0.134 0.000 0.676 39 G HN 0.322 nan 8.290 nan 0.000 0.488 40 S N 1.484 117.090 115.700 -0.156 0.000 2.585 40 S HA 0.686 5.161 4.470 0.009 0.000 0.277 40 S C -0.068 174.449 174.600 -0.138 0.000 1.241 40 S CA 0.235 58.350 58.200 -0.142 0.000 1.041 40 S CB 1.616 64.725 63.200 -0.152 0.000 0.987 40 S HN 0.878 nan 8.310 nan 0.000 0.512 41 K N 0.231 120.545 120.400 -0.144 0.000 2.556 41 K HA 0.376 4.701 4.320 0.009 0.000 0.274 41 K C -1.716 174.846 176.600 -0.063 0.000 0.966 41 K CA -1.037 55.207 56.287 -0.071 0.000 0.865 41 K CB 0.789 33.263 32.500 -0.043 0.000 1.444 41 K HN 0.503 nan 8.250 nan 0.000 0.433 42 W N 1.331 122.813 121.300 0.304 0.000 2.170 42 W HA 0.242 4.905 4.660 0.004 0.000 0.336 42 W C 0.553 177.196 176.519 0.207 0.000 1.283 42 W CA -0.241 57.225 57.345 0.200 0.000 1.224 42 W CB 0.403 29.924 29.460 0.102 0.000 1.132 42 W HN 0.679 nan 8.180 nan 0.000 0.571 43 N N 1.570 120.486 118.700 0.360 0.000 2.251 43 N HA 0.056 4.801 4.740 0.009 0.000 0.217 43 N C -0.611 175.003 175.510 0.173 0.000 1.124 43 N CA -0.194 52.991 53.050 0.224 0.000 0.843 43 N CB 0.117 38.694 38.487 0.149 0.000 1.024 43 N HN 0.334 nan 8.380 nan 0.000 0.501 44 K N -1.579 118.923 120.400 0.170 0.000 2.536 44 K HA 0.325 4.650 4.320 0.009 0.000 0.269 44 K C -0.135 176.429 176.600 -0.060 0.000 0.965 44 K CA -0.803 55.511 56.287 0.045 0.000 0.860 44 K CB 1.287 33.794 32.500 0.011 0.000 1.423 44 K HN -0.114 nan 8.250 nan 0.000 0.438 45 T N -2.711 111.768 114.554 -0.126 0.000 3.023 45 T HA 0.097 4.453 4.350 0.009 0.000 0.253 45 T C 0.148 174.651 174.700 -0.329 0.000 1.038 45 T CA 0.059 62.011 62.100 -0.246 0.000 0.962 45 T CB 0.056 68.823 68.868 -0.168 0.000 1.018 45 T HN 0.497 nan 8.240 nan 0.000 0.521 46 T N 2.972 117.367 114.554 -0.266 0.000 2.749 46 T HA 0.652 5.008 4.350 0.009 0.000 0.287 46 T C -0.682 173.822 174.700 -0.327 0.000 0.970 46 T CA -0.485 61.440 62.100 -0.292 0.000 0.980 46 T CB 0.859 69.613 68.868 -0.190 0.000 0.924 46 T HN 0.253 nan 8.240 nan 0.000 0.456 47 L N 3.637 124.614 121.223 -0.411 0.000 2.362 47 L HA 0.543 4.889 4.340 0.009 0.000 0.275 47 L C 0.042 176.771 176.870 -0.235 0.000 0.998 47 L CA -0.987 53.614 54.840 -0.397 0.000 0.820 47 L CB 1.990 43.741 42.059 -0.514 0.000 1.270 47 L HN 0.365 nan 8.230 nan 0.000 0.415 48 K N 2.965 123.234 120.400 -0.219 0.000 2.185 48 K HA 0.506 4.831 4.320 0.009 0.000 0.269 48 K C -1.327 175.216 176.600 -0.096 0.000 0.987 48 K CA -0.569 55.611 56.287 -0.178 0.000 0.865 48 K CB 1.558 33.956 32.500 -0.170 0.000 1.090 48 K HN 0.410 nan 8.250 nan 0.000 0.450 49 Y N -0.024 120.157 120.300 -0.198 0.000 2.536 49 Y HA 0.571 5.126 4.550 0.008 0.000 0.347 49 Y C -1.423 174.433 175.900 -0.073 0.000 1.000 49 Y CA -1.523 56.506 58.100 -0.118 0.000 1.051 49 Y CB 1.024 39.396 38.460 -0.147 0.000 1.259 49 Y HN 0.548 nan 8.280 nan 0.000 0.468 50 Y N 3.518 123.811 120.300 -0.011 0.000 2.425 50 Y HA 0.708 5.263 4.550 0.009 0.000 0.344 50 Y C -1.565 174.359 175.900 0.040 0.000 0.969 50 Y CA -1.698 56.315 58.100 -0.145 0.000 1.052 50 Y CB 1.492 39.819 38.460 -0.222 0.000 1.215 50 Y HN 0.736 nan 8.280 nan 0.000 0.451 51 I N 7.201 127.397 120.570 -0.623 0.000 2.355 51 I HA 0.206 4.382 4.170 0.009 0.000 0.288 51 I C -1.077 174.731 176.117 -0.515 0.000 0.999 51 I CA -0.823 60.330 61.300 -0.245 0.000 1.163 51 I CB 0.750 38.757 38.000 0.012 0.000 1.316 51 I HN 0.589 nan 8.210 nan 0.000 0.454 52 Y N 4.755 125.028 120.300 -0.046 0.000 2.526 52 Y HA 0.045 4.600 4.550 0.008 0.000 0.330 52 Y C 0.693 176.652 175.900 0.099 0.000 1.156 52 Y CA 0.208 58.380 58.100 0.120 0.000 1.419 52 Y CB 0.116 38.741 38.460 0.275 0.000 1.250 52 Y HN 0.520 nan 8.280 nan 0.000 0.540 53 N N 2.018 120.824 118.700 0.177 0.000 2.497 53 N HA 0.380 5.125 4.740 0.009 0.000 0.271 53 N C -0.896 174.691 175.510 0.128 0.000 1.142 53 N CA -0.319 52.790 53.050 0.098 0.000 0.965 53 N CB 0.681 39.202 38.487 0.057 0.000 1.077 53 N HN 0.580 nan 8.380 nan 0.000 0.462 54 S N -0.197 115.530 115.700 0.046 0.000 2.556 54 S HA 0.440 4.915 4.470 0.009 0.000 0.271 54 S C -0.522 174.049 174.600 -0.048 0.000 1.135 54 S CA -1.164 57.058 58.200 0.037 0.000 0.858 54 S CB 1.115 64.372 63.200 0.095 0.000 1.114 54 S HN 0.466 nan 8.310 nan 0.000 0.468 55 S N 1.488 117.175 115.700 -0.022 0.000 2.533 55 S HA 0.670 5.145 4.470 0.009 0.000 0.282 55 S C 0.141 174.704 174.600 -0.062 0.000 1.304 55 S CA -0.283 57.891 58.200 -0.043 0.000 1.063 55 S CB 0.594 63.787 63.200 -0.011 0.000 0.881 55 S HN 1.230 nan 8.310 nan 0.000 0.493 56 S N 0.015 115.660 115.700 -0.092 0.000 2.703 56 S HA 0.349 4.824 4.470 0.009 0.000 0.273 56 S C 0.274 174.848 174.600 -0.045 0.000 1.178 56 S CA -0.379 57.776 58.200 -0.074 0.000 0.838 56 S CB 0.536 63.628 63.200 -0.181 0.000 1.178 56 S HN 1.001 nan 8.310 nan 0.000 0.494 57 H N 1.362 120.387 119.070 -0.075 0.000 2.276 57 H HA 0.330 4.891 4.556 0.009 0.000 0.301 57 H C 0.553 175.837 175.328 -0.074 0.000 1.073 57 H CA 1.752 57.767 56.048 -0.055 0.000 1.311 57 H CB -0.228 29.516 29.762 -0.030 0.000 1.379 57 H HN 0.388 nan 8.280 nan 0.000 0.494 58 L N 2.683 123.822 121.223 -0.140 0.000 2.499 58 L HA 0.035 4.380 4.340 0.009 0.000 0.273 58 L C 0.865 177.581 176.870 -0.257 0.000 1.195 58 L CA 0.178 54.889 54.840 -0.215 0.000 0.882 58 L CB 0.669 42.643 42.059 -0.142 0.000 1.133 58 L HN 0.535 nan 8.230 nan 0.000 0.483 59 T N -1.002 113.414 114.554 -0.229 0.000 2.766 59 T HA 0.035 4.391 4.350 0.009 0.000 0.295 59 T C 1.232 175.812 174.700 -0.199 0.000 1.024 59 T CA -0.396 61.590 62.100 -0.190 0.000 1.018 59 T CB 0.910 69.692 68.868 -0.144 0.000 1.002 59 T HN 0.636 nan 8.240 nan 0.000 0.532 60 T N 1.048 115.506 114.554 -0.160 0.000 2.746 60 T HA -0.091 4.264 4.350 0.009 0.000 0.267 60 T C 2.178 176.815 174.700 -0.105 0.000 1.039 60 T CA 1.911 63.924 62.100 -0.146 0.000 1.142 60 T CB -0.825 67.988 68.868 -0.092 0.000 0.866 60 T HN 0.797 nan 8.240 nan 0.000 0.444 61 T N 1.942 116.448 114.554 -0.080 0.000 2.777 61 T HA -0.068 4.287 4.350 0.009 0.000 0.266 61 T C 1.945 176.614 174.700 -0.052 0.000 1.040 61 T CA 1.113 63.184 62.100 -0.048 0.000 1.141 61 T CB -0.243 68.601 68.868 -0.039 0.000 0.868 61 T HN 0.520 nan 8.240 nan 0.000 0.444 62 E N 0.867 121.018 120.200 -0.082 0.000 2.058 62 E HA -0.134 4.222 4.350 0.009 0.000 0.194 62 E C 2.580 179.127 176.600 -0.089 0.000 0.997 62 E CA 0.951 57.304 56.400 -0.078 0.000 0.801 62 E CB -0.100 29.541 29.700 -0.099 0.000 0.746 62 E HN 0.378 nan 8.360 nan 0.000 0.450 63 R N 0.754 121.160 120.500 -0.156 0.000 2.083 63 R HA -0.155 4.190 4.340 0.009 0.000 0.237 63 R C 2.302 178.582 176.300 -0.034 0.000 1.137 63 R CA 1.463 57.456 56.100 -0.178 0.000 0.951 63 R CB -0.172 29.875 30.300 -0.420 0.000 0.851 63 R HN 0.230 nan 8.270 nan 0.000 0.434 64 E N 0.160 120.355 120.200 -0.008 0.000 2.077 64 E HA -0.154 4.201 4.350 0.009 0.000 0.193 64 E C 1.741 178.391 176.600 0.083 0.000 0.989 64 E CA 0.913 57.357 56.400 0.073 0.000 0.800 64 E CB -0.049 29.695 29.700 0.074 0.000 0.746 64 E HN 0.309 nan 8.360 nan 0.000 0.452 65 N N 0.783 119.508 118.700 0.042 0.000 2.120 65 N HA -0.130 4.616 4.740 0.009 0.000 0.188 65 N C 1.670 177.204 175.510 0.040 0.000 1.024 65 N CA 1.276 54.353 53.050 0.046 0.000 0.852 65 N CB -0.372 38.129 38.487 0.024 0.000 1.003 65 N HN 0.126 nan 8.380 nan 0.000 0.424 66 A N 1.389 124.216 122.820 0.012 0.000 1.873 66 A HA -0.069 4.257 4.320 0.009 0.000 0.215 66 A C 2.120 179.691 177.584 -0.021 0.000 1.186 66 A CA 0.882 52.915 52.037 -0.007 0.000 0.616 66 A CB -0.428 18.551 19.000 -0.036 0.000 0.823 66 A HN 0.103 nan 8.150 nan 0.000 0.442 67 I N -0.336 120.227 120.570 -0.012 0.000 2.226 67 I HA -0.192 3.984 4.170 0.009 0.000 0.245 67 I C 2.533 178.652 176.117 0.004 0.000 1.100 67 I CA 1.665 62.932 61.300 -0.056 0.000 1.374 67 I CB -1.216 36.804 38.000 0.032 0.000 1.057 67 I HN 0.436 nan 8.210 nan 0.000 0.413 68 R N 0.681 121.264 120.500 0.137 0.000 2.091 68 R HA -0.148 4.197 4.340 0.009 0.000 0.238 68 R C 2.474 178.868 176.300 0.156 0.000 1.136 68 R CA 1.931 58.163 56.100 0.220 0.000 0.959 68 R CB 0.025 30.454 30.300 0.215 0.000 0.856 68 R HN 0.228 nan 8.270 nan 0.000 0.437 69 S N 0.266 116.017 115.700 0.085 0.000 2.368 69 S HA -0.124 4.351 4.470 0.009 0.000 0.225 69 S C 1.934 176.555 174.600 0.035 0.000 1.030 69 S CA 1.136 59.373 58.200 0.062 0.000 0.999 69 S CB -0.158 63.065 63.200 0.038 0.000 0.844 69 S HN 0.562 nan 8.310 nan 0.000 0.459 70 A N 0.941 123.743 122.820 -0.030 0.000 1.902 70 A HA -0.035 4.290 4.320 0.009 0.000 0.217 70 A C 1.825 179.368 177.584 -0.069 0.000 1.181 70 A CA 1.320 53.304 52.037 -0.087 0.000 0.623 70 A CB -0.889 17.996 19.000 -0.191 0.000 0.818 70 A HN 0.444 nan 8.150 nan 0.000 0.443 71 F N 0.275 120.153 119.950 -0.119 0.000 2.171 71 F HA -0.101 4.431 4.527 0.009 0.000 0.300 71 F C 2.771 178.614 175.800 0.072 0.000 1.090 71 F CA 0.804 58.650 58.000 -0.257 0.000 1.293 71 F CB -0.638 38.055 39.000 -0.511 0.000 1.013 71 F HN 0.260 nan 8.300 nan 0.000 0.486 72 A N 0.069 123.054 122.820 0.275 0.000 1.972 72 A HA -0.134 4.191 4.320 0.009 0.000 0.219 72 A C 2.271 179.966 177.584 0.185 0.000 1.169 72 A CA 1.316 53.497 52.037 0.240 0.000 0.635 72 A CB -1.048 18.050 19.000 0.164 0.000 0.810 72 A HN 0.395 nan 8.150 nan 0.000 0.446 73 L N -2.575 118.706 121.223 0.095 0.000 2.012 73 L HA -0.244 4.101 4.340 0.009 0.000 0.210 73 L C 2.633 179.480 176.870 -0.038 0.000 1.073 73 L CA 1.629 56.442 54.840 -0.045 0.000 0.748 73 L CB -0.593 41.339 42.059 -0.212 0.000 0.891 73 L HN 0.618 nan 8.230 nan 0.000 0.431 74 W N 0.094 121.472 121.300 0.129 0.000 2.407 74 W HA -0.161 4.505 4.660 0.010 0.000 0.305 74 W C 3.104 179.796 176.519 0.289 0.000 1.196 74 W CA 1.243 58.708 57.345 0.201 0.000 1.311 74 W CB -0.595 28.999 29.460 0.224 0.000 1.135 74 W HN 0.185 nan 8.180 nan 0.000 0.514 75 S N -0.321 115.744 115.700 0.608 0.000 2.382 75 S HA -0.203 4.273 4.470 0.009 0.000 0.228 75 S C 1.369 176.109 174.600 0.235 0.000 1.027 75 S CA 1.590 60.021 58.200 0.386 0.000 0.991 75 S CB -0.678 62.741 63.200 0.365 0.000 0.823 75 S HN 0.121 nan 8.310 nan 0.000 0.469 76 D N 1.644 122.182 120.400 0.231 0.000 2.218 76 D HA 0.008 4.654 4.640 0.009 0.000 0.204 76 D C 1.294 177.761 176.300 0.280 0.000 0.976 76 D CA 0.956 55.082 54.000 0.209 0.000 0.853 76 D CB -0.032 40.868 40.800 0.166 0.000 0.939 76 D HN 0.387 nan 8.370 nan 0.000 0.481 77 K N 0.092 120.651 120.400 0.264 0.000 2.455 77 K HA 0.190 4.515 4.320 0.009 0.000 0.206 77 K C 0.275 177.053 176.600 0.296 0.000 1.027 77 K CA -0.052 56.445 56.287 0.350 0.000 1.113 77 K CB 1.061 33.711 32.500 0.252 0.000 0.850 77 K HN 0.130 nan 8.250 nan 0.000 0.503 78 S N -1.355 114.436 115.700 0.153 0.000 2.705 78 S HA 0.230 4.705 4.470 0.009 0.000 0.280 78 S C 0.765 175.349 174.600 -0.028 0.000 1.174 78 S CA -0.459 57.831 58.200 0.150 0.000 0.823 78 S CB 1.294 64.661 63.200 0.279 0.000 1.162 78 S HN 0.051 nan 8.310 nan 0.000 0.487 79 T N -0.533 114.013 114.554 -0.014 0.000 3.148 79 T HA 0.322 4.677 4.350 0.009 0.000 0.253 79 T C 0.509 175.127 174.700 -0.136 0.000 1.134 79 T CA -0.051 62.002 62.100 -0.078 0.000 1.051 79 T CB -0.841 68.011 68.868 -0.026 0.000 0.959 79 T HN 0.473 nan 8.240 nan 0.000 0.525 80 L N 1.426 122.540 121.223 -0.181 0.000 2.375 80 L HA 0.559 4.904 4.340 0.009 0.000 0.271 80 L C 0.053 176.635 176.870 -0.480 0.000 1.107 80 L CA -0.729 53.854 54.840 -0.427 0.000 0.806 80 L CB 1.402 43.104 42.059 -0.595 0.000 1.146 80 L HN 0.068 nan 8.230 nan 0.000 0.447 81 S N 1.216 116.531 115.700 -0.642 0.000 2.526 81 S HA 0.703 5.178 4.470 0.009 0.000 0.293 81 S C -1.047 173.115 174.600 -0.730 0.000 1.092 81 S CA -0.475 57.431 58.200 -0.490 0.000 0.980 81 S CB 1.389 64.438 63.200 -0.251 0.000 1.048 81 S HN 0.241 nan 8.310 nan 0.000 0.483 82 F N 3.003 122.879 119.950 -0.124 0.000 2.477 82 F HA 0.596 5.130 4.527 0.011 0.000 0.335 82 F C 0.097 175.843 175.800 -0.091 0.000 1.130 82 F CA -0.957 56.914 58.000 -0.216 0.000 0.948 82 F CB 1.063 39.757 39.000 -0.511 0.000 1.154 82 F HN 0.431 nan 8.300 nan 0.000 0.439 83 I N 0.287 120.844 120.570 -0.021 0.000 2.509 83 I HA 0.566 4.741 4.170 0.009 0.000 0.293 83 I C -0.941 174.841 176.117 -0.558 0.000 1.020 83 I CA -0.968 60.229 61.300 -0.172 0.000 1.088 83 I CB 2.060 39.972 38.000 -0.146 0.000 1.267 83 I HN 0.583 nan 8.210 nan 0.000 0.430 84 Q N 5.168 124.526 119.800 -0.736 0.000 2.294 84 Q HA 0.540 4.885 4.340 0.009 0.000 0.257 84 Q C -0.748 174.815 176.000 -0.729 0.000 0.955 84 Q CA -0.696 54.423 55.803 -1.139 0.000 0.936 84 Q CB 1.634 29.813 28.738 -0.932 0.000 1.188 84 Q HN 0.744 nan 8.270 nan 0.000 0.420 85 V N 1.713 121.206 119.914 -0.703 0.000 3.096 85 V HA 0.443 4.568 4.120 0.009 0.000 0.319 85 V C -0.765 174.959 176.094 -0.616 0.000 1.103 85 V CA -0.480 61.545 62.300 -0.458 0.000 1.016 85 V CB 1.239 32.940 31.823 -0.205 0.000 1.090 85 V HN 0.884 nan 8.190 nan 0.000 0.449 86 Y N 0.362 120.699 120.300 0.061 0.000 2.682 86 Y HA 0.479 5.035 4.550 0.009 0.000 0.251 86 Y C 0.627 176.612 175.900 0.141 0.000 1.172 86 Y CA -0.381 57.818 58.100 0.166 0.000 1.186 86 Y CB 0.523 39.011 38.460 0.046 0.000 1.216 86 Y HN 0.742 nan 8.280 nan 0.000 0.540 87 N N 1.471 120.194 118.700 0.039 0.000 2.491 87 N HA 0.222 4.967 4.740 0.009 0.000 0.274 87 N C -2.256 172.993 175.510 -0.436 0.000 1.023 87 N CA -2.618 50.322 53.050 -0.184 0.000 0.902 87 N CB 2.198 40.635 38.487 -0.085 0.000 1.267 87 N HN -0.160 nan 8.380 nan 0.000 0.503 88 P HA -0.098 nan 4.420 nan 0.000 0.219 88 P C 0.497 177.607 177.300 -0.315 0.000 1.146 88 P CA 1.036 63.616 63.100 -0.868 0.000 0.808 88 P CB 0.497 31.612 31.700 -0.974 0.000 0.779 89 N N 0.078 118.645 118.700 -0.222 0.000 2.381 89 N HA -0.111 4.634 4.740 0.009 0.000 0.182 89 N C 1.717 177.181 175.510 -0.077 0.000 1.025 89 N CA 0.926 53.914 53.050 -0.104 0.000 0.888 89 N CB -0.337 38.104 38.487 -0.076 0.000 0.965 89 N HN 0.425 nan 8.380 nan 0.000 0.438 90 Q N -0.059 119.680 119.800 -0.100 0.000 2.425 90 Q HA 0.244 4.589 4.340 0.009 0.000 0.204 90 Q C 0.222 176.178 176.000 -0.074 0.000 0.933 90 Q CA -0.094 55.665 55.803 -0.074 0.000 0.939 90 Q CB 0.478 29.173 28.738 -0.073 0.000 1.044 90 Q HN 0.212 nan 8.270 nan 0.000 0.513 91 A N 0.722 123.496 122.820 -0.076 0.000 2.327 91 A HA 0.119 4.444 4.320 0.009 0.000 0.283 91 A C 0.125 177.697 177.584 -0.020 0.000 1.127 91 A CA -0.543 51.462 52.037 -0.052 0.000 0.810 91 A CB 0.549 19.544 19.000 -0.007 0.000 1.066 91 A HN 0.073 nan 8.150 nan 0.000 0.492 92 D N 1.024 121.386 120.400 -0.064 0.000 2.162 92 D HA 0.046 4.691 4.640 0.009 0.000 0.203 92 D C 0.188 176.516 176.300 0.046 0.000 0.967 92 D CA 1.461 55.413 54.000 -0.081 0.000 0.840 92 D CB 0.181 40.707 40.800 -0.457 0.000 0.972 92 D HN 0.536 nan 8.370 nan 0.000 0.482 93 I N 0.874 121.466 120.570 0.036 0.000 2.433 93 I HA 0.215 4.391 4.170 0.009 0.000 0.292 93 I C -0.287 175.928 176.117 0.163 0.000 1.001 93 I CA -0.542 60.845 61.300 0.146 0.000 1.119 93 I CB 1.895 40.001 38.000 0.176 0.000 1.289 93 I HN -0.433 nan 8.210 nan 0.000 0.438 94 K N 7.111 127.573 120.400 0.104 0.000 2.376 94 K HA 0.668 4.994 4.320 0.009 0.000 0.257 94 K C -1.183 175.545 176.600 0.214 0.000 0.939 94 K CA -0.469 55.911 56.287 0.155 0.000 0.809 94 K CB 2.395 34.857 32.500 -0.064 0.000 1.121 94 K HN 0.448 nan 8.250 nan 0.000 0.425 95 I N 4.018 124.795 120.570 0.346 0.000 2.406 95 I HA 0.351 4.527 4.170 0.009 0.000 0.290 95 I C -0.557 175.798 176.117 0.397 0.000 0.999 95 I CA -0.689 60.778 61.300 0.278 0.000 1.124 95 I CB 1.462 39.609 38.000 0.245 0.000 1.289 95 I HN 0.531 nan 8.210 nan 0.000 0.441 96 K N 4.884 125.445 120.400 0.269 0.000 2.532 96 K HA 0.464 4.789 4.320 0.009 0.000 0.265 96 K C -1.799 174.887 176.600 0.144 0.000 0.948 96 K CA -0.948 55.518 56.287 0.298 0.000 0.842 96 K CB 2.180 34.742 32.500 0.104 0.000 1.392 96 K HN 0.407 nan 8.250 nan 0.000 0.436 97 W N 2.088 123.455 121.300 0.113 0.000 2.335 97 W HA 0.258 4.923 4.660 0.009 0.000 0.307 97 W C -0.277 176.242 176.519 -0.000 0.000 1.117 97 W CA -0.127 57.264 57.345 0.078 0.000 1.228 97 W CB 1.580 31.067 29.460 0.046 0.000 1.240 97 W HN 0.527 nan 8.180 nan 0.000 0.468 98 E N 2.384 122.633 120.200 0.082 0.000 2.299 98 E HA 0.473 4.828 4.350 0.009 0.000 0.265 98 E C -0.786 175.882 176.600 0.113 0.000 0.911 98 E CA -0.993 55.374 56.400 -0.055 0.000 0.789 98 E CB 3.088 32.422 29.700 -0.611 0.000 1.246 98 E HN 0.281 nan 8.360 nan 0.000 0.427 99 K N 0.082 120.574 120.400 0.154 0.000 2.378 99 K HA 0.534 4.859 4.320 0.009 0.000 0.252 99 K C 0.333 177.141 176.600 0.346 0.000 0.931 99 K CA -0.276 56.162 56.287 0.253 0.000 0.794 99 K CB 2.111 34.710 32.500 0.166 0.000 1.181 99 K HN 0.741 nan 8.250 nan 0.000 0.425 100 G N 2.801 111.844 108.800 0.404 0.000 2.627 100 G HA2 -0.326 3.640 3.960 0.009 0.000 0.312 100 G HA3 -0.326 3.640 3.960 0.009 0.000 0.312 100 G C -0.353 174.750 174.900 0.339 0.000 1.299 100 G CA -0.278 45.015 45.100 0.322 0.000 0.989 100 G HN 0.674 nan 8.290 nan 0.000 0.547 101 N N 2.634 121.446 118.700 0.187 0.000 2.427 101 N HA 0.200 4.946 4.740 0.009 0.000 0.269 101 N C 0.772 176.372 175.510 0.150 0.000 1.235 101 N CA 0.803 53.907 53.050 0.091 0.000 0.934 101 N CB 0.091 38.601 38.487 0.039 0.000 1.121 101 N HN 0.786 nan 8.380 nan 0.000 0.480 102 H N 0.468 119.567 119.070 0.048 0.000 2.649 102 H HA 0.272 4.833 4.556 0.008 0.000 0.258 102 H C 0.825 176.186 175.328 0.055 0.000 1.165 102 H CA -0.068 56.011 56.048 0.052 0.000 1.006 102 H CB 0.021 29.812 29.762 0.049 0.000 1.743 102 H HN 0.619 nan 8.280 nan 0.000 0.609 103 G N 2.714 111.447 108.800 -0.111 0.000 2.141 103 G HA2 -0.304 3.661 3.960 0.009 0.000 0.242 103 G HA3 -0.304 3.661 3.960 0.009 0.000 0.242 103 G C 0.314 175.191 174.900 -0.038 0.000 0.982 103 G CA 0.488 45.569 45.100 -0.032 0.000 0.662 103 G HN 0.613 nan 8.290 nan 0.000 0.527 104 D N -0.944 119.335 120.400 -0.201 0.000 2.479 104 D HA 0.412 5.057 4.640 0.009 0.000 0.218 104 D C 1.656 177.880 176.300 -0.126 0.000 1.177 104 D CA 0.519 54.360 54.000 -0.264 0.000 0.830 104 D CB -0.379 40.101 40.800 -0.534 0.000 1.014 104 D HN 1.471 nan 8.370 nan 0.000 0.503 105 G N 0.131 108.835 108.800 -0.160 0.000 2.179 105 G HA2 -0.314 3.652 3.960 0.009 0.000 0.260 105 G HA3 -0.314 3.652 3.960 0.009 0.000 0.260 105 G C -0.295 174.343 174.900 -0.436 0.000 0.977 105 G CA 0.306 45.278 45.100 -0.213 0.000 0.641 105 G HN 0.372 nan 8.290 nan 0.000 0.533 106 Y N 1.268 121.301 120.300 -0.445 0.000 2.658 106 Y HA 0.435 4.990 4.550 0.009 0.000 0.362 106 Y C -2.171 173.416 175.900 -0.522 0.000 1.017 106 Y CA -2.436 55.324 58.100 -0.567 0.000 1.134 106 Y CB 1.374 39.224 38.460 -1.018 0.000 1.144 106 Y HN 0.047 nan 8.280 nan 0.000 0.655 107 P HA 0.018 nan 4.420 nan 0.000 0.271 107 P C -0.465 176.800 177.300 -0.057 0.000 1.218 107 P CA 0.058 63.075 63.100 -0.139 0.000 0.780 107 P CB 0.651 32.310 31.700 -0.069 0.000 0.901 108 F N 2.025 122.145 119.950 0.283 0.000 2.462 108 F HA 0.080 4.612 4.527 0.009 0.000 0.360 108 F C 1.001 176.874 175.800 0.121 0.000 1.134 108 F CA 0.425 58.554 58.000 0.214 0.000 1.148 108 F CB -0.270 38.856 39.000 0.210 0.000 1.147 108 F HN 0.367 nan 8.300 nan 0.000 0.550 109 D N 3.381 123.931 120.400 0.250 0.000 2.823 109 D HA -0.122 4.524 4.640 0.009 0.000 0.248 109 D C 0.267 176.610 176.300 0.071 0.000 1.076 109 D CA 0.763 54.842 54.000 0.132 0.000 0.760 109 D CB -0.856 40.014 40.800 0.115 0.000 1.065 109 D HN 0.903 nan 8.370 nan 0.000 0.432 110 G N 0.429 109.247 108.800 0.030 0.000 5.374 110 G HA2 0.162 4.127 3.960 0.009 0.000 0.198 110 G HA3 0.162 4.127 3.960 0.009 0.000 0.198 110 G C 0.401 175.249 174.900 -0.087 0.000 0.812 110 G CA -0.091 44.992 45.100 -0.028 0.000 0.614 110 G HN 0.272 nan 8.290 nan 0.000 0.357 111 N N -0.839 117.822 118.700 -0.066 0.000 2.070 111 N HA -0.026 4.719 4.740 0.009 0.000 0.284 111 N C -0.249 175.224 175.510 -0.061 0.000 1.046 111 N CA 0.208 53.193 53.050 -0.110 0.000 0.730 111 N CB 0.964 39.358 38.487 -0.156 0.000 1.826 111 N HN 0.145 nan 8.380 nan 0.000 0.704 112 T N 0.871 115.415 114.554 -0.016 0.000 2.761 112 T HA 0.396 4.751 4.350 0.009 0.000 0.296 112 T C 0.290 175.026 174.700 0.060 0.000 0.934 112 T CA -0.263 61.848 62.100 0.018 0.000 1.091 112 T CB 1.365 70.250 68.868 0.028 0.000 0.896 112 T HN 0.198 nan 8.240 nan 0.000 0.515 113 G N 3.572 112.434 108.800 0.102 0.000 2.356 113 G HA2 0.567 4.532 3.960 0.009 0.000 0.300 113 G HA3 0.567 4.532 3.960 0.009 0.000 0.300 113 G C -0.158 174.958 174.900 0.359 0.000 1.107 113 G CA -0.661 44.573 45.100 0.223 0.000 0.960 113 G HN 0.858 nan 8.290 nan 0.000 0.418 114 I N 0.364 121.119 120.570 0.308 0.000 2.689 114 I HA 0.666 4.842 4.170 0.009 0.000 0.299 114 I C 0.886 177.126 176.117 0.204 0.000 1.059 114 I CA -1.216 60.214 61.300 0.215 0.000 1.055 114 I CB 1.852 39.897 38.000 0.074 0.000 1.243 114 I HN 0.549 nan 8.210 nan 0.000 0.425 115 L N 1.460 122.715 121.223 0.053 0.000 3.542 115 L HA -0.326 4.019 4.340 0.009 0.000 0.060 115 L C 0.564 177.570 176.870 0.227 0.000 4.389 115 L CA 1.556 56.448 54.840 0.087 0.000 0.557 115 L CB -1.874 40.229 42.059 0.073 0.000 3.528 115 L HN 1.163 nan 8.230 nan 0.000 0.847 116 A N -0.934 122.040 122.820 0.257 0.000 2.566 116 A HA 0.721 5.046 4.320 0.009 0.000 0.290 116 A C -1.246 176.382 177.584 0.073 0.000 1.071 116 A CA 0.012 52.101 52.037 0.087 0.000 0.658 116 A CB 1.220 20.096 19.000 -0.208 0.000 1.285 116 A HN 0.694 nan 8.150 nan 0.000 0.427 117 H N -1.130 117.913 119.070 -0.044 0.000 3.064 117 H HA 0.849 5.410 4.556 0.008 0.000 0.352 117 H C -0.798 174.247 175.328 -0.471 0.000 1.260 117 H CA -0.415 55.462 56.048 -0.284 0.000 1.160 117 H CB 1.373 30.886 29.762 -0.415 0.000 1.879 117 H HN 1.670 nan 8.280 nan 0.000 0.544 118 A N 1.648 124.193 122.820 -0.457 0.000 2.515 118 A HA 0.677 5.002 4.320 0.009 0.000 0.296 118 A C -1.809 175.326 177.584 -0.748 0.000 1.094 118 A CA -0.758 51.008 52.037 -0.452 0.000 0.718 118 A CB 1.661 20.493 19.000 -0.279 0.000 1.307 118 A HN 0.422 nan 8.150 nan 0.000 0.408 119 F N 0.033 119.763 119.950 -0.368 0.000 2.470 119 F HA 0.599 5.131 4.527 0.008 0.000 0.329 119 F C -0.099 175.517 175.800 -0.306 0.000 1.072 119 F CA -0.206 57.577 58.000 -0.361 0.000 0.989 119 F CB 1.160 40.060 39.000 -0.167 0.000 1.193 119 F HN 0.548 nan 8.300 nan 0.000 0.481 120 Y N 1.615 121.952 120.300 0.062 0.000 2.281 120 Y HA 0.273 4.828 4.550 0.008 0.000 0.337 120 Y C -1.919 173.928 175.900 -0.089 0.000 1.304 120 Y CA -2.044 56.041 58.100 -0.025 0.000 1.465 120 Y CB -0.226 38.189 38.460 -0.076 0.000 1.350 120 Y HN 0.302 nan 8.280 nan 0.000 0.575 121 P HA 0.081 nan 4.420 nan 0.000 0.271 121 P C -2.609 174.473 177.300 -0.364 0.000 1.244 121 P CA -1.115 61.627 63.100 -0.597 0.000 0.793 121 P CB -0.118 30.964 31.700 -1.030 0.000 0.984 122 P HA 0.051 nan 4.420 nan 0.000 0.268 122 P C -1.711 175.487 177.300 -0.169 0.000 1.205 122 P CA -0.785 62.197 63.100 -0.197 0.000 0.771 122 P CB -0.484 31.134 31.700 -0.137 0.000 0.858 123 P HA 0.030 nan 4.420 nan 0.000 0.245 123 P C 0.912 178.189 177.300 -0.038 0.000 1.203 123 P CA 0.516 63.580 63.100 -0.059 0.000 0.792 123 P CB 0.023 31.696 31.700 -0.044 0.000 0.997 124 A N 0.987 123.784 122.820 -0.040 0.000 1.972 124 A HA -0.007 4.318 4.320 0.009 0.000 0.219 124 A C 2.457 180.087 177.584 0.076 0.000 1.169 124 A CA 1.827 53.867 52.037 0.005 0.000 0.635 124 A CB -1.808 17.179 19.000 -0.022 0.000 0.810 124 A HN 0.290 nan 8.150 nan 0.000 0.446 125 G N -1.363 107.484 108.800 0.078 0.000 2.484 125 G HA2 0.315 4.281 3.960 0.009 0.000 0.218 125 G HA3 0.315 4.281 3.960 0.009 0.000 0.218 125 G C 1.304 176.236 174.900 0.054 0.000 1.130 125 G CA 0.854 46.030 45.100 0.128 0.000 0.784 125 G HN 1.517 nan 8.290 nan 0.000 0.543 126 G N 0.905 109.712 108.800 0.012 0.000 2.596 126 G HA2 -0.386 3.579 3.960 0.009 0.000 0.295 126 G HA3 -0.386 3.579 3.960 0.009 0.000 0.295 126 G C 1.031 175.881 174.900 -0.083 0.000 1.240 126 G CA 0.411 45.497 45.100 -0.023 0.000 0.985 126 G HN 0.334 nan 8.290 nan 0.000 0.555 127 N N -0.257 118.348 118.700 -0.159 0.000 2.453 127 N HA -0.013 4.732 4.740 0.009 0.000 0.183 127 N C 1.483 176.640 175.510 -0.588 0.000 1.041 127 N CA 1.381 54.240 53.050 -0.318 0.000 0.900 127 N CB -0.058 38.201 38.487 -0.381 0.000 0.961 127 N HN 0.570 nan 8.380 nan 0.000 0.443 128 Y N 0.522 120.514 120.300 -0.514 0.000 2.524 128 Y HA 0.381 4.936 4.550 0.009 0.000 0.266 128 Y C 0.915 176.570 175.900 -0.407 0.000 1.180 128 Y CA -0.702 56.827 58.100 -0.952 0.000 1.244 128 Y CB 0.086 37.482 38.460 -1.773 0.000 1.125 128 Y HN -0.121 nan 8.280 nan 0.000 0.524 129 A N 0.425 123.248 122.820 0.004 0.000 2.567 129 A HA 0.360 4.685 4.320 0.009 0.000 0.240 129 A C 1.639 179.452 177.584 0.382 0.000 1.053 129 A CA 1.055 53.189 52.037 0.162 0.000 0.755 129 A CB -0.713 18.329 19.000 0.070 0.000 0.978 129 A HN 0.970 nan 8.150 nan 0.000 0.507 130 G N 1.494 110.552 108.800 0.430 0.000 2.179 130 G HA2 -0.217 3.748 3.960 0.009 0.000 0.260 130 G HA3 -0.217 3.748 3.960 0.009 0.000 0.260 130 G C 0.196 175.319 174.900 0.372 0.000 0.977 130 G CA 0.532 45.938 45.100 0.511 0.000 0.641 130 G HN 1.076 nan 8.290 nan 0.000 0.533 131 H N -0.643 118.558 119.070 0.219 0.000 2.580 131 H HA 0.469 5.030 4.556 0.008 0.000 0.322 131 H C -0.458 174.910 175.328 0.067 0.000 1.082 131 H CA -0.130 56.025 56.048 0.178 0.000 1.383 131 H CB 1.906 31.755 29.762 0.145 0.000 1.450 131 H HN 0.234 nan 8.280 nan 0.000 0.505 132 L N 4.637 125.893 121.223 0.055 0.000 2.376 132 L HA 0.266 4.611 4.340 0.009 0.000 0.275 132 L C -1.157 175.595 176.870 -0.196 0.000 0.987 132 L CA -0.562 54.161 54.840 -0.196 0.000 0.828 132 L CB 0.965 42.864 42.059 -0.266 0.000 1.249 132 L HN 0.634 nan 8.230 nan 0.000 0.409 133 H N 5.059 123.893 119.070 -0.392 0.000 2.505 133 H HA 0.496 5.058 4.556 0.009 0.000 0.338 133 H C -1.175 173.757 175.328 -0.660 0.000 1.057 133 H CA -0.634 55.173 56.048 -0.402 0.000 1.202 133 H CB 1.333 30.973 29.762 -0.203 0.000 1.466 133 H HN 0.501 nan 8.280 nan 0.000 0.499 134 F N 0.901 120.557 119.950 -0.489 0.000 2.425 134 F HA 0.074 4.606 4.527 0.009 0.000 0.331 134 F C 0.733 176.209 175.800 -0.541 0.000 1.085 134 F CA -0.869 56.722 58.000 -0.681 0.000 1.028 134 F CB 0.982 38.999 39.000 -1.638 0.000 1.177 134 F HN 0.522 nan 8.300 nan 0.000 0.487 135 D N 1.879 121.981 120.400 -0.496 0.000 2.346 135 D HA 0.097 4.742 4.640 0.009 0.000 0.260 135 D C 0.993 177.391 176.300 0.163 0.000 1.252 135 D CA 0.514 54.015 54.000 -0.831 0.000 0.895 135 D CB 0.814 41.026 40.800 -0.979 0.000 1.097 135 D HN 0.789 nan 8.370 nan 0.000 0.489 136 D N 3.170 123.692 120.400 0.204 0.000 2.350 136 D HA -0.143 4.502 4.640 0.009 0.000 0.216 136 D C 1.022 177.453 176.300 0.219 0.000 0.968 136 D CA 0.670 54.899 54.000 0.383 0.000 0.894 136 D CB -0.007 nan 40.800 nan 0.000 0.909 136 D HN 0.406 nan 8.370 nan 0.000 0.520 137 D N -0.210 120.244 120.400 0.090 0.000 2.339 137 D HA 0.043 4.688 4.640 0.009 0.000 0.217 137 D C 0.485 176.733 176.300 -0.087 0.000 1.050 137 D CA 0.093 54.102 54.000 0.015 0.000 0.856 137 D CB 0.284 41.091 40.800 0.012 0.000 0.922 137 D HN 0.386 nan 8.370 nan 0.000 0.518 138 E N 0.855 120.949 120.200 -0.177 0.000 2.373 138 E HA 0.052 4.407 4.350 0.009 0.000 0.263 138 E C 0.168 176.427 176.600 -0.567 0.000 1.073 138 E CA -0.149 55.941 56.400 -0.515 0.000 0.894 138 E CB 0.874 29.971 29.700 -1.006 0.000 1.008 138 E HN 0.076 nan 8.360 nan 0.000 0.420 139 N N 3.042 121.422 118.700 -0.534 0.000 2.807 139 N HA 0.024 4.769 4.740 0.009 0.000 0.259 139 N C -0.888 174.402 175.510 -0.367 0.000 1.149 139 N CA -0.387 52.453 53.050 -0.350 0.000 1.042 139 N CB 0.248 38.581 38.487 -0.257 0.000 1.367 139 N HN 0.203 nan 8.380 nan 0.000 0.516 140 W N 2.232 123.525 121.300 -0.013 0.000 2.216 140 W HA 0.160 4.826 4.660 0.009 0.000 0.326 140 W C 0.703 177.235 176.519 0.021 0.000 1.319 140 W CA -0.440 56.908 57.345 0.005 0.000 1.213 140 W CB 0.840 30.320 29.460 0.033 0.000 1.171 140 W HN 0.295 nan 8.180 nan 0.000 0.557 141 S N 2.239 118.103 115.700 0.273 0.000 2.595 141 S HA 0.607 5.083 4.470 0.009 0.000 0.281 141 S C -0.238 174.457 174.600 0.157 0.000 1.117 141 S CA -0.954 57.351 58.200 0.176 0.000 0.873 141 S CB 1.326 64.592 63.200 0.110 0.000 1.108 141 S HN 0.648 nan 8.310 nan 0.000 0.477 142 I N -2.158 118.477 120.570 0.108 0.000 4.288 142 I HA 0.506 4.681 4.170 0.009 0.000 0.331 142 I C 0.062 176.220 176.117 0.067 0.000 1.322 142 I CA -0.370 60.978 61.300 0.079 0.000 1.149 142 I CB 0.115 38.143 38.000 0.047 0.000 1.112 142 I HN 0.419 nan 8.210 nan 0.000 0.403 143 N N 1.566 120.306 118.700 0.067 0.000 2.536 143 N HA 0.271 5.017 4.740 0.009 0.000 0.286 143 N C 0.821 176.363 175.510 0.054 0.000 1.577 143 N CA 0.736 53.818 53.050 0.053 0.000 0.883 143 N CB 1.636 40.148 38.487 0.041 0.000 1.390 143 N HN 0.561 nan 8.380 nan 0.000 0.491 144 G N 0.564 109.405 108.800 0.068 0.000 2.213 144 G HA2 -0.341 3.624 3.960 0.009 0.000 0.226 144 G HA3 -0.341 3.624 3.960 0.009 0.000 0.226 144 G C 1.051 175.985 174.900 0.056 0.000 0.992 144 G CA 0.605 45.744 45.100 0.065 0.000 0.632 144 G HN 0.437 nan 8.290 nan 0.000 0.511 145 S N -0.089 115.639 115.700 0.047 0.000 2.522 145 S HA 0.537 5.013 4.470 0.009 0.000 0.227 145 S C 1.408 176.010 174.600 0.003 0.000 0.986 145 S CA 1.285 59.499 58.200 0.023 0.000 0.929 145 S CB 0.409 63.620 63.200 0.018 0.000 0.769 145 S HN 1.846 nan 8.310 nan 0.000 0.529 146 G N 0.813 109.621 108.800 0.013 0.000 3.187 146 G HA2 0.539 4.504 3.960 0.009 0.000 0.175 146 G HA3 0.539 4.504 3.960 0.009 0.000 0.175 146 G C -1.126 173.757 174.900 -0.028 0.000 1.112 146 G CA -0.760 44.315 45.100 -0.041 0.000 0.821 146 G HN 0.199 nan 8.290 nan 0.000 0.636 147 I N 1.948 122.425 120.570 -0.155 0.000 2.352 147 I HA 0.211 4.386 4.170 0.009 0.000 0.290 147 I C -0.397 175.788 176.117 0.113 0.000 1.036 147 I CA -0.657 60.510 61.300 -0.222 0.000 1.336 147 I CB 0.654 38.253 38.000 -0.668 0.000 1.407 147 I HN 0.389 nan 8.210 nan 0.000 0.497 148 D N 4.709 125.273 120.400 0.273 0.000 2.401 148 D HA 0.026 4.671 4.640 0.009 0.000 0.254 148 D C 0.937 177.452 176.300 0.357 0.000 1.192 148 D CA -0.164 54.023 54.000 0.313 0.000 0.885 148 D CB 1.003 41.986 40.800 0.305 0.000 1.147 148 D HN 0.375 nan 8.370 nan 0.000 0.478 149 L N 5.222 126.614 121.223 0.280 0.000 2.044 149 L HA 0.016 4.361 4.340 0.009 0.000 0.205 149 L C 1.825 178.726 176.870 0.052 0.000 1.075 149 L CA 1.451 56.361 54.840 0.117 0.000 0.747 149 L CB -0.418 41.623 42.059 -0.030 0.000 0.903 149 L HN 0.688 nan 8.230 nan 0.000 0.435 150 I N -0.992 119.618 120.570 0.067 0.000 2.208 150 I HA -0.338 3.837 4.170 0.009 0.000 0.245 150 I C 2.209 178.384 176.117 0.096 0.000 1.097 150 I CA 1.690 63.017 61.300 0.046 0.000 1.363 150 I CB -0.731 37.292 38.000 0.038 0.000 1.051 150 I HN 0.280 nan 8.210 nan 0.000 0.413 151 T N 0.558 115.209 114.554 0.161 0.000 2.652 151 T HA -0.155 4.200 4.350 0.009 0.000 0.267 151 T C 1.983 176.841 174.700 0.262 0.000 1.039 151 T CA 1.621 63.846 62.100 0.209 0.000 1.153 151 T CB -0.339 68.702 68.868 0.288 0.000 0.863 151 T HN 0.112 nan 8.240 nan 0.000 0.428 152 V N 1.572 121.676 119.914 0.316 0.000 2.358 152 V HA -0.104 4.022 4.120 0.009 0.000 0.246 152 V C 2.879 179.141 176.094 0.281 0.000 1.047 152 V CA 1.523 64.021 62.300 0.331 0.000 1.035 152 V CB -1.238 30.851 31.823 0.443 0.000 0.658 152 V HN 0.526 nan 8.190 nan 0.000 0.452 153 A N 0.234 123.199 122.820 0.242 0.000 1.908 153 A HA -0.178 4.147 4.320 0.009 0.000 0.218 153 A C 2.424 180.030 177.584 0.036 0.000 1.181 153 A CA 2.278 54.408 52.037 0.155 0.000 0.627 153 A CB -0.808 18.217 19.000 0.042 0.000 0.818 153 A HN 0.578 nan 8.150 nan 0.000 0.445 154 A N -1.050 121.833 122.820 0.106 0.000 1.933 154 A HA -0.155 4.171 4.320 0.009 0.000 0.218 154 A C 1.984 179.783 177.584 0.359 0.000 1.175 154 A CA 2.047 54.215 52.037 0.220 0.000 0.628 154 A CB -0.879 18.195 19.000 0.122 0.000 0.814 154 A HN 0.823 nan 8.150 nan 0.000 0.444 155 H N -0.249 118.923 119.070 0.170 0.000 2.293 155 H HA -0.110 4.452 4.556 0.010 0.000 0.300 155 H C 1.926 177.240 175.328 -0.024 0.000 1.082 155 H CA 1.951 58.072 56.048 0.121 0.000 1.308 155 H CB 0.067 29.905 29.762 0.127 0.000 1.375 155 H HN 0.360 nan 8.280 nan 0.000 0.495 156 E N 0.397 120.656 120.200 0.100 0.000 2.153 156 E HA -0.123 4.232 4.350 0.009 0.000 0.194 156 E C 2.507 178.990 176.600 -0.195 0.000 0.988 156 E CA 0.954 57.336 56.400 -0.030 0.000 0.811 156 E CB -0.149 29.472 29.700 -0.132 0.000 0.746 156 E HN 0.633 nan 8.360 nan 0.000 0.466 157 I N 0.808 121.225 120.570 -0.256 0.000 2.286 157 I HA -0.185 3.990 4.170 0.009 0.000 0.248 157 I C 2.439 178.198 176.117 -0.596 0.000 1.115 157 I CA 1.163 62.202 61.300 -0.435 0.000 1.392 157 I CB -0.504 37.121 38.000 -0.626 0.000 1.065 157 I HN 0.109 nan 8.210 nan 0.000 0.418 158 G N 0.267 108.683 108.800 -0.640 0.000 2.476 158 G HA2 -0.277 3.689 3.960 0.009 0.000 0.218 158 G HA3 -0.277 3.689 3.960 0.009 0.000 0.218 158 G C 1.514 176.178 174.900 -0.392 0.000 1.164 158 G CA 0.865 45.526 45.100 -0.731 0.000 0.768 158 G HN 0.360 nan 8.290 nan 0.000 0.560 159 H N 0.420 119.325 119.070 -0.275 0.000 2.353 159 H HA 0.043 4.604 4.556 0.008 0.000 0.300 159 H C 2.783 177.985 175.328 -0.210 0.000 1.090 159 H CA 1.009 56.890 56.048 -0.279 0.000 1.327 159 H CB -0.498 28.959 29.762 -0.510 0.000 1.383 159 H HN 0.271 nan 8.280 nan 0.000 0.508 160 L N 0.360 121.559 121.223 -0.038 0.000 2.127 160 L HA -0.170 4.175 4.340 0.009 0.000 0.211 160 L C 2.283 179.361 176.870 0.347 0.000 1.089 160 L CA 0.780 55.698 54.840 0.131 0.000 0.757 160 L CB -0.317 41.822 42.059 0.133 0.000 0.899 160 L HN 0.176 nan 8.230 nan 0.000 0.434 161 L N -0.897 120.448 121.223 0.204 0.000 2.492 161 L HA 0.121 4.467 4.340 0.009 0.000 0.223 161 L C 1.347 178.397 176.870 0.300 0.000 1.132 161 L CA 0.656 55.712 54.840 0.360 0.000 0.850 161 L CB -0.213 41.932 42.059 0.143 0.000 0.966 161 L HN 0.481 nan 8.230 nan 0.000 0.454 162 G N 0.689 109.624 108.800 0.226 0.000 2.143 162 G HA2 -0.183 3.782 3.960 0.009 0.000 0.175 162 G HA3 -0.183 3.782 3.960 0.009 0.000 0.175 162 G C -0.024 174.962 174.900 0.143 0.000 1.004 162 G CA -0.593 44.623 45.100 0.194 0.000 0.671 162 G HN 0.195 nan 8.290 nan 0.000 0.512 163 I N 1.036 121.709 120.570 0.171 0.000 2.359 163 I HA 0.439 4.614 4.170 0.009 0.000 0.294 163 I C 0.658 176.919 176.117 0.239 0.000 0.987 163 I CA -0.876 60.501 61.300 0.128 0.000 1.225 163 I CB 1.337 39.358 38.000 0.035 0.000 1.366 163 I HN -0.025 nan 8.210 nan 0.000 0.466 164 E N 4.003 124.313 120.200 0.183 0.000 2.602 164 E HA 0.290 4.645 4.350 0.009 0.000 0.255 164 E C -0.491 176.230 176.600 0.201 0.000 1.268 164 E CA -0.557 55.956 56.400 0.189 0.000 1.007 164 E CB 0.629 30.361 29.700 0.052 0.000 1.208 164 E HN 0.470 nan 8.360 nan 0.000 0.584 165 H N -0.389 118.831 119.070 0.250 0.000 2.815 165 H HA 0.075 4.637 4.556 0.010 0.000 0.350 165 H C 0.203 175.641 175.328 0.182 0.000 1.080 165 H CA 0.000 56.175 56.048 0.211 0.000 1.433 165 H CB 0.884 30.762 29.762 0.194 0.000 1.432 165 H HN 0.108 nan 8.280 nan 0.000 0.592 166 S N 1.102 117.018 115.700 0.359 0.000 2.608 166 S HA 0.029 4.505 4.470 0.009 0.000 0.291 166 S C 1.003 175.811 174.600 0.347 0.000 1.146 166 S CA -1.010 57.371 58.200 0.301 0.000 1.043 166 S CB 0.611 63.981 63.200 0.285 0.000 1.037 166 S HN 0.857 nan 8.310 nan 0.000 0.520 167 N N 2.335 121.199 118.700 0.273 0.000 2.336 167 N HA 0.028 4.773 4.740 0.009 0.000 0.189 167 N C -0.420 175.217 175.510 0.212 0.000 1.113 167 N CA 0.014 53.238 53.050 0.291 0.000 0.858 167 N CB -0.173 38.422 38.487 0.180 0.000 0.970 167 N HN 0.255 nan 8.380 nan 0.000 0.471 168 V N 2.321 122.328 119.914 0.154 0.000 2.368 168 V HA 0.088 4.213 4.120 0.009 0.000 0.266 168 V C 1.553 177.512 176.094 -0.226 0.000 1.045 168 V CA -0.126 62.170 62.300 -0.006 0.000 0.899 168 V CB 0.694 32.541 31.823 0.040 0.000 1.006 168 V HN 0.406 nan 8.190 nan 0.000 0.470 169 S N 3.488 118.855 115.700 -0.555 0.000 2.399 169 S HA -0.164 4.312 4.470 0.009 0.000 0.231 169 S C 1.837 176.115 174.600 -0.536 0.000 1.022 169 S CA 1.374 58.868 58.200 -1.177 0.000 0.983 169 S CB -0.335 62.362 63.200 -0.839 0.000 0.803 169 S HN 0.891 nan 8.310 nan 0.000 0.480 170 S N 1.542 117.092 115.700 -0.251 0.000 2.527 170 S HA 0.513 4.988 4.470 0.009 0.000 0.222 170 S C 0.821 175.394 174.600 -0.045 0.000 0.985 170 S CA 0.021 58.150 58.200 -0.118 0.000 0.921 170 S CB -0.602 62.544 63.200 -0.089 0.000 0.772 170 S HN 0.807 nan 8.310 nan 0.000 0.529 171 A N 1.618 124.433 122.820 -0.007 0.000 2.425 171 A HA 0.554 4.879 4.320 0.009 0.000 0.249 171 A C 1.252 178.917 177.584 0.136 0.000 1.084 171 A CA -0.514 51.561 52.037 0.064 0.000 0.781 171 A CB -0.073 18.998 19.000 0.119 0.000 1.019 171 A HN 0.424 nan 8.150 nan 0.000 0.490 172 L N 1.257 122.538 121.223 0.097 0.000 2.081 172 L HA -0.220 4.125 4.340 0.009 0.000 0.212 172 L C 1.768 178.841 176.870 0.339 0.000 1.080 172 L CA 1.159 56.101 54.840 0.171 0.000 0.754 172 L CB -0.343 41.766 42.059 0.084 0.000 0.893 172 L HN 0.680 nan 8.230 nan 0.000 0.433 173 M N -1.458 118.304 119.600 0.270 0.000 2.618 173 M HA 0.010 4.495 4.480 0.009 0.000 0.240 173 M C 0.239 176.790 176.300 0.418 0.000 1.123 173 M CA -0.071 55.374 55.300 0.241 0.000 1.060 173 M CB -1.159 31.529 32.600 0.147 0.000 1.535 173 M HN 0.022 nan 8.290 nan 0.000 0.507 174 Y N 4.473 124.920 120.300 0.245 0.000 2.620 174 Y HA 0.084 4.639 4.550 0.008 0.000 0.330 174 Y C -1.416 174.548 175.900 0.106 0.000 1.186 174 Y CA -1.643 56.567 58.100 0.183 0.000 1.467 174 Y CB 0.566 39.123 38.460 0.162 0.000 1.262 174 Y HN 0.084 nan 8.280 nan 0.000 0.550 175 P HA 0.034 nan 4.420 nan 0.000 0.253 175 P C -1.529 175.239 177.300 -0.887 0.000 1.508 175 P CA 0.594 63.221 63.100 -0.789 0.000 0.883 175 P CB -0.423 30.519 31.700 -1.265 0.000 1.519 176 Y N -0.681 119.396 120.300 -0.371 0.000 2.391 176 Y HA 0.344 4.900 4.550 0.009 0.000 0.341 176 Y C 0.024 175.942 175.900 0.030 0.000 0.965 176 Y CA -1.412 56.594 58.100 -0.157 0.000 1.067 176 Y CB 1.473 39.832 38.460 -0.167 0.000 1.199 176 Y HN -0.146 nan 8.280 nan 0.000 0.450 177 Y N 2.996 123.342 120.300 0.077 0.000 2.365 177 Y HA 0.294 4.849 4.550 0.008 0.000 0.340 177 Y C 0.840 176.802 175.900 0.104 0.000 1.016 177 Y CA -0.224 57.917 58.100 0.069 0.000 1.196 177 Y CB 0.972 39.448 38.460 0.026 0.000 1.167 177 Y HN 0.722 nan 8.280 nan 0.000 0.509 178 T N 2.003 116.325 114.554 -0.387 0.000 3.200 178 T HA 0.628 4.983 4.350 0.009 0.000 0.284 178 T C 0.496 174.939 174.700 -0.429 0.000 1.009 178 T CA 0.052 61.996 62.100 -0.261 0.000 0.907 178 T CB -0.405 68.418 68.868 -0.075 0.000 1.120 178 T HN 1.227 nan 8.240 nan 0.000 0.534 179 G N 1.694 109.895 108.800 -0.999 0.000 2.352 179 G HA2 0.031 3.996 3.960 0.009 0.000 0.324 179 G HA3 0.031 3.996 3.960 0.009 0.000 0.324 179 G C -0.938 173.706 174.900 -0.428 0.000 1.249 179 G CA -0.819 43.926 45.100 -0.592 0.000 1.053 179 G HN 0.501 nan 8.290 nan 0.000 0.492 180 I N 1.345 121.846 120.570 -0.114 0.000 2.668 180 I HA 0.312 4.487 4.170 0.009 0.000 0.285 180 I C 0.729 176.820 176.117 -0.044 0.000 1.168 180 I CA 0.828 62.120 61.300 -0.013 0.000 1.424 180 I CB 0.744 38.760 38.000 0.026 0.000 1.377 180 I HN 0.495 nan 8.210 nan 0.000 0.560 181 K N 7.567 127.962 120.400 -0.008 0.000 2.790 181 K HA 0.358 4.683 4.320 0.009 0.000 0.253 181 K C -0.580 176.025 176.600 0.008 0.000 1.082 181 K CA -0.579 55.701 56.287 -0.012 0.000 1.067 181 K CB 0.636 33.125 32.500 -0.018 0.000 1.284 181 K HN 0.555 nan 8.250 nan 0.000 0.529 182 R N 2.901 123.396 120.500 -0.008 0.000 2.865 182 R HA 0.101 4.447 4.340 0.009 0.000 0.370 182 R C -0.432 175.833 176.300 -0.058 0.000 1.168 182 R CA -0.331 55.757 56.100 -0.019 0.000 1.058 182 R CB 0.771 31.070 30.300 -0.000 0.000 1.419 182 R HN 0.469 nan 8.270 nan 0.000 0.580 183 Q N 0.073 119.823 119.800 -0.083 0.000 2.377 183 Q HA 0.234 4.579 4.340 0.009 0.000 0.279 183 Q C -1.246 174.649 176.000 -0.176 0.000 1.049 183 Q CA -1.052 54.679 55.803 -0.119 0.000 0.825 183 Q CB 1.339 30.031 28.738 -0.076 0.000 1.401 183 Q HN -0.026 nan 8.270 nan 0.000 0.404 184 L N 2.215 123.283 121.223 -0.259 0.000 2.453 184 L HA 0.216 4.561 4.340 0.009 0.000 0.272 184 L C 0.414 177.172 176.870 -0.187 0.000 1.182 184 L CA 0.593 55.238 54.840 -0.324 0.000 0.858 184 L CB 0.229 42.019 42.059 -0.449 0.000 1.120 184 L HN 0.744 nan 8.230 nan 0.000 0.474 185 D N 1.149 121.456 120.400 -0.154 0.000 2.329 185 D HA 0.022 4.668 4.640 0.009 0.000 0.246 185 D C 1.174 177.400 176.300 -0.122 0.000 1.111 185 D CA -0.183 53.759 54.000 -0.097 0.000 0.941 185 D CB 0.753 41.519 40.800 -0.056 0.000 1.169 185 D HN 0.524 nan 8.370 nan 0.000 0.441 186 N N 1.266 119.920 118.700 -0.076 0.000 2.137 186 N HA -0.249 4.497 4.740 0.009 0.000 0.190 186 N C 1.075 176.506 175.510 -0.131 0.000 1.017 186 N CA 1.765 54.762 53.050 -0.088 0.000 0.859 186 N CB -0.055 38.436 38.487 0.005 0.000 1.002 186 N HN 0.527 nan 8.380 nan 0.000 0.428 187 D N -0.356 120.014 120.400 -0.051 0.000 2.117 187 D HA -0.148 4.498 4.640 0.009 0.000 0.197 187 D C 1.164 177.419 176.300 -0.074 0.000 0.987 187 D CA 1.300 55.307 54.000 0.012 0.000 0.829 187 D CB -0.145 40.711 40.800 0.094 0.000 0.961 187 D HN 0.294 nan 8.370 nan 0.000 0.460 188 D N -0.546 119.792 120.400 -0.104 0.000 2.144 188 D HA -0.124 4.522 4.640 0.009 0.000 0.200 188 D C 2.270 178.411 176.300 -0.265 0.000 0.978 188 D CA 0.622 54.564 54.000 -0.097 0.000 0.833 188 D CB -0.503 40.188 40.800 -0.183 0.000 0.961 188 D HN 0.349 nan 8.370 nan 0.000 0.470 189 C N 0.880 119.879 119.300 -0.502 0.000 2.432 189 C HA -0.086 4.379 4.460 0.009 0.000 0.277 189 C C 2.987 177.200 174.990 -1.295 0.000 1.249 189 C CA 0.191 58.577 59.018 -1.053 0.000 1.725 189 C CB -1.127 25.836 27.740 -1.296 0.000 2.028 189 C HN 0.348 nan 8.230 nan 0.000 0.477 190 L N 1.124 121.868 121.223 -0.798 0.000 2.042 190 L HA -0.203 4.143 4.340 0.009 0.000 0.210 190 L C 2.907 179.319 176.870 -0.763 0.000 1.076 190 L CA 1.702 56.231 54.840 -0.518 0.000 0.749 190 L CB -0.871 41.002 42.059 -0.310 0.000 0.893 190 L HN 0.365 nan 8.230 nan 0.000 0.432 191 A N -0.579 121.670 122.820 -0.951 0.000 1.865 191 A HA -0.216 4.109 4.320 0.009 0.000 0.217 191 A C 2.393 179.833 177.584 -0.239 0.000 1.191 191 A CA 2.196 53.795 52.037 -0.730 0.000 0.623 191 A CB -1.015 17.843 19.000 -0.236 0.000 0.826 191 A HN 0.215 nan 8.150 nan 0.000 0.444 192 V N -1.287 118.567 119.914 -0.100 0.000 2.667 192 V HA -0.143 3.982 4.120 0.009 0.000 0.252 192 V C 2.145 178.381 176.094 0.237 0.000 1.065 192 V CA 1.405 63.790 62.300 0.141 0.000 1.083 192 V CB -0.658 31.371 31.823 0.342 0.000 0.692 192 V HN 0.746 nan 8.190 nan 0.000 0.468 193 W N -0.086 121.254 121.300 0.067 0.000 2.418 193 W HA -0.027 4.638 4.660 0.007 0.000 0.292 193 W C 2.363 178.904 176.519 0.037 0.000 1.213 193 W CA 1.119 58.512 57.345 0.079 0.000 1.283 193 W CB -1.307 28.241 29.460 0.147 0.000 1.119 193 W HN 0.371 nan 8.180 nan 0.000 0.542 194 D N 0.360 120.866 120.400 0.176 0.000 2.097 194 D HA -0.143 4.502 4.640 0.009 0.000 0.195 194 D C 2.265 178.571 176.300 0.010 0.000 0.989 194 D CA 1.332 55.392 54.000 0.100 0.000 0.827 194 D CB -0.309 40.546 40.800 0.091 0.000 0.966 194 D HN 0.056 nan 8.370 nan 0.000 0.456 195 L N -1.225 119.934 121.223 -0.106 0.000 1.994 195 L HA -0.161 4.185 4.340 0.009 0.000 0.208 195 L C 1.612 178.186 176.870 -0.494 0.000 1.071 195 L CA 1.191 55.768 54.840 -0.439 0.000 0.745 195 L CB -0.265 41.318 42.059 -0.792 0.000 0.892 195 L HN 0.143 nan 8.230 nan 0.000 0.431 196 Y N -1.296 119.083 120.300 0.132 0.000 2.527 196 Y HA 0.458 5.011 4.550 0.005 0.000 0.247 196 Y C 0.816 176.775 175.900 0.097 0.000 1.138 196 Y CA -0.045 58.120 58.100 0.109 0.000 1.228 196 Y CB 0.921 39.444 38.460 0.104 0.000 1.252 196 Y HN 0.143 nan 8.280 nan 0.000 0.531 197 G N 0.371 109.307 108.800 0.226 0.000 2.650 197 G HA2 -0.247 3.718 3.960 0.009 0.000 0.686 197 G HA3 -0.247 3.718 3.960 0.009 0.000 0.686 197 G C -1.380 173.594 174.900 0.124 0.000 1.205 197 G CA -1.262 43.934 45.100 0.160 0.000 0.781 197 G HN 0.075 nan 8.290 nan 0.000 0.648 198 Y N 3.868 124.091 120.300 -0.128 0.000 2.465 198 Y HA 0.487 5.041 4.550 0.007 0.000 0.331 198 Y C -0.490 175.165 175.900 -0.409 0.000 1.102 198 Y CA -0.592 57.226 58.100 -0.471 0.000 1.358 198 Y CB 1.394 39.573 38.460 -0.469 0.000 1.213 198 Y HN 0.389 nan 8.280 nan 0.000 0.525 199 P HA 0.103 nan 4.420 nan 0.000 0.264 199 P C -0.795 176.025 177.300 -0.800 0.000 1.259 199 P CA 0.418 63.015 63.100 -0.838 0.000 0.841 199 P CB 0.335 31.485 31.700 -0.917 0.000 1.232 200 F N -0.132 119.430 119.950 -0.647 0.000 2.440 200 F HA 0.469 5.003 4.527 0.011 0.000 0.328 200 F C 1.126 176.918 175.800 -0.012 0.000 1.070 200 F CA -0.760 57.063 58.000 -0.295 0.000 1.011 200 F CB 1.414 40.216 39.000 -0.330 0.000 1.226 200 F HN -0.305 nan 8.300 nan 0.000 0.491 201 S N 0.000 115.834 115.700 0.223 0.000 2.498 201 S HA 0.000 4.475 4.470 0.009 0.000 0.327 201 S CA 0.000 58.289 58.200 0.148 0.000 1.107 201 S CB 0.000 63.252 63.200 0.087 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517