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 1rjn_1_B DATA FIRST_RESID 14 DATA SEQUENCE ALSDNPFDAK AWRLVDGFDD LTDITYHRHV DDATVRVAFN RPEVRNAFRP DATA SEQUENCE HTVDELYRVL DHARMSPDVG VVLLTGNGPS PKDGGWAFCS GGDQRXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XHILEVQRLI RFMPKVVICL VNGWAAGGGH DATA SEQUENCE SLHVVCDLTL ASREYARFKQ TDADVGSFDG GYGSAYLARQ VGQKFAREIF DATA SEQUENCE FLGRTYTAEQ MHQMGAVNAV AEHAELETVG LQWAAEINAK SPQAQRMLKF DATA SEQUENCE AFNLLDDGLV GQQLFAGEAT RLAYMTDEAV EGRDAFLQKR PPDWSPFPRY DATA SEQUENCE F 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.671 177.584 0.145 0.000 1.274 14 A CA 0.000 52.114 52.037 0.129 0.000 0.836 14 A CB 0.000 19.070 19.000 0.117 0.000 0.831 15 L N 1.180 122.471 121.223 0.112 0.000 2.005 15 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 15 L C 2.945 179.880 176.870 0.109 0.000 1.072 15 L CA 2.162 57.072 54.840 0.116 0.000 0.744 15 L CB -0.312 41.799 42.059 0.087 0.000 0.895 15 L HN 0.656 nan 8.230 nan 0.000 0.433 16 S N -1.520 114.229 115.700 0.082 0.000 2.474 16 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 16 S C 1.268 175.912 174.600 0.074 0.000 0.997 16 S CA 1.135 59.372 58.200 0.062 0.000 0.949 16 S CB -0.311 62.916 63.200 0.045 0.000 0.766 16 S HN 0.390 nan 8.310 nan 0.000 0.517 17 D N 1.333 121.798 120.400 0.110 0.000 2.350 17 D HA 0.128 4.768 4.640 -0.001 0.000 0.213 17 D C 0.292 176.686 176.300 0.156 0.000 1.031 17 D CA 0.059 54.136 54.000 0.129 0.000 0.861 17 D CB -0.334 40.563 40.800 0.161 0.000 0.926 17 D HN 0.429 nan 8.370 nan 0.000 0.520 18 N N 1.491 120.301 118.700 0.185 0.000 2.530 18 N HA 0.026 4.766 4.740 -0.001 0.000 0.273 18 N C -1.798 173.760 175.510 0.079 0.000 1.173 18 N CA -1.331 51.861 53.050 0.236 0.000 0.967 18 N CB 2.281 40.964 38.487 0.326 0.000 1.109 18 N HN -0.236 nan 8.380 nan 0.000 0.453 19 P HA -0.072 nan 4.420 nan 0.000 0.216 19 P C 0.134 177.489 177.300 0.091 0.000 1.150 19 P CA 0.784 63.815 63.100 -0.116 0.000 0.837 19 P CB -0.002 31.530 31.700 -0.281 0.000 0.786 20 F N 1.429 121.391 119.950 0.020 0.000 2.541 20 F HA 0.116 4.642 4.527 -0.001 0.000 0.378 20 F C 0.447 176.306 175.800 0.100 0.000 1.068 20 F CA -0.704 57.327 58.000 0.053 0.000 1.199 20 F CB -0.161 38.853 39.000 0.024 0.000 1.091 20 F HN -0.201 nan 8.300 nan 0.000 0.555 21 D N 5.580 125.731 120.400 -0.415 0.000 2.473 21 D HA 0.334 4.973 4.640 -0.001 0.000 0.226 21 D C 0.751 176.627 176.300 -0.706 0.000 1.089 21 D CA 0.025 53.799 54.000 -0.376 0.000 0.883 21 D CB 1.283 42.002 40.800 -0.134 0.000 1.029 21 D HN 0.665 nan 8.370 nan 0.000 0.517 22 A N 4.216 126.571 122.820 -0.774 0.000 1.978 22 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 22 A C 1.921 179.380 177.584 -0.209 0.000 1.170 22 A CA 1.227 52.940 52.037 -0.540 0.000 0.636 22 A CB -0.090 18.841 19.000 -0.114 0.000 0.810 22 A HN 0.390 nan 8.150 nan 0.000 0.448 23 K N -0.350 119.933 120.400 -0.194 0.000 2.366 23 K HA 0.218 4.538 4.320 -0.001 0.000 0.198 23 K C 1.632 178.087 176.600 -0.241 0.000 1.044 23 K CA 0.916 57.111 56.287 -0.154 0.000 0.973 23 K CB -0.280 32.146 32.500 -0.124 0.000 0.767 23 K HN 0.415 nan 8.250 nan 0.000 0.475 24 A N -1.031 121.570 122.820 -0.364 0.000 2.238 24 A HA 0.133 4.452 4.320 -0.001 0.000 0.210 24 A C -0.334 176.682 177.584 -0.947 0.000 1.179 24 A CA -0.030 51.597 52.037 -0.682 0.000 0.827 24 A CB -0.148 18.441 19.000 -0.685 0.000 0.856 24 A HN 0.233 nan 8.150 nan 0.000 0.488 25 W N -0.938 120.251 121.300 -0.184 0.000 2.799 25 W HA 0.723 5.383 4.660 -0.001 0.000 0.349 25 W C 0.128 176.680 176.519 0.056 0.000 1.100 25 W CA -0.740 56.580 57.345 -0.041 0.000 1.174 25 W CB 1.150 30.617 29.460 0.011 0.000 1.427 25 W HN -0.165 nan 8.180 nan 0.000 0.547 26 R N 1.594 122.332 120.500 0.396 0.000 2.628 26 R HA 0.498 4.838 4.340 -0.001 0.000 0.288 26 R C -0.800 175.658 176.300 0.263 0.000 0.980 26 R CA -1.195 55.064 56.100 0.265 0.000 0.891 26 R CB 2.049 32.415 30.300 0.111 0.000 1.188 26 R HN 0.412 nan 8.270 nan 0.000 0.450 27 L N 2.274 123.591 121.223 0.156 0.000 2.485 27 L HA 0.092 4.431 4.340 -0.001 0.000 0.275 27 L C 0.204 177.014 176.870 -0.101 0.000 1.207 27 L CA -0.185 54.607 54.840 -0.081 0.000 0.855 27 L CB 0.511 42.532 42.059 -0.063 0.000 1.114 27 L HN 0.256 nan 8.230 nan 0.000 0.485 28 V N 2.503 122.264 119.914 -0.255 0.000 2.530 28 V HA 0.029 4.148 4.120 -0.001 0.000 0.282 28 V C 0.191 176.273 176.094 -0.021 0.000 1.048 28 V CA -0.631 61.517 62.300 -0.254 0.000 0.997 28 V CB 0.950 32.305 31.823 -0.779 0.000 0.987 28 V HN 0.622 nan 8.190 nan 0.000 0.477 29 D N 3.726 124.141 120.400 0.025 0.000 2.443 29 D HA 0.326 4.966 4.640 -0.001 0.000 0.239 29 D C 1.164 177.501 176.300 0.061 0.000 1.136 29 D CA 1.451 55.479 54.000 0.047 0.000 0.879 29 D CB 1.321 42.143 40.800 0.037 0.000 1.195 29 D HN 0.971 nan 8.370 nan 0.000 0.443 30 G N 1.410 110.190 108.800 -0.034 0.000 2.176 30 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.232 30 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.232 30 G C 0.343 174.925 174.900 -0.531 0.000 0.986 30 G CA -0.383 44.565 45.100 -0.254 0.000 0.643 30 G HN 0.419 nan 8.290 nan 0.000 0.522 31 F N 1.139 121.054 119.950 -0.058 0.000 2.835 31 F HA 0.350 4.877 4.527 -0.001 0.000 0.342 31 F C 1.111 176.891 175.800 -0.032 0.000 1.202 31 F CA -0.525 57.455 58.000 -0.034 0.000 1.240 31 F CB 0.826 39.827 39.000 0.001 0.000 1.005 31 F HN -0.063 nan 8.300 nan 0.000 0.507 32 D N 0.359 120.790 120.400 0.053 0.000 2.264 32 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 32 D C 1.801 178.126 176.300 0.041 0.000 0.966 32 D CA 1.210 55.233 54.000 0.039 0.000 0.864 32 D CB -0.085 40.722 40.800 0.012 0.000 0.933 32 D HN 0.406 nan 8.370 nan 0.000 0.499 33 D N 0.050 120.473 120.400 0.038 0.000 2.349 33 D HA -0.085 4.555 4.640 -0.001 0.000 0.224 33 D C 0.718 177.070 176.300 0.087 0.000 1.029 33 D CA -0.109 53.919 54.000 0.046 0.000 0.879 33 D CB -0.231 40.584 40.800 0.024 0.000 0.906 33 D HN 0.193 nan 8.370 nan 0.000 0.528 34 L N 1.308 122.594 121.223 0.105 0.000 2.453 34 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 34 L C 1.803 178.727 176.870 0.089 0.000 1.182 34 L CA 0.409 55.311 54.840 0.104 0.000 0.858 34 L CB 1.004 43.118 42.059 0.091 0.000 1.120 34 L HN 0.082 nan 8.230 nan 0.000 0.474 35 T N -3.803 110.826 114.554 0.124 0.000 2.989 35 T HA 0.089 4.439 4.350 -0.001 0.000 0.250 35 T C 0.810 175.567 174.700 0.094 0.000 0.981 35 T CA -0.101 62.068 62.100 0.115 0.000 0.980 35 T CB 0.265 69.225 68.868 0.154 0.000 1.133 35 T HN 0.471 nan 8.240 nan 0.000 0.489 36 D N 0.686 121.139 120.400 0.089 0.000 2.407 36 D HA 0.363 5.002 4.640 -0.001 0.000 0.208 36 D C 0.022 176.331 176.300 0.015 0.000 1.083 36 D CA 0.059 54.100 54.000 0.069 0.000 0.844 36 D CB 0.779 41.634 40.800 0.092 0.000 0.967 36 D HN 0.378 nan 8.370 nan 0.000 0.506 37 I N 0.682 121.228 120.570 -0.040 0.000 2.769 37 I HA 0.217 4.386 4.170 -0.001 0.000 0.298 37 I C -0.036 176.027 176.117 -0.089 0.000 1.128 37 I CA -0.683 60.549 61.300 -0.113 0.000 1.031 37 I CB 1.995 39.871 38.000 -0.206 0.000 1.235 37 I HN -0.225 nan 8.210 nan 0.000 0.423 38 T N 1.946 116.438 114.554 -0.104 0.000 2.888 38 T HA 0.629 4.979 4.350 -0.001 0.000 0.284 38 T C -1.024 173.631 174.700 -0.075 0.000 1.017 38 T CA -0.701 61.348 62.100 -0.085 0.000 1.022 38 T CB 2.128 70.978 68.868 -0.030 0.000 1.013 38 T HN 0.551 nan 8.240 nan 0.000 0.465 39 Y N 1.979 122.058 120.300 -0.369 0.000 2.322 39 Y HA 0.435 4.984 4.550 -0.001 0.000 0.324 39 Y C -1.095 174.537 175.900 -0.447 0.000 1.027 39 Y CA -1.012 56.860 58.100 -0.380 0.000 1.179 39 Y CB 1.099 39.253 38.460 -0.510 0.000 1.136 39 Y HN 0.904 nan 8.280 nan 0.000 0.449 40 H N 2.987 121.999 119.070 -0.097 0.000 2.731 40 H HA 0.607 5.162 4.556 -0.001 0.000 0.368 40 H C -1.088 174.284 175.328 0.074 0.000 1.168 40 H CA -1.072 54.949 56.048 -0.045 0.000 1.181 40 H CB 1.593 31.398 29.762 0.072 0.000 1.743 40 H HN 0.510 nan 8.280 nan 0.000 0.547 41 R N 0.633 121.336 120.500 0.338 0.000 2.494 41 R HA 0.271 4.611 4.340 -0.001 0.000 0.305 41 R C -1.266 175.310 176.300 0.461 0.000 0.959 41 R CA -0.867 55.435 56.100 0.336 0.000 0.864 41 R CB 0.164 30.525 30.300 0.100 0.000 1.159 41 R HN 0.775 nan 8.270 nan 0.000 0.446 42 H N 2.567 121.795 119.070 0.264 0.000 2.871 42 H HA 0.034 4.590 4.556 -0.001 0.000 0.355 42 H C 1.309 176.555 175.328 -0.136 0.000 1.092 42 H CA 1.069 56.972 56.048 -0.242 0.000 1.420 42 H CB 1.154 30.672 29.762 -0.406 0.000 1.400 42 H HN 0.468 nan 8.280 nan 0.000 0.604 43 V N 1.022 120.455 119.914 -0.802 0.000 2.594 43 V HA -0.138 3.981 4.120 -0.001 0.000 0.253 43 V C 0.701 176.658 176.094 -0.227 0.000 1.069 43 V CA 2.148 64.189 62.300 -0.431 0.000 1.082 43 V CB -0.098 31.459 31.823 -0.444 0.000 0.680 43 V HN 0.768 nan 8.190 nan 0.000 0.469 44 D N -0.954 119.380 120.400 -0.110 0.000 2.932 44 D HA 0.159 4.798 4.640 -0.001 0.000 0.294 44 D C 0.437 176.836 176.300 0.166 0.000 1.119 44 D CA 0.276 54.329 54.000 0.089 0.000 0.980 44 D CB -0.065 40.786 40.800 0.085 0.000 1.361 44 D HN 0.476 nan 8.370 nan 0.000 0.466 45 D N 0.410 120.987 120.400 0.296 0.000 2.360 45 D HA 0.314 4.953 4.640 -0.001 0.000 0.242 45 D C -0.146 176.193 176.300 0.065 0.000 1.184 45 D CA -0.209 53.815 54.000 0.039 0.000 0.930 45 D CB 0.953 41.625 40.800 -0.214 0.000 1.161 45 D HN 0.007 nan 8.370 nan 0.000 0.447 46 A N 1.798 124.640 122.820 0.037 0.000 3.118 46 A HA 0.376 4.695 4.320 -0.001 0.000 0.256 46 A C -0.290 177.343 177.584 0.083 0.000 1.667 46 A CA -0.143 51.931 52.037 0.062 0.000 1.338 46 A CB -0.556 18.470 19.000 0.042 0.000 1.127 46 A HN 0.359 nan 8.150 nan 0.000 0.634 47 T N 0.234 114.865 114.554 0.128 0.000 2.916 47 T HA 0.559 4.908 4.350 -0.001 0.000 0.298 47 T C -0.156 174.777 174.700 0.388 0.000 1.031 47 T CA -0.381 61.838 62.100 0.198 0.000 0.993 47 T CB 1.697 70.644 68.868 0.133 0.000 1.045 47 T HN 0.705 nan 8.240 nan 0.000 0.454 48 V N 0.678 120.814 119.914 0.370 0.000 3.103 48 V HA 0.819 4.939 4.120 -0.001 0.000 0.318 48 V C -0.432 175.812 176.094 0.250 0.000 1.114 48 V CA -1.380 61.162 62.300 0.404 0.000 1.020 48 V CB 1.973 34.003 31.823 0.345 0.000 1.085 48 V HN 0.875 nan 8.190 nan 0.000 0.446 49 R N 1.068 121.571 120.500 0.005 0.000 2.476 49 R HA 0.756 5.095 4.340 -0.001 0.000 0.305 49 R C -2.075 174.185 176.300 -0.066 0.000 0.965 49 R CA -0.429 55.503 56.100 -0.281 0.000 0.867 49 R CB 2.010 31.670 30.300 -1.066 0.000 1.176 49 R HN 0.746 nan 8.270 nan 0.000 0.447 50 V N 3.558 123.421 119.914 -0.085 0.000 2.409 50 V HA 0.768 4.888 4.120 -0.001 0.000 0.291 50 V C -0.498 175.492 176.094 -0.173 0.000 1.020 50 V CA -0.604 61.605 62.300 -0.152 0.000 0.848 50 V CB 1.394 33.069 31.823 -0.246 0.000 0.990 50 V HN 0.918 nan 8.190 nan 0.000 0.430 51 A N 4.172 126.874 122.820 -0.197 0.000 2.449 51 A HA 0.873 5.192 4.320 -0.001 0.000 0.302 51 A C -1.033 176.427 177.584 -0.207 0.000 1.048 51 A CA -0.544 51.401 52.037 -0.153 0.000 0.708 51 A CB 1.053 20.011 19.000 -0.069 0.000 1.274 51 A HN 0.546 nan 8.150 nan 0.000 0.410 52 F N 1.455 121.382 119.950 -0.038 0.000 2.538 52 F HA 0.225 4.751 4.527 -0.001 0.000 0.371 52 F C 1.201 176.969 175.800 -0.052 0.000 1.087 52 F CA 0.750 58.711 58.000 -0.066 0.000 1.250 52 F CB 0.765 39.691 39.000 -0.123 0.000 1.110 52 F HN 0.654 nan 8.300 nan 0.000 0.570 53 N N 2.953 121.722 118.700 0.115 0.000 2.598 53 N HA 0.243 4.983 4.740 -0.001 0.000 0.309 53 N C -0.799 174.738 175.510 0.046 0.000 1.645 53 N CA -0.217 52.861 53.050 0.046 0.000 0.936 53 N CB 0.072 38.561 38.487 0.003 0.000 1.323 53 N HN 0.471 nan 8.380 nan 0.000 0.497 54 R N 0.204 120.737 120.500 0.054 0.000 2.701 54 R HA 0.246 4.586 4.340 -0.001 0.000 0.281 54 R C -2.032 174.254 176.300 -0.024 0.000 1.367 54 R CA -1.225 54.884 56.100 0.015 0.000 1.510 54 R CB 1.071 31.386 30.300 0.026 0.000 1.306 54 R HN 0.153 nan 8.270 nan 0.000 0.682 55 P HA -0.243 nan 4.420 nan 0.000 0.218 55 P C 1.261 178.504 177.300 -0.094 0.000 1.148 55 P CA 1.157 64.214 63.100 -0.072 0.000 0.822 55 P CB 0.254 31.893 31.700 -0.102 0.000 0.784 56 E N 0.387 120.538 120.200 -0.081 0.000 2.209 56 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 56 E C 1.144 177.690 176.600 -0.089 0.000 0.993 56 E CA 1.599 57.949 56.400 -0.084 0.000 0.819 56 E CB -1.001 28.659 29.700 -0.066 0.000 0.745 56 E HN 0.286 nan 8.360 nan 0.000 0.477 57 V N -2.040 117.821 119.914 -0.088 0.000 2.854 57 V HA 0.428 4.547 4.120 -0.001 0.000 0.366 57 V C 0.265 176.279 176.094 -0.133 0.000 1.322 57 V CA -0.721 61.515 62.300 -0.107 0.000 1.243 57 V CB -0.409 31.356 31.823 -0.097 0.000 1.337 57 V HN 0.019 nan 8.190 nan 0.000 0.585 58 R N 1.365 121.791 120.500 -0.123 0.000 3.525 58 R HA -0.206 4.133 4.340 -0.001 0.000 0.276 58 R C 0.317 176.527 176.300 -0.150 0.000 1.116 58 R CA 0.823 56.849 56.100 -0.122 0.000 0.745 58 R CB -2.111 28.088 30.300 -0.168 0.000 1.185 58 R HN 0.821 nan 8.270 nan 0.000 0.454 59 N N -2.037 116.585 118.700 -0.129 0.000 2.716 59 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 59 N C 0.123 175.431 175.510 -0.336 0.000 1.033 59 N CA 1.455 54.403 53.050 -0.170 0.000 0.727 59 N CB -0.706 37.681 38.487 -0.165 0.000 0.950 59 N HN 0.637 nan 8.380 nan 0.000 0.541 60 A N 0.195 122.853 122.820 -0.269 0.000 2.351 60 A HA 0.542 4.861 4.320 -0.001 0.000 0.257 60 A C 0.324 177.768 177.584 -0.234 0.000 1.087 60 A CA -0.363 51.452 52.037 -0.371 0.000 0.798 60 A CB 0.203 19.013 19.000 -0.317 0.000 1.033 60 A HN 0.305 nan 8.150 nan 0.000 0.488 61 F N 0.207 120.051 119.950 -0.176 0.000 2.443 61 F HA 0.762 5.289 4.527 -0.001 0.000 0.335 61 F C 0.290 176.067 175.800 -0.038 0.000 1.104 61 F CA -1.266 56.697 58.000 -0.061 0.000 1.013 61 F CB 1.098 40.099 39.000 0.002 0.000 1.136 61 F HN 0.756 nan 8.300 nan 0.000 0.470 62 R N 2.279 122.927 120.500 0.246 0.000 2.782 62 R HA 0.617 4.957 4.340 -0.001 0.000 0.258 62 R C -2.524 173.888 176.300 0.186 0.000 1.055 62 R CA -1.850 54.349 56.100 0.165 0.000 1.065 62 R CB 0.442 30.803 30.300 0.103 0.000 1.172 62 R HN 0.276 nan 8.270 nan 0.000 0.510 63 P HA -0.252 nan 4.420 nan 0.000 0.218 63 P C 0.846 178.201 177.300 0.091 0.000 1.152 63 P CA 1.657 64.805 63.100 0.080 0.000 0.857 63 P CB -0.085 31.648 31.700 0.056 0.000 0.787 64 H N -0.998 118.095 119.070 0.038 0.000 2.389 64 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 64 H C 1.514 176.870 175.328 0.046 0.000 1.081 64 H CA 2.134 58.202 56.048 0.033 0.000 1.345 64 H CB -0.786 28.993 29.762 0.029 0.000 1.393 64 H HN -0.019 nan 8.280 nan 0.000 0.520 65 T N -0.332 114.217 114.554 -0.008 0.000 2.746 65 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 65 T C 2.243 176.902 174.700 -0.068 0.000 1.039 65 T CA 1.417 63.505 62.100 -0.019 0.000 1.142 65 T CB -0.531 68.457 68.868 0.199 0.000 0.866 65 T HN 0.160 nan 8.240 nan 0.000 0.444 66 V N 2.106 121.989 119.914 -0.053 0.000 2.358 66 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 66 V C 2.409 178.462 176.094 -0.069 0.000 1.047 66 V CA 1.605 63.838 62.300 -0.111 0.000 1.035 66 V CB -0.611 31.123 31.823 -0.148 0.000 0.658 66 V HN 0.387 nan 8.190 nan 0.000 0.452 67 D N 0.173 120.525 120.400 -0.080 0.000 2.104 67 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 67 D C 2.263 178.533 176.300 -0.050 0.000 0.994 67 D CA 1.519 55.486 54.000 -0.054 0.000 0.830 67 D CB -0.160 40.611 40.800 -0.050 0.000 0.959 67 D HN 0.569 nan 8.370 nan 0.000 0.452 68 E N -0.031 120.065 120.200 -0.173 0.000 2.072 68 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 68 E C 2.131 178.649 176.600 -0.137 0.000 0.985 68 E CA 0.207 56.520 56.400 -0.145 0.000 0.801 68 E CB -0.085 29.475 29.700 -0.233 0.000 0.750 68 E HN 0.100 nan 8.360 nan 0.000 0.452 69 L N 0.502 121.626 121.223 -0.166 0.000 2.042 69 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 69 L C 2.235 179.004 176.870 -0.169 0.000 1.076 69 L CA 1.720 56.424 54.840 -0.227 0.000 0.749 69 L CB -0.668 41.250 42.059 -0.236 0.000 0.893 69 L HN 0.119 nan 8.230 nan 0.000 0.432 70 Y N 0.364 120.566 120.300 -0.163 0.000 2.163 70 Y HA -0.267 4.282 4.550 -0.001 0.000 0.288 70 Y C 2.929 178.779 175.900 -0.083 0.000 1.136 70 Y CA 2.259 60.292 58.100 -0.112 0.000 1.147 70 Y CB -0.245 38.170 38.460 -0.074 0.000 0.987 70 Y HN 0.252 nan 8.280 nan 0.000 0.509 71 R N -0.327 120.256 120.500 0.138 0.000 2.083 71 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 71 R C 2.021 178.324 176.300 0.005 0.000 1.137 71 R CA 2.138 58.324 56.100 0.143 0.000 0.951 71 R CB -0.817 29.602 30.300 0.198 0.000 0.851 71 R HN 0.311 nan 8.270 nan 0.000 0.434 72 V N 1.319 121.099 119.914 -0.223 0.000 2.261 72 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 72 V C 2.412 178.134 176.094 -0.620 0.000 1.047 72 V CA 1.942 63.821 62.300 -0.701 0.000 1.015 72 V CB -0.400 30.865 31.823 -0.930 0.000 0.642 72 V HN 0.362 nan 8.190 nan 0.000 0.446 73 L N -0.124 120.827 121.223 -0.453 0.000 2.083 73 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 73 L C 2.349 179.058 176.870 -0.268 0.000 1.083 73 L CA 1.841 56.471 54.840 -0.350 0.000 0.752 73 L CB -0.623 41.238 42.059 -0.330 0.000 0.899 73 L HN 0.404 nan 8.230 nan 0.000 0.433 74 D N -0.819 119.396 120.400 -0.308 0.000 2.144 74 D HA -0.260 4.380 4.640 -0.001 0.000 0.199 74 D C 2.197 178.477 176.300 -0.033 0.000 0.984 74 D CA 1.118 54.987 54.000 -0.219 0.000 0.834 74 D CB 0.015 40.677 40.800 -0.230 0.000 0.955 74 D HN 0.287 nan 8.370 nan 0.000 0.465 75 H N -0.118 118.927 119.070 -0.042 0.000 2.389 75 H HA 0.024 4.580 4.556 -0.001 0.000 0.299 75 H C 1.774 177.152 175.328 0.083 0.000 1.081 75 H CA 1.610 57.716 56.048 0.096 0.000 1.345 75 H CB -0.067 29.861 29.762 0.278 0.000 1.393 75 H HN 0.188 nan 8.280 nan 0.000 0.520 76 A N 1.642 124.538 122.820 0.128 0.000 1.933 76 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 76 A C 2.616 180.207 177.584 0.013 0.000 1.175 76 A CA 1.423 53.535 52.037 0.126 0.000 0.628 76 A CB -0.679 18.364 19.000 0.071 0.000 0.814 76 A HN 0.487 nan 8.150 nan 0.000 0.444 77 R N -0.631 119.851 120.500 -0.030 0.000 2.091 77 R HA -0.053 4.287 4.340 -0.001 0.000 0.238 77 R C 1.476 177.761 176.300 -0.024 0.000 1.136 77 R CA 1.903 57.988 56.100 -0.024 0.000 0.959 77 R CB -0.269 30.009 30.300 -0.037 0.000 0.856 77 R HN 0.513 nan 8.270 nan 0.000 0.437 78 M N 0.616 120.180 119.600 -0.060 0.000 2.505 78 M HA 0.112 4.591 4.480 -0.001 0.000 0.230 78 M C -0.280 175.957 176.300 -0.106 0.000 1.153 78 M CA 0.078 55.336 55.300 -0.070 0.000 0.997 78 M CB 1.002 33.562 32.600 -0.067 0.000 1.606 78 M HN -0.076 nan 8.290 nan 0.000 0.481 79 S N 1.760 117.399 115.700 -0.101 0.000 2.415 79 S HA 0.213 4.682 4.470 -0.001 0.000 0.313 79 S C -1.683 172.908 174.600 -0.014 0.000 1.067 79 S CA -1.101 57.054 58.200 -0.075 0.000 1.099 79 S CB 0.688 63.866 63.200 -0.037 0.000 0.991 79 S HN 0.098 nan 8.310 nan 0.000 0.491 80 P HA -0.151 nan 4.420 nan 0.000 0.220 80 P C 0.838 178.147 177.300 0.015 0.000 1.144 80 P CA 1.032 64.134 63.100 0.004 0.000 0.800 80 P CB 0.050 31.752 31.700 0.004 0.000 0.772 81 D N -1.918 118.496 120.400 0.023 0.000 2.340 81 D HA 0.024 4.663 4.640 -0.001 0.000 0.217 81 D C -0.026 176.302 176.300 0.046 0.000 1.081 81 D CA 0.074 54.094 54.000 0.033 0.000 0.842 81 D CB -0.122 40.701 40.800 0.037 0.000 0.934 81 D HN -0.006 nan 8.370 nan 0.000 0.511 82 V N 0.779 120.723 119.914 0.049 0.000 2.384 82 V HA 0.589 4.708 4.120 -0.001 0.000 0.287 82 V C 1.157 177.281 176.094 0.049 0.000 1.020 82 V CA -0.396 61.945 62.300 0.067 0.000 0.850 82 V CB 1.648 33.529 31.823 0.095 0.000 0.987 82 V HN 0.237 nan 8.190 nan 0.000 0.436 83 G N 3.595 112.423 108.800 0.048 0.000 2.939 83 G HA2 0.355 4.315 3.960 -0.001 0.000 0.216 83 G HA3 0.355 4.315 3.960 -0.001 0.000 0.216 83 G C 0.055 174.977 174.900 0.037 0.000 1.125 83 G CA 0.195 45.313 45.100 0.031 0.000 0.766 83 G HN 0.499 nan 8.290 nan 0.000 0.541 84 V N 0.579 120.530 119.914 0.060 0.000 2.841 84 V HA 0.531 4.650 4.120 -0.001 0.000 0.310 84 V C -0.981 175.170 176.094 0.094 0.000 1.090 84 V CA -0.755 61.586 62.300 0.070 0.000 0.930 84 V CB 2.424 34.293 31.823 0.077 0.000 1.014 84 V HN -0.114 nan 8.190 nan 0.000 0.425 85 V N 5.244 125.202 119.914 0.073 0.000 2.487 85 V HA 0.506 4.625 4.120 -0.001 0.000 0.298 85 V C -0.428 175.700 176.094 0.057 0.000 1.028 85 V CA -0.501 61.841 62.300 0.070 0.000 0.860 85 V CB 1.769 33.606 31.823 0.023 0.000 0.991 85 V HN 0.640 nan 8.190 nan 0.000 0.427 86 L N 5.728 126.992 121.223 0.068 0.000 2.265 86 L HA 0.539 4.879 4.340 -0.001 0.000 0.289 86 L C -0.656 176.212 176.870 -0.003 0.000 1.033 86 L CA -0.543 54.321 54.840 0.039 0.000 0.814 86 L CB 1.476 43.581 42.059 0.077 0.000 1.203 86 L HN 0.454 nan 8.230 nan 0.000 0.423 87 L N 3.882 125.104 121.223 -0.003 0.000 2.287 87 L HA 0.707 5.047 4.340 -0.001 0.000 0.287 87 L C -0.157 176.775 176.870 0.104 0.000 1.022 87 L CA 0.648 55.511 54.840 0.039 0.000 0.814 87 L CB 1.666 43.765 42.059 0.066 0.000 1.217 87 L HN 0.634 nan 8.230 nan 0.000 0.420 88 T N 2.419 117.110 114.554 0.229 0.000 2.626 88 T HA 0.828 5.178 4.350 -0.001 0.000 0.299 88 T C -0.979 174.053 174.700 0.554 0.000 1.181 88 T CA -0.173 62.151 62.100 0.374 0.000 1.053 88 T CB 1.291 70.241 68.868 0.136 0.000 1.566 88 T HN 0.805 nan 8.240 nan 0.000 0.486 89 G N 1.560 110.658 108.800 0.497 0.000 2.617 89 G HA2 0.563 4.523 3.960 -0.001 0.000 0.306 89 G HA3 0.563 4.523 3.960 -0.001 0.000 0.306 89 G C -1.056 173.990 174.900 0.245 0.000 1.360 89 G CA -0.585 44.739 45.100 0.373 0.000 0.983 89 G HN 0.632 nan 8.290 nan 0.000 0.496 90 N N -0.166 118.622 118.700 0.147 0.000 2.467 90 N HA 0.700 5.439 4.740 -0.001 0.000 0.262 90 N C 0.487 176.076 175.510 0.131 0.000 1.234 90 N CA 0.450 53.556 53.050 0.093 0.000 0.952 90 N CB 1.910 40.377 38.487 -0.032 0.000 1.158 90 N HN 0.908 nan 8.380 nan 0.000 0.463 91 G N -0.216 108.671 108.800 0.144 0.000 2.489 91 G HA2 0.399 4.358 3.960 -0.001 0.000 0.305 91 G HA3 0.399 4.358 3.960 -0.001 0.000 0.305 91 G C -3.092 171.559 174.900 -0.415 0.000 1.311 91 G CA -0.577 44.435 45.100 -0.147 0.000 0.813 91 G HN 0.347 nan 8.290 nan 0.000 0.480 92 P HA 0.389 nan 4.420 nan 0.000 0.293 92 P C -0.011 176.919 177.300 -0.618 0.000 1.304 92 P CA -0.189 62.057 63.100 -1.423 0.000 0.767 92 P CB 1.332 31.957 31.700 -1.793 0.000 1.247 93 S N -0.137 115.260 115.700 -0.504 0.000 2.531 93 S HA 0.180 4.649 4.470 -0.001 0.000 0.279 93 S C -1.581 172.878 174.600 -0.236 0.000 1.305 93 S CA -1.121 56.910 58.200 -0.282 0.000 1.058 93 S CB -0.265 62.807 63.200 -0.213 0.000 0.899 93 S HN 0.168 nan 8.310 nan 0.000 0.493 94 P HA -0.064 nan 4.420 nan 0.000 0.217 94 P C 1.311 178.546 177.300 -0.108 0.000 1.150 94 P CA 1.048 64.073 63.100 -0.125 0.000 0.832 94 P CB 0.162 31.807 31.700 -0.093 0.000 0.787 95 K N -0.485 119.852 120.400 -0.105 0.000 2.032 95 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 95 K C 0.678 177.225 176.600 -0.088 0.000 1.048 95 K CA 2.043 58.277 56.287 -0.088 0.000 0.927 95 K CB -0.285 32.164 32.500 -0.086 0.000 0.712 95 K HN 0.293 nan 8.250 nan 0.000 0.441 96 D N -3.316 117.019 120.400 -0.109 0.000 2.538 96 D HA 0.117 4.756 4.640 -0.001 0.000 0.241 96 D C 0.614 176.838 176.300 -0.127 0.000 1.297 96 D CA 0.357 54.299 54.000 -0.097 0.000 0.804 96 D CB 0.477 41.231 40.800 -0.077 0.000 1.122 96 D HN 0.202 nan 8.370 nan 0.000 0.519 97 G N -0.172 108.510 108.800 -0.196 0.000 2.168 97 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.257 97 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.257 97 G C 0.661 175.321 174.900 -0.401 0.000 0.997 97 G CA 0.131 45.057 45.100 -0.290 0.000 0.708 97 G HN 0.812 nan 8.290 nan 0.000 0.520 98 G N -1.548 107.063 108.800 -0.314 0.000 2.476 98 G HA2 0.506 4.465 3.960 -0.001 0.000 0.286 98 G HA3 0.506 4.465 3.960 -0.001 0.000 0.286 98 G C -0.245 174.439 174.900 -0.361 0.000 1.177 98 G CA -0.799 44.170 45.100 -0.217 0.000 0.870 98 G HN 0.323 nan 8.290 nan 0.000 0.528 99 W N -0.493 120.766 121.300 -0.069 0.000 2.627 99 W HA 0.666 5.326 4.660 -0.001 0.000 0.339 99 W C 0.107 176.705 176.519 0.132 0.000 1.058 99 W CA -0.306 57.021 57.345 -0.029 0.000 1.223 99 W CB 2.434 31.791 29.460 -0.171 0.000 1.389 99 W HN 0.765 nan 8.180 nan 0.000 0.541 100 A N 2.322 125.378 122.820 0.392 0.000 2.555 100 A HA 0.453 4.772 4.320 -0.001 0.000 0.297 100 A C -0.810 176.936 177.584 0.271 0.000 1.060 100 A CA -0.644 51.578 52.037 0.308 0.000 0.710 100 A CB 0.582 19.699 19.000 0.194 0.000 1.282 100 A HN 0.708 nan 8.150 nan 0.000 0.399 101 F N 1.982 122.003 119.950 0.119 0.000 2.104 101 F HA 0.410 4.937 4.527 -0.001 0.000 0.288 101 F C 0.702 176.525 175.800 0.037 0.000 1.107 101 F CA 0.631 58.697 58.000 0.109 0.000 1.208 101 F CB 0.053 39.081 39.000 0.046 0.000 1.033 101 F HN 0.973 nan 8.300 nan 0.000 0.478 102 C N 1.591 120.553 119.300 -0.565 0.000 2.947 102 C HA 0.419 4.878 4.460 -0.001 0.000 0.401 102 C C 0.791 175.562 174.990 -0.365 0.000 1.019 102 C CA -0.191 58.317 59.018 -0.850 0.000 1.230 102 C CB -0.054 26.708 27.740 -1.631 0.000 1.644 102 C HN 0.616 nan 8.230 nan 0.000 0.523 103 S N 3.930 119.433 115.700 -0.329 0.000 2.631 103 S HA 0.528 4.998 4.470 -0.001 0.000 0.217 103 S C 1.045 175.463 174.600 -0.304 0.000 0.958 103 S CA 1.036 59.101 58.200 -0.226 0.000 0.920 103 S CB -0.264 62.792 63.200 -0.240 0.000 0.776 103 S HN 2.642 nan 8.310 nan 0.000 0.517 104 G N 0.451 108.984 108.800 -0.446 0.000 2.545 104 G HA2 0.163 4.122 3.960 -0.001 0.000 0.216 104 G HA3 0.163 4.122 3.960 -0.001 0.000 0.216 104 G C 0.126 174.199 174.900 -1.378 0.000 1.314 104 G CA -0.546 44.168 45.100 -0.643 0.000 0.906 104 G HN 1.163 nan 8.290 nan 0.000 0.563 105 G N -0.297 107.774 108.800 -1.214 0.000 2.491 105 G HA2 0.417 4.376 3.960 -0.001 0.000 0.238 105 G HA3 0.417 4.376 3.960 -0.001 0.000 0.238 105 G C -0.100 174.459 174.900 -0.570 0.000 1.277 105 G CA 0.810 45.295 45.100 -1.026 0.000 0.851 105 G HN 0.739 nan 8.290 nan 0.000 0.573 106 D N 1.448 121.617 120.400 -0.386 0.000 2.365 106 D HA 0.061 4.700 4.640 -0.001 0.000 0.237 106 D C 0.425 176.635 176.300 -0.150 0.000 1.190 106 D CA -0.160 53.706 54.000 -0.225 0.000 0.867 106 D CB 0.570 41.291 40.800 -0.132 0.000 1.050 106 D HN 0.277 nan 8.370 nan 0.000 0.491 107 Q N 3.371 123.084 119.800 -0.145 0.000 2.962 107 Q HA 0.064 4.404 4.340 -0.001 0.000 0.251 107 Q C 0.183 176.137 176.000 -0.078 0.000 1.380 107 Q CA 0.162 55.904 55.803 -0.103 0.000 0.926 107 Q CB 0.371 29.048 28.738 -0.102 0.000 1.704 107 Q HN 0.187 nan 8.270 nan 0.000 0.563 136 I N 3.952 124.547 120.570 0.042 0.000 2.454 136 I HA -0.163 4.007 4.170 -0.001 0.000 0.254 136 I C 1.925 178.131 176.117 0.149 0.000 1.156 136 I CA 1.241 62.539 61.300 -0.003 0.000 1.433 136 I CB -0.241 37.662 38.000 -0.162 0.000 1.082 136 I HN 0.619 nan 8.210 nan 0.000 0.432 137 L N -0.291 121.124 121.223 0.321 0.000 2.093 137 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 137 L C 2.325 179.241 176.870 0.077 0.000 1.085 137 L CA 1.337 56.259 54.840 0.136 0.000 0.755 137 L CB -0.763 41.294 42.059 -0.002 0.000 0.904 137 L HN 0.281 nan 8.230 nan 0.000 0.435 138 E N -0.328 119.931 120.200 0.098 0.000 2.150 138 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 138 E C 2.290 178.994 176.600 0.173 0.000 0.985 138 E CA 1.001 57.474 56.400 0.122 0.000 0.814 138 E CB -0.011 29.740 29.700 0.084 0.000 0.752 138 E HN 0.271 nan 8.360 nan 0.000 0.466 139 V N 1.398 121.397 119.914 0.143 0.000 2.358 139 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 139 V C 2.238 178.295 176.094 -0.061 0.000 1.047 139 V CA 1.712 64.047 62.300 0.059 0.000 1.035 139 V CB -0.421 31.404 31.823 0.003 0.000 0.658 139 V HN 0.252 nan 8.190 nan 0.000 0.452 140 Q N -0.389 119.377 119.800 -0.057 0.000 2.061 140 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 140 Q C 2.505 178.295 176.000 -0.350 0.000 0.984 140 Q CA 1.664 57.379 55.803 -0.148 0.000 0.846 140 Q CB -0.248 28.463 28.738 -0.045 0.000 0.902 140 Q HN 0.564 nan 8.270 nan 0.000 0.421 141 R N 0.130 120.421 120.500 -0.347 0.000 2.096 141 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 141 R C 2.284 178.140 176.300 -0.740 0.000 1.127 141 R CA 0.850 56.493 56.100 -0.761 0.000 0.968 141 R CB -0.373 29.621 30.300 -0.510 0.000 0.861 141 R HN 0.180 nan 8.270 nan 0.000 0.440 142 L N 1.187 122.221 121.223 -0.315 0.000 2.046 142 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 142 L C 2.005 178.758 176.870 -0.196 0.000 1.077 142 L CA 1.622 56.337 54.840 -0.207 0.000 0.747 142 L CB -0.264 41.643 42.059 -0.253 0.000 0.896 142 L HN 0.106 nan 8.230 nan 0.000 0.432 143 I N -1.119 119.316 120.570 -0.225 0.000 2.252 143 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 143 I C 2.601 178.612 176.117 -0.177 0.000 1.102 143 I CA 0.987 62.184 61.300 -0.172 0.000 1.385 143 I CB -0.251 37.654 38.000 -0.158 0.000 1.064 143 I HN 0.247 nan 8.210 nan 0.000 0.414 144 R N 1.099 121.394 120.500 -0.341 0.000 2.075 144 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 144 R C 1.775 178.144 176.300 0.114 0.000 1.126 144 R CA 1.928 57.843 56.100 -0.310 0.000 0.963 144 R CB -0.392 29.475 30.300 -0.721 0.000 0.858 144 R HN 0.180 nan 8.270 nan 0.000 0.435 145 F N 0.591 120.568 119.950 0.046 0.000 2.698 145 F HA 0.247 4.774 4.527 -0.001 0.000 0.295 145 F C 0.878 176.826 175.800 0.246 0.000 1.124 145 F CA -0.314 57.791 58.000 0.175 0.000 1.426 145 F CB -0.988 38.059 39.000 0.080 0.000 1.120 145 F HN 0.043 nan 8.300 nan 0.000 0.583 146 M N 2.953 122.708 119.600 0.258 0.000 2.248 146 M HA 0.210 4.690 4.480 -0.001 0.000 0.345 146 M C -2.033 174.348 176.300 0.135 0.000 1.243 146 M CA -1.280 54.123 55.300 0.172 0.000 1.090 146 M CB 0.305 32.932 32.600 0.045 0.000 1.683 146 M HN -0.216 nan 8.290 nan 0.000 0.450 147 P HA 0.149 nan 4.420 nan 0.000 0.246 147 P C -1.287 175.959 177.300 -0.090 0.000 1.686 147 P CA 0.364 63.422 63.100 -0.071 0.000 0.867 147 P CB -0.342 31.408 31.700 0.084 0.000 1.733 148 K N -0.812 119.549 120.400 -0.066 0.000 2.508 148 K HA 0.446 4.766 4.320 -0.001 0.000 0.260 148 K C -0.805 175.777 176.600 -0.031 0.000 0.949 148 K CA -1.141 55.124 56.287 -0.036 0.000 0.834 148 K CB 2.379 34.877 32.500 -0.002 0.000 1.365 148 K HN -0.288 nan 8.250 nan 0.000 0.437 149 V N 2.286 122.195 119.914 -0.009 0.000 2.488 149 V HA 0.136 4.255 4.120 -0.001 0.000 0.277 149 V C -0.266 175.840 176.094 0.020 0.000 1.046 149 V CA -0.578 61.727 62.300 0.010 0.000 0.986 149 V CB 1.056 32.899 31.823 0.034 0.000 0.989 149 V HN 0.426 nan 8.190 nan 0.000 0.475 150 V N 7.096 127.016 119.914 0.011 0.000 2.347 150 V HA 0.450 4.569 4.120 -0.001 0.000 0.280 150 V C -0.004 176.097 176.094 0.012 0.000 1.021 150 V CA -0.331 61.972 62.300 0.006 0.000 0.847 150 V CB 1.307 33.120 31.823 -0.018 0.000 0.990 150 V HN 0.644 nan 8.190 nan 0.000 0.444 151 I N 4.424 125.004 120.570 0.016 0.000 2.339 151 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 151 I C 0.114 176.204 176.117 -0.045 0.000 0.994 151 I CA -0.210 61.088 61.300 -0.004 0.000 1.191 151 I CB 1.461 39.466 38.000 0.009 0.000 1.343 151 I HN 0.606 nan 8.210 nan 0.000 0.458 152 C N 8.070 127.324 119.300 -0.077 0.000 2.369 152 C HA 0.500 4.959 4.460 -0.001 0.000 0.358 152 C C 0.122 174.979 174.990 -0.222 0.000 1.274 152 C CA -0.525 58.393 59.018 -0.166 0.000 1.935 152 C CB -0.498 27.137 27.740 -0.174 0.000 2.431 152 C HN 0.659 nan 8.230 nan 0.000 0.545 153 L N 7.348 128.420 121.223 -0.253 0.000 2.301 153 L HA 0.351 4.690 4.340 -0.001 0.000 0.278 153 L C -0.220 176.490 176.870 -0.267 0.000 1.022 153 L CA -0.441 54.272 54.840 -0.211 0.000 0.854 153 L CB 1.108 43.097 42.059 -0.116 0.000 1.226 153 L HN 0.427 nan 8.230 nan 0.000 0.429 154 V N 3.831 123.569 119.914 -0.294 0.000 2.352 154 V HA 0.015 4.135 4.120 -0.001 0.000 0.253 154 V C 1.250 177.271 176.094 -0.121 0.000 1.083 154 V CA -0.344 61.780 62.300 -0.293 0.000 0.993 154 V CB 0.204 31.769 31.823 -0.429 0.000 1.111 154 V HN 0.821 nan 8.190 nan 0.000 0.490 155 N N 3.685 122.397 118.700 0.019 0.000 2.412 155 N HA 0.135 4.874 4.740 -0.001 0.000 0.184 155 N C 0.590 176.218 175.510 0.196 0.000 1.101 155 N CA 0.830 53.932 53.050 0.088 0.000 0.881 155 N CB 1.469 40.026 38.487 0.117 0.000 0.969 155 N HN 0.614 nan 8.380 nan 0.000 0.459 156 G N -0.401 108.483 108.800 0.139 0.000 2.635 156 G HA2 0.279 4.238 3.960 -0.001 0.000 0.194 156 G HA3 0.279 4.238 3.960 -0.001 0.000 0.194 156 G C -1.853 173.025 174.900 -0.037 0.000 1.198 156 G CA -0.996 44.177 45.100 0.121 0.000 0.972 156 G HN 0.136 nan 8.290 nan 0.000 0.520 157 W N 1.324 122.651 121.300 0.044 0.000 2.223 157 W HA 0.480 5.140 4.660 -0.001 0.000 0.334 157 W C 0.499 177.008 176.519 -0.017 0.000 1.334 157 W CA 1.095 58.427 57.345 -0.022 0.000 1.246 157 W CB 0.829 30.278 29.460 -0.018 0.000 1.184 157 W HN 0.633 nan 8.180 nan 0.000 0.563 158 A N 3.297 126.214 122.820 0.161 0.000 2.646 158 A HA 0.807 5.127 4.320 -0.001 0.000 0.312 158 A C -0.777 176.994 177.584 0.311 0.000 1.245 158 A CA -0.493 51.679 52.037 0.225 0.000 0.755 158 A CB 0.187 19.184 19.000 -0.004 0.000 1.132 158 A HN 0.678 nan 8.150 nan 0.000 0.458 159 A N 1.284 124.253 122.820 0.249 0.000 2.413 159 A HA 0.925 5.244 4.320 -0.001 0.000 0.307 159 A C 0.972 178.627 177.584 0.118 0.000 1.087 159 A CA 0.213 52.363 52.037 0.188 0.000 0.750 159 A CB 0.715 19.785 19.000 0.116 0.000 1.296 159 A HN 2.616 nan 8.150 nan 0.000 0.423 160 G N 1.098 109.952 108.800 0.089 0.000 2.634 160 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.309 160 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.309 160 G C 1.445 176.457 174.900 0.187 0.000 1.265 160 G CA 1.228 46.375 45.100 0.079 0.000 0.998 160 G HN 2.152 nan 8.290 nan 0.000 0.551 161 G N 0.238 109.142 108.800 0.174 0.000 2.475 161 G HA2 0.121 4.080 3.960 -0.001 0.000 0.220 161 G HA3 0.121 4.080 3.960 -0.001 0.000 0.220 161 G C 1.887 177.019 174.900 0.386 0.000 1.125 161 G CA 2.079 47.393 45.100 0.357 0.000 0.755 161 G HN 1.788 nan 8.290 nan 0.000 0.565 162 G N -0.580 108.373 108.800 0.255 0.000 2.422 162 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 162 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 162 G C 1.594 176.772 174.900 0.463 0.000 1.146 162 G CA 1.182 46.415 45.100 0.222 0.000 0.769 162 G HN 0.545 nan 8.290 nan 0.000 0.547 163 H N 0.887 120.152 119.070 0.326 0.000 2.357 163 H HA -0.013 4.542 4.556 -0.001 0.000 0.301 163 H C 2.568 178.144 175.328 0.414 0.000 1.082 163 H CA 1.574 57.867 56.048 0.409 0.000 1.342 163 H CB -0.040 29.897 29.762 0.292 0.000 1.389 163 H HN 0.304 nan 8.280 nan 0.000 0.511 164 S N 0.701 116.646 115.700 0.410 0.000 2.399 164 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 164 S C 2.473 177.216 174.600 0.240 0.000 1.022 164 S CA 0.705 59.103 58.200 0.330 0.000 0.983 164 S CB -0.152 63.268 63.200 0.366 0.000 0.803 164 S HN 0.334 nan 8.310 nan 0.000 0.480 165 L N 0.800 122.209 121.223 0.310 0.000 2.083 165 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 165 L C 2.556 179.572 176.870 0.245 0.000 1.083 165 L CA 1.760 56.781 54.840 0.301 0.000 0.752 165 L CB -0.633 41.705 42.059 0.465 0.000 0.899 165 L HN 0.473 nan 8.230 nan 0.000 0.433 166 H N -0.597 118.582 119.070 0.182 0.000 2.326 166 H HA -0.127 4.428 4.556 -0.001 0.000 0.301 166 H C 2.013 177.347 175.328 0.010 0.000 1.081 166 H CA 1.916 57.970 56.048 0.011 0.000 1.334 166 H CB -0.561 29.186 29.762 -0.026 0.000 1.385 166 H HN -0.006 nan 8.280 nan 0.000 0.504 167 V N 0.292 119.818 119.914 -0.645 0.000 2.332 167 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 167 V C 2.647 178.728 176.094 -0.021 0.000 1.055 167 V CA 1.662 63.665 62.300 -0.495 0.000 1.038 167 V CB -0.730 30.998 31.823 -0.159 0.000 0.651 167 V HN 0.470 nan 8.190 nan 0.000 0.450 168 V N -0.808 119.134 119.914 0.047 0.000 2.970 168 V HA -0.079 4.041 4.120 -0.001 0.000 0.260 168 V C 1.332 177.403 176.094 -0.038 0.000 1.100 168 V CA 0.375 62.674 62.300 -0.001 0.000 1.122 168 V CB -0.301 31.411 31.823 -0.186 0.000 0.721 168 V HN 0.641 nan 8.190 nan 0.000 0.483 169 C N 1.274 120.566 119.300 -0.013 0.000 2.700 169 C HA 0.067 4.527 4.460 -0.001 0.000 0.397 169 C C 1.944 176.947 174.990 0.021 0.000 1.301 169 C CA -0.323 58.689 59.018 -0.009 0.000 2.219 169 C CB 0.214 27.955 27.740 0.002 0.000 2.699 169 C HN 0.582 nan 8.230 nan 0.000 0.669 170 D N 0.408 120.817 120.400 0.015 0.000 2.144 170 D HA 0.002 4.642 4.640 -0.001 0.000 0.200 170 D C 0.303 176.616 176.300 0.022 0.000 0.978 170 D CA 1.430 55.445 54.000 0.025 0.000 0.833 170 D CB 0.170 40.981 40.800 0.018 0.000 0.961 170 D HN 0.449 nan 8.370 nan 0.000 0.470 171 L N -0.776 120.465 121.223 0.030 0.000 2.376 171 L HA 0.422 4.761 4.340 -0.001 0.000 0.258 171 L C -0.561 176.308 176.870 -0.001 0.000 1.013 171 L CA -0.533 54.330 54.840 0.038 0.000 0.822 171 L CB 2.726 44.851 42.059 0.110 0.000 1.388 171 L HN -0.332 nan 8.230 nan 0.000 0.413 172 T N 2.221 116.756 114.554 -0.031 0.000 2.971 172 T HA 0.632 4.981 4.350 -0.001 0.000 0.304 172 T C -0.858 173.735 174.700 -0.180 0.000 1.038 172 T CA -0.442 61.627 62.100 -0.051 0.000 1.007 172 T CB 1.674 70.618 68.868 0.125 0.000 1.055 172 T HN 0.257 nan 8.240 nan 0.000 0.451 173 L N 2.258 123.332 121.223 -0.248 0.000 2.362 173 L HA 0.922 5.262 4.340 -0.001 0.000 0.271 173 L C -0.227 176.526 176.870 -0.194 0.000 1.002 173 L CA -1.072 53.573 54.840 -0.326 0.000 0.818 173 L CB 1.863 43.628 42.059 -0.490 0.000 1.298 173 L HN 0.754 nan 8.230 nan 0.000 0.420 174 A N 1.296 124.030 122.820 -0.143 0.000 2.435 174 A HA 0.609 4.928 4.320 -0.001 0.000 0.304 174 A C -0.490 177.045 177.584 -0.081 0.000 1.064 174 A CA -0.516 51.480 52.037 -0.067 0.000 0.727 174 A CB 1.928 20.994 19.000 0.110 0.000 1.284 174 A HN 0.568 nan 8.150 nan 0.000 0.415 175 S N 0.908 116.571 115.700 -0.062 0.000 2.498 175 S HA 0.090 4.559 4.470 -0.001 0.000 0.281 175 S C 1.355 175.913 174.600 -0.070 0.000 1.265 175 S CA -0.064 58.118 58.200 -0.029 0.000 1.071 175 S CB 0.115 63.396 63.200 0.135 0.000 0.894 175 S HN 0.786 nan 8.310 nan 0.000 0.491 176 R N 3.470 123.909 120.500 -0.101 0.000 2.083 176 R HA -0.150 4.190 4.340 -0.001 0.000 0.237 176 R C 1.552 177.727 176.300 -0.209 0.000 1.137 176 R CA 2.366 58.387 56.100 -0.132 0.000 0.951 176 R CB -0.213 30.011 30.300 -0.127 0.000 0.851 176 R HN 0.759 nan 8.270 nan 0.000 0.434 177 E N -1.185 118.814 120.200 -0.335 0.000 2.072 177 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 177 E C 1.044 177.164 176.600 -0.800 0.000 0.982 177 E CA 1.327 57.335 56.400 -0.653 0.000 0.803 177 E CB 0.061 29.164 29.700 -0.995 0.000 0.755 177 E HN 0.469 nan 8.360 nan 0.000 0.453 178 Y N -0.661 119.490 120.300 -0.248 0.000 2.453 178 Y HA 0.483 5.032 4.550 -0.001 0.000 0.247 178 Y C 0.374 176.112 175.900 -0.270 0.000 1.124 178 Y CA -0.563 57.375 58.100 -0.271 0.000 1.243 178 Y CB 0.142 38.355 38.460 -0.411 0.000 1.213 178 Y HN -0.110 nan 8.280 nan 0.000 0.523 179 A N 1.838 124.586 122.820 -0.119 0.000 2.520 179 A HA 0.453 4.772 4.320 -0.001 0.000 0.245 179 A C 0.193 177.568 177.584 -0.348 0.000 1.072 179 A CA 0.011 51.906 52.037 -0.236 0.000 0.761 179 A CB 0.096 19.019 19.000 -0.129 0.000 1.004 179 A HN 0.168 nan 8.150 nan 0.000 0.499 180 R N 1.969 122.112 120.500 -0.594 0.000 2.502 180 R HA 0.362 4.701 4.340 -0.001 0.000 0.298 180 R C -1.897 174.137 176.300 -0.443 0.000 1.018 180 R CA -0.232 55.488 56.100 -0.634 0.000 0.899 180 R CB 1.065 30.442 30.300 -1.538 0.000 1.181 180 R HN 0.620 nan 8.270 nan 0.000 0.444 181 F N 1.944 121.885 119.950 -0.015 0.000 2.415 181 F HA 0.498 5.024 4.527 -0.001 0.000 0.348 181 F C 0.704 176.632 175.800 0.214 0.000 1.119 181 F CA -0.445 57.669 58.000 0.190 0.000 1.069 181 F CB 1.549 40.686 39.000 0.229 0.000 1.124 181 F HN 0.075 nan 8.300 nan 0.000 0.472 182 K N 2.575 123.167 120.400 0.321 0.000 2.619 182 K HA 0.232 4.552 4.320 -0.001 0.000 0.251 182 K C -1.427 175.138 176.600 -0.059 0.000 0.987 182 K CA -0.823 55.568 56.287 0.172 0.000 0.844 182 K CB 1.390 34.072 32.500 0.302 0.000 1.237 182 K HN 0.480 nan 8.250 nan 0.000 0.447 183 Q N 2.691 122.323 119.800 -0.280 0.000 2.441 183 Q HA 0.124 4.464 4.340 -0.001 0.000 0.234 183 Q C 0.126 176.006 176.000 -0.200 0.000 1.078 183 Q CA 0.148 55.684 55.803 -0.444 0.000 0.907 183 Q CB 0.789 28.962 28.738 -0.942 0.000 1.269 183 Q HN 0.662 nan 8.270 nan 0.000 0.502 184 T N -0.456 114.046 114.554 -0.088 0.000 3.144 184 T HA 0.070 4.419 4.350 -0.001 0.000 0.249 184 T C 0.602 175.306 174.700 0.006 0.000 1.089 184 T CA 0.022 62.104 62.100 -0.029 0.000 0.989 184 T CB 0.161 69.011 68.868 -0.030 0.000 0.992 184 T HN 0.334 nan 8.240 nan 0.000 0.540 185 D N 2.737 123.150 120.400 0.022 0.000 2.103 185 D HA -0.110 4.529 4.640 -0.001 0.000 0.190 185 D C 2.399 178.792 176.300 0.154 0.000 0.997 185 D CA 1.836 55.905 54.000 0.114 0.000 0.833 185 D CB -0.693 40.243 40.800 0.227 0.000 0.961 185 D HN 0.556 nan 8.370 nan 0.000 0.447 186 A N 1.639 124.570 122.820 0.185 0.000 1.908 186 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 186 A C 1.542 179.204 177.584 0.130 0.000 1.181 186 A CA 2.086 54.241 52.037 0.197 0.000 0.627 186 A CB -0.593 18.543 19.000 0.227 0.000 0.818 186 A HN 0.401 nan 8.150 nan 0.000 0.445 187 D N -0.614 119.839 120.400 0.087 0.000 2.336 187 D HA 0.019 4.659 4.640 -0.001 0.000 0.229 187 D C 0.926 177.251 176.300 0.041 0.000 1.061 187 D CA 0.811 54.846 54.000 0.058 0.000 0.875 187 D CB 0.190 41.012 40.800 0.037 0.000 0.904 187 D HN 0.285 nan 8.370 nan 0.000 0.525 188 V N 0.062 120.006 119.914 0.050 0.000 3.276 188 V HA 0.335 4.455 4.120 -0.001 0.000 0.319 188 V C 1.331 177.458 176.094 0.055 0.000 1.427 188 V CA 0.720 63.038 62.300 0.030 0.000 1.102 188 V CB -0.271 31.556 31.823 0.006 0.000 1.020 188 V HN 0.369 nan 8.190 nan 0.000 0.456 189 G N 0.926 109.780 108.800 0.090 0.000 2.166 189 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 189 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 189 G C 0.396 175.396 174.900 0.166 0.000 0.986 189 G CA 0.860 46.033 45.100 0.122 0.000 0.683 189 G HN 0.934 nan 8.290 nan 0.000 0.527 190 S N -0.781 115.012 115.700 0.156 0.000 2.739 190 S HA 0.972 5.442 4.470 -0.001 0.000 0.306 190 S C -0.571 174.194 174.600 0.275 0.000 1.115 190 S CA 0.063 58.331 58.200 0.114 0.000 0.985 190 S CB 1.203 64.416 63.200 0.021 0.000 1.133 190 S HN 1.601 nan 8.310 nan 0.000 0.541 191 F N 0.084 120.126 119.950 0.155 0.000 2.690 191 F HA 0.481 5.007 4.527 -0.001 0.000 0.311 191 F C -1.542 174.382 175.800 0.207 0.000 1.111 191 F CA -1.040 57.084 58.000 0.208 0.000 1.003 191 F CB 0.874 39.981 39.000 0.178 0.000 1.283 191 F HN 0.426 nan 8.300 nan 0.000 0.442 192 D N 2.065 122.730 120.400 0.441 0.000 2.473 192 D HA 0.320 4.959 4.640 -0.001 0.000 0.226 192 D C 0.632 177.133 176.300 0.335 0.000 1.089 192 D CA -0.066 54.131 54.000 0.329 0.000 0.883 192 D CB 1.600 42.630 40.800 0.383 0.000 1.029 192 D HN 0.970 nan 8.370 nan 0.000 0.517 193 G N 2.134 111.156 108.800 0.370 0.000 3.327 193 G HA2 0.309 4.269 3.960 -0.001 0.000 0.240 193 G HA3 0.309 4.269 3.960 -0.001 0.000 0.240 193 G C 0.699 175.644 174.900 0.076 0.000 1.222 193 G CA 0.199 45.440 45.100 0.234 0.000 0.871 193 G HN 0.512 nan 8.290 nan 0.000 0.525 194 G N -0.317 108.521 108.800 0.063 0.000 2.844 194 G HA2 0.261 4.221 3.960 -0.001 0.000 0.204 194 G HA3 0.261 4.221 3.960 -0.001 0.000 0.204 194 G C 0.775 175.652 174.900 -0.038 0.000 1.815 194 G CA -0.135 44.934 45.100 -0.051 0.000 0.739 194 G HN 0.035 nan 8.290 nan 0.000 0.807 195 Y N 1.730 122.089 120.300 0.097 0.000 2.224 195 Y HA -0.001 4.549 4.550 -0.001 0.000 0.289 195 Y C 3.005 179.038 175.900 0.221 0.000 1.146 195 Y CA 1.439 59.617 58.100 0.130 0.000 1.182 195 Y CB -0.647 37.832 38.460 0.032 0.000 0.983 195 Y HN 0.326 nan 8.280 nan 0.000 0.524 196 G N -0.999 108.029 108.800 0.379 0.000 2.440 196 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 196 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 196 G C 1.771 176.967 174.900 0.494 0.000 1.154 196 G CA 1.666 47.038 45.100 0.453 0.000 0.767 196 G HN 0.504 nan 8.290 nan 0.000 0.552 197 S N 0.342 116.127 115.700 0.142 0.000 2.541 197 S HA 0.465 4.934 4.470 -0.001 0.000 0.219 197 S C 2.619 177.118 174.600 -0.169 0.000 1.025 197 S CA 1.140 59.112 58.200 -0.380 0.000 0.917 197 S CB -0.614 61.963 63.200 -1.038 0.000 0.859 197 S HN 0.552 nan 8.310 nan 0.000 0.584 198 A N 1.064 123.819 122.820 -0.108 0.000 1.892 198 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 198 A C 2.136 179.761 177.584 0.069 0.000 1.188 198 A CA 2.018 54.029 52.037 -0.043 0.000 0.631 198 A CB -1.512 17.464 19.000 -0.040 0.000 0.822 198 A HN 0.658 nan 8.150 nan 0.000 0.447 199 Y N -0.214 120.098 120.300 0.020 0.000 2.403 199 Y HA -0.080 4.470 4.550 -0.001 0.000 0.291 199 Y C 1.922 177.865 175.900 0.072 0.000 1.143 199 Y CA 1.098 59.254 58.100 0.093 0.000 1.257 199 Y CB -0.257 38.354 38.460 0.252 0.000 0.984 199 Y HN 0.273 nan 8.280 nan 0.000 0.550 200 L N 0.435 121.673 121.223 0.026 0.000 2.093 200 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 200 L C 2.320 179.145 176.870 -0.075 0.000 1.085 200 L CA 2.049 56.876 54.840 -0.023 0.000 0.755 200 L CB -1.214 40.962 42.059 0.195 0.000 0.904 200 L HN 0.160 nan 8.230 nan 0.000 0.435 201 A N -0.774 122.015 122.820 -0.052 0.000 2.070 201 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 201 A C 2.055 179.593 177.584 -0.076 0.000 1.159 201 A CA 1.007 53.015 52.037 -0.048 0.000 0.656 201 A CB -0.489 18.484 19.000 -0.046 0.000 0.800 201 A HN 0.412 nan 8.150 nan 0.000 0.453 202 R N -0.421 119.996 120.500 -0.140 0.000 2.313 202 R HA 0.079 4.419 4.340 -0.001 0.000 0.199 202 R C 1.108 177.277 176.300 -0.218 0.000 0.958 202 R CA 0.714 56.723 56.100 -0.153 0.000 1.047 202 R CB -0.197 30.022 30.300 -0.135 0.000 0.955 202 R HN 0.766 nan 8.270 nan 0.000 0.481 203 Q N -0.956 118.709 119.800 -0.225 0.000 2.534 203 Q HA 0.050 4.390 4.340 -0.001 0.000 0.252 203 Q C 1.494 177.432 176.000 -0.103 0.000 0.850 203 Q CA 0.507 56.191 55.803 -0.199 0.000 0.974 203 Q CB 0.794 29.373 28.738 -0.265 0.000 1.205 203 Q HN 0.190 nan 8.270 nan 0.000 0.593 204 V N -3.261 116.621 119.914 -0.054 0.000 3.477 204 V HA 0.594 4.714 4.120 -0.001 0.000 0.297 204 V C 0.501 176.672 176.094 0.128 0.000 1.433 204 V CA 0.300 62.629 62.300 0.048 0.000 1.052 204 V CB 0.148 31.998 31.823 0.046 0.000 0.895 204 V HN 0.309 nan 8.190 nan 0.000 0.438 205 G N 0.465 109.281 108.800 0.028 0.000 2.699 205 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 205 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 205 G C -0.033 174.855 174.900 -0.020 0.000 1.301 205 G CA 0.160 45.255 45.100 -0.008 0.000 0.816 205 G HN 0.183 nan 8.290 nan 0.000 0.595 206 Q N -0.063 119.707 119.800 -0.050 0.000 2.084 206 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 206 Q C 2.710 178.678 176.000 -0.053 0.000 0.978 206 Q CA 1.758 57.532 55.803 -0.048 0.000 0.844 206 Q CB -0.192 28.521 28.738 -0.043 0.000 0.898 206 Q HN 0.632 nan 8.270 nan 0.000 0.426 207 K N 0.123 120.452 120.400 -0.117 0.000 1.985 207 K HA -0.092 4.228 4.320 -0.001 0.000 0.210 207 K C 2.144 178.710 176.600 -0.056 0.000 1.047 207 K CA 0.990 57.190 56.287 -0.144 0.000 0.932 207 K CB -0.536 31.769 32.500 -0.325 0.000 0.716 207 K HN 0.160 nan 8.250 nan 0.000 0.439 208 F N 1.271 121.212 119.950 -0.016 0.000 2.134 208 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 208 F C 2.567 178.346 175.800 -0.034 0.000 1.097 208 F CA 0.852 58.831 58.000 -0.035 0.000 1.264 208 F CB -1.251 37.703 39.000 -0.077 0.000 1.001 208 F HN 0.044 nan 8.300 nan 0.000 0.479 209 A N 0.187 123.102 122.820 0.158 0.000 1.908 209 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 209 A C 2.366 179.979 177.584 0.048 0.000 1.181 209 A CA 1.783 53.884 52.037 0.106 0.000 0.627 209 A CB -0.711 18.309 19.000 0.033 0.000 0.818 209 A HN 0.325 nan 8.150 nan 0.000 0.445 210 R N -0.728 119.730 120.500 -0.070 0.000 2.092 210 R HA -0.125 4.215 4.340 -0.001 0.000 0.231 210 R C 2.334 178.549 176.300 -0.142 0.000 1.119 210 R CA 1.378 57.276 56.100 -0.338 0.000 0.970 210 R CB -0.289 29.930 30.300 -0.135 0.000 0.864 210 R HN 0.808 nan 8.270 nan 0.000 0.440 211 E N 1.224 121.498 120.200 0.124 0.000 2.031 211 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 211 E C 1.943 178.683 176.600 0.233 0.000 0.994 211 E CA 1.247 57.792 56.400 0.241 0.000 0.800 211 E CB -0.050 29.821 29.700 0.284 0.000 0.752 211 E HN 0.278 nan 8.360 nan 0.000 0.447 212 I N 0.093 120.767 120.570 0.172 0.000 2.194 212 I HA -0.284 3.886 4.170 -0.001 0.000 0.246 212 I C 2.150 178.305 176.117 0.063 0.000 1.093 212 I CA 1.267 62.642 61.300 0.126 0.000 1.355 212 I CB -0.272 37.733 38.000 0.009 0.000 1.046 212 I HN 0.146 nan 8.210 nan 0.000 0.413 213 F N -0.320 119.603 119.950 -0.044 0.000 2.149 213 F HA -0.097 4.429 4.527 -0.001 0.000 0.294 213 F C 2.153 177.994 175.800 0.067 0.000 1.095 213 F CA 1.249 59.218 58.000 -0.052 0.000 1.276 213 F CB -0.476 38.410 39.000 -0.191 0.000 1.023 213 F HN -0.109 nan 8.300 nan 0.000 0.480 214 F N -0.280 119.831 119.950 0.267 0.000 2.134 214 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 214 F C 2.014 177.889 175.800 0.125 0.000 1.097 214 F CA 1.125 59.227 58.000 0.170 0.000 1.264 214 F CB -1.256 37.823 39.000 0.132 0.000 1.001 214 F HN -0.120 nan 8.300 nan 0.000 0.479 215 L N -0.936 120.474 121.223 0.313 0.000 2.416 215 L HA 0.285 4.624 4.340 -0.001 0.000 0.216 215 L C 1.824 178.775 176.870 0.135 0.000 1.098 215 L CA 0.878 55.836 54.840 0.197 0.000 0.840 215 L CB -1.064 41.102 42.059 0.179 0.000 0.981 215 L HN 0.271 nan 8.230 nan 0.000 0.462 216 G N 0.579 109.456 108.800 0.128 0.000 2.249 216 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.273 216 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.273 216 G C 0.547 175.478 174.900 0.052 0.000 1.036 216 G CA 0.210 45.347 45.100 0.062 0.000 0.824 216 G HN 0.310 nan 8.290 nan 0.000 0.504 217 R N -0.531 120.000 120.500 0.051 0.000 2.649 217 R HA 0.484 4.823 4.340 -0.001 0.000 0.270 217 R C 0.325 176.505 176.300 -0.200 0.000 1.105 217 R CA 0.168 56.191 56.100 -0.128 0.000 1.193 217 R CB 0.403 30.515 30.300 -0.313 0.000 1.120 217 R HN 0.172 nan 8.270 nan 0.000 0.561 218 T N 1.882 116.283 114.554 -0.256 0.000 2.799 218 T HA 0.362 4.711 4.350 -0.001 0.000 0.286 218 T C -0.984 173.512 174.700 -0.341 0.000 0.973 218 T CA -0.208 61.823 62.100 -0.116 0.000 1.035 218 T CB 0.301 69.193 68.868 0.040 0.000 0.932 218 T HN 0.261 nan 8.240 nan 0.000 0.469 219 Y N 0.857 121.199 120.300 0.071 0.000 2.524 219 Y HA 0.517 5.067 4.550 -0.001 0.000 0.344 219 Y C 1.151 177.106 175.900 0.092 0.000 1.012 219 Y CA -1.190 56.942 58.100 0.053 0.000 1.068 219 Y CB 1.433 39.908 38.460 0.025 0.000 1.249 219 Y HN 0.679 nan 8.280 nan 0.000 0.468 220 T N -1.981 112.686 114.554 0.188 0.000 2.824 220 T HA 0.533 4.883 4.350 -0.001 0.000 0.277 220 T C 1.240 176.041 174.700 0.168 0.000 0.975 220 T CA -0.161 62.008 62.100 0.116 0.000 0.966 220 T CB 1.302 70.181 68.868 0.018 0.000 1.054 220 T HN 0.777 nan 8.240 nan 0.000 0.533 221 A N 0.153 123.059 122.820 0.143 0.000 1.902 221 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 221 A C 2.271 179.857 177.584 0.002 0.000 1.181 221 A CA 1.957 54.070 52.037 0.128 0.000 0.623 221 A CB -1.229 17.809 19.000 0.062 0.000 0.818 221 A HN 0.950 nan 8.150 nan 0.000 0.443 222 E N 0.239 120.435 120.200 -0.007 0.000 2.077 222 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 222 E C 2.136 178.739 176.600 0.005 0.000 0.989 222 E CA 1.909 58.307 56.400 -0.003 0.000 0.800 222 E CB -0.393 29.295 29.700 -0.019 0.000 0.746 222 E HN 0.729 nan 8.360 nan 0.000 0.452 223 Q N -0.927 118.865 119.800 -0.013 0.000 2.084 223 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 223 Q C 2.078 177.972 176.000 -0.177 0.000 0.978 223 Q CA 1.599 57.373 55.803 -0.048 0.000 0.844 223 Q CB -0.209 28.569 28.738 0.066 0.000 0.898 223 Q HN 0.264 nan 8.270 nan 0.000 0.426 224 M N -0.288 119.176 119.600 -0.227 0.000 2.296 224 M HA -0.134 4.346 4.480 -0.001 0.000 0.265 224 M C 1.757 177.883 176.300 -0.291 0.000 1.064 224 M CA 1.629 56.678 55.300 -0.418 0.000 1.109 224 M CB -0.323 31.782 32.600 -0.824 0.000 1.396 224 M HN 0.226 nan 8.290 nan 0.000 0.430 225 H N -0.802 118.118 119.070 -0.250 0.000 2.363 225 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 225 H C 1.845 177.084 175.328 -0.147 0.000 1.074 225 H CA 1.726 57.671 56.048 -0.171 0.000 1.354 225 H CB 0.172 29.865 29.762 -0.115 0.000 1.397 225 H HN 0.300 nan 8.280 nan 0.000 0.516 226 Q N 0.022 119.721 119.800 -0.169 0.000 2.124 226 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 226 Q C 2.304 178.144 176.000 -0.267 0.000 0.977 226 Q CA 1.498 57.180 55.803 -0.202 0.000 0.850 226 Q CB -0.165 28.500 28.738 -0.123 0.000 0.901 226 Q HN 0.612 nan 8.270 nan 0.000 0.429 227 M N -1.573 117.807 119.600 -0.365 0.000 2.419 227 M HA 0.013 4.492 4.480 -0.001 0.000 0.264 227 M C 0.979 177.144 176.300 -0.224 0.000 1.082 227 M CA 1.154 56.192 55.300 -0.436 0.000 1.119 227 M CB 0.275 32.450 32.600 -0.708 0.000 1.398 227 M HN 0.405 nan 8.290 nan 0.000 0.453 228 G N -0.564 108.088 108.800 -0.247 0.000 2.168 228 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.197 228 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.197 228 G C 0.664 175.466 174.900 -0.164 0.000 0.997 228 G CA 0.148 45.133 45.100 -0.193 0.000 0.658 228 G HN 0.509 nan 8.290 nan 0.000 0.513 229 A N -0.707 122.005 122.820 -0.181 0.000 2.220 229 A HA 0.703 5.023 4.320 -0.001 0.000 0.211 229 A C 0.844 178.395 177.584 -0.054 0.000 1.176 229 A CA 1.178 53.140 52.037 -0.124 0.000 0.834 229 A CB 0.569 19.495 19.000 -0.123 0.000 0.868 229 A HN 0.990 nan 8.150 nan 0.000 0.488 230 V N 1.299 121.149 119.914 -0.107 0.000 2.378 230 V HA 0.140 4.260 4.120 -0.001 0.000 0.288 230 V C 0.360 176.524 176.094 0.116 0.000 1.016 230 V CA -0.552 61.727 62.300 -0.034 0.000 0.840 230 V CB 1.129 32.891 31.823 -0.102 0.000 0.994 230 V HN 0.491 nan 8.190 nan 0.000 0.431 231 N N 2.947 121.693 118.700 0.076 0.000 2.120 231 N HA 0.118 4.857 4.740 -0.001 0.000 0.188 231 N C 0.417 176.088 175.510 0.268 0.000 1.024 231 N CA 1.396 54.550 53.050 0.173 0.000 0.852 231 N CB 0.081 38.658 38.487 0.149 0.000 1.003 231 N HN 0.833 nan 8.380 nan 0.000 0.424 232 A N -0.816 121.993 122.820 -0.019 0.000 2.604 232 A HA 0.567 4.887 4.320 -0.001 0.000 0.295 232 A C -1.393 176.023 177.584 -0.280 0.000 1.067 232 A CA -0.672 51.246 52.037 -0.198 0.000 0.683 232 A CB 1.075 20.038 19.000 -0.062 0.000 1.281 232 A HN -0.127 nan 8.150 nan 0.000 0.407 233 V N 0.848 120.562 119.914 -0.334 0.000 2.481 233 V HA 0.774 4.894 4.120 -0.001 0.000 0.286 233 V C 0.578 176.566 176.094 -0.176 0.000 1.042 233 V CA 0.318 62.480 62.300 -0.230 0.000 0.928 233 V CB 1.246 32.932 31.823 -0.227 0.000 0.986 233 V HN 1.585 nan 8.190 nan 0.000 0.462 234 A N 3.289 126.020 122.820 -0.147 0.000 2.469 234 A HA 0.788 5.107 4.320 -0.001 0.000 0.299 234 A C -0.573 176.953 177.584 -0.097 0.000 1.098 234 A CA -0.772 51.194 52.037 -0.119 0.000 0.737 234 A CB 1.242 20.161 19.000 -0.137 0.000 1.312 234 A HN 0.663 nan 8.150 nan 0.000 0.414 235 E N 0.699 120.854 120.200 -0.075 0.000 2.384 235 E HA 0.028 4.378 4.350 -0.001 0.000 0.266 235 E C 0.747 177.319 176.600 -0.047 0.000 1.012 235 E CA 0.210 56.576 56.400 -0.057 0.000 0.901 235 E CB 0.560 30.235 29.700 -0.041 0.000 0.967 235 E HN 0.809 nan 8.360 nan 0.000 0.435 236 H N 3.695 122.681 119.070 -0.140 0.000 2.272 236 H HA -0.258 4.297 4.556 -0.001 0.000 0.289 236 H C 1.722 176.969 175.328 -0.135 0.000 1.100 236 H CA 2.943 58.897 56.048 -0.156 0.000 1.209 236 H CB 0.086 29.761 29.762 -0.145 0.000 1.348 236 H HN 0.611 nan 8.280 nan 0.000 0.481 237 A N 0.244 123.021 122.820 -0.072 0.000 2.125 237 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 237 A C 1.825 179.353 177.584 -0.094 0.000 1.156 237 A CA 1.802 53.786 52.037 -0.089 0.000 0.671 237 A CB -0.202 18.800 19.000 0.004 0.000 0.794 237 A HN 0.753 nan 8.150 nan 0.000 0.459 238 E N -0.955 119.191 120.200 -0.091 0.000 2.498 238 E HA 0.102 4.452 4.350 -0.001 0.000 0.203 238 E C 1.360 177.909 176.600 -0.085 0.000 1.013 238 E CA -0.254 56.105 56.400 -0.067 0.000 0.927 238 E CB -0.003 29.671 29.700 -0.044 0.000 1.012 238 E HN 0.437 nan 8.360 nan 0.000 0.482 239 L N 2.157 123.297 121.223 -0.140 0.000 1.997 239 L HA -0.254 4.085 4.340 -0.001 0.000 0.216 239 L C 1.927 178.737 176.870 -0.100 0.000 1.074 239 L CA 2.067 56.816 54.840 -0.151 0.000 0.763 239 L CB -0.180 41.753 42.059 -0.211 0.000 0.890 239 L HN 0.042 nan 8.230 nan 0.000 0.434 240 E N -1.773 118.399 120.200 -0.047 0.000 2.216 240 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 240 E C 1.909 178.550 176.600 0.069 0.000 0.988 240 E CA 1.274 57.703 56.400 0.049 0.000 0.834 240 E CB -0.095 29.689 29.700 0.141 0.000 0.772 240 E HN 0.562 nan 8.360 nan 0.000 0.479 241 T N 0.899 115.470 114.554 0.028 0.000 2.708 241 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 241 T C 2.123 176.842 174.700 0.032 0.000 1.037 241 T CA 1.018 63.133 62.100 0.025 0.000 1.146 241 T CB -0.162 68.708 68.868 0.004 0.000 0.865 241 T HN -0.015 nan 8.240 nan 0.000 0.435 242 V N 1.419 121.339 119.914 0.009 0.000 2.427 242 V HA -0.071 4.049 4.120 -0.001 0.000 0.248 242 V C 2.862 178.978 176.094 0.037 0.000 1.051 242 V CA 1.861 64.183 62.300 0.036 0.000 1.048 242 V CB -1.336 30.456 31.823 -0.052 0.000 0.666 242 V HN 0.598 nan 8.190 nan 0.000 0.456 243 G N -0.334 108.438 108.800 -0.046 0.000 2.422 243 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 243 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 243 G C 1.596 176.560 174.900 0.106 0.000 1.146 243 G CA 0.756 45.840 45.100 -0.027 0.000 0.769 243 G HN 0.466 nan 8.290 nan 0.000 0.547 244 L N -0.181 121.097 121.223 0.092 0.000 2.141 244 L HA -0.066 4.273 4.340 -0.001 0.000 0.209 244 L C 2.923 179.813 176.870 0.033 0.000 1.094 244 L CA 1.187 56.045 54.840 0.031 0.000 0.763 244 L CB -0.227 41.801 42.059 -0.051 0.000 0.908 244 L HN 0.262 nan 8.230 nan 0.000 0.437 245 Q N -0.229 119.633 119.800 0.103 0.000 2.050 245 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 245 Q C 1.924 178.022 176.000 0.163 0.000 0.980 245 Q CA 2.023 57.895 55.803 0.115 0.000 0.840 245 Q CB -0.438 28.397 28.738 0.162 0.000 0.898 245 Q HN 0.360 nan 8.270 nan 0.000 0.424 246 W N 0.327 121.609 121.300 -0.030 0.000 2.338 246 W HA -0.041 4.619 4.660 -0.001 0.000 0.304 246 W C 2.443 178.949 176.519 -0.023 0.000 1.212 246 W CA 1.697 59.029 57.345 -0.022 0.000 1.264 246 W CB -1.018 28.434 29.460 -0.013 0.000 1.142 246 W HN 0.333 nan 8.180 nan 0.000 0.512 247 A N -0.154 122.788 122.820 0.203 0.000 1.969 247 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 247 A C 2.115 179.715 177.584 0.027 0.000 1.169 247 A CA 2.162 54.260 52.037 0.101 0.000 0.635 247 A CB -1.103 17.946 19.000 0.081 0.000 0.810 247 A HN 0.151 nan 8.150 nan 0.000 0.445 248 A N -0.121 122.697 122.820 -0.003 0.000 1.898 248 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 248 A C 1.895 179.459 177.584 -0.033 0.000 1.181 248 A CA 1.505 53.519 52.037 -0.039 0.000 0.620 248 A CB -0.446 18.519 19.000 -0.058 0.000 0.819 248 A HN 0.604 nan 8.150 nan 0.000 0.442 249 E N -0.344 119.832 120.200 -0.040 0.000 2.150 249 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 249 E C 1.802 178.370 176.600 -0.053 0.000 0.985 249 E CA 1.071 57.428 56.400 -0.070 0.000 0.814 249 E CB -0.232 29.385 29.700 -0.139 0.000 0.752 249 E HN 0.703 nan 8.360 nan 0.000 0.466 250 I N 1.433 121.987 120.570 -0.027 0.000 2.286 250 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 250 I C 1.872 177.985 176.117 -0.006 0.000 1.104 250 I CA 0.668 61.963 61.300 -0.008 0.000 1.397 250 I CB -0.179 37.837 38.000 0.027 0.000 1.072 250 I HN 0.059 nan 8.210 nan 0.000 0.417 251 N N 1.106 119.803 118.700 -0.004 0.000 2.459 251 N HA -0.045 4.695 4.740 -0.001 0.000 0.181 251 N C 1.679 177.182 175.510 -0.011 0.000 1.046 251 N CA 1.104 54.151 53.050 -0.005 0.000 0.904 251 N CB -0.039 38.446 38.487 -0.004 0.000 0.964 251 N HN 0.314 nan 8.380 nan 0.000 0.444 252 A N 0.699 123.507 122.820 -0.019 0.000 2.167 252 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 252 A C 1.083 178.656 177.584 -0.019 0.000 1.151 252 A CA 0.643 52.667 52.037 -0.021 0.000 0.735 252 A CB 0.114 19.097 19.000 -0.029 0.000 0.802 252 A HN 0.130 nan 8.150 nan 0.000 0.467 253 K N -0.356 120.034 120.400 -0.017 0.000 2.240 253 K HA 0.383 4.703 4.320 -0.001 0.000 0.237 253 K C 0.035 176.629 176.600 -0.010 0.000 1.027 253 K CA -0.455 55.824 56.287 -0.014 0.000 0.937 253 K CB 0.622 33.113 32.500 -0.014 0.000 1.171 253 K HN 0.077 nan 8.250 nan 0.000 0.479 254 S N 1.421 117.116 115.700 -0.009 0.000 2.515 254 S HA 0.056 4.526 4.470 -0.001 0.000 0.285 254 S C -1.757 172.838 174.600 -0.008 0.000 1.265 254 S CA -1.299 56.896 58.200 -0.008 0.000 1.079 254 S CB 0.248 63.443 63.200 -0.009 0.000 0.877 254 S HN 0.242 nan 8.310 nan 0.000 0.493 255 P HA -0.153 nan 4.420 nan 0.000 0.215 255 P C 1.521 178.811 177.300 -0.016 0.000 1.153 255 P CA 1.084 64.178 63.100 -0.010 0.000 0.853 255 P CB 0.082 31.780 31.700 -0.004 0.000 0.788 256 Q N -0.779 119.013 119.800 -0.014 0.000 2.020 256 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 256 Q C 2.079 178.066 176.000 -0.021 0.000 0.982 256 Q CA 1.890 57.682 55.803 -0.018 0.000 0.838 256 Q CB -0.628 28.100 28.738 -0.016 0.000 0.899 256 Q HN 0.065 nan 8.270 nan 0.000 0.423 257 A N 0.721 123.533 122.820 -0.014 0.000 1.883 257 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 257 A C 2.021 179.604 177.584 -0.002 0.000 1.186 257 A CA 1.664 53.698 52.037 -0.005 0.000 0.624 257 A CB -0.657 18.341 19.000 -0.002 0.000 0.822 257 A HN 0.444 nan 8.150 nan 0.000 0.444 258 Q N -0.768 119.027 119.800 -0.008 0.000 2.096 258 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 258 Q C 2.247 178.215 176.000 -0.053 0.000 0.982 258 Q CA 1.857 57.654 55.803 -0.009 0.000 0.850 258 Q CB -0.422 28.309 28.738 -0.011 0.000 0.901 258 Q HN 0.780 nan 8.270 nan 0.000 0.422 259 R N -0.106 120.341 120.500 -0.088 0.000 2.073 259 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 259 R C 2.262 178.443 176.300 -0.198 0.000 1.134 259 R CA 1.325 57.306 56.100 -0.199 0.000 0.952 259 R CB 0.014 30.249 30.300 -0.109 0.000 0.850 259 R HN 0.134 nan 8.270 nan 0.000 0.433 260 M N 0.412 119.992 119.600 -0.033 0.000 2.117 260 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 260 M C 2.299 178.723 176.300 0.206 0.000 1.065 260 M CA 1.440 56.795 55.300 0.091 0.000 1.114 260 M CB -0.824 31.805 32.600 0.049 0.000 1.361 260 M HN 0.239 nan 8.290 nan 0.000 0.408 261 L N -0.120 121.149 121.223 0.076 0.000 2.046 261 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 261 L C 2.641 179.577 176.870 0.109 0.000 1.077 261 L CA 1.353 56.214 54.840 0.035 0.000 0.747 261 L CB -0.695 41.407 42.059 0.070 0.000 0.896 261 L HN 0.321 nan 8.230 nan 0.000 0.432 262 K N 0.089 120.538 120.400 0.082 0.000 2.032 262 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 262 K C 2.035 178.744 176.600 0.182 0.000 1.048 262 K CA 1.709 58.055 56.287 0.098 0.000 0.927 262 K CB -0.140 32.242 32.500 -0.198 0.000 0.712 262 K HN 0.046 nan 8.250 nan 0.000 0.441 263 F N 0.745 120.841 119.950 0.242 0.000 2.407 263 F HA 0.065 4.592 4.527 -0.001 0.000 0.299 263 F C 2.330 178.253 175.800 0.204 0.000 1.097 263 F CA 0.564 58.728 58.000 0.272 0.000 1.422 263 F CB -0.877 38.325 39.000 0.336 0.000 1.067 263 F HN 0.140 nan 8.300 nan 0.000 0.539 264 A N -0.314 122.655 122.820 0.249 0.000 1.898 264 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 264 A C 2.022 179.524 177.584 -0.138 0.000 1.181 264 A CA 1.222 53.134 52.037 -0.209 0.000 0.620 264 A CB -1.180 17.625 19.000 -0.324 0.000 0.819 264 A HN 0.243 nan 8.150 nan 0.000 0.442 265 F N 0.823 120.819 119.950 0.076 0.000 2.186 265 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 265 F C 2.158 178.032 175.800 0.123 0.000 1.090 265 F CA 1.471 59.523 58.000 0.086 0.000 1.307 265 F CB -0.524 38.534 39.000 0.097 0.000 1.019 265 F HN 0.203 nan 8.300 nan 0.000 0.489 266 N N 0.091 119.002 118.700 0.353 0.000 2.270 266 N HA -0.110 4.629 4.740 -0.001 0.000 0.181 266 N C 1.929 177.562 175.510 0.205 0.000 1.016 266 N CA 0.441 53.666 53.050 0.291 0.000 0.870 266 N CB -0.687 38.014 38.487 0.355 0.000 0.979 266 N HN 0.104 nan 8.380 nan 0.000 0.431 267 L N 0.676 121.985 121.223 0.144 0.000 1.991 267 L HA -0.179 4.161 4.340 -0.001 0.000 0.221 267 L C 1.694 178.583 176.870 0.031 0.000 1.079 267 L CA 1.714 56.578 54.840 0.040 0.000 0.778 267 L CB -0.979 41.012 42.059 -0.113 0.000 0.893 267 L HN 0.107 nan 8.230 nan 0.000 0.437 268 L N -0.828 120.415 121.223 0.034 0.000 2.240 268 L HA -0.076 4.264 4.340 -0.001 0.000 0.211 268 L C 2.125 179.036 176.870 0.069 0.000 1.106 268 L CA 1.295 56.155 54.840 0.034 0.000 0.793 268 L CB -0.981 41.088 42.059 0.018 0.000 0.927 268 L HN 0.325 nan 8.230 nan 0.000 0.446 269 D N -0.432 120.038 120.400 0.117 0.000 2.277 269 D HA -0.103 4.536 4.640 -0.001 0.000 0.208 269 D C 0.699 177.060 176.300 0.102 0.000 0.962 269 D CA 0.769 54.843 54.000 0.124 0.000 0.865 269 D CB 0.163 41.087 40.800 0.206 0.000 0.939 269 D HN 0.312 nan 8.370 nan 0.000 0.510 270 D N 0.118 120.589 120.400 0.118 0.000 2.325 270 D HA 0.180 4.819 4.640 -0.001 0.000 0.225 270 D C 1.535 177.869 176.300 0.056 0.000 1.096 270 D CA 0.208 54.279 54.000 0.118 0.000 0.844 270 D CB 0.348 41.259 40.800 0.185 0.000 0.925 270 D HN 0.120 nan 8.370 nan 0.000 0.513 271 G N 1.418 110.239 108.800 0.034 0.000 2.652 271 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.318 271 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.318 271 G C 1.162 176.057 174.900 -0.008 0.000 1.295 271 G CA 0.364 45.470 45.100 0.010 0.000 0.999 271 G HN 0.357 nan 8.290 nan 0.000 0.548 272 L N 0.197 121.410 121.223 -0.017 0.000 2.131 272 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 272 L C 3.201 180.031 176.870 -0.065 0.000 1.092 272 L CA 1.466 56.286 54.840 -0.034 0.000 0.759 272 L CB -0.657 41.384 42.059 -0.031 0.000 0.903 272 L HN 0.416 nan 8.230 nan 0.000 0.435 273 V N -0.070 119.801 119.914 -0.072 0.000 2.343 273 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 273 V C 2.607 178.578 176.094 -0.204 0.000 1.051 273 V CA 2.003 64.206 62.300 -0.160 0.000 1.036 273 V CB -1.261 30.479 31.823 -0.139 0.000 0.654 273 V HN 0.570 nan 8.190 nan 0.000 0.451 274 G N -1.301 107.444 108.800 -0.091 0.000 2.422 274 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 274 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 274 G C 1.546 176.417 174.900 -0.049 0.000 1.146 274 G CA 0.931 46.000 45.100 -0.051 0.000 0.769 274 G HN 0.530 nan 8.290 nan 0.000 0.547 275 Q N -0.354 119.423 119.800 -0.038 0.000 2.079 275 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 275 Q C 2.532 178.513 176.000 -0.030 0.000 0.974 275 Q CA 1.513 57.315 55.803 -0.002 0.000 0.840 275 Q CB -0.246 28.485 28.738 -0.011 0.000 0.898 275 Q HN 0.644 nan 8.270 nan 0.000 0.430 276 Q N 0.138 119.875 119.800 -0.105 0.000 2.096 276 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 276 Q C 2.082 177.944 176.000 -0.230 0.000 0.982 276 Q CA 1.418 57.132 55.803 -0.149 0.000 0.850 276 Q CB -0.083 28.550 28.738 -0.175 0.000 0.901 276 Q HN 0.489 nan 8.270 nan 0.000 0.422 277 L N -0.432 120.576 121.223 -0.358 0.000 2.027 277 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 277 L C 2.400 178.947 176.870 -0.538 0.000 1.074 277 L CA 1.022 55.470 54.840 -0.652 0.000 0.745 277 L CB -0.472 40.919 42.059 -1.114 0.000 0.898 277 L HN 0.236 nan 8.230 nan 0.000 0.433 278 F N 0.713 120.447 119.950 -0.360 0.000 2.113 278 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 278 F C 2.474 178.228 175.800 -0.076 0.000 1.103 278 F CA 1.316 59.257 58.000 -0.099 0.000 1.248 278 F CB -0.292 38.703 39.000 -0.008 0.000 0.999 278 F HN -0.011 nan 8.300 nan 0.000 0.475 279 A N 0.208 123.040 122.820 0.019 0.000 1.940 279 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 279 A C 2.477 179.978 177.584 -0.138 0.000 1.176 279 A CA 1.659 53.669 52.037 -0.045 0.000 0.631 279 A CB -1.836 17.163 19.000 -0.001 0.000 0.814 279 A HN 0.519 nan 8.150 nan 0.000 0.446 280 G N -0.465 108.236 108.800 -0.166 0.000 2.440 280 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 280 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 280 G C 1.383 176.189 174.900 -0.157 0.000 1.154 280 G CA 1.056 46.059 45.100 -0.162 0.000 0.767 280 G HN 0.465 nan 8.290 nan 0.000 0.552 281 E N 0.783 120.864 120.200 -0.198 0.000 2.150 281 E HA -0.025 4.325 4.350 -0.001 0.000 0.193 281 E C 2.860 179.337 176.600 -0.206 0.000 0.985 281 E CA 0.954 57.251 56.400 -0.172 0.000 0.814 281 E CB -0.470 29.123 29.700 -0.178 0.000 0.752 281 E HN 0.384 nan 8.360 nan 0.000 0.466 282 A N 0.990 123.649 122.820 -0.268 0.000 1.898 282 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 282 A C 2.464 179.986 177.584 -0.102 0.000 1.181 282 A CA 2.316 54.235 52.037 -0.197 0.000 0.620 282 A CB -0.953 17.940 19.000 -0.178 0.000 0.819 282 A HN 0.398 nan 8.150 nan 0.000 0.442 283 T N -1.912 112.589 114.554 -0.087 0.000 2.867 283 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 283 T C 1.963 176.656 174.700 -0.012 0.000 1.057 283 T CA 1.387 63.461 62.100 -0.044 0.000 1.136 283 T CB -0.361 68.475 68.868 -0.052 0.000 0.874 283 T HN 0.529 nan 8.240 nan 0.000 0.466 284 R N 0.765 121.240 120.500 -0.042 0.000 2.081 284 R HA 0.067 4.406 4.340 -0.001 0.000 0.235 284 R C 2.498 178.818 176.300 0.033 0.000 1.131 284 R CA 1.209 57.299 56.100 -0.016 0.000 0.960 284 R CB -0.529 29.743 30.300 -0.046 0.000 0.856 284 R HN 0.449 nan 8.270 nan 0.000 0.436 285 L N 0.390 121.606 121.223 -0.012 0.000 2.046 285 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 285 L C 2.760 179.633 176.870 0.006 0.000 1.077 285 L CA 1.307 56.141 54.840 -0.011 0.000 0.747 285 L CB -0.571 41.458 42.059 -0.050 0.000 0.896 285 L HN 0.342 nan 8.230 nan 0.000 0.432 286 A N -0.759 122.064 122.820 0.004 0.000 1.902 286 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 286 A C 2.189 179.785 177.584 0.020 0.000 1.181 286 A CA 1.350 53.383 52.037 -0.006 0.000 0.623 286 A CB -0.926 18.064 19.000 -0.018 0.000 0.818 286 A HN 0.446 nan 8.150 nan 0.000 0.443 287 Y N 1.307 121.577 120.300 -0.050 0.000 2.193 287 Y HA -0.220 4.330 4.550 -0.001 0.000 0.285 287 Y C 2.050 177.937 175.900 -0.023 0.000 1.166 287 Y CA 2.081 60.160 58.100 -0.036 0.000 1.181 287 Y CB -0.288 38.152 38.460 -0.033 0.000 0.976 287 Y HN 0.437 nan 8.280 nan 0.000 0.520 288 M N 0.524 120.155 119.600 0.051 0.000 2.571 288 M HA 0.234 4.714 4.480 -0.001 0.000 0.235 288 M C 0.189 176.470 176.300 -0.032 0.000 1.216 288 M CA 0.227 55.528 55.300 0.002 0.000 0.979 288 M CB -0.730 31.906 32.600 0.060 0.000 1.616 288 M HN 0.044 nan 8.290 nan 0.000 0.469 289 T N -3.650 110.866 114.554 -0.063 0.000 2.943 289 T HA 0.318 4.668 4.350 -0.001 0.000 0.284 289 T C 0.518 175.187 174.700 -0.052 0.000 1.015 289 T CA -0.789 61.285 62.100 -0.044 0.000 1.042 289 T CB 1.858 70.691 68.868 -0.058 0.000 1.055 289 T HN 0.082 nan 8.240 nan 0.000 0.500 290 D N 0.378 120.797 120.400 0.032 0.000 2.117 290 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 290 D C 1.760 178.041 176.300 -0.030 0.000 0.987 290 D CA 1.457 55.527 54.000 0.115 0.000 0.829 290 D CB -0.139 40.866 40.800 0.341 0.000 0.961 290 D HN 0.900 nan 8.370 nan 0.000 0.460 291 E N 0.685 120.602 120.200 -0.471 0.000 2.085 291 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 291 E C 1.947 178.369 176.600 -0.296 0.000 0.994 291 E CA 1.253 56.981 56.400 -1.121 0.000 0.801 291 E CB 0.022 28.977 29.700 -1.241 0.000 0.743 291 E HN 0.182 nan 8.360 nan 0.000 0.453 292 A N 0.324 123.021 122.820 -0.206 0.000 1.929 292 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 292 A C 2.384 179.884 177.584 -0.139 0.000 1.176 292 A CA 1.143 53.096 52.037 -0.140 0.000 0.628 292 A CB -0.506 18.375 19.000 -0.198 0.000 0.816 292 A HN 0.215 nan 8.150 nan 0.000 0.444 293 V N 0.703 120.534 119.914 -0.137 0.000 2.252 293 V HA -0.194 3.926 4.120 -0.001 0.000 0.249 293 V C 1.499 177.574 176.094 -0.032 0.000 1.056 293 V CA 1.962 64.202 62.300 -0.100 0.000 1.022 293 V CB -0.871 30.925 31.823 -0.044 0.000 0.641 293 V HN 0.776 nan 8.190 nan 0.000 0.445 294 E N -0.296 119.910 120.200 0.011 0.000 2.409 294 E HA 0.344 4.694 4.350 -0.001 0.000 0.257 294 E C 1.182 177.780 176.600 -0.004 0.000 1.150 294 E CA 0.834 57.242 56.400 0.012 0.000 0.942 294 E CB 0.554 30.316 29.700 0.104 0.000 0.979 294 E HN 0.381 nan 8.360 nan 0.000 0.447 295 G N 2.817 111.564 108.800 -0.088 0.000 2.435 295 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.245 295 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.245 295 G C 1.334 176.306 174.900 0.120 0.000 1.073 295 G CA 0.799 45.935 45.100 0.061 0.000 0.638 295 G HN 0.577 nan 8.290 nan 0.000 0.521 296 R N -0.092 120.451 120.500 0.071 0.000 2.195 296 R HA 0.188 4.527 4.340 -0.001 0.000 0.197 296 R C 1.818 178.190 176.300 0.120 0.000 0.990 296 R CA 0.916 57.064 56.100 0.080 0.000 1.048 296 R CB 0.015 30.302 30.300 -0.021 0.000 0.997 296 R HN 0.335 nan 8.270 nan 0.000 0.502 297 D N 0.243 120.678 120.400 0.058 0.000 2.183 297 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 297 D C 1.543 177.865 176.300 0.036 0.000 0.962 297 D CA 1.123 55.148 54.000 0.041 0.000 0.849 297 D CB 0.204 41.010 40.800 0.010 0.000 0.978 297 D HN 0.289 nan 8.370 nan 0.000 0.488 298 A N 0.427 123.258 122.820 0.019 0.000 2.015 298 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 298 A C 1.940 179.559 177.584 0.057 0.000 1.163 298 A CA 0.707 52.739 52.037 -0.009 0.000 0.646 298 A CB -0.729 18.215 19.000 -0.092 0.000 0.806 298 A HN 0.219 nan 8.150 nan 0.000 0.448 299 F N 0.264 120.201 119.950 -0.023 0.000 2.113 299 F HA -0.070 4.456 4.527 -0.001 0.000 0.297 299 F C 1.713 177.513 175.800 -0.000 0.000 1.103 299 F CA 1.392 59.392 58.000 -0.000 0.000 1.248 299 F CB -0.361 38.651 39.000 0.022 0.000 0.999 299 F HN 0.133 nan 8.300 nan 0.000 0.475 300 L N 0.452 121.626 121.223 -0.081 0.000 2.046 300 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 300 L C 2.112 178.880 176.870 -0.171 0.000 1.077 300 L CA 1.736 56.475 54.840 -0.170 0.000 0.747 300 L CB -1.266 40.785 42.059 -0.014 0.000 0.896 300 L HN 0.203 nan 8.230 nan 0.000 0.432 301 Q N 0.065 119.804 119.800 -0.102 0.000 2.387 301 Q HA -0.036 4.304 4.340 -0.001 0.000 0.211 301 Q C 0.076 176.015 176.000 -0.102 0.000 0.952 301 Q CA -0.157 55.595 55.803 -0.085 0.000 0.957 301 Q CB 0.101 28.808 28.738 -0.052 0.000 1.002 301 Q HN 0.130 nan 8.270 nan 0.000 0.502 302 K N 0.286 120.589 120.400 -0.160 0.000 2.914 302 K HA -0.225 4.095 4.320 -0.001 0.000 0.253 302 K C -0.483 176.070 176.600 -0.079 0.000 0.986 302 K CA 1.286 57.486 56.287 -0.146 0.000 0.730 302 K CB -1.479 30.944 32.500 -0.128 0.000 1.228 302 K HN 0.430 nan 8.250 nan 0.000 0.483 303 R N -1.441 119.021 120.500 -0.063 0.000 2.803 303 R HA 0.601 4.941 4.340 -0.001 0.000 0.276 303 R C -2.897 173.376 176.300 -0.046 0.000 0.978 303 R CA -2.365 53.706 56.100 -0.048 0.000 0.939 303 R CB 0.226 30.495 30.300 -0.052 0.000 1.179 303 R HN -0.320 nan 8.270 nan 0.000 0.472 304 P HA 0.053 nan 4.420 nan 0.000 0.263 304 P C -2.272 174.930 177.300 -0.163 0.000 1.175 304 P CA -0.421 62.635 63.100 -0.073 0.000 0.761 304 P CB -0.045 31.620 31.700 -0.058 0.000 0.794 305 P HA 0.069 nan 4.420 nan 0.000 0.270 305 P C -0.645 176.244 177.300 -0.685 0.000 1.223 305 P CA 0.551 63.287 63.100 -0.607 0.000 0.785 305 P CB 0.358 31.535 31.700 -0.872 0.000 0.923 306 D N 0.867 120.851 120.400 -0.692 0.000 2.420 306 D HA 0.211 4.851 4.640 -0.001 0.000 0.255 306 D C -0.288 175.884 176.300 -0.213 0.000 1.185 306 D CA -0.399 53.372 54.000 -0.382 0.000 0.904 306 D CB -0.005 40.690 40.800 -0.174 0.000 1.102 306 D HN 0.273 nan 8.370 nan 0.000 0.534 307 W N 2.321 123.735 121.300 0.190 0.000 3.180 307 W HA 0.061 4.721 4.660 -0.001 0.000 0.254 307 W C 2.071 178.717 176.519 0.211 0.000 1.318 307 W CA -0.493 57.047 57.345 0.325 0.000 1.608 307 W CB 0.115 29.695 29.460 0.200 0.000 1.124 307 W HN 0.268 nan 8.180 nan 0.000 0.694 308 S N 1.642 117.457 115.700 0.192 0.000 2.378 308 S HA -0.234 4.236 4.470 -0.001 0.000 0.229 308 S C -0.488 174.057 174.600 -0.091 0.000 1.052 308 S CA 1.602 59.829 58.200 0.044 0.000 1.084 308 S CB -1.714 61.474 63.200 -0.020 0.000 0.950 308 S HN 0.191 nan 8.310 nan 0.000 0.440 309 P HA 0.030 nan 4.420 nan 0.000 0.228 309 P C -0.293 176.564 177.300 -0.738 0.000 1.151 309 P CA 0.699 63.418 63.100 -0.635 0.000 0.770 309 P CB -0.103 31.041 31.700 -0.928 0.000 0.786 310 F N 0.126 120.138 119.950 0.104 0.000 2.402 310 F HA 0.406 4.933 4.527 -0.001 0.000 0.355 310 F C -2.094 173.692 175.800 -0.024 0.000 1.123 310 F CA -3.027 55.021 58.000 0.081 0.000 1.021 310 F CB 0.436 39.533 39.000 0.162 0.000 1.160 310 F HN -0.280 nan 8.300 nan 0.000 0.451 311 P HA 0.228 nan 4.420 nan 0.000 0.275 311 P C -0.666 176.440 177.300 -0.324 0.000 1.228 311 P CA -0.747 62.189 63.100 -0.273 0.000 0.786 311 P CB 0.653 32.049 31.700 -0.507 0.000 0.927 312 R N 2.977 123.392 120.500 -0.142 0.000 2.325 312 R HA 0.192 4.532 4.340 -0.001 0.000 0.323 312 R C -0.330 175.983 176.300 0.023 0.000 1.177 312 R CA -0.231 55.855 56.100 -0.024 0.000 1.018 312 R CB -0.766 29.547 30.300 0.022 0.000 1.070 312 R HN 0.511 nan 8.270 nan 0.000 0.495 313 Y N 3.093 123.468 120.300 0.124 0.000 2.497 313 Y HA 0.033 4.583 4.550 -0.001 0.000 0.334 313 Y C 0.813 176.804 175.900 0.151 0.000 1.199 313 Y CA 0.026 58.182 58.100 0.094 0.000 1.425 313 Y CB 0.242 38.697 38.460 -0.009 0.000 1.291 313 Y HN 0.446 nan 8.280 nan 0.000 0.562 314 F N 0.000 120.047 119.950 0.162 0.000 2.286 314 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 314 F CA 0.000 58.055 58.000 0.091 0.000 1.383 314 F CB 0.000 39.030 39.000 0.050 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574