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 2c2g_1_B DATA FIRST_RESID 21 DATA SEQUENCE EDNIRXXXXX XRSNAVNPFS AKYVPFNAAP GSTESYSLDE IVYRSRSGGL DATA SEQUENCE LDVEHDMEAL KRFDGAYWRD LFDSRVGKST WPYGSGVWSK KEWVLPEIDD DATA SEQUENCE DDIVSAFEGN SNLFWAERFG KQFLGMNDLW VKHCGISHTG SFXDLGMTVL DATA SEQUENCE VSQVNRLRKM KRPVVGVGCA STGDTSAALS AYCASAGIPS IVFLPANKIS DATA SEQUENCE MAQLVQPIAN GAFVLSIDTD FDGCMKLIRE ITAELPIYLA NSLNSLRLEG DATA SEQUENCE QKTAAIEILQ QFDWQVPDWV IVPGGNLGNI YAFYKGFKMC QELGLVDRIP DATA SEQUENCE RMVCAQAANA NPLYLHYKSG WKDFKPXXXX XXXXXXXXXX XXVSIDRAVY DATA SEQUENCE ALKKCNGIVE EATEEELMDA MAQADSTGMF ICPHTGVALT ALFKLRNQGV DATA SEQUENCE IAPTDRTVVV STAHGLKFTQ SKIDYHSNAI PDMACRFSNP PVDVKADFGA DATA SEQUENCE VMDVLKSYL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.564 176.600 -0.060 0.000 1.382 21 E CA 0.000 56.224 56.400 -0.292 0.000 0.976 21 E CB 0.000 29.357 29.700 -0.572 0.000 0.812 22 D N 1.436 121.803 120.400 -0.056 0.000 2.350 22 D HA -0.033 4.682 4.640 0.126 0.000 0.216 22 D C 1.204 177.521 176.300 0.029 0.000 0.968 22 D CA 0.679 54.671 54.000 -0.014 0.000 0.894 22 D CB -0.076 40.710 40.800 -0.024 0.000 0.909 22 D HN 0.113 nan 8.370 nan 0.000 0.520 23 N N 0.711 119.448 118.700 0.061 0.000 2.046 23 N HA -0.049 4.767 4.740 0.126 0.000 0.190 23 N C 0.726 176.292 175.510 0.092 0.000 1.085 23 N CA 0.334 53.434 53.050 0.082 0.000 0.876 23 N CB -0.521 38.032 38.487 0.110 0.000 1.052 23 N HN 0.136 nan 8.380 nan 0.000 0.432 24 I N 1.887 122.532 120.570 0.126 0.000 2.705 24 I HA -0.054 4.192 4.170 0.126 0.000 0.291 24 I C 0.879 177.053 176.117 0.095 0.000 1.146 24 I CA 0.548 61.921 61.300 0.122 0.000 1.383 24 I CB -0.484 37.616 38.000 0.168 0.000 1.454 24 I HN 0.288 nan 8.210 nan 0.000 0.581 33 S N 1.619 117.342 115.700 0.039 0.000 2.515 33 S HA -0.093 4.453 4.470 0.126 0.000 0.231 33 S C 0.957 175.580 174.600 0.039 0.000 0.987 33 S CA 0.852 59.074 58.200 0.036 0.000 0.936 33 S CB -0.836 62.380 63.200 0.027 0.000 0.766 33 S HN 0.586 nan 8.310 nan 0.000 0.528 34 N N 3.502 122.227 118.700 0.042 0.000 2.297 34 N HA -0.260 4.555 4.740 0.126 0.000 0.198 34 N C 0.503 176.039 175.510 0.044 0.000 0.934 34 N CA 1.583 54.658 53.050 0.043 0.000 0.936 34 N CB -1.238 37.279 38.487 0.051 0.000 1.065 34 N HN 0.420 nan 8.380 nan 0.000 0.645 35 A N 0.061 122.914 122.820 0.054 0.000 2.520 35 A HA 0.444 4.840 4.320 0.126 0.000 0.245 35 A C -0.272 177.335 177.584 0.039 0.000 1.072 35 A CA -0.120 51.951 52.037 0.056 0.000 0.761 35 A CB 0.401 19.449 19.000 0.081 0.000 1.004 35 A HN 0.270 nan 8.150 nan 0.000 0.499 36 V N 4.627 124.557 119.914 0.028 0.000 2.516 36 V HA 0.100 4.295 4.120 0.126 0.000 0.271 36 V C -0.068 176.029 176.094 0.004 0.000 0.992 36 V CA -0.920 61.388 62.300 0.013 0.000 0.857 36 V CB 1.017 32.842 31.823 0.003 0.000 1.047 36 V HN 0.938 nan 8.190 nan 0.000 0.455 37 N N 6.966 125.680 118.700 0.024 0.000 2.423 37 N HA 0.130 4.945 4.740 0.126 0.000 0.275 37 N C -0.499 174.984 175.510 -0.045 0.000 1.283 37 N CA -1.268 51.801 53.050 0.032 0.000 0.932 37 N CB 1.285 39.828 38.487 0.094 0.000 1.185 37 N HN 0.368 nan 8.380 nan 0.000 0.483 38 P HA -0.034 nan 4.420 nan 0.000 0.225 38 P C -0.121 176.984 177.300 -0.326 0.000 1.156 38 P CA 0.721 63.616 63.100 -0.343 0.000 0.787 38 P CB 0.139 31.485 31.700 -0.591 0.000 0.802 39 F N 1.116 121.162 119.950 0.160 0.000 2.370 39 F HA 0.403 5.007 4.527 0.128 0.000 0.319 39 F C 1.309 177.185 175.800 0.128 0.000 1.129 39 F CA -0.162 57.938 58.000 0.166 0.000 1.109 39 F CB 0.879 40.010 39.000 0.218 0.000 1.262 39 F HN -0.089 nan 8.300 nan 0.000 0.534 40 S N 0.188 116.096 115.700 0.346 0.000 2.611 40 S HA 0.856 5.402 4.470 0.126 0.000 0.270 40 S C -1.417 173.272 174.600 0.148 0.000 1.131 40 S CA -0.691 57.626 58.200 0.196 0.000 0.826 40 S CB 1.311 64.579 63.200 0.114 0.000 1.095 40 S HN 1.334 nan 8.310 nan 0.000 0.461 41 A N 0.582 123.420 122.820 0.029 0.000 2.612 41 A HA 0.973 5.369 4.320 0.126 0.000 0.293 41 A C -1.514 175.961 177.584 -0.181 0.000 1.075 41 A CA -0.825 51.128 52.037 -0.139 0.000 0.680 41 A CB 1.628 20.425 19.000 -0.337 0.000 1.279 41 A HN 1.679 nan 8.150 nan 0.000 0.411 42 K N -0.758 119.500 120.400 -0.236 0.000 2.571 42 K HA 0.669 5.064 4.320 0.126 0.000 0.289 42 K C -1.723 174.758 176.600 -0.200 0.000 1.028 42 K CA -0.742 55.408 56.287 -0.228 0.000 0.895 42 K CB 0.049 32.496 32.500 -0.089 0.000 1.534 42 K HN 0.514 nan 8.250 nan 0.000 0.421 43 Y N 0.181 120.514 120.300 0.054 0.000 2.313 43 Y HA 0.545 5.170 4.550 0.125 0.000 0.332 43 Y C 0.389 176.369 175.900 0.133 0.000 1.071 43 Y CA -0.726 57.432 58.100 0.097 0.000 1.169 43 Y CB 1.715 40.262 38.460 0.145 0.000 1.192 43 Y HN 0.486 nan 8.280 nan 0.000 0.487 44 V N 0.617 120.687 119.914 0.259 0.000 3.001 44 V HA 0.724 4.920 4.120 0.126 0.000 0.314 44 V C -3.013 173.193 176.094 0.188 0.000 1.099 44 V CA -3.519 58.884 62.300 0.172 0.000 0.989 44 V CB 2.025 33.894 31.823 0.076 0.000 1.040 44 V HN 0.422 nan 8.190 nan 0.000 0.434 45 P HA 0.209 nan 4.420 nan 0.000 0.271 45 P C -0.634 176.729 177.300 0.104 0.000 1.216 45 P CA -0.053 63.129 63.100 0.136 0.000 0.776 45 P CB 0.126 31.885 31.700 0.097 0.000 0.881 46 F N 3.621 123.553 119.950 -0.030 0.000 2.602 46 F HA 0.010 4.613 4.527 0.127 0.000 0.385 46 F C 1.207 176.918 175.800 -0.148 0.000 1.063 46 F CA 0.186 58.119 58.000 -0.112 0.000 1.233 46 F CB -0.676 38.218 39.000 -0.177 0.000 1.067 46 F HN 0.542 nan 8.300 nan 0.000 0.564 47 N N 4.262 122.407 118.700 -0.924 0.000 2.671 47 N HA -0.224 4.591 4.740 0.126 0.000 0.261 47 N C -0.618 174.689 175.510 -0.340 0.000 1.053 47 N CA 0.020 52.590 53.050 -0.800 0.000 0.732 47 N CB -0.602 37.176 38.487 -1.180 0.000 0.887 47 N HN 0.935 nan 8.380 nan 0.000 0.546 48 A N 1.233 123.942 122.820 -0.184 0.000 2.498 48 A HA 0.507 4.903 4.320 0.126 0.000 0.239 48 A C 1.066 178.614 177.584 -0.060 0.000 1.068 48 A CA 0.440 52.428 52.037 -0.081 0.000 0.766 48 A CB 0.444 19.421 19.000 -0.038 0.000 1.003 48 A HN 0.763 nan 8.150 nan 0.000 0.497 49 A N 3.846 126.645 122.820 -0.036 0.000 2.507 49 A HA 0.468 4.864 4.320 0.126 0.000 0.235 49 A C -1.786 175.788 177.584 -0.016 0.000 1.070 49 A CA -0.795 51.229 52.037 -0.022 0.000 0.768 49 A CB -0.657 18.336 19.000 -0.012 0.000 1.011 49 A HN 0.740 nan 8.150 nan 0.000 0.502 50 P HA 0.219 nan 4.420 nan 0.000 0.257 50 P C 0.388 177.684 177.300 -0.006 0.000 1.189 50 P CA 1.712 64.810 63.100 -0.005 0.000 0.780 50 P CB -0.314 31.386 31.700 0.000 0.000 0.772 51 G N 1.828 110.623 108.800 -0.007 0.000 3.129 51 G HA2 -0.006 4.030 3.960 0.126 0.000 0.385 51 G HA3 -0.006 4.030 3.960 0.126 0.000 0.385 51 G C -0.381 174.512 174.900 -0.012 0.000 1.046 51 G CA -0.200 44.894 45.100 -0.009 0.000 0.933 51 G HN 0.742 nan 8.290 nan 0.000 0.424 52 S N 1.279 116.969 115.700 -0.017 0.000 2.677 52 S HA 0.686 5.232 4.470 0.126 0.000 0.283 52 S C 1.169 175.748 174.600 -0.035 0.000 1.159 52 S CA 0.441 58.628 58.200 -0.022 0.000 1.001 52 S CB 1.526 64.715 63.200 -0.018 0.000 1.032 52 S HN 0.826 nan 8.310 nan 0.000 0.487 53 T N 2.660 117.188 114.554 -0.043 0.000 3.072 53 T HA 0.045 4.471 4.350 0.126 0.000 0.266 53 T C 0.643 175.277 174.700 -0.109 0.000 1.127 53 T CA 0.545 62.608 62.100 -0.063 0.000 1.107 53 T CB -0.221 68.614 68.868 -0.055 0.000 0.910 53 T HN 0.703 nan 8.240 nan 0.000 0.513 54 E N 2.834 122.969 120.200 -0.110 0.000 2.292 54 E HA 0.167 4.593 4.350 0.126 0.000 0.265 54 E C -0.715 175.750 176.600 -0.225 0.000 1.093 54 E CA -0.240 56.045 56.400 -0.192 0.000 0.922 54 E CB 0.109 29.762 29.700 -0.078 0.000 1.001 54 E HN 0.328 nan 8.360 nan 0.000 0.444 55 S N 3.684 119.114 115.700 -0.449 0.000 2.563 55 S HA 0.332 4.878 4.470 0.126 0.000 0.279 55 S C -1.295 173.023 174.600 -0.470 0.000 1.155 55 S CA -0.951 57.066 58.200 -0.305 0.000 0.928 55 S CB 0.260 63.388 63.200 -0.121 0.000 1.107 55 S HN 0.368 nan 8.310 nan 0.000 0.462 56 Y N 0.865 121.235 120.300 0.116 0.000 2.528 56 Y HA 0.741 5.367 4.550 0.126 0.000 0.335 56 Y C 0.980 176.967 175.900 0.146 0.000 1.093 56 Y CA -0.861 57.321 58.100 0.137 0.000 1.134 56 Y CB 1.698 40.259 38.460 0.168 0.000 1.253 56 Y HN 0.787 nan 8.280 nan 0.000 0.478 57 S N 1.250 117.098 115.700 0.246 0.000 2.565 57 S HA 0.092 4.637 4.470 0.126 0.000 0.276 57 S C 0.897 175.581 174.600 0.141 0.000 1.326 57 S CA -0.585 57.686 58.200 0.119 0.000 1.045 57 S CB 0.423 63.668 63.200 0.076 0.000 0.918 57 S HN 0.718 nan 8.310 nan 0.000 0.505 58 L N 3.883 125.045 121.223 -0.103 0.000 2.353 58 L HA -0.021 4.394 4.340 0.126 0.000 0.220 58 L C 1.428 178.312 176.870 0.023 0.000 1.133 58 L CA 1.806 56.473 54.840 -0.289 0.000 0.798 58 L CB -0.342 41.528 42.059 -0.316 0.000 0.922 58 L HN 0.674 nan 8.230 nan 0.000 0.445 59 D N -0.572 119.857 120.400 0.049 0.000 2.277 59 D HA -0.047 4.668 4.640 0.126 0.000 0.208 59 D C 0.698 177.053 176.300 0.092 0.000 0.962 59 D CA 0.413 54.447 54.000 0.057 0.000 0.865 59 D CB 0.088 40.910 40.800 0.038 0.000 0.939 59 D HN 0.530 nan 8.370 nan 0.000 0.510 60 E N 0.231 120.515 120.200 0.140 0.000 2.369 60 E HA 0.315 4.740 4.350 0.126 0.000 0.255 60 E C 0.144 176.795 176.600 0.085 0.000 1.172 60 E CA -0.293 56.173 56.400 0.110 0.000 0.932 60 E CB 1.482 31.253 29.700 0.118 0.000 1.040 60 E HN 0.016 nan 8.360 nan 0.000 0.454 61 I N 2.348 122.902 120.570 -0.027 0.000 2.337 61 I HA 0.191 4.436 4.170 0.126 0.000 0.285 61 I C -0.487 175.332 176.117 -0.495 0.000 1.041 61 I CA -0.445 60.755 61.300 -0.166 0.000 1.199 61 I CB 0.689 38.676 38.000 -0.022 0.000 1.370 61 I HN 0.120 nan 8.210 nan 0.000 0.470 62 V N 5.902 125.397 119.914 -0.698 0.000 3.204 62 V HA 0.454 4.650 4.120 0.126 0.000 0.316 62 V C -0.325 175.149 176.094 -1.033 0.000 1.160 62 V CA -0.220 61.617 62.300 -0.773 0.000 1.044 62 V CB 2.069 33.459 31.823 -0.721 0.000 1.136 62 V HN 0.637 nan 8.190 nan 0.000 0.455 63 Y N -1.387 118.700 120.300 -0.355 0.000 2.551 63 Y HA 0.368 4.993 4.550 0.125 0.000 0.297 63 Y C 0.785 176.544 175.900 -0.235 0.000 0.968 63 Y CA -0.548 57.385 58.100 -0.278 0.000 1.039 63 Y CB 0.701 39.033 38.460 -0.214 0.000 1.418 63 Y HN 0.322 nan 8.280 nan 0.000 0.589 64 R N 0.513 120.955 120.500 -0.098 0.000 2.867 64 R HA 0.601 5.016 4.340 0.126 0.000 0.268 64 R C 0.078 176.286 176.300 -0.154 0.000 1.014 64 R CA -0.044 56.004 56.100 -0.087 0.000 0.946 64 R CB 1.595 31.867 30.300 -0.046 0.000 1.208 64 R HN 0.184 nan 8.270 nan 0.000 0.477 65 S N -0.107 115.560 115.700 -0.054 0.000 2.414 65 S HA 0.298 4.843 4.470 0.126 0.000 0.267 65 S C 1.131 175.760 174.600 0.049 0.000 1.165 65 S CA -0.531 57.684 58.200 0.026 0.000 1.028 65 S CB 0.942 64.206 63.200 0.107 0.000 1.154 65 S HN 0.657 nan 8.310 nan 0.000 0.472 66 R N -0.145 120.428 120.500 0.123 0.000 2.161 66 R HA 0.143 4.559 4.340 0.126 0.000 0.213 66 R C 1.852 178.182 176.300 0.049 0.000 1.055 66 R CA 0.881 57.038 56.100 0.094 0.000 0.996 66 R CB -0.455 29.916 30.300 0.118 0.000 0.901 66 R HN 0.630 nan 8.270 nan 0.000 0.456 67 S N -0.706 115.020 115.700 0.043 0.000 2.515 67 S HA 0.085 4.631 4.470 0.126 0.000 0.231 67 S C 1.144 175.752 174.600 0.014 0.000 0.987 67 S CA 0.881 59.096 58.200 0.026 0.000 0.936 67 S CB 0.651 63.866 63.200 0.025 0.000 0.766 67 S HN 0.703 nan 8.310 nan 0.000 0.528 68 G N 0.714 109.520 108.800 0.010 0.000 2.179 68 G HA2 -0.141 3.895 3.960 0.126 0.000 0.220 68 G HA3 -0.141 3.895 3.960 0.126 0.000 0.220 68 G C 0.346 175.244 174.900 -0.003 0.000 0.990 68 G CA -0.280 44.818 45.100 -0.004 0.000 0.646 68 G HN 0.796 nan 8.290 nan 0.000 0.517 69 G N -0.419 108.389 108.800 0.013 0.000 2.653 69 G HA2 0.581 4.616 3.960 0.126 0.000 0.265 69 G HA3 0.581 4.616 3.960 0.126 0.000 0.265 69 G C 0.640 175.553 174.900 0.021 0.000 1.237 69 G CA -0.404 44.711 45.100 0.025 0.000 0.946 69 G HN 0.662 nan 8.290 nan 0.000 0.522 70 L N -0.984 120.260 121.223 0.034 0.000 2.476 70 L HA 0.388 4.804 4.340 0.126 0.000 0.255 70 L C 0.333 177.243 176.870 0.066 0.000 1.218 70 L CA -0.294 54.553 54.840 0.013 0.000 0.819 70 L CB 0.401 42.423 42.059 -0.062 0.000 1.119 70 L HN 0.232 nan 8.230 nan 0.000 0.485 71 L N 0.088 121.336 121.223 0.042 0.000 2.303 71 L HA 0.600 5.016 4.340 0.126 0.000 0.266 71 L C -0.846 176.127 176.870 0.171 0.000 1.011 71 L CA -0.619 54.283 54.840 0.103 0.000 0.818 71 L CB 2.008 44.063 42.059 -0.007 0.000 1.326 71 L HN 0.534 nan 8.230 nan 0.000 0.435 72 D N -0.211 120.339 120.400 0.251 0.000 2.661 72 D HA 0.323 5.038 4.640 0.126 0.000 0.228 72 D C -1.512 174.926 176.300 0.230 0.000 1.210 72 D CA -0.287 53.870 54.000 0.263 0.000 0.826 72 D CB 3.024 44.011 40.800 0.311 0.000 1.542 72 D HN 0.079 nan 8.370 nan 0.000 0.447 73 V N 2.811 122.817 119.914 0.154 0.000 2.353 73 V HA 0.227 4.423 4.120 0.126 0.000 0.264 73 V C 0.395 176.417 176.094 -0.119 0.000 1.049 73 V CA -0.386 61.888 62.300 -0.043 0.000 0.896 73 V CB 0.923 32.670 31.823 -0.127 0.000 1.025 73 V HN 0.428 nan 8.190 nan 0.000 0.475 74 E N 5.350 125.462 120.200 -0.147 0.000 2.174 74 E HA 0.295 4.720 4.350 0.126 0.000 0.282 74 E C -0.665 175.789 176.600 -0.243 0.000 0.992 74 E CA -0.663 55.673 56.400 -0.107 0.000 0.803 74 E CB 0.685 30.370 29.700 -0.024 0.000 1.090 74 E HN 0.715 nan 8.360 nan 0.000 0.396 75 H N 2.659 121.701 119.070 -0.047 0.000 2.488 75 H HA 0.057 4.688 4.556 0.126 0.000 0.347 75 H C -0.609 174.698 175.328 -0.035 0.000 1.174 75 H CA -0.484 55.531 56.048 -0.054 0.000 1.307 75 H CB 1.408 31.095 29.762 -0.124 0.000 1.517 75 H HN 0.574 nan 8.280 nan 0.000 0.554 76 D N 2.851 123.327 120.400 0.127 0.000 2.416 76 D HA -0.026 4.690 4.640 0.126 0.000 0.240 76 D C 1.057 177.417 176.300 0.100 0.000 1.250 76 D CA -0.197 53.862 54.000 0.098 0.000 0.967 76 D CB 0.277 41.150 40.800 0.121 0.000 1.059 76 D HN 0.311 nan 8.370 nan 0.000 0.512 77 M N 1.900 121.524 119.600 0.040 0.000 2.446 77 M HA -0.113 4.442 4.480 0.126 0.000 0.263 77 M C 1.504 177.833 176.300 0.048 0.000 1.066 77 M CA 0.830 56.132 55.300 0.003 0.000 1.087 77 M CB -0.493 32.088 32.600 -0.031 0.000 1.406 77 M HN 0.389 nan 8.290 nan 0.000 0.459 78 E N 1.014 121.251 120.200 0.063 0.000 2.006 78 E HA -0.071 4.355 4.350 0.126 0.000 0.192 78 E C 2.018 178.676 176.600 0.096 0.000 0.993 78 E CA 2.033 58.468 56.400 0.058 0.000 0.808 78 E CB -0.267 29.457 29.700 0.039 0.000 0.764 78 E HN 0.344 nan 8.360 nan 0.000 0.449 79 A N 0.711 123.616 122.820 0.142 0.000 1.883 79 A HA -0.162 4.234 4.320 0.126 0.000 0.217 79 A C 2.414 180.250 177.584 0.420 0.000 1.186 79 A CA 1.720 53.867 52.037 0.183 0.000 0.624 79 A CB -1.015 18.076 19.000 0.151 0.000 0.822 79 A HN 0.361 nan 8.150 nan 0.000 0.444 80 L N -0.818 120.739 121.223 0.557 0.000 2.187 80 L HA -0.217 4.198 4.340 0.126 0.000 0.213 80 L C 2.264 179.478 176.870 0.574 0.000 1.100 80 L CA 1.628 56.880 54.840 0.688 0.000 0.765 80 L CB -0.399 41.756 42.059 0.161 0.000 0.904 80 L HN 0.387 nan 8.230 nan 0.000 0.437 81 K N -0.446 120.129 120.400 0.291 0.000 2.418 81 K HA -0.044 4.352 4.320 0.126 0.000 0.195 81 K C 1.866 178.517 176.600 0.085 0.000 1.035 81 K CA 0.193 56.595 56.287 0.192 0.000 1.003 81 K CB 0.091 32.642 32.500 0.085 0.000 0.793 81 K HN 0.074 nan 8.250 nan 0.000 0.494 82 R N 0.115 120.605 120.500 -0.016 0.000 2.285 82 R HA 0.026 4.442 4.340 0.126 0.000 0.213 82 R C -0.159 175.759 176.300 -0.637 0.000 1.068 82 R CA 0.769 56.655 56.100 -0.355 0.000 1.004 82 R CB -0.223 29.767 30.300 -0.517 0.000 0.873 82 R HN 0.015 nan 8.270 nan 0.000 0.467 83 F N 0.621 120.512 119.950 -0.098 0.000 2.482 83 F HA 0.230 4.834 4.527 0.128 0.000 0.331 83 F C 0.561 176.293 175.800 -0.112 0.000 1.115 83 F CA -1.828 55.949 58.000 -0.372 0.000 0.955 83 F CB 1.234 39.642 39.000 -0.986 0.000 1.136 83 F HN -0.038 nan 8.300 nan 0.000 0.452 84 D N 1.196 121.623 120.400 0.046 0.000 2.440 84 D HA 0.226 4.941 4.640 0.126 0.000 0.269 84 D C 1.405 177.835 176.300 0.218 0.000 1.249 84 D CA -0.373 53.704 54.000 0.129 0.000 1.055 84 D CB 0.029 40.866 40.800 0.061 0.000 1.104 84 D HN 0.562 nan 8.370 nan 0.000 0.561 85 G N -0.696 108.213 108.800 0.181 0.000 2.421 85 G HA2 -0.170 3.866 3.960 0.126 0.000 0.216 85 G HA3 -0.170 3.866 3.960 0.126 0.000 0.216 85 G C 1.550 176.451 174.900 0.001 0.000 1.171 85 G CA 1.889 47.071 45.100 0.136 0.000 0.775 85 G HN 0.666 nan 8.290 nan 0.000 0.543 86 A N 0.164 122.969 122.820 -0.024 0.000 1.892 86 A HA -0.162 4.233 4.320 0.126 0.000 0.218 86 A C 2.244 179.755 177.584 -0.121 0.000 1.188 86 A CA 1.936 53.925 52.037 -0.079 0.000 0.631 86 A CB -0.902 18.075 19.000 -0.038 0.000 0.822 86 A HN 0.544 nan 8.150 nan 0.000 0.447 87 Y N -1.191 118.975 120.300 -0.222 0.000 2.207 87 Y HA -0.279 4.347 4.550 0.127 0.000 0.287 87 Y C 2.088 177.654 175.900 -0.556 0.000 1.156 87 Y CA 2.082 59.955 58.100 -0.377 0.000 1.182 87 Y CB -0.320 37.880 38.460 -0.433 0.000 0.979 87 Y HN 0.490 nan 8.280 nan 0.000 0.521 88 W N 0.114 121.334 121.300 -0.134 0.000 2.443 88 W HA -0.019 4.716 4.660 0.125 0.000 0.296 88 W C 2.490 178.489 176.519 -0.868 0.000 1.202 88 W CA 0.938 57.944 57.345 -0.564 0.000 1.312 88 W CB -0.297 28.971 29.460 -0.321 0.000 1.120 88 W HN -0.204 nan 8.180 nan 0.000 0.536 89 R N 0.376 120.575 120.500 -0.503 0.000 2.096 89 R HA -0.137 4.279 4.340 0.126 0.000 0.235 89 R C 1.506 177.641 176.300 -0.275 0.000 1.127 89 R CA 1.715 57.404 56.100 -0.685 0.000 0.968 89 R CB -0.558 29.152 30.300 -0.983 0.000 0.861 89 R HN 0.143 nan 8.270 nan 0.000 0.440 90 D N 0.828 121.042 120.400 -0.311 0.000 2.084 90 D HA -0.148 4.568 4.640 0.126 0.000 0.196 90 D C 1.800 177.915 176.300 -0.308 0.000 0.985 90 D CA 0.756 54.606 54.000 -0.250 0.000 0.826 90 D CB -0.353 40.287 40.800 -0.266 0.000 0.978 90 D HN 0.005 nan 8.370 nan 0.000 0.456 91 L N 0.123 121.016 121.223 -0.550 0.000 2.012 91 L HA -0.174 4.242 4.340 0.126 0.000 0.210 91 L C 1.957 178.670 176.870 -0.262 0.000 1.073 91 L CA 1.589 56.102 54.840 -0.545 0.000 0.748 91 L CB -0.571 40.985 42.059 -0.839 0.000 0.891 91 L HN -0.091 nan 8.230 nan 0.000 0.431 92 F N -0.098 119.780 119.950 -0.120 0.000 2.146 92 F HA -0.155 4.451 4.527 0.131 0.000 0.298 92 F C 2.393 178.182 175.800 -0.019 0.000 1.096 92 F CA 1.008 58.970 58.000 -0.063 0.000 1.275 92 F CB -1.486 37.522 39.000 0.013 0.000 1.008 92 F HN 0.154 nan 8.300 nan 0.000 0.480 93 D N 0.173 120.707 120.400 0.224 0.000 2.158 93 D HA -0.167 4.549 4.640 0.126 0.000 0.197 93 D C 2.346 178.663 176.300 0.029 0.000 0.995 93 D CA 1.835 55.920 54.000 0.142 0.000 0.846 93 D CB -0.711 40.199 40.800 0.182 0.000 0.941 93 D HN 0.343 nan 8.370 nan 0.000 0.456 94 S N 0.118 115.798 115.700 -0.034 0.000 2.469 94 S HA -0.089 4.457 4.470 0.126 0.000 0.238 94 S C 1.742 176.297 174.600 -0.075 0.000 0.998 94 S CA 0.489 58.645 58.200 -0.074 0.000 0.957 94 S CB -0.164 62.957 63.200 -0.132 0.000 0.764 94 S HN 0.230 nan 8.310 nan 0.000 0.514 95 R N 0.464 120.926 120.500 -0.062 0.000 2.254 95 R HA 0.272 4.687 4.340 0.126 0.000 0.195 95 R C -0.153 176.138 176.300 -0.016 0.000 0.957 95 R CA 0.025 56.089 56.100 -0.060 0.000 1.024 95 R CB -0.012 30.233 30.300 -0.091 0.000 0.952 95 R HN 0.263 nan 8.270 nan 0.000 0.484 96 V N 1.293 121.200 119.914 -0.012 0.000 2.529 96 V HA 0.108 4.304 4.120 0.126 0.000 0.292 96 V C 1.361 177.438 176.094 -0.028 0.000 1.028 96 V CA 1.389 63.677 62.300 -0.022 0.000 1.074 96 V CB 0.744 32.553 31.823 -0.023 0.000 0.958 96 V HN 0.746 nan 8.190 nan 0.000 0.481 97 G N 3.938 112.716 108.800 -0.037 0.000 2.199 97 G HA2 -0.207 3.829 3.960 0.126 0.000 0.254 97 G HA3 -0.207 3.829 3.960 0.126 0.000 0.254 97 G C 0.339 175.207 174.900 -0.053 0.000 0.982 97 G CA -0.133 44.942 45.100 -0.042 0.000 0.632 97 G HN 0.536 nan 8.290 nan 0.000 0.529 98 K N 0.782 121.155 120.400 -0.046 0.000 2.355 98 K HA 0.500 4.896 4.320 0.126 0.000 0.270 98 K C 0.780 177.313 176.600 -0.112 0.000 1.003 98 K CA 0.323 56.586 56.287 -0.040 0.000 0.957 98 K CB 1.168 33.677 32.500 0.014 0.000 0.939 98 K HN 0.117 nan 8.250 nan 0.000 0.482 99 S N 0.728 116.366 115.700 -0.102 0.000 2.664 99 S HA 0.073 4.619 4.470 0.126 0.000 0.245 99 S C -0.080 174.482 174.600 -0.064 0.000 1.019 99 S CA -0.325 57.754 58.200 -0.203 0.000 0.996 99 S CB 0.501 63.622 63.200 -0.131 0.000 0.878 99 S HN 0.485 nan 8.310 nan 0.000 0.493 100 T N 1.855 116.434 114.554 0.043 0.000 2.913 100 T HA 0.046 4.472 4.350 0.126 0.000 0.297 100 T C 0.926 175.767 174.700 0.235 0.000 1.029 100 T CA -0.470 61.734 62.100 0.172 0.000 1.104 100 T CB 0.607 69.611 68.868 0.225 0.000 0.964 100 T HN 0.503 nan 8.240 nan 0.000 0.532 101 W N 4.048 125.411 121.300 0.105 0.000 2.297 101 W HA -0.248 4.485 4.660 0.121 0.000 0.343 101 W C -1.299 175.240 176.519 0.034 0.000 1.393 101 W CA 2.232 59.630 57.345 0.089 0.000 1.240 101 W CB -1.357 28.107 29.460 0.007 0.000 1.092 101 W HN 0.570 nan 8.180 nan 0.000 0.476 102 P HA -0.106 nan 4.420 nan 0.000 0.220 102 P C 1.231 178.261 177.300 -0.450 0.000 1.154 102 P CA 1.682 64.050 63.100 -1.221 0.000 0.830 102 P CB -0.658 30.374 31.700 -1.115 0.000 0.803 103 Y N 1.207 121.476 120.300 -0.052 0.000 2.332 103 Y HA -0.133 4.490 4.550 0.122 0.000 0.283 103 Y C 2.762 178.664 175.900 0.004 0.000 1.186 103 Y CA 1.093 59.200 58.100 0.012 0.000 1.266 103 Y CB -2.274 36.189 38.460 0.005 0.000 0.973 103 Y HN -0.003 nan 8.280 nan 0.000 0.548 104 G N -0.726 108.114 108.800 0.067 0.000 2.442 104 G HA2 -0.257 3.779 3.960 0.126 0.000 0.219 104 G HA3 -0.257 3.779 3.960 0.126 0.000 0.219 104 G C 0.999 175.962 174.900 0.103 0.000 1.141 104 G CA 0.802 45.733 45.100 -0.282 0.000 0.763 104 G HN 0.388 nan 8.290 nan 0.000 0.554 105 S N 0.465 116.420 115.700 0.425 0.000 2.537 105 S HA 0.365 4.911 4.470 0.126 0.000 0.286 105 S C 1.728 176.364 174.600 0.060 0.000 1.299 105 S CA 0.291 58.657 58.200 0.277 0.000 1.067 105 S CB 1.133 64.521 63.200 0.314 0.000 0.864 105 S HN 0.338 nan 8.310 nan 0.000 0.494 106 G N 3.349 112.136 108.800 -0.022 0.000 2.559 106 G HA2 -0.037 3.998 3.960 0.126 0.000 0.216 106 G HA3 -0.037 3.998 3.960 0.126 0.000 0.216 106 G C 0.951 175.697 174.900 -0.257 0.000 1.126 106 G CA 0.718 45.745 45.100 -0.122 0.000 0.778 106 G HN 0.640 nan 8.290 nan 0.000 0.543 107 V N -1.480 118.216 119.914 -0.364 0.000 2.922 107 V HA 0.095 4.291 4.120 0.126 0.000 0.242 107 V C 2.061 177.745 176.094 -0.683 0.000 1.094 107 V CA 0.473 62.394 62.300 -0.633 0.000 1.106 107 V CB -0.387 30.883 31.823 -0.921 0.000 0.799 107 V HN 0.559 nan 8.190 nan 0.000 0.474 108 W N 1.019 122.229 121.300 -0.150 0.000 2.678 108 W HA -0.041 4.691 4.660 0.121 0.000 0.256 108 W C 2.629 179.141 176.519 -0.011 0.000 1.280 108 W CA 0.825 58.086 57.345 -0.141 0.000 1.345 108 W CB -0.397 28.906 29.460 -0.261 0.000 1.118 108 W HN 0.304 nan 8.180 nan 0.000 0.629 109 S N 0.470 116.234 115.700 0.107 0.000 2.442 109 S HA -0.124 4.422 4.470 0.126 0.000 0.236 109 S C 1.221 175.754 174.600 -0.111 0.000 1.007 109 S CA 0.889 59.160 58.200 0.120 0.000 0.965 109 S CB -0.230 62.965 63.200 -0.009 0.000 0.773 109 S HN 0.063 nan 8.310 nan 0.000 0.504 110 K N 1.226 121.415 120.400 -0.351 0.000 2.576 110 K HA 0.382 4.777 4.320 0.126 0.000 0.209 110 K C 1.182 177.615 176.600 -0.280 0.000 1.049 110 K CA -0.147 55.717 56.287 -0.705 0.000 1.140 110 K CB 0.326 32.234 32.500 -0.988 0.000 0.871 110 K HN 0.390 nan 8.250 nan 0.000 0.479 111 K N 1.468 121.900 120.400 0.054 0.000 2.052 111 K HA -0.297 4.099 4.320 0.126 0.000 0.215 111 K C 0.845 177.547 176.600 0.169 0.000 1.053 111 K CA 2.025 58.452 56.287 0.235 0.000 0.934 111 K CB 0.159 32.886 32.500 0.379 0.000 0.717 111 K HN 0.041 nan 8.250 nan 0.000 0.450 112 E N -0.464 119.833 120.200 0.161 0.000 2.208 112 E HA -0.211 4.215 4.350 0.126 0.000 0.202 112 E C 1.129 177.785 176.600 0.093 0.000 1.014 112 E CA 1.601 58.052 56.400 0.086 0.000 0.819 112 E CB -0.234 29.481 29.700 0.026 0.000 0.735 112 E HN 0.526 nan 8.360 nan 0.000 0.469 113 W N -1.046 120.039 121.300 -0.359 0.000 3.239 113 W HA 0.320 5.058 4.660 0.129 0.000 0.368 113 W C 0.966 177.132 176.519 -0.589 0.000 1.154 113 W CA -0.388 56.593 57.345 -0.605 0.000 1.860 113 W CB 0.041 29.173 29.460 -0.546 0.000 1.094 113 W HN -0.114 nan 8.180 nan 0.000 0.643 114 V N -0.694 119.199 119.914 -0.035 0.000 2.948 114 V HA 0.257 4.453 4.120 0.126 0.000 0.234 114 V C 0.458 176.682 176.094 0.215 0.000 1.205 114 V CA 0.680 62.986 62.300 0.010 0.000 1.234 114 V CB 0.452 32.152 31.823 -0.205 0.000 1.020 114 V HN -0.237 nan 8.190 nan 0.000 0.491 115 L N 2.117 123.510 121.223 0.284 0.000 2.490 115 L HA 0.305 4.721 4.340 0.126 0.000 0.261 115 L C -2.197 174.825 176.870 0.253 0.000 1.232 115 L CA -0.743 54.258 54.840 0.268 0.000 0.892 115 L CB 2.482 44.709 42.059 0.279 0.000 1.085 115 L HN 0.153 nan 8.230 nan 0.000 0.491 116 P HA -0.068 nan 4.420 nan 0.000 0.233 116 P C 0.599 178.028 177.300 0.216 0.000 1.167 116 P CA 0.975 64.229 63.100 0.258 0.000 0.770 116 P CB 0.514 32.411 31.700 0.328 0.000 0.837 117 E N -0.808 119.486 120.200 0.157 0.000 2.481 117 E HA 0.159 4.584 4.350 0.126 0.000 0.198 117 E C 0.894 177.536 176.600 0.071 0.000 1.027 117 E CA -0.502 55.966 56.400 0.114 0.000 0.900 117 E CB 0.332 30.084 29.700 0.087 0.000 0.993 117 E HN 0.275 nan 8.360 nan 0.000 0.482 118 I N 2.161 122.765 120.570 0.057 0.000 2.634 118 I HA -0.030 4.216 4.170 0.126 0.000 0.284 118 I C 0.232 176.337 176.117 -0.022 0.000 1.124 118 I CA -0.242 61.058 61.300 -0.001 0.000 1.417 118 I CB 0.663 38.638 38.000 -0.041 0.000 1.396 118 I HN -0.087 nan 8.210 nan 0.000 0.571 119 D N 5.130 125.515 120.400 -0.027 0.000 2.341 119 D HA -0.023 4.693 4.640 0.126 0.000 0.245 119 D C 0.603 176.871 176.300 -0.053 0.000 1.106 119 D CA -0.081 53.908 54.000 -0.019 0.000 0.905 119 D CB 1.171 41.967 40.800 -0.007 0.000 1.202 119 D HN 0.462 nan 8.370 nan 0.000 0.426 120 D N 1.681 122.067 120.400 -0.025 0.000 2.218 120 D HA -0.131 4.584 4.640 0.126 0.000 0.204 120 D C 0.798 177.173 176.300 0.126 0.000 0.976 120 D CA 0.832 54.836 54.000 0.007 0.000 0.853 120 D CB 0.108 40.946 40.800 0.063 0.000 0.939 120 D HN 0.468 nan 8.370 nan 0.000 0.481 121 D N 0.264 120.689 120.400 0.041 0.000 2.348 121 D HA -0.072 4.644 4.640 0.126 0.000 0.216 121 D C 1.210 177.498 176.300 -0.021 0.000 0.970 121 D CA 0.592 54.589 54.000 -0.006 0.000 0.889 121 D CB 0.059 40.839 40.800 -0.032 0.000 0.912 121 D HN 0.189 nan 8.370 nan 0.000 0.524 122 D N -0.091 120.294 120.400 -0.025 0.000 2.259 122 D HA 0.073 4.789 4.640 0.126 0.000 0.216 122 D C 1.001 177.267 176.300 -0.056 0.000 0.961 122 D CA -0.068 53.905 54.000 -0.045 0.000 0.878 122 D CB 0.305 41.072 40.800 -0.054 0.000 1.009 122 D HN 0.204 nan 8.370 nan 0.000 0.490 123 I N 1.469 121.961 120.570 -0.129 0.000 3.017 123 I HA -0.129 4.117 4.170 0.126 0.000 0.310 123 I C 0.047 176.171 176.117 0.012 0.000 1.220 123 I CA 0.382 61.535 61.300 -0.245 0.000 1.450 123 I CB 0.327 37.936 38.000 -0.651 0.000 1.317 123 I HN -0.281 nan 8.210 nan 0.000 0.570 124 V N 5.586 125.526 119.914 0.043 0.000 2.407 124 V HA 0.459 4.655 4.120 0.126 0.000 0.291 124 V C -0.119 176.132 176.094 0.261 0.000 1.018 124 V CA -0.201 62.201 62.300 0.169 0.000 0.842 124 V CB 1.503 33.433 31.823 0.179 0.000 0.996 124 V HN 0.836 nan 8.190 nan 0.000 0.426 125 S N 3.241 119.080 115.700 0.231 0.000 2.556 125 S HA 0.811 5.356 4.470 0.126 0.000 0.271 125 S C -0.002 174.554 174.600 -0.072 0.000 1.135 125 S CA 0.320 58.623 58.200 0.171 0.000 0.858 125 S CB 2.152 65.292 63.200 -0.099 0.000 1.114 125 S HN 1.061 nan 8.310 nan 0.000 0.468 126 A N 2.018 124.757 122.820 -0.135 0.000 2.610 126 A HA 0.598 4.994 4.320 0.126 0.000 0.291 126 A C -0.088 177.404 177.584 -0.153 0.000 1.116 126 A CA -0.392 51.436 52.037 -0.348 0.000 0.963 126 A CB -0.735 17.770 19.000 -0.825 0.000 1.220 126 A HN 1.188 nan 8.150 nan 0.000 0.530 127 F N 0.290 120.271 119.950 0.052 0.000 3.080 127 F HA -0.212 4.377 4.527 0.102 0.000 0.292 127 F C 1.045 176.861 175.800 0.026 0.000 0.891 127 F CA 0.500 58.521 58.000 0.036 0.000 1.086 127 F CB -2.330 36.694 39.000 0.040 0.000 1.095 127 F HN 0.660 nan 8.300 nan 0.000 0.633 128 E N 1.097 121.391 120.200 0.155 0.000 2.435 128 E HA 0.479 4.905 4.350 0.126 0.000 0.256 128 E C 1.140 177.778 176.600 0.063 0.000 1.245 128 E CA 0.498 56.971 56.400 0.120 0.000 0.989 128 E CB 0.503 30.283 29.700 0.133 0.000 0.983 128 E HN 0.999 nan 8.360 nan 0.000 0.480 129 G N 0.910 109.728 108.800 0.030 0.000 2.627 129 G HA2 -0.244 3.791 3.960 0.126 0.000 0.214 129 G HA3 -0.244 3.791 3.960 0.126 0.000 0.214 129 G C -0.337 174.571 174.900 0.013 0.000 1.331 129 G CA -0.222 44.867 45.100 -0.018 0.000 0.891 129 G HN 0.793 nan 8.290 nan 0.000 0.539 130 N N -1.053 117.635 118.700 -0.020 0.000 2.725 130 N HA -0.182 4.634 4.740 0.126 0.000 0.251 130 N C 0.630 176.156 175.510 0.026 0.000 1.031 130 N CA 1.754 54.798 53.050 -0.011 0.000 0.720 130 N CB -1.495 36.989 38.487 -0.004 0.000 0.930 130 N HN 1.861 nan 8.380 nan 0.000 0.543 131 S N -0.648 115.079 115.700 0.044 0.000 2.586 131 S HA 0.298 4.844 4.470 0.126 0.000 0.274 131 S C 0.458 175.120 174.600 0.102 0.000 1.281 131 S CA -0.921 57.334 58.200 0.091 0.000 1.035 131 S CB 2.054 65.334 63.200 0.133 0.000 0.962 131 S HN 0.337 nan 8.310 nan 0.000 0.512 132 N N 0.631 119.411 118.700 0.133 0.000 2.293 132 N HA -0.018 4.797 4.740 0.126 0.000 0.253 132 N C -1.009 174.657 175.510 0.259 0.000 1.248 132 N CA 0.004 53.158 53.050 0.172 0.000 0.845 132 N CB -0.093 38.477 38.487 0.138 0.000 1.073 132 N HN 0.680 nan 8.380 nan 0.000 0.464 133 L N 5.551 126.928 121.223 0.256 0.000 2.388 133 L HA 0.483 4.898 4.340 0.126 0.000 0.267 133 L C -1.485 175.694 176.870 0.514 0.000 0.995 133 L CA -0.757 54.261 54.840 0.296 0.000 0.864 133 L CB 0.317 42.388 42.059 0.021 0.000 1.216 133 L HN 0.470 nan 8.230 nan 0.000 0.430 134 F N 4.900 125.129 119.950 0.464 0.000 2.394 134 F HA 0.463 5.066 4.527 0.127 0.000 0.340 134 F C -0.903 175.120 175.800 0.372 0.000 1.105 134 F CA -0.461 57.787 58.000 0.414 0.000 1.124 134 F CB 0.917 40.159 39.000 0.403 0.000 1.145 134 F HN 0.649 nan 8.300 nan 0.000 0.505 135 W N 7.559 128.266 121.300 -0.989 0.000 2.357 135 W HA 0.567 5.299 4.660 0.120 0.000 0.317 135 W C -0.638 175.047 176.519 -1.390 0.000 1.101 135 W CA -1.690 54.820 57.345 -1.392 0.000 1.380 135 W CB 0.792 29.290 29.460 -1.604 0.000 1.266 135 W HN 0.732 nan 8.180 nan 0.000 0.419 136 A N 5.631 127.879 122.820 -0.952 0.000 3.029 136 A HA 0.018 4.414 4.320 0.126 0.000 0.251 136 A C 1.657 178.823 177.584 -0.695 0.000 1.749 136 A CA 0.353 52.056 52.037 -0.558 0.000 1.386 136 A CB -0.883 18.117 19.000 -0.000 0.000 1.043 136 A HN 0.876 nan 8.150 nan 0.000 0.638 137 E N 0.525 119.925 120.200 -1.333 0.000 2.033 137 E HA -0.302 4.124 4.350 0.126 0.000 0.199 137 E C 1.999 178.248 176.600 -0.585 0.000 1.011 137 E CA 1.806 57.368 56.400 -1.397 0.000 0.815 137 E CB -0.040 28.545 29.700 -1.859 0.000 0.755 137 E HN 0.600 nan 8.360 nan 0.000 0.451 138 R N -0.354 119.939 120.500 -0.346 0.000 2.066 138 R HA -0.102 4.314 4.340 0.126 0.000 0.232 138 R C 2.190 178.512 176.300 0.038 0.000 1.131 138 R CA 1.703 57.732 56.100 -0.117 0.000 0.955 138 R CB -0.851 29.436 30.300 -0.022 0.000 0.851 138 R HN 0.313 nan 8.270 nan 0.000 0.432 139 F N 0.110 120.074 119.950 0.024 0.000 2.113 139 F HA 0.009 4.614 4.527 0.131 0.000 0.297 139 F C 1.999 177.891 175.800 0.152 0.000 1.103 139 F CA 1.900 60.019 58.000 0.199 0.000 1.248 139 F CB -0.813 38.233 39.000 0.078 0.000 0.999 139 F HN 0.142 nan 8.300 nan 0.000 0.475 140 G N 0.510 109.428 108.800 0.196 0.000 2.545 140 G HA2 -0.320 3.716 3.960 0.126 0.000 0.217 140 G HA3 -0.320 3.716 3.960 0.126 0.000 0.217 140 G C 1.707 176.587 174.900 -0.034 0.000 1.218 140 G CA 1.256 46.405 45.100 0.083 0.000 0.787 140 G HN 0.359 nan 8.290 nan 0.000 0.571 141 K N -0.230 120.119 120.400 -0.085 0.000 2.026 141 K HA -0.054 4.342 4.320 0.126 0.000 0.208 141 K C 2.715 179.214 176.600 -0.169 0.000 1.048 141 K CA 1.234 57.457 56.287 -0.108 0.000 0.929 141 K CB -0.162 32.270 32.500 -0.112 0.000 0.713 141 K HN 0.165 nan 8.250 nan 0.000 0.439 142 Q N -0.396 119.265 119.800 -0.231 0.000 2.230 142 Q HA -0.045 4.371 4.340 0.126 0.000 0.202 142 Q C 1.734 177.338 176.000 -0.661 0.000 0.963 142 Q CA 1.405 56.941 55.803 -0.445 0.000 0.866 142 Q CB 0.106 28.515 28.738 -0.547 0.000 0.931 142 Q HN 0.349 nan 8.270 nan 0.000 0.452 143 F N -1.554 118.156 119.950 -0.400 0.000 2.694 143 F HA 0.171 4.775 4.527 0.127 0.000 0.292 143 F C 1.739 177.372 175.800 -0.280 0.000 1.121 143 F CA 0.212 57.958 58.000 -0.424 0.000 1.352 143 F CB 0.472 38.955 39.000 -0.861 0.000 1.107 143 F HN -0.102 nan 8.300 nan 0.000 0.597 144 L N -1.686 119.477 121.223 -0.100 0.000 2.803 144 L HA 0.442 4.858 4.340 0.126 0.000 0.246 144 L C 1.426 178.239 176.870 -0.094 0.000 1.100 144 L CA 0.551 55.334 54.840 -0.095 0.000 0.919 144 L CB 0.496 42.533 42.059 -0.037 0.000 1.285 144 L HN 0.122 nan 8.230 nan 0.000 0.522 145 G N 1.021 109.772 108.800 -0.081 0.000 2.132 145 G HA2 -0.242 3.794 3.960 0.126 0.000 0.228 145 G HA3 -0.242 3.794 3.960 0.126 0.000 0.228 145 G C 0.025 174.910 174.900 -0.026 0.000 1.000 145 G CA -0.046 45.017 45.100 -0.063 0.000 0.693 145 G HN 0.164 nan 8.290 nan 0.000 0.515 146 M N 0.739 120.335 119.600 -0.006 0.000 2.404 146 M HA 0.373 4.929 4.480 0.126 0.000 0.338 146 M C 1.119 177.459 176.300 0.068 0.000 1.150 146 M CA -0.716 54.607 55.300 0.040 0.000 1.016 146 M CB 1.244 33.881 32.600 0.062 0.000 1.672 146 M HN 0.241 nan 8.290 nan 0.000 0.448 147 N N -0.094 118.677 118.700 0.118 0.000 2.184 147 N HA 0.033 4.849 4.740 0.126 0.000 0.206 147 N C -0.540 175.177 175.510 0.345 0.000 1.151 147 N CA 0.098 53.270 53.050 0.203 0.000 0.878 147 N CB 0.581 39.176 38.487 0.179 0.000 1.014 147 N HN 0.594 nan 8.380 nan 0.000 0.512 148 D N 0.849 121.417 120.400 0.279 0.000 2.945 148 D HA 0.202 4.918 4.640 0.126 0.000 0.369 148 D C -1.407 175.099 176.300 0.343 0.000 1.294 148 D CA -0.456 53.753 54.000 0.349 0.000 0.778 148 D CB 0.079 41.079 40.800 0.333 0.000 1.188 148 D HN 0.068 nan 8.370 nan 0.000 0.479 149 L N 1.247 122.578 121.223 0.179 0.000 2.275 149 L HA 0.670 5.086 4.340 0.126 0.000 0.288 149 L C -1.436 175.435 176.870 0.001 0.000 1.046 149 L CA -0.221 54.727 54.840 0.180 0.000 0.805 149 L CB 0.494 42.636 42.059 0.139 0.000 1.193 149 L HN 0.011 nan 8.230 nan 0.000 0.426 150 W N 4.127 125.587 121.300 0.268 0.000 2.844 150 W HA 0.710 5.441 4.660 0.118 0.000 0.340 150 W C -1.042 175.588 176.519 0.185 0.000 1.093 150 W CA -0.747 56.753 57.345 0.258 0.000 1.212 150 W CB 1.975 31.630 29.460 0.326 0.000 1.422 150 W HN 0.200 nan 8.180 nan 0.000 0.515 151 V N 2.810 122.978 119.914 0.424 0.000 2.448 151 V HA 0.352 4.548 4.120 0.126 0.000 0.295 151 V C -0.425 175.759 176.094 0.150 0.000 1.025 151 V CA -1.267 61.135 62.300 0.169 0.000 0.859 151 V CB 1.469 33.301 31.823 0.016 0.000 0.988 151 V HN 0.319 nan 8.190 nan 0.000 0.431 152 K N 3.642 124.082 120.400 0.067 0.000 2.292 152 K HA 0.320 4.716 4.320 0.126 0.000 0.270 152 K C -0.010 176.607 176.600 0.028 0.000 1.062 152 K CA -0.103 56.258 56.287 0.124 0.000 0.916 152 K CB 0.091 32.683 32.500 0.153 0.000 1.166 152 K HN 0.672 nan 8.250 nan 0.000 0.458 153 H N 4.887 124.038 119.070 0.136 0.000 3.045 153 H HA 0.059 4.694 4.556 0.131 0.000 0.254 153 H C 0.346 175.742 175.328 0.113 0.000 1.747 153 H CA -0.137 55.960 56.048 0.081 0.000 1.444 153 H CB -0.034 29.741 29.762 0.022 0.000 1.778 153 H HN 0.663 nan 8.280 nan 0.000 0.544 154 C N 1.039 120.477 119.300 0.230 0.000 2.472 154 C HA -0.032 4.504 4.460 0.126 0.000 0.278 154 C C 2.582 177.733 174.990 0.267 0.000 1.447 154 C CA 0.834 60.023 59.018 0.285 0.000 1.773 154 C CB -1.027 26.984 27.740 0.451 0.000 1.793 154 C HN 0.868 nan 8.230 nan 0.000 0.544 155 G N 0.048 108.988 108.800 0.233 0.000 2.551 155 G HA2 0.117 4.153 3.960 0.126 0.000 0.216 155 G HA3 0.117 4.153 3.960 0.126 0.000 0.216 155 G C 0.648 175.668 174.900 0.200 0.000 1.137 155 G CA -0.020 45.217 45.100 0.229 0.000 0.798 155 G HN 0.551 nan 8.290 nan 0.000 0.536 156 I N 2.962 123.608 120.570 0.126 0.000 2.453 156 I HA 0.211 4.457 4.170 0.126 0.000 0.300 156 I C 0.331 176.553 176.117 0.176 0.000 1.159 156 I CA -0.048 61.308 61.300 0.095 0.000 1.379 156 I CB -0.263 37.730 38.000 -0.012 0.000 1.460 156 I HN 0.223 nan 8.210 nan 0.000 0.601 157 S N 2.113 117.949 115.700 0.226 0.000 2.703 157 S HA 0.221 4.767 4.470 0.126 0.000 0.273 157 S C 0.630 175.369 174.600 0.232 0.000 1.178 157 S CA -0.813 57.519 58.200 0.220 0.000 0.838 157 S CB 1.327 64.659 63.200 0.219 0.000 1.178 157 S HN 0.567 nan 8.310 nan 0.000 0.494 158 H N 1.028 120.171 119.070 0.122 0.000 2.268 158 H HA -0.124 4.487 4.556 0.092 0.000 0.288 158 H C 1.808 177.186 175.328 0.083 0.000 1.088 158 H CA 3.304 59.403 56.048 0.084 0.000 1.182 158 H CB -0.829 28.976 29.762 0.071 0.000 1.348 158 H HN 0.638 nan 8.280 nan 0.000 0.499 159 T N -1.342 113.272 114.554 0.100 0.000 3.055 159 T HA 0.148 4.573 4.350 0.126 0.000 0.265 159 T C 1.275 176.030 174.700 0.091 0.000 1.111 159 T CA 1.179 63.309 62.100 0.050 0.000 1.118 159 T CB -0.321 68.633 68.868 0.143 0.000 0.909 159 T HN 0.796 nan 8.240 nan 0.000 0.501 160 G N 1.403 110.298 108.800 0.160 0.000 2.163 160 G HA2 -0.175 3.861 3.960 0.126 0.000 0.213 160 G HA3 -0.175 3.861 3.960 0.126 0.000 0.213 160 G C 0.220 175.261 174.900 0.235 0.000 0.991 160 G CA 0.237 45.457 45.100 0.201 0.000 0.653 160 G HN 1.097 nan 8.290 nan 0.000 0.518 161 S N -1.126 114.712 115.700 0.229 0.000 2.588 161 S HA 0.719 5.265 4.470 0.126 0.000 0.269 161 S C -0.190 174.576 174.600 0.276 0.000 1.157 161 S CA -0.282 58.078 58.200 0.265 0.000 0.824 161 S CB 1.932 65.290 63.200 0.262 0.000 1.126 161 S HN 1.544 nan 8.310 nan 0.000 0.464 165 L N 1.341 122.397 121.223 -0.277 0.000 1.990 165 L HA -0.070 4.346 4.340 0.126 0.000 0.213 165 L C 2.468 179.083 176.870 -0.424 0.000 1.072 165 L CA 2.269 56.870 54.840 -0.399 0.000 0.755 165 L CB -0.659 41.070 42.059 -0.551 0.000 0.889 165 L HN 0.190 nan 8.230 nan 0.000 0.432 166 G N -0.875 107.685 108.800 -0.400 0.000 2.394 166 G HA2 -0.187 3.848 3.960 0.126 0.000 0.215 166 G HA3 -0.187 3.848 3.960 0.126 0.000 0.215 166 G C 1.563 176.317 174.900 -0.243 0.000 1.165 166 G CA 0.314 45.240 45.100 -0.291 0.000 0.784 166 G HN 0.091 nan 8.290 nan 0.000 0.535 167 M N 0.887 120.316 119.600 -0.285 0.000 2.296 167 M HA 0.004 4.559 4.480 0.126 0.000 0.265 167 M C 2.577 178.561 176.300 -0.527 0.000 1.064 167 M CA 1.178 56.287 55.300 -0.319 0.000 1.109 167 M CB -1.325 31.139 32.600 -0.227 0.000 1.396 167 M HN 0.289 nan 8.290 nan 0.000 0.430 168 T N 0.584 114.708 114.554 -0.716 0.000 2.788 168 T HA -0.066 4.360 4.350 0.126 0.000 0.268 168 T C 1.865 176.561 174.700 -0.006 0.000 1.044 168 T CA 1.243 63.057 62.100 -0.477 0.000 1.139 168 T CB 0.026 68.755 68.868 -0.231 0.000 0.867 168 T HN 0.145 nan 8.240 nan 0.000 0.454 169 V N 1.701 121.572 119.914 -0.071 0.000 2.270 169 V HA -0.036 4.160 4.120 0.126 0.000 0.245 169 V C 2.516 178.645 176.094 0.057 0.000 1.043 169 V CA 1.863 64.207 62.300 0.074 0.000 1.014 169 V CB -0.824 30.953 31.823 -0.076 0.000 0.645 169 V HN 0.512 nan 8.190 nan 0.000 0.447 170 L N 0.148 121.363 121.223 -0.013 0.000 1.944 170 L HA -0.203 4.213 4.340 0.126 0.000 0.218 170 L C 2.462 179.316 176.870 -0.027 0.000 1.075 170 L CA 2.130 56.966 54.840 -0.006 0.000 0.767 170 L CB -0.403 41.675 42.059 0.031 0.000 0.890 170 L HN 0.163 nan 8.230 nan 0.000 0.434 171 V N 0.025 119.933 119.914 -0.010 0.000 2.370 171 V HA -0.332 3.864 4.120 0.126 0.000 0.252 171 V C 2.634 178.743 176.094 0.025 0.000 1.068 171 V CA 2.011 64.326 62.300 0.025 0.000 1.061 171 V CB -0.729 31.160 31.823 0.110 0.000 0.656 171 V HN 0.536 nan 8.190 nan 0.000 0.455 172 S N -0.702 115.030 115.700 0.053 0.000 2.343 172 S HA -0.299 4.247 4.470 0.126 0.000 0.219 172 S C 2.016 176.613 174.600 -0.005 0.000 1.033 172 S CA 1.842 60.062 58.200 0.033 0.000 1.014 172 S CB -0.399 62.834 63.200 0.055 0.000 0.915 172 S HN 0.608 nan 8.310 nan 0.000 0.435 173 Q N 1.246 121.048 119.800 0.003 0.000 2.096 173 Q HA -0.079 4.336 4.340 0.126 0.000 0.204 173 Q C 1.973 177.920 176.000 -0.090 0.000 0.982 173 Q CA 1.582 57.367 55.803 -0.030 0.000 0.850 173 Q CB -0.670 28.058 28.738 -0.017 0.000 0.901 173 Q HN 0.349 nan 8.270 nan 0.000 0.422 174 V N 1.059 120.886 119.914 -0.145 0.000 2.261 174 V HA -0.278 3.917 4.120 0.126 0.000 0.246 174 V C 2.219 178.262 176.094 -0.085 0.000 1.047 174 V CA 1.926 64.111 62.300 -0.193 0.000 1.015 174 V CB -0.974 30.695 31.823 -0.255 0.000 0.642 174 V HN 0.507 nan 8.190 nan 0.000 0.446 175 N N 0.575 119.247 118.700 -0.046 0.000 2.069 175 N HA -0.278 4.538 4.740 0.126 0.000 0.196 175 N C 2.012 177.505 175.510 -0.027 0.000 1.024 175 N CA 2.368 55.404 53.050 -0.024 0.000 0.869 175 N CB -0.420 38.062 38.487 -0.009 0.000 1.035 175 N HN 0.466 nan 8.380 nan 0.000 0.434 176 R N 0.221 120.701 120.500 -0.032 0.000 2.080 176 R HA -0.119 4.297 4.340 0.126 0.000 0.236 176 R C 2.297 178.585 176.300 -0.019 0.000 1.137 176 R CA 1.568 57.653 56.100 -0.026 0.000 0.943 176 R CB -0.471 29.814 30.300 -0.025 0.000 0.846 176 R HN 0.308 nan 8.270 nan 0.000 0.431 177 L N 0.259 121.468 121.223 -0.024 0.000 1.989 177 L HA -0.198 4.218 4.340 0.126 0.000 0.211 177 L C 3.007 179.874 176.870 -0.006 0.000 1.071 177 L CA 1.866 56.698 54.840 -0.012 0.000 0.749 177 L CB -0.661 41.386 42.059 -0.019 0.000 0.890 177 L HN 0.319 nan 8.230 nan 0.000 0.431 178 R N 0.591 121.084 120.500 -0.012 0.000 2.113 178 R HA -0.202 4.213 4.340 0.126 0.000 0.231 178 R C 2.398 178.695 176.300 -0.004 0.000 1.129 178 R CA 1.653 57.752 56.100 -0.003 0.000 0.915 178 R CB -0.125 30.172 30.300 -0.004 0.000 0.837 178 R HN 0.116 nan 8.270 nan 0.000 0.430 179 K N 0.252 120.646 120.400 -0.009 0.000 2.184 179 K HA -0.224 4.172 4.320 0.126 0.000 0.210 179 K C 1.252 177.848 176.600 -0.007 0.000 1.048 179 K CA 1.705 57.986 56.287 -0.011 0.000 0.931 179 K CB -0.449 32.042 32.500 -0.015 0.000 0.718 179 K HN 0.443 nan 8.250 nan 0.000 0.465 180 M N 1.993 121.591 119.600 -0.003 0.000 3.709 180 M HA 0.044 4.600 4.480 0.126 0.000 0.197 180 M C -0.310 175.992 176.300 0.003 0.000 1.511 180 M CA -0.142 55.158 55.300 0.001 0.000 1.688 180 M CB -0.140 32.463 32.600 0.004 0.000 1.109 180 M HN -0.180 nan 8.290 nan 0.000 0.561 181 K N 1.177 121.577 120.400 0.001 0.000 3.829 181 K HA -0.205 4.191 4.320 0.126 0.000 0.272 181 K C -0.066 176.538 176.600 0.008 0.000 0.783 181 K CA 0.790 57.078 56.287 0.003 0.000 0.588 181 K CB -1.294 31.207 32.500 0.002 0.000 1.798 181 K HN 0.508 nan 8.250 nan 0.000 0.435 182 R N 1.082 121.588 120.500 0.009 0.000 2.393 182 R HA 0.269 4.684 4.340 0.126 0.000 0.310 182 R C -2.335 173.978 176.300 0.021 0.000 0.968 182 R CA -2.241 53.869 56.100 0.016 0.000 0.867 182 R CB 1.005 31.315 30.300 0.018 0.000 1.124 182 R HN -0.096 nan 8.270 nan 0.000 0.450 183 P HA 0.008 nan 4.420 nan 0.000 0.259 183 P C -1.093 176.234 177.300 0.046 0.000 1.211 183 P CA 0.141 63.260 63.100 0.032 0.000 0.810 183 P CB 0.591 32.310 31.700 0.032 0.000 0.815 184 V N 4.502 124.443 119.914 0.045 0.000 2.841 184 V HA -0.028 4.168 4.120 0.126 0.000 0.258 184 V C 1.097 177.220 176.094 0.047 0.000 0.973 184 V CA -0.490 61.846 62.300 0.060 0.000 0.921 184 V CB 1.533 33.385 31.823 0.048 0.000 1.053 184 V HN 0.382 nan 8.190 nan 0.000 0.498 185 V N 0.398 120.342 119.914 0.050 0.000 3.406 185 V HA 0.777 4.973 4.120 0.126 0.000 0.263 185 V C 0.829 176.945 176.094 0.037 0.000 1.172 185 V CA 1.290 63.609 62.300 0.032 0.000 1.140 185 V CB 0.093 31.929 31.823 0.022 0.000 0.784 185 V HN 1.129 nan 8.190 nan 0.000 0.467 186 G N -1.154 107.687 108.800 0.069 0.000 2.325 186 G HA2 0.473 4.509 3.960 0.126 0.000 0.297 186 G HA3 0.473 4.509 3.960 0.126 0.000 0.297 186 G C -1.671 173.312 174.900 0.139 0.000 1.448 186 G CA -0.053 45.096 45.100 0.081 0.000 0.838 186 G HN 0.299 nan 8.290 nan 0.000 0.579 187 V N -0.204 119.800 119.914 0.151 0.000 2.667 187 V HA 0.924 5.120 4.120 0.126 0.000 0.308 187 V C 0.835 177.060 176.094 0.218 0.000 1.048 187 V CA 0.264 62.694 62.300 0.216 0.000 0.928 187 V CB 1.637 33.581 31.823 0.203 0.000 1.004 187 V HN 1.467 nan 8.190 nan 0.000 0.444 188 G N 0.912 109.871 108.800 0.265 0.000 2.574 188 G HA2 0.656 4.692 3.960 0.126 0.000 0.299 188 G HA3 0.656 4.692 3.960 0.126 0.000 0.299 188 G C -1.423 173.652 174.900 0.291 0.000 1.298 188 G CA -0.501 44.803 45.100 0.341 0.000 0.952 188 G HN 0.983 nan 8.290 nan 0.000 0.477 189 C N -0.208 119.294 119.300 0.337 0.000 3.239 189 C HA 0.817 5.353 4.460 0.126 0.000 0.317 189 C C 0.163 175.335 174.990 0.302 0.000 1.310 189 C CA 0.294 59.462 59.018 0.250 0.000 1.371 189 C CB 1.182 29.034 27.740 0.185 0.000 1.714 189 C HN 1.517 nan 8.230 nan 0.000 0.473 190 A N 2.399 125.346 122.820 0.212 0.000 2.674 190 A HA 0.614 5.010 4.320 0.126 0.000 0.286 190 A C 0.009 177.723 177.584 0.217 0.000 0.980 190 A CA 0.273 52.439 52.037 0.216 0.000 1.028 190 A CB -0.147 18.925 19.000 0.120 0.000 1.199 190 A HN 1.219 nan 8.150 nan 0.000 0.499 191 S N -0.252 115.553 115.700 0.175 0.000 2.501 191 S HA 0.495 5.040 4.470 0.126 0.000 0.301 191 S C 1.163 175.832 174.600 0.116 0.000 1.096 191 S CA 0.416 58.703 58.200 0.146 0.000 1.063 191 S CB 1.259 64.536 63.200 0.128 0.000 1.042 191 S HN 0.747 nan 8.310 nan 0.000 0.494 192 T N 1.654 116.266 114.554 0.097 0.000 3.022 192 T HA 0.336 4.762 4.350 0.126 0.000 0.250 192 T C 1.140 175.875 174.700 0.058 0.000 1.060 192 T CA 0.326 62.467 62.100 0.068 0.000 1.013 192 T CB -0.202 68.698 68.868 0.054 0.000 0.982 192 T HN 0.642 nan 8.240 nan 0.000 0.508 193 G N 1.390 110.233 108.800 0.072 0.000 2.580 193 G HA2 0.228 4.264 3.960 0.126 0.000 0.225 193 G HA3 0.228 4.264 3.960 0.126 0.000 0.225 193 G C 0.398 175.346 174.900 0.079 0.000 1.521 193 G CA 0.119 45.263 45.100 0.074 0.000 1.068 193 G HN 0.186 nan 8.290 nan 0.000 0.564 194 D N -0.664 119.797 120.400 0.102 0.000 2.097 194 D HA -0.057 4.659 4.640 0.126 0.000 0.197 194 D C 2.703 179.077 176.300 0.125 0.000 0.984 194 D CA 1.541 55.612 54.000 0.118 0.000 0.826 194 D CB -0.728 40.165 40.800 0.155 0.000 0.973 194 D HN 0.265 nan 8.370 nan 0.000 0.460 195 T N 0.141 114.771 114.554 0.126 0.000 2.699 195 T HA -0.184 4.242 4.350 0.126 0.000 0.268 195 T C 2.027 176.801 174.700 0.123 0.000 1.036 195 T CA 1.704 63.878 62.100 0.123 0.000 1.147 195 T CB -0.298 68.642 68.868 0.120 0.000 0.862 195 T HN 0.061 nan 8.240 nan 0.000 0.446 196 S N 0.454 116.223 115.700 0.114 0.000 2.383 196 S HA -0.011 4.534 4.470 0.126 0.000 0.227 196 S C 2.357 177.018 174.600 0.101 0.000 1.026 196 S CA 1.239 59.504 58.200 0.108 0.000 0.981 196 S CB -0.448 62.809 63.200 0.095 0.000 0.818 196 S HN 0.521 nan 8.310 nan 0.000 0.472 197 A N 1.351 124.226 122.820 0.092 0.000 1.873 197 A HA 0.228 4.624 4.320 0.126 0.000 0.215 197 A C 2.461 180.115 177.584 0.117 0.000 1.186 197 A CA 1.814 53.899 52.037 0.079 0.000 0.616 197 A CB -1.395 17.640 19.000 0.059 0.000 0.823 197 A HN 0.723 nan 8.150 nan 0.000 0.442 198 A N -0.444 122.472 122.820 0.160 0.000 1.858 198 A HA -0.036 4.359 4.320 0.126 0.000 0.216 198 A C 2.136 179.904 177.584 0.306 0.000 1.190 198 A CA 1.750 53.939 52.037 0.254 0.000 0.617 198 A CB -0.748 18.378 19.000 0.210 0.000 0.827 198 A HN 0.698 nan 8.150 nan 0.000 0.443 199 L N 0.204 121.552 121.223 0.208 0.000 2.013 199 L HA -0.145 4.271 4.340 0.126 0.000 0.212 199 L C 2.408 179.394 176.870 0.193 0.000 1.073 199 L CA 2.715 57.673 54.840 0.197 0.000 0.753 199 L CB -0.649 41.504 42.059 0.157 0.000 0.890 199 L HN 0.288 nan 8.230 nan 0.000 0.432 200 S N -0.608 115.181 115.700 0.147 0.000 2.453 200 S HA 0.040 4.585 4.470 0.126 0.000 0.231 200 S C 1.989 176.647 174.600 0.096 0.000 1.005 200 S CA 0.687 58.953 58.200 0.110 0.000 0.949 200 S CB -0.331 62.915 63.200 0.076 0.000 0.774 200 S HN 0.659 nan 8.310 nan 0.000 0.510 201 A N 0.834 123.720 122.820 0.110 0.000 1.840 201 A HA -0.012 4.383 4.320 0.126 0.000 0.214 201 A C 1.799 179.389 177.584 0.009 0.000 1.198 201 A CA 1.129 53.188 52.037 0.036 0.000 0.608 201 A CB -1.002 18.002 19.000 0.005 0.000 0.839 201 A HN 0.488 nan 8.150 nan 0.000 0.443 202 Y N -0.092 120.276 120.300 0.113 0.000 2.165 202 Y HA -0.290 4.330 4.550 0.117 0.000 0.286 202 Y C 2.906 178.845 175.900 0.066 0.000 1.155 202 Y CA 1.330 59.484 58.100 0.089 0.000 1.164 202 Y CB -1.020 37.491 38.460 0.084 0.000 0.978 202 Y HN 0.385 nan 8.280 nan 0.000 0.513 203 C N -0.555 118.858 119.300 0.189 0.000 2.429 203 C HA -0.181 4.354 4.460 0.126 0.000 0.277 203 C C 3.022 178.056 174.990 0.074 0.000 1.262 203 C CA 0.928 60.017 59.018 0.119 0.000 1.733 203 C CB -1.546 26.259 27.740 0.110 0.000 2.010 203 C HN 0.637 nan 8.230 nan 0.000 0.483 204 A N 1.549 124.404 122.820 0.059 0.000 1.902 204 A HA -0.169 4.227 4.320 0.126 0.000 0.217 204 A C 2.290 179.883 177.584 0.014 0.000 1.181 204 A CA 2.394 54.449 52.037 0.031 0.000 0.623 204 A CB -0.912 18.101 19.000 0.022 0.000 0.818 204 A HN 0.719 nan 8.150 nan 0.000 0.443 205 S N -0.084 115.618 115.700 0.003 0.000 2.419 205 S HA 0.089 4.634 4.470 0.126 0.000 0.233 205 S C 1.822 176.416 174.600 -0.010 0.000 1.016 205 S CA 1.195 59.385 58.200 -0.017 0.000 0.974 205 S CB -0.432 62.737 63.200 -0.051 0.000 0.786 205 S HN 0.893 nan 8.310 nan 0.000 0.492 206 A N 0.856 123.686 122.820 0.017 0.000 2.178 206 A HA 0.572 4.967 4.320 0.126 0.000 0.211 206 A C 1.736 179.323 177.584 0.005 0.000 1.157 206 A CA 0.510 52.555 52.037 0.014 0.000 0.780 206 A CB -0.968 18.058 19.000 0.043 0.000 0.828 206 A HN 1.529 nan 8.150 nan 0.000 0.476 207 G N -0.451 108.354 108.800 0.009 0.000 2.198 207 G HA2 -0.208 3.828 3.960 0.126 0.000 0.257 207 G HA3 -0.208 3.828 3.960 0.126 0.000 0.257 207 G C -0.064 174.843 174.900 0.012 0.000 1.042 207 G CA 0.331 45.434 45.100 0.005 0.000 0.791 207 G HN 0.499 nan 8.290 nan 0.000 0.502 208 I N 1.870 122.455 120.570 0.026 0.000 2.328 208 I HA 0.255 4.501 4.170 0.126 0.000 0.287 208 I C -1.712 174.429 176.117 0.040 0.000 1.012 208 I CA -2.402 58.917 61.300 0.032 0.000 1.195 208 I CB 1.421 39.447 38.000 0.044 0.000 1.350 208 I HN -0.110 nan 8.210 nan 0.000 0.464 209 P HA -0.097 nan 4.420 nan 0.000 0.263 209 P C -0.406 176.928 177.300 0.055 0.000 1.168 209 P CA 0.317 63.433 63.100 0.027 0.000 0.759 209 P CB 0.706 32.402 31.700 -0.007 0.000 0.782 210 S N 2.766 118.507 115.700 0.067 0.000 2.502 210 S HA 0.648 5.194 4.470 0.126 0.000 0.304 210 S C -0.624 174.020 174.600 0.073 0.000 1.097 210 S CA -0.799 57.452 58.200 0.085 0.000 1.045 210 S CB 0.131 63.385 63.200 0.090 0.000 1.019 210 S HN 0.227 nan 8.310 nan 0.000 0.481 211 I N 4.503 125.104 120.570 0.051 0.000 2.418 211 I HA 0.427 4.673 4.170 0.126 0.000 0.287 211 I C -0.914 175.113 176.117 -0.150 0.000 1.008 211 I CA -0.969 60.285 61.300 -0.077 0.000 1.104 211 I CB 2.080 39.960 38.000 -0.200 0.000 1.264 211 I HN 0.279 nan 8.210 nan 0.000 0.438 212 V N 6.588 126.391 119.914 -0.185 0.000 2.370 212 V HA 0.394 4.590 4.120 0.126 0.000 0.283 212 V C -0.569 175.394 176.094 -0.218 0.000 1.023 212 V CA -0.434 61.816 62.300 -0.083 0.000 0.857 212 V CB 1.161 32.976 31.823 -0.013 0.000 0.985 212 V HN 0.370 nan 8.190 nan 0.000 0.443 213 F N 5.935 125.915 119.950 0.049 0.000 2.388 213 F HA 0.737 5.339 4.527 0.126 0.000 0.358 213 F C 0.004 175.815 175.800 0.018 0.000 1.122 213 F CA -0.448 57.568 58.000 0.028 0.000 1.056 213 F CB 1.172 40.174 39.000 0.003 0.000 1.155 213 F HN 0.181 nan 8.300 nan 0.000 0.461 214 L N 4.147 125.473 121.223 0.171 0.000 2.424 214 L HA 0.527 4.943 4.340 0.126 0.000 0.258 214 L C -2.754 174.176 176.870 0.099 0.000 0.995 214 L CA -2.417 52.502 54.840 0.131 0.000 0.821 214 L CB 3.019 45.137 42.059 0.097 0.000 1.383 214 L HN 0.261 nan 8.230 nan 0.000 0.410 215 P HA 0.106 nan 4.420 nan 0.000 0.276 215 P C 0.226 177.567 177.300 0.069 0.000 1.235 215 P CA -0.159 62.998 63.100 0.095 0.000 0.772 215 P CB 1.213 32.999 31.700 0.144 0.000 0.871 216 A N 4.376 127.224 122.820 0.047 0.000 2.042 216 A HA -0.255 4.140 4.320 0.126 0.000 0.222 216 A C 1.541 179.142 177.584 0.028 0.000 1.167 216 A CA 2.206 54.260 52.037 0.029 0.000 0.649 216 A CB -1.467 17.545 19.000 0.021 0.000 0.809 216 A HN 0.797 nan 8.150 nan 0.000 0.457 217 N N -2.484 116.240 118.700 0.039 0.000 2.383 217 N HA 0.035 4.851 4.740 0.126 0.000 0.192 217 N C 0.746 176.278 175.510 0.037 0.000 1.141 217 N CA 0.137 53.208 53.050 0.034 0.000 0.851 217 N CB 0.239 38.747 38.487 0.035 0.000 0.976 217 N HN 0.133 nan 8.380 nan 0.000 0.465 218 K N 0.327 120.755 120.400 0.047 0.000 2.438 218 K HA 0.227 4.622 4.320 0.126 0.000 0.206 218 K C 0.041 176.663 176.600 0.036 0.000 1.081 218 K CA -0.383 55.932 56.287 0.048 0.000 1.053 218 K CB 0.899 33.446 32.500 0.079 0.000 0.908 218 K HN 0.174 nan 8.250 nan 0.000 0.556 219 I N 1.576 122.162 120.570 0.025 0.000 2.754 219 I HA 0.031 4.277 4.170 0.126 0.000 0.285 219 I C 0.485 176.604 176.117 0.004 0.000 1.166 219 I CA 0.397 61.703 61.300 0.010 0.000 1.417 219 I CB 0.742 38.740 38.000 -0.003 0.000 1.382 219 I HN -0.084 nan 8.210 nan 0.000 0.588 220 S N 6.220 121.918 115.700 -0.003 0.000 2.616 220 S HA 0.249 4.795 4.470 0.126 0.000 0.276 220 S C 0.623 175.215 174.600 -0.013 0.000 1.159 220 S CA -0.626 57.570 58.200 -0.006 0.000 1.000 220 S CB 0.710 63.909 63.200 -0.002 0.000 1.117 220 S HN 0.443 nan 8.310 nan 0.000 0.464 221 M N 3.042 122.631 119.600 -0.018 0.000 2.202 221 M HA -0.047 4.508 4.480 0.126 0.000 0.262 221 M C 2.252 178.538 176.300 -0.022 0.000 1.063 221 M CA 2.017 57.303 55.300 -0.022 0.000 1.097 221 M CB -1.901 30.685 32.600 -0.023 0.000 1.382 221 M HN 0.809 nan 8.290 nan 0.000 0.413 222 A N 0.369 123.176 122.820 -0.020 0.000 1.835 222 A HA -0.194 4.202 4.320 0.126 0.000 0.215 222 A C 2.043 179.611 177.584 -0.028 0.000 1.199 222 A CA 1.506 53.529 52.037 -0.024 0.000 0.615 222 A CB -0.850 18.137 19.000 -0.021 0.000 0.838 222 A HN 0.599 nan 8.150 nan 0.000 0.444 223 Q N -0.793 118.995 119.800 -0.021 0.000 2.437 223 Q HA 0.099 4.514 4.340 0.126 0.000 0.210 223 Q C 0.716 176.709 176.000 -0.011 0.000 0.972 223 Q CA 0.592 56.384 55.803 -0.018 0.000 0.903 223 Q CB -0.114 28.622 28.738 -0.004 0.000 0.967 223 Q HN 0.638 nan 8.270 nan 0.000 0.486 224 L N -0.621 120.594 121.223 -0.013 0.000 3.014 224 L HA 0.115 4.531 4.340 0.126 0.000 0.263 224 L C 1.538 178.398 176.870 -0.018 0.000 1.207 224 L CA -0.218 54.615 54.840 -0.010 0.000 1.017 224 L CB 0.459 42.510 42.059 -0.013 0.000 1.360 224 L HN 0.001 nan 8.230 nan 0.000 0.560 225 V N 0.545 120.444 119.914 -0.024 0.000 2.250 225 V HA -0.370 3.825 4.120 0.126 0.000 0.250 225 V C 2.287 178.364 176.094 -0.028 0.000 1.060 225 V CA 2.347 64.629 62.300 -0.029 0.000 1.030 225 V CB 0.018 31.820 31.823 -0.035 0.000 0.643 225 V HN 0.644 nan 8.190 nan 0.000 0.445 226 Q N -0.215 119.569 119.800 -0.027 0.000 1.965 226 Q HA -0.125 4.291 4.340 0.126 0.000 0.200 226 Q C 0.229 176.221 176.000 -0.013 0.000 0.981 226 Q CA 2.075 57.862 55.803 -0.027 0.000 0.834 226 Q CB -1.559 27.163 28.738 -0.027 0.000 0.900 226 Q HN 0.533 nan 8.270 nan 0.000 0.426 227 P HA -0.213 nan 4.420 nan 0.000 0.214 227 P C 1.343 178.641 177.300 -0.004 0.000 1.169 227 P CA 1.348 64.455 63.100 0.011 0.000 0.908 227 P CB -0.208 31.503 31.700 0.018 0.000 0.791 228 I N -0.543 120.017 120.570 -0.017 0.000 2.113 228 I HA -0.360 3.886 4.170 0.126 0.000 0.242 228 I C 2.348 178.452 176.117 -0.020 0.000 1.057 228 I CA 2.059 63.343 61.300 -0.027 0.000 1.314 228 I CB -0.915 37.064 38.000 -0.035 0.000 1.022 228 I HN -0.059 nan 8.210 nan 0.000 0.408 229 A N 0.322 123.129 122.820 -0.021 0.000 1.972 229 A HA -0.222 4.174 4.320 0.126 0.000 0.219 229 A C 1.810 179.384 177.584 -0.017 0.000 1.169 229 A CA 1.999 54.023 52.037 -0.022 0.000 0.635 229 A CB -1.000 17.982 19.000 -0.031 0.000 0.810 229 A HN 0.589 nan 8.150 nan 0.000 0.446 230 N N -0.576 118.117 118.700 -0.012 0.000 2.434 230 N HA 0.272 5.088 4.740 0.126 0.000 0.196 230 N C 0.822 176.339 175.510 0.011 0.000 1.183 230 N CA 0.305 53.354 53.050 -0.003 0.000 0.849 230 N CB 0.010 38.498 38.487 0.001 0.000 0.992 230 N HN 0.587 nan 8.380 nan 0.000 0.460 231 G N 0.659 109.465 108.800 0.010 0.000 2.249 231 G HA2 -0.317 3.719 3.960 0.126 0.000 0.273 231 G HA3 -0.317 3.719 3.960 0.126 0.000 0.273 231 G C 0.206 175.134 174.900 0.046 0.000 1.036 231 G CA 0.286 45.400 45.100 0.023 0.000 0.824 231 G HN 0.507 nan 8.290 nan 0.000 0.504 232 A N -0.619 122.224 122.820 0.039 0.000 2.332 232 A HA 0.660 5.056 4.320 0.126 0.000 0.258 232 A C 0.014 177.644 177.584 0.076 0.000 1.087 232 A CA -0.282 51.791 52.037 0.062 0.000 0.802 232 A CB 0.523 19.547 19.000 0.041 0.000 1.042 232 A HN 1.252 nan 8.150 nan 0.000 0.489 233 F N 2.938 122.849 119.950 -0.064 0.000 2.377 233 F HA 0.438 5.040 4.527 0.125 0.000 0.360 233 F C -0.189 175.530 175.800 -0.134 0.000 1.147 233 F CA -0.316 57.630 58.000 -0.091 0.000 1.170 233 F CB 0.528 39.468 39.000 -0.100 0.000 1.339 233 F HN 0.219 nan 8.300 nan 0.000 0.552 234 V N 7.807 127.502 119.914 -0.364 0.000 2.408 234 V HA 0.165 4.360 4.120 0.126 0.000 0.267 234 V C 0.195 176.047 176.094 -0.405 0.000 1.047 234 V CA -0.557 61.568 62.300 -0.293 0.000 0.937 234 V CB 0.918 32.625 31.823 -0.194 0.000 0.999 234 V HN 0.529 nan 8.190 nan 0.000 0.472 235 L N 4.353 125.399 121.223 -0.295 0.000 2.264 235 L HA 0.380 4.796 4.340 0.126 0.000 0.289 235 L C 0.635 177.452 176.870 -0.088 0.000 1.044 235 L CA 0.170 54.887 54.840 -0.204 0.000 0.807 235 L CB 1.592 43.575 42.059 -0.126 0.000 1.192 235 L HN 0.631 nan 8.230 nan 0.000 0.425 236 S N 5.592 121.243 115.700 -0.081 0.000 2.695 236 S HA 0.475 5.020 4.470 0.126 0.000 0.275 236 S C -0.120 174.479 174.600 -0.001 0.000 1.203 236 S CA -0.653 57.528 58.200 -0.032 0.000 1.061 236 S CB -0.412 62.761 63.200 -0.047 0.000 1.152 236 S HN 0.387 nan 8.310 nan 0.000 0.495 237 I N 3.076 123.664 120.570 0.031 0.000 2.371 237 I HA 0.198 4.444 4.170 0.126 0.000 0.290 237 I C 0.452 176.591 176.117 0.036 0.000 1.028 237 I CA -0.628 60.699 61.300 0.044 0.000 1.345 237 I CB 0.873 38.918 38.000 0.075 0.000 1.407 237 I HN 0.402 nan 8.210 nan 0.000 0.501 238 D N 6.020 126.437 120.400 0.028 0.000 2.662 238 D HA 0.085 4.800 4.640 0.126 0.000 0.228 238 D C 0.125 176.439 176.300 0.024 0.000 1.093 238 D CA 0.237 54.252 54.000 0.024 0.000 1.075 238 D CB -0.025 40.786 40.800 0.019 0.000 1.122 238 D HN 0.800 nan 8.370 nan 0.000 0.475 239 T N -1.099 113.472 114.554 0.029 0.000 2.647 239 T HA 0.404 4.830 4.350 0.126 0.000 0.302 239 T C -0.560 174.166 174.700 0.043 0.000 1.389 239 T CA -0.896 61.221 62.100 0.028 0.000 1.037 239 T CB 1.007 69.885 68.868 0.016 0.000 1.755 239 T HN 0.090 nan 8.240 nan 0.000 0.467 240 D N -0.467 119.962 120.400 0.048 0.000 2.588 240 D HA 0.432 5.148 4.640 0.126 0.000 0.268 240 D C 0.866 177.234 176.300 0.113 0.000 1.176 240 D CA -1.229 52.823 54.000 0.086 0.000 1.080 240 D CB -0.013 40.835 40.800 0.080 0.000 1.186 240 D HN 0.371 nan 8.370 nan 0.000 0.619 241 F N 0.393 120.350 119.950 0.012 0.000 2.084 241 F HA -0.101 4.501 4.527 0.125 0.000 0.296 241 F C 1.674 177.474 175.800 0.000 0.000 1.111 241 F CA 1.603 59.609 58.000 0.011 0.000 1.224 241 F CB -0.110 38.897 39.000 0.012 0.000 0.991 241 F HN 0.124 nan 8.300 nan 0.000 0.471 242 D N 0.113 120.560 120.400 0.077 0.000 2.106 242 D HA -0.179 4.536 4.640 0.126 0.000 0.191 242 D C 2.398 178.635 176.300 -0.104 0.000 0.997 242 D CA 1.721 55.707 54.000 -0.024 0.000 0.834 242 D CB -1.175 39.649 40.800 0.039 0.000 0.956 242 D HN 0.431 nan 8.370 nan 0.000 0.448 243 G N -0.192 108.572 108.800 -0.060 0.000 2.509 243 G HA2 -0.210 3.826 3.960 0.126 0.000 0.218 243 G HA3 -0.210 3.826 3.960 0.126 0.000 0.218 243 G C 1.805 176.644 174.900 -0.100 0.000 1.124 243 G CA 0.781 45.842 45.100 -0.065 0.000 0.776 243 G HN 0.383 nan 8.290 nan 0.000 0.547 244 C N 0.175 119.386 119.300 -0.147 0.000 2.475 244 C HA 0.159 4.695 4.460 0.126 0.000 0.279 244 C C 2.829 177.656 174.990 -0.272 0.000 1.322 244 C CA 0.779 59.698 59.018 -0.166 0.000 1.734 244 C CB -0.504 27.140 27.740 -0.158 0.000 2.005 244 C HN 0.388 nan 8.230 nan 0.000 0.495 245 M N 0.995 120.362 119.600 -0.388 0.000 2.279 245 M HA -0.092 4.464 4.480 0.126 0.000 0.264 245 M C 2.079 178.219 176.300 -0.268 0.000 1.062 245 M CA 1.412 56.480 55.300 -0.386 0.000 1.099 245 M CB -1.471 30.896 32.600 -0.387 0.000 1.394 245 M HN 0.514 nan 8.290 nan 0.000 0.426 246 K N 0.778 121.057 120.400 -0.201 0.000 2.025 246 K HA -0.078 4.318 4.320 0.126 0.000 0.207 246 K C 1.999 178.506 176.600 -0.154 0.000 1.049 246 K CA 0.942 57.139 56.287 -0.149 0.000 0.933 246 K CB -0.044 32.395 32.500 -0.102 0.000 0.714 246 K HN 0.258 nan 8.250 nan 0.000 0.438 247 L N 1.084 122.219 121.223 -0.146 0.000 2.079 247 L HA -0.203 4.213 4.340 0.126 0.000 0.210 247 L C 2.430 179.163 176.870 -0.229 0.000 1.081 247 L CA 1.131 55.894 54.840 -0.128 0.000 0.752 247 L CB -0.452 41.572 42.059 -0.058 0.000 0.896 247 L HN 0.262 nan 8.230 nan 0.000 0.433 248 I N -0.531 119.808 120.570 -0.385 0.000 2.226 248 I HA -0.305 3.940 4.170 0.126 0.000 0.245 248 I C 2.876 178.771 176.117 -0.370 0.000 1.100 248 I CA 1.207 62.144 61.300 -0.605 0.000 1.374 248 I CB -0.398 37.197 38.000 -0.674 0.000 1.057 248 I HN 0.277 nan 8.210 nan 0.000 0.413 249 R N 1.222 121.561 120.500 -0.269 0.000 2.073 249 R HA -0.187 4.229 4.340 0.126 0.000 0.234 249 R C 2.139 178.349 176.300 -0.150 0.000 1.134 249 R CA 1.694 57.675 56.100 -0.198 0.000 0.952 249 R CB -0.068 30.135 30.300 -0.161 0.000 0.850 249 R HN 0.417 nan 8.270 nan 0.000 0.433 250 E N 0.299 120.420 120.200 -0.132 0.000 2.031 250 E HA -0.192 4.234 4.350 0.126 0.000 0.193 250 E C 2.068 178.625 176.600 -0.073 0.000 0.994 250 E CA 1.231 57.580 56.400 -0.086 0.000 0.800 250 E CB -0.086 29.575 29.700 -0.065 0.000 0.752 250 E HN 0.289 nan 8.360 nan 0.000 0.447 251 I N 1.687 122.206 120.570 -0.085 0.000 2.208 251 I HA -0.219 4.027 4.170 0.126 0.000 0.245 251 I C 2.744 178.839 176.117 -0.037 0.000 1.097 251 I CA 1.815 63.092 61.300 -0.038 0.000 1.363 251 I CB -1.809 36.187 38.000 -0.006 0.000 1.051 251 I HN 0.241 nan 8.210 nan 0.000 0.413 252 T N -1.224 113.276 114.554 -0.090 0.000 3.072 252 T HA 0.132 4.557 4.350 0.126 0.000 0.266 252 T C 1.742 176.418 174.700 -0.040 0.000 1.127 252 T CA 0.809 62.871 62.100 -0.063 0.000 1.107 252 T CB -0.168 68.631 68.868 -0.114 0.000 0.910 252 T HN 0.298 nan 8.240 nan 0.000 0.513 253 A N 1.019 123.811 122.820 -0.045 0.000 2.095 253 A HA 0.281 4.677 4.320 0.126 0.000 0.212 253 A C 2.173 179.751 177.584 -0.009 0.000 1.162 253 A CA 0.936 52.957 52.037 -0.028 0.000 0.753 253 A CB -0.278 18.699 19.000 -0.038 0.000 0.840 253 A HN 0.498 nan 8.150 nan 0.000 0.468 254 E N -0.483 119.713 120.200 -0.007 0.000 2.190 254 E HA 0.167 4.593 4.350 0.126 0.000 0.191 254 E C 0.216 176.824 176.600 0.014 0.000 0.978 254 E CA 0.593 56.995 56.400 0.003 0.000 0.839 254 E CB -0.051 29.650 29.700 0.003 0.000 0.787 254 E HN 0.490 nan 8.360 nan 0.000 0.473 255 L N 0.997 122.233 121.223 0.021 0.000 2.370 255 L HA 0.490 4.906 4.340 0.126 0.000 0.266 255 L C -2.367 174.533 176.870 0.049 0.000 1.002 255 L CA -2.575 52.286 54.840 0.035 0.000 0.818 255 L CB 2.254 44.338 42.059 0.043 0.000 1.325 255 L HN -0.159 nan 8.230 nan 0.000 0.418 256 P HA 0.310 nan 4.420 nan 0.000 0.238 256 P C -0.723 176.645 177.300 0.114 0.000 1.794 256 P CA 0.156 63.308 63.100 0.086 0.000 1.088 256 P CB -0.171 31.576 31.700 0.079 0.000 1.923 257 I N 2.754 123.397 120.570 0.122 0.000 2.330 257 I HA 0.236 4.482 4.170 0.126 0.000 0.289 257 I C 0.005 176.236 176.117 0.191 0.000 1.001 257 I CA -1.224 60.172 61.300 0.159 0.000 1.193 257 I CB 1.091 39.191 38.000 0.167 0.000 1.345 257 I HN 0.195 nan 8.210 nan 0.000 0.461 258 Y N 7.689 128.054 120.300 0.108 0.000 2.480 258 Y HA 0.260 4.885 4.550 0.126 0.000 0.341 258 Y C -0.389 175.588 175.900 0.128 0.000 1.031 258 Y CA -0.453 57.726 58.100 0.131 0.000 1.295 258 Y CB 0.741 39.273 38.460 0.120 0.000 1.162 258 Y HN 0.462 nan 8.280 nan 0.000 0.523 259 L N 7.461 128.600 121.223 -0.141 0.000 2.278 259 L HA 0.469 4.885 4.340 0.126 0.000 0.287 259 L C 0.138 176.925 176.870 -0.139 0.000 1.072 259 L CA -0.391 54.393 54.840 -0.092 0.000 0.819 259 L CB 0.170 42.118 42.059 -0.185 0.000 1.176 259 L HN 0.775 nan 8.230 nan 0.000 0.435 260 A N 5.235 128.107 122.820 0.086 0.000 2.729 260 A HA 0.056 4.452 4.320 0.126 0.000 0.291 260 A C 0.613 178.234 177.584 0.061 0.000 1.574 260 A CA 0.012 52.142 52.037 0.156 0.000 1.194 260 A CB -1.618 17.503 19.000 0.202 0.000 1.047 260 A HN 0.944 nan 8.150 nan 0.000 0.578 261 N N 1.300 119.996 118.700 -0.007 0.000 2.236 261 N HA -0.036 4.780 4.740 0.126 0.000 0.238 261 N C 1.186 176.721 175.510 0.041 0.000 1.244 261 N CA 0.461 53.502 53.050 -0.015 0.000 0.848 261 N CB 0.391 38.900 38.487 0.037 0.000 1.094 261 N HN 0.581 nan 8.380 nan 0.000 0.448 262 S N 0.666 116.382 115.700 0.028 0.000 2.315 262 S HA 0.029 4.575 4.470 0.126 0.000 0.211 262 S C 0.982 175.612 174.600 0.050 0.000 1.029 262 S CA 0.481 58.712 58.200 0.052 0.000 0.956 262 S CB 0.100 63.327 63.200 0.045 0.000 0.918 262 S HN 0.370 nan 8.310 nan 0.000 0.470 263 L N 3.560 124.799 121.223 0.027 0.000 2.697 263 L HA 0.250 4.665 4.340 0.126 0.000 0.239 263 L C 0.295 177.183 176.870 0.030 0.000 1.430 263 L CA 0.319 55.167 54.840 0.014 0.000 1.193 263 L CB -2.347 39.703 42.059 -0.014 0.000 1.516 263 L HN 0.250 nan 8.230 nan 0.000 0.439 264 N N 0.191 118.928 118.700 0.063 0.000 2.473 264 N HA 0.099 4.915 4.740 0.126 0.000 0.291 264 N C 0.984 176.557 175.510 0.104 0.000 1.083 264 N CA 0.142 53.250 53.050 0.097 0.000 0.951 264 N CB 1.793 40.367 38.487 0.145 0.000 1.164 264 N HN 0.266 nan 8.380 nan 0.000 0.480 265 S N 2.884 118.661 115.700 0.129 0.000 2.503 265 S HA 0.077 4.622 4.470 0.126 0.000 0.217 265 S C 1.909 176.620 174.600 0.186 0.000 0.999 265 S CA -0.107 58.193 58.200 0.167 0.000 0.914 265 S CB -0.112 63.207 63.200 0.198 0.000 0.782 265 S HN 0.574 nan 8.310 nan 0.000 0.520 266 L N 1.098 122.443 121.223 0.204 0.000 2.093 266 L HA -0.005 4.411 4.340 0.126 0.000 0.208 266 L C 2.968 179.871 176.870 0.055 0.000 1.085 266 L CA 1.089 56.012 54.840 0.140 0.000 0.755 266 L CB -0.464 41.681 42.059 0.144 0.000 0.904 266 L HN 0.282 nan 8.230 nan 0.000 0.435 267 R N 0.305 120.836 120.500 0.050 0.000 2.096 267 R HA -0.190 4.225 4.340 0.126 0.000 0.240 267 R C 2.247 178.506 176.300 -0.068 0.000 1.139 267 R CA 1.369 57.456 56.100 -0.022 0.000 0.952 267 R CB -0.616 29.691 30.300 0.011 0.000 0.854 267 R HN 0.317 nan 8.270 nan 0.000 0.436 268 L N 0.861 122.085 121.223 0.002 0.000 2.187 268 L HA -0.167 4.248 4.340 0.126 0.000 0.213 268 L C 2.303 179.128 176.870 -0.075 0.000 1.100 268 L CA 0.950 55.786 54.840 -0.008 0.000 0.765 268 L CB -0.451 41.673 42.059 0.109 0.000 0.904 268 L HN 0.173 nan 8.230 nan 0.000 0.437 269 E N 0.405 120.576 120.200 -0.048 0.000 2.077 269 E HA -0.147 4.279 4.350 0.126 0.000 0.193 269 E C 2.230 178.707 176.600 -0.205 0.000 0.989 269 E CA 1.376 57.737 56.400 -0.066 0.000 0.800 269 E CB -0.399 29.313 29.700 0.020 0.000 0.746 269 E HN 0.518 nan 8.360 nan 0.000 0.452 270 G N 1.238 109.878 108.800 -0.266 0.000 2.404 270 G HA2 -0.283 3.753 3.960 0.126 0.000 0.215 270 G HA3 -0.283 3.753 3.960 0.126 0.000 0.215 270 G C 1.561 176.196 174.900 -0.443 0.000 1.174 270 G CA 0.570 45.426 45.100 -0.407 0.000 0.780 270 G HN 0.245 nan 8.290 nan 0.000 0.537 271 Q N 0.629 120.159 119.800 -0.449 0.000 2.084 271 Q HA -0.141 4.274 4.340 0.126 0.000 0.202 271 Q C 2.562 178.251 176.000 -0.518 0.000 0.978 271 Q CA 1.620 57.076 55.803 -0.579 0.000 0.844 271 Q CB -0.264 28.148 28.738 -0.543 0.000 0.898 271 Q HN 0.711 nan 8.270 nan 0.000 0.426 272 K N 0.709 120.870 120.400 -0.398 0.000 2.127 272 K HA -0.191 4.205 4.320 0.126 0.000 0.208 272 K C 1.955 178.294 176.600 -0.434 0.000 1.047 272 K CA 1.927 57.967 56.287 -0.411 0.000 0.927 272 K CB -0.875 31.461 32.500 -0.273 0.000 0.716 272 K HN 0.217 nan 8.250 nan 0.000 0.450 273 T N -1.405 112.915 114.554 -0.390 0.000 2.918 273 T HA -0.065 4.361 4.350 0.126 0.000 0.271 273 T C 2.086 176.590 174.700 -0.327 0.000 1.104 273 T CA 0.987 62.867 62.100 -0.367 0.000 1.114 273 T CB -0.342 68.283 68.868 -0.403 0.000 0.855 273 T HN 0.393 nan 8.240 nan 0.000 0.518 274 A N 1.382 123.989 122.820 -0.356 0.000 1.968 274 A HA 0.461 4.856 4.320 0.126 0.000 0.217 274 A C 2.773 180.302 177.584 -0.091 0.000 1.169 274 A CA 1.397 53.335 52.037 -0.164 0.000 0.638 274 A CB -1.166 17.802 19.000 -0.052 0.000 0.812 274 A HN 0.717 nan 8.150 nan 0.000 0.446 275 A N 0.391 123.000 122.820 -0.352 0.000 1.872 275 A HA -0.033 4.363 4.320 0.126 0.000 0.214 275 A C 2.066 179.449 177.584 -0.335 0.000 1.187 275 A CA 1.357 53.105 52.037 -0.481 0.000 0.614 275 A CB -0.634 17.661 19.000 -1.176 0.000 0.826 275 A HN 0.479 nan 8.150 nan 0.000 0.442 276 I N -0.348 120.059 120.570 -0.272 0.000 2.151 276 I HA -0.326 3.919 4.170 0.126 0.000 0.243 276 I C 2.577 178.599 176.117 -0.158 0.000 1.080 276 I CA 2.081 63.316 61.300 -0.108 0.000 1.339 276 I CB -0.546 37.361 38.000 -0.155 0.000 1.039 276 I HN 0.560 nan 8.210 nan 0.000 0.409 277 E N 1.687 121.774 120.200 -0.190 0.000 2.058 277 E HA -0.231 4.194 4.350 0.126 0.000 0.194 277 E C 2.355 178.853 176.600 -0.170 0.000 0.997 277 E CA 1.434 57.715 56.400 -0.198 0.000 0.801 277 E CB -0.062 29.547 29.700 -0.151 0.000 0.746 277 E HN 0.434 nan 8.360 nan 0.000 0.450 278 I N 0.938 121.491 120.570 -0.029 0.000 2.113 278 I HA -0.372 3.874 4.170 0.126 0.000 0.242 278 I C 2.515 178.660 176.117 0.048 0.000 1.064 278 I CA 1.319 62.663 61.300 0.073 0.000 1.320 278 I CB -0.366 37.805 38.000 0.284 0.000 1.028 278 I HN 0.258 nan 8.210 nan 0.000 0.406 279 L N -0.144 121.117 121.223 0.063 0.000 1.989 279 L HA -0.293 4.122 4.340 0.126 0.000 0.211 279 L C 2.703 179.232 176.870 -0.569 0.000 1.071 279 L CA 1.621 56.449 54.840 -0.019 0.000 0.749 279 L CB -0.816 41.379 42.059 0.227 0.000 0.890 279 L HN 0.375 nan 8.230 nan 0.000 0.431 280 Q N 0.009 119.172 119.800 -1.063 0.000 2.152 280 Q HA -0.293 4.122 4.340 0.126 0.000 0.206 280 Q C 2.250 177.802 176.000 -0.746 0.000 0.985 280 Q CA 1.870 56.808 55.803 -1.440 0.000 0.863 280 Q CB -0.011 28.189 28.738 -0.898 0.000 0.904 280 Q HN 0.558 nan 8.270 nan 0.000 0.422 281 Q N -0.871 118.627 119.800 -0.503 0.000 2.124 281 Q HA -0.123 4.293 4.340 0.126 0.000 0.202 281 Q C 0.819 176.487 176.000 -0.553 0.000 0.977 281 Q CA 1.023 56.543 55.803 -0.472 0.000 0.850 281 Q CB 0.097 28.566 28.738 -0.449 0.000 0.901 281 Q HN 0.349 nan 8.270 nan 0.000 0.429 282 F N 1.081 120.809 119.950 -0.370 0.000 2.696 282 F HA 0.057 4.664 4.527 0.133 0.000 0.296 282 F C -0.004 175.658 175.800 -0.229 0.000 1.181 282 F CA -0.083 57.727 58.000 -0.317 0.000 1.411 282 F CB -0.053 38.776 39.000 -0.286 0.000 1.014 282 F HN -0.026 nan 8.300 nan 0.000 0.512 283 D N 0.303 120.598 120.400 -0.176 0.000 2.735 283 D HA -0.303 4.412 4.640 0.126 0.000 0.235 283 D C -0.482 175.860 176.300 0.071 0.000 1.175 283 D CA 0.380 54.320 54.000 -0.101 0.000 0.683 283 D CB -1.253 39.543 40.800 -0.006 0.000 1.008 283 D HN 0.485 nan 8.370 nan 0.000 0.416 284 W N -0.977 120.370 121.300 0.078 0.000 6.562 284 W HA -0.258 4.481 4.660 0.132 0.000 0.418 284 W C 0.534 177.097 176.519 0.073 0.000 1.645 284 W CA 0.464 57.861 57.345 0.087 0.000 1.086 284 W CB -1.828 27.677 29.460 0.076 0.000 2.865 284 W HN 0.363 nan 8.180 nan 0.000 1.517 285 Q N -0.263 119.655 119.800 0.196 0.000 2.356 285 Q HA 0.577 4.993 4.340 0.126 0.000 0.270 285 Q C -0.316 175.682 176.000 -0.005 0.000 1.058 285 Q CA -1.203 54.653 55.803 0.089 0.000 0.802 285 Q CB 2.805 31.563 28.738 0.034 0.000 1.303 285 Q HN -0.045 nan 8.270 nan 0.000 0.444 286 V N 3.365 123.251 119.914 -0.046 0.000 2.461 286 V HA 0.267 4.463 4.120 0.126 0.000 0.275 286 V C -2.095 173.842 176.094 -0.262 0.000 1.047 286 V CA -1.476 60.751 62.300 -0.122 0.000 0.955 286 V CB 0.580 32.345 31.823 -0.097 0.000 0.988 286 V HN 0.647 nan 8.190 nan 0.000 0.471 287 P HA 0.260 nan 4.420 nan 0.000 0.274 287 P C -0.138 177.001 177.300 -0.268 0.000 1.237 287 P CA -0.350 62.530 63.100 -0.366 0.000 0.793 287 P CB 0.784 32.302 31.700 -0.302 0.000 0.977 288 D N -0.416 119.881 120.400 -0.171 0.000 2.194 288 D HA 0.024 4.740 4.640 0.126 0.000 0.204 288 D C -0.374 175.692 176.300 -0.391 0.000 0.964 288 D CA 1.237 55.108 54.000 -0.214 0.000 0.846 288 D CB -0.029 40.754 40.800 -0.028 0.000 0.962 288 D HN 0.395 nan 8.370 nan 0.000 0.490 289 W N -0.058 121.187 121.300 -0.092 0.000 3.097 289 W HA 0.529 5.263 4.660 0.124 0.000 0.335 289 W C -1.314 175.166 176.519 -0.065 0.000 1.114 289 W CA -0.843 56.461 57.345 -0.070 0.000 1.231 289 W CB 1.366 30.811 29.460 -0.025 0.000 1.388 289 W HN -0.453 nan 8.180 nan 0.000 0.485 290 V N 4.987 124.988 119.914 0.145 0.000 2.513 290 V HA 0.483 4.679 4.120 0.126 0.000 0.299 290 V C -0.170 175.976 176.094 0.086 0.000 1.035 290 V CA -0.940 61.405 62.300 0.075 0.000 0.889 290 V CB 1.690 33.528 31.823 0.024 0.000 0.988 290 V HN 0.389 nan 8.190 nan 0.000 0.440 291 I N 5.025 125.609 120.570 0.023 0.000 2.359 291 I HA 0.367 4.613 4.170 0.126 0.000 0.284 291 I C -0.610 175.444 176.117 -0.105 0.000 1.018 291 I CA -0.555 60.743 61.300 -0.003 0.000 1.173 291 I CB 1.653 39.660 38.000 0.013 0.000 1.326 291 I HN 0.274 nan 8.210 nan 0.000 0.462 292 V N 8.541 128.388 119.914 -0.112 0.000 2.370 292 V HA 0.287 4.483 4.120 0.126 0.000 0.279 292 V C -2.243 173.779 176.094 -0.119 0.000 1.029 292 V CA -1.867 60.324 62.300 -0.183 0.000 0.870 292 V CB 1.299 33.008 31.823 -0.190 0.000 0.984 292 V HN 0.525 nan 8.190 nan 0.000 0.451 293 P HA 0.165 nan 4.420 nan 0.000 0.273 293 P C 0.734 177.921 177.300 -0.189 0.000 1.428 293 P CA 0.043 63.071 63.100 -0.120 0.000 0.995 293 P CB 0.463 32.100 31.700 -0.105 0.000 1.286 294 G N 3.241 111.977 108.800 -0.106 0.000 2.991 294 G HA2 0.123 4.158 3.960 0.126 0.000 0.262 294 G HA3 0.123 4.158 3.960 0.126 0.000 0.262 294 G C 1.312 176.147 174.900 -0.109 0.000 0.765 294 G CA 0.038 45.087 45.100 -0.085 0.000 2.051 294 G HN 0.490 nan 8.290 nan 0.000 0.602 295 G N 1.325 109.956 108.800 -0.281 0.000 2.424 295 G HA2 -0.140 3.896 3.960 0.126 0.000 0.214 295 G HA3 -0.140 3.896 3.960 0.126 0.000 0.214 295 G C 0.808 175.672 174.900 -0.061 0.000 1.202 295 G CA -0.132 44.848 45.100 -0.200 0.000 0.793 295 G HN 0.470 nan 8.290 nan 0.000 0.534 296 N N 1.153 119.811 118.700 -0.069 0.000 2.420 296 N HA 0.283 5.098 4.740 0.126 0.000 0.249 296 N C 1.198 176.726 175.510 0.029 0.000 1.033 296 N CA -0.155 52.903 53.050 0.014 0.000 0.944 296 N CB 1.904 40.420 38.487 0.049 0.000 1.113 296 N HN 0.070 nan 8.380 nan 0.000 0.502 297 L N 0.959 122.207 121.223 0.043 0.000 2.275 297 L HA -0.052 4.364 4.340 0.126 0.000 0.215 297 L C 2.291 179.218 176.870 0.095 0.000 1.119 297 L CA 0.846 55.720 54.840 0.057 0.000 0.790 297 L CB -0.339 41.747 42.059 0.044 0.000 0.919 297 L HN 0.574 nan 8.230 nan 0.000 0.443 298 G N 0.332 109.196 108.800 0.106 0.000 2.422 298 G HA2 -0.260 3.776 3.960 0.126 0.000 0.218 298 G HA3 -0.260 3.776 3.960 0.126 0.000 0.218 298 G C 1.285 176.348 174.900 0.272 0.000 1.146 298 G CA 0.878 46.081 45.100 0.172 0.000 0.769 298 G HN 0.496 nan 8.290 nan 0.000 0.547 299 N N 0.309 119.162 118.700 0.255 0.000 2.021 299 N HA -0.175 4.641 4.740 0.126 0.000 0.198 299 N C 2.182 177.933 175.510 0.402 0.000 1.041 299 N CA 1.340 54.584 53.050 0.322 0.000 0.862 299 N CB -0.199 38.335 38.487 0.078 0.000 1.048 299 N HN 0.340 nan 8.380 nan 0.000 0.427 300 I N 0.462 121.209 120.570 0.294 0.000 2.208 300 I HA -0.324 3.922 4.170 0.126 0.000 0.245 300 I C 2.347 178.692 176.117 0.381 0.000 1.097 300 I CA 1.328 62.818 61.300 0.317 0.000 1.363 300 I CB -0.141 37.968 38.000 0.181 0.000 1.051 300 I HN 0.189 nan 8.210 nan 0.000 0.413 301 Y N 1.572 122.001 120.300 0.215 0.000 2.333 301 Y HA -0.203 4.423 4.550 0.127 0.000 0.290 301 Y C 2.235 178.302 175.900 0.278 0.000 1.144 301 Y CA 1.296 59.538 58.100 0.238 0.000 1.228 301 Y CB -0.449 38.090 38.460 0.133 0.000 0.985 301 Y HN 0.236 nan 8.280 nan 0.000 0.542 302 A N -0.143 122.765 122.820 0.147 0.000 1.898 302 A HA -0.124 4.272 4.320 0.126 0.000 0.216 302 A C 2.007 179.500 177.584 -0.153 0.000 1.181 302 A CA 1.569 53.571 52.037 -0.059 0.000 0.620 302 A CB -1.337 17.670 19.000 0.012 0.000 0.819 302 A HN 0.498 nan 8.150 nan 0.000 0.442 303 F N -1.621 118.361 119.950 0.052 0.000 2.051 303 F HA -0.185 4.414 4.527 0.120 0.000 0.296 303 F C 2.279 178.102 175.800 0.038 0.000 1.122 303 F CA 2.009 60.004 58.000 -0.007 0.000 1.201 303 F CB -0.984 38.109 39.000 0.155 0.000 0.978 303 F HN 0.409 nan 8.300 nan 0.000 0.472 304 Y N 1.230 121.690 120.300 0.267 0.000 2.114 304 Y HA -0.344 4.282 4.550 0.126 0.000 0.282 304 Y C 2.524 178.449 175.900 0.041 0.000 1.165 304 Y CA 2.257 60.493 58.100 0.226 0.000 1.148 304 Y CB -0.558 37.993 38.460 0.152 0.000 0.972 304 Y HN 0.011 nan 8.280 nan 0.000 0.504 305 K N -0.331 119.986 120.400 -0.139 0.000 2.074 305 K HA -0.174 4.222 4.320 0.126 0.000 0.209 305 K C 2.290 178.739 176.600 -0.250 0.000 1.048 305 K CA 1.580 57.706 56.287 -0.269 0.000 0.926 305 K CB -0.774 31.517 32.500 -0.349 0.000 0.713 305 K HN 0.520 nan 8.250 nan 0.000 0.444 306 G N 0.137 108.783 108.800 -0.257 0.000 2.404 306 G HA2 -0.202 3.834 3.960 0.126 0.000 0.215 306 G HA3 -0.202 3.834 3.960 0.126 0.000 0.215 306 G C 1.185 175.961 174.900 -0.207 0.000 1.174 306 G CA 0.656 45.590 45.100 -0.277 0.000 0.780 306 G HN 0.233 nan 8.290 nan 0.000 0.537 307 F N 1.115 121.040 119.950 -0.041 0.000 2.113 307 F HA 0.098 4.702 4.527 0.127 0.000 0.297 307 F C 2.522 178.243 175.800 -0.131 0.000 1.103 307 F CA 1.381 59.365 58.000 -0.026 0.000 1.248 307 F CB -0.441 38.555 39.000 -0.007 0.000 0.999 307 F HN 0.031 nan 8.300 nan 0.000 0.475 308 K N 0.648 120.955 120.400 -0.155 0.000 2.160 308 K HA -0.216 4.179 4.320 0.126 0.000 0.206 308 K C 2.071 178.560 176.600 -0.185 0.000 1.047 308 K CA 1.396 57.505 56.287 -0.296 0.000 0.930 308 K CB -0.473 31.595 32.500 -0.720 0.000 0.720 308 K HN 0.315 nan 8.250 nan 0.000 0.450 309 M N -0.839 118.648 119.600 -0.187 0.000 2.200 309 M HA -0.142 4.414 4.480 0.126 0.000 0.265 309 M C 1.604 177.770 176.300 -0.223 0.000 1.066 309 M CA 1.439 56.570 55.300 -0.282 0.000 1.127 309 M CB -0.016 32.355 32.600 -0.381 0.000 1.379 309 M HN 0.244 nan 8.290 nan 0.000 0.420 310 C N 0.108 119.436 119.300 0.046 0.000 2.450 310 C HA -0.085 4.450 4.460 0.126 0.000 0.279 310 C C 2.662 177.716 174.990 0.108 0.000 1.335 310 C CA 0.879 60.028 59.018 0.218 0.000 1.749 310 C CB -1.007 26.965 27.740 0.388 0.000 1.963 310 C HN 0.646 nan 8.230 nan 0.000 0.501 311 Q N 0.987 120.819 119.800 0.052 0.000 1.994 311 Q HA -0.163 4.253 4.340 0.126 0.000 0.198 311 Q C 2.171 178.166 176.000 -0.009 0.000 0.976 311 Q CA 1.332 57.152 55.803 0.028 0.000 0.828 311 Q CB -0.159 28.582 28.738 0.006 0.000 0.894 311 Q HN 0.518 nan 8.270 nan 0.000 0.432 312 E N 0.696 120.862 120.200 -0.057 0.000 2.114 312 E HA -0.202 4.223 4.350 0.126 0.000 0.199 312 E C 1.982 178.546 176.600 -0.061 0.000 1.008 312 E CA 1.159 57.517 56.400 -0.069 0.000 0.810 312 E CB -0.243 29.390 29.700 -0.110 0.000 0.739 312 E HN 0.467 nan 8.360 nan 0.000 0.456 313 L N -0.321 120.841 121.223 -0.103 0.000 2.610 313 L HA 0.090 4.506 4.340 0.126 0.000 0.232 313 L C 1.227 178.158 176.870 0.103 0.000 1.149 313 L CA 0.408 55.225 54.840 -0.037 0.000 0.872 313 L CB -0.401 41.512 42.059 -0.244 0.000 0.992 313 L HN 0.199 nan 8.230 nan 0.000 0.447 314 G N -0.043 108.795 108.800 0.063 0.000 2.198 314 G HA2 -0.251 3.785 3.960 0.126 0.000 0.257 314 G HA3 -0.251 3.785 3.960 0.126 0.000 0.257 314 G C 0.798 175.731 174.900 0.056 0.000 1.042 314 G CA 0.140 45.279 45.100 0.066 0.000 0.791 314 G HN 0.238 nan 8.290 nan 0.000 0.502 315 L N -1.057 120.196 121.223 0.050 0.000 2.102 315 L HA 0.186 4.602 4.340 0.126 0.000 0.202 315 L C 1.877 178.755 176.870 0.014 0.000 1.076 315 L CA 2.248 57.048 54.840 -0.066 0.000 0.761 315 L CB -0.936 41.059 42.059 -0.106 0.000 0.921 315 L HN 0.578 nan 8.230 nan 0.000 0.444 316 V N -4.481 115.494 119.914 0.100 0.000 3.145 316 V HA 0.499 4.695 4.120 0.126 0.000 0.311 316 V C -0.165 175.972 176.094 0.072 0.000 1.238 316 V CA -0.699 61.675 62.300 0.123 0.000 1.066 316 V CB 1.920 33.858 31.823 0.192 0.000 1.144 316 V HN -0.018 nan 8.190 nan 0.000 0.465 317 D N -0.869 119.562 120.400 0.051 0.000 2.489 317 D HA 0.291 5.007 4.640 0.126 0.000 0.231 317 D C 0.418 176.721 176.300 0.006 0.000 1.114 317 D CA 0.153 54.167 54.000 0.025 0.000 0.842 317 D CB 0.731 41.541 40.800 0.016 0.000 1.133 317 D HN 0.468 nan 8.370 nan 0.000 0.506 318 R N 0.269 120.766 120.500 -0.005 0.000 2.950 318 R HA 0.721 5.137 4.340 0.126 0.000 0.253 318 R C -0.299 175.972 176.300 -0.049 0.000 1.168 318 R CA -0.852 55.224 56.100 -0.040 0.000 1.014 318 R CB 1.351 31.605 30.300 -0.077 0.000 1.228 318 R HN -0.032 nan 8.270 nan 0.000 0.487 319 I N -2.080 118.430 120.570 -0.101 0.000 2.828 319 I HA 0.740 4.985 4.170 0.126 0.000 0.302 319 I C -2.559 173.388 176.117 -0.283 0.000 1.101 319 I CA -2.698 58.511 61.300 -0.153 0.000 1.031 319 I CB 2.724 40.685 38.000 -0.064 0.000 1.231 319 I HN 0.273 nan 8.210 nan 0.000 0.427 320 P HA 0.392 nan 4.420 nan 0.000 0.276 320 P C -1.121 175.915 177.300 -0.441 0.000 1.244 320 P CA -0.466 62.322 63.100 -0.521 0.000 0.801 320 P CB 0.587 31.857 31.700 -0.716 0.000 1.006 321 R N 1.113 121.249 120.500 -0.607 0.000 2.531 321 R HA 0.552 4.968 4.340 0.126 0.000 0.273 321 R C 0.312 176.358 176.300 -0.423 0.000 1.070 321 R CA -0.232 55.462 56.100 -0.676 0.000 1.112 321 R CB 0.437 29.912 30.300 -1.376 0.000 1.049 321 R HN 0.509 nan 8.270 nan 0.000 0.508 322 M N 0.742 120.278 119.600 -0.107 0.000 2.727 322 M HA 0.511 5.066 4.480 0.126 0.000 0.300 322 M C -1.088 175.393 176.300 0.302 0.000 1.246 322 M CA -1.186 54.195 55.300 0.136 0.000 0.835 322 M CB 2.523 35.189 32.600 0.110 0.000 1.755 322 M HN 0.198 nan 8.290 nan 0.000 0.473 323 V N 0.592 120.650 119.914 0.240 0.000 2.623 323 V HA 0.278 4.474 4.120 0.126 0.000 0.304 323 V C -1.276 174.860 176.094 0.070 0.000 1.054 323 V CA -0.897 61.498 62.300 0.159 0.000 0.882 323 V CB 1.944 33.833 31.823 0.110 0.000 1.002 323 V HN 1.021 nan 8.190 nan 0.000 0.424 324 C N 5.898 125.228 119.300 0.050 0.000 2.225 324 C HA 0.780 5.316 4.460 0.126 0.000 0.328 324 C C 0.916 175.919 174.990 0.022 0.000 1.187 324 C CA -0.500 58.541 59.018 0.040 0.000 1.665 324 C CB -0.753 27.028 27.740 0.068 0.000 2.253 324 C HN 1.027 nan 8.230 nan 0.000 0.497 325 A N 7.208 130.029 122.820 0.001 0.000 2.310 325 A HA 0.584 4.980 4.320 0.126 0.000 0.300 325 A C -0.137 177.448 177.584 0.002 0.000 1.269 325 A CA -0.023 52.009 52.037 -0.008 0.000 0.909 325 A CB 0.290 19.277 19.000 -0.021 0.000 1.144 325 A HN 0.900 nan 8.150 nan 0.000 0.540 326 Q N 0.669 120.464 119.800 -0.007 0.000 2.297 326 Q HA 0.655 5.071 4.340 0.126 0.000 0.269 326 Q C -0.193 175.791 176.000 -0.027 0.000 1.051 326 Q CA -0.585 55.219 55.803 0.002 0.000 0.869 326 Q CB 2.066 30.812 28.738 0.014 0.000 1.346 326 Q HN 0.803 nan 8.270 nan 0.000 0.457 327 A N 0.727 123.550 122.820 0.004 0.000 2.366 327 A HA 0.600 4.996 4.320 0.126 0.000 0.272 327 A C 0.021 177.572 177.584 -0.056 0.000 1.135 327 A CA -0.097 51.924 52.037 -0.026 0.000 0.804 327 A CB 0.175 19.174 19.000 -0.001 0.000 1.064 327 A HN 0.713 nan 8.150 nan 0.000 0.499 328 A N 3.419 126.184 122.820 -0.092 0.000 2.580 328 A HA 0.291 4.686 4.320 0.126 0.000 0.244 328 A C 0.973 178.525 177.584 -0.052 0.000 1.045 328 A CA 0.721 52.692 52.037 -0.110 0.000 0.761 328 A CB -0.497 18.439 19.000 -0.106 0.000 0.962 328 A HN 1.387 nan 8.150 nan 0.000 0.512 329 N N -0.210 118.469 118.700 -0.034 0.000 2.936 329 N HA -0.290 4.526 4.740 0.126 0.000 0.236 329 N C 1.098 176.629 175.510 0.035 0.000 0.930 329 N CA 1.836 54.894 53.050 0.014 0.000 0.966 329 N CB -1.795 36.696 38.487 0.007 0.000 1.090 329 N HN 1.128 nan 8.380 nan 0.000 0.592 330 A N 0.364 123.204 122.820 0.034 0.000 1.884 330 A HA -0.182 4.213 4.320 0.126 0.000 0.219 330 A C 1.054 178.683 177.584 0.074 0.000 1.197 330 A CA 2.457 54.525 52.037 0.051 0.000 0.637 330 A CB -0.312 18.722 19.000 0.056 0.000 0.827 330 A HN 0.780 nan 8.150 nan 0.000 0.450 331 N N -3.964 114.798 118.700 0.103 0.000 3.039 331 N HA 0.431 5.247 4.740 0.126 0.000 0.257 331 N C -3.052 172.569 175.510 0.185 0.000 1.497 331 N CA -1.390 51.740 53.050 0.133 0.000 0.861 331 N CB -0.079 38.488 38.487 0.132 0.000 1.479 331 N HN -0.172 nan 8.380 nan 0.000 0.547 332 P HA 0.076 nan 4.420 nan 0.000 0.237 332 P C 1.348 178.893 177.300 0.409 0.000 1.178 332 P CA -0.064 63.220 63.100 0.307 0.000 0.766 332 P CB 0.190 32.146 31.700 0.427 0.000 0.876 333 L N -0.440 120.993 121.223 0.350 0.000 2.010 333 L HA -0.255 4.161 4.340 0.126 0.000 0.219 333 L C 2.282 179.381 176.870 0.382 0.000 1.077 333 L CA 2.015 57.071 54.840 0.360 0.000 0.773 333 L CB -1.466 40.752 42.059 0.265 0.000 0.892 333 L HN -0.029 nan 8.230 nan 0.000 0.436 334 Y N -0.600 119.811 120.300 0.186 0.000 2.114 334 Y HA -0.230 4.396 4.550 0.126 0.000 0.284 334 Y C 2.330 178.298 175.900 0.112 0.000 1.143 334 Y CA 2.060 60.252 58.100 0.154 0.000 1.135 334 Y CB -0.343 38.177 38.460 0.101 0.000 0.980 334 Y HN 0.195 nan 8.280 nan 0.000 0.499 335 L N -0.640 120.646 121.223 0.105 0.000 2.081 335 L HA -0.327 4.089 4.340 0.126 0.000 0.212 335 L C 2.544 179.296 176.870 -0.196 0.000 1.080 335 L CA 1.631 56.411 54.840 -0.101 0.000 0.754 335 L CB -0.935 41.074 42.059 -0.084 0.000 0.893 335 L HN 0.417 nan 8.230 nan 0.000 0.433 336 H N -1.552 117.524 119.070 0.009 0.000 2.387 336 H HA -0.227 4.404 4.556 0.126 0.000 0.299 336 H C 2.112 177.141 175.328 -0.499 0.000 1.090 336 H CA 2.206 58.245 56.048 -0.016 0.000 1.332 336 H CB -0.226 29.723 29.762 0.312 0.000 1.386 336 H HN 0.383 nan 8.280 nan 0.000 0.516 337 Y N 2.248 122.211 120.300 -0.561 0.000 2.109 337 Y HA -0.131 4.496 4.550 0.128 0.000 0.285 337 Y C 2.163 177.583 175.900 -0.801 0.000 1.131 337 Y CA 1.171 58.643 58.100 -1.047 0.000 1.121 337 Y CB -0.055 38.084 38.460 -0.536 0.000 0.987 337 Y HN -0.187 nan 8.280 nan 0.000 0.495 338 K N 0.773 120.693 120.400 -0.799 0.000 2.520 338 K HA -0.091 4.304 4.320 0.126 0.000 0.197 338 K C 0.809 177.051 176.600 -0.597 0.000 1.044 338 K CA 1.198 57.035 56.287 -0.750 0.000 0.938 338 K CB -0.757 31.415 32.500 -0.547 0.000 0.767 338 K HN 0.475 nan 8.250 nan 0.000 0.481 339 S N -1.041 114.323 115.700 -0.559 0.000 2.384 339 S HA 0.320 4.865 4.470 0.126 0.000 0.227 339 S C 0.727 175.115 174.600 -0.353 0.000 1.257 339 S CA -0.177 57.804 58.200 -0.364 0.000 1.249 339 S CB 0.462 63.527 63.200 -0.226 0.000 1.018 339 S HN 0.246 nan 8.310 nan 0.000 0.478 340 G N 2.078 110.569 108.800 -0.515 0.000 2.458 340 G HA2 -0.278 3.758 3.960 0.126 0.000 0.300 340 G HA3 -0.278 3.758 3.960 0.126 0.000 0.300 340 G C 0.637 175.526 174.900 -0.018 0.000 0.870 340 G CA 0.425 45.308 45.100 -0.360 0.000 0.987 340 G HN 0.865 nan 8.290 nan 0.000 0.503 341 W N -2.324 118.990 121.300 0.023 0.000 4.733 341 W HA -0.301 4.434 4.660 0.126 0.000 0.328 341 W C 1.600 178.224 176.519 0.175 0.000 1.178 341 W CA 1.297 58.718 57.345 0.127 0.000 0.813 341 W CB -1.837 27.658 29.460 0.058 0.000 2.233 341 W HN 0.638 nan 8.180 nan 0.000 1.563 342 K N -0.019 120.518 120.400 0.230 0.000 2.152 342 K HA -0.166 4.230 4.320 0.126 0.000 0.206 342 K C 0.970 177.693 176.600 0.205 0.000 1.048 342 K CA 1.719 58.111 56.287 0.175 0.000 0.933 342 K CB -0.194 32.351 32.500 0.076 0.000 0.721 342 K HN 0.006 nan 8.250 nan 0.000 0.447 343 D N -0.317 120.237 120.400 0.257 0.000 2.388 343 D HA 0.043 4.758 4.640 0.126 0.000 0.221 343 D C -0.584 175.989 176.300 0.455 0.000 1.133 343 D CA -0.063 54.098 54.000 0.268 0.000 0.831 343 D CB -0.171 40.722 40.800 0.155 0.000 0.962 343 D HN 0.010 nan 8.370 nan 0.000 0.502 344 F N 1.660 121.795 119.950 0.308 0.000 2.385 344 F HA 0.336 4.939 4.527 0.127 0.000 0.336 344 F C -0.011 175.824 175.800 0.058 0.000 1.100 344 F CA -0.518 57.550 58.000 0.113 0.000 1.116 344 F CB 0.789 39.815 39.000 0.043 0.000 1.166 344 F HN -0.413 nan 8.300 nan 0.000 0.511 345 K N 7.112 126.867 120.400 -1.075 0.000 2.426 345 K HA 0.453 4.849 4.320 0.126 0.000 0.254 345 K C -2.583 173.393 176.600 -1.040 0.000 0.936 345 K CA -1.676 54.135 56.287 -0.793 0.000 0.801 345 K CB 1.968 34.266 32.500 -0.336 0.000 1.139 345 K HN 0.423 nan 8.250 nan 0.000 0.424 364 S N 0.926 116.625 115.700 -0.002 0.000 3.612 364 S HA 0.232 4.778 4.470 0.126 0.000 0.214 364 S C 1.321 175.893 174.600 -0.046 0.000 1.178 364 S CA 0.422 58.591 58.200 -0.052 0.000 1.121 364 S CB -1.394 61.749 63.200 -0.095 0.000 1.344 364 S HN 0.579 nan 8.310 nan 0.000 0.447 365 I N 0.823 121.410 120.570 0.029 0.000 2.226 365 I HA -0.213 4.033 4.170 0.126 0.000 0.245 365 I C 1.935 178.060 176.117 0.014 0.000 1.100 365 I CA 0.957 62.292 61.300 0.058 0.000 1.374 365 I CB -0.466 37.639 38.000 0.175 0.000 1.057 365 I HN 0.236 nan 8.210 nan 0.000 0.413 366 D N 1.227 121.699 120.400 0.120 0.000 2.170 366 D HA -0.210 4.506 4.640 0.126 0.000 0.193 366 D C 2.247 178.543 176.300 -0.007 0.000 1.004 366 D CA 1.384 55.495 54.000 0.186 0.000 0.860 366 D CB -0.348 40.613 40.800 0.268 0.000 0.931 366 D HN 0.396 nan 8.370 nan 0.000 0.448 367 R N 0.865 121.169 120.500 -0.327 0.000 2.082 367 R HA -0.060 4.355 4.340 0.126 0.000 0.234 367 R C 2.428 178.699 176.300 -0.049 0.000 1.136 367 R CA 1.462 57.229 56.100 -0.554 0.000 0.935 367 R CB -0.681 29.147 30.300 -0.787 0.000 0.842 367 R HN 0.178 nan 8.270 nan 0.000 0.430 368 A N 1.366 124.165 122.820 -0.035 0.000 1.873 368 A HA -0.173 4.223 4.320 0.126 0.000 0.218 368 A C 2.523 180.040 177.584 -0.112 0.000 1.193 368 A CA 2.003 54.047 52.037 0.012 0.000 0.629 368 A CB -0.871 18.139 19.000 0.016 0.000 0.826 368 A HN 0.138 nan 8.150 nan 0.000 0.447 369 V N -1.360 118.396 119.914 -0.264 0.000 2.214 369 V HA -0.345 3.851 4.120 0.126 0.000 0.247 369 V C 2.329 178.171 176.094 -0.420 0.000 1.051 369 V CA 2.351 64.293 62.300 -0.595 0.000 1.003 369 V CB -1.326 29.928 31.823 -0.948 0.000 0.635 369 V HN 0.704 nan 8.190 nan 0.000 0.447 370 Y N 1.210 121.364 120.300 -0.244 0.000 2.172 370 Y HA -0.380 4.245 4.550 0.125 0.000 0.280 370 Y C 2.247 178.002 175.900 -0.241 0.000 1.209 370 Y CA 2.178 60.202 58.100 -0.127 0.000 1.171 370 Y CB -0.527 38.049 38.460 0.193 0.000 0.965 370 Y HN 0.191 nan 8.280 nan 0.000 0.520 371 A N 0.112 122.855 122.820 -0.129 0.000 1.832 371 A HA -0.105 4.291 4.320 0.126 0.000 0.214 371 A C 2.226 179.539 177.584 -0.452 0.000 1.204 371 A CA 1.569 53.352 52.037 -0.424 0.000 0.606 371 A CB -1.174 17.831 19.000 0.008 0.000 0.849 371 A HN 0.497 nan 8.150 nan 0.000 0.445 372 L N -0.499 120.551 121.223 -0.288 0.000 2.263 372 L HA -0.214 4.202 4.340 0.126 0.000 0.216 372 L C 2.429 179.097 176.870 -0.336 0.000 1.111 372 L CA 1.075 55.777 54.840 -0.230 0.000 0.773 372 L CB -0.431 41.554 42.059 -0.124 0.000 0.906 372 L HN 0.281 nan 8.230 nan 0.000 0.439 373 K N 0.093 120.177 120.400 -0.527 0.000 2.007 373 K HA -0.058 4.337 4.320 0.126 0.000 0.206 373 K C 2.009 178.430 176.600 -0.299 0.000 1.047 373 K CA 0.943 56.974 56.287 -0.427 0.000 0.937 373 K CB -0.196 32.029 32.500 -0.458 0.000 0.718 373 K HN 0.137 nan 8.250 nan 0.000 0.438 374 K N 0.631 120.766 120.400 -0.442 0.000 2.360 374 K HA -0.079 4.317 4.320 0.126 0.000 0.201 374 K C 1.880 178.415 176.600 -0.108 0.000 1.046 374 K CA 0.978 57.070 56.287 -0.326 0.000 0.945 374 K CB -0.376 31.795 32.500 -0.549 0.000 0.750 374 K HN 0.370 nan 8.250 nan 0.000 0.464 375 C N -1.153 118.074 119.300 -0.121 0.000 3.115 375 C HA 0.359 4.895 4.460 0.126 0.000 0.277 375 C C 0.343 175.297 174.990 -0.060 0.000 1.460 375 C CA -1.024 57.978 59.018 -0.025 0.000 1.789 375 C CB -1.778 25.993 27.740 0.052 0.000 2.674 375 C HN 0.576 nan 8.230 nan 0.000 0.582 376 N N 0.763 119.443 118.700 -0.033 0.000 2.686 376 N HA -0.123 4.693 4.740 0.126 0.000 0.261 376 N C 0.633 176.200 175.510 0.096 0.000 1.001 376 N CA 0.367 53.447 53.050 0.051 0.000 0.764 376 N CB -0.764 37.743 38.487 0.034 0.000 0.898 376 N HN 0.913 nan 8.380 nan 0.000 0.544 377 G N 0.549 109.425 108.800 0.127 0.000 2.553 377 G HA2 0.638 4.673 3.960 0.126 0.000 0.278 377 G HA3 0.638 4.673 3.960 0.126 0.000 0.278 377 G C -0.033 175.040 174.900 0.289 0.000 1.349 377 G CA -0.414 44.798 45.100 0.187 0.000 1.037 377 G HN 0.353 nan 8.290 nan 0.000 0.508 378 I N -1.308 119.359 120.570 0.162 0.000 2.802 378 I HA 0.336 4.581 4.170 0.126 0.000 0.298 378 I C -0.914 175.006 176.117 -0.328 0.000 1.176 378 I CA -0.878 60.292 61.300 -0.216 0.000 1.025 378 I CB 2.650 40.629 38.000 -0.035 0.000 1.243 378 I HN 0.139 nan 8.210 nan 0.000 0.424 379 V N 3.221 122.653 119.914 -0.803 0.000 2.555 379 V HA 0.595 4.791 4.120 0.126 0.000 0.302 379 V C -0.725 175.347 176.094 -0.037 0.000 1.038 379 V CA -0.495 61.653 62.300 -0.253 0.000 0.887 379 V CB 1.975 33.773 31.823 -0.042 0.000 0.991 379 V HN 0.734 nan 8.190 nan 0.000 0.434 380 E N 2.223 122.479 120.200 0.095 0.000 2.356 380 E HA 0.507 4.933 4.350 0.126 0.000 0.275 380 E C -1.169 175.365 176.600 -0.111 0.000 0.904 380 E CA -0.526 55.933 56.400 0.097 0.000 0.757 380 E CB 2.108 31.829 29.700 0.036 0.000 1.232 380 E HN 0.720 nan 8.360 nan 0.000 0.442 381 E N 1.018 121.009 120.200 -0.348 0.000 2.248 381 E HA 0.743 5.169 4.350 0.126 0.000 0.272 381 E C -1.141 175.343 176.600 -0.193 0.000 1.008 381 E CA -1.143 55.036 56.400 -0.368 0.000 0.856 381 E CB 1.771 31.080 29.700 -0.651 0.000 1.120 381 E HN 0.430 nan 8.360 nan 0.000 0.397 382 A N 1.837 124.567 122.820 -0.149 0.000 2.357 382 A HA 0.382 4.777 4.320 0.126 0.000 0.295 382 A C 0.006 177.527 177.584 -0.104 0.000 1.121 382 A CA -0.823 51.148 52.037 -0.109 0.000 0.742 382 A CB 0.810 19.754 19.000 -0.092 0.000 1.181 382 A HN 0.623 nan 8.150 nan 0.000 0.454 383 T N -0.317 114.180 114.554 -0.094 0.000 2.748 383 T HA 0.225 4.651 4.350 0.126 0.000 0.304 383 T C 0.978 175.633 174.700 -0.076 0.000 1.041 383 T CA 0.637 62.690 62.100 -0.078 0.000 1.033 383 T CB 0.704 69.533 68.868 -0.066 0.000 0.995 383 T HN 0.608 nan 8.240 nan 0.000 0.536 384 E N 0.183 120.344 120.200 -0.064 0.000 2.077 384 E HA -0.159 4.266 4.350 0.126 0.000 0.193 384 E C 2.074 178.641 176.600 -0.057 0.000 0.989 384 E CA 1.883 58.244 56.400 -0.064 0.000 0.800 384 E CB -0.337 29.333 29.700 -0.051 0.000 0.746 384 E HN 0.878 nan 8.360 nan 0.000 0.452 385 E N 0.168 120.342 120.200 -0.044 0.000 2.038 385 E HA -0.262 4.164 4.350 0.126 0.000 0.195 385 E C 1.957 178.536 176.600 -0.035 0.000 1.000 385 E CA 1.525 57.909 56.400 -0.027 0.000 0.803 385 E CB -0.104 29.575 29.700 -0.035 0.000 0.750 385 E HN 0.367 nan 8.360 nan 0.000 0.448 386 E N 0.215 120.377 120.200 -0.063 0.000 2.070 386 E HA -0.256 4.170 4.350 0.126 0.000 0.197 386 E C 2.325 178.866 176.600 -0.098 0.000 1.004 386 E CA 1.717 58.064 56.400 -0.088 0.000 0.805 386 E CB -0.385 29.253 29.700 -0.103 0.000 0.744 386 E HN 0.364 nan 8.360 nan 0.000 0.451 387 L N -1.026 120.133 121.223 -0.106 0.000 2.083 387 L HA -0.153 4.263 4.340 0.126 0.000 0.209 387 L C 2.215 178.986 176.870 -0.163 0.000 1.083 387 L CA 1.644 56.401 54.840 -0.138 0.000 0.752 387 L CB -0.610 41.355 42.059 -0.156 0.000 0.899 387 L HN 0.021 nan 8.230 nan 0.000 0.433 388 M N 0.316 119.835 119.600 -0.136 0.000 2.067 388 M HA -0.149 4.407 4.480 0.126 0.000 0.260 388 M C 2.054 178.202 176.300 -0.254 0.000 1.069 388 M CA 1.617 56.794 55.300 -0.205 0.000 1.117 388 M CB -1.284 31.282 32.600 -0.057 0.000 1.334 388 M HN 0.348 nan 8.290 nan 0.000 0.407 389 D N 0.836 121.223 120.400 -0.023 0.000 2.106 389 D HA -0.117 4.599 4.640 0.126 0.000 0.191 389 D C 2.029 178.334 176.300 0.008 0.000 0.997 389 D CA 1.890 55.983 54.000 0.155 0.000 0.834 389 D CB -0.361 40.593 40.800 0.257 0.000 0.956 389 D HN 0.346 nan 8.370 nan 0.000 0.448 390 A N 0.902 123.671 122.820 -0.086 0.000 1.908 390 A HA -0.224 4.172 4.320 0.126 0.000 0.218 390 A C 2.218 179.678 177.584 -0.205 0.000 1.181 390 A CA 1.967 53.926 52.037 -0.130 0.000 0.627 390 A CB -0.742 18.191 19.000 -0.111 0.000 0.818 390 A HN 0.270 nan 8.150 nan 0.000 0.445 391 M N -0.369 119.082 119.600 -0.248 0.000 2.108 391 M HA -0.199 4.357 4.480 0.126 0.000 0.261 391 M C 2.221 178.363 176.300 -0.262 0.000 1.066 391 M CA 1.913 57.037 55.300 -0.294 0.000 1.107 391 M CB -0.246 32.149 32.600 -0.342 0.000 1.356 391 M HN 0.432 nan 8.290 nan 0.000 0.406 392 A N -0.317 122.335 122.820 -0.280 0.000 1.969 392 A HA -0.193 4.203 4.320 0.126 0.000 0.218 392 A C 1.874 179.375 177.584 -0.140 0.000 1.169 392 A CA 1.611 53.562 52.037 -0.143 0.000 0.635 392 A CB -0.559 18.396 19.000 -0.074 0.000 0.810 392 A HN 0.734 nan 8.150 nan 0.000 0.445 393 Q N -0.912 118.716 119.800 -0.287 0.000 2.123 393 Q HA 0.078 4.494 4.340 0.126 0.000 0.196 393 Q C 2.436 178.321 176.000 -0.192 0.000 0.958 393 Q CA 1.018 56.544 55.803 -0.461 0.000 0.841 393 Q CB -0.269 28.012 28.738 -0.760 0.000 0.915 393 Q HN 0.640 nan 8.270 nan 0.000 0.455 394 A N 1.439 124.127 122.820 -0.220 0.000 1.898 394 A HA -0.196 4.200 4.320 0.126 0.000 0.216 394 A C 1.500 179.003 177.584 -0.134 0.000 1.181 394 A CA 1.665 53.480 52.037 -0.370 0.000 0.620 394 A CB -0.376 18.211 19.000 -0.689 0.000 0.819 394 A HN 0.202 nan 8.150 nan 0.000 0.442 395 D N 0.308 120.648 120.400 -0.101 0.000 2.144 395 D HA -0.131 4.585 4.640 0.126 0.000 0.199 395 D C 2.367 178.700 176.300 0.056 0.000 0.984 395 D CA 1.726 55.730 54.000 0.007 0.000 0.834 395 D CB -0.391 40.444 40.800 0.058 0.000 0.955 395 D HN 0.576 nan 8.370 nan 0.000 0.465 396 S N -0.358 115.375 115.700 0.055 0.000 2.469 396 S HA -0.131 4.415 4.470 0.126 0.000 0.238 396 S C 1.716 176.395 174.600 0.132 0.000 0.998 396 S CA 1.426 59.685 58.200 0.098 0.000 0.957 396 S CB -0.677 62.586 63.200 0.106 0.000 0.764 396 S HN 0.319 nan 8.310 nan 0.000 0.514 397 T N -3.232 111.412 114.554 0.149 0.000 3.223 397 T HA 0.603 5.029 4.350 0.126 0.000 0.259 397 T C 1.290 176.072 174.700 0.137 0.000 1.015 397 T CA 0.409 62.621 62.100 0.187 0.000 0.908 397 T CB -0.034 69.021 68.868 0.312 0.000 1.054 397 T HN 1.009 nan 8.240 nan 0.000 0.567 398 G N 1.112 109.962 108.800 0.083 0.000 2.238 398 G HA2 -0.200 3.835 3.960 0.126 0.000 0.217 398 G HA3 -0.200 3.835 3.960 0.126 0.000 0.217 398 G C 0.090 174.970 174.900 -0.032 0.000 0.996 398 G CA -0.050 45.076 45.100 0.043 0.000 0.632 398 G HN 0.544 nan 8.290 nan 0.000 0.503 399 M N -0.626 118.948 119.600 -0.044 0.000 2.055 399 M HA 0.666 5.222 4.480 0.126 0.000 0.279 399 M C -0.048 176.308 176.300 0.094 0.000 1.236 399 M CA 0.003 55.246 55.300 -0.095 0.000 1.074 399 M CB 0.551 33.060 32.600 -0.151 0.000 1.394 399 M HN 0.319 nan 8.290 nan 0.000 0.492 400 F N 2.287 122.177 119.950 -0.099 0.000 3.508 400 F HA 0.392 4.988 4.527 0.116 0.000 0.414 400 F C -1.182 174.617 175.800 -0.002 0.000 1.119 400 F CA -0.826 57.155 58.000 -0.031 0.000 1.383 400 F CB 0.493 39.494 39.000 0.003 0.000 2.460 400 F HN 0.393 nan 8.300 nan 0.000 0.737 401 I N 1.136 121.556 120.570 -0.251 0.000 2.822 401 I HA 0.716 4.962 4.170 0.126 0.000 0.312 401 I C 0.241 176.162 176.117 -0.326 0.000 1.011 401 I CA -0.912 60.250 61.300 -0.231 0.000 1.105 401 I CB 1.489 39.355 38.000 -0.224 0.000 1.291 401 I HN 0.477 nan 8.210 nan 0.000 0.474 402 C N 1.412 120.533 119.300 -0.298 0.000 2.595 402 C HA 0.435 4.971 4.460 0.126 0.000 0.384 402 C C -1.168 173.435 174.990 -0.645 0.000 1.289 402 C CA -0.904 57.714 59.018 -0.667 0.000 2.372 402 C CB 0.254 27.699 27.740 -0.492 0.000 2.593 402 C HN 0.707 nan 8.230 nan 0.000 0.639 403 P HA -0.079 nan 4.420 nan 0.000 0.222 403 P C 0.997 178.019 177.300 -0.464 0.000 1.147 403 P CA 1.621 64.374 63.100 -0.580 0.000 0.790 403 P CB -0.253 31.087 31.700 -0.600 0.000 0.780 404 H N -1.663 117.197 119.070 -0.349 0.000 2.389 404 H HA -0.051 4.579 4.556 0.124 0.000 0.299 404 H C 1.698 176.903 175.328 -0.205 0.000 1.081 404 H CA 1.766 57.679 56.048 -0.225 0.000 1.345 404 H CB -0.751 28.911 29.762 -0.167 0.000 1.393 404 H HN 0.057 nan 8.280 nan 0.000 0.520 405 T N -0.598 113.876 114.554 -0.134 0.000 2.915 405 T HA -0.108 4.318 4.350 0.126 0.000 0.269 405 T C 2.339 176.929 174.700 -0.184 0.000 1.071 405 T CA 0.942 62.947 62.100 -0.159 0.000 1.132 405 T CB -0.509 68.240 68.868 -0.198 0.000 0.878 405 T HN 0.616 nan 8.240 nan 0.000 0.479 406 G N 1.253 109.922 108.800 -0.219 0.000 2.418 406 G HA2 -0.170 3.866 3.960 0.126 0.000 0.217 406 G HA3 -0.170 3.866 3.960 0.126 0.000 0.217 406 G C 1.650 176.459 174.900 -0.151 0.000 1.158 406 G CA 0.791 45.763 45.100 -0.214 0.000 0.771 406 G HN 0.447 nan 8.290 nan 0.000 0.545 407 V N 1.404 121.240 119.914 -0.131 0.000 2.427 407 V HA -0.086 4.109 4.120 0.126 0.000 0.248 407 V C 3.237 179.299 176.094 -0.053 0.000 1.051 407 V CA 1.892 64.145 62.300 -0.077 0.000 1.048 407 V CB -0.706 31.104 31.823 -0.023 0.000 0.666 407 V HN 0.492 nan 8.190 nan 0.000 0.456 408 A N 0.133 122.917 122.820 -0.060 0.000 1.841 408 A HA -0.106 4.289 4.320 0.126 0.000 0.214 408 A C 2.185 179.749 177.584 -0.033 0.000 1.195 408 A CA 1.623 53.630 52.037 -0.050 0.000 0.611 408 A CB -0.602 18.357 19.000 -0.068 0.000 0.835 408 A HN 0.462 nan 8.150 nan 0.000 0.443 409 L N -0.333 120.859 121.223 -0.052 0.000 2.081 409 L HA -0.209 4.207 4.340 0.126 0.000 0.212 409 L C 2.775 179.692 176.870 0.079 0.000 1.080 409 L CA 1.760 56.605 54.840 0.008 0.000 0.754 409 L CB -1.071 40.939 42.059 -0.081 0.000 0.893 409 L HN 0.378 nan 8.230 nan 0.000 0.433 410 T N -0.028 114.533 114.554 0.012 0.000 2.652 410 T HA -0.222 4.204 4.350 0.126 0.000 0.267 410 T C 2.067 176.818 174.700 0.085 0.000 1.039 410 T CA 1.482 63.594 62.100 0.021 0.000 1.153 410 T CB -0.349 68.489 68.868 -0.050 0.000 0.863 410 T HN 0.473 nan 8.240 nan 0.000 0.428 411 A N 1.291 124.129 122.820 0.029 0.000 1.917 411 A HA -0.078 4.318 4.320 0.126 0.000 0.219 411 A C 2.260 179.855 177.584 0.020 0.000 1.182 411 A CA 1.517 53.563 52.037 0.016 0.000 0.633 411 A CB -0.858 18.133 19.000 -0.016 0.000 0.819 411 A HN 0.403 nan 8.150 nan 0.000 0.448 412 L N -1.552 119.691 121.223 0.033 0.000 2.046 412 L HA -0.066 4.349 4.340 0.126 0.000 0.208 412 L C 2.181 179.080 176.870 0.048 0.000 1.077 412 L CA 2.205 57.050 54.840 0.007 0.000 0.747 412 L CB -0.896 41.191 42.059 0.045 0.000 0.896 412 L HN 0.442 nan 8.230 nan 0.000 0.432 413 F N 0.479 120.425 119.950 -0.007 0.000 2.069 413 F HA -0.272 4.330 4.527 0.125 0.000 0.298 413 F C 2.351 178.139 175.800 -0.021 0.000 1.113 413 F CA 2.079 60.081 58.000 0.003 0.000 1.214 413 F CB -0.143 38.871 39.000 0.024 0.000 0.978 413 F HN 0.037 nan 8.300 nan 0.000 0.474 414 K N 0.339 120.910 120.400 0.284 0.000 2.057 414 K HA -0.165 4.231 4.320 0.126 0.000 0.207 414 K C 2.053 178.644 176.600 -0.015 0.000 1.049 414 K CA 1.802 58.180 56.287 0.153 0.000 0.931 414 K CB -0.497 32.086 32.500 0.138 0.000 0.714 414 K HN 0.349 nan 8.250 nan 0.000 0.440 415 L N 0.876 122.058 121.223 -0.068 0.000 2.043 415 L HA -0.232 4.184 4.340 0.126 0.000 0.212 415 L C 2.573 179.332 176.870 -0.186 0.000 1.075 415 L CA 1.195 55.937 54.840 -0.164 0.000 0.752 415 L CB -0.482 41.400 42.059 -0.296 0.000 0.891 415 L HN 0.177 nan 8.230 nan 0.000 0.432 416 R N 0.168 120.546 120.500 -0.203 0.000 2.096 416 R HA -0.125 4.290 4.340 0.126 0.000 0.235 416 R C 1.966 178.147 176.300 -0.198 0.000 1.127 416 R CA 1.323 57.296 56.100 -0.212 0.000 0.968 416 R CB -0.767 29.374 30.300 -0.264 0.000 0.861 416 R HN 0.505 nan 8.270 nan 0.000 0.440 417 N N 1.111 119.685 118.700 -0.210 0.000 2.135 417 N HA -0.120 4.696 4.740 0.126 0.000 0.186 417 N C 1.696 177.158 175.510 -0.081 0.000 1.027 417 N CA 1.086 54.044 53.050 -0.152 0.000 0.849 417 N CB -0.385 38.031 38.487 -0.118 0.000 1.002 417 N HN 0.336 nan 8.380 nan 0.000 0.425 418 Q N -0.314 119.450 119.800 -0.059 0.000 2.437 418 Q HA 0.104 4.519 4.340 0.126 0.000 0.210 418 Q C 0.750 176.729 176.000 -0.035 0.000 0.972 418 Q CA 0.739 56.524 55.803 -0.029 0.000 0.903 418 Q CB 0.008 28.739 28.738 -0.012 0.000 0.967 418 Q HN 0.498 nan 8.270 nan 0.000 0.486 419 G N 0.035 108.798 108.800 -0.062 0.000 2.148 419 G HA2 -0.290 3.745 3.960 0.126 0.000 0.254 419 G HA3 -0.290 3.745 3.960 0.126 0.000 0.254 419 G C 0.779 175.655 174.900 -0.040 0.000 0.981 419 G CA 0.330 45.399 45.100 -0.052 0.000 0.670 419 G HN 0.280 nan 8.290 nan 0.000 0.528 420 V N 0.031 119.905 119.914 -0.067 0.000 2.358 420 V HA 0.106 4.301 4.120 0.126 0.000 0.246 420 V C 1.694 177.716 176.094 -0.119 0.000 1.047 420 V CA 1.861 64.126 62.300 -0.059 0.000 1.035 420 V CB -0.134 31.626 31.823 -0.105 0.000 0.658 420 V HN 0.505 nan 8.190 nan 0.000 0.452 421 I N 0.507 120.919 120.570 -0.263 0.000 2.339 421 I HA 0.519 4.765 4.170 0.126 0.000 0.290 421 I C 0.265 176.311 176.117 -0.119 0.000 0.994 421 I CA -0.435 60.675 61.300 -0.317 0.000 1.191 421 I CB 1.371 39.024 38.000 -0.578 0.000 1.343 421 I HN 0.136 nan 8.210 nan 0.000 0.458 422 A N 9.124 131.941 122.820 -0.005 0.000 2.351 422 A HA 0.434 4.830 4.320 0.126 0.000 0.257 422 A C -1.446 176.146 177.584 0.014 0.000 1.087 422 A CA -1.257 50.790 52.037 0.016 0.000 0.798 422 A CB -0.077 18.958 19.000 0.057 0.000 1.033 422 A HN 0.600 nan 8.150 nan 0.000 0.488 423 P HA -0.120 nan 4.420 nan 0.000 0.223 423 P C 0.913 178.240 177.300 0.044 0.000 1.144 423 P CA 1.889 64.996 63.100 0.010 0.000 0.783 423 P CB -0.096 31.602 31.700 -0.003 0.000 0.771 424 T N -5.374 109.214 114.554 0.056 0.000 3.092 424 T HA 0.141 4.567 4.350 0.126 0.000 0.258 424 T C 0.309 175.065 174.700 0.094 0.000 1.031 424 T CA -0.451 61.693 62.100 0.073 0.000 0.925 424 T CB -0.420 68.483 68.868 0.058 0.000 1.036 424 T HN -0.133 nan 8.240 nan 0.000 0.544 425 D N 2.869 123.336 120.400 0.111 0.000 2.390 425 D HA 0.126 4.842 4.640 0.126 0.000 0.249 425 D C 0.237 176.637 176.300 0.167 0.000 1.144 425 D CA -0.130 53.962 54.000 0.153 0.000 0.880 425 D CB 0.778 41.727 40.800 0.247 0.000 1.182 425 D HN 0.290 nan 8.370 nan 0.000 0.451 426 R N 1.852 122.424 120.500 0.119 0.000 2.357 426 R HA 0.151 4.567 4.340 0.126 0.000 0.330 426 R C -0.789 175.593 176.300 0.137 0.000 1.102 426 R CA 0.158 56.315 56.100 0.095 0.000 0.974 426 R CB -0.093 30.128 30.300 -0.130 0.000 1.002 426 R HN 0.235 nan 8.270 nan 0.000 0.463 427 T N 3.752 118.468 114.554 0.269 0.000 2.824 427 T HA 0.337 4.763 4.350 0.126 0.000 0.282 427 T C -0.885 174.023 174.700 0.347 0.000 0.993 427 T CA -0.544 61.721 62.100 0.276 0.000 0.967 427 T CB 1.870 70.878 68.868 0.233 0.000 0.960 427 T HN 0.240 nan 8.240 nan 0.000 0.441 428 V N 3.828 123.902 119.914 0.265 0.000 2.409 428 V HA 0.457 4.653 4.120 0.126 0.000 0.291 428 V C -0.133 176.048 176.094 0.145 0.000 1.020 428 V CA -0.758 61.707 62.300 0.275 0.000 0.848 428 V CB 1.732 33.709 31.823 0.257 0.000 0.990 428 V HN 0.695 nan 8.190 nan 0.000 0.430 429 V N 5.710 125.693 119.914 0.115 0.000 2.472 429 V HA 0.431 4.627 4.120 0.126 0.000 0.290 429 V C -0.026 176.042 176.094 -0.043 0.000 1.037 429 V CA -0.534 61.772 62.300 0.009 0.000 0.908 429 V CB 2.040 33.855 31.823 -0.014 0.000 0.985 429 V HN 0.616 nan 8.190 nan 0.000 0.454 430 V N 3.913 123.752 119.914 -0.126 0.000 2.394 430 V HA 0.367 4.562 4.120 0.126 0.000 0.282 430 V C 0.368 176.380 176.094 -0.136 0.000 1.031 430 V CA -0.155 62.059 62.300 -0.144 0.000 0.881 430 V CB 1.674 33.321 31.823 -0.294 0.000 0.982 430 V HN 0.869 nan 8.190 nan 0.000 0.451 431 S N 2.915 118.550 115.700 -0.108 0.000 2.422 431 S HA 0.275 4.821 4.470 0.126 0.000 0.308 431 S C 1.183 175.783 174.600 0.001 0.000 1.097 431 S CA 0.029 58.172 58.200 -0.095 0.000 1.099 431 S CB 1.100 64.203 63.200 -0.162 0.000 0.976 431 S HN 0.998 nan 8.310 nan 0.000 0.471 432 T N 2.267 116.818 114.554 -0.005 0.000 3.054 432 T HA 0.484 4.909 4.350 0.126 0.000 0.259 432 T C 0.531 175.357 174.700 0.209 0.000 1.092 432 T CA 0.340 62.478 62.100 0.064 0.000 1.121 432 T CB 0.055 68.859 68.868 -0.106 0.000 0.912 432 T HN 0.733 nan 8.240 nan 0.000 0.489 433 A N 0.666 123.619 122.820 0.222 0.000 2.475 433 A HA 0.585 4.980 4.320 0.126 0.000 0.301 433 A C -0.867 176.925 177.584 0.346 0.000 1.059 433 A CA -0.831 51.405 52.037 0.332 0.000 0.710 433 A CB 0.899 20.189 19.000 0.484 0.000 1.288 433 A HN 0.413 nan 8.150 nan 0.000 0.408 434 H N 0.952 120.174 119.070 0.254 0.000 2.848 434 H HA 0.205 4.820 4.556 0.098 0.000 0.341 434 H C 1.559 177.048 175.328 0.269 0.000 1.060 434 H CA 1.151 57.333 56.048 0.224 0.000 1.444 434 H CB 1.447 31.307 29.762 0.164 0.000 1.446 434 H HN 0.754 nan 8.280 nan 0.000 0.583 435 G N 4.523 113.709 108.800 0.643 0.000 2.470 435 G HA2 -0.174 3.862 3.960 0.126 0.000 0.220 435 G HA3 -0.174 3.862 3.960 0.126 0.000 0.220 435 G C 1.817 176.955 174.900 0.397 0.000 1.121 435 G CA 0.267 45.584 45.100 0.361 0.000 0.766 435 G HN 0.654 nan 8.290 nan 0.000 0.553 436 L N -0.358 121.152 121.223 0.478 0.000 2.349 436 L HA -0.027 4.388 4.340 0.126 0.000 0.220 436 L C 2.349 179.234 176.870 0.024 0.000 1.130 436 L CA 0.899 55.856 54.840 0.196 0.000 0.791 436 L CB -0.073 41.877 42.059 -0.181 0.000 0.918 436 L HN 0.182 nan 8.230 nan 0.000 0.444 437 K N -0.615 119.724 120.400 -0.102 0.000 2.458 437 K HA 0.077 4.473 4.320 0.126 0.000 0.194 437 K C 0.037 176.182 176.600 -0.757 0.000 1.024 437 K CA 0.335 56.355 56.287 -0.446 0.000 1.108 437 K CB 0.251 32.364 32.500 -0.645 0.000 0.846 437 K HN 0.198 nan 8.250 nan 0.000 0.518 438 F N -0.462 119.482 119.950 -0.010 0.000 2.811 438 F HA 0.026 4.625 4.527 0.120 0.000 0.342 438 F C 1.790 177.561 175.800 -0.048 0.000 1.203 438 F CA -0.441 57.526 58.000 -0.054 0.000 1.173 438 F CB 0.266 39.196 39.000 -0.117 0.000 1.094 438 F HN -0.035 nan 8.300 nan 0.000 0.510 439 T N -2.222 112.408 114.554 0.126 0.000 2.652 439 T HA -0.312 4.114 4.350 0.126 0.000 0.267 439 T C 1.978 176.759 174.700 0.134 0.000 1.039 439 T CA 1.938 64.137 62.100 0.164 0.000 1.153 439 T CB -0.281 68.697 68.868 0.183 0.000 0.863 439 T HN 0.223 nan 8.240 nan 0.000 0.428 440 Q N 1.165 121.022 119.800 0.095 0.000 2.217 440 Q HA -0.108 4.308 4.340 0.126 0.000 0.209 440 Q C 2.456 178.513 176.000 0.096 0.000 0.988 440 Q CA 1.923 57.776 55.803 0.083 0.000 0.878 440 Q CB -0.998 27.773 28.738 0.054 0.000 0.909 440 Q HN 0.647 nan 8.270 nan 0.000 0.424 441 S N -0.751 115.013 115.700 0.106 0.000 2.356 441 S HA -0.148 4.397 4.470 0.126 0.000 0.223 441 S C 1.600 176.260 174.600 0.100 0.000 1.032 441 S CA 1.480 59.733 58.200 0.088 0.000 1.005 441 S CB -0.065 63.181 63.200 0.077 0.000 0.867 441 S HN 0.469 nan 8.310 nan 0.000 0.449 442 K N 0.531 121.000 120.400 0.115 0.000 2.062 442 K HA 0.072 4.468 4.320 0.126 0.000 0.205 442 K C 2.071 178.857 176.600 0.310 0.000 1.051 442 K CA 1.398 57.807 56.287 0.203 0.000 0.941 442 K CB -0.333 32.300 32.500 0.222 0.000 0.719 442 K HN 0.401 nan 8.250 nan 0.000 0.440 443 I N 1.898 122.603 120.570 0.226 0.000 2.151 443 I HA -0.318 3.927 4.170 0.126 0.000 0.243 443 I C 1.662 177.877 176.117 0.164 0.000 1.080 443 I CA 1.346 62.764 61.300 0.195 0.000 1.339 443 I CB -0.397 37.683 38.000 0.133 0.000 1.039 443 I HN 0.170 nan 8.210 nan 0.000 0.409 444 D N -0.136 120.339 120.400 0.124 0.000 2.144 444 D HA -0.219 4.497 4.640 0.126 0.000 0.200 444 D C 1.920 178.259 176.300 0.065 0.000 0.978 444 D CA 1.297 55.344 54.000 0.078 0.000 0.833 444 D CB -0.382 40.455 40.800 0.060 0.000 0.961 444 D HN 0.405 nan 8.370 nan 0.000 0.470 445 Y N 0.945 121.218 120.300 -0.046 0.000 2.163 445 Y HA -0.198 4.429 4.550 0.129 0.000 0.288 445 Y C 1.903 177.690 175.900 -0.189 0.000 1.136 445 Y CA 1.769 59.776 58.100 -0.155 0.000 1.147 445 Y CB -0.297 38.004 38.460 -0.264 0.000 0.987 445 Y HN 0.084 nan 8.280 nan 0.000 0.509 446 H N -1.075 118.151 119.070 0.260 0.000 2.563 446 H HA 0.052 4.683 4.556 0.125 0.000 0.272 446 H C 1.444 176.802 175.328 0.051 0.000 1.005 446 H CA 0.888 57.038 56.048 0.169 0.000 1.171 446 H CB -0.027 29.858 29.762 0.206 0.000 1.351 446 H HN 0.299 nan 8.280 nan 0.000 0.602 447 S N -0.961 114.784 115.700 0.076 0.000 2.650 447 S HA 0.095 4.641 4.470 0.126 0.000 0.240 447 S C 0.249 174.830 174.600 -0.032 0.000 1.007 447 S CA -0.559 57.663 58.200 0.036 0.000 0.984 447 S CB 0.058 63.288 63.200 0.051 0.000 0.910 447 S HN 0.305 nan 8.310 nan 0.000 0.509 448 N N 1.225 119.861 118.700 -0.107 0.000 2.747 448 N HA -0.164 4.652 4.740 0.126 0.000 0.249 448 N C 0.177 175.623 175.510 -0.107 0.000 1.107 448 N CA 0.940 53.898 53.050 -0.153 0.000 0.707 448 N CB -1.578 36.836 38.487 -0.121 0.000 1.054 448 N HN 0.774 nan 8.380 nan 0.000 0.555 449 A N -0.338 122.435 122.820 -0.078 0.000 2.713 449 A HA 0.492 4.888 4.320 0.126 0.000 0.296 449 A C 0.294 177.854 177.584 -0.041 0.000 1.255 449 A CA -0.330 51.678 52.037 -0.048 0.000 0.955 449 A CB 0.249 19.238 19.000 -0.020 0.000 1.149 449 A HN 0.294 nan 8.150 nan 0.000 0.538 450 I N 1.600 122.131 120.570 -0.064 0.000 2.330 450 I HA 0.279 4.525 4.170 0.126 0.000 0.289 450 I C -2.460 173.625 176.117 -0.054 0.000 1.001 450 I CA -2.254 59.021 61.300 -0.043 0.000 1.193 450 I CB 2.009 39.992 38.000 -0.028 0.000 1.345 450 I HN 0.098 nan 8.210 nan 0.000 0.461 451 P HA 0.134 nan 4.420 nan 0.000 0.271 451 P C -0.920 176.356 177.300 -0.040 0.000 1.220 451 P CA 0.150 63.227 63.100 -0.038 0.000 0.768 451 P CB 0.289 31.973 31.700 -0.027 0.000 0.848 452 D N 0.799 121.172 120.400 -0.046 0.000 2.737 452 D HA -0.169 4.547 4.640 0.126 0.000 0.243 452 D C -0.278 175.991 176.300 -0.053 0.000 1.109 452 D CA 1.109 55.081 54.000 -0.046 0.000 0.702 452 D CB -1.322 39.456 40.800 -0.035 0.000 1.068 452 D HN 0.428 nan 8.370 nan 0.000 0.432 453 M N -1.179 118.378 119.600 -0.072 0.000 2.449 453 M HA 0.517 5.072 4.480 0.126 0.000 0.291 453 M C -0.230 175.990 176.300 -0.133 0.000 1.148 453 M CA -0.305 54.944 55.300 -0.085 0.000 0.925 453 M CB 1.599 34.160 32.600 -0.065 0.000 1.767 453 M HN -0.092 nan 8.290 nan 0.000 0.503 454 A N 1.319 124.048 122.820 -0.153 0.000 1.975 454 A HA 0.207 4.603 4.320 0.126 0.000 0.215 454 A C 0.675 178.077 177.584 -0.303 0.000 1.170 454 A CA 1.096 53.016 52.037 -0.195 0.000 0.656 454 A CB -0.592 18.300 19.000 -0.180 0.000 0.821 454 A HN 1.251 nan 8.150 nan 0.000 0.449 455 C N -0.652 118.399 119.300 -0.414 0.000 4.058 455 C HA -0.116 4.419 4.460 0.126 0.000 0.307 455 C C 1.497 176.189 174.990 -0.497 0.000 1.247 455 C CA 0.467 58.999 59.018 -0.809 0.000 2.165 455 C CB -3.012 24.198 27.740 -0.885 0.000 1.350 455 C HN 0.722 nan 8.230 nan 0.000 0.648 456 R N -0.150 120.066 120.500 -0.473 0.000 2.120 456 R HA -0.061 4.354 4.340 0.126 0.000 0.234 456 R C 0.884 176.828 176.300 -0.594 0.000 1.123 456 R CA 1.582 57.287 56.100 -0.658 0.000 0.975 456 R CB -0.099 29.417 30.300 -1.307 0.000 0.866 456 R HN 0.741 nan 8.270 nan 0.000 0.446 457 F N 0.861 120.900 119.950 0.149 0.000 2.837 457 F HA 0.171 4.775 4.527 0.127 0.000 0.298 457 F C 0.523 176.503 175.800 0.301 0.000 1.161 457 F CA -0.882 57.258 58.000 0.234 0.000 1.353 457 F CB 0.234 39.391 39.000 0.262 0.000 0.951 457 F HN -0.149 nan 8.300 nan 0.000 0.508 458 S N -0.239 115.573 115.700 0.188 0.000 2.562 458 S HA 0.060 4.606 4.470 0.126 0.000 0.281 458 S C 0.178 174.984 174.600 0.344 0.000 1.333 458 S CA -0.579 57.772 58.200 0.252 0.000 1.052 458 S CB 1.032 64.228 63.200 -0.006 0.000 0.884 458 S HN 0.370 nan 8.310 nan 0.000 0.506 459 N N 2.739 121.706 118.700 0.446 0.000 2.735 459 N HA 0.346 5.162 4.740 0.126 0.000 0.312 459 N C -2.586 172.999 175.510 0.125 0.000 1.843 459 N CA -1.915 51.269 53.050 0.223 0.000 0.945 459 N CB 0.314 38.880 38.487 0.132 0.000 1.299 459 N HN 0.543 nan 8.380 nan 0.000 0.489 460 P HA 0.314 nan 4.420 nan 0.000 0.274 460 P C -2.548 174.767 177.300 0.025 0.000 1.237 460 P CA -0.838 62.303 63.100 0.069 0.000 0.793 460 P CB -0.015 31.718 31.700 0.055 0.000 0.977 461 P HA 0.092 nan 4.420 nan 0.000 0.269 461 P C -0.512 176.778 177.300 -0.017 0.000 1.209 461 P CA 0.047 63.136 63.100 -0.018 0.000 0.776 461 P CB 0.310 32.001 31.700 -0.015 0.000 0.876 462 V N 3.087 122.981 119.914 -0.034 0.000 2.427 462 V HA 0.181 4.377 4.120 0.126 0.000 0.286 462 V C 0.195 176.272 176.094 -0.028 0.000 1.034 462 V CA -0.481 61.801 62.300 -0.030 0.000 0.893 462 V CB 1.381 33.178 31.823 -0.043 0.000 0.982 462 V HN 0.484 nan 8.190 nan 0.000 0.452 463 D N 3.021 123.410 120.400 -0.018 0.000 2.264 463 D HA 0.547 5.263 4.640 0.126 0.000 0.250 463 D C -0.507 175.784 176.300 -0.016 0.000 1.113 463 D CA 0.222 54.214 54.000 -0.015 0.000 0.871 463 D CB 2.154 42.948 40.800 -0.009 0.000 1.167 463 D HN 0.332 nan 8.370 nan 0.000 0.447 464 V N 2.210 122.115 119.914 -0.015 0.000 3.048 464 V HA 0.214 4.410 4.120 0.126 0.000 0.303 464 V C -0.950 175.139 176.094 -0.008 0.000 1.214 464 V CA -0.903 61.388 62.300 -0.014 0.000 0.984 464 V CB 2.430 34.239 31.823 -0.024 0.000 1.054 464 V HN 0.326 nan 8.190 nan 0.000 0.430 465 K N 2.803 123.201 120.400 -0.003 0.000 2.149 465 K HA 0.484 4.880 4.320 0.126 0.000 0.245 465 K C 0.289 176.895 176.600 0.010 0.000 1.024 465 K CA 0.296 56.585 56.287 0.004 0.000 0.899 465 K CB 0.983 33.487 32.500 0.007 0.000 1.038 465 K HN 0.912 nan 8.250 nan 0.000 0.496 466 A N 2.048 124.879 122.820 0.017 0.000 3.091 466 A HA 0.087 4.483 4.320 0.126 0.000 0.264 466 A C -0.480 177.131 177.584 0.045 0.000 1.673 466 A CA -0.145 51.909 52.037 0.028 0.000 1.362 466 A CB -0.699 18.316 19.000 0.024 0.000 1.137 466 A HN 0.546 nan 8.150 nan 0.000 0.617 467 D N -0.291 120.139 120.400 0.050 0.000 2.757 467 D HA 0.354 5.070 4.640 0.126 0.000 0.249 467 D C 0.449 176.811 176.300 0.104 0.000 1.168 467 D CA -0.662 53.386 54.000 0.079 0.000 0.870 467 D CB 0.636 41.468 40.800 0.053 0.000 1.411 467 D HN 0.140 nan 8.370 nan 0.000 0.525 468 F N 3.484 123.436 119.950 0.003 0.000 2.091 468 F HA -0.008 4.594 4.527 0.126 0.000 0.299 468 F C 1.861 177.665 175.800 0.006 0.000 1.103 468 F CA 2.432 60.434 58.000 0.004 0.000 1.228 468 F CB -0.203 38.799 39.000 0.004 0.000 0.984 468 F HN 0.494 nan 8.300 nan 0.000 0.477 469 G N -0.309 108.501 108.800 0.015 0.000 2.433 469 G HA2 -0.237 3.798 3.960 0.126 0.000 0.216 469 G HA3 -0.237 3.798 3.960 0.126 0.000 0.216 469 G C 1.854 176.676 174.900 -0.131 0.000 1.186 469 G CA 1.013 46.054 45.100 -0.100 0.000 0.779 469 G HN 0.659 nan 8.290 nan 0.000 0.543 470 A N 0.145 122.932 122.820 -0.055 0.000 1.884 470 A HA -0.096 4.300 4.320 0.126 0.000 0.219 470 A C 2.625 180.157 177.584 -0.086 0.000 1.197 470 A CA 2.423 54.430 52.037 -0.050 0.000 0.637 470 A CB -0.901 18.088 19.000 -0.018 0.000 0.827 470 A HN 0.348 nan 8.150 nan 0.000 0.450 471 V N -0.276 119.568 119.914 -0.116 0.000 2.427 471 V HA -0.250 3.946 4.120 0.126 0.000 0.248 471 V C 2.660 178.637 176.094 -0.195 0.000 1.051 471 V CA 1.855 64.077 62.300 -0.130 0.000 1.048 471 V CB -0.640 31.121 31.823 -0.102 0.000 0.666 471 V HN 0.506 nan 8.190 nan 0.000 0.456 472 M N -0.372 119.017 119.600 -0.352 0.000 2.159 472 M HA -0.141 4.415 4.480 0.126 0.000 0.263 472 M C 1.973 178.165 176.300 -0.179 0.000 1.063 472 M CA 1.586 56.672 55.300 -0.358 0.000 1.110 472 M CB -1.248 30.976 32.600 -0.627 0.000 1.374 472 M HN 0.364 nan 8.290 nan 0.000 0.411 473 D N 0.651 120.966 120.400 -0.140 0.000 2.088 473 D HA -0.140 4.576 4.640 0.126 0.000 0.191 473 D C 2.105 178.381 176.300 -0.040 0.000 0.992 473 D CA 1.967 55.924 54.000 -0.071 0.000 0.831 473 D CB -0.778 39.992 40.800 -0.051 0.000 0.973 473 D HN 0.333 nan 8.370 nan 0.000 0.447 474 V N -0.287 119.604 119.914 -0.039 0.000 2.380 474 V HA -0.240 3.955 4.120 0.126 0.000 0.251 474 V C 2.509 178.618 176.094 0.025 0.000 1.063 474 V CA 1.427 63.721 62.300 -0.010 0.000 1.055 474 V CB -1.100 30.707 31.823 -0.027 0.000 0.657 474 V HN 0.148 nan 8.190 nan 0.000 0.455 475 L N -0.804 120.420 121.223 0.003 0.000 2.093 475 L HA -0.072 4.344 4.340 0.126 0.000 0.208 475 L C 2.962 179.881 176.870 0.083 0.000 1.085 475 L CA 1.495 56.371 54.840 0.060 0.000 0.755 475 L CB -0.706 41.361 42.059 0.013 0.000 0.904 475 L HN 0.265 nan 8.230 nan 0.000 0.435 476 K N 0.567 120.979 120.400 0.020 0.000 2.000 476 K HA -0.205 4.191 4.320 0.126 0.000 0.218 476 K C 2.357 178.971 176.600 0.024 0.000 1.053 476 K CA 2.105 58.397 56.287 0.009 0.000 0.946 476 K CB -0.966 31.527 32.500 -0.012 0.000 0.723 476 K HN 0.442 nan 8.250 nan 0.000 0.446 477 S N 0.556 116.277 115.700 0.036 0.000 2.343 477 S HA -0.229 4.316 4.470 0.126 0.000 0.219 477 S C 2.194 176.832 174.600 0.063 0.000 1.033 477 S CA 1.344 59.567 58.200 0.039 0.000 1.014 477 S CB -1.151 62.074 63.200 0.041 0.000 0.915 477 S HN 0.360 nan 8.310 nan 0.000 0.435 478 Y N 2.912 123.206 120.300 -0.009 0.000 2.062 478 Y HA -0.100 4.526 4.550 0.125 0.000 0.276 478 Y C 1.116 177.014 175.900 -0.003 0.000 1.189 478 Y CA 1.226 59.325 58.100 -0.002 0.000 1.130 478 Y CB -0.709 37.749 38.460 -0.002 0.000 0.959 478 Y HN 0.252 nan 8.280 nan 0.000 0.499 479 L N 0.000 121.171 121.223 -0.086 0.000 2.949 479 L HA 0.000 4.416 4.340 0.126 0.000 0.249 479 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 479 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 479 L HN 0.000 nan 8.230 nan 0.000 0.502