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 1w8d_1_A DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAXLPP NSFQGKVAFI TGGGTGLGKG XTTLLSSLGA DATA SEQUENCE QCVIASRKXD VLKATAEQIS SQTGNKVHAI QCDVRDPDXV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAXSKSL AAEWGKYGXR DATA SEQUENCE FNVIQPGPIK TXXXXXXLDP TGTFEKEXIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.532 175.510 0.036 0.000 1.280 35 N CA 0.000 53.067 53.050 0.028 0.000 0.885 35 N CB 0.000 38.502 38.487 0.025 0.000 1.341 36 T N -0.800 113.778 114.554 0.040 0.000 2.857 36 T HA -0.041 4.309 4.350 0.001 0.000 0.266 36 T C 1.949 176.685 174.700 0.060 0.000 1.048 36 T CA 2.196 64.326 62.100 0.050 0.000 1.139 36 T CB -0.736 68.164 68.868 0.052 0.000 0.874 36 T HN 0.614 nan 8.240 nan 0.000 0.455 37 E N 1.053 121.282 120.200 0.050 0.000 2.150 37 E HA 0.135 4.485 4.350 0.001 0.000 0.193 37 E C 2.212 178.839 176.600 0.043 0.000 0.985 37 E CA 1.319 57.749 56.400 0.050 0.000 0.814 37 E CB -0.898 28.824 29.700 0.036 0.000 0.752 37 E HN 0.617 nan 8.360 nan 0.000 0.466 38 A N -0.192 122.649 122.820 0.035 0.000 1.970 38 A HA 0.253 4.574 4.320 0.001 0.000 0.216 38 A C 2.410 180.018 177.584 0.040 0.000 1.170 38 A CA 1.117 53.169 52.037 0.024 0.000 0.645 38 A CB -0.180 18.831 19.000 0.018 0.000 0.816 38 A HN 0.428 nan 8.150 nan 0.000 0.447 39 L N -0.976 120.292 121.223 0.075 0.000 2.072 39 L HA -0.195 4.146 4.340 0.001 0.000 0.205 39 L C 2.822 179.767 176.870 0.125 0.000 1.079 39 L CA 1.409 56.333 54.840 0.140 0.000 0.752 39 L CB -0.252 41.855 42.059 0.080 0.000 0.906 39 L HN 0.443 nan 8.230 nan 0.000 0.436 40 Q N -1.653 118.195 119.800 0.079 0.000 2.137 40 Q HA -0.157 4.184 4.340 0.001 0.000 0.198 40 Q C 2.414 178.469 176.000 0.093 0.000 0.960 40 Q CA 1.445 57.315 55.803 0.111 0.000 0.847 40 Q CB -0.054 28.827 28.738 0.238 0.000 0.915 40 Q HN 0.344 nan 8.270 nan 0.000 0.448 41 S N 0.650 116.382 115.700 0.053 0.000 2.368 41 S HA -0.199 4.272 4.470 0.001 0.000 0.225 41 S C 1.867 176.428 174.600 -0.065 0.000 1.030 41 S CA 1.429 59.637 58.200 0.014 0.000 0.999 41 S CB 0.000 63.201 63.200 0.001 0.000 0.844 41 S HN 0.214 nan 8.310 nan 0.000 0.459 42 K N -0.913 119.400 120.400 -0.146 0.000 2.031 42 K HA 0.018 4.338 4.320 0.001 0.000 0.205 42 K C 1.488 177.768 176.600 -0.533 0.000 1.049 42 K CA 1.649 57.698 56.287 -0.396 0.000 0.939 42 K CB -0.187 31.952 32.500 -0.601 0.000 0.717 42 K HN 0.464 nan 8.250 nan 0.000 0.438 43 F N -1.218 118.597 119.950 -0.225 0.000 2.582 43 F HA 0.149 4.676 4.527 0.001 0.000 0.290 43 F C 0.821 176.421 175.800 -0.334 0.000 1.115 43 F CA 0.159 57.953 58.000 -0.343 0.000 1.445 43 F CB 0.398 39.101 39.000 -0.495 0.000 1.126 43 F HN -0.109 nan 8.300 nan 0.000 0.574 44 F N -0.482 119.541 119.950 0.122 0.000 2.819 44 F HA 0.224 4.752 4.527 0.001 0.000 0.294 44 F C 1.005 176.815 175.800 0.017 0.000 1.166 44 F CA -0.606 57.429 58.000 0.058 0.000 1.374 44 F CB -0.008 39.015 39.000 0.038 0.000 0.956 44 F HN -0.286 nan 8.300 nan 0.000 0.509 45 S N 3.218 118.985 115.700 0.112 0.000 2.516 45 S HA 0.145 4.616 4.470 0.001 0.000 0.282 45 S C -1.939 172.699 174.600 0.065 0.000 1.286 45 S CA -1.350 56.881 58.200 0.053 0.000 1.066 45 S CB 0.238 63.426 63.200 -0.022 0.000 0.884 45 S HN 0.050 nan 8.310 nan 0.000 0.491 46 P HA 0.141 nan 4.420 nan 0.000 0.271 46 P C -0.857 176.470 177.300 0.046 0.000 1.226 46 P CA -0.206 62.929 63.100 0.060 0.000 0.765 46 P CB 0.333 32.066 31.700 0.054 0.000 0.835 47 L N 4.123 125.377 121.223 0.052 0.000 2.353 47 L HA 0.185 4.526 4.340 0.001 0.000 0.269 47 L C 0.654 177.549 176.870 0.041 0.000 1.085 47 L CA -0.128 54.735 54.840 0.038 0.000 0.938 47 L CB 0.260 42.338 42.059 0.032 0.000 1.312 47 L HN 0.355 nan 8.230 nan 0.000 0.429 48 Q N 4.083 123.904 119.800 0.036 0.000 3.247 48 Q HA 0.132 4.473 4.340 0.001 0.000 0.326 48 Q C -0.949 175.067 176.000 0.026 0.000 1.402 48 Q CA -0.094 55.730 55.803 0.035 0.000 0.994 48 Q CB 0.199 28.956 28.738 0.033 0.000 1.647 48 Q HN 0.465 nan 8.270 nan 0.000 0.523 49 K N -1.908 118.508 120.400 0.026 0.000 2.551 49 K HA 0.694 5.015 4.320 0.001 0.000 0.269 49 K C -0.828 175.788 176.600 0.027 0.000 0.949 49 K CA -0.897 55.404 56.287 0.023 0.000 0.849 49 K CB 0.659 33.169 32.500 0.018 0.000 1.411 49 K HN 0.069 nan 8.250 nan 0.000 0.432 53 P HA 0.293 nan 4.420 nan 0.000 0.268 53 P C -2.515 174.831 177.300 0.077 0.000 1.204 53 P CA -0.909 62.233 63.100 0.069 0.000 0.768 53 P CB -0.167 31.582 31.700 0.082 0.000 0.842 54 P HA -0.070 nan 4.420 nan 0.000 0.260 54 P C -0.089 177.248 177.300 0.063 0.000 1.172 54 P CA 0.762 63.900 63.100 0.063 0.000 0.760 54 P CB -0.185 31.542 31.700 0.045 0.000 0.773 55 N N -0.033 118.715 118.700 0.080 0.000 2.800 55 N HA -0.195 4.545 4.740 0.001 0.000 0.250 55 N C 0.764 176.307 175.510 0.055 0.000 1.078 55 N CA 1.227 54.322 53.050 0.074 0.000 0.804 55 N CB -1.825 36.691 38.487 0.048 0.000 1.135 55 N HN 0.454 nan 8.380 nan 0.000 0.565 56 S N -1.443 114.283 115.700 0.044 0.000 2.447 56 S HA -0.046 4.425 4.470 0.001 0.000 0.233 56 S C 1.142 175.604 174.600 -0.230 0.000 1.006 56 S CA 0.706 58.854 58.200 -0.086 0.000 0.957 56 S CB -0.250 62.892 63.200 -0.096 0.000 0.773 56 S HN 0.414 nan 8.310 nan 0.000 0.507 57 F N 1.402 121.371 119.950 0.031 0.000 2.693 57 F HA 0.382 4.909 4.527 0.000 0.000 0.303 57 F C 1.004 176.807 175.800 0.005 0.000 1.097 57 F CA -0.790 57.218 58.000 0.014 0.000 1.330 57 F CB -0.001 39.009 39.000 0.016 0.000 1.067 57 F HN 0.140 nan 8.300 nan 0.000 0.565 58 Q N 1.200 121.074 119.800 0.124 0.000 2.263 58 Q HA 0.281 4.621 4.340 0.001 0.000 0.289 58 Q C 1.090 177.124 176.000 0.057 0.000 1.061 58 Q CA 0.942 56.792 55.803 0.079 0.000 0.927 58 Q CB 0.504 29.270 28.738 0.047 0.000 1.154 58 Q HN 0.536 nan 8.270 nan 0.000 0.378 59 G N 3.012 111.845 108.800 0.056 0.000 2.176 59 G HA2 -0.195 3.765 3.960 0.001 0.000 0.253 59 G HA3 -0.195 3.765 3.960 0.001 0.000 0.253 59 G C -0.402 174.528 174.900 0.049 0.000 0.979 59 G CA 0.154 45.277 45.100 0.039 0.000 0.641 59 G HN 0.532 nan 8.290 nan 0.000 0.530 60 K N 0.516 120.968 120.400 0.086 0.000 2.159 60 K HA 0.683 5.004 4.320 0.001 0.000 0.266 60 K C 0.187 176.831 176.600 0.072 0.000 0.975 60 K CA -0.596 55.752 56.287 0.101 0.000 0.865 60 K CB 2.279 34.907 32.500 0.214 0.000 1.087 60 K HN 0.740 nan 8.250 nan 0.000 0.446 61 V N 0.161 120.102 119.914 0.046 0.000 2.483 61 V HA 0.825 4.945 4.120 0.001 0.000 0.295 61 V C -0.783 175.320 176.094 0.014 0.000 1.035 61 V CA -0.557 61.760 62.300 0.028 0.000 0.896 61 V CB 1.361 33.198 31.823 0.023 0.000 0.986 61 V HN 0.784 nan 8.190 nan 0.000 0.447 62 A N 5.959 128.781 122.820 0.003 0.000 2.355 62 A HA 0.843 5.164 4.320 0.001 0.000 0.317 62 A C -1.235 176.382 177.584 0.054 0.000 1.094 62 A CA -0.534 51.491 52.037 -0.019 0.000 0.764 62 A CB 1.302 20.238 19.000 -0.106 0.000 1.230 62 A HN 1.358 nan 8.150 nan 0.000 0.448 63 F N 3.010 122.897 119.950 -0.104 0.000 2.427 63 F HA 0.729 5.256 4.527 0.000 0.000 0.348 63 F C -1.206 174.549 175.800 -0.075 0.000 1.125 63 F CA -0.938 57.017 58.000 -0.075 0.000 0.989 63 F CB 1.112 40.071 39.000 -0.069 0.000 1.165 63 F HN 0.357 nan 8.300 nan 0.000 0.442 64 I N 5.149 125.365 120.570 -0.590 0.000 2.410 64 I HA 0.276 4.446 4.170 0.001 0.000 0.286 64 I C -0.084 175.684 176.117 -0.581 0.000 1.009 64 I CA -0.550 60.485 61.300 -0.442 0.000 1.111 64 I CB 2.010 39.854 38.000 -0.260 0.000 1.262 64 I HN 0.646 nan 8.210 nan 0.000 0.443 65 T N 1.917 116.210 114.554 -0.436 0.000 2.869 65 T HA 0.529 4.880 4.350 0.001 0.000 0.295 65 T C 1.085 175.681 174.700 -0.173 0.000 0.987 65 T CA 0.108 62.033 62.100 -0.291 0.000 1.109 65 T CB 1.304 70.105 68.868 -0.112 0.000 0.932 65 T HN 1.212 nan 8.240 nan 0.000 0.518 66 G N 1.948 110.665 108.800 -0.138 0.000 2.153 66 G HA2 -0.200 3.761 3.960 0.001 0.000 0.252 66 G HA3 -0.200 3.761 3.960 0.001 0.000 0.252 66 G C 1.008 175.842 174.900 -0.110 0.000 0.994 66 G CA 0.193 45.233 45.100 -0.100 0.000 0.698 66 G HN 1.463 nan 8.290 nan 0.000 0.521 67 G N 0.003 108.714 108.800 -0.148 0.000 2.625 67 G HA2 0.267 4.228 3.960 0.001 0.000 0.214 67 G HA3 0.267 4.228 3.960 0.001 0.000 0.214 67 G C 1.484 176.324 174.900 -0.100 0.000 1.132 67 G CA 1.348 46.365 45.100 -0.138 0.000 0.782 67 G HN 1.327 nan 8.290 nan 0.000 0.538 68 G N -0.434 108.315 108.800 -0.085 0.000 2.603 68 G HA2 0.301 4.262 3.960 0.001 0.000 0.214 68 G HA3 0.301 4.262 3.960 0.001 0.000 0.214 68 G C 0.852 175.722 174.900 -0.050 0.000 1.140 68 G CA 1.204 46.266 45.100 -0.064 0.000 0.800 68 G HN 0.667 nan 8.290 nan 0.000 0.533 69 T N -4.085 110.439 114.554 -0.049 0.000 2.864 69 T HA 0.614 4.964 4.350 0.001 0.000 0.289 69 T C 1.256 175.935 174.700 -0.035 0.000 1.082 69 T CA 0.412 62.490 62.100 -0.036 0.000 1.009 69 T CB 1.558 70.407 68.868 -0.031 0.000 1.234 69 T HN 1.070 nan 8.240 nan 0.000 0.526 70 G N 0.771 109.558 108.800 -0.023 0.000 2.667 70 G HA2 -0.295 3.665 3.960 0.001 0.000 0.379 70 G HA3 -0.295 3.665 3.960 0.001 0.000 0.379 70 G C 0.831 175.718 174.900 -0.023 0.000 1.236 70 G CA 1.001 46.091 45.100 -0.016 0.000 0.946 70 G HN 0.817 nan 8.290 nan 0.000 0.573 71 L N 1.989 123.198 121.223 -0.023 0.000 2.046 71 L HA 0.110 4.451 4.340 0.001 0.000 0.208 71 L C 3.346 180.184 176.870 -0.053 0.000 1.077 71 L CA 2.494 57.315 54.840 -0.031 0.000 0.747 71 L CB -1.635 40.408 42.059 -0.027 0.000 0.896 71 L HN 0.721 nan 8.230 nan 0.000 0.432 72 G N -0.847 107.916 108.800 -0.061 0.000 2.442 72 G HA2 -0.343 3.618 3.960 0.001 0.000 0.219 72 G HA3 -0.343 3.618 3.960 0.001 0.000 0.219 72 G C 1.821 176.672 174.900 -0.082 0.000 1.141 72 G CA 1.035 46.086 45.100 -0.082 0.000 0.763 72 G HN 0.371 nan 8.290 nan 0.000 0.554 73 K N 0.465 120.827 120.400 -0.064 0.000 2.026 73 K HA 0.056 4.376 4.320 0.001 0.000 0.208 73 K C 1.844 178.411 176.600 -0.055 0.000 1.048 73 K CA 0.719 56.972 56.287 -0.058 0.000 0.929 73 K CB -0.603 31.872 32.500 -0.042 0.000 0.713 73 K HN 0.273 nan 8.250 nan 0.000 0.439 77 T N 3.286 117.798 114.554 -0.069 0.000 2.624 77 T HA -0.146 4.205 4.350 0.001 0.000 0.268 77 T C 1.839 176.509 174.700 -0.050 0.000 1.041 77 T CA 2.009 64.080 62.100 -0.049 0.000 1.159 77 T CB -0.437 68.410 68.868 -0.036 0.000 0.863 77 T HN 0.152 nan 8.240 nan 0.000 0.434 78 L N 0.641 121.828 121.223 -0.061 0.000 2.027 78 L HA 0.095 4.436 4.340 0.001 0.000 0.206 78 L C 2.216 179.030 176.870 -0.094 0.000 1.074 78 L CA 1.552 56.359 54.840 -0.054 0.000 0.745 78 L CB -0.777 41.252 42.059 -0.049 0.000 0.898 78 L HN 0.250 nan 8.230 nan 0.000 0.433 79 L N -1.117 119.992 121.223 -0.191 0.000 2.083 79 L HA -0.187 4.154 4.340 0.001 0.000 0.209 79 L C 2.708 179.470 176.870 -0.179 0.000 1.083 79 L CA 1.417 56.048 54.840 -0.348 0.000 0.752 79 L CB -0.700 41.092 42.059 -0.446 0.000 0.899 79 L HN 0.378 nan 8.230 nan 0.000 0.433 80 S N -0.390 115.249 115.700 -0.101 0.000 2.355 80 S HA -0.200 4.271 4.470 0.001 0.000 0.222 80 S C 2.303 176.902 174.600 -0.003 0.000 1.031 80 S CA 1.568 59.743 58.200 -0.041 0.000 0.993 80 S CB -0.274 62.906 63.200 -0.034 0.000 0.859 80 S HN 0.596 nan 8.310 nan 0.000 0.453 81 S N 1.172 116.870 115.700 -0.003 0.000 2.420 81 S HA -0.028 4.443 4.470 0.001 0.000 0.237 81 S C 1.487 176.122 174.600 0.058 0.000 1.023 81 S CA 1.195 59.409 58.200 0.023 0.000 0.991 81 S CB -0.701 62.510 63.200 0.018 0.000 0.792 81 S HN 0.590 nan 8.310 nan 0.000 0.488 82 L N 0.760 122.036 121.223 0.090 0.000 2.653 82 L HA 0.383 4.724 4.340 0.001 0.000 0.231 82 L C 1.656 178.644 176.870 0.197 0.000 1.153 82 L CA 0.247 55.199 54.840 0.187 0.000 0.933 82 L CB -0.373 41.913 42.059 0.379 0.000 1.175 82 L HN 0.605 nan 8.230 nan 0.000 0.473 83 G N 0.185 109.056 108.800 0.119 0.000 2.144 83 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 83 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 83 G C 0.309 175.271 174.900 0.104 0.000 0.988 83 G CA -0.071 45.090 45.100 0.101 0.000 0.659 83 G HN 0.454 nan 8.290 nan 0.000 0.522 84 A N -0.136 122.737 122.820 0.088 0.000 2.354 84 A HA 0.690 5.010 4.320 0.001 0.000 0.269 84 A C 0.580 178.175 177.584 0.018 0.000 1.109 84 A CA 0.376 52.444 52.037 0.052 0.000 0.800 84 A CB 0.544 19.517 19.000 -0.046 0.000 1.045 84 A HN 0.646 nan 8.150 nan 0.000 0.489 85 Q N 1.526 121.341 119.800 0.025 0.000 2.369 85 Q HA 0.313 4.654 4.340 0.001 0.000 0.247 85 Q C -1.097 174.911 176.000 0.012 0.000 1.083 85 Q CA -0.272 55.543 55.803 0.019 0.000 0.905 85 Q CB 0.012 28.763 28.738 0.021 0.000 1.305 85 Q HN 0.776 nan 8.270 nan 0.000 0.465 86 C N 3.526 122.828 119.300 0.004 0.000 2.365 86 C HA 0.603 5.064 4.460 0.001 0.000 0.351 86 C C -0.169 174.842 174.990 0.034 0.000 1.240 86 C CA -0.803 58.210 59.018 -0.007 0.000 2.062 86 C CB 0.756 28.468 27.740 -0.047 0.000 2.387 86 C HN 0.583 nan 8.230 nan 0.000 0.537 87 V N 5.027 124.971 119.914 0.051 0.000 2.444 87 V HA 0.493 4.614 4.120 0.001 0.000 0.294 87 V C -0.010 176.052 176.094 -0.053 0.000 1.022 87 V CA -0.210 62.154 62.300 0.107 0.000 0.850 87 V CB 1.158 33.144 31.823 0.271 0.000 0.992 87 V HN 0.799 nan 8.190 nan 0.000 0.426 88 I N 1.970 122.485 120.570 -0.092 0.000 2.707 88 I HA 1.053 5.224 4.170 0.001 0.000 0.309 88 I C -0.116 175.885 176.117 -0.194 0.000 1.001 88 I CA -0.752 60.416 61.300 -0.220 0.000 1.129 88 I CB 2.155 40.064 38.000 -0.153 0.000 1.308 88 I HN 0.624 nan 8.210 nan 0.000 0.466 89 A N 3.342 126.001 122.820 -0.268 0.000 2.488 89 A HA 0.849 5.170 4.320 0.001 0.000 0.298 89 A C -0.568 176.957 177.584 -0.098 0.000 1.044 89 A CA 0.107 52.062 52.037 -0.137 0.000 0.693 89 A CB 1.417 20.373 19.000 -0.074 0.000 1.272 89 A HN 1.315 nan 8.150 nan 0.000 0.402 90 S N 1.431 117.109 115.700 -0.036 0.000 2.656 90 S HA 0.457 4.928 4.470 0.001 0.000 0.265 90 S C 0.372 174.970 174.600 -0.003 0.000 1.110 90 S CA -0.477 57.709 58.200 -0.023 0.000 0.821 90 S CB 0.541 63.714 63.200 -0.045 0.000 1.099 90 S HN 0.702 nan 8.310 nan 0.000 0.471 91 R N 0.648 121.148 120.500 0.001 0.000 2.075 91 R HA 0.120 4.461 4.340 0.001 0.000 0.232 91 R C 0.540 176.841 176.300 0.002 0.000 1.126 91 R CA 1.210 57.315 56.100 0.009 0.000 0.963 91 R CB -0.255 30.052 30.300 0.011 0.000 0.858 91 R HN 0.547 nan 8.270 nan 0.000 0.435 95 V N 2.164 122.063 119.914 -0.024 0.000 2.332 95 V HA -0.211 3.910 4.120 0.001 0.000 0.248 95 V C 2.639 178.710 176.094 -0.037 0.000 1.055 95 V CA 1.479 63.763 62.300 -0.027 0.000 1.038 95 V CB -0.386 31.422 31.823 -0.025 0.000 0.651 95 V HN 0.098 nan 8.190 nan 0.000 0.450 96 L N -0.212 120.985 121.223 -0.043 0.000 1.994 96 L HA -0.152 4.189 4.340 0.001 0.000 0.208 96 L C 2.489 179.320 176.870 -0.065 0.000 1.071 96 L CA 1.944 56.749 54.840 -0.058 0.000 0.745 96 L CB -0.796 41.227 42.059 -0.062 0.000 0.892 96 L HN 0.196 nan 8.230 nan 0.000 0.431 97 K N -1.109 119.253 120.400 -0.064 0.000 2.032 97 K HA -0.204 4.117 4.320 0.001 0.000 0.209 97 K C 1.999 178.569 176.600 -0.050 0.000 1.048 97 K CA 1.529 57.775 56.287 -0.068 0.000 0.927 97 K CB -0.332 32.133 32.500 -0.058 0.000 0.712 97 K HN 0.405 nan 8.250 nan 0.000 0.441 98 A N 0.667 123.464 122.820 -0.038 0.000 1.883 98 A HA -0.188 4.132 4.320 0.001 0.000 0.217 98 A C 2.299 179.865 177.584 -0.030 0.000 1.186 98 A CA 2.385 54.404 52.037 -0.029 0.000 0.624 98 A CB -1.054 17.932 19.000 -0.023 0.000 0.822 98 A HN 0.335 nan 8.150 nan 0.000 0.444 99 T N 0.019 114.552 114.554 -0.035 0.000 2.708 99 T HA 0.001 4.352 4.350 0.001 0.000 0.266 99 T C 2.256 176.933 174.700 -0.039 0.000 1.037 99 T CA 1.686 63.764 62.100 -0.037 0.000 1.146 99 T CB -0.513 68.329 68.868 -0.043 0.000 0.865 99 T HN 0.622 nan 8.240 nan 0.000 0.435 100 A N 1.494 124.285 122.820 -0.047 0.000 1.883 100 A HA -0.198 4.123 4.320 0.001 0.000 0.217 100 A C 2.175 179.741 177.584 -0.029 0.000 1.186 100 A CA 2.054 54.064 52.037 -0.045 0.000 0.624 100 A CB -0.699 18.261 19.000 -0.067 0.000 0.822 100 A HN 0.583 nan 8.150 nan 0.000 0.444 101 E N -0.944 119.239 120.200 -0.029 0.000 2.051 101 E HA -0.245 4.106 4.350 0.001 0.000 0.192 101 E C 2.328 178.920 176.600 -0.013 0.000 0.991 101 E CA 1.304 57.693 56.400 -0.018 0.000 0.799 101 E CB -0.192 29.497 29.700 -0.018 0.000 0.748 101 E HN 0.728 nan 8.360 nan 0.000 0.449 102 Q N 0.386 120.176 119.800 -0.017 0.000 2.112 102 Q HA -0.223 4.117 4.340 0.001 0.000 0.206 102 Q C 2.158 178.150 176.000 -0.012 0.000 0.987 102 Q CA 1.445 57.240 55.803 -0.014 0.000 0.858 102 Q CB -0.057 28.672 28.738 -0.016 0.000 0.905 102 Q HN 0.344 nan 8.270 nan 0.000 0.420 103 I N -0.172 120.389 120.570 -0.016 0.000 2.333 103 I HA -0.204 3.967 4.170 0.001 0.000 0.246 103 I C 2.321 178.433 176.117 -0.009 0.000 1.106 103 I CA 0.714 62.005 61.300 -0.016 0.000 1.411 103 I CB -0.125 37.860 38.000 -0.024 0.000 1.082 103 I HN 0.067 nan 8.210 nan 0.000 0.420 104 S N 0.628 116.324 115.700 -0.006 0.000 2.383 104 S HA -0.206 4.264 4.470 0.001 0.000 0.229 104 S C 2.178 176.780 174.600 0.003 0.000 1.030 104 S CA 1.815 60.017 58.200 0.002 0.000 1.002 104 S CB -0.429 62.775 63.200 0.006 0.000 0.829 104 S HN 0.642 nan 8.310 nan 0.000 0.467 105 S N 1.149 116.850 115.700 0.001 0.000 2.414 105 S HA -0.051 4.419 4.470 0.001 0.000 0.227 105 S C 1.880 176.482 174.600 0.002 0.000 1.022 105 S CA 0.732 58.933 58.200 0.002 0.000 0.958 105 S CB -0.396 62.803 63.200 -0.000 0.000 0.797 105 S HN 0.493 nan 8.310 nan 0.000 0.493 106 Q N 0.840 120.640 119.800 0.000 0.000 2.167 106 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 106 Q C 1.880 177.883 176.000 0.004 0.000 0.970 106 Q CA 1.769 57.572 55.803 0.001 0.000 0.855 106 Q CB -0.098 28.639 28.738 -0.002 0.000 0.911 106 Q HN 0.917 nan 8.270 nan 0.000 0.438 107 T N -6.153 108.404 114.554 0.005 0.000 2.959 107 T HA 0.280 4.630 4.350 0.001 0.000 0.254 107 T C 1.257 175.965 174.700 0.012 0.000 1.003 107 T CA 0.520 62.626 62.100 0.009 0.000 0.950 107 T CB 0.810 69.682 68.868 0.007 0.000 1.090 107 T HN 0.355 nan 8.240 nan 0.000 0.503 108 G N 1.983 110.790 108.800 0.010 0.000 2.175 108 G HA2 -0.253 3.708 3.960 0.001 0.000 0.265 108 G HA3 -0.253 3.708 3.960 0.001 0.000 0.265 108 G C -0.087 174.821 174.900 0.015 0.000 0.979 108 G CA 0.166 45.273 45.100 0.012 0.000 0.663 108 G HN 0.626 nan 8.290 nan 0.000 0.533 109 N N 0.105 118.814 118.700 0.015 0.000 2.405 109 N HA 0.382 5.123 4.740 0.001 0.000 0.299 109 N C -0.262 175.258 175.510 0.017 0.000 1.075 109 N CA -0.619 52.442 53.050 0.017 0.000 0.884 109 N CB 1.206 39.704 38.487 0.018 0.000 1.194 109 N HN -0.058 nan 8.380 nan 0.000 0.491 110 K N 1.604 122.017 120.400 0.022 0.000 2.349 110 K HA 0.217 4.538 4.320 0.001 0.000 0.288 110 K C -0.947 175.676 176.600 0.038 0.000 1.058 110 K CA -0.225 56.082 56.287 0.032 0.000 0.953 110 K CB 0.285 32.808 32.500 0.037 0.000 0.997 110 K HN 0.269 nan 8.250 nan 0.000 0.477 111 V N 4.905 124.842 119.914 0.039 0.000 2.334 111 V HA 0.147 4.268 4.120 0.001 0.000 0.281 111 V C -0.221 175.916 176.094 0.072 0.000 1.016 111 V CA -0.956 61.366 62.300 0.037 0.000 0.832 111 V CB 0.860 32.681 31.823 -0.002 0.000 0.999 111 V HN 0.657 nan 8.190 nan 0.000 0.439 112 H N 3.329 122.396 119.070 -0.004 0.000 2.473 112 H HA 0.738 5.294 4.556 0.001 0.000 0.327 112 H C 0.126 175.455 175.328 0.003 0.000 1.105 112 H CA 0.253 56.303 56.048 0.004 0.000 1.280 112 H CB 1.561 31.332 29.762 0.015 0.000 1.450 112 H HN 0.858 nan 8.280 nan 0.000 0.492 113 A N 5.624 128.197 122.820 -0.412 0.000 2.301 113 A HA 0.580 4.901 4.320 0.001 0.000 0.312 113 A C -0.783 176.673 177.584 -0.213 0.000 1.182 113 A CA -0.622 51.270 52.037 -0.242 0.000 0.826 113 A CB 0.275 19.152 19.000 -0.205 0.000 1.134 113 A HN 0.725 nan 8.150 nan 0.000 0.501 114 I N 1.706 122.266 120.570 -0.016 0.000 2.512 114 I HA 0.236 4.407 4.170 0.001 0.000 0.287 114 I C -0.058 176.087 176.117 0.047 0.000 1.069 114 I CA -0.418 60.920 61.300 0.063 0.000 1.056 114 I CB 1.937 40.048 38.000 0.185 0.000 1.229 114 I HN 0.829 nan 8.210 nan 0.000 0.429 115 Q N 5.103 124.921 119.800 0.029 0.000 2.313 115 Q HA 0.333 4.673 4.340 0.001 0.000 0.266 115 Q C -1.214 174.818 176.000 0.053 0.000 0.989 115 Q CA 0.165 55.984 55.803 0.026 0.000 0.890 115 Q CB 1.338 30.084 28.738 0.015 0.000 1.200 115 Q HN 0.789 nan 8.270 nan 0.000 0.396 116 C N 4.297 123.630 119.300 0.055 0.000 2.931 116 C HA 0.296 4.757 4.460 0.001 0.000 0.370 116 C C -1.612 173.419 174.990 0.069 0.000 1.071 116 C CA -0.803 58.263 59.018 0.079 0.000 1.266 116 C CB 1.730 29.549 27.740 0.133 0.000 1.691 116 C HN 0.954 nan 8.230 nan 0.000 0.511 117 D N 3.024 123.468 120.400 0.073 0.000 2.359 117 D HA 0.253 4.894 4.640 0.001 0.000 0.230 117 D C 1.300 177.667 176.300 0.113 0.000 1.118 117 D CA -0.050 53.996 54.000 0.076 0.000 0.844 117 D CB 1.875 42.715 40.800 0.066 0.000 1.059 117 D HN 0.644 nan 8.370 nan 0.000 0.493 118 V N 3.691 123.677 119.914 0.120 0.000 2.594 118 V HA -0.157 3.963 4.120 0.001 0.000 0.253 118 V C 1.904 178.145 176.094 0.245 0.000 1.069 118 V CA 1.311 63.713 62.300 0.171 0.000 1.082 118 V CB -0.731 31.172 31.823 0.133 0.000 0.680 118 V HN 0.599 nan 8.190 nan 0.000 0.469 119 R N 0.916 121.531 120.500 0.191 0.000 2.323 119 R HA 0.065 4.405 4.340 0.001 0.000 0.198 119 R C 0.207 176.699 176.300 0.320 0.000 0.988 119 R CA 0.800 57.055 56.100 0.258 0.000 1.041 119 R CB -0.491 29.895 30.300 0.142 0.000 0.926 119 R HN 0.544 nan 8.270 nan 0.000 0.476 120 D N 1.491 122.022 120.400 0.219 0.000 2.460 120 D HA 0.230 4.871 4.640 0.001 0.000 0.232 120 D C -1.898 174.405 176.300 0.006 0.000 1.079 120 D CA -2.708 51.351 54.000 0.098 0.000 0.864 120 D CB 2.052 42.892 40.800 0.067 0.000 1.048 120 D HN -0.140 nan 8.370 nan 0.000 0.523 121 P HA -0.087 nan 4.420 nan 0.000 0.216 121 P C 0.052 177.251 177.300 -0.168 0.000 1.150 121 P CA 0.854 63.714 63.100 -0.400 0.000 0.843 121 P CB 0.346 31.643 31.700 -0.672 0.000 0.787 125 Q N 1.168 120.963 119.800 -0.009 0.000 2.061 125 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 125 Q C 1.715 177.697 176.000 -0.030 0.000 0.984 125 Q CA 2.793 58.580 55.803 -0.027 0.000 0.846 125 Q CB -0.097 28.618 28.738 -0.037 0.000 0.902 125 Q HN 0.837 nan 8.270 nan 0.000 0.421 126 N N -1.153 117.538 118.700 -0.015 0.000 2.270 126 N HA -0.088 4.653 4.740 0.001 0.000 0.181 126 N C 1.547 177.052 175.510 -0.008 0.000 1.016 126 N CA 1.387 54.429 53.050 -0.012 0.000 0.870 126 N CB 0.066 38.554 38.487 0.000 0.000 0.979 126 N HN 0.167 nan 8.380 nan 0.000 0.431 127 T N 0.290 114.849 114.554 0.009 0.000 2.777 127 T HA -0.056 4.295 4.350 0.001 0.000 0.266 127 T C 2.124 176.781 174.700 -0.071 0.000 1.040 127 T CA 0.692 62.809 62.100 0.029 0.000 1.141 127 T CB -0.161 68.773 68.868 0.110 0.000 0.868 127 T HN -0.006 nan 8.240 nan 0.000 0.444 128 V N 1.157 120.990 119.914 -0.134 0.000 2.307 128 V HA -0.148 3.972 4.120 0.001 0.000 0.245 128 V C 2.715 178.700 176.094 -0.181 0.000 1.045 128 V CA 1.874 64.032 62.300 -0.237 0.000 1.024 128 V CB -0.840 30.869 31.823 -0.190 0.000 0.651 128 V HN 0.486 nan 8.190 nan 0.000 0.449 129 S N -0.542 115.087 115.700 -0.119 0.000 2.374 129 S HA -0.328 4.143 4.470 0.001 0.000 0.227 129 S C 2.094 176.633 174.600 -0.101 0.000 1.037 129 S CA 2.390 60.527 58.200 -0.105 0.000 1.024 129 S CB -0.300 62.859 63.200 -0.067 0.000 0.861 129 S HN 0.732 nan 8.310 nan 0.000 0.456 130 E N -0.025 120.134 120.200 -0.068 0.000 2.072 130 E HA -0.154 4.197 4.350 0.001 0.000 0.191 130 E C 2.144 178.704 176.600 -0.068 0.000 0.985 130 E CA 1.295 57.669 56.400 -0.044 0.000 0.801 130 E CB -0.303 29.407 29.700 0.018 0.000 0.750 130 E HN 0.565 nan 8.360 nan 0.000 0.452 131 L N 0.746 121.920 121.223 -0.082 0.000 2.046 131 L HA -0.149 4.191 4.340 0.001 0.000 0.208 131 L C 2.080 178.861 176.870 -0.148 0.000 1.077 131 L CA 1.705 56.491 54.840 -0.090 0.000 0.747 131 L CB -0.389 41.573 42.059 -0.161 0.000 0.896 131 L HN 0.204 nan 8.230 nan 0.000 0.432 132 I N -0.427 120.012 120.570 -0.219 0.000 2.226 132 I HA -0.297 3.874 4.170 0.001 0.000 0.245 132 I C 2.497 178.493 176.117 -0.202 0.000 1.100 132 I CA 1.653 62.772 61.300 -0.301 0.000 1.374 132 I CB -0.308 37.427 38.000 -0.442 0.000 1.057 132 I HN 0.309 nan 8.210 nan 0.000 0.413 133 K N 0.180 120.488 120.400 -0.152 0.000 2.044 133 K HA -0.104 4.217 4.320 0.001 0.000 0.204 133 K C 2.010 178.540 176.600 -0.117 0.000 1.049 133 K CA 1.577 57.795 56.287 -0.115 0.000 0.945 133 K CB -0.130 32.315 32.500 -0.092 0.000 0.724 133 K HN 0.299 nan 8.250 nan 0.000 0.440 134 V N -2.268 117.558 119.914 -0.146 0.000 2.667 134 V HA 0.034 4.155 4.120 0.001 0.000 0.252 134 V C 1.646 177.649 176.094 -0.151 0.000 1.065 134 V CA 1.701 63.880 62.300 -0.201 0.000 1.083 134 V CB -0.048 31.532 31.823 -0.405 0.000 0.692 134 V HN 0.233 nan 8.190 nan 0.000 0.468 135 A N -0.813 121.941 122.820 -0.110 0.000 1.933 135 A HA 0.732 5.053 4.320 0.001 0.000 0.198 135 A C 1.268 178.823 177.584 -0.049 0.000 1.617 135 A CA 0.933 52.931 52.037 -0.064 0.000 1.039 135 A CB 0.606 19.588 19.000 -0.031 0.000 1.066 135 A HN 1.804 nan 8.150 nan 0.000 0.484 136 G N -1.359 107.394 108.800 -0.078 0.000 2.354 136 G HA2 0.254 4.215 3.960 0.001 0.000 0.582 136 G HA3 0.254 4.215 3.960 0.001 0.000 0.582 136 G C -1.134 173.705 174.900 -0.102 0.000 1.316 136 G CA -0.533 44.526 45.100 -0.069 0.000 0.995 136 G HN 0.600 nan 8.290 nan 0.000 0.573 137 H N 1.519 120.556 119.070 -0.054 0.000 2.928 137 H HA 0.396 4.952 4.556 0.001 0.000 0.338 137 H C -1.659 173.630 175.328 -0.065 0.000 1.047 137 H CA 0.526 56.534 56.048 -0.068 0.000 1.435 137 H CB 0.707 30.432 29.762 -0.062 0.000 1.428 137 H HN 0.414 nan 8.280 nan 0.000 0.590 138 P HA 0.068 nan 4.420 nan 0.000 0.279 138 P C -0.493 176.780 177.300 -0.045 0.000 1.239 138 P CA -0.388 62.696 63.100 -0.027 0.000 0.789 138 P CB 1.068 32.724 31.700 -0.074 0.000 0.933 139 N N 1.247 119.925 118.700 -0.036 0.000 2.409 139 N HA 0.130 4.870 4.740 0.001 0.000 0.174 139 N C 0.250 175.699 175.510 -0.101 0.000 1.037 139 N CA 0.493 53.517 53.050 -0.044 0.000 0.898 139 N CB -0.027 38.465 38.487 0.009 0.000 1.010 139 N HN 0.380 nan 8.380 nan 0.000 0.445 140 I N 0.864 121.366 120.570 -0.112 0.000 2.436 140 I HA 0.364 4.534 4.170 0.001 0.000 0.289 140 I C -1.149 174.843 176.117 -0.208 0.000 1.010 140 I CA -0.974 60.233 61.300 -0.154 0.000 1.098 140 I CB 2.391 40.339 38.000 -0.088 0.000 1.266 140 I HN -0.286 nan 8.210 nan 0.000 0.434 141 V N 7.232 126.939 119.914 -0.344 0.000 2.482 141 V HA 0.466 4.587 4.120 0.001 0.000 0.295 141 V C -0.259 175.763 176.094 -0.120 0.000 1.026 141 V CA -0.387 61.755 62.300 -0.263 0.000 0.856 141 V CB 1.924 33.364 31.823 -0.639 0.000 1.001 141 V HN 0.484 nan 8.190 nan 0.000 0.424 142 I N 4.268 124.815 120.570 -0.038 0.000 2.390 142 I HA 0.397 4.567 4.170 0.001 0.000 0.283 142 I C -0.075 176.041 176.117 -0.001 0.000 1.016 142 I CA -0.402 60.881 61.300 -0.028 0.000 1.151 142 I CB 1.235 39.187 38.000 -0.081 0.000 1.293 142 I HN 0.508 nan 8.210 nan 0.000 0.458 143 N N 5.343 124.083 118.700 0.067 0.000 2.415 143 N HA 0.061 4.802 4.740 0.001 0.000 0.250 143 N C 0.411 175.930 175.510 0.014 0.000 1.127 143 N CA 0.225 53.317 53.050 0.070 0.000 0.945 143 N CB 1.002 39.569 38.487 0.133 0.000 1.196 143 N HN 0.670 nan 8.380 nan 0.000 0.499 144 N N 1.391 120.076 118.700 -0.025 0.000 2.360 144 N HA 0.062 4.802 4.740 0.001 0.000 0.211 144 N C 0.050 175.533 175.510 -0.045 0.000 1.147 144 N CA -0.271 52.754 53.050 -0.043 0.000 0.866 144 N CB 0.354 38.802 38.487 -0.065 0.000 1.206 144 N HN 0.356 nan 8.380 nan 0.000 0.478 145 A N 0.600 123.393 122.820 -0.045 0.000 2.565 145 A HA 0.509 4.829 4.320 0.001 0.000 0.237 145 A C 0.233 177.791 177.584 -0.044 0.000 1.053 145 A CA 0.625 52.636 52.037 -0.043 0.000 0.755 145 A CB -0.307 18.675 19.000 -0.029 0.000 0.980 145 A HN 0.546 nan 8.150 nan 0.000 0.506 146 A N 1.459 124.246 122.820 -0.055 0.000 2.599 146 A HA 0.897 5.218 4.320 0.001 0.000 0.290 146 A C -0.143 177.383 177.584 -0.096 0.000 1.101 146 A CA -0.058 51.935 52.037 -0.072 0.000 0.674 146 A CB 1.030 19.989 19.000 -0.067 0.000 1.277 146 A HN 2.243 nan 8.150 nan 0.000 0.419 147 G N -0.115 108.601 108.800 -0.139 0.000 2.660 147 G HA2 0.590 4.550 3.960 0.001 0.000 0.294 147 G HA3 0.590 4.550 3.960 0.001 0.000 0.294 147 G C -1.725 173.009 174.900 -0.277 0.000 1.369 147 G CA -0.510 44.457 45.100 -0.222 0.000 0.912 147 G HN 0.878 nan 8.290 nan 0.000 0.479 148 N N -0.870 117.604 118.700 -0.377 0.000 2.405 148 N HA 0.596 5.337 4.740 0.001 0.000 0.274 148 N C -1.928 173.305 175.510 -0.462 0.000 1.170 148 N CA -0.722 52.131 53.050 -0.329 0.000 0.848 148 N CB 1.809 40.242 38.487 -0.091 0.000 1.629 148 N HN 0.309 nan 8.380 nan 0.000 0.481 149 F N 1.588 121.532 119.950 -0.009 0.000 2.520 149 F HA 0.576 5.104 4.527 0.001 0.000 0.322 149 F C 0.252 176.056 175.800 0.006 0.000 1.103 149 F CA -0.919 57.081 58.000 -0.000 0.000 0.926 149 F CB 1.727 40.728 39.000 0.001 0.000 1.154 149 F HN 0.198 nan 8.300 nan 0.000 0.453 150 I N 2.958 123.653 120.570 0.209 0.000 2.307 150 I HA 0.409 4.580 4.170 0.001 0.000 0.289 150 I C -0.200 175.993 176.117 0.127 0.000 1.021 150 I CA -0.065 61.314 61.300 0.131 0.000 1.224 150 I CB 1.119 39.158 38.000 0.065 0.000 1.376 150 I HN 0.516 nan 8.210 nan 0.000 0.470 151 S N 7.396 123.200 115.700 0.173 0.000 2.552 151 S HA 0.528 4.999 4.470 0.001 0.000 0.272 151 S C -2.932 171.841 174.600 0.288 0.000 1.150 151 S CA -1.130 57.165 58.200 0.158 0.000 0.849 151 S CB 2.001 65.253 63.200 0.086 0.000 1.113 151 S HN 0.147 nan 8.310 nan 0.000 0.458 152 P HA 0.187 nan 4.420 nan 0.000 0.265 152 P C 0.673 178.059 177.300 0.143 0.000 1.193 152 P CA 0.043 63.326 63.100 0.305 0.000 0.765 152 P CB 0.311 32.146 31.700 0.225 0.000 0.823 153 T N 1.826 116.426 114.554 0.076 0.000 2.746 153 T HA -0.170 4.180 4.350 0.001 0.000 0.267 153 T C 1.216 175.961 174.700 0.074 0.000 1.039 153 T CA 1.661 63.813 62.100 0.088 0.000 1.142 153 T CB -0.551 68.353 68.868 0.059 0.000 0.866 153 T HN 0.552 nan 8.240 nan 0.000 0.444 154 E N 1.243 121.470 120.200 0.043 0.000 2.273 154 E HA -0.132 4.219 4.350 0.001 0.000 0.198 154 E C 1.977 178.593 176.600 0.026 0.000 1.002 154 E CA 0.816 57.232 56.400 0.026 0.000 0.828 154 E CB -0.181 29.532 29.700 0.021 0.000 0.747 154 E HN 0.425 nan 8.360 nan 0.000 0.491 155 R N 0.338 120.859 120.500 0.036 0.000 2.334 155 R HA 0.221 4.562 4.340 0.001 0.000 0.216 155 R C 0.043 176.342 176.300 -0.001 0.000 0.905 155 R CA -0.020 56.088 56.100 0.013 0.000 1.064 155 R CB 0.140 30.447 30.300 0.011 0.000 1.046 155 R HN 0.188 nan 8.270 nan 0.000 0.508 156 L N 2.316 123.559 121.223 0.032 0.000 2.305 156 L HA 0.163 4.504 4.340 0.001 0.000 0.281 156 L C 0.773 177.671 176.870 0.047 0.000 1.085 156 L CA -0.444 54.420 54.840 0.041 0.000 0.813 156 L CB 1.281 43.430 42.059 0.150 0.000 1.157 156 L HN 0.038 nan 8.230 nan 0.000 0.436 157 S N 2.043 117.758 115.700 0.025 0.000 2.617 157 S HA 0.317 4.788 4.470 0.001 0.000 0.269 157 S C -1.900 172.757 174.600 0.096 0.000 1.292 157 S CA -1.198 57.024 58.200 0.037 0.000 1.010 157 S CB 1.157 64.366 63.200 0.014 0.000 0.944 157 S HN 0.405 nan 8.310 nan 0.000 0.536 158 P HA -0.103 nan 4.420 nan 0.000 0.216 158 P C 1.104 178.505 177.300 0.169 0.000 1.150 158 P CA 1.082 64.238 63.100 0.093 0.000 0.843 158 P CB -0.031 31.685 31.700 0.027 0.000 0.787 159 N N -0.833 117.941 118.700 0.124 0.000 2.244 159 N HA -0.082 4.658 4.740 0.001 0.000 0.183 159 N C 1.658 177.274 175.510 0.177 0.000 1.016 159 N CA 1.381 54.511 53.050 0.133 0.000 0.866 159 N CB -0.652 37.888 38.487 0.088 0.000 0.980 159 N HN 0.056 nan 8.380 nan 0.000 0.430 160 A N 0.794 123.712 122.820 0.165 0.000 1.898 160 A HA -0.139 4.182 4.320 0.001 0.000 0.216 160 A C 2.081 179.866 177.584 0.335 0.000 1.181 160 A CA 0.861 53.023 52.037 0.208 0.000 0.620 160 A CB -0.931 18.049 19.000 -0.034 0.000 0.819 160 A HN 0.538 nan 8.150 nan 0.000 0.442 161 W N 1.322 122.698 121.300 0.126 0.000 2.355 161 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 161 W C 1.973 178.552 176.519 0.101 0.000 1.206 161 W CA 2.250 59.664 57.345 0.115 0.000 1.284 161 W CB -0.376 29.123 29.460 0.064 0.000 1.145 161 W HN 0.363 nan 8.180 nan 0.000 0.502 162 K N 0.263 120.919 120.400 0.426 0.000 2.148 162 K HA -0.129 4.191 4.320 0.001 0.000 0.204 162 K C 2.048 178.734 176.600 0.143 0.000 1.050 162 K CA 2.317 58.785 56.287 0.303 0.000 0.942 162 K CB -0.532 32.117 32.500 0.248 0.000 0.724 162 K HN -0.099 nan 8.250 nan 0.000 0.446 163 T N 1.698 116.338 114.554 0.143 0.000 2.635 163 T HA -0.147 4.204 4.350 0.001 0.000 0.267 163 T C 1.609 176.313 174.700 0.006 0.000 1.040 163 T CA 1.622 63.782 62.100 0.100 0.000 1.156 163 T CB -0.162 68.811 68.868 0.176 0.000 0.863 163 T HN 0.115 nan 8.240 nan 0.000 0.430 164 I N 1.566 122.105 120.570 -0.053 0.000 2.226 164 I HA -0.117 4.054 4.170 0.001 0.000 0.245 164 I C 2.642 178.664 176.117 -0.159 0.000 1.100 164 I CA 1.456 62.655 61.300 -0.168 0.000 1.374 164 I CB -1.972 35.875 38.000 -0.256 0.000 1.057 164 I HN 0.275 nan 8.210 nan 0.000 0.413 165 T N 0.920 115.380 114.554 -0.158 0.000 2.708 165 T HA -0.171 4.179 4.350 0.001 0.000 0.266 165 T C 1.545 176.205 174.700 -0.066 0.000 1.037 165 T CA 1.644 63.685 62.100 -0.098 0.000 1.146 165 T CB -0.264 68.610 68.868 0.011 0.000 0.865 165 T HN 0.264 nan 8.240 nan 0.000 0.435 166 D N 0.849 121.234 120.400 -0.026 0.000 2.104 166 D HA -0.028 4.612 4.640 0.001 0.000 0.194 166 D C 2.071 178.340 176.300 -0.052 0.000 0.994 166 D CA 0.877 54.864 54.000 -0.022 0.000 0.830 166 D CB -0.399 40.428 40.800 0.045 0.000 0.959 166 D HN 0.346 nan 8.370 nan 0.000 0.452 167 I N 0.049 120.591 120.570 -0.047 0.000 2.163 167 I HA -0.203 3.967 4.170 0.001 0.000 0.240 167 I C 2.374 178.450 176.117 -0.068 0.000 1.081 167 I CA 0.619 61.891 61.300 -0.046 0.000 1.353 167 I CB -0.012 37.953 38.000 -0.058 0.000 1.054 167 I HN -0.113 nan 8.210 nan 0.000 0.407 168 V N 0.183 120.043 119.914 -0.089 0.000 2.273 168 V HA -0.208 3.913 4.120 0.001 0.000 0.242 168 V C 2.126 178.163 176.094 -0.094 0.000 1.035 168 V CA 1.548 63.796 62.300 -0.087 0.000 1.013 168 V CB -0.496 31.268 31.823 -0.098 0.000 0.652 168 V HN 0.305 nan 8.190 nan 0.000 0.452 169 L N 0.508 121.663 121.223 -0.113 0.000 2.022 169 L HA 0.036 4.376 4.340 0.001 0.000 0.204 169 L C 2.159 178.900 176.870 -0.216 0.000 1.076 169 L CA 1.871 56.634 54.840 -0.129 0.000 0.749 169 L CB -1.093 40.905 42.059 -0.102 0.000 0.903 169 L HN 0.236 nan 8.230 nan 0.000 0.439 170 N N 0.308 118.831 118.700 -0.294 0.000 2.166 170 N HA -0.110 4.631 4.740 0.001 0.000 0.186 170 N C 1.745 176.759 175.510 -0.826 0.000 1.019 170 N CA 1.326 53.986 53.050 -0.650 0.000 0.856 170 N CB -0.800 37.337 38.487 -0.584 0.000 0.993 170 N HN 0.554 nan 8.380 nan 0.000 0.426 171 G N 0.040 108.634 108.800 -0.344 0.000 2.433 171 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 171 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 171 G C 1.649 176.529 174.900 -0.034 0.000 1.186 171 G CA 1.431 46.465 45.100 -0.110 0.000 0.779 171 G HN 0.251 nan 8.290 nan 0.000 0.543 172 T N 1.597 116.123 114.554 -0.047 0.000 2.708 172 T HA -0.018 4.333 4.350 0.001 0.000 0.266 172 T C 2.822 177.547 174.700 0.042 0.000 1.037 172 T CA 1.700 63.820 62.100 0.033 0.000 1.146 172 T CB -0.455 68.422 68.868 0.016 0.000 0.865 172 T HN 0.378 nan 8.240 nan 0.000 0.435 173 A N 0.771 123.542 122.820 -0.080 0.000 1.892 173 A HA -0.076 4.245 4.320 0.001 0.000 0.218 173 A C 2.077 179.727 177.584 0.110 0.000 1.188 173 A CA 1.561 53.562 52.037 -0.061 0.000 0.631 173 A CB -1.108 17.783 19.000 -0.182 0.000 0.822 173 A HN 0.608 nan 8.150 nan 0.000 0.447 174 F N -0.635 119.365 119.950 0.083 0.000 2.146 174 F HA -0.149 4.379 4.527 0.001 0.000 0.298 174 F C 2.451 178.321 175.800 0.118 0.000 1.096 174 F CA 0.738 58.791 58.000 0.088 0.000 1.275 174 F CB -0.247 38.796 39.000 0.073 0.000 1.008 174 F HN 0.041 nan 8.300 nan 0.000 0.480 175 V N -0.142 119.968 119.914 0.327 0.000 2.295 175 V HA -0.299 3.822 4.120 0.001 0.000 0.246 175 V C 2.216 178.501 176.094 0.319 0.000 1.049 175 V CA 2.422 64.897 62.300 0.291 0.000 1.024 175 V CB -0.880 31.135 31.823 0.320 0.000 0.648 175 V HN 0.382 nan 8.190 nan 0.000 0.447 176 T N -0.098 114.662 114.554 0.344 0.000 2.812 176 T HA -0.067 4.284 4.350 0.001 0.000 0.264 176 T C 1.941 176.887 174.700 0.409 0.000 1.042 176 T CA 1.129 63.481 62.100 0.420 0.000 1.140 176 T CB -0.238 68.797 68.868 0.279 0.000 0.870 176 T HN 0.209 nan 8.240 nan 0.000 0.445 177 L N 0.767 122.188 121.223 0.330 0.000 1.990 177 L HA -0.193 4.148 4.340 0.001 0.000 0.213 177 L C 2.753 179.779 176.870 0.259 0.000 1.072 177 L CA 1.985 57.029 54.840 0.339 0.000 0.755 177 L CB -0.418 41.808 42.059 0.279 0.000 0.889 177 L HN 0.309 nan 8.230 nan 0.000 0.432 178 E N 0.363 120.684 120.200 0.201 0.000 2.028 178 E HA -0.183 4.167 4.350 0.001 0.000 0.190 178 E C 2.023 178.674 176.600 0.085 0.000 0.984 178 E CA 1.252 57.717 56.400 0.108 0.000 0.800 178 E CB -0.241 29.502 29.700 0.071 0.000 0.758 178 E HN 0.433 nan 8.360 nan 0.000 0.448 179 I N 0.383 121.031 120.570 0.131 0.000 2.208 179 I HA -0.216 3.955 4.170 0.001 0.000 0.245 179 I C 2.356 178.562 176.117 0.148 0.000 1.097 179 I CA 1.442 62.815 61.300 0.123 0.000 1.363 179 I CB -0.573 37.531 38.000 0.173 0.000 1.051 179 I HN 0.301 nan 8.210 nan 0.000 0.413 180 G N 0.483 109.404 108.800 0.202 0.000 2.418 180 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 180 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 180 G C 1.716 176.400 174.900 -0.361 0.000 1.158 180 G CA 0.643 45.670 45.100 -0.121 0.000 0.771 180 G HN 0.300 nan 8.290 nan 0.000 0.545 181 K N -0.264 120.027 120.400 -0.181 0.000 2.074 181 K HA -0.127 4.193 4.320 0.001 0.000 0.209 181 K C 2.759 179.264 176.600 -0.157 0.000 1.048 181 K CA 1.399 57.580 56.287 -0.177 0.000 0.926 181 K CB -0.069 32.400 32.500 -0.052 0.000 0.713 181 K HN 0.211 nan 8.250 nan 0.000 0.444 182 Q N 0.476 120.232 119.800 -0.073 0.000 2.083 182 Q HA -0.038 4.303 4.340 0.001 0.000 0.198 182 Q C 2.273 178.266 176.000 -0.011 0.000 0.969 182 Q CA 1.060 56.861 55.803 -0.002 0.000 0.838 182 Q CB -0.147 28.619 28.738 0.048 0.000 0.900 182 Q HN 0.356 nan 8.270 nan 0.000 0.436 183 L N 0.074 121.266 121.223 -0.051 0.000 2.046 183 L HA -0.182 4.159 4.340 0.001 0.000 0.208 183 L C 2.389 179.115 176.870 -0.240 0.000 1.077 183 L CA 0.932 55.699 54.840 -0.122 0.000 0.747 183 L CB -0.465 41.564 42.059 -0.051 0.000 0.896 183 L HN 0.154 nan 8.230 nan 0.000 0.432 184 I N -0.212 120.135 120.570 -0.371 0.000 2.179 184 I HA -0.310 3.860 4.170 0.001 0.000 0.242 184 I C 2.715 178.650 176.117 -0.303 0.000 1.088 184 I CA 1.308 62.301 61.300 -0.512 0.000 1.357 184 I CB -0.284 37.187 38.000 -0.881 0.000 1.051 184 I HN 0.207 nan 8.210 nan 0.000 0.409 185 K N 1.167 121.431 120.400 -0.227 0.000 2.032 185 K HA -0.209 4.111 4.320 0.001 0.000 0.209 185 K C 1.967 178.491 176.600 -0.126 0.000 1.048 185 K CA 1.776 57.980 56.287 -0.138 0.000 0.927 185 K CB -0.131 32.317 32.500 -0.086 0.000 0.712 185 K HN 0.340 nan 8.250 nan 0.000 0.441 186 A N 0.424 123.140 122.820 -0.173 0.000 2.208 186 A HA -0.021 4.300 4.320 0.001 0.000 0.209 186 A C 0.074 177.532 177.584 -0.210 0.000 1.161 186 A CA 0.439 52.333 52.037 -0.239 0.000 0.782 186 A CB -0.025 18.629 19.000 -0.577 0.000 0.816 186 A HN 0.514 nan 8.150 nan 0.000 0.477 187 Q N -1.196 118.504 119.800 -0.167 0.000 2.468 187 Q HA -0.204 4.136 4.340 0.001 0.000 0.289 187 Q C -0.757 175.175 176.000 -0.113 0.000 1.299 187 Q CA 1.221 56.960 55.803 -0.107 0.000 0.838 187 Q CB -1.777 26.922 28.738 -0.065 0.000 1.195 187 Q HN 0.743 nan 8.270 nan 0.000 0.456 188 K N -0.396 119.905 120.400 -0.164 0.000 2.221 188 K HA 0.751 5.071 4.320 0.001 0.000 0.243 188 K C 0.456 177.019 176.600 -0.062 0.000 0.968 188 K CA -0.047 56.162 56.287 -0.129 0.000 0.846 188 K CB 1.724 34.096 32.500 -0.214 0.000 1.141 188 K HN 0.182 nan 8.250 nan 0.000 0.434 189 G N -0.227 108.564 108.800 -0.014 0.000 2.932 189 G HA2 0.855 4.815 3.960 0.001 0.000 0.283 189 G HA3 0.855 4.815 3.960 0.001 0.000 0.283 189 G C -1.452 173.467 174.900 0.030 0.000 1.336 189 G CA -0.713 44.412 45.100 0.042 0.000 1.056 189 G HN 0.649 nan 8.290 nan 0.000 0.522 190 A N -1.946 120.910 122.820 0.060 0.000 2.583 190 A HA 0.781 5.102 4.320 0.001 0.000 0.292 190 A C -0.719 176.843 177.584 -0.037 0.000 1.045 190 A CA 0.068 52.084 52.037 -0.036 0.000 0.672 190 A CB 0.715 19.611 19.000 -0.173 0.000 1.283 190 A HN 2.184 nan 8.150 nan 0.000 0.419 191 A N 0.695 123.440 122.820 -0.124 0.000 2.276 191 A HA 0.720 5.041 4.320 0.001 0.000 0.300 191 A C -0.959 176.470 177.584 -0.259 0.000 1.235 191 A CA -0.127 51.844 52.037 -0.110 0.000 0.867 191 A CB -0.384 18.578 19.000 -0.064 0.000 1.137 191 A HN 0.808 nan 8.150 nan 0.000 0.527 192 F N 1.830 121.569 119.950 -0.351 0.000 2.421 192 F HA 0.598 5.127 4.527 0.003 0.000 0.337 192 F C -0.041 175.681 175.800 -0.130 0.000 1.105 192 F CA -0.686 57.126 58.000 -0.313 0.000 1.049 192 F CB 1.918 40.488 39.000 -0.716 0.000 1.139 192 F HN 0.429 nan 8.300 nan 0.000 0.479 193 L N 2.407 123.691 121.223 0.101 0.000 2.409 193 L HA 0.624 4.965 4.340 0.001 0.000 0.272 193 L C -0.925 176.006 176.870 0.102 0.000 0.980 193 L CA -0.111 54.778 54.840 0.081 0.000 0.826 193 L CB 1.894 43.958 42.059 0.007 0.000 1.268 193 L HN 0.449 nan 8.230 nan 0.000 0.407 194 S N 5.564 121.326 115.700 0.103 0.000 2.482 194 S HA 0.697 5.167 4.470 0.001 0.000 0.303 194 S C -0.671 173.944 174.600 0.025 0.000 1.091 194 S CA -0.528 57.716 58.200 0.074 0.000 1.057 194 S CB 1.329 64.583 63.200 0.089 0.000 1.031 194 S HN 0.440 nan 8.310 nan 0.000 0.485 195 I N 4.146 124.716 120.570 -0.001 0.000 2.307 195 I HA 0.284 4.454 4.170 0.001 0.000 0.289 195 I C 1.255 177.347 176.117 -0.042 0.000 1.021 195 I CA -0.236 61.050 61.300 -0.024 0.000 1.224 195 I CB 0.214 38.194 38.000 -0.034 0.000 1.376 195 I HN 0.771 nan 8.210 nan 0.000 0.470 196 T N 2.106 116.626 114.554 -0.057 0.000 1.878 196 T HA 0.479 4.829 4.350 0.001 0.000 0.182 196 T C 0.444 175.043 174.700 -0.168 0.000 0.686 196 T CA -0.168 61.867 62.100 -0.108 0.000 1.483 196 T CB 1.424 70.230 68.868 -0.105 0.000 3.294 196 T HN 0.545 nan 8.240 nan 0.000 0.405 197 T N -0.695 113.720 114.554 -0.232 0.000 2.831 197 T HA 0.343 4.694 4.350 0.001 0.000 0.333 197 T C 0.622 175.158 174.700 -0.273 0.000 1.684 197 T CA -0.167 61.736 62.100 -0.328 0.000 1.049 197 T CB 0.868 69.281 68.868 -0.759 0.000 1.518 197 T HN 0.757 nan 8.240 nan 0.000 0.491 198 I N 1.322 121.791 120.570 -0.168 0.000 2.614 198 I HA 0.047 4.217 4.170 0.001 0.000 0.258 198 I C 1.662 177.767 176.117 -0.019 0.000 1.189 198 I CA 1.252 62.517 61.300 -0.058 0.000 1.462 198 I CB -0.575 37.430 38.000 0.008 0.000 1.092 198 I HN 0.728 nan 8.210 nan 0.000 0.442 199 Y N 0.792 121.100 120.300 0.014 0.000 2.490 199 Y HA 0.591 5.141 4.550 0.002 0.000 0.281 199 Y C 2.276 178.179 175.900 0.005 0.000 1.174 199 Y CA -0.238 57.870 58.100 0.013 0.000 1.295 199 Y CB -0.987 37.485 38.460 0.020 0.000 1.062 199 Y HN 0.075 nan 8.280 nan 0.000 0.522 200 A N 0.862 123.603 122.820 -0.131 0.000 1.969 200 A HA -0.143 4.178 4.320 0.001 0.000 0.218 200 A C 2.185 179.770 177.584 0.002 0.000 1.169 200 A CA 1.669 53.667 52.037 -0.065 0.000 0.635 200 A CB -0.486 18.433 19.000 -0.136 0.000 0.810 200 A HN 0.571 nan 8.150 nan 0.000 0.445 201 E N -1.117 119.086 120.200 0.004 0.000 2.190 201 E HA -0.079 4.272 4.350 0.001 0.000 0.191 201 E C 2.051 178.672 176.600 0.035 0.000 0.978 201 E CA 1.214 57.623 56.400 0.015 0.000 0.839 201 E CB 0.152 29.856 29.700 0.008 0.000 0.787 201 E HN 0.786 nan 8.360 nan 0.000 0.473 202 T N -2.757 111.832 114.554 0.060 0.000 3.040 202 T HA 0.316 4.667 4.350 0.001 0.000 0.252 202 T C 1.016 175.761 174.700 0.074 0.000 1.064 202 T CA 0.355 62.493 62.100 0.064 0.000 1.110 202 T CB 0.505 69.416 68.868 0.073 0.000 0.921 202 T HN 0.249 nan 8.240 nan 0.000 0.480 203 G N 0.328 109.195 108.800 0.112 0.000 2.814 203 G HA2 0.192 4.152 3.960 0.001 0.000 0.677 203 G HA3 0.192 4.152 3.960 0.001 0.000 0.677 203 G C -0.438 174.519 174.900 0.094 0.000 1.429 203 G CA -0.243 44.923 45.100 0.110 0.000 0.868 203 G HN 1.383 nan 8.290 nan 0.000 0.553 204 S N -0.865 114.847 115.700 0.021 0.000 2.583 204 S HA 0.686 5.156 4.470 0.001 0.000 0.294 204 S C 0.437 174.963 174.600 -0.123 0.000 1.121 204 S CA 0.714 58.882 58.200 -0.054 0.000 0.910 204 S CB 0.677 63.800 63.200 -0.128 0.000 1.102 204 S HN 2.452 nan 8.310 nan 0.000 0.451 205 G N 1.966 110.666 108.800 -0.165 0.000 2.630 205 G HA2 0.422 4.382 3.960 0.001 0.000 0.236 205 G HA3 0.422 4.382 3.960 0.001 0.000 0.236 205 G C 0.297 175.023 174.900 -0.291 0.000 1.248 205 G CA 0.447 45.304 45.100 -0.406 0.000 0.844 205 G HN 1.328 nan 8.290 nan 0.000 0.588 206 F N -1.926 118.002 119.950 -0.036 0.000 2.666 206 F HA -0.290 4.238 4.527 0.001 0.000 0.458 206 F C 1.503 177.260 175.800 -0.071 0.000 0.561 206 F CA 1.236 59.212 58.000 -0.039 0.000 1.129 206 F CB -1.513 37.464 39.000 -0.039 0.000 1.751 206 F HN 0.695 nan 8.300 nan 0.000 0.275 207 V N -3.485 116.405 119.914 -0.040 0.000 2.841 207 V HA 0.390 4.511 4.120 0.001 0.000 0.363 207 V C 0.826 176.840 176.094 -0.133 0.000 1.330 207 V CA -0.040 62.178 62.300 -0.136 0.000 1.207 207 V CB -0.064 31.495 31.823 -0.440 0.000 1.318 207 V HN 0.085 nan 8.190 nan 0.000 0.603 208 V N 0.870 120.741 119.914 -0.071 0.000 2.343 208 V HA -0.070 4.051 4.120 0.001 0.000 0.247 208 V C 0.250 176.183 176.094 -0.269 0.000 1.051 208 V CA 2.786 65.060 62.300 -0.043 0.000 1.036 208 V CB -1.268 30.634 31.823 0.132 0.000 0.654 208 V HN 0.548 nan 8.190 nan 0.000 0.451 209 P HA -0.122 nan 4.420 nan 0.000 0.216 209 P C 2.118 179.124 177.300 -0.491 0.000 1.153 209 P CA 1.890 64.306 63.100 -1.140 0.000 0.848 209 P CB -0.087 30.992 31.700 -1.036 0.000 0.787 210 S N -0.724 114.841 115.700 -0.226 0.000 2.356 210 S HA -0.165 4.306 4.470 0.001 0.000 0.223 210 S C 1.994 176.652 174.600 0.098 0.000 1.032 210 S CA 1.415 59.595 58.200 -0.032 0.000 1.005 210 S CB -1.098 62.172 63.200 0.117 0.000 0.867 210 S HN 0.064 nan 8.310 nan 0.000 0.449 211 A N 0.767 123.700 122.820 0.189 0.000 1.883 211 A HA -0.058 4.262 4.320 0.001 0.000 0.217 211 A C 2.433 180.069 177.584 0.087 0.000 1.186 211 A CA 2.244 54.438 52.037 0.262 0.000 0.624 211 A CB -1.203 17.930 19.000 0.220 0.000 0.822 211 A HN 0.581 nan 8.150 nan 0.000 0.444 212 S N -0.176 115.536 115.700 0.019 0.000 2.356 212 S HA -0.021 4.450 4.470 0.001 0.000 0.223 212 S C 2.330 176.928 174.600 -0.004 0.000 1.032 212 S CA 1.244 59.466 58.200 0.036 0.000 1.005 212 S CB -0.512 62.756 63.200 0.114 0.000 0.867 212 S HN 0.808 nan 8.310 nan 0.000 0.449 213 A N 1.894 124.674 122.820 -0.067 0.000 1.930 213 A HA -0.067 4.254 4.320 0.001 0.000 0.217 213 A C 2.057 179.604 177.584 -0.062 0.000 1.175 213 A CA 1.112 53.105 52.037 -0.074 0.000 0.627 213 A CB -0.311 18.615 19.000 -0.124 0.000 0.815 213 A HN 0.233 nan 8.150 nan 0.000 0.443 214 K N -0.009 120.355 120.400 -0.059 0.000 2.097 214 K HA -0.051 4.270 4.320 0.001 0.000 0.206 214 K C 2.234 178.799 176.600 -0.059 0.000 1.049 214 K CA 1.275 57.518 56.287 -0.074 0.000 0.933 214 K CB -0.625 31.801 32.500 -0.124 0.000 0.717 214 K HN 0.455 nan 8.250 nan 0.000 0.442 215 A N 1.043 123.843 122.820 -0.033 0.000 1.898 215 A HA -0.047 4.274 4.320 0.001 0.000 0.216 215 A C 2.479 180.045 177.584 -0.031 0.000 1.181 215 A CA 1.905 53.928 52.037 -0.023 0.000 0.620 215 A CB -0.994 18.009 19.000 0.005 0.000 0.819 215 A HN 0.373 nan 8.150 nan 0.000 0.442 216 G N -0.474 108.307 108.800 -0.031 0.000 2.418 216 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 216 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 216 G C 1.506 176.367 174.900 -0.065 0.000 1.158 216 G CA 1.213 46.286 45.100 -0.044 0.000 0.771 216 G HN 0.301 nan 8.290 nan 0.000 0.545 217 V N 0.882 120.759 119.914 -0.061 0.000 2.332 217 V HA -0.207 3.914 4.120 0.001 0.000 0.248 217 V C 2.740 178.801 176.094 -0.056 0.000 1.055 217 V CA 2.284 64.549 62.300 -0.059 0.000 1.038 217 V CB -0.473 31.322 31.823 -0.046 0.000 0.651 217 V HN 0.503 nan 8.190 nan 0.000 0.450 218 E N 0.430 120.600 120.200 -0.050 0.000 2.077 218 E HA -0.067 4.284 4.350 0.001 0.000 0.193 218 E C 1.404 177.964 176.600 -0.066 0.000 0.989 218 E CA 0.903 57.275 56.400 -0.045 0.000 0.800 218 E CB -0.248 29.429 29.700 -0.038 0.000 0.746 218 E HN 0.643 nan 8.360 nan 0.000 0.452 222 K N 1.920 122.219 120.400 -0.168 0.000 2.057 222 K HA 0.079 4.400 4.320 0.001 0.000 0.206 222 K C 1.860 178.331 176.600 -0.215 0.000 1.050 222 K CA 1.645 57.845 56.287 -0.145 0.000 0.935 222 K CB -0.200 32.239 32.500 -0.101 0.000 0.715 222 K HN 0.212 nan 8.250 nan 0.000 0.439 223 S N 1.533 117.068 115.700 -0.275 0.000 2.368 223 S HA -0.075 4.396 4.470 0.001 0.000 0.225 223 S C 1.918 176.252 174.600 -0.444 0.000 1.030 223 S CA 1.092 59.105 58.200 -0.312 0.000 0.999 223 S CB -0.158 62.855 63.200 -0.313 0.000 0.844 223 S HN 0.201 nan 8.310 nan 0.000 0.459 224 L N 0.863 121.664 121.223 -0.703 0.000 2.341 224 L HA 0.078 4.419 4.340 0.001 0.000 0.214 224 L C 2.677 179.178 176.870 -0.615 0.000 1.115 224 L CA 0.631 54.848 54.840 -1.037 0.000 0.820 224 L CB -0.633 40.279 42.059 -1.912 0.000 0.944 224 L HN 0.292 nan 8.230 nan 0.000 0.452 225 A N 0.593 123.200 122.820 -0.356 0.000 1.908 225 A HA -0.203 4.118 4.320 0.001 0.000 0.218 225 A C 2.535 180.112 177.584 -0.011 0.000 1.181 225 A CA 1.947 53.999 52.037 0.025 0.000 0.627 225 A CB -0.536 18.480 19.000 0.028 0.000 0.818 225 A HN 0.392 nan 8.150 nan 0.000 0.445 226 A N -0.793 121.967 122.820 -0.100 0.000 1.854 226 A HA -0.110 4.211 4.320 0.001 0.000 0.214 226 A C 2.060 179.612 177.584 -0.053 0.000 1.192 226 A CA 1.604 53.596 52.037 -0.075 0.000 0.611 226 A CB -0.525 18.415 19.000 -0.099 0.000 0.832 226 A HN 0.600 nan 8.150 nan 0.000 0.442 227 E N -1.980 118.148 120.200 -0.119 0.000 2.150 227 E HA -0.170 4.180 4.350 0.001 0.000 0.193 227 E C 0.846 177.578 176.600 0.219 0.000 0.985 227 E CA 0.974 57.341 56.400 -0.056 0.000 0.814 227 E CB -0.032 29.513 29.700 -0.259 0.000 0.752 227 E HN 0.773 nan 8.360 nan 0.000 0.466 228 W N -0.498 120.808 121.300 0.011 0.000 3.005 228 W HA 0.384 5.044 4.660 0.001 0.000 0.374 228 W C 1.564 178.174 176.519 0.152 0.000 1.076 228 W CA -0.103 57.339 57.345 0.161 0.000 1.794 228 W CB -0.134 29.502 29.460 0.293 0.000 1.113 228 W HN 0.076 nan 8.180 nan 0.000 0.584 229 G N 1.744 110.701 108.800 0.261 0.000 2.440 229 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 229 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 229 G C 1.626 176.574 174.900 0.080 0.000 1.154 229 G CA 1.457 46.654 45.100 0.162 0.000 0.767 229 G HN 0.386 nan 8.290 nan 0.000 0.552 230 K N -0.579 119.799 120.400 -0.036 0.000 2.362 230 K HA -0.125 4.196 4.320 0.001 0.000 0.202 230 K C 1.507 177.990 176.600 -0.195 0.000 1.045 230 K CA 1.325 57.509 56.287 -0.173 0.000 0.936 230 K CB -0.440 31.863 32.500 -0.328 0.000 0.747 230 K HN 0.509 nan 8.250 nan 0.000 0.467 231 Y N 1.102 121.437 120.300 0.058 0.000 2.458 231 Y HA 0.203 4.757 4.550 0.006 0.000 0.256 231 Y C 1.103 177.011 175.900 0.013 0.000 1.159 231 Y CA -0.256 57.837 58.100 -0.012 0.000 1.261 231 Y CB 0.943 39.326 38.460 -0.128 0.000 1.119 231 Y HN 0.392 nan 8.280 nan 0.000 0.524 235 F N 0.960 120.970 119.950 0.100 0.000 2.562 235 F HA 0.534 5.062 4.527 0.001 0.000 0.319 235 F C -0.403 175.422 175.800 0.041 0.000 1.154 235 F CA -0.535 57.523 58.000 0.097 0.000 0.931 235 F CB 2.278 41.282 39.000 0.006 0.000 1.198 235 F HN 0.441 nan 8.300 nan 0.000 0.444 236 N N 1.444 120.257 118.700 0.187 0.000 2.469 236 N HA 0.756 5.496 4.740 0.001 0.000 0.286 236 N C -1.693 173.874 175.510 0.096 0.000 1.275 236 N CA -0.688 52.427 53.050 0.108 0.000 0.790 236 N CB 2.900 41.418 38.487 0.052 0.000 1.446 236 N HN 0.212 nan 8.380 nan 0.000 0.501 237 V N 1.274 121.224 119.914 0.061 0.000 2.709 237 V HA 0.506 4.627 4.120 0.001 0.000 0.308 237 V C -0.364 175.749 176.094 0.031 0.000 1.062 237 V CA -0.671 61.654 62.300 0.043 0.000 0.901 237 V CB 2.107 33.947 31.823 0.028 0.000 1.003 237 V HN 0.497 nan 8.190 nan 0.000 0.425 238 I N 3.676 124.256 120.570 0.017 0.000 2.412 238 I HA 0.443 4.614 4.170 0.001 0.000 0.296 238 I C -0.114 176.012 176.117 0.015 0.000 0.987 238 I CA -0.441 60.871 61.300 0.019 0.000 1.180 238 I CB 1.685 39.674 38.000 -0.018 0.000 1.340 238 I HN 0.581 nan 8.210 nan 0.000 0.455 239 Q N 7.204 127.026 119.800 0.037 0.000 2.506 239 Q HA 0.343 4.683 4.340 0.001 0.000 0.242 239 Q C -2.473 173.564 176.000 0.061 0.000 1.060 239 Q CA -1.862 53.947 55.803 0.011 0.000 0.826 239 Q CB 1.147 29.880 28.738 -0.008 0.000 1.169 239 Q HN 0.295 nan 8.270 nan 0.000 0.521 240 P HA 0.116 nan 4.420 nan 0.000 0.278 240 P C 0.056 177.393 177.300 0.062 0.000 1.238 240 P CA -0.053 63.138 63.100 0.152 0.000 0.794 240 P CB 1.178 32.973 31.700 0.159 0.000 0.955 241 G N 2.454 111.279 108.800 0.042 0.000 2.574 241 G HA2 0.456 4.417 3.960 0.001 0.000 0.248 241 G HA3 0.456 4.417 3.960 0.001 0.000 0.248 241 G C -2.458 172.454 174.900 0.019 0.000 1.422 241 G CA -1.409 43.696 45.100 0.007 0.000 1.051 241 G HN 0.309 nan 8.290 nan 0.000 0.560 242 P HA 0.315 nan 4.420 nan 0.000 0.276 242 P C -0.661 176.643 177.300 0.006 0.000 1.264 242 P CA 0.117 63.221 63.100 0.008 0.000 0.769 242 P CB 0.626 32.314 31.700 -0.020 0.000 0.840 243 I N 2.727 123.322 120.570 0.041 0.000 2.437 243 I HA 0.226 4.396 4.170 0.001 0.000 0.298 243 I C 1.006 177.147 176.117 0.040 0.000 0.984 243 I CA -0.935 60.399 61.300 0.057 0.000 1.214 243 I CB 1.222 39.285 38.000 0.106 0.000 1.365 243 I HN 0.066 nan 8.210 nan 0.000 0.469 244 K N 5.399 125.820 120.400 0.034 0.000 2.315 244 K HA 0.124 4.445 4.320 0.001 0.000 0.281 244 K C -0.302 176.316 176.600 0.030 0.000 1.086 244 K CA 0.453 56.757 56.287 0.028 0.000 1.042 244 K CB -0.275 32.240 32.500 0.024 0.000 0.949 244 K HN 0.868 nan 8.250 nan 0.000 0.450 253 D N 1.818 122.233 120.400 0.025 0.000 2.460 253 D HA 0.388 5.028 4.640 0.001 0.000 0.268 253 D C -1.139 175.185 176.300 0.039 0.000 1.153 253 D CA -1.251 52.787 54.000 0.063 0.000 0.929 253 D CB 1.312 42.202 40.800 0.150 0.000 1.015 253 D HN 0.168 nan 8.370 nan 0.000 0.502 254 P HA -0.032 nan 4.420 nan 0.000 0.221 254 P C 1.014 178.325 177.300 0.019 0.000 1.155 254 P CA 0.765 63.872 63.100 0.011 0.000 0.812 254 P CB 0.270 31.968 31.700 -0.004 0.000 0.801 255 T N -4.679 109.891 114.554 0.026 0.000 3.044 255 T HA 0.358 4.708 4.350 0.001 0.000 0.255 255 T C 1.673 176.396 174.700 0.037 0.000 1.073 255 T CA 0.793 62.910 62.100 0.028 0.000 1.125 255 T CB -0.433 68.451 68.868 0.027 0.000 0.908 255 T HN 0.242 nan 8.240 nan 0.000 0.480 256 G N 1.272 110.104 108.800 0.054 0.000 2.213 256 G HA2 -0.340 3.621 3.960 0.001 0.000 0.236 256 G HA3 -0.340 3.621 3.960 0.001 0.000 0.236 256 G C 1.139 176.078 174.900 0.065 0.000 0.991 256 G CA 0.905 46.037 45.100 0.054 0.000 0.629 256 G HN 0.791 nan 8.290 nan 0.000 0.517 257 T N -1.708 112.893 114.554 0.079 0.000 2.951 257 T HA 0.151 4.502 4.350 0.001 0.000 0.268 257 T C 1.937 176.712 174.700 0.125 0.000 1.073 257 T CA 1.518 63.667 62.100 0.082 0.000 1.134 257 T CB -0.172 68.740 68.868 0.073 0.000 0.884 257 T HN 0.479 nan 8.240 nan 0.000 0.479 258 F N 2.268 122.214 119.950 -0.007 0.000 2.146 258 F HA 0.127 4.655 4.527 0.001 0.000 0.298 258 F C 2.438 178.235 175.800 -0.005 0.000 1.096 258 F CA 1.057 59.052 58.000 -0.009 0.000 1.275 258 F CB -0.371 38.621 39.000 -0.013 0.000 1.008 258 F HN 0.164 nan 8.300 nan 0.000 0.480 259 E N 0.200 120.395 120.200 -0.009 0.000 2.110 259 E HA -0.258 4.092 4.350 0.001 0.000 0.193 259 E C 2.316 178.858 176.600 -0.096 0.000 0.988 259 E CA 1.012 57.360 56.400 -0.087 0.000 0.804 259 E CB -0.165 29.531 29.700 -0.006 0.000 0.745 259 E HN 0.264 nan 8.360 nan 0.000 0.458 260 K N 0.899 121.272 120.400 -0.045 0.000 2.097 260 K HA -0.128 4.193 4.320 0.001 0.000 0.206 260 K C 0.811 177.372 176.600 -0.064 0.000 1.049 260 K CA 0.733 56.999 56.287 -0.036 0.000 0.933 260 K CB 0.018 32.516 32.500 -0.002 0.000 0.717 260 K HN 0.000 nan 8.250 nan 0.000 0.442 264 G N 0.839 109.609 108.800 -0.051 0.000 2.470 264 G HA2 -0.164 3.797 3.960 0.001 0.000 0.220 264 G HA3 -0.164 3.797 3.960 0.001 0.000 0.220 264 G C 1.409 176.292 174.900 -0.028 0.000 1.121 264 G CA 0.575 45.658 45.100 -0.029 0.000 0.766 264 G HN 0.209 nan 8.290 nan 0.000 0.553 265 R N -0.482 119.989 120.500 -0.048 0.000 2.388 265 R HA 0.328 4.669 4.340 0.001 0.000 0.247 265 R C -0.223 176.050 176.300 -0.047 0.000 0.931 265 R CA -0.120 55.956 56.100 -0.040 0.000 1.082 265 R CB 0.186 30.457 30.300 -0.047 0.000 1.135 265 R HN 0.296 nan 8.270 nan 0.000 0.525 266 I N 0.916 121.454 120.570 -0.054 0.000 2.390 266 I HA 0.229 4.399 4.170 0.001 0.000 0.283 266 I C -1.843 174.234 176.117 -0.067 0.000 1.016 266 I CA -2.488 58.767 61.300 -0.074 0.000 1.151 266 I CB 2.054 39.998 38.000 -0.093 0.000 1.293 266 I HN -0.256 nan 8.210 nan 0.000 0.458 267 P HA -0.179 nan 4.420 nan 0.000 0.216 267 P C 1.388 178.629 177.300 -0.098 0.000 1.154 267 P CA 1.562 64.622 63.100 -0.067 0.000 0.865 267 P CB 0.191 31.828 31.700 -0.105 0.000 0.789 268 C N -2.768 116.373 119.300 -0.265 0.000 2.456 268 C HA 0.274 4.735 4.460 0.001 0.000 0.279 268 C C 1.820 176.818 174.990 0.015 0.000 1.427 268 C CA 0.988 59.781 59.018 -0.376 0.000 1.778 268 C CB -1.793 25.607 27.740 -0.566 0.000 1.842 268 C HN 0.481 nan 8.230 nan 0.000 0.531 269 G N 1.416 110.215 108.800 -0.002 0.000 2.160 269 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 269 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 269 G C -0.057 174.857 174.900 0.024 0.000 1.022 269 G CA 0.453 45.579 45.100 0.042 0.000 0.741 269 G HN 0.820 nan 8.290 nan 0.000 0.508 270 R N -1.978 118.512 120.500 -0.016 0.000 2.774 270 R HA 0.696 5.037 4.340 0.001 0.000 0.279 270 R C -0.482 175.784 176.300 -0.058 0.000 1.022 270 R CA -1.345 54.742 56.100 -0.021 0.000 0.855 270 R CB 0.603 30.905 30.300 0.004 0.000 1.279 270 R HN 0.153 nan 8.270 nan 0.000 0.485 271 L N 0.706 121.900 121.223 -0.047 0.000 2.456 271 L HA 0.527 4.868 4.340 0.001 0.000 0.257 271 L C 1.082 177.915 176.870 -0.062 0.000 1.162 271 L CA -0.292 54.514 54.840 -0.057 0.000 0.808 271 L CB 0.772 42.813 42.059 -0.029 0.000 1.136 271 L HN 0.909 nan 8.230 nan 0.000 0.466 272 G N -0.284 108.470 108.800 -0.077 0.000 2.547 272 G HA2 0.513 4.474 3.960 0.001 0.000 0.291 272 G HA3 0.513 4.474 3.960 0.001 0.000 0.291 272 G C -0.421 174.518 174.900 0.065 0.000 1.211 272 G CA -0.190 44.875 45.100 -0.058 0.000 0.950 272 G HN 0.642 nan 8.290 nan 0.000 0.504 273 T N -2.992 111.651 114.554 0.148 0.000 2.908 273 T HA 0.395 4.746 4.350 0.001 0.000 0.290 273 T C 1.189 175.984 174.700 0.157 0.000 1.034 273 T CA -0.502 61.674 62.100 0.126 0.000 1.010 273 T CB 1.634 70.556 68.868 0.090 0.000 1.068 273 T HN 0.208 nan 8.240 nan 0.000 0.481 274 V N 1.395 121.362 119.914 0.087 0.000 2.392 274 V HA -0.144 3.977 4.120 0.001 0.000 0.249 274 V C 2.606 178.713 176.094 0.021 0.000 1.059 274 V CA 2.054 64.381 62.300 0.045 0.000 1.051 274 V CB -1.053 30.781 31.823 0.019 0.000 0.658 274 V HN 0.911 nan 8.190 nan 0.000 0.455 275 E N 0.013 120.235 120.200 0.036 0.000 2.072 275 E HA -0.171 4.180 4.350 0.001 0.000 0.191 275 E C 2.248 178.865 176.600 0.028 0.000 0.985 275 E CA 1.216 57.630 56.400 0.024 0.000 0.801 275 E CB -0.214 29.505 29.700 0.031 0.000 0.750 275 E HN 0.658 nan 8.360 nan 0.000 0.452 276 E N 0.179 120.432 120.200 0.088 0.000 2.031 276 E HA -0.202 4.149 4.350 0.001 0.000 0.193 276 E C 2.119 178.673 176.600 -0.078 0.000 0.994 276 E CA 0.973 57.458 56.400 0.143 0.000 0.800 276 E CB -0.177 29.757 29.700 0.391 0.000 0.752 276 E HN 0.128 nan 8.360 nan 0.000 0.447 277 L N 0.873 121.947 121.223 -0.247 0.000 2.079 277 L HA -0.183 4.158 4.340 0.001 0.000 0.210 277 L C 2.205 178.867 176.870 -0.347 0.000 1.081 277 L CA 2.001 56.422 54.840 -0.699 0.000 0.752 277 L CB -0.343 41.469 42.059 -0.412 0.000 0.896 277 L HN 0.051 nan 8.230 nan 0.000 0.433 278 A N -0.667 122.054 122.820 -0.165 0.000 1.930 278 A HA -0.184 4.137 4.320 0.001 0.000 0.217 278 A C 2.107 179.651 177.584 -0.066 0.000 1.175 278 A CA 1.659 53.633 52.037 -0.105 0.000 0.627 278 A CB -0.723 18.238 19.000 -0.066 0.000 0.815 278 A HN 0.586 nan 8.150 nan 0.000 0.443 279 N N -0.157 118.517 118.700 -0.044 0.000 2.084 279 N HA -0.132 4.608 4.740 0.001 0.000 0.190 279 N C 1.640 177.178 175.510 0.047 0.000 1.030 279 N CA 1.473 54.534 53.050 0.018 0.000 0.849 279 N CB -0.520 37.980 38.487 0.022 0.000 1.012 279 N HN 0.405 nan 8.380 nan 0.000 0.423 280 L N 1.267 122.462 121.223 -0.046 0.000 2.012 280 L HA -0.081 4.260 4.340 0.001 0.000 0.210 280 L C 2.096 179.008 176.870 0.070 0.000 1.073 280 L CA 1.779 56.625 54.840 0.010 0.000 0.748 280 L CB -1.090 40.860 42.059 -0.182 0.000 0.891 280 L HN 0.134 nan 8.230 nan 0.000 0.431 281 A N -0.365 122.430 122.820 -0.041 0.000 1.865 281 A HA -0.181 4.139 4.320 0.001 0.000 0.217 281 A C 2.476 180.076 177.584 0.027 0.000 1.191 281 A CA 2.359 54.376 52.037 -0.033 0.000 0.623 281 A CB -1.383 17.563 19.000 -0.090 0.000 0.826 281 A HN 0.610 nan 8.150 nan 0.000 0.444 282 A N -1.208 121.648 122.820 0.061 0.000 1.908 282 A HA -0.058 4.263 4.320 0.001 0.000 0.218 282 A C 2.053 179.849 177.584 0.353 0.000 1.181 282 A CA 1.769 53.909 52.037 0.170 0.000 0.627 282 A CB -0.781 18.327 19.000 0.180 0.000 0.818 282 A HN 0.787 nan 8.150 nan 0.000 0.445 283 F N 0.800 120.845 119.950 0.157 0.000 2.065 283 F HA -0.189 4.338 4.527 0.000 0.000 0.298 283 F C 1.841 177.732 175.800 0.150 0.000 1.112 283 F CA 1.941 60.030 58.000 0.148 0.000 1.212 283 F CB -0.558 38.487 39.000 0.075 0.000 0.975 283 F HN 0.139 nan 8.300 nan 0.000 0.476 284 L N -0.678 120.429 121.223 -0.193 0.000 2.265 284 L HA -0.250 4.090 4.340 0.001 0.000 0.215 284 L C 2.131 178.910 176.870 -0.151 0.000 1.117 284 L CA 0.954 55.624 54.840 -0.283 0.000 0.782 284 L CB -0.753 41.258 42.059 -0.081 0.000 0.914 284 L HN 0.312 nan 8.230 nan 0.000 0.441 285 C N -1.316 117.972 119.300 -0.020 0.000 2.799 285 C HA 0.114 4.575 4.460 0.001 0.000 0.267 285 C C 1.785 176.871 174.990 0.159 0.000 1.257 285 C CA -0.457 58.591 59.018 0.049 0.000 1.702 285 C CB -0.821 26.942 27.740 0.039 0.000 1.934 285 C HN 0.534 nan 8.230 nan 0.000 0.594 286 S N 1.151 116.947 115.700 0.159 0.000 2.614 286 S HA 0.147 4.617 4.470 0.001 0.000 0.265 286 S C 0.482 175.040 174.600 -0.069 0.000 1.303 286 S CA 0.030 58.256 58.200 0.043 0.000 1.000 286 S CB 0.587 63.862 63.200 0.124 0.000 0.935 286 S HN 0.322 nan 8.310 nan 0.000 0.551 287 D N 0.155 120.441 120.400 -0.190 0.000 2.312 287 D HA -0.013 4.628 4.640 0.001 0.000 0.211 287 D C 1.235 177.433 176.300 -0.171 0.000 0.964 287 D CA 0.959 54.840 54.000 -0.198 0.000 0.877 287 D CB -0.397 40.242 40.800 -0.269 0.000 0.924 287 D HN 0.685 nan 8.370 nan 0.000 0.515 288 Y N 0.958 121.237 120.300 -0.034 0.000 2.315 288 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 288 Y C 2.128 178.041 175.900 0.022 0.000 1.154 288 Y CA 0.955 59.084 58.100 0.049 0.000 1.229 288 Y CB -0.240 38.324 38.460 0.173 0.000 0.980 288 Y HN -0.060 nan 8.280 nan 0.000 0.540 289 A N -0.796 122.009 122.820 -0.024 0.000 2.545 289 A HA 0.195 4.516 4.320 0.001 0.000 0.277 289 A C 1.830 179.402 177.584 -0.019 0.000 1.301 289 A CA 0.399 52.347 52.037 -0.147 0.000 0.935 289 A CB -0.740 17.919 19.000 -0.567 0.000 1.093 289 A HN 0.317 nan 8.150 nan 0.000 0.519 290 S N -2.023 113.703 115.700 0.043 0.000 2.493 290 S HA -0.180 4.291 4.470 0.001 0.000 0.243 290 S C 1.135 175.851 174.600 0.193 0.000 0.991 290 S CA 0.995 59.243 58.200 0.080 0.000 0.957 290 S CB -0.464 62.773 63.200 0.061 0.000 0.756 290 S HN 0.727 nan 8.310 nan 0.000 0.521 291 W N 1.572 122.875 121.300 0.006 0.000 3.220 291 W HA 0.523 5.182 4.660 -0.000 0.000 0.328 291 W C -0.394 176.144 176.519 0.030 0.000 1.205 291 W CA -1.323 56.036 57.345 0.025 0.000 1.773 291 W CB 0.154 29.635 29.460 0.036 0.000 1.086 291 W HN 0.094 nan 8.180 nan 0.000 0.622 292 I N 3.122 123.709 120.570 0.027 0.000 2.337 292 I HA 0.127 4.297 4.170 0.001 0.000 0.291 292 I C -0.166 175.905 176.117 -0.077 0.000 1.046 292 I CA -0.025 61.245 61.300 -0.050 0.000 1.324 292 I CB 0.299 38.289 38.000 -0.016 0.000 1.409 292 I HN -0.155 nan 8.210 nan 0.000 0.494 293 N N 4.419 123.047 118.700 -0.120 0.000 2.503 293 N HA 0.402 5.143 4.740 0.001 0.000 0.287 293 N C 0.068 175.545 175.510 -0.055 0.000 1.096 293 N CA 0.318 53.330 53.050 -0.063 0.000 0.936 293 N CB 1.873 40.306 38.487 -0.089 0.000 1.570 293 N HN 0.697 nan 8.380 nan 0.000 0.504 294 G N 1.181 109.992 108.800 0.019 0.000 2.143 294 G HA2 -0.069 3.891 3.960 0.001 0.000 0.248 294 G HA3 -0.069 3.891 3.960 0.001 0.000 0.248 294 G C 0.293 175.190 174.900 -0.005 0.000 0.991 294 G CA 0.363 45.465 45.100 0.002 0.000 0.689 294 G HN 0.977 nan 8.290 nan 0.000 0.522 295 A N -0.838 121.985 122.820 0.005 0.000 2.304 295 A HA 0.772 5.093 4.320 0.001 0.000 0.271 295 A C 0.200 177.801 177.584 0.027 0.000 1.091 295 A CA 0.267 52.312 52.037 0.014 0.000 0.812 295 A CB 1.393 20.408 19.000 0.025 0.000 1.056 295 A HN 1.232 nan 8.150 nan 0.000 0.489 296 V N 2.768 122.699 119.914 0.028 0.000 2.447 296 V HA 0.320 4.441 4.120 0.001 0.000 0.292 296 V C -0.693 175.426 176.094 0.042 0.000 1.021 296 V CA 0.048 62.365 62.300 0.029 0.000 0.850 296 V CB 1.019 32.850 31.823 0.014 0.000 1.005 296 V HN 0.686 nan 8.190 nan 0.000 0.426 297 I N 4.680 125.284 120.570 0.056 0.000 2.354 297 I HA 0.395 4.565 4.170 0.001 0.000 0.286 297 I C 0.365 176.538 176.117 0.094 0.000 1.007 297 I CA -0.601 60.747 61.300 0.080 0.000 1.167 297 I CB 1.356 39.418 38.000 0.104 0.000 1.320 297 I HN 0.443 nan 8.210 nan 0.000 0.458 298 K N 5.694 126.144 120.400 0.082 0.000 2.412 298 K HA 0.169 4.490 4.320 0.001 0.000 0.281 298 K C -0.818 175.876 176.600 0.156 0.000 1.027 298 K CA 0.126 56.465 56.287 0.086 0.000 0.989 298 K CB 0.872 33.395 32.500 0.039 0.000 0.935 298 K HN 0.392 nan 8.250 nan 0.000 0.475 299 F N 5.084 125.027 119.950 -0.012 0.000 2.564 299 F HA 0.165 4.692 4.527 0.000 0.000 0.368 299 F C -0.544 175.240 175.800 -0.026 0.000 1.127 299 F CA -0.775 57.216 58.000 -0.014 0.000 1.170 299 F CB 0.482 39.480 39.000 -0.002 0.000 1.397 299 F HN 0.574 nan 8.300 nan 0.000 0.493 300 D N 1.907 122.126 120.400 -0.302 0.000 2.583 300 D HA 0.144 4.785 4.640 0.001 0.000 0.282 300 D C 1.307 177.450 176.300 -0.261 0.000 1.485 300 D CA 0.368 54.229 54.000 -0.232 0.000 0.834 300 D CB -0.240 40.505 40.800 -0.092 0.000 1.258 300 D HN 0.729 nan 8.370 nan 0.000 0.470 301 G N 0.655 109.243 108.800 -0.355 0.000 2.200 301 G HA2 -0.099 3.862 3.960 0.001 0.000 0.267 301 G HA3 -0.099 3.862 3.960 0.001 0.000 0.267 301 G C 1.316 176.055 174.900 -0.269 0.000 0.993 301 G CA 1.049 45.950 45.100 -0.333 0.000 0.701 301 G HN 1.533 nan 8.290 nan 0.000 0.524 302 G N -0.869 107.815 108.800 -0.194 0.000 2.157 302 G HA2 -0.282 3.679 3.960 0.001 0.000 0.248 302 G HA3 -0.282 3.679 3.960 0.001 0.000 0.248 302 G C 0.815 175.661 174.900 -0.090 0.000 0.979 302 G CA 1.386 46.406 45.100 -0.133 0.000 0.650 302 G HN 1.183 nan 8.290 nan 0.000 0.529 303 E N 0.039 120.184 120.200 -0.092 0.000 2.038 303 E HA -0.215 4.135 4.350 0.001 0.000 0.195 303 E C 2.055 178.639 176.600 -0.026 0.000 1.000 303 E CA 1.796 58.162 56.400 -0.057 0.000 0.803 303 E CB -0.142 29.525 29.700 -0.055 0.000 0.750 303 E HN 0.422 nan 8.360 nan 0.000 0.448 304 E N 0.183 120.372 120.200 -0.019 0.000 2.058 304 E HA -0.185 4.165 4.350 0.001 0.000 0.194 304 E C 2.158 178.761 176.600 0.005 0.000 0.997 304 E CA 1.720 58.122 56.400 0.004 0.000 0.801 304 E CB -0.365 29.341 29.700 0.010 0.000 0.746 304 E HN 0.358 nan 8.360 nan 0.000 0.450 305 V N -0.704 119.207 119.914 -0.005 0.000 2.490 305 V HA -0.171 3.950 4.120 0.001 0.000 0.250 305 V C 2.379 178.479 176.094 0.009 0.000 1.061 305 V CA 1.811 64.114 62.300 0.004 0.000 1.064 305 V CB -0.738 31.085 31.823 -0.001 0.000 0.670 305 V HN 0.290 nan 8.190 nan 0.000 0.461 306 L N 0.994 122.217 121.223 -0.000 0.000 1.988 306 L HA -0.024 4.317 4.340 0.001 0.000 0.207 306 L C 2.529 179.408 176.870 0.016 0.000 1.071 306 L CA 2.521 57.366 54.840 0.008 0.000 0.744 306 L CB -0.359 41.697 42.059 -0.004 0.000 0.893 306 L HN 0.518 nan 8.230 nan 0.000 0.433 307 I N -2.468 118.108 120.570 0.010 0.000 2.394 307 I HA -0.162 4.009 4.170 0.001 0.000 0.251 307 I C 2.311 178.438 176.117 0.017 0.000 1.136 307 I CA 1.549 62.858 61.300 0.014 0.000 1.425 307 I CB -0.711 37.299 38.000 0.016 0.000 1.079 307 I HN 0.376 nan 8.210 nan 0.000 0.425 308 S N 1.004 116.717 115.700 0.020 0.000 2.496 308 S HA 0.184 4.655 4.470 0.001 0.000 0.224 308 S C 1.400 176.015 174.600 0.023 0.000 0.996 308 S CA 0.078 58.291 58.200 0.021 0.000 0.927 308 S CB -0.830 62.385 63.200 0.025 0.000 0.774 308 S HN 0.541 nan 8.310 nan 0.000 0.524 309 G N 1.102 109.922 108.800 0.033 0.000 2.351 309 G HA2 0.280 4.241 3.960 0.001 0.000 0.287 309 G HA3 0.280 4.241 3.960 0.001 0.000 0.287 309 G C 0.354 175.282 174.900 0.048 0.000 1.159 309 G CA -0.486 44.648 45.100 0.056 0.000 0.929 309 G HN 0.387 nan 8.290 nan 0.000 0.435 310 E N 1.695 121.913 120.200 0.030 0.000 2.136 310 E HA -0.218 4.132 4.350 0.001 0.000 0.202 310 E C 0.730 177.189 176.600 -0.234 0.000 1.019 310 E CA 1.389 57.716 56.400 -0.122 0.000 0.819 310 E CB -0.031 29.563 29.700 -0.176 0.000 0.739 310 E HN 0.633 nan 8.360 nan 0.000 0.458 311 F N -0.330 119.646 119.950 0.043 0.000 2.653 311 F HA 0.180 4.707 4.527 0.000 0.000 0.304 311 F C 1.468 177.311 175.800 0.072 0.000 1.092 311 F CA -0.384 57.653 58.000 0.061 0.000 1.279 311 F CB 0.348 39.392 39.000 0.073 0.000 1.044 311 F HN -0.094 nan 8.300 nan 0.000 0.564 312 N N 0.830 119.635 118.700 0.175 0.000 2.364 312 N HA -0.147 4.594 4.740 0.001 0.000 0.183 312 N C 1.385 176.962 175.510 0.112 0.000 1.022 312 N CA 1.345 54.475 53.050 0.132 0.000 0.883 312 N CB -0.336 38.201 38.487 0.084 0.000 0.965 312 N HN 0.409 nan 8.380 nan 0.000 0.438 313 D N -0.157 120.295 120.400 0.086 0.000 2.350 313 D HA -0.112 4.529 4.640 0.001 0.000 0.216 313 D C 1.433 177.787 176.300 0.090 0.000 0.968 313 D CA 0.192 54.230 54.000 0.063 0.000 0.894 313 D CB -0.361 40.453 40.800 0.023 0.000 0.909 313 D HN 0.091 nan 8.370 nan 0.000 0.520 314 L N 0.878 122.199 121.223 0.163 0.000 2.622 314 L HA 0.056 4.397 4.340 0.001 0.000 0.233 314 L C 2.331 179.347 176.870 0.243 0.000 1.156 314 L CA 0.527 55.494 54.840 0.212 0.000 0.866 314 L CB -0.712 41.578 42.059 0.385 0.000 0.980 314 L HN 0.184 nan 8.230 nan 0.000 0.448 315 R N -1.147 119.462 120.500 0.182 0.000 2.237 315 R HA -0.097 4.244 4.340 0.001 0.000 0.219 315 R C 1.442 177.818 176.300 0.127 0.000 1.080 315 R CA 0.733 56.933 56.100 0.167 0.000 0.995 315 R CB -0.316 30.052 30.300 0.113 0.000 0.875 315 R HN 0.187 nan 8.270 nan 0.000 0.462 316 K N 1.162 121.609 120.400 0.078 0.000 2.167 316 K HA 0.074 4.395 4.320 0.001 0.000 0.203 316 K C 0.744 177.342 176.600 -0.003 0.000 1.052 316 K CA 0.384 56.690 56.287 0.031 0.000 0.956 316 K CB -0.118 32.385 32.500 0.005 0.000 0.735 316 K HN 0.031 nan 8.250 nan 0.000 0.451 317 V N 4.101 123.982 119.914 -0.054 0.000 2.584 317 V HA -0.092 4.028 4.120 0.001 0.000 0.303 317 V C 0.924 176.958 176.094 -0.100 0.000 1.035 317 V CA 0.362 62.516 62.300 -0.244 0.000 1.172 317 V CB -0.233 31.145 31.823 -0.742 0.000 0.896 317 V HN 0.392 nan 8.190 nan 0.000 0.486 318 T N 2.637 117.123 114.554 -0.114 0.000 2.849 318 T HA 0.225 4.576 4.350 0.001 0.000 0.284 318 T C 1.105 175.871 174.700 0.109 0.000 1.004 318 T CA -0.690 61.420 62.100 0.016 0.000 1.021 318 T CB 1.137 70.003 68.868 -0.004 0.000 1.013 318 T HN 0.620 nan 8.240 nan 0.000 0.527 319 K N 0.688 121.197 120.400 0.180 0.000 2.044 319 K HA -0.229 4.092 4.320 0.001 0.000 0.210 319 K C 1.981 178.683 176.600 0.171 0.000 1.049 319 K CA 2.244 58.664 56.287 0.221 0.000 0.927 319 K CB -0.290 32.288 32.500 0.130 0.000 0.713 319 K HN 0.772 nan 8.250 nan 0.000 0.443 320 E N 0.418 120.669 120.200 0.085 0.000 2.072 320 E HA -0.177 4.174 4.350 0.001 0.000 0.191 320 E C 2.154 178.775 176.600 0.034 0.000 0.985 320 E CA 1.111 57.543 56.400 0.054 0.000 0.801 320 E CB -0.177 29.538 29.700 0.025 0.000 0.750 320 E HN 0.356 nan 8.360 nan 0.000 0.452 321 Q N -0.344 119.439 119.800 -0.028 0.000 2.135 321 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 321 Q C 1.809 177.742 176.000 -0.112 0.000 0.981 321 Q CA 1.423 57.151 55.803 -0.125 0.000 0.856 321 Q CB -0.258 28.327 28.738 -0.256 0.000 0.902 321 Q HN 0.457 nan 8.270 nan 0.000 0.425 322 W N 0.947 122.251 121.300 0.006 0.000 2.402 322 W HA -0.137 4.524 4.660 0.001 0.000 0.286 322 W C 1.470 177.989 176.519 0.000 0.000 1.221 322 W CA 0.156 57.503 57.345 0.003 0.000 1.257 322 W CB 0.152 29.613 29.460 0.001 0.000 1.120 322 W HN 0.099 nan 8.180 nan 0.000 0.551 323 D N -0.720 119.809 120.400 0.215 0.000 2.392 323 D HA -0.071 4.570 4.640 0.001 0.000 0.228 323 D C 1.565 177.916 176.300 0.084 0.000 1.003 323 D CA 1.164 55.239 54.000 0.125 0.000 0.917 323 D CB -0.011 40.842 40.800 0.089 0.000 0.890 323 D HN 0.195 nan 8.370 nan 0.000 0.532 324 T N -0.365 114.235 114.554 0.076 0.000 3.071 324 T HA 0.140 4.491 4.350 0.001 0.000 0.239 324 T C 2.240 176.975 174.700 0.057 0.000 0.997 324 T CA -0.166 61.962 62.100 0.046 0.000 1.134 324 T CB 0.307 69.183 68.868 0.014 0.000 0.928 324 T HN 0.056 nan 8.240 nan 0.000 0.453 325 I N 1.688 122.306 120.570 0.079 0.000 2.286 325 I HA -0.097 4.074 4.170 0.001 0.000 0.248 325 I C 2.398 178.587 176.117 0.120 0.000 1.115 325 I CA 1.093 62.452 61.300 0.098 0.000 1.392 325 I CB -0.342 37.732 38.000 0.123 0.000 1.065 325 I HN 0.074 nan 8.210 nan 0.000 0.418 326 E N 0.703 120.990 120.200 0.145 0.000 2.358 326 E HA -0.069 4.282 4.350 0.001 0.000 0.195 326 E C 1.044 177.680 176.600 0.059 0.000 1.010 326 E CA 0.542 57.001 56.400 0.097 0.000 0.856 326 E CB -0.138 29.616 29.700 0.090 0.000 0.795 326 E HN 0.447 nan 8.360 nan 0.000 0.504 327 E N 0.810 121.044 120.200 0.058 0.000 2.354 327 E HA 0.103 4.453 4.350 0.001 0.000 0.260 327 E C -0.392 176.227 176.600 0.032 0.000 1.405 327 E CA -0.096 56.327 56.400 0.038 0.000 1.728 327 E CB 0.022 29.743 29.700 0.035 0.000 1.471 327 E HN -0.028 nan 8.360 nan 0.000 0.441 328 L N 0.000 121.243 121.223 0.033 0.000 2.949 328 L HA 0.000 4.341 4.340 0.001 0.000 0.249 328 L CA 0.000 54.856 54.840 0.027 0.000 0.813 328 L CB 0.000 42.077 42.059 0.030 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502