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 2dub_1_C DATA FIRST_RESID 32 DATA SEQUENCE NFQYIITEKK GKNSSVGLIQ LNRPKALNAL CNGLIEELNQ ALETFEEDPA DATA SEQUENCE VGAIVLTGGE KAFAAGADIK EMQNRTFQDC YSXXXXXHWD HITRIKKPVI DATA SEQUENCE AAVNGYALGG GCELAMMCDI IYAGEKAQFG QPEILLGTIP GAGGTQRLTR DATA SEQUENCE AVGKSLAMEM VLTGDRISAQ DAKQAGLVSK IFPVETLVEE AIQCAEKIAN DATA SEQUENCE NSKIIVAMAK ESVNAAFEMT LTEGNKLEKK LFYSTFATDD RREGMSAFVE DATA SEQUENCE KRKANFKDH 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.366 175.510 -0.240 0.000 1.280 32 N CA 0.000 52.876 53.050 -0.290 0.000 0.885 32 N CB 0.000 38.227 38.487 -0.434 0.000 1.341 33 F N 2.280 122.180 119.950 -0.083 0.000 2.399 33 F HA 0.591 5.118 4.527 -0.000 0.000 0.334 33 F C 1.611 177.315 175.800 -0.160 0.000 1.097 33 F CA -0.522 57.419 58.000 -0.100 0.000 1.076 33 F CB 2.053 41.012 39.000 -0.069 0.000 1.162 33 F HN 0.426 nan 8.300 nan 0.000 0.495 34 Q N 1.795 121.569 119.800 -0.043 0.000 2.259 34 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 34 Q C 0.836 176.525 176.000 -0.519 0.000 0.938 34 Q CA 1.301 56.857 55.803 -0.411 0.000 0.872 34 Q CB 0.167 28.435 28.738 -0.783 0.000 0.971 34 Q HN 0.771 nan 8.270 nan 0.000 0.494 35 Y N -0.241 120.057 120.300 -0.002 0.000 2.430 35 Y HA 0.290 4.840 4.550 -0.000 0.000 0.248 35 Y C 1.117 176.968 175.900 -0.081 0.000 1.108 35 Y CA -0.446 57.623 58.100 -0.052 0.000 1.264 35 Y CB 0.621 39.030 38.460 -0.085 0.000 1.172 35 Y HN -0.010 nan 8.280 nan 0.000 0.520 36 I N -2.218 118.361 120.570 0.015 0.000 2.892 36 I HA 0.635 4.805 4.170 -0.000 0.000 0.306 36 I C -1.109 175.048 176.117 0.067 0.000 1.078 36 I CA -1.313 59.971 61.300 -0.027 0.000 1.032 36 I CB 2.899 40.786 38.000 -0.189 0.000 1.229 36 I HN -0.233 nan 8.210 nan 0.000 0.435 37 I N 3.408 124.019 120.570 0.068 0.000 2.410 37 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 37 I C 0.007 176.203 176.117 0.131 0.000 1.009 37 I CA -0.269 61.094 61.300 0.106 0.000 1.111 37 I CB 2.146 40.190 38.000 0.072 0.000 1.262 37 I HN 0.814 nan 8.210 nan 0.000 0.443 38 T N 2.631 117.287 114.554 0.170 0.000 2.950 38 T HA 0.863 5.213 4.350 -0.000 0.000 0.288 38 T C -0.758 174.075 174.700 0.221 0.000 1.035 38 T CA -0.594 61.636 62.100 0.215 0.000 1.028 38 T CB 2.248 71.196 68.868 0.134 0.000 1.109 38 T HN 0.759 nan 8.240 nan 0.000 0.514 39 E N -0.133 120.274 120.200 0.344 0.000 2.470 39 E HA 0.351 4.701 4.350 -0.000 0.000 0.287 39 E C -1.777 174.960 176.600 0.228 0.000 1.126 39 E CA -1.148 55.400 56.400 0.246 0.000 0.902 39 E CB 0.758 30.537 29.700 0.132 0.000 1.196 39 E HN 0.479 nan 8.360 nan 0.000 0.430 40 K N 1.815 122.311 120.400 0.160 0.000 2.276 40 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 40 K C -0.564 176.039 176.600 0.005 0.000 1.044 40 K CA -0.288 56.027 56.287 0.046 0.000 0.944 40 K CB 0.791 33.333 32.500 0.069 0.000 1.012 40 K HN 0.312 nan 8.250 nan 0.000 0.472 41 K N 1.014 121.387 120.400 -0.045 0.000 2.372 41 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 41 K C -0.308 176.268 176.600 -0.040 0.000 1.055 41 K CA -0.605 55.663 56.287 -0.030 0.000 0.879 41 K CB 1.500 33.983 32.500 -0.028 0.000 1.384 41 K HN 0.738 nan 8.250 nan 0.000 0.465 42 G N 1.134 109.918 108.800 -0.027 0.000 2.846 42 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.660 42 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.660 42 G C -0.602 174.289 174.900 -0.016 0.000 1.464 42 G CA -0.421 44.664 45.100 -0.025 0.000 0.891 42 G HN 0.532 nan 8.290 nan 0.000 0.552 43 K N 0.996 121.391 120.400 -0.009 0.000 2.530 43 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 43 K C 1.232 177.831 176.600 -0.002 0.000 1.004 43 K CA 0.771 57.057 56.287 -0.002 0.000 1.071 43 K CB -0.083 32.419 32.500 0.003 0.000 0.876 43 K HN 0.707 nan 8.250 nan 0.000 0.487 44 N N 1.625 120.327 118.700 0.002 0.000 2.708 44 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 44 N C -0.939 174.572 175.510 0.002 0.000 1.123 44 N CA 1.367 54.420 53.050 0.005 0.000 0.739 44 N CB -1.255 37.238 38.487 0.009 0.000 1.113 44 N HN 0.693 nan 8.380 nan 0.000 0.561 45 S N -2.158 113.539 115.700 -0.005 0.000 3.631 45 S HA -0.207 4.263 4.470 -0.000 0.000 0.366 45 S C 1.145 175.728 174.600 -0.029 0.000 0.993 45 S CA 0.861 59.054 58.200 -0.012 0.000 1.167 45 S CB -1.482 61.723 63.200 0.008 0.000 0.909 45 S HN 0.747 nan 8.310 nan 0.000 0.478 46 S N -1.889 113.788 115.700 -0.038 0.000 2.524 46 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 46 S C 0.578 175.116 174.600 -0.103 0.000 0.987 46 S CA -0.002 58.169 58.200 -0.048 0.000 0.909 46 S CB 0.279 63.465 63.200 -0.024 0.000 0.781 46 S HN 0.413 nan 8.310 nan 0.000 0.521 47 V N 2.253 122.087 119.914 -0.133 0.000 2.394 47 V HA 0.679 4.799 4.120 -0.000 0.000 0.282 47 V C 0.642 176.507 176.094 -0.381 0.000 1.031 47 V CA -0.572 61.606 62.300 -0.203 0.000 0.881 47 V CB 0.980 32.722 31.823 -0.135 0.000 0.982 47 V HN 0.387 nan 8.190 nan 0.000 0.451 48 G N 4.812 113.210 108.800 -0.669 0.000 2.350 48 G HA2 0.512 4.472 3.960 -0.000 0.000 0.306 48 G HA3 0.512 4.472 3.960 -0.000 0.000 0.306 48 G C -0.896 173.539 174.900 -0.773 0.000 1.094 48 G CA -0.310 43.824 45.100 -1.611 0.000 0.953 48 G HN 0.508 nan 8.290 nan 0.000 0.420 49 L N 4.184 125.233 121.223 -0.290 0.000 2.264 49 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 49 L C -0.418 176.628 176.870 0.293 0.000 1.044 49 L CA -1.078 53.788 54.840 0.043 0.000 0.807 49 L CB 0.860 42.943 42.059 0.039 0.000 1.192 49 L HN 0.401 nan 8.230 nan 0.000 0.425 50 I N 5.032 125.746 120.570 0.239 0.000 2.406 50 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 50 I C -0.504 175.668 176.117 0.092 0.000 0.999 50 I CA -0.495 60.927 61.300 0.204 0.000 1.124 50 I CB 1.806 39.916 38.000 0.183 0.000 1.289 50 I HN 0.613 nan 8.210 nan 0.000 0.441 51 Q N 7.212 127.046 119.800 0.058 0.000 2.325 51 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 51 Q C -1.457 174.524 176.000 -0.032 0.000 1.020 51 Q CA -0.755 55.055 55.803 0.013 0.000 0.785 51 Q CB 1.786 30.546 28.738 0.036 0.000 1.259 51 Q HN 0.622 nan 8.270 nan 0.000 0.452 52 L N 3.585 124.749 121.223 -0.099 0.000 2.455 52 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 52 L C 0.114 176.954 176.870 -0.050 0.000 1.174 52 L CA 0.061 54.832 54.840 -0.114 0.000 0.869 52 L CB 0.188 42.112 42.059 -0.225 0.000 1.130 52 L HN 0.670 nan 8.230 nan 0.000 0.474 53 N N 2.864 121.563 118.700 -0.001 0.000 2.765 53 N HA 0.209 4.949 4.740 -0.000 0.000 0.277 53 N C -0.494 175.061 175.510 0.075 0.000 1.750 53 N CA -0.236 52.832 53.050 0.031 0.000 0.827 53 N CB 0.366 38.874 38.487 0.036 0.000 1.200 53 N HN 0.444 nan 8.380 nan 0.000 0.494 54 R N 1.421 121.954 120.500 0.055 0.000 2.701 54 R HA 0.277 4.617 4.340 -0.000 0.000 0.281 54 R C -1.753 174.567 176.300 0.034 0.000 1.367 54 R CA -1.416 54.733 56.100 0.081 0.000 1.510 54 R CB 0.599 30.932 30.300 0.054 0.000 1.306 54 R HN 0.183 nan 8.270 nan 0.000 0.682 55 P HA -0.232 nan 4.420 nan 0.000 0.216 55 P C 0.583 177.898 177.300 0.024 0.000 1.150 55 P CA 1.294 64.410 63.100 0.026 0.000 0.843 55 P CB 0.359 32.075 31.700 0.026 0.000 0.787 56 K N -0.174 120.242 120.400 0.027 0.000 2.057 56 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 56 K C 1.913 178.520 176.600 0.011 0.000 1.049 56 K CA 1.565 57.865 56.287 0.022 0.000 0.931 56 K CB -0.372 32.145 32.500 0.028 0.000 0.714 56 K HN 0.049 nan 8.250 nan 0.000 0.440 57 A N 0.203 123.026 122.820 0.005 0.000 2.507 57 A HA 0.222 4.542 4.320 -0.000 0.000 0.270 57 A C 0.317 177.889 177.584 -0.021 0.000 1.318 57 A CA -0.239 51.789 52.037 -0.015 0.000 0.924 57 A CB -0.282 18.699 19.000 -0.031 0.000 1.061 57 A HN 0.381 nan 8.150 nan 0.000 0.516 58 L N -0.891 120.330 121.223 -0.002 0.000 3.742 58 L HA -0.341 3.999 4.340 -0.000 0.000 0.431 58 L C 0.379 177.243 176.870 -0.010 0.000 1.220 58 L CA 0.686 55.532 54.840 0.010 0.000 0.863 58 L CB -2.122 39.945 42.059 0.014 0.000 1.751 58 L HN 0.807 nan 8.230 nan 0.000 0.922 59 N N -2.885 115.797 118.700 -0.031 0.000 2.741 59 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 59 N C 0.556 176.011 175.510 -0.091 0.000 1.115 59 N CA 0.526 53.533 53.050 -0.072 0.000 0.724 59 N CB -0.411 38.014 38.487 -0.104 0.000 1.090 59 N HN 0.723 nan 8.380 nan 0.000 0.558 60 A N 0.510 123.283 122.820 -0.079 0.000 2.566 60 A HA 0.169 4.489 4.320 -0.000 0.000 0.245 60 A C 0.750 178.260 177.584 -0.125 0.000 1.056 60 A CA 0.247 52.232 52.037 -0.086 0.000 0.757 60 A CB 0.102 19.055 19.000 -0.079 0.000 0.979 60 A HN 0.370 nan 8.150 nan 0.000 0.508 61 L N 4.427 125.584 121.223 -0.111 0.000 2.400 61 L HA 0.066 4.406 4.340 -0.000 0.000 0.262 61 L C 0.883 177.661 176.870 -0.154 0.000 1.309 61 L CA -0.599 54.160 54.840 -0.135 0.000 1.186 61 L CB -1.402 40.602 42.059 -0.091 0.000 1.375 61 L HN 0.872 nan 8.230 nan 0.000 0.433 62 C N -0.501 118.662 119.300 -0.228 0.000 2.580 62 C HA 0.164 4.624 4.460 -0.000 0.000 0.371 62 C C 1.962 176.818 174.990 -0.224 0.000 1.308 62 C CA -0.699 58.181 59.018 -0.230 0.000 2.428 62 C CB 0.453 28.008 27.740 -0.308 0.000 2.529 62 C HN 0.814 nan 8.230 nan 0.000 0.657 63 N N 0.952 119.557 118.700 -0.159 0.000 2.137 63 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 63 N C 1.914 177.354 175.510 -0.117 0.000 1.017 63 N CA 2.215 55.196 53.050 -0.115 0.000 0.859 63 N CB -0.327 38.116 38.487 -0.074 0.000 1.002 63 N HN 0.960 nan 8.380 nan 0.000 0.428 64 G N 0.304 109.011 108.800 -0.155 0.000 2.402 64 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 64 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 64 G C 1.326 176.198 174.900 -0.048 0.000 1.162 64 G CA 0.792 45.875 45.100 -0.029 0.000 0.777 64 G HN 0.338 nan 8.290 nan 0.000 0.539 65 L N 1.089 122.095 121.223 -0.362 0.000 2.046 65 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 65 L C 2.438 179.215 176.870 -0.156 0.000 1.077 65 L CA 1.288 55.991 54.840 -0.227 0.000 0.747 65 L CB -0.794 41.040 42.059 -0.376 0.000 0.896 65 L HN 0.108 nan 8.230 nan 0.000 0.432 66 I N 0.091 120.569 120.570 -0.153 0.000 2.226 66 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 66 I C 2.596 178.647 176.117 -0.110 0.000 1.100 66 I CA 1.251 62.482 61.300 -0.115 0.000 1.374 66 I CB -1.143 36.802 38.000 -0.090 0.000 1.057 66 I HN 0.435 nan 8.210 nan 0.000 0.413 67 E N 0.591 120.735 120.200 -0.093 0.000 2.077 67 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 67 E C 2.085 178.613 176.600 -0.120 0.000 0.989 67 E CA 1.178 57.529 56.400 -0.081 0.000 0.800 67 E CB 0.116 29.798 29.700 -0.029 0.000 0.746 67 E HN 0.516 nan 8.360 nan 0.000 0.452 68 E N 0.209 120.297 120.200 -0.185 0.000 2.072 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 68 E C 2.197 178.450 176.600 -0.578 0.000 0.982 68 E CA 0.569 56.659 56.400 -0.516 0.000 0.803 68 E CB -0.082 29.192 29.700 -0.711 0.000 0.755 68 E HN 0.155 nan 8.360 nan 0.000 0.453 69 L N 2.054 123.070 121.223 -0.345 0.000 2.012 69 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 69 L C 1.622 178.407 176.870 -0.141 0.000 1.073 69 L CA 1.798 56.502 54.840 -0.227 0.000 0.748 69 L CB -0.496 41.481 42.059 -0.136 0.000 0.891 69 L HN -0.028 nan 8.230 nan 0.000 0.431 70 N N -0.465 118.155 118.700 -0.133 0.000 2.166 70 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 70 N C 1.875 177.307 175.510 -0.130 0.000 1.019 70 N CA 1.372 54.339 53.050 -0.138 0.000 0.856 70 N CB -0.227 38.097 38.487 -0.273 0.000 0.993 70 N HN 0.561 nan 8.380 nan 0.000 0.426 71 Q N 0.189 119.925 119.800 -0.107 0.000 2.020 71 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 71 Q C 2.066 178.083 176.000 0.030 0.000 0.982 71 Q CA 1.655 57.465 55.803 0.012 0.000 0.838 71 Q CB -0.168 28.688 28.738 0.198 0.000 0.899 71 Q HN 0.400 nan 8.270 nan 0.000 0.423 72 A N 0.545 123.347 122.820 -0.030 0.000 1.908 72 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 72 A C 2.031 179.545 177.584 -0.118 0.000 1.181 72 A CA 1.301 53.271 52.037 -0.113 0.000 0.627 72 A CB -0.800 18.109 19.000 -0.151 0.000 0.818 72 A HN 0.351 nan 8.150 nan 0.000 0.445 73 L N -0.992 120.245 121.223 0.022 0.000 1.994 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 73 L C 2.750 179.709 176.870 0.148 0.000 1.071 73 L CA 1.437 56.363 54.840 0.142 0.000 0.745 73 L CB -0.544 41.617 42.059 0.171 0.000 0.892 73 L HN 0.285 nan 8.230 nan 0.000 0.431 74 E N -0.217 120.052 120.200 0.114 0.000 2.085 74 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 74 E C 2.192 178.837 176.600 0.074 0.000 0.994 74 E CA 1.677 58.145 56.400 0.113 0.000 0.801 74 E CB -0.367 29.372 29.700 0.065 0.000 0.743 74 E HN 0.403 nan 8.360 nan 0.000 0.453 75 T N 0.765 115.326 114.554 0.012 0.000 2.674 75 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 75 T C 1.577 176.314 174.700 0.061 0.000 1.039 75 T CA 1.037 63.119 62.100 -0.029 0.000 1.150 75 T CB -0.335 68.438 68.868 -0.158 0.000 0.864 75 T HN 0.065 nan 8.240 nan 0.000 0.427 76 F N 1.501 121.490 119.950 0.065 0.000 2.216 76 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 76 F C 2.423 178.249 175.800 0.043 0.000 1.085 76 F CA 0.701 58.731 58.000 0.051 0.000 1.326 76 F CB -0.829 38.202 39.000 0.052 0.000 1.027 76 F HN 0.219 nan 8.300 nan 0.000 0.497 77 E N 0.628 120.971 120.200 0.238 0.000 2.106 77 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 77 E C 1.692 178.359 176.600 0.112 0.000 0.984 77 E CA 1.644 58.132 56.400 0.148 0.000 0.806 77 E CB -0.239 29.535 29.700 0.124 0.000 0.750 77 E HN 0.441 nan 8.360 nan 0.000 0.458 78 E N 0.163 120.426 120.200 0.106 0.000 2.481 78 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 78 E C -0.186 176.462 176.600 0.079 0.000 1.047 78 E CA 0.239 56.685 56.400 0.076 0.000 0.867 78 E CB 0.141 29.876 29.700 0.058 0.000 0.858 78 E HN 0.171 nan 8.360 nan 0.000 0.513 79 D N 1.103 121.573 120.400 0.117 0.000 2.374 79 D HA 0.026 4.666 4.640 -0.000 0.000 0.240 79 D C -1.828 174.524 176.300 0.085 0.000 1.229 79 D CA -2.438 51.632 54.000 0.117 0.000 0.895 79 D CB 1.171 42.092 40.800 0.201 0.000 1.046 79 D HN -0.139 nan 8.370 nan 0.000 0.498 80 P HA -0.096 nan 4.420 nan 0.000 0.221 80 P C 0.725 178.049 177.300 0.039 0.000 1.145 80 P CA 0.850 63.976 63.100 0.042 0.000 0.795 80 P CB 0.250 31.968 31.700 0.031 0.000 0.775 81 A N -1.237 121.609 122.820 0.044 0.000 2.169 81 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 81 A C 0.924 178.518 177.584 0.015 0.000 1.153 81 A CA 0.410 52.466 52.037 0.032 0.000 0.756 81 A CB -0.445 18.576 19.000 0.035 0.000 0.813 81 A HN 0.040 nan 8.150 nan 0.000 0.471 82 V N -0.028 119.898 119.914 0.019 0.000 2.407 82 V HA 0.485 4.605 4.120 -0.000 0.000 0.278 82 V C 1.390 177.472 176.094 -0.019 0.000 1.037 82 V CA 0.412 62.694 62.300 -0.029 0.000 0.900 82 V CB 1.182 32.981 31.823 -0.040 0.000 0.983 82 V HN 0.351 nan 8.190 nan 0.000 0.459 83 G N 3.191 111.968 108.800 -0.039 0.000 2.784 83 G HA2 0.572 4.532 3.960 -0.000 0.000 0.208 83 G HA3 0.572 4.532 3.960 -0.000 0.000 0.208 83 G C 0.294 175.171 174.900 -0.039 0.000 1.120 83 G CA 0.736 45.821 45.100 -0.026 0.000 0.774 83 G HN 0.980 nan 8.290 nan 0.000 0.528 84 A N -0.379 122.398 122.820 -0.071 0.000 2.574 84 A HA 0.733 5.053 4.320 -0.000 0.000 0.297 84 A C -1.582 175.927 177.584 -0.125 0.000 1.062 84 A CA -0.553 51.439 52.037 -0.075 0.000 0.686 84 A CB 1.188 20.148 19.000 -0.067 0.000 1.285 84 A HN 0.100 nan 8.150 nan 0.000 0.403 85 I N 1.033 121.549 120.570 -0.091 0.000 2.493 85 I HA 0.551 4.721 4.170 -0.000 0.000 0.298 85 I C -0.695 175.387 176.117 -0.057 0.000 0.998 85 I CA -1.042 60.196 61.300 -0.103 0.000 1.137 85 I CB 2.111 40.117 38.000 0.010 0.000 1.310 85 I HN 0.317 nan 8.210 nan 0.000 0.445 86 V N 6.293 126.176 119.914 -0.052 0.000 2.409 86 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 86 V C -0.591 175.542 176.094 0.065 0.000 1.020 86 V CA -0.632 61.664 62.300 -0.008 0.000 0.848 86 V CB 1.805 33.612 31.823 -0.026 0.000 0.990 86 V HN 0.389 nan 8.190 nan 0.000 0.430 87 L N 5.363 126.656 121.223 0.117 0.000 2.296 87 L HA 0.885 5.225 4.340 -0.000 0.000 0.286 87 L C -0.150 176.893 176.870 0.288 0.000 1.023 87 L CA 0.871 55.818 54.840 0.177 0.000 0.812 87 L CB 1.800 43.986 42.059 0.211 0.000 1.223 87 L HN 0.769 nan 8.230 nan 0.000 0.421 88 T N 2.228 116.893 114.554 0.185 0.000 2.787 88 T HA 0.842 5.192 4.350 -0.000 0.000 0.297 88 T C -0.283 174.398 174.700 -0.032 0.000 1.221 88 T CA 0.045 62.283 62.100 0.230 0.000 1.006 88 T CB 1.330 70.312 68.868 0.189 0.000 1.328 88 T HN 0.827 nan 8.240 nan 0.000 0.509 89 G N -0.052 108.749 108.800 0.003 0.000 3.356 89 G HA2 0.697 4.657 3.960 -0.000 0.000 0.178 89 G HA3 0.697 4.657 3.960 -0.000 0.000 0.178 89 G C 0.376 175.281 174.900 0.009 0.000 1.130 89 G CA 0.070 45.110 45.100 -0.101 0.000 0.800 89 G HN 0.980 nan 8.290 nan 0.000 0.669 90 G N -1.323 107.487 108.800 0.017 0.000 2.537 90 G HA2 0.420 4.380 3.960 -0.000 0.000 0.297 90 G HA3 0.420 4.380 3.960 -0.000 0.000 0.297 90 G C 0.553 175.483 174.900 0.050 0.000 1.310 90 G CA 0.547 45.667 45.100 0.034 0.000 1.027 90 G HN 0.573 nan 8.290 nan 0.000 0.505 91 E N -0.995 119.227 120.200 0.037 0.000 2.230 91 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 91 E C 1.886 178.490 176.600 0.006 0.000 0.987 91 E CA 0.628 57.045 56.400 0.028 0.000 0.841 91 E CB 0.027 29.739 29.700 0.021 0.000 0.783 91 E HN 0.419 nan 8.360 nan 0.000 0.481 92 K N -0.130 120.279 120.400 0.014 0.000 2.284 92 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 92 K C -0.495 176.121 176.600 0.027 0.000 1.048 92 K CA 0.733 57.020 56.287 -0.001 0.000 0.987 92 K CB 0.677 33.203 32.500 0.043 0.000 0.800 92 K HN 0.116 nan 8.250 nan 0.000 0.486 93 A N 0.168 123.033 122.820 0.075 0.000 2.491 93 A HA 0.291 4.611 4.320 -0.000 0.000 0.293 93 A C -0.411 177.247 177.584 0.124 0.000 1.047 93 A CA -0.709 51.410 52.037 0.137 0.000 0.735 93 A CB 0.254 19.371 19.000 0.195 0.000 1.281 93 A HN 0.163 nan 8.150 nan 0.000 0.398 94 F N 2.840 122.792 119.950 0.002 0.000 2.098 94 F HA 0.456 4.983 4.527 -0.000 0.000 0.294 94 F C 0.893 176.699 175.800 0.009 0.000 1.107 94 F CA 1.676 59.675 58.000 -0.002 0.000 1.234 94 F CB 0.226 39.209 39.000 -0.029 0.000 1.002 94 F HN 1.142 nan 8.300 nan 0.000 0.472 95 A N -0.829 122.066 122.820 0.125 0.000 2.528 95 A HA 0.601 4.921 4.320 -0.000 0.000 0.306 95 A C 0.150 177.787 177.584 0.089 0.000 1.042 95 A CA -0.153 51.894 52.037 0.016 0.000 0.950 95 A CB -0.269 18.688 19.000 -0.071 0.000 1.374 95 A HN 0.590 nan 8.150 nan 0.000 0.387 96 A N 1.146 123.986 122.820 0.033 0.000 2.239 96 A HA 0.539 4.859 4.320 -0.000 0.000 0.209 96 A C 1.442 179.009 177.584 -0.028 0.000 1.171 96 A CA 1.686 53.715 52.037 -0.013 0.000 0.768 96 A CB -0.440 18.513 19.000 -0.078 0.000 0.790 96 A HN 2.815 nan 8.150 nan 0.000 0.478 97 G N -2.935 105.860 108.800 -0.010 0.000 2.361 97 G HA2 0.528 4.488 3.960 -0.000 0.000 0.331 97 G HA3 0.528 4.488 3.960 -0.000 0.000 0.331 97 G C -0.159 174.723 174.900 -0.029 0.000 1.324 97 G CA -0.384 44.708 45.100 -0.013 0.000 0.984 97 G HN 1.195 nan 8.290 nan 0.000 0.586 98 A N -0.617 122.188 122.820 -0.026 0.000 2.325 98 A HA 0.607 4.927 4.320 -0.000 0.000 0.260 98 A C 0.300 177.853 177.584 -0.051 0.000 1.133 98 A CA 0.850 52.863 52.037 -0.040 0.000 0.801 98 A CB 0.219 19.202 19.000 -0.029 0.000 1.092 98 A HN 1.052 nan 8.150 nan 0.000 0.504 99 D N -0.406 119.957 120.400 -0.061 0.000 2.396 99 D HA 0.359 4.999 4.640 -0.000 0.000 0.225 99 D C 1.086 177.359 176.300 -0.045 0.000 1.121 99 D CA -0.525 53.437 54.000 -0.062 0.000 0.853 99 D CB 0.216 40.966 40.800 -0.082 0.000 1.043 99 D HN 0.237 nan 8.370 nan 0.000 0.500 100 I N 3.425 123.972 120.570 -0.038 0.000 2.226 100 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 100 I C 2.010 178.112 176.117 -0.025 0.000 1.100 100 I CA 1.252 62.535 61.300 -0.028 0.000 1.374 100 I CB -0.764 37.220 38.000 -0.026 0.000 1.057 100 I HN 0.460 nan 8.210 nan 0.000 0.413 101 K N 0.814 121.197 120.400 -0.028 0.000 2.113 101 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 101 K C 2.080 178.667 176.600 -0.023 0.000 1.047 101 K CA 1.443 57.716 56.287 -0.023 0.000 0.928 101 K CB -0.247 32.238 32.500 -0.024 0.000 0.716 101 K HN 0.327 nan 8.250 nan 0.000 0.446 102 E N -0.037 120.144 120.200 -0.031 0.000 2.150 102 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 102 E C 1.648 178.233 176.600 -0.024 0.000 0.985 102 E CA 1.267 57.648 56.400 -0.031 0.000 0.814 102 E CB 0.153 29.826 29.700 -0.045 0.000 0.752 102 E HN 0.380 nan 8.360 nan 0.000 0.466 103 M N -1.000 118.588 119.600 -0.020 0.000 2.414 103 M HA 0.133 4.613 4.480 -0.000 0.000 0.251 103 M C 2.046 178.343 176.300 -0.005 0.000 1.116 103 M CA 0.204 55.496 55.300 -0.013 0.000 1.056 103 M CB 0.062 32.655 32.600 -0.011 0.000 1.388 103 M HN -0.084 nan 8.290 nan 0.000 0.487 104 Q N 2.414 122.210 119.800 -0.006 0.000 2.197 104 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 104 Q C 0.902 176.904 176.000 0.004 0.000 0.993 104 Q CA 2.158 57.960 55.803 -0.002 0.000 0.883 104 Q CB -0.085 28.650 28.738 -0.005 0.000 0.916 104 Q HN 0.596 nan 8.270 nan 0.000 0.418 105 N N 0.044 118.745 118.700 0.002 0.000 2.280 105 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 105 N C -0.328 175.187 175.510 0.010 0.000 1.109 105 N CA 0.107 53.161 53.050 0.006 0.000 0.855 105 N CB 0.314 38.802 38.487 0.003 0.000 0.974 105 N HN 0.128 nan 8.380 nan 0.000 0.482 106 R N 1.229 121.734 120.500 0.009 0.000 2.641 106 R HA 0.172 4.512 4.340 -0.000 0.000 0.269 106 R C 0.999 177.317 176.300 0.029 0.000 1.074 106 R CA 0.190 56.296 56.100 0.010 0.000 1.133 106 R CB 0.103 30.404 30.300 0.002 0.000 1.029 106 R HN 0.136 nan 8.270 nan 0.000 0.488 107 T N -2.539 112.035 114.554 0.034 0.000 2.919 107 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 107 T C 1.039 175.799 174.700 0.099 0.000 1.020 107 T CA -0.824 61.321 62.100 0.075 0.000 0.994 107 T CB 0.713 69.627 68.868 0.076 0.000 1.180 107 T HN 0.442 nan 8.240 nan 0.000 0.566 108 F N 1.551 121.518 119.950 0.029 0.000 2.069 108 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 108 F C 2.529 178.371 175.800 0.071 0.000 1.113 108 F CA 1.694 59.720 58.000 0.044 0.000 1.214 108 F CB -0.848 38.169 39.000 0.027 0.000 0.978 108 F HN 0.615 nan 8.300 nan 0.000 0.474 109 Q N 0.633 120.345 119.800 -0.148 0.000 2.152 109 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 109 Q C 1.908 177.806 176.000 -0.171 0.000 0.985 109 Q CA 2.126 57.796 55.803 -0.222 0.000 0.863 109 Q CB -0.523 28.221 28.738 0.010 0.000 0.904 109 Q HN 0.460 nan 8.270 nan 0.000 0.422 110 D N -0.601 119.743 120.400 -0.093 0.000 2.092 110 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 110 D C 1.865 178.103 176.300 -0.103 0.000 0.994 110 D CA 1.133 55.092 54.000 -0.069 0.000 0.828 110 D CB -0.544 40.236 40.800 -0.034 0.000 0.963 110 D HN 0.282 nan 8.370 nan 0.000 0.450 111 C N -0.172 119.054 119.300 -0.123 0.000 2.401 111 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 111 C C 1.878 176.760 174.990 -0.181 0.000 1.233 111 C CA 0.219 59.163 59.018 -0.124 0.000 1.753 111 C CB -1.124 26.570 27.740 -0.078 0.000 2.029 111 C HN 0.313 nan 8.230 nan 0.000 0.478 112 Y N 1.466 121.540 120.300 -0.376 0.000 2.928 112 Y HA 0.384 4.934 4.550 -0.000 0.000 0.390 112 Y C 0.556 176.327 175.900 -0.216 0.000 1.101 112 Y CA 0.087 57.990 58.100 -0.328 0.000 1.777 112 Y CB -0.509 37.631 38.460 -0.534 0.000 1.720 112 Y HN 0.239 nan 8.280 nan 0.000 0.484 120 W N 1.100 122.406 121.300 0.010 0.000 2.338 120 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 120 W C 1.354 177.892 176.519 0.032 0.000 1.212 120 W CA 1.704 59.056 57.345 0.011 0.000 1.264 120 W CB 0.006 29.465 29.460 -0.002 0.000 1.142 120 W HN 0.936 nan 8.180 nan 0.000 0.512 121 D N -2.057 118.364 120.400 0.034 0.000 2.894 121 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 121 D C 1.257 177.581 176.300 0.039 0.000 1.291 121 D CA 0.299 54.316 54.000 0.028 0.000 0.840 121 D CB -1.659 39.143 40.800 0.004 0.000 1.044 121 D HN 0.590 nan 8.370 nan 0.000 0.484 122 H N 0.549 119.616 119.070 -0.005 0.000 2.436 122 H HA 0.054 4.610 4.556 -0.000 0.000 0.294 122 H C 1.689 177.022 175.328 0.008 0.000 1.048 122 H CA 0.451 56.498 56.048 -0.001 0.000 1.353 122 H CB 0.310 30.069 29.762 -0.005 0.000 1.414 122 H HN 0.326 nan 8.280 nan 0.000 0.536 123 I N 1.871 122.473 120.570 0.053 0.000 2.530 123 I HA -0.234 3.936 4.170 -0.000 0.000 0.257 123 I C 2.013 178.102 176.117 -0.047 0.000 1.179 123 I CA 1.755 63.072 61.300 0.029 0.000 1.440 123 I CB -0.136 37.903 38.000 0.065 0.000 1.087 123 I HN 0.331 nan 8.210 nan 0.000 0.440 124 T N -2.780 111.730 114.554 -0.073 0.000 3.088 124 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 124 T C 1.706 176.342 174.700 -0.107 0.000 1.122 124 T CA 0.376 62.435 62.100 -0.069 0.000 1.095 124 T CB -0.241 68.598 68.868 -0.048 0.000 0.930 124 T HN 0.312 nan 8.240 nan 0.000 0.508 125 R N 0.171 120.541 120.500 -0.216 0.000 2.300 125 R HA 0.350 4.690 4.340 -0.000 0.000 0.199 125 R C 0.119 176.319 176.300 -0.167 0.000 0.920 125 R CA -0.100 55.864 56.100 -0.226 0.000 1.046 125 R CB 0.060 30.132 30.300 -0.379 0.000 0.984 125 R HN 0.348 nan 8.270 nan 0.000 0.493 126 I N 1.918 122.406 120.570 -0.137 0.000 2.533 126 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 126 I C 1.151 177.257 176.117 -0.018 0.000 1.109 126 I CA 0.472 61.745 61.300 -0.044 0.000 1.412 126 I CB 0.984 38.987 38.000 0.007 0.000 1.396 126 I HN 0.113 nan 8.210 nan 0.000 0.543 127 K N 4.807 125.205 120.400 -0.002 0.000 2.167 127 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 127 K C 0.491 177.095 176.600 0.005 0.000 1.052 127 K CA 0.550 56.838 56.287 0.001 0.000 0.956 127 K CB 0.195 32.699 32.500 0.006 0.000 0.735 127 K HN 0.495 nan 8.250 nan 0.000 0.451 128 K N 1.846 122.254 120.400 0.014 0.000 2.202 128 K HA 0.145 4.465 4.320 -0.000 0.000 0.264 128 K C -2.554 174.049 176.600 0.004 0.000 1.010 128 K CA -1.896 54.397 56.287 0.009 0.000 0.940 128 K CB 0.259 32.771 32.500 0.019 0.000 0.983 128 K HN -0.154 nan 8.250 nan 0.000 0.475 129 P HA 0.015 nan 4.420 nan 0.000 0.268 129 P C -0.977 176.314 177.300 -0.015 0.000 1.205 129 P CA -0.186 62.906 63.100 -0.014 0.000 0.771 129 P CB 0.586 32.271 31.700 -0.026 0.000 0.858 130 V N 4.958 124.866 119.914 -0.010 0.000 2.444 130 V HA 0.388 4.507 4.120 -0.000 0.000 0.294 130 V C 0.201 176.281 176.094 -0.024 0.000 1.022 130 V CA -0.441 61.858 62.300 -0.001 0.000 0.850 130 V CB 1.419 33.261 31.823 0.032 0.000 0.992 130 V HN 0.391 nan 8.190 nan 0.000 0.426 131 I N 3.768 124.308 120.570 -0.049 0.000 2.377 131 I HA 0.696 4.866 4.170 -0.000 0.000 0.293 131 I C 0.484 176.580 176.117 -0.034 0.000 0.987 131 I CA -0.523 60.714 61.300 -0.105 0.000 1.185 131 I CB 1.850 39.716 38.000 -0.224 0.000 1.341 131 I HN 0.679 nan 8.210 nan 0.000 0.455 132 A N 5.292 128.095 122.820 -0.027 0.000 2.260 132 A HA 0.756 5.076 4.320 -0.000 0.000 0.308 132 A C 0.026 177.625 177.584 0.026 0.000 1.254 132 A CA -0.491 51.565 52.037 0.032 0.000 0.874 132 A CB 0.670 19.628 19.000 -0.072 0.000 1.153 132 A HN 0.799 nan 8.150 nan 0.000 0.527 133 A N 3.369 126.267 122.820 0.129 0.000 2.582 133 A HA 0.542 4.862 4.320 -0.000 0.000 0.336 133 A C -0.278 177.406 177.584 0.167 0.000 1.445 133 A CA -0.322 51.815 52.037 0.166 0.000 0.997 133 A CB -0.166 18.935 19.000 0.169 0.000 1.148 133 A HN 0.809 nan 8.150 nan 0.000 0.514 134 V N 4.077 124.012 119.914 0.036 0.000 2.389 134 V HA 0.194 4.314 4.120 -0.000 0.000 0.264 134 V C -0.061 176.052 176.094 0.031 0.000 1.049 134 V CA -0.436 61.816 62.300 -0.079 0.000 0.932 134 V CB 0.526 32.179 31.823 -0.283 0.000 1.011 134 V HN 0.802 nan 8.190 nan 0.000 0.475 135 N N 3.344 122.097 118.700 0.087 0.000 2.321 135 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 135 N C 0.481 175.980 175.510 -0.018 0.000 1.048 135 N CA 0.970 54.043 53.050 0.039 0.000 0.836 135 N CB 2.132 40.662 38.487 0.072 0.000 1.269 135 N HN 0.883 nan 8.380 nan 0.000 0.486 136 G N 1.428 110.158 108.800 -0.117 0.000 2.547 136 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.271 136 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.271 136 G C -0.750 173.982 174.900 -0.280 0.000 1.209 136 G CA -0.035 44.917 45.100 -0.246 0.000 0.959 136 G HN 0.517 nan 8.290 nan 0.000 0.563 137 Y N 1.256 121.517 120.300 -0.065 0.000 2.442 137 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 137 Y C 1.074 176.929 175.900 -0.076 0.000 1.129 137 Y CA 0.430 58.476 58.100 -0.091 0.000 1.365 137 Y CB 1.153 39.590 38.460 -0.039 0.000 1.233 137 Y HN 1.102 nan 8.280 nan 0.000 0.529 138 A N 6.070 128.876 122.820 -0.022 0.000 3.082 138 A HA 0.616 4.936 4.320 -0.000 0.000 0.328 138 A C -1.102 176.493 177.584 0.019 0.000 1.089 138 A CA -0.550 51.466 52.037 -0.034 0.000 0.802 138 A CB -0.433 18.292 19.000 -0.459 0.000 1.138 138 A HN 0.717 nan 8.150 nan 0.000 0.474 139 L N 0.905 122.176 121.223 0.081 0.000 2.334 139 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 139 L C 1.344 178.248 176.870 0.057 0.000 1.013 139 L CA -0.242 54.635 54.840 0.061 0.000 0.816 139 L CB 1.410 43.477 42.059 0.014 0.000 1.278 139 L HN 0.858 nan 8.230 nan 0.000 0.431 140 G N 1.667 110.498 108.800 0.052 0.000 2.651 140 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.315 140 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.315 140 G C 0.932 175.865 174.900 0.055 0.000 1.258 140 G CA 0.515 45.639 45.100 0.041 0.000 1.002 140 G HN 1.062 nan 8.290 nan 0.000 0.551 141 G N 0.286 109.109 108.800 0.038 0.000 2.507 141 G HA2 0.109 4.069 3.960 -0.000 0.000 0.221 141 G HA3 0.109 4.069 3.960 -0.000 0.000 0.221 141 G C 1.881 176.833 174.900 0.086 0.000 1.119 141 G CA 2.131 47.257 45.100 0.044 0.000 0.751 141 G HN 1.791 nan 8.290 nan 0.000 0.574 142 G N -0.283 108.581 108.800 0.107 0.000 2.402 142 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 142 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 142 G C 1.944 177.006 174.900 0.269 0.000 1.162 142 G CA 1.298 46.526 45.100 0.214 0.000 0.777 142 G HN 0.507 nan 8.290 nan 0.000 0.539 143 C N 0.521 119.925 119.300 0.174 0.000 2.446 143 C HA 0.064 4.524 4.460 -0.000 0.000 0.277 143 C C 2.774 177.852 174.990 0.147 0.000 1.275 143 C CA 1.418 60.547 59.018 0.184 0.000 1.727 143 C CB -0.844 27.007 27.740 0.185 0.000 2.010 143 C HN 0.607 nan 8.230 nan 0.000 0.486 144 E N 0.120 120.386 120.200 0.110 0.000 2.110 144 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 144 E C 1.932 178.583 176.600 0.085 0.000 0.988 144 E CA 1.283 57.727 56.400 0.072 0.000 0.804 144 E CB -0.298 29.433 29.700 0.050 0.000 0.745 144 E HN 0.620 nan 8.360 nan 0.000 0.458 145 L N 0.985 122.294 121.223 0.142 0.000 2.046 145 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 145 L C 2.207 179.195 176.870 0.196 0.000 1.077 145 L CA 2.022 56.971 54.840 0.181 0.000 0.747 145 L CB -0.594 41.617 42.059 0.254 0.000 0.896 145 L HN 0.025 nan 8.230 nan 0.000 0.432 146 A N -0.651 122.280 122.820 0.184 0.000 1.933 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 146 A C 2.279 179.868 177.584 0.008 0.000 1.175 146 A CA 2.067 54.101 52.037 -0.004 0.000 0.628 146 A CB -0.606 18.264 19.000 -0.217 0.000 0.814 146 A HN 0.553 nan 8.150 nan 0.000 0.444 147 M N -1.384 118.228 119.600 0.019 0.000 2.374 147 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 147 M C 2.037 178.313 176.300 -0.040 0.000 1.067 147 M CA 1.046 56.329 55.300 -0.029 0.000 1.103 147 M CB -0.278 32.301 32.600 -0.036 0.000 1.402 147 M HN 0.419 nan 8.290 nan 0.000 0.444 148 M N -0.937 118.661 119.600 -0.004 0.000 2.492 148 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 148 M C 0.668 176.966 176.300 -0.003 0.000 1.090 148 M CA 0.161 55.455 55.300 -0.011 0.000 1.110 148 M CB -0.081 32.529 32.600 0.017 0.000 1.407 148 M HN 0.236 nan 8.290 nan 0.000 0.470 149 C N 1.421 120.729 119.300 0.012 0.000 2.656 149 C HA 0.003 4.463 4.460 -0.000 0.000 0.391 149 C C 1.710 176.694 174.990 -0.011 0.000 1.300 149 C CA -0.893 58.133 59.018 0.012 0.000 2.302 149 C CB 0.371 28.126 27.740 0.025 0.000 2.655 149 C HN 0.513 nan 8.230 nan 0.000 0.656 150 D N 0.560 120.955 120.400 -0.009 0.000 2.149 150 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 150 D C 0.354 176.649 176.300 -0.010 0.000 0.972 150 D CA 1.530 55.527 54.000 -0.005 0.000 0.835 150 D CB 0.193 40.992 40.800 -0.003 0.000 0.966 150 D HN 0.508 nan 8.370 nan 0.000 0.476 151 I N 0.374 120.924 120.570 -0.034 0.000 2.730 151 I HA 0.330 4.500 4.170 -0.000 0.000 0.298 151 I C -0.635 175.455 176.117 -0.045 0.000 1.089 151 I CA -0.715 60.562 61.300 -0.038 0.000 1.041 151 I CB 3.062 41.002 38.000 -0.099 0.000 1.235 151 I HN -0.305 nan 8.210 nan 0.000 0.423 152 I N 4.765 125.352 120.570 0.028 0.000 2.466 152 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 152 I C -1.404 174.890 176.117 0.295 0.000 1.026 152 I CA -0.734 60.606 61.300 0.067 0.000 1.078 152 I CB 1.688 39.691 38.000 0.004 0.000 1.249 152 I HN 0.326 nan 8.210 nan 0.000 0.429 153 Y N 4.058 124.401 120.300 0.072 0.000 2.377 153 Y HA 0.721 5.271 4.550 -0.000 0.000 0.339 153 Y C 0.272 176.255 175.900 0.138 0.000 1.011 153 Y CA -1.584 56.599 58.100 0.140 0.000 1.093 153 Y CB 2.159 40.767 38.460 0.247 0.000 1.201 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 A N 1.869 124.840 122.820 0.252 0.000 2.342 154 A HA 0.761 5.081 4.320 -0.000 0.000 0.323 154 A C 0.195 177.871 177.584 0.154 0.000 1.125 154 A CA -0.339 51.827 52.037 0.214 0.000 0.785 154 A CB 0.752 19.912 19.000 0.266 0.000 1.221 154 A HN 0.849 nan 8.150 nan 0.000 0.463 155 G N 0.127 109.004 108.800 0.128 0.000 2.503 155 G HA2 0.388 4.348 3.960 -0.000 0.000 0.257 155 G HA3 0.388 4.348 3.960 -0.000 0.000 0.257 155 G C 0.467 175.398 174.900 0.052 0.000 1.214 155 G CA -0.040 45.121 45.100 0.102 0.000 0.839 155 G HN 0.891 nan 8.290 nan 0.000 0.559 156 E N -0.020 120.203 120.200 0.038 0.000 2.208 156 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 156 E C 1.486 178.084 176.600 -0.004 0.000 1.014 156 E CA 1.434 57.840 56.400 0.010 0.000 0.819 156 E CB 0.114 29.819 29.700 0.009 0.000 0.735 156 E HN 0.496 nan 8.360 nan 0.000 0.469 157 K N -0.556 119.832 120.400 -0.020 0.000 2.576 157 K HA 0.343 4.663 4.320 -0.000 0.000 0.209 157 K C -0.194 176.342 176.600 -0.107 0.000 1.049 157 K CA -0.101 56.150 56.287 -0.059 0.000 1.140 157 K CB 1.245 33.699 32.500 -0.078 0.000 0.871 157 K HN -0.007 nan 8.250 nan 0.000 0.479 158 A N 1.548 124.325 122.820 -0.073 0.000 2.406 158 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 158 A C -0.213 177.265 177.584 -0.178 0.000 1.082 158 A CA 0.189 52.127 52.037 -0.165 0.000 0.786 158 A CB 0.417 19.351 19.000 -0.109 0.000 1.029 158 A HN 0.334 nan 8.150 nan 0.000 0.495 159 Q N -0.314 119.276 119.800 -0.350 0.000 2.271 159 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 159 Q C -1.972 173.833 176.000 -0.325 0.000 1.021 159 Q CA -0.156 55.546 55.803 -0.168 0.000 0.802 159 Q CB 2.060 30.767 28.738 -0.052 0.000 1.282 159 Q HN 0.649 nan 8.270 nan 0.000 0.431 160 F N 0.186 120.163 119.950 0.046 0.000 2.492 160 F HA 0.880 5.407 4.527 -0.000 0.000 0.327 160 F C 0.771 176.599 175.800 0.047 0.000 1.079 160 F CA -0.472 57.552 58.000 0.040 0.000 0.967 160 F CB 2.438 41.440 39.000 0.003 0.000 1.169 160 F HN 0.571 nan 8.300 nan 0.000 0.472 161 G N 1.286 110.209 108.800 0.206 0.000 2.489 161 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 161 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 161 G C -2.202 172.754 174.900 0.094 0.000 1.487 161 G CA -0.830 44.348 45.100 0.129 0.000 0.795 161 G HN 0.297 nan 8.290 nan 0.000 0.513 162 Q N 0.755 120.594 119.800 0.065 0.000 2.674 162 Q HA 0.273 4.613 4.340 -0.000 0.000 0.249 162 Q C -2.215 173.803 176.000 0.030 0.000 1.011 162 Q CA -1.616 54.214 55.803 0.046 0.000 0.734 162 Q CB 2.757 31.519 28.738 0.041 0.000 1.201 162 Q HN 0.430 nan 8.270 nan 0.000 0.498 163 P HA 0.038 nan 4.420 nan 0.000 0.253 163 P C 0.473 177.775 177.300 0.004 0.000 1.260 163 P CA 0.226 63.330 63.100 0.007 0.000 0.800 163 P CB 0.630 32.325 31.700 -0.007 0.000 1.162 164 E N 0.146 120.351 120.200 0.009 0.000 2.130 164 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 164 E C 1.710 178.314 176.600 0.007 0.000 0.998 164 E CA 0.911 57.315 56.400 0.007 0.000 0.806 164 E CB -0.966 28.742 29.700 0.012 0.000 0.738 164 E HN 0.188 nan 8.360 nan 0.000 0.459 165 I N 0.279 120.855 120.570 0.009 0.000 2.286 165 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 165 I C 1.592 177.712 176.117 0.005 0.000 1.115 165 I CA 1.268 62.572 61.300 0.008 0.000 1.392 165 I CB -0.057 37.948 38.000 0.009 0.000 1.065 165 I HN 0.100 nan 8.210 nan 0.000 0.418 166 L N -0.522 120.703 121.223 0.002 0.000 2.362 166 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 166 L C 1.741 178.609 176.870 -0.003 0.000 1.134 166 L CA 0.720 55.559 54.840 -0.001 0.000 0.807 166 L CB -0.546 41.511 42.059 -0.005 0.000 0.927 166 L HN 0.240 nan 8.230 nan 0.000 0.447 167 L N -0.521 120.701 121.223 -0.002 0.000 2.667 167 L HA 0.297 4.637 4.340 -0.000 0.000 0.232 167 L C 1.276 178.148 176.870 0.003 0.000 1.138 167 L CA 0.236 55.075 54.840 -0.002 0.000 0.921 167 L CB 0.024 42.081 42.059 -0.004 0.000 1.180 167 L HN 0.361 nan 8.230 nan 0.000 0.487 168 G N 0.428 109.231 108.800 0.005 0.000 2.147 168 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 168 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 168 G C 0.174 175.081 174.900 0.012 0.000 1.005 168 G CA 0.553 45.658 45.100 0.008 0.000 0.713 168 G HN 0.338 nan 8.290 nan 0.000 0.515 169 T N -0.776 113.786 114.554 0.013 0.000 2.778 169 T HA 0.743 5.093 4.350 -0.000 0.000 0.293 169 T C -0.235 174.475 174.700 0.017 0.000 1.144 169 T CA -0.057 62.054 62.100 0.018 0.000 1.010 169 T CB 1.486 70.366 68.868 0.019 0.000 1.325 169 T HN 1.245 nan 8.240 nan 0.000 0.515 170 I N -0.337 120.245 120.570 0.021 0.000 2.957 170 I HA 0.785 4.955 4.170 -0.000 0.000 0.310 170 I C -2.805 173.323 176.117 0.019 0.000 1.063 170 I CA -3.113 58.199 61.300 0.019 0.000 1.033 170 I CB 1.922 39.935 38.000 0.021 0.000 1.230 170 I HN 0.346 nan 8.210 nan 0.000 0.447 171 P HA 0.133 nan 4.420 nan 0.000 0.264 171 P C 0.333 177.643 177.300 0.017 0.000 1.183 171 P CA 0.170 63.280 63.100 0.018 0.000 0.763 171 P CB 0.629 32.340 31.700 0.018 0.000 0.807 172 G N 1.745 110.554 108.800 0.015 0.000 3.519 172 G HA2 0.373 4.333 3.960 -0.000 0.000 0.269 172 G HA3 0.373 4.333 3.960 -0.000 0.000 0.269 172 G C 0.405 175.310 174.900 0.008 0.000 1.028 172 G CA 0.114 45.223 45.100 0.014 0.000 0.809 172 G HN 0.604 nan 8.290 nan 0.000 0.521 173 A N -0.199 122.626 122.820 0.009 0.000 3.129 173 A HA 0.593 4.913 4.320 -0.000 0.000 0.282 173 A C 1.315 178.900 177.584 0.001 0.000 0.948 173 A CA 0.515 52.555 52.037 0.006 0.000 1.027 173 A CB -0.421 18.586 19.000 0.011 0.000 1.123 173 A HN 1.415 nan 8.150 nan 0.000 0.485 174 G N -0.892 107.906 108.800 -0.004 0.000 2.159 174 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.256 174 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.256 174 G C 1.319 176.209 174.900 -0.017 0.000 0.977 174 G CA 0.729 45.819 45.100 -0.018 0.000 0.652 174 G HN 1.546 nan 8.290 nan 0.000 0.531 175 G N 0.239 109.039 108.800 -0.001 0.000 2.442 175 G HA2 0.025 3.985 3.960 -0.000 0.000 0.219 175 G HA3 0.025 3.985 3.960 -0.000 0.000 0.219 175 G C 1.819 176.719 174.900 -0.001 0.000 1.141 175 G CA 2.331 47.434 45.100 0.006 0.000 0.763 175 G HN 1.524 nan 8.290 nan 0.000 0.554 176 T N -2.933 111.621 114.554 -0.001 0.000 3.081 176 T HA 0.146 4.496 4.350 -0.000 0.000 0.255 176 T C 2.034 176.729 174.700 -0.009 0.000 1.113 176 T CA 0.825 62.925 62.100 -0.001 0.000 1.082 176 T CB 0.209 69.080 68.868 0.006 0.000 0.939 176 T HN 0.172 nan 8.240 nan 0.000 0.506 177 Q N 1.212 120.999 119.800 -0.021 0.000 2.263 177 Q HA 0.296 4.636 4.340 -0.000 0.000 0.196 177 Q C 2.548 178.507 176.000 -0.068 0.000 0.965 177 Q CA 0.674 56.456 55.803 -0.034 0.000 0.851 177 Q CB -0.147 28.570 28.738 -0.035 0.000 0.948 177 Q HN 0.497 nan 8.270 nan 0.000 0.516 178 R N 0.492 120.935 120.500 -0.095 0.000 2.115 178 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 178 R C 2.272 178.505 176.300 -0.111 0.000 1.100 178 R CA 0.600 56.609 56.100 -0.151 0.000 0.980 178 R CB -0.230 29.977 30.300 -0.155 0.000 0.875 178 R HN 0.077 nan 8.270 nan 0.000 0.445 179 L N 0.735 121.919 121.223 -0.066 0.000 2.027 179 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 179 L C 1.878 178.723 176.870 -0.041 0.000 1.074 179 L CA 1.961 56.770 54.840 -0.051 0.000 0.745 179 L CB -0.694 41.351 42.059 -0.024 0.000 0.898 179 L HN 0.024 nan 8.230 nan 0.000 0.433 180 T N -0.249 114.288 114.554 -0.028 0.000 2.708 180 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 180 T C 1.964 176.661 174.700 -0.005 0.000 1.037 180 T CA 1.724 63.817 62.100 -0.012 0.000 1.146 180 T CB -0.295 68.571 68.868 -0.004 0.000 0.865 180 T HN 0.345 nan 8.240 nan 0.000 0.435 181 R N 0.810 121.305 120.500 -0.008 0.000 2.193 181 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 181 R C 2.523 178.850 176.300 0.044 0.000 1.110 181 R CA 1.107 57.229 56.100 0.036 0.000 0.988 181 R CB -0.233 30.084 30.300 0.029 0.000 0.871 181 R HN 0.384 nan 8.270 nan 0.000 0.458 182 A N -0.226 122.586 122.820 -0.013 0.000 1.973 182 A HA 0.069 4.389 4.320 -0.000 0.000 0.210 182 A C 1.919 179.488 177.584 -0.024 0.000 1.200 182 A CA 0.329 52.357 52.037 -0.016 0.000 0.707 182 A CB 0.401 19.361 19.000 -0.067 0.000 0.862 182 A HN 0.106 nan 8.150 nan 0.000 0.461 183 V N -0.910 118.985 119.914 -0.032 0.000 3.644 183 V HA 0.413 4.533 4.120 -0.000 0.000 0.267 183 V C 1.056 177.140 176.094 -0.017 0.000 1.277 183 V CA 1.044 63.324 62.300 -0.034 0.000 1.096 183 V CB -0.303 31.493 31.823 -0.046 0.000 0.828 183 V HN 1.134 nan 8.190 nan 0.000 0.446 184 G N 0.324 109.120 108.800 -0.006 0.000 2.663 184 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 184 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 184 G C 0.288 175.188 174.900 -0.001 0.000 1.246 184 G CA 0.183 45.283 45.100 -0.001 0.000 0.795 184 G HN 0.174 nan 8.290 nan 0.000 0.627 185 K N 0.035 120.436 120.400 0.003 0.000 2.026 185 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 185 K C 2.826 179.427 176.600 0.002 0.000 1.048 185 K CA 2.174 58.463 56.287 0.003 0.000 0.929 185 K CB -0.361 32.142 32.500 0.005 0.000 0.713 185 K HN 0.535 nan 8.250 nan 0.000 0.439 186 S N 0.721 116.422 115.700 0.001 0.000 2.359 186 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 186 S C 1.887 176.488 174.600 0.001 0.000 1.038 186 S CA 1.541 59.742 58.200 0.001 0.000 1.051 186 S CB -0.376 62.824 63.200 -0.000 0.000 0.944 186 S HN 0.351 nan 8.310 nan 0.000 0.433 187 L N 1.588 122.810 121.223 -0.001 0.000 2.093 187 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 187 L C 2.457 179.328 176.870 0.002 0.000 1.085 187 L CA 2.005 56.845 54.840 -0.001 0.000 0.755 187 L CB -1.206 40.849 42.059 -0.007 0.000 0.904 187 L HN 0.343 nan 8.230 nan 0.000 0.435 188 A N -0.904 121.915 122.820 -0.001 0.000 1.877 188 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 188 A C 2.233 179.820 177.584 0.006 0.000 1.186 188 A CA 2.075 54.112 52.037 0.001 0.000 0.620 188 A CB -0.519 18.479 19.000 -0.002 0.000 0.822 188 A HN 0.444 nan 8.150 nan 0.000 0.443 189 M N -0.806 118.797 119.600 0.006 0.000 2.117 189 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 189 M C 2.049 178.354 176.300 0.009 0.000 1.065 189 M CA 1.615 56.919 55.300 0.007 0.000 1.114 189 M CB -1.249 31.355 32.600 0.006 0.000 1.361 189 M HN 0.602 nan 8.290 nan 0.000 0.408 190 E N 0.020 120.225 120.200 0.009 0.000 2.058 190 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 190 E C 2.050 178.660 176.600 0.016 0.000 0.997 190 E CA 1.392 57.798 56.400 0.011 0.000 0.801 190 E CB 0.027 29.733 29.700 0.011 0.000 0.746 190 E HN 0.443 nan 8.360 nan 0.000 0.450 191 M N -0.218 119.393 119.600 0.018 0.000 2.099 191 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 191 M C 2.354 178.668 176.300 0.024 0.000 1.067 191 M CA 1.071 56.386 55.300 0.026 0.000 1.124 191 M CB -0.072 32.547 32.600 0.032 0.000 1.353 191 M HN 0.038 nan 8.290 nan 0.000 0.410 192 V N 0.669 120.594 119.914 0.019 0.000 2.427 192 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 192 V C 2.143 178.246 176.094 0.015 0.000 1.051 192 V CA 1.434 63.744 62.300 0.018 0.000 1.048 192 V CB -0.557 31.275 31.823 0.014 0.000 0.666 192 V HN 0.469 nan 8.190 nan 0.000 0.456 193 L N 0.187 121.417 121.223 0.013 0.000 2.341 193 L HA -0.019 4.321 4.340 -0.000 0.000 0.214 193 L C 2.422 179.298 176.870 0.011 0.000 1.115 193 L CA 1.603 56.449 54.840 0.011 0.000 0.820 193 L CB -0.570 41.494 42.059 0.009 0.000 0.944 193 L HN 0.567 nan 8.230 nan 0.000 0.452 194 T N -5.191 109.371 114.554 0.013 0.000 3.000 194 T HA 0.245 4.595 4.350 -0.000 0.000 0.248 194 T C 1.504 176.212 174.700 0.015 0.000 1.034 194 T CA 0.596 62.704 62.100 0.013 0.000 1.060 194 T CB 0.849 69.726 68.868 0.014 0.000 0.983 194 T HN 0.319 nan 8.240 nan 0.000 0.482 195 G N 1.552 110.363 108.800 0.018 0.000 2.159 195 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.256 195 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.256 195 G C -0.351 174.565 174.900 0.027 0.000 0.977 195 G CA 0.040 45.152 45.100 0.020 0.000 0.652 195 G HN 0.608 nan 8.290 nan 0.000 0.531 196 D N 0.353 120.771 120.400 0.030 0.000 2.400 196 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 196 D C 1.199 177.532 176.300 0.055 0.000 1.157 196 D CA 0.238 54.260 54.000 0.037 0.000 0.889 196 D CB 0.448 41.267 40.800 0.032 0.000 1.199 196 D HN 0.429 nan 8.370 nan 0.000 0.436 197 R N 0.789 121.329 120.500 0.067 0.000 2.643 197 R HA 0.657 4.997 4.340 -0.000 0.000 0.272 197 R C -0.016 176.341 176.300 0.094 0.000 0.995 197 R CA -0.841 55.316 56.100 0.095 0.000 1.032 197 R CB 1.243 31.610 30.300 0.112 0.000 1.126 197 R HN 0.481 nan 8.270 nan 0.000 0.505 198 I N -2.039 118.608 120.570 0.128 0.000 2.740 198 I HA 0.487 4.657 4.170 -0.000 0.000 0.303 198 I C 0.236 176.445 176.117 0.153 0.000 1.044 198 I CA -0.935 60.434 61.300 0.114 0.000 1.064 198 I CB 2.219 40.274 38.000 0.091 0.000 1.249 198 I HN 0.607 nan 8.210 nan 0.000 0.433 199 S N 3.678 119.442 115.700 0.105 0.000 2.634 199 S HA 0.504 4.974 4.470 -0.000 0.000 0.261 199 S C 1.249 175.939 174.600 0.151 0.000 1.271 199 S CA -0.060 58.201 58.200 0.102 0.000 0.985 199 S CB 1.406 64.636 63.200 0.049 0.000 0.968 199 S HN 0.997 nan 8.310 nan 0.000 0.568 200 A N 0.498 123.399 122.820 0.136 0.000 1.902 200 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 200 A C 2.236 179.847 177.584 0.045 0.000 1.181 200 A CA 1.622 53.752 52.037 0.156 0.000 0.623 200 A CB -1.224 17.839 19.000 0.105 0.000 0.818 200 A HN 0.804 nan 8.150 nan 0.000 0.443 201 Q N 0.388 120.197 119.800 0.015 0.000 2.124 201 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 201 Q C 1.531 177.517 176.000 -0.023 0.000 0.977 201 Q CA 1.686 57.478 55.803 -0.018 0.000 0.850 201 Q CB -0.302 28.425 28.738 -0.018 0.000 0.901 201 Q HN 0.633 nan 8.270 nan 0.000 0.429 202 D N -0.006 120.392 120.400 -0.004 0.000 2.097 202 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 202 D C 1.754 178.024 176.300 -0.050 0.000 0.984 202 D CA 1.478 55.470 54.000 -0.014 0.000 0.826 202 D CB -0.315 40.491 40.800 0.011 0.000 0.973 202 D HN 0.268 nan 8.370 nan 0.000 0.460 203 A N 1.025 123.802 122.820 -0.072 0.000 1.908 203 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 203 A C 2.093 179.568 177.584 -0.181 0.000 1.181 203 A CA 1.850 53.764 52.037 -0.205 0.000 0.627 203 A CB -0.479 18.260 19.000 -0.435 0.000 0.818 203 A HN 0.161 nan 8.150 nan 0.000 0.445 204 K N -1.233 119.093 120.400 -0.124 0.000 2.025 204 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 204 K C 2.321 178.869 176.600 -0.086 0.000 1.049 204 K CA 1.564 57.786 56.287 -0.109 0.000 0.933 204 K CB -0.171 32.268 32.500 -0.102 0.000 0.714 204 K HN 0.369 nan 8.250 nan 0.000 0.438 205 Q N 0.236 119.994 119.800 -0.070 0.000 2.096 205 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 205 Q C 1.671 177.640 176.000 -0.053 0.000 0.982 205 Q CA 2.080 57.850 55.803 -0.054 0.000 0.850 205 Q CB -0.253 28.460 28.738 -0.042 0.000 0.901 205 Q HN 0.440 nan 8.270 nan 0.000 0.422 206 A N -1.623 121.159 122.820 -0.063 0.000 2.167 206 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 206 A C 1.503 179.049 177.584 -0.063 0.000 1.151 206 A CA 1.044 53.046 52.037 -0.059 0.000 0.735 206 A CB -0.382 18.579 19.000 -0.065 0.000 0.802 206 A HN 0.537 nan 8.150 nan 0.000 0.467 207 G N -1.820 106.934 108.800 -0.076 0.000 2.157 207 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 207 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 207 G C 0.722 175.567 174.900 -0.092 0.000 0.982 207 G CA 0.519 45.580 45.100 -0.065 0.000 0.650 207 G HN 0.731 nan 8.290 nan 0.000 0.527 208 L N 0.629 121.758 121.223 -0.156 0.000 2.072 208 L HA 0.469 4.809 4.340 -0.000 0.000 0.205 208 L C 1.557 178.287 176.870 -0.233 0.000 1.079 208 L CA 2.305 57.007 54.840 -0.230 0.000 0.752 208 L CB 0.048 41.881 42.059 -0.377 0.000 0.906 208 L HN 0.960 nan 8.230 nan 0.000 0.436 209 V N -3.682 116.101 119.914 -0.218 0.000 2.864 209 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 209 V C 0.634 176.694 176.094 -0.057 0.000 1.073 209 V CA 0.123 62.349 62.300 -0.123 0.000 0.956 209 V CB 1.562 33.304 31.823 -0.135 0.000 1.023 209 V HN 0.182 nan 8.190 nan 0.000 0.435 210 S N 1.175 116.891 115.700 0.026 0.000 2.511 210 S HA 0.414 4.884 4.470 -0.000 0.000 0.214 210 S C 0.379 174.920 174.600 -0.098 0.000 0.997 210 S CA -0.270 57.934 58.200 0.007 0.000 0.908 210 S CB -0.178 63.076 63.200 0.090 0.000 0.803 210 S HN 0.782 nan 8.310 nan 0.000 0.504 211 K N 0.764 121.053 120.400 -0.186 0.000 2.551 211 K HA 0.544 4.864 4.320 -0.000 0.000 0.269 211 K C -1.642 174.650 176.600 -0.514 0.000 0.949 211 K CA -0.345 55.624 56.287 -0.530 0.000 0.849 211 K CB 2.257 34.143 32.500 -1.023 0.000 1.411 211 K HN 0.086 nan 8.250 nan 0.000 0.432 212 I N 2.226 122.382 120.570 -0.689 0.000 2.466 212 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 212 I C -1.086 174.637 176.117 -0.657 0.000 1.026 212 I CA -0.735 60.299 61.300 -0.443 0.000 1.078 212 I CB 1.038 38.896 38.000 -0.236 0.000 1.249 212 I HN 0.371 nan 8.210 nan 0.000 0.429 213 F N 5.703 125.616 119.950 -0.062 0.000 2.603 213 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 213 F C -2.356 173.435 175.800 -0.014 0.000 1.066 213 F CA -2.588 55.384 58.000 -0.046 0.000 0.941 213 F CB 1.326 40.301 39.000 -0.042 0.000 1.291 213 F HN 0.167 nan 8.300 nan 0.000 0.472 214 P HA 0.033 nan 4.420 nan 0.000 0.267 214 P C 0.902 178.265 177.300 0.105 0.000 1.200 214 P CA 0.122 63.288 63.100 0.110 0.000 0.772 214 P CB 0.595 32.348 31.700 0.088 0.000 0.855 215 V N 2.762 122.716 119.914 0.066 0.000 2.278 215 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 215 V C 1.880 178.006 176.094 0.053 0.000 1.062 215 V CA 2.259 64.593 62.300 0.055 0.000 1.038 215 V CB -1.298 30.542 31.823 0.027 0.000 0.646 215 V HN 0.609 nan 8.190 nan 0.000 0.447 216 E N 0.783 121.008 120.200 0.042 0.000 2.153 216 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 216 E C 2.055 178.670 176.600 0.025 0.000 0.988 216 E CA 1.622 58.041 56.400 0.031 0.000 0.811 216 E CB -0.554 29.160 29.700 0.024 0.000 0.746 216 E HN 0.808 nan 8.360 nan 0.000 0.466 217 T N -1.932 112.639 114.554 0.028 0.000 3.054 217 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 217 T C 1.538 176.213 174.700 -0.042 0.000 1.035 217 T CA -0.258 61.835 62.100 -0.011 0.000 0.941 217 T CB -0.099 68.754 68.868 -0.026 0.000 1.026 217 T HN 0.062 nan 8.240 nan 0.000 0.533 218 L N 2.268 123.514 121.223 0.038 0.000 1.963 218 L HA -0.101 4.239 4.340 -0.000 0.000 0.220 218 L C 2.433 179.326 176.870 0.038 0.000 1.076 218 L CA 1.961 56.850 54.840 0.082 0.000 0.772 218 L CB -0.924 41.232 42.059 0.162 0.000 0.892 218 L HN 0.194 nan 8.230 nan 0.000 0.435 219 V N -0.009 119.934 119.914 0.048 0.000 2.392 219 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 219 V C 2.592 178.682 176.094 -0.006 0.000 1.059 219 V CA 2.040 64.365 62.300 0.041 0.000 1.051 219 V CB -0.942 30.910 31.823 0.047 0.000 0.658 219 V HN 0.682 nan 8.190 nan 0.000 0.455 220 E N 0.193 120.370 120.200 -0.037 0.000 2.047 220 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 220 E C 2.174 178.710 176.600 -0.106 0.000 0.987 220 E CA 1.353 57.717 56.400 -0.060 0.000 0.799 220 E CB -0.059 29.604 29.700 -0.062 0.000 0.752 220 E HN 0.618 nan 8.360 nan 0.000 0.449 221 E N 0.343 120.414 120.200 -0.215 0.000 2.110 221 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 221 E C 1.987 178.538 176.600 -0.082 0.000 0.988 221 E CA 1.007 57.187 56.400 -0.367 0.000 0.804 221 E CB -0.203 28.797 29.700 -1.167 0.000 0.745 221 E HN 0.387 nan 8.360 nan 0.000 0.458 222 A N 1.113 123.952 122.820 0.033 0.000 1.930 222 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 222 A C 2.263 179.817 177.584 -0.051 0.000 1.175 222 A CA 0.792 52.846 52.037 0.028 0.000 0.627 222 A CB -0.511 18.499 19.000 0.016 0.000 0.815 222 A HN 0.137 nan 8.150 nan 0.000 0.443 223 I N -0.734 119.813 120.570 -0.038 0.000 2.315 223 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 223 I C 2.745 178.840 176.117 -0.036 0.000 1.117 223 I CA 1.219 62.492 61.300 -0.045 0.000 1.404 223 I CB -0.266 37.712 38.000 -0.038 0.000 1.071 223 I HN 0.426 nan 8.210 nan 0.000 0.419 224 Q N -0.567 119.216 119.800 -0.028 0.000 2.084 224 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 224 Q C 2.514 178.522 176.000 0.013 0.000 0.978 224 Q CA 1.877 57.674 55.803 -0.011 0.000 0.844 224 Q CB -0.313 28.413 28.738 -0.020 0.000 0.898 224 Q HN 0.624 nan 8.270 nan 0.000 0.426 225 C N 0.024 119.344 119.300 0.034 0.000 2.446 225 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 225 C C 2.781 177.761 174.990 -0.017 0.000 1.275 225 C CA 0.950 59.995 59.018 0.046 0.000 1.727 225 C CB -0.957 26.828 27.740 0.074 0.000 2.010 225 C HN 0.591 nan 8.230 nan 0.000 0.486 226 A N -0.277 122.511 122.820 -0.054 0.000 1.972 226 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 226 A C 2.069 179.629 177.584 -0.041 0.000 1.169 226 A CA 1.858 53.857 52.037 -0.064 0.000 0.635 226 A CB -0.709 18.239 19.000 -0.086 0.000 0.810 226 A HN 0.783 nan 8.150 nan 0.000 0.446 227 E N -0.189 119.995 120.200 -0.028 0.000 2.017 227 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 227 E C 2.052 178.655 176.600 0.005 0.000 0.997 227 E CA 1.493 57.885 56.400 -0.014 0.000 0.804 227 E CB -0.109 29.586 29.700 -0.007 0.000 0.757 227 E HN 0.576 nan 8.360 nan 0.000 0.448 228 K N 0.279 120.688 120.400 0.015 0.000 2.034 228 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 228 K C 2.171 178.786 176.600 0.026 0.000 1.051 228 K CA 1.773 58.079 56.287 0.031 0.000 0.931 228 K CB -0.279 32.246 32.500 0.042 0.000 0.715 228 K HN 0.175 nan 8.250 nan 0.000 0.446 229 I N 0.695 121.269 120.570 0.008 0.000 2.163 229 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 229 I C 2.483 178.594 176.117 -0.008 0.000 1.085 229 I CA 1.241 62.537 61.300 -0.006 0.000 1.347 229 I CB -0.493 37.494 38.000 -0.021 0.000 1.044 229 I HN 0.202 nan 8.210 nan 0.000 0.408 230 A N 0.914 123.729 122.820 -0.009 0.000 1.978 230 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 230 A C 2.029 179.629 177.584 0.025 0.000 1.170 230 A CA 1.994 54.029 52.037 -0.004 0.000 0.636 230 A CB -0.709 18.282 19.000 -0.016 0.000 0.810 230 A HN 0.424 nan 8.150 nan 0.000 0.448 231 N N 0.802 119.529 118.700 0.046 0.000 2.223 231 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 231 N C 0.370 175.980 175.510 0.166 0.000 1.016 231 N CA 0.618 53.727 53.050 0.098 0.000 0.863 231 N CB -0.401 38.144 38.487 0.098 0.000 0.983 231 N HN 0.510 nan 8.380 nan 0.000 0.429 232 N N 0.090 118.833 118.700 0.072 0.000 2.354 232 N HA -0.040 4.700 4.740 -0.000 0.000 0.246 232 N C 0.037 175.427 175.510 -0.199 0.000 1.285 232 N CA -0.017 52.983 53.050 -0.083 0.000 0.925 232 N CB 0.331 38.727 38.487 -0.153 0.000 1.174 232 N HN -0.028 nan 8.380 nan 0.000 0.478 233 S N -0.026 115.319 115.700 -0.591 0.000 2.525 233 S HA 0.002 4.472 4.470 -0.000 0.000 0.285 233 S C 1.176 175.671 174.600 -0.175 0.000 1.283 233 S CA -0.153 57.832 58.200 -0.359 0.000 1.072 233 S CB 0.234 63.120 63.200 -0.524 0.000 0.867 233 S HN 0.348 nan 8.310 nan 0.000 0.492 234 K N 4.036 124.396 120.400 -0.067 0.000 2.057 234 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 234 K C 1.881 178.457 176.600 -0.040 0.000 1.049 234 K CA 1.652 57.917 56.287 -0.037 0.000 0.931 234 K CB -0.284 32.216 32.500 0.001 0.000 0.714 234 K HN 0.788 nan 8.250 nan 0.000 0.440 235 I N 1.067 121.617 120.570 -0.034 0.000 2.252 235 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 235 I C 1.753 177.839 176.117 -0.052 0.000 1.102 235 I CA 1.118 62.403 61.300 -0.025 0.000 1.385 235 I CB 0.097 38.096 38.000 -0.002 0.000 1.064 235 I HN 0.058 nan 8.210 nan 0.000 0.414 236 I N 0.230 120.740 120.570 -0.100 0.000 2.315 236 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 236 I C 2.638 178.702 176.117 -0.089 0.000 1.117 236 I CA 1.161 62.393 61.300 -0.113 0.000 1.404 236 I CB -1.376 36.505 38.000 -0.197 0.000 1.071 236 I HN 0.130 nan 8.210 nan 0.000 0.419 237 V N 1.511 121.366 119.914 -0.099 0.000 2.343 237 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 237 V C 2.822 178.893 176.094 -0.038 0.000 1.051 237 V CA 1.776 64.035 62.300 -0.069 0.000 1.036 237 V CB -1.018 30.765 31.823 -0.068 0.000 0.654 237 V HN 0.453 nan 8.190 nan 0.000 0.451 238 A N -0.840 121.961 122.820 -0.031 0.000 1.930 238 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 238 A C 2.215 179.794 177.584 -0.009 0.000 1.175 238 A CA 2.028 54.057 52.037 -0.014 0.000 0.627 238 A CB -0.423 18.572 19.000 -0.007 0.000 0.815 238 A HN 0.509 nan 8.150 nan 0.000 0.443 239 M N -0.706 118.886 119.600 -0.012 0.000 2.132 239 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 239 M C 2.556 178.857 176.300 0.001 0.000 1.065 239 M CA 1.312 56.611 55.300 -0.002 0.000 1.122 239 M CB -0.365 32.235 32.600 -0.000 0.000 1.365 239 M HN 0.463 nan 8.290 nan 0.000 0.411 240 A N 0.746 123.562 122.820 -0.007 0.000 1.877 240 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 240 A C 2.111 179.695 177.584 -0.000 0.000 1.186 240 A CA 2.144 54.179 52.037 -0.004 0.000 0.620 240 A CB -0.707 18.284 19.000 -0.014 0.000 0.822 240 A HN 0.474 nan 8.150 nan 0.000 0.443 241 K N -0.214 120.186 120.400 -0.000 0.000 2.103 241 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 241 K C 1.973 178.584 176.600 0.018 0.000 1.048 241 K CA 1.796 58.089 56.287 0.010 0.000 0.930 241 K CB -0.198 32.305 32.500 0.005 0.000 0.716 241 K HN 0.589 nan 8.250 nan 0.000 0.444 242 E N -0.196 120.011 120.200 0.012 0.000 2.106 242 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 242 E C 1.881 178.490 176.600 0.014 0.000 0.984 242 E CA 1.001 57.411 56.400 0.015 0.000 0.806 242 E CB 0.023 29.729 29.700 0.010 0.000 0.750 242 E HN 0.299 nan 8.360 nan 0.000 0.458 243 S N -0.531 115.172 115.700 0.005 0.000 2.355 243 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 243 S C 1.995 176.583 174.600 -0.020 0.000 1.031 243 S CA 1.005 59.200 58.200 -0.010 0.000 0.993 243 S CB -0.078 63.115 63.200 -0.011 0.000 0.859 243 S HN 0.137 nan 8.310 nan 0.000 0.453 244 V N 2.945 122.855 119.914 -0.007 0.000 2.332 244 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 244 V C 2.304 178.414 176.094 0.027 0.000 1.055 244 V CA 1.859 64.153 62.300 -0.009 0.000 1.038 244 V CB -0.872 30.966 31.823 0.025 0.000 0.651 244 V HN 0.467 nan 8.190 nan 0.000 0.450 245 N N 0.514 119.269 118.700 0.092 0.000 2.205 245 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 245 N C 1.803 177.408 175.510 0.158 0.000 1.015 245 N CA 1.560 54.727 53.050 0.194 0.000 0.862 245 N CB -0.451 38.110 38.487 0.123 0.000 0.986 245 N HN 0.513 nan 8.380 nan 0.000 0.429 246 A N 0.691 123.534 122.820 0.040 0.000 2.125 246 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 246 A C 2.234 179.774 177.584 -0.074 0.000 1.156 246 A CA 1.440 53.478 52.037 0.002 0.000 0.671 246 A CB -0.545 18.445 19.000 -0.017 0.000 0.794 246 A HN 0.288 nan 8.150 nan 0.000 0.459 247 A N -1.244 121.451 122.820 -0.208 0.000 2.131 247 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 247 A C 1.387 178.652 177.584 -0.532 0.000 1.158 247 A CA 1.202 52.983 52.037 -0.427 0.000 0.665 247 A CB -0.644 17.972 19.000 -0.640 0.000 0.795 247 A HN 0.522 nan 8.150 nan 0.000 0.460 248 F N -0.687 119.255 119.950 -0.014 0.000 2.653 248 F HA 0.229 4.756 4.527 -0.000 0.000 0.304 248 F C 1.307 177.101 175.800 -0.010 0.000 1.092 248 F CA 0.066 58.059 58.000 -0.012 0.000 1.279 248 F CB 0.558 39.552 39.000 -0.011 0.000 1.044 248 F HN 0.153 nan 8.300 nan 0.000 0.564 249 E N 0.707 120.966 120.200 0.098 0.000 2.601 249 E HA 0.251 4.601 4.350 -0.000 0.000 0.219 249 E C 0.393 177.008 176.600 0.025 0.000 0.964 249 E CA 0.390 56.830 56.400 0.067 0.000 1.050 249 E CB 0.637 30.374 29.700 0.062 0.000 1.068 249 E HN 0.416 nan 8.360 nan 0.000 0.496 250 M N -1.204 118.396 119.600 -0.000 0.000 2.949 250 M HA 0.383 4.863 4.480 -0.000 0.000 0.270 250 M C -0.299 175.984 176.300 -0.029 0.000 1.221 250 M CA -1.011 54.282 55.300 -0.012 0.000 0.818 250 M CB 1.293 33.883 32.600 -0.016 0.000 1.635 250 M HN -0.178 nan 8.290 nan 0.000 0.492 251 T N -0.539 114.000 114.554 -0.025 0.000 2.856 251 T HA 0.225 4.575 4.350 -0.000 0.000 0.306 251 T C 0.876 175.548 174.700 -0.047 0.000 1.062 251 T CA -0.552 61.529 62.100 -0.031 0.000 1.083 251 T CB 0.972 69.826 68.868 -0.023 0.000 0.984 251 T HN 0.685 nan 8.240 nan 0.000 0.542 252 L N 1.772 122.963 121.223 -0.052 0.000 2.043 252 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 252 L C 2.601 179.438 176.870 -0.056 0.000 1.075 252 L CA 2.215 57.017 54.840 -0.063 0.000 0.752 252 L CB -1.743 40.280 42.059 -0.060 0.000 0.891 252 L HN 0.979 nan 8.230 nan 0.000 0.432 253 T N -0.355 114.173 114.554 -0.043 0.000 2.635 253 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 253 T C 1.729 176.406 174.700 -0.040 0.000 1.040 253 T CA 1.724 63.801 62.100 -0.039 0.000 1.156 253 T CB -0.194 68.657 68.868 -0.028 0.000 0.863 253 T HN 0.362 nan 8.240 nan 0.000 0.430 254 E N 0.488 120.667 120.200 -0.035 0.000 2.152 254 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 254 E C 2.510 179.085 176.600 -0.042 0.000 0.983 254 E CA 0.852 57.232 56.400 -0.032 0.000 0.818 254 E CB -0.820 28.866 29.700 -0.023 0.000 0.758 254 E HN 0.567 nan 8.360 nan 0.000 0.467 255 G N 1.626 110.395 108.800 -0.051 0.000 2.418 255 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 255 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 255 G C 1.573 176.431 174.900 -0.070 0.000 1.158 255 G CA 0.559 45.621 45.100 -0.063 0.000 0.771 255 G HN 0.195 nan 8.290 nan 0.000 0.545 256 N N 0.500 119.157 118.700 -0.072 0.000 2.188 256 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 256 N C 2.126 177.584 175.510 -0.087 0.000 1.018 256 N CA 0.857 53.856 53.050 -0.083 0.000 0.858 256 N CB -0.187 38.253 38.487 -0.078 0.000 0.989 256 N HN 0.299 nan 8.380 nan 0.000 0.426 257 K N 0.423 120.781 120.400 -0.070 0.000 2.057 257 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 257 K C 1.910 178.464 176.600 -0.077 0.000 1.050 257 K CA 0.506 56.751 56.287 -0.070 0.000 0.935 257 K CB -0.215 32.259 32.500 -0.043 0.000 0.715 257 K HN 0.034 nan 8.250 nan 0.000 0.439 258 L N 1.499 122.687 121.223 -0.058 0.000 2.046 258 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 258 L C 2.174 179.011 176.870 -0.055 0.000 1.077 258 L CA 1.796 56.608 54.840 -0.047 0.000 0.747 258 L CB -0.336 41.703 42.059 -0.032 0.000 0.896 258 L HN 0.216 nan 8.230 nan 0.000 0.432 259 E N -0.491 119.670 120.200 -0.065 0.000 2.118 259 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 259 E C 2.106 178.665 176.600 -0.069 0.000 0.992 259 E CA 1.318 57.684 56.400 -0.058 0.000 0.804 259 E CB 0.024 29.677 29.700 -0.079 0.000 0.741 259 E HN 0.345 nan 8.360 nan 0.000 0.458 260 K N 0.975 121.284 120.400 -0.151 0.000 2.026 260 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 260 K C 2.014 178.347 176.600 -0.444 0.000 1.048 260 K CA 1.425 57.528 56.287 -0.306 0.000 0.929 260 K CB 0.034 32.318 32.500 -0.359 0.000 0.713 260 K HN -0.041 nan 8.250 nan 0.000 0.439 261 K N 0.463 120.704 120.400 -0.266 0.000 2.063 261 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 261 K C 2.185 178.773 176.600 -0.020 0.000 1.048 261 K CA 1.339 57.544 56.287 -0.137 0.000 0.928 261 K CB -0.480 31.999 32.500 -0.036 0.000 0.713 261 K HN 0.231 nan 8.250 nan 0.000 0.442 262 L N -0.085 121.140 121.223 0.003 0.000 2.093 262 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 262 L C 2.468 179.410 176.870 0.119 0.000 1.085 262 L CA 0.814 55.686 54.840 0.054 0.000 0.755 262 L CB -0.409 41.675 42.059 0.041 0.000 0.904 262 L HN 0.014 nan 8.230 nan 0.000 0.435 263 F N -0.110 119.823 119.950 -0.029 0.000 2.134 263 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 263 F C 2.355 178.345 175.800 0.316 0.000 1.097 263 F CA 1.510 59.556 58.000 0.077 0.000 1.264 263 F CB -0.374 38.623 39.000 -0.006 0.000 1.001 263 F HN -0.010 nan 8.300 nan 0.000 0.479 264 Y N 0.258 120.580 120.300 0.038 0.000 2.224 264 Y HA -0.131 4.419 4.550 -0.000 0.000 0.289 264 Y C 2.941 178.861 175.900 0.033 0.000 1.146 264 Y CA 0.948 59.008 58.100 -0.067 0.000 1.182 264 Y CB -1.549 36.900 38.460 -0.018 0.000 0.983 264 Y HN 0.071 nan 8.280 nan 0.000 0.524 265 S N -0.460 115.359 115.700 0.198 0.000 2.383 265 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 265 S C 2.227 176.869 174.600 0.070 0.000 1.030 265 S CA 1.881 60.151 58.200 0.117 0.000 1.002 265 S CB -0.652 62.594 63.200 0.077 0.000 0.829 265 S HN 0.744 nan 8.310 nan 0.000 0.467 266 T N -0.534 114.035 114.554 0.024 0.000 2.897 266 T HA -0.079 4.271 4.350 -0.000 0.000 0.271 266 T C 1.299 175.879 174.700 -0.199 0.000 1.084 266 T CA 1.010 63.047 62.100 -0.105 0.000 1.123 266 T CB -0.676 68.081 68.868 -0.185 0.000 0.865 266 T HN 0.322 nan 8.240 nan 0.000 0.496 267 F N 1.592 121.452 119.950 -0.150 0.000 2.699 267 F HA 0.458 4.985 4.527 -0.000 0.000 0.298 267 F C 2.438 178.190 175.800 -0.080 0.000 1.154 267 F CA 0.147 58.068 58.000 -0.132 0.000 1.457 267 F CB -0.252 38.647 39.000 -0.169 0.000 1.106 267 F HN 0.306 nan 8.300 nan 0.000 0.585 268 A N -0.559 122.299 122.820 0.063 0.000 2.307 268 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 268 A C 1.011 178.591 177.584 -0.006 0.000 1.228 268 A CA 0.501 52.560 52.037 0.036 0.000 0.857 268 A CB -0.929 18.098 19.000 0.044 0.000 0.897 268 A HN 0.206 nan 8.150 nan 0.000 0.495 269 T N -4.263 110.259 114.554 -0.053 0.000 2.940 269 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 269 T C 0.011 174.636 174.700 -0.125 0.000 1.033 269 T CA -0.451 61.598 62.100 -0.084 0.000 1.033 269 T CB 1.482 70.295 68.868 -0.091 0.000 1.079 269 T HN 0.056 nan 8.240 nan 0.000 0.496 270 D N 0.635 120.919 120.400 -0.192 0.000 2.194 270 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 270 D C 1.271 177.499 176.300 -0.120 0.000 0.964 270 D CA 0.833 54.712 54.000 -0.200 0.000 0.846 270 D CB -0.006 40.562 40.800 -0.386 0.000 0.962 270 D HN 0.586 nan 8.370 nan 0.000 0.490 271 D N 0.642 120.986 120.400 -0.094 0.000 2.144 271 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 271 D C 2.027 178.369 176.300 0.071 0.000 0.984 271 D CA 0.483 54.530 54.000 0.078 0.000 0.834 271 D CB -0.023 40.792 40.800 0.026 0.000 0.955 271 D HN 0.156 nan 8.370 nan 0.000 0.465 272 R N 0.996 121.439 120.500 -0.095 0.000 2.066 272 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 272 R C 2.193 178.408 176.300 -0.141 0.000 1.131 272 R CA 1.181 57.168 56.100 -0.187 0.000 0.955 272 R CB -0.104 29.940 30.300 -0.427 0.000 0.851 272 R HN 0.020 nan 8.270 nan 0.000 0.432 273 R N 0.973 121.395 120.500 -0.130 0.000 2.083 273 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 273 R C 2.189 178.478 176.300 -0.018 0.000 1.137 273 R CA 2.273 58.330 56.100 -0.073 0.000 0.951 273 R CB -0.459 29.808 30.300 -0.056 0.000 0.851 273 R HN 0.289 nan 8.270 nan 0.000 0.434 274 E N -0.488 119.713 120.200 0.002 0.000 2.077 274 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 274 E C 1.866 178.482 176.600 0.026 0.000 0.989 274 E CA 1.943 58.344 56.400 0.002 0.000 0.800 274 E CB -0.826 28.870 29.700 -0.007 0.000 0.746 274 E HN 0.458 nan 8.360 nan 0.000 0.452 275 G N 0.267 109.161 108.800 0.157 0.000 2.421 275 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 275 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 275 G C 1.700 176.683 174.900 0.139 0.000 1.171 275 G CA 1.078 46.317 45.100 0.232 0.000 0.775 275 G HN 0.293 nan 8.290 nan 0.000 0.543 276 M N 0.762 120.412 119.600 0.084 0.000 2.200 276 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 276 M C 2.874 179.261 176.300 0.145 0.000 1.066 276 M CA 1.085 56.447 55.300 0.102 0.000 1.127 276 M CB 0.074 32.698 32.600 0.040 0.000 1.379 276 M HN 0.213 nan 8.290 nan 0.000 0.420 277 S N 0.551 116.299 115.700 0.081 0.000 2.368 277 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 277 S C 2.059 176.691 174.600 0.052 0.000 1.029 277 S CA 1.261 59.496 58.200 0.059 0.000 0.988 277 S CB -0.434 62.778 63.200 0.021 0.000 0.838 277 S HN 0.575 nan 8.310 nan 0.000 0.462 278 A N 1.011 123.855 122.820 0.039 0.000 1.940 278 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 278 A C 1.891 179.506 177.584 0.051 0.000 1.176 278 A CA 1.434 53.476 52.037 0.009 0.000 0.631 278 A CB -0.795 18.177 19.000 -0.046 0.000 0.814 278 A HN 0.505 nan 8.150 nan 0.000 0.446 279 F N 0.474 120.420 119.950 -0.007 0.000 2.084 279 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 279 F C 2.243 178.048 175.800 0.008 0.000 1.111 279 F CA 1.936 59.941 58.000 0.008 0.000 1.224 279 F CB -0.433 38.584 39.000 0.028 0.000 0.991 279 F HN 0.014 nan 8.300 nan 0.000 0.471 280 V N 0.540 120.499 119.914 0.076 0.000 2.287 280 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 280 V C 1.772 177.802 176.094 -0.107 0.000 1.053 280 V CA 2.352 64.640 62.300 -0.020 0.000 1.027 280 V CB -0.689 31.192 31.823 0.096 0.000 0.646 280 V HN 0.334 nan 8.190 nan 0.000 0.447 281 E N -0.146 120.015 120.200 -0.065 0.000 2.416 281 E HA 0.020 4.370 4.350 -0.000 0.000 0.189 281 E C 0.018 176.559 176.600 -0.098 0.000 1.091 281 E CA -0.260 56.100 56.400 -0.068 0.000 0.889 281 E CB 0.040 29.716 29.700 -0.039 0.000 1.015 281 E HN 0.303 nan 8.360 nan 0.000 0.479 282 K N 0.895 121.196 120.400 -0.165 0.000 3.540 282 K HA -0.241 4.079 4.320 -0.000 0.000 0.274 282 K C -0.412 176.129 176.600 -0.098 0.000 0.890 282 K CA 1.042 57.227 56.287 -0.170 0.000 0.701 282 K CB -1.717 30.687 32.500 -0.160 0.000 1.523 282 K HN 0.430 nan 8.250 nan 0.000 0.450 283 R N -1.641 118.813 120.500 -0.077 0.000 2.817 283 R HA 0.525 4.865 4.340 -0.000 0.000 0.268 283 R C -0.530 175.736 176.300 -0.056 0.000 1.027 283 R CA -1.390 54.675 56.100 -0.059 0.000 0.928 283 R CB 1.046 31.313 30.300 -0.055 0.000 1.228 283 R HN 0.010 nan 8.270 nan 0.000 0.469 284 K N 1.026 121.389 120.400 -0.061 0.000 2.326 284 K HA 0.428 4.748 4.320 -0.000 0.000 0.275 284 K C -0.610 175.903 176.600 -0.146 0.000 1.018 284 K CA -0.043 56.195 56.287 -0.081 0.000 0.962 284 K CB 1.003 33.462 32.500 -0.069 0.000 0.953 284 K HN 0.687 nan 8.250 nan 0.000 0.475 285 A N 3.688 126.365 122.820 -0.240 0.000 2.354 285 A HA 0.224 4.544 4.320 -0.000 0.000 0.269 285 A C -0.554 176.692 177.584 -0.564 0.000 1.109 285 A CA -0.617 51.134 52.037 -0.476 0.000 0.800 285 A CB 0.311 18.832 19.000 -0.798 0.000 1.045 285 A HN 0.839 nan 8.150 nan 0.000 0.489 286 N N 1.842 120.251 118.700 -0.484 0.000 2.706 286 N HA 0.420 5.160 4.740 -0.000 0.000 0.240 286 N C -1.655 173.704 175.510 -0.251 0.000 1.039 286 N CA -0.454 52.416 53.050 -0.300 0.000 0.888 286 N CB -0.167 38.238 38.487 -0.136 0.000 1.128 286 N HN 0.321 nan 8.380 nan 0.000 0.512 287 F N 1.795 121.748 119.950 0.005 0.000 2.412 287 F HA 0.355 4.882 4.527 -0.000 0.000 0.348 287 F C 1.651 177.468 175.800 0.029 0.000 1.102 287 F CA -0.346 57.657 58.000 0.004 0.000 1.196 287 F CB 1.189 40.190 39.000 0.002 0.000 1.144 287 F HN 0.256 nan 8.300 nan 0.000 0.541 288 K N 1.138 121.690 120.400 0.253 0.000 2.438 288 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 288 K C -0.752 176.020 176.600 0.288 0.000 1.033 288 K CA -0.051 56.381 56.287 0.243 0.000 1.089 288 K CB 0.220 32.894 32.500 0.290 0.000 0.857 288 K HN 0.593 nan 8.250 nan 0.000 0.522 289 D N 2.691 123.215 120.400 0.207 0.000 2.699 289 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 289 D C -0.015 176.415 176.300 0.217 0.000 1.136 289 D CA 1.455 55.540 54.000 0.142 0.000 0.668 289 D CB -1.465 39.395 40.800 0.100 0.000 1.060 289 D HN 0.686 nan 8.370 nan 0.000 0.429 290 H N 0.000 119.083 119.070 0.022 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.056 56.048 0.013 0.000 1.023 290 H CB 0.000 29.772 29.762 0.017 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496