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 1ykd_1_B DATA FIRST_RESID 58 DATA SEQUENCE VTEVEQKLQI VHQTLSMLDS HGFENILQEM LQSITLKTGE LLGADRTTIF DATA SEQUENCE LLDEEKQELW SIVAAGXXXX SLEIRIPADK GIAGEVATFK QVVNIPFDFY DATA SEQUENCE HDPRSIFAQK QEKITGYRTY TMLALPLLSE QGRLVAVVQL LNKLKPYSPP DATA SEQUENCE DALLAERIDN QGFTSADEQL FQEFAPSIRL ILESSRSFYI ATQKQRAAAA DATA SEQUENCE MMKAVKSLSQ SSLDLEDTLK RVMDEAKELM NADRSTLWLI DRDRHELWTK DATA SEQUENCE ITQDNGSTKE LRVPIGKGFA GIVAASGQKL NIPFDLYDHP DSATAKQIDQ DATA SEQUENCE QNGYRTCSLL CMPVFNGDQE LIGVTQLVNK KKTGEFPPYN PETWPIAPEC DATA SEQUENCE FQASFDRNDE EFMEAFNIQA GVALQNAQLF ATVK 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.099 176.094 0.008 0.000 1.182 58 V CA 0.000 62.306 62.300 0.009 0.000 1.235 58 V CB 0.000 31.828 31.823 0.009 0.000 1.184 59 T N -2.336 112.222 114.554 0.007 0.000 3.134 59 T HA 0.317 4.664 4.350 -0.006 0.000 0.260 59 T C 0.606 175.310 174.700 0.007 0.000 1.027 59 T CA 0.711 62.815 62.100 0.007 0.000 0.913 59 T CB 0.244 69.115 68.868 0.005 0.000 1.046 59 T HN 0.560 nan 8.240 nan 0.000 0.553 60 E N 0.279 120.483 120.200 0.007 0.000 2.630 60 E HA 0.227 4.574 4.350 -0.006 0.000 0.218 60 E C 1.329 177.935 176.600 0.010 0.000 0.977 60 E CA -0.128 56.277 56.400 0.008 0.000 1.038 60 E CB 0.754 30.457 29.700 0.006 0.000 1.051 60 E HN 0.235 nan 8.360 nan 0.000 0.487 61 V N 1.721 121.641 119.914 0.011 0.000 2.287 61 V HA -0.269 3.848 4.120 -0.006 0.000 0.248 61 V C 2.188 178.294 176.094 0.020 0.000 1.053 61 V CA 1.805 64.112 62.300 0.013 0.000 1.027 61 V CB -0.253 31.577 31.823 0.013 0.000 0.646 61 V HN 0.263 nan 8.190 nan 0.000 0.447 62 E N -0.204 120.009 120.200 0.022 0.000 2.072 62 E HA -0.245 4.102 4.350 -0.006 0.000 0.191 62 E C 2.191 178.810 176.600 0.032 0.000 0.985 62 E CA 1.288 57.705 56.400 0.028 0.000 0.801 62 E CB -0.353 29.361 29.700 0.022 0.000 0.750 62 E HN 0.695 nan 8.360 nan 0.000 0.452 63 Q N 0.687 120.501 119.800 0.024 0.000 2.050 63 Q HA -0.174 4.163 4.340 -0.006 0.000 0.202 63 Q C 1.613 177.631 176.000 0.031 0.000 0.980 63 Q CA 1.229 57.047 55.803 0.025 0.000 0.840 63 Q CB 0.168 28.916 28.738 0.017 0.000 0.898 63 Q HN -0.066 nan 8.270 nan 0.000 0.424 64 K N 0.617 121.032 120.400 0.025 0.000 2.211 64 K HA -0.047 4.269 4.320 -0.006 0.000 0.203 64 K C 2.034 178.653 176.600 0.032 0.000 1.050 64 K CA 0.660 56.960 56.287 0.022 0.000 0.945 64 K CB -0.402 32.104 32.500 0.009 0.000 0.732 64 K HN 0.288 nan 8.250 nan 0.000 0.451 65 L N 0.730 121.982 121.223 0.047 0.000 2.093 65 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 65 L C 2.358 179.324 176.870 0.160 0.000 1.085 65 L CA 1.146 56.032 54.840 0.077 0.000 0.755 65 L CB -0.288 41.827 42.059 0.093 0.000 0.904 65 L HN 0.248 nan 8.230 nan 0.000 0.435 66 Q N -0.190 119.691 119.800 0.136 0.000 2.167 66 Q HA -0.156 4.181 4.340 -0.006 0.000 0.202 66 Q C 2.285 178.358 176.000 0.122 0.000 0.970 66 Q CA 1.209 57.100 55.803 0.146 0.000 0.855 66 Q CB -0.012 28.767 28.738 0.069 0.000 0.911 66 Q HN 0.569 nan 8.270 nan 0.000 0.438 67 I N -0.141 120.474 120.570 0.074 0.000 2.315 67 I HA -0.228 3.939 4.170 -0.006 0.000 0.248 67 I C 2.122 178.266 176.117 0.045 0.000 1.117 67 I CA 0.662 61.993 61.300 0.051 0.000 1.404 67 I CB -0.186 37.831 38.000 0.030 0.000 1.071 67 I HN 0.020 nan 8.210 nan 0.000 0.419 68 V N 0.521 120.450 119.914 0.025 0.000 2.332 68 V HA -0.314 3.803 4.120 -0.006 0.000 0.248 68 V C 2.484 178.544 176.094 -0.056 0.000 1.055 68 V CA 1.861 64.141 62.300 -0.033 0.000 1.038 68 V CB -0.976 30.791 31.823 -0.094 0.000 0.651 68 V HN 0.454 nan 8.190 nan 0.000 0.450 69 H N -0.356 118.730 119.070 0.027 0.000 2.387 69 H HA -0.182 4.369 4.556 -0.008 0.000 0.299 69 H C 2.400 177.745 175.328 0.028 0.000 1.090 69 H CA 2.002 58.068 56.048 0.030 0.000 1.332 69 H CB -0.000 29.777 29.762 0.026 0.000 1.386 69 H HN 0.529 nan 8.280 nan 0.000 0.516 70 Q N 0.364 120.242 119.800 0.129 0.000 2.084 70 Q HA -0.131 4.206 4.340 -0.006 0.000 0.202 70 Q C 1.959 177.983 176.000 0.040 0.000 0.978 70 Q CA 1.849 57.695 55.803 0.072 0.000 0.844 70 Q CB 0.152 28.919 28.738 0.050 0.000 0.898 70 Q HN 0.280 nan 8.270 nan 0.000 0.426 71 T N 1.463 116.035 114.554 0.030 0.000 2.708 71 T HA -0.128 4.219 4.350 -0.006 0.000 0.266 71 T C 1.801 176.499 174.700 -0.004 0.000 1.037 71 T CA 1.222 63.328 62.100 0.010 0.000 1.146 71 T CB -0.199 68.701 68.868 0.053 0.000 0.865 71 T HN 0.254 nan 8.240 nan 0.000 0.435 72 L N 1.403 122.641 121.223 0.025 0.000 2.083 72 L HA -0.125 4.211 4.340 -0.006 0.000 0.209 72 L C 2.899 179.807 176.870 0.063 0.000 1.083 72 L CA 1.560 56.423 54.840 0.039 0.000 0.752 72 L CB -0.706 41.375 42.059 0.035 0.000 0.899 72 L HN 0.403 nan 8.230 nan 0.000 0.433 73 S N -0.574 115.171 115.700 0.074 0.000 2.423 73 S HA -0.170 4.296 4.470 -0.006 0.000 0.231 73 S C 1.949 176.587 174.600 0.064 0.000 1.014 73 S CA 0.876 59.134 58.200 0.096 0.000 0.965 73 S CB -0.270 62.983 63.200 0.088 0.000 0.785 73 S HN 0.349 nan 8.310 nan 0.000 0.495 74 M N 0.363 119.952 119.600 -0.017 0.000 2.254 74 M HA 0.150 4.627 4.480 -0.006 0.000 0.265 74 M C 1.749 177.938 176.300 -0.184 0.000 1.066 74 M CA 1.257 56.494 55.300 -0.106 0.000 1.123 74 M CB -0.301 32.218 32.600 -0.135 0.000 1.388 74 M HN 0.368 nan 8.290 nan 0.000 0.425 75 L N -2.210 118.922 121.223 -0.152 0.000 2.547 75 L HA 0.177 4.513 4.340 -0.006 0.000 0.218 75 L C 0.389 177.392 176.870 0.221 0.000 1.048 75 L CA -0.287 54.417 54.840 -0.227 0.000 0.859 75 L CB -0.070 41.683 42.059 -0.509 0.000 1.128 75 L HN 0.009 nan 8.230 nan 0.000 0.483 76 D N 1.219 121.755 120.400 0.226 0.000 2.455 76 D HA 0.024 4.661 4.640 -0.006 0.000 0.241 76 D C 0.695 177.151 176.300 0.260 0.000 1.138 76 D CA 0.667 54.800 54.000 0.222 0.000 0.877 76 D CB 1.058 41.945 40.800 0.145 0.000 1.187 76 D HN 0.059 nan 8.370 nan 0.000 0.451 77 S N 1.333 117.114 115.700 0.136 0.000 3.561 77 S HA -0.250 4.217 4.470 -0.006 0.000 0.318 77 S C 0.492 175.011 174.600 -0.135 0.000 1.181 77 S CA 0.732 58.927 58.200 -0.008 0.000 0.916 77 S CB -1.615 61.537 63.200 -0.079 0.000 0.966 77 S HN 0.611 nan 8.310 nan 0.000 0.550 78 H N -0.223 118.926 119.070 0.132 0.000 2.893 78 H HA 0.439 4.992 4.556 -0.006 0.000 0.270 78 H C 1.363 176.670 175.328 -0.034 0.000 1.095 78 H CA 0.502 56.587 56.048 0.062 0.000 1.186 78 H CB 0.726 30.571 29.762 0.138 0.000 1.562 78 H HN 0.620 nan 8.280 nan 0.000 0.536 79 G N 0.795 109.673 108.800 0.131 0.000 2.350 79 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.298 79 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.298 79 G C 0.504 175.431 174.900 0.045 0.000 1.037 79 G CA 0.375 45.519 45.100 0.073 0.000 1.074 79 G HN 0.442 nan 8.290 nan 0.000 0.511 80 F N -0.117 119.871 119.950 0.063 0.000 2.259 80 F HA 0.059 4.585 4.527 -0.001 0.000 0.298 80 F C 2.544 178.369 175.800 0.043 0.000 1.088 80 F CA 1.760 59.781 58.000 0.035 0.000 1.358 80 F CB 0.100 39.097 39.000 -0.005 0.000 1.040 80 F HN 0.464 nan 8.300 nan 0.000 0.505 81 E N -0.025 120.311 120.200 0.226 0.000 2.118 81 E HA -0.238 4.109 4.350 -0.006 0.000 0.195 81 E C 1.570 178.237 176.600 0.112 0.000 0.992 81 E CA 1.646 58.150 56.400 0.173 0.000 0.804 81 E CB -0.353 29.438 29.700 0.152 0.000 0.741 81 E HN 0.579 nan 8.360 nan 0.000 0.458 82 N N 0.201 118.943 118.700 0.070 0.000 2.333 82 N HA -0.047 4.690 4.740 -0.006 0.000 0.178 82 N C 1.729 177.239 175.510 0.000 0.000 1.018 82 N CA 0.388 53.458 53.050 0.033 0.000 0.882 82 N CB 0.185 38.682 38.487 0.017 0.000 0.984 82 N HN 0.031 nan 8.380 nan 0.000 0.434 83 I N 1.110 121.652 120.570 -0.047 0.000 2.202 83 I HA -0.175 3.992 4.170 -0.006 0.000 0.242 83 I C 1.966 178.062 176.117 -0.034 0.000 1.091 83 I CA 1.232 62.470 61.300 -0.104 0.000 1.368 83 I CB -0.827 36.991 38.000 -0.304 0.000 1.058 83 I HN 0.210 nan 8.210 nan 0.000 0.410 84 L N -0.131 121.110 121.223 0.030 0.000 2.056 84 L HA -0.229 4.108 4.340 -0.006 0.000 0.207 84 L C 2.639 179.540 176.870 0.052 0.000 1.078 84 L CA 1.251 56.131 54.840 0.067 0.000 0.749 84 L CB -0.608 41.527 42.059 0.126 0.000 0.901 84 L HN 0.272 nan 8.230 nan 0.000 0.433 85 Q N 0.425 120.261 119.800 0.060 0.000 2.119 85 Q HA -0.222 4.115 4.340 -0.006 0.000 0.201 85 Q C 2.007 178.023 176.000 0.027 0.000 0.972 85 Q CA 1.587 57.421 55.803 0.052 0.000 0.847 85 Q CB 0.123 28.902 28.738 0.068 0.000 0.903 85 Q HN 0.443 nan 8.270 nan 0.000 0.433 86 E N -0.451 119.759 120.200 0.017 0.000 2.107 86 E HA -0.171 4.176 4.350 -0.006 0.000 0.191 86 E C 1.779 178.381 176.600 0.004 0.000 0.982 86 E CA 1.110 57.513 56.400 0.006 0.000 0.809 86 E CB -0.008 29.691 29.700 -0.003 0.000 0.756 86 E HN 0.323 nan 8.360 nan 0.000 0.459 87 M N 0.508 120.110 119.600 0.004 0.000 2.175 87 M HA -0.082 4.395 4.480 -0.006 0.000 0.264 87 M C 1.905 178.214 176.300 0.014 0.000 1.063 87 M CA 1.000 56.304 55.300 0.007 0.000 1.119 87 M CB -0.061 32.541 32.600 0.005 0.000 1.377 87 M HN 0.118 nan 8.290 nan 0.000 0.415 88 L N -0.085 121.146 121.223 0.014 0.000 2.056 88 L HA -0.172 4.165 4.340 -0.006 0.000 0.207 88 L C 2.346 179.215 176.870 -0.001 0.000 1.078 88 L CA 1.975 56.821 54.840 0.010 0.000 0.749 88 L CB -1.028 41.036 42.059 0.008 0.000 0.901 88 L HN 0.462 nan 8.230 nan 0.000 0.433 89 Q N -0.801 118.996 119.800 -0.004 0.000 2.050 89 Q HA -0.169 4.168 4.340 -0.006 0.000 0.202 89 Q C 2.238 178.231 176.000 -0.011 0.000 0.980 89 Q CA 2.393 58.188 55.803 -0.014 0.000 0.840 89 Q CB -0.399 28.334 28.738 -0.008 0.000 0.898 89 Q HN 0.531 nan 8.270 nan 0.000 0.424 90 S N -0.099 115.602 115.700 0.001 0.000 2.368 90 S HA -0.105 4.361 4.470 -0.006 0.000 0.225 90 S C 1.862 176.474 174.600 0.019 0.000 1.030 90 S CA 1.391 59.596 58.200 0.009 0.000 0.999 90 S CB -0.336 62.874 63.200 0.016 0.000 0.844 90 S HN 0.424 nan 8.310 nan 0.000 0.459 91 I N 1.225 121.814 120.570 0.031 0.000 2.315 91 I HA -0.144 4.023 4.170 -0.006 0.000 0.248 91 I C 2.415 178.521 176.117 -0.019 0.000 1.117 91 I CA 1.018 62.356 61.300 0.064 0.000 1.404 91 I CB -0.594 37.461 38.000 0.093 0.000 1.071 91 I HN 0.247 nan 8.210 nan 0.000 0.419 92 T N 1.084 115.615 114.554 -0.037 0.000 2.821 92 T HA -0.137 4.210 4.350 -0.006 0.000 0.267 92 T C 1.859 176.498 174.700 -0.101 0.000 1.046 92 T CA 1.084 63.138 62.100 -0.077 0.000 1.139 92 T CB -0.240 68.591 68.868 -0.063 0.000 0.871 92 T HN 0.173 nan 8.240 nan 0.000 0.454 93 L N 1.298 122.481 121.223 -0.066 0.000 2.046 93 L HA 0.021 4.357 4.340 -0.006 0.000 0.208 93 L C 2.220 179.048 176.870 -0.070 0.000 1.077 93 L CA 1.842 56.650 54.840 -0.054 0.000 0.747 93 L CB -0.471 41.573 42.059 -0.025 0.000 0.896 93 L HN -0.028 nan 8.230 nan 0.000 0.432 94 K N -1.004 119.355 120.400 -0.069 0.000 2.097 94 K HA -0.088 4.228 4.320 -0.006 0.000 0.205 94 K C 1.946 178.367 176.600 -0.298 0.000 1.050 94 K CA 1.953 58.206 56.287 -0.056 0.000 0.938 94 K CB -0.634 31.935 32.500 0.114 0.000 0.718 94 K HN 0.392 nan 8.250 nan 0.000 0.442 95 T N -0.654 113.550 114.554 -0.584 0.000 2.737 95 T HA -0.073 4.274 4.350 -0.006 0.000 0.265 95 T C 1.722 176.206 174.700 -0.359 0.000 1.038 95 T CA 1.529 63.074 62.100 -0.924 0.000 1.144 95 T CB -0.642 67.817 68.868 -0.682 0.000 0.866 95 T HN 0.477 nan 8.240 nan 0.000 0.434 96 G N 0.939 109.625 108.800 -0.190 0.000 2.422 96 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.218 96 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.218 96 G C 1.465 176.354 174.900 -0.019 0.000 1.146 96 G CA 0.642 45.703 45.100 -0.065 0.000 0.769 96 G HN 0.496 nan 8.290 nan 0.000 0.547 97 E N -0.424 119.755 120.200 -0.035 0.000 2.077 97 E HA -0.050 4.297 4.350 -0.006 0.000 0.193 97 E C 2.457 179.075 176.600 0.029 0.000 0.989 97 E CA 0.551 56.954 56.400 0.005 0.000 0.800 97 E CB -0.125 29.581 29.700 0.010 0.000 0.746 97 E HN 0.299 nan 8.360 nan 0.000 0.452 98 L N 0.024 121.262 121.223 0.025 0.000 2.156 98 L HA -0.142 4.195 4.340 -0.006 0.000 0.208 98 L C 1.824 178.755 176.870 0.102 0.000 1.095 98 L CA 0.982 55.877 54.840 0.091 0.000 0.770 98 L CB 0.039 42.214 42.059 0.194 0.000 0.914 98 L HN 0.109 nan 8.230 nan 0.000 0.439 99 L N -0.660 120.617 121.223 0.090 0.000 2.558 99 L HA 0.268 4.605 4.340 -0.006 0.000 0.225 99 L C 1.431 178.406 176.870 0.175 0.000 1.128 99 L CA 0.798 55.736 54.840 0.162 0.000 0.868 99 L CB -0.732 41.437 42.059 0.182 0.000 1.006 99 L HN 0.302 nan 8.230 nan 0.000 0.454 100 G N -0.254 108.608 108.800 0.103 0.000 2.246 100 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.273 100 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.273 100 G C 0.382 175.325 174.900 0.072 0.000 1.055 100 G CA 0.169 45.301 45.100 0.053 0.000 0.851 100 G HN 0.616 nan 8.290 nan 0.000 0.500 101 A N -0.638 122.287 122.820 0.175 0.000 2.331 101 A HA 0.662 4.978 4.320 -0.006 0.000 0.283 101 A C 1.059 178.723 177.584 0.133 0.000 1.142 101 A CA 0.740 52.924 52.037 0.246 0.000 0.812 101 A CB 0.665 19.840 19.000 0.291 0.000 1.074 101 A HN 0.384 nan 8.150 nan 0.000 0.497 102 D N 0.916 121.407 120.400 0.151 0.000 2.117 102 D HA -0.063 4.574 4.640 -0.006 0.000 0.197 102 D C 0.634 176.996 176.300 0.103 0.000 0.987 102 D CA 1.567 55.651 54.000 0.140 0.000 0.829 102 D CB 0.187 41.122 40.800 0.225 0.000 0.961 102 D HN 0.594 nan 8.370 nan 0.000 0.460 103 R N -1.493 119.060 120.500 0.089 0.000 2.740 103 R HA 0.559 4.896 4.340 -0.006 0.000 0.273 103 R C -1.193 175.086 176.300 -0.034 0.000 0.998 103 R CA -0.701 55.382 56.100 -0.028 0.000 0.900 103 R CB 2.466 32.653 30.300 -0.187 0.000 1.223 103 R HN -0.120 nan 8.270 nan 0.000 0.466 104 T N 0.937 115.441 114.554 -0.082 0.000 2.916 104 T HA 0.445 4.792 4.350 -0.006 0.000 0.298 104 T C -0.820 173.790 174.700 -0.151 0.000 1.031 104 T CA -0.522 61.515 62.100 -0.106 0.000 0.993 104 T CB 2.153 70.963 68.868 -0.097 0.000 1.045 104 T HN 0.417 nan 8.240 nan 0.000 0.454 105 T N 2.867 117.310 114.554 -0.185 0.000 2.876 105 T HA 0.613 4.960 4.350 -0.006 0.000 0.289 105 T C -0.470 174.047 174.700 -0.306 0.000 1.014 105 T CA -0.595 61.321 62.100 -0.307 0.000 0.986 105 T CB 0.963 69.564 68.868 -0.445 0.000 1.021 105 T HN 0.451 nan 8.240 nan 0.000 0.458 106 I N 3.165 123.523 120.570 -0.353 0.000 2.354 106 I HA 0.393 4.560 4.170 -0.006 0.000 0.286 106 I C -0.933 174.938 176.117 -0.411 0.000 1.007 106 I CA -0.634 60.505 61.300 -0.268 0.000 1.167 106 I CB 0.801 38.699 38.000 -0.170 0.000 1.320 106 I HN 0.482 nan 8.210 nan 0.000 0.458 107 F N 6.399 126.243 119.950 -0.176 0.000 2.394 107 F HA 0.501 5.024 4.527 -0.006 0.000 0.340 107 F C 0.239 175.853 175.800 -0.311 0.000 1.105 107 F CA -0.348 57.509 58.000 -0.239 0.000 1.124 107 F CB 1.108 40.027 39.000 -0.136 0.000 1.145 107 F HN 0.163 nan 8.300 nan 0.000 0.505 108 L N 3.846 124.848 121.223 -0.369 0.000 2.334 108 L HA 0.523 4.859 4.340 -0.006 0.000 0.272 108 L C -0.937 175.838 176.870 -0.159 0.000 1.020 108 L CA -1.301 53.330 54.840 -0.348 0.000 0.812 108 L CB 1.812 43.517 42.059 -0.589 0.000 1.264 108 L HN 0.388 nan 8.230 nan 0.000 0.439 109 L N 1.821 123.061 121.223 0.027 0.000 2.264 109 L HA 0.337 4.673 4.340 -0.006 0.000 0.289 109 L C -0.372 176.647 176.870 0.249 0.000 1.044 109 L CA 0.053 54.970 54.840 0.129 0.000 0.807 109 L CB 0.913 43.011 42.059 0.064 0.000 1.192 109 L HN 0.414 nan 8.230 nan 0.000 0.425 110 D N 3.865 124.471 120.400 0.345 0.000 2.365 110 D HA 0.074 4.711 4.640 -0.006 0.000 0.237 110 D C 0.700 177.084 176.300 0.140 0.000 1.190 110 D CA 0.106 54.262 54.000 0.260 0.000 0.867 110 D CB 0.940 41.868 40.800 0.214 0.000 1.050 110 D HN 0.716 nan 8.370 nan 0.000 0.491 111 E N 2.292 122.556 120.200 0.106 0.000 2.150 111 E HA -0.148 4.198 4.350 -0.006 0.000 0.193 111 E C 1.202 177.831 176.600 0.048 0.000 0.985 111 E CA 0.901 57.339 56.400 0.064 0.000 0.814 111 E CB 0.417 30.148 29.700 0.052 0.000 0.752 111 E HN 0.623 nan 8.360 nan 0.000 0.466 112 E N 0.827 121.056 120.200 0.049 0.000 2.072 112 E HA -0.099 4.247 4.350 -0.006 0.000 0.190 112 E C 1.732 178.353 176.600 0.034 0.000 0.982 112 E CA 0.733 57.155 56.400 0.037 0.000 0.803 112 E CB 0.069 29.788 29.700 0.032 0.000 0.755 112 E HN 0.074 nan 8.360 nan 0.000 0.453 113 K N 0.377 120.800 120.400 0.037 0.000 2.459 113 K HA 0.010 4.327 4.320 -0.006 0.000 0.193 113 K C -0.052 176.572 176.600 0.040 0.000 1.030 113 K CA 0.094 56.401 56.287 0.034 0.000 1.026 113 K CB 0.395 32.911 32.500 0.026 0.000 0.809 113 K HN -0.036 nan 8.250 nan 0.000 0.504 114 Q N 1.020 120.846 119.800 0.044 0.000 2.439 114 Q HA -0.199 4.138 4.340 -0.006 0.000 0.325 114 Q C -1.171 174.855 176.000 0.042 0.000 1.372 114 Q CA 1.216 57.039 55.803 0.033 0.000 0.909 114 Q CB -1.661 27.083 28.738 0.010 0.000 1.167 114 Q HN 0.501 nan 8.270 nan 0.000 0.418 115 E N -0.102 120.152 120.200 0.089 0.000 2.266 115 E HA 0.600 4.947 4.350 -0.006 0.000 0.268 115 E C -0.322 176.397 176.600 0.198 0.000 0.879 115 E CA -0.846 55.628 56.400 0.123 0.000 0.762 115 E CB 1.459 31.246 29.700 0.144 0.000 1.199 115 E HN 0.132 nan 8.360 nan 0.000 0.422 116 L N 3.515 124.823 121.223 0.142 0.000 2.289 116 L HA 0.511 4.847 4.340 -0.006 0.000 0.285 116 L C -0.657 176.460 176.870 0.411 0.000 1.049 116 L CA -0.651 54.288 54.840 0.166 0.000 0.804 116 L CB 0.433 42.407 42.059 -0.142 0.000 1.195 116 L HN 0.455 nan 8.230 nan 0.000 0.428 117 W N 2.025 123.515 121.300 0.317 0.000 3.032 117 W HA 0.564 5.220 4.660 -0.007 0.000 0.335 117 W C -0.746 175.912 176.519 0.231 0.000 1.154 117 W CA -1.320 56.201 57.345 0.294 0.000 1.204 117 W CB 1.136 30.687 29.460 0.151 0.000 1.416 117 W HN 0.542 nan 8.180 nan 0.000 0.521 118 S N 2.185 117.953 115.700 0.114 0.000 2.465 118 S HA 0.200 4.667 4.470 -0.006 0.000 0.279 118 S C 0.313 174.793 174.600 -0.199 0.000 1.201 118 S CA -0.462 57.541 58.200 -0.329 0.000 1.053 118 S CB 1.590 64.533 63.200 -0.428 0.000 0.953 118 S HN 0.468 nan 8.310 nan 0.000 0.488 119 I N 4.229 124.531 120.570 -0.446 0.000 2.584 119 I HA 0.271 4.438 4.170 -0.006 0.000 0.255 119 I C 0.089 176.145 176.117 -0.101 0.000 1.145 119 I CA 0.720 61.865 61.300 -0.258 0.000 1.462 119 I CB 0.193 37.973 38.000 -0.368 0.000 1.102 119 I HN 0.595 nan 8.210 nan 0.000 0.433 120 V N 0.849 120.660 119.914 -0.170 0.000 2.841 120 V HA 0.816 4.933 4.120 -0.006 0.000 0.310 120 V C -0.836 175.151 176.094 -0.179 0.000 1.090 120 V CA -0.355 61.870 62.300 -0.125 0.000 0.930 120 V CB 1.644 33.408 31.823 -0.097 0.000 1.014 120 V HN 0.210 nan 8.190 nan 0.000 0.425 121 A N 3.133 125.873 122.820 -0.134 0.000 2.374 121 A HA 1.005 5.322 4.320 -0.006 0.000 0.305 121 A C -0.474 177.047 177.584 -0.104 0.000 1.053 121 A CA -0.016 51.931 52.037 -0.150 0.000 0.726 121 A CB 1.776 20.685 19.000 -0.152 0.000 1.229 121 A HN 1.498 nan 8.150 nan 0.000 0.431 122 A N 1.005 123.762 122.820 -0.104 0.000 2.346 122 A HA 1.030 5.347 4.320 -0.006 0.000 0.313 122 A C 0.545 178.087 177.584 -0.069 0.000 1.140 122 A CA -0.010 51.983 52.037 -0.074 0.000 0.826 122 A CB 1.055 20.015 19.000 -0.067 0.000 1.332 122 A HN 2.909 nan 8.150 nan 0.000 0.457 129 L N 2.035 123.256 121.223 -0.003 0.000 2.365 129 L HA 0.642 4.978 4.340 -0.006 0.000 0.267 129 L C 0.586 177.473 176.870 0.029 0.000 1.033 129 L CA -0.937 53.914 54.840 0.019 0.000 0.802 129 L CB 1.130 43.204 42.059 0.026 0.000 1.267 129 L HN 0.824 nan 8.230 nan 0.000 0.457 130 E N 1.356 121.594 120.200 0.064 0.000 2.152 130 E HA 0.347 4.693 4.350 -0.006 0.000 0.285 130 E C -1.035 175.644 176.600 0.131 0.000 1.043 130 E CA -0.470 55.997 56.400 0.112 0.000 0.839 130 E CB 0.802 30.595 29.700 0.155 0.000 1.069 130 E HN 0.326 nan 8.360 nan 0.000 0.399 131 I N 4.396 125.051 120.570 0.141 0.000 2.472 131 I HA 0.337 4.504 4.170 -0.006 0.000 0.290 131 I C 0.330 176.658 176.117 0.351 0.000 1.016 131 I CA -0.245 61.188 61.300 0.222 0.000 1.348 131 I CB 1.164 39.309 38.000 0.240 0.000 1.417 131 I HN 0.413 nan 8.210 nan 0.000 0.521 132 R N 7.237 127.927 120.500 0.316 0.000 2.515 132 R HA 0.678 5.014 4.340 -0.006 0.000 0.291 132 R C -1.495 174.962 176.300 0.262 0.000 1.046 132 R CA -0.472 55.815 56.100 0.312 0.000 0.914 132 R CB 1.380 31.819 30.300 0.231 0.000 1.191 132 R HN 0.751 nan 8.270 nan 0.000 0.435 133 I N 0.231 120.940 120.570 0.231 0.000 3.074 133 I HA 0.726 4.893 4.170 -0.006 0.000 0.310 133 I C -2.733 173.423 176.117 0.065 0.000 1.153 133 I CA -3.251 58.163 61.300 0.190 0.000 0.993 133 I CB 2.633 40.742 38.000 0.181 0.000 1.237 133 I HN 0.377 nan 8.210 nan 0.000 0.443 134 P HA 0.156 nan 4.420 nan 0.000 0.271 134 P C 0.282 177.507 177.300 -0.126 0.000 1.216 134 P CA -0.161 62.908 63.100 -0.053 0.000 0.776 134 P CB 1.134 32.787 31.700 -0.078 0.000 0.881 135 A N 3.013 125.784 122.820 -0.082 0.000 2.121 135 A HA -0.147 4.169 4.320 -0.006 0.000 0.218 135 A C 1.373 178.872 177.584 -0.142 0.000 1.154 135 A CA 1.628 53.605 52.037 -0.099 0.000 0.679 135 A CB -0.884 18.086 19.000 -0.050 0.000 0.795 135 A HN 0.638 nan 8.150 nan 0.000 0.458 136 D N -1.379 118.929 120.400 -0.154 0.000 2.369 136 D HA 0.061 4.698 4.640 -0.006 0.000 0.211 136 D C 0.088 176.262 176.300 -0.209 0.000 1.077 136 D CA 0.077 53.986 54.000 -0.152 0.000 0.842 136 D CB 0.104 40.837 40.800 -0.110 0.000 0.947 136 D HN 0.027 nan 8.370 nan 0.000 0.509 137 K N 0.867 121.055 120.400 -0.354 0.000 2.123 137 K HA 0.558 4.874 4.320 -0.006 0.000 0.259 137 K C 0.873 177.145 176.600 -0.546 0.000 0.960 137 K CA -0.062 55.860 56.287 -0.609 0.000 0.872 137 K CB 1.614 33.361 32.500 -1.255 0.000 1.079 137 K HN 0.246 nan 8.250 nan 0.000 0.440 138 G N 1.680 110.246 108.800 -0.389 0.000 2.855 138 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.352 138 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.352 138 G C 0.746 175.640 174.900 -0.009 0.000 1.415 138 G CA -0.483 44.577 45.100 -0.066 0.000 0.871 138 G HN 0.411 nan 8.290 nan 0.000 0.543 139 I N 0.699 121.320 120.570 0.085 0.000 2.286 139 I HA -0.160 4.007 4.170 -0.006 0.000 0.248 139 I C 3.285 179.380 176.117 -0.037 0.000 1.115 139 I CA 2.543 63.869 61.300 0.042 0.000 1.392 139 I CB -1.946 36.075 38.000 0.035 0.000 1.065 139 I HN 0.858 nan 8.210 nan 0.000 0.418 140 A N 1.097 123.855 122.820 -0.104 0.000 1.908 140 A HA -0.115 4.201 4.320 -0.006 0.000 0.218 140 A C 2.536 180.001 177.584 -0.199 0.000 1.181 140 A CA 1.930 53.837 52.037 -0.217 0.000 0.627 140 A CB -1.324 17.361 19.000 -0.524 0.000 0.818 140 A HN 0.418 nan 8.150 nan 0.000 0.445 141 G N -0.654 108.026 108.800 -0.200 0.000 2.418 141 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.217 141 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.217 141 G C 1.469 176.325 174.900 -0.074 0.000 1.158 141 G CA 1.091 46.093 45.100 -0.164 0.000 0.771 141 G HN 0.675 nan 8.290 nan 0.000 0.545 142 E N -0.031 120.168 120.200 -0.001 0.000 2.085 142 E HA -0.131 4.215 4.350 -0.006 0.000 0.194 142 E C 2.580 179.270 176.600 0.150 0.000 0.994 142 E CA 1.312 57.800 56.400 0.146 0.000 0.801 142 E CB -0.076 29.706 29.700 0.136 0.000 0.743 142 E HN 0.283 nan 8.360 nan 0.000 0.453 143 V N 0.969 120.909 119.914 0.044 0.000 2.453 143 V HA -0.181 3.935 4.120 -0.006 0.000 0.247 143 V C 2.417 178.511 176.094 0.000 0.000 1.048 143 V CA 1.534 63.852 62.300 0.030 0.000 1.049 143 V CB -0.590 31.225 31.823 -0.014 0.000 0.672 143 V HN 0.418 nan 8.190 nan 0.000 0.457 144 A N -0.199 122.594 122.820 -0.045 0.000 1.933 144 A HA -0.202 4.115 4.320 -0.006 0.000 0.218 144 A C 2.388 179.910 177.584 -0.104 0.000 1.175 144 A CA 2.516 54.513 52.037 -0.067 0.000 0.628 144 A CB -0.725 18.221 19.000 -0.090 0.000 0.814 144 A HN 0.505 nan 8.150 nan 0.000 0.444 145 T N -1.346 113.110 114.554 -0.162 0.000 2.814 145 T HA 0.066 4.412 4.350 -0.006 0.000 0.254 145 T C 1.241 175.675 174.700 -0.443 0.000 1.037 145 T CA 1.332 63.205 62.100 -0.378 0.000 1.143 145 T CB -0.281 68.217 68.868 -0.617 0.000 0.866 145 T HN 0.411 nan 8.240 nan 0.000 0.431 146 F N 0.942 120.877 119.950 -0.025 0.000 2.746 146 F HA 0.385 4.910 4.527 -0.005 0.000 0.297 146 F C 1.037 176.829 175.800 -0.013 0.000 1.113 146 F CA -0.205 57.785 58.000 -0.017 0.000 1.367 146 F CB -0.161 38.829 39.000 -0.016 0.000 1.111 146 F HN -0.047 nan 8.300 nan 0.000 0.590 147 K N 0.709 121.177 120.400 0.113 0.000 3.129 147 K HA -0.241 4.075 4.320 -0.006 0.000 0.273 147 K C -0.310 176.332 176.600 0.069 0.000 1.123 147 K CA 0.427 56.752 56.287 0.063 0.000 0.800 147 K CB -1.861 30.662 32.500 0.038 0.000 1.238 147 K HN 0.419 nan 8.250 nan 0.000 0.492 148 Q N -0.041 119.808 119.800 0.081 0.000 2.348 148 Q HA 0.501 4.837 4.340 -0.006 0.000 0.271 148 Q C -0.130 175.883 176.000 0.022 0.000 1.067 148 Q CA -1.117 54.716 55.803 0.049 0.000 0.839 148 Q CB 2.467 31.234 28.738 0.047 0.000 1.354 148 Q HN -0.003 nan 8.270 nan 0.000 0.447 149 V N 1.699 121.615 119.914 0.004 0.000 2.673 149 V HA 0.069 4.186 4.120 -0.006 0.000 0.303 149 V C -0.231 175.848 176.094 -0.025 0.000 1.046 149 V CA 0.112 62.397 62.300 -0.025 0.000 1.126 149 V CB 0.820 32.628 31.823 -0.024 0.000 0.934 149 V HN 0.463 nan 8.190 nan 0.000 0.487 150 V N 4.765 124.651 119.914 -0.048 0.000 2.444 150 V HA 0.400 4.517 4.120 -0.006 0.000 0.294 150 V C -0.070 175.989 176.094 -0.059 0.000 1.022 150 V CA -0.754 61.523 62.300 -0.039 0.000 0.850 150 V CB 1.730 33.534 31.823 -0.032 0.000 0.992 150 V HN 0.881 nan 8.190 nan 0.000 0.426 151 N N 5.369 124.056 118.700 -0.022 0.000 2.469 151 N HA 0.386 5.122 4.740 -0.006 0.000 0.253 151 N C -1.011 174.520 175.510 0.035 0.000 0.970 151 N CA -0.472 52.580 53.050 0.003 0.000 0.940 151 N CB 1.197 39.706 38.487 0.037 0.000 1.128 151 N HN 0.476 nan 8.380 nan 0.000 0.503 152 I N 5.690 126.276 120.570 0.028 0.000 2.304 152 I HA 0.333 4.500 4.170 -0.006 0.000 0.291 152 I C -1.894 174.298 176.117 0.125 0.000 1.018 152 I CA -1.996 59.339 61.300 0.059 0.000 1.260 152 I CB 1.019 38.986 38.000 -0.055 0.000 1.390 152 I HN 0.289 nan 8.210 nan 0.000 0.475 153 P HA 0.152 nan 4.420 nan 0.000 0.276 153 P C -0.488 176.943 177.300 0.219 0.000 1.261 153 P CA -0.487 62.720 63.100 0.178 0.000 0.800 153 P CB 0.779 32.573 31.700 0.156 0.000 1.066 154 F N 1.359 121.361 119.950 0.087 0.000 2.538 154 F HA 0.128 4.652 4.527 -0.006 0.000 0.371 154 F C 0.413 176.257 175.800 0.073 0.000 1.087 154 F CA 0.331 58.379 58.000 0.079 0.000 1.250 154 F CB 0.129 39.150 39.000 0.035 0.000 1.110 154 F HN 0.147 nan 8.300 nan 0.000 0.570 155 D N 5.727 125.854 120.400 -0.456 0.000 2.256 155 D HA 0.071 4.708 4.640 -0.006 0.000 0.240 155 D C 0.658 176.801 176.300 -0.262 0.000 1.062 155 D CA -0.526 52.949 54.000 -0.875 0.000 0.832 155 D CB 0.795 40.681 40.800 -1.523 0.000 1.135 155 D HN 0.458 nan 8.370 nan 0.000 0.484 156 F N 4.336 124.153 119.950 -0.222 0.000 2.154 156 F HA -0.244 4.280 4.527 -0.006 0.000 0.301 156 F C 1.002 176.866 175.800 0.106 0.000 1.087 156 F CA 1.548 59.543 58.000 -0.008 0.000 1.274 156 F CB -0.425 38.607 39.000 0.053 0.000 1.009 156 F HN 0.472 nan 8.300 nan 0.000 0.485 157 Y N -0.138 119.960 120.300 -0.337 0.000 2.421 157 Y HA -0.140 4.407 4.550 -0.006 0.000 0.292 157 Y C 2.599 178.407 175.900 -0.154 0.000 1.136 157 Y CA 1.186 59.062 58.100 -0.374 0.000 1.255 157 Y CB -1.541 36.728 38.460 -0.317 0.000 0.991 157 Y HN 0.380 nan 8.280 nan 0.000 0.552 158 H N -1.535 117.526 119.070 -0.015 0.000 2.524 158 H HA -0.056 4.497 4.556 -0.006 0.000 0.282 158 H C 0.531 175.844 175.328 -0.026 0.000 1.016 158 H CA 0.061 56.092 56.048 -0.028 0.000 1.270 158 H CB 0.314 30.061 29.762 -0.024 0.000 1.394 158 H HN 0.080 nan 8.280 nan 0.000 0.568 159 D N 0.697 121.153 120.400 0.093 0.000 2.312 159 D HA 0.000 4.637 4.640 -0.006 0.000 0.252 159 D C -1.678 174.608 176.300 -0.024 0.000 1.150 159 D CA -2.053 51.984 54.000 0.062 0.000 0.870 159 D CB 1.598 42.483 40.800 0.143 0.000 1.153 159 D HN 0.040 nan 8.370 nan 0.000 0.457 160 P HA -0.115 nan 4.420 nan 0.000 0.216 160 P C 1.024 178.302 177.300 -0.037 0.000 1.150 160 P CA 1.102 64.183 63.100 -0.032 0.000 0.843 160 P CB 0.206 31.900 31.700 -0.010 0.000 0.787 161 R N -0.276 120.228 120.500 0.007 0.000 2.293 161 R HA -0.050 4.287 4.340 -0.006 0.000 0.219 161 R C 2.095 178.408 176.300 0.022 0.000 1.091 161 R CA 1.457 57.586 56.100 0.048 0.000 1.004 161 R CB -0.701 29.672 30.300 0.122 0.000 0.865 161 R HN 0.331 nan 8.270 nan 0.000 0.469 162 S N -0.066 115.516 115.700 -0.196 0.000 2.562 162 S HA 0.037 4.503 4.470 -0.006 0.000 0.221 162 S C 1.756 176.125 174.600 -0.384 0.000 0.975 162 S CA 0.069 57.922 58.200 -0.577 0.000 0.918 162 S CB -0.152 62.277 63.200 -1.284 0.000 0.772 162 S HN 0.186 nan 8.310 nan 0.000 0.531 163 I N 0.776 121.222 120.570 -0.205 0.000 2.194 163 I HA -0.159 4.008 4.170 -0.006 0.000 0.246 163 I C 2.247 178.304 176.117 -0.100 0.000 1.093 163 I CA 1.771 62.968 61.300 -0.172 0.000 1.355 163 I CB -0.429 37.521 38.000 -0.084 0.000 1.046 163 I HN 0.363 nan 8.210 nan 0.000 0.413 164 F N 1.572 121.452 119.950 -0.118 0.000 2.102 164 F HA -0.257 4.267 4.527 -0.005 0.000 0.298 164 F C 2.453 178.222 175.800 -0.052 0.000 1.105 164 F CA 1.572 59.534 58.000 -0.062 0.000 1.239 164 F CB -0.338 38.650 39.000 -0.020 0.000 0.991 164 F HN 0.010 nan 8.300 nan 0.000 0.474 165 A N -0.114 122.730 122.820 0.039 0.000 1.933 165 A HA -0.220 4.097 4.320 -0.006 0.000 0.218 165 A C 2.143 179.635 177.584 -0.153 0.000 1.175 165 A CA 1.728 53.779 52.037 0.023 0.000 0.628 165 A CB -0.839 18.353 19.000 0.320 0.000 0.814 165 A HN 0.613 nan 8.150 nan 0.000 0.444 166 Q N -0.405 119.173 119.800 -0.371 0.000 2.124 166 Q HA -0.175 4.162 4.340 -0.006 0.000 0.202 166 Q C 2.008 177.837 176.000 -0.285 0.000 0.977 166 Q CA 1.664 57.160 55.803 -0.512 0.000 0.850 166 Q CB -0.157 28.137 28.738 -0.740 0.000 0.901 166 Q HN 0.662 nan 8.270 nan 0.000 0.429 167 K N 0.041 120.274 120.400 -0.277 0.000 2.062 167 K HA -0.113 4.204 4.320 -0.006 0.000 0.205 167 K C 2.100 178.560 176.600 -0.233 0.000 1.051 167 K CA 0.793 56.939 56.287 -0.236 0.000 0.941 167 K CB 0.094 32.445 32.500 -0.247 0.000 0.719 167 K HN 0.093 nan 8.250 nan 0.000 0.440 168 Q N 1.011 120.617 119.800 -0.323 0.000 2.170 168 Q HA -0.181 4.156 4.340 -0.006 0.000 0.203 168 Q C 1.863 177.821 176.000 -0.070 0.000 0.976 168 Q CA 1.220 56.888 55.803 -0.225 0.000 0.858 168 Q CB -0.210 28.381 28.738 -0.245 0.000 0.907 168 Q HN 0.409 nan 8.270 nan 0.000 0.433 169 E N 0.771 120.949 120.200 -0.036 0.000 2.110 169 E HA -0.169 4.178 4.350 -0.006 0.000 0.193 169 E C 1.389 178.002 176.600 0.022 0.000 0.988 169 E CA 0.786 57.213 56.400 0.046 0.000 0.804 169 E CB 0.293 30.051 29.700 0.097 0.000 0.745 169 E HN 0.120 nan 8.360 nan 0.000 0.458 170 K N 0.264 120.651 120.400 -0.022 0.000 2.209 170 K HA -0.114 4.202 4.320 -0.006 0.000 0.204 170 K C 2.131 178.728 176.600 -0.006 0.000 1.048 170 K CA 0.785 57.061 56.287 -0.017 0.000 0.940 170 K CB -0.177 32.299 32.500 -0.040 0.000 0.729 170 K HN 0.313 nan 8.250 nan 0.000 0.451 171 I N 0.586 121.149 120.570 -0.010 0.000 2.429 171 I HA -0.177 3.990 4.170 -0.006 0.000 0.247 171 I C 2.380 178.514 176.117 0.028 0.000 1.099 171 I CA 1.351 62.652 61.300 0.002 0.000 1.422 171 I CB -0.340 37.653 38.000 -0.011 0.000 1.112 171 I HN 0.153 nan 8.210 nan 0.000 0.430 172 T N -2.066 112.516 114.554 0.047 0.000 3.014 172 T HA 0.166 4.512 4.350 -0.006 0.000 0.263 172 T C 1.742 176.503 174.700 0.101 0.000 1.078 172 T CA 0.652 62.799 62.100 0.078 0.000 1.135 172 T CB 0.075 69.006 68.868 0.105 0.000 0.895 172 T HN 0.506 nan 8.240 nan 0.000 0.480 173 G N 0.425 109.281 108.800 0.093 0.000 2.184 173 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.264 173 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.264 173 G C -0.132 174.842 174.900 0.122 0.000 0.975 173 G CA 0.281 45.434 45.100 0.088 0.000 0.642 173 G HN 0.757 nan 8.290 nan 0.000 0.536 174 Y N 0.767 121.094 120.300 0.046 0.000 2.308 174 Y HA 0.696 5.243 4.550 -0.005 0.000 0.329 174 Y C 0.465 176.397 175.900 0.053 0.000 1.111 174 Y CA -1.353 56.779 58.100 0.054 0.000 1.179 174 Y CB 0.984 39.482 38.460 0.064 0.000 1.201 174 Y HN 0.235 nan 8.280 nan 0.000 0.483 175 R N 3.241 123.399 120.500 -0.570 0.000 2.310 175 R HA 0.403 4.740 4.340 -0.006 0.000 0.324 175 R C -1.448 174.511 176.300 -0.568 0.000 0.955 175 R CA -0.324 55.494 56.100 -0.470 0.000 0.830 175 R CB 0.715 30.711 30.300 -0.507 0.000 1.154 175 R HN 0.679 nan 8.270 nan 0.000 0.458 176 T N 5.852 120.262 114.554 -0.239 0.000 2.744 176 T HA 0.245 4.591 4.350 -0.006 0.000 0.291 176 T C 0.071 174.647 174.700 -0.206 0.000 0.957 176 T CA -0.074 62.033 62.100 0.012 0.000 1.002 176 T CB 0.464 69.556 68.868 0.373 0.000 0.919 176 T HN 0.562 nan 8.240 nan 0.000 0.468 177 Y N 1.757 122.054 120.300 -0.004 0.000 2.464 177 Y HA 0.196 4.743 4.550 -0.006 0.000 0.288 177 Y C 1.879 177.835 175.900 0.094 0.000 1.133 177 Y CA -0.084 58.001 58.100 -0.024 0.000 1.223 177 Y CB 0.475 38.972 38.460 0.063 0.000 1.187 177 Y HN 0.617 nan 8.280 nan 0.000 0.539 178 T N -1.587 113.137 114.554 0.283 0.000 2.887 178 T HA 0.642 4.989 4.350 -0.006 0.000 0.292 178 T C -0.801 174.027 174.700 0.212 0.000 1.087 178 T CA -0.829 61.407 62.100 0.226 0.000 1.009 178 T CB 2.568 71.571 68.868 0.225 0.000 1.203 178 T HN 0.082 nan 8.240 nan 0.000 0.518 179 M N 1.953 121.671 119.600 0.197 0.000 2.426 179 M HA 0.614 5.090 4.480 -0.006 0.000 0.289 179 M C -2.582 173.634 176.300 -0.140 0.000 1.168 179 M CA -1.018 54.282 55.300 0.001 0.000 0.933 179 M CB 2.195 34.622 32.600 -0.288 0.000 1.750 179 M HN 0.756 nan 8.290 nan 0.000 0.494 180 L N 4.222 125.126 121.223 -0.532 0.000 2.372 180 L HA 0.909 5.246 4.340 -0.006 0.000 0.274 180 L C -1.463 175.152 176.870 -0.425 0.000 0.988 180 L CA 0.035 54.561 54.840 -0.524 0.000 0.833 180 L CB 1.591 43.147 42.059 -0.838 0.000 1.236 180 L HN 0.759 nan 8.230 nan 0.000 0.410 181 A N 5.953 128.609 122.820 -0.274 0.000 2.318 181 A HA 0.855 5.171 4.320 -0.006 0.000 0.317 181 A C -1.475 175.989 177.584 -0.201 0.000 1.159 181 A CA -0.405 51.501 52.037 -0.218 0.000 0.799 181 A CB 0.761 19.680 19.000 -0.134 0.000 1.194 181 A HN 0.622 nan 8.150 nan 0.000 0.479 182 L N 4.070 125.146 121.223 -0.246 0.000 2.386 182 L HA 0.563 4.900 4.340 -0.006 0.000 0.271 182 L C -2.386 174.419 176.870 -0.108 0.000 0.993 182 L CA -1.748 52.962 54.840 -0.216 0.000 0.819 182 L CB 2.492 44.294 42.059 -0.428 0.000 1.294 182 L HN 0.456 nan 8.230 nan 0.000 0.414 183 P HA 0.182 nan 4.420 nan 0.000 0.280 183 P C -1.069 176.273 177.300 0.070 0.000 1.244 183 P CA -0.399 62.711 63.100 0.016 0.000 0.784 183 P CB 1.594 33.308 31.700 0.024 0.000 0.913 184 L N 4.779 126.052 121.223 0.083 0.000 2.272 184 L HA 0.428 4.765 4.340 -0.006 0.000 0.289 184 L C -0.478 176.431 176.870 0.064 0.000 1.032 184 L CA -0.315 54.593 54.840 0.113 0.000 0.810 184 L CB 0.351 42.487 42.059 0.128 0.000 1.205 184 L HN 0.285 nan 8.230 nan 0.000 0.422 185 L N 3.019 124.276 121.223 0.058 0.000 2.354 185 L HA 0.629 4.965 4.340 -0.006 0.000 0.264 185 L C 0.364 177.250 176.870 0.027 0.000 1.008 185 L CA -0.734 54.128 54.840 0.037 0.000 0.819 185 L CB 2.238 44.318 42.059 0.035 0.000 1.339 185 L HN 0.690 nan 8.230 nan 0.000 0.420 186 S N -0.141 115.570 115.700 0.018 0.000 2.640 186 S HA 0.191 4.658 4.470 -0.006 0.000 0.262 186 S C 0.834 175.440 174.600 0.010 0.000 1.232 186 S CA -0.570 57.637 58.200 0.011 0.000 0.988 186 S CB 0.840 64.044 63.200 0.007 0.000 1.034 186 S HN 0.645 nan 8.310 nan 0.000 0.569 187 E N 0.772 120.975 120.200 0.005 0.000 2.118 187 E HA -0.199 4.147 4.350 -0.006 0.000 0.195 187 E C 1.990 178.593 176.600 0.005 0.000 0.992 187 E CA 1.554 57.957 56.400 0.004 0.000 0.804 187 E CB -0.468 29.232 29.700 0.000 0.000 0.741 187 E HN 0.752 nan 8.360 nan 0.000 0.458 188 Q N -0.713 119.089 119.800 0.004 0.000 2.472 188 Q HA 0.147 4.484 4.340 -0.006 0.000 0.208 188 Q C 1.197 177.200 176.000 0.005 0.000 0.958 188 Q CA 0.802 56.606 55.803 0.003 0.000 0.932 188 Q CB 0.410 29.148 28.738 0.001 0.000 1.007 188 Q HN 0.377 nan 8.270 nan 0.000 0.508 189 G N 0.994 109.799 108.800 0.008 0.000 2.131 189 G HA2 -0.324 3.632 3.960 -0.006 0.000 0.223 189 G HA3 -0.324 3.632 3.960 -0.006 0.000 0.223 189 G C -0.059 174.846 174.900 0.008 0.000 0.990 189 G CA -0.026 45.080 45.100 0.011 0.000 0.671 189 G HN 0.299 nan 8.290 nan 0.000 0.521 190 R N -0.204 120.301 120.500 0.007 0.000 2.539 190 R HA 0.567 4.903 4.340 -0.006 0.000 0.275 190 R C 0.361 176.667 176.300 0.010 0.000 1.077 190 R CA -0.778 55.325 56.100 0.006 0.000 1.097 190 R CB 0.336 30.640 30.300 0.007 0.000 1.018 190 R HN 0.286 nan 8.270 nan 0.000 0.483 191 L N 5.395 126.622 121.223 0.007 0.000 2.369 191 L HA 0.054 4.390 4.340 -0.006 0.000 0.279 191 L C 0.443 177.323 176.870 0.017 0.000 1.108 191 L CA 0.306 55.152 54.840 0.010 0.000 0.852 191 L CB 1.355 43.414 42.059 -0.000 0.000 1.169 191 L HN 0.637 nan 8.230 nan 0.000 0.452 192 V N 4.870 124.797 119.914 0.021 0.000 2.379 192 V HA 0.371 4.488 4.120 -0.006 0.000 0.243 192 V C 0.928 177.030 176.094 0.014 0.000 1.035 192 V CA 1.149 63.462 62.300 0.021 0.000 1.035 192 V CB -0.647 31.190 31.823 0.024 0.000 0.673 192 V HN 0.922 nan 8.190 nan 0.000 0.457 193 A N -1.226 121.606 122.820 0.019 0.000 2.564 193 A HA 0.690 5.006 4.320 -0.006 0.000 0.291 193 A C -1.652 175.950 177.584 0.030 0.000 1.102 193 A CA -0.359 51.685 52.037 0.012 0.000 0.660 193 A CB 1.522 20.520 19.000 -0.003 0.000 1.283 193 A HN -0.046 nan 8.150 nan 0.000 0.430 194 V N 0.817 120.761 119.914 0.050 0.000 2.448 194 V HA 0.523 4.640 4.120 -0.006 0.000 0.295 194 V C -0.546 175.587 176.094 0.065 0.000 1.025 194 V CA -0.521 61.812 62.300 0.055 0.000 0.859 194 V CB 1.423 33.283 31.823 0.061 0.000 0.988 194 V HN 0.688 nan 8.190 nan 0.000 0.431 195 V N 5.178 125.072 119.914 -0.033 0.000 2.370 195 V HA 0.452 4.569 4.120 -0.006 0.000 0.283 195 V C -0.124 175.866 176.094 -0.175 0.000 1.023 195 V CA -0.408 61.826 62.300 -0.109 0.000 0.857 195 V CB 1.416 33.130 31.823 -0.181 0.000 0.985 195 V HN 0.938 nan 8.190 nan 0.000 0.443 196 Q N 4.448 124.184 119.800 -0.107 0.000 2.327 196 Q HA 0.638 4.975 4.340 -0.006 0.000 0.270 196 Q C -1.678 174.224 176.000 -0.164 0.000 1.022 196 Q CA -0.648 55.091 55.803 -0.107 0.000 0.773 196 Q CB 1.646 30.436 28.738 0.087 0.000 1.251 196 Q HN 0.706 nan 8.270 nan 0.000 0.457 197 L N 4.644 125.698 121.223 -0.283 0.000 2.295 197 L HA 0.535 4.872 4.340 -0.006 0.000 0.285 197 L C -0.808 175.977 176.870 -0.142 0.000 1.035 197 L CA -0.340 54.338 54.840 -0.270 0.000 0.806 197 L CB 1.252 42.992 42.059 -0.533 0.000 1.214 197 L HN 0.494 nan 8.230 nan 0.000 0.426 198 L N 3.581 124.873 121.223 0.116 0.000 2.365 198 L HA 0.554 4.890 4.340 -0.006 0.000 0.273 198 L C -0.566 176.552 176.870 0.413 0.000 1.000 198 L CA -1.007 53.993 54.840 0.268 0.000 0.819 198 L CB 1.579 43.787 42.059 0.248 0.000 1.284 198 L HN 0.618 nan 8.230 nan 0.000 0.418 199 N N 1.545 120.489 118.700 0.406 0.000 2.573 199 N HA -0.161 4.576 4.740 -0.006 0.000 0.275 199 N C -0.478 175.048 175.510 0.026 0.000 1.208 199 N CA 0.495 53.681 53.050 0.227 0.000 0.688 199 N CB -0.659 37.987 38.487 0.265 0.000 0.882 199 N HN 0.614 nan 8.380 nan 0.000 0.548 200 K N 1.396 121.563 120.400 -0.388 0.000 2.511 200 K HA 0.136 4.453 4.320 -0.006 0.000 0.280 200 K C 0.070 176.504 176.600 -0.277 0.000 1.008 200 K CA 0.442 56.333 56.287 -0.660 0.000 1.050 200 K CB 0.358 32.241 32.500 -1.028 0.000 0.889 200 K HN 0.407 nan 8.250 nan 0.000 0.484 201 L N 4.476 125.586 121.223 -0.188 0.000 2.334 201 L HA 0.380 4.717 4.340 -0.006 0.000 0.275 201 L C 0.429 177.227 176.870 -0.120 0.000 1.036 201 L CA -1.055 53.712 54.840 -0.122 0.000 0.807 201 L CB 1.530 43.549 42.059 -0.067 0.000 1.231 201 L HN 0.597 nan 8.230 nan 0.000 0.438 202 K N 2.129 122.462 120.400 -0.111 0.000 2.414 202 K HA 0.056 4.373 4.320 -0.006 0.000 0.272 202 K C -1.531 175.044 176.600 -0.042 0.000 0.993 202 K CA -1.147 55.093 56.287 -0.079 0.000 0.964 202 K CB 0.491 32.944 32.500 -0.078 0.000 0.925 202 K HN 0.323 nan 8.250 nan 0.000 0.487 203 P HA -0.155 nan 4.420 nan 0.000 0.218 203 P C -0.613 176.741 177.300 0.089 0.000 1.149 203 P CA 1.213 64.333 63.100 0.033 0.000 0.817 203 P CB 0.125 31.850 31.700 0.041 0.000 0.785 204 Y N -0.565 119.715 120.300 -0.033 0.000 2.391 204 Y HA 0.596 5.142 4.550 -0.006 0.000 0.341 204 Y C -0.913 174.965 175.900 -0.036 0.000 0.965 204 Y CA -0.852 57.230 58.100 -0.029 0.000 1.067 204 Y CB 1.619 40.064 38.460 -0.025 0.000 1.199 204 Y HN -0.337 nan 8.280 nan 0.000 0.450 205 S N 6.768 121.934 115.700 -0.889 0.000 2.546 205 S HA 0.533 5.000 4.470 -0.006 0.000 0.274 205 S C -2.851 171.175 174.600 -0.957 0.000 1.121 205 S CA -1.310 56.418 58.200 -0.786 0.000 0.887 205 S CB 1.964 64.955 63.200 -0.349 0.000 1.094 205 S HN 0.534 nan 8.310 nan 0.000 0.474 206 P HA 0.152 nan 4.420 nan 0.000 0.267 206 P C -1.944 175.241 177.300 -0.191 0.000 1.200 206 P CA -0.847 62.081 63.100 -0.286 0.000 0.772 206 P CB -0.073 31.566 31.700 -0.102 0.000 0.855 207 P HA -0.181 nan 4.420 nan 0.000 0.218 207 P C 0.048 177.314 177.300 -0.056 0.000 1.152 207 P CA 1.706 64.767 63.100 -0.065 0.000 0.857 207 P CB 0.040 31.728 31.700 -0.021 0.000 0.787 208 D N -1.346 119.025 120.400 -0.049 0.000 3.008 208 D HA 0.317 4.953 4.640 -0.006 0.000 0.312 208 D C -0.060 176.213 176.300 -0.044 0.000 1.361 208 D CA -0.184 53.794 54.000 -0.036 0.000 0.858 208 D CB 0.369 41.158 40.800 -0.020 0.000 1.098 208 D HN 0.056 nan 8.370 nan 0.000 0.482 209 A N 0.862 123.641 122.820 -0.067 0.000 2.354 209 A HA 0.477 4.793 4.320 -0.006 0.000 0.269 209 A C 0.559 178.109 177.584 -0.056 0.000 1.109 209 A CA -0.385 51.609 52.037 -0.073 0.000 0.800 209 A CB 0.696 19.629 19.000 -0.112 0.000 1.045 209 A HN 0.308 nan 8.150 nan 0.000 0.489 210 L N 2.003 123.197 121.223 -0.048 0.000 2.464 210 L HA 0.062 4.399 4.340 -0.006 0.000 0.264 210 L C 1.742 178.580 176.870 -0.053 0.000 1.199 210 L CA -0.548 54.270 54.840 -0.036 0.000 0.818 210 L CB 0.234 42.278 42.059 -0.026 0.000 1.102 210 L HN 0.893 nan 8.230 nan 0.000 0.473 211 L N 2.711 123.913 121.223 -0.036 0.000 2.043 211 L HA -0.217 4.119 4.340 -0.006 0.000 0.212 211 L C 2.418 179.209 176.870 -0.132 0.000 1.075 211 L CA 2.334 57.146 54.840 -0.047 0.000 0.752 211 L CB -0.657 41.396 42.059 -0.009 0.000 0.891 211 L HN 0.792 nan 8.230 nan 0.000 0.432 212 A N -1.041 121.697 122.820 -0.138 0.000 2.019 212 A HA -0.206 4.110 4.320 -0.006 0.000 0.219 212 A C 2.107 179.542 177.584 -0.247 0.000 1.164 212 A CA 1.828 53.693 52.037 -0.287 0.000 0.644 212 A CB -0.557 18.367 19.000 -0.126 0.000 0.805 212 A HN 0.688 nan 8.150 nan 0.000 0.449 213 E N -0.653 119.452 120.200 -0.159 0.000 2.230 213 E HA -0.088 4.259 4.350 -0.006 0.000 0.192 213 E C 1.902 178.410 176.600 -0.154 0.000 0.987 213 E CA 0.831 57.148 56.400 -0.140 0.000 0.841 213 E CB -0.048 29.593 29.700 -0.099 0.000 0.783 213 E HN 0.794 nan 8.360 nan 0.000 0.481 214 R N 1.401 121.807 120.500 -0.155 0.000 2.362 214 R HA 0.166 4.503 4.340 -0.006 0.000 0.227 214 R C 0.948 177.154 176.300 -0.156 0.000 0.905 214 R CA -0.156 55.855 56.100 -0.149 0.000 1.067 214 R CB -0.620 29.602 30.300 -0.129 0.000 1.078 214 R HN 0.088 nan 8.270 nan 0.000 0.516 215 I N 0.176 120.625 120.570 -0.202 0.000 2.575 215 I HA 0.229 4.396 4.170 -0.006 0.000 0.285 215 I C -0.295 175.685 176.117 -0.228 0.000 1.085 215 I CA -0.505 60.666 61.300 -0.214 0.000 1.403 215 I CB 0.648 38.477 38.000 -0.286 0.000 1.409 215 I HN -0.216 nan 8.210 nan 0.000 0.557 216 D N 4.564 124.839 120.400 -0.207 0.000 2.316 216 D HA 0.059 4.696 4.640 -0.006 0.000 0.245 216 D C 0.711 176.871 176.300 -0.234 0.000 1.171 216 D CA -0.407 53.469 54.000 -0.208 0.000 0.856 216 D CB 0.735 41.424 40.800 -0.186 0.000 1.090 216 D HN 0.745 nan 8.370 nan 0.000 0.476 217 N N 2.986 121.498 118.700 -0.314 0.000 2.521 217 N HA -0.138 4.598 4.740 -0.006 0.000 0.188 217 N C 0.709 176.099 175.510 -0.200 0.000 1.146 217 N CA 0.630 53.419 53.050 -0.435 0.000 0.893 217 N CB 0.071 38.036 38.487 -0.869 0.000 0.975 217 N HN 0.329 nan 8.380 nan 0.000 0.451 218 Q N -0.004 119.714 119.800 -0.138 0.000 2.360 218 Q HA 0.223 4.560 4.340 -0.006 0.000 0.202 218 Q C 0.987 176.964 176.000 -0.039 0.000 0.915 218 Q CA 0.537 56.303 55.803 -0.061 0.000 0.943 218 Q CB -0.109 28.593 28.738 -0.060 0.000 1.064 218 Q HN 0.500 nan 8.270 nan 0.000 0.511 219 G N 1.179 109.924 108.800 -0.092 0.000 2.645 219 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.246 219 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.246 219 G C -0.514 174.273 174.900 -0.188 0.000 1.322 219 G CA -0.492 44.533 45.100 -0.124 0.000 0.898 219 G HN 0.218 nan 8.290 nan 0.000 0.573 220 F N 1.619 121.583 119.950 0.023 0.000 2.429 220 F HA 0.533 5.057 4.527 -0.005 0.000 0.348 220 F C 1.565 177.376 175.800 0.019 0.000 1.109 220 F CA 0.531 58.540 58.000 0.015 0.000 1.232 220 F CB 1.394 40.394 39.000 0.000 0.000 1.157 220 F HN 0.747 nan 8.300 nan 0.000 0.564 221 T N -1.769 112.906 114.554 0.202 0.000 2.936 221 T HA 0.259 4.606 4.350 -0.006 0.000 0.282 221 T C 1.024 175.795 174.700 0.119 0.000 1.003 221 T CA -0.723 61.450 62.100 0.121 0.000 1.005 221 T CB 1.438 70.356 68.868 0.082 0.000 1.097 221 T HN 0.458 nan 8.240 nan 0.000 0.532 222 S N 0.573 116.324 115.700 0.085 0.000 2.383 222 S HA -0.089 4.378 4.470 -0.006 0.000 0.229 222 S C 2.423 177.073 174.600 0.082 0.000 1.030 222 S CA 1.197 59.442 58.200 0.074 0.000 1.002 222 S CB -0.955 62.279 63.200 0.057 0.000 0.829 222 S HN 0.891 nan 8.310 nan 0.000 0.467 223 A N 1.940 124.810 122.820 0.083 0.000 1.930 223 A HA -0.143 4.174 4.320 -0.006 0.000 0.217 223 A C 1.797 179.451 177.584 0.116 0.000 1.175 223 A CA 1.549 53.638 52.037 0.086 0.000 0.627 223 A CB -0.576 18.468 19.000 0.073 0.000 0.815 223 A HN 0.346 nan 8.150 nan 0.000 0.443 224 D N -0.435 120.048 120.400 0.139 0.000 2.123 224 D HA -0.178 4.458 4.640 -0.006 0.000 0.196 224 D C 1.848 178.248 176.300 0.167 0.000 0.992 224 D CA 1.531 55.638 54.000 0.179 0.000 0.833 224 D CB -0.398 40.557 40.800 0.257 0.000 0.954 224 D HN 0.723 nan 8.370 nan 0.000 0.455 225 E N 0.181 120.456 120.200 0.126 0.000 2.085 225 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 225 E C 1.958 178.662 176.600 0.175 0.000 0.994 225 E CA 0.963 57.430 56.400 0.111 0.000 0.801 225 E CB 0.216 29.957 29.700 0.068 0.000 0.743 225 E HN 0.138 nan 8.360 nan 0.000 0.453 226 Q N 0.106 119.990 119.800 0.139 0.000 2.123 226 Q HA -0.132 4.204 4.340 -0.006 0.000 0.199 226 Q C 2.293 178.379 176.000 0.142 0.000 0.966 226 Q CA 0.641 56.518 55.803 0.124 0.000 0.845 226 Q CB -0.284 28.504 28.738 0.084 0.000 0.907 226 Q HN 0.299 nan 8.270 nan 0.000 0.439 227 L N 0.328 121.654 121.223 0.170 0.000 2.131 227 L HA -0.110 4.227 4.340 -0.006 0.000 0.210 227 L C 2.027 179.074 176.870 0.294 0.000 1.092 227 L CA 1.286 56.243 54.840 0.195 0.000 0.759 227 L CB -0.771 41.415 42.059 0.212 0.000 0.903 227 L HN 0.100 nan 8.230 nan 0.000 0.435 228 F N 0.185 120.239 119.950 0.175 0.000 2.161 228 F HA -0.248 4.275 4.527 -0.006 0.000 0.300 228 F C 2.246 178.165 175.800 0.199 0.000 1.089 228 F CA 1.554 59.675 58.000 0.202 0.000 1.282 228 F CB -0.283 38.761 39.000 0.073 0.000 1.010 228 F HN 0.236 nan 8.300 nan 0.000 0.485 229 Q N 0.600 120.397 119.800 -0.005 0.000 2.364 229 Q HA -0.159 4.178 4.340 -0.006 0.000 0.209 229 Q C 1.913 177.803 176.000 -0.183 0.000 0.977 229 Q CA 1.095 56.816 55.803 -0.135 0.000 0.885 229 Q CB -0.649 28.082 28.738 -0.010 0.000 0.941 229 Q HN 0.542 nan 8.270 nan 0.000 0.464 230 E N -0.427 119.674 120.200 -0.164 0.000 2.204 230 E HA -0.082 4.265 4.350 -0.006 0.000 0.194 230 E C 1.380 177.694 176.600 -0.478 0.000 0.989 230 E CA 0.716 56.923 56.400 -0.321 0.000 0.824 230 E CB -0.091 29.360 29.700 -0.415 0.000 0.756 230 E HN 0.433 nan 8.360 nan 0.000 0.477 231 F N 0.089 119.863 119.950 -0.293 0.000 2.678 231 F HA 0.250 4.774 4.527 -0.006 0.000 0.291 231 F C 2.279 177.848 175.800 -0.385 0.000 1.123 231 F CA 0.285 58.112 58.000 -0.290 0.000 1.395 231 F CB -0.272 38.583 39.000 -0.242 0.000 1.121 231 F HN -0.073 nan 8.300 nan 0.000 0.592 232 A N 1.189 123.739 122.820 -0.450 0.000 1.908 232 A HA -0.121 4.196 4.320 -0.006 0.000 0.218 232 A C -0.265 177.222 177.584 -0.162 0.000 1.181 232 A CA 1.682 53.465 52.037 -0.423 0.000 0.627 232 A CB -1.914 16.803 19.000 -0.471 0.000 0.818 232 A HN 0.184 nan 8.150 nan 0.000 0.445 233 P HA -0.093 nan 4.420 nan 0.000 0.215 233 P C 1.727 178.992 177.300 -0.058 0.000 1.153 233 P CA 1.746 64.797 63.100 -0.082 0.000 0.853 233 P CB -0.116 31.532 31.700 -0.088 0.000 0.788 234 S N -1.094 114.571 115.700 -0.058 0.000 2.383 234 S HA -0.071 4.396 4.470 -0.006 0.000 0.227 234 S C 1.837 176.433 174.600 -0.006 0.000 1.026 234 S CA 0.883 59.068 58.200 -0.026 0.000 0.981 234 S CB -0.981 62.213 63.200 -0.010 0.000 0.818 234 S HN 0.082 nan 8.310 nan 0.000 0.472 235 I N 0.913 121.482 120.570 -0.002 0.000 2.202 235 I HA -0.173 3.993 4.170 -0.006 0.000 0.242 235 I C 2.718 178.838 176.117 0.006 0.000 1.091 235 I CA 1.108 62.416 61.300 0.014 0.000 1.368 235 I CB -0.289 37.732 38.000 0.035 0.000 1.058 235 I HN 0.166 nan 8.210 nan 0.000 0.410 236 R N 0.369 120.867 120.500 -0.003 0.000 2.091 236 R HA -0.224 4.113 4.340 -0.006 0.000 0.238 236 R C 2.340 178.634 176.300 -0.010 0.000 1.136 236 R CA 1.595 57.693 56.100 -0.003 0.000 0.959 236 R CB -0.516 29.779 30.300 -0.009 0.000 0.856 236 R HN 0.251 nan 8.270 nan 0.000 0.437 237 L N 1.042 122.257 121.223 -0.014 0.000 2.012 237 L HA -0.176 4.161 4.340 -0.006 0.000 0.210 237 L C 1.982 178.843 176.870 -0.015 0.000 1.073 237 L CA 1.761 56.591 54.840 -0.017 0.000 0.748 237 L CB -0.323 41.726 42.059 -0.017 0.000 0.891 237 L HN 0.133 nan 8.230 nan 0.000 0.431 238 I N -1.081 119.486 120.570 -0.005 0.000 2.202 238 I HA -0.306 3.860 4.170 -0.006 0.000 0.242 238 I C 2.344 178.457 176.117 -0.007 0.000 1.091 238 I CA 1.369 62.670 61.300 0.002 0.000 1.368 238 I CB -0.260 37.750 38.000 0.016 0.000 1.058 238 I HN 0.278 nan 8.210 nan 0.000 0.410 239 L N -0.152 121.068 121.223 -0.005 0.000 2.072 239 L HA -0.135 4.202 4.340 -0.006 0.000 0.205 239 L C 2.581 179.436 176.870 -0.024 0.000 1.079 239 L CA 1.127 55.965 54.840 -0.004 0.000 0.752 239 L CB -0.557 41.504 42.059 0.002 0.000 0.906 239 L HN 0.223 nan 8.230 nan 0.000 0.436 240 E N 0.079 120.264 120.200 -0.025 0.000 2.112 240 E HA -0.129 4.218 4.350 -0.006 0.000 0.190 240 E C 2.396 178.960 176.600 -0.059 0.000 0.979 240 E CA 1.473 57.854 56.400 -0.032 0.000 0.814 240 E CB -0.039 29.650 29.700 -0.019 0.000 0.762 240 E HN 0.512 nan 8.360 nan 0.000 0.460 241 S N 1.336 116.998 115.700 -0.063 0.000 2.368 241 S HA -0.158 4.309 4.470 -0.006 0.000 0.225 241 S C 2.324 176.839 174.600 -0.141 0.000 1.030 241 S CA 1.652 59.805 58.200 -0.078 0.000 0.999 241 S CB -0.480 62.681 63.200 -0.067 0.000 0.844 241 S HN 0.244 nan 8.310 nan 0.000 0.459 242 S N 2.487 118.066 115.700 -0.202 0.000 2.368 242 S HA -0.105 4.362 4.470 -0.006 0.000 0.224 242 S C 2.042 176.137 174.600 -0.841 0.000 1.029 242 S CA 0.908 58.839 58.200 -0.448 0.000 0.988 242 S CB -0.675 62.349 63.200 -0.293 0.000 0.838 242 S HN 0.623 nan 8.310 nan 0.000 0.462 243 R N 1.185 121.435 120.500 -0.417 0.000 2.073 243 R HA -0.038 4.299 4.340 -0.006 0.000 0.234 243 R C 2.352 178.570 176.300 -0.138 0.000 1.134 243 R CA 1.718 57.687 56.100 -0.220 0.000 0.952 243 R CB -0.671 29.616 30.300 -0.023 0.000 0.850 243 R HN 0.455 nan 8.270 nan 0.000 0.433 244 S N 0.275 115.915 115.700 -0.100 0.000 2.383 244 S HA -0.161 4.306 4.470 -0.006 0.000 0.229 244 S C 1.396 175.985 174.600 -0.019 0.000 1.030 244 S CA 1.337 59.513 58.200 -0.041 0.000 1.002 244 S CB -0.381 62.803 63.200 -0.026 0.000 0.829 244 S HN 0.414 nan 8.310 nan 0.000 0.467 245 F N 1.463 121.293 119.950 -0.199 0.000 2.186 245 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 245 F C 1.813 177.612 175.800 -0.001 0.000 1.090 245 F CA 1.137 59.054 58.000 -0.139 0.000 1.307 245 F CB -0.405 38.477 39.000 -0.198 0.000 1.019 245 F HN 0.159 nan 8.300 nan 0.000 0.489 246 Y N 0.430 120.707 120.300 -0.038 0.000 2.163 246 Y HA -0.155 4.390 4.550 -0.008 0.000 0.288 246 Y C 2.540 178.340 175.900 -0.167 0.000 1.136 246 Y CA 1.087 59.111 58.100 -0.127 0.000 1.147 246 Y CB -1.377 37.091 38.460 0.014 0.000 0.987 246 Y HN 0.079 nan 8.280 nan 0.000 0.509 247 I N -0.304 120.297 120.570 0.052 0.000 2.252 247 I HA -0.265 3.902 4.170 -0.006 0.000 0.245 247 I C 2.566 178.640 176.117 -0.071 0.000 1.102 247 I CA 1.176 62.473 61.300 -0.005 0.000 1.385 247 I CB -0.639 37.365 38.000 0.007 0.000 1.064 247 I HN 0.134 nan 8.210 nan 0.000 0.414 248 A N 0.244 123.004 122.820 -0.100 0.000 1.933 248 A HA -0.208 4.109 4.320 -0.006 0.000 0.218 248 A C 2.375 179.848 177.584 -0.185 0.000 1.175 248 A CA 2.434 54.398 52.037 -0.122 0.000 0.628 248 A CB -1.043 17.895 19.000 -0.103 0.000 0.814 248 A HN 0.376 nan 8.150 nan 0.000 0.444 249 T N 0.385 114.759 114.554 -0.301 0.000 2.777 249 T HA -0.170 4.177 4.350 -0.006 0.000 0.266 249 T C 2.167 176.733 174.700 -0.223 0.000 1.040 249 T CA 1.658 63.554 62.100 -0.339 0.000 1.141 249 T CB -0.283 68.260 68.868 -0.542 0.000 0.868 249 T HN 0.856 nan 8.240 nan 0.000 0.444 250 Q N 1.004 120.698 119.800 -0.177 0.000 2.119 250 Q HA -0.046 4.291 4.340 -0.006 0.000 0.201 250 Q C 1.984 177.914 176.000 -0.117 0.000 0.972 250 Q CA 1.178 56.894 55.803 -0.144 0.000 0.847 250 Q CB -0.295 28.380 28.738 -0.105 0.000 0.903 250 Q HN 0.345 nan 8.270 nan 0.000 0.433 251 K N 0.581 120.922 120.400 -0.099 0.000 2.211 251 K HA -0.144 4.173 4.320 -0.006 0.000 0.203 251 K C 2.205 178.755 176.600 -0.084 0.000 1.050 251 K CA 1.282 57.522 56.287 -0.078 0.000 0.945 251 K CB -0.009 32.453 32.500 -0.062 0.000 0.732 251 K HN 0.370 nan 8.250 nan 0.000 0.451 252 Q N 1.306 121.044 119.800 -0.102 0.000 2.083 252 Q HA -0.162 4.175 4.340 -0.006 0.000 0.198 252 Q C 2.211 178.149 176.000 -0.103 0.000 0.969 252 Q CA 1.204 56.948 55.803 -0.097 0.000 0.838 252 Q CB 0.075 28.746 28.738 -0.112 0.000 0.900 252 Q HN 0.168 nan 8.270 nan 0.000 0.436 253 R N -0.233 120.189 120.500 -0.129 0.000 2.096 253 R HA -0.128 4.209 4.340 -0.006 0.000 0.235 253 R C 2.105 178.330 176.300 -0.125 0.000 1.127 253 R CA 1.218 57.233 56.100 -0.142 0.000 0.968 253 R CB -0.285 29.900 30.300 -0.192 0.000 0.861 253 R HN 0.319 nan 8.270 nan 0.000 0.440 254 A N 0.767 123.523 122.820 -0.107 0.000 1.877 254 A HA -0.112 4.205 4.320 -0.006 0.000 0.216 254 A C 2.365 179.904 177.584 -0.074 0.000 1.186 254 A CA 1.736 53.722 52.037 -0.086 0.000 0.620 254 A CB -0.870 18.092 19.000 -0.064 0.000 0.822 254 A HN 0.529 nan 8.150 nan 0.000 0.443 255 A N -0.339 122.442 122.820 -0.065 0.000 1.930 255 A HA 0.212 4.529 4.320 -0.006 0.000 0.217 255 A C 2.479 180.030 177.584 -0.055 0.000 1.175 255 A CA 1.946 53.952 52.037 -0.051 0.000 0.627 255 A CB -0.944 18.030 19.000 -0.043 0.000 0.815 255 A HN 1.050 nan 8.150 nan 0.000 0.443 256 A N -0.061 122.719 122.820 -0.067 0.000 1.902 256 A HA 0.160 4.477 4.320 -0.006 0.000 0.217 256 A C 2.472 180.009 177.584 -0.079 0.000 1.181 256 A CA 2.005 54.002 52.037 -0.066 0.000 0.623 256 A CB -0.931 18.024 19.000 -0.074 0.000 0.818 256 A HN 1.029 nan 8.150 nan 0.000 0.443 257 A N -0.658 122.099 122.820 -0.105 0.000 1.930 257 A HA -0.074 4.243 4.320 -0.006 0.000 0.217 257 A C 2.225 179.748 177.584 -0.103 0.000 1.175 257 A CA 1.710 53.668 52.037 -0.133 0.000 0.627 257 A CB -0.513 18.385 19.000 -0.171 0.000 0.815 257 A HN 0.538 nan 8.150 nan 0.000 0.443 258 M N -1.203 118.351 119.600 -0.077 0.000 2.117 258 M HA -0.130 4.347 4.480 -0.006 0.000 0.262 258 M C 2.395 178.666 176.300 -0.050 0.000 1.065 258 M CA 1.678 56.941 55.300 -0.061 0.000 1.114 258 M CB -0.435 32.141 32.600 -0.041 0.000 1.361 258 M HN 0.401 nan 8.290 nan 0.000 0.408 259 M N -0.267 119.311 119.600 -0.037 0.000 2.117 259 M HA -0.208 4.268 4.480 -0.006 0.000 0.262 259 M C 2.225 178.512 176.300 -0.023 0.000 1.065 259 M CA 1.528 56.817 55.300 -0.017 0.000 1.114 259 M CB -0.510 32.082 32.600 -0.013 0.000 1.361 259 M HN 0.069 nan 8.290 nan 0.000 0.408 260 K N 1.053 121.427 120.400 -0.044 0.000 2.103 260 K HA -0.099 4.218 4.320 -0.006 0.000 0.207 260 K C 1.772 178.340 176.600 -0.055 0.000 1.048 260 K CA 1.811 58.070 56.287 -0.047 0.000 0.930 260 K CB -0.402 32.056 32.500 -0.070 0.000 0.716 260 K HN 0.254 nan 8.250 nan 0.000 0.444 261 A N 0.192 122.964 122.820 -0.080 0.000 1.933 261 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 261 A C 2.301 179.800 177.584 -0.141 0.000 1.175 261 A CA 1.755 53.724 52.037 -0.113 0.000 0.628 261 A CB -0.758 18.161 19.000 -0.134 0.000 0.814 261 A HN 0.142 nan 8.150 nan 0.000 0.444 262 V N 0.451 120.311 119.914 -0.090 0.000 2.332 262 V HA -0.308 3.809 4.120 -0.006 0.000 0.248 262 V C 2.556 178.697 176.094 0.078 0.000 1.055 262 V CA 2.463 64.762 62.300 -0.001 0.000 1.038 262 V CB -0.685 31.210 31.823 0.120 0.000 0.651 262 V HN 0.719 nan 8.190 nan 0.000 0.450 263 K N 0.138 120.563 120.400 0.041 0.000 2.032 263 K HA -0.191 4.126 4.320 -0.006 0.000 0.209 263 K C 2.335 178.957 176.600 0.036 0.000 1.048 263 K CA 2.011 58.326 56.287 0.047 0.000 0.927 263 K CB -0.239 32.276 32.500 0.025 0.000 0.712 263 K HN 0.475 nan 8.250 nan 0.000 0.441 264 S N 1.364 117.063 115.700 -0.002 0.000 2.368 264 S HA -0.103 4.364 4.470 -0.006 0.000 0.225 264 S C 1.888 176.485 174.600 -0.005 0.000 1.030 264 S CA 1.271 59.466 58.200 -0.008 0.000 0.999 264 S CB -0.213 62.969 63.200 -0.030 0.000 0.844 264 S HN 0.281 nan 8.310 nan 0.000 0.459 265 L N 1.743 122.936 121.223 -0.050 0.000 2.217 265 L HA -0.035 4.302 4.340 -0.006 0.000 0.211 265 L C 2.626 179.610 176.870 0.190 0.000 1.107 265 L CA 1.107 55.916 54.840 -0.050 0.000 0.783 265 L CB -0.632 41.161 42.059 -0.443 0.000 0.919 265 L HN 0.419 nan 8.230 nan 0.000 0.442 266 S N -0.829 115.018 115.700 0.246 0.000 2.414 266 S HA -0.152 4.315 4.470 -0.006 0.000 0.227 266 S C 1.564 176.238 174.600 0.124 0.000 1.022 266 S CA 0.436 58.783 58.200 0.246 0.000 0.958 266 S CB -0.137 63.184 63.200 0.202 0.000 0.797 266 S HN 0.503 nan 8.310 nan 0.000 0.493 267 Q N 1.223 121.075 119.800 0.087 0.000 2.189 267 Q HA 0.384 4.721 4.340 -0.006 0.000 0.221 267 Q C -0.097 175.930 176.000 0.045 0.000 0.848 267 Q CA -0.276 55.560 55.803 0.056 0.000 1.007 267 Q CB 0.819 29.583 28.738 0.043 0.000 1.116 267 Q HN 0.483 nan 8.270 nan 0.000 0.481 268 S N -0.867 114.865 115.700 0.053 0.000 2.593 268 S HA 0.421 4.888 4.470 -0.006 0.000 0.297 268 S C 0.331 174.955 174.600 0.039 0.000 1.112 268 S CA -0.505 57.718 58.200 0.038 0.000 1.043 268 S CB 1.641 64.860 63.200 0.030 0.000 1.054 268 S HN 0.038 nan 8.310 nan 0.000 0.516 269 S N 2.695 118.412 115.700 0.029 0.000 2.754 269 S HA 0.372 4.838 4.470 -0.006 0.000 0.247 269 S C -0.312 174.301 174.600 0.022 0.000 1.031 269 S CA -0.480 57.736 58.200 0.026 0.000 1.014 269 S CB -0.273 62.940 63.200 0.022 0.000 0.918 269 S HN 0.628 nan 8.310 nan 0.000 0.519 270 L N 2.419 123.654 121.223 0.020 0.000 2.357 270 L HA 0.491 4.828 4.340 -0.006 0.000 0.273 270 L C 0.378 177.258 176.870 0.017 0.000 1.080 270 L CA -1.077 53.772 54.840 0.014 0.000 0.803 270 L CB 0.580 42.643 42.059 0.008 0.000 1.174 270 L HN 0.190 nan 8.230 nan 0.000 0.443 271 D N 1.248 121.657 120.400 0.015 0.000 2.414 271 D HA 0.020 4.657 4.640 -0.006 0.000 0.251 271 D C 0.855 177.162 176.300 0.012 0.000 1.252 271 D CA -0.536 53.474 54.000 0.018 0.000 0.999 271 D CB 0.676 41.488 40.800 0.019 0.000 1.093 271 D HN 0.324 nan 8.370 nan 0.000 0.515 272 L N -0.305 120.927 121.223 0.016 0.000 2.017 272 L HA -0.138 4.199 4.340 -0.006 0.000 0.208 272 L C 2.219 179.087 176.870 -0.002 0.000 1.073 272 L CA 2.211 57.056 54.840 0.008 0.000 0.745 272 L CB -1.084 40.987 42.059 0.020 0.000 0.894 272 L HN 0.728 nan 8.230 nan 0.000 0.432 273 E N -0.879 119.326 120.200 0.007 0.000 2.058 273 E HA -0.273 4.074 4.350 -0.006 0.000 0.194 273 E C 1.575 178.164 176.600 -0.018 0.000 0.997 273 E CA 1.753 58.152 56.400 -0.002 0.000 0.801 273 E CB -0.104 29.606 29.700 0.017 0.000 0.746 273 E HN 0.567 nan 8.360 nan 0.000 0.450 274 D N -0.452 119.943 120.400 -0.010 0.000 2.224 274 D HA -0.070 4.567 4.640 -0.006 0.000 0.205 274 D C 1.812 178.103 176.300 -0.016 0.000 0.965 274 D CA 1.130 55.123 54.000 -0.013 0.000 0.852 274 D CB -0.298 40.499 40.800 -0.004 0.000 0.947 274 D HN 0.170 nan 8.370 nan 0.000 0.494 275 T N 0.829 115.374 114.554 -0.015 0.000 2.737 275 T HA -0.036 4.311 4.350 -0.006 0.000 0.265 275 T C 2.159 176.843 174.700 -0.027 0.000 1.038 275 T CA 0.582 62.670 62.100 -0.019 0.000 1.144 275 T CB -0.176 68.677 68.868 -0.024 0.000 0.866 275 T HN 0.125 nan 8.240 nan 0.000 0.434 276 L N 0.642 121.842 121.223 -0.038 0.000 2.093 276 L HA -0.035 4.302 4.340 -0.006 0.000 0.208 276 L C 2.649 179.485 176.870 -0.057 0.000 1.085 276 L CA 1.227 56.035 54.840 -0.053 0.000 0.755 276 L CB -0.450 41.563 42.059 -0.076 0.000 0.904 276 L HN 0.197 nan 8.230 nan 0.000 0.435 277 K N 0.449 120.816 120.400 -0.056 0.000 2.097 277 K HA -0.208 4.109 4.320 -0.006 0.000 0.205 277 K C 2.365 178.940 176.600 -0.041 0.000 1.050 277 K CA 1.112 57.364 56.287 -0.059 0.000 0.938 277 K CB -0.002 32.467 32.500 -0.053 0.000 0.718 277 K HN 0.100 nan 8.250 nan 0.000 0.442 278 R N 0.336 120.822 120.500 -0.023 0.000 2.081 278 R HA -0.112 4.225 4.340 -0.006 0.000 0.235 278 R C 2.016 178.324 176.300 0.014 0.000 1.131 278 R CA 1.526 57.624 56.100 -0.005 0.000 0.960 278 R CB -0.172 30.131 30.300 0.004 0.000 0.856 278 R HN 0.080 nan 8.270 nan 0.000 0.436 279 V N 1.051 120.979 119.914 0.023 0.000 2.295 279 V HA -0.276 3.841 4.120 -0.006 0.000 0.246 279 V C 2.445 178.561 176.094 0.036 0.000 1.049 279 V CA 1.560 63.910 62.300 0.084 0.000 1.024 279 V CB -0.320 31.547 31.823 0.074 0.000 0.648 279 V HN 0.345 nan 8.190 nan 0.000 0.447 280 M N -0.532 119.047 119.600 -0.035 0.000 2.229 280 M HA -0.096 4.381 4.480 -0.006 0.000 0.264 280 M C 1.857 178.080 176.300 -0.129 0.000 1.063 280 M CA 1.339 56.581 55.300 -0.098 0.000 1.114 280 M CB -1.346 31.189 32.600 -0.107 0.000 1.387 280 M HN 0.324 nan 8.290 nan 0.000 0.420 281 D N 0.423 120.770 120.400 -0.089 0.000 2.144 281 D HA -0.106 4.531 4.640 -0.006 0.000 0.200 281 D C 1.984 178.224 176.300 -0.101 0.000 0.978 281 D CA 0.979 54.929 54.000 -0.082 0.000 0.833 281 D CB -0.051 40.721 40.800 -0.048 0.000 0.961 281 D HN 0.469 nan 8.370 nan 0.000 0.470 282 E N 0.424 120.572 120.200 -0.088 0.000 2.107 282 E HA -0.063 4.283 4.350 -0.006 0.000 0.191 282 E C 2.071 178.429 176.600 -0.403 0.000 0.982 282 E CA 0.766 57.113 56.400 -0.089 0.000 0.809 282 E CB 0.033 29.811 29.700 0.130 0.000 0.756 282 E HN 0.164 nan 8.360 nan 0.000 0.459 283 A N 2.472 124.869 122.820 -0.704 0.000 1.877 283 A HA -0.258 4.059 4.320 -0.006 0.000 0.216 283 A C 2.113 179.376 177.584 -0.534 0.000 1.186 283 A CA 2.007 53.359 52.037 -1.141 0.000 0.620 283 A CB -0.502 18.008 19.000 -0.818 0.000 0.822 283 A HN 0.233 nan 8.150 nan 0.000 0.443 284 K N -1.150 119.071 120.400 -0.298 0.000 2.155 284 K HA -0.095 4.222 4.320 -0.006 0.000 0.203 284 K C 1.509 178.045 176.600 -0.107 0.000 1.052 284 K CA 1.372 57.569 56.287 -0.149 0.000 0.948 284 K CB -0.158 32.287 32.500 -0.091 0.000 0.728 284 K HN 0.254 nan 8.250 nan 0.000 0.448 285 E N 1.315 121.442 120.200 -0.123 0.000 2.051 285 E HA -0.157 4.189 4.350 -0.006 0.000 0.192 285 E C 2.020 178.574 176.600 -0.076 0.000 0.991 285 E CA 0.934 57.291 56.400 -0.073 0.000 0.799 285 E CB -0.291 29.377 29.700 -0.053 0.000 0.748 285 E HN 0.299 nan 8.360 nan 0.000 0.449 286 L N -0.106 121.045 121.223 -0.120 0.000 2.141 286 L HA -0.041 4.296 4.340 -0.006 0.000 0.209 286 L C 2.023 178.827 176.870 -0.111 0.000 1.094 286 L CA 1.469 56.251 54.840 -0.097 0.000 0.763 286 L CB -0.090 41.934 42.059 -0.058 0.000 0.908 286 L HN 0.055 nan 8.230 nan 0.000 0.437 287 M N -1.175 118.366 119.600 -0.099 0.000 2.404 287 M HA 0.179 4.656 4.480 -0.006 0.000 0.271 287 M C 0.381 176.704 176.300 0.039 0.000 1.128 287 M CA -0.068 55.219 55.300 -0.022 0.000 0.982 287 M CB 0.207 32.820 32.600 0.022 0.000 1.445 287 M HN 0.227 nan 8.290 nan 0.000 0.495 288 N N 1.461 120.160 118.700 -0.002 0.000 2.727 288 N HA -0.151 4.586 4.740 -0.006 0.000 0.249 288 N C -0.729 174.798 175.510 0.027 0.000 1.048 288 N CA 0.728 53.781 53.050 0.004 0.000 0.714 288 N CB -0.439 38.039 38.487 -0.016 0.000 0.959 288 N HN 0.515 nan 8.380 nan 0.000 0.544 289 A N -0.496 122.372 122.820 0.080 0.000 2.304 289 A HA 0.410 4.726 4.320 -0.006 0.000 0.301 289 A C 1.129 178.747 177.584 0.058 0.000 1.132 289 A CA 0.068 52.176 52.037 0.117 0.000 0.819 289 A CB 0.711 19.870 19.000 0.265 0.000 1.094 289 A HN 0.373 nan 8.150 nan 0.000 0.492 290 D N 0.348 120.772 120.400 0.041 0.000 2.097 290 D HA -0.039 4.598 4.640 -0.006 0.000 0.197 290 D C 0.762 177.088 176.300 0.044 0.000 0.984 290 D CA 1.536 55.584 54.000 0.079 0.000 0.826 290 D CB 0.198 41.051 40.800 0.088 0.000 0.973 290 D HN 0.582 nan 8.370 nan 0.000 0.460 291 R N -1.378 119.127 120.500 0.008 0.000 2.855 291 R HA 0.616 4.952 4.340 -0.006 0.000 0.266 291 R C -1.005 175.265 176.300 -0.050 0.000 1.034 291 R CA -0.767 55.305 56.100 -0.046 0.000 0.944 291 R CB 2.285 32.514 30.300 -0.119 0.000 1.219 291 R HN 0.099 nan 8.270 nan 0.000 0.474 292 S N -0.560 115.086 115.700 -0.090 0.000 2.596 292 S HA 0.695 5.162 4.470 -0.006 0.000 0.270 292 S C -1.108 173.407 174.600 -0.141 0.000 1.155 292 S CA -0.695 57.442 58.200 -0.104 0.000 0.827 292 S CB 2.439 65.566 63.200 -0.121 0.000 1.130 292 S HN 0.477 nan 8.310 nan 0.000 0.467 293 T N 1.626 116.093 114.554 -0.146 0.000 3.041 293 T HA 0.539 4.885 4.350 -0.006 0.000 0.321 293 T C -1.851 172.716 174.700 -0.221 0.000 1.184 293 T CA -0.499 61.456 62.100 -0.242 0.000 1.050 293 T CB 1.416 70.122 68.868 -0.271 0.000 1.159 293 T HN 0.800 nan 8.240 nan 0.000 0.469 294 L N 3.063 124.097 121.223 -0.315 0.000 2.319 294 L HA 0.713 5.050 4.340 -0.006 0.000 0.281 294 L C -1.720 174.916 176.870 -0.389 0.000 1.005 294 L CA -0.472 54.220 54.840 -0.246 0.000 0.828 294 L CB 0.532 42.467 42.059 -0.206 0.000 1.227 294 L HN 0.693 nan 8.230 nan 0.000 0.415 295 W N 6.034 127.181 121.300 -0.254 0.000 2.351 295 W HA 0.581 5.237 4.660 -0.007 0.000 0.311 295 W C -0.383 175.915 176.519 -0.367 0.000 1.168 295 W CA -0.291 56.865 57.345 -0.315 0.000 1.200 295 W CB 0.770 30.108 29.460 -0.203 0.000 1.221 295 W HN 0.329 nan 8.180 nan 0.000 0.519 296 L N 3.540 124.534 121.223 -0.380 0.000 2.376 296 L HA 0.608 4.945 4.340 -0.006 0.000 0.267 296 L C -0.175 176.636 176.870 -0.099 0.000 1.035 296 L CA -1.372 53.275 54.840 -0.321 0.000 0.800 296 L CB 0.935 42.683 42.059 -0.518 0.000 1.290 296 L HN 0.206 nan 8.230 nan 0.000 0.462 297 I N 0.470 121.067 120.570 0.045 0.000 2.339 297 I HA 0.137 4.304 4.170 -0.006 0.000 0.290 297 I C -0.361 175.892 176.117 0.227 0.000 0.994 297 I CA -0.270 61.100 61.300 0.116 0.000 1.191 297 I CB 1.442 39.468 38.000 0.043 0.000 1.343 297 I HN 0.435 nan 8.210 nan 0.000 0.458 298 D N 7.578 128.141 120.400 0.272 0.000 2.470 298 D HA 0.039 4.675 4.640 -0.006 0.000 0.226 298 D C 0.305 176.679 176.300 0.123 0.000 1.196 298 D CA -0.443 53.674 54.000 0.195 0.000 0.979 298 D CB 0.455 41.355 40.800 0.165 0.000 1.059 298 D HN 0.438 nan 8.370 nan 0.000 0.515 299 R N 1.988 122.554 120.500 0.110 0.000 3.247 299 R HA 0.275 4.611 4.340 -0.006 0.000 0.212 299 R C -0.458 175.899 176.300 0.094 0.000 1.604 299 R CA -0.307 55.854 56.100 0.102 0.000 1.279 299 R CB 0.489 30.842 30.300 0.089 0.000 1.277 299 R HN 0.069 nan 8.270 nan 0.000 0.669 300 D N 0.387 120.848 120.400 0.101 0.000 1.083 300 D HA -0.029 4.607 4.640 -0.006 0.000 0.827 300 D C 0.924 177.271 176.300 0.079 0.000 0.597 300 D CA -0.147 53.897 54.000 0.074 0.000 1.220 300 D CB 0.094 40.924 40.800 0.051 0.000 1.950 300 D HN 0.340 nan 8.370 nan 0.000 0.370 301 R N 0.313 120.865 120.500 0.087 0.000 2.317 301 R HA 0.168 4.505 4.340 -0.006 0.000 0.208 301 R C -0.106 176.288 176.300 0.156 0.000 0.914 301 R CA 0.160 56.314 56.100 0.090 0.000 1.060 301 R CB -0.045 30.293 30.300 0.063 0.000 1.015 301 R HN 0.387 nan 8.270 nan 0.000 0.498 302 H N 0.997 120.088 119.070 0.035 0.000 2.672 302 H HA -0.170 4.383 4.556 -0.005 0.000 0.325 302 H C -0.951 174.398 175.328 0.035 0.000 1.158 302 H CA 0.726 56.792 56.048 0.030 0.000 1.134 302 H CB -0.783 28.988 29.762 0.016 0.000 1.553 302 H HN 0.422 nan 8.280 nan 0.000 0.419 303 E N 0.517 120.721 120.200 0.007 0.000 2.393 303 E HA 0.549 4.896 4.350 -0.006 0.000 0.273 303 E C -0.491 176.152 176.600 0.073 0.000 0.918 303 E CA -0.972 55.444 56.400 0.028 0.000 0.773 303 E CB 2.195 31.951 29.700 0.094 0.000 1.275 303 E HN 0.149 nan 8.360 nan 0.000 0.451 304 L N 2.069 123.347 121.223 0.091 0.000 2.331 304 L HA 0.622 4.958 4.340 -0.006 0.000 0.275 304 L C -0.731 176.422 176.870 0.472 0.000 1.022 304 L CA -0.841 54.119 54.840 0.200 0.000 0.812 304 L CB 0.888 42.956 42.059 0.016 0.000 1.257 304 L HN 0.524 nan 8.230 nan 0.000 0.435 305 W N 1.387 122.882 121.300 0.325 0.000 3.083 305 W HA 0.757 5.415 4.660 -0.004 0.000 0.333 305 W C -1.468 175.094 176.519 0.072 0.000 1.217 305 W CA -0.839 56.654 57.345 0.245 0.000 1.170 305 W CB 1.657 31.176 29.460 0.098 0.000 1.437 305 W HN 0.501 nan 8.180 nan 0.000 0.557 306 T N 1.289 115.768 114.554 -0.124 0.000 2.802 306 T HA 0.334 4.681 4.350 -0.006 0.000 0.311 306 T C -1.831 172.738 174.700 -0.217 0.000 1.405 306 T CA -0.631 61.125 62.100 -0.574 0.000 1.016 306 T CB 2.097 70.237 68.868 -1.213 0.000 1.352 306 T HN 0.503 nan 8.240 nan 0.000 0.498 307 K N 3.448 123.719 120.400 -0.216 0.000 2.464 307 K HA 0.525 4.842 4.320 -0.006 0.000 0.252 307 K C 0.205 176.702 176.600 -0.172 0.000 1.000 307 K CA -0.724 55.511 56.287 -0.086 0.000 0.951 307 K CB 0.298 32.817 32.500 0.032 0.000 1.183 307 K HN 0.604 nan 8.250 nan 0.000 0.445 308 I N 0.612 121.075 120.570 -0.179 0.000 2.581 308 I HA 0.374 4.541 4.170 -0.006 0.000 0.288 308 I C 0.087 176.133 176.117 -0.118 0.000 1.047 308 I CA -0.371 60.822 61.300 -0.179 0.000 1.374 308 I CB 1.487 39.371 38.000 -0.193 0.000 1.423 308 I HN 0.410 nan 8.210 nan 0.000 0.549 309 T N 2.629 117.113 114.554 -0.117 0.000 2.779 309 T HA 0.438 4.785 4.350 -0.006 0.000 0.280 309 T C -0.311 174.334 174.700 -0.091 0.000 0.987 309 T CA -0.849 61.202 62.100 -0.082 0.000 0.966 309 T CB 1.521 70.349 68.868 -0.066 0.000 0.933 309 T HN 0.732 nan 8.240 nan 0.000 0.442 310 Q N 1.870 121.631 119.800 -0.064 0.000 2.227 310 Q HA 0.255 4.591 4.340 -0.006 0.000 0.245 310 Q C -0.790 175.198 176.000 -0.020 0.000 0.926 310 Q CA -0.863 54.906 55.803 -0.057 0.000 0.895 310 Q CB 1.123 29.845 28.738 -0.026 0.000 1.230 310 Q HN 0.645 nan 8.270 nan 0.000 0.450 311 D N 1.786 122.189 120.400 0.005 0.000 2.385 311 D HA 0.037 4.674 4.640 -0.006 0.000 0.260 311 D C 0.593 176.919 176.300 0.043 0.000 1.326 311 D CA 0.771 54.795 54.000 0.039 0.000 1.023 311 D CB -0.100 40.752 40.800 0.087 0.000 1.083 311 D HN 0.643 nan 8.370 nan 0.000 0.517 312 N N 1.158 119.874 118.700 0.026 0.000 2.489 312 N HA -0.060 4.677 4.740 -0.006 0.000 0.302 312 N C 0.364 175.882 175.510 0.013 0.000 1.028 312 N CA 0.752 53.816 53.050 0.024 0.000 1.764 312 N CB -0.253 38.251 38.487 0.027 0.000 2.226 312 N HN 0.261 nan 8.380 nan 0.000 1.198 313 G N 0.185 108.988 108.800 0.006 0.000 2.610 313 G HA2 0.163 4.119 3.960 -0.006 0.000 0.136 313 G HA3 0.163 4.119 3.960 -0.006 0.000 0.136 313 G C -0.875 174.024 174.900 -0.002 0.000 1.070 313 G CA 0.141 45.242 45.100 0.000 0.000 0.812 313 G HN 0.498 nan 8.290 nan 0.000 0.495 314 S N -0.612 115.084 115.700 -0.007 0.000 2.595 314 S HA 0.911 5.378 4.470 -0.006 0.000 0.281 314 S C 0.070 174.661 174.600 -0.016 0.000 1.117 314 S CA 0.043 58.238 58.200 -0.007 0.000 0.873 314 S CB 2.113 65.312 63.200 -0.002 0.000 1.108 314 S HN 1.241 nan 8.310 nan 0.000 0.477 315 T N 0.110 114.656 114.554 -0.012 0.000 2.856 315 T HA 0.774 5.120 4.350 -0.006 0.000 0.283 315 T C -0.944 173.750 174.700 -0.010 0.000 1.008 315 T CA -0.852 61.239 62.100 -0.015 0.000 0.997 315 T CB 1.516 70.379 68.868 -0.008 0.000 0.992 315 T HN 0.504 nan 8.240 nan 0.000 0.454 316 K N 1.376 121.768 120.400 -0.014 0.000 2.565 316 K HA 0.282 4.599 4.320 -0.006 0.000 0.251 316 K C -1.252 175.349 176.600 0.002 0.000 0.956 316 K CA -0.424 55.861 56.287 -0.004 0.000 0.809 316 K CB 2.371 34.867 32.500 -0.007 0.000 1.267 316 K HN 0.821 nan 8.250 nan 0.000 0.438 317 E N 4.637 124.854 120.200 0.028 0.000 2.259 317 E HA 0.265 4.611 4.350 -0.006 0.000 0.281 317 E C -0.974 175.671 176.600 0.075 0.000 1.027 317 E CA -0.482 55.958 56.400 0.066 0.000 0.838 317 E CB 0.777 30.525 29.700 0.080 0.000 1.066 317 E HN 0.426 nan 8.360 nan 0.000 0.401 318 L N 4.107 125.382 121.223 0.086 0.000 2.329 318 L HA 0.557 4.894 4.340 -0.006 0.000 0.279 318 L C -0.160 176.907 176.870 0.328 0.000 1.014 318 L CA -0.811 54.131 54.840 0.170 0.000 0.814 318 L CB 1.761 43.913 42.059 0.154 0.000 1.257 318 L HN 0.399 nan 8.230 nan 0.000 0.424 319 R N 1.639 122.321 120.500 0.303 0.000 2.561 319 R HA 0.739 5.075 4.340 -0.006 0.000 0.297 319 R C -1.600 174.827 176.300 0.212 0.000 0.969 319 R CA -0.406 55.870 56.100 0.294 0.000 0.879 319 R CB 2.121 32.527 30.300 0.177 0.000 1.178 319 R HN 0.356 nan 8.270 nan 0.000 0.445 320 V N 6.179 126.183 119.914 0.150 0.000 2.638 320 V HA 0.470 4.587 4.120 -0.006 0.000 0.306 320 V C -2.316 173.754 176.094 -0.040 0.000 1.052 320 V CA -2.187 60.100 62.300 -0.021 0.000 0.885 320 V CB 2.243 33.921 31.823 -0.241 0.000 0.999 320 V HN 0.744 nan 8.190 nan 0.000 0.424 321 P HA 0.230 nan 4.420 nan 0.000 0.268 321 P C -0.092 177.151 177.300 -0.096 0.000 1.204 321 P CA -0.004 63.076 63.100 -0.032 0.000 0.768 321 P CB 0.412 32.109 31.700 -0.005 0.000 0.842 322 I N 2.168 122.651 120.570 -0.146 0.000 2.752 322 I HA 0.070 4.237 4.170 -0.006 0.000 0.289 322 I C 1.728 177.785 176.117 -0.099 0.000 1.197 322 I CA 1.539 62.702 61.300 -0.228 0.000 1.432 322 I CB -0.415 37.246 38.000 -0.565 0.000 1.359 322 I HN 0.752 nan 8.210 nan 0.000 0.571 323 G N 4.897 113.636 108.800 -0.101 0.000 2.313 323 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.215 323 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.215 323 G C 0.296 175.138 174.900 -0.096 0.000 1.023 323 G CA -0.526 44.538 45.100 -0.060 0.000 0.626 323 G HN 0.468 nan 8.290 nan 0.000 0.503 324 K N 1.512 121.841 120.400 -0.118 0.000 2.130 324 K HA 0.589 4.906 4.320 -0.006 0.000 0.268 324 K C 0.780 177.255 176.600 -0.208 0.000 0.983 324 K CA 0.438 56.639 56.287 -0.144 0.000 0.893 324 K CB 1.287 33.723 32.500 -0.106 0.000 1.066 324 K HN 1.650 nan 8.250 nan 0.000 0.450 325 G N 1.565 110.207 108.800 -0.263 0.000 2.829 325 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.628 325 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.628 325 G C 0.356 175.028 174.900 -0.379 0.000 1.412 325 G CA -0.454 44.442 45.100 -0.341 0.000 0.864 325 G HN 0.419 nan 8.290 nan 0.000 0.544 326 F N 0.956 120.811 119.950 -0.157 0.000 2.186 326 F HA 0.153 4.676 4.527 -0.005 0.000 0.299 326 F C 3.047 178.716 175.800 -0.219 0.000 1.090 326 F CA 2.384 60.285 58.000 -0.166 0.000 1.307 326 F CB -0.728 38.181 39.000 -0.151 0.000 1.019 326 F HN 0.717 nan 8.300 nan 0.000 0.489 327 A N 0.353 123.069 122.820 -0.172 0.000 1.873 327 A HA -0.023 4.294 4.320 -0.006 0.000 0.215 327 A C 2.588 179.961 177.584 -0.351 0.000 1.186 327 A CA 1.734 53.531 52.037 -0.401 0.000 0.616 327 A CB -1.572 16.840 19.000 -0.981 0.000 0.823 327 A HN 0.383 nan 8.150 nan 0.000 0.442 328 G N -0.099 108.495 108.800 -0.343 0.000 2.418 328 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.217 328 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.217 328 G C 1.526 176.323 174.900 -0.172 0.000 1.158 328 G CA 1.119 46.064 45.100 -0.258 0.000 0.771 328 G HN 0.463 nan 8.290 nan 0.000 0.545 329 I N 0.296 120.779 120.570 -0.145 0.000 2.226 329 I HA -0.147 4.020 4.170 -0.006 0.000 0.245 329 I C 2.703 178.786 176.117 -0.056 0.000 1.100 329 I CA 0.530 61.779 61.300 -0.085 0.000 1.374 329 I CB -0.074 37.883 38.000 -0.071 0.000 1.057 329 I HN 0.028 nan 8.210 nan 0.000 0.413 330 V N 0.710 120.585 119.914 -0.065 0.000 2.667 330 V HA -0.210 3.906 4.120 -0.006 0.000 0.252 330 V C 2.552 178.600 176.094 -0.077 0.000 1.065 330 V CA 1.711 63.978 62.300 -0.055 0.000 1.083 330 V CB -0.763 31.021 31.823 -0.065 0.000 0.692 330 V HN 0.472 nan 8.190 nan 0.000 0.468 331 A N -0.006 122.744 122.820 -0.117 0.000 1.929 331 A HA 0.031 4.348 4.320 -0.006 0.000 0.216 331 A C 2.346 179.888 177.584 -0.070 0.000 1.176 331 A CA 1.670 53.635 52.037 -0.121 0.000 0.628 331 A CB -0.538 18.361 19.000 -0.168 0.000 0.816 331 A HN 0.530 nan 8.150 nan 0.000 0.444 332 A N -0.162 122.622 122.820 -0.059 0.000 2.067 332 A HA 0.068 4.385 4.320 -0.006 0.000 0.217 332 A C 2.349 179.947 177.584 0.023 0.000 1.156 332 A CA 1.955 53.987 52.037 -0.008 0.000 0.683 332 A CB -0.462 18.538 19.000 -0.001 0.000 0.808 332 A HN 0.883 nan 8.150 nan 0.000 0.455 333 S N -2.707 113.004 115.700 0.018 0.000 2.499 333 S HA 0.394 4.861 4.470 -0.006 0.000 0.225 333 S C 1.504 176.147 174.600 0.071 0.000 1.050 333 S CA 1.219 59.442 58.200 0.039 0.000 0.928 333 S CB -0.138 63.080 63.200 0.029 0.000 0.803 333 S HN 1.835 nan 8.310 nan 0.000 0.506 334 G N 0.892 109.740 108.800 0.080 0.000 2.148 334 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.254 334 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.254 334 G C -0.225 174.780 174.900 0.174 0.000 0.981 334 G CA 0.426 45.632 45.100 0.178 0.000 0.670 334 G HN 0.805 nan 8.290 nan 0.000 0.528 335 Q N 0.296 120.148 119.800 0.086 0.000 2.342 335 Q HA 0.548 4.884 4.340 -0.006 0.000 0.267 335 Q C 0.572 176.594 176.000 0.038 0.000 1.038 335 Q CA -1.007 54.839 55.803 0.071 0.000 0.832 335 Q CB 1.021 29.793 28.738 0.056 0.000 1.323 335 Q HN 0.476 nan 8.270 nan 0.000 0.448 336 K N 2.994 123.413 120.400 0.032 0.000 2.258 336 K HA 0.313 4.629 4.320 -0.006 0.000 0.264 336 K C -1.051 175.550 176.600 0.001 0.000 1.007 336 K CA -0.200 56.089 56.287 0.003 0.000 0.941 336 K CB 0.617 33.116 32.500 -0.002 0.000 0.966 336 K HN 0.479 nan 8.250 nan 0.000 0.480 337 L N 1.981 123.191 121.223 -0.023 0.000 2.410 337 L HA 0.282 4.618 4.340 -0.006 0.000 0.270 337 L C -0.817 176.002 176.870 -0.084 0.000 0.983 337 L CA -1.019 53.802 54.840 -0.032 0.000 0.822 337 L CB 2.007 44.061 42.059 -0.009 0.000 1.285 337 L HN 0.755 nan 8.230 nan 0.000 0.409 338 N N 4.340 123.000 118.700 -0.066 0.000 2.564 338 N HA 0.330 5.066 4.740 -0.006 0.000 0.248 338 N C -1.115 174.349 175.510 -0.076 0.000 0.986 338 N CA -0.477 52.537 53.050 -0.061 0.000 0.921 338 N CB 0.904 39.388 38.487 -0.004 0.000 1.136 338 N HN 0.351 nan 8.380 nan 0.000 0.509 339 I N 5.375 125.840 120.570 -0.174 0.000 2.312 339 I HA 0.349 4.516 4.170 -0.006 0.000 0.291 339 I C -1.916 174.152 176.117 -0.082 0.000 1.031 339 I CA -2.254 58.906 61.300 -0.233 0.000 1.293 339 I CB 0.677 38.298 38.000 -0.631 0.000 1.403 339 I HN 0.296 nan 8.210 nan 0.000 0.484 340 P HA 0.157 nan 4.420 nan 0.000 0.276 340 P C -0.335 176.990 177.300 0.042 0.000 1.252 340 P CA -0.543 62.581 63.100 0.039 0.000 0.802 340 P CB 0.819 32.551 31.700 0.054 0.000 1.035 341 F N 1.417 121.327 119.950 -0.066 0.000 2.629 341 F HA 0.017 4.540 4.527 -0.006 0.000 0.377 341 F C 0.728 176.507 175.800 -0.035 0.000 1.101 341 F CA 0.661 58.619 58.000 -0.069 0.000 1.301 341 F CB 0.023 38.967 39.000 -0.093 0.000 1.062 341 F HN 0.186 nan 8.300 nan 0.000 0.583 342 D N 5.682 125.680 120.400 -0.670 0.000 2.232 342 D HA 0.064 4.701 4.640 -0.006 0.000 0.242 342 D C 0.813 176.891 176.300 -0.369 0.000 1.093 342 D CA -0.309 53.025 54.000 -1.111 0.000 0.845 342 D CB 1.312 41.330 40.800 -1.303 0.000 1.124 342 D HN 0.763 nan 8.370 nan 0.000 0.467 343 L N 4.937 126.028 121.223 -0.220 0.000 2.191 343 L HA -0.181 4.155 4.340 -0.006 0.000 0.212 343 L C 1.257 178.254 176.870 0.211 0.000 1.103 343 L CA 1.210 56.049 54.840 -0.003 0.000 0.769 343 L CB -0.274 41.774 42.059 -0.018 0.000 0.908 343 L HN 0.463 nan 8.230 nan 0.000 0.438 344 Y N 0.249 120.493 120.300 -0.094 0.000 2.403 344 Y HA -0.199 4.347 4.550 -0.006 0.000 0.291 344 Y C 2.123 178.008 175.900 -0.025 0.000 1.143 344 Y CA 0.834 58.908 58.100 -0.043 0.000 1.257 344 Y CB -0.629 37.757 38.460 -0.124 0.000 0.984 344 Y HN 0.363 nan 8.280 nan 0.000 0.550 345 D N -1.923 118.531 120.400 0.090 0.000 2.347 345 D HA -0.096 4.540 4.640 -0.006 0.000 0.215 345 D C 0.801 177.150 176.300 0.081 0.000 0.976 345 D CA 0.519 54.544 54.000 0.042 0.000 0.884 345 D CB -0.341 40.448 40.800 -0.019 0.000 0.915 345 D HN 0.275 nan 8.370 nan 0.000 0.526 346 H N 1.048 120.158 119.070 0.067 0.000 2.764 346 H HA 0.028 4.581 4.556 -0.005 0.000 0.341 346 H C -1.469 173.913 175.328 0.090 0.000 1.072 346 H CA -1.223 54.892 56.048 0.113 0.000 1.444 346 H CB 1.799 31.703 29.762 0.236 0.000 1.458 346 H HN -0.189 nan 8.280 nan 0.000 0.572 347 P HA -0.136 nan 4.420 nan 0.000 0.216 347 P C 0.319 177.651 177.300 0.053 0.000 1.150 347 P CA 1.311 64.377 63.100 -0.055 0.000 0.843 347 P CB 0.334 31.940 31.700 -0.157 0.000 0.787 348 D N -1.654 118.892 120.400 0.243 0.000 2.395 348 D HA 0.037 4.674 4.640 -0.006 0.000 0.226 348 D C 0.931 177.023 176.300 -0.347 0.000 1.146 348 D CA 0.361 54.295 54.000 -0.109 0.000 0.830 348 D CB -0.192 40.445 40.800 -0.272 0.000 0.958 348 D HN 0.241 nan 8.370 nan 0.000 0.501 349 S N -0.859 114.826 115.700 -0.025 0.000 2.605 349 S HA 0.238 4.705 4.470 -0.006 0.000 0.217 349 S C 1.869 176.425 174.600 -0.073 0.000 0.958 349 S CA -0.029 58.199 58.200 0.047 0.000 0.919 349 S CB 0.524 63.845 63.200 0.201 0.000 0.780 349 S HN 0.150 nan 8.310 nan 0.000 0.507 350 A N 2.266 125.020 122.820 -0.110 0.000 1.902 350 A HA -0.041 4.276 4.320 -0.006 0.000 0.217 350 A C 2.323 179.863 177.584 -0.073 0.000 1.181 350 A CA 2.095 54.077 52.037 -0.091 0.000 0.623 350 A CB -1.549 17.404 19.000 -0.079 0.000 0.818 350 A HN 0.546 nan 8.150 nan 0.000 0.443 351 T N 0.183 114.684 114.554 -0.087 0.000 2.777 351 T HA 0.036 4.382 4.350 -0.006 0.000 0.266 351 T C 2.252 176.965 174.700 0.021 0.000 1.040 351 T CA 1.450 63.521 62.100 -0.049 0.000 1.141 351 T CB -0.446 68.367 68.868 -0.093 0.000 0.868 351 T HN 0.590 nan 8.240 nan 0.000 0.444 352 A N 1.793 124.650 122.820 0.062 0.000 1.908 352 A HA -0.154 4.163 4.320 -0.006 0.000 0.218 352 A C 2.248 179.932 177.584 0.167 0.000 1.181 352 A CA 1.726 53.867 52.037 0.173 0.000 0.627 352 A CB -0.473 18.698 19.000 0.284 0.000 0.818 352 A HN 0.456 nan 8.150 nan 0.000 0.445 353 K N -1.092 119.316 120.400 0.013 0.000 2.057 353 K HA -0.199 4.118 4.320 -0.006 0.000 0.207 353 K C 2.394 179.053 176.600 0.098 0.000 1.049 353 K CA 1.670 57.966 56.287 0.016 0.000 0.931 353 K CB -0.104 32.294 32.500 -0.168 0.000 0.714 353 K HN 0.508 nan 8.250 nan 0.000 0.440 354 Q N 1.148 120.965 119.800 0.028 0.000 2.020 354 Q HA -0.014 4.322 4.340 -0.006 0.000 0.198 354 Q C 1.817 177.827 176.000 0.016 0.000 0.974 354 Q CA 1.397 57.193 55.803 -0.012 0.000 0.829 354 Q CB -0.109 28.621 28.738 -0.012 0.000 0.894 354 Q HN 0.265 nan 8.270 nan 0.000 0.433 355 I N 0.883 121.496 120.570 0.072 0.000 2.208 355 I HA -0.301 3.866 4.170 -0.006 0.000 0.245 355 I C 1.517 177.721 176.117 0.145 0.000 1.097 355 I CA 1.371 62.737 61.300 0.111 0.000 1.363 355 I CB -0.357 37.734 38.000 0.153 0.000 1.051 355 I HN 0.263 nan 8.210 nan 0.000 0.413 356 D N 0.591 121.114 120.400 0.206 0.000 2.104 356 D HA -0.219 4.418 4.640 -0.006 0.000 0.194 356 D C 2.249 178.636 176.300 0.145 0.000 0.994 356 D CA 1.348 55.515 54.000 0.279 0.000 0.830 356 D CB -0.323 40.755 40.800 0.463 0.000 0.959 356 D HN 0.423 nan 8.370 nan 0.000 0.452 357 Q N -0.005 119.757 119.800 -0.063 0.000 2.124 357 Q HA -0.145 4.192 4.340 -0.006 0.000 0.202 357 Q C 2.181 178.123 176.000 -0.096 0.000 0.977 357 Q CA 0.990 56.628 55.803 -0.274 0.000 0.850 357 Q CB -0.089 28.321 28.738 -0.546 0.000 0.901 357 Q HN 0.407 nan 8.270 nan 0.000 0.429 358 Q N -0.128 119.653 119.800 -0.032 0.000 2.297 358 Q HA -0.056 4.281 4.340 -0.006 0.000 0.204 358 Q C 1.029 177.056 176.000 0.046 0.000 0.962 358 Q CA 0.688 56.493 55.803 0.004 0.000 0.879 358 Q CB 0.306 29.053 28.738 0.015 0.000 0.947 358 Q HN 0.300 nan 8.270 nan 0.000 0.462 359 N N -1.020 117.736 118.700 0.093 0.000 2.254 359 N HA 0.083 4.820 4.740 -0.006 0.000 0.190 359 N C 0.300 175.918 175.510 0.179 0.000 1.107 359 N CA 0.819 53.941 53.050 0.121 0.000 0.869 359 N CB 1.236 39.806 38.487 0.139 0.000 0.983 359 N HN 0.248 nan 8.380 nan 0.000 0.487 360 G N 0.965 109.882 108.800 0.196 0.000 2.295 360 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.287 360 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.287 360 G C -0.396 174.820 174.900 0.527 0.000 1.055 360 G CA 0.706 45.977 45.100 0.285 0.000 0.922 360 G HN 0.420 nan 8.290 nan 0.000 0.503 361 Y N -0.870 119.623 120.300 0.321 0.000 2.773 361 Y HA 0.847 5.393 4.550 -0.006 0.000 0.323 361 Y C -0.001 175.950 175.900 0.085 0.000 1.183 361 Y CA -2.177 56.055 58.100 0.220 0.000 1.144 361 Y CB 1.701 40.239 38.460 0.130 0.000 1.340 361 Y HN 0.329 nan 8.280 nan 0.000 0.531 362 R N 0.853 120.874 120.500 -0.798 0.000 2.518 362 R HA 0.411 4.748 4.340 -0.006 0.000 0.287 362 R C -2.089 173.849 176.300 -0.602 0.000 1.135 362 R CA -0.297 55.478 56.100 -0.540 0.000 0.967 362 R CB 1.104 30.938 30.300 -0.777 0.000 1.212 362 R HN 0.631 nan 8.270 nan 0.000 0.422 363 T N 4.115 118.560 114.554 -0.182 0.000 2.733 363 T HA 0.281 4.628 4.350 -0.006 0.000 0.294 363 T C 0.272 174.882 174.700 -0.151 0.000 0.956 363 T CA -0.419 61.620 62.100 -0.101 0.000 0.987 363 T CB 0.796 69.757 68.868 0.155 0.000 0.920 363 T HN 0.735 nan 8.240 nan 0.000 0.470 364 C N 2.124 121.311 119.300 -0.188 0.000 2.628 364 C HA 0.334 4.790 4.460 -0.006 0.000 0.393 364 C C 1.264 176.227 174.990 -0.045 0.000 1.328 364 C CA -0.360 58.583 59.018 -0.125 0.000 2.079 364 C CB -0.282 27.512 27.740 0.091 0.000 2.663 364 C HN 0.922 nan 8.230 nan 0.000 0.557 365 S N -0.036 115.637 115.700 -0.044 0.000 2.588 365 S HA 0.843 5.309 4.470 -0.006 0.000 0.275 365 S C -1.453 173.201 174.600 0.090 0.000 1.130 365 S CA -0.493 57.707 58.200 0.000 0.000 0.855 365 S CB 2.156 65.333 63.200 -0.039 0.000 1.116 365 S HN 0.165 nan 8.310 nan 0.000 0.472 366 L N 1.189 122.488 121.223 0.126 0.000 2.565 366 L HA 0.696 5.033 4.340 -0.006 0.000 0.261 366 L C -2.246 174.573 176.870 -0.084 0.000 0.932 366 L CA -0.543 54.311 54.840 0.023 0.000 0.878 366 L CB 2.045 43.987 42.059 -0.195 0.000 1.333 366 L HN 0.888 nan 8.230 nan 0.000 0.409 367 L N 5.462 126.506 121.223 -0.298 0.000 2.316 367 L HA 0.661 4.998 4.340 -0.006 0.000 0.280 367 L C -1.291 175.422 176.870 -0.261 0.000 1.006 367 L CA -0.125 54.489 54.840 -0.377 0.000 0.836 367 L CB 1.224 42.826 42.059 -0.761 0.000 1.221 367 L HN 0.773 nan 8.230 nan 0.000 0.418 368 C N 7.075 126.275 119.300 -0.167 0.000 2.319 368 C HA 0.803 5.260 4.460 -0.006 0.000 0.323 368 C C -0.373 174.564 174.990 -0.088 0.000 1.277 368 C CA -0.629 58.325 59.018 -0.105 0.000 1.517 368 C CB 0.145 27.840 27.740 -0.075 0.000 2.206 368 C HN 0.923 nan 8.230 nan 0.000 0.486 369 M N 8.147 127.697 119.600 -0.083 0.000 2.457 369 M HA 0.471 4.947 4.480 -0.006 0.000 0.300 369 M C -2.441 173.792 176.300 -0.111 0.000 1.141 369 M CA -1.522 53.732 55.300 -0.076 0.000 0.901 369 M CB 2.747 35.309 32.600 -0.063 0.000 1.687 369 M HN 0.439 nan 8.290 nan 0.000 0.449 370 P HA 0.279 nan 4.420 nan 0.000 0.278 370 P C -1.146 175.899 177.300 -0.425 0.000 1.238 370 P CA -0.388 62.502 63.100 -0.349 0.000 0.794 370 P CB 0.953 32.400 31.700 -0.422 0.000 0.955 371 V N 3.729 123.325 119.914 -0.531 0.000 2.487 371 V HA 0.415 4.532 4.120 -0.006 0.000 0.298 371 V C -0.179 175.605 176.094 -0.518 0.000 1.028 371 V CA -0.263 61.816 62.300 -0.368 0.000 0.860 371 V CB 0.741 32.454 31.823 -0.183 0.000 0.991 371 V HN 0.369 nan 8.190 nan 0.000 0.427 372 F N 3.123 123.067 119.950 -0.010 0.000 2.575 372 F HA 0.574 5.096 4.527 -0.009 0.000 0.330 372 F C 0.747 176.542 175.800 -0.008 0.000 1.056 372 F CA -0.814 57.181 58.000 -0.008 0.000 0.964 372 F CB 1.447 40.443 39.000 -0.008 0.000 1.258 372 F HN 0.624 nan 8.300 nan 0.000 0.484 373 N N 0.050 118.878 118.700 0.214 0.000 2.607 373 N HA 0.308 5.045 4.740 -0.006 0.000 0.284 373 N C 1.274 176.838 175.510 0.089 0.000 1.365 373 N CA 0.265 53.382 53.050 0.111 0.000 0.862 373 N CB -0.903 37.635 38.487 0.084 0.000 1.107 373 N HN 0.574 nan 8.380 nan 0.000 0.463 374 G N -0.807 108.028 108.800 0.059 0.000 2.424 374 G HA2 -0.153 3.804 3.960 -0.006 0.000 0.214 374 G HA3 -0.153 3.804 3.960 -0.006 0.000 0.214 374 G C 0.071 174.983 174.900 0.020 0.000 1.202 374 G CA 1.111 46.233 45.100 0.036 0.000 0.793 374 G HN 0.791 nan 8.290 nan 0.000 0.534 375 D N -0.501 119.911 120.400 0.021 0.000 2.889 375 D HA 0.189 4.825 4.640 -0.006 0.000 0.243 375 D C 0.584 176.867 176.300 -0.029 0.000 1.270 375 D CA -0.495 53.501 54.000 -0.006 0.000 0.838 375 D CB 0.040 40.841 40.800 0.002 0.000 1.040 375 D HN 0.157 nan 8.370 nan 0.000 0.480 376 Q N -0.368 119.401 119.800 -0.052 0.000 2.475 376 Q HA -0.208 4.129 4.340 -0.006 0.000 0.280 376 Q C -0.815 175.151 176.000 -0.056 0.000 1.234 376 Q CA 0.925 56.593 55.803 -0.224 0.000 0.873 376 Q CB -1.435 27.081 28.738 -0.370 0.000 1.256 376 Q HN 0.679 nan 8.270 nan 0.000 0.475 377 E N 0.329 120.635 120.200 0.177 0.000 2.179 377 E HA 0.381 4.728 4.350 -0.006 0.000 0.275 377 E C -0.177 176.655 176.600 0.387 0.000 0.945 377 E CA -0.807 55.743 56.400 0.250 0.000 0.792 377 E CB 1.315 31.092 29.700 0.129 0.000 1.125 377 E HN 0.130 nan 8.360 nan 0.000 0.397 378 L N 4.728 126.142 121.223 0.319 0.000 2.418 378 L HA 0.083 4.420 4.340 -0.006 0.000 0.274 378 L C 0.598 177.459 176.870 -0.016 0.000 1.135 378 L CA 0.626 55.478 54.840 0.019 0.000 0.870 378 L CB 0.148 42.171 42.059 -0.060 0.000 1.154 378 L HN 0.612 nan 8.230 nan 0.000 0.462 379 I N 1.745 122.272 120.570 -0.072 0.000 4.154 379 I HA 0.670 4.837 4.170 -0.006 0.000 0.334 379 I C 0.546 176.614 176.117 -0.081 0.000 1.371 379 I CA 0.073 61.348 61.300 -0.041 0.000 1.110 379 I CB 0.052 38.048 38.000 -0.007 0.000 1.085 379 I HN 0.614 nan 8.210 nan 0.000 0.398 380 G N 0.352 109.068 108.800 -0.140 0.000 2.322 380 G HA2 0.503 4.460 3.960 -0.006 0.000 0.295 380 G HA3 0.503 4.460 3.960 -0.006 0.000 0.295 380 G C -1.919 172.894 174.900 -0.146 0.000 1.369 380 G CA -0.466 44.561 45.100 -0.121 0.000 0.821 380 G HN -0.094 nan 8.290 nan 0.000 0.536 381 V N 0.854 120.732 119.914 -0.060 0.000 2.668 381 V HA 0.670 4.786 4.120 -0.006 0.000 0.304 381 V C 0.324 176.454 176.094 0.060 0.000 1.071 381 V CA -0.206 62.067 62.300 -0.045 0.000 0.894 381 V CB 1.675 33.453 31.823 -0.076 0.000 1.008 381 V HN 1.330 nan 8.190 nan 0.000 0.425 382 T N 2.240 116.793 114.554 -0.003 0.000 2.922 382 T HA 0.755 5.101 4.350 -0.006 0.000 0.285 382 T C -0.595 174.115 174.700 0.016 0.000 1.005 382 T CA -0.677 61.426 62.100 0.005 0.000 1.061 382 T CB 1.734 70.576 68.868 -0.045 0.000 1.007 382 T HN 0.635 nan 8.240 nan 0.000 0.502 383 Q N 1.318 121.128 119.800 0.017 0.000 2.305 383 Q HA 0.466 4.802 4.340 -0.006 0.000 0.271 383 Q C -1.114 174.825 176.000 -0.102 0.000 1.046 383 Q CA -0.706 55.084 55.803 -0.022 0.000 0.798 383 Q CB 2.657 31.464 28.738 0.115 0.000 1.286 383 Q HN 0.627 nan 8.270 nan 0.000 0.435 384 L N 2.305 123.389 121.223 -0.231 0.000 2.289 384 L HA 0.583 4.919 4.340 -0.006 0.000 0.285 384 L C -0.510 176.323 176.870 -0.061 0.000 1.049 384 L CA -0.956 53.742 54.840 -0.236 0.000 0.804 384 L CB 1.253 42.969 42.059 -0.572 0.000 1.195 384 L HN 0.289 nan 8.230 nan 0.000 0.428 385 V N 3.103 123.076 119.914 0.099 0.000 2.444 385 V HA 0.348 4.465 4.120 -0.006 0.000 0.294 385 V C -0.436 175.702 176.094 0.074 0.000 1.022 385 V CA -0.831 61.540 62.300 0.118 0.000 0.850 385 V CB 1.342 33.214 31.823 0.080 0.000 0.992 385 V HN 0.896 nan 8.190 nan 0.000 0.426 386 N N 2.276 120.970 118.700 -0.009 0.000 2.531 386 N HA -0.146 4.591 4.740 -0.006 0.000 0.279 386 N C -0.256 175.080 175.510 -0.291 0.000 1.267 386 N CA 0.421 53.273 53.050 -0.331 0.000 0.663 386 N CB -0.346 37.557 38.487 -0.973 0.000 0.886 386 N HN 0.893 nan 8.380 nan 0.000 0.544 387 K N 1.792 121.805 120.400 -0.646 0.000 2.491 387 K HA -0.003 4.313 4.320 -0.006 0.000 0.279 387 K C 0.102 176.531 176.600 -0.285 0.000 1.026 387 K CA 0.690 56.546 56.287 -0.718 0.000 1.070 387 K CB 0.464 32.308 32.500 -1.094 0.000 0.887 387 K HN 0.203 nan 8.250 nan 0.000 0.481 388 K N 4.100 124.420 120.400 -0.132 0.000 2.201 388 K HA 0.113 4.430 4.320 -0.006 0.000 0.278 388 K C -0.286 176.283 176.600 -0.051 0.000 1.027 388 K CA -0.642 55.648 56.287 0.004 0.000 0.909 388 K CB 1.173 33.722 32.500 0.082 0.000 1.062 388 K HN 0.477 nan 8.250 nan 0.000 0.465 389 K N 1.934 122.286 120.400 -0.079 0.000 2.368 389 K HA 0.040 4.357 4.320 -0.006 0.000 0.282 389 K C -0.544 176.136 176.600 0.132 0.000 1.035 389 K CA -0.015 56.234 56.287 -0.063 0.000 0.973 389 K CB 0.604 32.967 32.500 -0.228 0.000 0.957 389 K HN 0.465 nan 8.250 nan 0.000 0.474 390 T N 2.478 117.095 114.554 0.106 0.000 2.888 390 T HA 0.378 4.724 4.350 -0.006 0.000 0.301 390 T C 0.290 175.097 174.700 0.178 0.000 1.001 390 T CA 0.526 62.694 62.100 0.114 0.000 1.147 390 T CB 0.850 69.740 68.868 0.037 0.000 0.931 390 T HN 0.903 nan 8.240 nan 0.000 0.541 391 G N 2.825 111.668 108.800 0.072 0.000 2.325 391 G HA2 0.129 4.086 3.960 -0.006 0.000 0.285 391 G HA3 0.129 4.086 3.960 -0.006 0.000 0.285 391 G C -1.883 172.764 174.900 -0.421 0.000 1.303 391 G CA -0.995 43.970 45.100 -0.225 0.000 0.970 391 G HN 0.606 nan 8.290 nan 0.000 0.490 392 E N -0.237 119.498 120.200 -0.776 0.000 2.155 392 E HA 0.631 4.978 4.350 -0.006 0.000 0.264 392 E C -1.313 174.785 176.600 -0.836 0.000 0.886 392 E CA -0.334 55.735 56.400 -0.552 0.000 0.752 392 E CB 1.624 31.144 29.700 -0.300 0.000 1.133 392 E HN 0.307 nan 8.360 nan 0.000 0.414 393 F N 1.716 121.633 119.950 -0.055 0.000 2.603 393 F HA 0.437 4.960 4.527 -0.006 0.000 0.317 393 F C -1.860 173.901 175.800 -0.064 0.000 1.066 393 F CA -2.249 55.708 58.000 -0.071 0.000 0.941 393 F CB 0.573 39.508 39.000 -0.108 0.000 1.291 393 F HN 0.295 nan 8.300 nan 0.000 0.472 394 P HA 0.220 nan 4.420 nan 0.000 0.272 394 P C -2.622 174.703 177.300 0.042 0.000 1.230 394 P CA -0.880 62.253 63.100 0.055 0.000 0.788 394 P CB -0.293 31.425 31.700 0.031 0.000 0.949 395 P HA 0.019 nan 4.420 nan 0.000 0.269 395 P C -0.517 176.806 177.300 0.039 0.000 1.209 395 P CA -0.165 62.963 63.100 0.047 0.000 0.776 395 P CB 0.246 31.979 31.700 0.054 0.000 0.876 396 Y N 2.702 122.964 120.300 -0.064 0.000 2.620 396 Y HA 0.073 4.620 4.550 -0.005 0.000 0.330 396 Y C 0.277 176.191 175.900 0.024 0.000 1.186 396 Y CA 0.076 58.140 58.100 -0.060 0.000 1.467 396 Y CB 0.015 38.447 38.460 -0.047 0.000 1.262 396 Y HN 0.313 nan 8.280 nan 0.000 0.550 397 N N 7.907 126.165 118.700 -0.738 0.000 2.446 397 N HA 0.377 5.114 4.740 -0.006 0.000 0.265 397 N C -2.366 172.609 175.510 -0.891 0.000 0.975 397 N CA -2.644 50.061 53.050 -0.575 0.000 0.928 397 N CB 1.817 40.140 38.487 -0.273 0.000 1.160 397 N HN 0.286 nan 8.380 nan 0.000 0.495 398 P HA -0.100 nan 4.420 nan 0.000 0.221 398 P C 0.451 177.738 177.300 -0.023 0.000 1.145 398 P CA 1.066 64.045 63.100 -0.202 0.000 0.795 398 P CB 0.358 32.083 31.700 0.042 0.000 0.775 399 E N -0.728 119.431 120.200 -0.068 0.000 2.333 399 E HA -0.106 4.241 4.350 -0.006 0.000 0.198 399 E C 1.484 178.113 176.600 0.049 0.000 1.007 399 E CA 1.613 58.018 56.400 0.009 0.000 0.845 399 E CB -0.573 29.118 29.700 -0.016 0.000 0.766 399 E HN 0.443 nan 8.360 nan 0.000 0.507 400 T N -2.355 112.201 114.554 0.004 0.000 3.113 400 T HA -0.093 4.254 4.350 -0.006 0.000 0.256 400 T C 0.435 175.232 174.700 0.163 0.000 1.131 400 T CA -0.460 61.669 62.100 0.050 0.000 1.074 400 T CB -0.449 68.413 68.868 -0.011 0.000 0.944 400 T HN 0.155 nan 8.240 nan 0.000 0.516 401 W N 4.370 125.723 121.300 0.090 0.000 2.314 401 W HA 0.223 4.880 4.660 -0.006 0.000 0.339 401 W C -1.618 174.975 176.519 0.124 0.000 1.293 401 W CA -1.443 56.002 57.345 0.168 0.000 1.288 401 W CB 0.821 30.401 29.460 0.200 0.000 1.186 401 W HN 0.069 nan 8.180 nan 0.000 0.566 402 P HA 0.113 nan 4.420 nan 0.000 0.259 402 P C -0.154 176.815 177.300 -0.552 0.000 1.530 402 P CA 0.027 62.349 63.100 -1.297 0.000 1.022 402 P CB -0.164 30.590 31.700 -1.576 0.000 1.514 403 I N 1.391 121.820 120.570 -0.235 0.000 2.683 403 I HA 0.061 4.227 4.170 -0.006 0.000 0.286 403 I C 1.023 177.079 176.117 -0.102 0.000 1.175 403 I CA -0.726 60.496 61.300 -0.131 0.000 1.429 403 I CB -0.081 37.894 38.000 -0.041 0.000 1.371 403 I HN 0.019 nan 8.210 nan 0.000 0.569 404 A N 9.969 132.717 122.820 -0.121 0.000 2.409 404 A HA 0.508 4.824 4.320 -0.006 0.000 0.267 404 A C -1.968 175.600 177.584 -0.027 0.000 1.127 404 A CA -1.022 50.972 52.037 -0.070 0.000 0.795 404 A CB -0.418 18.617 19.000 0.059 0.000 1.061 404 A HN 0.549 nan 8.150 nan 0.000 0.502 405 P HA 0.113 nan 4.420 nan 0.000 0.274 405 P C 0.404 177.523 177.300 -0.302 0.000 1.237 405 P CA -0.262 62.737 63.100 -0.168 0.000 0.793 405 P CB 0.939 32.495 31.700 -0.240 0.000 0.977 406 E N 0.607 120.595 120.200 -0.354 0.000 2.150 406 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 406 E C 1.592 177.642 176.600 -0.916 0.000 0.985 406 E CA 1.426 57.516 56.400 -0.518 0.000 0.814 406 E CB -0.147 29.316 29.700 -0.394 0.000 0.752 406 E HN 0.591 nan 8.360 nan 0.000 0.466 407 C N -0.172 118.497 119.300 -1.051 0.000 2.419 407 C HA -0.037 4.419 4.460 -0.006 0.000 0.283 407 C C 1.707 176.402 174.990 -0.492 0.000 1.373 407 C CA -0.197 58.195 59.018 -1.042 0.000 1.781 407 C CB -1.225 26.095 27.740 -0.701 0.000 1.886 407 C HN 0.240 nan 8.230 nan 0.000 0.520 408 F N 0.629 120.347 119.950 -0.387 0.000 2.668 408 F HA 0.341 4.865 4.527 -0.005 0.000 0.301 408 F C 1.157 176.734 175.800 -0.371 0.000 1.106 408 F CA -0.846 56.976 58.000 -0.296 0.000 1.289 408 F CB -0.969 37.899 39.000 -0.221 0.000 1.006 408 F HN 0.323 nan 8.300 nan 0.000 0.535 409 Q N 1.515 121.052 119.800 -0.439 0.000 2.837 409 Q HA 0.583 4.920 4.340 -0.006 0.000 0.235 409 Q C -0.058 175.557 176.000 -0.642 0.000 1.348 409 Q CA -0.206 55.043 55.803 -0.923 0.000 0.990 409 Q CB 0.289 28.533 28.738 -0.824 0.000 1.570 409 Q HN 0.317 nan 8.270 nan 0.000 0.575 410 A N 0.729 123.255 122.820 -0.490 0.000 2.540 410 A HA 0.777 5.094 4.320 -0.006 0.000 0.291 410 A C -1.158 176.289 177.584 -0.229 0.000 1.083 410 A CA -0.676 51.176 52.037 -0.308 0.000 0.650 410 A CB 1.662 20.502 19.000 -0.266 0.000 1.292 410 A HN 0.285 nan 8.150 nan 0.000 0.435 411 S N -0.685 114.876 115.700 -0.231 0.000 2.564 411 S HA 0.747 5.214 4.470 -0.006 0.000 0.274 411 S C -1.215 173.216 174.600 -0.283 0.000 1.124 411 S CA -0.394 57.681 58.200 -0.207 0.000 0.869 411 S CB 0.878 64.054 63.200 -0.041 0.000 1.105 411 S HN 0.518 nan 8.310 nan 0.000 0.472 412 F N 2.816 122.747 119.950 -0.030 0.000 2.443 412 F HA 0.310 4.834 4.527 -0.005 0.000 0.353 412 F C 0.988 176.775 175.800 -0.021 0.000 1.101 412 F CA -0.526 57.456 58.000 -0.031 0.000 1.226 412 F CB 0.510 39.486 39.000 -0.040 0.000 1.140 412 F HN 0.540 nan 8.300 nan 0.000 0.557 413 D N 1.484 121.982 120.400 0.163 0.000 2.487 413 D HA 0.254 4.890 4.640 -0.006 0.000 0.262 413 D C 1.006 177.363 176.300 0.095 0.000 1.130 413 D CA -0.905 53.151 54.000 0.093 0.000 1.038 413 D CB 0.515 41.346 40.800 0.051 0.000 1.142 413 D HN 0.498 nan 8.370 nan 0.000 0.575 414 R N 0.359 120.894 120.500 0.057 0.000 2.237 414 R HA -0.150 4.187 4.340 -0.006 0.000 0.219 414 R C 1.018 177.357 176.300 0.066 0.000 1.080 414 R CA 1.364 57.492 56.100 0.046 0.000 0.995 414 R CB -0.942 29.368 30.300 0.016 0.000 0.875 414 R HN 0.638 nan 8.270 nan 0.000 0.462 415 N N 1.152 119.906 118.700 0.091 0.000 2.188 415 N HA -0.179 4.558 4.740 -0.006 0.000 0.184 415 N C 1.120 176.777 175.510 0.244 0.000 1.018 415 N CA 1.543 54.688 53.050 0.158 0.000 0.858 415 N CB -0.073 38.508 38.487 0.156 0.000 0.989 415 N HN 0.097 nan 8.380 nan 0.000 0.426 416 D N 0.488 120.997 120.400 0.181 0.000 2.144 416 D HA -0.151 4.486 4.640 -0.006 0.000 0.199 416 D C 1.595 177.978 176.300 0.139 0.000 0.984 416 D CA 1.022 55.130 54.000 0.179 0.000 0.834 416 D CB -0.246 40.675 40.800 0.202 0.000 0.955 416 D HN 0.570 nan 8.370 nan 0.000 0.465 417 E N 0.762 121.014 120.200 0.087 0.000 2.058 417 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 417 E C 2.040 178.677 176.600 0.061 0.000 0.997 417 E CA 0.859 57.283 56.400 0.040 0.000 0.801 417 E CB -0.070 29.643 29.700 0.022 0.000 0.746 417 E HN 0.403 nan 8.360 nan 0.000 0.450 418 E N -0.025 120.218 120.200 0.072 0.000 2.072 418 E HA -0.132 4.214 4.350 -0.006 0.000 0.191 418 E C 1.805 178.407 176.600 0.003 0.000 0.985 418 E CA 0.671 57.077 56.400 0.010 0.000 0.801 418 E CB -0.092 29.582 29.700 -0.042 0.000 0.750 418 E HN 0.165 nan 8.360 nan 0.000 0.452 419 F N 0.246 120.220 119.950 0.041 0.000 2.234 419 F HA -0.141 4.384 4.527 -0.004 0.000 0.299 419 F C 2.285 178.182 175.800 0.163 0.000 1.087 419 F CA 0.862 58.914 58.000 0.086 0.000 1.340 419 F CB 0.013 39.080 39.000 0.111 0.000 1.031 419 F HN 0.071 nan 8.300 nan 0.000 0.500 420 M N 0.158 119.939 119.600 0.301 0.000 2.394 420 M HA -0.093 4.383 4.480 -0.006 0.000 0.264 420 M C 1.890 178.311 176.300 0.202 0.000 1.073 420 M CA 1.264 56.725 55.300 0.268 0.000 1.111 420 M CB -0.424 32.221 32.600 0.075 0.000 1.401 420 M HN -0.037 nan 8.290 nan 0.000 0.448 421 E N 0.230 120.490 120.200 0.101 0.000 2.160 421 E HA -0.098 4.249 4.350 -0.006 0.000 0.195 421 E C 1.821 178.425 176.600 0.006 0.000 0.991 421 E CA 1.668 58.091 56.400 0.039 0.000 0.810 421 E CB -0.376 29.325 29.700 0.002 0.000 0.742 421 E HN 0.542 nan 8.360 nan 0.000 0.466 422 A N -0.662 122.133 122.820 -0.041 0.000 1.930 422 A HA -0.093 4.224 4.320 -0.006 0.000 0.217 422 A C 1.960 179.390 177.584 -0.257 0.000 1.175 422 A CA 1.250 53.170 52.037 -0.195 0.000 0.627 422 A CB -0.753 18.048 19.000 -0.331 0.000 0.815 422 A HN 0.331 nan 8.150 nan 0.000 0.443 423 F N 0.482 120.430 119.950 -0.003 0.000 2.234 423 F HA -0.071 4.464 4.527 0.012 0.000 0.296 423 F C 2.204 177.983 175.800 -0.035 0.000 1.089 423 F CA 1.053 59.043 58.000 -0.018 0.000 1.343 423 F CB -0.445 38.546 39.000 -0.014 0.000 1.040 423 F HN 0.158 nan 8.300 nan 0.000 0.498 424 N N 0.785 119.560 118.700 0.127 0.000 2.104 424 N HA -0.168 4.569 4.740 -0.006 0.000 0.190 424 N C 1.978 177.494 175.510 0.010 0.000 1.024 424 N CA 1.406 54.481 53.050 0.042 0.000 0.853 424 N CB -0.533 37.966 38.487 0.020 0.000 1.008 424 N HN 0.262 nan 8.380 nan 0.000 0.424 425 I N 1.044 121.611 120.570 -0.004 0.000 2.286 425 I HA -0.225 3.942 4.170 -0.006 0.000 0.245 425 I C 2.225 178.319 176.117 -0.039 0.000 1.104 425 I CA 0.906 62.194 61.300 -0.021 0.000 1.397 425 I CB -0.166 37.811 38.000 -0.038 0.000 1.072 425 I HN 0.143 nan 8.210 nan 0.000 0.417 426 Q N 0.422 120.190 119.800 -0.053 0.000 2.124 426 Q HA -0.183 4.154 4.340 -0.006 0.000 0.202 426 Q C 2.430 178.407 176.000 -0.039 0.000 0.977 426 Q CA 1.646 57.413 55.803 -0.060 0.000 0.850 426 Q CB -0.206 28.491 28.738 -0.068 0.000 0.901 426 Q HN 0.586 nan 8.270 nan 0.000 0.429 427 A N 0.628 123.440 122.820 -0.013 0.000 1.898 427 A HA -0.086 4.231 4.320 -0.006 0.000 0.216 427 A C 2.269 179.828 177.584 -0.042 0.000 1.181 427 A CA 1.539 53.560 52.037 -0.026 0.000 0.620 427 A CB -1.102 17.884 19.000 -0.023 0.000 0.819 427 A HN 0.478 nan 8.150 nan 0.000 0.442 428 G N -0.617 108.162 108.800 -0.034 0.000 2.422 428 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.218 428 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.218 428 G C 1.485 176.366 174.900 -0.031 0.000 1.146 428 G CA 1.227 46.311 45.100 -0.027 0.000 0.769 428 G HN 0.309 nan 8.290 nan 0.000 0.547 429 V N 1.367 121.252 119.914 -0.048 0.000 2.358 429 V HA -0.092 4.025 4.120 -0.006 0.000 0.246 429 V C 3.294 179.325 176.094 -0.105 0.000 1.047 429 V CA 1.950 64.205 62.300 -0.075 0.000 1.035 429 V CB -0.691 31.073 31.823 -0.099 0.000 0.658 429 V HN 0.468 nan 8.190 nan 0.000 0.452 430 A N -0.311 122.448 122.820 -0.101 0.000 1.902 430 A HA -0.143 4.174 4.320 -0.006 0.000 0.217 430 A C 2.209 179.754 177.584 -0.064 0.000 1.181 430 A CA 1.657 53.632 52.037 -0.103 0.000 0.623 430 A CB -0.535 18.417 19.000 -0.081 0.000 0.818 430 A HN 0.488 nan 8.150 nan 0.000 0.443 431 L N -0.871 120.325 121.223 -0.046 0.000 2.042 431 L HA -0.261 4.076 4.340 -0.006 0.000 0.210 431 L C 2.835 179.701 176.870 -0.007 0.000 1.076 431 L CA 1.682 56.508 54.840 -0.024 0.000 0.749 431 L CB -0.405 41.639 42.059 -0.025 0.000 0.893 431 L HN 0.488 nan 8.230 nan 0.000 0.432 432 Q N -1.035 118.759 119.800 -0.010 0.000 2.331 432 Q HA -0.016 4.321 4.340 -0.006 0.000 0.203 432 Q C 1.180 177.194 176.000 0.024 0.000 0.944 432 Q CA 0.720 56.531 55.803 0.012 0.000 0.892 432 Q CB 0.316 29.064 28.738 0.015 0.000 0.983 432 Q HN 0.574 nan 8.270 nan 0.000 0.482 433 N N -1.194 117.499 118.700 -0.012 0.000 2.211 433 N HA 0.145 4.881 4.740 -0.006 0.000 0.216 433 N C 1.154 176.666 175.510 0.003 0.000 1.240 433 N CA 0.515 53.573 53.050 0.013 0.000 0.895 433 N CB 0.629 39.051 38.487 -0.108 0.000 1.102 433 N HN 0.022 nan 8.380 nan 0.000 0.498 434 A N 1.680 124.466 122.820 -0.057 0.000 1.902 434 A HA -0.165 4.152 4.320 -0.006 0.000 0.217 434 A C 2.128 179.755 177.584 0.072 0.000 1.181 434 A CA 1.330 53.344 52.037 -0.037 0.000 0.623 434 A CB -0.384 18.589 19.000 -0.045 0.000 0.818 434 A HN 0.236 nan 8.150 nan 0.000 0.443 435 Q N -1.240 118.603 119.800 0.072 0.000 2.083 435 Q HA -0.066 4.270 4.340 -0.006 0.000 0.198 435 Q C 2.096 178.161 176.000 0.108 0.000 0.969 435 Q CA 1.304 57.154 55.803 0.079 0.000 0.838 435 Q CB -0.257 28.516 28.738 0.058 0.000 0.900 435 Q HN 0.599 nan 8.270 nan 0.000 0.436 436 L N -0.334 120.975 121.223 0.144 0.000 2.056 436 L HA -0.126 4.211 4.340 -0.006 0.000 0.207 436 L C 1.830 178.802 176.870 0.171 0.000 1.078 436 L CA 1.534 56.459 54.840 0.143 0.000 0.749 436 L CB -0.323 41.827 42.059 0.152 0.000 0.901 436 L HN 0.073 nan 8.230 nan 0.000 0.433 437 F N 0.072 120.026 119.950 0.007 0.000 2.126 437 F HA -0.228 4.289 4.527 -0.018 0.000 0.299 437 F C 2.521 178.325 175.800 0.006 0.000 1.096 437 F CA 1.390 59.393 58.000 0.006 0.000 1.255 437 F CB -1.180 37.824 39.000 0.005 0.000 0.997 437 F HN 0.208 nan 8.300 nan 0.000 0.479 438 A N -0.898 122.038 122.820 0.195 0.000 1.930 438 A HA -0.161 4.156 4.320 -0.006 0.000 0.217 438 A C 2.237 179.857 177.584 0.061 0.000 1.175 438 A CA 2.147 54.247 52.037 0.106 0.000 0.627 438 A CB -1.257 17.793 19.000 0.083 0.000 0.815 438 A HN 0.353 nan 8.150 nan 0.000 0.443 439 T N -0.382 114.205 114.554 0.054 0.000 2.788 439 T HA -0.100 4.247 4.350 -0.006 0.000 0.268 439 T C 1.815 176.517 174.700 0.004 0.000 1.044 439 T CA 1.561 63.677 62.100 0.027 0.000 1.139 439 T CB -0.315 68.569 68.868 0.027 0.000 0.867 439 T HN 0.162 nan 8.240 nan 0.000 0.454 440 V N 1.017 120.921 119.914 -0.017 0.000 2.548 440 V HA 0.002 4.118 4.120 -0.006 0.000 0.249 440 V C 1.473 177.545 176.094 -0.038 0.000 1.055 440 V CA 0.959 63.227 62.300 -0.054 0.000 1.065 440 V CB -0.384 31.358 31.823 -0.135 0.000 0.681 440 V HN 0.409 nan 8.190 nan 0.000 0.462 441 K N 0.000 120.393 120.400 -0.012 0.000 2.780 441 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 441 K CA 0.000 56.289 56.287 0.003 0.000 0.838 441 K CB 0.000 32.520 32.500 0.033 0.000 1.064 441 K HN 0.000 nan 8.250 nan 0.000 0.543