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 1kge_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYEIELM YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.549 176.600 -0.086 0.000 0.988 31 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 31 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 32 E N 1.118 121.259 120.200 -0.099 0.000 2.290 32 E HA 0.342 4.717 4.350 0.041 0.000 0.274 32 E C 0.010 176.491 176.600 -0.198 0.000 0.889 32 E CA -0.373 55.940 56.400 -0.145 0.000 0.760 32 E CB 1.095 30.737 29.700 -0.096 0.000 1.206 32 E HN 0.348 nan 8.360 nan 0.000 0.419 33 L N 3.325 124.310 121.223 -0.397 0.000 2.046 33 L HA -0.042 4.323 4.340 0.041 0.000 0.208 33 L C 1.547 178.225 176.870 -0.320 0.000 1.077 33 L CA 1.366 55.864 54.840 -0.571 0.000 0.747 33 L CB -1.190 40.056 42.059 -1.355 0.000 0.896 33 L HN 0.649 nan 8.230 nan 0.000 0.432 34 N N -0.014 118.558 118.700 -0.214 0.000 2.104 34 N HA -0.217 4.548 4.740 0.041 0.000 0.190 34 N C 1.475 177.021 175.510 0.061 0.000 1.024 34 N CA 1.625 54.747 53.050 0.119 0.000 0.853 34 N CB -0.189 38.377 38.487 0.131 0.000 1.008 34 N HN 0.345 nan 8.380 nan 0.000 0.424 35 D N 0.673 121.072 120.400 -0.001 0.000 2.144 35 D HA -0.015 4.649 4.640 0.041 0.000 0.199 35 D C 2.072 178.390 176.300 0.030 0.000 0.984 35 D CA 0.413 54.417 54.000 0.006 0.000 0.834 35 D CB -0.111 40.679 40.800 -0.017 0.000 0.955 35 D HN 0.204 nan 8.370 nan 0.000 0.465 36 L N 0.333 121.581 121.223 0.041 0.000 2.217 36 L HA -0.041 4.323 4.340 0.041 0.000 0.211 36 L C 2.215 179.199 176.870 0.191 0.000 1.107 36 L CA 0.743 55.666 54.840 0.139 0.000 0.783 36 L CB -0.166 41.957 42.059 0.107 0.000 0.919 36 L HN 0.026 nan 8.230 nan 0.000 0.442 37 E N 0.344 120.627 120.200 0.138 0.000 2.051 37 E HA -0.273 4.101 4.350 0.041 0.000 0.192 37 E C 2.104 178.751 176.600 0.079 0.000 0.991 37 E CA 1.208 57.683 56.400 0.125 0.000 0.799 37 E CB -0.026 29.766 29.700 0.153 0.000 0.748 37 E HN 0.355 nan 8.360 nan 0.000 0.449 38 K N 1.826 122.263 120.400 0.061 0.000 2.026 38 K HA -0.231 4.114 4.320 0.041 0.000 0.208 38 K C 2.175 178.771 176.600 -0.008 0.000 1.048 38 K CA 1.648 57.949 56.287 0.024 0.000 0.929 38 K CB -0.094 32.417 32.500 0.019 0.000 0.713 38 K HN -0.103 nan 8.250 nan 0.000 0.439 39 K N -0.595 119.791 120.400 -0.023 0.000 2.097 39 K HA -0.170 4.175 4.320 0.041 0.000 0.206 39 K C 1.307 177.737 176.600 -0.283 0.000 1.049 39 K CA 1.514 57.704 56.287 -0.161 0.000 0.933 39 K CB -0.072 32.304 32.500 -0.206 0.000 0.717 39 K HN 0.251 nan 8.250 nan 0.000 0.442 40 Y N 0.111 120.405 120.300 -0.010 0.000 2.449 40 Y HA 0.127 4.701 4.550 0.040 0.000 0.254 40 Y C 0.118 176.008 175.900 -0.016 0.000 1.140 40 Y CA 0.049 58.144 58.100 -0.008 0.000 1.272 40 Y CB 0.285 38.744 38.460 -0.003 0.000 1.114 40 Y HN 0.213 nan 8.280 nan 0.000 0.525 41 N N 0.516 119.265 118.700 0.080 0.000 2.708 41 N HA -0.167 4.597 4.740 0.041 0.000 0.255 41 N C -0.992 174.508 175.510 -0.016 0.000 1.046 41 N CA 0.696 53.757 53.050 0.018 0.000 0.715 41 N CB -0.955 37.546 38.487 0.023 0.000 0.895 41 N HN 0.421 nan 8.380 nan 0.000 0.545 42 A N 0.880 123.653 122.820 -0.077 0.000 2.583 42 A HA 0.712 5.056 4.320 0.041 0.000 0.289 42 A C -1.326 176.049 177.584 -0.349 0.000 1.151 42 A CA -0.735 51.215 52.037 -0.146 0.000 0.695 42 A CB 1.172 20.201 19.000 0.048 0.000 1.290 42 A HN 0.420 nan 8.150 nan 0.000 0.419 43 H N -0.093 119.094 119.070 0.196 0.000 2.469 43 H HA 0.619 5.199 4.556 0.040 0.000 0.342 43 H C -1.054 174.470 175.328 0.327 0.000 1.115 43 H CA -0.116 56.077 56.048 0.242 0.000 1.204 43 H CB 1.366 31.250 29.762 0.203 0.000 1.492 43 H HN 0.471 nan 8.280 nan 0.000 0.499 44 I N 1.337 122.153 120.570 0.410 0.000 2.509 44 I HA 0.374 4.568 4.170 0.041 0.000 0.293 44 I C 0.382 176.668 176.117 0.282 0.000 1.020 44 I CA -0.796 60.689 61.300 0.309 0.000 1.088 44 I CB 2.407 40.606 38.000 0.332 0.000 1.267 44 I HN 0.578 nan 8.210 nan 0.000 0.430 45 G N 5.242 114.013 108.800 -0.049 0.000 2.557 45 G HA2 0.654 4.638 3.960 0.041 0.000 0.310 45 G HA3 0.654 4.638 3.960 0.041 0.000 0.310 45 G C -1.296 173.518 174.900 -0.144 0.000 1.328 45 G CA -0.351 44.660 45.100 -0.149 0.000 0.945 45 G HN 0.327 nan 8.290 nan 0.000 0.494 46 V N 2.475 122.406 119.914 0.028 0.000 2.709 46 V HA 0.596 4.740 4.120 0.041 0.000 0.308 46 V C -1.501 174.646 176.094 0.089 0.000 1.062 46 V CA -0.844 61.465 62.300 0.015 0.000 0.901 46 V CB 1.986 33.863 31.823 0.090 0.000 1.003 46 V HN 0.763 nan 8.190 nan 0.000 0.425 47 Y N 3.403 123.634 120.300 -0.114 0.000 2.361 47 Y HA 0.786 5.360 4.550 0.040 0.000 0.328 47 Y C -0.412 175.441 175.900 -0.077 0.000 1.044 47 Y CA -0.454 57.604 58.100 -0.071 0.000 1.085 47 Y CB 1.770 40.173 38.460 -0.094 0.000 1.194 47 Y HN 0.815 nan 8.280 nan 0.000 0.438 48 A N 5.949 128.393 122.820 -0.626 0.000 2.422 48 A HA 0.781 5.125 4.320 0.041 0.000 0.302 48 A C -2.496 174.737 177.584 -0.585 0.000 1.041 48 A CA -0.636 51.137 52.037 -0.439 0.000 0.708 48 A CB 1.531 20.489 19.000 -0.071 0.000 1.257 48 A HN 0.841 nan 8.150 nan 0.000 0.414 49 L N 1.851 122.781 121.223 -0.489 0.000 2.439 49 L HA 0.573 4.938 4.340 0.041 0.000 0.270 49 L C -1.304 175.372 176.870 -0.323 0.000 0.972 49 L CA -0.230 54.419 54.840 -0.319 0.000 0.836 49 L CB 1.962 43.923 42.059 -0.164 0.000 1.255 49 L HN 0.654 nan 8.230 nan 0.000 0.404 50 D N 2.480 122.713 120.400 -0.278 0.000 2.336 50 D HA 0.151 4.815 4.640 0.041 0.000 0.249 50 D C 1.182 177.415 176.300 -0.111 0.000 1.213 50 D CA 0.438 54.268 54.000 -0.284 0.000 0.870 50 D CB 1.535 42.255 40.800 -0.133 0.000 1.076 50 D HN 0.744 nan 8.370 nan 0.000 0.483 51 T N 1.188 115.679 114.554 -0.106 0.000 3.007 51 T HA -0.131 4.244 4.350 0.041 0.000 0.270 51 T C 1.604 176.293 174.700 -0.019 0.000 1.107 51 T CA 0.779 62.857 62.100 -0.038 0.000 1.118 51 T CB 0.131 68.989 68.868 -0.017 0.000 0.889 51 T HN 0.369 nan 8.240 nan 0.000 0.506 52 K N 1.502 121.885 120.400 -0.028 0.000 1.991 52 K HA -0.071 4.274 4.320 0.041 0.000 0.207 52 K C 2.624 179.228 176.600 0.006 0.000 1.045 52 K CA 1.591 57.873 56.287 -0.008 0.000 0.937 52 K CB -0.184 32.309 32.500 -0.011 0.000 0.720 52 K HN 0.512 nan 8.250 nan 0.000 0.438 53 S N -1.566 114.144 115.700 0.016 0.000 2.486 53 S HA 0.150 4.644 4.470 0.041 0.000 0.220 53 S C 1.344 175.965 174.600 0.035 0.000 1.011 53 S CA 0.582 58.801 58.200 0.032 0.000 0.921 53 S CB 0.601 63.833 63.200 0.053 0.000 0.785 53 S HN 0.569 nan 8.310 nan 0.000 0.517 54 G N 1.452 110.272 108.800 0.033 0.000 2.157 54 G HA2 -0.292 3.693 3.960 0.041 0.000 0.248 54 G HA3 -0.292 3.693 3.960 0.041 0.000 0.248 54 G C -0.051 174.883 174.900 0.055 0.000 0.979 54 G CA 0.282 45.405 45.100 0.039 0.000 0.650 54 G HN 0.761 nan 8.290 nan 0.000 0.529 55 K N 1.119 121.570 120.400 0.086 0.000 2.368 55 K HA 0.419 4.764 4.320 0.041 0.000 0.282 55 K C 0.078 176.769 176.600 0.152 0.000 1.035 55 K CA 0.081 56.439 56.287 0.118 0.000 0.973 55 K CB 0.233 32.832 32.500 0.165 0.000 0.957 55 K HN 0.456 nan 8.250 nan 0.000 0.474 56 E N 2.355 122.592 120.200 0.061 0.000 2.227 56 E HA 0.362 4.736 4.350 0.041 0.000 0.268 56 E C -0.953 175.630 176.600 -0.028 0.000 0.907 56 E CA -1.073 55.310 56.400 -0.029 0.000 0.786 56 E CB 2.330 32.005 29.700 -0.041 0.000 1.191 56 E HN 0.244 nan 8.360 nan 0.000 0.411 60 F N 3.608 123.593 119.950 0.057 0.000 2.730 60 F HA 0.348 4.899 4.527 0.040 0.000 0.335 60 F C -0.370 175.483 175.800 0.087 0.000 1.212 60 F CA -0.609 57.425 58.000 0.056 0.000 1.016 60 F CB 0.999 40.019 39.000 0.033 0.000 1.290 60 F HN 0.634 nan 8.300 nan 0.000 0.495 61 N N 2.666 121.189 118.700 -0.296 0.000 2.721 61 N HA -0.226 4.538 4.740 0.041 0.000 0.249 61 N C 1.050 176.589 175.510 0.049 0.000 1.072 61 N CA 1.244 54.194 53.050 -0.166 0.000 0.710 61 N CB -1.004 37.367 38.487 -0.194 0.000 0.993 61 N HN 0.656 nan 8.380 nan 0.000 0.547 62 S N -1.853 113.888 115.700 0.068 0.000 2.603 62 S HA -0.004 4.490 4.470 0.041 0.000 0.229 62 S C 0.638 175.291 174.600 0.088 0.000 0.972 62 S CA 0.378 58.642 58.200 0.106 0.000 0.935 62 S CB 0.472 63.774 63.200 0.170 0.000 0.769 62 S HN 0.177 nan 8.310 nan 0.000 0.536 63 D N 0.783 121.233 120.400 0.084 0.000 2.535 63 D HA 0.211 4.875 4.640 0.041 0.000 0.229 63 D C -0.121 176.230 176.300 0.085 0.000 1.238 63 D CA -0.064 53.980 54.000 0.073 0.000 0.824 63 D CB 0.536 41.359 40.800 0.039 0.000 1.045 63 D HN 0.519 nan 8.370 nan 0.000 0.500 64 K N 1.000 121.486 120.400 0.143 0.000 2.130 64 K HA 0.342 4.686 4.320 0.041 0.000 0.268 64 K C -0.021 176.677 176.600 0.164 0.000 0.983 64 K CA -0.588 55.746 56.287 0.080 0.000 0.893 64 K CB 1.517 34.041 32.500 0.041 0.000 1.066 64 K HN -0.262 nan 8.250 nan 0.000 0.450 65 R N 2.876 123.367 120.500 -0.015 0.000 2.390 65 R HA 0.303 4.667 4.340 0.041 0.000 0.291 65 R C -0.881 175.314 176.300 -0.175 0.000 1.070 65 R CA -0.168 55.950 56.100 0.030 0.000 1.014 65 R CB 0.472 30.768 30.300 -0.006 0.000 1.007 65 R HN 0.443 nan 8.270 nan 0.000 0.466 66 F N -0.054 119.821 119.950 -0.124 0.000 2.599 66 F HA 0.418 4.969 4.527 0.039 0.000 0.311 66 F C 0.039 175.457 175.800 -0.637 0.000 1.076 66 F CA -1.030 56.734 58.000 -0.393 0.000 0.937 66 F CB 1.643 40.430 39.000 -0.355 0.000 1.282 66 F HN 0.485 nan 8.300 nan 0.000 0.460 67 A N 1.278 123.643 122.820 -0.758 0.000 2.409 67 A HA 0.323 4.667 4.320 0.041 0.000 0.267 67 A C -0.005 177.130 177.584 -0.747 0.000 1.127 67 A CA -0.260 51.340 52.037 -0.729 0.000 0.795 67 A CB -0.350 18.226 19.000 -0.707 0.000 1.061 67 A HN 0.824 nan 8.150 nan 0.000 0.502 68 Y N 1.769 121.716 120.300 -0.589 0.000 2.475 68 Y HA 0.397 4.971 4.550 0.040 0.000 0.289 68 Y C 1.239 176.893 175.900 -0.410 0.000 1.121 68 Y CA -0.023 57.614 58.100 -0.772 0.000 1.257 68 Y CB -1.319 36.724 38.460 -0.696 0.000 1.026 68 Y HN 1.304 nan 8.280 nan 0.000 0.555 69 A N 0.663 123.464 122.820 -0.031 0.000 5.584 69 A HA -0.379 3.966 4.320 0.041 0.000 0.303 69 A C 1.873 179.556 177.584 0.165 0.000 1.923 69 A CA 2.275 54.333 52.037 0.035 0.000 0.717 69 A CB -2.122 16.834 19.000 -0.074 0.000 1.281 69 A HN 0.551 nan 8.150 nan 0.000 0.379 70 S N 0.255 116.004 115.700 0.082 0.000 2.500 70 S HA -0.058 4.436 4.470 0.041 0.000 0.239 70 S C 1.914 176.586 174.600 0.119 0.000 0.989 70 S CA 2.121 60.380 58.200 0.100 0.000 0.951 70 S CB -0.844 62.398 63.200 0.070 0.000 0.759 70 S HN 1.582 nan 8.310 nan 0.000 0.523 71 T N 0.232 114.859 114.554 0.121 0.000 2.962 71 T HA -0.085 4.289 4.350 0.041 0.000 0.270 71 T C 1.830 176.703 174.700 0.289 0.000 1.088 71 T CA 1.306 63.512 62.100 0.178 0.000 1.127 71 T CB -0.536 68.416 68.868 0.140 0.000 0.883 71 T HN 0.472 nan 8.240 nan 0.000 0.493 72 S N 1.184 117.022 115.700 0.231 0.000 2.515 72 S HA 0.067 4.561 4.470 0.041 0.000 0.231 72 S C 1.836 176.483 174.600 0.078 0.000 0.987 72 S CA 0.146 58.421 58.200 0.125 0.000 0.936 72 S CB -0.449 62.671 63.200 -0.133 0.000 0.766 72 S HN 0.567 nan 8.310 nan 0.000 0.528 73 K N 1.398 121.861 120.400 0.104 0.000 2.152 73 K HA 0.018 4.362 4.320 0.041 0.000 0.206 73 K C 2.422 179.059 176.600 0.061 0.000 1.048 73 K CA 1.159 57.494 56.287 0.080 0.000 0.933 73 K CB -0.480 32.073 32.500 0.088 0.000 0.721 73 K HN 0.535 nan 8.250 nan 0.000 0.447 74 A N 1.546 124.414 122.820 0.079 0.000 1.873 74 A HA -0.153 4.191 4.320 0.041 0.000 0.215 74 A C 2.011 179.607 177.584 0.019 0.000 1.186 74 A CA 1.166 53.245 52.037 0.070 0.000 0.616 74 A CB -0.352 18.723 19.000 0.125 0.000 0.823 74 A HN 0.064 nan 8.150 nan 0.000 0.442 75 I N 1.118 121.667 120.570 -0.036 0.000 2.142 75 I HA -0.224 3.970 4.170 0.041 0.000 0.240 75 I C 1.968 178.050 176.117 -0.057 0.000 1.078 75 I CA 1.380 62.614 61.300 -0.111 0.000 1.343 75 I CB -1.835 36.023 38.000 -0.238 0.000 1.046 75 I HN 0.329 nan 8.210 nan 0.000 0.405 76 N N 0.752 119.434 118.700 -0.030 0.000 2.120 76 N HA -0.128 4.636 4.740 0.041 0.000 0.188 76 N C 2.033 177.551 175.510 0.014 0.000 1.024 76 N CA 1.466 54.513 53.050 -0.005 0.000 0.852 76 N CB -0.437 38.059 38.487 0.015 0.000 1.003 76 N HN 0.252 nan 8.380 nan 0.000 0.424 77 S N 0.938 116.652 115.700 0.023 0.000 2.368 77 S HA -0.062 4.432 4.470 0.041 0.000 0.225 77 S C 2.120 176.742 174.600 0.036 0.000 1.030 77 S CA 1.151 59.373 58.200 0.036 0.000 0.999 77 S CB -0.310 62.907 63.200 0.029 0.000 0.844 77 S HN 0.517 nan 8.310 nan 0.000 0.459 78 A N 1.375 124.205 122.820 0.017 0.000 1.902 78 A HA -0.040 4.305 4.320 0.041 0.000 0.217 78 A C 2.054 179.644 177.584 0.011 0.000 1.181 78 A CA 1.183 53.227 52.037 0.012 0.000 0.623 78 A CB -0.707 18.288 19.000 -0.009 0.000 0.818 78 A HN 0.497 nan 8.150 nan 0.000 0.443 79 I N -0.916 119.653 120.570 -0.001 0.000 2.286 79 I HA -0.222 3.972 4.170 0.041 0.000 0.248 79 I C 2.415 178.540 176.117 0.014 0.000 1.115 79 I CA 1.094 62.393 61.300 -0.001 0.000 1.392 79 I CB -0.237 37.755 38.000 -0.014 0.000 1.065 79 I HN 0.378 nan 8.210 nan 0.000 0.418 80 L N 0.765 122.003 121.223 0.026 0.000 2.056 80 L HA -0.125 4.239 4.340 0.041 0.000 0.207 80 L C 2.226 179.121 176.870 0.041 0.000 1.078 80 L CA 1.735 56.596 54.840 0.034 0.000 0.749 80 L CB -0.444 41.640 42.059 0.043 0.000 0.901 80 L HN 0.123 nan 8.230 nan 0.000 0.433 81 L N -0.692 120.565 121.223 0.058 0.000 2.353 81 L HA -0.185 4.179 4.340 0.041 0.000 0.220 81 L C 2.214 179.114 176.870 0.050 0.000 1.133 81 L CA 0.975 55.860 54.840 0.075 0.000 0.798 81 L CB -0.547 41.581 42.059 0.115 0.000 0.922 81 L HN 0.400 nan 8.230 nan 0.000 0.445 82 E N 0.001 120.220 120.200 0.032 0.000 2.358 82 E HA -0.171 4.203 4.350 0.041 0.000 0.195 82 E C 1.499 178.109 176.600 0.018 0.000 1.010 82 E CA 0.636 57.048 56.400 0.020 0.000 0.856 82 E CB 0.202 29.908 29.700 0.010 0.000 0.795 82 E HN 0.663 nan 8.360 nan 0.000 0.504 83 Q N -0.650 119.162 119.800 0.020 0.000 2.171 83 Q HA 0.228 4.592 4.340 0.041 0.000 0.218 83 Q C 0.327 176.334 176.000 0.013 0.000 0.822 83 Q CA -0.073 55.739 55.803 0.015 0.000 0.987 83 Q CB 1.073 29.818 28.738 0.013 0.000 1.144 83 Q HN -0.087 nan 8.270 nan 0.000 0.494 88 Y N 2.145 122.406 120.300 -0.065 0.000 2.151 88 Y HA -0.284 4.291 4.550 0.040 0.000 0.284 88 Y C 1.872 177.700 175.900 -0.120 0.000 1.166 88 Y CA 2.610 60.640 58.100 -0.117 0.000 1.163 88 Y CB 0.039 38.434 38.460 -0.108 0.000 0.974 88 Y HN 0.452 nan 8.280 nan 0.000 0.511 89 N N 0.051 118.749 118.700 -0.004 0.000 2.512 89 N HA -0.134 4.630 4.740 0.041 0.000 0.183 89 N C 0.826 176.271 175.510 -0.109 0.000 1.073 89 N CA 1.198 54.216 53.050 -0.054 0.000 0.911 89 N CB -0.359 38.141 38.487 0.022 0.000 0.964 89 N HN 0.424 nan 8.380 nan 0.000 0.447 90 K N 0.245 120.577 120.400 -0.113 0.000 2.373 90 K HA 0.307 4.651 4.320 0.041 0.000 0.202 90 K C 1.234 177.753 176.600 -0.135 0.000 1.025 90 K CA -0.208 56.021 56.287 -0.096 0.000 1.115 90 K CB 0.443 32.911 32.500 -0.053 0.000 0.858 90 K HN 0.082 nan 8.250 nan 0.000 0.525 91 L N 1.516 122.597 121.223 -0.236 0.000 2.622 91 L HA -0.101 4.263 4.340 0.041 0.000 0.233 91 L C 1.585 178.336 176.870 -0.198 0.000 1.156 91 L CA 0.936 55.624 54.840 -0.254 0.000 0.866 91 L CB -0.613 41.173 42.059 -0.455 0.000 0.980 91 L HN 0.417 nan 8.230 nan 0.000 0.448 92 N N -0.981 117.618 118.700 -0.168 0.000 2.494 92 N HA -0.107 4.657 4.740 0.041 0.000 0.182 92 N C 1.094 176.565 175.510 -0.066 0.000 1.076 92 N CA -0.195 52.789 53.050 -0.111 0.000 0.908 92 N CB 0.130 38.559 38.487 -0.097 0.000 0.967 92 N HN 0.008 nan 8.380 nan 0.000 0.449 93 K N 2.133 122.496 120.400 -0.062 0.000 2.524 93 K HA -0.010 4.334 4.320 0.041 0.000 0.279 93 K C -0.527 176.058 176.600 -0.025 0.000 0.993 93 K CA 0.627 56.892 56.287 -0.036 0.000 1.030 93 K CB 0.555 33.034 32.500 -0.034 0.000 0.891 93 K HN 0.221 nan 8.250 nan 0.000 0.488 94 K N 2.372 122.768 120.400 -0.006 0.000 2.203 94 K HA 0.384 4.728 4.320 0.041 0.000 0.251 94 K C -0.469 176.144 176.600 0.022 0.000 0.944 94 K CA -0.981 55.312 56.287 0.009 0.000 0.829 94 K CB 1.836 34.352 32.500 0.028 0.000 1.125 94 K HN 0.466 nan 8.250 nan 0.000 0.430 95 V N -1.091 118.837 119.914 0.022 0.000 2.769 95 V HA 0.399 4.543 4.120 0.041 0.000 0.312 95 V C -0.683 175.451 176.094 0.067 0.000 1.061 95 V CA -0.993 61.331 62.300 0.039 0.000 0.931 95 V CB 1.557 33.387 31.823 0.011 0.000 1.010 95 V HN 0.804 nan 8.190 nan 0.000 0.433 96 H N 3.697 122.770 119.070 0.006 0.000 2.548 96 H HA 0.670 5.251 4.556 0.042 0.000 0.331 96 H C -0.733 174.604 175.328 0.014 0.000 1.093 96 H CA -0.720 55.338 56.048 0.016 0.000 1.367 96 H CB 1.062 30.831 29.762 0.013 0.000 1.455 96 H HN 0.667 nan 8.280 nan 0.000 0.519 97 I N 5.709 125.892 120.570 -0.645 0.000 2.433 97 I HA 0.206 4.400 4.170 0.041 0.000 0.292 97 I C -0.094 175.720 176.117 -0.505 0.000 1.001 97 I CA -0.741 60.327 61.300 -0.387 0.000 1.119 97 I CB 1.093 38.985 38.000 -0.180 0.000 1.289 97 I HN 0.780 nan 8.210 nan 0.000 0.438 98 N N 5.170 123.728 118.700 -0.237 0.000 2.577 98 N HA 0.316 5.080 4.740 0.041 0.000 0.285 98 N C 0.452 175.933 175.510 -0.048 0.000 1.309 98 N CA -0.603 52.378 53.050 -0.115 0.000 0.798 98 N CB 1.397 39.891 38.487 0.010 0.000 1.463 98 N HN 0.128 nan 8.380 nan 0.000 0.518 99 K N 0.066 120.457 120.400 -0.015 0.000 2.089 99 K HA -0.141 4.204 4.320 0.041 0.000 0.210 99 K C 0.532 177.127 176.600 -0.009 0.000 1.048 99 K CA 1.681 57.963 56.287 -0.007 0.000 0.926 99 K CB -0.589 31.913 32.500 0.005 0.000 0.714 99 K HN 0.576 nan 8.250 nan 0.000 0.448 100 D N 0.762 121.157 120.400 -0.008 0.000 2.350 100 D HA -0.107 4.557 4.640 0.041 0.000 0.216 100 D C 1.050 177.334 176.300 -0.026 0.000 0.968 100 D CA 0.671 54.663 54.000 -0.013 0.000 0.894 100 D CB -0.010 40.783 40.800 -0.012 0.000 0.909 100 D HN 0.251 nan 8.370 nan 0.000 0.520 101 D N 0.090 120.471 120.400 -0.032 0.000 2.305 101 D HA -0.015 4.649 4.640 0.041 0.000 0.206 101 D C 0.903 177.186 176.300 -0.027 0.000 0.974 101 D CA 0.047 54.023 54.000 -0.040 0.000 0.871 101 D CB 0.821 41.591 40.800 -0.050 0.000 0.947 101 D HN 0.165 nan 8.370 nan 0.000 0.516 102 I N 2.790 123.349 120.570 -0.019 0.000 2.533 102 I HA 0.015 4.210 4.170 0.041 0.000 0.284 102 I C 0.844 176.966 176.117 0.008 0.000 1.109 102 I CA -0.064 61.232 61.300 -0.007 0.000 1.412 102 I CB 0.291 38.287 38.000 -0.006 0.000 1.396 102 I HN -0.243 nan 8.210 nan 0.000 0.543 103 V N 3.353 123.280 119.914 0.022 0.000 3.158 103 V HA 0.904 5.048 4.120 0.041 0.000 0.315 103 V C 0.321 176.451 176.094 0.059 0.000 1.148 103 V CA -1.262 61.066 62.300 0.047 0.000 1.042 103 V CB 1.326 33.189 31.823 0.068 0.000 1.101 103 V HN 0.797 nan 8.190 nan 0.000 0.448 104 A N 0.371 123.243 122.820 0.086 0.000 2.483 104 A HA 0.459 4.803 4.320 0.041 0.000 0.238 104 A C -0.039 177.647 177.584 0.170 0.000 1.070 104 A CA 0.466 52.570 52.037 0.111 0.000 0.770 104 A CB -0.910 18.161 19.000 0.118 0.000 1.008 104 A HN 2.078 nan 8.150 nan 0.000 0.497 105 Y N 0.985 121.305 120.300 0.033 0.000 2.973 105 Y HA -0.201 4.362 4.550 0.021 0.000 0.153 105 Y C -0.061 175.863 175.900 0.040 0.000 1.748 105 Y CA 0.955 59.076 58.100 0.036 0.000 0.920 105 Y CB -1.545 36.935 38.460 0.034 0.000 1.478 105 Y HN 0.645 nan 8.280 nan 0.000 0.366 106 S N 5.325 120.827 115.700 -0.330 0.000 2.216 106 S HA 0.239 4.734 4.470 0.041 0.000 0.156 106 S C -1.302 173.115 174.600 -0.306 0.000 1.665 106 S CA -0.229 57.810 58.200 -0.268 0.000 1.262 106 S CB 1.289 64.426 63.200 -0.105 0.000 1.207 106 S HN 0.467 nan 8.310 nan 0.000 0.427 107 P HA -0.071 nan 4.420 nan 0.000 0.219 107 P C 0.967 178.134 177.300 -0.223 0.000 1.146 107 P CA 0.876 63.786 63.100 -0.317 0.000 0.808 107 P CB 0.152 31.659 31.700 -0.320 0.000 0.779 108 I N -0.994 119.439 120.570 -0.228 0.000 2.681 108 I HA -0.031 4.163 4.170 0.041 0.000 0.247 108 I C 2.516 178.638 176.117 0.008 0.000 1.091 108 I CA 0.411 61.617 61.300 -0.157 0.000 1.442 108 I CB -1.568 36.289 38.000 -0.238 0.000 1.219 108 I HN -0.109 nan 8.210 nan 0.000 0.451 109 L N 1.710 122.900 121.223 -0.055 0.000 2.187 109 L HA -0.195 4.169 4.340 0.041 0.000 0.213 109 L C 2.496 179.411 176.870 0.074 0.000 1.100 109 L CA 1.716 56.548 54.840 -0.013 0.000 0.765 109 L CB -1.059 40.945 42.059 -0.091 0.000 0.904 109 L HN 0.521 nan 8.230 nan 0.000 0.437 110 E N -0.628 119.581 120.200 0.016 0.000 2.268 110 E HA -0.198 4.176 4.350 0.041 0.000 0.195 110 E C 1.327 177.941 176.600 0.022 0.000 0.995 110 E CA 0.683 57.087 56.400 0.007 0.000 0.836 110 E CB -0.041 29.642 29.700 -0.027 0.000 0.763 110 E HN 0.232 nan 8.360 nan 0.000 0.491 111 K N 0.096 120.525 120.400 0.047 0.000 2.487 111 K HA -0.001 4.343 4.320 0.041 0.000 0.192 111 K C 0.204 176.739 176.600 -0.108 0.000 1.027 111 K CA 0.436 56.697 56.287 -0.043 0.000 1.054 111 K CB 0.021 32.460 32.500 -0.102 0.000 0.824 111 K HN 0.337 nan 8.250 nan 0.000 0.510 112 Y N 0.346 120.602 120.300 -0.072 0.000 2.571 112 Y HA 0.115 4.688 4.550 0.038 0.000 0.275 112 Y C 0.399 176.243 175.900 -0.094 0.000 1.179 112 Y CA -0.712 57.343 58.100 -0.075 0.000 1.242 112 Y CB 0.369 38.779 38.460 -0.082 0.000 1.126 112 Y HN -0.348 nan 8.280 nan 0.000 0.524 113 V N 0.855 120.789 119.914 0.033 0.000 2.540 113 V HA 0.180 4.324 4.120 0.041 0.000 0.297 113 V C 1.296 177.379 176.094 -0.019 0.000 1.024 113 V CA 1.309 63.601 62.300 -0.012 0.000 1.105 113 V CB 0.206 32.023 31.823 -0.009 0.000 0.938 113 V HN 0.737 nan 8.190 nan 0.000 0.482 114 G N 4.113 112.882 108.800 -0.052 0.000 2.179 114 G HA2 -0.234 3.750 3.960 0.041 0.000 0.260 114 G HA3 -0.234 3.750 3.960 0.041 0.000 0.260 114 G C 0.155 175.121 174.900 0.110 0.000 0.977 114 G CA 0.580 45.712 45.100 0.052 0.000 0.641 114 G HN 0.641 nan 8.290 nan 0.000 0.533 115 K N -0.352 120.051 120.400 0.005 0.000 2.279 115 K HA 0.655 4.999 4.320 0.041 0.000 0.238 115 K C -1.225 175.445 176.600 0.115 0.000 1.084 115 K CA -1.060 55.285 56.287 0.096 0.000 0.885 115 K CB 1.115 33.645 32.500 0.050 0.000 1.319 115 K HN 0.020 nan 8.250 nan 0.000 0.494 116 D N 0.758 121.272 120.400 0.189 0.000 2.252 116 D HA 0.463 5.128 4.640 0.041 0.000 0.245 116 D C -0.925 175.489 176.300 0.189 0.000 1.009 116 D CA -0.377 53.723 54.000 0.167 0.000 0.870 116 D CB 1.898 42.790 40.800 0.153 0.000 1.251 116 D HN 0.330 nan 8.370 nan 0.000 0.460 117 I N 0.426 121.037 120.570 0.068 0.000 2.730 117 I HA 0.291 4.485 4.170 0.041 0.000 0.298 117 I C 0.039 176.134 176.117 -0.037 0.000 1.089 117 I CA -0.537 60.751 61.300 -0.020 0.000 1.041 117 I CB 2.013 39.765 38.000 -0.414 0.000 1.235 117 I HN 0.398 nan 8.210 nan 0.000 0.423 118 T N 3.610 118.146 114.554 -0.030 0.000 2.828 118 T HA 0.281 4.656 4.350 0.041 0.000 0.290 118 T C 1.200 175.867 174.700 -0.054 0.000 1.019 118 T CA -0.558 61.519 62.100 -0.038 0.000 1.031 118 T CB 1.061 69.904 68.868 -0.041 0.000 1.001 118 T HN 0.585 nan 8.240 nan 0.000 0.531 119 L N 0.335 121.529 121.223 -0.050 0.000 2.201 119 L HA 0.020 4.384 4.340 0.041 0.000 0.212 119 L C 2.946 179.814 176.870 -0.004 0.000 1.105 119 L CA 1.212 56.034 54.840 -0.031 0.000 0.775 119 L CB -0.536 41.505 42.059 -0.029 0.000 0.913 119 L HN 0.828 nan 8.230 nan 0.000 0.440 120 K N 0.750 121.125 120.400 -0.042 0.000 2.002 120 K HA -0.193 4.151 4.320 0.041 0.000 0.209 120 K C 2.159 178.836 176.600 0.130 0.000 1.048 120 K CA 1.483 57.773 56.287 0.005 0.000 0.930 120 K CB -0.111 32.291 32.500 -0.163 0.000 0.714 120 K HN 0.248 nan 8.250 nan 0.000 0.438 121 A N 1.284 124.128 122.820 0.040 0.000 1.972 121 A HA -0.098 4.246 4.320 0.041 0.000 0.219 121 A C 2.110 179.684 177.584 -0.017 0.000 1.169 121 A CA 1.051 53.102 52.037 0.024 0.000 0.635 121 A CB -0.509 18.473 19.000 -0.030 0.000 0.810 121 A HN 0.341 nan 8.150 nan 0.000 0.446 122 L N -0.615 120.583 121.223 -0.041 0.000 1.994 122 L HA -0.209 4.155 4.340 0.041 0.000 0.208 122 L C 2.490 179.373 176.870 0.023 0.000 1.071 122 L CA 1.617 56.428 54.840 -0.047 0.000 0.745 122 L CB -0.482 41.554 42.059 -0.038 0.000 0.892 122 L HN 0.404 nan 8.230 nan 0.000 0.431 123 I N -0.432 120.186 120.570 0.081 0.000 2.286 123 I HA -0.291 3.904 4.170 0.041 0.000 0.248 123 I C 2.367 178.521 176.117 0.062 0.000 1.115 123 I CA 1.312 62.670 61.300 0.097 0.000 1.392 123 I CB -0.310 37.805 38.000 0.192 0.000 1.065 123 I HN 0.289 nan 8.210 nan 0.000 0.418 124 E N 0.991 121.256 120.200 0.109 0.000 2.077 124 E HA -0.196 4.179 4.350 0.041 0.000 0.193 124 E C 2.378 179.067 176.600 0.148 0.000 0.989 124 E CA 1.265 57.726 56.400 0.103 0.000 0.800 124 E CB -0.202 29.597 29.700 0.165 0.000 0.746 124 E HN 0.527 nan 8.360 nan 0.000 0.452 125 A N 0.834 123.720 122.820 0.111 0.000 1.877 125 A HA -0.202 4.142 4.320 0.041 0.000 0.216 125 A C 2.283 179.951 177.584 0.140 0.000 1.186 125 A CA 1.764 53.870 52.037 0.114 0.000 0.620 125 A CB -0.675 18.306 19.000 -0.030 0.000 0.822 125 A HN 0.212 nan 8.150 nan 0.000 0.443 126 S N -1.239 114.513 115.700 0.086 0.000 2.356 126 S HA -0.141 4.353 4.470 0.041 0.000 0.223 126 S C 2.079 176.736 174.600 0.094 0.000 1.032 126 S CA 1.850 60.103 58.200 0.087 0.000 1.005 126 S CB -0.332 62.906 63.200 0.063 0.000 0.867 126 S HN 0.404 nan 8.310 nan 0.000 0.449 127 M N 0.494 120.132 119.600 0.064 0.000 2.248 127 M HA 0.070 4.574 4.480 0.041 0.000 0.265 127 M C 2.198 178.512 176.300 0.023 0.000 1.079 127 M CA 1.297 56.616 55.300 0.031 0.000 1.150 127 M CB -1.952 30.630 32.600 -0.030 0.000 1.366 127 M HN 0.267 nan 8.290 nan 0.000 0.433 128 T N -1.044 113.530 114.554 0.034 0.000 2.976 128 T HA -0.015 4.359 4.350 0.041 0.000 0.257 128 T C 1.073 175.667 174.700 -0.177 0.000 1.051 128 T CA 0.951 62.995 62.100 -0.093 0.000 1.141 128 T CB -0.048 68.751 68.868 -0.115 0.000 0.881 128 T HN 0.277 nan 8.240 nan 0.000 0.461 129 Y N 0.455 120.786 120.300 0.053 0.000 2.481 129 Y HA 0.457 5.029 4.550 0.037 0.000 0.247 129 Y C 1.263 177.252 175.900 0.149 0.000 1.151 129 Y CA -0.646 57.503 58.100 0.081 0.000 1.238 129 Y CB 0.390 38.867 38.460 0.028 0.000 1.179 129 Y HN -0.026 nan 8.280 nan 0.000 0.524 130 S N 1.696 117.543 115.700 0.244 0.000 3.614 130 S HA -0.223 4.271 4.470 0.041 0.000 0.360 130 S C -0.152 174.615 174.600 0.277 0.000 1.023 130 S CA 0.559 58.904 58.200 0.242 0.000 1.114 130 S CB -1.215 62.129 63.200 0.241 0.000 0.907 130 S HN 0.570 nan 8.310 nan 0.000 0.470 131 D N 0.822 121.320 120.400 0.163 0.000 2.371 131 D HA 0.109 4.773 4.640 0.041 0.000 0.256 131 D C 1.302 177.650 176.300 0.079 0.000 1.193 131 D CA -0.219 53.808 54.000 0.046 0.000 0.881 131 D CB 0.367 41.159 40.800 -0.013 0.000 1.143 131 D HN 0.380 nan 8.370 nan 0.000 0.473 132 N N 2.269 121.027 118.700 0.097 0.000 2.270 132 N HA -0.102 4.662 4.740 0.041 0.000 0.181 132 N C 1.484 177.041 175.510 0.078 0.000 1.016 132 N CA 0.861 53.979 53.050 0.113 0.000 0.870 132 N CB 0.054 38.629 38.487 0.147 0.000 0.979 132 N HN 0.438 nan 8.380 nan 0.000 0.431 133 T N 1.255 115.830 114.554 0.035 0.000 2.737 133 T HA -0.019 4.355 4.350 0.041 0.000 0.265 133 T C 2.057 176.764 174.700 0.010 0.000 1.038 133 T CA 1.229 63.338 62.100 0.016 0.000 1.144 133 T CB -0.298 68.559 68.868 -0.019 0.000 0.866 133 T HN 0.295 nan 8.240 nan 0.000 0.434 134 A N 1.991 124.805 122.820 -0.009 0.000 1.948 134 A HA -0.228 4.117 4.320 0.041 0.000 0.220 134 A C 2.156 179.760 177.584 0.033 0.000 1.177 134 A CA 2.254 54.284 52.037 -0.012 0.000 0.636 134 A CB -0.893 18.096 19.000 -0.019 0.000 0.815 134 A HN 0.525 nan 8.150 nan 0.000 0.449 135 N N -0.057 118.681 118.700 0.064 0.000 2.171 135 N HA -0.125 4.639 4.740 0.041 0.000 0.184 135 N C 1.465 177.046 175.510 0.119 0.000 1.021 135 N CA 1.678 54.780 53.050 0.087 0.000 0.854 135 N CB -0.310 38.238 38.487 0.102 0.000 0.994 135 N HN 0.418 nan 8.380 nan 0.000 0.426 136 N N 0.439 119.227 118.700 0.146 0.000 2.166 136 N HA -0.095 4.670 4.740 0.041 0.000 0.186 136 N C 1.363 176.966 175.510 0.155 0.000 1.019 136 N CA 0.688 53.874 53.050 0.228 0.000 0.856 136 N CB -0.134 38.462 38.487 0.182 0.000 0.993 136 N HN 0.187 nan 8.380 nan 0.000 0.426 137 K N 1.071 121.515 120.400 0.073 0.000 2.057 137 K HA 0.067 4.411 4.320 0.041 0.000 0.206 137 K C 2.070 178.703 176.600 0.056 0.000 1.050 137 K CA 0.455 56.766 56.287 0.040 0.000 0.935 137 K CB -0.472 32.026 32.500 -0.004 0.000 0.715 137 K HN 0.236 nan 8.250 nan 0.000 0.439 138 I N 0.741 121.346 120.570 0.058 0.000 2.208 138 I HA -0.301 3.893 4.170 0.041 0.000 0.245 138 I C 2.195 178.356 176.117 0.073 0.000 1.097 138 I CA 1.155 62.488 61.300 0.057 0.000 1.363 138 I CB -0.235 37.797 38.000 0.053 0.000 1.051 138 I HN 0.059 nan 8.210 nan 0.000 0.413 139 I N 0.312 120.947 120.570 0.110 0.000 2.286 139 I HA -0.260 3.935 4.170 0.041 0.000 0.248 139 I C 2.454 178.661 176.117 0.150 0.000 1.115 139 I CA 1.084 62.459 61.300 0.126 0.000 1.392 139 I CB -0.349 37.745 38.000 0.157 0.000 1.065 139 I HN 0.142 nan 8.210 nan 0.000 0.418 140 K N 0.535 121.034 120.400 0.164 0.000 2.057 140 K HA -0.138 4.206 4.320 0.041 0.000 0.207 140 K C 1.960 178.604 176.600 0.074 0.000 1.049 140 K CA 1.153 57.511 56.287 0.119 0.000 0.931 140 K CB -0.442 32.100 32.500 0.071 0.000 0.714 140 K HN 0.256 nan 8.250 nan 0.000 0.440 141 E N 0.869 121.104 120.200 0.059 0.000 2.118 141 E HA -0.107 4.268 4.350 0.041 0.000 0.195 141 E C 2.116 178.740 176.600 0.039 0.000 0.992 141 E CA 0.765 57.189 56.400 0.040 0.000 0.804 141 E CB -0.196 29.523 29.700 0.032 0.000 0.741 141 E HN 0.342 nan 8.360 nan 0.000 0.458 142 I N -0.729 119.869 120.570 0.046 0.000 2.546 142 I HA -0.120 4.074 4.170 0.041 0.000 0.255 142 I C 1.544 177.685 176.117 0.039 0.000 1.163 142 I CA 1.069 62.391 61.300 0.037 0.000 1.457 142 I CB 0.084 38.104 38.000 0.034 0.000 1.092 142 I HN 0.240 nan 8.210 nan 0.000 0.434 143 G N 0.186 109.018 108.800 0.054 0.000 2.273 143 G HA2 0.105 4.090 3.960 0.041 0.000 0.162 143 G HA3 0.105 4.090 3.960 0.041 0.000 0.162 143 G C 0.490 175.436 174.900 0.078 0.000 1.006 143 G CA -0.420 44.713 45.100 0.055 0.000 0.704 143 G HN 0.872 nan 8.290 nan 0.000 0.487 144 G N -0.887 107.978 108.800 0.109 0.000 2.612 144 G HA2 0.062 4.047 3.960 0.041 0.000 0.686 144 G HA3 0.062 4.047 3.960 0.041 0.000 0.686 144 G C 0.795 175.739 174.900 0.074 0.000 1.274 144 G CA -0.210 44.986 45.100 0.160 0.000 0.849 144 G HN 0.833 nan 8.290 nan 0.000 0.595 145 I N 0.288 120.874 120.570 0.026 0.000 2.335 145 I HA -0.241 3.953 4.170 0.041 0.000 0.251 145 I C 2.781 178.889 176.117 -0.016 0.000 1.129 145 I CA 2.143 63.396 61.300 -0.079 0.000 1.402 145 I CB -0.460 37.435 38.000 -0.176 0.000 1.069 145 I HN 0.576 nan 8.210 nan 0.000 0.424 146 K N 1.000 121.413 120.400 0.021 0.000 2.026 146 K HA -0.137 4.207 4.320 0.041 0.000 0.208 146 K C 2.023 178.634 176.600 0.018 0.000 1.048 146 K CA 1.093 57.395 56.287 0.025 0.000 0.929 146 K CB -0.293 32.230 32.500 0.039 0.000 0.713 146 K HN 0.103 nan 8.250 nan 0.000 0.439 147 K N 0.516 120.929 120.400 0.022 0.000 2.155 147 K HA 0.041 4.385 4.320 0.041 0.000 0.203 147 K C 2.140 178.743 176.600 0.006 0.000 1.052 147 K CA 0.693 56.990 56.287 0.017 0.000 0.948 147 K CB -0.238 32.277 32.500 0.024 0.000 0.728 147 K HN -0.009 nan 8.250 nan 0.000 0.448 148 V N 1.605 121.518 119.914 -0.001 0.000 2.307 148 V HA -0.231 3.913 4.120 0.041 0.000 0.245 148 V C 2.417 178.503 176.094 -0.014 0.000 1.045 148 V CA 1.692 63.984 62.300 -0.014 0.000 1.024 148 V CB -0.351 31.455 31.823 -0.028 0.000 0.651 148 V HN 0.220 nan 8.190 nan 0.000 0.449 149 K N 0.379 120.776 120.400 -0.006 0.000 2.097 149 K HA -0.215 4.129 4.320 0.041 0.000 0.206 149 K C 2.202 178.803 176.600 0.002 0.000 1.049 149 K CA 1.683 57.971 56.287 0.003 0.000 0.933 149 K CB -0.415 32.092 32.500 0.011 0.000 0.717 149 K HN 0.528 nan 8.250 nan 0.000 0.442 150 Q N -0.261 119.540 119.800 0.003 0.000 2.079 150 Q HA -0.181 4.183 4.340 0.041 0.000 0.200 150 Q C 2.008 178.006 176.000 -0.003 0.000 0.974 150 Q CA 1.423 57.228 55.803 0.003 0.000 0.840 150 Q CB -0.078 28.664 28.738 0.006 0.000 0.898 150 Q HN 0.139 nan 8.270 nan 0.000 0.430 151 R N 0.447 120.942 120.500 -0.007 0.000 2.096 151 R HA -0.068 4.297 4.340 0.041 0.000 0.235 151 R C 2.122 178.408 176.300 -0.023 0.000 1.127 151 R CA 1.283 57.374 56.100 -0.014 0.000 0.968 151 R CB -0.536 29.754 30.300 -0.017 0.000 0.861 151 R HN 0.338 nan 8.270 nan 0.000 0.440 152 L N 0.103 121.310 121.223 -0.027 0.000 2.093 152 L HA -0.128 4.236 4.340 0.041 0.000 0.208 152 L C 2.334 179.192 176.870 -0.021 0.000 1.085 152 L CA 1.574 56.394 54.840 -0.034 0.000 0.755 152 L CB -0.373 41.667 42.059 -0.033 0.000 0.904 152 L HN 0.167 nan 8.230 nan 0.000 0.435 153 K N 0.104 120.498 120.400 -0.010 0.000 2.057 153 K HA -0.195 4.150 4.320 0.041 0.000 0.207 153 K C 2.006 178.602 176.600 -0.007 0.000 1.049 153 K CA 1.458 57.742 56.287 -0.004 0.000 0.931 153 K CB -0.114 32.387 32.500 0.001 0.000 0.714 153 K HN 0.332 nan 8.250 nan 0.000 0.440 154 E N 0.782 120.977 120.200 -0.008 0.000 2.118 154 E HA -0.175 4.199 4.350 0.041 0.000 0.195 154 E C 1.788 178.381 176.600 -0.012 0.000 0.992 154 E CA 0.944 57.339 56.400 -0.008 0.000 0.804 154 E CB -0.068 29.627 29.700 -0.008 0.000 0.741 154 E HN 0.251 nan 8.360 nan 0.000 0.458 155 L N -0.607 120.605 121.223 -0.019 0.000 2.551 155 L HA 0.042 4.406 4.340 0.041 0.000 0.228 155 L C 1.406 178.263 176.870 -0.022 0.000 1.153 155 L CA 0.497 55.322 54.840 -0.024 0.000 0.851 155 L CB -0.116 41.920 42.059 -0.038 0.000 0.959 155 L HN 0.330 nan 8.230 nan 0.000 0.451 156 G N 0.035 108.825 108.800 -0.016 0.000 2.132 156 G HA2 -0.261 3.723 3.960 0.041 0.000 0.234 156 G HA3 -0.261 3.723 3.960 0.041 0.000 0.234 156 G C -0.074 174.817 174.900 -0.015 0.000 0.989 156 G CA 0.130 45.222 45.100 -0.013 0.000 0.676 156 G HN 0.355 nan 8.290 nan 0.000 0.522 157 D N 0.421 120.810 120.400 -0.019 0.000 2.428 157 D HA 0.426 5.090 4.640 0.041 0.000 0.221 157 D C 1.229 177.531 176.300 0.003 0.000 1.123 157 D CA -0.517 53.474 54.000 -0.016 0.000 0.869 157 D CB 0.501 41.280 40.800 -0.035 0.000 1.032 157 D HN 0.136 nan 8.370 nan 0.000 0.506 158 K N 2.668 123.074 120.400 0.010 0.000 2.372 158 K HA 0.113 4.458 4.320 0.041 0.000 0.200 158 K C 1.097 177.718 176.600 0.034 0.000 1.022 158 K CA -0.012 56.287 56.287 0.019 0.000 1.125 158 K CB 1.157 33.666 32.500 0.014 0.000 0.855 158 K HN 0.268 nan 8.250 nan 0.000 0.524 159 V N 0.553 120.496 119.914 0.048 0.000 2.690 159 V HA -0.025 4.119 4.120 0.041 0.000 0.240 159 V C 0.747 176.916 176.094 0.124 0.000 1.078 159 V CA 0.758 63.105 62.300 0.077 0.000 1.102 159 V CB 0.009 31.880 31.823 0.080 0.000 0.800 159 V HN 0.125 nan 8.190 nan 0.000 0.479 160 T N 2.924 117.568 114.554 0.150 0.000 2.792 160 T HA -0.003 4.371 4.350 0.041 0.000 0.286 160 T C 0.239 175.058 174.700 0.199 0.000 0.970 160 T CA 0.661 62.903 62.100 0.236 0.000 1.187 160 T CB -0.332 68.642 68.868 0.177 0.000 0.915 160 T HN 0.331 nan 8.240 nan 0.000 0.529 161 N N 4.912 123.767 118.700 0.259 0.000 3.044 161 N HA 0.254 5.019 4.740 0.041 0.000 0.254 161 N C -2.634 172.990 175.510 0.190 0.000 1.253 161 N CA -2.178 50.974 53.050 0.169 0.000 0.944 161 N CB 0.740 39.290 38.487 0.106 0.000 1.217 161 N HN 0.267 nan 8.380 nan 0.000 0.498 162 P HA 0.051 nan 4.420 nan 0.000 0.276 162 P C 0.041 177.377 177.300 0.060 0.000 1.253 162 P CA -0.047 63.157 63.100 0.174 0.000 0.766 162 P CB 1.977 33.741 31.700 0.107 0.000 0.845 163 V N 4.062 123.998 119.914 0.037 0.000 3.159 163 V HA 0.181 4.325 4.120 0.041 0.000 0.234 163 V C 1.163 177.256 176.094 -0.001 0.000 1.313 163 V CA 0.864 63.173 62.300 0.015 0.000 1.271 163 V CB 0.001 31.840 31.823 0.027 0.000 1.053 163 V HN 0.435 nan 8.190 nan 0.000 0.476 164 R N -1.396 119.109 120.500 0.009 0.000 2.828 164 R HA 0.581 4.945 4.340 0.041 0.000 0.264 164 R C -1.327 174.970 176.300 -0.005 0.000 1.022 164 R CA -0.550 55.582 56.100 0.052 0.000 1.021 164 R CB 1.321 31.684 30.300 0.106 0.000 1.163 164 R HN 0.158 nan 8.270 nan 0.000 0.494 165 Y N 0.536 120.886 120.300 0.084 0.000 2.408 165 Y HA 0.109 4.682 4.550 0.038 0.000 0.324 165 Y C 0.890 176.844 175.900 0.089 0.000 1.302 165 Y CA -0.316 57.834 58.100 0.083 0.000 1.384 165 Y CB 0.719 39.219 38.460 0.068 0.000 1.367 165 Y HN 0.273 nan 8.280 nan 0.000 0.525 166 E N 1.580 121.942 120.200 0.270 0.000 2.392 166 E HA 0.041 4.415 4.350 0.041 0.000 0.264 166 E C 0.556 177.263 176.600 0.178 0.000 1.024 166 E CA 0.231 56.740 56.400 0.182 0.000 0.903 166 E CB 0.870 30.669 29.700 0.164 0.000 0.963 166 E HN 0.647 nan 8.360 nan 0.000 0.432 167 I N -1.198 119.462 120.570 0.149 0.000 3.883 167 I HA 0.104 4.298 4.170 0.041 0.000 0.326 167 I C 1.372 177.551 176.117 0.103 0.000 1.283 167 I CA -0.001 61.360 61.300 0.101 0.000 1.161 167 I CB 0.074 38.117 38.000 0.072 0.000 1.012 167 I HN 0.304 nan 8.210 nan 0.000 0.421 168 E N 1.859 122.186 120.200 0.212 0.000 2.209 168 E HA -0.191 4.183 4.350 0.041 0.000 0.196 168 E C 2.079 178.825 176.600 0.243 0.000 0.993 168 E CA 1.717 58.313 56.400 0.327 0.000 0.819 168 E CB -0.197 29.654 29.700 0.251 0.000 0.745 168 E HN 0.743 nan 8.360 nan 0.000 0.477 169 L N -1.796 119.506 121.223 0.132 0.000 2.450 169 L HA -0.042 4.323 4.340 0.041 0.000 0.224 169 L C 1.802 178.674 176.870 0.004 0.000 1.149 169 L CA 1.468 56.348 54.840 0.066 0.000 0.816 169 L CB -0.298 41.798 42.059 0.062 0.000 0.932 169 L HN 0.045 nan 8.230 nan 0.000 0.449 170 M N -1.605 117.963 119.600 -0.054 0.000 2.558 170 M HA 0.081 4.585 4.480 0.041 0.000 0.255 170 M C -0.094 176.100 176.300 -0.177 0.000 1.113 170 M CA 0.328 55.534 55.300 -0.156 0.000 1.097 170 M CB 0.083 32.536 32.600 -0.244 0.000 1.426 170 M HN 0.162 nan 8.290 nan 0.000 0.488 171 Y N 0.306 120.641 120.300 0.058 0.000 2.568 171 Y HA 0.065 4.634 4.550 0.031 0.000 0.338 171 Y C -0.227 175.722 175.900 0.083 0.000 1.245 171 Y CA -0.785 57.354 58.100 0.065 0.000 1.667 171 Y CB -1.019 37.463 38.460 0.037 0.000 1.568 171 Y HN 0.062 nan 8.280 nan 0.000 0.471 172 Y N 1.995 122.350 120.300 0.092 0.000 2.319 172 Y HA 0.452 5.025 4.550 0.038 0.000 0.328 172 Y C -0.083 175.860 175.900 0.070 0.000 1.133 172 Y CA -0.754 57.361 58.100 0.025 0.000 1.265 172 Y CB 1.110 39.552 38.460 -0.030 0.000 1.218 172 Y HN 0.327 nan 8.280 nan 0.000 0.508 173 S N 7.066 122.290 115.700 -0.792 0.000 2.594 173 S HA 0.433 4.927 4.470 0.041 0.000 0.296 173 S C -2.245 171.686 174.600 -1.116 0.000 1.124 173 S CA -1.677 56.046 58.200 -0.795 0.000 1.011 173 S CB 1.691 64.707 63.200 -0.307 0.000 1.016 173 S HN 0.579 nan 8.310 nan 0.000 0.485 174 P HA -0.105 nan 4.420 nan 0.000 0.220 174 P C 0.510 177.574 177.300 -0.394 0.000 1.144 174 P CA 1.094 63.753 63.100 -0.736 0.000 0.800 174 P CB 0.047 31.334 31.700 -0.688 0.000 0.772 175 K N -2.046 118.151 120.400 -0.339 0.000 2.374 175 K HA 0.213 4.557 4.320 0.041 0.000 0.196 175 K C 0.446 176.952 176.600 -0.158 0.000 1.023 175 K CA -0.080 56.086 56.287 -0.202 0.000 1.103 175 K CB -0.027 32.381 32.500 -0.155 0.000 0.848 175 K HN -0.133 nan 8.250 nan 0.000 0.528 176 S N 0.845 116.436 115.700 -0.182 0.000 2.526 176 S HA 0.338 4.833 4.470 0.041 0.000 0.293 176 S C 0.164 174.721 174.600 -0.072 0.000 1.092 176 S CA -0.920 57.214 58.200 -0.109 0.000 0.980 176 S CB 0.968 64.109 63.200 -0.099 0.000 1.048 176 S HN 0.268 nan 8.310 nan 0.000 0.483 177 K N 2.656 123.033 120.400 -0.038 0.000 2.404 177 K HA 0.191 4.535 4.320 0.041 0.000 0.194 177 K C -0.172 176.423 176.600 -0.008 0.000 1.023 177 K CA 0.037 56.317 56.287 -0.012 0.000 1.094 177 K CB -0.496 32.002 32.500 -0.004 0.000 0.841 177 K HN 0.401 nan 8.250 nan 0.000 0.523 178 K N 2.979 123.370 120.400 -0.015 0.000 2.436 178 K HA -0.053 4.292 4.320 0.041 0.000 0.282 178 K C -0.473 176.088 176.600 -0.064 0.000 1.044 178 K CA 0.604 56.882 56.287 -0.015 0.000 1.028 178 K CB 0.123 32.621 32.500 -0.003 0.000 0.919 178 K HN 0.182 nan 8.250 nan 0.000 0.474 179 D N 1.255 121.596 120.400 -0.098 0.000 2.746 179 D HA -0.155 4.509 4.640 0.041 0.000 0.236 179 D C -0.327 175.516 176.300 -0.761 0.000 1.129 179 D CA 1.421 55.208 54.000 -0.355 0.000 0.691 179 D CB -1.479 39.145 40.800 -0.294 0.000 1.077 179 D HN 0.711 nan 8.370 nan 0.000 0.432 180 T N -3.892 110.459 114.554 -0.338 0.000 2.907 180 T HA 0.767 5.141 4.350 0.041 0.000 0.290 180 T C -0.188 174.607 174.700 0.159 0.000 1.066 180 T CA -0.451 61.507 62.100 -0.237 0.000 1.012 180 T CB 3.304 72.132 68.868 -0.066 0.000 1.184 180 T HN 0.107 nan 8.240 nan 0.000 0.522 181 S N -0.422 115.436 115.700 0.264 0.000 2.672 181 S HA 0.766 5.260 4.470 0.041 0.000 0.271 181 S C -0.993 173.837 174.600 0.383 0.000 1.171 181 S CA -0.325 58.111 58.200 0.393 0.000 0.817 181 S CB 1.250 64.838 63.200 0.646 0.000 1.150 181 S HN 1.405 nan 8.310 nan 0.000 0.478 182 T N 0.223 114.983 114.554 0.344 0.000 2.945 182 T HA 0.623 4.997 4.350 0.041 0.000 0.286 182 T C -2.369 172.469 174.700 0.230 0.000 1.025 182 T CA -1.823 60.464 62.100 0.313 0.000 1.039 182 T CB 1.159 70.131 68.868 0.173 0.000 1.068 182 T HN 0.301 nan 8.240 nan 0.000 0.497 183 P HA -0.038 nan 4.420 nan 0.000 0.216 183 P C 1.611 178.796 177.300 -0.192 0.000 1.150 183 P CA 1.396 64.342 63.100 -0.257 0.000 0.837 183 P CB -0.208 31.341 31.700 -0.252 0.000 0.786 184 A N 0.144 122.840 122.820 -0.207 0.000 1.858 184 A HA -0.111 4.234 4.320 0.041 0.000 0.216 184 A C 2.356 179.653 177.584 -0.479 0.000 1.190 184 A CA 2.221 53.905 52.037 -0.588 0.000 0.617 184 A CB -1.650 17.176 19.000 -0.290 0.000 0.827 184 A HN 0.189 nan 8.150 nan 0.000 0.443 185 A N -1.655 121.069 122.820 -0.160 0.000 1.902 185 A HA -0.032 4.312 4.320 0.041 0.000 0.217 185 A C 2.070 179.646 177.584 -0.013 0.000 1.181 185 A CA 1.596 53.595 52.037 -0.064 0.000 0.623 185 A CB -0.677 18.348 19.000 0.041 0.000 0.818 185 A HN 0.551 nan 8.150 nan 0.000 0.443 186 F N 0.744 120.634 119.950 -0.099 0.000 2.146 186 F HA 0.036 4.587 4.527 0.041 0.000 0.298 186 F C 2.449 178.172 175.800 -0.128 0.000 1.096 186 F CA 1.404 59.365 58.000 -0.065 0.000 1.275 186 F CB -0.582 38.434 39.000 0.027 0.000 1.008 186 F HN 0.243 nan 8.300 nan 0.000 0.480 187 G N -0.188 108.606 108.800 -0.010 0.000 2.446 187 G HA2 -0.280 3.704 3.960 0.041 0.000 0.217 187 G HA3 -0.280 3.704 3.960 0.041 0.000 0.217 187 G C 1.722 176.585 174.900 -0.061 0.000 1.168 187 G CA 0.909 45.996 45.100 -0.021 0.000 0.771 187 G HN 0.291 nan 8.290 nan 0.000 0.551 188 K N -0.298 119.987 120.400 -0.192 0.000 2.097 188 K HA -0.021 4.323 4.320 0.041 0.000 0.205 188 K C 2.747 179.302 176.600 -0.075 0.000 1.050 188 K CA 1.438 57.663 56.287 -0.103 0.000 0.938 188 K CB -0.207 32.208 32.500 -0.141 0.000 0.718 188 K HN 0.193 nan 8.250 nan 0.000 0.442 189 T N 1.566 116.044 114.554 -0.127 0.000 2.777 189 T HA -0.053 4.321 4.350 0.041 0.000 0.266 189 T C 1.738 176.361 174.700 -0.129 0.000 1.040 189 T CA 0.864 62.874 62.100 -0.150 0.000 1.141 189 T CB -0.095 68.628 68.868 -0.243 0.000 0.868 189 T HN 0.101 nan 8.240 nan 0.000 0.444 190 L N 1.224 122.363 121.223 -0.140 0.000 2.046 190 L HA -0.139 4.226 4.340 0.041 0.000 0.208 190 L C 2.601 179.575 176.870 0.173 0.000 1.077 190 L CA 1.262 56.105 54.840 0.006 0.000 0.747 190 L CB -0.501 41.543 42.059 -0.025 0.000 0.896 190 L HN 0.297 nan 8.230 nan 0.000 0.432 191 N N 0.549 119.320 118.700 0.118 0.000 2.039 191 N HA -0.215 4.550 4.740 0.041 0.000 0.193 191 N C 1.727 177.281 175.510 0.075 0.000 1.044 191 N CA 1.654 54.792 53.050 0.146 0.000 0.847 191 N CB -0.025 38.524 38.487 0.104 0.000 1.030 191 N HN 0.107 nan 8.380 nan 0.000 0.422 192 K N -0.195 120.222 120.400 0.029 0.000 2.211 192 K HA -0.087 4.258 4.320 0.041 0.000 0.204 192 K C 1.989 178.587 176.600 -0.004 0.000 1.047 192 K CA 0.807 57.097 56.287 0.006 0.000 0.935 192 K CB -0.134 32.360 32.500 -0.010 0.000 0.728 192 K HN 0.306 nan 8.250 nan 0.000 0.452 193 L N -0.016 121.204 121.223 -0.007 0.000 2.127 193 L HA -0.058 4.306 4.340 0.041 0.000 0.203 193 L C 2.071 178.925 176.870 -0.027 0.000 1.080 193 L CA 0.987 55.815 54.840 -0.020 0.000 0.768 193 L CB 0.043 42.082 42.059 -0.034 0.000 0.924 193 L HN 0.113 nan 8.230 nan 0.000 0.444 194 I N -1.807 118.747 120.570 -0.026 0.000 3.366 194 I HA 0.055 4.250 4.170 0.041 0.000 0.267 194 I C 2.487 178.496 176.117 -0.179 0.000 1.149 194 I CA 0.702 61.924 61.300 -0.130 0.000 1.436 194 I CB -0.234 37.617 38.000 -0.250 0.000 1.379 194 I HN -0.012 nan 8.210 nan 0.000 0.460 195 A N 0.074 122.822 122.820 -0.121 0.000 1.898 195 A HA -0.115 4.229 4.320 0.041 0.000 0.216 195 A C 1.537 179.104 177.584 -0.029 0.000 1.181 195 A CA 1.559 53.550 52.037 -0.077 0.000 0.620 195 A CB -0.418 18.649 19.000 0.112 0.000 0.819 195 A HN 0.505 nan 8.150 nan 0.000 0.442 196 N N -0.792 117.905 118.700 -0.005 0.000 2.646 196 N HA 0.331 5.096 4.740 0.041 0.000 0.303 196 N C 0.102 175.607 175.510 -0.008 0.000 1.921 196 N CA 0.245 53.293 53.050 -0.003 0.000 0.872 196 N CB 0.444 38.938 38.487 0.012 0.000 1.327 196 N HN 0.387 nan 8.380 nan 0.000 0.492 197 G N 0.253 109.041 108.800 -0.020 0.000 3.122 197 G HA2 0.224 4.208 3.960 0.041 0.000 0.180 197 G HA3 0.224 4.208 3.960 0.041 0.000 0.180 197 G C 0.181 175.071 174.900 -0.016 0.000 1.279 197 G CA -0.385 44.705 45.100 -0.017 0.000 0.987 197 G HN 0.298 nan 8.290 nan 0.000 0.589 198 K N -0.164 120.228 120.400 -0.013 0.000 2.498 198 K HA 0.398 4.743 4.320 0.041 0.000 0.207 198 K C 0.023 176.620 176.600 -0.004 0.000 1.033 198 K CA -0.302 55.980 56.287 -0.008 0.000 1.138 198 K CB 0.032 32.530 32.500 -0.005 0.000 0.860 198 K HN 0.145 nan 8.250 nan 0.000 0.490 199 L N 2.364 123.582 121.223 -0.008 0.000 2.395 199 L HA 0.147 4.512 4.340 0.041 0.000 0.269 199 L C 0.808 177.677 176.870 -0.001 0.000 1.133 199 L CA -0.608 54.233 54.840 0.002 0.000 0.812 199 L CB 1.194 43.252 42.059 -0.001 0.000 1.125 199 L HN 0.314 nan 8.230 nan 0.000 0.452 200 S N 1.655 117.362 115.700 0.011 0.000 2.608 200 S HA 0.144 4.639 4.470 0.041 0.000 0.261 200 S C 0.861 175.450 174.600 -0.017 0.000 1.314 200 S CA -0.562 57.637 58.200 -0.001 0.000 0.992 200 S CB 1.228 64.436 63.200 0.012 0.000 0.935 200 S HN 0.601 nan 8.310 nan 0.000 0.564 201 K N 0.628 121.004 120.400 -0.039 0.000 2.026 201 K HA -0.145 4.199 4.320 0.041 0.000 0.208 201 K C 2.126 178.677 176.600 -0.083 0.000 1.048 201 K CA 1.947 58.199 56.287 -0.059 0.000 0.929 201 K CB -0.406 32.052 32.500 -0.070 0.000 0.713 201 K HN 0.658 nan 8.250 nan 0.000 0.439 202 E N 0.840 120.960 120.200 -0.135 0.000 2.049 202 E HA -0.195 4.179 4.350 0.041 0.000 0.198 202 E C 1.779 178.305 176.600 -0.124 0.000 1.007 202 E CA 1.390 57.611 56.400 -0.298 0.000 0.809 202 E CB -0.284 29.100 29.700 -0.525 0.000 0.749 202 E HN 0.215 nan 8.360 nan 0.000 0.450 203 N N 0.316 119.051 118.700 0.058 0.000 2.120 203 N HA -0.162 4.602 4.740 0.041 0.000 0.188 203 N C 1.584 177.204 175.510 0.183 0.000 1.024 203 N CA 1.150 54.340 53.050 0.233 0.000 0.852 203 N CB -0.237 38.365 38.487 0.190 0.000 1.003 203 N HN 0.119 nan 8.380 nan 0.000 0.424 204 K N 0.968 121.403 120.400 0.059 0.000 2.103 204 K HA -0.094 4.251 4.320 0.041 0.000 0.207 204 K C 1.460 178.056 176.600 -0.007 0.000 1.048 204 K CA 1.110 57.396 56.287 -0.002 0.000 0.930 204 K CB 0.206 32.678 32.500 -0.047 0.000 0.716 204 K HN -0.040 nan 8.250 nan 0.000 0.444 205 K N 0.105 120.507 120.400 0.003 0.000 2.103 205 K HA -0.127 4.217 4.320 0.041 0.000 0.204 205 K C 1.938 178.582 176.600 0.073 0.000 1.052 205 K CA 0.926 57.210 56.287 -0.006 0.000 0.945 205 K CB -0.531 31.944 32.500 -0.042 0.000 0.722 205 K HN 0.183 nan 8.250 nan 0.000 0.443 206 F N 2.226 122.168 119.950 -0.013 0.000 2.046 206 F HA -0.211 4.340 4.527 0.041 0.000 0.297 206 F C 2.079 177.908 175.800 0.049 0.000 1.123 206 F CA 1.083 59.123 58.000 0.066 0.000 1.199 206 F CB -0.679 38.439 39.000 0.197 0.000 0.972 206 F HN -0.065 nan 8.300 nan 0.000 0.474 207 L N 0.532 121.655 121.223 -0.166 0.000 2.017 207 L HA -0.173 4.192 4.340 0.041 0.000 0.208 207 L C 2.253 179.022 176.870 -0.168 0.000 1.073 207 L CA 1.836 56.519 54.840 -0.261 0.000 0.745 207 L CB -1.103 40.902 42.059 -0.090 0.000 0.894 207 L HN 0.285 nan 8.230 nan 0.000 0.432 208 L N -0.669 120.494 121.223 -0.101 0.000 2.127 208 L HA -0.223 4.141 4.340 0.041 0.000 0.211 208 L C 2.216 179.059 176.870 -0.045 0.000 1.089 208 L CA 1.209 56.013 54.840 -0.060 0.000 0.757 208 L CB -0.835 41.181 42.059 -0.072 0.000 0.899 208 L HN 0.307 nan 8.230 nan 0.000 0.434 209 D N 0.110 120.472 120.400 -0.063 0.000 2.117 209 D HA -0.137 4.528 4.640 0.041 0.000 0.198 209 D C 2.411 178.674 176.300 -0.061 0.000 0.982 209 D CA 1.096 55.070 54.000 -0.044 0.000 0.828 209 D CB -0.134 40.661 40.800 -0.008 0.000 0.967 209 D HN 0.258 nan 8.370 nan 0.000 0.464 210 L N -0.001 121.142 121.223 -0.134 0.000 2.046 210 L HA -0.149 4.215 4.340 0.041 0.000 0.208 210 L C 2.554 179.384 176.870 -0.066 0.000 1.077 210 L CA 0.964 55.723 54.840 -0.134 0.000 0.747 210 L CB -0.318 41.590 42.059 -0.251 0.000 0.896 210 L HN 0.036 nan 8.230 nan 0.000 0.432 211 M N -0.918 118.659 119.600 -0.039 0.000 2.254 211 M HA -0.166 4.339 4.480 0.041 0.000 0.265 211 M C 2.205 178.527 176.300 0.036 0.000 1.066 211 M CA 1.483 56.796 55.300 0.021 0.000 1.123 211 M CB -0.204 32.444 32.600 0.081 0.000 1.388 211 M HN 0.213 nan 8.290 nan 0.000 0.425 212 L N 0.081 121.322 121.223 0.030 0.000 2.141 212 L HA -0.161 4.203 4.340 0.041 0.000 0.209 212 L C 1.679 178.557 176.870 0.014 0.000 1.094 212 L CA 0.784 55.646 54.840 0.036 0.000 0.763 212 L CB -0.475 41.597 42.059 0.022 0.000 0.908 212 L HN 0.353 nan 8.230 nan 0.000 0.437 213 N N 0.243 118.940 118.700 -0.006 0.000 2.336 213 N HA -0.009 4.756 4.740 0.041 0.000 0.189 213 N C -0.002 175.488 175.510 -0.033 0.000 1.113 213 N CA 0.032 53.074 53.050 -0.015 0.000 0.858 213 N CB -0.319 38.159 38.487 -0.014 0.000 0.970 213 N HN 0.484 nan 8.380 nan 0.000 0.471 214 N N 0.630 119.307 118.700 -0.038 0.000 2.458 214 N HA 0.088 4.852 4.740 0.041 0.000 0.270 214 N C 0.720 176.201 175.510 -0.048 0.000 1.102 214 N CA -0.364 52.646 53.050 -0.066 0.000 0.967 214 N CB 1.001 39.447 38.487 -0.068 0.000 1.078 214 N HN -0.336 nan 8.380 nan 0.000 0.471 215 K N 1.627 121.988 120.400 -0.064 0.000 2.439 215 K HA 0.013 4.358 4.320 0.041 0.000 0.197 215 K C 0.922 177.502 176.600 -0.033 0.000 1.041 215 K CA 0.405 56.667 56.287 -0.041 0.000 0.970 215 K CB -0.253 32.222 32.500 -0.042 0.000 0.773 215 K HN 0.625 nan 8.250 nan 0.000 0.479 216 S N 0.339 116.015 115.700 -0.040 0.000 2.469 216 S HA -0.064 4.430 4.470 0.041 0.000 0.238 216 S C 1.677 176.268 174.600 -0.015 0.000 0.998 216 S CA 1.150 59.336 58.200 -0.024 0.000 0.957 216 S CB -0.034 63.154 63.200 -0.020 0.000 0.764 216 S HN 0.521 nan 8.310 nan 0.000 0.514 217 G N 0.589 109.382 108.800 -0.012 0.000 3.277 217 G HA2 0.093 4.077 3.960 0.041 0.000 0.243 217 G HA3 0.093 4.077 3.960 0.041 0.000 0.243 217 G C 0.394 175.289 174.900 -0.007 0.000 1.107 217 G CA -0.260 44.836 45.100 -0.007 0.000 0.771 217 G HN 0.258 nan 8.290 nan 0.000 0.544 218 D N 1.053 121.448 120.400 -0.008 0.000 2.265 218 D HA -0.108 4.556 4.640 0.041 0.000 0.208 218 D C 2.569 178.863 176.300 -0.009 0.000 0.977 218 D CA 1.656 55.652 54.000 -0.006 0.000 0.871 218 D CB -0.030 40.767 40.800 -0.005 0.000 0.925 218 D HN 0.455 nan 8.370 nan 0.000 0.485 219 T N -2.641 111.905 114.554 -0.013 0.000 3.122 219 T HA 0.264 4.638 4.350 0.041 0.000 0.250 219 T C 1.396 176.082 174.700 -0.025 0.000 1.067 219 T CA -0.105 61.985 62.100 -0.016 0.000 0.966 219 T CB 0.199 69.057 68.868 -0.016 0.000 1.002 219 T HN -0.004 nan 8.240 nan 0.000 0.542 220 L N -0.477 120.732 121.223 -0.024 0.000 2.665 220 L HA 0.539 4.903 4.340 0.041 0.000 0.201 220 L C 2.109 178.959 176.870 -0.033 0.000 1.805 220 L CA -0.854 53.966 54.840 -0.033 0.000 3.015 220 L CB -0.248 41.793 42.059 -0.029 0.000 2.866 220 L HN -0.091 nan 8.230 nan 0.000 0.765 221 I N 0.219 120.770 120.570 -0.032 0.000 2.194 221 I HA -0.303 3.891 4.170 0.041 0.000 0.246 221 I C 2.423 178.531 176.117 -0.015 0.000 1.093 221 I CA 1.588 62.870 61.300 -0.030 0.000 1.355 221 I CB -0.294 37.685 38.000 -0.034 0.000 1.046 221 I HN 0.434 nan 8.210 nan 0.000 0.413 222 K N 0.143 120.541 120.400 -0.004 0.000 2.211 222 K HA -0.257 4.088 4.320 0.041 0.000 0.204 222 K C 1.581 178.178 176.600 -0.005 0.000 1.047 222 K CA 1.790 58.081 56.287 0.008 0.000 0.935 222 K CB -0.227 32.281 32.500 0.013 0.000 0.728 222 K HN 0.300 nan 8.250 nan 0.000 0.452 223 D N -0.663 119.728 120.400 -0.015 0.000 2.289 223 D HA -0.046 4.618 4.640 0.041 0.000 0.207 223 D C 1.635 177.917 176.300 -0.030 0.000 0.966 223 D CA 0.871 54.859 54.000 -0.020 0.000 0.868 223 D CB 0.211 40.999 40.800 -0.020 0.000 0.943 223 D HN 0.216 nan 8.370 nan 0.000 0.514 224 G N -0.142 108.636 108.800 -0.038 0.000 2.921 224 G HA2 0.182 4.166 3.960 0.041 0.000 0.213 224 G HA3 0.182 4.166 3.960 0.041 0.000 0.213 224 G C 0.623 175.477 174.900 -0.077 0.000 1.143 224 G CA 0.442 45.511 45.100 -0.050 0.000 0.764 224 G HN 0.240 nan 8.290 nan 0.000 0.542 225 V N -1.905 117.959 119.914 -0.084 0.000 3.134 225 V HA 0.641 4.785 4.120 0.041 0.000 0.313 225 V C -2.420 173.525 176.094 -0.248 0.000 1.069 225 V CA -2.535 59.659 62.300 -0.177 0.000 1.048 225 V CB 1.089 32.858 31.823 -0.091 0.000 1.119 225 V HN -0.104 nan 8.190 nan 0.000 0.461 226 P HA 0.208 nan 4.420 nan 0.000 0.269 226 P C 0.433 177.623 177.300 -0.183 0.000 1.215 226 P CA -0.351 62.526 63.100 -0.373 0.000 0.780 226 P CB 0.428 31.771 31.700 -0.594 0.000 0.898 227 K N 1.486 121.847 120.400 -0.064 0.000 2.209 227 K HA -0.143 4.202 4.320 0.041 0.000 0.204 227 K C 1.112 177.764 176.600 0.088 0.000 1.048 227 K CA 1.281 57.576 56.287 0.013 0.000 0.940 227 K CB -0.617 31.889 32.500 0.010 0.000 0.729 227 K HN 0.381 nan 8.250 nan 0.000 0.451 228 D N -0.276 120.200 120.400 0.126 0.000 2.190 228 D HA -0.177 4.487 4.640 0.041 0.000 0.200 228 D C 0.077 176.604 176.300 0.378 0.000 0.992 228 D CA 0.969 55.118 54.000 0.248 0.000 0.854 228 D CB -0.062 40.948 40.800 0.349 0.000 0.936 228 D HN 0.061 nan 8.370 nan 0.000 0.462 229 Y N 0.719 121.040 120.300 0.034 0.000 2.309 229 Y HA 0.285 4.859 4.550 0.040 0.000 0.327 229 Y C 1.035 176.976 175.900 0.068 0.000 1.172 229 Y CA -0.625 57.507 58.100 0.052 0.000 1.280 229 Y CB 0.533 39.013 38.460 0.034 0.000 1.234 229 Y HN -0.362 nan 8.280 nan 0.000 0.512 230 K N 2.457 122.986 120.400 0.215 0.000 2.213 230 K HA 0.540 4.884 4.320 0.041 0.000 0.270 230 K C -1.281 175.469 176.600 0.250 0.000 1.002 230 K CA -0.676 55.730 56.287 0.198 0.000 0.868 230 K CB 1.617 34.212 32.500 0.159 0.000 1.093 230 K HN 0.332 nan 8.250 nan 0.000 0.454 231 V N 2.424 122.447 119.914 0.180 0.000 2.378 231 V HA 0.344 4.489 4.120 0.041 0.000 0.288 231 V C -0.351 175.831 176.094 0.146 0.000 1.016 231 V CA -0.951 61.437 62.300 0.146 0.000 0.840 231 V CB 1.370 33.248 31.823 0.091 0.000 0.994 231 V HN 0.835 nan 8.190 nan 0.000 0.431 232 A N 4.894 127.833 122.820 0.198 0.000 2.273 232 A HA 0.712 5.056 4.320 0.041 0.000 0.320 232 A C -0.200 177.484 177.584 0.166 0.000 1.358 232 A CA -0.478 51.678 52.037 0.199 0.000 0.910 232 A CB 0.156 19.339 19.000 0.306 0.000 1.159 232 A HN 0.861 nan 8.150 nan 0.000 0.526 233 D N 1.498 121.957 120.400 0.098 0.000 2.493 233 D HA 0.649 5.313 4.640 0.041 0.000 0.239 233 D C -0.952 175.386 176.300 0.064 0.000 1.049 233 D CA -0.724 53.314 54.000 0.063 0.000 1.008 233 D CB 1.782 42.597 40.800 0.025 0.000 1.398 233 D HN 0.139 nan 8.370 nan 0.000 0.513 234 K N 0.455 120.891 120.400 0.061 0.000 2.637 234 K HA 0.329 4.674 4.320 0.041 0.000 0.248 234 K C -0.954 175.681 176.600 0.059 0.000 0.971 234 K CA -0.465 55.862 56.287 0.067 0.000 0.858 234 K CB 1.404 33.963 32.500 0.098 0.000 1.170 234 K HN 0.536 nan 8.250 nan 0.000 0.443 235 S N 1.356 117.079 115.700 0.039 0.000 2.707 235 S HA 0.921 5.415 4.470 0.041 0.000 0.276 235 S C 0.265 174.881 174.600 0.026 0.000 1.179 235 S CA -0.353 57.862 58.200 0.025 0.000 0.992 235 S CB 1.535 64.737 63.200 0.004 0.000 1.030 235 S HN 0.746 nan 8.310 nan 0.000 0.554 236 G N -0.797 108.003 108.800 0.002 0.000 2.673 236 G HA2 0.555 4.539 3.960 0.041 0.000 0.292 236 G HA3 0.555 4.539 3.960 0.041 0.000 0.292 236 G C -2.118 172.752 174.900 -0.050 0.000 1.450 236 G CA -0.664 44.426 45.100 -0.016 0.000 0.837 236 G HN 0.766 nan 8.290 nan 0.000 0.505 237 Q N -0.190 119.573 119.800 -0.062 0.000 2.281 237 Q HA 0.598 4.962 4.340 0.041 0.000 0.263 237 Q C -0.461 175.488 176.000 -0.086 0.000 0.989 237 Q CA -0.696 55.062 55.803 -0.075 0.000 0.852 237 Q CB 2.137 30.834 28.738 -0.068 0.000 1.337 237 Q HN 1.036 nan 8.270 nan 0.000 0.418 238 A N 3.236 126.000 122.820 -0.092 0.000 2.246 238 A HA 0.463 4.807 4.320 0.041 0.000 0.291 238 A C 0.695 178.243 177.584 -0.060 0.000 1.103 238 A CA -0.363 51.623 52.037 -0.084 0.000 0.844 238 A CB 0.345 19.300 19.000 -0.076 0.000 1.136 238 A HN 0.925 nan 8.150 nan 0.000 0.500 239 I N -0.359 120.160 120.570 -0.084 0.000 2.500 239 I HA -0.049 4.145 4.170 0.041 0.000 0.252 239 I C 1.180 177.299 176.117 0.004 0.000 1.142 239 I CA 1.440 62.688 61.300 -0.085 0.000 1.451 239 I CB -0.165 37.697 38.000 -0.229 0.000 1.093 239 I HN 0.793 nan 8.210 nan 0.000 0.430 240 T N -3.634 110.982 114.554 0.103 0.000 2.940 240 T HA 0.371 4.746 4.350 0.041 0.000 0.288 240 T C -0.105 174.801 174.700 0.343 0.000 1.033 240 T CA -0.489 61.704 62.100 0.156 0.000 1.033 240 T CB 1.346 70.376 68.868 0.269 0.000 1.079 240 T HN 0.200 nan 8.240 nan 0.000 0.496 241 Y N -0.114 120.266 120.300 0.134 0.000 3.491 241 Y HA -0.140 4.435 4.550 0.042 0.000 0.215 241 Y C 1.451 177.418 175.900 0.111 0.000 1.219 241 Y CA 0.701 58.889 58.100 0.147 0.000 1.485 241 Y CB -2.617 35.996 38.460 0.254 0.000 1.450 241 Y HN 1.518 nan 8.280 nan 0.000 0.603 242 A N -1.213 121.693 122.820 0.142 0.000 2.715 242 A HA -0.250 4.094 4.320 0.041 0.000 0.301 242 A C 0.858 178.496 177.584 0.089 0.000 1.515 242 A CA 1.078 53.171 52.037 0.094 0.000 0.816 242 A CB -1.613 17.444 19.000 0.095 0.000 1.004 242 A HN 0.688 nan 8.150 nan 0.000 0.483 243 S N -0.231 115.513 115.700 0.074 0.000 2.465 243 S HA 0.391 4.885 4.470 0.041 0.000 0.307 243 S C 0.360 174.930 174.600 -0.050 0.000 1.187 243 S CA 0.181 58.368 58.200 -0.022 0.000 1.141 243 S CB 0.222 63.340 63.200 -0.137 0.000 1.108 243 S HN 0.689 nan 8.310 nan 0.000 0.525 244 R N 3.459 123.939 120.500 -0.034 0.000 2.513 244 R HA 0.494 4.858 4.340 0.041 0.000 0.301 244 R C -1.205 175.071 176.300 -0.040 0.000 0.968 244 R CA -0.450 55.625 56.100 -0.041 0.000 0.872 244 R CB 0.530 30.815 30.300 -0.026 0.000 1.177 244 R HN 0.456 nan 8.270 nan 0.000 0.444 245 N N 1.812 120.490 118.700 -0.037 0.000 2.405 245 N HA 0.418 5.182 4.740 0.041 0.000 0.285 245 N C -1.740 173.787 175.510 0.028 0.000 1.262 245 N CA -0.693 52.373 53.050 0.026 0.000 0.773 245 N CB 2.050 40.540 38.487 0.005 0.000 1.490 245 N HN 0.524 nan 8.380 nan 0.000 0.486 246 D N 0.128 120.555 120.400 0.046 0.000 2.977 246 D HA 0.441 5.105 4.640 0.041 0.000 0.220 246 D C -1.465 174.827 176.300 -0.014 0.000 1.267 246 D CA -0.395 53.611 54.000 0.011 0.000 0.884 246 D CB 1.672 42.460 40.800 -0.020 0.000 1.667 246 D HN 0.272 nan 8.370 nan 0.000 0.536 247 V N 0.209 120.118 119.914 -0.007 0.000 2.876 247 V HA 1.091 5.235 4.120 0.041 0.000 0.312 247 V C -0.786 175.242 176.094 -0.111 0.000 1.085 247 V CA -0.496 61.764 62.300 -0.066 0.000 0.945 247 V CB 1.169 33.018 31.823 0.042 0.000 1.017 247 V HN 0.825 nan 8.190 nan 0.000 0.428 248 A N 2.958 125.625 122.820 -0.256 0.000 2.599 248 A HA 0.904 5.248 4.320 0.041 0.000 0.290 248 A C -1.771 175.469 177.584 -0.575 0.000 1.101 248 A CA -0.562 51.313 52.037 -0.270 0.000 0.674 248 A CB 1.633 20.568 19.000 -0.108 0.000 1.277 248 A HN 0.952 nan 8.150 nan 0.000 0.419 249 F N 0.813 120.701 119.950 -0.103 0.000 2.375 249 F HA 0.530 5.080 4.527 0.040 0.000 0.361 249 F C 0.025 175.607 175.800 -0.363 0.000 1.117 249 F CA -0.480 57.367 58.000 -0.255 0.000 1.037 249 F CB 2.050 40.949 39.000 -0.170 0.000 1.192 249 F HN 0.280 nan 8.300 nan 0.000 0.452 250 V N 4.175 123.869 119.914 -0.366 0.000 2.435 250 V HA 0.298 4.442 4.120 0.041 0.000 0.290 250 V C -0.906 174.876 176.094 -0.520 0.000 1.030 250 V CA -1.019 61.111 62.300 -0.283 0.000 0.881 250 V CB 1.135 32.873 31.823 -0.143 0.000 0.983 250 V HN 0.468 nan 8.190 nan 0.000 0.445 251 Y N 5.368 125.602 120.300 -0.109 0.000 2.478 251 Y HA 0.445 5.019 4.550 0.040 0.000 0.329 251 Y C -2.283 173.380 175.900 -0.395 0.000 0.967 251 Y CA -2.761 55.229 58.100 -0.183 0.000 1.255 251 Y CB 1.285 39.686 38.460 -0.098 0.000 1.103 251 Y HN 0.498 nan 8.280 nan 0.000 0.497 252 P HA -0.039 nan 4.420 nan 0.000 0.270 252 P C -0.243 176.802 177.300 -0.425 0.000 1.223 252 P CA -0.524 61.983 63.100 -0.989 0.000 0.785 252 P CB 0.737 32.095 31.700 -0.570 0.000 0.923 253 K N 2.100 122.330 120.400 -0.284 0.000 2.412 253 K HA 0.209 4.553 4.320 0.041 0.000 0.284 253 K C 1.093 177.672 176.600 -0.035 0.000 1.046 253 K CA 0.998 57.261 56.287 -0.041 0.000 0.999 253 K CB -0.787 31.762 32.500 0.081 0.000 0.941 253 K HN 0.792 nan 8.250 nan 0.000 0.474 254 G N 2.978 111.762 108.800 -0.026 0.000 2.232 254 G HA2 -0.240 3.745 3.960 0.041 0.000 0.226 254 G HA3 -0.240 3.745 3.960 0.041 0.000 0.226 254 G C 0.017 174.906 174.900 -0.018 0.000 0.996 254 G CA 0.129 45.220 45.100 -0.015 0.000 0.626 254 G HN 0.604 nan 8.290 nan 0.000 0.509 255 Q N 0.633 120.417 119.800 -0.028 0.000 2.312 255 Q HA 0.646 5.010 4.340 0.041 0.000 0.263 255 Q C 1.362 177.389 176.000 0.045 0.000 0.995 255 Q CA 0.098 55.897 55.803 -0.008 0.000 0.853 255 Q CB 1.335 30.049 28.738 -0.040 0.000 1.300 255 Q HN 0.324 nan 8.270 nan 0.000 0.448 256 S N 1.844 117.571 115.700 0.045 0.000 2.503 256 S HA 0.082 4.576 4.470 0.041 0.000 0.217 256 S C -0.169 174.528 174.600 0.162 0.000 0.999 256 S CA -0.013 58.229 58.200 0.070 0.000 0.914 256 S CB 0.207 63.415 63.200 0.014 0.000 0.782 256 S HN 0.543 nan 8.310 nan 0.000 0.520 257 E N 2.980 123.241 120.200 0.102 0.000 2.266 257 E HA 0.445 4.819 4.350 0.041 0.000 0.277 257 E C -2.516 174.078 176.600 -0.009 0.000 1.018 257 E CA -2.382 54.061 56.400 0.070 0.000 0.840 257 E CB 0.905 30.610 29.700 0.008 0.000 1.082 257 E HN 0.212 nan 8.360 nan 0.000 0.395 258 P HA 0.295 nan 4.420 nan 0.000 0.280 258 P C -0.538 176.563 177.300 -0.332 0.000 1.272 258 P CA -0.463 62.335 63.100 -0.503 0.000 0.819 258 P CB 1.127 32.432 31.700 -0.658 0.000 1.122 259 I N 0.879 121.193 120.570 -0.427 0.000 2.330 259 I HA 0.175 4.370 4.170 0.041 0.000 0.289 259 I C 0.137 176.015 176.117 -0.397 0.000 1.001 259 I CA -1.114 59.911 61.300 -0.459 0.000 1.193 259 I CB 1.627 39.242 38.000 -0.642 0.000 1.345 259 I HN -0.014 nan 8.210 nan 0.000 0.461 260 V N 7.460 127.178 119.914 -0.327 0.000 2.470 260 V HA 0.110 4.254 4.120 0.041 0.000 0.276 260 V C -0.078 175.811 176.094 -0.341 0.000 1.040 260 V CA -0.162 61.915 62.300 -0.373 0.000 1.008 260 V CB 1.111 32.813 31.823 -0.202 0.000 0.990 260 V HN 0.380 nan 8.190 nan 0.000 0.477 261 L N 7.100 128.111 121.223 -0.352 0.000 2.376 261 L HA 0.650 5.014 4.340 0.041 0.000 0.275 261 L C -0.568 176.169 176.870 -0.223 0.000 0.987 261 L CA -0.027 54.663 54.840 -0.249 0.000 0.828 261 L CB 1.936 43.868 42.059 -0.212 0.000 1.249 261 L HN 0.401 nan 8.230 nan 0.000 0.409 262 V N 7.003 126.803 119.914 -0.190 0.000 2.350 262 V HA 0.499 4.643 4.120 0.041 0.000 0.285 262 V C -0.080 175.794 176.094 -0.367 0.000 1.014 262 V CA -0.319 61.798 62.300 -0.305 0.000 0.831 262 V CB 1.443 33.043 31.823 -0.371 0.000 1.000 262 V HN 0.595 nan 8.190 nan 0.000 0.433 263 I N 5.741 126.122 120.570 -0.316 0.000 2.382 263 I HA 0.489 4.683 4.170 0.041 0.000 0.286 263 I C -1.132 174.901 176.117 -0.140 0.000 1.002 263 I CA -0.255 60.904 61.300 -0.234 0.000 1.135 263 I CB 1.418 39.346 38.000 -0.120 0.000 1.288 263 I HN 0.351 nan 8.210 nan 0.000 0.448 264 F N 3.940 123.629 119.950 -0.434 0.000 2.467 264 F HA 0.570 5.123 4.527 0.043 0.000 0.336 264 F C 0.548 175.961 175.800 -0.645 0.000 1.123 264 F CA -1.196 56.423 58.000 -0.634 0.000 0.964 264 F CB 2.077 40.411 39.000 -1.110 0.000 1.136 264 F HN 0.346 nan 8.300 nan 0.000 0.447 265 T N 0.739 115.259 114.554 -0.056 0.000 2.906 265 T HA 0.844 5.218 4.350 0.041 0.000 0.295 265 T C -0.899 173.958 174.700 0.263 0.000 1.075 265 T CA -0.736 61.449 62.100 0.142 0.000 1.005 265 T CB 2.812 71.721 68.868 0.068 0.000 1.136 265 T HN 0.630 nan 8.240 nan 0.000 0.498 266 N N -0.302 118.615 118.700 0.362 0.000 3.020 266 N HA 0.522 5.286 4.740 0.041 0.000 0.248 266 N C -1.748 173.981 175.510 0.365 0.000 1.480 266 N CA -1.007 52.217 53.050 0.290 0.000 0.874 266 N CB 1.374 39.983 38.487 0.203 0.000 1.433 266 N HN 0.786 nan 8.380 nan 0.000 0.530 267 K N -1.102 119.514 120.400 0.359 0.000 2.349 267 K HA 0.422 4.767 4.320 0.041 0.000 0.243 267 K C -0.443 176.408 176.600 0.418 0.000 1.058 267 K CA -0.779 55.721 56.287 0.355 0.000 0.871 267 K CB 1.249 33.876 32.500 0.212 0.000 1.337 267 K HN 0.474 nan 8.250 nan 0.000 0.469 268 D N 0.389 120.998 120.400 0.349 0.000 2.317 268 D HA -0.015 4.649 4.640 0.041 0.000 0.211 268 D C -0.337 176.163 176.300 0.333 0.000 0.966 268 D CA 1.006 55.198 54.000 0.320 0.000 0.876 268 D CB 0.216 41.164 40.800 0.247 0.000 0.927 268 D HN 0.268 nan 8.370 nan 0.000 0.519 269 N N 0.664 119.492 118.700 0.214 0.000 2.321 269 N HA 0.064 4.828 4.740 0.041 0.000 0.299 269 N C 0.874 176.177 175.510 -0.346 0.000 1.048 269 N CA -0.353 52.702 53.050 0.008 0.000 0.836 269 N CB 2.607 41.091 38.487 -0.005 0.000 1.269 269 N HN -0.144 nan 8.380 nan 0.000 0.486 270 K N 0.864 120.804 120.400 -0.766 0.000 2.127 270 K HA -0.154 4.190 4.320 0.041 0.000 0.208 270 K C 1.126 177.423 176.600 -0.505 0.000 1.047 270 K CA 1.777 57.376 56.287 -1.146 0.000 0.927 270 K CB 0.090 32.194 32.500 -0.661 0.000 0.716 270 K HN 0.578 nan 8.250 nan 0.000 0.450 271 S N -0.209 115.331 115.700 -0.267 0.000 2.572 271 S HA 0.111 4.606 4.470 0.041 0.000 0.228 271 S C -0.329 174.225 174.600 -0.078 0.000 0.963 271 S CA -0.704 57.413 58.200 -0.138 0.000 0.939 271 S CB 0.092 63.238 63.200 -0.090 0.000 0.804 271 S HN 0.112 nan 8.310 nan 0.000 0.480 272 D N 3.118 123.479 120.400 -0.065 0.000 2.423 272 D HA 0.217 4.881 4.640 0.041 0.000 0.238 272 D C -0.053 176.251 176.300 0.008 0.000 1.142 272 D CA 0.512 54.511 54.000 -0.003 0.000 0.884 272 D CB 0.689 41.515 40.800 0.043 0.000 1.199 272 D HN 0.419 nan 8.370 nan 0.000 0.438 273 K N 2.560 122.970 120.400 0.017 0.000 2.138 273 K HA 0.481 4.825 4.320 0.041 0.000 0.263 273 K C -2.264 174.355 176.600 0.032 0.000 0.965 273 K CA -1.536 54.761 56.287 0.016 0.000 0.868 273 K CB 1.122 33.629 32.500 0.012 0.000 1.083 273 K HN 0.190 nan 8.250 nan 0.000 0.443 274 P HA 0.147 nan 4.420 nan 0.000 0.278 274 P C -1.174 176.138 177.300 0.019 0.000 1.258 274 P CA -0.699 62.416 63.100 0.025 0.000 0.811 274 P CB 0.567 32.272 31.700 0.007 0.000 1.063 275 N N 0.923 119.631 118.700 0.013 0.000 2.446 275 N HA 0.117 4.882 4.740 0.041 0.000 0.265 275 N C 0.107 175.577 175.510 -0.066 0.000 0.975 275 N CA -0.190 52.870 53.050 0.017 0.000 0.928 275 N CB 0.503 39.065 38.487 0.125 0.000 1.160 275 N HN 0.129 nan 8.380 nan 0.000 0.495 276 D N 1.833 122.205 120.400 -0.046 0.000 2.263 276 D HA -0.099 4.565 4.640 0.041 0.000 0.208 276 D C 1.289 177.526 176.300 -0.106 0.000 0.971 276 D CA 0.809 54.767 54.000 -0.069 0.000 0.867 276 D CB 0.467 41.244 40.800 -0.040 0.000 0.929 276 D HN 0.448 nan 8.370 nan 0.000 0.492 277 K N 0.572 120.919 120.400 -0.090 0.000 2.152 277 K HA -0.123 4.222 4.320 0.041 0.000 0.206 277 K C 1.978 178.400 176.600 -0.296 0.000 1.048 277 K CA 0.203 56.437 56.287 -0.088 0.000 0.933 277 K CB -0.522 32.028 32.500 0.083 0.000 0.721 277 K HN 0.214 nan 8.250 nan 0.000 0.447 278 L N 1.052 121.883 121.223 -0.652 0.000 2.042 278 L HA -0.155 4.209 4.340 0.041 0.000 0.210 278 L C 1.976 178.629 176.870 -0.363 0.000 1.076 278 L CA 1.598 55.898 54.840 -0.901 0.000 0.749 278 L CB -0.360 41.206 42.059 -0.821 0.000 0.893 278 L HN 0.075 nan 8.230 nan 0.000 0.432 279 I N -1.380 119.053 120.570 -0.229 0.000 2.406 279 I HA -0.195 3.999 4.170 0.041 0.000 0.249 279 I C 2.644 178.699 176.117 -0.103 0.000 1.122 279 I CA 1.184 62.404 61.300 -0.133 0.000 1.431 279 I CB -0.454 37.488 38.000 -0.096 0.000 1.087 279 I HN 0.325 nan 8.210 nan 0.000 0.424 280 S N 0.545 116.187 115.700 -0.098 0.000 2.359 280 S HA -0.224 4.270 4.470 0.041 0.000 0.224 280 S C 2.002 176.567 174.600 -0.058 0.000 1.035 280 S CA 1.629 59.790 58.200 -0.065 0.000 1.018 280 S CB -0.213 62.958 63.200 -0.049 0.000 0.876 280 S HN 0.421 nan 8.310 nan 0.000 0.448 281 E N -0.159 120.003 120.200 -0.064 0.000 2.106 281 E HA -0.080 4.294 4.350 0.041 0.000 0.192 281 E C 2.197 178.768 176.600 -0.048 0.000 0.984 281 E CA 1.493 57.873 56.400 -0.032 0.000 0.806 281 E CB -0.416 29.299 29.700 0.025 0.000 0.750 281 E HN 0.540 nan 8.360 nan 0.000 0.458 282 T N 1.241 115.751 114.554 -0.073 0.000 2.746 282 T HA -0.149 4.225 4.350 0.041 0.000 0.267 282 T C 2.023 176.687 174.700 -0.059 0.000 1.039 282 T CA 1.323 63.380 62.100 -0.072 0.000 1.142 282 T CB -0.190 68.632 68.868 -0.075 0.000 0.866 282 T HN 0.238 nan 8.240 nan 0.000 0.444 283 A N 1.700 124.486 122.820 -0.055 0.000 1.877 283 A HA -0.132 4.213 4.320 0.041 0.000 0.216 283 A C 2.210 179.774 177.584 -0.032 0.000 1.186 283 A CA 2.106 54.119 52.037 -0.040 0.000 0.620 283 A CB -0.603 18.372 19.000 -0.042 0.000 0.822 283 A HN 0.518 nan 8.150 nan 0.000 0.443 284 K N -0.328 120.045 120.400 -0.045 0.000 2.032 284 K HA -0.182 4.163 4.320 0.041 0.000 0.209 284 K C 2.340 178.913 176.600 -0.044 0.000 1.048 284 K CA 1.868 58.124 56.287 -0.052 0.000 0.927 284 K CB -0.330 32.139 32.500 -0.051 0.000 0.712 284 K HN 0.393 nan 8.250 nan 0.000 0.441 285 S N -0.208 115.462 115.700 -0.049 0.000 2.359 285 S HA -0.112 4.382 4.470 0.041 0.000 0.224 285 S C 1.903 176.469 174.600 -0.057 0.000 1.035 285 S CA 1.460 59.623 58.200 -0.061 0.000 1.018 285 S CB -0.232 62.920 63.200 -0.080 0.000 0.876 285 S HN 0.255 nan 8.310 nan 0.000 0.448 286 V N 2.237 122.130 119.914 -0.035 0.000 2.427 286 V HA -0.103 4.042 4.120 0.041 0.000 0.248 286 V C 2.492 178.643 176.094 0.094 0.000 1.051 286 V CA 1.473 63.776 62.300 0.005 0.000 1.048 286 V CB -0.550 31.296 31.823 0.038 0.000 0.666 286 V HN 0.485 nan 8.190 nan 0.000 0.456 287 M N -0.332 119.333 119.600 0.108 0.000 2.358 287 M HA -0.108 4.396 4.480 0.041 0.000 0.264 287 M C 1.991 178.373 176.300 0.135 0.000 1.064 287 M CA 1.343 56.762 55.300 0.197 0.000 1.093 287 M CB -1.073 31.590 32.600 0.106 0.000 1.401 287 M HN 0.286 nan 8.290 nan 0.000 0.440 288 K N 0.079 120.489 120.400 0.016 0.000 2.280 288 K HA -0.106 4.238 4.320 0.041 0.000 0.202 288 K C 1.594 178.137 176.600 -0.095 0.000 1.047 288 K CA 0.737 57.005 56.287 -0.031 0.000 0.942 288 K CB -0.181 32.284 32.500 -0.058 0.000 0.739 288 K HN 0.353 nan 8.250 nan 0.000 0.457 289 E N -0.077 119.997 120.200 -0.211 0.000 2.358 289 E HA 0.031 4.405 4.350 0.041 0.000 0.195 289 E C 0.463 176.679 176.600 -0.640 0.000 1.010 289 E CA 0.461 56.584 56.400 -0.461 0.000 0.856 289 E CB -0.016 29.277 29.700 -0.678 0.000 0.795 289 E HN 0.129 nan 8.360 nan 0.000 0.504 290 F N 0.000 119.943 119.950 -0.012 0.000 2.286 290 F HA 0.000 4.551 4.527 0.040 0.000 0.279 290 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 290 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574