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 3blm_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 NPVRYEIELN 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 0.000 176.543 176.600 -0.094 0.000 0.988 31 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 31 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 32 E N 2.587 122.730 120.200 -0.095 0.000 2.413 32 E HA 0.052 4.427 4.350 0.042 0.000 0.263 32 E C 0.536 177.017 176.600 -0.198 0.000 1.015 32 E CA 0.056 56.375 56.400 -0.136 0.000 0.916 32 E CB 0.566 30.209 29.700 -0.095 0.000 0.947 32 E HN 0.538 nan 8.360 nan 0.000 0.440 33 L N 3.412 124.407 121.223 -0.380 0.000 2.093 33 L HA -0.132 4.233 4.340 0.042 0.000 0.208 33 L C 1.525 178.142 176.870 -0.422 0.000 1.085 33 L CA 1.418 55.880 54.840 -0.630 0.000 0.755 33 L CB -0.689 40.574 42.059 -1.326 0.000 0.904 33 L HN 0.565 nan 8.230 nan 0.000 0.435 34 N N -0.192 118.356 118.700 -0.254 0.000 2.104 34 N HA -0.217 4.549 4.740 0.042 0.000 0.190 34 N C 1.338 176.857 175.510 0.016 0.000 1.024 34 N CA 1.633 54.711 53.050 0.045 0.000 0.853 34 N CB -0.211 38.337 38.487 0.100 0.000 1.008 34 N HN 0.362 nan 8.380 nan 0.000 0.424 35 D N 1.054 121.434 120.400 -0.033 0.000 2.117 35 D HA -0.026 4.640 4.640 0.042 0.000 0.197 35 D C 2.203 178.502 176.300 -0.002 0.000 0.987 35 D CA 0.468 54.455 54.000 -0.022 0.000 0.829 35 D CB -0.230 40.548 40.800 -0.037 0.000 0.961 35 D HN 0.198 nan 8.370 nan 0.000 0.460 36 L N 0.612 121.835 121.223 -0.000 0.000 2.093 36 L HA -0.109 4.256 4.340 0.042 0.000 0.208 36 L C 2.290 179.253 176.870 0.155 0.000 1.085 36 L CA 0.941 55.845 54.840 0.107 0.000 0.755 36 L CB -0.312 41.789 42.059 0.070 0.000 0.904 36 L HN 0.045 nan 8.230 nan 0.000 0.435 37 E N 0.384 120.645 120.200 0.101 0.000 2.085 37 E HA -0.301 4.074 4.350 0.042 0.000 0.194 37 E C 2.142 178.781 176.600 0.065 0.000 0.994 37 E CA 1.578 58.042 56.400 0.107 0.000 0.801 37 E CB -0.074 29.707 29.700 0.135 0.000 0.743 37 E HN 0.417 nan 8.360 nan 0.000 0.453 38 K N 1.710 122.134 120.400 0.040 0.000 2.025 38 K HA -0.204 4.142 4.320 0.042 0.000 0.207 38 K C 2.185 178.769 176.600 -0.026 0.000 1.049 38 K CA 1.576 57.866 56.287 0.006 0.000 0.933 38 K CB -0.079 32.421 32.500 0.001 0.000 0.714 38 K HN -0.121 nan 8.250 nan 0.000 0.438 39 K N -0.668 119.701 120.400 -0.053 0.000 2.057 39 K HA -0.176 4.170 4.320 0.042 0.000 0.207 39 K C 1.367 177.799 176.600 -0.281 0.000 1.049 39 K CA 1.609 57.782 56.287 -0.190 0.000 0.931 39 K CB -0.080 32.260 32.500 -0.266 0.000 0.714 39 K HN 0.256 nan 8.250 nan 0.000 0.440 40 Y N -0.130 120.161 120.300 -0.015 0.000 2.449 40 Y HA 0.138 4.713 4.550 0.042 0.000 0.254 40 Y C 0.181 176.074 175.900 -0.012 0.000 1.140 40 Y CA 0.076 58.170 58.100 -0.010 0.000 1.272 40 Y CB 0.401 38.858 38.460 -0.005 0.000 1.114 40 Y HN 0.200 nan 8.280 nan 0.000 0.525 41 N N 0.216 118.969 118.700 0.087 0.000 2.746 41 N HA -0.168 4.598 4.740 0.042 0.000 0.250 41 N C -0.981 174.536 175.510 0.011 0.000 1.055 41 N CA 0.662 53.728 53.050 0.027 0.000 0.699 41 N CB -1.011 37.493 38.487 0.027 0.000 0.919 41 N HN 0.387 nan 8.380 nan 0.000 0.548 42 A N 0.429 123.239 122.820 -0.015 0.000 2.532 42 A HA 0.738 5.084 4.320 0.042 0.000 0.290 42 A C -1.079 176.401 177.584 -0.173 0.000 1.143 42 A CA -0.675 51.349 52.037 -0.023 0.000 0.728 42 A CB 1.189 20.247 19.000 0.096 0.000 1.317 42 A HN 0.399 nan 8.150 nan 0.000 0.414 43 H N 0.024 119.225 119.070 0.219 0.000 2.459 43 H HA 0.572 5.153 4.556 0.042 0.000 0.332 43 H C -1.118 174.419 175.328 0.348 0.000 1.094 43 H CA -0.041 56.174 56.048 0.277 0.000 1.224 43 H CB 1.398 31.314 29.762 0.257 0.000 1.449 43 H HN 0.444 nan 8.280 nan 0.000 0.484 44 I N 1.592 122.432 120.570 0.451 0.000 2.465 44 I HA 0.339 4.535 4.170 0.042 0.000 0.291 44 I C 0.355 176.675 176.117 0.339 0.000 1.014 44 I CA -0.692 60.800 61.300 0.320 0.000 1.093 44 I CB 2.305 40.489 38.000 0.306 0.000 1.267 44 I HN 0.580 nan 8.210 nan 0.000 0.431 45 G N 5.525 114.306 108.800 -0.031 0.000 2.557 45 G HA2 0.655 4.641 3.960 0.042 0.000 0.310 45 G HA3 0.655 4.641 3.960 0.042 0.000 0.310 45 G C -1.259 173.565 174.900 -0.126 0.000 1.328 45 G CA -0.339 44.716 45.100 -0.075 0.000 0.945 45 G HN 0.328 nan 8.290 nan 0.000 0.494 46 V N 2.288 122.227 119.914 0.041 0.000 2.789 46 V HA 0.649 4.794 4.120 0.042 0.000 0.311 46 V C -1.437 174.694 176.094 0.063 0.000 1.073 46 V CA -0.844 61.455 62.300 -0.000 0.000 0.921 46 V CB 2.093 33.956 31.823 0.066 0.000 1.009 46 V HN 0.758 nan 8.190 nan 0.000 0.426 47 Y N 3.097 123.328 120.300 -0.116 0.000 2.362 47 Y HA 0.769 5.344 4.550 0.042 0.000 0.326 47 Y C -0.487 175.369 175.900 -0.074 0.000 1.083 47 Y CA -0.469 57.589 58.100 -0.071 0.000 1.073 47 Y CB 1.656 40.065 38.460 -0.086 0.000 1.211 47 Y HN 0.816 nan 8.280 nan 0.000 0.433 48 A N 5.950 128.376 122.820 -0.658 0.000 2.393 48 A HA 0.796 5.141 4.320 0.042 0.000 0.306 48 A C -2.472 174.764 177.584 -0.581 0.000 1.050 48 A CA -0.648 51.136 52.037 -0.423 0.000 0.724 48 A CB 1.540 20.501 19.000 -0.065 0.000 1.248 48 A HN 0.882 nan 8.150 nan 0.000 0.424 49 L N 1.813 122.767 121.223 -0.449 0.000 2.439 49 L HA 0.606 4.972 4.340 0.042 0.000 0.270 49 L C -1.326 175.355 176.870 -0.316 0.000 0.972 49 L CA -0.236 54.433 54.840 -0.285 0.000 0.836 49 L CB 2.031 44.038 42.059 -0.086 0.000 1.255 49 L HN 0.653 nan 8.230 nan 0.000 0.404 50 D N 2.385 122.627 120.400 -0.263 0.000 2.365 50 D HA 0.177 4.843 4.640 0.042 0.000 0.237 50 D C 1.147 177.383 176.300 -0.107 0.000 1.190 50 D CA 0.421 54.250 54.000 -0.285 0.000 0.867 50 D CB 1.468 42.148 40.800 -0.199 0.000 1.050 50 D HN 0.726 nan 8.370 nan 0.000 0.491 51 T N 1.094 115.582 114.554 -0.109 0.000 3.072 51 T HA -0.098 4.277 4.350 0.042 0.000 0.266 51 T C 1.584 176.271 174.700 -0.022 0.000 1.127 51 T CA 0.675 62.752 62.100 -0.038 0.000 1.107 51 T CB 0.050 68.910 68.868 -0.014 0.000 0.910 51 T HN 0.360 nan 8.240 nan 0.000 0.513 52 K N 1.416 121.796 120.400 -0.033 0.000 2.031 52 K HA -0.079 4.267 4.320 0.042 0.000 0.205 52 K C 2.639 179.242 176.600 0.006 0.000 1.049 52 K CA 1.607 57.887 56.287 -0.010 0.000 0.939 52 K CB -0.173 32.318 32.500 -0.014 0.000 0.717 52 K HN 0.523 nan 8.250 nan 0.000 0.438 53 S N -1.710 113.998 115.700 0.015 0.000 2.456 53 S HA 0.143 4.639 4.470 0.042 0.000 0.224 53 S C 1.426 176.048 174.600 0.037 0.000 1.035 53 S CA 0.710 58.929 58.200 0.032 0.000 0.940 53 S CB 0.577 63.810 63.200 0.054 0.000 0.799 53 S HN 0.543 nan 8.310 nan 0.000 0.508 54 G N 1.289 110.111 108.800 0.037 0.000 2.176 54 G HA2 -0.270 3.715 3.960 0.042 0.000 0.232 54 G HA3 -0.270 3.715 3.960 0.042 0.000 0.232 54 G C -0.011 174.928 174.900 0.065 0.000 0.986 54 G CA 0.191 45.319 45.100 0.046 0.000 0.643 54 G HN 0.769 nan 8.290 nan 0.000 0.522 55 K N 1.170 121.628 120.400 0.097 0.000 2.448 55 K HA 0.393 4.738 4.320 0.042 0.000 0.278 55 K C 0.021 176.721 176.600 0.167 0.000 1.009 55 K CA 0.349 56.715 56.287 0.132 0.000 0.995 55 K CB 0.193 32.809 32.500 0.194 0.000 0.917 55 K HN 0.413 nan 8.250 nan 0.000 0.481 56 E N 2.378 122.626 120.200 0.079 0.000 2.199 56 E HA 0.303 4.679 4.350 0.042 0.000 0.269 56 E C -0.986 175.595 176.600 -0.032 0.000 0.899 56 E CA -0.983 55.406 56.400 -0.018 0.000 0.772 56 E CB 2.179 31.864 29.700 -0.025 0.000 1.155 56 E HN 0.264 nan 8.360 nan 0.000 0.408 60 F N 2.975 122.955 119.950 0.049 0.000 3.055 60 F HA 0.303 4.855 4.527 0.042 0.000 0.358 60 F C -0.685 175.169 175.800 0.090 0.000 1.262 60 F CA -0.502 57.529 58.000 0.051 0.000 1.172 60 F CB 0.923 39.939 39.000 0.027 0.000 1.503 60 F HN 0.637 nan 8.300 nan 0.000 0.621 61 N N 2.766 121.250 118.700 -0.360 0.000 2.727 61 N HA -0.226 4.540 4.740 0.042 0.000 0.249 61 N C 1.116 176.660 175.510 0.056 0.000 1.048 61 N CA 1.286 54.219 53.050 -0.196 0.000 0.714 61 N CB -1.050 37.303 38.487 -0.224 0.000 0.959 61 N HN 0.694 nan 8.380 nan 0.000 0.544 62 S N -1.713 114.028 115.700 0.068 0.000 2.607 62 S HA -0.002 4.494 4.470 0.042 0.000 0.224 62 S C 0.653 175.317 174.600 0.107 0.000 0.969 62 S CA 0.423 58.696 58.200 0.122 0.000 0.927 62 S CB 0.422 63.736 63.200 0.191 0.000 0.772 62 S HN 0.145 nan 8.310 nan 0.000 0.533 63 D N 0.819 121.271 120.400 0.087 0.000 2.501 63 D HA 0.234 4.899 4.640 0.042 0.000 0.224 63 D C -0.133 176.213 176.300 0.076 0.000 1.202 63 D CA -0.015 54.027 54.000 0.071 0.000 0.829 63 D CB 0.378 41.201 40.800 0.039 0.000 1.023 63 D HN 0.482 nan 8.370 nan 0.000 0.499 64 K N 1.083 121.557 120.400 0.123 0.000 2.156 64 K HA 0.328 4.673 4.320 0.042 0.000 0.271 64 K C 0.060 176.717 176.600 0.096 0.000 0.995 64 K CA -0.581 55.731 56.287 0.041 0.000 0.890 64 K CB 1.521 34.034 32.500 0.022 0.000 1.073 64 K HN -0.219 nan 8.250 nan 0.000 0.454 65 R N 2.744 123.196 120.500 -0.079 0.000 2.490 65 R HA 0.285 4.651 4.340 0.042 0.000 0.280 65 R C -0.915 175.257 176.300 -0.214 0.000 1.077 65 R CA 0.075 56.163 56.100 -0.020 0.000 1.065 65 R CB 0.460 30.738 30.300 -0.036 0.000 1.003 65 R HN 0.414 nan 8.270 nan 0.000 0.470 66 F N -0.208 119.671 119.950 -0.118 0.000 2.631 66 F HA 0.371 4.922 4.527 0.041 0.000 0.308 66 F C -0.126 175.274 175.800 -0.666 0.000 1.097 66 F CA -0.978 56.787 58.000 -0.391 0.000 0.952 66 F CB 1.617 40.434 39.000 -0.305 0.000 1.307 66 F HN 0.487 nan 8.300 nan 0.000 0.450 67 A N 1.529 123.877 122.820 -0.786 0.000 2.454 67 A HA 0.254 4.600 4.320 0.042 0.000 0.260 67 A C 0.182 177.302 177.584 -0.774 0.000 1.106 67 A CA -0.229 51.345 52.037 -0.772 0.000 0.780 67 A CB -0.559 17.994 19.000 -0.745 0.000 1.044 67 A HN 0.943 nan 8.150 nan 0.000 0.498 68 Y N 1.966 121.915 120.300 -0.585 0.000 2.544 68 Y HA 0.377 4.952 4.550 0.041 0.000 0.286 68 Y C 1.221 176.888 175.900 -0.387 0.000 1.141 68 Y CA 0.107 57.769 58.100 -0.732 0.000 1.299 68 Y CB -0.701 37.358 38.460 -0.668 0.000 1.030 68 Y HN 1.100 nan 8.280 nan 0.000 0.543 69 A N 1.098 123.881 122.820 -0.063 0.000 5.568 69 A HA -0.404 3.942 4.320 0.042 0.000 0.322 69 A C 1.756 179.431 177.584 0.152 0.000 1.802 69 A CA 2.123 54.170 52.037 0.016 0.000 0.727 69 A CB -2.050 16.901 19.000 -0.081 0.000 1.362 69 A HN 0.556 nan 8.150 nan 0.000 0.396 70 S N 0.187 115.932 115.700 0.075 0.000 2.547 70 S HA -0.014 4.481 4.470 0.042 0.000 0.235 70 S C 1.850 176.517 174.600 0.111 0.000 0.980 70 S CA 1.867 60.122 58.200 0.092 0.000 0.941 70 S CB -0.813 62.425 63.200 0.063 0.000 0.763 70 S HN 1.469 nan 8.310 nan 0.000 0.532 71 T N 0.052 114.674 114.554 0.113 0.000 3.007 71 T HA -0.062 4.313 4.350 0.042 0.000 0.270 71 T C 1.839 176.707 174.700 0.280 0.000 1.107 71 T CA 1.142 63.343 62.100 0.169 0.000 1.118 71 T CB -0.486 68.453 68.868 0.118 0.000 0.889 71 T HN 0.456 nan 8.240 nan 0.000 0.506 72 S N 1.564 117.393 115.700 0.215 0.000 2.474 72 S HA 0.000 4.496 4.470 0.042 0.000 0.235 72 S C 1.823 176.460 174.600 0.062 0.000 0.997 72 S CA 0.322 58.570 58.200 0.080 0.000 0.949 72 S CB -0.462 62.653 63.200 -0.142 0.000 0.766 72 S HN 0.592 nan 8.310 nan 0.000 0.517 73 K N 1.604 122.060 120.400 0.094 0.000 2.211 73 K HA 0.031 4.377 4.320 0.042 0.000 0.204 73 K C 2.372 179.009 176.600 0.061 0.000 1.047 73 K CA 1.197 57.530 56.287 0.076 0.000 0.935 73 K CB -0.467 32.085 32.500 0.086 0.000 0.728 73 K HN 0.531 nan 8.250 nan 0.000 0.452 74 A N 1.136 124.004 122.820 0.079 0.000 1.897 74 A HA -0.073 4.272 4.320 0.042 0.000 0.215 74 A C 2.076 179.677 177.584 0.027 0.000 1.181 74 A CA 1.020 53.103 52.037 0.075 0.000 0.620 74 A CB -0.351 18.729 19.000 0.134 0.000 0.821 74 A HN 0.145 nan 8.150 nan 0.000 0.443 75 I N 0.084 120.637 120.570 -0.030 0.000 2.286 75 I HA -0.207 3.989 4.170 0.042 0.000 0.245 75 I C 1.979 178.060 176.117 -0.060 0.000 1.104 75 I CA 0.919 62.155 61.300 -0.107 0.000 1.397 75 I CB -0.379 37.457 38.000 -0.274 0.000 1.072 75 I HN 0.303 nan 8.210 nan 0.000 0.417 76 N N 0.593 119.272 118.700 -0.034 0.000 2.120 76 N HA -0.131 4.634 4.740 0.042 0.000 0.188 76 N C 1.999 177.519 175.510 0.018 0.000 1.024 76 N CA 1.389 54.436 53.050 -0.006 0.000 0.852 76 N CB -0.434 38.060 38.487 0.013 0.000 1.003 76 N HN 0.178 nan 8.380 nan 0.000 0.424 77 S N 0.951 116.669 115.700 0.030 0.000 2.370 77 S HA -0.068 4.427 4.470 0.042 0.000 0.226 77 S C 2.101 176.731 174.600 0.050 0.000 1.033 77 S CA 1.176 59.406 58.200 0.050 0.000 1.011 77 S CB -0.302 62.926 63.200 0.046 0.000 0.852 77 S HN 0.516 nan 8.310 nan 0.000 0.457 78 A N 1.191 124.027 122.820 0.028 0.000 1.930 78 A HA 0.004 4.349 4.320 0.042 0.000 0.217 78 A C 2.059 179.654 177.584 0.018 0.000 1.175 78 A CA 1.062 53.113 52.037 0.023 0.000 0.627 78 A CB -0.641 18.360 19.000 0.003 0.000 0.815 78 A HN 0.485 nan 8.150 nan 0.000 0.443 79 I N -0.845 119.727 120.570 0.004 0.000 2.286 79 I HA -0.215 3.981 4.170 0.042 0.000 0.248 79 I C 2.395 178.523 176.117 0.017 0.000 1.115 79 I CA 1.061 62.361 61.300 -0.000 0.000 1.392 79 I CB -0.157 37.835 38.000 -0.014 0.000 1.065 79 I HN 0.402 nan 8.210 nan 0.000 0.418 80 L N 0.692 121.933 121.223 0.030 0.000 2.072 80 L HA -0.118 4.248 4.340 0.042 0.000 0.205 80 L C 2.163 179.060 176.870 0.045 0.000 1.079 80 L CA 1.765 56.627 54.840 0.038 0.000 0.752 80 L CB -0.409 41.678 42.059 0.048 0.000 0.906 80 L HN 0.120 nan 8.230 nan 0.000 0.436 81 L N -0.623 120.638 121.223 0.064 0.000 2.456 81 L HA -0.137 4.228 4.340 0.042 0.000 0.224 81 L C 2.202 179.103 176.870 0.051 0.000 1.148 81 L CA 0.799 55.685 54.840 0.078 0.000 0.825 81 L CB -0.611 41.524 42.059 0.127 0.000 0.937 81 L HN 0.373 nan 8.230 nan 0.000 0.450 82 E N 0.197 120.417 120.200 0.033 0.000 2.358 82 E HA -0.166 4.209 4.350 0.042 0.000 0.195 82 E C 1.551 178.162 176.600 0.018 0.000 1.010 82 E CA 0.706 57.118 56.400 0.021 0.000 0.856 82 E CB 0.163 29.869 29.700 0.010 0.000 0.795 82 E HN 0.678 nan 8.360 nan 0.000 0.504 83 Q N -0.430 119.382 119.800 0.020 0.000 2.217 83 Q HA 0.211 4.577 4.340 0.042 0.000 0.217 83 Q C 0.484 176.492 176.000 0.012 0.000 0.844 83 Q CA -0.004 55.808 55.803 0.014 0.000 0.957 83 Q CB 1.036 29.782 28.738 0.013 0.000 1.127 83 Q HN -0.075 nan 8.270 nan 0.000 0.503 88 Y N 2.072 122.328 120.300 -0.072 0.000 2.139 88 Y HA -0.308 4.267 4.550 0.042 0.000 0.282 88 Y C 1.913 177.738 175.900 -0.125 0.000 1.179 88 Y CA 2.441 60.467 58.100 -0.125 0.000 1.161 88 Y CB 0.160 38.556 38.460 -0.106 0.000 0.970 88 Y HN 0.462 nan 8.280 nan 0.000 0.511 89 N N 0.259 118.914 118.700 -0.075 0.000 2.520 89 N HA -0.147 4.618 4.740 0.042 0.000 0.185 89 N C 0.780 176.182 175.510 -0.179 0.000 1.068 89 N CA 1.215 54.176 53.050 -0.149 0.000 0.911 89 N CB -0.362 38.112 38.487 -0.021 0.000 0.961 89 N HN 0.453 nan 8.380 nan 0.000 0.446 90 K N 0.315 120.619 120.400 -0.160 0.000 2.387 90 K HA 0.277 4.623 4.320 0.042 0.000 0.198 90 K C 1.405 177.906 176.600 -0.164 0.000 1.022 90 K CA -0.212 55.998 56.287 -0.129 0.000 1.128 90 K CB 0.368 32.825 32.500 -0.072 0.000 0.853 90 K HN 0.111 nan 8.250 nan 0.000 0.523 91 L N 1.538 122.597 121.223 -0.273 0.000 2.549 91 L HA -0.137 4.229 4.340 0.042 0.000 0.229 91 L C 1.620 178.363 176.870 -0.212 0.000 1.158 91 L CA 1.072 55.747 54.840 -0.274 0.000 0.842 91 L CB -0.610 41.160 42.059 -0.481 0.000 0.952 91 L HN 0.418 nan 8.230 nan 0.000 0.452 92 N N 0.159 118.743 118.700 -0.194 0.000 2.467 92 N HA -0.118 4.647 4.740 0.042 0.000 0.184 92 N C 0.896 176.357 175.510 -0.081 0.000 1.106 92 N CA -0.211 52.761 53.050 -0.130 0.000 0.892 92 N CB 0.086 38.498 38.487 -0.126 0.000 0.969 92 N HN 0.182 nan 8.380 nan 0.000 0.454 93 K N 1.621 121.976 120.400 -0.075 0.000 2.527 93 K HA -0.042 4.304 4.320 0.042 0.000 0.278 93 K C -0.796 175.786 176.600 -0.030 0.000 0.981 93 K CA 0.200 56.461 56.287 -0.044 0.000 1.009 93 K CB 0.563 33.040 32.500 -0.038 0.000 0.895 93 K HN 0.056 nan 8.250 nan 0.000 0.493 94 K N 2.655 123.049 120.400 -0.011 0.000 2.164 94 K HA 0.365 4.710 4.320 0.042 0.000 0.258 94 K C -1.067 175.545 176.600 0.020 0.000 0.951 94 K CA -0.964 55.326 56.287 0.006 0.000 0.844 94 K CB 1.937 34.452 32.500 0.025 0.000 1.099 94 K HN 0.496 nan 8.250 nan 0.000 0.435 95 V N -0.976 118.950 119.914 0.020 0.000 2.823 95 V HA 0.456 4.601 4.120 0.042 0.000 0.312 95 V C -0.814 175.320 176.094 0.067 0.000 1.072 95 V CA -0.998 61.325 62.300 0.039 0.000 0.937 95 V CB 1.551 33.382 31.823 0.013 0.000 1.013 95 V HN 0.792 nan 8.190 nan 0.000 0.430 96 H N 3.597 122.671 119.070 0.006 0.000 2.548 96 H HA 0.671 5.254 4.556 0.044 0.000 0.331 96 H C -0.740 174.597 175.328 0.015 0.000 1.093 96 H CA -0.745 55.313 56.048 0.017 0.000 1.367 96 H CB 1.127 30.897 29.762 0.013 0.000 1.455 96 H HN 0.655 nan 8.280 nan 0.000 0.519 97 I N 5.371 125.555 120.570 -0.643 0.000 2.406 97 I HA 0.180 4.375 4.170 0.042 0.000 0.290 97 I C -0.045 175.785 176.117 -0.480 0.000 0.999 97 I CA -0.752 60.324 61.300 -0.374 0.000 1.124 97 I CB 0.725 38.619 38.000 -0.177 0.000 1.289 97 I HN 0.761 nan 8.210 nan 0.000 0.441 98 N N 5.615 124.190 118.700 -0.208 0.000 2.653 98 N HA 0.353 5.118 4.740 0.042 0.000 0.294 98 N C 0.482 175.969 175.510 -0.038 0.000 1.305 98 N CA -0.707 52.293 53.050 -0.084 0.000 0.827 98 N CB 1.167 39.680 38.487 0.044 0.000 1.415 98 N HN 0.219 nan 8.380 nan 0.000 0.546 99 K N -0.530 119.865 120.400 -0.008 0.000 2.044 99 K HA -0.150 4.196 4.320 0.042 0.000 0.210 99 K C 0.279 176.875 176.600 -0.006 0.000 1.049 99 K CA 1.933 58.219 56.287 -0.003 0.000 0.927 99 K CB -0.394 32.110 32.500 0.007 0.000 0.713 99 K HN 0.555 nan 8.250 nan 0.000 0.443 100 D N 0.864 121.262 120.400 -0.004 0.000 2.309 100 D HA -0.131 4.535 4.640 0.042 0.000 0.212 100 D C 1.322 177.608 176.300 -0.024 0.000 0.968 100 D CA 0.884 54.877 54.000 -0.011 0.000 0.882 100 D CB -0.136 40.658 40.800 -0.010 0.000 0.918 100 D HN 0.219 nan 8.370 nan 0.000 0.503 101 D N 0.050 120.433 120.400 -0.028 0.000 2.194 101 D HA -0.034 4.632 4.640 0.042 0.000 0.204 101 D C 0.868 177.154 176.300 -0.024 0.000 0.964 101 D CA 0.129 54.106 54.000 -0.037 0.000 0.846 101 D CB 0.453 41.225 40.800 -0.046 0.000 0.962 101 D HN 0.178 nan 8.370 nan 0.000 0.490 102 I N 2.841 123.402 120.570 -0.014 0.000 2.662 102 I HA -0.013 4.182 4.170 0.042 0.000 0.285 102 I C 0.829 176.954 176.117 0.014 0.000 1.161 102 I CA 0.158 61.457 61.300 -0.002 0.000 1.415 102 I CB -0.117 37.882 38.000 -0.002 0.000 1.385 102 I HN -0.237 nan 8.210 nan 0.000 0.552 103 V N 3.518 123.450 119.914 0.029 0.000 3.158 103 V HA 0.900 5.045 4.120 0.042 0.000 0.315 103 V C 0.397 176.532 176.094 0.068 0.000 1.148 103 V CA -1.255 61.078 62.300 0.055 0.000 1.042 103 V CB 1.301 33.170 31.823 0.076 0.000 1.101 103 V HN 0.796 nan 8.190 nan 0.000 0.448 104 A N 0.244 123.120 122.820 0.093 0.000 2.507 104 A HA 0.406 4.752 4.320 0.042 0.000 0.235 104 A C 0.045 177.735 177.584 0.176 0.000 1.070 104 A CA 0.682 52.790 52.037 0.118 0.000 0.768 104 A CB -0.926 18.149 19.000 0.124 0.000 1.011 104 A HN 2.117 nan 8.150 nan 0.000 0.502 105 Y N 0.583 120.907 120.300 0.039 0.000 2.973 105 Y HA -0.197 4.366 4.550 0.022 0.000 0.153 105 Y C -0.036 175.892 175.900 0.047 0.000 1.748 105 Y CA 1.013 59.138 58.100 0.042 0.000 0.920 105 Y CB -1.337 37.148 38.460 0.041 0.000 1.478 105 Y HN 0.644 nan 8.280 nan 0.000 0.366 106 S N 5.240 120.762 115.700 -0.296 0.000 2.204 106 S HA 0.222 4.718 4.470 0.042 0.000 0.147 106 S C -1.533 172.897 174.600 -0.283 0.000 1.711 106 S CA -0.409 57.656 58.200 -0.225 0.000 1.274 106 S CB 1.152 64.306 63.200 -0.077 0.000 1.257 106 S HN 0.396 nan 8.310 nan 0.000 0.404 107 P HA -0.069 nan 4.420 nan 0.000 0.216 107 P C 1.127 178.296 177.300 -0.218 0.000 1.150 107 P CA 0.928 63.829 63.100 -0.332 0.000 0.837 107 P CB 0.112 31.607 31.700 -0.341 0.000 0.786 108 I N -1.213 119.223 120.570 -0.223 0.000 2.364 108 I HA -0.051 4.145 4.170 0.042 0.000 0.241 108 I C 2.423 178.551 176.117 0.019 0.000 1.082 108 I CA 0.677 61.886 61.300 -0.151 0.000 1.401 108 I CB -1.636 36.225 38.000 -0.230 0.000 1.126 108 I HN -0.104 nan 8.210 nan 0.000 0.429 109 L N 1.603 122.806 121.223 -0.033 0.000 2.261 109 L HA -0.196 4.169 4.340 0.042 0.000 0.216 109 L C 2.511 179.431 176.870 0.083 0.000 1.114 109 L CA 1.660 56.508 54.840 0.013 0.000 0.777 109 L CB -1.030 40.987 42.059 -0.070 0.000 0.910 109 L HN 0.521 nan 8.230 nan 0.000 0.440 110 E N -0.594 119.617 120.200 0.019 0.000 2.268 110 E HA -0.198 4.178 4.350 0.042 0.000 0.195 110 E C 1.371 177.980 176.600 0.016 0.000 0.995 110 E CA 0.626 57.029 56.400 0.005 0.000 0.836 110 E CB -0.075 29.609 29.700 -0.027 0.000 0.763 110 E HN 0.242 nan 8.360 nan 0.000 0.491 111 K N 0.148 120.568 120.400 0.033 0.000 2.525 111 K HA -0.019 4.326 4.320 0.042 0.000 0.192 111 K C 0.354 176.864 176.600 -0.150 0.000 1.029 111 K CA 0.524 56.768 56.287 -0.072 0.000 1.029 111 K CB -0.003 32.415 32.500 -0.136 0.000 0.814 111 K HN 0.400 nan 8.250 nan 0.000 0.503 112 Y N 0.062 120.319 120.300 -0.073 0.000 2.507 112 Y HA 0.094 4.668 4.550 0.039 0.000 0.254 112 Y C 0.514 176.356 175.900 -0.097 0.000 1.171 112 Y CA -0.533 57.520 58.100 -0.079 0.000 1.238 112 Y CB 0.707 39.116 38.460 -0.085 0.000 1.148 112 Y HN -0.345 nan 8.280 nan 0.000 0.525 113 V N 1.245 121.173 119.914 0.023 0.000 2.509 113 V HA 0.090 4.235 4.120 0.042 0.000 0.297 113 V C 1.244 177.324 176.094 -0.024 0.000 1.014 113 V CA 1.482 63.772 62.300 -0.018 0.000 1.127 113 V CB 0.015 31.831 31.823 -0.011 0.000 0.925 113 V HN 0.738 nan 8.190 nan 0.000 0.480 114 G N 4.111 112.877 108.800 -0.056 0.000 2.162 114 G HA2 -0.245 3.741 3.960 0.042 0.000 0.260 114 G HA3 -0.245 3.741 3.960 0.042 0.000 0.260 114 G C 0.065 175.036 174.900 0.118 0.000 0.976 114 G CA 0.541 45.685 45.100 0.072 0.000 0.655 114 G HN 0.639 nan 8.290 nan 0.000 0.533 115 K N 0.010 120.405 120.400 -0.009 0.000 2.352 115 K HA 0.611 4.956 4.320 0.042 0.000 0.240 115 K C -0.893 175.761 176.600 0.090 0.000 1.017 115 K CA -0.921 55.413 56.287 0.078 0.000 0.851 115 K CB 1.277 33.805 32.500 0.046 0.000 1.261 115 K HN 0.096 nan 8.250 nan 0.000 0.451 116 D N 0.912 121.420 120.400 0.179 0.000 2.228 116 D HA 0.395 5.061 4.640 0.042 0.000 0.247 116 D C -0.759 175.642 176.300 0.169 0.000 0.995 116 D CA -0.361 53.733 54.000 0.157 0.000 0.903 116 D CB 2.047 42.942 40.800 0.159 0.000 1.205 116 D HN 0.306 nan 8.370 nan 0.000 0.459 117 I N 0.163 120.760 120.570 0.045 0.000 2.730 117 I HA 0.232 4.427 4.170 0.042 0.000 0.298 117 I C 0.113 176.202 176.117 -0.046 0.000 1.089 117 I CA -0.479 60.788 61.300 -0.056 0.000 1.041 117 I CB 2.049 39.800 38.000 -0.415 0.000 1.235 117 I HN 0.389 nan 8.210 nan 0.000 0.423 118 T N 3.776 118.305 114.554 -0.041 0.000 2.868 118 T HA 0.266 4.642 4.350 0.042 0.000 0.292 118 T C 1.277 175.943 174.700 -0.057 0.000 1.028 118 T CA -0.568 61.505 62.100 -0.045 0.000 1.059 118 T CB 1.017 69.857 68.868 -0.046 0.000 0.991 118 T HN 0.587 nan 8.240 nan 0.000 0.531 119 L N 0.504 121.696 121.223 -0.051 0.000 2.191 119 L HA -0.056 4.309 4.340 0.042 0.000 0.212 119 L C 2.869 179.737 176.870 -0.003 0.000 1.103 119 L CA 1.531 56.353 54.840 -0.029 0.000 0.769 119 L CB -0.579 41.460 42.059 -0.033 0.000 0.908 119 L HN 0.838 nan 8.230 nan 0.000 0.438 120 K N 0.657 121.032 120.400 -0.041 0.000 2.001 120 K HA -0.160 4.186 4.320 0.042 0.000 0.208 120 K C 2.147 178.821 176.600 0.123 0.000 1.048 120 K CA 1.454 57.736 56.287 -0.008 0.000 0.932 120 K CB -0.139 32.269 32.500 -0.153 0.000 0.715 120 K HN 0.207 nan 8.250 nan 0.000 0.437 121 A N 0.997 123.839 122.820 0.036 0.000 1.969 121 A HA -0.066 4.279 4.320 0.042 0.000 0.218 121 A C 2.109 179.683 177.584 -0.016 0.000 1.169 121 A CA 1.098 53.147 52.037 0.020 0.000 0.635 121 A CB -0.560 18.417 19.000 -0.039 0.000 0.810 121 A HN 0.345 nan 8.150 nan 0.000 0.445 122 L N -0.573 120.628 121.223 -0.037 0.000 1.994 122 L HA -0.207 4.159 4.340 0.042 0.000 0.208 122 L C 2.490 179.385 176.870 0.042 0.000 1.071 122 L CA 1.561 56.379 54.840 -0.037 0.000 0.745 122 L CB -0.506 41.536 42.059 -0.028 0.000 0.892 122 L HN 0.389 nan 8.230 nan 0.000 0.431 123 I N -0.371 120.261 120.570 0.104 0.000 2.208 123 I HA -0.302 3.894 4.170 0.042 0.000 0.245 123 I C 2.429 178.606 176.117 0.100 0.000 1.097 123 I CA 1.375 62.756 61.300 0.134 0.000 1.363 123 I CB -0.360 37.803 38.000 0.272 0.000 1.051 123 I HN 0.306 nan 8.210 nan 0.000 0.413 124 E N 1.025 121.310 120.200 0.142 0.000 2.058 124 E HA -0.234 4.142 4.350 0.042 0.000 0.194 124 E C 2.369 179.066 176.600 0.161 0.000 0.997 124 E CA 1.412 57.888 56.400 0.126 0.000 0.801 124 E CB -0.246 29.562 29.700 0.180 0.000 0.746 124 E HN 0.543 nan 8.360 nan 0.000 0.450 125 A N 0.890 123.788 122.820 0.129 0.000 1.877 125 A HA -0.203 4.142 4.320 0.042 0.000 0.216 125 A C 2.294 179.972 177.584 0.156 0.000 1.186 125 A CA 1.793 53.912 52.037 0.137 0.000 0.620 125 A CB -0.697 18.298 19.000 -0.009 0.000 0.822 125 A HN 0.216 nan 8.150 nan 0.000 0.443 126 S N -1.168 114.593 115.700 0.102 0.000 2.356 126 S HA -0.145 4.350 4.470 0.042 0.000 0.223 126 S C 2.114 176.774 174.600 0.100 0.000 1.032 126 S CA 1.849 60.109 58.200 0.100 0.000 1.005 126 S CB -0.356 62.890 63.200 0.076 0.000 0.867 126 S HN 0.420 nan 8.310 nan 0.000 0.449 127 M N 0.455 120.097 119.600 0.069 0.000 2.160 127 M HA 0.040 4.546 4.480 0.042 0.000 0.264 127 M C 2.289 178.599 176.300 0.016 0.000 1.073 127 M CA 1.417 56.734 55.300 0.029 0.000 1.142 127 M CB -2.030 30.552 32.600 -0.030 0.000 1.358 127 M HN 0.271 nan 8.290 nan 0.000 0.422 128 T N -0.885 113.680 114.554 0.019 0.000 2.978 128 T HA -0.047 4.328 4.350 0.042 0.000 0.262 128 T C 1.155 175.733 174.700 -0.204 0.000 1.063 128 T CA 1.077 63.108 62.100 -0.115 0.000 1.140 128 T CB -0.095 68.680 68.868 -0.155 0.000 0.886 128 T HN 0.285 nan 8.240 nan 0.000 0.470 129 Y N 0.191 120.528 120.300 0.061 0.000 2.500 129 Y HA 0.443 5.016 4.550 0.039 0.000 0.246 129 Y C 1.314 177.316 175.900 0.170 0.000 1.146 129 Y CA -0.582 57.575 58.100 0.095 0.000 1.230 129 Y CB 0.522 39.007 38.460 0.040 0.000 1.214 129 Y HN -0.001 nan 8.280 nan 0.000 0.526 130 S N 1.569 117.413 115.700 0.240 0.000 3.641 130 S HA -0.226 4.269 4.470 0.042 0.000 0.346 130 S C -0.129 174.649 174.600 0.296 0.000 1.074 130 S CA 0.585 58.928 58.200 0.238 0.000 1.026 130 S CB -1.271 62.050 63.200 0.202 0.000 0.908 130 S HN 0.583 nan 8.310 nan 0.000 0.479 131 D N 0.828 121.348 120.400 0.199 0.000 2.382 131 D HA 0.081 4.746 4.640 0.042 0.000 0.259 131 D C 1.300 177.667 176.300 0.111 0.000 1.224 131 D CA -0.109 53.945 54.000 0.091 0.000 0.894 131 D CB 0.336 41.148 40.800 0.020 0.000 1.127 131 D HN 0.384 nan 8.370 nan 0.000 0.487 132 N N 2.262 121.041 118.700 0.133 0.000 2.216 132 N HA -0.104 4.662 4.740 0.042 0.000 0.183 132 N C 1.506 177.073 175.510 0.095 0.000 1.017 132 N CA 0.884 54.015 53.050 0.135 0.000 0.861 132 N CB 0.012 38.597 38.487 0.163 0.000 0.986 132 N HN 0.441 nan 8.380 nan 0.000 0.428 133 T N 1.139 115.725 114.554 0.053 0.000 2.777 133 T HA -0.036 4.340 4.350 0.042 0.000 0.266 133 T C 1.999 176.712 174.700 0.022 0.000 1.040 133 T CA 1.228 63.345 62.100 0.028 0.000 1.141 133 T CB -0.258 68.607 68.868 -0.005 0.000 0.868 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 2.113 124.939 122.820 0.010 0.000 1.908 134 A HA -0.208 4.137 4.320 0.042 0.000 0.218 134 A C 2.168 179.779 177.584 0.045 0.000 1.181 134 A CA 2.207 54.247 52.037 0.005 0.000 0.627 134 A CB -0.912 18.090 19.000 0.002 0.000 0.818 134 A HN 0.529 nan 8.150 nan 0.000 0.445 135 N N 0.145 118.891 118.700 0.077 0.000 2.142 135 N HA -0.149 4.616 4.740 0.042 0.000 0.186 135 N C 1.458 177.045 175.510 0.128 0.000 1.023 135 N CA 1.870 54.979 53.050 0.098 0.000 0.852 135 N CB -0.344 38.209 38.487 0.110 0.000 0.998 135 N HN 0.436 nan 8.380 nan 0.000 0.424 136 N N 0.485 119.278 118.700 0.154 0.000 2.120 136 N HA -0.098 4.668 4.740 0.042 0.000 0.188 136 N C 1.385 176.994 175.510 0.164 0.000 1.024 136 N CA 0.734 53.929 53.050 0.241 0.000 0.852 136 N CB -0.225 38.372 38.487 0.183 0.000 1.003 136 N HN 0.193 nan 8.380 nan 0.000 0.424 137 K N 1.064 121.511 120.400 0.080 0.000 2.097 137 K HA 0.027 4.372 4.320 0.042 0.000 0.206 137 K C 2.035 178.672 176.600 0.060 0.000 1.049 137 K CA 0.481 56.794 56.287 0.044 0.000 0.933 137 K CB -0.419 32.083 32.500 0.003 0.000 0.717 137 K HN 0.261 nan 8.250 nan 0.000 0.442 138 I N 0.469 121.080 120.570 0.068 0.000 2.286 138 I HA -0.271 3.925 4.170 0.042 0.000 0.248 138 I C 2.121 178.287 176.117 0.080 0.000 1.115 138 I CA 0.945 62.284 61.300 0.065 0.000 1.392 138 I CB -0.159 37.878 38.000 0.062 0.000 1.065 138 I HN 0.040 nan 8.210 nan 0.000 0.418 139 I N 0.228 120.871 120.570 0.122 0.000 2.252 139 I HA -0.253 3.943 4.170 0.042 0.000 0.245 139 I C 2.474 178.681 176.117 0.152 0.000 1.102 139 I CA 1.079 62.461 61.300 0.136 0.000 1.385 139 I CB -0.358 37.745 38.000 0.173 0.000 1.064 139 I HN 0.096 nan 8.210 nan 0.000 0.414 140 K N 0.670 121.174 120.400 0.174 0.000 2.032 140 K HA -0.167 4.179 4.320 0.042 0.000 0.209 140 K C 1.972 178.618 176.600 0.076 0.000 1.048 140 K CA 1.321 57.679 56.287 0.120 0.000 0.927 140 K CB -0.496 32.046 32.500 0.070 0.000 0.712 140 K HN 0.303 nan 8.250 nan 0.000 0.441 141 E N 0.722 120.959 120.200 0.062 0.000 2.118 141 E HA -0.124 4.251 4.350 0.042 0.000 0.195 141 E C 2.156 178.781 176.600 0.041 0.000 0.992 141 E CA 0.781 57.207 56.400 0.043 0.000 0.804 141 E CB -0.193 29.528 29.700 0.034 0.000 0.741 141 E HN 0.354 nan 8.360 nan 0.000 0.458 142 I N -0.575 120.024 120.570 0.048 0.000 2.394 142 I HA -0.135 4.060 4.170 0.042 0.000 0.251 142 I C 1.557 177.698 176.117 0.039 0.000 1.136 142 I CA 1.146 62.468 61.300 0.038 0.000 1.425 142 I CB 0.055 38.076 38.000 0.035 0.000 1.079 142 I HN 0.238 nan 8.210 nan 0.000 0.425 143 G N 0.231 109.064 108.800 0.055 0.000 2.200 143 G HA2 0.133 4.118 3.960 0.042 0.000 0.145 143 G HA3 0.133 4.118 3.960 0.042 0.000 0.145 143 G C 0.458 175.406 174.900 0.079 0.000 1.021 143 G CA -0.419 44.714 45.100 0.056 0.000 0.720 143 G HN 0.858 nan 8.290 nan 0.000 0.494 144 G N -0.736 108.132 108.800 0.114 0.000 2.662 144 G HA2 0.119 4.105 3.960 0.042 0.000 0.686 144 G HA3 0.119 4.105 3.960 0.042 0.000 0.686 144 G C 0.691 175.632 174.900 0.068 0.000 1.271 144 G CA -0.284 44.914 45.100 0.162 0.000 0.816 144 G HN 0.748 nan 8.290 nan 0.000 0.608 145 I N 0.579 121.159 120.570 0.017 0.000 2.194 145 I HA -0.223 3.972 4.170 0.042 0.000 0.246 145 I C 2.842 178.949 176.117 -0.016 0.000 1.093 145 I CA 2.540 63.796 61.300 -0.074 0.000 1.355 145 I CB -1.042 36.878 38.000 -0.133 0.000 1.046 145 I HN 0.692 nan 8.210 nan 0.000 0.413 146 K N 1.134 121.544 120.400 0.017 0.000 2.074 146 K HA -0.177 4.169 4.320 0.042 0.000 0.209 146 K C 1.961 178.571 176.600 0.016 0.000 1.048 146 K CA 1.226 57.526 56.287 0.022 0.000 0.926 146 K CB -0.417 32.105 32.500 0.036 0.000 0.713 146 K HN 0.215 nan 8.250 nan 0.000 0.444 147 K N 0.468 120.881 120.400 0.020 0.000 2.116 147 K HA 0.039 4.384 4.320 0.042 0.000 0.203 147 K C 2.170 178.772 176.600 0.004 0.000 1.052 147 K CA 0.786 57.082 56.287 0.015 0.000 0.952 147 K CB -0.281 32.233 32.500 0.023 0.000 0.729 147 K HN 0.002 nan 8.250 nan 0.000 0.446 148 V N 1.790 121.702 119.914 -0.002 0.000 2.295 148 V HA -0.250 3.896 4.120 0.042 0.000 0.246 148 V C 2.497 178.580 176.094 -0.018 0.000 1.049 148 V CA 1.733 64.022 62.300 -0.018 0.000 1.024 148 V CB -0.403 31.400 31.823 -0.033 0.000 0.648 148 V HN 0.331 nan 8.190 nan 0.000 0.447 149 K N -0.313 120.081 120.400 -0.009 0.000 2.103 149 K HA -0.274 4.072 4.320 0.042 0.000 0.207 149 K C 2.335 178.933 176.600 -0.002 0.000 1.048 149 K CA 1.886 58.172 56.287 -0.002 0.000 0.930 149 K CB -0.165 32.340 32.500 0.008 0.000 0.716 149 K HN 0.557 nan 8.250 nan 0.000 0.444 150 Q N 0.215 120.015 119.800 -0.000 0.000 2.084 150 Q HA -0.226 4.139 4.340 0.042 0.000 0.202 150 Q C 2.096 178.093 176.000 -0.006 0.000 0.978 150 Q CA 1.431 57.235 55.803 0.000 0.000 0.844 150 Q CB -0.026 28.714 28.738 0.004 0.000 0.898 150 Q HN 0.071 nan 8.270 nan 0.000 0.426 151 R N 0.559 121.052 120.500 -0.011 0.000 2.081 151 R HA -0.077 4.288 4.340 0.042 0.000 0.235 151 R C 2.249 178.533 176.300 -0.027 0.000 1.131 151 R CA 1.461 57.551 56.100 -0.018 0.000 0.960 151 R CB -0.708 29.580 30.300 -0.020 0.000 0.856 151 R HN 0.375 nan 8.270 nan 0.000 0.436 152 L N 0.375 121.579 121.223 -0.032 0.000 2.042 152 L HA -0.210 4.156 4.340 0.042 0.000 0.210 152 L C 2.328 179.183 176.870 -0.025 0.000 1.076 152 L CA 1.859 56.675 54.840 -0.040 0.000 0.749 152 L CB -0.513 41.521 42.059 -0.043 0.000 0.893 152 L HN 0.172 nan 8.230 nan 0.000 0.432 153 K N 0.280 120.673 120.400 -0.013 0.000 2.026 153 K HA -0.189 4.157 4.320 0.042 0.000 0.208 153 K C 1.961 178.555 176.600 -0.009 0.000 1.048 153 K CA 1.630 57.912 56.287 -0.007 0.000 0.929 153 K CB -0.266 32.233 32.500 -0.001 0.000 0.713 153 K HN 0.418 nan 8.250 nan 0.000 0.439 154 E N 1.027 121.220 120.200 -0.010 0.000 2.160 154 E HA -0.179 4.197 4.350 0.042 0.000 0.195 154 E C 1.884 178.476 176.600 -0.013 0.000 0.991 154 E CA 0.942 57.336 56.400 -0.010 0.000 0.810 154 E CB -0.208 29.487 29.700 -0.009 0.000 0.742 154 E HN 0.301 nan 8.360 nan 0.000 0.466 155 L N -0.366 120.844 121.223 -0.020 0.000 2.552 155 L HA 0.082 4.447 4.340 0.042 0.000 0.227 155 L C 1.432 178.288 176.870 -0.024 0.000 1.146 155 L CA 0.496 55.321 54.840 -0.025 0.000 0.858 155 L CB -0.114 41.922 42.059 -0.039 0.000 0.969 155 L HN 0.322 nan 8.230 nan 0.000 0.451 156 G N 0.211 108.999 108.800 -0.019 0.000 2.131 156 G HA2 -0.255 3.730 3.960 0.042 0.000 0.223 156 G HA3 -0.255 3.730 3.960 0.042 0.000 0.223 156 G C -0.122 174.766 174.900 -0.020 0.000 0.990 156 G CA 0.115 45.206 45.100 -0.016 0.000 0.671 156 G HN 0.361 nan 8.290 nan 0.000 0.521 157 D N 0.364 120.750 120.400 -0.024 0.000 2.428 157 D HA 0.462 5.128 4.640 0.042 0.000 0.221 157 D C 1.213 177.512 176.300 -0.003 0.000 1.123 157 D CA -0.622 53.365 54.000 -0.022 0.000 0.869 157 D CB 0.549 41.323 40.800 -0.043 0.000 1.032 157 D HN 0.072 nan 8.370 nan 0.000 0.506 158 K N 2.780 123.183 120.400 0.006 0.000 2.387 158 K HA 0.123 4.468 4.320 0.042 0.000 0.198 158 K C 1.043 177.662 176.600 0.033 0.000 1.022 158 K CA -0.016 56.280 56.287 0.016 0.000 1.128 158 K CB 0.968 33.475 32.500 0.012 0.000 0.853 158 K HN 0.277 nan 8.250 nan 0.000 0.523 159 V N 0.446 120.388 119.914 0.047 0.000 2.627 159 V HA -0.018 4.127 4.120 0.042 0.000 0.239 159 V C 0.670 176.837 176.094 0.123 0.000 1.077 159 V CA 0.678 63.024 62.300 0.076 0.000 1.103 159 V CB -0.093 31.777 31.823 0.078 0.000 0.802 159 V HN 0.117 nan 8.190 nan 0.000 0.482 160 T N 3.108 117.754 114.554 0.152 0.000 2.822 160 T HA -0.013 4.362 4.350 0.042 0.000 0.288 160 T C 0.182 175.006 174.700 0.206 0.000 0.991 160 T CA 0.789 63.036 62.100 0.245 0.000 1.176 160 T CB -0.344 68.615 68.868 0.152 0.000 0.951 160 T HN 0.398 nan 8.240 nan 0.000 0.526 161 N N 4.578 123.439 118.700 0.267 0.000 2.804 161 N HA 0.289 5.055 4.740 0.042 0.000 0.251 161 N C -2.826 172.791 175.510 0.177 0.000 1.250 161 N CA -2.150 50.996 53.050 0.160 0.000 0.820 161 N CB 0.920 39.469 38.487 0.103 0.000 1.156 161 N HN 0.210 nan 8.380 nan 0.000 0.512 162 P HA 0.073 nan 4.420 nan 0.000 0.276 162 P C 0.044 177.378 177.300 0.056 0.000 1.243 162 P CA -0.100 63.097 63.100 0.162 0.000 0.768 162 P CB 1.888 33.649 31.700 0.101 0.000 0.856 163 V N 3.797 123.731 119.914 0.033 0.000 3.103 163 V HA 0.194 4.340 4.120 0.042 0.000 0.229 163 V C 1.118 177.209 176.094 -0.005 0.000 1.304 163 V CA 0.836 63.145 62.300 0.014 0.000 1.298 163 V CB -0.108 31.731 31.823 0.027 0.000 1.093 163 V HN 0.415 nan 8.190 nan 0.000 0.489 164 R N -1.433 119.070 120.500 0.004 0.000 2.856 164 R HA 0.582 4.948 4.340 0.042 0.000 0.258 164 R C -1.280 174.999 176.300 -0.035 0.000 1.066 164 R CA -0.543 55.583 56.100 0.043 0.000 1.045 164 R CB 1.300 31.664 30.300 0.105 0.000 1.178 164 R HN 0.167 nan 8.270 nan 0.000 0.499 165 Y N 0.531 120.885 120.300 0.089 0.000 2.418 165 Y HA 0.116 4.690 4.550 0.040 0.000 0.327 165 Y C 0.872 176.830 175.900 0.096 0.000 1.309 165 Y CA -0.326 57.827 58.100 0.089 0.000 1.423 165 Y CB 0.739 39.243 38.460 0.072 0.000 1.423 165 Y HN 0.291 nan 8.280 nan 0.000 0.532 166 E N 1.558 121.921 120.200 0.272 0.000 2.383 166 E HA 0.048 4.424 4.350 0.042 0.000 0.264 166 E C 0.625 177.338 176.600 0.188 0.000 1.050 166 E CA 0.203 56.717 56.400 0.189 0.000 0.896 166 E CB 0.941 30.741 29.700 0.167 0.000 0.982 166 E HN 0.652 nan 8.360 nan 0.000 0.424 167 I N -1.271 119.396 120.570 0.162 0.000 3.883 167 I HA 0.064 4.259 4.170 0.042 0.000 0.326 167 I C 1.233 177.430 176.117 0.134 0.000 1.283 167 I CA 0.077 61.449 61.300 0.121 0.000 1.161 167 I CB 0.020 38.073 38.000 0.089 0.000 1.012 167 I HN 0.293 nan 8.210 nan 0.000 0.421 168 E N 1.962 122.302 120.200 0.234 0.000 2.204 168 E HA -0.184 4.191 4.350 0.042 0.000 0.195 168 E C 2.120 178.866 176.600 0.243 0.000 0.990 168 E CA 1.589 58.202 56.400 0.356 0.000 0.821 168 E CB -0.232 29.629 29.700 0.269 0.000 0.750 168 E HN 0.695 nan 8.360 nan 0.000 0.477 169 L N -0.042 121.263 121.223 0.136 0.000 2.265 169 L HA -0.111 4.254 4.340 0.042 0.000 0.215 169 L C 1.284 178.157 176.870 0.005 0.000 1.117 169 L CA 1.546 56.428 54.840 0.069 0.000 0.782 169 L CB -0.513 41.592 42.059 0.076 0.000 0.914 169 L HN -0.026 nan 8.230 nan 0.000 0.441 170 N N -0.769 117.901 118.700 -0.051 0.000 2.512 170 N HA -0.108 4.657 4.740 0.042 0.000 0.183 170 N C -0.153 175.243 175.510 -0.190 0.000 1.073 170 N CA 0.649 53.606 53.050 -0.155 0.000 0.911 170 N CB -0.236 38.113 38.487 -0.231 0.000 0.964 170 N HN 0.477 nan 8.380 nan 0.000 0.447 171 Y N 0.973 121.312 120.300 0.065 0.000 2.636 171 Y HA 0.108 4.677 4.550 0.033 0.000 0.334 171 Y C 0.055 176.016 175.900 0.101 0.000 1.286 171 Y CA -0.828 57.318 58.100 0.076 0.000 1.688 171 Y CB -0.943 37.545 38.460 0.045 0.000 1.662 171 Y HN 0.044 nan 8.280 nan 0.000 0.465 172 Y N 1.240 121.588 120.300 0.080 0.000 2.359 172 Y HA 0.408 4.982 4.550 0.040 0.000 0.330 172 Y C 0.109 176.058 175.900 0.082 0.000 1.143 172 Y CA -0.116 57.998 58.100 0.022 0.000 1.318 172 Y CB 0.872 39.318 38.460 -0.023 0.000 1.234 172 Y HN 0.292 nan 8.280 nan 0.000 0.522 173 S N 7.075 122.399 115.700 -0.627 0.000 2.647 173 S HA 0.374 4.870 4.470 0.042 0.000 0.300 173 S C -2.110 171.855 174.600 -1.058 0.000 1.129 173 S CA -1.736 56.036 58.200 -0.713 0.000 1.029 173 S CB 1.518 64.547 63.200 -0.284 0.000 1.007 173 S HN 0.639 nan 8.310 nan 0.000 0.484 174 P HA -0.093 nan 4.420 nan 0.000 0.221 174 P C 0.557 177.615 177.300 -0.403 0.000 1.145 174 P CA 0.980 63.603 63.100 -0.795 0.000 0.795 174 P CB 0.003 31.266 31.700 -0.728 0.000 0.775 175 K N -1.627 118.568 120.400 -0.342 0.000 2.458 175 K HA 0.190 4.536 4.320 0.042 0.000 0.194 175 K C 0.473 176.982 176.600 -0.152 0.000 1.024 175 K CA -0.074 56.094 56.287 -0.197 0.000 1.108 175 K CB -0.199 32.210 32.500 -0.153 0.000 0.846 175 K HN -0.087 nan 8.250 nan 0.000 0.518 176 S N 0.710 116.310 115.700 -0.167 0.000 2.548 176 S HA 0.353 4.849 4.470 0.042 0.000 0.286 176 S C 0.199 174.768 174.600 -0.052 0.000 1.098 176 S CA -0.923 57.222 58.200 -0.091 0.000 0.930 176 S CB 1.041 64.195 63.200 -0.076 0.000 1.070 176 S HN 0.253 nan 8.310 nan 0.000 0.480 177 K N 2.663 123.047 120.400 -0.027 0.000 2.426 177 K HA 0.180 4.525 4.320 0.042 0.000 0.193 177 K C -0.174 176.425 176.600 -0.003 0.000 1.028 177 K CA 0.162 56.445 56.287 -0.006 0.000 1.047 177 K CB -0.538 31.962 32.500 -0.001 0.000 0.821 177 K HN 0.444 nan 8.250 nan 0.000 0.513 178 K N 2.858 123.254 120.400 -0.006 0.000 2.447 178 K HA -0.048 4.297 4.320 0.042 0.000 0.281 178 K C -0.384 176.179 176.600 -0.062 0.000 1.031 178 K CA 0.681 56.963 56.287 -0.009 0.000 1.019 178 K CB 0.162 32.666 32.500 0.007 0.000 0.918 178 K HN 0.184 nan 8.250 nan 0.000 0.476 179 D N 0.967 121.308 120.400 -0.100 0.000 2.800 179 D HA -0.161 4.505 4.640 0.042 0.000 0.232 179 D C -0.246 175.567 176.300 -0.811 0.000 1.137 179 D CA 1.430 55.214 54.000 -0.360 0.000 0.718 179 D CB -1.481 39.149 40.800 -0.283 0.000 1.084 179 D HN 0.724 nan 8.370 nan 0.000 0.432 180 T N -4.047 110.300 114.554 -0.345 0.000 2.926 180 T HA 0.739 5.115 4.350 0.042 0.000 0.289 180 T C -0.104 174.686 174.700 0.150 0.000 1.054 180 T CA -0.503 61.435 62.100 -0.271 0.000 1.015 180 T CB 3.294 72.105 68.868 -0.096 0.000 1.167 180 T HN 0.048 nan 8.240 nan 0.000 0.526 181 S N -0.623 115.241 115.700 0.274 0.000 2.776 181 S HA 0.818 5.313 4.470 0.042 0.000 0.292 181 S C -0.928 173.924 174.600 0.419 0.000 1.187 181 S CA -0.346 58.111 58.200 0.429 0.000 0.834 181 S CB 1.331 64.964 63.200 0.722 0.000 1.199 181 S HN 1.357 nan 8.310 nan 0.000 0.514 182 T N -0.058 114.729 114.554 0.389 0.000 2.932 182 T HA 0.616 4.992 4.350 0.042 0.000 0.289 182 T C -2.355 172.501 174.700 0.261 0.000 1.039 182 T CA -1.839 60.474 62.100 0.355 0.000 1.024 182 T CB 1.191 70.175 68.868 0.194 0.000 1.090 182 T HN 0.282 nan 8.240 nan 0.000 0.496 183 P HA -0.117 nan 4.420 nan 0.000 0.216 183 P C 1.635 178.863 177.300 -0.120 0.000 1.153 183 P CA 1.818 64.778 63.100 -0.235 0.000 0.858 183 P CB -0.253 31.319 31.700 -0.214 0.000 0.789 184 A N 0.029 122.779 122.820 -0.117 0.000 1.858 184 A HA -0.118 4.227 4.320 0.042 0.000 0.216 184 A C 2.399 179.744 177.584 -0.399 0.000 1.190 184 A CA 2.396 54.170 52.037 -0.438 0.000 0.617 184 A CB -1.685 17.184 19.000 -0.219 0.000 0.827 184 A HN 0.197 nan 8.150 nan 0.000 0.443 185 A N -1.632 121.116 122.820 -0.119 0.000 1.908 185 A HA -0.066 4.279 4.320 0.042 0.000 0.218 185 A C 2.080 179.661 177.584 -0.005 0.000 1.181 185 A CA 1.660 53.671 52.037 -0.043 0.000 0.627 185 A CB -0.709 18.321 19.000 0.049 0.000 0.818 185 A HN 0.553 nan 8.150 nan 0.000 0.445 186 F N 0.607 120.509 119.950 -0.080 0.000 2.113 186 F HA 0.007 4.560 4.527 0.042 0.000 0.297 186 F C 2.477 178.202 175.800 -0.126 0.000 1.103 186 F CA 1.628 59.597 58.000 -0.051 0.000 1.248 186 F CB -0.548 38.493 39.000 0.068 0.000 0.999 186 F HN 0.248 nan 8.300 nan 0.000 0.475 187 G N -0.585 108.212 108.800 -0.005 0.000 2.408 187 G HA2 -0.240 3.745 3.960 0.042 0.000 0.217 187 G HA3 -0.240 3.745 3.960 0.042 0.000 0.217 187 G C 1.675 176.515 174.900 -0.099 0.000 1.150 187 G CA 0.714 45.798 45.100 -0.027 0.000 0.776 187 G HN 0.250 nan 8.290 nan 0.000 0.542 188 K N -0.108 120.145 120.400 -0.246 0.000 2.097 188 K HA -0.017 4.328 4.320 0.042 0.000 0.206 188 K C 2.769 179.317 176.600 -0.086 0.000 1.049 188 K CA 1.524 57.724 56.287 -0.145 0.000 0.933 188 K CB -0.294 32.096 32.500 -0.183 0.000 0.717 188 K HN 0.185 nan 8.250 nan 0.000 0.442 189 T N 1.386 115.865 114.554 -0.126 0.000 2.708 189 T HA -0.106 4.269 4.350 0.042 0.000 0.266 189 T C 1.700 176.332 174.700 -0.113 0.000 1.037 189 T CA 1.122 63.135 62.100 -0.145 0.000 1.146 189 T CB -0.195 68.526 68.868 -0.244 0.000 0.865 189 T HN 0.092 nan 8.240 nan 0.000 0.435 190 L N 1.151 122.307 121.223 -0.111 0.000 2.046 190 L HA -0.154 4.211 4.340 0.042 0.000 0.208 190 L C 2.634 179.609 176.870 0.176 0.000 1.077 190 L CA 1.346 56.206 54.840 0.033 0.000 0.747 190 L CB -0.630 41.425 42.059 -0.006 0.000 0.896 190 L HN 0.290 nan 8.230 nan 0.000 0.432 191 N N 0.660 119.432 118.700 0.119 0.000 2.018 191 N HA -0.233 4.533 4.740 0.042 0.000 0.196 191 N C 1.742 177.303 175.510 0.085 0.000 1.043 191 N CA 1.792 54.928 53.050 0.142 0.000 0.856 191 N CB -0.024 38.518 38.487 0.092 0.000 1.042 191 N HN 0.165 nan 8.380 nan 0.000 0.423 192 K N -0.377 120.044 120.400 0.034 0.000 2.148 192 K HA -0.024 4.322 4.320 0.042 0.000 0.204 192 K C 2.041 178.643 176.600 0.003 0.000 1.050 192 K CA 0.871 57.164 56.287 0.010 0.000 0.942 192 K CB -0.083 32.411 32.500 -0.010 0.000 0.724 192 K HN 0.246 nan 8.250 nan 0.000 0.446 193 L N 0.007 121.232 121.223 0.003 0.000 2.068 193 L HA -0.079 4.286 4.340 0.042 0.000 0.204 193 L C 2.063 178.927 176.870 -0.009 0.000 1.076 193 L CA 1.123 55.959 54.840 -0.008 0.000 0.753 193 L CB -0.063 41.984 42.059 -0.021 0.000 0.910 193 L HN 0.125 nan 8.230 nan 0.000 0.439 194 I N -1.486 119.086 120.570 0.004 0.000 3.136 194 I HA 0.062 4.257 4.170 0.042 0.000 0.262 194 I C 2.515 178.553 176.117 -0.132 0.000 1.132 194 I CA 0.718 61.961 61.300 -0.095 0.000 1.450 194 I CB -0.297 37.575 38.000 -0.213 0.000 1.315 194 I HN -0.018 nan 8.210 nan 0.000 0.460 195 A N -0.019 122.778 122.820 -0.039 0.000 1.969 195 A HA -0.091 4.254 4.320 0.042 0.000 0.218 195 A C 1.388 178.971 177.584 -0.003 0.000 1.169 195 A CA 1.453 53.482 52.037 -0.015 0.000 0.635 195 A CB -0.383 18.702 19.000 0.142 0.000 0.810 195 A HN 0.523 nan 8.150 nan 0.000 0.445 196 N N -1.029 117.677 118.700 0.011 0.000 2.697 196 N HA 0.353 5.119 4.740 0.042 0.000 0.253 196 N C -0.054 175.456 175.510 0.001 0.000 1.604 196 N CA 0.310 53.363 53.050 0.005 0.000 0.772 196 N CB 0.411 38.908 38.487 0.017 0.000 1.267 196 N HN 0.353 nan 8.380 nan 0.000 0.510 197 G N 0.425 109.219 108.800 -0.010 0.000 3.247 197 G HA2 0.233 4.218 3.960 0.042 0.000 0.199 197 G HA3 0.233 4.218 3.960 0.042 0.000 0.199 197 G C 0.218 175.112 174.900 -0.010 0.000 1.172 197 G CA -0.301 44.793 45.100 -0.009 0.000 0.844 197 G HN 0.227 nan 8.290 nan 0.000 0.619 198 K N 0.335 120.730 120.400 -0.008 0.000 2.397 198 K HA 0.305 4.650 4.320 0.042 0.000 0.202 198 K C 0.386 176.984 176.600 -0.003 0.000 1.022 198 K CA -0.252 56.032 56.287 -0.005 0.000 1.141 198 K CB 0.177 32.675 32.500 -0.002 0.000 0.857 198 K HN 0.241 nan 8.250 nan 0.000 0.514 199 L N 2.827 124.046 121.223 -0.006 0.000 2.467 199 L HA 0.039 4.404 4.340 0.042 0.000 0.270 199 L C 1.007 177.875 176.870 -0.003 0.000 1.205 199 L CA -0.198 54.643 54.840 0.001 0.000 0.828 199 L CB 0.642 42.699 42.059 -0.003 0.000 1.101 199 L HN 0.214 nan 8.230 nan 0.000 0.479 200 S N 1.200 116.904 115.700 0.007 0.000 2.608 200 S HA 0.066 4.561 4.470 0.042 0.000 0.261 200 S C 0.822 175.407 174.600 -0.026 0.000 1.314 200 S CA -0.568 57.628 58.200 -0.006 0.000 0.992 200 S CB 1.215 64.418 63.200 0.004 0.000 0.935 200 S HN 0.650 nan 8.310 nan 0.000 0.564 201 K N 0.552 120.925 120.400 -0.045 0.000 2.057 201 K HA -0.126 4.219 4.320 0.042 0.000 0.207 201 K C 1.738 178.277 176.600 -0.101 0.000 1.049 201 K CA 1.745 57.992 56.287 -0.067 0.000 0.931 201 K CB -0.315 32.144 32.500 -0.069 0.000 0.714 201 K HN 0.674 nan 8.250 nan 0.000 0.440 202 E N 0.382 120.496 120.200 -0.144 0.000 2.047 202 E HA -0.120 4.255 4.350 0.042 0.000 0.191 202 E C 1.743 178.217 176.600 -0.210 0.000 0.987 202 E CA 1.184 57.398 56.400 -0.309 0.000 0.799 202 E CB -0.399 28.960 29.700 -0.569 0.000 0.752 202 E HN 0.283 nan 8.360 nan 0.000 0.449 203 N N 0.530 119.209 118.700 -0.036 0.000 2.142 203 N HA -0.117 4.649 4.740 0.042 0.000 0.186 203 N C 1.550 177.141 175.510 0.134 0.000 1.023 203 N CA 1.049 54.191 53.050 0.154 0.000 0.852 203 N CB -0.159 38.417 38.487 0.148 0.000 0.998 203 N HN 0.095 nan 8.380 nan 0.000 0.424 204 K N 0.964 121.378 120.400 0.024 0.000 2.009 204 K HA -0.101 4.244 4.320 0.042 0.000 0.210 204 K C 1.595 178.170 176.600 -0.041 0.000 1.049 204 K CA 1.232 57.500 56.287 -0.031 0.000 0.929 204 K CB 0.159 32.617 32.500 -0.069 0.000 0.714 204 K HN -0.076 nan 8.250 nan 0.000 0.440 205 K N 0.317 120.689 120.400 -0.048 0.000 2.032 205 K HA -0.178 4.167 4.320 0.042 0.000 0.209 205 K C 1.975 178.581 176.600 0.011 0.000 1.048 205 K CA 1.352 57.606 56.287 -0.054 0.000 0.927 205 K CB -0.853 31.597 32.500 -0.083 0.000 0.712 205 K HN 0.198 nan 8.250 nan 0.000 0.441 206 F N 2.020 121.914 119.950 -0.094 0.000 2.025 206 F HA -0.257 4.295 4.527 0.042 0.000 0.297 206 F C 2.123 177.927 175.800 0.008 0.000 1.132 206 F CA 1.381 59.373 58.000 -0.014 0.000 1.191 206 F CB -0.785 38.262 39.000 0.078 0.000 0.963 206 F HN -0.019 nan 8.300 nan 0.000 0.481 207 L N 0.499 121.606 121.223 -0.193 0.000 2.012 207 L HA -0.201 4.164 4.340 0.042 0.000 0.210 207 L C 2.228 178.983 176.870 -0.192 0.000 1.073 207 L CA 1.854 56.527 54.840 -0.277 0.000 0.748 207 L CB -1.040 40.968 42.059 -0.084 0.000 0.891 207 L HN 0.332 nan 8.230 nan 0.000 0.431 208 L N -0.929 120.216 121.223 -0.131 0.000 2.093 208 L HA -0.194 4.172 4.340 0.042 0.000 0.208 208 L C 2.214 179.033 176.870 -0.084 0.000 1.085 208 L CA 1.120 55.903 54.840 -0.096 0.000 0.755 208 L CB -0.854 41.135 42.059 -0.116 0.000 0.904 208 L HN 0.254 nan 8.230 nan 0.000 0.435 209 D N 0.350 120.689 120.400 -0.101 0.000 2.123 209 D HA -0.179 4.487 4.640 0.042 0.000 0.196 209 D C 2.374 178.619 176.300 -0.092 0.000 0.992 209 D CA 1.228 55.180 54.000 -0.080 0.000 0.833 209 D CB -0.247 40.526 40.800 -0.045 0.000 0.954 209 D HN 0.258 nan 8.370 nan 0.000 0.455 210 L N -0.169 120.954 121.223 -0.168 0.000 2.017 210 L HA -0.148 4.218 4.340 0.042 0.000 0.208 210 L C 2.579 179.401 176.870 -0.079 0.000 1.073 210 L CA 0.958 55.705 54.840 -0.155 0.000 0.745 210 L CB -0.386 41.513 42.059 -0.267 0.000 0.894 210 L HN 0.039 nan 8.230 nan 0.000 0.432 211 M N -0.615 118.953 119.600 -0.053 0.000 2.159 211 M HA -0.204 4.301 4.480 0.042 0.000 0.263 211 M C 2.305 178.620 176.300 0.025 0.000 1.063 211 M CA 1.698 57.007 55.300 0.015 0.000 1.110 211 M CB -0.385 32.260 32.600 0.075 0.000 1.374 211 M HN 0.211 nan 8.290 nan 0.000 0.411 212 L N 0.118 121.350 121.223 0.015 0.000 2.046 212 L HA -0.216 4.150 4.340 0.042 0.000 0.208 212 L C 1.975 178.847 176.870 0.002 0.000 1.077 212 L CA 1.019 55.870 54.840 0.019 0.000 0.747 212 L CB -0.663 41.395 42.059 -0.003 0.000 0.896 212 L HN 0.389 nan 8.230 nan 0.000 0.432 213 N N -0.201 118.489 118.700 -0.017 0.000 2.412 213 N HA -0.054 4.712 4.740 0.042 0.000 0.184 213 N C 0.435 175.921 175.510 -0.040 0.000 1.101 213 N CA 0.051 53.087 53.050 -0.024 0.000 0.881 213 N CB -0.371 38.102 38.487 -0.024 0.000 0.969 213 N HN 0.260 nan 8.380 nan 0.000 0.459 214 N N 2.239 120.913 118.700 -0.043 0.000 2.411 214 N HA -0.067 4.698 4.740 0.042 0.000 0.261 214 N C 0.746 176.226 175.510 -0.049 0.000 1.248 214 N CA 0.455 53.469 53.050 -0.061 0.000 0.885 214 N CB 0.627 39.091 38.487 -0.038 0.000 1.062 214 N HN -0.105 nan 8.380 nan 0.000 0.471 215 K N 1.778 122.139 120.400 -0.065 0.000 2.361 215 K HA 0.107 4.453 4.320 0.042 0.000 0.194 215 K C 1.074 177.652 176.600 -0.037 0.000 1.032 215 K CA 0.181 56.442 56.287 -0.043 0.000 1.048 215 K CB 0.210 32.686 32.500 -0.041 0.000 0.842 215 K HN 0.478 nan 8.250 nan 0.000 0.526 216 S N 0.761 116.434 115.700 -0.045 0.000 2.469 216 S HA -0.072 4.423 4.470 0.042 0.000 0.238 216 S C 1.650 176.237 174.600 -0.021 0.000 0.998 216 S CA 1.184 59.367 58.200 -0.030 0.000 0.957 216 S CB -0.022 63.162 63.200 -0.026 0.000 0.764 216 S HN 0.500 nan 8.310 nan 0.000 0.514 217 G N 0.439 109.229 108.800 -0.017 0.000 3.393 217 G HA2 0.122 4.108 3.960 0.042 0.000 0.255 217 G HA3 0.122 4.108 3.960 0.042 0.000 0.255 217 G C 0.277 175.170 174.900 -0.011 0.000 1.097 217 G CA -0.277 44.816 45.100 -0.012 0.000 0.780 217 G HN 0.238 nan 8.290 nan 0.000 0.540 218 D N 0.775 121.168 120.400 -0.012 0.000 2.263 218 D HA -0.086 4.580 4.640 0.042 0.000 0.208 218 D C 2.601 178.894 176.300 -0.013 0.000 0.971 218 D CA 1.551 55.545 54.000 -0.009 0.000 0.867 218 D CB 0.119 40.914 40.800 -0.008 0.000 0.929 218 D HN 0.440 nan 8.370 nan 0.000 0.492 219 T N -2.802 111.741 114.554 -0.018 0.000 3.122 219 T HA 0.261 4.637 4.350 0.042 0.000 0.250 219 T C 1.333 176.014 174.700 -0.032 0.000 1.067 219 T CA -0.105 61.982 62.100 -0.022 0.000 0.966 219 T CB 0.151 69.006 68.868 -0.021 0.000 1.002 219 T HN -0.016 nan 8.240 nan 0.000 0.542 220 L N -0.509 120.695 121.223 -0.031 0.000 2.638 220 L HA 0.542 4.907 4.340 0.042 0.000 0.205 220 L C 2.102 178.949 176.870 -0.039 0.000 1.696 220 L CA -0.839 53.976 54.840 -0.041 0.000 3.037 220 L CB -0.302 41.734 42.059 -0.037 0.000 2.844 220 L HN -0.084 nan 8.230 nan 0.000 0.836 221 I N 0.225 120.773 120.570 -0.035 0.000 2.208 221 I HA -0.283 3.913 4.170 0.042 0.000 0.245 221 I C 2.494 178.601 176.117 -0.018 0.000 1.097 221 I CA 1.544 62.825 61.300 -0.033 0.000 1.363 221 I CB -0.311 37.669 38.000 -0.034 0.000 1.051 221 I HN 0.425 nan 8.210 nan 0.000 0.413 222 K N 0.181 120.577 120.400 -0.005 0.000 2.152 222 K HA -0.271 4.074 4.320 0.042 0.000 0.206 222 K C 1.624 178.221 176.600 -0.006 0.000 1.048 222 K CA 1.999 58.290 56.287 0.007 0.000 0.933 222 K CB -0.330 32.178 32.500 0.012 0.000 0.721 222 K HN 0.332 nan 8.250 nan 0.000 0.447 223 D N -0.361 120.028 120.400 -0.018 0.000 2.234 223 D HA -0.060 4.606 4.640 0.042 0.000 0.205 223 D C 1.814 178.094 176.300 -0.033 0.000 0.962 223 D CA 1.001 54.988 54.000 -0.022 0.000 0.855 223 D CB 0.124 40.910 40.800 -0.024 0.000 0.951 223 D HN 0.235 nan 8.370 nan 0.000 0.500 224 G N 0.008 108.782 108.800 -0.042 0.000 2.595 224 G HA2 0.090 4.075 3.960 0.042 0.000 0.213 224 G HA3 0.090 4.075 3.960 0.042 0.000 0.213 224 G C 0.737 175.586 174.900 -0.086 0.000 1.141 224 G CA 0.549 45.615 45.100 -0.057 0.000 0.806 224 G HN 0.269 nan 8.290 nan 0.000 0.530 225 V N -1.210 118.649 119.914 -0.093 0.000 3.083 225 V HA 0.560 4.706 4.120 0.042 0.000 0.306 225 V C -2.292 173.654 176.094 -0.247 0.000 1.077 225 V CA -2.328 59.854 62.300 -0.196 0.000 1.073 225 V CB 0.901 32.660 31.823 -0.107 0.000 1.081 225 V HN -0.028 nan 8.190 nan 0.000 0.474 226 P HA 0.186 nan 4.420 nan 0.000 0.268 226 P C 0.303 177.521 177.300 -0.137 0.000 1.208 226 P CA -0.295 62.594 63.100 -0.352 0.000 0.777 226 P CB 0.367 31.744 31.700 -0.538 0.000 0.875 227 K N 1.243 121.622 120.400 -0.035 0.000 2.362 227 K HA -0.104 4.242 4.320 0.042 0.000 0.200 227 K C 1.040 177.702 176.600 0.104 0.000 1.046 227 K CA 1.038 57.345 56.287 0.033 0.000 0.952 227 K CB -0.435 32.077 32.500 0.020 0.000 0.753 227 K HN 0.382 nan 8.250 nan 0.000 0.466 228 D N -0.401 120.098 120.400 0.166 0.000 2.144 228 D HA -0.131 4.535 4.640 0.042 0.000 0.199 228 D C 0.061 176.559 176.300 0.331 0.000 0.984 228 D CA 0.771 54.920 54.000 0.250 0.000 0.834 228 D CB -0.009 41.009 40.800 0.363 0.000 0.955 228 D HN 0.015 nan 8.370 nan 0.000 0.465 229 Y N 1.100 121.420 120.300 0.033 0.000 2.411 229 Y HA 0.190 4.765 4.550 0.042 0.000 0.333 229 Y C 1.135 177.073 175.900 0.064 0.000 1.186 229 Y CA -0.201 57.928 58.100 0.048 0.000 1.381 229 Y CB 0.457 38.934 38.460 0.028 0.000 1.273 229 Y HN -0.362 nan 8.280 nan 0.000 0.546 230 K N 2.101 122.612 120.400 0.184 0.000 2.156 230 K HA 0.589 4.935 4.320 0.042 0.000 0.271 230 K C -1.375 175.363 176.600 0.231 0.000 0.995 230 K CA -0.704 55.689 56.287 0.177 0.000 0.890 230 K CB 1.497 34.087 32.500 0.150 0.000 1.073 230 K HN 0.357 nan 8.250 nan 0.000 0.454 231 V N 2.359 122.380 119.914 0.178 0.000 2.407 231 V HA 0.369 4.514 4.120 0.042 0.000 0.291 231 V C -0.550 175.636 176.094 0.153 0.000 1.018 231 V CA -0.972 61.422 62.300 0.156 0.000 0.842 231 V CB 1.435 33.318 31.823 0.100 0.000 0.996 231 V HN 0.849 nan 8.190 nan 0.000 0.426 232 A N 4.835 127.781 122.820 0.211 0.000 2.273 232 A HA 0.731 5.076 4.320 0.042 0.000 0.320 232 A C -0.228 177.462 177.584 0.177 0.000 1.358 232 A CA -0.466 51.694 52.037 0.205 0.000 0.910 232 A CB 0.211 19.391 19.000 0.301 0.000 1.159 232 A HN 0.870 nan 8.150 nan 0.000 0.526 233 D N 1.507 121.969 120.400 0.104 0.000 2.533 233 D HA 0.650 5.316 4.640 0.042 0.000 0.247 233 D C -0.963 175.380 176.300 0.070 0.000 1.056 233 D CA -0.720 53.324 54.000 0.073 0.000 1.054 233 D CB 1.717 42.537 40.800 0.033 0.000 1.400 233 D HN 0.149 nan 8.370 nan 0.000 0.533 234 K N 0.408 120.847 120.400 0.065 0.000 2.601 234 K HA 0.331 4.676 4.320 0.042 0.000 0.249 234 K C -0.918 175.713 176.600 0.052 0.000 0.966 234 K CA -0.476 55.849 56.287 0.065 0.000 0.827 234 K CB 1.483 34.042 32.500 0.098 0.000 1.178 234 K HN 0.539 nan 8.250 nan 0.000 0.437 235 S N 1.405 117.123 115.700 0.031 0.000 2.707 235 S HA 0.912 5.407 4.470 0.042 0.000 0.276 235 S C 0.272 174.880 174.600 0.014 0.000 1.179 235 S CA -0.341 57.868 58.200 0.015 0.000 0.992 235 S CB 1.516 64.714 63.200 -0.005 0.000 1.030 235 S HN 0.731 nan 8.310 nan 0.000 0.554 236 G N -0.810 107.985 108.800 -0.010 0.000 2.698 236 G HA2 0.559 4.544 3.960 0.042 0.000 0.293 236 G HA3 0.559 4.544 3.960 0.042 0.000 0.293 236 G C -2.063 172.803 174.900 -0.057 0.000 1.437 236 G CA -0.706 44.379 45.100 -0.025 0.000 0.852 236 G HN 0.788 nan 8.290 nan 0.000 0.499 237 Q N 0.071 119.830 119.800 -0.068 0.000 2.275 237 Q HA 0.598 4.964 4.340 0.042 0.000 0.258 237 Q C -0.127 175.820 176.000 -0.089 0.000 0.960 237 Q CA -0.678 55.078 55.803 -0.078 0.000 0.801 237 Q CB 1.813 30.508 28.738 -0.073 0.000 1.302 237 Q HN 1.029 nan 8.270 nan 0.000 0.433 238 A N 3.260 126.022 122.820 -0.097 0.000 2.310 238 A HA 0.317 4.663 4.320 0.042 0.000 0.260 238 A C 0.763 178.304 177.584 -0.072 0.000 1.112 238 A CA -0.166 51.817 52.037 -0.091 0.000 0.804 238 A CB 0.252 19.200 19.000 -0.087 0.000 1.081 238 A HN 0.950 nan 8.150 nan 0.000 0.499 239 I N -0.522 119.986 120.570 -0.104 0.000 2.406 239 I HA -0.057 4.139 4.170 0.042 0.000 0.249 239 I C 1.364 177.467 176.117 -0.023 0.000 1.122 239 I CA 1.577 62.806 61.300 -0.118 0.000 1.431 239 I CB -0.187 37.645 38.000 -0.280 0.000 1.087 239 I HN 0.798 nan 8.210 nan 0.000 0.424 240 T N -3.541 111.056 114.554 0.071 0.000 2.940 240 T HA 0.376 4.751 4.350 0.042 0.000 0.288 240 T C -0.124 174.761 174.700 0.308 0.000 1.033 240 T CA -0.474 61.697 62.100 0.118 0.000 1.033 240 T CB 1.281 70.284 68.868 0.224 0.000 1.079 240 T HN 0.237 nan 8.240 nan 0.000 0.496 241 Y N -0.019 120.357 120.300 0.127 0.000 3.589 241 Y HA -0.147 4.429 4.550 0.044 0.000 0.218 241 Y C 1.463 177.433 175.900 0.115 0.000 1.234 241 Y CA 0.747 58.935 58.100 0.148 0.000 1.576 241 Y CB -2.508 36.110 38.460 0.263 0.000 1.487 241 Y HN 1.507 nan 8.280 nan 0.000 0.616 242 A N -1.190 121.714 122.820 0.140 0.000 2.744 242 A HA -0.272 4.074 4.320 0.042 0.000 0.300 242 A C 0.902 178.540 177.584 0.090 0.000 1.512 242 A CA 1.096 53.187 52.037 0.090 0.000 0.851 242 A CB -1.620 17.436 19.000 0.094 0.000 0.987 242 A HN 0.689 nan 8.150 nan 0.000 0.507 243 S N -0.282 115.470 115.700 0.086 0.000 2.519 243 S HA 0.342 4.838 4.470 0.042 0.000 0.310 243 S C 0.408 174.978 174.600 -0.050 0.000 1.201 243 S CA 0.373 58.569 58.200 -0.008 0.000 1.179 243 S CB 0.068 63.204 63.200 -0.107 0.000 1.104 243 S HN 0.691 nan 8.310 nan 0.000 0.527 244 R N 3.673 124.148 120.500 -0.042 0.000 2.502 244 R HA 0.463 4.828 4.340 0.042 0.000 0.300 244 R C -1.313 174.955 176.300 -0.053 0.000 0.984 244 R CA -0.450 55.621 56.100 -0.049 0.000 0.882 244 R CB 0.434 30.712 30.300 -0.035 0.000 1.180 244 R HN 0.476 nan 8.270 nan 0.000 0.444 245 N N 2.012 120.682 118.700 -0.049 0.000 2.357 245 N HA 0.415 5.181 4.740 0.042 0.000 0.284 245 N C -1.745 173.769 175.510 0.007 0.000 1.236 245 N CA -0.712 52.341 53.050 0.004 0.000 0.774 245 N CB 2.134 40.618 38.487 -0.005 0.000 1.534 245 N HN 0.508 nan 8.380 nan 0.000 0.478 246 D N 0.180 120.595 120.400 0.025 0.000 2.977 246 D HA 0.404 5.070 4.640 0.042 0.000 0.220 246 D C -1.385 174.901 176.300 -0.024 0.000 1.267 246 D CA -0.411 53.587 54.000 -0.002 0.000 0.884 246 D CB 1.714 42.498 40.800 -0.027 0.000 1.667 246 D HN 0.278 nan 8.370 nan 0.000 0.536 247 V N 0.351 120.261 119.914 -0.007 0.000 2.769 247 V HA 1.083 5.229 4.120 0.042 0.000 0.312 247 V C -0.838 175.202 176.094 -0.091 0.000 1.061 247 V CA -0.472 61.795 62.300 -0.056 0.000 0.931 247 V CB 1.270 33.121 31.823 0.046 0.000 1.010 247 V HN 0.817 nan 8.190 nan 0.000 0.433 248 A N 3.076 125.762 122.820 -0.223 0.000 2.612 248 A HA 0.857 5.202 4.320 0.042 0.000 0.293 248 A C -1.623 175.660 177.584 -0.501 0.000 1.075 248 A CA -0.548 51.360 52.037 -0.215 0.000 0.680 248 A CB 1.517 20.462 19.000 -0.091 0.000 1.279 248 A HN 0.946 nan 8.150 nan 0.000 0.411 249 F N 1.129 121.041 119.950 -0.063 0.000 2.361 249 F HA 0.526 5.078 4.527 0.042 0.000 0.364 249 F C 0.095 175.719 175.800 -0.293 0.000 1.117 249 F CA -0.445 57.438 58.000 -0.195 0.000 1.071 249 F CB 1.977 40.924 39.000 -0.088 0.000 1.188 249 F HN 0.287 nan 8.300 nan 0.000 0.464 250 V N 4.196 123.922 119.914 -0.312 0.000 2.435 250 V HA 0.310 4.455 4.120 0.042 0.000 0.290 250 V C -0.949 174.855 176.094 -0.483 0.000 1.030 250 V CA -1.013 61.154 62.300 -0.223 0.000 0.881 250 V CB 1.388 33.150 31.823 -0.102 0.000 0.983 250 V HN 0.462 nan 8.190 nan 0.000 0.445 251 Y N 5.835 126.075 120.300 -0.099 0.000 2.464 251 Y HA 0.451 5.026 4.550 0.042 0.000 0.326 251 Y C -2.255 173.422 175.900 -0.372 0.000 0.969 251 Y CA -2.806 55.190 58.100 -0.173 0.000 1.270 251 Y CB 1.568 39.969 38.460 -0.097 0.000 1.103 251 Y HN 0.485 nan 8.280 nan 0.000 0.491 252 P HA 0.023 nan 4.420 nan 0.000 0.274 252 P C -0.163 176.892 177.300 -0.407 0.000 1.231 252 P CA -0.645 61.848 63.100 -1.011 0.000 0.790 252 P CB 0.881 32.042 31.700 -0.898 0.000 0.951 253 K N 1.685 121.900 120.400 -0.307 0.000 2.530 253 K HA 0.035 4.380 4.320 0.042 0.000 0.280 253 K C 1.335 177.901 176.600 -0.056 0.000 1.004 253 K CA 1.536 57.781 56.287 -0.071 0.000 1.071 253 K CB -0.974 31.547 32.500 0.034 0.000 0.876 253 K HN 0.860 nan 8.250 nan 0.000 0.487 254 G N 2.921 111.702 108.800 -0.031 0.000 2.179 254 G HA2 -0.312 3.674 3.960 0.042 0.000 0.257 254 G HA3 -0.312 3.674 3.960 0.042 0.000 0.257 254 G C -0.011 174.875 174.900 -0.023 0.000 1.010 254 G CA 0.884 45.972 45.100 -0.020 0.000 0.736 254 G HN 0.623 nan 8.290 nan 0.000 0.513 255 Q N -0.235 119.547 119.800 -0.030 0.000 2.292 255 Q HA 0.606 4.971 4.340 0.042 0.000 0.270 255 Q C 1.161 177.189 176.000 0.046 0.000 1.024 255 Q CA -0.004 55.790 55.803 -0.015 0.000 0.768 255 Q CB 1.254 29.961 28.738 -0.053 0.000 1.250 255 Q HN 0.421 nan 8.270 nan 0.000 0.447 256 S N 1.946 117.675 115.700 0.049 0.000 2.501 256 S HA 0.093 4.588 4.470 0.042 0.000 0.220 256 S C -0.080 174.626 174.600 0.177 0.000 0.997 256 S CA 0.013 58.270 58.200 0.094 0.000 0.919 256 S CB 0.147 63.361 63.200 0.024 0.000 0.778 256 S HN 0.572 nan 8.310 nan 0.000 0.523 257 E N 3.391 123.643 120.200 0.086 0.000 2.259 257 E HA 0.424 4.799 4.350 0.042 0.000 0.281 257 E C -2.545 174.014 176.600 -0.069 0.000 1.027 257 E CA -2.523 53.904 56.400 0.044 0.000 0.838 257 E CB 0.561 30.259 29.700 -0.004 0.000 1.066 257 E HN 0.247 nan 8.360 nan 0.000 0.401 258 P HA 0.228 nan 4.420 nan 0.000 0.279 258 P C -0.450 176.641 177.300 -0.348 0.000 1.252 258 P CA -0.406 62.341 63.100 -0.588 0.000 0.811 258 P CB 0.974 32.336 31.700 -0.563 0.000 1.035 259 I N 1.474 121.782 120.570 -0.435 0.000 2.325 259 I HA 0.143 4.338 4.170 0.042 0.000 0.291 259 I C 0.336 176.229 176.117 -0.373 0.000 1.019 259 I CA -0.901 60.130 61.300 -0.447 0.000 1.302 259 I CB 1.275 38.902 38.000 -0.622 0.000 1.401 259 I HN 0.016 nan 8.210 nan 0.000 0.485 260 V N 7.532 127.259 119.914 -0.313 0.000 2.555 260 V HA 0.173 4.318 4.120 0.042 0.000 0.286 260 V C -0.144 175.759 176.094 -0.319 0.000 1.044 260 V CA -0.311 61.773 62.300 -0.358 0.000 1.026 260 V CB 1.248 32.943 31.823 -0.213 0.000 0.981 260 V HN 0.393 nan 8.190 nan 0.000 0.480 261 L N 6.853 127.880 121.223 -0.327 0.000 2.406 261 L HA 0.607 4.972 4.340 0.042 0.000 0.270 261 L C -0.611 176.136 176.870 -0.205 0.000 0.982 261 L CA 0.011 54.715 54.840 -0.227 0.000 0.843 261 L CB 1.825 43.767 42.059 -0.195 0.000 1.225 261 L HN 0.418 nan 8.230 nan 0.000 0.412 262 V N 6.643 126.449 119.914 -0.180 0.000 2.398 262 V HA 0.527 4.672 4.120 0.042 0.000 0.286 262 V C 0.011 175.886 176.094 -0.364 0.000 1.026 262 V CA -0.311 61.804 62.300 -0.308 0.000 0.868 262 V CB 1.564 33.149 31.823 -0.397 0.000 0.982 262 V HN 0.590 nan 8.190 nan 0.000 0.443 263 I N 5.645 126.008 120.570 -0.345 0.000 2.439 263 I HA 0.471 4.666 4.170 0.042 0.000 0.283 263 I C -0.783 175.229 176.117 -0.175 0.000 1.023 263 I CA -0.057 61.088 61.300 -0.257 0.000 1.100 263 I CB 1.281 39.197 38.000 -0.139 0.000 1.238 263 I HN 0.435 nan 8.210 nan 0.000 0.445 264 F N 3.986 123.657 119.950 -0.465 0.000 2.443 264 F HA 0.610 5.164 4.527 0.045 0.000 0.335 264 F C 0.538 175.910 175.800 -0.713 0.000 1.104 264 F CA -0.794 56.794 58.000 -0.686 0.000 1.013 264 F CB 2.478 40.826 39.000 -1.087 0.000 1.136 264 F HN 0.349 nan 8.300 nan 0.000 0.470 265 T N 0.284 114.746 114.554 -0.152 0.000 2.900 265 T HA 0.674 5.049 4.350 0.042 0.000 0.303 265 T C -1.180 173.663 174.700 0.238 0.000 1.142 265 T CA -0.824 61.314 62.100 0.062 0.000 1.007 265 T CB 2.449 71.334 68.868 0.028 0.000 1.156 265 T HN 0.711 nan 8.240 nan 0.000 0.490 266 N N -0.082 118.846 118.700 0.381 0.000 3.106 266 N HA 0.559 5.325 4.740 0.042 0.000 0.253 266 N C -1.790 173.954 175.510 0.390 0.000 1.506 266 N CA -1.012 52.231 53.050 0.321 0.000 0.876 266 N CB 1.317 39.969 38.487 0.275 0.000 1.452 266 N HN 0.799 nan 8.380 nan 0.000 0.542 267 K N -1.208 119.422 120.400 0.382 0.000 2.409 267 K HA 0.404 4.750 4.320 0.042 0.000 0.252 267 K C -0.492 176.362 176.600 0.425 0.000 1.036 267 K CA -0.753 55.758 56.287 0.373 0.000 0.871 267 K CB 1.581 34.217 32.500 0.226 0.000 1.374 267 K HN 0.476 nan 8.250 nan 0.000 0.459 268 D N 0.392 121.007 120.400 0.359 0.000 2.277 268 D HA -0.032 4.633 4.640 0.042 0.000 0.208 268 D C -0.267 176.238 176.300 0.342 0.000 0.962 268 D CA 1.062 55.258 54.000 0.326 0.000 0.865 268 D CB 0.241 41.194 40.800 0.255 0.000 0.939 268 D HN 0.294 nan 8.370 nan 0.000 0.510 269 N N 0.859 119.688 118.700 0.215 0.000 2.405 269 N HA 0.059 4.825 4.740 0.042 0.000 0.299 269 N C 0.927 176.252 175.510 -0.309 0.000 1.075 269 N CA -0.326 52.737 53.050 0.022 0.000 0.884 269 N CB 2.562 41.048 38.487 -0.001 0.000 1.194 269 N HN -0.096 nan 8.380 nan 0.000 0.491 270 K N 0.911 120.913 120.400 -0.664 0.000 2.063 270 K HA -0.127 4.219 4.320 0.042 0.000 0.208 270 K C 1.116 177.433 176.600 -0.471 0.000 1.048 270 K CA 1.683 57.322 56.287 -1.081 0.000 0.928 270 K CB 0.033 32.102 32.500 -0.718 0.000 0.713 270 K HN 0.583 nan 8.250 nan 0.000 0.442 271 S N 0.242 115.797 115.700 -0.241 0.000 2.605 271 S HA 0.076 4.572 4.470 0.042 0.000 0.217 271 S C -0.257 174.298 174.600 -0.075 0.000 0.958 271 S CA -0.551 57.572 58.200 -0.128 0.000 0.919 271 S CB -0.058 63.095 63.200 -0.079 0.000 0.780 271 S HN 0.161 nan 8.310 nan 0.000 0.507 272 D N 3.440 123.801 120.400 -0.065 0.000 2.472 272 D HA 0.133 4.799 4.640 0.042 0.000 0.237 272 D C 0.059 176.363 176.300 0.006 0.000 1.141 272 D CA 0.650 54.649 54.000 -0.001 0.000 0.875 272 D CB 0.594 41.421 40.800 0.044 0.000 1.192 272 D HN 0.472 nan 8.370 nan 0.000 0.450 273 K N 3.060 123.470 120.400 0.015 0.000 2.130 273 K HA 0.492 4.837 4.320 0.042 0.000 0.268 273 K C -2.285 174.333 176.600 0.031 0.000 0.983 273 K CA -1.615 54.681 56.287 0.015 0.000 0.893 273 K CB 1.028 33.534 32.500 0.010 0.000 1.066 273 K HN 0.191 nan 8.250 nan 0.000 0.450 274 P HA 0.137 nan 4.420 nan 0.000 0.278 274 P C -1.137 176.168 177.300 0.008 0.000 1.258 274 P CA -0.646 62.464 63.100 0.017 0.000 0.811 274 P CB 0.558 32.257 31.700 -0.001 0.000 1.063 275 N N 0.726 119.419 118.700 -0.012 0.000 2.399 275 N HA 0.128 4.893 4.740 0.042 0.000 0.280 275 N C 0.088 175.536 175.510 -0.103 0.000 1.008 275 N CA -0.247 52.793 53.050 -0.017 0.000 0.894 275 N CB 0.653 39.182 38.487 0.069 0.000 1.273 275 N HN 0.096 nan 8.380 nan 0.000 0.486 276 D N 1.751 122.110 120.400 -0.068 0.000 2.218 276 D HA -0.102 4.563 4.640 0.042 0.000 0.204 276 D C 1.273 177.493 176.300 -0.133 0.000 0.976 276 D CA 0.921 54.868 54.000 -0.088 0.000 0.853 276 D CB 0.447 41.216 40.800 -0.053 0.000 0.939 276 D HN 0.466 nan 8.370 nan 0.000 0.481 277 K N 0.459 120.785 120.400 -0.124 0.000 2.211 277 K HA -0.117 4.229 4.320 0.042 0.000 0.204 277 K C 1.981 178.377 176.600 -0.339 0.000 1.047 277 K CA 0.133 56.344 56.287 -0.126 0.000 0.935 277 K CB -0.456 32.076 32.500 0.052 0.000 0.728 277 K HN 0.208 nan 8.250 nan 0.000 0.452 278 L N 1.286 122.081 121.223 -0.713 0.000 1.990 278 L HA -0.209 4.157 4.340 0.042 0.000 0.213 278 L C 2.009 178.661 176.870 -0.363 0.000 1.072 278 L CA 1.701 55.999 54.840 -0.904 0.000 0.755 278 L CB -0.455 41.108 42.059 -0.827 0.000 0.889 278 L HN 0.074 nan 8.230 nan 0.000 0.432 279 I N -1.269 119.155 120.570 -0.243 0.000 2.202 279 I HA -0.253 3.942 4.170 0.042 0.000 0.242 279 I C 2.693 178.744 176.117 -0.111 0.000 1.091 279 I CA 1.407 62.620 61.300 -0.145 0.000 1.368 279 I CB -0.618 37.317 38.000 -0.108 0.000 1.058 279 I HN 0.353 nan 8.210 nan 0.000 0.410 280 S N 0.385 116.023 115.700 -0.103 0.000 2.365 280 S HA -0.258 4.237 4.470 0.042 0.000 0.225 280 S C 2.002 176.564 174.600 -0.063 0.000 1.039 280 S CA 1.845 60.004 58.200 -0.070 0.000 1.033 280 S CB -0.264 62.904 63.200 -0.053 0.000 0.887 280 S HN 0.437 nan 8.310 nan 0.000 0.447 281 E N -0.356 119.803 120.200 -0.068 0.000 2.072 281 E HA -0.083 4.292 4.350 0.042 0.000 0.191 281 E C 2.215 178.784 176.600 -0.051 0.000 0.985 281 E CA 1.531 57.913 56.400 -0.031 0.000 0.801 281 E CB -0.358 29.370 29.700 0.046 0.000 0.750 281 E HN 0.538 nan 8.360 nan 0.000 0.452 282 T N 1.205 115.712 114.554 -0.078 0.000 2.720 282 T HA -0.175 4.200 4.350 0.042 0.000 0.268 282 T C 2.015 176.674 174.700 -0.069 0.000 1.037 282 T CA 1.288 63.340 62.100 -0.081 0.000 1.144 282 T CB -0.212 68.603 68.868 -0.088 0.000 0.864 282 T HN 0.237 nan 8.240 nan 0.000 0.444 283 A N 1.684 124.466 122.820 -0.064 0.000 1.877 283 A HA -0.116 4.229 4.320 0.042 0.000 0.216 283 A C 2.235 179.793 177.584 -0.044 0.000 1.186 283 A CA 1.947 53.955 52.037 -0.049 0.000 0.620 283 A CB -0.599 18.371 19.000 -0.050 0.000 0.822 283 A HN 0.476 nan 8.150 nan 0.000 0.443 284 K N -0.181 120.185 120.400 -0.057 0.000 2.044 284 K HA -0.165 4.181 4.320 0.042 0.000 0.210 284 K C 2.270 178.835 176.600 -0.059 0.000 1.049 284 K CA 1.827 58.074 56.287 -0.066 0.000 0.927 284 K CB -0.235 32.229 32.500 -0.060 0.000 0.713 284 K HN 0.433 nan 8.250 nan 0.000 0.443 285 S N 0.292 115.957 115.700 -0.060 0.000 2.348 285 S HA -0.121 4.374 4.470 0.042 0.000 0.221 285 S C 1.973 176.534 174.600 -0.065 0.000 1.033 285 S CA 1.424 59.582 58.200 -0.070 0.000 1.010 285 S CB -0.202 62.942 63.200 -0.093 0.000 0.891 285 S HN 0.160 nan 8.310 nan 0.000 0.442 286 V N 2.029 121.917 119.914 -0.044 0.000 2.343 286 V HA -0.180 3.966 4.120 0.042 0.000 0.247 286 V C 2.373 178.510 176.094 0.072 0.000 1.051 286 V CA 1.414 63.712 62.300 -0.004 0.000 1.036 286 V CB -0.609 31.236 31.823 0.037 0.000 0.654 286 V HN 0.414 nan 8.190 nan 0.000 0.451 287 M N -0.264 119.390 119.600 0.091 0.000 2.267 287 M HA -0.133 4.373 4.480 0.042 0.000 0.263 287 M C 2.036 178.405 176.300 0.116 0.000 1.063 287 M CA 1.365 56.772 55.300 0.178 0.000 1.090 287 M CB -1.153 31.484 32.600 0.063 0.000 1.392 287 M HN 0.322 nan 8.290 nan 0.000 0.422 288 K N 0.105 120.504 120.400 -0.001 0.000 2.211 288 K HA -0.148 4.197 4.320 0.042 0.000 0.204 288 K C 1.422 177.964 176.600 -0.097 0.000 1.047 288 K CA 0.875 57.136 56.287 -0.043 0.000 0.935 288 K CB -0.197 32.264 32.500 -0.065 0.000 0.728 288 K HN 0.459 nan 8.250 nan 0.000 0.452 289 E N -0.180 119.891 120.200 -0.216 0.000 2.481 289 E HA 0.045 4.421 4.350 0.042 0.000 0.195 289 E C 0.503 176.761 176.600 -0.569 0.000 1.047 289 E CA 0.382 56.522 56.400 -0.433 0.000 0.867 289 E CB 0.024 29.309 29.700 -0.692 0.000 0.858 289 E HN 0.167 nan 8.360 nan 0.000 0.513 290 F N 0.000 119.948 119.950 -0.004 0.000 2.286 290 F HA 0.000 4.552 4.527 0.042 0.000 0.279 290 F CA 0.000 58.004 58.000 0.006 0.000 1.383 290 F CB 0.000 39.003 39.000 0.004 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574