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 1blh_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 0.000 176.550 176.600 -0.084 0.000 0.988 31 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 31 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 32 E N 1.501 121.649 120.200 -0.087 0.000 2.415 32 E HA 0.215 4.567 4.350 0.003 0.000 0.262 32 E C 0.773 177.248 176.600 -0.209 0.000 1.038 32 E CA -0.125 56.194 56.400 -0.135 0.000 0.921 32 E CB 0.268 29.909 29.700 -0.098 0.000 0.950 32 E HN 0.478 nan 8.360 nan 0.000 0.438 33 L N 1.513 122.494 121.223 -0.403 0.000 2.109 33 L HA -0.109 4.232 4.340 0.003 0.000 0.207 33 L C 2.233 178.779 176.870 -0.539 0.000 1.086 33 L CA 1.461 55.894 54.840 -0.677 0.000 0.760 33 L CB -0.280 41.075 42.059 -1.172 0.000 0.910 33 L HN 0.749 nan 8.230 nan 0.000 0.437 34 N N -0.266 118.205 118.700 -0.382 0.000 2.084 34 N HA -0.210 4.531 4.740 0.003 0.000 0.190 34 N C 1.341 176.860 175.510 0.016 0.000 1.030 34 N CA 1.658 54.721 53.050 0.021 0.000 0.849 34 N CB -0.127 38.443 38.487 0.138 0.000 1.012 34 N HN 0.317 nan 8.380 nan 0.000 0.423 35 D N 0.798 121.180 120.400 -0.030 0.000 2.221 35 D HA -0.048 4.593 4.640 0.003 0.000 0.204 35 D C 1.999 178.305 176.300 0.011 0.000 0.982 35 D CA 0.444 54.438 54.000 -0.011 0.000 0.857 35 D CB -0.035 40.750 40.800 -0.025 0.000 0.934 35 D HN 0.230 nan 8.370 nan 0.000 0.475 36 L N 0.086 121.310 121.223 0.001 0.000 2.131 36 L HA -0.021 4.321 4.340 0.003 0.000 0.206 36 L C 2.272 179.224 176.870 0.137 0.000 1.087 36 L CA 0.700 55.594 54.840 0.090 0.000 0.767 36 L CB -0.209 41.869 42.059 0.032 0.000 0.917 36 L HN 0.007 nan 8.230 nan 0.000 0.441 37 E N 0.549 120.803 120.200 0.089 0.000 2.058 37 E HA -0.296 4.055 4.350 0.003 0.000 0.194 37 E C 2.113 178.754 176.600 0.068 0.000 0.997 37 E CA 1.524 57.986 56.400 0.103 0.000 0.801 37 E CB -0.029 29.764 29.700 0.156 0.000 0.746 37 E HN 0.364 nan 8.360 nan 0.000 0.450 38 K N 1.642 122.075 120.400 0.056 0.000 2.026 38 K HA -0.220 4.102 4.320 0.003 0.000 0.208 38 K C 2.192 178.794 176.600 0.003 0.000 1.048 38 K CA 1.638 57.941 56.287 0.026 0.000 0.929 38 K CB -0.083 32.429 32.500 0.020 0.000 0.713 38 K HN -0.120 nan 8.250 nan 0.000 0.439 39 K N -0.565 119.833 120.400 -0.003 0.000 2.026 39 K HA -0.175 4.146 4.320 0.003 0.000 0.208 39 K C 1.466 177.946 176.600 -0.200 0.000 1.048 39 K CA 1.661 57.880 56.287 -0.113 0.000 0.929 39 K CB -0.105 32.313 32.500 -0.136 0.000 0.713 39 K HN 0.258 nan 8.250 nan 0.000 0.439 40 Y N 0.520 120.811 120.300 -0.016 0.000 2.457 40 Y HA 0.131 4.682 4.550 0.002 0.000 0.263 40 Y C 0.266 176.156 175.900 -0.017 0.000 1.164 40 Y CA 0.079 58.170 58.100 -0.013 0.000 1.274 40 Y CB 0.232 38.685 38.460 -0.011 0.000 1.097 40 Y HN 0.224 nan 8.280 nan 0.000 0.523 41 N N 0.538 119.287 118.700 0.081 0.000 2.738 41 N HA -0.193 4.548 4.740 0.003 0.000 0.249 41 N C -0.768 174.733 175.510 -0.015 0.000 1.047 41 N CA 0.507 53.571 53.050 0.023 0.000 0.707 41 N CB -0.872 37.629 38.487 0.024 0.000 0.937 41 N HN 0.357 nan 8.380 nan 0.000 0.545 42 A N 0.686 123.477 122.820 -0.049 0.000 2.564 42 A HA 0.691 5.013 4.320 0.003 0.000 0.288 42 A C -1.113 176.304 177.584 -0.279 0.000 1.164 42 A CA -0.624 51.339 52.037 -0.123 0.000 0.712 42 A CB 1.152 20.179 19.000 0.044 0.000 1.303 42 A HN 0.445 nan 8.150 nan 0.000 0.418 43 H N -0.036 119.163 119.070 0.216 0.000 2.467 43 H HA 0.599 5.156 4.556 0.002 0.000 0.326 43 H C -1.070 174.476 175.328 0.362 0.000 1.094 43 H CA 0.032 56.247 56.048 0.279 0.000 1.253 43 H CB 1.202 31.113 29.762 0.249 0.000 1.439 43 H HN 0.452 nan 8.280 nan 0.000 0.479 44 I N 1.291 122.139 120.570 0.463 0.000 2.545 44 I HA 0.392 4.564 4.170 0.003 0.000 0.292 44 I C 0.442 176.770 176.117 0.351 0.000 1.040 44 I CA -0.714 60.785 61.300 0.331 0.000 1.068 44 I CB 2.437 40.593 38.000 0.260 0.000 1.251 44 I HN 0.583 nan 8.210 nan 0.000 0.424 45 G N 5.149 113.926 108.800 -0.040 0.000 2.626 45 G HA2 0.673 4.635 3.960 0.003 0.000 0.304 45 G HA3 0.673 4.635 3.960 0.003 0.000 0.304 45 G C -1.278 173.548 174.900 -0.124 0.000 1.385 45 G CA -0.409 44.644 45.100 -0.078 0.000 0.957 45 G HN 0.334 nan 8.290 nan 0.000 0.504 46 V N 2.327 122.268 119.914 0.045 0.000 2.709 46 V HA 0.634 4.756 4.120 0.003 0.000 0.308 46 V C -1.399 174.764 176.094 0.113 0.000 1.062 46 V CA -0.874 61.443 62.300 0.029 0.000 0.901 46 V CB 1.912 33.787 31.823 0.087 0.000 1.003 46 V HN 0.756 nan 8.190 nan 0.000 0.425 47 Y N 3.077 123.326 120.300 -0.084 0.000 2.358 47 Y HA 0.741 5.293 4.550 0.002 0.000 0.324 47 Y C -0.499 175.361 175.900 -0.067 0.000 1.123 47 Y CA -0.456 57.612 58.100 -0.053 0.000 1.067 47 Y CB 1.664 40.084 38.460 -0.067 0.000 1.230 47 Y HN 0.826 nan 8.280 nan 0.000 0.429 48 A N 6.160 128.641 122.820 -0.564 0.000 2.359 48 A HA 0.738 5.059 4.320 0.003 0.000 0.303 48 A C -2.470 174.788 177.584 -0.543 0.000 1.066 48 A CA -0.586 51.202 52.037 -0.416 0.000 0.730 48 A CB 1.291 20.260 19.000 -0.051 0.000 1.211 48 A HN 0.762 nan 8.150 nan 0.000 0.439 49 L N 2.246 123.178 121.223 -0.484 0.000 2.372 49 L HA 0.574 4.915 4.340 0.003 0.000 0.274 49 L C -1.057 175.649 176.870 -0.273 0.000 0.988 49 L CA -0.226 54.443 54.840 -0.285 0.000 0.833 49 L CB 1.787 43.755 42.059 -0.151 0.000 1.236 49 L HN 0.647 nan 8.230 nan 0.000 0.410 50 D N 2.413 122.710 120.400 -0.172 0.000 2.352 50 D HA 0.129 4.771 4.640 0.003 0.000 0.245 50 D C 1.219 177.483 176.300 -0.060 0.000 1.224 50 D CA 0.381 54.272 54.000 -0.182 0.000 0.879 50 D CB 1.415 42.209 40.800 -0.011 0.000 1.057 50 D HN 0.725 nan 8.370 nan 0.000 0.491 51 T N 1.156 115.666 114.554 -0.075 0.000 3.051 51 T HA -0.150 4.201 4.350 0.003 0.000 0.269 51 T C 1.625 176.318 174.700 -0.011 0.000 1.127 51 T CA 0.926 63.013 62.100 -0.023 0.000 1.107 51 T CB 0.072 68.930 68.868 -0.018 0.000 0.898 51 T HN 0.395 nan 8.240 nan 0.000 0.517 52 K N 1.840 122.228 120.400 -0.019 0.000 1.991 52 K HA -0.074 4.248 4.320 0.003 0.000 0.207 52 K C 2.576 179.184 176.600 0.014 0.000 1.045 52 K CA 1.592 57.878 56.287 -0.003 0.000 0.937 52 K CB -0.200 32.297 32.500 -0.005 0.000 0.720 52 K HN 0.479 nan 8.250 nan 0.000 0.438 53 S N -1.435 114.283 115.700 0.029 0.000 2.439 53 S HA 0.172 4.644 4.470 0.003 0.000 0.224 53 S C 1.469 176.093 174.600 0.040 0.000 1.029 53 S CA 0.426 58.649 58.200 0.039 0.000 0.946 53 S CB 0.345 63.578 63.200 0.054 0.000 0.797 53 S HN 0.615 nan 8.310 nan 0.000 0.504 54 G N 1.247 110.074 108.800 0.045 0.000 2.157 54 G HA2 -0.268 3.694 3.960 0.003 0.000 0.239 54 G HA3 -0.268 3.694 3.960 0.003 0.000 0.239 54 G C -0.074 174.862 174.900 0.059 0.000 0.982 54 G CA 0.180 45.309 45.100 0.048 0.000 0.650 54 G HN 0.670 nan 8.290 nan 0.000 0.527 55 K N 1.044 121.494 120.400 0.083 0.000 2.312 55 K HA 0.441 4.763 4.320 0.003 0.000 0.287 55 K C 0.026 176.708 176.600 0.136 0.000 1.062 55 K CA -0.083 56.260 56.287 0.093 0.000 0.934 55 K CB 0.277 32.842 32.500 0.108 0.000 1.027 55 K HN 0.426 nan 8.250 nan 0.000 0.478 56 E N 2.366 122.588 120.200 0.037 0.000 2.195 56 E HA 0.318 4.670 4.350 0.003 0.000 0.271 56 E C -0.859 175.713 176.600 -0.047 0.000 0.923 56 E CA -0.939 55.438 56.400 -0.038 0.000 0.790 56 E CB 2.161 31.851 29.700 -0.018 0.000 1.155 56 E HN 0.243 nan 8.360 nan 0.000 0.402 60 F N 3.346 123.336 119.950 0.066 0.000 2.689 60 F HA 0.323 4.851 4.527 0.002 0.000 0.332 60 F C -0.463 175.395 175.800 0.098 0.000 1.209 60 F CA -0.531 57.508 58.000 0.064 0.000 1.028 60 F CB 1.124 40.149 39.000 0.041 0.000 1.291 60 F HN 0.624 nan 8.300 nan 0.000 0.500 61 N N 2.630 121.100 118.700 -0.384 0.000 2.716 61 N HA -0.227 4.514 4.740 0.003 0.000 0.250 61 N C 1.082 176.624 175.510 0.053 0.000 1.033 61 N CA 1.268 54.206 53.050 -0.187 0.000 0.727 61 N CB -0.958 37.427 38.487 -0.170 0.000 0.950 61 N HN 0.659 nan 8.380 nan 0.000 0.541 62 S N -2.041 113.694 115.700 0.058 0.000 2.561 62 S HA 0.013 4.485 4.470 0.003 0.000 0.225 62 S C 0.810 175.462 174.600 0.087 0.000 0.977 62 S CA 0.301 58.563 58.200 0.103 0.000 0.926 62 S CB 0.495 63.787 63.200 0.154 0.000 0.769 62 S HN 0.131 nan 8.310 nan 0.000 0.533 63 D N 1.157 121.599 120.400 0.069 0.000 2.368 63 D HA 0.242 4.883 4.640 0.003 0.000 0.218 63 D C -0.081 176.261 176.300 0.070 0.000 1.112 63 D CA 0.097 54.132 54.000 0.058 0.000 0.834 63 D CB 0.307 41.122 40.800 0.027 0.000 0.953 63 D HN 0.432 nan 8.370 nan 0.000 0.505 64 K N 1.214 121.688 120.400 0.125 0.000 2.172 64 K HA 0.320 4.642 4.320 0.003 0.000 0.276 64 K C 0.457 177.160 176.600 0.171 0.000 1.013 64 K CA -0.528 55.806 56.287 0.079 0.000 0.913 64 K CB 1.911 34.453 32.500 0.070 0.000 1.055 64 K HN -0.175 nan 8.250 nan 0.000 0.461 65 R N 2.424 122.916 120.500 -0.014 0.000 2.438 65 R HA 0.306 4.648 4.340 0.003 0.000 0.287 65 R C -0.569 175.599 176.300 -0.220 0.000 1.077 65 R CA 0.106 56.206 56.100 -0.000 0.000 1.034 65 R CB 0.323 30.597 30.300 -0.043 0.000 0.993 65 R HN 0.346 nan 8.270 nan 0.000 0.459 66 F N -0.357 119.476 119.950 -0.195 0.000 2.601 66 F HA 0.359 4.887 4.527 0.001 0.000 0.309 66 F C -0.036 175.330 175.800 -0.723 0.000 1.089 66 F CA -1.065 56.652 58.000 -0.472 0.000 0.940 66 F CB 1.569 40.309 39.000 -0.433 0.000 1.273 66 F HN 0.506 nan 8.300 nan 0.000 0.450 67 A N 1.545 123.896 122.820 -0.783 0.000 2.451 67 A HA 0.323 4.644 4.320 0.003 0.000 0.266 67 A C 0.163 177.285 177.584 -0.769 0.000 1.119 67 A CA -0.237 51.331 52.037 -0.781 0.000 0.786 67 A CB -0.426 18.104 19.000 -0.783 0.000 1.061 67 A HN 0.831 nan 8.150 nan 0.000 0.503 68 Y N 2.064 121.989 120.300 -0.625 0.000 2.395 68 Y HA 0.364 4.916 4.550 0.002 0.000 0.293 68 Y C 1.177 176.847 175.900 -0.383 0.000 1.123 68 Y CA 0.084 57.737 58.100 -0.745 0.000 1.227 68 Y CB -1.229 36.835 38.460 -0.660 0.000 1.012 68 Y HN 1.415 nan 8.280 nan 0.000 0.552 69 A N 0.461 123.263 122.820 -0.029 0.000 5.699 69 A HA -0.342 3.980 4.320 0.003 0.000 0.280 69 A C 1.733 179.392 177.584 0.124 0.000 2.071 69 A CA 1.829 53.867 52.037 0.002 0.000 0.714 69 A CB -2.131 16.807 19.000 -0.103 0.000 1.162 69 A HN 0.569 nan 8.150 nan 0.000 0.363 70 S N 0.249 115.981 115.700 0.053 0.000 2.537 70 S HA -0.035 4.437 4.470 0.003 0.000 0.240 70 S C 1.973 176.631 174.600 0.096 0.000 0.981 70 S CA 2.088 60.330 58.200 0.069 0.000 0.948 70 S CB -0.806 62.413 63.200 0.032 0.000 0.759 70 S HN 1.731 nan 8.310 nan 0.000 0.531 71 T N 0.735 115.352 114.554 0.106 0.000 2.881 71 T HA -0.107 4.245 4.350 0.003 0.000 0.270 71 T C 1.798 176.662 174.700 0.273 0.000 1.068 71 T CA 1.503 63.697 62.100 0.157 0.000 1.131 71 T CB -0.563 68.379 68.868 0.122 0.000 0.871 71 T HN 0.468 nan 8.240 nan 0.000 0.479 72 S N 1.011 116.837 115.700 0.209 0.000 2.515 72 S HA 0.102 4.574 4.470 0.003 0.000 0.231 72 S C 1.828 176.469 174.600 0.068 0.000 0.987 72 S CA 0.141 58.408 58.200 0.112 0.000 0.936 72 S CB -0.419 62.686 63.200 -0.157 0.000 0.766 72 S HN 0.585 nan 8.310 nan 0.000 0.528 73 K N 1.511 121.966 120.400 0.092 0.000 2.211 73 K HA -0.029 4.292 4.320 0.003 0.000 0.204 73 K C 2.373 179.008 176.600 0.057 0.000 1.047 73 K CA 1.241 57.569 56.287 0.069 0.000 0.935 73 K CB -0.461 32.082 32.500 0.072 0.000 0.728 73 K HN 0.539 nan 8.250 nan 0.000 0.452 74 A N 1.391 124.256 122.820 0.075 0.000 1.872 74 A HA -0.102 4.219 4.320 0.003 0.000 0.214 74 A C 2.070 179.672 177.584 0.030 0.000 1.187 74 A CA 1.023 53.104 52.037 0.073 0.000 0.614 74 A CB -0.387 18.686 19.000 0.121 0.000 0.826 74 A HN 0.122 nan 8.150 nan 0.000 0.442 75 I N 0.109 120.665 120.570 -0.023 0.000 2.202 75 I HA -0.242 3.930 4.170 0.003 0.000 0.242 75 I C 2.084 178.165 176.117 -0.060 0.000 1.091 75 I CA 1.245 62.481 61.300 -0.106 0.000 1.368 75 I CB -0.688 37.156 38.000 -0.260 0.000 1.058 75 I HN 0.341 nan 8.210 nan 0.000 0.410 76 N N 0.843 119.524 118.700 -0.033 0.000 2.043 76 N HA -0.152 4.590 4.740 0.003 0.000 0.193 76 N C 2.034 177.553 175.510 0.014 0.000 1.037 76 N CA 1.511 54.556 53.050 -0.008 0.000 0.851 76 N CB -0.488 38.005 38.487 0.010 0.000 1.027 76 N HN 0.173 nan 8.380 nan 0.000 0.422 77 S N 0.873 116.590 115.700 0.027 0.000 2.359 77 S HA -0.123 4.348 4.470 0.003 0.000 0.223 77 S C 2.088 176.715 174.600 0.045 0.000 1.039 77 S CA 1.360 59.587 58.200 0.045 0.000 1.042 77 S CB -0.420 62.806 63.200 0.044 0.000 0.915 77 S HN 0.531 nan 8.310 nan 0.000 0.439 78 A N 1.111 123.947 122.820 0.028 0.000 1.908 78 A HA -0.086 4.236 4.320 0.003 0.000 0.218 78 A C 2.073 179.667 177.584 0.016 0.000 1.181 78 A CA 1.377 53.427 52.037 0.022 0.000 0.627 78 A CB -0.723 18.279 19.000 0.003 0.000 0.818 78 A HN 0.520 nan 8.150 nan 0.000 0.445 79 I N -0.937 119.635 120.570 0.004 0.000 2.252 79 I HA -0.210 3.961 4.170 0.003 0.000 0.245 79 I C 2.424 178.551 176.117 0.015 0.000 1.102 79 I CA 1.178 62.479 61.300 0.000 0.000 1.385 79 I CB -0.237 37.756 38.000 -0.012 0.000 1.064 79 I HN 0.426 nan 8.210 nan 0.000 0.414 80 L N 0.873 122.112 121.223 0.026 0.000 2.046 80 L HA -0.152 4.190 4.340 0.003 0.000 0.208 80 L C 2.175 179.068 176.870 0.039 0.000 1.077 80 L CA 1.835 56.695 54.840 0.033 0.000 0.747 80 L CB -0.452 41.633 42.059 0.042 0.000 0.896 80 L HN 0.130 nan 8.230 nan 0.000 0.432 81 L N -0.493 120.763 121.223 0.055 0.000 2.456 81 L HA -0.132 4.210 4.340 0.003 0.000 0.224 81 L C 2.032 178.930 176.870 0.048 0.000 1.148 81 L CA 0.773 55.656 54.840 0.070 0.000 0.825 81 L CB -0.542 41.585 42.059 0.114 0.000 0.937 81 L HN 0.407 nan 8.230 nan 0.000 0.450 82 E N -0.130 120.088 120.200 0.030 0.000 2.442 82 E HA -0.130 4.221 4.350 0.003 0.000 0.195 82 E C 1.486 178.096 176.600 0.017 0.000 1.030 82 E CA 0.338 56.750 56.400 0.020 0.000 0.869 82 E CB 0.191 29.897 29.700 0.009 0.000 0.857 82 E HN 0.626 nan 8.360 nan 0.000 0.505 83 Q N -0.126 119.686 119.800 0.019 0.000 2.189 83 Q HA 0.190 4.532 4.340 0.003 0.000 0.223 83 Q C 0.415 176.422 176.000 0.012 0.000 0.828 83 Q CA 0.061 55.872 55.803 0.014 0.000 0.967 83 Q CB 0.974 29.719 28.738 0.012 0.000 1.139 83 Q HN -0.009 nan 8.270 nan 0.000 0.497 88 Y N 3.175 123.441 120.300 -0.056 0.000 2.144 88 Y HA -0.375 4.176 4.550 0.003 0.000 0.277 88 Y C 1.988 177.821 175.900 -0.112 0.000 1.229 88 Y CA 3.008 61.047 58.100 -0.102 0.000 1.144 88 Y CB -0.147 38.264 38.460 -0.082 0.000 0.953 88 Y HN 0.463 nan 8.280 nan 0.000 0.515 89 N N -0.236 118.424 118.700 -0.067 0.000 2.512 89 N HA -0.114 4.628 4.740 0.003 0.000 0.183 89 N C 0.923 176.349 175.510 -0.140 0.000 1.073 89 N CA 1.162 54.160 53.050 -0.087 0.000 0.911 89 N CB -0.332 38.163 38.487 0.014 0.000 0.964 89 N HN 0.431 nan 8.380 nan 0.000 0.447 90 K N 0.370 120.682 120.400 -0.146 0.000 2.373 90 K HA 0.303 4.625 4.320 0.003 0.000 0.202 90 K C 1.174 177.679 176.600 -0.158 0.000 1.025 90 K CA -0.192 56.023 56.287 -0.120 0.000 1.115 90 K CB 0.411 32.871 32.500 -0.066 0.000 0.858 90 K HN 0.124 nan 8.250 nan 0.000 0.525 91 L N 1.903 122.966 121.223 -0.266 0.000 2.551 91 L HA -0.106 4.236 4.340 0.003 0.000 0.228 91 L C 1.817 178.559 176.870 -0.212 0.000 1.153 91 L CA 0.521 55.194 54.840 -0.278 0.000 0.851 91 L CB -0.461 41.306 42.059 -0.488 0.000 0.959 91 L HN 0.332 nan 8.230 nan 0.000 0.451 92 N N 0.894 119.483 118.700 -0.185 0.000 2.494 92 N HA -0.149 4.593 4.740 0.003 0.000 0.182 92 N C 0.775 176.240 175.510 -0.076 0.000 1.076 92 N CA 0.209 53.185 53.050 -0.123 0.000 0.908 92 N CB 0.057 38.477 38.487 -0.113 0.000 0.967 92 N HN 0.294 nan 8.380 nan 0.000 0.449 93 K N 1.248 121.604 120.400 -0.073 0.000 2.469 93 K HA 0.000 4.322 4.320 0.003 0.000 0.274 93 K C -0.616 175.965 176.600 -0.032 0.000 0.983 93 K CA 0.224 56.485 56.287 -0.043 0.000 0.974 93 K CB 0.573 33.051 32.500 -0.036 0.000 0.913 93 K HN -0.009 nan 8.250 nan 0.000 0.493 94 K N 1.854 122.248 120.400 -0.011 0.000 2.156 94 K HA 0.371 4.692 4.320 0.003 0.000 0.250 94 K C -1.155 175.456 176.600 0.018 0.000 0.955 94 K CA -0.867 55.423 56.287 0.005 0.000 0.855 94 K CB 1.950 34.465 32.500 0.026 0.000 1.101 94 K HN 0.455 nan 8.250 nan 0.000 0.434 95 V N -0.647 119.278 119.914 0.019 0.000 2.760 95 V HA 0.426 4.548 4.120 0.003 0.000 0.309 95 V C -1.090 175.033 176.094 0.048 0.000 1.077 95 V CA -0.924 61.396 62.300 0.032 0.000 0.910 95 V CB 1.480 33.307 31.823 0.007 0.000 1.008 95 V HN 0.824 nan 8.190 nan 0.000 0.424 96 H N 5.500 124.576 119.070 0.010 0.000 2.690 96 H HA 0.640 5.198 4.556 0.004 0.000 0.314 96 H C -0.544 174.796 175.328 0.021 0.000 1.069 96 H CA -0.602 55.459 56.048 0.022 0.000 1.436 96 H CB 0.865 30.637 29.762 0.017 0.000 1.462 96 H HN 0.686 nan 8.280 nan 0.000 0.511 97 I N 5.439 125.569 120.570 -0.734 0.000 2.377 97 I HA 0.199 4.370 4.170 0.003 0.000 0.293 97 I C 0.039 175.838 176.117 -0.530 0.000 0.987 97 I CA -0.800 60.245 61.300 -0.427 0.000 1.185 97 I CB 0.793 38.687 38.000 -0.177 0.000 1.341 97 I HN 0.745 nan 8.210 nan 0.000 0.455 98 N N 3.999 122.574 118.700 -0.208 0.000 2.469 98 N HA 0.214 4.955 4.740 0.003 0.000 0.286 98 N C 0.458 175.954 175.510 -0.023 0.000 1.275 98 N CA -0.742 52.276 53.050 -0.054 0.000 0.790 98 N CB 1.136 39.671 38.487 0.079 0.000 1.446 98 N HN 0.234 nan 8.380 nan 0.000 0.501 99 K N -1.012 119.390 120.400 0.003 0.000 2.160 99 K HA -0.163 4.159 4.320 0.003 0.000 0.206 99 K C 0.560 177.160 176.600 -0.000 0.000 1.047 99 K CA 1.856 58.145 56.287 0.003 0.000 0.930 99 K CB -1.364 31.142 32.500 0.009 0.000 0.720 99 K HN 0.653 nan 8.250 nan 0.000 0.450 100 D N 1.047 121.448 120.400 0.002 0.000 2.310 100 D HA -0.061 4.581 4.640 0.003 0.000 0.212 100 D C 1.271 177.562 176.300 -0.016 0.000 0.965 100 D CA 1.071 55.068 54.000 -0.005 0.000 0.879 100 D CB -0.302 40.496 40.800 -0.003 0.000 0.921 100 D HN 0.467 nan 8.370 nan 0.000 0.510 101 D N 0.100 120.489 120.400 -0.018 0.000 2.249 101 D HA -0.024 4.617 4.640 0.003 0.000 0.205 101 D C 0.938 177.233 176.300 -0.008 0.000 0.962 101 D CA 0.118 54.104 54.000 -0.023 0.000 0.860 101 D CB 0.589 41.369 40.800 -0.034 0.000 0.955 101 D HN 0.181 nan 8.370 nan 0.000 0.505 102 I N 2.454 123.023 120.570 -0.003 0.000 2.618 102 I HA 0.029 4.201 4.170 0.003 0.000 0.284 102 I C 0.799 176.926 176.117 0.017 0.000 1.146 102 I CA -0.054 61.251 61.300 0.008 0.000 1.425 102 I CB 0.150 38.152 38.000 0.003 0.000 1.383 102 I HN -0.244 nan 8.210 nan 0.000 0.562 103 V N 2.540 122.475 119.914 0.035 0.000 3.102 103 V HA 0.908 5.029 4.120 0.003 0.000 0.312 103 V C 0.196 176.322 176.094 0.053 0.000 1.135 103 V CA -1.225 61.109 62.300 0.058 0.000 1.022 103 V CB 1.350 33.227 31.823 0.089 0.000 1.056 103 V HN 0.890 nan 8.190 nan 0.000 0.436 104 A N 1.003 123.862 122.820 0.065 0.000 2.507 104 A HA 0.527 4.848 4.320 0.003 0.000 0.235 104 A C -0.169 177.469 177.584 0.090 0.000 1.070 104 A CA 0.415 52.422 52.037 -0.051 0.000 0.768 104 A CB -0.983 18.032 19.000 0.024 0.000 1.011 104 A HN 1.914 nan 8.150 nan 0.000 0.502 105 Y N -0.202 120.117 120.300 0.032 0.000 2.973 105 Y HA -0.143 4.419 4.550 0.020 0.000 0.153 105 Y C 0.529 176.453 175.900 0.041 0.000 1.748 105 Y CA 0.785 58.907 58.100 0.036 0.000 0.920 105 Y CB -2.324 36.157 38.460 0.036 0.000 1.478 105 Y HN 0.532 nan 8.280 nan 0.000 0.366 106 S N 1.407 117.167 115.700 0.099 0.000 2.300 106 S HA 0.219 4.691 4.470 0.003 0.000 0.172 106 S C -1.346 173.276 174.600 0.036 0.000 1.484 106 S CA -0.643 57.598 58.200 0.070 0.000 1.265 106 S CB 1.109 64.337 63.200 0.048 0.000 1.313 106 S HN 0.337 nan 8.310 nan 0.000 0.387 107 P HA -0.057 nan 4.420 nan 0.000 0.219 107 P C 0.998 178.261 177.300 -0.062 0.000 1.146 107 P CA 0.890 63.988 63.100 -0.004 0.000 0.808 107 P CB 0.132 31.849 31.700 0.030 0.000 0.779 108 I N -1.208 119.327 120.570 -0.058 0.000 2.681 108 I HA -0.028 4.144 4.170 0.003 0.000 0.247 108 I C 2.471 178.662 176.117 0.124 0.000 1.091 108 I CA 0.445 61.722 61.300 -0.037 0.000 1.442 108 I CB -1.436 36.492 38.000 -0.121 0.000 1.219 108 I HN -0.111 nan 8.210 nan 0.000 0.451 109 L N 1.746 123.014 121.223 0.075 0.000 2.187 109 L HA -0.203 4.138 4.340 0.003 0.000 0.213 109 L C 2.587 179.544 176.870 0.144 0.000 1.100 109 L CA 1.776 56.677 54.840 0.101 0.000 0.765 109 L CB -1.094 40.967 42.059 0.004 0.000 0.904 109 L HN 0.500 nan 8.230 nan 0.000 0.437 110 E N 0.134 120.381 120.200 0.077 0.000 2.130 110 E HA -0.241 4.111 4.350 0.003 0.000 0.196 110 E C 1.428 178.049 176.600 0.035 0.000 0.998 110 E CA 1.047 57.470 56.400 0.038 0.000 0.806 110 E CB -0.271 29.432 29.700 0.005 0.000 0.738 110 E HN 0.371 nan 8.360 nan 0.000 0.459 111 K N -0.003 120.419 120.400 0.036 0.000 2.555 111 K HA -0.066 4.256 4.320 0.003 0.000 0.193 111 K C 0.554 177.062 176.600 -0.154 0.000 1.032 111 K CA 0.630 56.872 56.287 -0.074 0.000 1.004 111 K CB -0.039 32.370 32.500 -0.153 0.000 0.804 111 K HN 0.371 nan 8.250 nan 0.000 0.496 112 Y N 0.590 120.861 120.300 -0.048 0.000 2.524 112 Y HA 0.086 4.636 4.550 -0.000 0.000 0.266 112 Y C 0.544 176.398 175.900 -0.077 0.000 1.180 112 Y CA -0.582 57.484 58.100 -0.057 0.000 1.244 112 Y CB 0.475 38.898 38.460 -0.062 0.000 1.125 112 Y HN -0.320 nan 8.280 nan 0.000 0.524 113 V N 1.010 120.950 119.914 0.043 0.000 2.557 113 V HA 0.099 4.220 4.120 0.003 0.000 0.301 113 V C 1.314 177.409 176.094 0.003 0.000 1.026 113 V CA 1.232 63.533 62.300 0.003 0.000 1.137 113 V CB 0.049 31.874 31.823 0.002 0.000 0.917 113 V HN 0.724 nan 8.190 nan 0.000 0.484 114 G N 3.973 112.765 108.800 -0.012 0.000 2.179 114 G HA2 -0.264 3.698 3.960 0.003 0.000 0.257 114 G HA3 -0.264 3.698 3.960 0.003 0.000 0.257 114 G C 0.128 175.123 174.900 0.158 0.000 1.010 114 G CA 0.790 45.954 45.100 0.107 0.000 0.736 114 G HN 0.659 nan 8.290 nan 0.000 0.513 115 K N -0.521 119.890 120.400 0.018 0.000 2.316 115 K HA 0.597 4.919 4.320 0.003 0.000 0.234 115 K C -0.891 175.774 176.600 0.107 0.000 1.054 115 K CA -1.058 55.294 56.287 0.109 0.000 0.879 115 K CB 1.097 33.648 32.500 0.085 0.000 1.252 115 K HN 0.036 nan 8.250 nan 0.000 0.471 116 D N 0.854 121.373 120.400 0.198 0.000 2.228 116 D HA 0.443 5.085 4.640 0.003 0.000 0.247 116 D C -0.745 175.660 176.300 0.174 0.000 0.995 116 D CA -0.309 53.790 54.000 0.166 0.000 0.903 116 D CB 1.717 42.612 40.800 0.159 0.000 1.205 116 D HN 0.296 nan 8.370 nan 0.000 0.459 117 I N 0.277 120.870 120.570 0.037 0.000 2.865 117 I HA 0.247 4.419 4.170 0.003 0.000 0.302 117 I C -0.203 175.880 176.117 -0.057 0.000 1.140 117 I CA -0.571 60.680 61.300 -0.081 0.000 1.021 117 I CB 2.189 39.899 38.000 -0.483 0.000 1.233 117 I HN 0.378 nan 8.210 nan 0.000 0.427 118 T N 3.585 118.108 114.554 -0.051 0.000 2.882 118 T HA 0.342 4.694 4.350 0.003 0.000 0.287 118 T C 1.407 176.070 174.700 -0.061 0.000 1.014 118 T CA -0.743 61.328 62.100 -0.048 0.000 1.049 118 T CB 1.216 70.056 68.868 -0.048 0.000 1.001 118 T HN 0.551 nan 8.240 nan 0.000 0.525 119 L N 0.406 121.596 121.223 -0.055 0.000 2.079 119 L HA -0.117 4.225 4.340 0.003 0.000 0.210 119 L C 2.857 179.721 176.870 -0.011 0.000 1.081 119 L CA 1.777 56.596 54.840 -0.035 0.000 0.752 119 L CB -0.711 41.327 42.059 -0.036 0.000 0.896 119 L HN 0.830 nan 8.230 nan 0.000 0.433 120 K N 0.791 121.156 120.400 -0.057 0.000 2.002 120 K HA -0.160 4.162 4.320 0.003 0.000 0.209 120 K C 2.180 178.857 176.600 0.127 0.000 1.048 120 K CA 1.448 57.719 56.287 -0.026 0.000 0.930 120 K CB -0.155 32.208 32.500 -0.228 0.000 0.714 120 K HN 0.208 nan 8.250 nan 0.000 0.438 121 A N 1.189 124.034 122.820 0.041 0.000 1.969 121 A HA -0.074 4.247 4.320 0.003 0.000 0.218 121 A C 2.111 179.693 177.584 -0.003 0.000 1.169 121 A CA 1.139 53.196 52.037 0.034 0.000 0.635 121 A CB -0.580 18.410 19.000 -0.017 0.000 0.810 121 A HN 0.353 nan 8.150 nan 0.000 0.445 122 L N -0.677 120.527 121.223 -0.032 0.000 1.970 122 L HA -0.240 4.102 4.340 0.003 0.000 0.212 122 L C 2.512 179.409 176.870 0.045 0.000 1.071 122 L CA 1.813 56.636 54.840 -0.029 0.000 0.751 122 L CB -0.536 41.508 42.059 -0.025 0.000 0.889 122 L HN 0.379 nan 8.230 nan 0.000 0.432 123 I N -0.365 120.267 120.570 0.103 0.000 2.208 123 I HA -0.319 3.852 4.170 0.003 0.000 0.245 123 I C 2.527 178.697 176.117 0.089 0.000 1.097 123 I CA 1.535 62.911 61.300 0.126 0.000 1.363 123 I CB -0.377 37.773 38.000 0.249 0.000 1.051 123 I HN 0.335 nan 8.210 nan 0.000 0.413 124 E N 1.055 121.336 120.200 0.135 0.000 2.106 124 E HA -0.197 4.155 4.350 0.003 0.000 0.192 124 E C 2.348 179.037 176.600 0.148 0.000 0.984 124 E CA 1.278 57.745 56.400 0.111 0.000 0.806 124 E CB -0.303 29.506 29.700 0.182 0.000 0.750 124 E HN 0.555 nan 8.360 nan 0.000 0.458 125 A N 1.534 124.433 122.820 0.131 0.000 1.877 125 A HA -0.202 4.120 4.320 0.003 0.000 0.216 125 A C 2.361 180.038 177.584 0.154 0.000 1.186 125 A CA 1.812 53.936 52.037 0.145 0.000 0.620 125 A CB -0.674 18.344 19.000 0.029 0.000 0.822 125 A HN 0.228 nan 8.150 nan 0.000 0.443 126 S N -1.067 114.691 115.700 0.097 0.000 2.356 126 S HA -0.150 4.322 4.470 0.003 0.000 0.223 126 S C 2.077 176.724 174.600 0.079 0.000 1.032 126 S CA 1.903 60.154 58.200 0.085 0.000 1.005 126 S CB -0.344 62.896 63.200 0.067 0.000 0.867 126 S HN 0.431 nan 8.310 nan 0.000 0.449 127 M N 0.436 120.068 119.600 0.053 0.000 2.287 127 M HA 0.055 4.537 4.480 0.003 0.000 0.266 127 M C 2.181 178.484 176.300 0.005 0.000 1.079 127 M CA 1.180 56.490 55.300 0.017 0.000 1.146 127 M CB -1.866 30.713 32.600 -0.034 0.000 1.374 127 M HN 0.299 nan 8.290 nan 0.000 0.435 128 T N -0.795 113.773 114.554 0.023 0.000 2.852 128 T HA -0.035 4.317 4.350 0.003 0.000 0.256 128 T C 1.301 175.901 174.700 -0.166 0.000 1.038 128 T CA 1.107 63.158 62.100 -0.081 0.000 1.141 128 T CB -0.139 68.687 68.868 -0.070 0.000 0.869 128 T HN 0.283 nan 8.240 nan 0.000 0.439 129 Y N 0.505 120.822 120.300 0.029 0.000 2.467 129 Y HA 0.446 4.996 4.550 -0.000 0.000 0.250 129 Y C 1.336 177.262 175.900 0.044 0.000 1.155 129 Y CA -0.460 57.664 58.100 0.040 0.000 1.249 129 Y CB 0.480 38.971 38.460 0.050 0.000 1.146 129 Y HN 0.039 nan 8.280 nan 0.000 0.524 130 S N 1.509 117.306 115.700 0.162 0.000 3.749 130 S HA -0.216 4.255 4.470 0.003 0.000 0.348 130 S C -0.214 174.464 174.600 0.130 0.000 1.045 130 S CA 0.419 58.685 58.200 0.111 0.000 1.051 130 S CB -1.352 61.890 63.200 0.070 0.000 0.898 130 S HN 0.582 nan 8.310 nan 0.000 0.472 131 D N 0.833 121.320 120.400 0.145 0.000 2.434 131 D HA 0.081 4.723 4.640 0.003 0.000 0.252 131 D C 1.341 177.705 176.300 0.108 0.000 1.185 131 D CA -0.093 53.981 54.000 0.124 0.000 0.886 131 D CB 0.382 41.238 40.800 0.094 0.000 1.148 131 D HN 0.414 nan 8.370 nan 0.000 0.483 132 N N 2.322 121.096 118.700 0.124 0.000 2.171 132 N HA -0.116 4.625 4.740 0.003 0.000 0.184 132 N C 1.597 177.170 175.510 0.106 0.000 1.021 132 N CA 1.052 54.175 53.050 0.121 0.000 0.854 132 N CB -0.241 38.336 38.487 0.151 0.000 0.994 132 N HN 0.461 nan 8.380 nan 0.000 0.426 133 T N 1.409 116.014 114.554 0.085 0.000 2.684 133 T HA -0.096 4.256 4.350 0.003 0.000 0.267 133 T C 2.031 176.758 174.700 0.044 0.000 1.036 133 T CA 1.482 63.616 62.100 0.057 0.000 1.148 133 T CB -0.413 68.473 68.868 0.030 0.000 0.863 133 T HN 0.326 nan 8.240 nan 0.000 0.436 134 A N 2.101 124.941 122.820 0.034 0.000 1.883 134 A HA -0.224 4.098 4.320 0.003 0.000 0.217 134 A C 2.173 179.788 177.584 0.052 0.000 1.186 134 A CA 2.259 54.309 52.037 0.020 0.000 0.624 134 A CB -1.064 17.945 19.000 0.015 0.000 0.822 134 A HN 0.559 nan 8.150 nan 0.000 0.444 135 N N 0.189 118.934 118.700 0.076 0.000 2.104 135 N HA -0.193 4.548 4.740 0.003 0.000 0.190 135 N C 1.501 177.082 175.510 0.119 0.000 1.024 135 N CA 2.098 55.202 53.050 0.090 0.000 0.853 135 N CB -0.328 38.214 38.487 0.092 0.000 1.008 135 N HN 0.463 nan 8.380 nan 0.000 0.424 136 N N 0.410 119.201 118.700 0.152 0.000 2.084 136 N HA -0.100 4.642 4.740 0.003 0.000 0.190 136 N C 1.378 176.992 175.510 0.173 0.000 1.030 136 N CA 0.833 54.024 53.050 0.235 0.000 0.849 136 N CB -0.241 38.369 38.487 0.205 0.000 1.012 136 N HN 0.223 nan 8.380 nan 0.000 0.423 137 K N 0.978 121.431 120.400 0.089 0.000 2.147 137 K HA 0.002 4.324 4.320 0.003 0.000 0.205 137 K C 2.082 178.721 176.600 0.065 0.000 1.049 137 K CA 0.470 56.790 56.287 0.054 0.000 0.936 137 K CB -0.398 32.109 32.500 0.012 0.000 0.722 137 K HN 0.292 nan 8.250 nan 0.000 0.446 138 I N 0.443 121.055 120.570 0.070 0.000 2.142 138 I HA -0.290 3.881 4.170 0.003 0.000 0.240 138 I C 2.171 178.336 176.117 0.079 0.000 1.078 138 I CA 1.130 62.469 61.300 0.065 0.000 1.343 138 I CB -0.321 37.715 38.000 0.059 0.000 1.046 138 I HN 0.006 nan 8.210 nan 0.000 0.405 139 I N 0.689 121.326 120.570 0.111 0.000 2.264 139 I HA -0.302 3.870 4.170 0.003 0.000 0.248 139 I C 2.506 178.712 176.117 0.148 0.000 1.111 139 I CA 1.417 62.785 61.300 0.113 0.000 1.382 139 I CB -0.429 37.628 38.000 0.096 0.000 1.060 139 I HN 0.143 nan 8.210 nan 0.000 0.418 140 K N 0.304 120.809 120.400 0.175 0.000 2.025 140 K HA -0.153 4.169 4.320 0.003 0.000 0.207 140 K C 2.021 178.670 176.600 0.082 0.000 1.049 140 K CA 1.109 57.477 56.287 0.135 0.000 0.933 140 K CB -0.355 32.196 32.500 0.086 0.000 0.714 140 K HN 0.296 nan 8.250 nan 0.000 0.438 141 E N 1.165 121.405 120.200 0.065 0.000 2.085 141 E HA -0.148 4.204 4.350 0.003 0.000 0.194 141 E C 2.099 178.725 176.600 0.042 0.000 0.994 141 E CA 0.971 57.398 56.400 0.045 0.000 0.801 141 E CB -0.307 29.414 29.700 0.035 0.000 0.743 141 E HN 0.353 nan 8.360 nan 0.000 0.453 142 I N -0.410 120.188 120.570 0.046 0.000 2.567 142 I HA -0.164 4.008 4.170 0.003 0.000 0.257 142 I C 1.496 177.636 176.117 0.039 0.000 1.184 142 I CA 1.100 62.422 61.300 0.036 0.000 1.451 142 I CB -0.130 37.889 38.000 0.031 0.000 1.089 142 I HN 0.247 nan 8.210 nan 0.000 0.441 143 G N 0.497 109.329 108.800 0.054 0.000 2.159 143 G HA2 0.090 4.052 3.960 0.003 0.000 0.170 143 G HA3 0.090 4.052 3.960 0.003 0.000 0.170 143 G C 0.454 175.402 174.900 0.080 0.000 1.007 143 G CA -0.379 44.756 45.100 0.058 0.000 0.672 143 G HN 0.954 nan 8.290 nan 0.000 0.507 144 G N -1.083 107.784 108.800 0.112 0.000 2.619 144 G HA2 0.106 4.068 3.960 0.003 0.000 0.686 144 G HA3 0.106 4.068 3.960 0.003 0.000 0.686 144 G C 0.685 175.622 174.900 0.062 0.000 1.256 144 G CA -0.252 44.942 45.100 0.156 0.000 0.826 144 G HN 0.775 nan 8.290 nan 0.000 0.619 145 I N 0.435 121.012 120.570 0.012 0.000 2.423 145 I HA -0.191 3.980 4.170 0.003 0.000 0.254 145 I C 2.736 178.842 176.117 -0.020 0.000 1.151 145 I CA 2.197 63.446 61.300 -0.084 0.000 1.421 145 I CB -0.726 37.178 38.000 -0.159 0.000 1.079 145 I HN 0.677 nan 8.210 nan 0.000 0.431 146 K N 0.871 121.280 120.400 0.015 0.000 2.002 146 K HA -0.156 4.165 4.320 0.003 0.000 0.209 146 K C 2.109 178.720 176.600 0.017 0.000 1.048 146 K CA 1.084 57.385 56.287 0.025 0.000 0.930 146 K CB -0.173 32.353 32.500 0.044 0.000 0.714 146 K HN 0.096 nan 8.250 nan 0.000 0.438 147 K N 0.794 121.206 120.400 0.021 0.000 2.103 147 K HA -0.009 4.312 4.320 0.003 0.000 0.204 147 K C 2.257 178.859 176.600 0.003 0.000 1.052 147 K CA 0.796 57.092 56.287 0.015 0.000 0.945 147 K CB -0.455 32.059 32.500 0.022 0.000 0.722 147 K HN -0.003 nan 8.250 nan 0.000 0.443 148 V N 1.717 121.628 119.914 -0.005 0.000 2.261 148 V HA -0.268 3.854 4.120 0.003 0.000 0.246 148 V C 2.508 178.591 176.094 -0.019 0.000 1.047 148 V CA 1.943 64.231 62.300 -0.020 0.000 1.015 148 V CB -0.423 31.378 31.823 -0.036 0.000 0.642 148 V HN 0.267 nan 8.190 nan 0.000 0.446 149 K N 0.115 120.509 120.400 -0.010 0.000 2.063 149 K HA -0.254 4.068 4.320 0.003 0.000 0.208 149 K C 2.299 178.898 176.600 -0.001 0.000 1.048 149 K CA 1.913 58.200 56.287 -0.001 0.000 0.928 149 K CB -0.410 32.095 32.500 0.009 0.000 0.713 149 K HN 0.532 nan 8.250 nan 0.000 0.442 150 Q N -0.012 119.789 119.800 0.001 0.000 2.061 150 Q HA -0.256 4.086 4.340 0.003 0.000 0.204 150 Q C 2.128 178.126 176.000 -0.004 0.000 0.984 150 Q CA 1.855 57.658 55.803 0.001 0.000 0.846 150 Q CB -0.157 28.585 28.738 0.005 0.000 0.902 150 Q HN 0.145 nan 8.270 nan 0.000 0.421 151 R N 0.485 120.980 120.500 -0.009 0.000 2.081 151 R HA -0.084 4.258 4.340 0.003 0.000 0.235 151 R C 2.276 178.562 176.300 -0.024 0.000 1.131 151 R CA 1.420 57.511 56.100 -0.015 0.000 0.960 151 R CB -0.729 29.560 30.300 -0.018 0.000 0.856 151 R HN 0.381 nan 8.270 nan 0.000 0.436 152 L N 0.577 121.783 121.223 -0.029 0.000 2.046 152 L HA -0.208 4.134 4.340 0.003 0.000 0.208 152 L C 2.329 179.185 176.870 -0.024 0.000 1.077 152 L CA 2.071 56.889 54.840 -0.038 0.000 0.747 152 L CB -0.529 41.508 42.059 -0.036 0.000 0.896 152 L HN 0.278 nan 8.230 nan 0.000 0.432 153 K N 0.171 120.563 120.400 -0.013 0.000 2.097 153 K HA -0.170 4.152 4.320 0.003 0.000 0.205 153 K C 1.663 178.258 176.600 -0.008 0.000 1.050 153 K CA 1.452 57.735 56.287 -0.007 0.000 0.938 153 K CB -0.369 32.131 32.500 -0.001 0.000 0.718 153 K HN 0.267 nan 8.250 nan 0.000 0.442 154 E N 0.910 121.104 120.200 -0.010 0.000 2.153 154 E HA -0.119 4.233 4.350 0.003 0.000 0.194 154 E C 1.731 178.324 176.600 -0.013 0.000 0.988 154 E CA 1.250 57.644 56.400 -0.009 0.000 0.811 154 E CB -0.224 29.471 29.700 -0.008 0.000 0.746 154 E HN 0.342 nan 8.360 nan 0.000 0.466 155 L N -0.512 120.699 121.223 -0.020 0.000 2.554 155 L HA 0.150 4.492 4.340 0.003 0.000 0.226 155 L C 1.411 178.268 176.870 -0.022 0.000 1.137 155 L CA 0.411 55.236 54.840 -0.025 0.000 0.863 155 L CB -0.016 42.020 42.059 -0.039 0.000 0.985 155 L HN 0.265 nan 8.230 nan 0.000 0.451 156 G N -0.066 108.723 108.800 -0.017 0.000 2.132 156 G HA2 -0.267 3.694 3.960 0.003 0.000 0.234 156 G HA3 -0.267 3.694 3.960 0.003 0.000 0.234 156 G C -0.071 174.819 174.900 -0.017 0.000 0.989 156 G CA 0.078 45.170 45.100 -0.014 0.000 0.676 156 G HN 0.335 nan 8.290 nan 0.000 0.522 157 D N 0.640 121.028 120.400 -0.021 0.000 2.441 157 D HA 0.404 5.046 4.640 0.003 0.000 0.221 157 D C 1.321 177.620 176.300 -0.001 0.000 1.156 157 D CA -0.455 53.534 54.000 -0.018 0.000 0.896 157 D CB 0.429 41.205 40.800 -0.039 0.000 1.028 157 D HN 0.230 nan 8.370 nan 0.000 0.509 158 K N 2.452 122.856 120.400 0.007 0.000 2.372 158 K HA 0.114 4.436 4.320 0.003 0.000 0.200 158 K C 1.116 177.734 176.600 0.031 0.000 1.022 158 K CA -0.056 56.240 56.287 0.016 0.000 1.125 158 K CB 1.127 33.634 32.500 0.012 0.000 0.855 158 K HN 0.226 nan 8.250 nan 0.000 0.524 159 V N 0.821 120.761 119.914 0.043 0.000 2.627 159 V HA -0.030 4.091 4.120 0.003 0.000 0.239 159 V C 0.733 176.895 176.094 0.114 0.000 1.077 159 V CA 0.744 63.086 62.300 0.070 0.000 1.103 159 V CB -0.135 31.731 31.823 0.072 0.000 0.802 159 V HN 0.148 nan 8.190 nan 0.000 0.482 160 T N 3.021 117.658 114.554 0.138 0.000 2.822 160 T HA -0.016 4.336 4.350 0.003 0.000 0.288 160 T C 0.199 175.011 174.700 0.187 0.000 0.991 160 T CA 0.764 62.994 62.100 0.216 0.000 1.176 160 T CB -0.312 68.645 68.868 0.147 0.000 0.951 160 T HN 0.381 nan 8.240 nan 0.000 0.526 161 N N 4.459 123.323 118.700 0.272 0.000 2.904 161 N HA 0.269 5.010 4.740 0.003 0.000 0.257 161 N C -2.738 172.888 175.510 0.193 0.000 1.363 161 N CA -2.111 51.043 53.050 0.174 0.000 0.856 161 N CB 0.946 39.499 38.487 0.110 0.000 1.166 161 N HN 0.251 nan 8.380 nan 0.000 0.499 162 P HA 0.088 nan 4.420 nan 0.000 0.281 162 P C -0.027 177.310 177.300 0.062 0.000 1.286 162 P CA -0.130 63.068 63.100 0.164 0.000 0.772 162 P CB 1.943 33.701 31.700 0.097 0.000 0.862 163 V N 4.172 124.112 119.914 0.044 0.000 3.058 163 V HA 0.206 4.328 4.120 0.003 0.000 0.233 163 V C 1.224 177.325 176.094 0.012 0.000 1.255 163 V CA 0.833 63.147 62.300 0.024 0.000 1.267 163 V CB -0.241 31.603 31.823 0.034 0.000 1.049 163 V HN 0.406 nan 8.190 nan 0.000 0.486 164 R N -1.498 119.015 120.500 0.021 0.000 2.782 164 R HA 0.575 4.916 4.340 0.003 0.000 0.258 164 R C -1.150 175.150 176.300 -0.001 0.000 1.055 164 R CA -0.542 55.599 56.100 0.068 0.000 1.065 164 R CB 1.095 31.464 30.300 0.116 0.000 1.172 164 R HN 0.168 nan 8.270 nan 0.000 0.510 165 Y N 0.453 120.804 120.300 0.085 0.000 2.436 165 Y HA 0.128 4.679 4.550 0.001 0.000 0.336 165 Y C 0.837 176.789 175.900 0.088 0.000 1.318 165 Y CA -0.301 57.849 58.100 0.084 0.000 1.493 165 Y CB 0.665 39.167 38.460 0.071 0.000 1.547 165 Y HN 0.279 nan 8.280 nan 0.000 0.549 166 E N 1.421 121.779 120.200 0.263 0.000 2.366 166 E HA 0.108 4.460 4.350 0.003 0.000 0.266 166 E C 0.644 177.355 176.600 0.185 0.000 1.051 166 E CA 0.066 56.572 56.400 0.177 0.000 0.884 166 E CB 1.182 30.973 29.700 0.152 0.000 1.006 166 E HN 0.655 nan 8.360 nan 0.000 0.417 167 I N -1.466 119.200 120.570 0.159 0.000 3.860 167 I HA 0.054 4.226 4.170 0.003 0.000 0.319 167 I C 1.433 177.588 176.117 0.064 0.000 1.279 167 I CA 0.066 61.427 61.300 0.102 0.000 1.220 167 I CB 0.034 38.099 38.000 0.109 0.000 1.027 167 I HN 0.312 nan 8.210 nan 0.000 0.428 168 E N 2.252 122.565 120.200 0.188 0.000 2.114 168 E HA -0.241 4.110 4.350 0.003 0.000 0.199 168 E C 2.133 178.860 176.600 0.212 0.000 1.008 168 E CA 2.303 58.900 56.400 0.328 0.000 0.810 168 E CB -0.383 29.487 29.700 0.283 0.000 0.739 168 E HN 0.714 nan 8.360 nan 0.000 0.456 169 L N 0.182 121.473 121.223 0.114 0.000 2.450 169 L HA -0.149 4.193 4.340 0.003 0.000 0.225 169 L C 1.148 177.999 176.870 -0.032 0.000 1.145 169 L CA 1.585 56.452 54.840 0.044 0.000 0.801 169 L CB -0.448 41.638 42.059 0.045 0.000 0.924 169 L HN 0.011 nan 8.230 nan 0.000 0.447 170 N N -1.175 117.464 118.700 -0.101 0.000 2.467 170 N HA -0.049 4.693 4.740 0.003 0.000 0.184 170 N C -0.339 175.044 175.510 -0.211 0.000 1.106 170 N CA 0.398 53.331 53.050 -0.195 0.000 0.892 170 N CB -0.133 38.188 38.487 -0.276 0.000 0.969 170 N HN 0.446 nan 8.380 nan 0.000 0.454 171 Y N 1.060 121.392 120.300 0.053 0.000 2.627 171 Y HA 0.095 4.642 4.550 -0.006 0.000 0.347 171 Y C -0.062 175.894 175.900 0.094 0.000 1.099 171 Y CA -0.879 57.262 58.100 0.068 0.000 1.408 171 Y CB -0.678 37.807 38.460 0.042 0.000 1.247 171 Y HN 0.019 nan 8.280 nan 0.000 0.506 172 Y N 1.862 122.231 120.300 0.115 0.000 2.308 172 Y HA 0.571 5.121 4.550 -0.000 0.000 0.329 172 Y C -0.328 175.645 175.900 0.122 0.000 1.111 172 Y CA -1.039 57.093 58.100 0.052 0.000 1.179 172 Y CB 1.433 39.889 38.460 -0.005 0.000 1.201 172 Y HN 0.338 nan 8.280 nan 0.000 0.483 173 S N 7.083 122.306 115.700 -0.796 0.000 2.672 173 S HA 0.399 4.871 4.470 0.003 0.000 0.291 173 S C -2.256 171.679 174.600 -1.109 0.000 1.145 173 S CA -1.667 56.030 58.200 -0.839 0.000 1.013 173 S CB 1.504 64.514 63.200 -0.316 0.000 1.017 173 S HN 0.587 nan 8.310 nan 0.000 0.487 174 P HA -0.014 nan 4.420 nan 0.000 0.226 174 P C 0.867 177.955 177.300 -0.353 0.000 1.146 174 P CA 0.653 63.351 63.100 -0.670 0.000 0.773 174 P CB 0.182 31.489 31.700 -0.654 0.000 0.772 175 K N -1.789 118.419 120.400 -0.320 0.000 2.367 175 K HA 0.211 4.532 4.320 0.003 0.000 0.194 175 K C 1.117 177.635 176.600 -0.135 0.000 1.027 175 K CA 0.089 56.264 56.287 -0.186 0.000 1.075 175 K CB 0.175 32.586 32.500 -0.148 0.000 0.845 175 K HN 0.135 nan 8.250 nan 0.000 0.529 176 S N 0.017 115.633 115.700 -0.141 0.000 2.501 176 S HA 0.503 4.975 4.470 0.003 0.000 0.301 176 S C 0.752 175.327 174.600 -0.041 0.000 1.096 176 S CA -0.193 57.961 58.200 -0.077 0.000 1.063 176 S CB 1.621 64.782 63.200 -0.064 0.000 1.042 176 S HN 0.296 nan 8.310 nan 0.000 0.494 177 K N 3.122 123.508 120.400 -0.023 0.000 2.458 177 K HA 0.274 4.595 4.320 0.003 0.000 0.194 177 K C 0.440 177.037 176.600 -0.005 0.000 1.024 177 K CA 0.312 56.595 56.287 -0.007 0.000 1.108 177 K CB -0.506 31.993 32.500 -0.001 0.000 0.846 177 K HN 0.665 nan 8.250 nan 0.000 0.518 178 K N 2.458 122.854 120.400 -0.007 0.000 2.402 178 K HA 0.046 4.367 4.320 0.003 0.000 0.285 178 K C -0.831 175.725 176.600 -0.073 0.000 1.054 178 K CA 0.210 56.490 56.287 -0.011 0.000 1.001 178 K CB 0.353 32.857 32.500 0.006 0.000 0.946 178 K HN 0.456 nan 8.250 nan 0.000 0.473 179 D N 1.337 121.678 120.400 -0.099 0.000 2.716 179 D HA -0.143 4.499 4.640 0.003 0.000 0.239 179 D C -0.193 175.586 176.300 -0.869 0.000 1.125 179 D CA 1.280 55.058 54.000 -0.369 0.000 0.681 179 D CB -1.393 39.209 40.800 -0.330 0.000 1.070 179 D HN 0.725 nan 8.370 nan 0.000 0.432 180 T N -3.769 110.565 114.554 -0.366 0.000 2.901 180 T HA 0.748 5.099 4.350 0.003 0.000 0.293 180 T C -0.297 174.502 174.700 0.165 0.000 1.084 180 T CA -0.458 61.484 62.100 -0.263 0.000 1.008 180 T CB 3.315 72.103 68.868 -0.134 0.000 1.170 180 T HN 0.116 nan 8.240 nan 0.000 0.509 181 S N -0.181 115.655 115.700 0.227 0.000 2.656 181 S HA 0.768 5.240 4.470 0.003 0.000 0.273 181 S C -0.797 174.022 174.600 0.366 0.000 1.168 181 S CA -0.300 58.125 58.200 0.374 0.000 0.817 181 S CB 1.373 64.954 63.200 0.635 0.000 1.146 181 S HN 1.413 nan 8.310 nan 0.000 0.475 182 T N 0.501 115.262 114.554 0.344 0.000 2.929 182 T HA 0.594 4.946 4.350 0.003 0.000 0.284 182 T C -2.216 172.656 174.700 0.288 0.000 1.014 182 T CA -1.749 60.544 62.100 0.321 0.000 1.051 182 T CB 1.099 70.070 68.868 0.171 0.000 1.028 182 T HN 0.311 nan 8.240 nan 0.000 0.485 183 P HA -0.092 nan 4.420 nan 0.000 0.216 183 P C 1.549 178.769 177.300 -0.134 0.000 1.150 183 P CA 1.607 64.600 63.100 -0.178 0.000 0.843 183 P CB -0.185 31.424 31.700 -0.152 0.000 0.787 184 A N -0.084 122.642 122.820 -0.158 0.000 1.854 184 A HA -0.025 4.297 4.320 0.003 0.000 0.214 184 A C 2.370 179.690 177.584 -0.441 0.000 1.192 184 A CA 2.029 53.746 52.037 -0.534 0.000 0.611 184 A CB -1.616 17.188 19.000 -0.327 0.000 0.832 184 A HN 0.178 nan 8.150 nan 0.000 0.442 185 A N -1.288 121.445 122.820 -0.144 0.000 1.883 185 A HA -0.084 4.238 4.320 0.003 0.000 0.217 185 A C 2.078 179.652 177.584 -0.016 0.000 1.186 185 A CA 1.699 53.700 52.037 -0.061 0.000 0.624 185 A CB -0.780 18.238 19.000 0.030 0.000 0.822 185 A HN 0.555 nan 8.150 nan 0.000 0.444 186 F N 0.798 120.705 119.950 -0.072 0.000 2.075 186 F HA -0.048 4.481 4.527 0.003 0.000 0.297 186 F C 2.498 178.232 175.800 -0.109 0.000 1.113 186 F CA 1.695 59.671 58.000 -0.040 0.000 1.218 186 F CB -0.728 38.310 39.000 0.064 0.000 0.984 186 F HN 0.240 nan 8.300 nan 0.000 0.472 187 G N -0.251 108.572 108.800 0.038 0.000 2.440 187 G HA2 -0.293 3.669 3.960 0.003 0.000 0.218 187 G HA3 -0.293 3.669 3.960 0.003 0.000 0.218 187 G C 1.718 176.599 174.900 -0.032 0.000 1.154 187 G CA 0.982 46.097 45.100 0.025 0.000 0.767 187 G HN 0.323 nan 8.290 nan 0.000 0.552 188 K N -0.265 120.023 120.400 -0.187 0.000 2.211 188 K HA -0.016 4.306 4.320 0.003 0.000 0.203 188 K C 2.708 179.272 176.600 -0.060 0.000 1.050 188 K CA 1.306 57.541 56.287 -0.085 0.000 0.945 188 K CB -0.153 32.267 32.500 -0.132 0.000 0.732 188 K HN 0.205 nan 8.250 nan 0.000 0.451 189 T N 1.772 116.251 114.554 -0.124 0.000 2.737 189 T HA -0.050 4.301 4.350 0.003 0.000 0.265 189 T C 1.806 176.434 174.700 -0.119 0.000 1.038 189 T CA 0.876 62.882 62.100 -0.156 0.000 1.144 189 T CB -0.117 68.594 68.868 -0.262 0.000 0.866 189 T HN 0.095 nan 8.240 nan 0.000 0.434 190 L N 1.497 122.650 121.223 -0.116 0.000 2.042 190 L HA -0.155 4.187 4.340 0.003 0.000 0.210 190 L C 2.713 179.703 176.870 0.199 0.000 1.076 190 L CA 1.265 56.135 54.840 0.048 0.000 0.749 190 L CB -0.636 41.432 42.059 0.016 0.000 0.893 190 L HN 0.399 nan 8.230 nan 0.000 0.432 191 N N 0.722 119.512 118.700 0.150 0.000 2.025 191 N HA -0.233 4.509 4.740 0.003 0.000 0.194 191 N C 1.757 177.308 175.510 0.068 0.000 1.044 191 N CA 1.605 54.746 53.050 0.151 0.000 0.851 191 N CB 0.036 38.599 38.487 0.127 0.000 1.036 191 N HN 0.311 nan 8.380 nan 0.000 0.422 192 K N 0.337 120.754 120.400 0.029 0.000 2.280 192 K HA -0.056 4.266 4.320 0.003 0.000 0.202 192 K C 2.057 178.653 176.600 -0.007 0.000 1.047 192 K CA 0.627 56.916 56.287 0.004 0.000 0.942 192 K CB 0.081 32.574 32.500 -0.011 0.000 0.739 192 K HN 0.298 nan 8.250 nan 0.000 0.457 193 L N -0.367 120.852 121.223 -0.005 0.000 2.221 193 L HA -0.002 4.339 4.340 0.003 0.000 0.202 193 L C 1.931 178.784 176.870 -0.028 0.000 1.074 193 L CA 0.730 55.559 54.840 -0.019 0.000 0.795 193 L CB 0.110 42.150 42.059 -0.031 0.000 0.960 193 L HN 0.091 nan 8.230 nan 0.000 0.458 194 I N -1.412 119.137 120.570 -0.034 0.000 3.196 194 I HA 0.045 4.217 4.170 0.003 0.000 0.248 194 I C 2.502 178.490 176.117 -0.216 0.000 1.105 194 I CA 0.852 62.056 61.300 -0.160 0.000 1.482 194 I CB -0.233 37.585 38.000 -0.303 0.000 1.400 194 I HN 0.006 nan 8.210 nan 0.000 0.464 195 A N -0.026 122.662 122.820 -0.220 0.000 1.883 195 A HA -0.220 4.102 4.320 0.003 0.000 0.217 195 A C 1.629 179.173 177.584 -0.066 0.000 1.186 195 A CA 2.070 54.014 52.037 -0.155 0.000 0.624 195 A CB -0.575 18.442 19.000 0.028 0.000 0.822 195 A HN 0.565 nan 8.150 nan 0.000 0.444 196 N N -1.049 117.634 118.700 -0.030 0.000 2.646 196 N HA 0.322 5.064 4.740 0.003 0.000 0.303 196 N C 0.257 175.757 175.510 -0.017 0.000 1.921 196 N CA 0.256 53.296 53.050 -0.017 0.000 0.872 196 N CB 0.315 38.804 38.487 0.003 0.000 1.327 196 N HN 0.386 nan 8.380 nan 0.000 0.492 197 G N 0.220 109.002 108.800 -0.029 0.000 2.890 197 G HA2 0.268 4.230 3.960 0.003 0.000 0.189 197 G HA3 0.268 4.230 3.960 0.003 0.000 0.189 197 G C 0.396 175.284 174.900 -0.019 0.000 1.342 197 G CA -0.189 44.897 45.100 -0.023 0.000 1.026 197 G HN 0.195 nan 8.290 nan 0.000 0.579 198 K N -0.417 119.974 120.400 -0.015 0.000 2.358 198 K HA 0.293 4.615 4.320 0.003 0.000 0.200 198 K C 0.355 176.952 176.600 -0.005 0.000 1.030 198 K CA -0.201 56.081 56.287 -0.009 0.000 1.097 198 K CB 0.380 32.878 32.500 -0.005 0.000 0.862 198 K HN 0.162 nan 8.250 nan 0.000 0.534 199 L N 2.786 124.003 121.223 -0.009 0.000 2.456 199 L HA 0.012 4.354 4.340 0.003 0.000 0.272 199 L C 1.046 177.915 176.870 -0.002 0.000 1.189 199 L CA -0.119 54.722 54.840 0.000 0.000 0.846 199 L CB 0.431 42.487 42.059 -0.006 0.000 1.111 199 L HN 0.184 nan 8.230 nan 0.000 0.475 200 S N 2.570 118.278 115.700 0.012 0.000 2.584 200 S HA 0.020 4.491 4.470 0.003 0.000 0.270 200 S C 1.005 175.598 174.600 -0.012 0.000 1.346 200 S CA -0.478 57.725 58.200 0.005 0.000 1.018 200 S CB 1.198 64.412 63.200 0.023 0.000 0.899 200 S HN 0.729 nan 8.310 nan 0.000 0.542 201 K N 1.282 121.663 120.400 -0.031 0.000 2.020 201 K HA -0.194 4.128 4.320 0.003 0.000 0.212 201 K C 1.911 178.464 176.600 -0.079 0.000 1.050 201 K CA 2.078 58.332 56.287 -0.054 0.000 0.929 201 K CB -0.543 31.922 32.500 -0.059 0.000 0.714 201 K HN 0.867 nan 8.250 nan 0.000 0.443 202 E N 0.814 120.941 120.200 -0.121 0.000 2.047 202 E HA -0.183 4.169 4.350 0.003 0.000 0.191 202 E C 1.844 178.381 176.600 -0.105 0.000 0.987 202 E CA 1.059 57.305 56.400 -0.257 0.000 0.799 202 E CB -0.944 28.422 29.700 -0.557 0.000 0.752 202 E HN 0.287 nan 8.360 nan 0.000 0.449 203 N N 1.561 120.297 118.700 0.060 0.000 2.043 203 N HA -0.164 4.578 4.740 0.003 0.000 0.193 203 N C 1.735 177.343 175.510 0.162 0.000 1.037 203 N CA 1.675 54.860 53.050 0.225 0.000 0.851 203 N CB -0.422 38.179 38.487 0.191 0.000 1.027 203 N HN 0.257 nan 8.380 nan 0.000 0.422 204 K N 1.185 121.615 120.400 0.051 0.000 2.074 204 K HA -0.195 4.127 4.320 0.003 0.000 0.209 204 K C 2.141 178.729 176.600 -0.019 0.000 1.048 204 K CA 1.559 57.839 56.287 -0.012 0.000 0.926 204 K CB -0.038 32.430 32.500 -0.053 0.000 0.713 204 K HN 0.040 nan 8.250 nan 0.000 0.444 205 K N -0.238 120.156 120.400 -0.009 0.000 2.116 205 K HA -0.097 4.224 4.320 0.003 0.000 0.203 205 K C 1.879 178.505 176.600 0.043 0.000 1.052 205 K CA 1.146 57.419 56.287 -0.023 0.000 0.952 205 K CB -0.782 31.680 32.500 -0.062 0.000 0.729 205 K HN 0.411 nan 8.250 nan 0.000 0.446 206 F N 1.466 121.398 119.950 -0.030 0.000 2.051 206 F HA -0.030 4.499 4.527 0.003 0.000 0.296 206 F C 1.915 177.742 175.800 0.046 0.000 1.122 206 F CA 1.854 59.885 58.000 0.051 0.000 1.201 206 F CB -0.931 38.184 39.000 0.191 0.000 0.978 206 F HN 0.189 nan 8.300 nan 0.000 0.472 207 L N 0.782 121.918 121.223 -0.144 0.000 1.990 207 L HA -0.230 4.112 4.340 0.003 0.000 0.213 207 L C 2.238 179.013 176.870 -0.158 0.000 1.072 207 L CA 2.035 56.746 54.840 -0.214 0.000 0.755 207 L CB -1.180 40.846 42.059 -0.056 0.000 0.889 207 L HN 0.321 nan 8.230 nan 0.000 0.432 208 L N -0.740 120.428 121.223 -0.092 0.000 2.131 208 L HA -0.211 4.131 4.340 0.003 0.000 0.210 208 L C 2.171 179.006 176.870 -0.058 0.000 1.092 208 L CA 1.208 56.016 54.840 -0.055 0.000 0.759 208 L CB -0.833 41.186 42.059 -0.066 0.000 0.903 208 L HN 0.289 nan 8.230 nan 0.000 0.435 209 D N 0.072 120.422 120.400 -0.084 0.000 2.178 209 D HA -0.133 4.509 4.640 0.003 0.000 0.201 209 D C 2.351 178.599 176.300 -0.086 0.000 0.980 209 D CA 1.081 55.040 54.000 -0.069 0.000 0.842 209 D CB -0.064 40.717 40.800 -0.032 0.000 0.948 209 D HN 0.264 nan 8.370 nan 0.000 0.472 210 L N -0.403 120.724 121.223 -0.159 0.000 2.109 210 L HA -0.042 4.300 4.340 0.003 0.000 0.207 210 L C 2.419 179.242 176.870 -0.079 0.000 1.086 210 L CA 0.653 55.401 54.840 -0.154 0.000 0.760 210 L CB -0.263 41.638 42.059 -0.264 0.000 0.910 210 L HN 0.020 nan 8.230 nan 0.000 0.437 211 M N -0.572 119.000 119.600 -0.046 0.000 2.175 211 M HA -0.199 4.283 4.480 0.003 0.000 0.264 211 M C 2.254 178.567 176.300 0.022 0.000 1.063 211 M CA 1.711 57.020 55.300 0.016 0.000 1.119 211 M CB -0.304 32.347 32.600 0.085 0.000 1.377 211 M HN 0.207 nan 8.290 nan 0.000 0.415 212 L N 0.098 121.329 121.223 0.014 0.000 2.005 212 L HA -0.226 4.115 4.340 0.003 0.000 0.207 212 L C 2.228 179.094 176.870 -0.007 0.000 1.072 212 L CA 1.087 55.935 54.840 0.013 0.000 0.744 212 L CB -0.747 41.308 42.059 -0.007 0.000 0.895 212 L HN 0.336 nan 8.230 nan 0.000 0.433 213 N N -0.072 118.614 118.700 -0.024 0.000 2.270 213 N HA -0.122 4.620 4.740 0.003 0.000 0.181 213 N C 0.674 176.155 175.510 -0.048 0.000 1.016 213 N CA 0.348 53.379 53.050 -0.032 0.000 0.870 213 N CB -0.848 37.621 38.487 -0.030 0.000 0.979 213 N HN 0.263 nan 8.380 nan 0.000 0.431 214 N N 2.505 121.171 118.700 -0.057 0.000 2.236 214 N HA -0.132 4.610 4.740 0.003 0.000 0.274 214 N C 0.587 176.056 175.510 -0.068 0.000 1.339 214 N CA 0.443 53.446 53.050 -0.079 0.000 0.845 214 N CB 0.489 38.942 38.487 -0.056 0.000 1.091 214 N HN -0.059 nan 8.380 nan 0.000 0.489 215 K N 1.898 122.244 120.400 -0.090 0.000 2.426 215 K HA 0.059 4.381 4.320 0.003 0.000 0.193 215 K C 1.072 177.637 176.600 -0.059 0.000 1.028 215 K CA 0.343 56.589 56.287 -0.068 0.000 1.047 215 K CB 0.131 32.588 32.500 -0.072 0.000 0.821 215 K HN 0.584 nan 8.250 nan 0.000 0.513 216 S N 0.370 116.030 115.700 -0.067 0.000 2.428 216 S HA -0.047 4.425 4.470 0.003 0.000 0.230 216 S C 1.856 176.436 174.600 -0.035 0.000 1.014 216 S CA 0.950 59.121 58.200 -0.048 0.000 0.957 216 S CB -0.096 63.075 63.200 -0.049 0.000 0.784 216 S HN 0.428 nan 8.310 nan 0.000 0.499 217 G N 1.059 109.839 108.800 -0.033 0.000 3.233 217 G HA2 0.075 4.037 3.960 0.003 0.000 0.227 217 G HA3 0.075 4.037 3.960 0.003 0.000 0.227 217 G C 0.417 175.300 174.900 -0.027 0.000 1.175 217 G CA -0.187 44.896 45.100 -0.028 0.000 0.781 217 G HN 0.245 nan 8.290 nan 0.000 0.542 218 D N 0.978 121.362 120.400 -0.026 0.000 2.182 218 D HA -0.122 4.520 4.640 0.003 0.000 0.201 218 D C 2.728 179.012 176.300 -0.026 0.000 0.986 218 D CA 1.768 55.754 54.000 -0.023 0.000 0.847 218 D CB -0.019 40.768 40.800 -0.021 0.000 0.942 218 D HN 0.455 nan 8.370 nan 0.000 0.467 219 T N -2.560 111.977 114.554 -0.028 0.000 3.081 219 T HA 0.208 4.560 4.350 0.003 0.000 0.250 219 T C 1.592 176.266 174.700 -0.044 0.000 1.100 219 T CA -0.084 61.998 62.100 -0.031 0.000 1.038 219 T CB 0.226 69.078 68.868 -0.026 0.000 0.962 219 T HN 0.003 nan 8.240 nan 0.000 0.516 220 L N -0.143 121.053 121.223 -0.046 0.000 2.618 220 L HA 0.473 4.814 4.340 0.003 0.000 0.156 220 L C 2.234 179.066 176.870 -0.063 0.000 1.675 220 L CA -0.580 54.225 54.840 -0.058 0.000 3.113 220 L CB -0.304 41.725 42.059 -0.051 0.000 3.006 220 L HN -0.050 nan 8.230 nan 0.000 0.867 221 I N 0.067 120.598 120.570 -0.064 0.000 2.163 221 I HA -0.298 3.873 4.170 0.003 0.000 0.243 221 I C 2.522 178.606 176.117 -0.055 0.000 1.085 221 I CA 1.539 62.798 61.300 -0.067 0.000 1.347 221 I CB -0.358 37.599 38.000 -0.071 0.000 1.044 221 I HN 0.448 nan 8.210 nan 0.000 0.408 222 K N 0.091 120.469 120.400 -0.037 0.000 2.218 222 K HA -0.268 4.054 4.320 0.003 0.000 0.205 222 K C 1.667 178.245 176.600 -0.038 0.000 1.046 222 K CA 1.646 57.919 56.287 -0.024 0.000 0.933 222 K CB -0.308 32.185 32.500 -0.011 0.000 0.728 222 K HN 0.467 nan 8.250 nan 0.000 0.454 223 D N -0.324 120.049 120.400 -0.046 0.000 2.346 223 D HA -0.031 4.611 4.640 0.003 0.000 0.206 223 D C 1.616 177.879 176.300 -0.062 0.000 1.001 223 D CA 0.616 54.588 54.000 -0.047 0.000 0.871 223 D CB 0.368 41.145 40.800 -0.039 0.000 0.943 223 D HN 0.268 nan 8.370 nan 0.000 0.518 224 G N 0.990 109.743 108.800 -0.078 0.000 2.595 224 G HA2 0.100 4.062 3.960 0.003 0.000 0.213 224 G HA3 0.100 4.062 3.960 0.003 0.000 0.213 224 G C 1.013 175.833 174.900 -0.134 0.000 1.141 224 G CA 0.609 45.654 45.100 -0.093 0.000 0.806 224 G HN 0.211 nan 8.290 nan 0.000 0.530 225 V N -1.007 118.805 119.914 -0.169 0.000 3.133 225 V HA 0.576 4.698 4.120 0.003 0.000 0.305 225 V C -2.327 173.564 176.094 -0.338 0.000 1.084 225 V CA -2.171 59.933 62.300 -0.327 0.000 1.089 225 V CB 0.943 32.565 31.823 -0.334 0.000 1.073 225 V HN -0.003 nan 8.190 nan 0.000 0.477 226 P HA 0.382 nan 4.420 nan 0.000 0.274 226 P C 0.748 177.961 177.300 -0.145 0.000 1.231 226 P CA 0.173 63.081 63.100 -0.320 0.000 0.790 226 P CB 0.652 32.163 31.700 -0.315 0.000 0.951 227 K N 1.042 121.424 120.400 -0.030 0.000 2.127 227 K HA -0.246 4.076 4.320 0.003 0.000 0.208 227 K C 1.826 178.483 176.600 0.095 0.000 1.047 227 K CA 2.704 59.007 56.287 0.027 0.000 0.927 227 K CB -2.033 nan 32.500 nan 0.000 0.716 227 K HN 0.490 nan 8.250 nan 0.000 0.450 228 D N -1.763 118.739 120.400 0.172 0.000 2.123 228 D HA -0.037 4.605 4.640 0.003 0.000 0.196 228 D C 0.450 176.927 176.300 0.295 0.000 0.992 228 D CA 1.185 55.329 54.000 0.240 0.000 0.833 228 D CB -0.326 40.673 40.800 0.333 0.000 0.954 228 D HN 0.626 nan 8.370 nan 0.000 0.455 229 Y N 0.685 121.002 120.300 0.028 0.000 2.397 229 Y HA 0.376 4.928 4.550 0.003 0.000 0.335 229 Y C 1.002 176.936 175.900 0.058 0.000 1.213 229 Y CA -0.600 57.529 58.100 0.048 0.000 1.391 229 Y CB 0.333 38.812 38.460 0.032 0.000 1.293 229 Y HN -0.111 nan 8.280 nan 0.000 0.557 230 K N 1.650 122.194 120.400 0.240 0.000 2.156 230 K HA 0.603 4.924 4.320 0.003 0.000 0.271 230 K C -1.336 175.431 176.600 0.277 0.000 0.995 230 K CA -0.749 55.654 56.287 0.194 0.000 0.890 230 K CB 1.541 34.102 32.500 0.101 0.000 1.073 230 K HN 0.319 nan 8.250 nan 0.000 0.454 231 V N 2.154 122.183 119.914 0.191 0.000 2.409 231 V HA 0.330 4.452 4.120 0.003 0.000 0.290 231 V C -0.514 175.665 176.094 0.142 0.000 1.017 231 V CA -0.992 61.404 62.300 0.159 0.000 0.841 231 V CB 1.385 33.258 31.823 0.084 0.000 1.003 231 V HN 0.861 nan 8.190 nan 0.000 0.426 232 A N 4.605 127.550 122.820 0.207 0.000 2.444 232 A HA 0.662 4.984 4.320 0.003 0.000 0.332 232 A C -0.061 177.608 177.584 0.142 0.000 1.430 232 A CA -0.429 51.727 52.037 0.199 0.000 0.975 232 A CB -0.028 19.168 19.000 0.327 0.000 1.147 232 A HN 0.852 nan 8.150 nan 0.000 0.524 233 D N 1.346 121.787 120.400 0.069 0.000 2.374 233 D HA 0.585 5.227 4.640 0.003 0.000 0.239 233 D C -0.836 175.482 176.300 0.029 0.000 0.991 233 D CA -0.739 53.275 54.000 0.023 0.000 0.960 233 D CB 1.712 42.507 40.800 -0.010 0.000 1.284 233 D HN 0.105 nan 8.370 nan 0.000 0.512 234 K N 0.646 121.059 120.400 0.022 0.000 2.640 234 K HA 0.293 4.615 4.320 0.003 0.000 0.245 234 K C -0.822 175.794 176.600 0.026 0.000 0.962 234 K CA -0.493 55.814 56.287 0.034 0.000 0.896 234 K CB 1.126 33.666 32.500 0.066 0.000 1.147 234 K HN 0.515 nan 8.250 nan 0.000 0.445 235 S N 1.442 117.148 115.700 0.009 0.000 2.645 235 S HA 0.872 5.344 4.470 0.003 0.000 0.266 235 S C 0.319 174.921 174.600 0.004 0.000 1.258 235 S CA -0.220 57.979 58.200 -0.001 0.000 0.990 235 S CB 1.464 64.654 63.200 -0.016 0.000 0.967 235 S HN 0.671 nan 8.310 nan 0.000 0.556 236 G N -0.354 108.439 108.800 -0.011 0.000 2.720 236 G HA2 0.563 4.525 3.960 0.003 0.000 0.295 236 G HA3 0.563 4.525 3.960 0.003 0.000 0.295 236 G C -1.986 172.883 174.900 -0.053 0.000 1.437 236 G CA -0.649 44.435 45.100 -0.027 0.000 0.886 236 G HN 0.714 nan 8.290 nan 0.000 0.509 237 Q N -0.040 119.716 119.800 -0.074 0.000 2.406 237 Q HA 0.531 4.873 4.340 0.003 0.000 0.244 237 Q C -0.162 175.773 176.000 -0.109 0.000 0.884 237 Q CA -0.592 55.160 55.803 -0.085 0.000 0.813 237 Q CB 1.895 30.586 28.738 -0.079 0.000 1.368 237 Q HN 1.000 nan 8.270 nan 0.000 0.439 238 A N 2.638 125.395 122.820 -0.106 0.000 2.310 238 A HA 0.344 4.666 4.320 0.003 0.000 0.260 238 A C 0.889 178.425 177.584 -0.081 0.000 1.112 238 A CA -0.081 51.893 52.037 -0.104 0.000 0.804 238 A CB 0.309 19.255 19.000 -0.091 0.000 1.081 238 A HN 0.889 nan 8.150 nan 0.000 0.499 239 I N -0.460 120.048 120.570 -0.103 0.000 2.406 239 I HA -0.055 4.117 4.170 0.003 0.000 0.249 239 I C 1.365 177.474 176.117 -0.013 0.000 1.122 239 I CA 1.549 62.783 61.300 -0.111 0.000 1.431 239 I CB -0.149 37.688 38.000 -0.273 0.000 1.087 239 I HN 0.788 nan 8.210 nan 0.000 0.424 240 T N -3.377 111.225 114.554 0.079 0.000 2.918 240 T HA 0.362 4.713 4.350 0.003 0.000 0.286 240 T C -0.122 174.762 174.700 0.307 0.000 1.026 240 T CA -0.448 61.724 62.100 0.120 0.000 1.031 240 T CB 1.229 70.226 68.868 0.215 0.000 1.046 240 T HN 0.241 nan 8.240 nan 0.000 0.479 241 Y N 0.160 120.542 120.300 0.135 0.000 3.589 241 Y HA -0.146 4.407 4.550 0.005 0.000 0.218 241 Y C 1.385 177.362 175.900 0.128 0.000 1.234 241 Y CA 0.757 58.950 58.100 0.156 0.000 1.576 241 Y CB -2.533 36.090 38.460 0.271 0.000 1.487 241 Y HN 1.566 nan 8.280 nan 0.000 0.616 242 A N -1.009 121.905 122.820 0.157 0.000 2.704 242 A HA -0.225 4.097 4.320 0.003 0.000 0.299 242 A C 0.817 178.459 177.584 0.096 0.000 1.507 242 A CA 1.066 53.163 52.037 0.100 0.000 0.776 242 A CB -1.584 17.471 19.000 0.092 0.000 1.027 242 A HN 0.675 nan 8.150 nan 0.000 0.475 243 S N -0.099 115.651 115.700 0.084 0.000 2.503 243 S HA 0.364 4.835 4.470 0.003 0.000 0.317 243 S C 0.407 174.984 174.600 -0.038 0.000 1.162 243 S CA 0.081 58.282 58.200 0.003 0.000 1.124 243 S CB -0.000 63.148 63.200 -0.085 0.000 1.207 243 S HN 0.628 nan 8.310 nan 0.000 0.538 244 R N 3.674 124.163 120.500 -0.018 0.000 2.439 244 R HA 0.467 4.809 4.340 0.003 0.000 0.310 244 R C -0.937 175.344 176.300 -0.031 0.000 0.955 244 R CA -0.521 55.560 56.100 -0.031 0.000 0.853 244 R CB 0.357 30.644 30.300 -0.022 0.000 1.171 244 R HN 0.445 nan 8.270 nan 0.000 0.449 245 N N 1.887 120.570 118.700 -0.028 0.000 2.405 245 N HA 0.428 5.170 4.740 0.003 0.000 0.285 245 N C -1.622 173.892 175.510 0.006 0.000 1.262 245 N CA -0.705 52.363 53.050 0.029 0.000 0.773 245 N CB 2.023 40.562 38.487 0.086 0.000 1.490 245 N HN 0.447 nan 8.380 nan 0.000 0.486 246 D N 0.211 120.612 120.400 0.002 0.000 2.931 246 D HA 0.329 4.971 4.640 0.003 0.000 0.215 246 D C -1.440 174.811 176.300 -0.081 0.000 1.297 246 D CA -0.397 53.581 54.000 -0.036 0.000 0.892 246 D CB 1.567 42.334 40.800 -0.055 0.000 1.642 246 D HN 0.286 nan 8.370 nan 0.000 0.560 247 V N 0.488 120.364 119.914 -0.064 0.000 2.680 247 V HA 1.080 5.202 4.120 0.003 0.000 0.309 247 V C -0.692 175.304 176.094 -0.163 0.000 1.052 247 V CA -0.498 61.728 62.300 -0.123 0.000 0.908 247 V CB 1.242 33.052 31.823 -0.022 0.000 1.001 247 V HN 0.779 nan 8.190 nan 0.000 0.431 248 A N 3.354 125.999 122.820 -0.292 0.000 2.606 248 A HA 0.889 5.211 4.320 0.003 0.000 0.293 248 A C -1.578 175.667 177.584 -0.564 0.000 1.082 248 A CA -0.545 51.307 52.037 -0.308 0.000 0.685 248 A CB 1.661 20.578 19.000 -0.138 0.000 1.284 248 A HN 0.918 nan 8.150 nan 0.000 0.408 249 F N 1.243 121.151 119.950 -0.069 0.000 2.325 249 F HA 0.495 5.023 4.527 0.003 0.000 0.369 249 F C 0.028 175.685 175.800 -0.238 0.000 1.095 249 F CA -0.586 57.303 58.000 -0.185 0.000 1.082 249 F CB 1.716 40.667 39.000 -0.080 0.000 1.289 249 F HN 0.247 nan 8.300 nan 0.000 0.462 250 V N 3.736 123.495 119.914 -0.258 0.000 2.394 250 V HA 0.296 4.418 4.120 0.003 0.000 0.282 250 V C -0.835 174.997 176.094 -0.437 0.000 1.031 250 V CA -1.031 61.171 62.300 -0.163 0.000 0.881 250 V CB 0.808 32.597 31.823 -0.057 0.000 0.982 250 V HN 0.443 nan 8.190 nan 0.000 0.451 251 Y N 6.060 126.348 120.300 -0.020 0.000 2.464 251 Y HA 0.453 5.005 4.550 0.002 0.000 0.326 251 Y C -2.314 173.400 175.900 -0.310 0.000 0.969 251 Y CA -3.108 54.922 58.100 -0.118 0.000 1.270 251 Y CB 1.408 39.827 38.460 -0.068 0.000 1.103 251 Y HN 0.477 nan 8.280 nan 0.000 0.491 252 P HA 0.180 nan 4.420 nan 0.000 0.276 252 P C -0.103 176.952 177.300 -0.408 0.000 1.230 252 P CA -0.489 62.039 63.100 -0.954 0.000 0.776 252 P CB 0.554 31.787 31.700 -0.777 0.000 0.888 253 K N 1.883 122.059 120.400 -0.373 0.000 2.504 253 K HA 0.309 4.631 4.320 0.003 0.000 0.278 253 K C 1.395 177.933 176.600 -0.103 0.000 1.025 253 K CA 0.419 56.626 56.287 -0.133 0.000 1.093 253 K CB -1.705 30.766 32.500 -0.049 0.000 0.873 253 K HN 0.962 nan 8.250 nan 0.000 0.483 254 G N 0.302 109.066 108.800 -0.060 0.000 2.176 254 G HA2 -0.244 3.717 3.960 0.003 0.000 0.253 254 G HA3 -0.244 3.717 3.960 0.003 0.000 0.253 254 G C 0.200 175.076 174.900 -0.040 0.000 0.979 254 G CA 0.537 45.612 45.100 -0.042 0.000 0.641 254 G HN 1.070 nan 8.290 nan 0.000 0.530 255 Q N 0.260 120.031 119.800 -0.050 0.000 2.333 255 Q HA 0.646 4.987 4.340 0.003 0.000 0.267 255 Q C 1.307 177.333 176.000 0.042 0.000 1.012 255 Q CA 0.072 55.859 55.803 -0.026 0.000 0.824 255 Q CB 1.399 30.097 28.738 -0.068 0.000 1.290 255 Q HN 0.465 nan 8.270 nan 0.000 0.449 256 S N 1.894 117.624 115.700 0.051 0.000 2.492 256 S HA 0.141 4.613 4.470 0.003 0.000 0.218 256 S C -0.134 174.570 174.600 0.172 0.000 1.016 256 S CA -0.130 58.127 58.200 0.095 0.000 0.916 256 S CB 0.313 63.529 63.200 0.028 0.000 0.791 256 S HN 0.547 nan 8.310 nan 0.000 0.513 257 E N 3.722 123.971 120.200 0.081 0.000 2.227 257 E HA 0.457 4.808 4.350 0.003 0.000 0.282 257 E C -2.556 173.979 176.600 -0.108 0.000 1.015 257 E CA -2.527 53.886 56.400 0.022 0.000 0.823 257 E CB 0.995 30.682 29.700 -0.021 0.000 1.081 257 E HN 0.322 nan 8.360 nan 0.000 0.396 258 P HA 0.222 nan 4.420 nan 0.000 0.281 258 P C -0.435 176.646 177.300 -0.366 0.000 1.249 258 P CA -0.375 62.332 63.100 -0.655 0.000 0.810 258 P CB 1.045 32.319 31.700 -0.710 0.000 1.008 259 I N 1.732 122.045 120.570 -0.428 0.000 2.342 259 I HA 0.138 4.310 4.170 0.003 0.000 0.291 259 I C 0.427 176.329 176.117 -0.359 0.000 1.010 259 I CA -0.893 60.134 61.300 -0.454 0.000 1.308 259 I CB 1.297 38.884 38.000 -0.688 0.000 1.400 259 I HN 0.020 nan 8.210 nan 0.000 0.488 260 V N 7.699 127.437 119.914 -0.293 0.000 2.455 260 V HA 0.165 4.287 4.120 0.003 0.000 0.273 260 V C -0.144 175.761 176.094 -0.315 0.000 1.045 260 V CA -0.274 61.851 62.300 -0.292 0.000 0.976 260 V CB 1.191 32.938 31.823 -0.126 0.000 0.993 260 V HN 0.360 nan 8.190 nan 0.000 0.475 261 L N 7.116 128.137 121.223 -0.337 0.000 2.372 261 L HA 0.603 4.944 4.340 0.003 0.000 0.274 261 L C -0.533 176.195 176.870 -0.237 0.000 0.988 261 L CA 0.024 54.711 54.840 -0.256 0.000 0.833 261 L CB 1.872 43.794 42.059 -0.229 0.000 1.236 261 L HN 0.401 nan 8.230 nan 0.000 0.410 262 V N 6.980 126.768 119.914 -0.209 0.000 2.334 262 V HA 0.468 4.590 4.120 0.003 0.000 0.281 262 V C -0.009 175.845 176.094 -0.400 0.000 1.016 262 V CA -0.293 61.803 62.300 -0.339 0.000 0.832 262 V CB 1.250 32.854 31.823 -0.364 0.000 0.999 262 V HN 0.557 nan 8.190 nan 0.000 0.439 263 I N 5.529 125.877 120.570 -0.370 0.000 2.390 263 I HA 0.439 4.610 4.170 0.003 0.000 0.283 263 I C -0.979 175.008 176.117 -0.215 0.000 1.016 263 I CA -0.300 60.828 61.300 -0.287 0.000 1.151 263 I CB 1.133 39.035 38.000 -0.163 0.000 1.293 263 I HN 0.321 nan 8.210 nan 0.000 0.458 264 F N 4.029 123.706 119.950 -0.455 0.000 2.415 264 F HA 0.538 5.067 4.527 0.004 0.000 0.348 264 F C 0.806 176.160 175.800 -0.744 0.000 1.119 264 F CA -1.089 56.501 58.000 -0.684 0.000 1.069 264 F CB 1.852 40.191 39.000 -1.103 0.000 1.124 264 F HN 0.390 nan 8.300 nan 0.000 0.472 265 T N 0.977 115.454 114.554 -0.130 0.000 2.903 265 T HA 0.806 5.158 4.350 0.003 0.000 0.299 265 T C -0.921 173.933 174.700 0.256 0.000 1.093 265 T CA -0.779 61.370 62.100 0.082 0.000 1.002 265 T CB 2.716 71.610 68.868 0.044 0.000 1.127 265 T HN 0.642 nan 8.240 nan 0.000 0.488 266 N N -0.037 118.895 118.700 0.386 0.000 3.020 266 N HA 0.560 5.301 4.740 0.003 0.000 0.248 266 N C -1.746 173.979 175.510 0.359 0.000 1.480 266 N CA -1.000 52.251 53.050 0.334 0.000 0.874 266 N CB 1.446 40.103 38.487 0.284 0.000 1.433 266 N HN 0.768 nan 8.380 nan 0.000 0.530 267 K N -1.105 119.506 120.400 0.352 0.000 2.331 267 K HA 0.430 4.752 4.320 0.003 0.000 0.238 267 K C -0.287 176.562 176.600 0.416 0.000 1.058 267 K CA -0.719 55.758 56.287 0.316 0.000 0.871 267 K CB 1.239 33.857 32.500 0.197 0.000 1.292 267 K HN 0.460 nan 8.250 nan 0.000 0.470 268 D N 0.333 120.937 120.400 0.340 0.000 2.183 268 D HA -0.043 4.599 4.640 0.003 0.000 0.203 268 D C -0.295 176.213 176.300 0.346 0.000 0.969 268 D CA 1.229 55.423 54.000 0.323 0.000 0.842 268 D CB 0.176 41.123 40.800 0.245 0.000 0.957 268 D HN 0.310 nan 8.370 nan 0.000 0.484 269 N N 0.850 119.690 118.700 0.233 0.000 2.400 269 N HA 0.049 4.791 4.740 0.003 0.000 0.288 269 N C 0.913 176.293 175.510 -0.217 0.000 1.024 269 N CA -0.250 52.840 53.050 0.066 0.000 0.894 269 N CB 2.430 40.925 38.487 0.013 0.000 1.173 269 N HN -0.083 nan 8.380 nan 0.000 0.487 270 K N 1.409 121.429 120.400 -0.633 0.000 2.107 270 K HA -0.219 4.103 4.320 0.003 0.000 0.211 270 K C 1.381 177.686 176.600 -0.492 0.000 1.049 270 K CA 2.146 57.758 56.287 -1.124 0.000 0.927 270 K CB -0.020 32.082 32.500 -0.663 0.000 0.714 270 K HN 0.582 nan 8.250 nan 0.000 0.452 271 S N -0.266 115.285 115.700 -0.249 0.000 2.575 271 S HA 0.068 4.540 4.470 0.003 0.000 0.215 271 S C -0.275 174.285 174.600 -0.066 0.000 0.966 271 S CA -0.530 57.596 58.200 -0.125 0.000 0.911 271 S CB -0.046 63.106 63.200 -0.080 0.000 0.780 271 S HN 0.164 nan 8.310 nan 0.000 0.514 272 D N 3.406 123.776 120.400 -0.050 0.000 2.472 272 D HA 0.125 4.767 4.640 0.003 0.000 0.237 272 D C 0.019 176.329 176.300 0.016 0.000 1.141 272 D CA 0.606 54.610 54.000 0.007 0.000 0.875 272 D CB 0.613 41.443 40.800 0.050 0.000 1.192 272 D HN 0.408 nan 8.370 nan 0.000 0.450 273 K N 3.485 123.899 120.400 0.023 0.000 2.201 273 K HA 0.339 4.661 4.320 0.003 0.000 0.278 273 K C -2.254 174.370 176.600 0.039 0.000 1.027 273 K CA -1.587 54.715 56.287 0.024 0.000 0.909 273 K CB 1.090 33.603 32.500 0.022 0.000 1.062 273 K HN 0.245 nan 8.250 nan 0.000 0.465 274 P HA 0.062 nan 4.420 nan 0.000 0.278 274 P C -0.920 176.395 177.300 0.025 0.000 1.238 274 P CA -0.471 62.647 63.100 0.029 0.000 0.794 274 P CB 0.559 32.267 31.700 0.013 0.000 0.955 275 N N 1.578 120.293 118.700 0.024 0.000 2.444 275 N HA 0.101 4.842 4.740 0.003 0.000 0.262 275 N C 0.408 175.876 175.510 -0.070 0.000 0.974 275 N CA -0.188 52.877 53.050 0.024 0.000 0.933 275 N CB 0.350 38.918 38.487 0.136 0.000 1.137 275 N HN 0.104 nan 8.380 nan 0.000 0.498 276 D N 2.095 122.466 120.400 -0.049 0.000 2.123 276 D HA -0.140 4.502 4.640 0.003 0.000 0.196 276 D C 1.269 177.488 176.300 -0.134 0.000 0.992 276 D CA 1.033 54.986 54.000 -0.079 0.000 0.833 276 D CB 0.328 41.100 40.800 -0.046 0.000 0.954 276 D HN 0.505 nan 8.370 nan 0.000 0.455 277 K N 0.375 120.707 120.400 -0.112 0.000 2.242 277 K HA -0.192 4.130 4.320 0.003 0.000 0.206 277 K C 2.000 178.344 176.600 -0.427 0.000 1.045 277 K CA 0.376 56.578 56.287 -0.141 0.000 0.930 277 K CB -0.520 32.020 32.500 0.066 0.000 0.726 277 K HN 0.215 nan 8.250 nan 0.000 0.462 278 L N 0.942 121.708 121.223 -0.762 0.000 2.017 278 L HA -0.135 4.207 4.340 0.003 0.000 0.208 278 L C 2.045 178.669 176.870 -0.410 0.000 1.073 278 L CA 1.531 55.794 54.840 -0.961 0.000 0.745 278 L CB -0.322 41.261 42.059 -0.792 0.000 0.894 278 L HN 0.089 nan 8.230 nan 0.000 0.432 279 I N -0.931 119.480 120.570 -0.266 0.000 2.233 279 I HA -0.247 3.925 4.170 0.003 0.000 0.243 279 I C 2.710 178.743 176.117 -0.141 0.000 1.093 279 I CA 1.281 62.480 61.300 -0.167 0.000 1.380 279 I CB -0.618 37.307 38.000 -0.125 0.000 1.067 279 I HN 0.458 nan 8.210 nan 0.000 0.413 280 S N 0.886 116.506 115.700 -0.134 0.000 2.365 280 S HA -0.283 4.189 4.470 0.003 0.000 0.225 280 S C 1.952 176.495 174.600 -0.094 0.000 1.039 280 S CA 1.856 59.997 58.200 -0.098 0.000 1.033 280 S CB -0.417 62.736 63.200 -0.078 0.000 0.887 280 S HN 0.457 nan 8.310 nan 0.000 0.447 281 E N -0.157 119.980 120.200 -0.104 0.000 2.106 281 E HA -0.084 4.268 4.350 0.003 0.000 0.192 281 E C 2.194 178.746 176.600 -0.080 0.000 0.984 281 E CA 1.558 57.914 56.400 -0.072 0.000 0.806 281 E CB -0.336 29.345 29.700 -0.032 0.000 0.750 281 E HN 0.616 nan 8.360 nan 0.000 0.458 282 T N 0.768 115.258 114.554 -0.108 0.000 2.821 282 T HA -0.104 4.248 4.350 0.003 0.000 0.267 282 T C 1.898 176.548 174.700 -0.084 0.000 1.046 282 T CA 1.030 63.071 62.100 -0.099 0.000 1.139 282 T CB -0.112 68.693 68.868 -0.105 0.000 0.871 282 T HN 0.221 nan 8.240 nan 0.000 0.454 283 A N 1.937 124.705 122.820 -0.086 0.000 1.845 283 A HA -0.134 4.188 4.320 0.003 0.000 0.215 283 A C 2.232 179.774 177.584 -0.071 0.000 1.195 283 A CA 1.831 53.820 52.037 -0.079 0.000 0.616 283 A CB -0.607 18.339 19.000 -0.090 0.000 0.832 283 A HN 0.402 nan 8.150 nan 0.000 0.443 284 K N -0.417 119.935 120.400 -0.081 0.000 2.074 284 K HA -0.166 4.156 4.320 0.003 0.000 0.209 284 K C 2.319 178.884 176.600 -0.059 0.000 1.048 284 K CA 1.737 57.976 56.287 -0.080 0.000 0.926 284 K CB -0.244 32.214 32.500 -0.071 0.000 0.713 284 K HN 0.420 nan 8.250 nan 0.000 0.444 285 S N 0.014 115.679 115.700 -0.057 0.000 2.368 285 S HA -0.079 4.392 4.470 0.003 0.000 0.224 285 S C 1.832 176.407 174.600 -0.043 0.000 1.029 285 S CA 1.149 59.314 58.200 -0.058 0.000 0.988 285 S CB 0.019 63.170 63.200 -0.081 0.000 0.838 285 S HN 0.180 nan 8.310 nan 0.000 0.462 286 V N 1.903 121.805 119.914 -0.021 0.000 2.548 286 V HA -0.117 4.005 4.120 0.003 0.000 0.249 286 V C 2.332 178.515 176.094 0.148 0.000 1.055 286 V CA 1.100 63.428 62.300 0.046 0.000 1.065 286 V CB -0.563 31.297 31.823 0.063 0.000 0.681 286 V HN 0.434 nan 8.190 nan 0.000 0.462 287 M N -0.024 119.633 119.600 0.095 0.000 2.149 287 M HA -0.135 4.346 4.480 0.003 0.000 0.261 287 M C 2.123 178.512 176.300 0.149 0.000 1.064 287 M CA 1.465 56.853 55.300 0.147 0.000 1.102 287 M CB -1.205 31.395 32.600 0.000 0.000 1.369 287 M HN 0.307 nan 8.290 nan 0.000 0.408 288 K N 0.082 120.508 120.400 0.044 0.000 2.173 288 K HA -0.200 4.122 4.320 0.003 0.000 0.207 288 K C 1.599 178.174 176.600 -0.040 0.000 1.046 288 K CA 1.128 57.416 56.287 0.002 0.000 0.929 288 K CB -0.285 32.195 32.500 -0.034 0.000 0.720 288 K HN 0.358 nan 8.250 nan 0.000 0.453 289 E N -0.356 119.773 120.200 -0.120 0.000 2.371 289 E HA 0.063 4.414 4.350 0.003 0.000 0.194 289 E C 0.564 176.888 176.600 -0.461 0.000 1.012 289 E CA 0.448 56.645 56.400 -0.338 0.000 0.860 289 E CB -0.055 29.284 29.700 -0.602 0.000 0.811 289 E HN 0.118 nan 8.360 nan 0.000 0.502 290 F N 0.000 119.946 119.950 -0.006 0.000 2.286 290 F HA 0.000 4.529 4.527 0.003 0.000 0.279 290 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 290 F CB 0.000 39.000 39.000 0.000 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574