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 1sp9_1_A DATA FIRST_RESID 33 DATA SEQUENCE VRKNPKSDKF KVKRFHHIEF WCGDATNVAR RFSWGLGMRF SAKSDLSTGN DATA SEQUENCE MVHASYLLTS GDLRFLFTAP YSPSXXXXXX XXXXTASIPS FDHGSCRSFF DATA SEQUENCE SSHGLGVRAV AIEVEDAESA FSISVANGAI PSSPPIVLNE AVTIAEVKLY DATA SEQUENCE GDVVLRYVSY KXXXXXXXXF LPGFERVEXX XXXPLDYGIR RLDHAVGNVP DATA SEQUENCE ELGPALTYVA GFTGFHQFAX XXXXXXXXXX SGLNSAVLAS NDEMVLLPIN DATA SEQUENCE EPVHGTKRKS QIQTYLEHNE GAGLQHLALM SEDIFRTLRE MRKRSSIGGF DATA SEQUENCE DFMPSPPPTY YQNLKKRVGD VLSDDQIKEC EELGILVDRD DQGTLLQIFT DATA SEQUENCE KPLGDRPTIF IEIIQRVGcM MKDEEGKAYQ SGGcGGFGKG NFSELF 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.054 176.094 -0.066 0.000 1.182 33 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 33 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 34 R N 2.999 123.439 120.500 -0.101 0.000 3.084 34 R HA 0.855 5.206 4.340 0.019 0.000 0.234 34 R C -0.866 175.380 176.300 -0.091 0.000 1.433 34 R CA -1.003 55.034 56.100 -0.105 0.000 1.053 34 R CB 0.715 30.912 30.300 -0.173 0.000 1.449 34 R HN 0.705 nan 8.270 nan 0.000 0.505 35 K N 0.262 120.620 120.400 -0.070 0.000 2.235 35 K HA 0.372 4.703 4.320 0.019 0.000 0.266 35 K C -0.864 175.716 176.600 -0.033 0.000 0.980 35 K CA -0.843 55.414 56.287 -0.050 0.000 0.849 35 K CB 1.370 33.852 32.500 -0.029 0.000 1.098 35 K HN 0.514 nan 8.250 nan 0.000 0.445 36 N N 3.719 122.362 118.700 -0.094 0.000 2.573 36 N HA 0.193 4.944 4.740 0.019 0.000 0.262 36 N C -1.962 173.378 175.510 -0.284 0.000 1.029 36 N CA -2.030 50.876 53.050 -0.239 0.000 0.882 36 N CB 1.105 39.459 38.487 -0.221 0.000 1.204 36 N HN 0.346 nan 8.380 nan 0.000 0.519 37 P HA 0.026 nan 4.420 nan 0.000 0.245 37 P C -0.777 176.402 177.300 -0.202 0.000 1.212 37 P CA 0.098 63.090 63.100 -0.181 0.000 0.774 37 P CB 0.008 31.649 31.700 -0.099 0.000 0.999 38 K N 1.267 121.469 120.400 -0.331 0.000 4.462 38 K HA -0.119 4.213 4.320 0.019 0.000 0.278 38 K C 0.117 176.645 176.600 -0.120 0.000 0.789 38 K CA 0.739 56.893 56.287 -0.221 0.000 0.765 38 K CB -1.796 30.615 32.500 -0.149 0.000 1.839 38 K HN 0.412 nan 8.250 nan 0.000 0.418 39 S N -0.145 115.503 115.700 -0.087 0.000 2.592 39 S HA 0.131 4.612 4.470 0.019 0.000 0.243 39 S C -0.103 174.456 174.600 -0.068 0.000 1.160 39 S CA -0.979 57.185 58.200 -0.061 0.000 1.145 39 S CB 0.496 63.666 63.200 -0.049 0.000 0.909 39 S HN 0.235 nan 8.310 nan 0.000 0.487 40 D N 2.463 122.824 120.400 -0.065 0.000 2.368 40 D HA 0.191 4.842 4.640 0.019 0.000 0.240 40 D C 0.958 177.103 176.300 -0.258 0.000 1.169 40 D CA -0.003 53.896 54.000 -0.168 0.000 0.906 40 D CB 0.761 41.499 40.800 -0.103 0.000 1.187 40 D HN 0.294 nan 8.370 nan 0.000 0.435 41 K N 0.236 120.336 120.400 -0.501 0.000 2.352 41 K HA 0.128 4.460 4.320 0.019 0.000 0.194 41 K C -0.042 176.506 176.600 -0.087 0.000 1.038 41 K CA 0.343 56.467 56.287 -0.272 0.000 1.023 41 K CB 0.312 32.702 32.500 -0.184 0.000 0.840 41 K HN 0.372 nan 8.250 nan 0.000 0.519 42 F N -0.475 119.452 119.950 -0.038 0.000 2.692 42 F HA 0.483 5.021 4.527 0.019 0.000 0.320 42 F C -0.598 175.204 175.800 0.004 0.000 1.123 42 F CA -1.920 56.055 58.000 -0.042 0.000 0.961 42 F CB 0.516 39.452 39.000 -0.107 0.000 1.383 42 F HN -0.465 nan 8.300 nan 0.000 0.483 43 K N 0.802 121.342 120.400 0.233 0.000 2.312 43 K HA 0.565 4.896 4.320 0.019 0.000 0.287 43 K C -1.404 175.326 176.600 0.218 0.000 1.062 43 K CA -0.177 56.202 56.287 0.153 0.000 0.934 43 K CB 0.762 33.324 32.500 0.105 0.000 1.027 43 K HN 0.620 nan 8.250 nan 0.000 0.478 44 V N 7.374 127.399 119.914 0.184 0.000 2.250 44 V HA 0.133 4.265 4.120 0.019 0.000 0.268 44 V C 0.873 177.033 176.094 0.110 0.000 1.043 44 V CA -0.726 61.701 62.300 0.212 0.000 0.814 44 V CB 0.770 32.757 31.823 0.273 0.000 1.072 44 V HN 0.794 nan 8.190 nan 0.000 0.451 45 K N 3.108 123.574 120.400 0.111 0.000 1.971 45 K HA -0.062 4.270 4.320 0.019 0.000 0.221 45 K C 0.931 177.559 176.600 0.046 0.000 1.050 45 K CA 1.549 57.881 56.287 0.074 0.000 0.967 45 K CB 0.025 32.583 32.500 0.096 0.000 0.733 45 K HN 0.721 nan 8.250 nan 0.000 0.445 46 R N -1.400 119.144 120.500 0.074 0.000 2.753 46 R HA 0.149 4.500 4.340 0.019 0.000 0.272 46 R C -0.918 175.465 176.300 0.139 0.000 1.034 46 R CA -0.722 55.404 56.100 0.044 0.000 0.869 46 R CB -0.315 30.028 30.300 0.072 0.000 1.264 46 R HN -0.123 nan 8.270 nan 0.000 0.481 47 F N 1.664 121.677 119.950 0.105 0.000 2.635 47 F HA 0.038 4.577 4.527 0.021 0.000 0.379 47 F C 1.988 177.877 175.800 0.149 0.000 1.094 47 F CA 1.156 59.222 58.000 0.110 0.000 1.300 47 F CB 0.263 39.298 39.000 0.059 0.000 1.035 47 F HN 0.760 nan 8.300 nan 0.000 0.581 48 H N 1.939 121.204 119.070 0.325 0.000 2.320 48 H HA 0.184 4.752 4.556 0.020 0.000 0.321 48 H C 0.045 175.562 175.328 0.315 0.000 1.141 48 H CA 1.154 57.385 56.048 0.305 0.000 1.670 48 H CB 0.449 30.432 29.762 0.368 0.000 1.515 48 H HN 0.596 nan 8.280 nan 0.000 0.638 49 H N -1.102 118.194 119.070 0.376 0.000 2.985 49 H HA 0.329 4.896 4.556 0.018 0.000 0.360 49 H C -1.294 174.146 175.328 0.186 0.000 1.221 49 H CA -1.086 55.117 56.048 0.260 0.000 1.121 49 H CB 1.184 31.190 29.762 0.406 0.000 1.854 49 H HN 0.148 nan 8.280 nan 0.000 0.551 50 I N 1.436 122.120 120.570 0.188 0.000 2.433 50 I HA 0.252 4.434 4.170 0.019 0.000 0.292 50 I C 0.142 176.285 176.117 0.044 0.000 1.001 50 I CA -0.323 60.978 61.300 0.002 0.000 1.119 50 I CB 1.624 39.660 38.000 0.059 0.000 1.289 50 I HN 0.687 nan 8.210 nan 0.000 0.438 51 E N 5.743 125.858 120.200 -0.142 0.000 2.145 51 E HA 0.431 4.793 4.350 0.019 0.000 0.270 51 E C -1.553 174.857 176.600 -0.317 0.000 0.906 51 E CA -0.538 55.802 56.400 -0.100 0.000 0.761 51 E CB 1.261 30.943 29.700 -0.031 0.000 1.116 51 E HN 0.228 nan 8.360 nan 0.000 0.408 52 F N 2.797 122.557 119.950 -0.316 0.000 2.399 52 F HA 0.324 4.865 4.527 0.023 0.000 0.334 52 F C -0.164 175.699 175.800 0.105 0.000 1.097 52 F CA -0.477 57.416 58.000 -0.178 0.000 1.076 52 F CB 0.786 39.590 39.000 -0.327 0.000 1.162 52 F HN 0.427 nan 8.300 nan 0.000 0.495 53 W N 4.185 125.552 121.300 0.113 0.000 2.278 53 W HA 0.496 5.167 4.660 0.018 0.000 0.317 53 W C -0.559 176.131 176.519 0.285 0.000 1.030 53 W CA -1.399 55.981 57.345 0.059 0.000 1.334 53 W CB 0.850 30.123 29.460 -0.312 0.000 1.215 53 W HN 0.465 nan 8.180 nan 0.000 0.405 54 C N 0.262 119.696 119.300 0.224 0.000 2.566 54 C HA 0.846 5.317 4.460 0.019 0.000 0.401 54 C C 1.736 175.996 174.990 -1.216 0.000 2.232 54 C CA 0.097 58.995 59.018 -0.200 0.000 1.808 54 C CB 0.789 28.544 27.740 0.025 0.000 2.068 54 C HN 0.728 nan 8.230 nan 0.000 0.441 55 G N -1.213 106.750 108.800 -1.396 0.000 2.781 55 G HA2 0.213 4.184 3.960 0.019 0.000 0.208 55 G HA3 0.213 4.184 3.960 0.019 0.000 0.208 55 G C -0.142 174.565 174.900 -0.321 0.000 1.099 55 G CA 0.500 44.999 45.100 -1.001 0.000 0.776 55 G HN 0.764 nan 8.290 nan 0.000 0.532 56 D N 0.060 120.341 120.400 -0.198 0.000 2.323 56 D HA 0.400 5.051 4.640 0.019 0.000 0.242 56 D C 1.221 177.526 176.300 0.009 0.000 1.347 56 D CA -0.046 53.927 54.000 -0.045 0.000 0.988 56 D CB 1.337 42.133 40.800 -0.006 0.000 1.314 56 D HN 0.013 nan 8.370 nan 0.000 0.564 57 A N 2.572 125.438 122.820 0.076 0.000 1.978 57 A HA -0.154 4.177 4.320 0.019 0.000 0.220 57 A C 1.954 179.603 177.584 0.109 0.000 1.170 57 A CA 1.800 53.962 52.037 0.207 0.000 0.636 57 A CB -0.252 18.947 19.000 0.332 0.000 0.810 57 A HN 0.566 nan 8.150 nan 0.000 0.448 58 T N 0.422 114.997 114.554 0.035 0.000 2.643 58 T HA -0.154 4.207 4.350 0.019 0.000 0.264 58 T C 1.837 176.372 174.700 -0.276 0.000 1.045 58 T CA 1.923 63.873 62.100 -0.250 0.000 1.155 58 T CB -0.490 68.284 68.868 -0.157 0.000 0.863 58 T HN 0.671 nan 8.240 nan 0.000 0.420 59 N N 0.597 119.209 118.700 -0.147 0.000 2.058 59 N HA -0.074 4.678 4.740 0.019 0.000 0.191 59 N C 1.903 177.329 175.510 -0.139 0.000 1.037 59 N CA 0.935 53.910 53.050 -0.124 0.000 0.848 59 N CB -0.673 37.786 38.487 -0.047 0.000 1.021 59 N HN 0.086 nan 8.380 nan 0.000 0.422 60 V N 1.122 120.963 119.914 -0.123 0.000 2.282 60 V HA -0.286 3.846 4.120 0.019 0.000 0.249 60 V C 2.241 178.027 176.094 -0.514 0.000 1.057 60 V CA 2.034 64.233 62.300 -0.167 0.000 1.032 60 V CB -1.066 30.686 31.823 -0.118 0.000 0.645 60 V HN 0.418 nan 8.190 nan 0.000 0.447 61 A N -0.762 121.576 122.820 -0.803 0.000 2.019 61 A HA -0.163 4.168 4.320 0.019 0.000 0.219 61 A C 2.378 179.633 177.584 -0.548 0.000 1.164 61 A CA 1.330 52.709 52.037 -1.098 0.000 0.644 61 A CB -0.359 18.141 19.000 -0.834 0.000 0.805 61 A HN 0.460 nan 8.150 nan 0.000 0.449 62 R N -1.041 119.232 120.500 -0.378 0.000 2.057 62 R HA 0.002 4.353 4.340 0.019 0.000 0.224 62 R C 2.350 178.622 176.300 -0.047 0.000 1.136 62 R CA 0.809 56.766 56.100 -0.239 0.000 0.968 62 R CB -0.566 29.592 30.300 -0.237 0.000 0.863 62 R HN 0.409 nan 8.270 nan 0.000 0.433 63 R N 0.874 121.376 120.500 0.004 0.000 2.112 63 R HA -0.145 4.207 4.340 0.019 0.000 0.242 63 R C 2.198 178.659 176.300 0.269 0.000 1.137 63 R CA 1.688 57.859 56.100 0.118 0.000 0.944 63 R CB -0.815 29.546 30.300 0.101 0.000 0.857 63 R HN 0.179 nan 8.270 nan 0.000 0.435 64 F N 0.310 120.290 119.950 0.049 0.000 2.069 64 F HA -0.251 4.290 4.527 0.022 0.000 0.298 64 F C 2.986 178.901 175.800 0.192 0.000 1.113 64 F CA 1.629 59.764 58.000 0.225 0.000 1.214 64 F CB -0.554 38.485 39.000 0.065 0.000 0.978 64 F HN 0.158 nan 8.300 nan 0.000 0.474 65 S N -0.193 115.661 115.700 0.257 0.000 2.392 65 S HA -0.294 4.188 4.470 0.019 0.000 0.232 65 S C 1.835 176.589 174.600 0.257 0.000 1.041 65 S CA 1.703 60.010 58.200 0.179 0.000 1.026 65 S CB -0.655 62.587 63.200 0.071 0.000 0.845 65 S HN 0.624 nan 8.310 nan 0.000 0.465 66 W N 1.185 122.533 121.300 0.078 0.000 2.441 66 W HA 0.029 4.667 4.660 -0.036 0.000 0.302 66 W C 2.204 178.873 176.519 0.251 0.000 1.191 66 W CA 0.639 58.062 57.345 0.131 0.000 1.327 66 W CB -0.648 28.861 29.460 0.082 0.000 1.128 66 W HN 0.457 nan 8.180 nan 0.000 0.522 67 G N 0.722 109.683 108.800 0.268 0.000 2.422 67 G HA2 -0.200 3.772 3.960 0.019 0.000 0.218 67 G HA3 -0.200 3.772 3.960 0.019 0.000 0.218 67 G C 1.036 176.107 174.900 0.285 0.000 1.146 67 G CA 0.801 46.071 45.100 0.283 0.000 0.769 67 G HN 0.131 nan 8.290 nan 0.000 0.547 68 L N 0.254 121.550 121.223 0.122 0.000 2.766 68 L HA 0.321 4.673 4.340 0.019 0.000 0.242 68 L C 1.410 178.030 176.870 -0.416 0.000 1.136 68 L CA 0.541 55.378 54.840 -0.005 0.000 0.933 68 L CB -0.887 41.179 42.059 0.012 0.000 1.241 68 L HN 0.347 nan 8.230 nan 0.000 0.522 69 G N 1.685 109.905 108.800 -0.967 0.000 2.462 69 G HA2 -0.277 3.695 3.960 0.019 0.000 0.283 69 G HA3 -0.277 3.695 3.960 0.019 0.000 0.283 69 G C -0.155 174.439 174.900 -0.509 0.000 1.043 69 G CA 0.220 44.410 45.100 -1.516 0.000 1.300 69 G HN 0.258 nan 8.290 nan 0.000 0.518 70 M N 0.003 119.473 119.600 -0.216 0.000 2.572 70 M HA 0.535 5.026 4.480 0.019 0.000 0.299 70 M C 0.464 176.778 176.300 0.023 0.000 1.205 70 M CA -0.860 54.404 55.300 -0.060 0.000 0.876 70 M CB 2.298 34.922 32.600 0.040 0.000 1.728 70 M HN 0.317 nan 8.290 nan 0.000 0.458 71 R N 0.825 121.356 120.500 0.051 0.000 2.474 71 R HA 0.434 4.785 4.340 0.019 0.000 0.295 71 R C -0.903 175.522 176.300 0.208 0.000 0.980 71 R CA -0.702 55.464 56.100 0.110 0.000 0.934 71 R CB 1.282 31.626 30.300 0.073 0.000 1.101 71 R HN 0.455 nan 8.270 nan 0.000 0.469 72 F N 2.225 122.199 119.950 0.041 0.000 2.490 72 F HA 0.084 4.622 4.527 0.018 0.000 0.357 72 F C 0.491 176.330 175.800 0.066 0.000 1.166 72 F CA -0.187 57.849 58.000 0.060 0.000 1.116 72 F CB 0.182 39.207 39.000 0.041 0.000 1.171 72 F HN 0.470 nan 8.300 nan 0.000 0.576 73 S N 3.487 119.266 115.700 0.131 0.000 2.398 73 S HA 0.525 5.006 4.470 0.019 0.000 0.220 73 S C 0.601 175.131 174.600 -0.117 0.000 1.046 73 S CA 0.618 58.803 58.200 -0.024 0.000 0.953 73 S CB 0.020 63.215 63.200 -0.008 0.000 0.856 73 S HN 0.694 nan 8.310 nan 0.000 0.506 74 A N 0.992 123.792 122.820 -0.033 0.000 2.602 74 A HA 0.765 5.096 4.320 0.019 0.000 0.290 74 A C -1.529 176.190 177.584 0.225 0.000 1.114 74 A CA -0.956 51.111 52.037 0.050 0.000 0.683 74 A CB 1.357 20.499 19.000 0.238 0.000 1.281 74 A HN 0.315 nan 8.150 nan 0.000 0.416 75 K N -1.127 119.384 120.400 0.184 0.000 2.555 75 K HA 0.788 5.120 4.320 0.019 0.000 0.279 75 K C -0.977 175.438 176.600 -0.308 0.000 0.986 75 K CA -0.603 55.729 56.287 0.074 0.000 0.880 75 K CB 1.937 34.564 32.500 0.212 0.000 1.474 75 K HN 0.723 nan 8.250 nan 0.000 0.433 76 S N 1.027 116.371 115.700 -0.594 0.000 2.488 76 S HA 0.202 4.683 4.470 0.019 0.000 0.151 76 S C -1.478 172.816 174.600 -0.510 0.000 1.401 76 S CA -0.585 57.189 58.200 -0.711 0.000 1.221 76 S CB -0.246 62.135 63.200 -1.366 0.000 1.407 76 S HN 0.727 nan 8.310 nan 0.000 0.406 77 D N 1.680 121.909 120.400 -0.285 0.000 2.607 77 D HA 0.353 5.005 4.640 0.019 0.000 0.253 77 D C 1.450 177.754 176.300 0.007 0.000 1.171 77 D CA -0.768 53.157 54.000 -0.126 0.000 1.084 77 D CB -0.232 40.591 40.800 0.038 0.000 1.203 77 D HN 0.340 nan 8.370 nan 0.000 0.629 78 L N -0.120 121.201 121.223 0.164 0.000 2.093 78 L HA -0.120 4.232 4.340 0.019 0.000 0.208 78 L C 2.331 179.205 176.870 0.006 0.000 1.085 78 L CA 1.644 56.517 54.840 0.055 0.000 0.755 78 L CB -0.497 41.530 42.059 -0.055 0.000 0.904 78 L HN 0.516 nan 8.230 nan 0.000 0.435 79 S N -1.668 114.049 115.700 0.030 0.000 2.584 79 S HA -0.126 4.355 4.470 0.019 0.000 0.240 79 S C 1.574 176.170 174.600 -0.007 0.000 0.975 79 S CA 1.275 59.486 58.200 0.019 0.000 0.949 79 S CB -0.566 62.666 63.200 0.053 0.000 0.761 79 S HN 0.606 nan 8.310 nan 0.000 0.536 80 T N -4.908 109.625 114.554 -0.035 0.000 2.955 80 T HA 0.607 4.969 4.350 0.019 0.000 0.251 80 T C 1.453 176.113 174.700 -0.066 0.000 1.002 80 T CA 0.559 62.624 62.100 -0.060 0.000 0.970 80 T CB 0.496 69.297 68.868 -0.110 0.000 1.091 80 T HN 0.958 nan 8.240 nan 0.000 0.495 81 G N 1.128 109.887 108.800 -0.068 0.000 2.738 81 G HA2 -0.116 3.855 3.960 0.019 0.000 0.195 81 G HA3 -0.116 3.855 3.960 0.019 0.000 0.195 81 G C -0.171 174.680 174.900 -0.081 0.000 1.001 81 G CA -0.442 44.620 45.100 -0.064 0.000 0.759 81 G HN 0.510 nan 8.290 nan 0.000 0.494 82 N N 0.735 119.359 118.700 -0.126 0.000 2.483 82 N HA 0.464 5.215 4.740 0.019 0.000 0.264 82 N C 1.063 176.568 175.510 -0.009 0.000 1.197 82 N CA 0.379 53.317 53.050 -0.187 0.000 0.927 82 N CB 0.641 38.889 38.487 -0.398 0.000 1.065 82 N HN 0.304 nan 8.380 nan 0.000 0.461 83 M N 2.342 121.949 119.600 0.013 0.000 2.289 83 M HA 0.078 4.570 4.480 0.019 0.000 0.335 83 M C 0.835 177.304 176.300 0.282 0.000 0.961 83 M CA -0.104 55.294 55.300 0.165 0.000 1.018 83 M CB 0.962 33.591 32.600 0.047 0.000 1.678 83 M HN 0.236 nan 8.290 nan 0.000 0.589 84 V N -0.526 119.411 119.914 0.039 0.000 2.627 84 V HA 0.091 4.223 4.120 0.019 0.000 0.239 84 V C 0.673 176.551 176.094 -0.359 0.000 1.077 84 V CA 0.811 63.105 62.300 -0.010 0.000 1.103 84 V CB 0.055 31.873 31.823 -0.009 0.000 0.802 84 V HN 0.442 nan 8.190 nan 0.000 0.482 85 H N -1.044 117.606 119.070 -0.701 0.000 2.980 85 H HA 0.776 5.343 4.556 0.019 0.000 0.367 85 H C -0.922 173.772 175.328 -1.057 0.000 1.206 85 H CA -0.561 54.824 56.048 -1.105 0.000 1.126 85 H CB 2.195 31.019 29.762 -1.564 0.000 1.838 85 H HN 0.154 nan 8.280 nan 0.000 0.552 86 A N 1.353 123.665 122.820 -0.847 0.000 2.292 86 A HA 0.581 4.913 4.320 0.019 0.000 0.319 86 A C -0.725 176.592 177.584 -0.446 0.000 1.206 86 A CA -0.604 51.062 52.037 -0.619 0.000 0.835 86 A CB 0.851 19.623 19.000 -0.379 0.000 1.164 86 A HN 0.626 nan 8.150 nan 0.000 0.505 87 S N 0.974 116.310 115.700 -0.606 0.000 2.668 87 S HA 0.552 5.034 4.470 0.019 0.000 0.277 87 S C -1.623 172.766 174.600 -0.351 0.000 1.170 87 S CA -0.263 57.766 58.200 -0.285 0.000 0.994 87 S CB 0.624 63.878 63.200 0.091 0.000 1.051 87 S HN 0.527 nan 8.310 nan 0.000 0.484 88 Y N 1.876 122.407 120.300 0.384 0.000 2.341 88 Y HA 0.617 5.180 4.550 0.022 0.000 0.338 88 Y C -0.323 175.871 175.900 0.490 0.000 0.965 88 Y CA -1.038 57.340 58.100 0.464 0.000 1.108 88 Y CB 1.122 39.779 38.460 0.328 0.000 1.180 88 Y HN 0.532 nan 8.280 nan 0.000 0.458 89 L N 5.227 126.770 121.223 0.535 0.000 2.264 89 L HA 0.576 4.927 4.340 0.019 0.000 0.289 89 L C -1.357 175.701 176.870 0.314 0.000 1.044 89 L CA -0.301 54.684 54.840 0.241 0.000 0.807 89 L CB 0.369 42.304 42.059 -0.206 0.000 1.192 89 L HN 0.593 nan 8.230 nan 0.000 0.425 90 L N 4.809 126.236 121.223 0.340 0.000 2.334 90 L HA 0.747 5.099 4.340 0.019 0.000 0.276 90 L C 0.130 177.079 176.870 0.132 0.000 1.014 90 L CA -0.527 54.487 54.840 0.291 0.000 0.815 90 L CB 2.044 44.323 42.059 0.368 0.000 1.268 90 L HN 0.746 nan 8.230 nan 0.000 0.428 91 T N -1.621 112.960 114.554 0.045 0.000 2.864 91 T HA 0.670 5.031 4.350 0.019 0.000 0.289 91 T C -0.521 174.135 174.700 -0.073 0.000 1.082 91 T CA -0.925 61.139 62.100 -0.060 0.000 1.009 91 T CB 1.956 70.775 68.868 -0.081 0.000 1.234 91 T HN 0.417 nan 8.240 nan 0.000 0.526 92 S N -0.128 115.502 115.700 -0.117 0.000 2.325 92 S HA 0.550 5.031 4.470 0.019 0.000 0.228 92 S C 0.425 174.962 174.600 -0.104 0.000 0.942 92 S CA 0.598 58.733 58.200 -0.108 0.000 1.070 92 S CB -0.247 62.868 63.200 -0.143 0.000 1.232 92 S HN 2.252 nan 8.310 nan 0.000 0.405 93 G N 4.725 113.483 108.800 -0.071 0.000 2.547 93 G HA2 -0.268 3.703 3.960 0.019 0.000 0.271 93 G HA3 -0.268 3.703 3.960 0.019 0.000 0.271 93 G C 0.076 174.931 174.900 -0.074 0.000 1.209 93 G CA 0.672 45.736 45.100 -0.059 0.000 0.959 93 G HN 0.638 nan 8.290 nan 0.000 0.563 94 D N 0.495 120.853 120.400 -0.069 0.000 2.363 94 D HA 0.108 4.760 4.640 0.019 0.000 0.220 94 D C 1.328 177.564 176.300 -0.107 0.000 0.994 94 D CA 0.064 54.019 54.000 -0.075 0.000 0.890 94 D CB 0.027 40.803 40.800 -0.041 0.000 0.906 94 D HN 0.283 nan 8.370 nan 0.000 0.530 95 L N 1.697 122.834 121.223 -0.143 0.000 2.410 95 L HA 0.207 4.559 4.340 0.019 0.000 0.273 95 L C -0.104 176.612 176.870 -0.258 0.000 1.144 95 L CA 0.485 55.188 54.840 -0.230 0.000 0.863 95 L CB 0.154 42.021 42.059 -0.320 0.000 1.140 95 L HN -0.133 nan 8.230 nan 0.000 0.463 96 R N 5.429 125.799 120.500 -0.218 0.000 2.532 96 R HA 0.477 4.828 4.340 0.019 0.000 0.297 96 R C -1.490 174.855 176.300 0.075 0.000 0.984 96 R CA -0.669 55.349 56.100 -0.137 0.000 0.884 96 R CB 1.981 32.196 30.300 -0.141 0.000 1.182 96 R HN 0.316 nan 8.270 nan 0.000 0.442 97 F N 2.930 122.916 119.950 0.059 0.000 2.444 97 F HA 0.427 4.963 4.527 0.016 0.000 0.342 97 F C -0.254 175.568 175.800 0.036 0.000 1.121 97 F CA -1.446 56.598 58.000 0.075 0.000 0.997 97 F CB 1.628 40.760 39.000 0.220 0.000 1.130 97 F HN 0.243 nan 8.300 nan 0.000 0.454 98 L N 4.910 126.203 121.223 0.118 0.000 2.333 98 L HA 0.652 5.003 4.340 0.019 0.000 0.280 98 L C -1.721 175.093 176.870 -0.094 0.000 1.004 98 L CA -0.451 54.477 54.840 0.147 0.000 0.820 98 L CB 0.784 43.001 42.059 0.263 0.000 1.247 98 L HN 0.300 nan 8.230 nan 0.000 0.416 99 F N 3.046 123.143 119.950 0.245 0.000 2.427 99 F HA 0.653 5.193 4.527 0.021 0.000 0.348 99 F C 0.255 176.168 175.800 0.187 0.000 1.125 99 F CA -0.464 57.653 58.000 0.195 0.000 0.989 99 F CB 2.062 41.116 39.000 0.091 0.000 1.165 99 F HN 0.361 nan 8.300 nan 0.000 0.442 100 T N 2.634 117.368 114.554 0.299 0.000 2.848 100 T HA 0.835 5.196 4.350 0.019 0.000 0.285 100 T C -0.663 174.075 174.700 0.064 0.000 0.995 100 T CA -0.715 61.466 62.100 0.135 0.000 0.970 100 T CB 1.714 70.656 68.868 0.123 0.000 0.976 100 T HN 0.703 nan 8.240 nan 0.000 0.441 101 A N 4.156 126.921 122.820 -0.092 0.000 2.423 101 A HA 0.997 5.329 4.320 0.019 0.000 0.304 101 A C -2.907 174.550 177.584 -0.211 0.000 1.104 101 A CA -2.044 49.909 52.037 -0.141 0.000 0.757 101 A CB 1.581 20.514 19.000 -0.111 0.000 1.313 101 A HN 0.549 nan 8.150 nan 0.000 0.423 102 P HA 0.411 nan 4.420 nan 0.000 0.290 102 P C -1.154 176.140 177.300 -0.011 0.000 1.275 102 P CA -0.148 62.920 63.100 -0.054 0.000 0.841 102 P CB 0.923 32.629 31.700 0.010 0.000 1.042 103 Y N -0.185 120.110 120.300 -0.010 0.000 2.436 103 Y HA 0.218 4.779 4.550 0.019 0.000 0.336 103 Y C 1.775 177.761 175.900 0.143 0.000 1.318 103 Y CA -0.967 57.159 58.100 0.044 0.000 1.493 103 Y CB 1.042 39.514 38.460 0.021 0.000 1.547 103 Y HN 0.304 nan 8.280 nan 0.000 0.549 104 S N 1.251 117.120 115.700 0.283 0.000 2.549 104 S HA 0.065 4.546 4.470 0.019 0.000 0.283 104 S C -1.727 172.999 174.600 0.210 0.000 1.320 104 S CA -1.250 57.065 58.200 0.193 0.000 1.058 104 S CB 0.718 63.970 63.200 0.086 0.000 0.882 104 S HN 0.350 nan 8.310 nan 0.000 0.498 105 P HA -0.119 nan 4.420 nan 0.000 0.218 105 P C 0.367 177.624 177.300 -0.072 0.000 1.150 105 P CA 1.227 64.223 63.100 -0.173 0.000 0.841 105 P CB -0.099 31.482 31.700 -0.199 0.000 0.784 118 A N 1.176 123.966 122.820 -0.050 0.000 2.292 118 A HA 0.720 5.052 4.320 0.019 0.000 0.319 118 A C 1.568 179.144 177.584 -0.014 0.000 1.206 118 A CA 0.322 52.280 52.037 -0.132 0.000 0.835 118 A CB 1.091 20.068 19.000 -0.039 0.000 1.164 118 A HN 0.720 nan 8.150 nan 0.000 0.505 119 S N 2.926 118.587 115.700 -0.064 0.000 2.359 119 S HA -0.142 4.339 4.470 0.019 0.000 0.223 119 S C 0.742 175.475 174.600 0.222 0.000 1.039 119 S CA 1.312 59.572 58.200 0.101 0.000 1.042 119 S CB -0.762 62.483 63.200 0.075 0.000 0.915 119 S HN 0.615 nan 8.310 nan 0.000 0.439 120 I N 4.324 125.093 120.570 0.332 0.000 2.278 120 I HA 0.184 4.365 4.170 0.019 0.000 0.296 120 I C -1.312 174.924 176.117 0.199 0.000 1.121 120 I CA -2.053 59.368 61.300 0.202 0.000 1.267 120 I CB 0.986 39.050 38.000 0.107 0.000 1.447 120 I HN 0.155 nan 8.210 nan 0.000 0.509 121 P HA -0.227 nan 4.420 nan 0.000 0.217 121 P C 1.362 178.734 177.300 0.119 0.000 1.148 121 P CA 1.455 64.619 63.100 0.105 0.000 0.828 121 P CB 0.148 31.869 31.700 0.036 0.000 0.783 122 S N -1.757 114.007 115.700 0.107 0.000 2.555 122 S HA -0.055 4.427 4.470 0.019 0.000 0.230 122 S C 0.616 175.324 174.600 0.180 0.000 0.978 122 S CA -0.499 57.760 58.200 0.099 0.000 0.934 122 S CB -1.360 61.866 63.200 0.043 0.000 0.766 122 S HN 0.059 nan 8.310 nan 0.000 0.533 123 F N 3.658 123.656 119.950 0.081 0.000 2.484 123 F HA 0.404 4.942 4.527 0.019 0.000 0.360 123 F C -0.125 175.704 175.800 0.048 0.000 1.101 123 F CA -0.209 57.837 58.000 0.076 0.000 1.251 123 F CB 0.557 39.515 39.000 -0.069 0.000 1.132 123 F HN 0.352 nan 8.300 nan 0.000 0.570 124 D N 2.252 122.261 120.400 -0.651 0.000 2.977 124 D HA 0.215 4.867 4.640 0.019 0.000 0.220 124 D C 0.044 175.940 176.300 -0.674 0.000 1.267 124 D CA -0.565 53.226 54.000 -0.348 0.000 0.884 124 D CB 0.819 41.571 40.800 -0.080 0.000 1.667 124 D HN 0.538 nan 8.370 nan 0.000 0.536 125 H N 2.305 121.147 119.070 -0.379 0.000 2.517 125 H HA -0.124 4.444 4.556 0.020 0.000 0.292 125 H C 2.316 177.467 175.328 -0.295 0.000 1.062 125 H CA 2.825 58.709 56.048 -0.275 0.000 1.117 125 H CB -0.688 29.045 29.762 -0.049 0.000 1.415 125 H HN 0.648 nan 8.280 nan 0.000 0.631 126 G N -0.693 108.108 108.800 0.002 0.000 2.596 126 G HA2 -0.350 3.621 3.960 0.019 0.000 0.223 126 G HA3 -0.350 3.621 3.960 0.019 0.000 0.223 126 G C 1.911 176.769 174.900 -0.070 0.000 1.120 126 G CA 1.686 46.770 45.100 -0.026 0.000 0.752 126 G HN 0.430 nan 8.290 nan 0.000 0.596 127 S N -1.080 114.534 115.700 -0.144 0.000 2.357 127 S HA -0.135 4.347 4.470 0.019 0.000 0.221 127 S C 2.357 176.821 174.600 -0.227 0.000 1.031 127 S CA 0.946 59.099 58.200 -0.079 0.000 0.982 127 S CB -0.538 62.653 63.200 -0.015 0.000 0.853 127 S HN 0.581 nan 8.310 nan 0.000 0.458 128 C N 2.639 121.440 119.300 -0.831 0.000 2.432 128 C HA -0.016 4.456 4.460 0.019 0.000 0.277 128 C C 2.838 177.627 174.990 -0.335 0.000 1.249 128 C CA 0.675 58.931 59.018 -1.269 0.000 1.725 128 C CB -1.202 25.578 27.740 -1.601 0.000 2.028 128 C HN 0.483 nan 8.230 nan 0.000 0.477 129 R N 0.578 120.956 120.500 -0.202 0.000 2.113 129 R HA -0.131 4.221 4.340 0.019 0.000 0.231 129 R C 2.487 178.866 176.300 0.132 0.000 1.129 129 R CA 1.974 58.082 56.100 0.014 0.000 0.915 129 R CB -1.322 28.988 30.300 0.017 0.000 0.837 129 R HN 0.513 nan 8.270 nan 0.000 0.430 130 S N 0.824 116.579 115.700 0.092 0.000 2.372 130 S HA -0.203 4.278 4.470 0.019 0.000 0.227 130 S C 1.638 176.334 174.600 0.161 0.000 1.044 130 S CA 1.645 59.904 58.200 0.099 0.000 1.050 130 S CB -0.487 62.754 63.200 0.068 0.000 0.901 130 S HN 0.332 nan 8.310 nan 0.000 0.447 131 F N 1.197 121.225 119.950 0.129 0.000 2.063 131 F HA -0.217 4.321 4.527 0.018 0.000 0.298 131 F C 1.898 177.853 175.800 0.258 0.000 1.109 131 F CA 1.732 59.895 58.000 0.272 0.000 1.212 131 F CB -0.587 38.761 39.000 0.580 0.000 0.973 131 F HN 0.249 nan 8.300 nan 0.000 0.480 132 F N -0.068 120.182 119.950 0.501 0.000 2.206 132 F HA -0.064 4.474 4.527 0.018 0.000 0.298 132 F C 2.791 178.669 175.800 0.130 0.000 1.090 132 F CA 1.552 59.756 58.000 0.341 0.000 1.323 132 F CB -0.893 38.286 39.000 0.299 0.000 1.028 132 F HN 0.067 nan 8.300 nan 0.000 0.492 133 S N -1.488 114.312 115.700 0.165 0.000 2.383 133 S HA -0.186 4.296 4.470 0.019 0.000 0.227 133 S C 2.296 176.831 174.600 -0.107 0.000 1.026 133 S CA 1.593 59.813 58.200 0.033 0.000 0.981 133 S CB -0.588 62.651 63.200 0.064 0.000 0.818 133 S HN 0.449 nan 8.310 nan 0.000 0.472 134 S N -0.946 114.645 115.700 -0.181 0.000 2.441 134 S HA 0.076 4.558 4.470 0.019 0.000 0.224 134 S C 1.603 175.967 174.600 -0.394 0.000 1.043 134 S CA 0.231 58.240 58.200 -0.318 0.000 0.948 134 S CB -0.320 62.616 63.200 -0.440 0.000 0.810 134 S HN 0.693 nan 8.310 nan 0.000 0.504 135 H N 0.310 119.216 119.070 -0.274 0.000 2.604 135 H HA 0.387 4.954 4.556 0.019 0.000 0.273 135 H C 1.519 176.650 175.328 -0.329 0.000 0.971 135 H CA 0.759 56.597 56.048 -0.350 0.000 1.249 135 H CB 0.103 29.511 29.762 -0.591 0.000 1.449 135 H HN 0.546 nan 8.280 nan 0.000 0.512 136 G N 1.120 109.723 108.800 -0.329 0.000 2.627 136 G HA2 -0.238 3.734 3.960 0.019 0.000 0.214 136 G HA3 -0.238 3.734 3.960 0.019 0.000 0.214 136 G C -0.725 174.013 174.900 -0.271 0.000 1.331 136 G CA -0.342 44.429 45.100 -0.547 0.000 0.891 136 G HN 0.288 nan 8.290 nan 0.000 0.539 137 L N 1.401 122.618 121.223 -0.010 0.000 2.525 137 L HA 0.532 4.884 4.340 0.019 0.000 0.278 137 L C 1.137 178.278 176.870 0.452 0.000 1.218 137 L CA 2.461 57.600 54.840 0.497 0.000 0.878 137 L CB 0.368 42.714 42.059 0.478 0.000 1.127 137 L HN 2.242 nan 8.230 nan 0.000 0.492 138 G N 2.865 112.035 108.800 0.616 0.000 2.338 138 G HA2 0.351 4.323 3.960 0.019 0.000 0.295 138 G HA3 0.351 4.323 3.960 0.019 0.000 0.295 138 G C -1.783 173.249 174.900 0.219 0.000 1.461 138 G CA -0.637 44.714 45.100 0.418 0.000 0.817 138 G HN 0.454 nan 8.290 nan 0.000 0.556 139 V N 0.797 120.602 119.914 -0.182 0.000 2.555 139 V HA 0.370 4.501 4.120 0.019 0.000 0.286 139 V C 1.497 177.509 176.094 -0.138 0.000 1.044 139 V CA 0.473 62.475 62.300 -0.496 0.000 1.026 139 V CB 1.175 32.638 31.823 -0.599 0.000 0.981 139 V HN 0.943 nan 8.190 nan 0.000 0.480 140 R N 4.292 124.516 120.500 -0.460 0.000 2.167 140 R HA 0.445 4.797 4.340 0.019 0.000 0.201 140 R C 0.481 176.419 176.300 -0.604 0.000 1.024 140 R CA 1.042 56.689 56.100 -0.755 0.000 1.053 140 R CB 0.337 29.498 30.300 -1.898 0.000 0.987 140 R HN 0.740 nan 8.270 nan 0.000 0.493 141 A N 0.461 122.956 122.820 -0.541 0.000 2.356 141 A HA 0.665 4.997 4.320 0.019 0.000 0.310 141 A C -1.435 175.947 177.584 -0.336 0.000 1.075 141 A CA -0.677 51.117 52.037 -0.405 0.000 0.746 141 A CB 2.163 20.946 19.000 -0.362 0.000 1.221 141 A HN 0.028 nan 8.150 nan 0.000 0.443 142 V N 2.705 122.452 119.914 -0.279 0.000 2.266 142 V HA 0.562 4.694 4.120 0.019 0.000 0.271 142 V C 0.516 176.513 176.094 -0.162 0.000 1.032 142 V CA -0.139 62.042 62.300 -0.197 0.000 0.806 142 V CB 0.707 32.459 31.823 -0.118 0.000 1.052 142 V HN 1.146 nan 8.190 nan 0.000 0.449 143 A N 6.646 129.319 122.820 -0.245 0.000 2.303 143 A HA 0.948 5.279 4.320 0.019 0.000 0.317 143 A C -0.406 177.236 177.584 0.096 0.000 1.149 143 A CA -0.469 51.456 52.037 -0.186 0.000 0.822 143 A CB 1.007 19.727 19.000 -0.467 0.000 1.131 143 A HN 0.849 nan 8.150 nan 0.000 0.493 144 I N -1.067 119.605 120.570 0.169 0.000 2.686 144 I HA 0.508 4.689 4.170 0.019 0.000 0.295 144 I C -0.551 175.730 176.117 0.274 0.000 1.114 144 I CA -0.588 60.881 61.300 0.280 0.000 1.038 144 I CB 1.568 39.708 38.000 0.233 0.000 1.238 144 I HN 0.687 nan 8.210 nan 0.000 0.420 145 E N 3.714 124.096 120.200 0.304 0.000 2.392 145 E HA 0.471 4.832 4.350 0.019 0.000 0.264 145 E C -0.588 176.149 176.600 0.229 0.000 1.024 145 E CA 0.076 56.641 56.400 0.275 0.000 0.903 145 E CB 1.918 31.810 29.700 0.319 0.000 0.963 145 E HN 0.600 nan 8.360 nan 0.000 0.432 146 V N -0.296 119.734 119.914 0.193 0.000 3.188 146 V HA 0.290 4.422 4.120 0.019 0.000 0.305 146 V C 0.617 176.776 176.094 0.109 0.000 1.232 146 V CA -0.856 61.540 62.300 0.159 0.000 1.043 146 V CB 1.918 33.811 31.823 0.117 0.000 1.068 146 V HN 0.494 nan 8.190 nan 0.000 0.439 147 E N 0.510 120.763 120.200 0.087 0.000 2.112 147 E HA 0.043 4.405 4.350 0.019 0.000 0.190 147 E C 0.108 176.724 176.600 0.027 0.000 0.979 147 E CA 1.507 57.945 56.400 0.063 0.000 0.814 147 E CB 0.273 30.008 29.700 0.057 0.000 0.762 147 E HN 0.856 nan 8.360 nan 0.000 0.460 148 D N -0.948 119.444 120.400 -0.013 0.000 2.336 148 D HA 0.273 4.925 4.640 0.019 0.000 0.248 148 D C 0.435 176.659 176.300 -0.126 0.000 1.326 148 D CA -0.051 53.918 54.000 -0.053 0.000 0.973 148 D CB 1.143 41.918 40.800 -0.043 0.000 1.255 148 D HN -0.096 nan 8.370 nan 0.000 0.558 149 A N 3.372 126.126 122.820 -0.110 0.000 1.948 149 A HA -0.253 4.079 4.320 0.019 0.000 0.220 149 A C 1.865 179.369 177.584 -0.134 0.000 1.177 149 A CA 2.195 54.154 52.037 -0.130 0.000 0.636 149 A CB -0.259 18.699 19.000 -0.070 0.000 0.815 149 A HN 0.622 nan 8.150 nan 0.000 0.449 150 E N 0.116 120.255 120.200 -0.103 0.000 2.047 150 E HA -0.144 4.217 4.350 0.019 0.000 0.191 150 E C 2.049 178.622 176.600 -0.046 0.000 0.987 150 E CA 2.059 58.422 56.400 -0.062 0.000 0.799 150 E CB -0.773 28.891 29.700 -0.061 0.000 0.752 150 E HN 0.416 nan 8.360 nan 0.000 0.449 151 S N -0.205 115.433 115.700 -0.104 0.000 2.345 151 S HA -0.094 4.388 4.470 0.019 0.000 0.220 151 S C 2.157 176.586 174.600 -0.286 0.000 1.031 151 S CA 1.651 59.777 58.200 -0.123 0.000 0.996 151 S CB -0.886 62.263 63.200 -0.085 0.000 0.882 151 S HN 0.528 nan 8.310 nan 0.000 0.445 152 A N 0.678 123.182 122.820 -0.528 0.000 1.903 152 A HA -0.119 4.212 4.320 0.019 0.000 0.219 152 A C 2.074 178.947 177.584 -1.185 0.000 1.191 152 A CA 2.000 53.233 52.037 -1.339 0.000 0.638 152 A CB -1.248 16.754 19.000 -1.663 0.000 0.823 152 A HN 0.735 nan 8.150 nan 0.000 0.451 153 F N 0.287 119.779 119.950 -0.765 0.000 2.259 153 F HA -0.047 4.491 4.527 0.019 0.000 0.298 153 F C 2.609 178.262 175.800 -0.245 0.000 1.088 153 F CA 1.447 59.230 58.000 -0.362 0.000 1.358 153 F CB -0.238 38.676 39.000 -0.143 0.000 1.040 153 F HN 0.239 nan 8.300 nan 0.000 0.505 154 S N 0.673 116.309 115.700 -0.106 0.000 2.349 154 S HA -0.191 4.290 4.470 0.019 0.000 0.216 154 S C 2.011 176.511 174.600 -0.166 0.000 1.033 154 S CA 1.912 60.057 58.200 -0.091 0.000 1.021 154 S CB -0.580 62.599 63.200 -0.034 0.000 0.968 154 S HN 0.282 nan 8.310 nan 0.000 0.426 155 I N 1.917 122.412 120.570 -0.126 0.000 2.194 155 I HA -0.160 4.022 4.170 0.019 0.000 0.246 155 I C 2.666 178.779 176.117 -0.006 0.000 1.093 155 I CA 1.429 62.719 61.300 -0.017 0.000 1.355 155 I CB -0.819 37.266 38.000 0.141 0.000 1.046 155 I HN 0.239 nan 8.210 nan 0.000 0.413 156 S N -0.245 115.405 115.700 -0.084 0.000 2.370 156 S HA -0.148 4.333 4.470 0.019 0.000 0.226 156 S C 2.168 176.621 174.600 -0.245 0.000 1.033 156 S CA 1.450 59.627 58.200 -0.037 0.000 1.011 156 S CB -0.430 62.674 63.200 -0.161 0.000 0.852 156 S HN 0.285 nan 8.310 nan 0.000 0.457 157 V N 1.651 121.308 119.914 -0.428 0.000 2.515 157 V HA -0.102 4.030 4.120 0.019 0.000 0.250 157 V C 2.425 178.413 176.094 -0.177 0.000 1.058 157 V CA 1.492 63.555 62.300 -0.395 0.000 1.064 157 V CB -0.967 30.534 31.823 -0.536 0.000 0.675 157 V HN 0.540 nan 8.190 nan 0.000 0.461 158 A N -0.048 122.700 122.820 -0.119 0.000 2.168 158 A HA -0.043 4.288 4.320 0.019 0.000 0.215 158 A C 1.392 178.972 177.584 -0.007 0.000 1.152 158 A CA 0.944 52.952 52.037 -0.048 0.000 0.716 158 A CB -0.294 18.686 19.000 -0.032 0.000 0.794 158 A HN 0.594 nan 8.150 nan 0.000 0.465 159 N N -0.701 118.007 118.700 0.014 0.000 2.467 159 N HA 0.282 5.033 4.740 0.019 0.000 0.278 159 N C 0.880 176.465 175.510 0.125 0.000 1.306 159 N CA 0.730 53.823 53.050 0.071 0.000 0.905 159 N CB 0.848 39.394 38.487 0.099 0.000 1.236 159 N HN 0.499 nan 8.380 nan 0.000 0.509 160 G N 0.398 109.250 108.800 0.087 0.000 2.225 160 G HA2 -0.300 3.672 3.960 0.019 0.000 0.254 160 G HA3 -0.300 3.672 3.960 0.019 0.000 0.254 160 G C 0.391 175.418 174.900 0.212 0.000 0.988 160 G CA 0.057 45.256 45.100 0.165 0.000 0.625 160 G HN 0.624 nan 8.290 nan 0.000 0.527 161 A N 1.364 124.143 122.820 -0.068 0.000 2.546 161 A HA 0.499 4.831 4.320 0.019 0.000 0.243 161 A C 0.818 178.290 177.584 -0.187 0.000 1.063 161 A CA 0.274 52.006 52.037 -0.508 0.000 0.757 161 A CB 0.103 18.350 19.000 -1.256 0.000 0.991 161 A HN 0.666 nan 8.150 nan 0.000 0.503 162 I N 4.758 125.331 120.570 0.004 0.000 2.441 162 I HA 0.244 4.425 4.170 0.019 0.000 0.287 162 I C -1.976 174.103 176.117 -0.063 0.000 1.049 162 I CA -2.043 59.251 61.300 -0.010 0.000 1.381 162 I CB 0.831 38.844 38.000 0.022 0.000 1.409 162 I HN 0.448 nan 8.210 nan 0.000 0.523 163 P HA 0.259 nan 4.420 nan 0.000 0.296 163 P C 0.002 177.364 177.300 0.103 0.000 1.306 163 P CA -0.333 62.817 63.100 0.083 0.000 0.818 163 P CB 1.897 33.687 31.700 0.150 0.000 0.969 164 S N 1.926 117.696 115.700 0.116 0.000 2.620 164 S HA 0.141 4.623 4.470 0.019 0.000 0.234 164 S C 0.830 175.461 174.600 0.053 0.000 1.064 164 S CA 0.167 58.406 58.200 0.065 0.000 0.920 164 S CB -0.350 62.869 63.200 0.031 0.000 0.826 164 S HN 0.481 nan 8.310 nan 0.000 0.557 165 S N 3.584 119.305 115.700 0.035 0.000 2.502 165 S HA 0.671 5.152 4.470 0.019 0.000 0.304 165 S C -3.001 171.447 174.600 -0.253 0.000 1.097 165 S CA -1.810 56.352 58.200 -0.062 0.000 1.045 165 S CB 1.648 64.802 63.200 -0.076 0.000 1.019 165 S HN 0.306 nan 8.310 nan 0.000 0.481 166 P HA 0.407 nan 4.420 nan 0.000 0.276 166 P C -2.868 174.068 177.300 -0.607 0.000 1.261 166 P CA -1.757 61.008 63.100 -0.558 0.000 0.800 166 P CB -0.627 30.935 31.700 -0.230 0.000 1.066 167 P HA 0.206 nan 4.420 nan 0.000 0.269 167 P C -0.501 176.653 177.300 -0.243 0.000 1.209 167 P CA 0.655 63.503 63.100 -0.421 0.000 0.776 167 P CB 0.204 31.713 31.700 -0.318 0.000 0.876 168 I N 2.261 122.718 120.570 -0.189 0.000 2.571 168 I HA 0.146 4.328 4.170 0.019 0.000 0.286 168 I C -0.573 175.470 176.117 -0.123 0.000 1.134 168 I CA -0.726 60.495 61.300 -0.132 0.000 1.052 168 I CB 1.794 39.729 38.000 -0.109 0.000 1.237 168 I HN -0.004 nan 8.210 nan 0.000 0.435 169 V N 6.788 126.641 119.914 -0.101 0.000 2.498 169 V HA 0.378 4.509 4.120 0.019 0.000 0.279 169 V C 0.274 176.317 176.094 -0.085 0.000 1.048 169 V CA -0.449 61.793 62.300 -0.098 0.000 0.967 169 V CB 1.546 33.324 31.823 -0.076 0.000 0.988 169 V HN 0.404 nan 8.190 nan 0.000 0.473 170 L N 4.450 125.614 121.223 -0.098 0.000 2.294 170 L HA 0.474 4.825 4.340 0.019 0.000 0.283 170 L C 0.823 177.657 176.870 -0.061 0.000 1.015 170 L CA -0.340 54.455 54.840 -0.075 0.000 0.831 170 L CB 0.741 42.745 42.059 -0.092 0.000 1.217 170 L HN 0.878 nan 8.230 nan 0.000 0.420 171 N N 3.129 121.807 118.700 -0.037 0.000 2.686 171 N HA -0.195 4.556 4.740 0.019 0.000 0.261 171 N C -0.081 175.413 175.510 -0.026 0.000 1.001 171 N CA 0.077 53.113 53.050 -0.024 0.000 0.764 171 N CB -0.057 38.423 38.487 -0.012 0.000 0.898 171 N HN 0.722 nan 8.380 nan 0.000 0.544 172 E N -2.773 117.408 120.200 -0.032 0.000 2.237 172 E HA -0.310 4.051 4.350 0.019 0.000 0.223 172 E C 0.628 177.213 176.600 -0.026 0.000 1.349 172 E CA 1.047 57.429 56.400 -0.029 0.000 0.715 172 E CB -1.372 28.319 29.700 -0.016 0.000 1.143 172 E HN 0.689 nan 8.360 nan 0.000 0.364 173 A N -0.764 122.028 122.820 -0.046 0.000 1.949 173 A HA 0.296 4.628 4.320 0.019 0.000 0.200 173 A C 0.803 178.319 177.584 -0.114 0.000 1.832 173 A CA 0.568 52.583 52.037 -0.037 0.000 1.004 173 A CB 0.481 19.474 19.000 -0.012 0.000 1.102 173 A HN 0.322 nan 8.150 nan 0.000 0.595 174 V N -1.332 118.451 119.914 -0.219 0.000 2.769 174 V HA 0.803 4.934 4.120 0.019 0.000 0.312 174 V C -0.773 175.148 176.094 -0.288 0.000 1.058 174 V CA -0.276 61.772 62.300 -0.419 0.000 0.952 174 V CB 1.382 32.805 31.823 -0.668 0.000 1.019 174 V HN 0.274 nan 8.190 nan 0.000 0.445 175 T N 4.877 119.257 114.554 -0.291 0.000 2.812 175 T HA 0.715 5.076 4.350 0.019 0.000 0.282 175 T C -0.783 173.794 174.700 -0.206 0.000 0.990 175 T CA -0.021 61.959 62.100 -0.201 0.000 0.960 175 T CB 1.373 70.151 68.868 -0.149 0.000 0.948 175 T HN 0.779 nan 8.240 nan 0.000 0.438 176 I N 2.874 123.335 120.570 -0.182 0.000 2.436 176 I HA 0.753 4.935 4.170 0.019 0.000 0.289 176 I C -0.733 175.289 176.117 -0.158 0.000 1.010 176 I CA -0.467 60.738 61.300 -0.157 0.000 1.098 176 I CB 1.115 39.020 38.000 -0.158 0.000 1.266 176 I HN 0.871 nan 8.210 nan 0.000 0.434 177 A N 6.163 128.917 122.820 -0.110 0.000 2.475 177 A HA 0.893 5.224 4.320 0.019 0.000 0.301 177 A C -1.393 176.167 177.584 -0.041 0.000 1.059 177 A CA -0.582 51.349 52.037 -0.176 0.000 0.710 177 A CB 1.375 20.258 19.000 -0.194 0.000 1.288 177 A HN 0.634 nan 8.150 nan 0.000 0.408 178 E N 0.503 120.675 120.200 -0.046 0.000 2.275 178 E HA 0.551 4.913 4.350 0.019 0.000 0.270 178 E C -0.929 175.730 176.600 0.098 0.000 0.882 178 E CA -0.907 55.471 56.400 -0.037 0.000 0.758 178 E CB 2.379 32.023 29.700 -0.093 0.000 1.195 178 E HN 0.725 nan 8.360 nan 0.000 0.419 179 V N -0.996 118.887 119.914 -0.053 0.000 3.046 179 V HA 0.537 4.669 4.120 0.019 0.000 0.316 179 V C -0.468 175.554 176.094 -0.120 0.000 1.104 179 V CA -1.283 60.962 62.300 -0.092 0.000 1.006 179 V CB 1.836 33.483 31.823 -0.294 0.000 1.058 179 V HN 0.497 nan 8.190 nan 0.000 0.440 180 K N 1.679 122.045 120.400 -0.058 0.000 2.312 180 K HA 0.315 4.647 4.320 0.019 0.000 0.287 180 K C 0.027 176.727 176.600 0.167 0.000 1.062 180 K CA -0.366 55.946 56.287 0.042 0.000 0.934 180 K CB 1.748 34.304 32.500 0.093 0.000 1.027 180 K HN 0.650 nan 8.250 nan 0.000 0.478 181 L N 4.362 125.593 121.223 0.014 0.000 2.194 181 L HA 0.070 4.422 4.340 0.019 0.000 0.197 181 L C -0.277 176.614 176.870 0.035 0.000 1.106 181 L CA 1.377 56.168 54.840 -0.082 0.000 0.785 181 L CB 0.008 41.742 42.059 -0.542 0.000 0.960 181 L HN 0.650 nan 8.230 nan 0.000 0.465 182 Y N -2.907 117.487 120.300 0.157 0.000 2.565 182 Y HA 0.594 5.155 4.550 0.019 0.000 0.330 182 Y C 0.288 176.224 175.900 0.059 0.000 1.150 182 Y CA -1.504 56.665 58.100 0.115 0.000 1.055 182 Y CB -0.162 38.353 38.460 0.092 0.000 1.337 182 Y HN 0.447 nan 8.280 nan 0.000 0.457 183 G N 1.663 110.625 108.800 0.270 0.000 2.611 183 G HA2 -0.316 3.655 3.960 0.019 0.000 0.301 183 G HA3 -0.316 3.655 3.960 0.019 0.000 0.301 183 G C -0.199 174.788 174.900 0.145 0.000 1.233 183 G CA 0.967 46.169 45.100 0.170 0.000 0.993 183 G HN 0.817 nan 8.290 nan 0.000 0.553 184 D N 0.482 120.959 120.400 0.127 0.000 2.643 184 D HA 0.449 5.100 4.640 0.019 0.000 0.244 184 D C 0.196 176.628 176.300 0.220 0.000 1.257 184 D CA 0.064 54.199 54.000 0.224 0.000 0.831 184 D CB 0.704 41.749 40.800 0.409 0.000 1.043 184 D HN 0.367 nan 8.370 nan 0.000 0.488 185 V N 1.226 121.187 119.914 0.078 0.000 2.435 185 V HA 0.406 4.537 4.120 0.019 0.000 0.290 185 V C 0.502 176.487 176.094 -0.183 0.000 1.030 185 V CA -0.945 61.317 62.300 -0.063 0.000 0.881 185 V CB 1.757 33.518 31.823 -0.103 0.000 0.983 185 V HN 0.002 nan 8.190 nan 0.000 0.445 186 V N 3.281 123.055 119.914 -0.234 0.000 2.732 186 V HA 0.685 4.816 4.120 0.019 0.000 0.310 186 V C -0.482 175.454 176.094 -0.263 0.000 1.053 186 V CA -1.043 61.122 62.300 -0.225 0.000 0.957 186 V CB 1.798 33.494 31.823 -0.212 0.000 1.018 186 V HN 0.631 nan 8.190 nan 0.000 0.452 187 L N 3.503 124.571 121.223 -0.259 0.000 2.259 187 L HA 0.524 4.875 4.340 0.019 0.000 0.288 187 L C 0.252 176.844 176.870 -0.462 0.000 1.051 187 L CA -0.159 54.498 54.840 -0.305 0.000 0.824 187 L CB 0.538 42.454 42.059 -0.238 0.000 1.206 187 L HN 0.895 nan 8.230 nan 0.000 0.429 188 R N 3.808 124.090 120.500 -0.364 0.000 2.308 188 R HA 0.290 4.641 4.340 0.019 0.000 0.305 188 R C -1.424 174.696 176.300 -0.300 0.000 1.053 188 R CA -0.438 55.473 56.100 -0.315 0.000 0.957 188 R CB 0.563 30.738 30.300 -0.209 0.000 1.022 188 R HN 0.484 nan 8.270 nan 0.000 0.461 189 Y N 3.289 123.565 120.300 -0.040 0.000 2.341 189 Y HA 0.305 4.866 4.550 0.019 0.000 0.340 189 Y C -0.201 175.643 175.900 -0.093 0.000 0.997 189 Y CA -0.649 57.425 58.100 -0.044 0.000 1.149 189 Y CB 1.872 40.291 38.460 -0.068 0.000 1.171 189 Y HN 0.196 nan 8.280 nan 0.000 0.494 190 V N 3.355 123.309 119.914 0.066 0.000 2.444 190 V HA 0.621 4.752 4.120 0.019 0.000 0.294 190 V C -0.572 175.499 176.094 -0.037 0.000 1.022 190 V CA -0.864 61.371 62.300 -0.109 0.000 0.850 190 V CB 1.445 33.076 31.823 -0.320 0.000 0.992 190 V HN 0.777 nan 8.190 nan 0.000 0.426 191 S N 3.881 119.514 115.700 -0.111 0.000 2.536 191 S HA 0.858 5.340 4.470 0.019 0.000 0.287 191 S C -1.294 173.234 174.600 -0.120 0.000 1.101 191 S CA -0.704 57.496 58.200 0.001 0.000 0.950 191 S CB 1.761 64.956 63.200 -0.008 0.000 1.056 191 S HN 0.409 nan 8.310 nan 0.000 0.481 192 Y N 0.786 121.079 120.300 -0.012 0.000 2.654 192 Y HA 0.666 5.228 4.550 0.019 0.000 0.327 192 Y C 0.768 176.665 175.900 -0.005 0.000 1.122 192 Y CA -1.098 56.996 58.100 -0.010 0.000 1.227 192 Y CB 0.691 39.160 38.460 0.016 0.000 1.370 192 Y HN 0.820 nan 8.280 nan 0.000 0.528 203 L N 1.474 122.458 121.223 -0.398 0.000 2.415 203 L HA 0.613 4.965 4.340 0.019 0.000 0.256 203 L C -2.571 174.266 176.870 -0.054 0.000 1.010 203 L CA -1.799 52.764 54.840 -0.462 0.000 0.826 203 L CB 1.753 43.262 42.059 -0.917 0.000 1.405 203 L HN -0.092 nan 8.230 nan 0.000 0.410 204 P HA 0.330 nan 4.420 nan 0.000 0.269 204 P C 0.508 177.938 177.300 0.216 0.000 1.215 204 P CA 0.773 63.924 63.100 0.086 0.000 0.780 204 P CB 0.667 32.381 31.700 0.023 0.000 0.898 205 G N -0.014 108.887 108.800 0.169 0.000 2.253 205 G HA2 -0.247 3.724 3.960 0.019 0.000 0.251 205 G HA3 -0.247 3.724 3.960 0.019 0.000 0.251 205 G C -0.092 174.860 174.900 0.086 0.000 0.998 205 G CA -0.425 44.744 45.100 0.115 0.000 0.621 205 G HN 0.384 nan 8.290 nan 0.000 0.524 206 F N 1.548 121.519 119.950 0.035 0.000 2.411 206 F HA 0.665 5.202 4.527 0.018 0.000 0.350 206 F C 0.508 176.333 175.800 0.042 0.000 1.114 206 F CA -1.366 56.671 58.000 0.061 0.000 1.135 206 F CB 1.669 40.763 39.000 0.156 0.000 1.120 206 F HN 0.063 nan 8.300 nan 0.000 0.495 207 E N 3.896 124.162 120.200 0.110 0.000 2.200 207 E HA 0.239 4.600 4.350 0.019 0.000 0.283 207 E C -0.292 176.337 176.600 0.049 0.000 1.015 207 E CA -0.617 55.819 56.400 0.061 0.000 0.819 207 E CB 0.487 30.190 29.700 0.005 0.000 1.081 207 E HN 0.263 nan 8.360 nan 0.000 0.397 208 R N 2.469 122.996 120.500 0.044 0.000 2.698 208 R HA 0.141 4.493 4.340 0.019 0.000 0.266 208 R C -0.535 175.724 176.300 -0.068 0.000 1.026 208 R CA -0.167 55.936 56.100 0.005 0.000 1.102 208 R CB 0.324 30.635 30.300 0.017 0.000 0.978 208 R HN 0.328 nan 8.270 nan 0.000 0.436 209 V N 4.009 123.839 119.914 -0.139 0.000 2.313 209 V HA 0.119 4.251 4.120 0.019 0.000 0.278 209 V C 0.072 176.102 176.094 -0.106 0.000 1.017 209 V CA -0.566 61.610 62.300 -0.207 0.000 0.823 209 V CB 0.524 32.031 31.823 -0.528 0.000 1.010 209 V HN 0.755 nan 8.190 nan 0.000 0.443 217 L N 0.854 122.134 121.223 0.094 0.000 2.468 217 L HA 0.733 5.084 4.340 0.019 0.000 0.254 217 L C 0.384 177.264 176.870 0.016 0.000 1.171 217 L CA 0.703 55.599 54.840 0.093 0.000 0.809 217 L CB 0.204 42.269 42.059 0.010 0.000 1.155 217 L HN 0.130 nan 8.230 nan 0.000 0.473 218 D N -0.641 119.788 120.400 0.047 0.000 2.192 218 D HA 0.092 4.744 4.640 0.019 0.000 0.200 218 D C -0.632 175.820 176.300 0.254 0.000 1.281 218 D CA -0.239 53.786 54.000 0.043 0.000 0.895 218 D CB 0.418 41.256 40.800 0.063 0.000 1.643 218 D HN 0.299 nan 8.370 nan 0.000 0.510 219 Y N 1.206 121.507 120.300 0.002 0.000 2.458 219 Y HA 0.418 5.011 4.550 0.070 0.000 0.256 219 Y C 2.037 177.928 175.900 -0.015 0.000 1.159 219 Y CA 0.401 58.494 58.100 -0.012 0.000 1.261 219 Y CB 0.845 39.291 38.460 -0.024 0.000 1.119 219 Y HN 0.632 nan 8.280 nan 0.000 0.524 220 G N -0.500 108.367 108.800 0.111 0.000 2.545 220 G HA2 -0.196 3.775 3.960 0.019 0.000 0.195 220 G HA3 -0.196 3.775 3.960 0.019 0.000 0.195 220 G C 0.041 174.943 174.900 0.002 0.000 1.009 220 G CA -0.380 44.747 45.100 0.046 0.000 0.703 220 G HN 0.004 nan 8.290 nan 0.000 0.479 221 I N 1.684 122.248 120.570 -0.010 0.000 2.906 221 I HA 0.081 4.263 4.170 0.019 0.000 0.302 221 I C 1.460 177.537 176.117 -0.066 0.000 1.220 221 I CA 0.901 62.171 61.300 -0.051 0.000 1.441 221 I CB 0.480 38.430 38.000 -0.083 0.000 1.336 221 I HN 0.224 nan 8.210 nan 0.000 0.565 222 R N 5.309 125.769 120.500 -0.067 0.000 2.383 222 R HA 0.239 4.591 4.340 0.019 0.000 0.205 222 R C 0.366 176.624 176.300 -0.070 0.000 0.875 222 R CA 0.277 56.341 56.100 -0.060 0.000 1.039 222 R CB 0.610 30.889 30.300 -0.035 0.000 1.267 222 R HN 0.785 nan 8.270 nan 0.000 0.635 223 R N -0.860 119.596 120.500 -0.073 0.000 2.741 223 R HA 0.358 4.709 4.340 0.019 0.000 0.274 223 R C -1.192 175.057 176.300 -0.086 0.000 1.029 223 R CA -0.906 55.154 56.100 -0.066 0.000 0.880 223 R CB 0.458 30.755 30.300 -0.006 0.000 1.264 223 R HN -0.159 nan 8.270 nan 0.000 0.465 224 L N 2.256 123.428 121.223 -0.085 0.000 2.281 224 L HA 0.172 4.524 4.340 0.019 0.000 0.285 224 L C -0.078 176.756 176.870 -0.060 0.000 1.074 224 L CA 0.672 55.407 54.840 -0.174 0.000 0.817 224 L CB 1.059 42.906 42.059 -0.354 0.000 1.168 224 L HN 0.966 nan 8.230 nan 0.000 0.434 225 D N 3.191 123.535 120.400 -0.094 0.000 2.202 225 D HA 0.016 4.668 4.640 0.019 0.000 0.214 225 D C 0.031 176.465 176.300 0.223 0.000 0.967 225 D CA 0.985 55.024 54.000 0.064 0.000 0.871 225 D CB 0.354 41.164 40.800 0.017 0.000 1.020 225 D HN 0.731 nan 8.370 nan 0.000 0.474 226 H N -2.176 116.907 119.070 0.022 0.000 3.064 226 H HA 0.660 5.228 4.556 0.021 0.000 0.352 226 H C -1.718 173.486 175.328 -0.207 0.000 1.260 226 H CA -1.222 54.840 56.048 0.023 0.000 1.160 226 H CB 0.867 30.677 29.762 0.081 0.000 1.879 226 H HN 0.036 nan 8.280 nan 0.000 0.544 227 A N 1.934 124.705 122.820 -0.081 0.000 2.337 227 A HA 0.659 4.991 4.320 0.019 0.000 0.329 227 A C -0.754 176.749 177.584 -0.135 0.000 1.146 227 A CA -0.659 51.260 52.037 -0.196 0.000 0.800 227 A CB 1.650 20.540 19.000 -0.184 0.000 1.220 227 A HN 0.403 nan 8.150 nan 0.000 0.472 228 V N 0.625 120.372 119.914 -0.278 0.000 2.735 228 V HA 0.818 4.949 4.120 0.019 0.000 0.310 228 V C 0.435 176.396 176.094 -0.222 0.000 1.061 228 V CA -0.089 62.051 62.300 -0.267 0.000 0.913 228 V CB 2.226 33.787 31.823 -0.437 0.000 1.005 228 V HN 1.315 nan 8.190 nan 0.000 0.428 229 G N 2.101 110.736 108.800 -0.276 0.000 2.707 229 G HA2 0.518 4.490 3.960 0.019 0.000 0.299 229 G HA3 0.518 4.490 3.960 0.019 0.000 0.299 229 G C -1.134 173.365 174.900 -0.668 0.000 1.442 229 G CA -0.636 44.116 45.100 -0.580 0.000 1.009 229 G HN 0.520 nan 8.290 nan 0.000 0.515 230 N N 0.539 118.877 118.700 -0.604 0.000 2.479 230 N HA 0.559 5.311 4.740 0.019 0.000 0.285 230 N C 0.172 175.481 175.510 -0.335 0.000 1.075 230 N CA -0.291 52.498 53.050 -0.435 0.000 0.967 230 N CB 2.378 40.598 38.487 -0.446 0.000 1.137 230 N HN 0.595 nan 8.380 nan 0.000 0.472 231 V N -0.388 119.388 119.914 -0.229 0.000 3.102 231 V HA 0.582 4.714 4.120 0.019 0.000 0.312 231 V C -1.904 174.157 176.094 -0.055 0.000 1.135 231 V CA -1.745 60.479 62.300 -0.127 0.000 1.022 231 V CB 2.458 34.209 31.823 -0.120 0.000 1.056 231 V HN 0.356 nan 8.190 nan 0.000 0.436 232 P HA -0.023 nan 4.420 nan 0.000 0.216 232 P C 0.105 177.403 177.300 -0.003 0.000 1.153 232 P CA 1.236 64.341 63.100 0.008 0.000 0.848 232 P CB 0.330 32.051 31.700 0.035 0.000 0.787 233 E N -0.616 119.585 120.200 0.001 0.000 2.255 233 E HA 0.177 4.538 4.350 0.019 0.000 0.256 233 E C 0.273 176.874 176.600 0.002 0.000 0.887 233 E CA -0.677 55.725 56.400 0.004 0.000 0.782 233 E CB 1.848 31.560 29.700 0.021 0.000 1.214 233 E HN -0.179 nan 8.360 nan 0.000 0.417 234 L N 3.608 124.824 121.223 -0.013 0.000 2.013 234 L HA -0.163 4.189 4.340 0.019 0.000 0.212 234 L C 1.917 178.796 176.870 0.015 0.000 1.073 234 L CA 2.731 57.564 54.840 -0.012 0.000 0.753 234 L CB -0.824 41.221 42.059 -0.023 0.000 0.890 234 L HN 0.804 nan 8.230 nan 0.000 0.432 235 G N -0.532 108.279 108.800 0.018 0.000 2.777 235 G HA2 -0.309 3.663 3.960 0.019 0.000 0.217 235 G HA3 -0.309 3.663 3.960 0.019 0.000 0.217 235 G C -0.500 174.430 174.900 0.049 0.000 1.295 235 G CA 1.205 46.322 45.100 0.029 0.000 0.800 235 G HN 0.359 nan 8.290 nan 0.000 0.637 236 P HA -0.138 nan 4.420 nan 0.000 0.214 236 P C 2.351 179.733 177.300 0.138 0.000 1.169 236 P CA 2.455 65.604 63.100 0.082 0.000 0.908 236 P CB -0.374 31.359 31.700 0.056 0.000 0.791 237 A N -0.827 122.074 122.820 0.134 0.000 1.896 237 A HA -0.269 4.063 4.320 0.019 0.000 0.220 237 A C 2.196 179.888 177.584 0.181 0.000 1.206 237 A CA 2.154 54.314 52.037 0.206 0.000 0.647 237 A CB -1.792 17.294 19.000 0.143 0.000 0.828 237 A HN 0.161 nan 8.150 nan 0.000 0.455 238 L N 0.095 121.376 121.223 0.096 0.000 1.970 238 L HA -0.155 4.196 4.340 0.019 0.000 0.212 238 L C 2.967 179.850 176.870 0.022 0.000 1.071 238 L CA 3.190 58.058 54.840 0.047 0.000 0.751 238 L CB -1.237 40.838 42.059 0.028 0.000 0.889 238 L HN 0.647 nan 8.230 nan 0.000 0.432 239 T N -2.996 111.587 114.554 0.048 0.000 2.788 239 T HA -0.296 4.065 4.350 0.019 0.000 0.268 239 T C 1.974 176.696 174.700 0.037 0.000 1.044 239 T CA 1.590 63.710 62.100 0.033 0.000 1.139 239 T CB -0.930 67.972 68.868 0.056 0.000 0.867 239 T HN 0.441 nan 8.240 nan 0.000 0.454 240 Y N 1.767 122.069 120.300 0.003 0.000 2.200 240 Y HA 0.052 4.613 4.550 0.019 0.000 0.290 240 Y C 2.284 178.136 175.900 -0.081 0.000 1.137 240 Y CA 0.882 59.007 58.100 0.041 0.000 1.163 240 Y CB -0.594 37.931 38.460 0.109 0.000 0.988 240 Y HN 0.121 nan 8.280 nan 0.000 0.518 241 V N 0.386 120.059 119.914 -0.403 0.000 2.283 241 V HA -0.208 3.923 4.120 0.019 0.000 0.243 241 V C 2.700 178.248 176.094 -0.911 0.000 1.039 241 V CA 1.756 63.587 62.300 -0.781 0.000 1.016 241 V CB -1.516 30.139 31.823 -0.280 0.000 0.650 241 V HN 0.504 nan 8.190 nan 0.000 0.449 242 A N 0.476 123.030 122.820 -0.444 0.000 2.019 242 A HA -0.072 4.260 4.320 0.019 0.000 0.219 242 A C 2.337 179.689 177.584 -0.386 0.000 1.164 242 A CA 1.811 53.642 52.037 -0.344 0.000 0.644 242 A CB -1.108 17.817 19.000 -0.125 0.000 0.805 242 A HN 0.536 nan 8.150 nan 0.000 0.449 243 G N 0.264 108.849 108.800 -0.358 0.000 2.480 243 G HA2 -0.207 3.764 3.960 0.019 0.000 0.216 243 G HA3 -0.207 3.764 3.960 0.019 0.000 0.216 243 G C 1.330 176.104 174.900 -0.210 0.000 1.200 243 G CA 1.365 46.338 45.100 -0.211 0.000 0.782 243 G HN 0.845 nan 8.290 nan 0.000 0.554 244 F N 1.456 121.280 119.950 -0.209 0.000 2.512 244 F HA 0.168 4.706 4.527 0.019 0.000 0.296 244 F C 2.502 178.206 175.800 -0.159 0.000 1.110 244 F CA 1.415 59.325 58.000 -0.151 0.000 1.446 244 F CB -0.939 37.974 39.000 -0.145 0.000 1.092 244 F HN 0.163 nan 8.300 nan 0.000 0.554 245 T N -2.964 111.177 114.554 -0.688 0.000 2.901 245 T HA 0.385 4.746 4.350 0.019 0.000 0.252 245 T C 1.795 175.985 174.700 -0.850 0.000 1.035 245 T CA 0.726 62.319 62.100 -0.846 0.000 1.142 245 T CB -0.779 67.124 68.868 -1.608 0.000 0.869 245 T HN 0.935 nan 8.240 nan 0.000 0.442 246 G N 1.153 109.588 108.800 -0.608 0.000 2.164 246 G HA2 -0.124 3.848 3.960 0.019 0.000 0.212 246 G HA3 -0.124 3.848 3.960 0.019 0.000 0.212 246 G C -0.094 174.744 174.900 -0.102 0.000 1.031 246 G CA -0.450 44.462 45.100 -0.314 0.000 0.730 246 G HN 0.586 nan 8.290 nan 0.000 0.501 247 F N 1.364 121.224 119.950 -0.150 0.000 2.370 247 F HA 0.568 5.106 4.527 0.020 0.000 0.324 247 F C 1.498 177.320 175.800 0.037 0.000 1.116 247 F CA -0.903 57.073 58.000 -0.040 0.000 1.123 247 F CB 0.914 39.850 39.000 -0.106 0.000 1.238 247 F HN 0.373 nan 8.300 nan 0.000 0.536 248 H N 0.442 119.599 119.070 0.145 0.000 2.615 248 H HA 0.240 4.808 4.556 0.019 0.000 0.346 248 H C -1.130 174.242 175.328 0.075 0.000 1.200 248 H CA -1.306 54.781 56.048 0.065 0.000 1.264 248 H CB 1.031 30.808 29.762 0.025 0.000 1.699 248 H HN 0.589 nan 8.280 nan 0.000 0.567 249 Q N 0.997 120.817 119.800 0.035 0.000 2.307 249 Q HA 0.101 4.452 4.340 0.019 0.000 0.259 249 Q C -0.212 175.776 176.000 -0.019 0.000 0.998 249 Q CA -0.470 55.329 55.803 -0.006 0.000 0.923 249 Q CB 0.287 29.046 28.738 0.035 0.000 1.196 249 Q HN 0.610 nan 8.270 nan 0.000 0.416 250 F N 4.257 124.093 119.950 -0.191 0.000 2.128 250 F HA 0.213 4.752 4.527 0.020 0.000 0.295 250 F C 0.323 176.125 175.800 0.004 0.000 1.100 250 F CA 1.255 59.193 58.000 -0.104 0.000 1.260 250 F CB 0.341 39.303 39.000 -0.062 0.000 1.009 250 F HN 0.707 nan 8.300 nan 0.000 0.476 264 G N 2.595 111.414 108.800 0.032 0.000 4.084 264 G HA2 0.551 4.523 3.960 0.019 0.000 0.293 264 G HA3 0.551 4.523 3.960 0.019 0.000 0.293 264 G C -0.224 174.668 174.900 -0.013 0.000 1.303 264 G CA -0.107 44.993 45.100 0.001 0.000 1.289 264 G HN 0.700 nan 8.290 nan 0.000 0.609 265 L N -3.600 117.621 121.223 -0.003 0.000 2.568 265 L HA 0.699 5.051 4.340 0.019 0.000 0.257 265 L C -1.423 175.436 176.870 -0.020 0.000 1.024 265 L CA -1.381 53.446 54.840 -0.022 0.000 0.854 265 L CB 1.940 43.989 42.059 -0.016 0.000 1.460 265 L HN -0.085 nan 8.230 nan 0.000 0.409 266 N N -0.017 118.661 118.700 -0.036 0.000 2.235 266 N HA 0.785 5.536 4.740 0.019 0.000 0.293 266 N C -1.476 174.007 175.510 -0.046 0.000 1.083 266 N CA -0.488 52.544 53.050 -0.030 0.000 0.801 266 N CB 2.405 40.876 38.487 -0.027 0.000 1.559 266 N HN 0.960 nan 8.380 nan 0.000 0.472 267 S N 0.611 116.286 115.700 -0.043 0.000 2.672 267 S HA 0.919 5.401 4.470 0.019 0.000 0.271 267 S C -1.619 172.951 174.600 -0.050 0.000 1.171 267 S CA -0.769 57.393 58.200 -0.064 0.000 0.817 267 S CB 1.960 65.103 63.200 -0.096 0.000 1.150 267 S HN 0.702 nan 8.310 nan 0.000 0.478 268 A N -0.116 122.664 122.820 -0.068 0.000 2.610 268 A HA 0.776 5.107 4.320 0.019 0.000 0.291 268 A C -1.750 175.779 177.584 -0.092 0.000 1.086 268 A CA -0.689 51.321 52.037 -0.044 0.000 0.677 268 A CB 1.405 20.395 19.000 -0.017 0.000 1.278 268 A HN 1.436 nan 8.150 nan 0.000 0.414 269 V N 1.939 121.810 119.914 -0.071 0.000 2.409 269 V HA 0.384 4.515 4.120 0.019 0.000 0.290 269 V C -0.233 175.820 176.094 -0.068 0.000 1.017 269 V CA -0.252 61.964 62.300 -0.141 0.000 0.841 269 V CB 1.094 32.753 31.823 -0.274 0.000 1.003 269 V HN 0.751 nan 8.190 nan 0.000 0.426 270 L N 3.869 125.051 121.223 -0.069 0.000 2.439 270 L HA 0.857 5.208 4.340 0.019 0.000 0.261 270 L C 0.446 177.188 176.870 -0.213 0.000 1.153 270 L CA -0.074 54.734 54.840 -0.054 0.000 0.808 270 L CB 1.231 43.359 42.059 0.115 0.000 1.126 270 L HN 0.754 nan 8.230 nan 0.000 0.460 271 A N 0.612 123.191 122.820 -0.403 0.000 2.574 271 A HA 0.628 4.960 4.320 0.019 0.000 0.297 271 A C -0.411 176.709 177.584 -0.773 0.000 1.062 271 A CA -0.553 51.137 52.037 -0.579 0.000 0.686 271 A CB 1.564 20.397 19.000 -0.279 0.000 1.285 271 A HN 0.686 nan 8.150 nan 0.000 0.403 272 S N 1.191 116.356 115.700 -0.891 0.000 2.626 272 S HA 0.162 4.643 4.470 0.019 0.000 0.257 272 S C 0.888 175.467 174.600 -0.035 0.000 1.288 272 S CA -0.076 57.785 58.200 -0.564 0.000 0.980 272 S CB 0.197 63.154 63.200 -0.406 0.000 0.975 272 S HN 0.656 nan 8.310 nan 0.000 0.577 273 N N 2.350 121.068 118.700 0.030 0.000 2.036 273 N HA -0.143 4.608 4.740 0.019 0.000 0.195 273 N C 1.078 176.605 175.510 0.029 0.000 1.037 273 N CA 1.827 54.889 53.050 0.020 0.000 0.855 273 N CB -0.805 37.678 38.487 -0.006 0.000 1.033 273 N HN 0.889 nan 8.380 nan 0.000 0.423 274 D N 0.140 120.551 120.400 0.019 0.000 2.336 274 D HA -0.029 4.623 4.640 0.019 0.000 0.229 274 D C -0.018 176.330 176.300 0.080 0.000 1.061 274 D CA 0.066 54.091 54.000 0.041 0.000 0.875 274 D CB -0.554 40.256 40.800 0.017 0.000 0.904 274 D HN 0.247 nan 8.370 nan 0.000 0.525 275 E N -2.166 118.083 120.200 0.083 0.000 2.883 275 E HA -0.254 4.107 4.350 0.019 0.000 0.271 275 E C 0.283 176.920 176.600 0.061 0.000 1.049 275 E CA 0.532 57.005 56.400 0.122 0.000 0.817 275 E CB -0.984 28.895 29.700 0.297 0.000 1.407 275 E HN 0.189 nan 8.360 nan 0.000 0.434 276 M N 0.008 119.602 119.600 -0.011 0.000 2.493 276 M HA 0.149 4.641 4.480 0.019 0.000 0.244 276 M C -0.934 175.270 176.300 -0.160 0.000 1.182 276 M CA 0.229 55.523 55.300 -0.009 0.000 0.981 276 M CB 1.174 33.782 32.600 0.012 0.000 1.551 276 M HN -0.029 nan 8.290 nan 0.000 0.476 277 V N 1.479 121.211 119.914 -0.305 0.000 2.559 277 V HA 0.384 4.515 4.120 0.019 0.000 0.289 277 V C -0.973 174.890 176.094 -0.386 0.000 1.036 277 V CA -0.830 61.038 62.300 -0.720 0.000 0.887 277 V CB 1.877 33.188 31.823 -0.852 0.000 1.022 277 V HN 0.064 nan 8.190 nan 0.000 0.442 278 L N 5.550 126.761 121.223 -0.020 0.000 2.319 278 L HA 0.559 4.910 4.340 0.019 0.000 0.281 278 L C -0.667 176.263 176.870 0.101 0.000 1.005 278 L CA -0.547 54.303 54.840 0.018 0.000 0.828 278 L CB 1.779 43.900 42.059 0.102 0.000 1.227 278 L HN 0.353 nan 8.230 nan 0.000 0.415 279 L N 5.051 126.263 121.223 -0.019 0.000 2.494 279 L HA 0.396 4.747 4.340 0.019 0.000 0.251 279 L C -2.292 174.540 176.870 -0.064 0.000 1.119 279 L CA -1.301 53.567 54.840 0.046 0.000 1.026 279 L CB 0.543 42.682 42.059 0.134 0.000 1.370 279 L HN 0.250 nan 8.230 nan 0.000 0.426 280 P HA 0.289 nan 4.420 nan 0.000 0.276 280 P C -0.328 176.870 177.300 -0.171 0.000 1.235 280 P CA 0.143 63.077 63.100 -0.278 0.000 0.772 280 P CB 1.035 32.436 31.700 -0.499 0.000 0.871 281 I N 3.341 123.823 120.570 -0.147 0.000 2.433 281 I HA 0.358 4.540 4.170 0.019 0.000 0.292 281 I C 0.117 176.138 176.117 -0.160 0.000 1.001 281 I CA -0.738 60.464 61.300 -0.163 0.000 1.119 281 I CB 1.754 39.697 38.000 -0.095 0.000 1.289 281 I HN 0.215 nan 8.210 nan 0.000 0.438 282 N N 4.729 123.313 118.700 -0.193 0.000 2.430 282 N HA 0.424 5.176 4.740 0.019 0.000 0.298 282 N C -1.020 174.411 175.510 -0.132 0.000 1.130 282 N CA -0.582 52.381 53.050 -0.145 0.000 0.894 282 N CB 2.377 40.781 38.487 -0.140 0.000 1.209 282 N HN 0.597 nan 8.380 nan 0.000 0.503 283 E N 1.004 121.148 120.200 -0.095 0.000 2.256 283 E HA 0.434 4.796 4.350 0.019 0.000 0.268 283 E C -2.744 173.804 176.600 -0.088 0.000 0.877 283 E CA -2.029 54.321 56.400 -0.083 0.000 0.757 283 E CB 2.170 31.833 29.700 -0.061 0.000 1.183 283 E HN 0.185 nan 8.360 nan 0.000 0.418 284 P HA 0.064 nan 4.420 nan 0.000 0.273 284 P C -1.042 176.135 177.300 -0.205 0.000 1.250 284 P CA -0.357 62.649 63.100 -0.157 0.000 0.793 284 P CB 0.618 32.198 31.700 -0.199 0.000 1.011 285 V N 1.388 121.174 119.914 -0.213 0.000 2.443 285 V HA 0.149 4.280 4.120 0.019 0.000 0.272 285 V C -0.243 175.770 176.094 -0.135 0.000 1.002 285 V CA -0.683 61.522 62.300 -0.160 0.000 0.840 285 V CB 0.000 31.787 31.823 -0.061 0.000 1.042 285 V HN 0.560 nan 8.190 nan 0.000 0.446 286 H N 3.172 122.249 119.070 0.012 0.000 3.070 286 H HA 0.548 5.116 4.556 0.019 0.000 0.313 286 H C 0.727 176.061 175.328 0.009 0.000 0.997 286 H CA 1.291 57.346 56.048 0.011 0.000 1.438 286 H CB 1.286 31.054 29.762 0.011 0.000 1.455 286 H HN 0.920 nan 8.280 nan 0.000 0.575 287 G N 1.198 110.071 108.800 0.121 0.000 2.316 287 G HA2 0.085 4.057 3.960 0.019 0.000 0.296 287 G HA3 0.085 4.057 3.960 0.019 0.000 0.296 287 G C -0.598 174.328 174.900 0.045 0.000 1.399 287 G CA -0.552 44.589 45.100 0.068 0.000 0.833 287 G HN 0.544 nan 8.290 nan 0.000 0.565 288 T N -1.560 113.012 114.554 0.031 0.000 3.455 288 T HA 0.551 4.912 4.350 0.019 0.000 0.286 288 T C 0.028 174.736 174.700 0.014 0.000 1.157 288 T CA -0.241 61.871 62.100 0.020 0.000 1.090 288 T CB 0.418 69.296 68.868 0.016 0.000 1.112 288 T HN 0.895 nan 8.240 nan 0.000 0.779 289 K N 3.044 123.450 120.400 0.010 0.000 2.675 289 K HA 0.212 4.543 4.320 0.019 0.000 0.274 289 K C -0.179 176.416 176.600 -0.007 0.000 1.444 289 K CA -0.310 55.977 56.287 0.000 0.000 0.925 289 K CB -0.034 32.468 32.500 0.003 0.000 1.401 289 K HN 0.705 nan 8.250 nan 0.000 0.504 290 R N 0.113 120.607 120.500 -0.010 0.000 3.824 290 R HA -0.151 4.201 4.340 0.019 0.000 0.502 290 R C -0.796 175.502 176.300 -0.002 0.000 0.241 290 R CA 0.557 56.647 56.100 -0.016 0.000 1.568 290 R CB -0.492 29.785 30.300 -0.038 0.000 1.045 290 R HN 0.348 nan 8.270 nan 0.000 0.545 291 K N 1.621 122.020 120.400 -0.003 0.000 2.240 291 K HA 0.172 4.504 4.320 0.019 0.000 0.271 291 K C -0.591 176.012 176.600 0.005 0.000 1.018 291 K CA -0.039 56.258 56.287 0.016 0.000 0.874 291 K CB 1.767 34.280 32.500 0.023 0.000 1.098 291 K HN 0.490 nan 8.250 nan 0.000 0.458 292 S N 3.389 119.093 115.700 0.007 0.000 2.737 292 S HA -0.070 4.412 4.470 0.019 0.000 0.315 292 S C 1.267 175.867 174.600 -0.001 0.000 1.236 292 S CA 0.485 58.678 58.200 -0.012 0.000 1.093 292 S CB 0.286 63.459 63.200 -0.044 0.000 0.832 292 S HN 0.610 nan 8.310 nan 0.000 0.507 293 Q N 3.663 123.458 119.800 -0.009 0.000 2.135 293 Q HA -0.143 4.209 4.340 0.019 0.000 0.204 293 Q C 1.804 177.828 176.000 0.039 0.000 0.981 293 Q CA 1.957 57.760 55.803 -0.001 0.000 0.856 293 Q CB -0.142 28.583 28.738 -0.022 0.000 0.902 293 Q HN 0.872 nan 8.270 nan 0.000 0.425 294 I N 0.219 120.804 120.570 0.024 0.000 2.493 294 I HA -0.246 3.936 4.170 0.019 0.000 0.254 294 I C 2.323 178.479 176.117 0.065 0.000 1.160 294 I CA 0.754 62.074 61.300 0.034 0.000 1.445 294 I CB -0.008 37.973 38.000 -0.030 0.000 1.086 294 I HN 0.197 nan 8.210 nan 0.000 0.433 295 Q N 0.420 120.241 119.800 0.035 0.000 2.369 295 Q HA -0.114 4.237 4.340 0.019 0.000 0.206 295 Q C 1.833 177.895 176.000 0.104 0.000 0.963 295 Q CA 1.584 57.420 55.803 0.055 0.000 0.894 295 Q CB -0.251 28.511 28.738 0.040 0.000 0.965 295 Q HN 0.321 nan 8.270 nan 0.000 0.475 296 T N -0.557 114.058 114.554 0.102 0.000 2.978 296 T HA -0.058 4.304 4.350 0.019 0.000 0.262 296 T C 1.040 175.825 174.700 0.142 0.000 1.063 296 T CA 0.921 63.087 62.100 0.109 0.000 1.140 296 T CB -0.366 68.518 68.868 0.026 0.000 0.886 296 T HN 0.446 nan 8.240 nan 0.000 0.470 297 Y N 1.891 122.207 120.300 0.027 0.000 2.200 297 Y HA 0.042 4.603 4.550 0.018 0.000 0.290 297 Y C 1.892 177.826 175.900 0.057 0.000 1.137 297 Y CA 1.023 59.145 58.100 0.037 0.000 1.163 297 Y CB -0.456 38.018 38.460 0.024 0.000 0.988 297 Y HN 0.083 nan 8.280 nan 0.000 0.518 298 L N 0.014 121.388 121.223 0.251 0.000 2.131 298 L HA -0.213 4.138 4.340 0.019 0.000 0.210 298 L C 2.239 179.149 176.870 0.067 0.000 1.092 298 L CA 1.734 56.664 54.840 0.151 0.000 0.759 298 L CB -0.464 41.678 42.059 0.138 0.000 0.903 298 L HN 0.327 nan 8.230 nan 0.000 0.435 299 E N -1.040 119.217 120.200 0.096 0.000 2.051 299 E HA -0.169 4.193 4.350 0.019 0.000 0.189 299 E C 2.090 178.703 176.600 0.021 0.000 0.979 299 E CA 0.932 57.375 56.400 0.071 0.000 0.803 299 E CB 0.012 29.778 29.700 0.109 0.000 0.761 299 E HN 0.526 nan 8.360 nan 0.000 0.451 300 H N -0.154 118.867 119.070 -0.082 0.000 2.403 300 H HA 0.003 4.570 4.556 0.020 0.000 0.298 300 H C 1.725 176.951 175.328 -0.170 0.000 1.059 300 H CA 1.237 57.220 56.048 -0.108 0.000 1.363 300 H CB -0.048 29.654 29.762 -0.099 0.000 1.410 300 H HN 0.023 nan 8.280 nan 0.000 0.528 301 N N 0.803 119.394 118.700 -0.180 0.000 2.515 301 N HA -0.098 4.654 4.740 0.019 0.000 0.185 301 N C -0.417 175.074 175.510 -0.032 0.000 1.109 301 N CA 0.436 53.315 53.050 -0.284 0.000 0.903 301 N CB 0.180 38.197 38.487 -0.783 0.000 0.969 301 N HN 0.247 nan 8.380 nan 0.000 0.450 302 E N -1.579 118.612 120.200 -0.015 0.000 2.553 302 E HA -0.166 4.196 4.350 0.019 0.000 0.264 302 E C -0.051 176.610 176.600 0.102 0.000 1.068 302 E CA 0.268 56.695 56.400 0.044 0.000 0.774 302 E CB -1.573 28.145 29.700 0.031 0.000 1.349 302 E HN 0.618 nan 8.360 nan 0.000 0.404 303 G N -1.203 107.628 108.800 0.053 0.000 2.347 303 G HA2 0.305 4.276 3.960 0.019 0.000 0.341 303 G HA3 0.305 4.276 3.960 0.019 0.000 0.341 303 G C -0.567 174.371 174.900 0.063 0.000 1.287 303 G CA -0.276 44.866 45.100 0.069 0.000 0.984 303 G HN 0.758 nan 8.290 nan 0.000 0.526 304 A N -0.516 122.344 122.820 0.068 0.000 2.546 304 A HA 0.712 5.044 4.320 0.019 0.000 0.243 304 A C 1.035 178.662 177.584 0.073 0.000 1.063 304 A CA 1.708 53.782 52.037 0.062 0.000 0.757 304 A CB 0.054 19.079 19.000 0.042 0.000 0.991 304 A HN 2.521 nan 8.150 nan 0.000 0.503 305 G N 0.555 109.445 108.800 0.149 0.000 2.646 305 G HA2 0.486 4.457 3.960 0.019 0.000 0.291 305 G HA3 0.486 4.457 3.960 0.019 0.000 0.291 305 G C -0.977 174.001 174.900 0.129 0.000 1.445 305 G CA -0.932 44.278 45.100 0.183 0.000 0.814 305 G HN 1.016 nan 8.290 nan 0.000 0.495 306 L N 1.276 122.613 121.223 0.189 0.000 2.534 306 L HA 0.149 4.500 4.340 0.019 0.000 0.271 306 L C 1.799 178.627 176.870 -0.070 0.000 1.178 306 L CA -0.144 54.729 54.840 0.055 0.000 0.907 306 L CB 1.036 43.120 42.059 0.042 0.000 1.164 306 L HN 0.869 nan 8.230 nan 0.000 0.482 307 Q N 4.691 124.287 119.800 -0.339 0.000 1.961 307 Q HA -0.042 4.310 4.340 0.019 0.000 0.197 307 Q C -0.222 175.547 176.000 -0.385 0.000 0.977 307 Q CA 1.015 56.534 55.803 -0.472 0.000 0.830 307 Q CB 0.194 28.631 28.738 -0.502 0.000 0.896 307 Q HN 0.822 nan 8.270 nan 0.000 0.437 308 H N -2.048 116.716 119.070 -0.510 0.000 3.016 308 H HA 0.468 5.035 4.556 0.018 0.000 0.362 308 H C -1.546 173.642 175.328 -0.234 0.000 1.233 308 H CA -0.984 54.740 56.048 -0.540 0.000 1.124 308 H CB 0.552 29.722 29.762 -0.986 0.000 1.850 308 H HN 0.177 nan 8.280 nan 0.000 0.549 309 L N 1.717 122.843 121.223 -0.160 0.000 2.322 309 L HA 0.633 4.985 4.340 0.019 0.000 0.281 309 L C 0.191 176.986 176.870 -0.125 0.000 1.014 309 L CA -1.106 53.629 54.840 -0.174 0.000 0.815 309 L CB 1.810 43.868 42.059 -0.001 0.000 1.247 309 L HN 0.794 nan 8.230 nan 0.000 0.421 310 A N 4.343 126.951 122.820 -0.355 0.000 2.269 310 A HA 0.670 5.002 4.320 0.019 0.000 0.302 310 A C -0.735 176.696 177.584 -0.254 0.000 1.266 310 A CA -0.402 51.402 52.037 -0.389 0.000 0.894 310 A CB 0.269 18.584 19.000 -1.142 0.000 1.147 310 A HN 0.490 nan 8.150 nan 0.000 0.537 311 L N 2.967 124.116 121.223 -0.124 0.000 2.272 311 L HA 0.460 4.812 4.340 0.019 0.000 0.289 311 L C 0.194 177.013 176.870 -0.084 0.000 1.032 311 L CA -0.182 54.602 54.840 -0.094 0.000 0.810 311 L CB 1.315 43.347 42.059 -0.045 0.000 1.205 311 L HN 0.826 nan 8.230 nan 0.000 0.422 312 M N 3.448 123.001 119.600 -0.079 0.000 2.143 312 M HA 0.392 4.884 4.480 0.019 0.000 0.348 312 M C -0.077 176.191 176.300 -0.053 0.000 1.375 312 M CA 0.713 55.980 55.300 -0.055 0.000 1.124 312 M CB 0.678 33.260 32.600 -0.031 0.000 1.669 312 M HN 0.531 nan 8.290 nan 0.000 0.469 313 S N 2.981 118.648 115.700 -0.055 0.000 2.532 313 S HA 0.405 4.886 4.470 0.019 0.000 0.301 313 S C 0.511 175.075 174.600 -0.060 0.000 1.083 313 S CA -0.620 57.550 58.200 -0.051 0.000 1.025 313 S CB 0.941 64.112 63.200 -0.048 0.000 1.056 313 S HN 0.850 nan 8.310 nan 0.000 0.494 314 E N 1.623 121.795 120.200 -0.047 0.000 2.489 314 E HA 0.148 4.510 4.350 0.019 0.000 0.193 314 E C -0.619 175.939 176.600 -0.070 0.000 1.057 314 E CA 0.023 56.393 56.400 -0.049 0.000 0.866 314 E CB 0.157 29.841 29.700 -0.027 0.000 0.916 314 E HN 0.378 nan 8.360 nan 0.000 0.500 315 D N 0.526 120.874 120.400 -0.086 0.000 2.312 315 D HA 0.092 4.744 4.640 0.019 0.000 0.229 315 D C -0.297 175.915 176.300 -0.146 0.000 1.337 315 D CA -0.440 53.488 54.000 -0.120 0.000 0.964 315 D CB 0.826 41.603 40.800 -0.037 0.000 1.456 315 D HN 0.157 nan 8.370 nan 0.000 0.547 316 I N 2.744 123.137 120.570 -0.295 0.000 2.830 316 I HA -0.006 4.175 4.170 0.019 0.000 0.263 316 I C 0.943 176.984 176.117 -0.127 0.000 1.230 316 I CA 0.723 61.878 61.300 -0.241 0.000 1.480 316 I CB 0.084 37.900 38.000 -0.307 0.000 1.095 316 I HN 0.302 nan 8.210 nan 0.000 0.455 317 F N 0.361 120.284 119.950 -0.046 0.000 2.219 317 F HA -0.062 4.472 4.527 0.013 0.000 0.294 317 F C 2.681 178.441 175.800 -0.066 0.000 1.086 317 F CA 0.404 58.367 58.000 -0.062 0.000 1.330 317 F CB -0.385 38.584 39.000 -0.051 0.000 1.047 317 F HN -0.065 nan 8.300 nan 0.000 0.495 318 R N 0.671 121.243 120.500 0.120 0.000 2.080 318 R HA -0.165 4.186 4.340 0.019 0.000 0.236 318 R C 2.000 178.310 176.300 0.016 0.000 1.137 318 R CA 2.299 58.430 56.100 0.052 0.000 0.943 318 R CB -0.748 29.577 30.300 0.042 0.000 0.846 318 R HN 0.114 nan 8.270 nan 0.000 0.431 319 T N 1.942 116.511 114.554 0.026 0.000 2.652 319 T HA -0.104 4.258 4.350 0.019 0.000 0.267 319 T C 1.727 176.415 174.700 -0.019 0.000 1.039 319 T CA 1.206 63.330 62.100 0.039 0.000 1.153 319 T CB -0.147 68.749 68.868 0.047 0.000 0.863 319 T HN 0.111 nan 8.240 nan 0.000 0.428 320 L N 0.945 122.135 121.223 -0.055 0.000 2.191 320 L HA -0.023 4.329 4.340 0.019 0.000 0.212 320 L C 2.651 179.418 176.870 -0.173 0.000 1.103 320 L CA 1.469 56.207 54.840 -0.170 0.000 0.769 320 L CB -1.000 40.944 42.059 -0.192 0.000 0.908 320 L HN 0.225 nan 8.230 nan 0.000 0.438 321 R N 0.084 120.517 120.500 -0.113 0.000 2.075 321 R HA -0.137 4.214 4.340 0.019 0.000 0.230 321 R C 2.032 178.217 176.300 -0.192 0.000 1.140 321 R CA 0.931 56.953 56.100 -0.130 0.000 0.928 321 R CB -0.507 29.736 30.300 -0.095 0.000 0.834 321 R HN 0.326 nan 8.270 nan 0.000 0.429 322 E N 0.674 120.717 120.200 -0.261 0.000 2.049 322 E HA -0.187 4.174 4.350 0.019 0.000 0.198 322 E C 2.099 178.411 176.600 -0.480 0.000 1.007 322 E CA 1.408 57.497 56.400 -0.518 0.000 0.809 322 E CB -0.274 28.898 29.700 -0.880 0.000 0.749 322 E HN 0.341 nan 8.360 nan 0.000 0.450 323 M N -0.072 119.395 119.600 -0.222 0.000 2.099 323 M HA -0.117 4.375 4.480 0.019 0.000 0.262 323 M C 2.341 178.674 176.300 0.054 0.000 1.067 323 M CA 1.316 56.628 55.300 0.020 0.000 1.124 323 M CB -0.357 32.419 32.600 0.294 0.000 1.353 323 M HN -0.002 nan 8.290 nan 0.000 0.410 324 R N 0.522 120.992 120.500 -0.050 0.000 2.152 324 R HA -0.122 4.230 4.340 0.019 0.000 0.232 324 R C 1.829 178.109 176.300 -0.032 0.000 1.117 324 R CA 1.070 57.150 56.100 -0.032 0.000 0.981 324 R CB -0.279 29.919 30.300 -0.170 0.000 0.870 324 R HN 0.425 nan 8.270 nan 0.000 0.451 325 K N 0.129 120.469 120.400 -0.101 0.000 2.504 325 K HA -0.040 4.292 4.320 0.019 0.000 0.195 325 K C 1.479 178.030 176.600 -0.080 0.000 1.036 325 K CA 0.715 56.947 56.287 -0.092 0.000 0.984 325 K CB 0.198 32.617 32.500 -0.134 0.000 0.788 325 K HN 0.132 nan 8.250 nan 0.000 0.488 326 R N -0.656 119.779 120.500 -0.108 0.000 2.437 326 R HA 0.186 4.538 4.340 0.019 0.000 0.257 326 R C 1.581 177.878 176.300 -0.005 0.000 0.927 326 R CA -0.051 55.975 56.100 -0.122 0.000 1.078 326 R CB 0.541 30.574 30.300 -0.445 0.000 1.161 326 R HN -0.013 nan 8.270 nan 0.000 0.529 327 S N 1.404 117.137 115.700 0.054 0.000 2.359 327 S HA -0.186 4.295 4.470 0.019 0.000 0.222 327 S C 1.855 176.483 174.600 0.047 0.000 1.038 327 S CA 2.199 60.446 58.200 0.078 0.000 1.051 327 S CB -0.227 63.057 63.200 0.139 0.000 0.944 327 S HN 0.471 nan 8.310 nan 0.000 0.433 328 S N 1.537 117.270 115.700 0.055 0.000 2.603 328 S HA 0.074 4.556 4.470 0.019 0.000 0.229 328 S C 0.821 175.463 174.600 0.070 0.000 0.972 328 S CA 0.282 58.513 58.200 0.051 0.000 0.935 328 S CB -0.905 62.322 63.200 0.045 0.000 0.769 328 S HN 0.700 nan 8.310 nan 0.000 0.536 329 I N -4.162 116.475 120.570 0.112 0.000 2.979 329 I HA 0.748 4.930 4.170 0.019 0.000 0.337 329 I C 0.832 177.127 176.117 0.296 0.000 1.453 329 I CA -0.414 60.998 61.300 0.187 0.000 0.891 329 I CB 0.337 38.489 38.000 0.255 0.000 1.887 329 I HN 0.180 nan 8.210 nan 0.000 0.546 330 G N 1.015 109.913 108.800 0.163 0.000 2.279 330 G HA2 -0.228 3.744 3.960 0.019 0.000 0.223 330 G HA3 -0.228 3.744 3.960 0.019 0.000 0.223 330 G C 0.699 175.625 174.900 0.042 0.000 1.015 330 G CA -0.197 45.003 45.100 0.166 0.000 0.621 330 G HN 0.857 nan 8.290 nan 0.000 0.506 331 G N -0.143 108.662 108.800 0.009 0.000 2.481 331 G HA2 0.495 4.467 3.960 0.019 0.000 0.251 331 G HA3 0.495 4.467 3.960 0.019 0.000 0.251 331 G C -0.135 174.561 174.900 -0.341 0.000 1.492 331 G CA -0.177 44.852 45.100 -0.118 0.000 1.060 331 G HN 0.395 nan 8.290 nan 0.000 0.553 332 F N -0.237 119.655 119.950 -0.097 0.000 2.458 332 F HA 0.364 4.897 4.527 0.012 0.000 0.330 332 F C 0.290 175.927 175.800 -0.271 0.000 1.082 332 F CA -0.751 57.115 58.000 -0.224 0.000 0.995 332 F CB 1.742 40.515 39.000 -0.377 0.000 1.170 332 F HN 0.162 nan 8.300 nan 0.000 0.478 333 D N 1.220 121.555 120.400 -0.108 0.000 2.312 333 D HA 0.347 4.998 4.640 0.019 0.000 0.248 333 D C -0.881 175.245 176.300 -0.289 0.000 1.086 333 D CA 0.195 54.160 54.000 -0.059 0.000 0.948 333 D CB 1.124 41.921 40.800 -0.005 0.000 1.162 333 D HN 0.159 nan 8.370 nan 0.000 0.446 334 F N 0.235 120.233 119.950 0.080 0.000 2.546 334 F HA 0.273 4.808 4.527 0.013 0.000 0.320 334 F C 0.830 176.660 175.800 0.050 0.000 1.076 334 F CA -1.306 56.741 58.000 0.078 0.000 0.928 334 F CB 1.312 40.354 39.000 0.070 0.000 1.189 334 F HN 0.137 nan 8.300 nan 0.000 0.465 335 M N 3.480 123.213 119.600 0.221 0.000 2.235 335 M HA 0.194 4.686 4.480 0.019 0.000 0.316 335 M C -2.410 173.955 176.300 0.108 0.000 1.035 335 M CA -0.969 54.396 55.300 0.108 0.000 1.084 335 M CB -0.206 32.457 32.600 0.106 0.000 1.529 335 M HN 0.232 nan 8.290 nan 0.000 0.440 336 P HA 0.071 nan 4.420 nan 0.000 0.267 336 P C -0.679 176.643 177.300 0.036 0.000 1.205 336 P CA -0.107 63.014 63.100 0.035 0.000 0.765 336 P CB 0.495 32.194 31.700 -0.002 0.000 0.828 337 S N 3.565 119.297 115.700 0.054 0.000 2.601 337 S HA 0.475 4.957 4.470 0.019 0.000 0.271 337 S C -2.252 172.366 174.600 0.029 0.000 1.305 337 S CA -1.193 57.046 58.200 0.065 0.000 1.022 337 S CB -0.565 62.702 63.200 0.112 0.000 0.940 337 S HN 0.276 nan 8.310 nan 0.000 0.525 338 P HA 0.256 nan 4.420 nan 0.000 0.267 338 P C -2.219 175.109 177.300 0.047 0.000 1.200 338 P CA -0.992 61.998 63.100 -0.183 0.000 0.772 338 P CB -0.303 30.932 31.700 -0.773 0.000 0.855 339 P HA 0.066 nan 4.420 nan 0.000 0.272 339 P C -1.887 175.531 177.300 0.196 0.000 1.240 339 P CA -1.305 61.857 63.100 0.103 0.000 0.791 339 P CB -0.127 31.604 31.700 0.051 0.000 0.978 340 P HA -0.168 nan 4.420 nan 0.000 0.221 340 P C 1.452 178.857 177.300 0.175 0.000 1.145 340 P CA 1.803 65.044 63.100 0.234 0.000 0.795 340 P CB -0.609 31.174 31.700 0.138 0.000 0.775 341 T N -4.102 110.520 114.554 0.112 0.000 2.951 341 T HA -0.203 4.158 4.350 0.019 0.000 0.268 341 T C 1.915 176.639 174.700 0.040 0.000 1.073 341 T CA 0.531 62.674 62.100 0.071 0.000 1.134 341 T CB -1.333 67.569 68.868 0.057 0.000 0.884 341 T HN -0.009 nan 8.240 nan 0.000 0.479 342 Y N 1.218 121.445 120.300 -0.121 0.000 2.145 342 Y HA -0.128 4.433 4.550 0.018 0.000 0.286 342 Y C 1.981 177.689 175.900 -0.320 0.000 1.145 342 Y CA 1.205 59.136 58.100 -0.281 0.000 1.148 342 Y CB -0.609 37.566 38.460 -0.475 0.000 0.981 342 Y HN 0.236 nan 8.280 nan 0.000 0.507 343 Y N 0.566 120.877 120.300 0.020 0.000 2.263 343 Y HA -0.198 4.365 4.550 0.022 0.000 0.292 343 Y C 2.563 178.412 175.900 -0.084 0.000 1.130 343 Y CA 1.645 59.705 58.100 -0.067 0.000 1.179 343 Y CB -0.875 37.617 38.460 0.054 0.000 0.998 343 Y HN 0.208 nan 8.280 nan 0.000 0.532 344 Q N -0.057 119.790 119.800 0.077 0.000 2.152 344 Q HA -0.218 4.134 4.340 0.019 0.000 0.206 344 Q C 1.888 177.882 176.000 -0.009 0.000 0.985 344 Q CA 1.405 57.232 55.803 0.040 0.000 0.863 344 Q CB -0.270 28.494 28.738 0.044 0.000 0.904 344 Q HN 0.492 nan 8.270 nan 0.000 0.422 345 N N 0.517 119.178 118.700 -0.065 0.000 2.142 345 N HA -0.129 4.623 4.740 0.019 0.000 0.186 345 N C 1.764 177.219 175.510 -0.091 0.000 1.023 345 N CA 0.684 53.692 53.050 -0.069 0.000 0.852 345 N CB -0.163 38.265 38.487 -0.099 0.000 0.998 345 N HN 0.126 nan 8.380 nan 0.000 0.424 346 L N 2.384 123.502 121.223 -0.174 0.000 1.997 346 L HA -0.277 4.075 4.340 0.019 0.000 0.216 346 L C 2.322 179.173 176.870 -0.032 0.000 1.074 346 L CA 2.011 56.772 54.840 -0.132 0.000 0.763 346 L CB -0.782 41.211 42.059 -0.110 0.000 0.890 346 L HN 0.229 nan 8.230 nan 0.000 0.434 347 K N -0.094 120.303 120.400 -0.004 0.000 2.089 347 K HA -0.260 4.071 4.320 0.019 0.000 0.210 347 K C 1.685 178.287 176.600 0.003 0.000 1.048 347 K CA 2.168 58.461 56.287 0.008 0.000 0.926 347 K CB -0.609 31.898 32.500 0.012 0.000 0.714 347 K HN 0.253 nan 8.250 nan 0.000 0.448 348 K N 0.084 120.484 120.400 -0.001 0.000 2.969 348 K HA 0.197 4.528 4.320 0.019 0.000 0.222 348 K C 0.619 177.221 176.600 0.003 0.000 1.172 348 K CA -0.223 56.065 56.287 0.002 0.000 1.192 348 K CB 0.158 32.660 32.500 0.003 0.000 1.111 348 K HN 0.313 nan 8.250 nan 0.000 0.457 349 R N -0.480 120.021 120.500 0.002 0.000 2.709 349 R HA 0.010 4.361 4.340 0.019 0.000 0.200 349 R C 0.449 176.756 176.300 0.011 0.000 0.974 349 R CA 0.622 56.727 56.100 0.009 0.000 1.416 349 R CB 0.902 31.208 30.300 0.010 0.000 1.709 349 R HN 0.160 nan 8.270 nan 0.000 0.546 350 V N -2.734 117.185 119.914 0.009 0.000 3.276 350 V HA 0.504 4.635 4.120 0.019 0.000 0.319 350 V C 1.348 177.454 176.094 0.021 0.000 1.476 350 V CA 0.219 62.530 62.300 0.018 0.000 1.097 350 V CB 0.451 32.289 31.823 0.026 0.000 0.988 350 V HN 0.205 nan 8.190 nan 0.000 0.473 351 G N 3.101 111.910 108.800 0.016 0.000 2.875 351 G HA2 -0.415 3.557 3.960 0.019 0.000 0.220 351 G HA3 -0.415 3.557 3.960 0.019 0.000 0.220 351 G C 1.108 176.019 174.900 0.017 0.000 1.293 351 G CA 1.937 47.047 45.100 0.016 0.000 0.789 351 G HN 0.745 nan 8.290 nan 0.000 0.677 352 D N 0.359 120.766 120.400 0.012 0.000 2.332 352 D HA -0.144 4.508 4.640 0.019 0.000 0.209 352 D C 2.303 178.610 176.300 0.013 0.000 0.988 352 D CA 1.599 55.605 54.000 0.010 0.000 0.912 352 D CB -0.412 40.392 40.800 0.005 0.000 0.899 352 D HN 0.345 nan 8.370 nan 0.000 0.477 353 V N 0.017 119.941 119.914 0.018 0.000 2.521 353 V HA 0.013 4.145 4.120 0.019 0.000 0.239 353 V C 1.008 177.123 176.094 0.036 0.000 1.053 353 V CA 0.404 62.716 62.300 0.020 0.000 1.073 353 V CB 0.030 31.863 31.823 0.017 0.000 0.746 353 V HN 0.106 nan 8.190 nan 0.000 0.476 354 L N 1.702 122.955 121.223 0.051 0.000 2.313 354 L HA 0.504 4.855 4.340 0.019 0.000 0.283 354 L C 0.399 177.303 176.870 0.057 0.000 1.013 354 L CA 0.046 54.934 54.840 0.080 0.000 0.816 354 L CB 1.031 43.166 42.059 0.125 0.000 1.236 354 L HN 0.370 nan 8.230 nan 0.000 0.419 355 S N 0.835 116.566 115.700 0.051 0.000 2.608 355 S HA 0.133 4.615 4.470 0.019 0.000 0.261 355 S C 0.813 175.420 174.600 0.012 0.000 1.314 355 S CA -0.519 57.697 58.200 0.026 0.000 0.992 355 S CB 1.146 64.358 63.200 0.020 0.000 0.935 355 S HN 0.574 nan 8.310 nan 0.000 0.564 356 D N 0.803 121.202 120.400 -0.001 0.000 2.126 356 D HA -0.163 4.488 4.640 0.019 0.000 0.190 356 D C 1.435 177.709 176.300 -0.043 0.000 1.001 356 D CA 1.546 55.537 54.000 -0.015 0.000 0.841 356 D CB -0.453 40.337 40.800 -0.016 0.000 0.949 356 D HN 0.698 nan 8.370 nan 0.000 0.446 357 D N -0.097 120.271 120.400 -0.052 0.000 2.265 357 D HA -0.123 4.528 4.640 0.019 0.000 0.208 357 D C 1.787 177.993 176.300 -0.156 0.000 0.977 357 D CA 0.670 54.615 54.000 -0.093 0.000 0.871 357 D CB 0.193 40.947 40.800 -0.076 0.000 0.925 357 D HN 0.433 nan 8.370 nan 0.000 0.485 358 Q N -0.473 119.262 119.800 -0.109 0.000 2.250 358 Q HA -0.019 4.333 4.340 0.019 0.000 0.200 358 Q C 2.176 178.106 176.000 -0.117 0.000 0.941 358 Q CA 0.237 55.950 55.803 -0.151 0.000 0.872 358 Q CB 0.486 29.284 28.738 0.100 0.000 0.965 358 Q HN 0.303 nan 8.270 nan 0.000 0.480 359 I N 1.208 121.753 120.570 -0.042 0.000 2.286 359 I HA -0.200 3.982 4.170 0.019 0.000 0.245 359 I C 1.926 177.988 176.117 -0.092 0.000 1.104 359 I CA 1.358 62.659 61.300 0.001 0.000 1.397 359 I CB -0.930 37.086 38.000 0.027 0.000 1.072 359 I HN 0.143 nan 8.210 nan 0.000 0.417 360 K N 0.777 121.095 120.400 -0.136 0.000 2.209 360 K HA -0.152 4.180 4.320 0.019 0.000 0.204 360 K C 1.920 178.352 176.600 -0.280 0.000 1.048 360 K CA 0.951 57.127 56.287 -0.184 0.000 0.940 360 K CB -0.014 32.401 32.500 -0.143 0.000 0.729 360 K HN 0.441 nan 8.250 nan 0.000 0.451 361 E N 0.186 120.163 120.200 -0.372 0.000 2.112 361 E HA -0.116 4.245 4.350 0.019 0.000 0.190 361 E C 2.137 178.484 176.600 -0.422 0.000 0.979 361 E CA 0.583 56.668 56.400 -0.524 0.000 0.814 361 E CB 0.032 29.114 29.700 -1.031 0.000 0.762 361 E HN 0.277 nan 8.360 nan 0.000 0.460 362 C N 0.815 119.945 119.300 -0.283 0.000 2.436 362 C HA -0.129 4.342 4.460 0.019 0.000 0.277 362 C C 2.628 177.384 174.990 -0.391 0.000 1.241 362 C CA 0.927 59.914 59.018 -0.052 0.000 1.721 362 C CB -0.750 27.110 27.740 0.200 0.000 2.043 362 C HN 0.547 nan 8.230 nan 0.000 0.472 363 E N 0.746 120.426 120.200 -0.867 0.000 2.118 363 E HA -0.234 4.128 4.350 0.019 0.000 0.195 363 E C 1.903 178.152 176.600 -0.585 0.000 0.992 363 E CA 1.394 56.944 56.400 -1.416 0.000 0.804 363 E CB -0.088 29.017 29.700 -0.991 0.000 0.741 363 E HN 0.664 nan 8.360 nan 0.000 0.458 364 E N -0.316 119.661 120.200 -0.372 0.000 2.208 364 E HA -0.097 4.264 4.350 0.019 0.000 0.193 364 E C 1.822 178.317 176.600 -0.176 0.000 0.988 364 E CA 0.660 56.922 56.400 -0.229 0.000 0.828 364 E CB 0.178 29.755 29.700 -0.206 0.000 0.763 364 E HN 0.355 nan 8.360 nan 0.000 0.478 365 L N -1.031 120.089 121.223 -0.172 0.000 2.590 365 L HA 0.273 4.624 4.340 0.019 0.000 0.227 365 L C 1.154 177.969 176.870 -0.093 0.000 1.099 365 L CA 0.201 54.962 54.840 -0.132 0.000 0.872 365 L CB 0.514 42.516 42.059 -0.094 0.000 1.088 365 L HN 0.182 nan 8.230 nan 0.000 0.479 366 G N 1.569 110.340 108.800 -0.047 0.000 2.182 366 G HA2 -0.248 3.724 3.960 0.019 0.000 0.248 366 G HA3 -0.248 3.724 3.960 0.019 0.000 0.248 366 G C 0.097 175.105 174.900 0.180 0.000 1.042 366 G CA -0.257 44.904 45.100 0.103 0.000 0.775 366 G HN 0.241 nan 8.290 nan 0.000 0.501 367 I N -0.070 120.625 120.570 0.210 0.000 2.519 367 I HA 0.378 4.559 4.170 0.019 0.000 0.287 367 I C 0.983 177.304 176.117 0.340 0.000 1.047 367 I CA -0.510 60.923 61.300 0.222 0.000 1.381 367 I CB 1.034 39.168 38.000 0.223 0.000 1.417 367 I HN 0.013 nan 8.210 nan 0.000 0.540 368 L N 6.250 127.599 121.223 0.211 0.000 2.309 368 L HA 0.499 4.851 4.340 0.019 0.000 0.282 368 L C -0.547 176.461 176.870 0.230 0.000 1.036 368 L CA -0.604 54.371 54.840 0.224 0.000 0.806 368 L CB 1.692 43.817 42.059 0.109 0.000 1.220 368 L HN 0.300 nan 8.230 nan 0.000 0.429 369 V N 1.403 121.496 119.914 0.298 0.000 2.715 369 V HA 0.623 4.754 4.120 0.019 0.000 0.310 369 V C -0.919 175.254 176.094 0.132 0.000 1.054 369 V CA -0.594 61.807 62.300 0.170 0.000 0.928 369 V CB 2.069 33.976 31.823 0.140 0.000 1.007 369 V HN 0.699 nan 8.190 nan 0.000 0.437 370 D N 1.761 122.208 120.400 0.078 0.000 2.655 370 D HA 0.611 5.263 4.640 0.019 0.000 0.229 370 D C -1.000 175.321 176.300 0.035 0.000 1.229 370 D CA -0.594 53.443 54.000 0.061 0.000 0.807 370 D CB 2.450 43.283 40.800 0.055 0.000 1.514 370 D HN 0.643 nan 8.370 nan 0.000 0.444 371 R N 1.376 121.897 120.500 0.034 0.000 2.739 371 R HA 0.576 4.928 4.340 0.019 0.000 0.271 371 R C -1.543 174.768 176.300 0.019 0.000 1.010 371 R CA -0.473 55.638 56.100 0.018 0.000 0.897 371 R CB 1.571 31.883 30.300 0.019 0.000 1.236 371 R HN 0.637 nan 8.270 nan 0.000 0.466 372 D N -0.319 120.086 120.400 0.007 0.000 3.076 372 D HA 0.067 4.719 4.640 0.019 0.000 0.301 372 D C 0.058 176.358 176.300 0.001 0.000 1.260 372 D CA -0.403 53.602 54.000 0.009 0.000 1.027 372 D CB 0.035 40.841 40.800 0.010 0.000 1.370 372 D HN 0.520 nan 8.370 nan 0.000 0.602 373 D N -1.084 119.315 120.400 -0.001 0.000 2.378 373 D HA -0.090 4.562 4.640 0.019 0.000 0.227 373 D C 0.507 176.798 176.300 -0.015 0.000 1.012 373 D CA 0.592 54.587 54.000 -0.008 0.000 0.905 373 D CB 0.182 40.976 40.800 -0.009 0.000 0.895 373 D HN 0.242 nan 8.370 nan 0.000 0.532 374 Q N -0.492 119.298 119.800 -0.017 0.000 2.123 374 Q HA 0.301 4.652 4.340 0.019 0.000 0.244 374 Q C 0.803 176.784 176.000 -0.031 0.000 0.769 374 Q CA 0.498 56.286 55.803 -0.026 0.000 0.938 374 Q CB 2.356 31.078 28.738 -0.027 0.000 1.170 374 Q HN 0.357 nan 8.270 nan 0.000 0.469 375 G N -0.190 108.594 108.800 -0.028 0.000 2.495 375 G HA2 0.465 4.437 3.960 0.019 0.000 0.294 375 G HA3 0.465 4.437 3.960 0.019 0.000 0.294 375 G C -1.374 173.510 174.900 -0.027 0.000 1.397 375 G CA -0.334 44.747 45.100 -0.032 0.000 0.790 375 G HN -0.155 nan 8.290 nan 0.000 0.486 376 T N 0.159 114.697 114.554 -0.028 0.000 2.885 376 T HA 0.675 5.036 4.350 0.019 0.000 0.285 376 T C -0.733 173.948 174.700 -0.031 0.000 1.019 376 T CA -0.372 61.717 62.100 -0.019 0.000 1.010 376 T CB 1.563 70.428 68.868 -0.006 0.000 1.022 376 T HN 0.757 nan 8.240 nan 0.000 0.466 377 L N 3.531 124.741 121.223 -0.022 0.000 2.381 377 L HA 0.691 5.043 4.340 0.019 0.000 0.274 377 L C -1.756 175.106 176.870 -0.013 0.000 0.988 377 L CA -0.905 53.915 54.840 -0.032 0.000 0.824 377 L CB 0.866 42.900 42.059 -0.042 0.000 1.263 377 L HN 0.554 nan 8.230 nan 0.000 0.410 378 L N 5.687 126.886 121.223 -0.040 0.000 2.305 378 L HA 0.577 4.928 4.340 0.019 0.000 0.284 378 L C -0.491 176.346 176.870 -0.054 0.000 1.013 378 L CA -0.430 54.391 54.840 -0.032 0.000 0.819 378 L CB 1.588 43.586 42.059 -0.103 0.000 1.227 378 L HN 0.708 nan 8.230 nan 0.000 0.417 379 Q N 3.708 123.487 119.800 -0.036 0.000 2.501 379 Q HA 0.839 5.191 4.340 0.019 0.000 0.288 379 Q C -1.327 174.595 176.000 -0.130 0.000 1.051 379 Q CA -0.876 54.855 55.803 -0.120 0.000 0.788 379 Q CB 3.375 32.016 28.738 -0.163 0.000 1.469 379 Q HN 0.624 nan 8.270 nan 0.000 0.416 380 I N -0.345 120.071 120.570 -0.257 0.000 3.334 380 I HA 0.685 4.866 4.170 0.019 0.000 0.316 380 I C -1.856 174.067 176.117 -0.324 0.000 1.251 380 I CA -1.201 60.021 61.300 -0.131 0.000 0.929 380 I CB 2.302 40.309 38.000 0.013 0.000 1.317 380 I HN 0.719 nan 8.210 nan 0.000 0.479 381 F N 0.785 120.881 119.950 0.242 0.000 2.588 381 F HA 0.538 5.077 4.527 0.020 0.000 0.310 381 F C -0.206 175.700 175.800 0.177 0.000 1.082 381 F CA -0.453 57.668 58.000 0.202 0.000 0.929 381 F CB 2.426 41.451 39.000 0.042 0.000 1.254 381 F HN 0.190 nan 8.300 nan 0.000 0.455 382 T N 1.842 116.560 114.554 0.272 0.000 2.929 382 T HA 0.366 4.728 4.350 0.019 0.000 0.284 382 T C 0.028 174.731 174.700 0.006 0.000 1.014 382 T CA -0.918 61.127 62.100 -0.092 0.000 1.051 382 T CB 1.368 70.121 68.868 -0.193 0.000 1.028 382 T HN 0.345 nan 8.240 nan 0.000 0.485 383 K N 1.652 122.021 120.400 -0.050 0.000 2.136 383 K HA 0.239 4.570 4.320 0.019 0.000 0.237 383 K C -2.388 174.288 176.600 0.127 0.000 1.048 383 K CA -1.671 54.607 56.287 -0.015 0.000 0.880 383 K CB -0.161 32.331 32.500 -0.013 0.000 1.105 383 K HN 0.289 nan 8.250 nan 0.000 0.507 384 P HA -0.077 nan 4.420 nan 0.000 0.264 384 P C 0.178 177.643 177.300 0.275 0.000 1.183 384 P CA 0.569 63.819 63.100 0.251 0.000 0.763 384 P CB 0.299 32.106 31.700 0.178 0.000 0.807 385 L N 1.436 122.877 121.223 0.363 0.000 2.291 385 L HA 0.090 4.441 4.340 0.019 0.000 0.214 385 L C 1.461 178.560 176.870 0.381 0.000 1.120 385 L CA 0.952 56.080 54.840 0.481 0.000 0.799 385 L CB -0.814 41.578 42.059 0.555 0.000 0.925 385 L HN 0.460 nan 8.230 nan 0.000 0.446 386 G N -1.223 107.758 108.800 0.302 0.000 3.262 386 G HA2 0.203 4.174 3.960 0.019 0.000 0.229 386 G HA3 0.203 4.174 3.960 0.019 0.000 0.229 386 G C -0.326 174.668 174.900 0.157 0.000 1.280 386 G CA -0.218 45.025 45.100 0.239 0.000 0.951 386 G HN -0.131 nan 8.290 nan 0.000 0.589 387 D N -0.024 120.452 120.400 0.127 0.000 2.224 387 D HA 0.014 4.666 4.640 0.019 0.000 0.205 387 D C 0.913 177.261 176.300 0.081 0.000 0.965 387 D CA 0.700 54.753 54.000 0.089 0.000 0.852 387 D CB 0.221 41.064 40.800 0.071 0.000 0.947 387 D HN 0.195 nan 8.370 nan 0.000 0.494 388 R N 1.265 121.815 120.500 0.084 0.000 2.428 388 R HA 0.256 4.607 4.340 0.019 0.000 0.294 388 R C -2.089 174.244 176.300 0.054 0.000 1.000 388 R CA -1.610 54.535 56.100 0.076 0.000 0.960 388 R CB 0.689 31.021 30.300 0.054 0.000 1.076 388 R HN -0.106 nan 8.270 nan 0.000 0.475 389 P HA -0.056 nan 4.420 nan 0.000 0.261 389 P C 0.466 177.811 177.300 0.074 0.000 1.650 389 P CA 0.402 63.486 63.100 -0.026 0.000 0.846 389 P CB -0.027 31.566 31.700 -0.178 0.000 1.758 390 T N -2.228 112.395 114.554 0.116 0.000 3.440 390 T HA 0.111 4.473 4.350 0.019 0.000 0.209 390 T C 0.903 175.911 174.700 0.515 0.000 0.906 390 T CA -0.182 62.030 62.100 0.188 0.000 1.757 390 T CB -0.582 68.175 68.868 -0.185 0.000 1.568 390 T HN 0.067 nan 8.240 nan 0.000 0.454 391 I N 2.734 123.541 120.570 0.395 0.000 2.416 391 I HA 0.466 4.648 4.170 0.019 0.000 0.288 391 I C -0.941 175.388 176.117 0.353 0.000 1.051 391 I CA -1.126 60.369 61.300 0.325 0.000 1.375 391 I CB 0.238 38.410 38.000 0.286 0.000 1.407 391 I HN 0.541 nan 8.210 nan 0.000 0.516 392 F N 6.500 126.589 119.950 0.233 0.000 2.640 392 F HA 0.725 5.262 4.527 0.017 0.000 0.324 392 F C -1.097 174.822 175.800 0.199 0.000 1.077 392 F CA -1.140 56.969 58.000 0.182 0.000 0.965 392 F CB 0.700 39.779 39.000 0.133 0.000 1.351 392 F HN 0.119 nan 8.300 nan 0.000 0.487 393 I N 0.558 121.317 120.570 0.315 0.000 2.750 393 I HA 0.438 4.620 4.170 0.019 0.000 0.308 393 I C -0.932 175.378 176.117 0.322 0.000 1.016 393 I CA -0.765 60.645 61.300 0.183 0.000 1.098 393 I CB 2.204 40.163 38.000 -0.067 0.000 1.279 393 I HN 0.842 nan 8.210 nan 0.000 0.454 394 E N 4.215 124.545 120.200 0.217 0.000 2.314 394 E HA 0.530 4.891 4.350 0.019 0.000 0.272 394 E C -1.874 174.724 176.600 -0.003 0.000 0.884 394 E CA -0.650 55.803 56.400 0.088 0.000 0.753 394 E CB 2.248 31.993 29.700 0.074 0.000 1.213 394 E HN 0.328 nan 8.360 nan 0.000 0.432 395 I N 5.145 125.694 120.570 -0.035 0.000 2.474 395 I HA 0.456 4.638 4.170 0.019 0.000 0.294 395 I C -0.165 175.901 176.117 -0.085 0.000 1.005 395 I CA -0.565 60.716 61.300 -0.032 0.000 1.113 395 I CB 1.601 39.617 38.000 0.027 0.000 1.289 395 I HN 0.537 nan 8.210 nan 0.000 0.436 396 I N 1.931 122.454 120.570 -0.079 0.000 3.264 396 I HA 0.705 4.887 4.170 0.019 0.000 0.315 396 I C -1.331 174.735 176.117 -0.084 0.000 1.154 396 I CA -0.731 60.521 61.300 -0.081 0.000 0.962 396 I CB 2.402 40.376 38.000 -0.043 0.000 1.265 396 I HN 0.464 nan 8.210 nan 0.000 0.463 397 Q N 1.843 121.587 119.800 -0.093 0.000 2.268 397 Q HA 0.471 4.823 4.340 0.019 0.000 0.266 397 Q C -1.673 174.275 176.000 -0.086 0.000 1.006 397 Q CA -0.780 54.960 55.803 -0.106 0.000 0.824 397 Q CB 2.872 31.506 28.738 -0.174 0.000 1.306 397 Q HN 0.674 nan 8.270 nan 0.000 0.424 398 R N 1.781 122.239 120.500 -0.070 0.000 2.272 398 R HA 0.318 4.669 4.340 0.019 0.000 0.323 398 R C -0.656 175.606 176.300 -0.062 0.000 1.002 398 R CA -0.406 55.655 56.100 -0.065 0.000 0.900 398 R CB 1.666 31.930 30.300 -0.060 0.000 1.151 398 R HN 0.243 nan 8.270 nan 0.000 0.507 399 V N 3.542 123.420 119.914 -0.060 0.000 2.364 399 V HA 0.767 4.899 4.120 0.019 0.000 0.272 399 V C 0.253 176.321 176.094 -0.045 0.000 1.036 399 V CA 0.769 63.038 62.300 -0.052 0.000 0.880 399 V CB 0.561 32.356 31.823 -0.048 0.000 0.991 399 V HN 0.977 nan 8.190 nan 0.000 0.460 400 G N 4.205 112.976 108.800 -0.048 0.000 2.315 400 G HA2 0.061 4.032 3.960 0.019 0.000 0.296 400 G HA3 0.061 4.032 3.960 0.019 0.000 0.296 400 G C 0.197 175.057 174.900 -0.066 0.000 1.289 400 G CA 0.074 45.145 45.100 -0.049 0.000 0.996 400 G HN 1.670 nan 8.290 nan 0.000 0.487 401 c N -1.682 116.877 118.600 -0.069 0.000 4.498 401 c HA -0.190 4.391 4.570 0.019 0.000 0.286 401 c C 1.372 175.375 174.090 -0.145 0.000 1.663 401 c CA 1.459 57.733 56.329 -0.093 0.000 1.923 401 c CB -2.482 39.977 42.510 -0.084 0.000 1.883 401 c HN 1.122 nan 8.230 nan 0.000 0.696 402 M N 0.405 119.928 119.600 -0.129 0.000 2.269 402 M HA 0.345 4.836 4.480 0.019 0.000 0.350 402 M C 0.130 176.327 176.300 -0.172 0.000 1.429 402 M CA 1.641 56.844 55.300 -0.161 0.000 1.063 402 M CB 0.025 32.567 32.600 -0.096 0.000 1.841 402 M HN 0.307 nan 8.290 nan 0.000 0.455 403 M N 4.252 123.691 119.600 -0.269 0.000 2.213 403 M HA 0.334 4.825 4.480 0.019 0.000 0.286 403 M C -0.643 175.592 176.300 -0.108 0.000 1.008 403 M CA -0.600 54.586 55.300 -0.190 0.000 0.937 403 M CB 2.043 34.517 32.600 -0.211 0.000 1.600 403 M HN 0.448 nan 8.290 nan 0.000 0.450 404 K N 2.899 123.288 120.400 -0.018 0.000 2.281 404 K HA 0.387 4.718 4.320 0.019 0.000 0.272 404 K C -1.247 175.389 176.600 0.059 0.000 1.048 404 K CA -0.292 56.024 56.287 0.047 0.000 0.898 404 K CB 0.889 33.406 32.500 0.029 0.000 1.128 404 K HN 0.554 nan 8.250 nan 0.000 0.460 405 D N 1.779 122.241 120.400 0.104 0.000 2.529 405 D HA 0.130 4.782 4.640 0.019 0.000 0.273 405 D C 0.665 176.997 176.300 0.053 0.000 1.197 405 D CA -0.467 53.580 54.000 0.078 0.000 1.070 405 D CB 0.867 41.730 40.800 0.106 0.000 1.134 405 D HN 0.422 nan 8.370 nan 0.000 0.590 406 E N -0.039 120.183 120.200 0.037 0.000 2.472 406 E HA -0.049 4.312 4.350 0.019 0.000 0.196 406 E C 1.058 177.669 176.600 0.018 0.000 1.033 406 E CA 0.148 56.562 56.400 0.024 0.000 0.886 406 E CB 0.409 30.119 29.700 0.017 0.000 0.944 406 E HN 0.431 nan 8.360 nan 0.000 0.492 407 E N 1.000 121.212 120.200 0.020 0.000 2.122 407 E HA -0.005 4.356 4.350 0.019 0.000 0.190 407 E C 0.807 177.405 176.600 -0.003 0.000 0.977 407 E CA 0.709 57.112 56.400 0.006 0.000 0.820 407 E CB 0.405 30.106 29.700 0.002 0.000 0.770 407 E HN 0.143 nan 8.360 nan 0.000 0.462 408 G N 0.319 109.121 108.800 0.003 0.000 3.135 408 G HA2 0.396 4.368 3.960 0.019 0.000 0.278 408 G HA3 0.396 4.368 3.960 0.019 0.000 0.278 408 G C -0.886 174.027 174.900 0.022 0.000 1.302 408 G CA -0.467 44.626 45.100 -0.011 0.000 0.880 408 G HN 0.132 nan 8.290 nan 0.000 0.574 409 K N -0.951 119.460 120.400 0.019 0.000 2.155 409 K HA 0.721 5.053 4.320 0.019 0.000 0.237 409 K C 0.092 176.775 176.600 0.137 0.000 1.040 409 K CA -0.135 56.185 56.287 0.055 0.000 0.912 409 K CB 1.051 33.572 32.500 0.036 0.000 1.137 409 K HN 0.576 nan 8.250 nan 0.000 0.498 410 A N 0.964 123.861 122.820 0.128 0.000 2.450 410 A HA 0.372 4.704 4.320 0.019 0.000 0.255 410 A C -0.778 176.949 177.584 0.238 0.000 1.096 410 A CA -0.224 51.907 52.037 0.158 0.000 0.778 410 A CB -0.662 18.380 19.000 0.069 0.000 1.031 410 A HN 0.802 nan 8.150 nan 0.000 0.494 411 Y N -0.496 119.804 120.300 0.001 0.000 2.900 411 Y HA 0.715 5.276 4.550 0.019 0.000 0.318 411 Y C -0.793 175.108 175.900 0.002 0.000 1.457 411 Y CA -1.126 56.975 58.100 0.002 0.000 1.082 411 Y CB 1.029 39.492 38.460 0.005 0.000 1.419 411 Y HN 0.606 nan 8.280 nan 0.000 0.459 412 Q N 1.985 121.633 119.800 -0.254 0.000 2.323 412 Q HA 0.495 4.846 4.340 0.019 0.000 0.271 412 Q C -1.117 174.768 176.000 -0.192 0.000 1.048 412 Q CA -0.933 54.682 55.803 -0.313 0.000 0.792 412 Q CB 2.232 30.908 28.738 -0.105 0.000 1.280 412 Q HN 0.922 nan 8.270 nan 0.000 0.441 413 S N 1.801 117.356 115.700 -0.240 0.000 2.560 413 S HA 0.279 4.761 4.470 0.019 0.000 0.276 413 S C 0.575 175.212 174.600 0.060 0.000 1.350 413 S CA -0.160 58.026 58.200 -0.023 0.000 1.024 413 S CB 0.538 63.717 63.200 -0.035 0.000 0.864 413 S HN 0.702 nan 8.310 nan 0.000 0.536 414 G N -0.789 108.093 108.800 0.136 0.000 2.395 414 G HA2 0.520 4.492 3.960 0.019 0.000 0.283 414 G HA3 0.520 4.492 3.960 0.019 0.000 0.283 414 G C 0.938 175.934 174.900 0.160 0.000 1.178 414 G CA -0.376 44.807 45.100 0.138 0.000 0.837 414 G HN 2.022 nan 8.290 nan 0.000 0.518 415 G N -0.475 108.300 108.800 -0.042 0.000 2.160 415 G HA2 -0.249 3.722 3.960 0.019 0.000 0.244 415 G HA3 -0.249 3.722 3.960 0.019 0.000 0.244 415 G C 0.697 175.487 174.900 -0.184 0.000 1.022 415 G CA 0.212 45.104 45.100 -0.348 0.000 0.741 415 G HN 1.326 nan 8.290 nan 0.000 0.508 416 c N 0.468 119.010 118.600 -0.096 0.000 2.638 416 c HA 0.496 5.077 4.570 0.019 0.000 0.410 416 c C 2.173 176.188 174.090 -0.124 0.000 1.404 416 c CA 1.893 58.178 56.329 -0.073 0.000 1.651 416 c CB -0.818 41.657 42.510 -0.058 0.000 2.495 416 c HN 2.281 nan 8.230 nan 0.000 0.606 417 G N 4.182 112.924 108.800 -0.096 0.000 2.241 417 G HA2 0.163 4.135 3.960 0.019 0.000 0.244 417 G HA3 0.163 4.135 3.960 0.019 0.000 0.244 417 G C 1.276 176.087 174.900 -0.149 0.000 0.998 417 G CA 0.780 45.822 45.100 -0.096 0.000 0.621 417 G HN 2.689 nan 8.290 nan 0.000 0.519 418 G N -0.808 107.811 108.800 -0.301 0.000 2.488 418 G HA2 0.114 4.085 3.960 0.019 0.000 0.237 418 G HA3 0.114 4.085 3.960 0.019 0.000 0.237 418 G C -0.022 174.355 174.900 -0.873 0.000 1.209 418 G CA 0.298 45.089 45.100 -0.515 0.000 0.929 418 G HN 1.259 nan 8.290 nan 0.000 0.578 419 F N 2.269 122.171 119.950 -0.079 0.000 2.761 419 F HA 0.522 5.060 4.527 0.018 0.000 0.367 419 F C 1.524 177.312 175.800 -0.021 0.000 1.386 419 F CA 0.514 58.460 58.000 -0.089 0.000 1.177 419 F CB 0.818 39.703 39.000 -0.193 0.000 1.092 419 F HN 1.736 nan 8.300 nan 0.000 0.517 420 G N 1.037 109.878 108.800 0.068 0.000 2.269 420 G HA2 -0.449 3.522 3.960 0.019 0.000 0.277 420 G HA3 -0.449 3.522 3.960 0.019 0.000 0.277 420 G C 1.562 176.471 174.900 0.015 0.000 1.008 420 G CA 1.187 46.321 45.100 0.055 0.000 0.774 420 G HN 0.642 nan 8.290 nan 0.000 0.511 421 K N -0.759 119.662 120.400 0.035 0.000 2.113 421 K HA -0.024 4.308 4.320 0.019 0.000 0.208 421 K C 1.905 178.494 176.600 -0.018 0.000 1.047 421 K CA 1.424 57.708 56.287 -0.006 0.000 0.928 421 K CB -0.427 32.103 32.500 0.050 0.000 0.716 421 K HN 0.635 nan 8.250 nan 0.000 0.446 422 G N 0.881 109.696 108.800 0.025 0.000 3.471 422 G HA2 -0.011 3.961 3.960 0.019 0.000 0.254 422 G HA3 -0.011 3.961 3.960 0.019 0.000 0.254 422 G C 0.049 174.977 174.900 0.046 0.000 1.199 422 G CA -0.476 44.658 45.100 0.057 0.000 1.683 422 G HN 0.225 nan 8.290 nan 0.000 0.625 423 N N 0.279 118.973 118.700 -0.010 0.000 2.652 423 N HA 0.102 4.853 4.740 0.019 0.000 0.226 423 N C 1.877 177.446 175.510 0.098 0.000 1.023 423 N CA -0.063 52.998 53.050 0.018 0.000 1.126 423 N CB -0.216 38.247 38.487 -0.040 0.000 1.476 423 N HN 0.341 nan 8.380 nan 0.000 0.537 424 F N 2.265 122.198 119.950 -0.027 0.000 2.214 424 F HA -0.253 4.285 4.527 0.018 0.000 0.302 424 F C 2.561 178.312 175.800 -0.082 0.000 1.063 424 F CA 0.942 58.906 58.000 -0.062 0.000 1.319 424 F CB -0.118 38.858 39.000 -0.040 0.000 1.046 424 F HN 0.192 nan 8.300 nan 0.000 0.505 425 S N -0.189 115.584 115.700 0.122 0.000 2.362 425 S HA -0.170 4.312 4.470 0.019 0.000 0.221 425 S C 1.481 175.838 174.600 -0.405 0.000 1.032 425 S CA 0.823 59.061 58.200 0.062 0.000 0.973 425 S CB -0.455 62.861 63.200 0.193 0.000 0.849 425 S HN 0.187 nan 8.310 nan 0.000 0.465 426 E N 1.091 120.967 120.200 -0.540 0.000 2.448 426 E HA 0.024 4.385 4.350 0.019 0.000 0.203 426 E C 0.660 176.600 176.600 -1.100 0.000 1.046 426 E CA 0.309 56.003 56.400 -1.177 0.000 0.871 426 E CB -0.426 29.113 29.700 -0.267 0.000 0.790 426 E HN 0.410 nan 8.360 nan 0.000 0.545 427 L N 1.229 122.106 121.223 -0.578 0.000 2.779 427 L HA 0.115 4.466 4.340 0.019 0.000 0.239 427 L C -0.090 176.671 176.870 -0.181 0.000 1.245 427 L CA 0.081 54.774 54.840 -0.246 0.000 1.064 427 L CB -1.857 40.135 42.059 -0.112 0.000 1.350 427 L HN -0.015 nan 8.230 nan 0.000 0.455 428 F N 0.000 119.990 119.950 0.066 0.000 2.286 428 F HA 0.000 4.539 4.527 0.020 0.000 0.279 428 F CA 0.000 58.024 58.000 0.040 0.000 1.383 428 F CB 0.000 39.017 39.000 0.029 0.000 1.145 428 F HN 0.000 nan 8.300 nan 0.000 0.574