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 1blp_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRXXXXLN YYSPKSKKNT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.552 176.600 -0.079 0.000 0.988 31 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 31 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 32 E N 1.927 122.084 120.200 -0.072 0.000 2.437 32 E HA -0.054 4.308 4.350 0.021 0.000 0.263 32 E C 0.562 177.065 176.600 -0.162 0.000 1.030 32 E CA 0.015 56.356 56.400 -0.097 0.000 0.934 32 E CB 0.488 30.154 29.700 -0.055 0.000 0.943 32 E HN 0.350 nan 8.360 nan 0.000 0.444 33 L N 3.677 124.716 121.223 -0.307 0.000 2.156 33 L HA -0.132 4.220 4.340 0.021 0.000 0.208 33 L C 1.584 178.229 176.870 -0.376 0.000 1.095 33 L CA 1.332 55.835 54.840 -0.562 0.000 0.770 33 L CB -0.742 40.569 42.059 -1.247 0.000 0.914 33 L HN 0.580 nan 8.230 nan 0.000 0.439 34 N N -0.197 118.400 118.700 -0.171 0.000 2.084 34 N HA -0.193 4.559 4.740 0.021 0.000 0.190 34 N C 1.296 176.819 175.510 0.022 0.000 1.030 34 N CA 1.546 54.621 53.050 0.042 0.000 0.849 34 N CB -0.205 38.346 38.487 0.107 0.000 1.012 34 N HN 0.330 nan 8.380 nan 0.000 0.423 35 D N 1.048 121.442 120.400 -0.011 0.000 2.178 35 D HA -0.042 4.610 4.640 0.021 0.000 0.201 35 D C 2.148 178.461 176.300 0.022 0.000 0.980 35 D CA 0.436 54.437 54.000 0.001 0.000 0.842 35 D CB -0.141 40.653 40.800 -0.011 0.000 0.948 35 D HN 0.242 nan 8.370 nan 0.000 0.472 36 L N 0.611 121.840 121.223 0.011 0.000 2.156 36 L HA -0.054 4.298 4.340 0.021 0.000 0.208 36 L C 2.234 179.186 176.870 0.137 0.000 1.095 36 L CA 0.827 55.723 54.840 0.093 0.000 0.770 36 L CB -0.220 41.848 42.059 0.016 0.000 0.914 36 L HN -0.042 nan 8.230 nan 0.000 0.439 37 E N 0.600 120.845 120.200 0.074 0.000 2.150 37 E HA -0.249 4.113 4.350 0.021 0.000 0.193 37 E C 2.063 178.705 176.600 0.071 0.000 0.985 37 E CA 1.226 57.681 56.400 0.091 0.000 0.814 37 E CB 0.006 29.789 29.700 0.139 0.000 0.752 37 E HN 0.481 nan 8.360 nan 0.000 0.466 38 K N 2.035 122.470 120.400 0.059 0.000 2.031 38 K HA -0.154 4.178 4.320 0.021 0.000 0.205 38 K C 2.147 178.751 176.600 0.006 0.000 1.049 38 K CA 1.471 57.776 56.287 0.030 0.000 0.939 38 K CB -0.034 32.480 32.500 0.022 0.000 0.717 38 K HN -0.119 nan 8.250 nan 0.000 0.438 39 K N -0.472 119.930 120.400 0.004 0.000 2.057 39 K HA -0.149 4.184 4.320 0.021 0.000 0.206 39 K C 1.130 177.610 176.600 -0.200 0.000 1.050 39 K CA 1.427 57.648 56.287 -0.109 0.000 0.935 39 K CB -0.098 32.326 32.500 -0.127 0.000 0.715 39 K HN 0.309 nan 8.250 nan 0.000 0.439 40 Y N 0.277 120.560 120.300 -0.028 0.000 2.457 40 Y HA 0.141 4.703 4.550 0.020 0.000 0.263 40 Y C 0.134 176.013 175.900 -0.035 0.000 1.164 40 Y CA 0.014 58.097 58.100 -0.028 0.000 1.274 40 Y CB 0.113 38.557 38.460 -0.026 0.000 1.097 40 Y HN 0.218 nan 8.280 nan 0.000 0.523 41 N N 0.685 119.429 118.700 0.073 0.000 2.688 41 N HA -0.191 4.562 4.740 0.021 0.000 0.258 41 N C -0.959 174.530 175.510 -0.036 0.000 1.016 41 N CA 0.693 53.746 53.050 0.005 0.000 0.747 41 N CB -0.867 37.623 38.487 0.004 0.000 0.895 41 N HN 0.416 nan 8.380 nan 0.000 0.543 42 A N 0.891 123.672 122.820 -0.066 0.000 2.569 42 A HA 0.692 5.024 4.320 0.021 0.000 0.290 42 A C -1.219 176.233 177.584 -0.220 0.000 1.136 42 A CA -0.729 51.233 52.037 -0.124 0.000 0.710 42 A CB 1.169 20.182 19.000 0.023 0.000 1.303 42 A HN 0.431 nan 8.150 nan 0.000 0.413 43 H N 0.234 119.417 119.070 0.189 0.000 2.459 43 H HA 0.542 5.110 4.556 0.020 0.000 0.332 43 H C -0.992 174.529 175.328 0.322 0.000 1.094 43 H CA -0.045 56.162 56.048 0.265 0.000 1.224 43 H CB 1.232 31.155 29.762 0.268 0.000 1.449 43 H HN 0.456 nan 8.280 nan 0.000 0.484 44 I N 1.583 122.425 120.570 0.454 0.000 2.404 44 I HA 0.338 4.521 4.170 0.021 0.000 0.293 44 I C 0.654 177.002 176.117 0.385 0.000 0.992 44 I CA -0.628 60.863 61.300 0.318 0.000 1.149 44 I CB 2.101 40.218 38.000 0.196 0.000 1.315 44 I HN 0.576 nan 8.210 nan 0.000 0.446 45 G N 5.741 114.530 108.800 -0.017 0.000 2.502 45 G HA2 0.622 4.595 3.960 0.021 0.000 0.311 45 G HA3 0.622 4.595 3.960 0.021 0.000 0.311 45 G C -1.019 173.813 174.900 -0.113 0.000 1.270 45 G CA -0.312 44.766 45.100 -0.037 0.000 0.948 45 G HN 0.333 nan 8.290 nan 0.000 0.487 46 V N 2.432 122.391 119.914 0.075 0.000 2.628 46 V HA 0.618 4.751 4.120 0.021 0.000 0.306 46 V C -1.197 174.962 176.094 0.110 0.000 1.045 46 V CA -0.889 61.430 62.300 0.031 0.000 0.905 46 V CB 1.828 33.707 31.823 0.094 0.000 0.997 46 V HN 0.713 nan 8.190 nan 0.000 0.436 47 Y N 3.160 123.399 120.300 -0.101 0.000 2.307 47 Y HA 0.731 5.294 4.550 0.020 0.000 0.323 47 Y C -0.398 175.463 175.900 -0.064 0.000 1.100 47 Y CA -0.480 57.582 58.100 -0.062 0.000 1.140 47 Y CB 1.369 39.782 38.460 -0.079 0.000 1.159 47 Y HN 0.824 nan 8.280 nan 0.000 0.436 48 A N 5.448 127.942 122.820 -0.543 0.000 2.365 48 A HA 0.822 5.154 4.320 0.021 0.000 0.318 48 A C -2.380 174.796 177.584 -0.680 0.000 1.091 48 A CA -0.699 51.052 52.037 -0.478 0.000 0.763 48 A CB 1.588 20.567 19.000 -0.035 0.000 1.248 48 A HN 0.741 nan 8.150 nan 0.000 0.442 49 L N 1.895 122.776 121.223 -0.570 0.000 2.446 49 L HA 0.480 4.832 4.340 0.021 0.000 0.268 49 L C -1.086 175.574 176.870 -0.351 0.000 0.975 49 L CA -0.294 54.330 54.840 -0.360 0.000 0.848 49 L CB 1.734 43.657 42.059 -0.226 0.000 1.225 49 L HN 0.700 nan 8.230 nan 0.000 0.410 50 D N 2.349 122.579 120.400 -0.283 0.000 2.344 50 D HA 0.086 4.738 4.640 0.021 0.000 0.253 50 D C 1.301 177.533 176.300 -0.113 0.000 1.255 50 D CA 0.538 54.366 54.000 -0.286 0.000 0.894 50 D CB 1.361 42.099 40.800 -0.103 0.000 1.067 50 D HN 0.714 nan 8.370 nan 0.000 0.492 51 T N 1.291 115.774 114.554 -0.118 0.000 3.051 51 T HA -0.121 4.241 4.350 0.021 0.000 0.269 51 T C 1.517 176.201 174.700 -0.026 0.000 1.127 51 T CA 0.794 62.863 62.100 -0.052 0.000 1.107 51 T CB 0.055 68.903 68.868 -0.033 0.000 0.898 51 T HN 0.309 nan 8.240 nan 0.000 0.517 52 K N 1.064 121.446 120.400 -0.029 0.000 2.044 52 K HA -0.023 4.309 4.320 0.021 0.000 0.204 52 K C 2.727 179.332 176.600 0.009 0.000 1.045 52 K CA 1.472 57.754 56.287 -0.008 0.000 0.951 52 K CB -0.201 32.292 32.500 -0.012 0.000 0.738 52 K HN 0.530 nan 8.250 nan 0.000 0.443 53 S N -1.432 114.281 115.700 0.021 0.000 2.470 53 S HA 0.094 4.576 4.470 0.021 0.000 0.222 53 S C 1.381 176.005 174.600 0.040 0.000 1.024 53 S CA 0.868 59.089 58.200 0.036 0.000 0.931 53 S CB 0.515 63.751 63.200 0.061 0.000 0.791 53 S HN 0.519 nan 8.310 nan 0.000 0.513 54 G N 1.496 110.319 108.800 0.040 0.000 2.176 54 G HA2 -0.307 3.666 3.960 0.021 0.000 0.253 54 G HA3 -0.307 3.666 3.960 0.021 0.000 0.253 54 G C 0.001 174.940 174.900 0.066 0.000 0.979 54 G CA 0.345 45.471 45.100 0.044 0.000 0.641 54 G HN 0.789 nan 8.290 nan 0.000 0.530 55 K N 1.161 121.622 120.400 0.101 0.000 2.448 55 K HA 0.340 4.672 4.320 0.021 0.000 0.278 55 K C 0.002 176.710 176.600 0.180 0.000 1.009 55 K CA 0.443 56.807 56.287 0.129 0.000 0.995 55 K CB 0.136 32.736 32.500 0.168 0.000 0.917 55 K HN 0.476 nan 8.250 nan 0.000 0.481 56 E N 2.329 122.583 120.200 0.089 0.000 2.266 56 E HA 0.353 4.716 4.350 0.021 0.000 0.268 56 E C -1.046 175.558 176.600 0.006 0.000 0.879 56 E CA -1.014 55.405 56.400 0.032 0.000 0.762 56 E CB 2.311 32.029 29.700 0.031 0.000 1.199 56 E HN 0.243 nan 8.360 nan 0.000 0.422 60 F N 2.969 122.964 119.950 0.074 0.000 2.881 60 F HA 0.264 4.803 4.527 0.020 0.000 0.348 60 F C -0.480 175.378 175.800 0.097 0.000 1.240 60 F CA -0.443 57.596 58.000 0.066 0.000 1.130 60 F CB 0.819 39.843 39.000 0.040 0.000 1.417 60 F HN 0.666 nan 8.300 nan 0.000 0.585 61 N N 2.578 121.050 118.700 -0.379 0.000 2.747 61 N HA -0.234 4.518 4.740 0.021 0.000 0.249 61 N C 1.323 176.888 175.510 0.093 0.000 1.107 61 N CA 1.315 54.278 53.050 -0.144 0.000 0.707 61 N CB -1.191 37.246 38.487 -0.084 0.000 1.054 61 N HN 0.732 nan 8.380 nan 0.000 0.555 62 S N -1.123 114.617 115.700 0.066 0.000 2.447 62 S HA -0.083 4.400 4.470 0.021 0.000 0.233 62 S C 0.905 175.553 174.600 0.079 0.000 1.006 62 S CA 0.999 59.259 58.200 0.099 0.000 0.957 62 S CB 0.273 63.551 63.200 0.130 0.000 0.773 62 S HN 0.192 nan 8.310 nan 0.000 0.507 63 D N 0.902 121.338 120.400 0.061 0.000 2.395 63 D HA 0.186 4.839 4.640 0.021 0.000 0.213 63 D C 0.207 176.548 176.300 0.068 0.000 1.110 63 D CA 0.039 54.069 54.000 0.050 0.000 0.835 63 D CB 0.194 41.003 40.800 0.014 0.000 0.965 63 D HN 0.581 nan 8.370 nan 0.000 0.505 64 K N 1.284 121.753 120.400 0.115 0.000 2.218 64 K HA 0.245 4.578 4.320 0.021 0.000 0.276 64 K C -0.037 176.636 176.600 0.121 0.000 1.022 64 K CA -0.467 55.851 56.287 0.051 0.000 0.946 64 K CB 1.269 33.784 32.500 0.024 0.000 1.000 64 K HN -0.228 nan 8.250 nan 0.000 0.468 65 R N 2.754 123.211 120.500 -0.071 0.000 2.357 65 R HA 0.339 4.691 4.340 0.021 0.000 0.296 65 R C -0.975 175.179 176.300 -0.242 0.000 1.052 65 R CA -0.210 55.898 56.100 0.013 0.000 0.988 65 R CB 0.546 30.852 30.300 0.009 0.000 1.025 65 R HN 0.427 nan 8.270 nan 0.000 0.469 66 F N 0.033 119.988 119.950 0.008 0.000 2.643 66 F HA 0.462 5.000 4.527 0.019 0.000 0.314 66 F C 0.093 175.705 175.800 -0.314 0.000 1.096 66 F CA -1.214 56.656 58.000 -0.217 0.000 0.953 66 F CB 1.190 40.001 39.000 -0.315 0.000 1.345 66 F HN 0.476 nan 8.300 nan 0.000 0.468 67 A N 0.527 123.124 122.820 -0.372 0.000 2.498 67 A HA 0.286 4.619 4.320 0.021 0.000 0.239 67 A C -0.082 177.240 177.584 -0.437 0.000 1.068 67 A CA 0.127 52.005 52.037 -0.265 0.000 0.766 67 A CB -0.352 18.450 19.000 -0.329 0.000 1.003 67 A HN 0.910 nan 8.150 nan 0.000 0.497 68 Y N 0.813 120.891 120.300 -0.370 0.000 2.500 68 Y HA 0.450 5.014 4.550 0.024 0.000 0.284 68 Y C 1.423 177.124 175.900 -0.331 0.000 1.118 68 Y CA 0.630 58.374 58.100 -0.594 0.000 1.241 68 Y CB -0.858 37.291 38.460 -0.519 0.000 1.171 68 Y HN 1.398 nan 8.280 nan 0.000 0.540 69 A N 1.028 123.476 122.820 -0.620 0.000 5.150 69 A HA -0.453 3.879 4.320 0.021 0.000 0.324 69 A C 1.901 179.437 177.584 -0.080 0.000 1.862 69 A CA 3.015 54.851 52.037 -0.336 0.000 0.710 69 A CB -2.496 16.374 19.000 -0.216 0.000 1.367 69 A HN 0.789 nan 8.150 nan 0.000 0.380 70 S N -0.376 115.308 115.700 -0.026 0.000 2.489 70 S HA 0.001 4.484 4.470 0.021 0.000 0.228 70 S C 1.822 176.489 174.600 0.112 0.000 0.995 70 S CA 2.069 60.302 58.200 0.054 0.000 0.934 70 S CB -0.937 62.288 63.200 0.042 0.000 0.771 70 S HN 1.796 nan 8.310 nan 0.000 0.522 71 T N 0.055 114.673 114.554 0.107 0.000 3.007 71 T HA -0.084 4.278 4.350 0.021 0.000 0.270 71 T C 1.936 176.863 174.700 0.377 0.000 1.107 71 T CA 1.342 63.550 62.100 0.180 0.000 1.118 71 T CB -0.808 68.098 68.868 0.063 0.000 0.889 71 T HN 0.498 nan 8.240 nan 0.000 0.506 72 S N 1.539 117.484 115.700 0.409 0.000 2.419 72 S HA -0.156 4.326 4.470 0.021 0.000 0.235 72 S C 1.932 176.710 174.600 0.295 0.000 1.019 72 S CA 1.013 59.493 58.200 0.467 0.000 0.982 72 S CB -0.494 63.026 63.200 0.532 0.000 0.789 72 S HN 0.514 nan 8.310 nan 0.000 0.490 73 K N 1.912 122.447 120.400 0.225 0.000 2.044 73 K HA 0.003 4.336 4.320 0.021 0.000 0.210 73 K C 2.482 179.174 176.600 0.154 0.000 1.049 73 K CA 1.521 57.906 56.287 0.163 0.000 0.927 73 K CB -0.857 31.723 32.500 0.133 0.000 0.713 73 K HN 0.520 nan 8.250 nan 0.000 0.443 74 A N 0.871 123.799 122.820 0.180 0.000 1.940 74 A HA -0.176 4.156 4.320 0.021 0.000 0.219 74 A C 1.961 179.625 177.584 0.133 0.000 1.176 74 A CA 1.402 53.535 52.037 0.160 0.000 0.631 74 A CB -0.559 18.564 19.000 0.206 0.000 0.814 74 A HN 0.144 nan 8.150 nan 0.000 0.446 75 I N 1.106 121.760 120.570 0.139 0.000 2.113 75 I HA -0.224 3.958 4.170 0.021 0.000 0.238 75 I C 1.975 178.134 176.117 0.069 0.000 1.070 75 I CA 1.474 62.811 61.300 0.061 0.000 1.332 75 I CB -1.911 36.109 38.000 0.032 0.000 1.044 75 I HN 0.351 nan 8.210 nan 0.000 0.402 76 N N 1.100 119.858 118.700 0.097 0.000 2.104 76 N HA -0.145 4.607 4.740 0.021 0.000 0.190 76 N C 1.942 177.500 175.510 0.080 0.000 1.024 76 N CA 1.648 54.749 53.050 0.086 0.000 0.853 76 N CB -0.706 37.838 38.487 0.096 0.000 1.008 76 N HN 0.286 nan 8.380 nan 0.000 0.424 77 S N 1.006 116.760 115.700 0.090 0.000 2.382 77 S HA -0.024 4.459 4.470 0.021 0.000 0.228 77 S C 2.159 176.815 174.600 0.094 0.000 1.027 77 S CA 0.987 59.243 58.200 0.094 0.000 0.991 77 S CB -0.351 62.904 63.200 0.092 0.000 0.823 77 S HN 0.537 nan 8.310 nan 0.000 0.469 78 A N 1.703 124.571 122.820 0.079 0.000 1.908 78 A HA -0.060 4.272 4.320 0.021 0.000 0.218 78 A C 2.073 179.691 177.584 0.055 0.000 1.181 78 A CA 1.222 53.298 52.037 0.066 0.000 0.627 78 A CB -0.732 18.298 19.000 0.051 0.000 0.818 78 A HN 0.481 nan 8.150 nan 0.000 0.445 79 I N -0.970 119.629 120.570 0.049 0.000 2.226 79 I HA -0.241 3.941 4.170 0.021 0.000 0.245 79 I C 2.462 178.606 176.117 0.044 0.000 1.100 79 I CA 1.388 62.711 61.300 0.039 0.000 1.374 79 I CB -0.262 37.759 38.000 0.035 0.000 1.057 79 I HN 0.404 nan 8.210 nan 0.000 0.413 80 L N 0.650 121.907 121.223 0.057 0.000 2.083 80 L HA -0.163 4.190 4.340 0.021 0.000 0.209 80 L C 2.271 179.176 176.870 0.060 0.000 1.083 80 L CA 1.664 56.537 54.840 0.055 0.000 0.752 80 L CB -0.294 41.801 42.059 0.060 0.000 0.899 80 L HN 0.138 nan 8.230 nan 0.000 0.433 81 L N -0.836 120.436 121.223 0.081 0.000 2.265 81 L HA -0.191 4.161 4.340 0.021 0.000 0.215 81 L C 2.332 179.239 176.870 0.063 0.000 1.117 81 L CA 1.060 55.956 54.840 0.093 0.000 0.782 81 L CB -0.536 41.607 42.059 0.141 0.000 0.914 81 L HN 0.385 nan 8.230 nan 0.000 0.441 82 E N -0.090 120.138 120.200 0.047 0.000 2.268 82 E HA -0.198 4.164 4.350 0.021 0.000 0.195 82 E C 1.658 178.273 176.600 0.025 0.000 0.995 82 E CA 0.831 57.250 56.400 0.032 0.000 0.836 82 E CB 0.193 29.907 29.700 0.024 0.000 0.763 82 E HN 0.634 nan 8.360 nan 0.000 0.491 83 Q N -0.635 119.180 119.800 0.025 0.000 2.246 83 Q HA 0.143 4.496 4.340 0.021 0.000 0.222 83 Q C 0.228 176.235 176.000 0.012 0.000 0.851 83 Q CA -0.030 55.783 55.803 0.017 0.000 0.945 83 Q CB 1.383 30.130 28.738 0.015 0.000 1.122 83 Q HN -0.018 nan 8.270 nan 0.000 0.508 88 Y N 2.670 122.922 120.300 -0.080 0.000 2.132 88 Y HA -0.335 4.227 4.550 0.021 0.000 0.280 88 Y C 1.990 177.812 175.900 -0.130 0.000 1.193 88 Y CA 2.788 60.807 58.100 -0.134 0.000 1.157 88 Y CB -0.048 38.343 38.460 -0.114 0.000 0.966 88 Y HN 0.540 nan 8.280 nan 0.000 0.511 89 N N 0.030 118.667 118.700 -0.105 0.000 2.519 89 N HA -0.160 4.592 4.740 0.021 0.000 0.186 89 N C 0.971 176.390 175.510 -0.153 0.000 1.062 89 N CA 1.424 54.408 53.050 -0.111 0.000 0.910 89 N CB -0.304 38.174 38.487 -0.014 0.000 0.958 89 N HN 0.338 nan 8.380 nan 0.000 0.445 90 K N -0.045 120.259 120.400 -0.160 0.000 2.373 90 K HA 0.367 4.699 4.320 0.021 0.000 0.202 90 K C 1.493 177.988 176.600 -0.175 0.000 1.025 90 K CA -0.170 56.036 56.287 -0.135 0.000 1.115 90 K CB 0.375 32.828 32.500 -0.078 0.000 0.858 90 K HN 0.049 nan 8.250 nan 0.000 0.525 91 L N 1.163 122.212 121.223 -0.290 0.000 2.353 91 L HA -0.167 4.186 4.340 0.021 0.000 0.220 91 L C 1.512 178.245 176.870 -0.227 0.000 1.133 91 L CA 1.252 55.909 54.840 -0.306 0.000 0.798 91 L CB -0.573 41.169 42.059 -0.527 0.000 0.922 91 L HN 0.432 nan 8.230 nan 0.000 0.445 92 N N 0.801 119.377 118.700 -0.207 0.000 2.515 92 N HA -0.116 4.636 4.740 0.021 0.000 0.185 92 N C 0.847 176.304 175.510 -0.089 0.000 1.109 92 N CA -0.226 52.742 53.050 -0.136 0.000 0.903 92 N CB -0.014 38.400 38.487 -0.120 0.000 0.969 92 N HN 0.283 nan 8.380 nan 0.000 0.450 93 K N 1.679 122.029 120.400 -0.084 0.000 2.436 93 K HA 0.046 4.378 4.320 0.021 0.000 0.275 93 K C -0.759 175.817 176.600 -0.041 0.000 0.999 93 K CA -0.069 56.186 56.287 -0.052 0.000 0.980 93 K CB 0.807 33.281 32.500 -0.044 0.000 0.919 93 K HN -0.012 nan 8.250 nan 0.000 0.484 94 K N 2.085 122.472 120.400 -0.021 0.000 2.156 94 K HA 0.425 4.758 4.320 0.021 0.000 0.254 94 K C -1.044 175.561 176.600 0.007 0.000 0.950 94 K CA -1.029 55.254 56.287 -0.008 0.000 0.849 94 K CB 1.991 34.500 32.500 0.014 0.000 1.100 94 K HN 0.571 nan 8.250 nan 0.000 0.434 95 V N -0.514 119.405 119.914 0.008 0.000 2.823 95 V HA 0.440 4.573 4.120 0.021 0.000 0.312 95 V C -1.012 175.121 176.094 0.065 0.000 1.072 95 V CA -0.851 61.468 62.300 0.032 0.000 0.937 95 V CB 1.621 33.448 31.823 0.007 0.000 1.013 95 V HN 0.849 nan 8.190 nan 0.000 0.430 96 H N 4.095 123.164 119.070 -0.001 0.000 2.525 96 H HA 0.660 5.230 4.556 0.023 0.000 0.339 96 H C -0.544 174.791 175.328 0.012 0.000 1.109 96 H CA -0.565 55.490 56.048 0.013 0.000 1.352 96 H CB 1.177 30.948 29.762 0.014 0.000 1.461 96 H HN 0.712 nan 8.280 nan 0.000 0.533 97 I N 5.004 125.259 120.570 -0.526 0.000 2.362 97 I HA 0.176 4.358 4.170 0.021 0.000 0.289 97 I C -0.219 175.657 176.117 -0.403 0.000 0.994 97 I CA -0.812 60.292 61.300 -0.326 0.000 1.158 97 I CB 0.568 38.474 38.000 -0.157 0.000 1.315 97 I HN 0.720 nan 8.210 nan 0.000 0.451 98 N N 5.451 124.070 118.700 -0.134 0.000 2.531 98 N HA 0.324 5.076 4.740 0.021 0.000 0.290 98 N C 0.506 176.012 175.510 -0.008 0.000 1.257 98 N CA -0.785 52.251 53.050 -0.023 0.000 0.863 98 N CB 1.135 39.677 38.487 0.091 0.000 1.320 98 N HN 0.153 nan 8.380 nan 0.000 0.538 99 K N -0.404 120.004 120.400 0.012 0.000 2.113 99 K HA -0.135 4.198 4.320 0.021 0.000 0.208 99 K C 0.126 176.734 176.600 0.013 0.000 1.047 99 K CA 1.460 57.754 56.287 0.012 0.000 0.928 99 K CB -0.412 32.099 32.500 0.018 0.000 0.716 99 K HN 0.608 nan 8.250 nan 0.000 0.446 100 D N 0.743 121.154 120.400 0.020 0.000 2.310 100 D HA -0.113 4.540 4.640 0.021 0.000 0.212 100 D C 1.215 177.524 176.300 0.015 0.000 0.965 100 D CA 0.703 54.714 54.000 0.019 0.000 0.879 100 D CB -0.050 40.764 40.800 0.024 0.000 0.921 100 D HN 0.228 nan 8.370 nan 0.000 0.510 101 D N 0.464 120.870 120.400 0.009 0.000 2.224 101 D HA -0.050 4.602 4.640 0.021 0.000 0.205 101 D C 0.943 177.245 176.300 0.003 0.000 0.965 101 D CA 0.230 54.232 54.000 0.003 0.000 0.852 101 D CB 0.424 41.217 40.800 -0.013 0.000 0.947 101 D HN 0.183 nan 8.370 nan 0.000 0.494 102 I N 2.517 123.089 120.570 0.003 0.000 2.598 102 I HA 0.010 4.192 4.170 0.021 0.000 0.284 102 I C 0.766 176.890 176.117 0.013 0.000 1.140 102 I CA -0.278 61.025 61.300 0.005 0.000 1.420 102 I CB -0.035 37.968 38.000 0.005 0.000 1.387 102 I HN -0.248 nan 8.210 nan 0.000 0.553 103 V N 3.158 123.082 119.914 0.016 0.000 2.960 103 V HA 0.916 5.048 4.120 0.021 0.000 0.315 103 V C 0.399 176.518 176.094 0.042 0.000 1.087 103 V CA -1.224 61.094 62.300 0.030 0.000 0.982 103 V CB 1.348 33.191 31.823 0.034 0.000 1.039 103 V HN 0.890 nan 8.190 nan 0.000 0.437 104 A N 1.860 124.716 122.820 0.060 0.000 2.583 104 A HA 0.329 4.662 4.320 0.021 0.000 0.231 104 A C 0.192 177.866 177.584 0.150 0.000 1.065 104 A CA 0.632 52.726 52.037 0.094 0.000 0.760 104 A CB -0.901 18.153 19.000 0.090 0.000 1.001 104 A HN 2.063 nan 8.150 nan 0.000 0.509 105 Y N 0.627 120.945 120.300 0.030 0.000 2.983 105 Y HA -0.212 4.346 4.550 0.012 0.000 0.185 105 Y C 0.296 176.221 175.900 0.042 0.000 1.476 105 Y CA 0.838 58.960 58.100 0.037 0.000 0.866 105 Y CB -1.606 36.880 38.460 0.043 0.000 1.331 105 Y HN 0.609 nan 8.280 nan 0.000 0.403 106 S N 3.555 119.109 115.700 -0.244 0.000 2.062 106 S HA 0.253 4.735 4.470 0.021 0.000 0.163 106 S C -1.368 173.064 174.600 -0.280 0.000 1.612 106 S CA -0.486 57.574 58.200 -0.234 0.000 1.251 106 S CB 1.072 64.221 63.200 -0.084 0.000 1.174 106 S HN 0.273 nan 8.310 nan 0.000 0.428 107 P HA -0.126 nan 4.420 nan 0.000 0.217 107 P C 1.148 178.310 177.300 -0.230 0.000 1.151 107 P CA 1.168 64.051 63.100 -0.362 0.000 0.849 107 P CB 0.087 31.526 31.700 -0.436 0.000 0.787 108 I N -1.835 118.605 120.570 -0.218 0.000 2.364 108 I HA -0.071 4.112 4.170 0.021 0.000 0.241 108 I C 2.355 178.494 176.117 0.037 0.000 1.082 108 I CA 0.777 62.001 61.300 -0.128 0.000 1.401 108 I CB -1.390 36.503 38.000 -0.177 0.000 1.126 108 I HN -0.098 nan 8.210 nan 0.000 0.429 109 L N 1.682 122.912 121.223 0.012 0.000 2.127 109 L HA -0.205 4.147 4.340 0.021 0.000 0.211 109 L C 2.616 179.547 176.870 0.100 0.000 1.089 109 L CA 1.882 56.768 54.840 0.077 0.000 0.757 109 L CB -1.126 40.913 42.059 -0.034 0.000 0.899 109 L HN 0.489 nan 8.230 nan 0.000 0.434 110 E N -0.181 120.029 120.200 0.016 0.000 2.219 110 E HA -0.272 4.090 4.350 0.021 0.000 0.198 110 E C 1.554 178.155 176.600 0.002 0.000 0.998 110 E CA 1.319 57.720 56.400 0.001 0.000 0.818 110 E CB -0.202 29.483 29.700 -0.024 0.000 0.741 110 E HN 0.193 nan 8.360 nan 0.000 0.477 111 K N -0.131 120.267 120.400 -0.003 0.000 2.486 111 K HA 0.029 4.362 4.320 0.021 0.000 0.194 111 K C 0.556 177.052 176.600 -0.173 0.000 1.033 111 K CA 0.559 56.784 56.287 -0.103 0.000 1.004 111 K CB -0.095 32.293 32.500 -0.187 0.000 0.798 111 K HN 0.314 nan 8.250 nan 0.000 0.495 112 Y N -0.191 120.063 120.300 -0.076 0.000 2.466 112 Y HA 0.100 4.661 4.550 0.018 0.000 0.272 112 Y C 0.151 175.988 175.900 -0.105 0.000 1.169 112 Y CA -0.540 57.509 58.100 -0.085 0.000 1.285 112 Y CB 0.321 38.727 38.460 -0.090 0.000 1.078 112 Y HN -0.338 nan 8.280 nan 0.000 0.523 113 V N 1.094 121.019 119.914 0.018 0.000 2.625 113 V HA -0.013 4.119 4.120 0.021 0.000 0.305 113 V C 1.371 177.441 176.094 -0.039 0.000 1.055 113 V CA 1.479 63.765 62.300 -0.023 0.000 1.209 113 V CB -0.312 31.502 31.823 -0.014 0.000 0.877 113 V HN 0.726 nan 8.190 nan 0.000 0.489 114 G N 3.782 112.534 108.800 -0.079 0.000 2.155 114 G HA2 -0.263 3.710 3.960 0.021 0.000 0.257 114 G HA3 -0.263 3.710 3.960 0.021 0.000 0.257 114 G C 0.091 175.010 174.900 0.032 0.000 0.983 114 G CA 0.783 45.886 45.100 0.004 0.000 0.676 114 G HN 0.708 nan 8.290 nan 0.000 0.528 115 K N -0.324 120.028 120.400 -0.081 0.000 2.331 115 K HA 0.650 4.982 4.320 0.021 0.000 0.238 115 K C -1.185 175.428 176.600 0.022 0.000 1.058 115 K CA -1.102 55.210 56.287 0.041 0.000 0.871 115 K CB 1.227 33.767 32.500 0.068 0.000 1.292 115 K HN 0.012 nan 8.250 nan 0.000 0.470 116 D N 0.944 121.433 120.400 0.148 0.000 2.192 116 D HA 0.402 5.055 4.640 0.021 0.000 0.246 116 D C -0.718 175.657 176.300 0.125 0.000 1.042 116 D CA -0.324 53.751 54.000 0.125 0.000 0.847 116 D CB 1.669 42.548 40.800 0.131 0.000 1.186 116 D HN 0.345 nan 8.370 nan 0.000 0.461 117 I N 0.314 120.878 120.570 -0.009 0.000 2.892 117 I HA 0.341 4.524 4.170 0.021 0.000 0.306 117 I C -0.039 176.024 176.117 -0.089 0.000 1.078 117 I CA -0.577 60.642 61.300 -0.135 0.000 1.032 117 I CB 2.093 39.749 38.000 -0.572 0.000 1.229 117 I HN 0.377 nan 8.210 nan 0.000 0.435 118 T N 3.056 117.559 114.554 -0.084 0.000 2.899 118 T HA 0.337 4.700 4.350 0.021 0.000 0.284 118 T C 1.217 175.873 174.700 -0.073 0.000 1.004 118 T CA -0.716 61.345 62.100 -0.065 0.000 1.043 118 T CB 1.360 70.197 68.868 -0.052 0.000 1.013 118 T HN 0.578 nan 8.240 nan 0.000 0.518 119 L N 0.551 121.735 121.223 -0.065 0.000 2.083 119 L HA -0.047 4.306 4.340 0.021 0.000 0.209 119 L C 2.940 179.801 176.870 -0.014 0.000 1.083 119 L CA 1.557 56.371 54.840 -0.044 0.000 0.752 119 L CB -0.513 41.512 42.059 -0.057 0.000 0.899 119 L HN 0.865 nan 8.230 nan 0.000 0.433 120 K N 0.432 120.797 120.400 -0.059 0.000 2.057 120 K HA -0.184 4.148 4.320 0.021 0.000 0.207 120 K C 2.086 178.771 176.600 0.141 0.000 1.049 120 K CA 1.409 57.698 56.287 0.002 0.000 0.931 120 K CB -0.036 32.368 32.500 -0.160 0.000 0.714 120 K HN 0.250 nan 8.250 nan 0.000 0.440 121 A N 1.285 124.131 122.820 0.043 0.000 1.930 121 A HA -0.068 4.265 4.320 0.021 0.000 0.217 121 A C 2.097 179.684 177.584 0.005 0.000 1.175 121 A CA 0.985 53.042 52.037 0.033 0.000 0.627 121 A CB -0.492 18.486 19.000 -0.036 0.000 0.815 121 A HN 0.320 nan 8.150 nan 0.000 0.443 122 L N -0.723 120.481 121.223 -0.031 0.000 2.083 122 L HA -0.200 4.153 4.340 0.021 0.000 0.209 122 L C 2.444 179.345 176.870 0.052 0.000 1.083 122 L CA 1.299 56.123 54.840 -0.027 0.000 0.752 122 L CB -0.518 41.525 42.059 -0.027 0.000 0.899 122 L HN 0.382 nan 8.230 nan 0.000 0.433 123 I N -0.281 120.361 120.570 0.120 0.000 2.179 123 I HA -0.280 3.903 4.170 0.021 0.000 0.242 123 I C 2.450 178.627 176.117 0.099 0.000 1.088 123 I CA 1.328 62.718 61.300 0.150 0.000 1.357 123 I CB -0.265 37.906 38.000 0.285 0.000 1.051 123 I HN 0.243 nan 8.210 nan 0.000 0.409 124 E N 0.932 121.211 120.200 0.133 0.000 2.058 124 E HA -0.263 4.100 4.350 0.021 0.000 0.194 124 E C 2.356 179.049 176.600 0.155 0.000 0.997 124 E CA 1.465 57.933 56.400 0.113 0.000 0.801 124 E CB -0.319 29.482 29.700 0.167 0.000 0.746 124 E HN 0.545 nan 8.360 nan 0.000 0.450 125 A N 0.974 123.881 122.820 0.146 0.000 1.902 125 A HA -0.214 4.119 4.320 0.021 0.000 0.217 125 A C 2.279 179.961 177.584 0.165 0.000 1.181 125 A CA 1.838 53.982 52.037 0.178 0.000 0.623 125 A CB -0.624 18.398 19.000 0.036 0.000 0.818 125 A HN 0.228 nan 8.150 nan 0.000 0.443 126 S N -1.116 114.643 115.700 0.098 0.000 2.345 126 S HA -0.139 4.343 4.470 0.021 0.000 0.220 126 S C 2.098 176.751 174.600 0.087 0.000 1.031 126 S CA 1.831 60.083 58.200 0.087 0.000 0.996 126 S CB -0.339 62.903 63.200 0.071 0.000 0.882 126 S HN 0.407 nan 8.310 nan 0.000 0.445 127 M N 0.735 120.371 119.600 0.060 0.000 2.193 127 M HA 0.044 4.536 4.480 0.021 0.000 0.265 127 M C 2.217 178.514 176.300 -0.004 0.000 1.071 127 M CA 1.373 56.688 55.300 0.026 0.000 1.140 127 M CB -2.003 30.585 32.600 -0.019 0.000 1.369 127 M HN 0.310 nan 8.290 nan 0.000 0.423 128 T N -1.057 113.482 114.554 -0.026 0.000 3.009 128 T HA -0.017 4.345 4.350 0.021 0.000 0.258 128 T C 1.092 175.587 174.700 -0.342 0.000 1.063 128 T CA 0.926 62.904 62.100 -0.204 0.000 1.139 128 T CB -0.067 68.621 68.868 -0.300 0.000 0.890 128 T HN 0.296 nan 8.240 nan 0.000 0.471 129 Y N 0.401 120.727 120.300 0.044 0.000 2.481 129 Y HA 0.461 5.022 4.550 0.018 0.000 0.247 129 Y C 1.324 177.282 175.900 0.097 0.000 1.151 129 Y CA -0.631 57.505 58.100 0.059 0.000 1.238 129 Y CB 0.385 38.847 38.460 0.005 0.000 1.179 129 Y HN 0.013 nan 8.280 nan 0.000 0.524 130 S N 1.690 117.500 115.700 0.183 0.000 3.614 130 S HA -0.227 4.256 4.470 0.021 0.000 0.360 130 S C -0.121 174.582 174.600 0.171 0.000 1.023 130 S CA 0.562 58.866 58.200 0.174 0.000 1.114 130 S CB -1.285 62.036 63.200 0.201 0.000 0.907 130 S HN 0.582 nan 8.310 nan 0.000 0.470 131 D N 0.821 121.282 120.400 0.103 0.000 2.417 131 D HA 0.119 4.772 4.640 0.021 0.000 0.250 131 D C 1.365 177.685 176.300 0.034 0.000 1.166 131 D CA -0.177 53.824 54.000 0.003 0.000 0.881 131 D CB 0.398 41.174 40.800 -0.039 0.000 1.164 131 D HN 0.408 nan 8.370 nan 0.000 0.467 132 N N 2.403 121.125 118.700 0.037 0.000 2.106 132 N HA -0.122 4.631 4.740 0.021 0.000 0.188 132 N C 1.534 177.065 175.510 0.034 0.000 1.029 132 N CA 1.122 54.209 53.050 0.062 0.000 0.848 132 N CB -0.216 38.330 38.487 0.098 0.000 1.007 132 N HN 0.457 nan 8.380 nan 0.000 0.423 133 T N 1.361 115.920 114.554 0.008 0.000 2.746 133 T HA -0.048 4.315 4.350 0.021 0.000 0.267 133 T C 1.986 176.682 174.700 -0.007 0.000 1.039 133 T CA 1.312 63.410 62.100 -0.002 0.000 1.142 133 T CB -0.265 68.591 68.868 -0.020 0.000 0.866 133 T HN 0.331 nan 8.240 nan 0.000 0.444 134 A N 1.845 124.657 122.820 -0.014 0.000 1.902 134 A HA -0.153 4.179 4.320 0.021 0.000 0.217 134 A C 2.152 179.744 177.584 0.015 0.000 1.181 134 A CA 2.077 54.104 52.037 -0.016 0.000 0.623 134 A CB -0.865 18.123 19.000 -0.019 0.000 0.818 134 A HN 0.532 nan 8.150 nan 0.000 0.443 135 N N 0.333 119.055 118.700 0.036 0.000 2.084 135 N HA -0.163 4.590 4.740 0.021 0.000 0.190 135 N C 1.498 177.037 175.510 0.048 0.000 1.030 135 N CA 2.168 55.251 53.050 0.055 0.000 0.849 135 N CB -0.576 37.956 38.487 0.073 0.000 1.012 135 N HN 0.680 nan 8.380 nan 0.000 0.423 136 N N -0.370 118.353 118.700 0.039 0.000 2.104 136 N HA -0.120 4.633 4.740 0.021 0.000 0.190 136 N C 1.414 176.939 175.510 0.025 0.000 1.024 136 N CA 0.801 53.872 53.050 0.035 0.000 0.853 136 N CB -0.016 38.489 38.487 0.031 0.000 1.008 136 N HN 0.272 nan 8.380 nan 0.000 0.424 137 K N 0.977 121.384 120.400 0.012 0.000 2.097 137 K HA -0.055 4.278 4.320 0.021 0.000 0.205 137 K C 2.041 178.650 176.600 0.015 0.000 1.050 137 K CA 0.730 57.020 56.287 0.005 0.000 0.938 137 K CB -0.153 32.337 32.500 -0.017 0.000 0.718 137 K HN 0.214 nan 8.250 nan 0.000 0.442 138 I N 1.138 121.722 120.570 0.023 0.000 2.127 138 I HA -0.332 3.850 4.170 0.021 0.000 0.241 138 I C 2.301 178.441 176.117 0.038 0.000 1.075 138 I CA 1.365 62.685 61.300 0.034 0.000 1.334 138 I CB -0.274 37.755 38.000 0.049 0.000 1.040 138 I HN 0.100 nan 8.210 nan 0.000 0.405 139 I N 0.676 121.272 120.570 0.044 0.000 2.151 139 I HA -0.343 3.840 4.170 0.021 0.000 0.243 139 I C 2.530 178.669 176.117 0.036 0.000 1.080 139 I CA 1.459 62.787 61.300 0.046 0.000 1.339 139 I CB -0.465 37.567 38.000 0.053 0.000 1.039 139 I HN 0.220 nan 8.210 nan 0.000 0.409 140 K N 0.248 120.666 120.400 0.031 0.000 2.063 140 K HA -0.242 4.091 4.320 0.021 0.000 0.208 140 K C 1.995 178.609 176.600 0.023 0.000 1.048 140 K CA 1.419 57.722 56.287 0.026 0.000 0.928 140 K CB -0.432 32.082 32.500 0.022 0.000 0.713 140 K HN 0.196 nan 8.250 nan 0.000 0.442 141 E N 1.153 121.366 120.200 0.022 0.000 2.204 141 E HA -0.042 4.320 4.350 0.021 0.000 0.195 141 E C 1.801 178.413 176.600 0.020 0.000 0.990 141 E CA 0.697 57.108 56.400 0.018 0.000 0.821 141 E CB -0.137 29.572 29.700 0.016 0.000 0.750 141 E HN 0.289 nan 8.360 nan 0.000 0.477 142 I N -1.683 118.902 120.570 0.025 0.000 2.584 142 I HA 0.017 4.200 4.170 0.021 0.000 0.255 142 I C 1.216 177.348 176.117 0.024 0.000 1.145 142 I CA 0.908 62.224 61.300 0.027 0.000 1.462 142 I CB 0.317 38.338 38.000 0.034 0.000 1.102 142 I HN 0.335 nan 8.210 nan 0.000 0.433 143 G N 0.500 109.315 108.800 0.024 0.000 2.148 143 G HA2 0.118 4.090 3.960 0.021 0.000 0.120 143 G HA3 0.118 4.090 3.960 0.021 0.000 0.120 143 G C 0.461 175.375 174.900 0.025 0.000 1.034 143 G CA -0.402 44.711 45.100 0.022 0.000 0.710 143 G HN 0.855 nan 8.290 nan 0.000 0.495 144 G N -0.939 107.879 108.800 0.029 0.000 2.661 144 G HA2 0.091 4.064 3.960 0.021 0.000 0.685 144 G HA3 0.091 4.064 3.960 0.021 0.000 0.685 144 G C 0.663 175.586 174.900 0.038 0.000 1.298 144 G CA -0.242 44.877 45.100 0.032 0.000 0.855 144 G HN 0.764 nan 8.290 nan 0.000 0.560 145 I N 1.008 121.604 120.570 0.043 0.000 2.335 145 I HA -0.182 4.001 4.170 0.021 0.000 0.251 145 I C 2.853 178.997 176.117 0.046 0.000 1.129 145 I CA 2.750 64.082 61.300 0.052 0.000 1.402 145 I CB -0.991 37.045 38.000 0.059 0.000 1.069 145 I HN 0.830 nan 8.210 nan 0.000 0.424 146 K N 1.234 121.656 120.400 0.037 0.000 2.020 146 K HA -0.199 4.134 4.320 0.021 0.000 0.212 146 K C 1.893 178.510 176.600 0.028 0.000 1.050 146 K CA 1.360 57.665 56.287 0.031 0.000 0.929 146 K CB -0.500 32.015 32.500 0.025 0.000 0.714 146 K HN 0.170 nan 8.250 nan 0.000 0.443 147 K N 0.988 121.404 120.400 0.027 0.000 2.097 147 K HA -0.056 4.276 4.320 0.021 0.000 0.206 147 K C 2.311 178.927 176.600 0.026 0.000 1.049 147 K CA 1.381 57.683 56.287 0.024 0.000 0.933 147 K CB -0.484 32.029 32.500 0.023 0.000 0.717 147 K HN 0.084 nan 8.250 nan 0.000 0.442 148 V N 2.315 122.249 119.914 0.034 0.000 2.343 148 V HA -0.216 3.916 4.120 0.021 0.000 0.247 148 V C 2.353 178.465 176.094 0.030 0.000 1.051 148 V CA 1.612 63.933 62.300 0.036 0.000 1.036 148 V CB -0.452 31.404 31.823 0.054 0.000 0.654 148 V HN 0.306 nan 8.190 nan 0.000 0.451 149 K N -0.280 120.142 120.400 0.036 0.000 2.103 149 K HA -0.279 4.053 4.320 0.021 0.000 0.207 149 K C 2.280 178.892 176.600 0.020 0.000 1.048 149 K CA 1.930 58.236 56.287 0.032 0.000 0.930 149 K CB -0.152 32.370 32.500 0.038 0.000 0.716 149 K HN 0.558 nan 8.250 nan 0.000 0.444 150 Q N 0.782 120.593 119.800 0.018 0.000 2.016 150 Q HA -0.202 4.151 4.340 0.021 0.000 0.200 150 Q C 2.184 178.188 176.000 0.007 0.000 0.978 150 Q CA 1.466 57.276 55.803 0.012 0.000 0.833 150 Q CB -0.005 28.741 28.738 0.013 0.000 0.895 150 Q HN 0.032 nan 8.270 nan 0.000 0.427 151 R N 0.208 120.713 120.500 0.008 0.000 2.105 151 R HA -0.097 4.255 4.340 0.021 0.000 0.239 151 R C 2.163 178.458 176.300 -0.008 0.000 1.135 151 R CA 1.378 57.479 56.100 0.001 0.000 0.967 151 R CB -0.478 29.824 30.300 0.004 0.000 0.861 151 R HN 0.360 nan 8.270 nan 0.000 0.442 152 L N 0.064 121.282 121.223 -0.009 0.000 1.989 152 L HA -0.217 4.135 4.340 0.021 0.000 0.211 152 L C 2.390 179.249 176.870 -0.019 0.000 1.071 152 L CA 1.851 56.677 54.840 -0.024 0.000 0.749 152 L CB -0.453 41.592 42.059 -0.024 0.000 0.890 152 L HN 0.175 nan 8.230 nan 0.000 0.431 153 K N 0.040 120.435 120.400 -0.007 0.000 2.044 153 K HA -0.215 4.117 4.320 0.021 0.000 0.210 153 K C 1.968 178.564 176.600 -0.007 0.000 1.049 153 K CA 1.743 58.027 56.287 -0.005 0.000 0.927 153 K CB -0.128 32.373 32.500 0.002 0.000 0.713 153 K HN 0.369 nan 8.250 nan 0.000 0.443 154 E N 0.543 120.740 120.200 -0.006 0.000 2.130 154 E HA -0.227 4.136 4.350 0.021 0.000 0.196 154 E C 1.871 178.465 176.600 -0.010 0.000 0.998 154 E CA 1.095 57.491 56.400 -0.006 0.000 0.806 154 E CB -0.217 29.481 29.700 -0.004 0.000 0.738 154 E HN 0.323 nan 8.360 nan 0.000 0.459 155 L N -0.498 120.715 121.223 -0.017 0.000 2.478 155 L HA 0.042 4.395 4.340 0.021 0.000 0.223 155 L C 1.511 178.366 176.870 -0.025 0.000 1.140 155 L CA 0.616 55.442 54.840 -0.023 0.000 0.842 155 L CB -0.005 42.033 42.059 -0.036 0.000 0.953 155 L HN 0.378 nan 8.230 nan 0.000 0.452 156 G N -0.588 108.199 108.800 -0.022 0.000 2.168 156 G HA2 -0.222 3.751 3.960 0.021 0.000 0.197 156 G HA3 -0.222 3.751 3.960 0.021 0.000 0.197 156 G C -0.120 174.763 174.900 -0.028 0.000 0.997 156 G CA -0.134 44.953 45.100 -0.022 0.000 0.658 156 G HN 0.279 nan 8.290 nan 0.000 0.513 157 D N 0.498 120.879 120.400 -0.032 0.000 2.396 157 D HA 0.567 5.220 4.640 0.021 0.000 0.225 157 D C 0.927 177.217 176.300 -0.017 0.000 1.121 157 D CA -0.431 53.548 54.000 -0.035 0.000 0.853 157 D CB 0.776 41.541 40.800 -0.058 0.000 1.043 157 D HN 0.022 nan 8.370 nan 0.000 0.500 158 K N 2.721 123.115 120.400 -0.009 0.000 2.413 158 K HA 0.162 4.495 4.320 0.021 0.000 0.204 158 K C 1.140 177.748 176.600 0.014 0.000 1.041 158 K CA -0.086 56.203 56.287 0.003 0.000 1.082 158 K CB 0.805 33.306 32.500 0.002 0.000 0.871 158 K HN 0.223 nan 8.250 nan 0.000 0.535 159 V N 0.402 120.325 119.914 0.015 0.000 2.490 159 V HA 0.006 4.139 4.120 0.021 0.000 0.238 159 V C 0.543 176.673 176.094 0.059 0.000 1.056 159 V CA 0.704 63.026 62.300 0.037 0.000 1.075 159 V CB -0.216 31.630 31.823 0.040 0.000 0.746 159 V HN 0.097 nan 8.190 nan 0.000 0.479 160 T N 3.108 117.685 114.554 0.039 0.000 2.800 160 T HA -0.027 4.335 4.350 0.021 0.000 0.283 160 T C 0.112 174.852 174.700 0.066 0.000 0.999 160 T CA 0.725 62.830 62.100 0.008 0.000 1.176 160 T CB -0.415 68.393 68.868 -0.101 0.000 0.973 160 T HN 0.412 nan 8.240 nan 0.000 0.519 161 N N 4.927 123.742 118.700 0.191 0.000 2.626 161 N HA 0.353 5.106 4.740 0.021 0.000 0.242 161 N C -2.810 172.923 175.510 0.371 0.000 1.005 161 N CA -2.132 51.053 53.050 0.225 0.000 0.905 161 N CB 0.946 39.530 38.487 0.162 0.000 1.128 161 N HN 0.181 nan 8.380 nan 0.000 0.512 162 P HA -0.012 nan 4.420 nan 0.000 0.269 162 P C -0.825 176.597 177.300 0.202 0.000 1.215 162 P CA -0.306 63.003 63.100 0.349 0.000 0.780 162 P CB 0.894 32.727 31.700 0.222 0.000 0.898 163 V N 1.500 121.509 119.914 0.158 0.000 2.581 163 V HA 0.727 4.859 4.120 0.021 0.000 0.303 163 V C 0.534 176.673 176.094 0.075 0.000 1.041 163 V CA -0.356 61.992 62.300 0.080 0.000 0.907 163 V CB 1.350 33.192 31.823 0.032 0.000 0.994 163 V HN 0.674 nan 8.190 nan 0.000 0.442 170 N N -0.506 118.227 118.700 0.055 0.000 2.336 170 N HA 0.029 4.781 4.740 0.021 0.000 0.189 170 N C 0.107 175.675 175.510 0.096 0.000 1.113 170 N CA 0.039 53.120 53.050 0.051 0.000 0.858 170 N CB 0.044 38.564 38.487 0.054 0.000 0.970 170 N HN 0.314 nan 8.380 nan 0.000 0.471 171 Y N -0.058 120.251 120.300 0.015 0.000 2.334 171 Y HA 0.572 5.131 4.550 0.014 0.000 0.328 171 Y C -0.739 175.225 175.900 0.105 0.000 1.130 171 Y CA -0.980 57.150 58.100 0.051 0.000 1.163 171 Y CB 0.859 39.331 38.460 0.021 0.000 1.207 171 Y HN 0.336 nan 8.280 nan 0.000 0.471 172 Y N 3.031 123.092 120.300 -0.399 0.000 2.519 172 Y HA 0.535 5.096 4.550 0.018 0.000 0.336 172 Y C -1.492 174.292 175.900 -0.193 0.000 1.089 172 Y CA -0.651 57.325 58.100 -0.208 0.000 1.025 172 Y CB 1.803 40.180 38.460 -0.139 0.000 1.318 172 Y HN 0.501 nan 8.280 nan 0.000 0.452 173 S N 6.342 121.424 115.700 -1.029 0.000 2.626 173 S HA 0.392 4.874 4.470 0.021 0.000 0.275 173 S C -2.722 171.197 174.600 -1.134 0.000 1.175 173 S CA -1.250 56.461 58.200 -0.815 0.000 0.982 173 S CB 1.721 64.781 63.200 -0.233 0.000 1.093 173 S HN 0.501 nan 8.310 nan 0.000 0.472 174 P HA 0.017 nan 4.420 nan 0.000 0.231 174 P C 0.836 177.907 177.300 -0.383 0.000 1.158 174 P CA 0.614 63.312 63.100 -0.670 0.000 0.763 174 P CB 0.212 31.583 31.700 -0.549 0.000 0.805 175 K N -0.638 119.564 120.400 -0.331 0.000 2.007 175 K HA 0.047 4.379 4.320 0.021 0.000 0.206 175 K C 1.272 177.779 176.600 -0.154 0.000 1.047 175 K CA 0.802 56.978 56.287 -0.185 0.000 0.937 175 K CB -0.895 31.535 32.500 -0.117 0.000 0.718 175 K HN 0.032 nan 8.250 nan 0.000 0.438 176 S N -0.197 115.398 115.700 -0.175 0.000 2.669 176 S HA 0.223 4.706 4.470 0.021 0.000 0.270 176 S C 0.154 174.694 174.600 -0.101 0.000 1.225 176 S CA -0.499 57.634 58.200 -0.112 0.000 0.991 176 S CB 0.661 63.813 63.200 -0.081 0.000 0.987 176 S HN 0.160 nan 8.310 nan 0.000 0.552 177 K N 0.860 121.238 120.400 -0.037 0.000 2.387 177 K HA 0.274 4.607 4.320 0.021 0.000 0.203 177 K C -0.022 176.607 176.600 0.049 0.000 1.030 177 K CA -0.233 56.059 56.287 0.009 0.000 1.099 177 K CB 0.351 32.865 32.500 0.024 0.000 0.863 177 K HN 0.258 nan 8.250 nan 0.000 0.529 178 K N 2.046 122.462 120.400 0.025 0.000 2.355 178 K HA 0.014 4.347 4.320 0.021 0.000 0.270 178 K C 0.247 176.876 176.600 0.049 0.000 1.003 178 K CA 0.034 56.350 56.287 0.047 0.000 0.957 178 K CB 0.399 32.915 32.500 0.027 0.000 0.939 178 K HN 0.252 nan 8.250 nan 0.000 0.482 179 N N 1.180 119.903 118.700 0.039 0.000 2.727 179 N HA -0.210 4.542 4.740 0.021 0.000 0.249 179 N C -1.108 174.330 175.510 -0.119 0.000 1.048 179 N CA 0.945 53.882 53.050 -0.188 0.000 0.714 179 N CB -0.531 37.819 38.487 -0.228 0.000 0.959 179 N HN 0.773 nan 8.380 nan 0.000 0.544 180 T N -3.408 111.331 114.554 0.308 0.000 2.896 180 T HA 0.723 5.086 4.350 0.021 0.000 0.297 180 T C -0.457 174.538 174.700 0.491 0.000 1.108 180 T CA -0.349 61.989 62.100 0.397 0.000 1.004 180 T CB 2.611 71.609 68.868 0.217 0.000 1.159 180 T HN 0.152 nan 8.240 nan 0.000 0.499 181 S N 0.017 115.938 115.700 0.368 0.000 2.688 181 S HA 0.849 5.332 4.470 0.021 0.000 0.275 181 S C -0.927 173.904 174.600 0.386 0.000 1.175 181 S CA -0.291 58.079 58.200 0.282 0.000 0.818 181 S CB 1.418 64.754 63.200 0.228 0.000 1.157 181 S HN 1.425 nan 8.310 nan 0.000 0.482 182 T N 0.122 114.894 114.554 0.363 0.000 2.932 182 T HA 0.625 4.988 4.350 0.021 0.000 0.289 182 T C -2.303 172.587 174.700 0.316 0.000 1.039 182 T CA -1.868 60.465 62.100 0.389 0.000 1.024 182 T CB 1.231 70.216 68.868 0.195 0.000 1.090 182 T HN 0.308 nan 8.240 nan 0.000 0.496 183 P HA -0.160 nan 4.420 nan 0.000 0.216 183 P C 1.656 178.867 177.300 -0.149 0.000 1.157 183 P CA 1.962 64.924 63.100 -0.230 0.000 0.880 183 P CB -0.353 31.238 31.700 -0.183 0.000 0.791 184 A N -0.074 122.622 122.820 -0.206 0.000 1.858 184 A HA -0.103 4.230 4.320 0.021 0.000 0.216 184 A C 2.402 179.705 177.584 -0.469 0.000 1.190 184 A CA 2.449 54.110 52.037 -0.626 0.000 0.617 184 A CB -1.638 17.120 19.000 -0.405 0.000 0.827 184 A HN 0.209 nan 8.150 nan 0.000 0.443 185 A N -1.076 121.640 122.820 -0.175 0.000 1.849 185 A HA -0.137 4.196 4.320 0.021 0.000 0.217 185 A C 2.091 179.644 177.584 -0.052 0.000 1.202 185 A CA 1.813 53.800 52.037 -0.083 0.000 0.629 185 A CB -1.013 18.001 19.000 0.022 0.000 0.834 185 A HN 0.621 nan 8.150 nan 0.000 0.447 186 F N 0.946 120.848 119.950 -0.081 0.000 2.120 186 F HA -0.120 4.420 4.527 0.022 0.000 0.300 186 F C 2.436 178.186 175.800 -0.084 0.000 1.095 186 F CA 1.647 59.618 58.000 -0.050 0.000 1.249 186 F CB -0.622 38.436 39.000 0.097 0.000 0.995 186 F HN 0.240 nan 8.300 nan 0.000 0.480 187 G N -0.459 108.349 108.800 0.014 0.000 2.446 187 G HA2 -0.300 3.672 3.960 0.021 0.000 0.217 187 G HA3 -0.300 3.672 3.960 0.021 0.000 0.217 187 G C 1.693 176.588 174.900 -0.008 0.000 1.168 187 G CA 1.017 46.152 45.100 0.057 0.000 0.771 187 G HN 0.249 nan 8.290 nan 0.000 0.551 188 K N 0.003 120.315 120.400 -0.147 0.000 2.026 188 K HA -0.014 4.319 4.320 0.021 0.000 0.208 188 K C 2.811 179.361 176.600 -0.084 0.000 1.048 188 K CA 1.619 57.853 56.287 -0.088 0.000 0.929 188 K CB -0.630 31.794 32.500 -0.125 0.000 0.713 188 K HN 0.230 nan 8.250 nan 0.000 0.439 189 T N 1.354 115.816 114.554 -0.154 0.000 2.684 189 T HA -0.123 4.240 4.350 0.021 0.000 0.267 189 T C 1.710 176.309 174.700 -0.168 0.000 1.036 189 T CA 1.186 63.171 62.100 -0.192 0.000 1.148 189 T CB -0.274 68.410 68.868 -0.306 0.000 0.863 189 T HN 0.077 nan 8.240 nan 0.000 0.436 190 L N 1.176 122.275 121.223 -0.206 0.000 2.013 190 L HA -0.214 4.139 4.340 0.021 0.000 0.212 190 L C 2.685 179.651 176.870 0.161 0.000 1.073 190 L CA 1.538 56.356 54.840 -0.037 0.000 0.753 190 L CB -0.603 41.386 42.059 -0.118 0.000 0.890 190 L HN 0.284 nan 8.230 nan 0.000 0.432 191 N N 0.300 119.066 118.700 0.110 0.000 2.084 191 N HA -0.199 4.553 4.740 0.021 0.000 0.190 191 N C 1.750 177.307 175.510 0.078 0.000 1.030 191 N CA 1.635 54.770 53.050 0.141 0.000 0.849 191 N CB 0.013 38.558 38.487 0.097 0.000 1.012 191 N HN 0.184 nan 8.380 nan 0.000 0.423 192 K N -0.165 120.253 120.400 0.031 0.000 2.103 192 K HA -0.016 4.317 4.320 0.021 0.000 0.204 192 K C 2.004 178.606 176.600 0.003 0.000 1.052 192 K CA 0.572 56.864 56.287 0.008 0.000 0.945 192 K CB -0.085 32.408 32.500 -0.011 0.000 0.722 192 K HN 0.237 nan 8.250 nan 0.000 0.443 193 L N 0.437 121.660 121.223 0.000 0.000 2.023 193 L HA -0.119 4.234 4.340 0.021 0.000 0.205 193 L C 2.051 178.924 176.870 0.006 0.000 1.073 193 L CA 1.506 56.345 54.840 -0.002 0.000 0.745 193 L CB -0.026 42.019 42.059 -0.023 0.000 0.900 193 L HN 0.169 nan 8.230 nan 0.000 0.435 194 I N -1.885 118.699 120.570 0.024 0.000 3.393 194 I HA 0.046 4.229 4.170 0.021 0.000 0.250 194 I C 2.551 178.584 176.117 -0.140 0.000 1.122 194 I CA 0.713 61.974 61.300 -0.066 0.000 1.484 194 I CB -0.538 37.393 38.000 -0.114 0.000 1.468 194 I HN -0.004 nan 8.210 nan 0.000 0.461 195 A N 1.273 124.024 122.820 -0.115 0.000 1.892 195 A HA -0.198 4.134 4.320 0.021 0.000 0.218 195 A C 1.125 178.690 177.584 -0.031 0.000 1.188 195 A CA 2.250 54.236 52.037 -0.085 0.000 0.631 195 A CB -0.952 18.124 19.000 0.127 0.000 0.822 195 A HN 0.644 nan 8.150 nan 0.000 0.447 196 N N -1.234 117.467 118.700 0.002 0.000 2.610 196 N HA 0.418 5.171 4.740 0.021 0.000 0.307 196 N C 0.247 175.756 175.510 -0.001 0.000 1.813 196 N CA 0.069 53.119 53.050 0.000 0.000 0.901 196 N CB 1.208 39.703 38.487 0.013 0.000 1.354 196 N HN 0.428 nan 8.380 nan 0.000 0.491 197 G N 0.727 109.521 108.800 -0.010 0.000 2.695 197 G HA2 0.149 4.121 3.960 0.021 0.000 0.213 197 G HA3 0.149 4.121 3.960 0.021 0.000 0.213 197 G C 0.631 175.528 174.900 -0.006 0.000 1.406 197 G CA -0.345 44.752 45.100 -0.006 0.000 1.049 197 G HN 0.161 nan 8.290 nan 0.000 0.573 198 K N 0.248 120.647 120.400 -0.002 0.000 2.498 198 K HA 0.268 4.601 4.320 0.021 0.000 0.207 198 K C 0.355 176.957 176.600 0.004 0.000 1.033 198 K CA -0.298 55.989 56.287 0.001 0.000 1.138 198 K CB -0.245 32.256 32.500 0.003 0.000 0.860 198 K HN 0.292 nan 8.250 nan 0.000 0.490 199 L N 2.578 123.801 121.223 0.001 0.000 2.461 199 L HA 0.044 4.396 4.340 0.021 0.000 0.272 199 L C 0.899 177.770 176.870 0.002 0.000 1.197 199 L CA -0.243 54.602 54.840 0.008 0.000 0.836 199 L CB 0.449 42.512 42.059 0.006 0.000 1.105 199 L HN 0.192 nan 8.230 nan 0.000 0.477 200 S N 1.025 116.732 115.700 0.011 0.000 2.608 200 S HA 0.098 4.580 4.470 0.021 0.000 0.261 200 S C 0.727 175.315 174.600 -0.020 0.000 1.314 200 S CA -0.689 57.511 58.200 0.000 0.000 0.992 200 S CB 1.436 64.645 63.200 0.015 0.000 0.935 200 S HN 0.595 nan 8.310 nan 0.000 0.564 201 K N 0.839 121.216 120.400 -0.039 0.000 2.057 201 K HA -0.072 4.260 4.320 0.021 0.000 0.206 201 K C 1.752 178.294 176.600 -0.097 0.000 1.050 201 K CA 1.693 57.943 56.287 -0.062 0.000 0.935 201 K CB -0.595 31.867 32.500 -0.063 0.000 0.715 201 K HN 0.705 nan 8.250 nan 0.000 0.439 202 E N 0.365 120.482 120.200 -0.138 0.000 2.051 202 E HA -0.130 4.233 4.350 0.021 0.000 0.192 202 E C 1.762 178.239 176.600 -0.205 0.000 0.991 202 E CA 1.430 57.644 56.400 -0.310 0.000 0.799 202 E CB -0.342 29.067 29.700 -0.486 0.000 0.748 202 E HN 0.297 nan 8.360 nan 0.000 0.449 203 N N 0.397 119.096 118.700 -0.003 0.000 2.188 203 N HA -0.143 4.610 4.740 0.021 0.000 0.184 203 N C 1.591 177.188 175.510 0.146 0.000 1.018 203 N CA 1.185 54.335 53.050 0.165 0.000 0.858 203 N CB -0.171 38.416 38.487 0.167 0.000 0.989 203 N HN 0.133 nan 8.380 nan 0.000 0.426 204 K N 1.207 121.627 120.400 0.034 0.000 2.057 204 K HA -0.028 4.305 4.320 0.021 0.000 0.206 204 K C 1.779 178.362 176.600 -0.029 0.000 1.050 204 K CA 1.190 57.468 56.287 -0.016 0.000 0.935 204 K CB 0.111 32.577 32.500 -0.056 0.000 0.715 204 K HN -0.084 nan 8.250 nan 0.000 0.439 205 K N -0.064 120.316 120.400 -0.033 0.000 2.026 205 K HA -0.138 4.195 4.320 0.021 0.000 0.208 205 K C 1.847 178.461 176.600 0.023 0.000 1.048 205 K CA 1.733 57.993 56.287 -0.045 0.000 0.929 205 K CB -0.425 32.022 32.500 -0.089 0.000 0.713 205 K HN 0.149 nan 8.250 nan 0.000 0.439 206 F N 1.549 121.449 119.950 -0.083 0.000 2.043 206 F HA -0.269 4.271 4.527 0.021 0.000 0.297 206 F C 1.889 177.705 175.800 0.027 0.000 1.121 206 F CA 1.617 59.625 58.000 0.013 0.000 1.199 206 F CB -0.751 38.331 39.000 0.137 0.000 0.968 206 F HN 0.003 nan 8.300 nan 0.000 0.478 207 L N 0.344 121.457 121.223 -0.182 0.000 2.017 207 L HA -0.142 4.210 4.340 0.021 0.000 0.208 207 L C 2.231 179.002 176.870 -0.165 0.000 1.073 207 L CA 1.776 56.466 54.840 -0.249 0.000 0.745 207 L CB -0.944 41.084 42.059 -0.052 0.000 0.894 207 L HN 0.311 nan 8.230 nan 0.000 0.432 208 L N -0.313 120.846 121.223 -0.107 0.000 2.083 208 L HA -0.231 4.121 4.340 0.021 0.000 0.209 208 L C 2.303 179.130 176.870 -0.071 0.000 1.083 208 L CA 1.622 56.416 54.840 -0.077 0.000 0.752 208 L CB -0.705 41.299 42.059 -0.093 0.000 0.899 208 L HN 0.439 nan 8.230 nan 0.000 0.433 209 D N 0.170 120.513 120.400 -0.096 0.000 2.104 209 D HA -0.199 4.453 4.640 0.021 0.000 0.194 209 D C 2.185 178.432 176.300 -0.087 0.000 0.994 209 D CA 1.375 55.328 54.000 -0.078 0.000 0.830 209 D CB -0.018 40.753 40.800 -0.047 0.000 0.959 209 D HN 0.182 nan 8.370 nan 0.000 0.452 210 L N -0.456 120.673 121.223 -0.157 0.000 2.012 210 L HA -0.174 4.178 4.340 0.021 0.000 0.210 210 L C 2.764 179.587 176.870 -0.077 0.000 1.073 210 L CA 1.294 56.045 54.840 -0.147 0.000 0.748 210 L CB -0.538 41.367 42.059 -0.257 0.000 0.891 210 L HN 0.130 nan 8.230 nan 0.000 0.431 211 M N -0.903 118.671 119.600 -0.042 0.000 2.175 211 M HA -0.160 4.332 4.480 0.021 0.000 0.264 211 M C 2.321 178.640 176.300 0.031 0.000 1.063 211 M CA 1.564 56.877 55.300 0.022 0.000 1.119 211 M CB -0.410 32.243 32.600 0.088 0.000 1.377 211 M HN 0.197 nan 8.290 nan 0.000 0.415 212 L N 0.422 121.657 121.223 0.020 0.000 1.989 212 L HA -0.248 4.104 4.340 0.021 0.000 0.211 212 L C 1.732 178.603 176.870 0.001 0.000 1.071 212 L CA 1.144 55.995 54.840 0.018 0.000 0.749 212 L CB -0.651 41.404 42.059 -0.007 0.000 0.890 212 L HN 0.395 nan 8.230 nan 0.000 0.431 213 N N 0.395 119.084 118.700 -0.019 0.000 2.370 213 N HA -0.038 4.715 4.740 0.021 0.000 0.198 213 N C 0.061 175.546 175.510 -0.040 0.000 1.156 213 N CA 0.075 53.110 53.050 -0.025 0.000 0.839 213 N CB -0.538 37.933 38.487 -0.026 0.000 0.989 213 N HN 0.395 nan 8.380 nan 0.000 0.468 214 N N 1.216 119.892 118.700 -0.040 0.000 2.408 214 N HA 0.050 4.803 4.740 0.021 0.000 0.257 214 N C 0.957 176.440 175.510 -0.045 0.000 1.064 214 N CA -0.341 52.672 53.050 -0.062 0.000 0.952 214 N CB 0.819 39.272 38.487 -0.057 0.000 1.093 214 N HN -0.238 nan 8.380 nan 0.000 0.490 215 K N 1.782 122.146 120.400 -0.061 0.000 2.288 215 K HA -0.042 4.291 4.320 0.021 0.000 0.201 215 K C 0.977 177.559 176.600 -0.030 0.000 1.048 215 K CA 0.703 56.967 56.287 -0.038 0.000 0.956 215 K CB -0.104 32.374 32.500 -0.036 0.000 0.746 215 K HN 0.651 nan 8.250 nan 0.000 0.461 216 S N 0.478 116.155 115.700 -0.038 0.000 2.595 216 S HA -0.032 4.451 4.470 0.021 0.000 0.235 216 S C 1.691 176.284 174.600 -0.011 0.000 0.974 216 S CA 0.857 59.046 58.200 -0.019 0.000 0.942 216 S CB -0.061 63.131 63.200 -0.013 0.000 0.766 216 S HN 0.466 nan 8.310 nan 0.000 0.536 217 G N 0.755 109.549 108.800 -0.010 0.000 3.159 217 G HA2 0.094 4.067 3.960 0.021 0.000 0.232 217 G HA3 0.094 4.067 3.960 0.021 0.000 0.232 217 G C 0.625 175.521 174.900 -0.007 0.000 1.116 217 G CA -0.259 44.837 45.100 -0.005 0.000 0.767 217 G HN 0.280 nan 8.290 nan 0.000 0.547 218 D N 1.317 121.712 120.400 -0.007 0.000 2.239 218 D HA -0.150 4.503 4.640 0.021 0.000 0.202 218 D C 2.646 178.941 176.300 -0.008 0.000 0.993 218 D CA 1.826 55.823 54.000 -0.005 0.000 0.874 218 D CB 0.047 40.844 40.800 -0.004 0.000 0.922 218 D HN 0.501 nan 8.370 nan 0.000 0.464 219 T N -2.678 111.869 114.554 -0.012 0.000 3.081 219 T HA 0.169 4.531 4.350 0.021 0.000 0.250 219 T C 1.651 176.335 174.700 -0.027 0.000 1.100 219 T CA -0.049 62.041 62.100 -0.016 0.000 1.038 219 T CB 0.202 69.062 68.868 -0.014 0.000 0.962 219 T HN -0.001 nan 8.240 nan 0.000 0.516 220 L N -0.367 120.839 121.223 -0.028 0.000 2.630 220 L HA 0.506 4.859 4.340 0.021 0.000 0.170 220 L C 2.160 179.004 176.870 -0.044 0.000 1.724 220 L CA -0.766 54.050 54.840 -0.041 0.000 3.098 220 L CB -0.368 41.669 42.059 -0.036 0.000 2.970 220 L HN -0.087 nan 8.230 nan 0.000 0.834 221 I N 0.126 120.669 120.570 -0.044 0.000 2.194 221 I HA -0.327 3.856 4.170 0.021 0.000 0.246 221 I C 2.516 178.615 176.117 -0.031 0.000 1.093 221 I CA 1.643 62.916 61.300 -0.046 0.000 1.355 221 I CB -0.317 37.656 38.000 -0.046 0.000 1.046 221 I HN 0.421 nan 8.210 nan 0.000 0.413 222 K N 0.185 120.577 120.400 -0.013 0.000 2.113 222 K HA -0.273 4.060 4.320 0.021 0.000 0.208 222 K C 1.779 178.371 176.600 -0.012 0.000 1.047 222 K CA 2.026 58.313 56.287 0.000 0.000 0.928 222 K CB -0.268 32.238 32.500 0.010 0.000 0.716 222 K HN 0.260 nan 8.250 nan 0.000 0.446 223 D N -0.489 119.898 120.400 -0.021 0.000 2.178 223 D HA -0.089 4.564 4.640 0.021 0.000 0.202 223 D C 1.818 178.096 176.300 -0.037 0.000 0.974 223 D CA 1.290 55.275 54.000 -0.024 0.000 0.841 223 D CB -0.065 40.721 40.800 -0.024 0.000 0.953 223 D HN 0.268 nan 8.370 nan 0.000 0.478 224 G N -0.038 108.732 108.800 -0.051 0.000 2.426 224 G HA2 0.024 3.997 3.960 0.021 0.000 0.214 224 G HA3 0.024 3.997 3.960 0.021 0.000 0.214 224 G C 0.752 175.591 174.900 -0.101 0.000 1.156 224 G CA 0.701 45.760 45.100 -0.069 0.000 0.802 224 G HN 0.294 nan 8.290 nan 0.000 0.534 225 V N -1.400 118.444 119.914 -0.116 0.000 2.953 225 V HA 0.563 4.696 4.120 0.021 0.000 0.304 225 V C -2.454 173.501 176.094 -0.231 0.000 1.073 225 V CA -2.514 59.651 62.300 -0.226 0.000 1.064 225 V CB 1.047 32.740 31.823 -0.216 0.000 1.047 225 V HN -0.046 nan 8.190 nan 0.000 0.478 226 P HA 0.127 nan 4.420 nan 0.000 0.262 226 P C 0.531 177.797 177.300 -0.057 0.000 1.182 226 P CA -0.022 62.918 63.100 -0.266 0.000 0.761 226 P CB 0.327 31.770 31.700 -0.428 0.000 0.795 227 K N 1.935 122.344 120.400 0.015 0.000 2.362 227 K HA -0.174 4.159 4.320 0.021 0.000 0.202 227 K C 0.800 177.470 176.600 0.117 0.000 1.045 227 K CA 1.328 57.650 56.287 0.059 0.000 0.936 227 K CB -0.158 32.362 32.500 0.034 0.000 0.747 227 K HN 0.470 nan 8.250 nan 0.000 0.467 228 D N -0.649 119.865 120.400 0.191 0.000 2.277 228 D HA -0.051 4.601 4.640 0.021 0.000 0.208 228 D C 0.002 176.449 176.300 0.245 0.000 0.962 228 D CA 0.465 54.585 54.000 0.201 0.000 0.865 228 D CB 0.075 40.986 40.800 0.185 0.000 0.939 228 D HN 0.004 nan 8.370 nan 0.000 0.510 229 Y N 1.154 121.471 120.300 0.028 0.000 2.336 229 Y HA 0.215 4.777 4.550 0.021 0.000 0.331 229 Y C 1.084 177.017 175.900 0.056 0.000 1.211 229 Y CA -0.183 57.944 58.100 0.044 0.000 1.346 229 Y CB 0.600 39.078 38.460 0.030 0.000 1.271 229 Y HN -0.408 nan 8.280 nan 0.000 0.538 230 K N 2.212 122.723 120.400 0.185 0.000 2.206 230 K HA 0.603 4.936 4.320 0.021 0.000 0.264 230 K C -1.446 175.299 176.600 0.242 0.000 0.967 230 K CA -0.742 55.643 56.287 0.163 0.000 0.844 230 K CB 1.767 34.316 32.500 0.083 0.000 1.099 230 K HN 0.330 nan 8.250 nan 0.000 0.441 231 V N 2.096 122.118 119.914 0.179 0.000 2.443 231 V HA 0.365 4.498 4.120 0.021 0.000 0.293 231 V C -0.514 175.672 176.094 0.154 0.000 1.021 231 V CA -1.024 61.377 62.300 0.169 0.000 0.848 231 V CB 1.469 33.355 31.823 0.105 0.000 0.998 231 V HN 0.850 nan 8.190 nan 0.000 0.424 232 A N 4.599 127.547 122.820 0.214 0.000 2.280 232 A HA 0.733 5.065 4.320 0.021 0.000 0.320 232 A C -0.222 177.473 177.584 0.185 0.000 1.366 232 A CA -0.447 51.708 52.037 0.197 0.000 0.938 232 A CB 0.168 19.327 19.000 0.266 0.000 1.157 232 A HN 0.867 nan 8.150 nan 0.000 0.536 233 D N 1.467 121.933 120.400 0.110 0.000 2.497 233 D HA 0.637 5.289 4.640 0.021 0.000 0.243 233 D C -0.845 175.505 176.300 0.083 0.000 1.039 233 D CA -0.756 53.293 54.000 0.082 0.000 1.052 233 D CB 1.675 42.498 40.800 0.038 0.000 1.344 233 D HN 0.165 nan 8.370 nan 0.000 0.553 234 K N 0.336 120.785 120.400 0.082 0.000 2.613 234 K HA 0.343 4.675 4.320 0.021 0.000 0.248 234 K C -0.860 175.782 176.600 0.070 0.000 0.959 234 K CA -0.452 55.889 56.287 0.089 0.000 0.855 234 K CB 1.348 33.928 32.500 0.133 0.000 1.143 234 K HN 0.525 nan 8.250 nan 0.000 0.437 235 S N 1.459 117.187 115.700 0.045 0.000 2.645 235 S HA 0.874 5.356 4.470 0.021 0.000 0.266 235 S C 0.368 174.985 174.600 0.029 0.000 1.258 235 S CA -0.257 57.959 58.200 0.026 0.000 0.990 235 S CB 1.464 64.669 63.200 0.008 0.000 0.967 235 S HN 0.733 nan 8.310 nan 0.000 0.556 236 G N -0.712 108.088 108.800 0.000 0.000 2.692 236 G HA2 0.614 4.586 3.960 0.021 0.000 0.291 236 G HA3 0.614 4.586 3.960 0.021 0.000 0.291 236 G C -1.891 172.977 174.900 -0.054 0.000 1.423 236 G CA -0.679 44.405 45.100 -0.026 0.000 0.843 236 G HN 0.754 nan 8.290 nan 0.000 0.486 237 Q N -1.538 118.220 119.800 -0.070 0.000 2.776 237 Q HA 0.584 4.937 4.340 0.021 0.000 0.289 237 Q C -1.537 174.413 176.000 -0.084 0.000 0.912 237 Q CA -0.745 55.010 55.803 -0.079 0.000 0.789 237 Q CB 2.489 31.196 28.738 -0.051 0.000 1.498 237 Q HN 1.209 nan 8.270 nan 0.000 0.408 238 A N 1.350 124.120 122.820 -0.084 0.000 2.498 238 A HA 0.551 4.883 4.320 0.021 0.000 0.298 238 A C 0.253 177.808 177.584 -0.048 0.000 1.075 238 A CA -0.626 51.376 52.037 -0.059 0.000 0.714 238 A CB 0.772 19.733 19.000 -0.064 0.000 1.299 238 A HN 0.761 nan 8.150 nan 0.000 0.407 239 I N -0.355 120.191 120.570 -0.039 0.000 3.444 239 I HA 0.097 4.279 4.170 0.021 0.000 0.287 239 I C 0.372 176.438 176.117 -0.084 0.000 1.302 239 I CA 1.411 62.686 61.300 -0.042 0.000 1.368 239 I CB -1.471 36.529 38.000 -0.000 0.000 1.048 239 I HN 0.557 nan 8.210 nan 0.000 0.487 240 T N -2.837 111.655 114.554 -0.103 0.000 2.887 240 T HA 0.526 4.888 4.350 0.021 0.000 0.288 240 T C -0.168 174.567 174.700 0.058 0.000 1.021 240 T CA -0.356 61.662 62.100 -0.137 0.000 1.000 240 T CB 1.409 70.135 68.868 -0.238 0.000 1.034 240 T HN 0.266 nan 8.240 nan 0.000 0.467 241 Y N 0.296 120.606 120.300 0.017 0.000 4.409 241 Y HA -0.164 4.400 4.550 0.023 0.000 0.228 241 Y C 1.462 177.365 175.900 0.005 0.000 1.108 241 Y CA 0.972 59.102 58.100 0.050 0.000 1.955 241 Y CB -2.489 36.067 38.460 0.160 0.000 1.615 241 Y HN 1.741 nan 8.280 nan 0.000 0.665 242 A N -1.277 121.566 122.820 0.038 0.000 2.832 242 A HA -0.212 4.121 4.320 0.021 0.000 0.280 242 A C 0.742 178.333 177.584 0.012 0.000 1.464 242 A CA 0.947 52.998 52.037 0.023 0.000 0.804 242 A CB -1.770 17.258 19.000 0.047 0.000 1.020 242 A HN 0.702 nan 8.150 nan 0.000 0.563 243 S N -0.248 115.438 115.700 -0.025 0.000 2.429 243 S HA 0.455 4.938 4.470 0.021 0.000 0.292 243 S C 0.308 174.850 174.600 -0.097 0.000 1.183 243 S CA 0.126 58.261 58.200 -0.109 0.000 1.088 243 S CB 0.368 63.431 63.200 -0.229 0.000 1.018 243 S HN 0.658 nan 8.310 nan 0.000 0.511 244 R N 3.280 123.732 120.500 -0.080 0.000 2.502 244 R HA 0.415 4.768 4.340 0.021 0.000 0.298 244 R C -1.271 174.990 176.300 -0.065 0.000 1.018 244 R CA -0.397 55.662 56.100 -0.069 0.000 0.899 244 R CB 0.571 30.840 30.300 -0.053 0.000 1.181 244 R HN 0.672 nan 8.270 nan 0.000 0.444 245 N N 1.316 119.984 118.700 -0.053 0.000 2.405 245 N HA 0.541 5.294 4.740 0.021 0.000 0.285 245 N C -1.812 173.702 175.510 0.007 0.000 1.262 245 N CA -1.012 52.045 53.050 0.012 0.000 0.773 245 N CB 1.934 40.462 38.487 0.069 0.000 1.490 245 N HN 0.396 nan 8.380 nan 0.000 0.486 246 D N 0.314 120.723 120.400 0.015 0.000 2.753 246 D HA 0.487 5.140 4.640 0.021 0.000 0.224 246 D C -1.629 174.663 176.300 -0.012 0.000 1.213 246 D CA -0.549 53.451 54.000 -0.000 0.000 0.833 246 D CB 2.003 42.785 40.800 -0.030 0.000 1.607 246 D HN 0.316 nan 8.370 nan 0.000 0.463 247 V N -0.069 119.849 119.914 0.006 0.000 2.789 247 V HA 1.069 5.201 4.120 0.021 0.000 0.311 247 V C -0.908 175.147 176.094 -0.064 0.000 1.073 247 V CA -0.484 61.800 62.300 -0.027 0.000 0.921 247 V CB 1.019 32.906 31.823 0.107 0.000 1.009 247 V HN 0.825 nan 8.190 nan 0.000 0.426 248 A N 3.436 126.142 122.820 -0.190 0.000 2.593 248 A HA 0.930 5.262 4.320 0.021 0.000 0.290 248 A C -1.620 175.674 177.584 -0.483 0.000 1.126 248 A CA -0.593 51.325 52.037 -0.198 0.000 0.695 248 A CB 1.759 20.714 19.000 -0.076 0.000 1.290 248 A HN 0.948 nan 8.150 nan 0.000 0.414 249 F N 1.000 120.917 119.950 -0.055 0.000 2.347 249 F HA 0.497 5.036 4.527 0.020 0.000 0.366 249 F C -0.003 175.658 175.800 -0.231 0.000 1.107 249 F CA -0.515 57.372 58.000 -0.188 0.000 1.058 249 F CB 1.829 40.773 39.000 -0.094 0.000 1.236 249 F HN 0.238 nan 8.300 nan 0.000 0.456 250 V N 4.078 123.860 119.914 -0.220 0.000 2.394 250 V HA 0.292 4.425 4.120 0.021 0.000 0.282 250 V C -0.840 175.077 176.094 -0.295 0.000 1.031 250 V CA -0.993 61.242 62.300 -0.108 0.000 0.881 250 V CB 0.835 32.633 31.823 -0.042 0.000 0.982 250 V HN 0.460 nan 8.190 nan 0.000 0.451 251 Y N 6.192 126.469 120.300 -0.038 0.000 2.388 251 Y HA 0.471 5.033 4.550 0.020 0.000 0.328 251 Y C -2.189 173.520 175.900 -0.318 0.000 0.963 251 Y CA -2.802 55.221 58.100 -0.128 0.000 1.240 251 Y CB 1.437 39.852 38.460 -0.075 0.000 1.118 251 Y HN 0.497 nan 8.280 nan 0.000 0.484 252 P HA 0.019 nan 4.420 nan 0.000 0.273 252 P C -0.287 176.729 177.300 -0.474 0.000 1.250 252 P CA -0.667 61.905 63.100 -0.880 0.000 0.793 252 P CB 0.846 32.179 31.700 -0.611 0.000 1.011 253 K N 1.026 121.143 120.400 -0.472 0.000 2.453 253 K HA 0.123 4.456 4.320 0.021 0.000 0.280 253 K C 0.807 177.341 176.600 -0.109 0.000 1.045 253 K CA 0.880 57.063 56.287 -0.174 0.000 1.059 253 K CB -1.080 31.383 32.500 -0.061 0.000 0.901 253 K HN 0.826 nan 8.250 nan 0.000 0.475 254 G N 3.955 112.712 108.800 -0.072 0.000 2.172 254 G HA2 -0.288 3.684 3.960 0.021 0.000 0.244 254 G HA3 -0.288 3.684 3.960 0.021 0.000 0.244 254 G C -0.226 174.648 174.900 -0.044 0.000 0.743 254 G CA 0.895 45.968 45.100 -0.045 0.000 1.146 254 G HN 0.659 nan 8.290 nan 0.000 0.327 255 Q N 0.434 120.212 119.800 -0.037 0.000 2.380 255 Q HA 0.496 4.848 4.340 0.021 0.000 0.245 255 Q C 0.854 176.876 176.000 0.036 0.000 0.893 255 Q CA 0.079 55.871 55.803 -0.019 0.000 0.922 255 Q CB 0.644 29.351 28.738 -0.051 0.000 1.432 255 Q HN 0.831 nan 8.270 nan 0.000 0.434 256 S N 2.437 118.163 115.700 0.044 0.000 2.496 256 S HA 0.075 4.558 4.470 0.021 0.000 0.224 256 S C -0.126 174.577 174.600 0.172 0.000 0.996 256 S CA 0.454 58.706 58.200 0.086 0.000 0.927 256 S CB 0.105 63.322 63.200 0.029 0.000 0.774 256 S HN 0.592 nan 8.310 nan 0.000 0.524 257 E N 3.171 123.427 120.200 0.093 0.000 2.175 257 E HA 0.500 4.862 4.350 0.021 0.000 0.278 257 E C -2.629 173.902 176.600 -0.114 0.000 0.969 257 E CA -2.605 53.809 56.400 0.023 0.000 0.796 257 E CB 1.112 30.805 29.700 -0.012 0.000 1.104 257 E HN 0.296 nan 8.360 nan 0.000 0.395 258 P HA 0.223 nan 4.420 nan 0.000 0.276 258 P C -0.483 176.619 177.300 -0.330 0.000 1.252 258 P CA -0.387 62.378 63.100 -0.557 0.000 0.802 258 P CB 0.921 32.228 31.700 -0.656 0.000 1.035 259 I N 0.751 121.085 120.570 -0.393 0.000 2.339 259 I HA 0.199 4.382 4.170 0.021 0.000 0.290 259 I C 0.051 175.942 176.117 -0.377 0.000 0.994 259 I CA -1.070 59.965 61.300 -0.441 0.000 1.191 259 I CB 1.513 39.150 38.000 -0.604 0.000 1.343 259 I HN -0.028 nan 8.210 nan 0.000 0.458 260 V N 7.191 126.900 119.914 -0.342 0.000 2.488 260 V HA 0.276 4.409 4.120 0.021 0.000 0.277 260 V C -0.161 175.725 176.094 -0.347 0.000 1.046 260 V CA -0.437 61.637 62.300 -0.377 0.000 0.986 260 V CB 1.278 32.939 31.823 -0.271 0.000 0.989 260 V HN 0.449 nan 8.190 nan 0.000 0.475 261 L N 6.617 127.642 121.223 -0.329 0.000 2.385 261 L HA 0.792 5.145 4.340 0.021 0.000 0.273 261 L C -0.782 175.963 176.870 -0.208 0.000 0.990 261 L CA -0.084 54.612 54.840 -0.239 0.000 0.821 261 L CB 2.098 44.032 42.059 -0.209 0.000 1.279 261 L HN 0.407 nan 8.230 nan 0.000 0.412 262 V N 6.509 126.309 119.914 -0.191 0.000 2.483 262 V HA 0.571 4.704 4.120 0.021 0.000 0.297 262 V C -0.288 175.579 176.094 -0.378 0.000 1.027 262 V CA -0.330 61.792 62.300 -0.297 0.000 0.855 262 V CB 1.570 33.204 31.823 -0.315 0.000 0.995 262 V HN 0.659 nan 8.190 nan 0.000 0.424 263 I N 5.077 125.430 120.570 -0.361 0.000 2.533 263 I HA 0.590 4.772 4.170 0.021 0.000 0.290 263 I C -1.427 174.582 176.117 -0.179 0.000 1.056 263 I CA -0.373 60.761 61.300 -0.277 0.000 1.057 263 I CB 2.166 40.070 38.000 -0.160 0.000 1.240 263 I HN 0.340 nan 8.210 nan 0.000 0.423 264 F N 3.105 122.791 119.950 -0.440 0.000 2.539 264 F HA 0.590 5.131 4.527 0.023 0.000 0.318 264 F C 0.274 175.645 175.800 -0.714 0.000 1.135 264 F CA -1.219 56.372 58.000 -0.682 0.000 0.915 264 F CB 2.257 40.631 39.000 -1.043 0.000 1.176 264 F HN 0.379 nan 8.300 nan 0.000 0.440 265 T N 0.778 115.234 114.554 -0.163 0.000 2.900 265 T HA 0.827 5.190 4.350 0.021 0.000 0.295 265 T C -0.837 173.944 174.700 0.135 0.000 1.044 265 T CA -0.641 61.466 62.100 0.010 0.000 0.995 265 T CB 2.703 71.559 68.868 -0.020 0.000 1.072 265 T HN 0.643 nan 8.240 nan 0.000 0.473 266 N N 0.577 119.453 118.700 0.293 0.000 3.243 266 N HA 0.607 5.359 4.740 0.021 0.000 0.280 266 N C -1.579 174.109 175.510 0.296 0.000 1.545 266 N CA -1.008 52.184 53.050 0.236 0.000 0.854 266 N CB 1.388 39.968 38.487 0.156 0.000 1.612 266 N HN 0.757 nan 8.380 nan 0.000 0.577 267 K N -1.510 119.072 120.400 0.303 0.000 2.372 267 K HA 0.386 4.718 4.320 0.021 0.000 0.251 267 K C -0.511 176.330 176.600 0.402 0.000 1.055 267 K CA -0.711 55.743 56.287 0.278 0.000 0.879 267 K CB 1.283 33.874 32.500 0.152 0.000 1.384 267 K HN 0.436 nan 8.250 nan 0.000 0.465 268 D N 0.384 120.972 120.400 0.313 0.000 2.234 268 D HA -0.013 4.639 4.640 0.021 0.000 0.205 268 D C -0.273 176.209 176.300 0.303 0.000 0.962 268 D CA 1.102 55.293 54.000 0.319 0.000 0.855 268 D CB 0.209 41.149 40.800 0.232 0.000 0.951 268 D HN 0.287 nan 8.370 nan 0.000 0.500 269 N N 0.615 119.415 118.700 0.166 0.000 2.361 269 N HA 0.073 4.826 4.740 0.021 0.000 0.302 269 N C 0.907 176.225 175.510 -0.320 0.000 1.074 269 N CA -0.395 52.651 53.050 -0.008 0.000 0.850 269 N CB 2.511 40.987 38.487 -0.018 0.000 1.228 269 N HN -0.143 nan 8.380 nan 0.000 0.491 270 K N 0.807 120.818 120.400 -0.648 0.000 2.059 270 K HA -0.163 4.169 4.320 0.021 0.000 0.212 270 K C 1.262 177.578 176.600 -0.474 0.000 1.050 270 K CA 1.806 57.494 56.287 -0.997 0.000 0.927 270 K CB -0.005 32.155 32.500 -0.567 0.000 0.714 270 K HN 0.627 nan 8.250 nan 0.000 0.447 271 S N 0.166 115.713 115.700 -0.255 0.000 2.634 271 S HA 0.054 4.537 4.470 0.021 0.000 0.221 271 S C -0.204 174.339 174.600 -0.096 0.000 0.952 271 S CA -0.547 57.567 58.200 -0.143 0.000 0.930 271 S CB 0.005 63.151 63.200 -0.091 0.000 0.780 271 S HN 0.116 nan 8.310 nan 0.000 0.498 272 D N 2.831 123.177 120.400 -0.091 0.000 2.449 272 D HA 0.273 4.926 4.640 0.021 0.000 0.236 272 D C -0.134 176.151 176.300 -0.025 0.000 1.149 272 D CA 0.667 54.647 54.000 -0.033 0.000 0.878 272 D CB 0.579 41.383 40.800 0.006 0.000 1.198 272 D HN 0.365 nan 8.370 nan 0.000 0.446 273 K N 2.448 122.844 120.400 -0.007 0.000 2.164 273 K HA 0.461 4.794 4.320 0.021 0.000 0.258 273 K C -2.215 174.393 176.600 0.012 0.000 0.951 273 K CA -1.489 54.795 56.287 -0.005 0.000 0.844 273 K CB 1.449 33.946 32.500 -0.004 0.000 1.099 273 K HN 0.240 nan 8.250 nan 0.000 0.435 274 P HA 0.128 nan 4.420 nan 0.000 0.276 274 P C -1.132 176.177 177.300 0.015 0.000 1.244 274 P CA -0.498 62.606 63.100 0.006 0.000 0.801 274 P CB 0.639 32.331 31.700 -0.014 0.000 1.006 275 N N 1.197 119.909 118.700 0.020 0.000 2.483 275 N HA 0.108 4.861 4.740 0.021 0.000 0.267 275 N C 0.098 175.585 175.510 -0.038 0.000 0.998 275 N CA -0.253 52.822 53.050 0.041 0.000 0.918 275 N CB 0.436 39.026 38.487 0.171 0.000 1.215 275 N HN 0.083 nan 8.380 nan 0.000 0.500 276 D N 1.521 121.904 120.400 -0.029 0.000 2.311 276 D HA -0.135 4.517 4.640 0.021 0.000 0.212 276 D C 1.236 177.483 176.300 -0.089 0.000 0.972 276 D CA 0.923 54.888 54.000 -0.058 0.000 0.887 276 D CB 0.468 41.246 40.800 -0.037 0.000 0.915 276 D HN 0.412 nan 8.370 nan 0.000 0.497 277 K N 0.592 120.951 120.400 -0.067 0.000 2.155 277 K HA -0.012 4.320 4.320 0.021 0.000 0.203 277 K C 1.793 178.227 176.600 -0.278 0.000 1.052 277 K CA 0.147 56.404 56.287 -0.051 0.000 0.948 277 K CB -0.579 32.012 32.500 0.152 0.000 0.728 277 K HN 0.133 nan 8.250 nan 0.000 0.448 278 L N 0.637 121.443 121.223 -0.696 0.000 2.043 278 L HA -0.126 4.226 4.340 0.021 0.000 0.212 278 L C 1.907 178.527 176.870 -0.417 0.000 1.075 278 L CA 1.713 55.953 54.840 -0.999 0.000 0.752 278 L CB -0.315 41.161 42.059 -0.973 0.000 0.891 278 L HN 0.199 nan 8.230 nan 0.000 0.432 279 I N -1.541 118.864 120.570 -0.275 0.000 2.233 279 I HA -0.260 3.923 4.170 0.021 0.000 0.243 279 I C 2.663 178.696 176.117 -0.139 0.000 1.093 279 I CA 1.332 62.529 61.300 -0.173 0.000 1.380 279 I CB -0.471 37.454 38.000 -0.125 0.000 1.067 279 I HN 0.361 nan 8.210 nan 0.000 0.413 280 S N 0.555 116.180 115.700 -0.124 0.000 2.365 280 S HA -0.266 4.216 4.470 0.021 0.000 0.225 280 S C 1.972 176.520 174.600 -0.086 0.000 1.039 280 S CA 1.797 59.946 58.200 -0.085 0.000 1.033 280 S CB -0.276 62.890 63.200 -0.057 0.000 0.887 280 S HN 0.407 nan 8.310 nan 0.000 0.447 281 E N -0.442 119.698 120.200 -0.099 0.000 2.106 281 E HA -0.093 4.269 4.350 0.021 0.000 0.192 281 E C 2.172 178.720 176.600 -0.087 0.000 0.984 281 E CA 1.587 57.947 56.400 -0.067 0.000 0.806 281 E CB -0.256 29.442 29.700 -0.003 0.000 0.750 281 E HN 0.578 nan 8.360 nan 0.000 0.458 282 T N 0.872 115.352 114.554 -0.124 0.000 2.737 282 T HA -0.126 4.237 4.350 0.021 0.000 0.265 282 T C 2.014 176.653 174.700 -0.101 0.000 1.038 282 T CA 1.179 63.204 62.100 -0.125 0.000 1.144 282 T CB -0.254 68.527 68.868 -0.144 0.000 0.866 282 T HN 0.229 nan 8.240 nan 0.000 0.434 283 A N 2.161 124.923 122.820 -0.096 0.000 1.892 283 A HA -0.234 4.099 4.320 0.021 0.000 0.218 283 A C 2.174 179.712 177.584 -0.077 0.000 1.188 283 A CA 2.491 54.479 52.037 -0.081 0.000 0.631 283 A CB -0.657 18.294 19.000 -0.081 0.000 0.822 283 A HN 0.565 nan 8.150 nan 0.000 0.447 284 K N -0.274 120.076 120.400 -0.084 0.000 2.057 284 K HA -0.110 4.222 4.320 0.021 0.000 0.207 284 K C 2.191 178.746 176.600 -0.075 0.000 1.049 284 K CA 2.056 58.290 56.287 -0.088 0.000 0.931 284 K CB -0.551 31.903 32.500 -0.076 0.000 0.714 284 K HN 0.286 nan 8.250 nan 0.000 0.440 285 S N -0.327 115.330 115.700 -0.072 0.000 2.353 285 S HA -0.113 4.369 4.470 0.021 0.000 0.222 285 S C 1.879 176.441 174.600 -0.063 0.000 1.035 285 S CA 1.468 59.624 58.200 -0.073 0.000 1.025 285 S CB -0.407 62.736 63.200 -0.095 0.000 0.902 285 S HN 0.235 nan 8.310 nan 0.000 0.440 286 V N 2.478 122.363 119.914 -0.048 0.000 2.343 286 V HA -0.162 3.971 4.120 0.021 0.000 0.247 286 V C 2.548 178.699 176.094 0.096 0.000 1.051 286 V CA 1.646 63.949 62.300 0.005 0.000 1.036 286 V CB -0.585 31.254 31.823 0.027 0.000 0.654 286 V HN 0.490 nan 8.190 nan 0.000 0.451 287 M N -0.381 119.260 119.600 0.069 0.000 2.267 287 M HA -0.172 4.321 4.480 0.021 0.000 0.263 287 M C 2.035 178.408 176.300 0.121 0.000 1.063 287 M CA 1.475 56.848 55.300 0.123 0.000 1.090 287 M CB -1.203 31.368 32.600 -0.048 0.000 1.392 287 M HN 0.337 nan 8.290 nan 0.000 0.422 288 K N -0.233 120.177 120.400 0.017 0.000 2.280 288 K HA -0.135 4.197 4.320 0.021 0.000 0.202 288 K C 1.487 178.051 176.600 -0.061 0.000 1.047 288 K CA 0.682 56.958 56.287 -0.019 0.000 0.942 288 K CB 0.063 32.534 32.500 -0.049 0.000 0.739 288 K HN 0.240 nan 8.250 nan 0.000 0.457 289 E N -0.344 119.767 120.200 -0.149 0.000 2.478 289 E HA 0.055 4.417 4.350 0.021 0.000 0.194 289 E C 0.099 176.384 176.600 -0.525 0.000 1.045 289 E CA 0.390 56.572 56.400 -0.364 0.000 0.868 289 E CB 0.126 29.494 29.700 -0.554 0.000 0.885 289 E HN 0.064 nan 8.360 nan 0.000 0.505 290 F N 0.000 119.945 119.950 -0.008 0.000 2.286 290 F HA 0.000 4.539 4.527 0.021 0.000 0.279 290 F CA 0.000 58.006 58.000 0.010 0.000 1.383 290 F CB 0.000 39.010 39.000 0.016 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574