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 1djb_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAA TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYEIELN YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQAIT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.542 176.600 -0.097 0.000 0.988 31 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 31 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 32 E N 2.760 122.903 120.200 -0.094 0.000 2.415 32 E HA 0.036 4.412 4.350 0.042 0.000 0.263 32 E C 0.621 177.100 176.600 -0.202 0.000 0.995 32 E CA 0.019 56.340 56.400 -0.131 0.000 0.915 32 E CB 0.577 30.230 29.700 -0.079 0.000 0.951 32 E HN 0.507 nan 8.360 nan 0.000 0.449 33 L N 3.566 124.551 121.223 -0.397 0.000 2.131 33 L HA -0.166 4.199 4.340 0.042 0.000 0.210 33 L C 1.536 178.122 176.870 -0.474 0.000 1.092 33 L CA 1.371 55.830 54.840 -0.636 0.000 0.759 33 L CB -0.687 40.589 42.059 -1.306 0.000 0.903 33 L HN 0.560 nan 8.230 nan 0.000 0.435 34 N N -0.299 118.230 118.700 -0.283 0.000 2.166 34 N HA -0.188 4.578 4.740 0.042 0.000 0.186 34 N C 1.330 176.852 175.510 0.020 0.000 1.019 34 N CA 1.370 54.454 53.050 0.056 0.000 0.856 34 N CB -0.112 38.459 38.487 0.140 0.000 0.993 34 N HN 0.357 nan 8.380 nan 0.000 0.426 35 D N 1.077 121.458 120.400 -0.032 0.000 2.144 35 D HA -0.010 4.655 4.640 0.042 0.000 0.200 35 D C 2.204 178.503 176.300 -0.001 0.000 0.978 35 D CA 0.344 54.333 54.000 -0.019 0.000 0.833 35 D CB -0.160 40.620 40.800 -0.034 0.000 0.961 35 D HN 0.188 nan 8.370 nan 0.000 0.470 36 L N 0.677 121.899 121.223 -0.002 0.000 2.056 36 L HA -0.139 4.227 4.340 0.042 0.000 0.207 36 L C 2.324 179.294 176.870 0.167 0.000 1.078 36 L CA 1.088 55.989 54.840 0.101 0.000 0.749 36 L CB -0.293 41.784 42.059 0.030 0.000 0.901 36 L HN 0.049 nan 8.230 nan 0.000 0.433 37 E N 0.128 120.389 120.200 0.102 0.000 2.085 37 E HA -0.301 4.074 4.350 0.042 0.000 0.194 37 E C 2.130 178.782 176.600 0.087 0.000 0.994 37 E CA 1.428 57.905 56.400 0.128 0.000 0.801 37 E CB -0.102 29.705 29.700 0.178 0.000 0.743 37 E HN 0.370 nan 8.360 nan 0.000 0.453 38 K N 1.742 122.176 120.400 0.056 0.000 2.026 38 K HA -0.229 4.117 4.320 0.042 0.000 0.208 38 K C 2.200 178.785 176.600 -0.025 0.000 1.048 38 K CA 1.646 57.943 56.287 0.016 0.000 0.929 38 K CB -0.076 32.429 32.500 0.008 0.000 0.713 38 K HN -0.102 nan 8.250 nan 0.000 0.439 39 K N -0.654 119.710 120.400 -0.060 0.000 2.097 39 K HA -0.166 4.179 4.320 0.042 0.000 0.206 39 K C 1.301 177.691 176.600 -0.350 0.000 1.049 39 K CA 1.494 57.643 56.287 -0.230 0.000 0.933 39 K CB -0.041 32.265 32.500 -0.322 0.000 0.717 39 K HN 0.242 nan 8.250 nan 0.000 0.442 40 Y N 0.065 120.353 120.300 -0.021 0.000 2.449 40 Y HA 0.129 4.705 4.550 0.042 0.000 0.254 40 Y C 0.262 176.147 175.900 -0.025 0.000 1.140 40 Y CA 0.012 58.101 58.100 -0.019 0.000 1.272 40 Y CB 0.173 38.622 38.460 -0.017 0.000 1.114 40 Y HN 0.198 nan 8.280 nan 0.000 0.525 41 N N 0.401 119.146 118.700 0.075 0.000 2.714 41 N HA -0.197 4.568 4.740 0.042 0.000 0.252 41 N C -0.846 174.646 175.510 -0.029 0.000 1.014 41 N CA 0.676 53.731 53.050 0.009 0.000 0.735 41 N CB -0.896 37.596 38.487 0.008 0.000 0.924 41 N HN 0.395 nan 8.380 nan 0.000 0.540 42 A N 0.271 123.069 122.820 -0.037 0.000 2.486 42 A HA 0.740 5.086 4.320 0.042 0.000 0.289 42 A C -1.024 176.458 177.584 -0.169 0.000 1.176 42 A CA -0.680 51.312 52.037 -0.074 0.000 0.757 42 A CB 1.147 20.181 19.000 0.057 0.000 1.337 42 A HN 0.424 nan 8.150 nan 0.000 0.423 43 H N -0.061 119.140 119.070 0.219 0.000 2.466 43 H HA 0.575 5.156 4.556 0.041 0.000 0.338 43 H C -1.091 174.430 175.328 0.321 0.000 1.091 43 H CA -0.073 56.148 56.048 0.288 0.000 1.207 43 H CB 1.344 31.293 29.762 0.310 0.000 1.466 43 H HN 0.454 nan 8.280 nan 0.000 0.493 44 I N 1.302 122.154 120.570 0.469 0.000 2.509 44 I HA 0.411 4.606 4.170 0.042 0.000 0.293 44 I C 0.418 176.775 176.117 0.400 0.000 1.020 44 I CA -0.753 60.744 61.300 0.327 0.000 1.088 44 I CB 2.387 40.560 38.000 0.289 0.000 1.267 44 I HN 0.589 nan 8.210 nan 0.000 0.430 45 G N 5.080 113.915 108.800 0.057 0.000 2.683 45 G HA2 0.653 4.638 3.960 0.042 0.000 0.299 45 G HA3 0.653 4.638 3.960 0.042 0.000 0.299 45 G C -1.353 173.529 174.900 -0.030 0.000 1.432 45 G CA -0.323 44.843 45.100 0.109 0.000 0.978 45 G HN 0.331 nan 8.290 nan 0.000 0.513 46 V N 2.184 122.163 119.914 0.107 0.000 2.876 46 V HA 0.660 4.806 4.120 0.042 0.000 0.312 46 V C -1.453 174.709 176.094 0.113 0.000 1.085 46 V CA -0.873 61.450 62.300 0.040 0.000 0.945 46 V CB 2.154 34.023 31.823 0.078 0.000 1.017 46 V HN 0.754 nan 8.190 nan 0.000 0.428 47 Y N 2.976 123.225 120.300 -0.085 0.000 2.330 47 Y HA 0.748 5.323 4.550 0.042 0.000 0.324 47 Y C -0.440 175.423 175.900 -0.062 0.000 1.093 47 Y CA -0.439 57.631 58.100 -0.050 0.000 1.103 47 Y CB 1.517 39.937 38.460 -0.066 0.000 1.183 47 Y HN 0.817 nan 8.280 nan 0.000 0.433 48 A N 5.900 128.362 122.820 -0.597 0.000 2.371 48 A HA 0.801 5.147 4.320 0.042 0.000 0.311 48 A C -2.382 174.831 177.584 -0.618 0.000 1.068 48 A CA -0.663 51.112 52.037 -0.437 0.000 0.744 48 A CB 1.459 20.427 19.000 -0.054 0.000 1.239 48 A HN 0.845 nan 8.150 nan 0.000 0.435 49 L N 1.899 122.809 121.223 -0.521 0.000 2.441 49 L HA 0.584 4.949 4.340 0.042 0.000 0.270 49 L C -1.288 175.374 176.870 -0.345 0.000 0.973 49 L CA -0.262 54.370 54.840 -0.346 0.000 0.842 49 L CB 1.973 43.930 42.059 -0.170 0.000 1.239 49 L HN 0.633 nan 8.230 nan 0.000 0.406 50 D N 2.528 122.738 120.400 -0.317 0.000 2.365 50 D HA 0.150 4.815 4.640 0.042 0.000 0.237 50 D C 1.270 177.487 176.300 -0.138 0.000 1.190 50 D CA 0.481 54.276 54.000 -0.341 0.000 0.867 50 D CB 1.458 42.114 40.800 -0.241 0.000 1.050 50 D HN 0.749 nan 8.370 nan 0.000 0.491 51 T N 1.277 115.756 114.554 -0.124 0.000 2.977 51 T HA -0.189 4.187 4.350 0.042 0.000 0.271 51 T C 1.613 176.295 174.700 -0.029 0.000 1.105 51 T CA 1.105 63.176 62.100 -0.049 0.000 1.116 51 T CB -0.017 68.835 68.868 -0.027 0.000 0.878 51 T HN 0.418 nan 8.240 nan 0.000 0.509 52 K N 1.394 121.769 120.400 -0.042 0.000 2.031 52 K HA -0.063 4.282 4.320 0.042 0.000 0.205 52 K C 2.547 179.148 176.600 0.002 0.000 1.049 52 K CA 1.555 57.832 56.287 -0.017 0.000 0.939 52 K CB -0.160 32.327 32.500 -0.021 0.000 0.717 52 K HN 0.526 nan 8.250 nan 0.000 0.438 53 S N -1.688 114.019 115.700 0.011 0.000 2.475 53 S HA 0.194 4.689 4.470 0.042 0.000 0.224 53 S C 1.409 176.032 174.600 0.037 0.000 1.042 53 S CA 0.456 58.676 58.200 0.033 0.000 0.935 53 S CB 0.572 63.807 63.200 0.060 0.000 0.801 53 S HN 0.557 nan 8.310 nan 0.000 0.509 54 G N 1.511 110.332 108.800 0.035 0.000 2.157 54 G HA2 -0.276 3.709 3.960 0.042 0.000 0.239 54 G HA3 -0.276 3.709 3.960 0.042 0.000 0.239 54 G C -0.060 174.879 174.900 0.065 0.000 0.982 54 G CA 0.216 45.342 45.100 0.042 0.000 0.650 54 G HN 0.794 nan 8.290 nan 0.000 0.527 55 K N 1.067 121.528 120.400 0.101 0.000 2.368 55 K HA 0.431 4.776 4.320 0.042 0.000 0.282 55 K C -0.014 176.696 176.600 0.184 0.000 1.035 55 K CA 0.099 56.474 56.287 0.146 0.000 0.973 55 K CB 0.251 32.871 32.500 0.200 0.000 0.957 55 K HN 0.403 nan 8.250 nan 0.000 0.474 56 E N 2.506 122.761 120.200 0.092 0.000 2.212 56 E HA 0.305 4.680 4.350 0.042 0.000 0.268 56 E C -0.930 175.669 176.600 -0.001 0.000 0.902 56 E CA -1.007 55.398 56.400 0.009 0.000 0.779 56 E CB 2.250 31.952 29.700 0.004 0.000 1.172 56 E HN 0.277 nan 8.360 nan 0.000 0.409 60 F N 3.085 123.079 119.950 0.074 0.000 2.881 60 F HA 0.286 4.838 4.527 0.042 0.000 0.348 60 F C -0.571 175.296 175.800 0.111 0.000 1.240 60 F CA -0.492 57.550 58.000 0.071 0.000 1.130 60 F CB 0.948 39.976 39.000 0.046 0.000 1.417 60 F HN 0.655 nan 8.300 nan 0.000 0.585 61 N N 2.743 121.268 118.700 -0.290 0.000 2.708 61 N HA -0.234 4.532 4.740 0.042 0.000 0.249 61 N C 1.231 176.794 175.510 0.090 0.000 1.097 61 N CA 1.295 54.255 53.050 -0.150 0.000 0.710 61 N CB -1.078 37.324 38.487 -0.141 0.000 1.032 61 N HN 0.710 nan 8.380 nan 0.000 0.551 62 S N -1.450 114.307 115.700 0.095 0.000 2.515 62 S HA -0.045 4.450 4.470 0.042 0.000 0.231 62 S C 0.725 175.388 174.600 0.105 0.000 0.987 62 S CA 0.616 58.901 58.200 0.142 0.000 0.936 62 S CB 0.380 63.698 63.200 0.197 0.000 0.766 62 S HN 0.167 nan 8.310 nan 0.000 0.528 63 D N 0.906 121.347 120.400 0.068 0.000 2.538 63 D HA 0.228 4.893 4.640 0.042 0.000 0.231 63 D C -0.166 176.148 176.300 0.023 0.000 1.229 63 D CA -0.006 54.019 54.000 0.042 0.000 0.828 63 D CB 0.432 41.240 40.800 0.014 0.000 1.035 63 D HN 0.521 nan 8.370 nan 0.000 0.495 64 K N 1.093 121.518 120.400 0.041 0.000 2.159 64 K HA 0.343 4.688 4.320 0.042 0.000 0.266 64 K C -0.092 176.455 176.600 -0.087 0.000 0.975 64 K CA -0.599 55.635 56.287 -0.088 0.000 0.865 64 K CB 1.672 34.080 32.500 -0.154 0.000 1.087 64 K HN -0.227 nan 8.250 nan 0.000 0.446 65 R N 2.996 123.377 120.500 -0.198 0.000 2.390 65 R HA 0.260 4.626 4.340 0.042 0.000 0.291 65 R C -0.877 175.207 176.300 -0.360 0.000 1.070 65 R CA 0.020 56.047 56.100 -0.121 0.000 1.014 65 R CB 0.438 30.687 30.300 -0.085 0.000 1.007 65 R HN 0.408 nan 8.270 nan 0.000 0.466 66 F N 0.024 119.903 119.950 -0.118 0.000 2.599 66 F HA 0.391 4.942 4.527 0.041 0.000 0.311 66 F C 0.092 175.481 175.800 -0.685 0.000 1.076 66 F CA -1.019 56.744 58.000 -0.396 0.000 0.937 66 F CB 1.680 40.497 39.000 -0.304 0.000 1.282 66 F HN 0.486 nan 8.300 nan 0.000 0.460 67 A N 1.644 123.986 122.820 -0.796 0.000 2.491 67 A HA 0.215 4.561 4.320 0.042 0.000 0.261 67 A C 0.127 177.250 177.584 -0.768 0.000 1.101 67 A CA -0.198 51.379 52.037 -0.768 0.000 0.772 67 A CB -0.559 17.998 19.000 -0.739 0.000 1.043 67 A HN 0.824 nan 8.150 nan 0.000 0.501 68 Y N 1.960 121.908 120.300 -0.588 0.000 2.516 68 Y HA 0.361 4.936 4.550 0.042 0.000 0.291 68 Y C 1.241 176.878 175.900 -0.438 0.000 1.131 68 Y CA -0.096 57.525 58.100 -0.799 0.000 1.281 68 Y CB -1.401 36.618 38.460 -0.735 0.000 1.013 68 Y HN 1.251 nan 8.280 nan 0.000 0.554 69 A N 1.699 124.441 122.820 -0.130 0.000 5.684 69 A HA -0.336 4.010 4.320 0.042 0.000 0.306 69 A C 2.104 179.773 177.584 0.142 0.000 1.885 69 A CA 2.414 54.443 52.037 -0.014 0.000 0.721 69 A CB -1.901 17.040 19.000 -0.098 0.000 1.295 69 A HN 1.355 nan 8.150 nan 0.000 0.386 70 A N -1.348 121.514 122.820 0.070 0.000 2.225 70 A HA 0.158 4.504 4.320 0.042 0.000 0.215 70 A C 2.178 179.833 177.584 0.119 0.000 1.164 70 A CA 2.752 54.847 52.037 0.096 0.000 0.710 70 A CB -1.510 17.526 19.000 0.062 0.000 0.780 70 A HN 2.288 nan 8.150 nan 0.000 0.473 71 T N -1.687 112.936 114.554 0.116 0.000 2.915 71 T HA -0.159 4.217 4.350 0.042 0.000 0.269 71 T C 1.902 176.790 174.700 0.314 0.000 1.071 71 T CA 1.648 63.852 62.100 0.173 0.000 1.132 71 T CB -0.836 68.080 68.868 0.080 0.000 0.878 71 T HN 0.712 nan 8.240 nan 0.000 0.479 72 S N 1.640 117.498 115.700 0.262 0.000 2.469 72 S HA -0.036 4.459 4.470 0.042 0.000 0.238 72 S C 1.897 176.558 174.600 0.101 0.000 0.998 72 S CA 0.555 58.846 58.200 0.151 0.000 0.957 72 S CB -0.522 62.654 63.200 -0.041 0.000 0.764 72 S HN 0.579 nan 8.310 nan 0.000 0.514 73 K N 1.458 121.933 120.400 0.124 0.000 2.152 73 K HA 0.006 4.352 4.320 0.042 0.000 0.206 73 K C 2.437 179.086 176.600 0.081 0.000 1.048 73 K CA 1.190 57.536 56.287 0.099 0.000 0.933 73 K CB -0.490 32.073 32.500 0.105 0.000 0.721 73 K HN 0.538 nan 8.250 nan 0.000 0.447 74 A N 1.282 124.164 122.820 0.103 0.000 1.898 74 A HA -0.112 4.233 4.320 0.042 0.000 0.216 74 A C 2.066 179.675 177.584 0.041 0.000 1.181 74 A CA 1.091 53.184 52.037 0.093 0.000 0.620 74 A CB -0.402 18.694 19.000 0.160 0.000 0.819 74 A HN 0.150 nan 8.150 nan 0.000 0.442 75 I N 0.059 120.626 120.570 -0.006 0.000 2.202 75 I HA -0.244 3.952 4.170 0.042 0.000 0.242 75 I C 2.086 178.177 176.117 -0.044 0.000 1.091 75 I CA 1.142 62.388 61.300 -0.090 0.000 1.368 75 I CB -0.417 37.436 38.000 -0.246 0.000 1.058 75 I HN 0.310 nan 8.210 nan 0.000 0.410 76 N N 0.615 119.307 118.700 -0.012 0.000 2.120 76 N HA -0.135 4.630 4.740 0.042 0.000 0.188 76 N C 1.994 177.522 175.510 0.030 0.000 1.024 76 N CA 1.543 54.601 53.050 0.012 0.000 0.852 76 N CB -0.420 38.089 38.487 0.036 0.000 1.003 76 N HN 0.209 nan 8.380 nan 0.000 0.424 77 S N 0.816 116.539 115.700 0.039 0.000 2.368 77 S HA -0.013 4.482 4.470 0.042 0.000 0.224 77 S C 2.089 176.720 174.600 0.051 0.000 1.029 77 S CA 1.016 59.248 58.200 0.053 0.000 0.988 77 S CB -0.268 62.959 63.200 0.045 0.000 0.838 77 S HN 0.501 nan 8.310 nan 0.000 0.462 78 A N 1.360 124.197 122.820 0.028 0.000 1.930 78 A HA 0.037 4.383 4.320 0.042 0.000 0.217 78 A C 2.039 179.634 177.584 0.018 0.000 1.175 78 A CA 0.938 52.987 52.037 0.020 0.000 0.627 78 A CB -0.633 18.366 19.000 -0.002 0.000 0.815 78 A HN 0.479 nan 8.150 nan 0.000 0.443 79 I N -0.855 119.720 120.570 0.009 0.000 2.315 79 I HA -0.211 3.985 4.170 0.042 0.000 0.248 79 I C 2.400 178.531 176.117 0.022 0.000 1.117 79 I CA 1.047 62.351 61.300 0.006 0.000 1.404 79 I CB -0.184 37.813 38.000 -0.005 0.000 1.071 79 I HN 0.398 nan 8.210 nan 0.000 0.419 80 L N 0.741 121.986 121.223 0.035 0.000 2.056 80 L HA -0.121 4.244 4.340 0.042 0.000 0.207 80 L C 2.164 179.066 176.870 0.052 0.000 1.078 80 L CA 1.780 56.647 54.840 0.044 0.000 0.749 80 L CB -0.384 41.708 42.059 0.055 0.000 0.901 80 L HN 0.117 nan 8.230 nan 0.000 0.433 81 L N -0.685 120.581 121.223 0.071 0.000 2.456 81 L HA -0.125 4.241 4.340 0.042 0.000 0.224 81 L C 2.258 179.163 176.870 0.058 0.000 1.148 81 L CA 0.695 55.587 54.840 0.087 0.000 0.825 81 L CB -0.519 41.622 42.059 0.135 0.000 0.937 81 L HN 0.374 nan 8.230 nan 0.000 0.450 82 E N 0.111 120.334 120.200 0.038 0.000 2.216 82 E HA -0.190 4.185 4.350 0.042 0.000 0.192 82 E C 1.783 178.397 176.600 0.023 0.000 0.988 82 E CA 0.879 57.294 56.400 0.025 0.000 0.834 82 E CB 0.164 29.873 29.700 0.014 0.000 0.772 82 E HN 0.659 nan 8.360 nan 0.000 0.479 83 Q N -0.471 119.344 119.800 0.024 0.000 2.319 83 Q HA 0.168 4.534 4.340 0.042 0.000 0.209 83 Q C 0.620 176.630 176.000 0.017 0.000 0.884 83 Q CA 0.082 55.896 55.803 0.018 0.000 0.938 83 Q CB 0.929 29.677 28.738 0.016 0.000 1.098 83 Q HN -0.056 nan 8.270 nan 0.000 0.517 88 Y N 2.562 122.823 120.300 -0.065 0.000 2.062 88 Y HA -0.355 4.220 4.550 0.042 0.000 0.276 88 Y C 1.942 177.769 175.900 -0.122 0.000 1.189 88 Y CA 2.811 60.841 58.100 -0.116 0.000 1.130 88 Y CB -0.284 38.117 38.460 -0.099 0.000 0.959 88 Y HN 0.488 nan 8.280 nan 0.000 0.499 89 N N 0.217 118.827 118.700 -0.149 0.000 2.348 89 N HA -0.182 4.583 4.740 0.042 0.000 0.185 89 N C 0.937 176.333 175.510 -0.191 0.000 1.019 89 N CA 1.632 54.573 53.050 -0.181 0.000 0.880 89 N CB -0.474 37.990 38.487 -0.037 0.000 0.965 89 N HN 0.473 nan 8.380 nan 0.000 0.437 90 K N 0.303 120.606 120.400 -0.160 0.000 2.397 90 K HA 0.287 4.633 4.320 0.042 0.000 0.202 90 K C 1.258 177.766 176.600 -0.153 0.000 1.022 90 K CA -0.201 56.011 56.287 -0.124 0.000 1.141 90 K CB 0.380 32.839 32.500 -0.069 0.000 0.857 90 K HN 0.112 nan 8.250 nan 0.000 0.514 91 L N 1.250 122.320 121.223 -0.255 0.000 2.552 91 L HA -0.086 4.280 4.340 0.042 0.000 0.227 91 L C 1.665 178.414 176.870 -0.202 0.000 1.146 91 L CA 0.835 55.525 54.840 -0.251 0.000 0.858 91 L CB -0.475 41.332 42.059 -0.421 0.000 0.969 91 L HN 0.402 nan 8.230 nan 0.000 0.451 92 N N 0.393 118.979 118.700 -0.190 0.000 2.512 92 N HA -0.159 4.607 4.740 0.042 0.000 0.183 92 N C 0.980 176.441 175.510 -0.081 0.000 1.073 92 N CA -0.118 52.854 53.050 -0.130 0.000 0.911 92 N CB -0.035 38.379 38.487 -0.123 0.000 0.964 92 N HN 0.117 nan 8.380 nan 0.000 0.447 93 K N 1.933 122.287 120.400 -0.076 0.000 2.489 93 K HA 0.009 4.354 4.320 0.042 0.000 0.278 93 K C -0.828 175.751 176.600 -0.034 0.000 1.000 93 K CA 0.152 56.412 56.287 -0.046 0.000 1.012 93 K CB 0.658 33.133 32.500 -0.041 0.000 0.903 93 K HN 0.098 nan 8.250 nan 0.000 0.485 94 K N 2.324 122.714 120.400 -0.016 0.000 2.156 94 K HA 0.523 4.868 4.320 0.042 0.000 0.250 94 K C -0.973 175.633 176.600 0.010 0.000 0.955 94 K CA -1.128 55.156 56.287 -0.004 0.000 0.855 94 K CB 1.883 34.391 32.500 0.015 0.000 1.101 94 K HN 0.539 nan 8.250 nan 0.000 0.434 95 V N -1.384 118.536 119.914 0.009 0.000 2.876 95 V HA 0.436 4.582 4.120 0.042 0.000 0.312 95 V C -0.985 175.138 176.094 0.048 0.000 1.085 95 V CA -0.960 61.357 62.300 0.027 0.000 0.945 95 V CB 1.569 33.393 31.823 0.002 0.000 1.017 95 V HN 0.837 nan 8.190 nan 0.000 0.428 96 H N 3.727 122.794 119.070 -0.005 0.000 2.487 96 H HA 0.738 5.321 4.556 0.044 0.000 0.333 96 H C -0.809 174.521 175.328 0.003 0.000 1.114 96 H CA -0.789 55.263 56.048 0.006 0.000 1.310 96 H CB 1.310 31.076 29.762 0.007 0.000 1.462 96 H HN 0.705 nan 8.280 nan 0.000 0.516 97 I N 4.696 124.855 120.570 -0.685 0.000 2.465 97 I HA 0.202 4.398 4.170 0.042 0.000 0.291 97 I C -0.224 175.597 176.117 -0.493 0.000 1.014 97 I CA -0.800 60.263 61.300 -0.395 0.000 1.093 97 I CB 0.934 38.810 38.000 -0.208 0.000 1.267 97 I HN 0.797 nan 8.210 nan 0.000 0.431 98 N N 4.911 123.484 118.700 -0.212 0.000 2.890 98 N HA 0.376 5.142 4.740 0.042 0.000 0.317 98 N C 0.408 175.896 175.510 -0.038 0.000 1.355 98 N CA -0.785 52.214 53.050 -0.085 0.000 0.803 98 N CB 1.096 39.621 38.487 0.063 0.000 1.465 98 N HN 0.269 nan 8.380 nan 0.000 0.591 99 K N -0.883 119.514 120.400 -0.005 0.000 2.160 99 K HA -0.125 4.221 4.320 0.042 0.000 0.206 99 K C 0.126 176.723 176.600 -0.006 0.000 1.047 99 K CA 1.601 57.886 56.287 -0.002 0.000 0.930 99 K CB -0.270 32.235 32.500 0.008 0.000 0.720 99 K HN 0.531 nan 8.250 nan 0.000 0.450 100 D N 0.834 121.232 120.400 -0.005 0.000 2.264 100 D HA -0.118 4.547 4.640 0.042 0.000 0.208 100 D C 1.217 177.501 176.300 -0.027 0.000 0.966 100 D CA 0.882 54.875 54.000 -0.012 0.000 0.864 100 D CB -0.030 40.764 40.800 -0.010 0.000 0.933 100 D HN 0.206 nan 8.370 nan 0.000 0.499 101 D N 0.327 120.708 120.400 -0.032 0.000 2.234 101 D HA -0.036 4.629 4.640 0.042 0.000 0.205 101 D C 0.963 177.246 176.300 -0.029 0.000 0.962 101 D CA 0.153 54.128 54.000 -0.043 0.000 0.855 101 D CB 0.519 41.287 40.800 -0.053 0.000 0.951 101 D HN 0.170 nan 8.370 nan 0.000 0.500 102 I N 2.829 123.388 120.570 -0.018 0.000 2.587 102 I HA -0.012 4.184 4.170 0.042 0.000 0.284 102 I C 0.766 176.890 176.117 0.011 0.000 1.134 102 I CA 0.106 61.403 61.300 -0.005 0.000 1.410 102 I CB -0.086 37.911 38.000 -0.005 0.000 1.392 102 I HN -0.241 nan 8.210 nan 0.000 0.545 103 V N 3.556 123.486 119.914 0.027 0.000 3.113 103 V HA 0.881 5.026 4.120 0.042 0.000 0.316 103 V C 0.410 176.545 176.094 0.068 0.000 1.125 103 V CA -1.318 61.014 62.300 0.054 0.000 1.026 103 V CB 1.342 33.210 31.823 0.076 0.000 1.080 103 V HN 0.793 nan 8.190 nan 0.000 0.444 104 A N 0.919 123.795 122.820 0.093 0.000 2.555 104 A HA 0.380 4.726 4.320 0.042 0.000 0.233 104 A C 0.033 177.727 177.584 0.184 0.000 1.060 104 A CA 0.714 52.823 52.037 0.120 0.000 0.759 104 A CB -1.016 18.060 19.000 0.127 0.000 0.995 104 A HN 2.139 nan 8.150 nan 0.000 0.506 105 Y N 1.094 121.418 120.300 0.042 0.000 2.973 105 Y HA -0.210 4.353 4.550 0.021 0.000 0.153 105 Y C -0.070 175.860 175.900 0.051 0.000 1.748 105 Y CA 1.008 59.136 58.100 0.045 0.000 0.920 105 Y CB -1.527 36.959 38.460 0.044 0.000 1.478 105 Y HN 0.713 nan 8.280 nan 0.000 0.366 106 S N 5.338 120.851 115.700 -0.312 0.000 2.204 106 S HA 0.219 4.715 4.470 0.042 0.000 0.147 106 S C -1.278 173.157 174.600 -0.276 0.000 1.711 106 S CA -0.196 57.857 58.200 -0.247 0.000 1.274 106 S CB 1.351 64.501 63.200 -0.083 0.000 1.257 106 S HN 0.501 nan 8.310 nan 0.000 0.404 107 P HA -0.111 nan 4.420 nan 0.000 0.218 107 P C 1.034 178.201 177.300 -0.221 0.000 1.148 107 P CA 1.016 63.936 63.100 -0.299 0.000 0.822 107 P CB 0.122 31.638 31.700 -0.308 0.000 0.784 108 I N -0.883 119.552 120.570 -0.225 0.000 2.512 108 I HA -0.046 4.149 4.170 0.042 0.000 0.247 108 I C 2.567 178.715 176.117 0.052 0.000 1.094 108 I CA 0.567 61.780 61.300 -0.146 0.000 1.427 108 I CB -1.496 36.380 38.000 -0.206 0.000 1.149 108 I HN -0.084 nan 8.210 nan 0.000 0.438 109 L N 1.525 122.749 121.223 0.001 0.000 2.265 109 L HA -0.169 4.196 4.340 0.042 0.000 0.215 109 L C 2.509 179.431 176.870 0.086 0.000 1.117 109 L CA 1.439 56.306 54.840 0.046 0.000 0.782 109 L CB -0.929 41.098 42.059 -0.054 0.000 0.914 109 L HN 0.497 nan 8.230 nan 0.000 0.441 110 E N -0.216 119.996 120.200 0.020 0.000 2.204 110 E HA -0.204 4.172 4.350 0.042 0.000 0.195 110 E C 1.314 177.919 176.600 0.008 0.000 0.990 110 E CA 0.751 57.152 56.400 0.002 0.000 0.821 110 E CB -0.105 29.575 29.700 -0.032 0.000 0.750 110 E HN 0.257 nan 8.360 nan 0.000 0.477 111 K N 0.066 120.471 120.400 0.009 0.000 2.487 111 K HA -0.017 4.328 4.320 0.042 0.000 0.192 111 K C 0.277 176.778 176.600 -0.165 0.000 1.027 111 K CA 0.461 56.691 56.287 -0.096 0.000 1.054 111 K CB 0.030 32.422 32.500 -0.180 0.000 0.824 111 K HN 0.369 nan 8.250 nan 0.000 0.510 112 Y N 0.231 120.487 120.300 -0.073 0.000 2.555 112 Y HA 0.093 4.667 4.550 0.039 0.000 0.259 112 Y C 0.505 176.346 175.900 -0.099 0.000 1.179 112 Y CA -0.525 57.529 58.100 -0.078 0.000 1.230 112 Y CB 0.651 39.061 38.460 -0.084 0.000 1.146 112 Y HN -0.332 nan 8.280 nan 0.000 0.526 113 V N 0.881 120.816 119.914 0.035 0.000 2.599 113 V HA 0.130 4.276 4.120 0.042 0.000 0.300 113 V C 1.320 177.408 176.094 -0.011 0.000 1.034 113 V CA 1.491 63.783 62.300 -0.014 0.000 1.115 113 V CB 0.204 32.022 31.823 -0.007 0.000 0.934 113 V HN 0.740 nan 8.190 nan 0.000 0.485 114 G N 4.155 112.934 108.800 -0.035 0.000 2.212 114 G HA2 -0.255 3.731 3.960 0.042 0.000 0.266 114 G HA3 -0.255 3.731 3.960 0.042 0.000 0.266 114 G C 0.258 175.265 174.900 0.178 0.000 0.978 114 G CA 0.632 45.798 45.100 0.111 0.000 0.632 114 G HN 0.631 nan 8.290 nan 0.000 0.537 115 K N 0.122 120.542 120.400 0.032 0.000 2.288 115 K HA 0.643 4.988 4.320 0.042 0.000 0.234 115 K C -0.851 175.810 176.600 0.101 0.000 1.037 115 K CA -0.868 55.486 56.287 0.113 0.000 0.914 115 K CB 0.950 33.514 32.500 0.105 0.000 1.197 115 K HN 0.092 nan 8.250 nan 0.000 0.471 116 D N 0.431 120.937 120.400 0.177 0.000 2.350 116 D HA 0.492 5.157 4.640 0.042 0.000 0.238 116 D C -0.884 175.489 176.300 0.123 0.000 0.989 116 D CA -0.420 53.658 54.000 0.131 0.000 0.921 116 D CB 2.152 43.035 40.800 0.137 0.000 1.297 116 D HN 0.325 nan 8.370 nan 0.000 0.490 117 I N 0.109 120.677 120.570 -0.004 0.000 2.722 117 I HA 0.228 4.424 4.170 0.042 0.000 0.295 117 I C -0.106 175.964 176.117 -0.079 0.000 1.161 117 I CA -0.453 60.783 61.300 -0.106 0.000 1.032 117 I CB 2.076 39.773 38.000 -0.504 0.000 1.244 117 I HN 0.425 nan 8.210 nan 0.000 0.421 118 T N 3.789 118.307 114.554 -0.060 0.000 2.813 118 T HA 0.270 4.645 4.350 0.042 0.000 0.297 118 T C 1.246 175.909 174.700 -0.062 0.000 1.036 118 T CA -0.516 61.551 62.100 -0.054 0.000 1.044 118 T CB 1.008 69.845 68.868 -0.052 0.000 0.993 118 T HN 0.596 nan 8.240 nan 0.000 0.535 119 L N 0.309 121.501 121.223 -0.051 0.000 2.093 119 L HA -0.015 4.350 4.340 0.042 0.000 0.208 119 L C 2.888 179.761 176.870 0.005 0.000 1.085 119 L CA 1.505 56.330 54.840 -0.026 0.000 0.755 119 L CB -0.616 41.428 42.059 -0.025 0.000 0.904 119 L HN 0.804 nan 8.230 nan 0.000 0.435 120 K N 0.896 121.271 120.400 -0.041 0.000 2.044 120 K HA -0.214 4.131 4.320 0.042 0.000 0.210 120 K C 1.990 178.677 176.600 0.146 0.000 1.049 120 K CA 1.846 58.132 56.287 -0.002 0.000 0.927 120 K CB -0.250 32.166 32.500 -0.141 0.000 0.713 120 K HN 0.237 nan 8.250 nan 0.000 0.443 121 A N 0.351 123.201 122.820 0.049 0.000 2.066 121 A HA -0.006 4.339 4.320 0.042 0.000 0.218 121 A C 2.117 179.701 177.584 0.001 0.000 1.157 121 A CA 0.963 53.022 52.037 0.037 0.000 0.670 121 A CB -0.454 18.534 19.000 -0.021 0.000 0.804 121 A HN 0.362 nan 8.150 nan 0.000 0.453 122 L N -0.659 120.555 121.223 -0.015 0.000 2.056 122 L HA -0.139 4.226 4.340 0.042 0.000 0.207 122 L C 2.384 179.283 176.870 0.050 0.000 1.078 122 L CA 1.204 56.029 54.840 -0.024 0.000 0.749 122 L CB -0.333 41.712 42.059 -0.023 0.000 0.901 122 L HN 0.405 nan 8.230 nan 0.000 0.433 123 I N -0.462 120.178 120.570 0.116 0.000 2.202 123 I HA -0.266 3.929 4.170 0.042 0.000 0.242 123 I C 2.354 178.528 176.117 0.094 0.000 1.091 123 I CA 1.201 62.583 61.300 0.136 0.000 1.368 123 I CB -0.279 37.877 38.000 0.260 0.000 1.058 123 I HN 0.257 nan 8.210 nan 0.000 0.410 124 E N 1.181 121.473 120.200 0.152 0.000 2.085 124 E HA -0.233 4.143 4.350 0.042 0.000 0.194 124 E C 2.341 179.038 176.600 0.161 0.000 0.994 124 E CA 1.398 57.876 56.400 0.130 0.000 0.801 124 E CB -0.243 29.574 29.700 0.195 0.000 0.743 124 E HN 0.532 nan 8.360 nan 0.000 0.453 125 A N 1.008 123.912 122.820 0.141 0.000 1.898 125 A HA -0.191 4.154 4.320 0.042 0.000 0.216 125 A C 2.281 179.975 177.584 0.184 0.000 1.181 125 A CA 1.740 53.877 52.037 0.167 0.000 0.620 125 A CB -0.608 18.408 19.000 0.027 0.000 0.819 125 A HN 0.230 nan 8.150 nan 0.000 0.442 126 S N -1.192 114.578 115.700 0.117 0.000 2.355 126 S HA -0.153 4.343 4.470 0.042 0.000 0.222 126 S C 2.119 176.787 174.600 0.113 0.000 1.031 126 S CA 1.839 60.107 58.200 0.114 0.000 0.993 126 S CB -0.372 62.880 63.200 0.087 0.000 0.859 126 S HN 0.363 nan 8.310 nan 0.000 0.453 127 M N 1.085 120.731 119.600 0.077 0.000 2.077 127 M HA 0.006 4.512 4.480 0.042 0.000 0.261 127 M C 2.374 178.693 176.300 0.031 0.000 1.070 127 M CA 1.745 57.069 55.300 0.039 0.000 1.125 127 M CB -2.226 30.359 32.600 -0.026 0.000 1.339 127 M HN 0.302 nan 8.290 nan 0.000 0.409 128 T N -0.972 113.602 114.554 0.033 0.000 2.896 128 T HA -0.084 4.291 4.350 0.042 0.000 0.263 128 T C 1.222 175.802 174.700 -0.200 0.000 1.050 128 T CA 1.149 63.197 62.100 -0.087 0.000 1.140 128 T CB -0.162 68.648 68.868 -0.096 0.000 0.877 128 T HN 0.295 nan 8.240 nan 0.000 0.457 129 Y N 0.219 120.563 120.300 0.074 0.000 2.500 129 Y HA 0.449 5.023 4.550 0.039 0.000 0.246 129 Y C 1.312 177.329 175.900 0.196 0.000 1.146 129 Y CA -0.604 57.562 58.100 0.110 0.000 1.230 129 Y CB 0.432 38.924 38.460 0.053 0.000 1.214 129 Y HN 0.024 nan 8.280 nan 0.000 0.526 130 S N 1.718 117.573 115.700 0.258 0.000 3.614 130 S HA -0.230 4.266 4.470 0.042 0.000 0.360 130 S C -0.148 174.645 174.600 0.321 0.000 1.023 130 S CA 0.462 58.812 58.200 0.250 0.000 1.114 130 S CB -1.332 61.996 63.200 0.213 0.000 0.907 130 S HN 0.561 nan 8.310 nan 0.000 0.470 131 D N 0.883 121.417 120.400 0.223 0.000 2.434 131 D HA 0.072 4.738 4.640 0.042 0.000 0.252 131 D C 1.348 177.726 176.300 0.129 0.000 1.185 131 D CA -0.090 53.979 54.000 0.115 0.000 0.886 131 D CB 0.381 41.205 40.800 0.039 0.000 1.148 131 D HN 0.445 nan 8.370 nan 0.000 0.483 132 N N 2.289 121.079 118.700 0.149 0.000 2.142 132 N HA -0.116 4.649 4.740 0.042 0.000 0.186 132 N C 1.585 177.157 175.510 0.102 0.000 1.023 132 N CA 1.005 54.145 53.050 0.150 0.000 0.852 132 N CB -0.199 38.398 38.487 0.182 0.000 0.998 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 T N 1.228 115.815 114.554 0.056 0.000 2.746 133 T HA -0.045 4.330 4.350 0.042 0.000 0.267 133 T C 1.984 176.696 174.700 0.020 0.000 1.039 133 T CA 1.326 63.442 62.100 0.027 0.000 1.142 133 T CB -0.333 68.532 68.868 -0.005 0.000 0.866 133 T HN 0.324 nan 8.240 nan 0.000 0.444 134 A N 1.987 124.814 122.820 0.011 0.000 1.883 134 A HA -0.219 4.126 4.320 0.042 0.000 0.217 134 A C 2.155 179.767 177.584 0.047 0.000 1.186 134 A CA 2.273 54.314 52.037 0.006 0.000 0.624 134 A CB -0.989 18.018 19.000 0.012 0.000 0.822 134 A HN 0.535 nan 8.150 nan 0.000 0.444 135 N N 0.229 118.977 118.700 0.081 0.000 2.043 135 N HA -0.183 4.583 4.740 0.042 0.000 0.193 135 N C 1.501 177.093 175.510 0.136 0.000 1.037 135 N CA 2.089 55.203 53.050 0.107 0.000 0.851 135 N CB -0.378 38.185 38.487 0.126 0.000 1.027 135 N HN 0.450 nan 8.380 nan 0.000 0.422 136 N N 0.471 119.267 118.700 0.160 0.000 2.104 136 N HA -0.126 4.639 4.740 0.042 0.000 0.190 136 N C 1.405 176.997 175.510 0.136 0.000 1.024 136 N CA 0.801 53.983 53.050 0.219 0.000 0.853 136 N CB -0.234 38.335 38.487 0.136 0.000 1.008 136 N HN 0.230 nan 8.380 nan 0.000 0.424 137 K N 0.903 121.342 120.400 0.065 0.000 2.097 137 K HA 0.037 4.383 4.320 0.042 0.000 0.206 137 K C 2.048 178.681 176.600 0.055 0.000 1.049 137 K CA 0.499 56.806 56.287 0.033 0.000 0.933 137 K CB -0.371 32.125 32.500 -0.005 0.000 0.717 137 K HN 0.273 nan 8.250 nan 0.000 0.442 138 I N 0.577 121.188 120.570 0.069 0.000 2.226 138 I HA -0.275 3.920 4.170 0.042 0.000 0.245 138 I C 2.226 178.393 176.117 0.084 0.000 1.100 138 I CA 0.951 62.292 61.300 0.068 0.000 1.374 138 I CB -0.195 37.846 38.000 0.069 0.000 1.057 138 I HN 0.059 nan 8.210 nan 0.000 0.413 139 I N 0.458 121.103 120.570 0.124 0.000 2.179 139 I HA -0.294 3.902 4.170 0.042 0.000 0.242 139 I C 2.577 178.787 176.117 0.156 0.000 1.088 139 I CA 1.222 62.611 61.300 0.149 0.000 1.357 139 I CB -0.416 37.726 38.000 0.237 0.000 1.051 139 I HN 0.153 nan 8.210 nan 0.000 0.409 140 K N 0.594 121.091 120.400 0.163 0.000 2.032 140 K HA -0.196 4.150 4.320 0.042 0.000 0.209 140 K C 1.970 178.612 176.600 0.070 0.000 1.048 140 K CA 1.372 57.722 56.287 0.105 0.000 0.927 140 K CB -0.530 32.000 32.500 0.049 0.000 0.712 140 K HN 0.277 nan 8.250 nan 0.000 0.441 141 E N 0.704 120.938 120.200 0.057 0.000 2.160 141 E HA -0.124 4.252 4.350 0.042 0.000 0.195 141 E C 2.113 178.739 176.600 0.042 0.000 0.991 141 E CA 0.735 57.160 56.400 0.041 0.000 0.810 141 E CB -0.200 29.521 29.700 0.035 0.000 0.742 141 E HN 0.350 nan 8.360 nan 0.000 0.466 142 I N -0.836 119.765 120.570 0.051 0.000 2.546 142 I HA -0.128 4.067 4.170 0.042 0.000 0.255 142 I C 1.538 177.681 176.117 0.043 0.000 1.163 142 I CA 1.073 62.399 61.300 0.043 0.000 1.457 142 I CB 0.173 38.199 38.000 0.043 0.000 1.092 142 I HN 0.255 nan 8.210 nan 0.000 0.434 143 G N 0.047 108.881 108.800 0.056 0.000 2.273 143 G HA2 0.094 4.079 3.960 0.042 0.000 0.162 143 G HA3 0.094 4.079 3.960 0.042 0.000 0.162 143 G C 0.482 175.427 174.900 0.075 0.000 1.006 143 G CA -0.436 44.697 45.100 0.055 0.000 0.704 143 G HN 0.866 nan 8.290 nan 0.000 0.487 144 G N -1.047 107.817 108.800 0.106 0.000 2.497 144 G HA2 0.131 4.117 3.960 0.042 0.000 0.686 144 G HA3 0.131 4.117 3.960 0.042 0.000 0.686 144 G C 0.744 175.698 174.900 0.090 0.000 1.288 144 G CA -0.138 45.056 45.100 0.155 0.000 0.899 144 G HN 0.827 nan 8.290 nan 0.000 0.608 145 I N 0.367 120.970 120.570 0.055 0.000 2.264 145 I HA -0.249 3.947 4.170 0.042 0.000 0.248 145 I C 2.811 178.921 176.117 -0.011 0.000 1.111 145 I CA 2.184 63.445 61.300 -0.065 0.000 1.382 145 I CB -0.281 37.615 38.000 -0.174 0.000 1.060 145 I HN 0.609 nan 8.210 nan 0.000 0.418 146 K N 0.808 121.221 120.400 0.021 0.000 2.063 146 K HA -0.159 4.186 4.320 0.042 0.000 0.208 146 K C 1.920 178.531 176.600 0.019 0.000 1.048 146 K CA 1.145 57.446 56.287 0.023 0.000 0.928 146 K CB -0.359 32.162 32.500 0.035 0.000 0.713 146 K HN 0.106 nan 8.250 nan 0.000 0.442 147 K N 0.526 120.941 120.400 0.025 0.000 2.155 147 K HA 0.052 4.398 4.320 0.042 0.000 0.203 147 K C 2.123 178.728 176.600 0.009 0.000 1.052 147 K CA 0.649 56.948 56.287 0.019 0.000 0.948 147 K CB -0.317 32.199 32.500 0.027 0.000 0.728 147 K HN 0.012 nan 8.250 nan 0.000 0.448 148 V N 1.537 121.453 119.914 0.003 0.000 2.358 148 V HA -0.211 3.934 4.120 0.042 0.000 0.246 148 V C 2.508 178.593 176.094 -0.014 0.000 1.047 148 V CA 1.617 63.911 62.300 -0.011 0.000 1.035 148 V CB -0.341 31.468 31.823 -0.022 0.000 0.658 148 V HN 0.322 nan 8.190 nan 0.000 0.452 149 K N -0.153 120.243 120.400 -0.006 0.000 2.057 149 K HA -0.257 4.089 4.320 0.042 0.000 0.207 149 K C 2.316 178.915 176.600 -0.001 0.000 1.049 149 K CA 1.786 58.073 56.287 -0.001 0.000 0.931 149 K CB -0.162 32.343 32.500 0.008 0.000 0.714 149 K HN 0.549 nan 8.250 nan 0.000 0.440 150 Q N 0.370 120.170 119.800 0.001 0.000 2.084 150 Q HA -0.244 4.121 4.340 0.042 0.000 0.202 150 Q C 2.069 178.066 176.000 -0.004 0.000 0.978 150 Q CA 1.606 57.410 55.803 0.001 0.000 0.844 150 Q CB -0.050 28.691 28.738 0.005 0.000 0.898 150 Q HN 0.084 nan 8.270 nan 0.000 0.426 151 R N 0.374 120.869 120.500 -0.009 0.000 2.092 151 R HA -0.015 4.350 4.340 0.042 0.000 0.231 151 R C 2.176 178.461 176.300 -0.026 0.000 1.119 151 R CA 1.199 57.290 56.100 -0.015 0.000 0.970 151 R CB -0.489 29.802 30.300 -0.016 0.000 0.864 151 R HN 0.381 nan 8.270 nan 0.000 0.440 152 L N 0.259 121.464 121.223 -0.031 0.000 2.046 152 L HA -0.145 4.221 4.340 0.042 0.000 0.208 152 L C 2.293 179.147 176.870 -0.026 0.000 1.077 152 L CA 1.611 56.426 54.840 -0.042 0.000 0.747 152 L CB -0.404 41.629 42.059 -0.043 0.000 0.896 152 L HN 0.180 nan 8.230 nan 0.000 0.432 153 K N 0.126 120.518 120.400 -0.014 0.000 2.057 153 K HA -0.195 4.150 4.320 0.042 0.000 0.207 153 K C 1.948 178.542 176.600 -0.010 0.000 1.049 153 K CA 1.481 57.763 56.287 -0.008 0.000 0.931 153 K CB -0.166 32.333 32.500 -0.002 0.000 0.714 153 K HN 0.403 nan 8.250 nan 0.000 0.440 154 E N 0.840 121.034 120.200 -0.011 0.000 2.118 154 E HA -0.179 4.197 4.350 0.042 0.000 0.195 154 E C 1.807 178.399 176.600 -0.013 0.000 0.992 154 E CA 0.965 57.359 56.400 -0.010 0.000 0.804 154 E CB -0.146 29.549 29.700 -0.009 0.000 0.741 154 E HN 0.261 nan 8.360 nan 0.000 0.458 155 L N -0.406 120.805 121.223 -0.020 0.000 2.610 155 L HA 0.092 4.457 4.340 0.042 0.000 0.232 155 L C 1.325 178.181 176.870 -0.024 0.000 1.149 155 L CA 0.467 55.292 54.840 -0.025 0.000 0.872 155 L CB 0.038 42.074 42.059 -0.038 0.000 0.992 155 L HN 0.277 nan 8.230 nan 0.000 0.447 156 G N -0.066 108.722 108.800 -0.020 0.000 2.130 156 G HA2 -0.250 3.735 3.960 0.042 0.000 0.216 156 G HA3 -0.250 3.735 3.960 0.042 0.000 0.216 156 G C -0.193 174.694 174.900 -0.022 0.000 0.999 156 G CA 0.046 45.136 45.100 -0.017 0.000 0.686 156 G HN 0.332 nan 8.290 nan 0.000 0.515 157 D N 0.312 120.697 120.400 -0.025 0.000 2.427 157 D HA 0.492 5.158 4.640 0.042 0.000 0.226 157 D C 1.067 177.364 176.300 -0.005 0.000 1.076 157 D CA -0.685 53.301 54.000 -0.023 0.000 0.849 157 D CB 0.617 41.389 40.800 -0.045 0.000 1.052 157 D HN 0.094 nan 8.370 nan 0.000 0.515 158 K N 2.865 123.267 120.400 0.004 0.000 2.399 158 K HA 0.151 4.496 4.320 0.042 0.000 0.204 158 K C 0.985 177.602 176.600 0.028 0.000 1.023 158 K CA -0.123 56.172 56.287 0.013 0.000 1.127 158 K CB 1.068 33.572 32.500 0.008 0.000 0.856 158 K HN 0.229 nan 8.250 nan 0.000 0.514 159 V N 0.621 120.560 119.914 0.041 0.000 2.627 159 V HA -0.016 4.130 4.120 0.042 0.000 0.239 159 V C 0.643 176.810 176.094 0.121 0.000 1.077 159 V CA 0.711 63.054 62.300 0.071 0.000 1.103 159 V CB -0.099 31.767 31.823 0.072 0.000 0.802 159 V HN 0.137 nan 8.190 nan 0.000 0.482 160 T N 3.157 117.800 114.554 0.148 0.000 2.778 160 T HA -0.033 4.343 4.350 0.042 0.000 0.282 160 T C 0.236 175.059 174.700 0.205 0.000 0.983 160 T CA 0.696 62.936 62.100 0.234 0.000 1.193 160 T CB -0.465 68.478 68.868 0.124 0.000 0.938 160 T HN 0.345 nan 8.240 nan 0.000 0.523 161 N N 5.116 123.984 118.700 0.280 0.000 3.044 161 N HA 0.255 5.020 4.740 0.042 0.000 0.254 161 N C -2.654 172.978 175.510 0.203 0.000 1.253 161 N CA -2.254 50.905 53.050 0.181 0.000 0.944 161 N CB 0.733 39.288 38.487 0.114 0.000 1.217 161 N HN 0.250 nan 8.380 nan 0.000 0.498 162 P HA 0.068 nan 4.420 nan 0.000 0.276 162 P C 0.025 177.357 177.300 0.053 0.000 1.253 162 P CA -0.075 63.123 63.100 0.163 0.000 0.766 162 P CB 1.955 33.712 31.700 0.095 0.000 0.845 163 V N 3.995 123.927 119.914 0.030 0.000 3.103 163 V HA 0.185 4.331 4.120 0.042 0.000 0.229 163 V C 1.121 177.201 176.094 -0.022 0.000 1.304 163 V CA 0.794 63.097 62.300 0.005 0.000 1.298 163 V CB -0.021 31.816 31.823 0.022 0.000 1.093 163 V HN 0.419 nan 8.190 nan 0.000 0.489 164 R N -1.162 119.331 120.500 -0.011 0.000 2.720 164 R HA 0.565 4.930 4.340 0.042 0.000 0.272 164 R C -1.321 174.949 176.300 -0.050 0.000 0.991 164 R CA -0.517 55.594 56.100 0.018 0.000 1.010 164 R CB 1.388 31.740 30.300 0.088 0.000 1.141 164 R HN 0.177 nan 8.270 nan 0.000 0.494 165 Y N 0.610 120.965 120.300 0.092 0.000 2.340 165 Y HA 0.090 4.664 4.550 0.040 0.000 0.327 165 Y C 0.948 176.908 175.900 0.101 0.000 1.321 165 Y CA -0.207 57.948 58.100 0.092 0.000 1.433 165 Y CB 0.753 39.258 38.460 0.075 0.000 1.373 165 Y HN 0.300 nan 8.280 nan 0.000 0.538 166 E N 1.757 122.128 120.200 0.286 0.000 2.392 166 E HA 0.025 4.400 4.350 0.042 0.000 0.264 166 E C 0.658 177.377 176.600 0.198 0.000 1.024 166 E CA 0.290 56.810 56.400 0.200 0.000 0.903 166 E CB 0.845 30.652 29.700 0.178 0.000 0.963 166 E HN 0.664 nan 8.360 nan 0.000 0.432 167 I N -0.940 119.735 120.570 0.175 0.000 3.956 167 I HA 0.080 4.276 4.170 0.042 0.000 0.333 167 I C 1.215 177.429 176.117 0.162 0.000 1.302 167 I CA -0.020 61.363 61.300 0.138 0.000 1.122 167 I CB 0.078 38.144 38.000 0.110 0.000 1.013 167 I HN 0.282 nan 8.210 nan 0.000 0.405 168 E N 2.121 122.477 120.200 0.258 0.000 2.209 168 E HA -0.201 4.174 4.350 0.042 0.000 0.196 168 E C 2.088 178.856 176.600 0.280 0.000 0.993 168 E CA 1.779 58.407 56.400 0.379 0.000 0.819 168 E CB -0.295 29.560 29.700 0.258 0.000 0.745 168 E HN 0.720 nan 8.360 nan 0.000 0.477 169 L N -0.441 120.874 121.223 0.154 0.000 2.450 169 L HA -0.068 4.297 4.340 0.042 0.000 0.224 169 L C 1.167 178.043 176.870 0.009 0.000 1.149 169 L CA 1.482 56.367 54.840 0.075 0.000 0.816 169 L CB -0.209 41.893 42.059 0.072 0.000 0.932 169 L HN -0.020 nan 8.230 nan 0.000 0.449 170 N N -1.155 117.526 118.700 -0.031 0.000 2.353 170 N HA 0.001 4.766 4.740 0.042 0.000 0.185 170 N C -0.283 175.104 175.510 -0.205 0.000 1.098 170 N CA 0.260 53.222 53.050 -0.147 0.000 0.872 170 N CB 0.010 38.369 38.487 -0.214 0.000 0.970 170 N HN 0.440 nan 8.380 nan 0.000 0.467 171 Y N 1.286 121.622 120.300 0.060 0.000 2.570 171 Y HA 0.053 4.623 4.550 0.033 0.000 0.336 171 Y C 0.057 176.015 175.900 0.096 0.000 1.284 171 Y CA -0.716 57.426 58.100 0.071 0.000 1.761 171 Y CB -0.969 37.516 38.460 0.041 0.000 1.724 171 Y HN 0.041 nan 8.280 nan 0.000 0.455 172 Y N 1.630 121.977 120.300 0.077 0.000 2.377 172 Y HA 0.396 4.969 4.550 0.039 0.000 0.330 172 Y C -0.041 175.923 175.900 0.107 0.000 1.108 172 Y CA -0.583 57.541 58.100 0.040 0.000 1.308 172 Y CB 0.983 39.436 38.460 -0.011 0.000 1.216 172 Y HN 0.284 nan 8.280 nan 0.000 0.518 173 S N 7.249 122.555 115.700 -0.658 0.000 2.594 173 S HA 0.423 4.918 4.470 0.042 0.000 0.296 173 S C -2.148 171.841 174.600 -1.019 0.000 1.124 173 S CA -1.705 56.079 58.200 -0.693 0.000 1.011 173 S CB 1.602 64.644 63.200 -0.263 0.000 1.016 173 S HN 0.592 nan 8.310 nan 0.000 0.485 174 P HA -0.105 nan 4.420 nan 0.000 0.221 174 P C 0.751 177.831 177.300 -0.366 0.000 1.145 174 P CA 0.987 63.655 63.100 -0.719 0.000 0.795 174 P CB 0.071 31.370 31.700 -0.669 0.000 0.775 175 K N -1.516 118.695 120.400 -0.314 0.000 2.487 175 K HA 0.120 4.465 4.320 0.042 0.000 0.192 175 K C 0.544 177.059 176.600 -0.140 0.000 1.027 175 K CA 0.231 56.408 56.287 -0.183 0.000 1.054 175 K CB -0.251 32.166 32.500 -0.140 0.000 0.824 175 K HN -0.099 nan 8.250 nan 0.000 0.510 176 S N 0.622 116.226 115.700 -0.160 0.000 2.526 176 S HA 0.346 4.841 4.470 0.042 0.000 0.293 176 S C 0.141 174.711 174.600 -0.049 0.000 1.092 176 S CA -0.966 57.179 58.200 -0.091 0.000 0.980 176 S CB 0.966 64.119 63.200 -0.077 0.000 1.048 176 S HN 0.289 nan 8.310 nan 0.000 0.483 177 K N 2.869 123.254 120.400 -0.026 0.000 2.444 177 K HA 0.183 4.528 4.320 0.042 0.000 0.193 177 K C -0.202 176.398 176.600 -0.001 0.000 1.024 177 K CA 0.073 56.356 56.287 -0.006 0.000 1.077 177 K CB -0.462 32.036 32.500 -0.004 0.000 0.833 177 K HN 0.418 nan 8.250 nan 0.000 0.517 178 K N 2.987 123.384 120.400 -0.005 0.000 2.419 178 K HA -0.038 4.308 4.320 0.042 0.000 0.282 178 K C -0.559 176.005 176.600 -0.060 0.000 1.056 178 K CA 0.435 56.718 56.287 -0.008 0.000 1.035 178 K CB 0.132 32.635 32.500 0.005 0.000 0.921 178 K HN 0.180 nan 8.250 nan 0.000 0.472 179 D N 1.355 121.701 120.400 -0.090 0.000 2.746 179 D HA -0.149 4.516 4.640 0.042 0.000 0.236 179 D C -0.285 175.515 176.300 -0.835 0.000 1.129 179 D CA 1.390 55.182 54.000 -0.345 0.000 0.691 179 D CB -1.354 39.271 40.800 -0.291 0.000 1.077 179 D HN 0.715 nan 8.370 nan 0.000 0.432 180 T N -3.825 110.524 114.554 -0.341 0.000 2.916 180 T HA 0.754 5.129 4.350 0.042 0.000 0.292 180 T C -0.229 174.575 174.700 0.175 0.000 1.064 180 T CA -0.472 61.483 62.100 -0.241 0.000 1.011 180 T CB 3.338 72.149 68.868 -0.096 0.000 1.152 180 T HN 0.090 nan 8.240 nan 0.000 0.510 181 S N -0.352 115.511 115.700 0.271 0.000 2.672 181 S HA 0.798 5.293 4.470 0.042 0.000 0.271 181 S C -1.039 173.808 174.600 0.411 0.000 1.171 181 S CA -0.315 58.136 58.200 0.419 0.000 0.817 181 S CB 1.306 64.925 63.200 0.699 0.000 1.150 181 S HN 1.419 nan 8.310 nan 0.000 0.478 182 T N 0.055 114.844 114.554 0.393 0.000 2.932 182 T HA 0.632 5.008 4.350 0.042 0.000 0.289 182 T C -2.434 172.468 174.700 0.336 0.000 1.039 182 T CA -1.852 60.466 62.100 0.364 0.000 1.024 182 T CB 1.252 70.227 68.868 0.179 0.000 1.090 182 T HN 0.286 nan 8.240 nan 0.000 0.496 183 P HA -0.037 nan 4.420 nan 0.000 0.216 183 P C 1.604 178.844 177.300 -0.099 0.000 1.150 183 P CA 1.443 64.464 63.100 -0.132 0.000 0.837 183 P CB -0.190 31.444 31.700 -0.111 0.000 0.786 184 A N 0.010 122.750 122.820 -0.133 0.000 1.873 184 A HA -0.092 4.254 4.320 0.042 0.000 0.215 184 A C 2.332 179.644 177.584 -0.453 0.000 1.186 184 A CA 2.123 53.832 52.037 -0.546 0.000 0.616 184 A CB -1.636 17.192 19.000 -0.288 0.000 0.823 184 A HN 0.181 nan 8.150 nan 0.000 0.442 185 A N -1.178 121.560 122.820 -0.137 0.000 1.865 185 A HA -0.097 4.249 4.320 0.042 0.000 0.217 185 A C 2.085 179.659 177.584 -0.018 0.000 1.191 185 A CA 1.724 53.730 52.037 -0.052 0.000 0.623 185 A CB -0.882 18.152 19.000 0.056 0.000 0.826 185 A HN 0.551 nan 8.150 nan 0.000 0.444 186 F N 0.774 120.698 119.950 -0.044 0.000 2.095 186 F HA -0.096 4.456 4.527 0.043 0.000 0.298 186 F C 2.510 178.260 175.800 -0.082 0.000 1.104 186 F CA 1.783 59.775 58.000 -0.013 0.000 1.232 186 F CB -0.653 38.418 39.000 0.119 0.000 0.987 186 F HN 0.245 nan 8.300 nan 0.000 0.475 187 G N -0.678 108.152 108.800 0.050 0.000 2.422 187 G HA2 -0.270 3.716 3.960 0.042 0.000 0.218 187 G HA3 -0.270 3.716 3.960 0.042 0.000 0.218 187 G C 1.701 176.582 174.900 -0.031 0.000 1.146 187 G CA 0.870 45.994 45.100 0.041 0.000 0.769 187 G HN 0.296 nan 8.290 nan 0.000 0.547 188 K N -0.328 119.959 120.400 -0.187 0.000 2.155 188 K HA 0.023 4.368 4.320 0.042 0.000 0.203 188 K C 2.754 179.314 176.600 -0.068 0.000 1.052 188 K CA 1.270 57.495 56.287 -0.104 0.000 0.948 188 K CB -0.124 32.284 32.500 -0.154 0.000 0.728 188 K HN 0.175 nan 8.250 nan 0.000 0.448 189 T N 1.544 116.026 114.554 -0.120 0.000 2.701 189 T HA -0.071 4.304 4.350 0.042 0.000 0.263 189 T C 1.713 176.347 174.700 -0.110 0.000 1.040 189 T CA 1.033 63.046 62.100 -0.144 0.000 1.147 189 T CB -0.172 68.549 68.868 -0.245 0.000 0.865 189 T HN 0.084 nan 8.240 nan 0.000 0.426 190 L N 1.398 122.552 121.223 -0.116 0.000 2.079 190 L HA -0.161 4.205 4.340 0.042 0.000 0.210 190 L C 2.568 179.558 176.870 0.201 0.000 1.081 190 L CA 1.254 56.128 54.840 0.056 0.000 0.752 190 L CB -0.630 41.469 42.059 0.066 0.000 0.896 190 L HN 0.286 nan 8.230 nan 0.000 0.433 191 N N 0.479 119.257 118.700 0.129 0.000 2.084 191 N HA -0.195 4.570 4.740 0.042 0.000 0.190 191 N C 1.778 177.338 175.510 0.084 0.000 1.030 191 N CA 1.561 54.702 53.050 0.151 0.000 0.849 191 N CB 0.028 38.579 38.487 0.106 0.000 1.012 191 N HN 0.159 nan 8.380 nan 0.000 0.423 192 K N -0.275 120.147 120.400 0.036 0.000 2.097 192 K HA -0.022 4.324 4.320 0.042 0.000 0.205 192 K C 2.023 178.624 176.600 0.001 0.000 1.050 192 K CA 0.829 57.122 56.287 0.010 0.000 0.938 192 K CB -0.115 32.379 32.500 -0.009 0.000 0.718 192 K HN 0.221 nan 8.250 nan 0.000 0.442 193 L N 0.159 121.380 121.223 -0.003 0.000 2.023 193 L HA -0.146 4.219 4.340 0.042 0.000 0.205 193 L C 2.068 178.926 176.870 -0.019 0.000 1.073 193 L CA 1.287 56.119 54.840 -0.014 0.000 0.745 193 L CB -0.072 41.971 42.059 -0.027 0.000 0.900 193 L HN 0.142 nan 8.230 nan 0.000 0.435 194 I N -1.614 118.950 120.570 -0.011 0.000 2.962 194 I HA 0.027 4.222 4.170 0.042 0.000 0.246 194 I C 2.540 178.562 176.117 -0.158 0.000 1.091 194 I CA 0.787 62.016 61.300 -0.120 0.000 1.469 194 I CB -0.506 37.335 38.000 -0.264 0.000 1.324 194 I HN -0.002 nan 8.210 nan 0.000 0.461 195 A N 0.066 122.833 122.820 -0.089 0.000 1.948 195 A HA -0.200 4.145 4.320 0.042 0.000 0.220 195 A C 1.364 178.944 177.584 -0.008 0.000 1.177 195 A CA 1.916 53.935 52.037 -0.029 0.000 0.636 195 A CB -0.561 18.564 19.000 0.208 0.000 0.815 195 A HN 0.606 nan 8.150 nan 0.000 0.449 196 N N -1.589 117.115 118.700 0.007 0.000 2.700 196 N HA 0.350 5.115 4.740 0.042 0.000 0.242 196 N C -0.040 175.470 175.510 -0.000 0.000 1.541 196 N CA 0.294 53.346 53.050 0.003 0.000 0.764 196 N CB 0.253 38.750 38.487 0.016 0.000 1.319 196 N HN 0.348 nan 8.380 nan 0.000 0.518 197 G N 0.576 109.369 108.800 -0.012 0.000 3.264 197 G HA2 0.232 4.217 3.960 0.042 0.000 0.168 197 G HA3 0.232 4.217 3.960 0.042 0.000 0.168 197 G C 0.142 175.035 174.900 -0.011 0.000 1.145 197 G CA -0.298 44.796 45.100 -0.010 0.000 0.855 197 G HN 0.246 nan 8.290 nan 0.000 0.629 198 K N 0.429 120.823 120.400 -0.009 0.000 2.437 198 K HA 0.324 4.669 4.320 0.042 0.000 0.205 198 K C 0.188 176.786 176.600 -0.003 0.000 1.026 198 K CA -0.242 56.042 56.287 -0.005 0.000 1.153 198 K CB 0.170 32.669 32.500 -0.002 0.000 0.863 198 K HN 0.223 nan 8.250 nan 0.000 0.502 199 L N 2.770 123.989 121.223 -0.008 0.000 2.417 199 L HA 0.071 4.437 4.340 0.042 0.000 0.268 199 L C 1.036 177.904 176.870 -0.004 0.000 1.158 199 L CA -0.331 54.508 54.840 -0.001 0.000 0.819 199 L CB 0.960 43.015 42.059 -0.007 0.000 1.112 199 L HN 0.236 nan 8.230 nan 0.000 0.458 200 S N 1.535 117.239 115.700 0.006 0.000 2.617 200 S HA 0.069 4.564 4.470 0.042 0.000 0.259 200 S C 0.865 175.449 174.600 -0.026 0.000 1.301 200 S CA -0.490 57.707 58.200 -0.005 0.000 0.984 200 S CB 1.225 64.430 63.200 0.008 0.000 0.954 200 S HN 0.589 nan 8.310 nan 0.000 0.572 201 K N 0.799 121.173 120.400 -0.043 0.000 2.002 201 K HA -0.078 4.268 4.320 0.042 0.000 0.209 201 K C 2.057 178.597 176.600 -0.100 0.000 1.048 201 K CA 2.001 58.248 56.287 -0.066 0.000 0.930 201 K CB -0.797 31.662 32.500 -0.068 0.000 0.714 201 K HN 0.732 nan 8.250 nan 0.000 0.438 202 E N 0.320 120.430 120.200 -0.150 0.000 2.070 202 E HA -0.170 4.205 4.350 0.042 0.000 0.197 202 E C 1.793 178.262 176.600 -0.219 0.000 1.004 202 E CA 1.592 57.798 56.400 -0.323 0.000 0.805 202 E CB -0.285 29.116 29.700 -0.499 0.000 0.744 202 E HN 0.279 nan 8.360 nan 0.000 0.451 203 N N 0.040 118.721 118.700 -0.031 0.000 2.331 203 N HA -0.094 4.672 4.740 0.042 0.000 0.180 203 N C 1.460 177.046 175.510 0.127 0.000 1.019 203 N CA 0.742 53.883 53.050 0.151 0.000 0.881 203 N CB -0.031 38.556 38.487 0.167 0.000 0.972 203 N HN 0.101 nan 8.380 nan 0.000 0.435 204 K N 0.945 121.354 120.400 0.016 0.000 2.025 204 K HA -0.042 4.304 4.320 0.042 0.000 0.207 204 K C 1.542 178.114 176.600 -0.047 0.000 1.049 204 K CA 0.972 57.235 56.287 -0.039 0.000 0.933 204 K CB 0.221 32.678 32.500 -0.072 0.000 0.714 204 K HN -0.119 nan 8.250 nan 0.000 0.438 205 K N 0.395 120.767 120.400 -0.046 0.000 2.063 205 K HA -0.176 4.170 4.320 0.042 0.000 0.208 205 K C 1.962 178.569 176.600 0.013 0.000 1.048 205 K CA 1.258 57.514 56.287 -0.051 0.000 0.928 205 K CB -0.684 31.769 32.500 -0.080 0.000 0.713 205 K HN 0.204 nan 8.250 nan 0.000 0.442 206 F N 1.881 121.778 119.950 -0.089 0.000 2.069 206 F HA -0.206 4.346 4.527 0.042 0.000 0.298 206 F C 2.061 177.865 175.800 0.008 0.000 1.113 206 F CA 1.094 59.087 58.000 -0.012 0.000 1.214 206 F CB -0.617 38.428 39.000 0.076 0.000 0.978 206 F HN -0.041 nan 8.300 nan 0.000 0.474 207 L N 0.522 121.606 121.223 -0.232 0.000 2.017 207 L HA -0.163 4.202 4.340 0.042 0.000 0.208 207 L C 2.195 178.936 176.870 -0.216 0.000 1.073 207 L CA 1.823 56.471 54.840 -0.321 0.000 0.745 207 L CB -1.015 40.965 42.059 -0.133 0.000 0.894 207 L HN 0.291 nan 8.230 nan 0.000 0.432 208 L N -0.814 120.320 121.223 -0.148 0.000 2.083 208 L HA -0.200 4.165 4.340 0.042 0.000 0.209 208 L C 2.217 179.040 176.870 -0.079 0.000 1.083 208 L CA 1.188 55.967 54.840 -0.101 0.000 0.752 208 L CB -0.862 41.130 42.059 -0.112 0.000 0.899 208 L HN 0.262 nan 8.230 nan 0.000 0.433 209 D N 0.239 120.583 120.400 -0.093 0.000 2.144 209 D HA -0.158 4.508 4.640 0.042 0.000 0.199 209 D C 2.396 178.651 176.300 -0.075 0.000 0.984 209 D CA 1.139 55.099 54.000 -0.066 0.000 0.834 209 D CB -0.161 40.621 40.800 -0.029 0.000 0.955 209 D HN 0.261 nan 8.370 nan 0.000 0.465 210 L N -0.237 120.900 121.223 -0.144 0.000 2.046 210 L HA -0.120 4.246 4.340 0.042 0.000 0.208 210 L C 2.492 179.321 176.870 -0.069 0.000 1.077 210 L CA 0.886 55.645 54.840 -0.135 0.000 0.747 210 L CB -0.296 41.612 42.059 -0.252 0.000 0.896 210 L HN 0.043 nan 8.230 nan 0.000 0.432 211 M N -0.857 118.715 119.600 -0.046 0.000 2.254 211 M HA -0.152 4.353 4.480 0.042 0.000 0.265 211 M C 2.231 178.552 176.300 0.034 0.000 1.066 211 M CA 1.455 56.767 55.300 0.019 0.000 1.123 211 M CB -0.165 32.485 32.600 0.083 0.000 1.388 211 M HN 0.198 nan 8.290 nan 0.000 0.425 212 L N 0.160 121.396 121.223 0.022 0.000 2.093 212 L HA -0.199 4.166 4.340 0.042 0.000 0.208 212 L C 1.788 178.662 176.870 0.007 0.000 1.085 212 L CA 0.896 55.751 54.840 0.024 0.000 0.755 212 L CB -0.550 41.507 42.059 -0.003 0.000 0.904 212 L HN 0.375 nan 8.230 nan 0.000 0.435 213 N N -0.264 118.430 118.700 -0.011 0.000 2.336 213 N HA -0.044 4.721 4.740 0.042 0.000 0.189 213 N C 0.360 175.851 175.510 -0.031 0.000 1.113 213 N CA 0.049 53.089 53.050 -0.016 0.000 0.858 213 N CB -0.391 38.088 38.487 -0.015 0.000 0.970 213 N HN 0.244 nan 8.380 nan 0.000 0.471 214 N N 2.195 120.875 118.700 -0.033 0.000 2.414 214 N HA -0.073 4.692 4.740 0.042 0.000 0.268 214 N C 0.738 176.221 175.510 -0.045 0.000 1.286 214 N CA 0.284 53.302 53.050 -0.053 0.000 0.896 214 N CB 0.595 39.063 38.487 -0.032 0.000 1.093 214 N HN -0.212 nan 8.380 nan 0.000 0.480 215 K N 1.879 122.239 120.400 -0.066 0.000 2.444 215 K HA 0.092 4.438 4.320 0.042 0.000 0.193 215 K C 0.941 177.518 176.600 -0.039 0.000 1.024 215 K CA 0.276 56.536 56.287 -0.045 0.000 1.077 215 K CB 0.074 32.547 32.500 -0.046 0.000 0.833 215 K HN 0.532 nan 8.250 nan 0.000 0.517 216 S N 0.029 115.701 115.700 -0.046 0.000 2.461 216 S HA -0.031 4.465 4.470 0.042 0.000 0.228 216 S C 1.666 176.252 174.600 -0.023 0.000 1.005 216 S CA 0.936 59.117 58.200 -0.032 0.000 0.942 216 S CB 0.117 63.298 63.200 -0.031 0.000 0.776 216 S HN 0.440 nan 8.310 nan 0.000 0.514 217 G N 0.768 109.557 108.800 -0.017 0.000 3.523 217 G HA2 0.126 4.111 3.960 0.042 0.000 0.270 217 G HA3 0.126 4.111 3.960 0.042 0.000 0.270 217 G C 0.265 175.157 174.900 -0.013 0.000 1.134 217 G CA -0.265 44.827 45.100 -0.014 0.000 0.825 217 G HN 0.211 nan 8.290 nan 0.000 0.534 218 D N 0.827 121.218 120.400 -0.013 0.000 2.178 218 D HA -0.099 4.566 4.640 0.042 0.000 0.202 218 D C 2.679 178.970 176.300 -0.015 0.000 0.974 218 D CA 1.588 55.581 54.000 -0.011 0.000 0.841 218 D CB 0.036 40.830 40.800 -0.010 0.000 0.953 218 D HN 0.417 nan 8.370 nan 0.000 0.478 219 T N -2.350 112.192 114.554 -0.020 0.000 3.169 219 T HA 0.239 4.615 4.350 0.042 0.000 0.250 219 T C 1.280 175.958 174.700 -0.036 0.000 1.111 219 T CA -0.009 62.076 62.100 -0.025 0.000 1.010 219 T CB 0.031 68.883 68.868 -0.025 0.000 0.984 219 T HN -0.015 nan 8.240 nan 0.000 0.537 220 L N -0.761 120.441 121.223 -0.035 0.000 2.777 220 L HA 0.546 4.911 4.340 0.042 0.000 0.218 220 L C 2.032 178.875 176.870 -0.045 0.000 1.960 220 L CA -1.036 53.776 54.840 -0.047 0.000 2.783 220 L CB -0.249 41.783 42.059 -0.044 0.000 2.715 220 L HN -0.109 nan 8.230 nan 0.000 0.652 221 I N 0.368 120.911 120.570 -0.044 0.000 2.185 221 I HA -0.354 3.842 4.170 0.042 0.000 0.246 221 I C 2.473 178.577 176.117 -0.023 0.000 1.088 221 I CA 1.722 62.998 61.300 -0.040 0.000 1.347 221 I CB -0.311 37.665 38.000 -0.040 0.000 1.041 221 I HN 0.471 nan 8.210 nan 0.000 0.415 222 K N 0.284 120.679 120.400 -0.008 0.000 2.152 222 K HA -0.274 4.071 4.320 0.042 0.000 0.206 222 K C 1.679 178.275 176.600 -0.007 0.000 1.048 222 K CA 2.031 58.322 56.287 0.006 0.000 0.933 222 K CB -0.173 32.333 32.500 0.009 0.000 0.721 222 K HN 0.287 nan 8.250 nan 0.000 0.447 223 D N -1.216 119.172 120.400 -0.020 0.000 2.234 223 D HA -0.054 4.611 4.640 0.042 0.000 0.205 223 D C 1.576 177.854 176.300 -0.037 0.000 0.962 223 D CA 1.103 55.088 54.000 -0.025 0.000 0.855 223 D CB 0.158 40.943 40.800 -0.026 0.000 0.951 223 D HN 0.247 nan 8.370 nan 0.000 0.500 224 G N -0.175 108.596 108.800 -0.048 0.000 2.921 224 G HA2 0.175 4.160 3.960 0.042 0.000 0.213 224 G HA3 0.175 4.160 3.960 0.042 0.000 0.213 224 G C 0.599 175.442 174.900 -0.095 0.000 1.143 224 G CA 0.446 45.508 45.100 -0.064 0.000 0.764 224 G HN 0.255 nan 8.290 nan 0.000 0.542 225 V N -1.767 118.085 119.914 -0.103 0.000 2.997 225 V HA 0.657 4.802 4.120 0.042 0.000 0.311 225 V C -2.493 173.459 176.094 -0.237 0.000 1.066 225 V CA -2.523 59.654 62.300 -0.205 0.000 1.039 225 V CB 1.297 33.039 31.823 -0.136 0.000 1.081 225 V HN -0.092 nan 8.190 nan 0.000 0.467 226 P HA 0.235 nan 4.420 nan 0.000 0.269 226 P C 0.286 177.536 177.300 -0.082 0.000 1.215 226 P CA -0.359 62.569 63.100 -0.286 0.000 0.780 226 P CB 0.385 31.820 31.700 -0.442 0.000 0.898 227 K N 1.291 121.688 120.400 -0.005 0.000 2.442 227 K HA -0.105 4.240 4.320 0.042 0.000 0.198 227 K C 0.943 177.614 176.600 0.118 0.000 1.044 227 K CA 1.116 57.433 56.287 0.051 0.000 0.948 227 K CB -0.425 32.092 32.500 0.029 0.000 0.762 227 K HN 0.418 nan 8.250 nan 0.000 0.472 228 D N -0.452 120.066 120.400 0.196 0.000 2.183 228 D HA -0.121 4.545 4.640 0.042 0.000 0.203 228 D C 0.053 176.535 176.300 0.304 0.000 0.969 228 D CA 0.695 54.847 54.000 0.253 0.000 0.842 228 D CB 0.036 41.035 40.800 0.331 0.000 0.957 228 D HN 0.056 nan 8.370 nan 0.000 0.484 229 Y N 1.672 121.993 120.300 0.035 0.000 2.402 229 Y HA 0.150 4.725 4.550 0.042 0.000 0.333 229 Y C 1.087 177.026 175.900 0.067 0.000 1.076 229 Y CA -0.360 57.771 58.100 0.052 0.000 1.299 229 Y CB 0.341 38.821 38.460 0.033 0.000 1.197 229 Y HN -0.377 nan 8.280 nan 0.000 0.517 230 K N 2.908 123.420 120.400 0.188 0.000 2.234 230 K HA 0.514 4.860 4.320 0.042 0.000 0.282 230 K C -1.042 175.704 176.600 0.244 0.000 1.039 230 K CA -0.628 55.763 56.287 0.172 0.000 0.928 230 K CB 1.463 34.025 32.500 0.104 0.000 1.039 230 K HN 0.318 nan 8.250 nan 0.000 0.470 231 V N 2.071 122.094 119.914 0.181 0.000 2.444 231 V HA 0.363 4.509 4.120 0.042 0.000 0.294 231 V C -0.521 175.669 176.094 0.160 0.000 1.022 231 V CA -0.956 61.444 62.300 0.167 0.000 0.850 231 V CB 1.534 33.418 31.823 0.103 0.000 0.992 231 V HN 0.859 nan 8.190 nan 0.000 0.426 232 A N 4.809 127.764 122.820 0.224 0.000 2.273 232 A HA 0.746 5.091 4.320 0.042 0.000 0.320 232 A C -0.293 177.410 177.584 0.198 0.000 1.358 232 A CA -0.478 51.692 52.037 0.221 0.000 0.910 232 A CB 0.210 19.410 19.000 0.333 0.000 1.159 232 A HN 0.870 nan 8.150 nan 0.000 0.526 233 D N 1.399 121.870 120.400 0.118 0.000 2.533 233 D HA 0.684 5.349 4.640 0.042 0.000 0.247 233 D C -0.977 175.371 176.300 0.079 0.000 1.056 233 D CA -0.717 53.334 54.000 0.085 0.000 1.054 233 D CB 1.725 42.547 40.800 0.037 0.000 1.400 233 D HN 0.154 nan 8.370 nan 0.000 0.533 234 K N 0.273 120.717 120.400 0.072 0.000 2.581 234 K HA 0.350 4.695 4.320 0.042 0.000 0.249 234 K C -1.051 175.583 176.600 0.055 0.000 0.966 234 K CA -0.433 55.897 56.287 0.072 0.000 0.811 234 K CB 1.573 34.138 32.500 0.109 0.000 1.223 234 K HN 0.553 nan 8.250 nan 0.000 0.438 235 S N 1.265 116.984 115.700 0.031 0.000 2.738 235 S HA 0.942 5.437 4.470 0.042 0.000 0.284 235 S C 0.191 174.797 174.600 0.011 0.000 1.146 235 S CA -0.423 57.785 58.200 0.013 0.000 0.997 235 S CB 1.592 64.786 63.200 -0.009 0.000 1.081 235 S HN 0.781 nan 8.310 nan 0.000 0.553 236 G N -0.824 107.966 108.800 -0.017 0.000 2.673 236 G HA2 0.546 4.531 3.960 0.042 0.000 0.292 236 G HA3 0.546 4.531 3.960 0.042 0.000 0.292 236 G C -2.140 172.718 174.900 -0.070 0.000 1.450 236 G CA -0.672 44.407 45.100 -0.035 0.000 0.837 236 G HN 0.778 nan 8.290 nan 0.000 0.505 237 Q N 0.110 119.861 119.800 -0.082 0.000 2.296 237 Q HA 0.597 4.963 4.340 0.042 0.000 0.254 237 Q C -0.273 175.666 176.000 -0.101 0.000 0.936 237 Q CA -0.683 55.065 55.803 -0.092 0.000 0.834 237 Q CB 1.872 30.560 28.738 -0.084 0.000 1.340 237 Q HN 1.087 nan 8.270 nan 0.000 0.428 238 A N 3.396 126.152 122.820 -0.106 0.000 2.280 238 A HA 0.371 4.717 4.320 0.042 0.000 0.268 238 A C 0.817 178.351 177.584 -0.084 0.000 1.111 238 A CA -0.270 51.707 52.037 -0.100 0.000 0.814 238 A CB 0.254 19.205 19.000 -0.081 0.000 1.093 238 A HN 0.938 nan 8.150 nan 0.000 0.498 239 I N -0.374 120.122 120.570 -0.124 0.000 2.353 239 I HA -0.071 4.125 4.170 0.042 0.000 0.248 239 I C 1.307 177.394 176.117 -0.050 0.000 1.119 239 I CA 1.492 62.708 61.300 -0.140 0.000 1.417 239 I CB -0.328 37.475 38.000 -0.328 0.000 1.078 239 I HN 0.790 nan 8.210 nan 0.000 0.421 240 T N -3.308 111.275 114.554 0.048 0.000 2.945 240 T HA 0.355 4.730 4.350 0.042 0.000 0.286 240 T C -0.107 174.755 174.700 0.270 0.000 1.025 240 T CA -0.482 61.673 62.100 0.091 0.000 1.039 240 T CB 1.216 70.202 68.868 0.196 0.000 1.068 240 T HN 0.225 nan 8.240 nan 0.000 0.497 241 Y N -0.113 120.265 120.300 0.130 0.000 3.305 241 Y HA -0.145 4.432 4.550 0.045 0.000 0.212 241 Y C 1.505 177.482 175.900 0.129 0.000 1.248 241 Y CA 0.688 58.884 58.100 0.160 0.000 1.359 241 Y CB -2.616 36.016 38.460 0.286 0.000 1.407 241 Y HN 1.449 nan 8.280 nan 0.000 0.572 242 A N -1.434 121.466 122.820 0.134 0.000 2.774 242 A HA -0.288 4.058 4.320 0.042 0.000 0.290 242 A C 0.944 178.577 177.584 0.082 0.000 1.484 242 A CA 1.092 53.181 52.037 0.087 0.000 0.863 242 A CB -1.681 17.372 19.000 0.089 0.000 0.989 242 A HN 0.747 nan 8.150 nan 0.000 0.554 243 S N -0.275 115.478 115.700 0.089 0.000 2.589 243 S HA 0.343 4.839 4.470 0.042 0.000 0.306 243 S C 0.364 174.925 174.600 -0.064 0.000 1.221 243 S CA 0.505 58.697 58.200 -0.013 0.000 1.159 243 S CB 0.185 63.317 63.200 -0.112 0.000 0.990 243 S HN 0.729 nan 8.310 nan 0.000 0.514 244 R N 3.403 123.862 120.500 -0.068 0.000 2.575 244 R HA 0.514 4.879 4.340 0.042 0.000 0.293 244 R C -1.192 175.057 176.300 -0.084 0.000 0.983 244 R CA -0.455 55.601 56.100 -0.075 0.000 0.887 244 R CB 0.672 30.938 30.300 -0.058 0.000 1.184 244 R HN 0.547 nan 8.270 nan 0.000 0.445 245 N N 1.945 120.604 118.700 -0.067 0.000 2.610 245 N HA 0.381 5.146 4.740 0.042 0.000 0.264 245 N C -1.808 173.703 175.510 0.001 0.000 1.348 245 N CA -0.754 52.295 53.050 -0.003 0.000 0.819 245 N CB 2.023 40.546 38.487 0.060 0.000 1.521 245 N HN 0.542 nan 8.380 nan 0.000 0.497 246 D N 0.136 120.545 120.400 0.016 0.000 2.886 246 D HA 0.443 5.108 4.640 0.042 0.000 0.216 246 D C -1.444 174.838 176.300 -0.029 0.000 1.256 246 D CA -0.419 53.577 54.000 -0.008 0.000 0.844 246 D CB 1.816 42.594 40.800 -0.036 0.000 1.669 246 D HN 0.327 nan 8.370 nan 0.000 0.513 247 V N 0.238 120.147 119.914 -0.008 0.000 2.823 247 V HA 1.082 5.228 4.120 0.042 0.000 0.312 247 V C -0.739 175.299 176.094 -0.095 0.000 1.072 247 V CA -0.508 61.760 62.300 -0.054 0.000 0.937 247 V CB 1.186 33.056 31.823 0.078 0.000 1.013 247 V HN 0.795 nan 8.190 nan 0.000 0.430 248 A N 3.089 125.767 122.820 -0.237 0.000 2.602 248 A HA 0.928 5.274 4.320 0.042 0.000 0.290 248 A C -1.690 175.555 177.584 -0.566 0.000 1.114 248 A CA -0.566 51.328 52.037 -0.237 0.000 0.683 248 A CB 1.787 20.724 19.000 -0.104 0.000 1.281 248 A HN 0.949 nan 8.150 nan 0.000 0.416 249 F N 0.851 120.766 119.950 -0.058 0.000 2.434 249 F HA 0.503 5.055 4.527 0.042 0.000 0.355 249 F C -0.107 175.549 175.800 -0.241 0.000 1.115 249 F CA -0.511 57.372 58.000 -0.195 0.000 1.010 249 F CB 2.073 41.020 39.000 -0.087 0.000 1.234 249 F HN 0.268 nan 8.300 nan 0.000 0.439 250 V N 4.059 123.814 119.914 -0.264 0.000 2.394 250 V HA 0.292 4.437 4.120 0.042 0.000 0.282 250 V C -0.887 174.990 176.094 -0.363 0.000 1.031 250 V CA -0.928 61.286 62.300 -0.145 0.000 0.881 250 V CB 0.971 32.757 31.823 -0.062 0.000 0.982 250 V HN 0.438 nan 8.190 nan 0.000 0.451 251 Y N 6.582 126.832 120.300 -0.085 0.000 2.402 251 Y HA 0.428 5.003 4.550 0.042 0.000 0.332 251 Y C -1.997 173.672 175.900 -0.385 0.000 0.960 251 Y CA -2.999 54.998 58.100 -0.171 0.000 1.228 251 Y CB 1.312 39.714 38.460 -0.097 0.000 1.120 251 Y HN 0.465 nan 8.280 nan 0.000 0.491 252 P HA -0.037 nan 4.420 nan 0.000 0.270 252 P C -0.161 176.884 177.300 -0.424 0.000 1.223 252 P CA -0.451 62.052 63.100 -0.995 0.000 0.785 252 P CB 1.070 32.317 31.700 -0.754 0.000 0.923 253 K N 1.096 121.297 120.400 -0.332 0.000 2.472 253 K HA 0.093 4.438 4.320 0.042 0.000 0.280 253 K C 1.431 177.989 176.600 -0.069 0.000 1.028 253 K CA 1.436 57.668 56.287 -0.091 0.000 1.045 253 K CB -0.757 31.753 32.500 0.017 0.000 0.902 253 K HN 0.855 nan 8.250 nan 0.000 0.478 254 G N 2.928 111.702 108.800 -0.042 0.000 2.225 254 G HA2 -0.300 3.686 3.960 0.042 0.000 0.254 254 G HA3 -0.300 3.686 3.960 0.042 0.000 0.254 254 G C 0.138 175.022 174.900 -0.026 0.000 0.988 254 G CA 0.491 45.576 45.100 -0.026 0.000 0.625 254 G HN 0.601 nan 8.290 nan 0.000 0.527 255 Q N 0.943 120.718 119.800 -0.041 0.000 2.340 255 Q HA 0.614 4.980 4.340 0.042 0.000 0.259 255 Q C 1.516 177.539 176.000 0.037 0.000 0.964 255 Q CA 0.231 56.020 55.803 -0.022 0.000 0.900 255 Q CB 0.966 29.666 28.738 -0.062 0.000 1.228 255 Q HN 0.352 nan 8.270 nan 0.000 0.449 256 S N 2.489 118.215 115.700 0.044 0.000 2.436 256 S HA -0.032 4.463 4.470 0.042 0.000 0.228 256 S C -0.032 174.667 174.600 0.166 0.000 1.014 256 S CA 0.369 58.624 58.200 0.092 0.000 0.950 256 S CB 0.055 63.275 63.200 0.033 0.000 0.784 256 S HN 0.594 nan 8.310 nan 0.000 0.504 257 E N 3.103 123.345 120.200 0.069 0.000 2.313 257 E HA 0.356 4.731 4.350 0.042 0.000 0.276 257 E C -2.339 174.208 176.600 -0.089 0.000 1.031 257 E CA -2.184 54.230 56.400 0.022 0.000 0.857 257 E CB 0.541 30.230 29.700 -0.019 0.000 1.040 257 E HN 0.257 nan 8.360 nan 0.000 0.408 258 P HA 0.275 nan 4.420 nan 0.000 0.281 258 P C -0.516 176.563 177.300 -0.370 0.000 1.281 258 P CA -0.425 62.321 63.100 -0.591 0.000 0.811 258 P CB 1.104 32.386 31.700 -0.696 0.000 1.154 259 I N 0.485 120.791 120.570 -0.440 0.000 2.362 259 I HA 0.199 4.394 4.170 0.042 0.000 0.289 259 I C 0.036 175.913 176.117 -0.400 0.000 0.994 259 I CA -1.145 59.883 61.300 -0.453 0.000 1.158 259 I CB 1.862 39.500 38.000 -0.603 0.000 1.315 259 I HN -0.021 nan 8.210 nan 0.000 0.451 260 V N 7.244 126.950 119.914 -0.348 0.000 2.488 260 V HA 0.207 4.352 4.120 0.042 0.000 0.277 260 V C -0.194 175.687 176.094 -0.355 0.000 1.046 260 V CA -0.313 61.745 62.300 -0.404 0.000 0.986 260 V CB 1.291 32.968 31.823 -0.244 0.000 0.989 260 V HN 0.386 nan 8.190 nan 0.000 0.475 261 L N 6.860 127.869 121.223 -0.356 0.000 2.404 261 L HA 0.662 5.028 4.340 0.042 0.000 0.272 261 L C -0.679 176.060 176.870 -0.218 0.000 0.980 261 L CA -0.060 54.631 54.840 -0.249 0.000 0.836 261 L CB 1.954 43.888 42.059 -0.209 0.000 1.238 261 L HN 0.405 nan 8.230 nan 0.000 0.408 262 V N 6.864 126.665 119.914 -0.189 0.000 2.409 262 V HA 0.527 4.672 4.120 0.042 0.000 0.291 262 V C -0.142 175.723 176.094 -0.381 0.000 1.020 262 V CA -0.293 61.821 62.300 -0.310 0.000 0.848 262 V CB 1.594 33.184 31.823 -0.387 0.000 0.990 262 V HN 0.610 nan 8.190 nan 0.000 0.430 263 I N 5.811 126.166 120.570 -0.357 0.000 2.420 263 I HA 0.459 4.655 4.170 0.042 0.000 0.282 263 I C -1.092 174.903 176.117 -0.203 0.000 1.019 263 I CA -0.172 60.962 61.300 -0.276 0.000 1.130 263 I CB 1.194 39.100 38.000 -0.156 0.000 1.262 263 I HN 0.338 nan 8.210 nan 0.000 0.454 264 F N 3.726 123.393 119.950 -0.472 0.000 2.443 264 F HA 0.680 5.233 4.527 0.045 0.000 0.335 264 F C 0.659 175.907 175.800 -0.919 0.000 1.104 264 F CA -1.229 56.320 58.000 -0.752 0.000 1.013 264 F CB 2.034 40.370 39.000 -1.107 0.000 1.136 264 F HN 0.343 nan 8.300 nan 0.000 0.470 265 T N 0.701 115.037 114.554 -0.362 0.000 2.916 265 T HA 0.760 5.135 4.350 0.042 0.000 0.305 265 T C -1.117 173.628 174.700 0.075 0.000 1.119 265 T CA -0.796 61.224 62.100 -0.134 0.000 1.008 265 T CB 2.570 71.399 68.868 -0.064 0.000 1.129 265 T HN 0.684 nan 8.240 nan 0.000 0.480 266 N N 0.315 119.195 118.700 0.300 0.000 2.825 266 N HA 0.609 5.374 4.740 0.042 0.000 0.253 266 N C -1.680 174.086 175.510 0.426 0.000 1.426 266 N CA -1.005 52.250 53.050 0.341 0.000 0.851 266 N CB 1.534 40.231 38.487 0.350 0.000 1.470 266 N HN 0.789 nan 8.380 nan 0.000 0.517 267 K N -1.052 119.596 120.400 0.412 0.000 2.378 267 K HA 0.424 4.769 4.320 0.042 0.000 0.244 267 K C -0.413 176.467 176.600 0.468 0.000 1.039 267 K CA -0.772 55.729 56.287 0.356 0.000 0.863 267 K CB 1.414 34.034 32.500 0.200 0.000 1.326 267 K HN 0.486 nan 8.250 nan 0.000 0.460 268 D N 0.332 120.959 120.400 0.378 0.000 2.317 268 D HA -0.026 4.640 4.640 0.042 0.000 0.211 268 D C -0.323 176.208 176.300 0.385 0.000 0.966 268 D CA 1.003 55.232 54.000 0.382 0.000 0.876 268 D CB 0.238 41.209 40.800 0.285 0.000 0.927 268 D HN 0.281 nan 8.370 nan 0.000 0.519 269 N N 0.824 119.679 118.700 0.257 0.000 2.361 269 N HA 0.064 4.830 4.740 0.042 0.000 0.302 269 N C 0.910 176.260 175.510 -0.268 0.000 1.074 269 N CA -0.345 52.747 53.050 0.070 0.000 0.850 269 N CB 2.646 41.148 38.487 0.024 0.000 1.228 269 N HN -0.135 nan 8.380 nan 0.000 0.491 270 K N 0.879 120.878 120.400 -0.668 0.000 2.074 270 K HA -0.161 4.184 4.320 0.042 0.000 0.209 270 K C 1.302 177.600 176.600 -0.503 0.000 1.048 270 K CA 1.879 57.494 56.287 -1.121 0.000 0.926 270 K CB 0.036 32.150 32.500 -0.643 0.000 0.713 270 K HN 0.602 nan 8.250 nan 0.000 0.444 271 S N 0.151 115.699 115.700 -0.252 0.000 2.593 271 S HA 0.045 4.540 4.470 0.042 0.000 0.217 271 S C -0.142 174.413 174.600 -0.075 0.000 0.966 271 S CA -0.406 57.715 58.200 -0.131 0.000 0.914 271 S CB -0.055 63.096 63.200 -0.083 0.000 0.776 271 S HN 0.151 nan 8.310 nan 0.000 0.523 272 D N 3.128 123.492 120.400 -0.060 0.000 2.472 272 D HA 0.180 4.846 4.640 0.042 0.000 0.237 272 D C -0.017 176.285 176.300 0.002 0.000 1.141 272 D CA 0.641 54.638 54.000 -0.005 0.000 0.875 272 D CB 0.584 41.410 40.800 0.042 0.000 1.192 272 D HN 0.426 nan 8.370 nan 0.000 0.450 273 K N 2.849 123.255 120.400 0.010 0.000 2.110 273 K HA 0.472 4.817 4.320 0.042 0.000 0.263 273 K C -2.272 174.340 176.600 0.020 0.000 0.975 273 K CA -1.503 54.788 56.287 0.007 0.000 0.895 273 K CB 0.939 33.442 32.500 0.005 0.000 1.060 273 K HN 0.164 nan 8.250 nan 0.000 0.448 274 P HA 0.146 nan 4.420 nan 0.000 0.278 274 P C -1.190 176.108 177.300 -0.003 0.000 1.258 274 P CA -0.643 62.459 63.100 0.003 0.000 0.811 274 P CB 0.547 32.237 31.700 -0.018 0.000 1.063 275 N N 0.898 119.585 118.700 -0.022 0.000 2.504 275 N HA 0.121 4.886 4.740 0.042 0.000 0.280 275 N C -0.108 175.343 175.510 -0.098 0.000 1.052 275 N CA -0.248 52.792 53.050 -0.017 0.000 0.887 275 N CB 0.480 39.008 38.487 0.068 0.000 1.323 275 N HN 0.081 nan 8.380 nan 0.000 0.509 276 D N 1.646 122.002 120.400 -0.073 0.000 2.311 276 D HA -0.105 4.561 4.640 0.042 0.000 0.212 276 D C 1.266 177.488 176.300 -0.130 0.000 0.972 276 D CA 0.816 54.759 54.000 -0.094 0.000 0.887 276 D CB 0.482 41.247 40.800 -0.058 0.000 0.915 276 D HN 0.456 nan 8.370 nan 0.000 0.497 277 K N 0.400 120.728 120.400 -0.120 0.000 2.209 277 K HA -0.082 4.263 4.320 0.042 0.000 0.204 277 K C 1.923 178.333 176.600 -0.317 0.000 1.048 277 K CA 0.116 56.336 56.287 -0.111 0.000 0.940 277 K CB -0.413 32.121 32.500 0.056 0.000 0.729 277 K HN 0.208 nan 8.250 nan 0.000 0.451 278 L N 1.253 122.055 121.223 -0.702 0.000 1.989 278 L HA -0.198 4.168 4.340 0.042 0.000 0.211 278 L C 1.922 178.564 176.870 -0.380 0.000 1.071 278 L CA 1.632 55.918 54.840 -0.923 0.000 0.749 278 L CB -0.629 40.907 42.059 -0.872 0.000 0.890 278 L HN -0.004 nan 8.230 nan 0.000 0.431 279 I N -0.634 119.781 120.570 -0.258 0.000 2.179 279 I HA -0.262 3.934 4.170 0.042 0.000 0.242 279 I C 2.827 178.867 176.117 -0.128 0.000 1.088 279 I CA 1.756 62.958 61.300 -0.162 0.000 1.357 279 I CB -1.209 36.717 38.000 -0.123 0.000 1.051 279 I HN 0.394 nan 8.210 nan 0.000 0.409 280 S N 0.095 115.725 115.700 -0.116 0.000 2.365 280 S HA -0.258 4.238 4.470 0.042 0.000 0.225 280 S C 2.068 176.624 174.600 -0.073 0.000 1.039 280 S CA 1.787 59.939 58.200 -0.080 0.000 1.033 280 S CB -0.287 62.876 63.200 -0.061 0.000 0.887 280 S HN 0.493 nan 8.310 nan 0.000 0.447 281 E N -0.297 119.858 120.200 -0.076 0.000 2.072 281 E HA -0.087 4.288 4.350 0.042 0.000 0.191 281 E C 2.220 178.781 176.600 -0.065 0.000 0.985 281 E CA 1.566 57.940 56.400 -0.043 0.000 0.801 281 E CB -0.442 29.271 29.700 0.022 0.000 0.750 281 E HN 0.558 nan 8.360 nan 0.000 0.452 282 T N 1.051 115.548 114.554 -0.094 0.000 2.788 282 T HA -0.118 4.258 4.350 0.042 0.000 0.268 282 T C 1.950 176.600 174.700 -0.083 0.000 1.044 282 T CA 1.193 63.233 62.100 -0.099 0.000 1.139 282 T CB -0.106 68.696 68.868 -0.110 0.000 0.867 282 T HN 0.218 nan 8.240 nan 0.000 0.454 283 A N 1.373 124.146 122.820 -0.078 0.000 1.929 283 A HA -0.009 4.337 4.320 0.042 0.000 0.216 283 A C 2.230 179.778 177.584 -0.060 0.000 1.176 283 A CA 1.463 53.462 52.037 -0.063 0.000 0.628 283 A CB -0.427 18.534 19.000 -0.064 0.000 0.816 283 A HN 0.420 nan 8.150 nan 0.000 0.444 284 K N 0.057 120.415 120.400 -0.070 0.000 2.057 284 K HA -0.115 4.231 4.320 0.042 0.000 0.207 284 K C 2.187 178.745 176.600 -0.069 0.000 1.049 284 K CA 1.596 57.837 56.287 -0.077 0.000 0.931 284 K CB -0.132 32.327 32.500 -0.068 0.000 0.714 284 K HN 0.476 nan 8.250 nan 0.000 0.440 285 S N 0.487 116.147 115.700 -0.067 0.000 2.345 285 S HA -0.118 4.378 4.470 0.042 0.000 0.220 285 S C 1.999 176.558 174.600 -0.068 0.000 1.031 285 S CA 1.357 59.512 58.200 -0.075 0.000 0.996 285 S CB -0.282 62.860 63.200 -0.096 0.000 0.882 285 S HN 0.103 nan 8.310 nan 0.000 0.445 286 V N 2.399 122.282 119.914 -0.051 0.000 2.392 286 V HA -0.180 3.966 4.120 0.042 0.000 0.249 286 V C 2.320 178.459 176.094 0.076 0.000 1.059 286 V CA 1.392 63.688 62.300 -0.005 0.000 1.051 286 V CB -0.683 31.155 31.823 0.025 0.000 0.658 286 V HN 0.435 nan 8.190 nan 0.000 0.455 287 M N -0.435 119.208 119.600 0.073 0.000 2.358 287 M HA -0.098 4.408 4.480 0.042 0.000 0.264 287 M C 1.991 178.353 176.300 0.104 0.000 1.064 287 M CA 1.302 56.693 55.300 0.152 0.000 1.093 287 M CB -1.060 31.538 32.600 -0.002 0.000 1.401 287 M HN 0.321 nan 8.290 nan 0.000 0.440 288 K N 0.336 120.730 120.400 -0.011 0.000 2.283 288 K HA -0.096 4.250 4.320 0.042 0.000 0.202 288 K C 1.514 178.049 176.600 -0.108 0.000 1.048 288 K CA 0.762 57.020 56.287 -0.048 0.000 0.948 288 K CB -0.257 32.201 32.500 -0.070 0.000 0.742 288 K HN 0.398 nan 8.250 nan 0.000 0.458 289 E N 0.016 120.075 120.200 -0.236 0.000 2.418 289 E HA 0.015 4.391 4.350 0.042 0.000 0.197 289 E C 0.417 176.604 176.600 -0.689 0.000 1.026 289 E CA 0.493 56.589 56.400 -0.507 0.000 0.862 289 E CB -0.080 29.166 29.700 -0.757 0.000 0.799 289 E HN 0.159 nan 8.360 nan 0.000 0.518 290 F N 0.000 119.949 119.950 -0.002 0.000 2.286 290 F HA 0.000 4.552 4.527 0.042 0.000 0.279 290 F CA 0.000 58.007 58.000 0.012 0.000 1.383 290 F CB 0.000 39.009 39.000 0.015 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574