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 1djc_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 0.000 176.533 176.600 -0.112 0.000 0.988 31 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 31 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 32 E N 2.960 123.102 120.200 -0.098 0.000 2.465 32 E HA 0.069 4.447 4.350 0.046 0.000 0.260 32 E C 1.031 177.507 176.600 -0.206 0.000 0.980 32 E CA -0.070 56.250 56.400 -0.133 0.000 0.927 32 E CB 0.491 30.147 29.700 -0.072 0.000 0.934 32 E HN 0.228 nan 8.360 nan 0.000 0.459 33 L N 3.874 124.844 121.223 -0.421 0.000 2.083 33 L HA -0.188 4.179 4.340 0.046 0.000 0.209 33 L C 1.767 178.415 176.870 -0.370 0.000 1.083 33 L CA 1.412 55.854 54.840 -0.663 0.000 0.752 33 L CB -0.545 40.596 42.059 -1.530 0.000 0.899 33 L HN 0.716 nan 8.230 nan 0.000 0.433 34 N N 0.479 119.080 118.700 -0.166 0.000 2.061 34 N HA -0.243 4.525 4.740 0.046 0.000 0.193 34 N C 1.132 176.691 175.510 0.082 0.000 1.030 34 N CA 1.716 54.865 53.050 0.165 0.000 0.856 34 N CB -0.103 38.489 38.487 0.176 0.000 1.023 34 N HN 0.494 nan 8.380 nan 0.000 0.424 35 D N -0.361 120.050 120.400 0.018 0.000 2.349 35 D HA -0.047 4.621 4.640 0.046 0.000 0.224 35 D C 1.339 177.663 176.300 0.041 0.000 1.029 35 D CA 0.197 54.212 54.000 0.025 0.000 0.879 35 D CB 0.056 40.863 40.800 0.010 0.000 0.906 35 D HN 0.104 nan 8.370 nan 0.000 0.528 36 L N 0.584 121.835 121.223 0.047 0.000 2.202 36 L HA 0.146 4.513 4.340 0.046 0.000 0.205 36 L C 2.090 179.081 176.870 0.202 0.000 1.083 36 L CA 1.242 56.160 54.840 0.131 0.000 0.790 36 L CB -0.768 41.312 42.059 0.035 0.000 0.942 36 L HN 0.068 nan 8.230 nan 0.000 0.452 37 E N -0.494 119.793 120.200 0.145 0.000 2.153 37 E HA -0.270 4.107 4.350 0.046 0.000 0.194 37 E C 1.977 178.633 176.600 0.093 0.000 0.988 37 E CA 1.138 57.624 56.400 0.143 0.000 0.811 37 E CB 0.104 29.921 29.700 0.194 0.000 0.746 37 E HN 0.407 nan 8.360 nan 0.000 0.466 38 K N 1.816 122.264 120.400 0.080 0.000 2.044 38 K HA -0.160 4.188 4.320 0.046 0.000 0.204 38 K C 2.176 178.782 176.600 0.011 0.000 1.049 38 K CA 1.335 57.645 56.287 0.038 0.000 0.945 38 K CB -0.015 32.503 32.500 0.030 0.000 0.724 38 K HN -0.141 nan 8.250 nan 0.000 0.440 39 K N -0.576 119.823 120.400 -0.001 0.000 2.103 39 K HA -0.188 4.160 4.320 0.046 0.000 0.207 39 K C 1.238 177.691 176.600 -0.244 0.000 1.048 39 K CA 1.671 57.876 56.287 -0.137 0.000 0.930 39 K CB -0.108 32.281 32.500 -0.185 0.000 0.716 39 K HN 0.287 nan 8.250 nan 0.000 0.444 40 Y N -0.212 120.082 120.300 -0.010 0.000 2.458 40 Y HA 0.139 4.716 4.550 0.046 0.000 0.254 40 Y C 0.230 176.121 175.900 -0.014 0.000 1.120 40 Y CA 0.164 58.260 58.100 -0.007 0.000 1.282 40 Y CB 0.329 38.789 38.460 -0.000 0.000 1.109 40 Y HN 0.221 nan 8.280 nan 0.000 0.526 41 N N 0.271 119.027 118.700 0.094 0.000 2.727 41 N HA -0.177 4.591 4.740 0.046 0.000 0.251 41 N C -0.956 174.544 175.510 -0.017 0.000 1.040 41 N CA 0.655 53.714 53.050 0.016 0.000 0.712 41 N CB -0.974 37.524 38.487 0.018 0.000 0.912 41 N HN 0.401 nan 8.380 nan 0.000 0.545 42 A N 0.348 123.144 122.820 -0.040 0.000 2.530 42 A HA 0.743 5.091 4.320 0.046 0.000 0.288 42 A C -1.195 176.288 177.584 -0.168 0.000 1.172 42 A CA -0.685 51.316 52.037 -0.059 0.000 0.733 42 A CB 1.199 20.246 19.000 0.079 0.000 1.320 42 A HN 0.412 nan 8.150 nan 0.000 0.419 43 H N -0.058 119.134 119.070 0.204 0.000 2.466 43 H HA 0.541 5.125 4.556 0.045 0.000 0.338 43 H C -1.112 174.420 175.328 0.340 0.000 1.091 43 H CA -0.110 56.091 56.048 0.254 0.000 1.207 43 H CB 1.405 31.294 29.762 0.212 0.000 1.466 43 H HN 0.457 nan 8.280 nan 0.000 0.493 44 I N 1.542 122.391 120.570 0.466 0.000 2.404 44 I HA 0.352 4.549 4.170 0.046 0.000 0.293 44 I C 0.593 176.918 176.117 0.347 0.000 0.992 44 I CA -0.597 60.914 61.300 0.352 0.000 1.149 44 I CB 2.074 40.286 38.000 0.354 0.000 1.315 44 I HN 0.582 nan 8.210 nan 0.000 0.446 45 G N 5.651 114.409 108.800 -0.069 0.000 2.605 45 G HA2 0.634 4.622 3.960 0.046 0.000 0.304 45 G HA3 0.634 4.622 3.960 0.046 0.000 0.304 45 G C -1.166 173.606 174.900 -0.212 0.000 1.333 45 G CA -0.292 44.677 45.100 -0.218 0.000 0.973 45 G HN 0.341 nan 8.290 nan 0.000 0.507 46 V N 2.276 122.191 119.914 0.002 0.000 2.823 46 V HA 0.665 4.813 4.120 0.046 0.000 0.312 46 V C -1.387 174.741 176.094 0.057 0.000 1.072 46 V CA -0.892 61.390 62.300 -0.031 0.000 0.937 46 V CB 2.152 33.989 31.823 0.024 0.000 1.013 46 V HN 0.741 nan 8.190 nan 0.000 0.430 47 Y N 2.869 123.092 120.300 -0.129 0.000 2.330 47 Y HA 0.744 5.321 4.550 0.046 0.000 0.324 47 Y C -0.493 175.363 175.900 -0.074 0.000 1.093 47 Y CA -0.436 57.620 58.100 -0.072 0.000 1.103 47 Y CB 1.501 39.909 38.460 -0.086 0.000 1.183 47 Y HN 0.816 nan 8.280 nan 0.000 0.433 48 A N 6.046 128.513 122.820 -0.588 0.000 2.356 48 A HA 0.772 5.120 4.320 0.046 0.000 0.310 48 A C -2.358 174.867 177.584 -0.598 0.000 1.075 48 A CA -0.671 51.121 52.037 -0.409 0.000 0.746 48 A CB 1.422 20.415 19.000 -0.012 0.000 1.221 48 A HN 0.841 nan 8.150 nan 0.000 0.443 49 L N 2.054 122.988 121.223 -0.482 0.000 2.406 49 L HA 0.547 4.914 4.340 0.046 0.000 0.270 49 L C -0.999 175.689 176.870 -0.303 0.000 0.982 49 L CA -0.265 54.396 54.840 -0.298 0.000 0.843 49 L CB 1.739 43.760 42.059 -0.063 0.000 1.225 49 L HN 0.662 nan 8.230 nan 0.000 0.412 50 D N 2.355 122.588 120.400 -0.278 0.000 2.338 50 D HA 0.105 4.773 4.640 0.046 0.000 0.255 50 D C 1.355 177.583 176.300 -0.121 0.000 1.237 50 D CA 0.621 54.430 54.000 -0.318 0.000 0.883 50 D CB 1.398 42.102 40.800 -0.160 0.000 1.087 50 D HN 0.729 nan 8.370 nan 0.000 0.485 51 T N 1.372 115.856 114.554 -0.116 0.000 2.962 51 T HA -0.180 4.198 4.350 0.046 0.000 0.270 51 T C 1.648 176.334 174.700 -0.023 0.000 1.088 51 T CA 0.775 62.850 62.100 -0.042 0.000 1.127 51 T CB 0.036 68.892 68.868 -0.021 0.000 0.883 51 T HN 0.157 nan 8.240 nan 0.000 0.493 52 K N 2.475 122.854 120.400 -0.035 0.000 1.980 52 K HA 0.030 4.378 4.320 0.046 0.000 0.208 52 K C 2.667 179.269 176.600 0.004 0.000 1.043 52 K CA 1.889 58.168 56.287 -0.013 0.000 0.938 52 K CB -0.870 31.620 32.500 -0.017 0.000 0.724 52 K HN 0.495 nan 8.250 nan 0.000 0.438 53 S N -1.400 114.309 115.700 0.015 0.000 2.470 53 S HA 0.126 4.624 4.470 0.046 0.000 0.225 53 S C 1.445 176.069 174.600 0.039 0.000 1.006 53 S CA 0.758 58.979 58.200 0.035 0.000 0.934 53 S CB -0.201 63.036 63.200 0.062 0.000 0.778 53 S HN 0.571 nan 8.310 nan 0.000 0.517 54 G N 1.472 110.294 108.800 0.035 0.000 2.148 54 G HA2 -0.318 3.669 3.960 0.046 0.000 0.254 54 G HA3 -0.318 3.669 3.960 0.046 0.000 0.254 54 G C -0.046 174.892 174.900 0.065 0.000 0.981 54 G CA 0.455 45.581 45.100 0.044 0.000 0.670 54 G HN 0.776 nan 8.290 nan 0.000 0.528 55 K N 0.817 121.278 120.400 0.102 0.000 2.350 55 K HA 0.422 4.769 4.320 0.046 0.000 0.279 55 K C 0.076 176.785 176.600 0.181 0.000 1.027 55 K CA 0.053 56.423 56.287 0.140 0.000 0.969 55 K CB 0.298 32.918 32.500 0.200 0.000 0.954 55 K HN 0.436 nan 8.250 nan 0.000 0.474 56 E N 1.953 122.195 120.200 0.071 0.000 2.256 56 E HA 0.380 4.758 4.350 0.046 0.000 0.267 56 E C -1.019 175.549 176.600 -0.053 0.000 0.892 56 E CA -1.027 55.349 56.400 -0.040 0.000 0.775 56 E CB 2.281 31.932 29.700 -0.081 0.000 1.207 56 E HN 0.268 nan 8.360 nan 0.000 0.420 60 F N 3.102 123.076 119.950 0.040 0.000 2.991 60 F HA 0.333 4.887 4.527 0.045 0.000 0.355 60 F C -0.617 175.231 175.800 0.080 0.000 1.262 60 F CA -0.541 57.486 58.000 0.045 0.000 1.127 60 F CB 0.908 39.922 39.000 0.022 0.000 1.447 60 F HN 0.649 nan 8.300 nan 0.000 0.584 61 N N 2.433 121.030 118.700 -0.173 0.000 2.725 61 N HA -0.237 4.531 4.740 0.046 0.000 0.249 61 N C 1.323 176.895 175.510 0.103 0.000 1.103 61 N CA 1.302 54.295 53.050 -0.095 0.000 0.707 61 N CB -1.199 37.212 38.487 -0.128 0.000 1.043 61 N HN 0.685 nan 8.380 nan 0.000 0.553 62 S N -1.383 114.383 115.700 0.110 0.000 2.507 62 S HA -0.060 4.438 4.470 0.046 0.000 0.235 62 S C 0.864 175.542 174.600 0.130 0.000 0.988 62 S CA 0.780 59.065 58.200 0.143 0.000 0.944 62 S CB 0.328 63.651 63.200 0.204 0.000 0.762 62 S HN 0.172 nan 8.310 nan 0.000 0.526 63 D N 0.803 121.268 120.400 0.109 0.000 2.402 63 D HA 0.209 4.876 4.640 0.046 0.000 0.216 63 D C 0.031 176.393 176.300 0.103 0.000 1.128 63 D CA 0.062 54.118 54.000 0.093 0.000 0.833 63 D CB 0.293 41.127 40.800 0.056 0.000 0.971 63 D HN 0.469 nan 8.370 nan 0.000 0.503 64 K N 1.355 121.851 120.400 0.159 0.000 2.156 64 K HA 0.287 4.635 4.320 0.046 0.000 0.271 64 K C 0.020 176.740 176.600 0.200 0.000 0.995 64 K CA -0.506 55.846 56.287 0.107 0.000 0.890 64 K CB 1.489 34.023 32.500 0.056 0.000 1.073 64 K HN -0.173 nan 8.250 nan 0.000 0.454 65 R N 2.552 123.066 120.500 0.023 0.000 2.543 65 R HA 0.220 4.587 4.340 0.046 0.000 0.277 65 R C -0.738 175.453 176.300 -0.182 0.000 1.074 65 R CA 0.216 56.339 56.100 0.037 0.000 1.076 65 R CB 0.361 30.656 30.300 -0.009 0.000 0.993 65 R HN 0.351 nan 8.270 nan 0.000 0.459 66 F N -0.153 119.680 119.950 -0.197 0.000 2.613 66 F HA 0.397 4.951 4.527 0.044 0.000 0.310 66 F C -0.046 175.297 175.800 -0.761 0.000 1.085 66 F CA -1.010 56.697 58.000 -0.489 0.000 0.945 66 F CB 1.662 40.383 39.000 -0.465 0.000 1.298 66 F HN 0.506 nan 8.300 nan 0.000 0.455 67 A N 1.447 123.748 122.820 -0.864 0.000 2.454 67 A HA 0.303 4.650 4.320 0.046 0.000 0.260 67 A C -0.089 177.024 177.584 -0.785 0.000 1.106 67 A CA -0.204 51.344 52.037 -0.815 0.000 0.780 67 A CB -0.384 18.166 19.000 -0.749 0.000 1.044 67 A HN 0.814 nan 8.150 nan 0.000 0.498 68 Y N 1.590 121.522 120.300 -0.613 0.000 2.523 68 Y HA 0.435 5.012 4.550 0.045 0.000 0.279 68 Y C 1.205 176.884 175.900 -0.368 0.000 1.139 68 Y CA -0.234 57.416 58.100 -0.750 0.000 1.296 68 Y CB -1.435 36.578 38.460 -0.745 0.000 1.045 68 Y HN 1.232 nan 8.280 nan 0.000 0.538 69 A N 1.863 124.646 122.820 -0.063 0.000 5.578 69 A HA -0.344 4.003 4.320 0.046 0.000 0.312 69 A C 2.141 179.815 177.584 0.149 0.000 1.861 69 A CA 2.537 54.583 52.037 0.015 0.000 0.719 69 A CB -1.890 17.066 19.000 -0.074 0.000 1.323 69 A HN 1.305 nan 8.150 nan 0.000 0.387 70 A N -1.453 121.410 122.820 0.072 0.000 2.178 70 A HA 0.160 4.508 4.320 0.046 0.000 0.218 70 A C 2.247 179.893 177.584 0.104 0.000 1.157 70 A CA 2.777 54.866 52.037 0.086 0.000 0.689 70 A CB -1.501 17.529 19.000 0.050 0.000 0.787 70 A HN 2.329 nan 8.150 nan 0.000 0.465 71 T N -3.321 111.294 114.554 0.102 0.000 2.881 71 T HA -0.132 4.245 4.350 0.046 0.000 0.270 71 T C 1.911 176.782 174.700 0.285 0.000 1.068 71 T CA 1.749 63.934 62.100 0.141 0.000 1.131 71 T CB -0.530 68.374 68.868 0.060 0.000 0.871 71 T HN 0.302 nan 8.240 nan 0.000 0.479 72 S N 1.019 116.852 115.700 0.222 0.000 2.442 72 S HA -0.065 4.433 4.470 0.046 0.000 0.236 72 S C 1.986 176.628 174.600 0.070 0.000 1.007 72 S CA 0.936 59.196 58.200 0.100 0.000 0.965 72 S CB -0.421 62.722 63.200 -0.094 0.000 0.773 72 S HN 0.642 nan 8.310 nan 0.000 0.504 73 K N 0.874 121.333 120.400 0.098 0.000 2.152 73 K HA -0.091 4.257 4.320 0.046 0.000 0.206 73 K C 2.298 178.934 176.600 0.059 0.000 1.048 73 K CA 1.206 57.538 56.287 0.074 0.000 0.933 73 K CB -0.342 32.206 32.500 0.080 0.000 0.721 73 K HN 0.432 nan 8.250 nan 0.000 0.447 74 A N 1.538 124.407 122.820 0.082 0.000 1.902 74 A HA -0.158 4.190 4.320 0.046 0.000 0.217 74 A C 2.099 179.699 177.584 0.025 0.000 1.181 74 A CA 1.283 53.367 52.037 0.078 0.000 0.623 74 A CB -0.518 18.565 19.000 0.138 0.000 0.818 74 A HN 0.170 nan 8.150 nan 0.000 0.443 75 I N 0.044 120.593 120.570 -0.035 0.000 2.202 75 I HA -0.246 3.951 4.170 0.046 0.000 0.242 75 I C 2.044 178.124 176.117 -0.061 0.000 1.091 75 I CA 1.268 62.498 61.300 -0.116 0.000 1.368 75 I CB -0.564 37.271 38.000 -0.275 0.000 1.058 75 I HN 0.343 nan 8.210 nan 0.000 0.410 76 N N 0.614 119.295 118.700 -0.032 0.000 2.142 76 N HA -0.122 4.646 4.740 0.046 0.000 0.186 76 N C 2.018 177.539 175.510 0.018 0.000 1.023 76 N CA 1.289 54.335 53.050 -0.006 0.000 0.852 76 N CB -0.378 38.116 38.487 0.012 0.000 0.998 76 N HN 0.203 nan 8.380 nan 0.000 0.424 77 S N 1.140 116.858 115.700 0.030 0.000 2.348 77 S HA -0.082 4.416 4.470 0.046 0.000 0.221 77 S C 2.174 176.803 174.600 0.048 0.000 1.033 77 S CA 1.212 59.441 58.200 0.048 0.000 1.010 77 S CB -0.402 62.821 63.200 0.040 0.000 0.891 77 S HN 0.502 nan 8.310 nan 0.000 0.442 78 A N 1.719 124.555 122.820 0.027 0.000 1.873 78 A HA -0.158 4.190 4.320 0.046 0.000 0.218 78 A C 2.070 179.664 177.584 0.017 0.000 1.193 78 A CA 1.702 53.751 52.037 0.019 0.000 0.629 78 A CB -0.960 18.039 19.000 -0.001 0.000 0.826 78 A HN 0.515 nan 8.150 nan 0.000 0.447 79 I N -0.990 119.581 120.570 0.002 0.000 2.208 79 I HA -0.251 3.947 4.170 0.046 0.000 0.245 79 I C 2.473 178.601 176.117 0.019 0.000 1.097 79 I CA 1.466 62.767 61.300 0.001 0.000 1.363 79 I CB -0.417 37.576 38.000 -0.011 0.000 1.051 79 I HN 0.408 nan 8.210 nan 0.000 0.413 80 L N 0.976 122.218 121.223 0.032 0.000 2.056 80 L HA -0.140 4.228 4.340 0.046 0.000 0.207 80 L C 2.239 179.140 176.870 0.051 0.000 1.078 80 L CA 1.745 56.610 54.840 0.042 0.000 0.749 80 L CB -0.566 41.525 42.059 0.054 0.000 0.901 80 L HN 0.131 nan 8.230 nan 0.000 0.433 81 L N -0.632 120.633 121.223 0.071 0.000 2.447 81 L HA -0.190 4.178 4.340 0.046 0.000 0.225 81 L C 2.305 179.210 176.870 0.058 0.000 1.148 81 L CA 0.928 55.822 54.840 0.090 0.000 0.808 81 L CB -0.473 41.665 42.059 0.133 0.000 0.928 81 L HN 0.420 nan 8.230 nan 0.000 0.448 82 E N -0.223 119.999 120.200 0.037 0.000 2.230 82 E HA -0.172 4.206 4.350 0.046 0.000 0.192 82 E C 1.783 178.395 176.600 0.020 0.000 0.987 82 E CA 0.762 57.176 56.400 0.023 0.000 0.841 82 E CB 0.207 29.914 29.700 0.011 0.000 0.783 82 E HN 0.650 nan 8.360 nan 0.000 0.481 83 Q N -0.478 119.336 119.800 0.022 0.000 2.247 83 Q HA 0.178 4.546 4.340 0.046 0.000 0.211 83 Q C 0.623 176.632 176.000 0.016 0.000 0.861 83 Q CA 0.073 55.886 55.803 0.017 0.000 0.949 83 Q CB 0.987 29.734 28.738 0.016 0.000 1.115 83 Q HN -0.064 nan 8.270 nan 0.000 0.507 88 Y N 2.454 122.717 120.300 -0.062 0.000 2.139 88 Y HA -0.318 4.259 4.550 0.046 0.000 0.282 88 Y C 2.006 177.832 175.900 -0.122 0.000 1.179 88 Y CA 2.700 60.731 58.100 -0.115 0.000 1.161 88 Y CB 0.006 38.408 38.460 -0.097 0.000 0.970 88 Y HN 0.515 nan 8.280 nan 0.000 0.511 89 N N -0.036 118.622 118.700 -0.070 0.000 2.309 89 N HA -0.164 4.604 4.740 0.046 0.000 0.182 89 N C 1.036 176.453 175.510 -0.156 0.000 1.018 89 N CA 1.360 54.342 53.050 -0.112 0.000 0.876 89 N CB -0.367 38.122 38.487 0.002 0.000 0.972 89 N HN 0.253 nan 8.380 nan 0.000 0.434 90 K N 0.410 120.733 120.400 -0.128 0.000 2.469 90 K HA 0.332 4.680 4.320 0.046 0.000 0.201 90 K C 1.241 177.759 176.600 -0.138 0.000 1.028 90 K CA -0.099 56.125 56.287 -0.105 0.000 1.170 90 K CB 0.127 32.593 32.500 -0.056 0.000 0.874 90 K HN 0.201 nan 8.250 nan 0.000 0.507 91 L N 0.017 121.095 121.223 -0.240 0.000 2.509 91 L HA 0.016 4.383 4.340 0.046 0.000 0.222 91 L C 1.294 178.042 176.870 -0.202 0.000 1.123 91 L CA 0.449 55.140 54.840 -0.248 0.000 0.856 91 L CB -0.262 41.535 42.059 -0.437 0.000 0.985 91 L HN 0.385 nan 8.230 nan 0.000 0.456 92 N N 0.157 118.742 118.700 -0.191 0.000 2.550 92 N HA -0.151 4.616 4.740 0.046 0.000 0.186 92 N C 0.962 176.429 175.510 -0.070 0.000 1.110 92 N CA 0.073 53.047 53.050 -0.127 0.000 0.912 92 N CB 0.077 38.493 38.487 -0.119 0.000 0.968 92 N HN 0.156 nan 8.380 nan 0.000 0.448 93 K N 1.550 121.911 120.400 -0.065 0.000 2.448 93 K HA -0.005 4.343 4.320 0.046 0.000 0.278 93 K C -0.641 175.948 176.600 -0.018 0.000 1.009 93 K CA 0.100 56.367 56.287 -0.034 0.000 0.995 93 K CB 0.551 33.034 32.500 -0.030 0.000 0.917 93 K HN 0.146 nan 8.250 nan 0.000 0.481 94 K N 1.971 122.372 120.400 0.002 0.000 2.095 94 K HA 0.438 4.786 4.320 0.046 0.000 0.252 94 K C -0.990 175.631 176.600 0.034 0.000 0.977 94 K CA -0.946 55.354 56.287 0.022 0.000 0.900 94 K CB 2.010 34.535 32.500 0.043 0.000 1.060 94 K HN 0.242 nan 8.250 nan 0.000 0.449 95 V N 1.605 121.545 119.914 0.043 0.000 2.808 95 V HA 0.121 4.269 4.120 0.046 0.000 0.308 95 V C -1.362 174.782 176.094 0.084 0.000 1.099 95 V CA -0.802 61.531 62.300 0.055 0.000 0.920 95 V CB 1.798 33.635 31.823 0.023 0.000 1.014 95 V HN 0.763 nan 8.190 nan 0.000 0.425 96 H N 5.510 124.592 119.070 0.021 0.000 2.646 96 H HA 0.526 5.111 4.556 0.048 0.000 0.325 96 H C -0.512 174.835 175.328 0.031 0.000 1.075 96 H CA -0.191 55.876 56.048 0.032 0.000 1.421 96 H CB 0.754 30.530 29.762 0.024 0.000 1.461 96 H HN 0.390 nan 8.280 nan 0.000 0.525 97 I N 5.784 126.073 120.570 -0.468 0.000 2.378 97 I HA 0.196 4.394 4.170 0.046 0.000 0.291 97 I C 0.194 176.120 176.117 -0.319 0.000 0.992 97 I CA -0.464 60.683 61.300 -0.255 0.000 1.154 97 I CB 0.802 38.733 38.000 -0.115 0.000 1.315 97 I HN 0.824 nan 8.210 nan 0.000 0.448 98 N N 4.376 123.015 118.700 -0.101 0.000 2.653 98 N HA 0.422 5.190 4.740 0.046 0.000 0.294 98 N C 0.343 175.846 175.510 -0.011 0.000 1.305 98 N CA -0.820 52.216 53.050 -0.023 0.000 0.827 98 N CB 1.902 40.443 38.487 0.090 0.000 1.415 98 N HN 0.233 nan 8.380 nan 0.000 0.546 99 K N -0.339 120.063 120.400 0.004 0.000 2.113 99 K HA -0.157 4.190 4.320 0.046 0.000 0.208 99 K C 0.679 177.274 176.600 -0.007 0.000 1.047 99 K CA 1.945 58.231 56.287 -0.001 0.000 0.928 99 K CB -0.202 32.300 32.500 0.003 0.000 0.716 99 K HN 0.460 nan 8.250 nan 0.000 0.446 100 D N 0.893 121.291 120.400 -0.004 0.000 2.182 100 D HA -0.146 4.521 4.640 0.046 0.000 0.201 100 D C 1.311 177.594 176.300 -0.028 0.000 0.986 100 D CA 1.068 55.059 54.000 -0.015 0.000 0.847 100 D CB -0.226 40.566 40.800 -0.013 0.000 0.942 100 D HN 0.183 nan 8.370 nan 0.000 0.467 101 D N 0.148 120.532 120.400 -0.026 0.000 2.219 101 D HA -0.069 4.599 4.640 0.046 0.000 0.205 101 D C 0.752 177.036 176.300 -0.025 0.000 0.970 101 D CA 0.262 54.241 54.000 -0.035 0.000 0.851 101 D CB 0.194 40.975 40.800 -0.030 0.000 0.943 101 D HN 0.194 nan 8.370 nan 0.000 0.488 102 I N 2.443 123.002 120.570 -0.018 0.000 2.587 102 I HA 0.010 4.208 4.170 0.046 0.000 0.284 102 I C 0.786 176.895 176.117 -0.013 0.000 1.134 102 I CA -0.183 61.109 61.300 -0.012 0.000 1.410 102 I CB -0.093 37.900 38.000 -0.012 0.000 1.392 102 I HN -0.243 nan 8.210 nan 0.000 0.545 103 V N 3.359 123.270 119.914 -0.005 0.000 3.126 103 V HA 0.924 5.072 4.120 0.046 0.000 0.314 103 V C 0.313 176.383 176.094 -0.039 0.000 1.138 103 V CA -1.267 61.031 62.300 -0.002 0.000 1.034 103 V CB 1.360 33.208 31.823 0.042 0.000 1.075 103 V HN 0.809 nan 8.190 nan 0.000 0.442 104 A N 0.874 123.640 122.820 -0.091 0.000 2.507 104 A HA 0.513 4.861 4.320 0.046 0.000 0.235 104 A C -0.199 177.238 177.584 -0.245 0.000 1.070 104 A CA 0.277 52.124 52.037 -0.318 0.000 0.768 104 A CB -0.989 17.721 19.000 -0.484 0.000 1.011 104 A HN 1.815 nan 8.150 nan 0.000 0.502 105 Y N -0.212 120.107 120.300 0.033 0.000 2.970 105 Y HA -0.142 4.419 4.550 0.020 0.000 0.164 105 Y C 0.518 176.442 175.900 0.040 0.000 1.661 105 Y CA 0.835 58.957 58.100 0.036 0.000 0.895 105 Y CB -2.271 36.211 38.460 0.036 0.000 1.437 105 Y HN 0.533 nan 8.280 nan 0.000 0.371 106 S N 1.789 117.539 115.700 0.084 0.000 2.204 106 S HA 0.224 4.722 4.470 0.046 0.000 0.147 106 S C -1.278 173.343 174.600 0.035 0.000 1.711 106 S CA -0.720 57.518 58.200 0.063 0.000 1.274 106 S CB 1.266 64.484 63.200 0.031 0.000 1.257 106 S HN 0.317 nan 8.310 nan 0.000 0.404 107 P HA -0.091 nan 4.420 nan 0.000 0.219 107 P C 0.980 178.229 177.300 -0.086 0.000 1.146 107 P CA 0.934 64.029 63.100 -0.009 0.000 0.808 107 P CB 0.127 31.837 31.700 0.016 0.000 0.779 108 I N -1.130 119.370 120.570 -0.116 0.000 2.681 108 I HA -0.026 4.172 4.170 0.046 0.000 0.247 108 I C 2.405 178.564 176.117 0.070 0.000 1.091 108 I CA 0.493 61.728 61.300 -0.107 0.000 1.442 108 I CB -1.449 36.418 38.000 -0.221 0.000 1.219 108 I HN -0.094 nan 8.210 nan 0.000 0.451 109 L N 1.202 122.424 121.223 -0.002 0.000 2.362 109 L HA -0.126 4.241 4.340 0.046 0.000 0.219 109 L C 2.323 179.274 176.870 0.134 0.000 1.134 109 L CA 1.256 56.111 54.840 0.026 0.000 0.807 109 L CB -0.966 41.051 42.059 -0.069 0.000 0.927 109 L HN 0.375 nan 8.230 nan 0.000 0.447 110 E N 0.664 120.914 120.200 0.083 0.000 2.086 110 E HA -0.272 4.106 4.350 0.046 0.000 0.200 110 E C 1.744 178.377 176.600 0.056 0.000 1.012 110 E CA 1.771 58.199 56.400 0.046 0.000 0.812 110 E CB -0.068 29.642 29.700 0.017 0.000 0.743 110 E HN 0.568 nan 8.360 nan 0.000 0.453 111 K N -0.304 120.139 120.400 0.073 0.000 2.551 111 K HA -0.053 4.294 4.320 0.046 0.000 0.192 111 K C 0.557 177.100 176.600 -0.095 0.000 1.027 111 K CA 0.613 56.885 56.287 -0.025 0.000 1.059 111 K CB 0.102 32.544 32.500 -0.096 0.000 0.831 111 K HN 0.144 nan 8.250 nan 0.000 0.508 112 Y N 0.943 121.205 120.300 -0.062 0.000 2.468 112 Y HA 0.151 4.726 4.550 0.043 0.000 0.268 112 Y C 0.385 176.217 175.900 -0.112 0.000 1.177 112 Y CA -0.757 57.295 58.100 -0.080 0.000 1.265 112 Y CB 0.568 38.979 38.460 -0.082 0.000 1.103 112 Y HN -0.185 nan 8.280 nan 0.000 0.522 113 V N 1.088 121.016 119.914 0.025 0.000 2.509 113 V HA 0.115 4.263 4.120 0.046 0.000 0.297 113 V C 1.218 177.285 176.094 -0.045 0.000 1.014 113 V CA 1.435 63.721 62.300 -0.023 0.000 1.127 113 V CB 0.016 31.833 31.823 -0.010 0.000 0.925 113 V HN 0.732 nan 8.190 nan 0.000 0.480 114 G N 4.412 113.157 108.800 -0.092 0.000 2.143 114 G HA2 -0.237 3.751 3.960 0.046 0.000 0.248 114 G HA3 -0.237 3.751 3.960 0.046 0.000 0.248 114 G C 0.073 174.976 174.900 0.005 0.000 0.991 114 G CA 0.546 45.649 45.100 0.006 0.000 0.689 114 G HN 0.642 nan 8.290 nan 0.000 0.522 115 K N -0.319 119.984 120.400 -0.162 0.000 2.395 115 K HA 0.571 4.919 4.320 0.046 0.000 0.245 115 K C -1.059 175.521 176.600 -0.032 0.000 1.017 115 K CA -1.125 55.148 56.287 -0.024 0.000 0.852 115 K CB 1.503 33.973 32.500 -0.050 0.000 1.311 115 K HN 0.030 nan 8.250 nan 0.000 0.452 116 D N 1.011 121.486 120.400 0.126 0.000 2.229 116 D HA 0.455 5.123 4.640 0.046 0.000 0.249 116 D C -0.769 175.651 176.300 0.200 0.000 1.027 116 D CA -0.275 53.812 54.000 0.144 0.000 0.923 116 D CB 1.786 42.678 40.800 0.153 0.000 1.174 116 D HN 0.315 nan 8.370 nan 0.000 0.443 117 I N 0.181 120.809 120.570 0.097 0.000 2.802 117 I HA 0.188 4.386 4.170 0.046 0.000 0.298 117 I C -0.062 176.047 176.117 -0.012 0.000 1.176 117 I CA -0.485 60.825 61.300 0.017 0.000 1.025 117 I CB 2.094 39.918 38.000 -0.293 0.000 1.243 117 I HN 0.355 nan 8.210 nan 0.000 0.424 118 T N 3.979 118.526 114.554 -0.013 0.000 2.868 118 T HA 0.305 4.682 4.350 0.046 0.000 0.292 118 T C 1.345 176.023 174.700 -0.037 0.000 1.028 118 T CA -0.633 61.452 62.100 -0.025 0.000 1.059 118 T CB 1.143 69.990 68.868 -0.035 0.000 0.991 118 T HN 0.578 nan 8.240 nan 0.000 0.531 119 L N 0.622 121.823 121.223 -0.036 0.000 2.079 119 L HA -0.092 4.275 4.340 0.046 0.000 0.210 119 L C 2.968 179.842 176.870 0.006 0.000 1.081 119 L CA 1.639 56.469 54.840 -0.017 0.000 0.752 119 L CB -0.642 41.404 42.059 -0.023 0.000 0.896 119 L HN 0.844 nan 8.230 nan 0.000 0.433 120 K N 0.482 120.849 120.400 -0.055 0.000 2.020 120 K HA -0.228 4.120 4.320 0.046 0.000 0.212 120 K C 2.129 178.813 176.600 0.139 0.000 1.050 120 K CA 1.710 57.973 56.287 -0.041 0.000 0.929 120 K CB -0.168 32.196 32.500 -0.226 0.000 0.714 120 K HN 0.273 nan 8.250 nan 0.000 0.443 121 A N 0.921 123.773 122.820 0.054 0.000 2.019 121 A HA -0.104 4.244 4.320 0.046 0.000 0.219 121 A C 2.086 179.677 177.584 0.011 0.000 1.164 121 A CA 1.128 53.195 52.037 0.049 0.000 0.644 121 A CB -0.494 18.501 19.000 -0.009 0.000 0.805 121 A HN 0.340 nan 8.150 nan 0.000 0.449 122 L N -0.614 120.602 121.223 -0.011 0.000 2.017 122 L HA -0.181 4.187 4.340 0.046 0.000 0.208 122 L C 2.478 179.380 176.870 0.054 0.000 1.073 122 L CA 1.402 56.230 54.840 -0.020 0.000 0.745 122 L CB -0.428 41.623 42.059 -0.013 0.000 0.894 122 L HN 0.401 nan 8.230 nan 0.000 0.432 123 I N -0.450 120.193 120.570 0.122 0.000 2.252 123 I HA -0.276 3.921 4.170 0.046 0.000 0.245 123 I C 2.386 178.557 176.117 0.090 0.000 1.102 123 I CA 1.298 62.681 61.300 0.137 0.000 1.385 123 I CB -0.335 37.826 38.000 0.269 0.000 1.064 123 I HN 0.287 nan 8.210 nan 0.000 0.414 124 E N 1.158 121.450 120.200 0.154 0.000 2.058 124 E HA -0.232 4.146 4.350 0.046 0.000 0.194 124 E C 2.362 179.062 176.600 0.165 0.000 0.997 124 E CA 1.439 57.910 56.400 0.119 0.000 0.801 124 E CB -0.247 29.574 29.700 0.202 0.000 0.746 124 E HN 0.517 nan 8.360 nan 0.000 0.450 125 A N 0.891 123.808 122.820 0.162 0.000 1.883 125 A HA -0.251 4.097 4.320 0.046 0.000 0.217 125 A C 2.295 179.989 177.584 0.184 0.000 1.186 125 A CA 1.945 54.097 52.037 0.193 0.000 0.624 125 A CB -0.849 18.164 19.000 0.022 0.000 0.822 125 A HN 0.236 nan 8.150 nan 0.000 0.444 126 S N -1.176 114.588 115.700 0.106 0.000 2.359 126 S HA -0.178 4.320 4.470 0.046 0.000 0.224 126 S C 2.087 176.735 174.600 0.080 0.000 1.035 126 S CA 2.009 60.264 58.200 0.092 0.000 1.018 126 S CB -0.359 62.884 63.200 0.071 0.000 0.876 126 S HN 0.406 nan 8.310 nan 0.000 0.448 127 M N 0.658 120.286 119.600 0.046 0.000 2.236 127 M HA 0.045 4.553 4.480 0.046 0.000 0.266 127 M C 2.220 178.505 176.300 -0.024 0.000 1.070 127 M CA 1.351 56.653 55.300 0.002 0.000 1.137 127 M CB -2.064 30.501 32.600 -0.058 0.000 1.378 127 M HN 0.299 nan 8.290 nan 0.000 0.426 128 T N -1.010 113.523 114.554 -0.035 0.000 2.976 128 T HA -0.025 4.353 4.350 0.046 0.000 0.257 128 T C 1.250 175.746 174.700 -0.340 0.000 1.051 128 T CA 1.003 62.972 62.100 -0.218 0.000 1.141 128 T CB -0.118 68.552 68.868 -0.329 0.000 0.881 128 T HN 0.286 nan 8.240 nan 0.000 0.461 129 Y N 0.548 120.863 120.300 0.024 0.000 2.467 129 Y HA 0.452 5.028 4.550 0.044 0.000 0.250 129 Y C 1.395 177.318 175.900 0.039 0.000 1.155 129 Y CA -0.556 57.565 58.100 0.034 0.000 1.249 129 Y CB 0.349 38.835 38.460 0.043 0.000 1.146 129 Y HN 0.032 nan 8.280 nan 0.000 0.524 130 S N 1.516 117.307 115.700 0.152 0.000 3.614 130 S HA -0.227 4.270 4.470 0.046 0.000 0.360 130 S C -0.133 174.550 174.600 0.138 0.000 1.023 130 S CA 0.519 58.786 58.200 0.113 0.000 1.114 130 S CB -1.325 61.920 63.200 0.074 0.000 0.907 130 S HN 0.575 nan 8.310 nan 0.000 0.470 131 D N 0.950 121.444 120.400 0.156 0.000 2.363 131 D HA 0.101 4.769 4.640 0.046 0.000 0.263 131 D C 1.350 177.715 176.300 0.108 0.000 1.258 131 D CA -0.154 53.923 54.000 0.128 0.000 0.907 131 D CB 0.329 41.185 40.800 0.094 0.000 1.107 131 D HN 0.399 nan 8.370 nan 0.000 0.495 132 N N 2.390 121.165 118.700 0.124 0.000 2.120 132 N HA -0.127 4.641 4.740 0.046 0.000 0.188 132 N C 1.539 177.109 175.510 0.100 0.000 1.024 132 N CA 1.100 54.224 53.050 0.124 0.000 0.852 132 N CB -0.162 38.418 38.487 0.156 0.000 1.003 132 N HN 0.442 nan 8.380 nan 0.000 0.424 133 T N 1.225 115.820 114.554 0.067 0.000 2.737 133 T HA -0.038 4.340 4.350 0.046 0.000 0.265 133 T C 2.003 176.723 174.700 0.033 0.000 1.038 133 T CA 1.300 63.424 62.100 0.040 0.000 1.144 133 T CB -0.373 68.501 68.868 0.010 0.000 0.866 133 T HN 0.325 nan 8.240 nan 0.000 0.434 134 A N 2.192 125.023 122.820 0.019 0.000 1.884 134 A HA -0.265 4.083 4.320 0.046 0.000 0.219 134 A C 2.154 179.770 177.584 0.053 0.000 1.197 134 A CA 2.425 54.468 52.037 0.011 0.000 0.637 134 A CB -1.116 17.890 19.000 0.010 0.000 0.827 134 A HN 0.549 nan 8.150 nan 0.000 0.450 135 N N 0.048 118.796 118.700 0.081 0.000 2.104 135 N HA -0.179 4.589 4.740 0.046 0.000 0.190 135 N C 1.516 177.111 175.510 0.143 0.000 1.024 135 N CA 1.998 55.109 53.050 0.102 0.000 0.853 135 N CB -0.344 38.208 38.487 0.108 0.000 1.008 135 N HN 0.476 nan 8.380 nan 0.000 0.424 136 N N 0.323 119.131 118.700 0.179 0.000 2.104 136 N HA -0.151 4.617 4.740 0.046 0.000 0.190 136 N C 1.479 177.118 175.510 0.215 0.000 1.024 136 N CA 0.916 54.144 53.050 0.295 0.000 0.853 136 N CB -0.403 38.206 38.487 0.204 0.000 1.008 136 N HN 0.253 nan 8.380 nan 0.000 0.424 137 K N 1.064 121.527 120.400 0.106 0.000 2.063 137 K HA 0.064 4.412 4.320 0.046 0.000 0.208 137 K C 1.937 178.585 176.600 0.079 0.000 1.048 137 K CA 0.763 57.089 56.287 0.065 0.000 0.928 137 K CB -0.375 32.136 32.500 0.019 0.000 0.713 137 K HN 0.180 nan 8.250 nan 0.000 0.442 138 I N -0.006 120.614 120.570 0.083 0.000 2.179 138 I HA -0.272 3.925 4.170 0.046 0.000 0.242 138 I C 2.004 178.173 176.117 0.087 0.000 1.088 138 I CA 1.191 62.536 61.300 0.074 0.000 1.357 138 I CB -0.226 37.816 38.000 0.070 0.000 1.051 138 I HN 0.108 nan 8.210 nan 0.000 0.409 139 I N 0.435 121.077 120.570 0.120 0.000 2.208 139 I HA -0.310 3.888 4.170 0.046 0.000 0.245 139 I C 2.535 178.751 176.117 0.166 0.000 1.097 139 I CA 1.226 62.600 61.300 0.124 0.000 1.363 139 I CB -0.463 37.608 38.000 0.117 0.000 1.051 139 I HN 0.150 nan 8.210 nan 0.000 0.413 140 K N 0.631 121.154 120.400 0.206 0.000 2.032 140 K HA -0.165 4.183 4.320 0.046 0.000 0.209 140 K C 2.014 178.669 176.600 0.093 0.000 1.048 140 K CA 1.357 57.735 56.287 0.150 0.000 0.927 140 K CB -0.516 32.041 32.500 0.094 0.000 0.712 140 K HN 0.293 nan 8.250 nan 0.000 0.441 141 E N 0.760 121.005 120.200 0.074 0.000 2.085 141 E HA -0.128 4.250 4.350 0.046 0.000 0.194 141 E C 2.176 178.805 176.600 0.049 0.000 0.994 141 E CA 0.808 57.239 56.400 0.052 0.000 0.801 141 E CB -0.285 29.441 29.700 0.043 0.000 0.743 141 E HN 0.350 nan 8.360 nan 0.000 0.453 142 I N -0.444 120.158 120.570 0.053 0.000 2.454 142 I HA -0.180 4.018 4.170 0.046 0.000 0.254 142 I C 1.624 177.765 176.117 0.041 0.000 1.156 142 I CA 1.248 62.572 61.300 0.041 0.000 1.433 142 I CB -0.069 37.952 38.000 0.035 0.000 1.082 142 I HN 0.263 nan 8.210 nan 0.000 0.432 143 G N -0.015 108.819 108.800 0.057 0.000 2.273 143 G HA2 0.129 4.117 3.960 0.046 0.000 0.162 143 G HA3 0.129 4.117 3.960 0.046 0.000 0.162 143 G C 0.477 175.423 174.900 0.076 0.000 1.006 143 G CA -0.414 44.720 45.100 0.056 0.000 0.704 143 G HN 0.921 nan 8.290 nan 0.000 0.487 144 G N -0.727 108.134 108.800 0.103 0.000 2.592 144 G HA2 0.137 4.125 3.960 0.046 0.000 0.684 144 G HA3 0.137 4.125 3.960 0.046 0.000 0.684 144 G C 0.656 175.583 174.900 0.045 0.000 1.291 144 G CA -0.235 44.950 45.100 0.142 0.000 0.891 144 G HN 0.739 nan 8.290 nan 0.000 0.544 145 I N 0.316 120.879 120.570 -0.012 0.000 2.208 145 I HA -0.136 4.061 4.170 0.046 0.000 0.245 145 I C 2.789 178.894 176.117 -0.021 0.000 1.097 145 I CA 2.202 63.447 61.300 -0.092 0.000 1.363 145 I CB -1.023 36.893 38.000 -0.139 0.000 1.051 145 I HN 0.682 nan 8.210 nan 0.000 0.413 146 K N 0.627 121.036 120.400 0.015 0.000 2.032 146 K HA -0.193 4.155 4.320 0.046 0.000 0.209 146 K C 2.163 178.771 176.600 0.014 0.000 1.048 146 K CA 1.297 57.596 56.287 0.020 0.000 0.927 146 K CB -0.020 32.500 32.500 0.032 0.000 0.712 146 K HN 0.098 nan 8.250 nan 0.000 0.441 147 K N 0.595 121.006 120.400 0.018 0.000 2.057 147 K HA -0.099 4.249 4.320 0.046 0.000 0.207 147 K C 2.130 178.730 176.600 0.001 0.000 1.049 147 K CA 0.937 57.232 56.287 0.013 0.000 0.931 147 K CB -0.573 31.940 32.500 0.022 0.000 0.714 147 K HN 0.002 nan 8.250 nan 0.000 0.440 148 V N 2.128 122.037 119.914 -0.008 0.000 2.287 148 V HA -0.242 3.906 4.120 0.046 0.000 0.248 148 V C 2.399 178.480 176.094 -0.022 0.000 1.053 148 V CA 1.619 63.905 62.300 -0.023 0.000 1.027 148 V CB -0.322 31.476 31.823 -0.042 0.000 0.646 148 V HN 0.248 nan 8.190 nan 0.000 0.447 149 K N -0.146 120.248 120.400 -0.011 0.000 2.032 149 K HA -0.252 4.096 4.320 0.046 0.000 0.209 149 K C 2.188 178.786 176.600 -0.004 0.000 1.048 149 K CA 1.853 58.139 56.287 -0.002 0.000 0.927 149 K CB -0.481 32.023 32.500 0.008 0.000 0.712 149 K HN 0.601 nan 8.250 nan 0.000 0.441 150 Q N 0.575 120.374 119.800 -0.001 0.000 2.061 150 Q HA -0.217 4.150 4.340 0.046 0.000 0.204 150 Q C 2.213 178.208 176.000 -0.007 0.000 0.984 150 Q CA 1.603 57.406 55.803 -0.001 0.000 0.846 150 Q CB 0.001 28.741 28.738 0.003 0.000 0.902 150 Q HN 0.041 nan 8.270 nan 0.000 0.421 151 R N 0.084 120.576 120.500 -0.012 0.000 2.080 151 R HA -0.141 4.226 4.340 0.046 0.000 0.236 151 R C 2.110 178.393 176.300 -0.029 0.000 1.137 151 R CA 1.366 57.454 56.100 -0.020 0.000 0.943 151 R CB -0.864 29.422 30.300 -0.024 0.000 0.846 151 R HN 0.298 nan 8.270 nan 0.000 0.431 152 L N 1.236 122.437 121.223 -0.037 0.000 2.089 152 L HA -0.212 4.156 4.340 0.046 0.000 0.213 152 L C 1.941 178.793 176.870 -0.030 0.000 1.079 152 L CA 1.915 56.728 54.840 -0.045 0.000 0.758 152 L CB -0.798 41.238 42.059 -0.039 0.000 0.891 152 L HN 0.273 nan 8.230 nan 0.000 0.433 153 K N -0.715 119.675 120.400 -0.017 0.000 2.155 153 K HA -0.135 4.212 4.320 0.046 0.000 0.203 153 K C 1.852 178.445 176.600 -0.012 0.000 1.052 153 K CA 1.059 57.340 56.287 -0.010 0.000 0.948 153 K CB -0.056 32.442 32.500 -0.003 0.000 0.728 153 K HN 0.443 nan 8.250 nan 0.000 0.448 154 E N 0.824 121.016 120.200 -0.014 0.000 2.204 154 E HA -0.111 4.266 4.350 0.046 0.000 0.194 154 E C 1.478 178.068 176.600 -0.017 0.000 0.989 154 E CA 0.684 57.077 56.400 -0.013 0.000 0.824 154 E CB 0.016 29.709 29.700 -0.012 0.000 0.756 154 E HN 0.220 nan 8.360 nan 0.000 0.477 155 L N -0.151 121.057 121.223 -0.026 0.000 2.627 155 L HA 0.139 4.507 4.340 0.046 0.000 0.233 155 L C 1.190 178.041 176.870 -0.031 0.000 1.144 155 L CA 0.232 55.052 54.840 -0.033 0.000 0.892 155 L CB 0.036 42.065 42.059 -0.050 0.000 1.039 155 L HN 0.243 nan 8.230 nan 0.000 0.442 156 G N 0.147 108.933 108.800 -0.023 0.000 2.160 156 G HA2 -0.293 3.695 3.960 0.046 0.000 0.251 156 G HA3 -0.293 3.695 3.960 0.046 0.000 0.251 156 G C -0.055 174.831 174.900 -0.023 0.000 1.008 156 G CA 0.278 45.367 45.100 -0.019 0.000 0.724 156 G HN 0.374 nan 8.290 nan 0.000 0.514 157 D N 0.349 120.733 120.400 -0.027 0.000 2.427 157 D HA 0.438 5.105 4.640 0.046 0.000 0.226 157 D C 1.335 177.633 176.300 -0.003 0.000 1.076 157 D CA -0.541 53.445 54.000 -0.024 0.000 0.849 157 D CB 0.476 41.248 40.800 -0.047 0.000 1.052 157 D HN 0.511 nan 8.370 nan 0.000 0.515 158 K N 1.577 121.981 120.400 0.008 0.000 2.358 158 K HA 0.156 4.504 4.320 0.046 0.000 0.200 158 K C 0.746 177.367 176.600 0.036 0.000 1.030 158 K CA -0.173 56.125 56.287 0.018 0.000 1.097 158 K CB 0.686 33.194 32.500 0.014 0.000 0.862 158 K HN 0.113 nan 8.250 nan 0.000 0.534 159 V N 1.274 121.217 119.914 0.048 0.000 2.436 159 V HA -0.040 4.108 4.120 0.046 0.000 0.240 159 V C 0.659 176.827 176.094 0.124 0.000 1.040 159 V CA 0.830 63.177 62.300 0.079 0.000 1.052 159 V CB 0.135 32.008 31.823 0.084 0.000 0.707 159 V HN 0.292 nan 8.190 nan 0.000 0.469 160 T N 2.815 117.454 114.554 0.141 0.000 2.822 160 T HA -0.015 4.363 4.350 0.046 0.000 0.288 160 T C 0.265 175.075 174.700 0.184 0.000 0.991 160 T CA 0.702 62.932 62.100 0.217 0.000 1.176 160 T CB -0.313 68.630 68.868 0.124 0.000 0.951 160 T HN 0.383 nan 8.240 nan 0.000 0.526 161 N N 4.547 123.407 118.700 0.267 0.000 2.918 161 N HA 0.260 5.028 4.740 0.046 0.000 0.270 161 N C -2.741 172.888 175.510 0.199 0.000 1.536 161 N CA -2.121 51.034 53.050 0.175 0.000 0.877 161 N CB 0.836 39.392 38.487 0.115 0.000 1.190 161 N HN 0.252 nan 8.380 nan 0.000 0.492 162 P HA 0.063 nan 4.420 nan 0.000 0.276 162 P C 0.058 177.397 177.300 0.065 0.000 1.243 162 P CA -0.078 63.128 63.100 0.178 0.000 0.768 162 P CB 2.070 33.829 31.700 0.099 0.000 0.856 163 V N 3.633 123.575 119.914 0.046 0.000 3.350 163 V HA 0.195 4.343 4.120 0.046 0.000 0.246 163 V C 1.120 177.226 176.094 0.021 0.000 1.363 163 V CA 0.826 63.143 62.300 0.028 0.000 1.162 163 V CB 0.102 31.948 31.823 0.038 0.000 0.947 163 V HN 0.467 nan 8.190 nan 0.000 0.454 164 R N -1.645 118.869 120.500 0.024 0.000 2.919 164 R HA 0.608 4.975 4.340 0.046 0.000 0.260 164 R C -1.367 174.936 176.300 0.006 0.000 1.067 164 R CA -0.585 55.560 56.100 0.074 0.000 1.003 164 R CB 1.623 31.998 30.300 0.126 0.000 1.192 164 R HN 0.108 nan 8.270 nan 0.000 0.488 165 Y N 0.459 120.814 120.300 0.092 0.000 2.518 165 Y HA 0.160 4.736 4.550 0.044 0.000 0.332 165 Y C 0.814 176.772 175.900 0.097 0.000 1.276 165 Y CA -0.449 57.705 58.100 0.091 0.000 1.418 165 Y CB 0.688 39.193 38.460 0.075 0.000 1.527 165 Y HN 0.257 nan 8.280 nan 0.000 0.549 166 E N 1.532 121.908 120.200 0.292 0.000 2.383 166 E HA 0.059 4.437 4.350 0.046 0.000 0.264 166 E C 0.695 177.415 176.600 0.200 0.000 1.050 166 E CA 0.173 56.694 56.400 0.200 0.000 0.896 166 E CB 0.909 30.715 29.700 0.177 0.000 0.982 166 E HN 0.676 nan 8.360 nan 0.000 0.424 167 I N -1.376 119.298 120.570 0.173 0.000 3.883 167 I HA 0.082 4.279 4.170 0.046 0.000 0.326 167 I C 1.029 177.207 176.117 0.103 0.000 1.283 167 I CA 0.065 61.448 61.300 0.140 0.000 1.161 167 I CB 0.040 38.138 38.000 0.162 0.000 1.012 167 I HN 0.281 nan 8.210 nan 0.000 0.421 168 E N 2.002 122.327 120.200 0.208 0.000 2.265 168 E HA -0.164 4.213 4.350 0.046 0.000 0.196 168 E C 2.122 178.847 176.600 0.207 0.000 0.996 168 E CA 1.407 57.998 56.400 0.319 0.000 0.832 168 E CB -0.197 29.699 29.700 0.327 0.000 0.756 168 E HN 0.679 nan 8.360 nan 0.000 0.491 169 L N -0.308 120.988 121.223 0.122 0.000 2.353 169 L HA -0.104 4.263 4.340 0.046 0.000 0.220 169 L C 1.323 178.185 176.870 -0.014 0.000 1.133 169 L CA 1.509 56.384 54.840 0.058 0.000 0.798 169 L CB -0.428 41.675 42.059 0.073 0.000 0.922 169 L HN -0.031 nan 8.230 nan 0.000 0.445 170 N N -1.053 117.610 118.700 -0.061 0.000 2.461 170 N HA -0.048 4.720 4.740 0.046 0.000 0.188 170 N C -0.229 175.171 175.510 -0.183 0.000 1.134 170 N CA 0.371 53.331 53.050 -0.150 0.000 0.878 170 N CB -0.058 38.303 38.487 -0.209 0.000 0.972 170 N HN 0.426 nan 8.380 nan 0.000 0.456 171 Y N 1.261 121.604 120.300 0.071 0.000 2.667 171 Y HA 0.063 4.637 4.550 0.039 0.000 0.340 171 Y C 0.118 176.079 175.900 0.102 0.000 1.303 171 Y CA -0.937 57.209 58.100 0.077 0.000 1.769 171 Y CB -1.074 37.416 38.460 0.050 0.000 1.804 171 Y HN 0.035 nan 8.280 nan 0.000 0.451 172 Y N 1.741 122.084 120.300 0.071 0.000 2.511 172 Y HA 0.334 4.910 4.550 0.043 0.000 0.332 172 Y C 0.132 176.101 175.900 0.115 0.000 1.177 172 Y CA -0.551 57.572 58.100 0.039 0.000 1.422 172 Y CB 0.845 39.309 38.460 0.007 0.000 1.271 172 Y HN 0.297 nan 8.280 nan 0.000 0.550 173 S N 6.811 122.126 115.700 -0.641 0.000 2.571 173 S HA 0.464 4.962 4.470 0.046 0.000 0.284 173 S C -2.368 171.618 174.600 -1.023 0.000 1.128 173 S CA -1.574 56.207 58.200 -0.699 0.000 0.970 173 S CB 1.876 64.926 63.200 -0.251 0.000 1.039 173 S HN 0.499 nan 8.310 nan 0.000 0.485 174 P HA 0.002 nan 4.420 nan 0.000 0.225 174 P C 0.785 177.875 177.300 -0.349 0.000 1.148 174 P CA 0.774 63.466 63.100 -0.679 0.000 0.779 174 P CB 0.170 31.468 31.700 -0.671 0.000 0.780 175 K N -1.210 119.005 120.400 -0.308 0.000 2.365 175 K HA 0.125 4.472 4.320 0.046 0.000 0.197 175 K C 0.903 177.426 176.600 -0.129 0.000 1.042 175 K CA 0.467 56.648 56.287 -0.177 0.000 0.987 175 K CB 0.027 32.441 32.500 -0.142 0.000 0.779 175 K HN 0.066 nan 8.250 nan 0.000 0.484 176 S N 0.557 116.172 115.700 -0.141 0.000 2.503 176 S HA 0.279 4.777 4.470 0.046 0.000 0.301 176 S C 0.381 174.962 174.600 -0.031 0.000 1.087 176 S CA -0.679 57.478 58.200 -0.072 0.000 1.042 176 S CB 1.502 64.666 63.200 -0.060 0.000 1.043 176 S HN 0.010 nan 8.310 nan 0.000 0.489 177 K N 1.972 122.363 120.400 -0.014 0.000 2.444 177 K HA 0.130 4.477 4.320 0.046 0.000 0.193 177 K C -0.068 176.534 176.600 0.003 0.000 1.024 177 K CA 0.206 56.495 56.287 0.003 0.000 1.077 177 K CB 0.101 32.606 32.500 0.008 0.000 0.833 177 K HN 0.456 nan 8.250 nan 0.000 0.517 178 K N 2.366 122.767 120.400 0.002 0.000 2.436 178 K HA -0.064 4.283 4.320 0.046 0.000 0.282 178 K C -0.527 176.034 176.600 -0.064 0.000 1.044 178 K CA 0.465 56.750 56.287 -0.003 0.000 1.028 178 K CB 0.259 32.769 32.500 0.016 0.000 0.919 178 K HN 0.176 nan 8.250 nan 0.000 0.474 179 D N 1.214 121.556 120.400 -0.096 0.000 2.723 179 D HA -0.149 4.519 4.640 0.046 0.000 0.236 179 D C -0.198 175.562 176.300 -0.900 0.000 1.138 179 D CA 1.443 55.233 54.000 -0.352 0.000 0.676 179 D CB -1.365 39.262 40.800 -0.289 0.000 1.069 179 D HN 0.751 nan 8.370 nan 0.000 0.430 180 T N -3.893 110.429 114.554 -0.387 0.000 2.901 180 T HA 0.742 5.120 4.350 0.046 0.000 0.293 180 T C -0.262 174.520 174.700 0.137 0.000 1.084 180 T CA -0.569 61.342 62.100 -0.315 0.000 1.008 180 T CB 3.275 72.064 68.868 -0.132 0.000 1.170 180 T HN 0.072 nan 8.240 nan 0.000 0.509 181 S N -0.262 115.580 115.700 0.238 0.000 2.656 181 S HA 0.773 5.271 4.470 0.046 0.000 0.273 181 S C -0.711 174.136 174.600 0.412 0.000 1.168 181 S CA -0.422 58.023 58.200 0.408 0.000 0.817 181 S CB 1.382 65.000 63.200 0.698 0.000 1.146 181 S HN 1.327 nan 8.310 nan 0.000 0.475 182 T N 0.548 115.336 114.554 0.391 0.000 2.934 182 T HA 0.555 4.933 4.350 0.046 0.000 0.283 182 T C -2.287 172.626 174.700 0.355 0.000 1.005 182 T CA -1.664 60.662 62.100 0.376 0.000 1.041 182 T CB 1.001 69.991 68.868 0.204 0.000 1.042 182 T HN 0.297 nan 8.240 nan 0.000 0.505 183 P HA -0.064 nan 4.420 nan 0.000 0.215 183 P C 1.675 178.904 177.300 -0.117 0.000 1.153 183 P CA 1.563 64.521 63.100 -0.236 0.000 0.853 183 P CB -0.227 31.337 31.700 -0.227 0.000 0.788 184 A N 0.077 122.829 122.820 -0.114 0.000 1.845 184 A HA -0.159 4.189 4.320 0.046 0.000 0.215 184 A C 2.357 179.675 177.584 -0.442 0.000 1.195 184 A CA 2.406 54.139 52.037 -0.506 0.000 0.616 184 A CB -1.724 17.147 19.000 -0.214 0.000 0.832 184 A HN 0.180 nan 8.150 nan 0.000 0.443 185 A N -1.552 121.191 122.820 -0.129 0.000 1.883 185 A HA -0.105 4.242 4.320 0.046 0.000 0.217 185 A C 2.116 179.692 177.584 -0.013 0.000 1.186 185 A CA 1.739 53.744 52.037 -0.053 0.000 0.624 185 A CB -0.779 18.255 19.000 0.057 0.000 0.822 185 A HN 0.605 nan 8.150 nan 0.000 0.444 186 F N 0.767 120.680 119.950 -0.062 0.000 2.134 186 F HA -0.006 4.549 4.527 0.046 0.000 0.299 186 F C 2.409 178.131 175.800 -0.131 0.000 1.097 186 F CA 1.428 59.407 58.000 -0.035 0.000 1.264 186 F CB -0.489 38.590 39.000 0.130 0.000 1.001 186 F HN 0.245 nan 8.300 nan 0.000 0.479 187 G N -0.120 108.668 108.800 -0.020 0.000 2.421 187 G HA2 -0.268 3.720 3.960 0.046 0.000 0.216 187 G HA3 -0.268 3.720 3.960 0.046 0.000 0.216 187 G C 1.697 176.522 174.900 -0.125 0.000 1.171 187 G CA 0.851 45.918 45.100 -0.055 0.000 0.775 187 G HN 0.290 nan 8.290 nan 0.000 0.543 188 K N -0.215 120.004 120.400 -0.302 0.000 2.103 188 K HA -0.066 4.281 4.320 0.046 0.000 0.207 188 K C 2.731 179.264 176.600 -0.112 0.000 1.048 188 K CA 1.611 57.794 56.287 -0.173 0.000 0.930 188 K CB -0.304 32.074 32.500 -0.204 0.000 0.716 188 K HN 0.206 nan 8.250 nan 0.000 0.444 189 T N 1.364 115.820 114.554 -0.164 0.000 2.777 189 T HA -0.082 4.296 4.350 0.046 0.000 0.266 189 T C 1.611 176.217 174.700 -0.156 0.000 1.040 189 T CA 0.792 62.781 62.100 -0.185 0.000 1.141 189 T CB -0.102 68.596 68.868 -0.284 0.000 0.868 189 T HN -0.021 nan 8.240 nan 0.000 0.444 190 L N 2.062 123.184 121.223 -0.169 0.000 2.012 190 L HA -0.085 4.283 4.340 0.046 0.000 0.210 190 L C 2.303 179.258 176.870 0.141 0.000 1.073 190 L CA 1.607 56.441 54.840 -0.010 0.000 0.748 190 L CB -1.364 40.671 42.059 -0.040 0.000 0.891 190 L HN 0.264 nan 8.230 nan 0.000 0.431 191 N N -0.043 118.716 118.700 0.099 0.000 2.025 191 N HA -0.207 4.560 4.740 0.046 0.000 0.194 191 N C 1.689 177.234 175.510 0.058 0.000 1.044 191 N CA 1.613 54.735 53.050 0.120 0.000 0.851 191 N CB -0.001 38.539 38.487 0.090 0.000 1.036 191 N HN 0.272 nan 8.380 nan 0.000 0.422 192 K N -0.115 120.294 120.400 0.014 0.000 2.211 192 K HA -0.060 4.287 4.320 0.046 0.000 0.203 192 K C 1.928 178.520 176.600 -0.012 0.000 1.050 192 K CA 0.672 56.956 56.287 -0.005 0.000 0.945 192 K CB -0.063 32.423 32.500 -0.022 0.000 0.732 192 K HN 0.323 nan 8.250 nan 0.000 0.451 193 L N -0.001 121.213 121.223 -0.015 0.000 2.253 193 L HA 0.036 4.403 4.340 0.046 0.000 0.205 193 L C 2.011 178.869 176.870 -0.020 0.000 1.078 193 L CA 0.659 55.485 54.840 -0.023 0.000 0.805 193 L CB 0.129 42.163 42.059 -0.042 0.000 0.963 193 L HN 0.088 nan 8.230 nan 0.000 0.459 194 I N -1.860 118.706 120.570 -0.007 0.000 3.393 194 I HA 0.065 4.263 4.170 0.046 0.000 0.250 194 I C 2.478 178.502 176.117 -0.154 0.000 1.122 194 I CA 0.718 61.960 61.300 -0.097 0.000 1.484 194 I CB -0.289 37.612 38.000 -0.166 0.000 1.468 194 I HN -0.020 nan 8.210 nan 0.000 0.461 195 A N 0.502 123.262 122.820 -0.100 0.000 1.851 195 A HA -0.213 4.135 4.320 0.046 0.000 0.216 195 A C 1.653 179.217 177.584 -0.034 0.000 1.195 195 A CA 1.983 53.974 52.037 -0.077 0.000 0.622 195 A CB -0.724 18.347 19.000 0.117 0.000 0.831 195 A HN 0.540 nan 8.150 nan 0.000 0.444 196 N N -0.553 118.146 118.700 -0.001 0.000 2.610 196 N HA 0.337 5.105 4.740 0.046 0.000 0.309 196 N C 0.383 175.888 175.510 -0.008 0.000 1.536 196 N CA 0.136 53.185 53.050 -0.002 0.000 0.954 196 N CB 0.138 38.632 38.487 0.013 0.000 1.310 196 N HN 0.429 nan 8.380 nan 0.000 0.502 197 G N 0.478 109.265 108.800 -0.021 0.000 2.782 197 G HA2 0.179 4.167 3.960 0.046 0.000 0.201 197 G HA3 0.179 4.167 3.960 0.046 0.000 0.201 197 G C 0.220 175.109 174.900 -0.019 0.000 1.374 197 G CA -0.336 44.752 45.100 -0.021 0.000 1.039 197 G HN 0.384 nan 8.290 nan 0.000 0.576 198 K N -0.530 119.860 120.400 -0.017 0.000 2.676 198 K HA 0.390 4.738 4.320 0.046 0.000 0.205 198 K C -0.147 176.448 176.600 -0.008 0.000 1.084 198 K CA -0.382 55.898 56.287 -0.012 0.000 1.057 198 K CB 0.078 32.574 32.500 -0.008 0.000 0.791 198 K HN 0.196 nan 8.250 nan 0.000 0.484 199 L N 2.520 123.736 121.223 -0.013 0.000 2.452 199 L HA 0.124 4.492 4.340 0.046 0.000 0.267 199 L C 0.850 177.716 176.870 -0.007 0.000 1.188 199 L CA -0.424 54.415 54.840 -0.003 0.000 0.821 199 L CB 1.018 43.072 42.059 -0.009 0.000 1.102 199 L HN 0.346 nan 8.230 nan 0.000 0.470 200 S N 1.329 117.032 115.700 0.005 0.000 2.624 200 S HA 0.110 4.607 4.470 0.046 0.000 0.263 200 S C 0.907 175.491 174.600 -0.027 0.000 1.287 200 S CA -0.583 57.613 58.200 -0.007 0.000 0.990 200 S CB 1.215 64.418 63.200 0.006 0.000 0.950 200 S HN 0.660 nan 8.310 nan 0.000 0.561 201 K N 0.577 120.950 120.400 -0.046 0.000 2.020 201 K HA -0.202 4.146 4.320 0.046 0.000 0.212 201 K C 1.956 178.496 176.600 -0.100 0.000 1.050 201 K CA 2.148 58.393 56.287 -0.069 0.000 0.929 201 K CB -0.466 31.990 32.500 -0.073 0.000 0.714 201 K HN 0.708 nan 8.250 nan 0.000 0.443 202 E N 0.573 120.683 120.200 -0.149 0.000 2.058 202 E HA -0.168 4.210 4.350 0.046 0.000 0.194 202 E C 1.822 178.309 176.600 -0.189 0.000 0.997 202 E CA 1.451 57.655 56.400 -0.327 0.000 0.801 202 E CB -0.207 29.177 29.700 -0.525 0.000 0.746 202 E HN 0.291 nan 8.360 nan 0.000 0.450 203 N N 0.222 118.930 118.700 0.014 0.000 2.216 203 N HA -0.125 4.643 4.740 0.046 0.000 0.183 203 N C 1.531 177.128 175.510 0.145 0.000 1.017 203 N CA 1.031 54.198 53.050 0.196 0.000 0.861 203 N CB -0.173 38.421 38.487 0.178 0.000 0.986 203 N HN 0.135 nan 8.380 nan 0.000 0.428 204 K N 1.460 121.879 120.400 0.032 0.000 2.057 204 K HA -0.149 4.199 4.320 0.046 0.000 0.207 204 K C 1.955 178.533 176.600 -0.035 0.000 1.049 204 K CA 1.342 57.614 56.287 -0.026 0.000 0.931 204 K CB 0.018 32.478 32.500 -0.067 0.000 0.714 204 K HN 0.029 nan 8.250 nan 0.000 0.440 205 K N -0.132 120.250 120.400 -0.029 0.000 2.026 205 K HA -0.193 4.155 4.320 0.046 0.000 0.208 205 K C 2.049 178.670 176.600 0.036 0.000 1.048 205 K CA 1.502 57.768 56.287 -0.035 0.000 0.929 205 K CB -0.372 32.088 32.500 -0.068 0.000 0.713 205 K HN 0.183 nan 8.250 nan 0.000 0.439 206 F N 1.784 121.705 119.950 -0.050 0.000 2.091 206 F HA -0.242 4.312 4.527 0.046 0.000 0.299 206 F C 1.815 177.638 175.800 0.038 0.000 1.103 206 F CA 1.573 59.598 58.000 0.042 0.000 1.228 206 F CB -0.680 38.428 39.000 0.180 0.000 0.984 206 F HN 0.134 nan 8.300 nan 0.000 0.477 207 L N 0.319 121.456 121.223 -0.143 0.000 2.005 207 L HA -0.101 4.267 4.340 0.046 0.000 0.207 207 L C 2.239 179.008 176.870 -0.169 0.000 1.072 207 L CA 1.744 56.428 54.840 -0.259 0.000 0.744 207 L CB -1.028 40.977 42.059 -0.091 0.000 0.895 207 L HN 0.257 nan 8.230 nan 0.000 0.433 208 L N -0.441 120.714 121.223 -0.114 0.000 2.079 208 L HA -0.231 4.137 4.340 0.046 0.000 0.210 208 L C 2.215 179.055 176.870 -0.049 0.000 1.081 208 L CA 1.339 56.134 54.840 -0.074 0.000 0.752 208 L CB -0.862 41.135 42.059 -0.105 0.000 0.896 208 L HN 0.317 nan 8.230 nan 0.000 0.433 209 D N 0.052 120.407 120.400 -0.075 0.000 2.144 209 D HA -0.151 4.516 4.640 0.046 0.000 0.199 209 D C 2.380 178.635 176.300 -0.074 0.000 0.984 209 D CA 1.021 54.985 54.000 -0.060 0.000 0.834 209 D CB -0.137 40.643 40.800 -0.033 0.000 0.955 209 D HN 0.250 nan 8.370 nan 0.000 0.465 210 L N -0.062 121.074 121.223 -0.145 0.000 1.994 210 L HA -0.163 4.205 4.340 0.046 0.000 0.208 210 L C 2.539 179.360 176.870 -0.081 0.000 1.071 210 L CA 1.047 55.795 54.840 -0.154 0.000 0.745 210 L CB -0.350 41.542 42.059 -0.277 0.000 0.892 210 L HN 0.047 nan 8.230 nan 0.000 0.431 211 M N -1.299 118.275 119.600 -0.043 0.000 2.213 211 M HA -0.206 4.301 4.480 0.046 0.000 0.263 211 M C 2.168 178.491 176.300 0.038 0.000 1.062 211 M CA 1.256 56.569 55.300 0.023 0.000 1.105 211 M CB -0.298 32.365 32.600 0.106 0.000 1.385 211 M HN 0.185 nan 8.290 nan 0.000 0.417 212 L N 0.873 122.115 121.223 0.032 0.000 2.044 212 L HA -0.109 4.259 4.340 0.046 0.000 0.205 212 L C 2.026 178.900 176.870 0.006 0.000 1.075 212 L CA 1.787 56.648 54.840 0.036 0.000 0.747 212 L CB -0.969 41.094 42.059 0.008 0.000 0.903 212 L HN 0.299 nan 8.230 nan 0.000 0.435 213 N N -0.248 118.441 118.700 -0.017 0.000 2.457 213 N HA -0.100 4.668 4.740 0.046 0.000 0.180 213 N C 0.582 176.065 175.510 -0.046 0.000 1.050 213 N CA 0.099 53.132 53.050 -0.028 0.000 0.906 213 N CB -0.468 38.001 38.487 -0.031 0.000 0.968 213 N HN 0.478 nan 8.380 nan 0.000 0.445 214 N N 1.667 120.336 118.700 -0.052 0.000 2.411 214 N HA -0.089 4.679 4.740 0.046 0.000 0.261 214 N C 0.314 175.789 175.510 -0.058 0.000 1.248 214 N CA 0.068 53.073 53.050 -0.075 0.000 0.885 214 N CB 0.509 38.962 38.487 -0.056 0.000 1.062 214 N HN -0.211 nan 8.380 nan 0.000 0.471 215 K N 1.828 122.182 120.400 -0.077 0.000 2.358 215 K HA 0.113 4.461 4.320 0.046 0.000 0.197 215 K C 1.222 177.794 176.600 -0.046 0.000 1.025 215 K CA 0.139 56.396 56.287 -0.051 0.000 1.104 215 K CB 0.239 32.712 32.500 -0.045 0.000 0.855 215 K HN 0.448 nan 8.250 nan 0.000 0.531 216 S N -0.134 115.531 115.700 -0.058 0.000 2.402 216 S HA -0.061 4.436 4.470 0.046 0.000 0.229 216 S C 1.532 176.115 174.600 -0.029 0.000 1.021 216 S CA 1.275 59.449 58.200 -0.044 0.000 0.974 216 S CB 0.067 63.238 63.200 -0.049 0.000 0.800 216 S HN 0.446 nan 8.310 nan 0.000 0.484 217 G N 0.505 109.290 108.800 -0.026 0.000 3.707 217 G HA2 0.189 4.177 3.960 0.046 0.000 0.286 217 G HA3 0.189 4.177 3.960 0.046 0.000 0.286 217 G C 0.038 174.926 174.900 -0.020 0.000 1.112 217 G CA -0.310 44.776 45.100 -0.022 0.000 0.861 217 G HN 0.172 nan 8.290 nan 0.000 0.534 218 D N 0.756 121.145 120.400 -0.019 0.000 2.263 218 D HA -0.104 4.563 4.640 0.046 0.000 0.208 218 D C 2.673 178.963 176.300 -0.016 0.000 0.971 218 D CA 1.617 55.608 54.000 -0.015 0.000 0.867 218 D CB 0.197 40.989 40.800 -0.012 0.000 0.929 218 D HN 0.437 nan 8.370 nan 0.000 0.492 219 T N -2.763 111.780 114.554 -0.019 0.000 3.129 219 T HA 0.198 4.576 4.350 0.046 0.000 0.251 219 T C 1.457 176.139 174.700 -0.031 0.000 1.117 219 T CA 0.020 62.108 62.100 -0.020 0.000 1.034 219 T CB 0.191 69.050 68.868 -0.016 0.000 0.968 219 T HN -0.004 nan 8.240 nan 0.000 0.526 220 L N -0.432 120.770 121.223 -0.035 0.000 2.644 220 L HA 0.514 4.881 4.340 0.046 0.000 0.187 220 L C 2.116 178.954 176.870 -0.052 0.000 1.767 220 L CA -0.842 53.969 54.840 -0.049 0.000 3.065 220 L CB -0.389 41.642 42.059 -0.047 0.000 2.923 220 L HN -0.106 nan 8.230 nan 0.000 0.799 221 I N 0.466 121.003 120.570 -0.056 0.000 2.113 221 I HA -0.391 3.807 4.170 0.046 0.000 0.242 221 I C 2.726 178.817 176.117 -0.043 0.000 1.057 221 I CA 1.754 63.019 61.300 -0.058 0.000 1.314 221 I CB -0.358 37.605 38.000 -0.061 0.000 1.022 221 I HN 0.505 nan 8.210 nan 0.000 0.408 222 K N 0.579 120.965 120.400 -0.025 0.000 2.113 222 K HA -0.308 4.040 4.320 0.046 0.000 0.208 222 K C 1.719 178.304 176.600 -0.025 0.000 1.047 222 K CA 2.389 58.669 56.287 -0.010 0.000 0.928 222 K CB -0.235 32.266 32.500 0.001 0.000 0.716 222 K HN 0.307 nan 8.250 nan 0.000 0.446 223 D N -1.194 119.188 120.400 -0.031 0.000 2.219 223 D HA -0.078 4.590 4.640 0.046 0.000 0.205 223 D C 1.555 177.826 176.300 -0.048 0.000 0.970 223 D CA 1.331 55.312 54.000 -0.033 0.000 0.851 223 D CB -0.009 40.774 40.800 -0.029 0.000 0.943 223 D HN 0.373 nan 8.370 nan 0.000 0.488 224 G N -0.296 108.466 108.800 -0.063 0.000 2.986 224 G HA2 0.171 4.159 3.960 0.046 0.000 0.213 224 G HA3 0.171 4.159 3.960 0.046 0.000 0.213 224 G C 0.589 175.414 174.900 -0.124 0.000 1.156 224 G CA 0.426 45.477 45.100 -0.081 0.000 0.763 224 G HN 0.265 nan 8.290 nan 0.000 0.547 225 V N -2.006 117.823 119.914 -0.142 0.000 3.036 225 V HA 0.605 4.753 4.120 0.046 0.000 0.308 225 V C -2.544 173.361 176.094 -0.314 0.000 1.070 225 V CA -2.666 59.468 62.300 -0.276 0.000 1.056 225 V CB 1.293 32.981 31.823 -0.225 0.000 1.084 225 V HN -0.108 nan 8.190 nan 0.000 0.471 226 P HA 0.165 nan 4.420 nan 0.000 0.271 226 P C 0.796 178.017 177.300 -0.131 0.000 1.216 226 P CA -0.402 62.491 63.100 -0.345 0.000 0.776 226 P CB 0.497 31.939 31.700 -0.429 0.000 0.881 227 K N 3.974 124.350 120.400 -0.040 0.000 2.137 227 K HA -0.297 4.051 4.320 0.046 0.000 0.216 227 K C 0.787 177.437 176.600 0.083 0.000 1.052 227 K CA 2.680 58.979 56.287 0.020 0.000 0.939 227 K CB -1.700 30.810 32.500 0.018 0.000 0.724 227 K HN 0.624 nan 8.250 nan 0.000 0.465 228 D N -1.120 119.369 120.400 0.148 0.000 2.347 228 D HA -0.083 4.585 4.640 0.046 0.000 0.213 228 D C 0.263 176.715 176.300 0.252 0.000 0.985 228 D CA -0.146 53.958 54.000 0.174 0.000 0.879 228 D CB -0.275 40.623 40.800 0.164 0.000 0.919 228 D HN 0.111 nan 8.370 nan 0.000 0.526 229 Y N 1.664 121.984 120.300 0.032 0.000 2.379 229 Y HA 0.266 4.843 4.550 0.046 0.000 0.337 229 Y C 0.910 176.849 175.900 0.065 0.000 1.238 229 Y CA -0.376 57.755 58.100 0.053 0.000 1.405 229 Y CB 0.616 39.098 38.460 0.037 0.000 1.310 229 Y HN -0.288 nan 8.280 nan 0.000 0.569 230 K N 1.280 121.830 120.400 0.250 0.000 2.292 230 K HA 0.629 4.976 4.320 0.046 0.000 0.257 230 K C -1.552 175.228 176.600 0.301 0.000 0.940 230 K CA -0.708 55.706 56.287 0.211 0.000 0.811 230 K CB 1.803 34.376 32.500 0.122 0.000 1.120 230 K HN 0.289 nan 8.250 nan 0.000 0.428 231 V N 2.181 122.222 119.914 0.212 0.000 2.409 231 V HA 0.499 4.646 4.120 0.046 0.000 0.291 231 V C -0.598 175.601 176.094 0.175 0.000 1.020 231 V CA -0.911 61.493 62.300 0.174 0.000 0.848 231 V CB 1.519 33.397 31.823 0.092 0.000 0.990 231 V HN 0.874 nan 8.190 nan 0.000 0.430 232 A N 4.708 127.670 122.820 0.237 0.000 2.511 232 A HA 0.679 5.027 4.320 0.046 0.000 0.340 232 A C -0.190 177.506 177.584 0.187 0.000 1.396 232 A CA -0.527 51.658 52.037 0.248 0.000 0.887 232 A CB -0.016 19.228 19.000 0.407 0.000 1.145 232 A HN 0.856 nan 8.150 nan 0.000 0.497 233 D N 1.009 121.465 120.400 0.093 0.000 2.497 233 D HA 0.642 5.309 4.640 0.046 0.000 0.243 233 D C -0.829 175.495 176.300 0.040 0.000 1.039 233 D CA -0.730 53.293 54.000 0.038 0.000 1.052 233 D CB 1.735 42.535 40.800 -0.000 0.000 1.344 233 D HN 0.096 nan 8.370 nan 0.000 0.553 234 K N 0.501 120.918 120.400 0.029 0.000 2.637 234 K HA 0.302 4.650 4.320 0.046 0.000 0.248 234 K C -0.745 175.871 176.600 0.026 0.000 0.971 234 K CA -0.450 55.859 56.287 0.037 0.000 0.858 234 K CB 1.324 33.867 32.500 0.071 0.000 1.170 234 K HN 0.533 nan 8.250 nan 0.000 0.443 235 S N 1.300 117.006 115.700 0.009 0.000 2.652 235 S HA 0.882 5.380 4.470 0.046 0.000 0.267 235 S C 0.377 174.981 174.600 0.007 0.000 1.201 235 S CA -0.186 58.014 58.200 -0.000 0.000 0.996 235 S CB 1.246 64.438 63.200 -0.014 0.000 1.054 235 S HN 0.791 nan 8.310 nan 0.000 0.561 236 G N -0.880 107.915 108.800 -0.009 0.000 2.616 236 G HA2 0.500 4.487 3.960 0.046 0.000 0.294 236 G HA3 0.500 4.487 3.960 0.046 0.000 0.294 236 G C -2.127 172.747 174.900 -0.043 0.000 1.489 236 G CA -0.715 44.374 45.100 -0.018 0.000 0.836 236 G HN 0.781 nan 8.290 nan 0.000 0.527 237 Q N 0.207 119.971 119.800 -0.060 0.000 2.296 237 Q HA 0.601 4.969 4.340 0.046 0.000 0.254 237 Q C -0.148 175.798 176.000 -0.089 0.000 0.936 237 Q CA -0.658 55.102 55.803 -0.071 0.000 0.834 237 Q CB 1.808 30.506 28.738 -0.066 0.000 1.340 237 Q HN 1.176 nan 8.270 nan 0.000 0.428 238 A N 3.192 125.957 122.820 -0.092 0.000 2.327 238 A HA 0.294 4.642 4.320 0.046 0.000 0.255 238 A C 0.821 178.362 177.584 -0.071 0.000 1.099 238 A CA -0.174 51.809 52.037 -0.089 0.000 0.801 238 A CB 0.244 19.196 19.000 -0.079 0.000 1.062 238 A HN 0.942 nan 8.150 nan 0.000 0.496 239 I N -0.221 120.285 120.570 -0.107 0.000 2.394 239 I HA -0.089 4.109 4.170 0.046 0.000 0.251 239 I C 1.369 177.475 176.117 -0.018 0.000 1.136 239 I CA 1.624 62.859 61.300 -0.108 0.000 1.425 239 I CB -0.272 37.581 38.000 -0.246 0.000 1.079 239 I HN 0.796 nan 8.210 nan 0.000 0.425 240 T N -3.972 110.624 114.554 0.070 0.000 2.950 240 T HA 0.380 4.758 4.350 0.046 0.000 0.288 240 T C -0.039 174.810 174.700 0.248 0.000 1.035 240 T CA -0.538 61.613 62.100 0.085 0.000 1.028 240 T CB 1.257 70.204 68.868 0.133 0.000 1.109 240 T HN 0.175 nan 8.240 nan 0.000 0.514 241 Y N -0.144 120.237 120.300 0.134 0.000 3.721 241 Y HA -0.154 4.425 4.550 0.049 0.000 0.218 241 Y C 1.473 177.449 175.900 0.127 0.000 1.188 241 Y CA 0.890 59.082 58.100 0.153 0.000 1.607 241 Y CB -2.518 36.103 38.460 0.268 0.000 1.496 241 Y HN 1.560 nan 8.280 nan 0.000 0.626 242 A N -1.252 121.657 122.820 0.147 0.000 2.783 242 A HA -0.239 4.108 4.320 0.046 0.000 0.292 242 A C 0.832 178.478 177.584 0.105 0.000 1.495 242 A CA 1.026 53.124 52.037 0.102 0.000 0.787 242 A CB -1.692 17.369 19.000 0.102 0.000 1.017 242 A HN 0.682 nan 8.150 nan 0.000 0.516 243 S N -0.160 115.597 115.700 0.095 0.000 2.503 243 S HA 0.385 4.882 4.470 0.046 0.000 0.317 243 S C 0.359 174.946 174.600 -0.022 0.000 1.162 243 S CA 0.196 58.404 58.200 0.014 0.000 1.124 243 S CB 0.145 63.287 63.200 -0.097 0.000 1.207 243 S HN 0.697 nan 8.310 nan 0.000 0.538 244 R N 3.726 124.224 120.500 -0.002 0.000 2.451 244 R HA 0.441 4.808 4.340 0.046 0.000 0.307 244 R C -1.159 175.132 176.300 -0.015 0.000 0.965 244 R CA -0.424 55.665 56.100 -0.019 0.000 0.865 244 R CB 0.325 30.618 30.300 -0.013 0.000 1.174 244 R HN 0.429 nan 8.270 nan 0.000 0.455 245 N N 2.042 120.732 118.700 -0.017 0.000 2.380 245 N HA 0.409 5.177 4.740 0.046 0.000 0.290 245 N C -1.639 173.876 175.510 0.008 0.000 1.236 245 N CA -0.711 52.360 53.050 0.034 0.000 0.780 245 N CB 2.048 40.592 38.487 0.095 0.000 1.438 245 N HN 0.531 nan 8.380 nan 0.000 0.491 246 D N 0.134 120.531 120.400 -0.004 0.000 2.977 246 D HA 0.381 5.048 4.640 0.046 0.000 0.220 246 D C -1.419 174.837 176.300 -0.074 0.000 1.267 246 D CA -0.473 53.506 54.000 -0.034 0.000 0.884 246 D CB 1.619 42.388 40.800 -0.052 0.000 1.667 246 D HN 0.281 nan 8.370 nan 0.000 0.536 247 V N 0.593 120.472 119.914 -0.058 0.000 2.680 247 V HA 1.077 5.225 4.120 0.046 0.000 0.309 247 V C -0.722 175.277 176.094 -0.158 0.000 1.052 247 V CA -0.431 61.803 62.300 -0.111 0.000 0.908 247 V CB 1.135 32.959 31.823 0.003 0.000 1.001 247 V HN 0.800 nan 8.190 nan 0.000 0.431 248 A N 3.371 126.014 122.820 -0.295 0.000 2.609 248 A HA 0.903 5.251 4.320 0.046 0.000 0.291 248 A C -1.638 175.579 177.584 -0.612 0.000 1.096 248 A CA -0.567 51.279 52.037 -0.318 0.000 0.684 248 A CB 1.687 20.604 19.000 -0.139 0.000 1.282 248 A HN 0.916 nan 8.150 nan 0.000 0.412 249 F N 0.933 120.827 119.950 -0.093 0.000 2.375 249 F HA 0.525 5.079 4.527 0.046 0.000 0.361 249 F C 0.036 175.618 175.800 -0.364 0.000 1.117 249 F CA -0.512 57.333 58.000 -0.258 0.000 1.037 249 F CB 1.965 40.882 39.000 -0.138 0.000 1.192 249 F HN 0.268 nan 8.300 nan 0.000 0.452 250 V N 4.147 123.828 119.914 -0.388 0.000 2.435 250 V HA 0.339 4.487 4.120 0.046 0.000 0.290 250 V C -0.972 174.832 176.094 -0.484 0.000 1.030 250 V CA -1.013 61.138 62.300 -0.249 0.000 0.881 250 V CB 1.271 33.035 31.823 -0.098 0.000 0.983 250 V HN 0.473 nan 8.190 nan 0.000 0.445 251 Y N 4.913 125.187 120.300 -0.045 0.000 2.447 251 Y HA 0.447 5.024 4.550 0.046 0.000 0.325 251 Y C -2.429 173.225 175.900 -0.410 0.000 0.976 251 Y CA -2.889 55.113 58.100 -0.164 0.000 1.280 251 Y CB 1.397 39.801 38.460 -0.093 0.000 1.104 251 Y HN 0.484 nan 8.280 nan 0.000 0.486 252 P HA -0.060 nan 4.420 nan 0.000 0.267 252 P C -0.159 176.813 177.300 -0.546 0.000 1.200 252 P CA -0.370 61.910 63.100 -1.367 0.000 0.772 252 P CB 0.738 31.955 31.700 -0.806 0.000 0.855 253 K N 2.199 122.367 120.400 -0.387 0.000 2.448 253 K HA 0.156 4.504 4.320 0.046 0.000 0.278 253 K C 1.114 177.656 176.600 -0.097 0.000 1.009 253 K CA 0.924 57.148 56.287 -0.105 0.000 0.995 253 K CB -0.690 31.819 32.500 0.015 0.000 0.917 253 K HN 0.765 nan 8.250 nan 0.000 0.481 254 G N 2.370 111.134 108.800 -0.060 0.000 2.241 254 G HA2 -0.298 3.690 3.960 0.046 0.000 0.244 254 G HA3 -0.298 3.690 3.960 0.046 0.000 0.244 254 G C 0.008 174.881 174.900 -0.045 0.000 0.998 254 G CA 0.454 45.528 45.100 -0.043 0.000 0.621 254 G HN 0.658 nan 8.290 nan 0.000 0.519 255 Q N 0.474 120.236 119.800 -0.063 0.000 2.312 255 Q HA 0.648 5.015 4.340 0.046 0.000 0.263 255 Q C 1.408 177.427 176.000 0.032 0.000 0.995 255 Q CA 0.149 55.932 55.803 -0.033 0.000 0.853 255 Q CB 1.453 30.148 28.738 -0.070 0.000 1.300 255 Q HN 0.462 nan 8.270 nan 0.000 0.448 256 S N 2.197 117.924 115.700 0.045 0.000 2.483 256 S HA 0.145 4.643 4.470 0.046 0.000 0.221 256 S C 0.215 174.938 174.600 0.205 0.000 1.030 256 S CA -0.123 58.128 58.200 0.084 0.000 0.925 256 S CB 0.286 63.492 63.200 0.009 0.000 0.795 256 S HN 0.586 nan 8.310 nan 0.000 0.511 257 E N 3.869 124.135 120.200 0.110 0.000 2.344 257 E HA 0.320 4.698 4.350 0.046 0.000 0.270 257 E C -2.453 174.138 176.600 -0.015 0.000 1.021 257 E CA -1.870 54.569 56.400 0.064 0.000 0.887 257 E CB 0.918 30.618 29.700 0.000 0.000 0.997 257 E HN 0.390 nan 8.360 nan 0.000 0.429 258 P HA 0.366 nan 4.420 nan 0.000 0.283 258 P C -0.402 176.690 177.300 -0.347 0.000 1.271 258 P CA -0.626 62.159 63.100 -0.524 0.000 0.841 258 P CB 1.083 32.336 31.700 -0.745 0.000 1.122 259 I N 1.030 121.336 120.570 -0.440 0.000 2.321 259 I HA 0.156 4.354 4.170 0.046 0.000 0.291 259 I C 0.271 176.161 176.117 -0.378 0.000 0.998 259 I CA -0.822 60.198 61.300 -0.465 0.000 1.227 259 I CB 1.328 38.925 38.000 -0.671 0.000 1.368 259 I HN 0.002 nan 8.210 nan 0.000 0.466 260 V N 7.516 127.258 119.914 -0.287 0.000 2.470 260 V HA 0.144 4.292 4.120 0.046 0.000 0.276 260 V C -0.146 175.779 176.094 -0.281 0.000 1.040 260 V CA -0.221 61.904 62.300 -0.291 0.000 1.008 260 V CB 1.033 32.785 31.823 -0.119 0.000 0.990 260 V HN 0.384 nan 8.190 nan 0.000 0.477 261 L N 7.401 128.436 121.223 -0.314 0.000 2.343 261 L HA 0.651 5.019 4.340 0.046 0.000 0.278 261 L C -0.546 176.191 176.870 -0.221 0.000 0.996 261 L CA -0.008 54.693 54.840 -0.232 0.000 0.831 261 L CB 1.859 43.793 42.059 -0.208 0.000 1.232 261 L HN 0.388 nan 8.230 nan 0.000 0.413 262 V N 7.001 126.798 119.914 -0.196 0.000 2.378 262 V HA 0.512 4.660 4.120 0.046 0.000 0.288 262 V C -0.109 175.732 176.094 -0.422 0.000 1.016 262 V CA -0.319 61.776 62.300 -0.341 0.000 0.840 262 V CB 1.551 33.127 31.823 -0.412 0.000 0.994 262 V HN 0.605 nan 8.190 nan 0.000 0.431 263 I N 5.736 126.072 120.570 -0.391 0.000 2.411 263 I HA 0.474 4.672 4.170 0.046 0.000 0.284 263 I C -1.123 174.840 176.117 -0.257 0.000 1.012 263 I CA -0.224 60.889 61.300 -0.312 0.000 1.119 263 I CB 1.384 39.278 38.000 -0.177 0.000 1.261 263 I HN 0.350 nan 8.210 nan 0.000 0.448 264 F N 3.779 123.449 119.950 -0.466 0.000 2.436 264 F HA 0.629 5.185 4.527 0.048 0.000 0.340 264 F C 0.629 176.056 175.800 -0.622 0.000 1.113 264 F CA -1.179 56.436 58.000 -0.642 0.000 1.022 264 F CB 2.062 40.372 39.000 -1.150 0.000 1.128 264 F HN 0.334 nan 8.300 nan 0.000 0.466 265 T N 0.748 115.288 114.554 -0.023 0.000 2.909 265 T HA 0.787 5.165 4.350 0.046 0.000 0.299 265 T C -0.986 173.891 174.700 0.295 0.000 1.073 265 T CA -0.771 61.428 62.100 0.166 0.000 0.999 265 T CB 2.519 71.425 68.868 0.064 0.000 1.098 265 T HN 0.644 nan 8.240 nan 0.000 0.477 266 N N 0.143 119.086 118.700 0.404 0.000 2.853 266 N HA 0.603 5.370 4.740 0.046 0.000 0.258 266 N C -1.551 174.164 175.510 0.342 0.000 1.444 266 N CA -1.032 52.202 53.050 0.307 0.000 0.837 266 N CB 1.418 40.044 38.487 0.232 0.000 1.489 266 N HN 0.737 nan 8.380 nan 0.000 0.529 267 K N -0.912 119.694 120.400 0.343 0.000 2.349 267 K HA 0.395 4.742 4.320 0.046 0.000 0.243 267 K C -0.432 176.411 176.600 0.405 0.000 1.058 267 K CA -0.729 55.755 56.287 0.329 0.000 0.871 267 K CB 0.991 33.614 32.500 0.205 0.000 1.337 267 K HN 0.433 nan 8.250 nan 0.000 0.469 268 D N 0.608 121.205 120.400 0.329 0.000 2.178 268 D HA -0.046 4.622 4.640 0.046 0.000 0.202 268 D C -0.134 176.399 176.300 0.389 0.000 0.974 268 D CA 1.285 55.471 54.000 0.310 0.000 0.841 268 D CB 0.169 41.099 40.800 0.217 0.000 0.953 268 D HN 0.291 nan 8.370 nan 0.000 0.478 269 N N 0.555 119.423 118.700 0.280 0.000 2.361 269 N HA 0.082 4.850 4.740 0.046 0.000 0.302 269 N C 0.883 176.214 175.510 -0.299 0.000 1.074 269 N CA -0.366 52.733 53.050 0.082 0.000 0.850 269 N CB 2.487 40.989 38.487 0.027 0.000 1.228 269 N HN -0.144 nan 8.380 nan 0.000 0.491 270 K N 0.743 120.676 120.400 -0.777 0.000 2.059 270 K HA -0.171 4.176 4.320 0.046 0.000 0.212 270 K C 1.333 177.644 176.600 -0.482 0.000 1.050 270 K CA 1.888 57.501 56.287 -1.123 0.000 0.927 270 K CB 0.038 32.137 32.500 -0.668 0.000 0.714 270 K HN 0.621 nan 8.250 nan 0.000 0.447 271 S N 0.050 115.602 115.700 -0.246 0.000 2.605 271 S HA 0.065 4.562 4.470 0.046 0.000 0.217 271 S C -0.159 174.401 174.600 -0.067 0.000 0.958 271 S CA -0.506 57.622 58.200 -0.121 0.000 0.919 271 S CB 0.064 63.219 63.200 -0.075 0.000 0.780 271 S HN 0.099 nan 8.310 nan 0.000 0.507 272 D N 3.318 123.681 120.400 -0.062 0.000 2.488 272 D HA 0.135 4.803 4.640 0.046 0.000 0.238 272 D C 0.036 176.345 176.300 0.015 0.000 1.138 272 D CA 0.689 54.691 54.000 0.004 0.000 0.873 272 D CB 0.596 41.429 40.800 0.056 0.000 1.183 272 D HN 0.270 nan 8.370 nan 0.000 0.458 273 K N 3.734 124.148 120.400 0.023 0.000 2.130 273 K HA 0.387 4.735 4.320 0.046 0.000 0.268 273 K C -2.098 174.527 176.600 0.041 0.000 0.983 273 K CA -1.426 54.875 56.287 0.023 0.000 0.893 273 K CB 1.695 34.206 32.500 0.019 0.000 1.066 273 K HN 0.329 nan 8.250 nan 0.000 0.450 274 P HA 0.190 nan 4.420 nan 0.000 0.280 274 P C -0.954 176.368 177.300 0.035 0.000 1.272 274 P CA -0.611 62.512 63.100 0.039 0.000 0.819 274 P CB 0.833 32.546 31.700 0.022 0.000 1.122 275 N N 0.644 119.361 118.700 0.028 0.000 2.442 275 N HA 0.113 4.881 4.740 0.046 0.000 0.274 275 N C 0.121 175.595 175.510 -0.061 0.000 1.002 275 N CA -0.193 52.880 53.050 0.039 0.000 0.910 275 N CB 0.796 39.397 38.487 0.189 0.000 1.244 275 N HN 0.103 nan 8.380 nan 0.000 0.492 276 D N 1.961 122.339 120.400 -0.037 0.000 2.178 276 D HA -0.122 4.546 4.640 0.046 0.000 0.201 276 D C 1.323 177.565 176.300 -0.097 0.000 0.980 276 D CA 1.128 55.089 54.000 -0.064 0.000 0.842 276 D CB 0.390 41.170 40.800 -0.034 0.000 0.948 276 D HN 0.472 nan 8.370 nan 0.000 0.472 277 K N 0.597 120.966 120.400 -0.051 0.000 2.218 277 K HA -0.126 4.222 4.320 0.046 0.000 0.205 277 K C 1.796 178.272 176.600 -0.207 0.000 1.046 277 K CA 0.320 56.590 56.287 -0.028 0.000 0.933 277 K CB -0.476 32.099 32.500 0.124 0.000 0.728 277 K HN 0.089 nan 8.250 nan 0.000 0.454 278 L N 0.557 121.441 121.223 -0.565 0.000 2.012 278 L HA -0.112 4.256 4.340 0.046 0.000 0.210 278 L C 1.830 178.466 176.870 -0.389 0.000 1.073 278 L CA 1.792 56.056 54.840 -0.959 0.000 0.748 278 L CB -0.454 41.069 42.059 -0.893 0.000 0.891 278 L HN 0.250 nan 8.230 nan 0.000 0.431 279 I N -1.128 119.296 120.570 -0.243 0.000 2.315 279 I HA -0.263 3.934 4.170 0.046 0.000 0.248 279 I C 2.659 178.701 176.117 -0.125 0.000 1.117 279 I CA 1.369 62.576 61.300 -0.154 0.000 1.404 279 I CB -0.493 37.439 38.000 -0.113 0.000 1.071 279 I HN 0.415 nan 8.210 nan 0.000 0.419 280 S N 0.724 116.358 115.700 -0.111 0.000 2.359 280 S HA -0.234 4.263 4.470 0.046 0.000 0.224 280 S C 1.902 176.456 174.600 -0.078 0.000 1.035 280 S CA 1.667 59.819 58.200 -0.079 0.000 1.018 280 S CB -0.207 62.960 63.200 -0.055 0.000 0.876 280 S HN 0.435 nan 8.310 nan 0.000 0.448 281 E N -0.344 119.809 120.200 -0.079 0.000 2.152 281 E HA -0.059 4.319 4.350 0.046 0.000 0.192 281 E C 2.127 178.680 176.600 -0.078 0.000 0.983 281 E CA 1.357 57.726 56.400 -0.051 0.000 0.818 281 E CB -0.246 29.464 29.700 0.016 0.000 0.758 281 E HN 0.533 nan 8.360 nan 0.000 0.467 282 T N 1.007 115.495 114.554 -0.110 0.000 2.737 282 T HA -0.136 4.242 4.350 0.046 0.000 0.265 282 T C 2.016 176.656 174.700 -0.101 0.000 1.038 282 T CA 1.239 63.269 62.100 -0.117 0.000 1.144 282 T CB -0.162 68.630 68.868 -0.125 0.000 0.866 282 T HN 0.222 nan 8.240 nan 0.000 0.434 283 A N 1.634 124.398 122.820 -0.093 0.000 1.902 283 A HA -0.110 4.237 4.320 0.046 0.000 0.217 283 A C 2.234 179.771 177.584 -0.078 0.000 1.181 283 A CA 1.729 53.718 52.037 -0.080 0.000 0.623 283 A CB -0.540 18.411 19.000 -0.082 0.000 0.818 283 A HN 0.411 nan 8.150 nan 0.000 0.443 284 K N -0.266 120.081 120.400 -0.088 0.000 2.020 284 K HA -0.193 4.155 4.320 0.046 0.000 0.212 284 K C 2.419 178.970 176.600 -0.081 0.000 1.050 284 K CA 1.808 58.038 56.287 -0.095 0.000 0.929 284 K CB -0.294 32.157 32.500 -0.081 0.000 0.714 284 K HN 0.450 nan 8.250 nan 0.000 0.443 285 S N -0.007 115.644 115.700 -0.081 0.000 2.348 285 S HA -0.114 4.384 4.470 0.046 0.000 0.221 285 S C 1.995 176.542 174.600 -0.087 0.000 1.033 285 S CA 1.506 59.653 58.200 -0.090 0.000 1.010 285 S CB -0.217 62.915 63.200 -0.112 0.000 0.891 285 S HN 0.220 nan 8.310 nan 0.000 0.442 286 V N 2.455 122.328 119.914 -0.069 0.000 2.343 286 V HA -0.151 3.997 4.120 0.046 0.000 0.247 286 V C 2.610 178.754 176.094 0.084 0.000 1.051 286 V CA 1.689 63.975 62.300 -0.023 0.000 1.036 286 V CB -0.594 31.238 31.823 0.015 0.000 0.654 286 V HN 0.494 nan 8.190 nan 0.000 0.451 287 M N -0.295 119.368 119.600 0.105 0.000 2.267 287 M HA -0.156 4.352 4.480 0.046 0.000 0.263 287 M C 2.033 178.422 176.300 0.148 0.000 1.063 287 M CA 1.539 56.964 55.300 0.209 0.000 1.090 287 M CB -1.117 31.503 32.600 0.033 0.000 1.392 287 M HN 0.344 nan 8.290 nan 0.000 0.422 288 K N -0.189 120.217 120.400 0.009 0.000 2.442 288 K HA -0.126 4.222 4.320 0.046 0.000 0.198 288 K C 1.510 178.056 176.600 -0.091 0.000 1.042 288 K CA 0.563 56.834 56.287 -0.027 0.000 0.958 288 K CB 0.074 32.539 32.500 -0.057 0.000 0.766 288 K HN 0.212 nan 8.250 nan 0.000 0.474 289 E N -0.170 119.901 120.200 -0.215 0.000 2.358 289 E HA 0.005 4.382 4.350 0.046 0.000 0.195 289 E C 0.200 176.420 176.600 -0.634 0.000 1.010 289 E CA 0.704 56.808 56.400 -0.493 0.000 0.856 289 E CB 0.057 29.277 29.700 -0.800 0.000 0.795 289 E HN 0.112 nan 8.360 nan 0.000 0.504 290 F N 0.000 119.943 119.950 -0.011 0.000 2.286 290 F HA 0.000 4.555 4.527 0.046 0.000 0.279 290 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 290 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574