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 3gtp_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.591 176.600 -0.015 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 E N -0.683 119.507 120.200 -0.016 0.000 2.244 4 E HA 0.401 4.753 4.350 0.003 0.000 0.196 4 E C 1.003 177.596 176.600 -0.013 0.000 0.939 4 E CA 0.645 57.037 56.400 -0.013 0.000 0.884 4 E CB 0.614 30.306 29.700 -0.013 0.000 0.850 4 E HN 0.406 nan 8.360 nan 0.000 0.481 5 G N 0.164 108.955 108.800 -0.016 0.000 3.418 5 G HA2 0.332 4.294 3.960 0.003 0.000 0.179 5 G HA3 0.332 4.294 3.960 0.003 0.000 0.179 5 G C -2.324 172.565 174.900 -0.018 0.000 1.212 5 G CA -0.826 44.265 45.100 -0.015 0.000 0.935 5 G HN -0.071 nan 8.290 nan 0.000 0.716 6 P HA 0.044 nan 4.420 nan 0.000 0.252 6 P C -0.809 176.474 177.300 -0.029 0.000 1.136 6 P CA 0.854 63.937 63.100 -0.028 0.000 0.778 6 P CB 0.230 31.905 31.700 -0.041 0.000 0.722 7 Q N 3.156 122.945 119.800 -0.019 0.000 2.509 7 Q HA 0.215 4.557 4.340 0.003 0.000 0.230 7 Q C -0.167 175.823 176.000 -0.017 0.000 1.089 7 Q CA -0.531 55.259 55.803 -0.021 0.000 0.901 7 Q CB 0.772 29.500 28.738 -0.015 0.000 1.208 7 Q HN 0.183 nan 8.270 nan 0.000 0.529 8 V N 3.010 122.903 119.914 -0.036 0.000 2.775 8 V HA 0.297 4.419 4.120 0.003 0.000 0.299 8 V C 0.227 176.303 176.094 -0.029 0.000 1.062 8 V CA -0.210 62.068 62.300 -0.037 0.000 1.063 8 V CB 0.555 32.281 31.823 -0.162 0.000 0.994 8 V HN 0.607 nan 8.190 nan 0.000 0.483 9 K N 3.768 124.175 120.400 0.012 0.000 2.616 9 K HA 0.562 4.884 4.320 0.003 0.000 0.255 9 K C -1.535 175.092 176.600 0.046 0.000 0.995 9 K CA -0.770 55.516 56.287 -0.001 0.000 0.860 9 K CB 1.271 33.755 32.500 -0.027 0.000 1.264 9 K HN 0.299 nan 8.250 nan 0.000 0.451 10 I N 2.963 123.555 120.570 0.037 0.000 2.581 10 I HA 0.268 4.440 4.170 0.003 0.000 0.288 10 I C 1.324 177.468 176.117 0.046 0.000 1.047 10 I CA -0.587 60.761 61.300 0.079 0.000 1.374 10 I CB 0.585 38.617 38.000 0.054 0.000 1.423 10 I HN 0.832 nan 8.210 nan 0.000 0.549 11 R N 3.092 123.627 120.500 0.059 0.000 2.107 11 R HA 0.388 4.730 4.340 0.003 0.000 0.195 11 R C 0.068 176.411 176.300 0.071 0.000 1.214 11 R CA -0.283 55.852 56.100 0.058 0.000 1.129 11 R CB 0.254 30.594 30.300 0.067 0.000 1.045 11 R HN 0.553 nan 8.270 nan 0.000 0.489 12 E N 0.622 120.871 120.200 0.082 0.000 2.195 12 E HA 0.672 5.024 4.350 0.003 0.000 0.271 12 E C -1.520 175.126 176.600 0.078 0.000 0.923 12 E CA -0.757 55.687 56.400 0.074 0.000 0.790 12 E CB 2.247 31.991 29.700 0.073 0.000 1.155 12 E HN 0.406 nan 8.360 nan 0.000 0.402 13 A N 1.754 124.611 122.820 0.062 0.000 2.574 13 A HA 0.729 5.051 4.320 0.003 0.000 0.297 13 A C -0.900 176.711 177.584 0.044 0.000 1.062 13 A CA -0.491 51.581 52.037 0.058 0.000 0.686 13 A CB 1.629 20.658 19.000 0.048 0.000 1.285 13 A HN 0.619 nan 8.150 nan 0.000 0.403 14 S N 0.480 116.205 115.700 0.043 0.000 2.800 14 S HA 0.459 4.932 4.470 0.003 0.000 0.293 14 S C 0.227 174.845 174.600 0.031 0.000 1.209 14 S CA -0.318 57.902 58.200 0.033 0.000 0.884 14 S CB 0.599 63.820 63.200 0.035 0.000 1.244 14 S HN 0.667 nan 8.310 nan 0.000 0.540 15 K N 0.525 120.941 120.400 0.026 0.000 2.439 15 K HA 0.090 4.412 4.320 0.003 0.000 0.197 15 K C -0.262 176.356 176.600 0.029 0.000 1.041 15 K CA 1.138 57.438 56.287 0.023 0.000 0.970 15 K CB -0.284 32.227 32.500 0.018 0.000 0.773 15 K HN 0.564 nan 8.250 nan 0.000 0.479 16 D N -0.433 119.989 120.400 0.036 0.000 2.497 16 D HA 0.078 4.721 4.640 0.003 0.000 0.256 16 D C -0.359 175.973 176.300 0.053 0.000 1.273 16 D CA -0.124 53.901 54.000 0.042 0.000 0.812 16 D CB 0.539 41.361 40.800 0.036 0.000 1.190 16 D HN 0.033 nan 8.370 nan 0.000 0.524 17 N N 1.131 119.866 118.700 0.058 0.000 2.371 17 N HA 0.284 5.026 4.740 0.003 0.000 0.291 17 N C -0.858 174.709 175.510 0.094 0.000 1.053 17 N CA -0.255 52.839 53.050 0.073 0.000 0.870 17 N CB 3.484 42.009 38.487 0.062 0.000 1.503 17 N HN -0.226 nan 8.380 nan 0.000 0.485 18 V N -0.133 119.865 119.914 0.141 0.000 2.320 18 V HA 0.292 4.414 4.120 0.003 0.000 0.268 18 V C -0.327 175.955 176.094 0.313 0.000 1.021 18 V CA -0.918 61.513 62.300 0.218 0.000 0.813 18 V CB 1.074 33.039 31.823 0.236 0.000 1.054 18 V HN 0.446 nan 8.190 nan 0.000 0.444 19 D N 5.176 125.690 120.400 0.190 0.000 2.325 19 D HA 0.567 5.209 4.640 0.003 0.000 0.251 19 D C -0.681 175.718 176.300 0.165 0.000 1.196 19 D CA 0.076 54.136 54.000 0.100 0.000 0.866 19 D CB 0.849 41.694 40.800 0.076 0.000 1.101 19 D HN 0.580 nan 8.370 nan 0.000 0.476 20 F N 2.969 122.904 119.950 -0.026 0.000 2.622 20 F HA 0.397 4.926 4.527 0.003 0.000 0.318 20 F C -0.861 174.858 175.800 -0.135 0.000 1.135 20 F CA -1.403 56.551 58.000 -0.076 0.000 1.015 20 F CB 0.409 39.369 39.000 -0.066 0.000 1.275 20 F HN -0.056 nan 8.300 nan 0.000 0.457 21 I N 3.520 124.022 120.570 -0.114 0.000 2.948 21 I HA 0.140 4.312 4.170 0.003 0.000 0.290 21 I C -0.133 175.996 176.117 0.021 0.000 1.226 21 I CA -0.153 60.982 61.300 -0.276 0.000 1.413 21 I CB 1.036 38.834 38.000 -0.337 0.000 1.352 21 I HN 0.875 nan 8.210 nan 0.000 0.597 22 L N 4.237 125.436 121.223 -0.041 0.000 2.490 22 L HA 0.318 4.660 4.340 0.003 0.000 0.256 22 L C 0.040 176.937 176.870 0.045 0.000 1.089 22 L CA 0.032 54.928 54.840 0.094 0.000 0.916 22 L CB 0.737 42.895 42.059 0.165 0.000 1.188 22 L HN 0.590 nan 8.230 nan 0.000 0.476 23 S N 1.871 117.575 115.700 0.007 0.000 2.596 23 S HA 0.117 4.589 4.470 0.003 0.000 0.260 23 S C 0.445 175.069 174.600 0.040 0.000 1.336 23 S CA -0.066 58.144 58.200 0.016 0.000 0.993 23 S CB 0.599 63.793 63.200 -0.009 0.000 0.923 23 S HN 0.823 nan 8.310 nan 0.000 0.567 24 N N 0.094 118.827 118.700 0.055 0.000 2.629 24 N HA -0.167 4.575 4.740 0.003 0.000 0.278 24 N C -0.802 174.723 175.510 0.025 0.000 1.102 24 N CA 0.826 53.901 53.050 0.042 0.000 0.759 24 N CB -1.505 36.992 38.487 0.017 0.000 0.911 24 N HN 0.542 nan 8.380 nan 0.000 0.553 25 V N -1.695 118.247 119.914 0.046 0.000 3.206 25 V HA 0.573 4.695 4.120 0.003 0.000 0.305 25 V C 0.265 176.359 176.094 0.000 0.000 1.257 25 V CA -1.272 61.010 62.300 -0.030 0.000 1.057 25 V CB 1.599 33.327 31.823 -0.158 0.000 1.075 25 V HN 0.230 nan 8.190 nan 0.000 0.443 26 D N 0.177 120.549 120.400 -0.046 0.000 2.424 26 D HA 0.262 4.904 4.640 0.003 0.000 0.244 26 D C 0.934 177.157 176.300 -0.127 0.000 1.134 26 D CA 0.318 54.301 54.000 -0.029 0.000 0.881 26 D CB 1.499 42.281 40.800 -0.029 0.000 1.191 26 D HN 0.744 nan 8.370 nan 0.000 0.445 27 L N 4.303 125.538 121.223 0.020 0.000 1.970 27 L HA -0.176 4.166 4.340 0.003 0.000 0.212 27 L C 2.085 178.923 176.870 -0.054 0.000 1.071 27 L CA 2.091 56.940 54.840 0.014 0.000 0.751 27 L CB -0.486 41.695 42.059 0.204 0.000 0.889 27 L HN 0.573 nan 8.230 nan 0.000 0.432 28 A N -0.160 122.660 122.820 -0.000 0.000 1.984 28 A HA -0.402 3.920 4.320 0.003 0.000 0.224 28 A C 2.375 179.944 177.584 -0.025 0.000 1.256 28 A CA 2.990 55.028 52.037 0.002 0.000 0.679 28 A CB -0.955 18.050 19.000 0.008 0.000 0.829 28 A HN 0.743 nan 8.150 nan 0.000 0.483 29 M N -1.203 118.352 119.600 -0.076 0.000 2.085 29 M HA 0.073 4.556 4.480 0.003 0.000 0.258 29 M C 2.387 178.620 176.300 -0.112 0.000 1.089 29 M CA 1.759 57.006 55.300 -0.088 0.000 1.123 29 M CB -0.417 32.119 32.600 -0.107 0.000 1.284 29 M HN 0.441 nan 8.290 nan 0.000 0.421 30 A N 0.984 123.647 122.820 -0.261 0.000 1.968 30 A HA -0.375 3.947 4.320 0.003 0.000 0.227 30 A C 1.721 179.294 177.584 -0.018 0.000 1.381 30 A CA 2.856 54.702 52.037 -0.319 0.000 0.697 30 A CB -1.940 16.497 19.000 -0.938 0.000 0.836 30 A HN 0.814 nan 8.150 nan 0.000 0.497 31 N N -0.743 118.014 118.700 0.094 0.000 2.004 31 N HA -0.137 4.605 4.740 0.003 0.000 0.196 31 N C 1.876 177.447 175.510 0.101 0.000 1.064 31 N CA 2.178 55.344 53.050 0.193 0.000 0.855 31 N CB -0.476 38.084 38.487 0.121 0.000 1.056 31 N HN 0.330 nan 8.380 nan 0.000 0.423 32 S N -0.301 115.426 115.700 0.045 0.000 2.413 32 S HA -0.176 4.296 4.470 0.003 0.000 0.237 32 S C 1.782 176.404 174.600 0.036 0.000 1.044 32 S CA 1.147 59.366 58.200 0.031 0.000 1.024 32 S CB -0.529 62.677 63.200 0.011 0.000 0.829 32 S HN 0.420 nan 8.310 nan 0.000 0.475 33 L N 2.137 123.380 121.223 0.033 0.000 2.017 33 L HA -0.122 4.220 4.340 0.003 0.000 0.208 33 L C 2.408 179.323 176.870 0.075 0.000 1.073 33 L CA 1.961 56.825 54.840 0.038 0.000 0.745 33 L CB -0.408 41.661 42.059 0.017 0.000 0.894 33 L HN 0.313 nan 8.230 nan 0.000 0.432 34 R N -0.639 119.932 120.500 0.119 0.000 2.092 34 R HA -0.115 4.227 4.340 0.003 0.000 0.231 34 R C 2.190 178.555 176.300 0.108 0.000 1.119 34 R CA 1.248 57.439 56.100 0.152 0.000 0.970 34 R CB -0.467 29.994 30.300 0.269 0.000 0.864 34 R HN 0.349 nan 8.270 nan 0.000 0.440 35 R N 0.677 121.228 120.500 0.085 0.000 2.064 35 R HA -0.034 4.308 4.340 0.003 0.000 0.228 35 R C 2.417 178.750 176.300 0.054 0.000 1.144 35 R CA 1.371 57.506 56.100 0.059 0.000 0.932 35 R CB -0.969 29.357 30.300 0.043 0.000 0.833 35 R HN 0.040 nan 8.270 nan 0.000 0.429 36 V N 1.837 121.780 119.914 0.047 0.000 2.527 36 V HA -0.327 3.795 4.120 0.003 0.000 0.255 36 V C 2.348 178.472 176.094 0.050 0.000 1.081 36 V CA 1.766 64.091 62.300 0.042 0.000 1.092 36 V CB -0.335 31.508 31.823 0.032 0.000 0.673 36 V HN 0.337 nan 8.190 nan 0.000 0.470 37 M N -1.082 118.555 119.600 0.061 0.000 2.062 37 M HA -0.143 4.339 4.480 0.003 0.000 0.259 37 M C 1.982 178.324 176.300 0.070 0.000 1.076 37 M CA 2.233 57.574 55.300 0.067 0.000 1.122 37 M CB -0.240 32.411 32.600 0.085 0.000 1.312 37 M HN 0.217 nan 8.290 nan 0.000 0.412 38 I N -0.005 120.609 120.570 0.073 0.000 2.208 38 I HA -0.265 3.907 4.170 0.003 0.000 0.245 38 I C 2.437 178.597 176.117 0.072 0.000 1.097 38 I CA 1.583 62.926 61.300 0.071 0.000 1.363 38 I CB -1.051 36.989 38.000 0.066 0.000 1.051 38 I HN 0.420 nan 8.210 nan 0.000 0.413 39 A N 0.780 123.639 122.820 0.065 0.000 1.859 39 A HA -0.056 4.266 4.320 0.003 0.000 0.212 39 A C 1.882 179.507 177.584 0.069 0.000 1.238 39 A CA 0.583 52.660 52.037 0.067 0.000 0.613 39 A CB -0.372 18.660 19.000 0.052 0.000 0.904 39 A HN 0.433 nan 8.150 nan 0.000 0.457 40 E N 0.495 120.727 120.200 0.054 0.000 2.444 40 E HA 0.194 4.546 4.350 0.003 0.000 0.191 40 E C -0.279 176.346 176.600 0.042 0.000 1.041 40 E CA -0.296 56.131 56.400 0.046 0.000 0.883 40 E CB -0.084 29.636 29.700 0.033 0.000 1.024 40 E HN 0.763 nan 8.360 nan 0.000 0.470 41 I N -0.213 120.385 120.570 0.047 0.000 2.308 41 I HA 0.344 4.516 4.170 0.003 0.000 0.293 41 I C -2.536 173.598 176.117 0.029 0.000 1.078 41 I CA -2.603 58.718 61.300 0.034 0.000 1.292 41 I CB -0.088 37.932 38.000 0.033 0.000 1.423 41 I HN -0.360 nan 8.210 nan 0.000 0.493 42 P HA 0.159 nan 4.420 nan 0.000 0.267 42 P C -0.229 177.056 177.300 -0.026 0.000 1.201 42 P CA 0.291 63.358 63.100 -0.056 0.000 0.775 42 P CB 0.727 32.341 31.700 -0.143 0.000 0.854 43 T N 0.866 115.411 114.554 -0.014 0.000 2.769 43 T HA 0.448 4.800 4.350 0.003 0.000 0.306 43 T C -1.428 173.378 174.700 0.176 0.000 1.400 43 T CA -0.488 61.667 62.100 0.091 0.000 1.007 43 T CB 0.704 69.672 68.868 0.166 0.000 1.392 43 T HN 0.163 nan 8.240 nan 0.000 0.500 44 L N 2.134 123.459 121.223 0.171 0.000 2.307 44 L HA 0.890 5.232 4.340 0.003 0.000 0.282 44 L C -0.528 176.468 176.870 0.209 0.000 1.051 44 L CA 0.115 55.075 54.840 0.200 0.000 0.804 44 L CB 0.784 42.888 42.059 0.074 0.000 1.197 44 L HN 0.869 nan 8.230 nan 0.000 0.431 45 A N 4.557 127.508 122.820 0.218 0.000 2.605 45 A HA 0.563 4.885 4.320 0.003 0.000 0.294 45 A C -1.116 176.418 177.584 -0.083 0.000 1.062 45 A CA -0.777 51.233 52.037 -0.045 0.000 0.682 45 A CB 0.685 19.517 19.000 -0.280 0.000 1.278 45 A HN 0.480 nan 8.150 nan 0.000 0.410 46 I N 0.858 121.343 120.570 -0.142 0.000 2.880 46 I HA 0.121 4.293 4.170 0.003 0.000 0.296 46 I C 0.543 176.545 176.117 -0.191 0.000 1.220 46 I CA 1.154 62.377 61.300 -0.127 0.000 1.435 46 I CB 0.331 38.258 38.000 -0.123 0.000 1.339 46 I HN 0.895 nan 8.210 nan 0.000 0.583 47 D N 1.922 122.267 120.400 -0.091 0.000 2.755 47 D HA 0.130 4.772 4.640 0.003 0.000 0.293 47 D C -0.616 175.680 176.300 -0.008 0.000 1.642 47 D CA 0.042 53.999 54.000 -0.071 0.000 0.825 47 D CB 0.447 41.308 40.800 0.101 0.000 1.303 47 D HN 0.504 nan 8.370 nan 0.000 0.434 48 S N 0.190 115.876 115.700 -0.022 0.000 2.482 48 S HA 0.339 4.812 4.470 0.003 0.000 0.295 48 S C -1.816 172.781 174.600 -0.004 0.000 1.038 48 S CA -0.587 57.617 58.200 0.006 0.000 0.968 48 S CB 0.551 63.776 63.200 0.041 0.000 1.182 48 S HN -0.010 nan 8.310 nan 0.000 0.441 49 V N 4.557 124.474 119.914 0.004 0.000 2.350 49 V HA 0.507 4.629 4.120 0.003 0.000 0.285 49 V C 0.013 176.120 176.094 0.021 0.000 1.014 49 V CA -0.687 61.616 62.300 0.006 0.000 0.831 49 V CB 1.226 33.050 31.823 0.003 0.000 1.000 49 V HN 0.846 nan 8.190 nan 0.000 0.433 50 E N 3.077 123.292 120.200 0.024 0.000 2.229 50 E HA 0.476 4.828 4.350 0.003 0.000 0.283 50 E C -0.867 175.748 176.600 0.025 0.000 1.030 50 E CA -0.255 56.164 56.400 0.031 0.000 0.836 50 E CB 1.770 31.494 29.700 0.040 0.000 1.068 50 E HN 0.546 nan 8.360 nan 0.000 0.401 51 V N 3.909 123.838 119.914 0.026 0.000 2.350 51 V HA 0.090 4.212 4.120 0.003 0.000 0.285 51 V C 0.857 176.964 176.094 0.022 0.000 1.014 51 V CA -0.468 61.847 62.300 0.024 0.000 0.831 51 V CB 1.218 33.057 31.823 0.026 0.000 1.000 51 V HN 0.797 nan 8.190 nan 0.000 0.433 52 E N 3.900 124.112 120.200 0.021 0.000 2.011 52 E HA -0.017 4.335 4.350 0.003 0.000 0.191 52 E C 0.687 177.299 176.600 0.020 0.000 0.979 52 E CA 1.449 57.860 56.400 0.018 0.000 0.822 52 E CB 0.326 30.035 29.700 0.015 0.000 0.782 52 E HN 0.801 nan 8.360 nan 0.000 0.459 53 T N -0.903 113.665 114.554 0.024 0.000 2.909 53 T HA 0.462 4.814 4.350 0.003 0.000 0.299 53 T C -0.961 173.760 174.700 0.035 0.000 1.073 53 T CA -1.000 61.118 62.100 0.030 0.000 0.999 53 T CB 1.587 70.476 68.868 0.035 0.000 1.098 53 T HN 0.209 nan 8.240 nan 0.000 0.477 54 N N 0.928 119.647 118.700 0.032 0.000 2.751 54 N HA 0.195 4.937 4.740 0.003 0.000 0.238 54 N C -0.282 175.239 175.510 0.019 0.000 1.351 54 N CA -0.488 52.578 53.050 0.026 0.000 0.751 54 N CB 0.893 39.394 38.487 0.023 0.000 1.342 54 N HN 0.779 nan 8.380 nan 0.000 0.540 55 T N -0.595 113.972 114.554 0.022 0.000 3.268 55 T HA 0.233 4.585 4.350 0.003 0.000 0.244 55 T C 0.313 175.005 174.700 -0.013 0.000 0.915 55 T CA -0.324 61.781 62.100 0.008 0.000 0.935 55 T CB -0.681 68.196 68.868 0.016 0.000 1.110 55 T HN 0.319 nan 8.240 nan 0.000 0.573 56 T N 1.348 115.890 114.554 -0.020 0.000 2.849 56 T HA 0.272 4.624 4.350 0.003 0.000 0.284 56 T C 1.894 176.561 174.700 -0.055 0.000 1.004 56 T CA -0.490 61.583 62.100 -0.045 0.000 1.021 56 T CB 1.415 70.251 68.868 -0.054 0.000 1.013 56 T HN 0.260 nan 8.240 nan 0.000 0.527 57 V N -0.935 118.932 119.914 -0.077 0.000 3.141 57 V HA 0.180 4.302 4.120 0.003 0.000 0.265 57 V C 0.618 176.643 176.094 -0.116 0.000 1.126 57 V CA 0.812 63.062 62.300 -0.085 0.000 1.141 57 V CB -1.369 30.400 31.823 -0.090 0.000 0.743 57 V HN 0.557 nan 8.190 nan 0.000 0.492 58 L N 1.287 122.424 121.223 -0.143 0.000 2.357 58 L HA 0.772 5.115 4.340 0.003 0.000 0.273 58 L C 0.696 177.524 176.870 -0.069 0.000 1.080 58 L CA -0.195 54.528 54.840 -0.195 0.000 0.803 58 L CB 0.895 42.766 42.059 -0.313 0.000 1.174 58 L HN 0.164 nan 8.230 nan 0.000 0.443 59 A N 1.186 124.002 122.820 -0.006 0.000 2.332 59 A HA 0.148 4.470 4.320 0.003 0.000 0.258 59 A C 0.827 178.471 177.584 0.100 0.000 1.087 59 A CA -0.410 51.663 52.037 0.061 0.000 0.802 59 A CB 0.211 19.268 19.000 0.095 0.000 1.042 59 A HN 0.918 nan 8.150 nan 0.000 0.489 60 D N 0.829 121.274 120.400 0.075 0.000 2.137 60 D HA -0.221 4.421 4.640 0.003 0.000 0.189 60 D C 1.630 177.993 176.300 0.105 0.000 0.998 60 D CA 2.041 56.085 54.000 0.074 0.000 0.839 60 D CB -0.178 40.653 40.800 0.051 0.000 0.962 60 D HN 0.873 nan 8.370 nan 0.000 0.446 61 E N 0.363 120.621 120.200 0.096 0.000 2.472 61 E HA -0.138 4.214 4.350 0.003 0.000 0.200 61 E C 1.972 178.631 176.600 0.098 0.000 1.046 61 E CA 0.208 56.653 56.400 0.076 0.000 0.871 61 E CB -0.537 29.183 29.700 0.033 0.000 0.806 61 E HN 0.350 nan 8.360 nan 0.000 0.533 62 F N 1.735 121.694 119.950 0.014 0.000 2.009 62 F HA -0.105 4.424 4.527 0.003 0.000 0.293 62 F C 2.274 178.120 175.800 0.076 0.000 1.156 62 F CA 1.547 59.561 58.000 0.025 0.000 1.168 62 F CB -0.111 38.891 39.000 0.005 0.000 0.981 62 F HN -0.140 nan 8.300 nan 0.000 0.475 63 I N 0.853 121.658 120.570 0.393 0.000 2.143 63 I HA -0.416 3.756 4.170 0.003 0.000 0.245 63 I C 2.638 178.846 176.117 0.152 0.000 1.068 63 I CA 1.532 62.970 61.300 0.231 0.000 1.326 63 I CB -1.323 36.744 38.000 0.111 0.000 1.028 63 I HN 0.274 nan 8.210 nan 0.000 0.412 64 A N 0.294 123.184 122.820 0.116 0.000 1.903 64 A HA -0.372 3.950 4.320 0.003 0.000 0.219 64 A C 2.250 179.857 177.584 0.039 0.000 1.191 64 A CA 2.610 54.680 52.037 0.055 0.000 0.638 64 A CB -1.307 17.721 19.000 0.047 0.000 0.823 64 A HN 0.682 nan 8.150 nan 0.000 0.451 65 H N -0.356 118.693 119.070 -0.035 0.000 2.265 65 H HA -0.153 4.404 4.556 0.003 0.000 0.295 65 H C 2.305 177.605 175.328 -0.047 0.000 1.084 65 H CA 2.300 58.303 56.048 -0.075 0.000 1.261 65 H CB -0.133 29.541 29.762 -0.146 0.000 1.360 65 H HN 0.420 nan 8.280 nan 0.000 0.487 66 R N 0.058 120.600 120.500 0.071 0.000 2.112 66 R HA -0.182 4.160 4.340 0.003 0.000 0.242 66 R C 2.654 178.906 176.300 -0.081 0.000 1.137 66 R CA 1.874 57.986 56.100 0.020 0.000 0.944 66 R CB -0.860 29.541 30.300 0.168 0.000 0.857 66 R HN 0.389 nan 8.270 nan 0.000 0.435 67 L N 0.137 121.332 121.223 -0.047 0.000 2.129 67 L HA -0.150 4.192 4.340 0.003 0.000 0.212 67 L C 2.634 179.418 176.870 -0.143 0.000 1.087 67 L CA 1.423 56.221 54.840 -0.070 0.000 0.757 67 L CB -0.929 41.104 42.059 -0.044 0.000 0.896 67 L HN 0.377 nan 8.230 nan 0.000 0.434 68 G N 0.349 109.017 108.800 -0.219 0.000 2.511 68 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 68 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 68 G C 1.467 176.175 174.900 -0.320 0.000 1.218 68 G CA 0.550 45.447 45.100 -0.338 0.000 0.788 68 G HN 0.128 nan 8.290 nan 0.000 0.560 69 L N 1.095 122.143 121.223 -0.292 0.000 2.089 69 L HA -0.010 4.333 4.340 0.003 0.000 0.213 69 L C 1.717 178.512 176.870 -0.125 0.000 1.079 69 L CA 0.757 55.477 54.840 -0.200 0.000 0.758 69 L CB -1.334 40.622 42.059 -0.173 0.000 0.891 69 L HN 0.224 nan 8.230 nan 0.000 0.433 70 I N 2.991 123.500 120.570 -0.103 0.000 3.015 70 I HA -0.099 4.073 4.170 0.003 0.000 0.309 70 I C -1.530 174.561 176.117 -0.042 0.000 1.229 70 I CA -0.701 60.567 61.300 -0.053 0.000 1.430 70 I CB -0.040 37.936 38.000 -0.039 0.000 1.347 70 I HN 0.040 nan 8.210 nan 0.000 0.544 71 P HA 0.194 nan 4.420 nan 0.000 0.269 71 P C -0.862 176.447 177.300 0.015 0.000 1.263 71 P CA 0.177 63.279 63.100 0.004 0.000 0.813 71 P CB 0.351 32.060 31.700 0.016 0.000 0.868 72 L N 2.413 123.645 121.223 0.014 0.000 2.331 72 L HA 0.408 4.750 4.340 0.003 0.000 0.275 72 L C 0.794 177.686 176.870 0.036 0.000 1.022 72 L CA -1.244 53.608 54.840 0.020 0.000 0.812 72 L CB 1.353 43.412 42.059 0.000 0.000 1.257 72 L HN 0.203 nan 8.230 nan 0.000 0.435 73 Q N 0.690 120.519 119.800 0.049 0.000 2.271 73 Q HA 0.094 4.436 4.340 0.003 0.000 0.273 73 Q C -0.040 175.983 176.000 0.039 0.000 1.051 73 Q CA 0.455 56.295 55.803 0.062 0.000 0.901 73 Q CB 0.858 29.667 28.738 0.119 0.000 1.174 73 Q HN 0.620 nan 8.270 nan 0.000 0.385 74 S N 4.010 119.732 115.700 0.038 0.000 2.602 74 S HA 0.041 4.513 4.470 0.003 0.000 0.240 74 S C 0.860 175.469 174.600 0.016 0.000 0.992 74 S CA -0.254 57.961 58.200 0.025 0.000 0.971 74 S CB -0.024 63.197 63.200 0.035 0.000 0.855 74 S HN 0.768 nan 8.310 nan 0.000 0.481 75 M N 3.181 122.796 119.600 0.025 0.000 2.180 75 M HA -0.140 4.342 4.480 0.003 0.000 0.260 75 M C 0.903 177.207 176.300 0.006 0.000 1.071 75 M CA 1.951 57.262 55.300 0.018 0.000 1.096 75 M CB -0.600 32.016 32.600 0.027 0.000 1.276 75 M HN 0.061 nan 8.290 nan 0.000 0.426 76 D N 0.585 120.990 120.400 0.008 0.000 2.332 76 D HA -0.036 4.606 4.640 0.003 0.000 0.244 76 D C 1.755 178.043 176.300 -0.020 0.000 1.136 76 D CA 0.115 54.113 54.000 -0.004 0.000 0.884 76 D CB -0.240 40.562 40.800 0.003 0.000 0.906 76 D HN 0.377 nan 8.370 nan 0.000 0.520 77 I N 1.281 121.837 120.570 -0.024 0.000 2.248 77 I HA -0.249 3.923 4.170 0.003 0.000 0.248 77 I C 1.546 177.615 176.117 -0.080 0.000 1.107 77 I CA 1.500 62.770 61.300 -0.049 0.000 1.373 77 I CB -0.308 37.665 38.000 -0.045 0.000 1.055 77 I HN 0.009 nan 8.210 nan 0.000 0.418 78 E N -0.026 120.134 120.200 -0.067 0.000 2.505 78 E HA -0.179 4.173 4.350 0.003 0.000 0.197 78 E C 1.398 177.955 176.600 -0.071 0.000 1.111 78 E CA 0.129 56.481 56.400 -0.080 0.000 0.887 78 E CB -0.015 29.652 29.700 -0.055 0.000 0.913 78 E HN 0.669 nan 8.360 nan 0.000 0.517 79 Q N -0.683 119.079 119.800 -0.064 0.000 2.140 79 Q HA 0.131 4.474 4.340 0.003 0.000 0.227 79 Q C 0.052 176.020 176.000 -0.054 0.000 0.798 79 Q CA -0.402 55.372 55.803 -0.048 0.000 0.987 79 Q CB 0.298 29.020 28.738 -0.027 0.000 1.161 79 Q HN 0.056 nan 8.270 nan 0.000 0.480 80 L N 2.289 123.464 121.223 -0.079 0.000 2.371 80 L HA 0.355 4.697 4.340 0.003 0.000 0.272 80 L C -0.439 176.357 176.870 -0.124 0.000 1.124 80 L CA 0.062 54.853 54.840 -0.081 0.000 0.816 80 L CB 1.458 43.467 42.059 -0.084 0.000 1.129 80 L HN 0.229 nan 8.230 nan 0.000 0.448 81 E N 3.102 123.256 120.200 -0.077 0.000 2.197 81 E HA 0.156 4.508 4.350 0.003 0.000 0.281 81 E C -1.115 175.455 176.600 -0.050 0.000 0.995 81 E CA -0.669 55.694 56.400 -0.063 0.000 0.808 81 E CB 0.564 30.268 29.700 0.008 0.000 1.093 81 E HN 0.562 nan 8.360 nan 0.000 0.394 82 Y N 2.699 122.963 120.300 -0.060 0.000 2.881 82 Y HA -0.160 4.393 4.550 0.003 0.000 0.335 82 Y C 1.633 177.493 175.900 -0.066 0.000 1.263 82 Y CA 0.282 58.331 58.100 -0.084 0.000 1.572 82 Y CB 0.547 38.945 38.460 -0.103 0.000 1.237 82 Y HN 0.623 nan 8.280 nan 0.000 0.568 83 S N 3.113 118.891 115.700 0.131 0.000 2.442 83 S HA -0.221 4.251 4.470 0.003 0.000 0.236 83 S C 1.857 176.478 174.600 0.034 0.000 1.007 83 S CA 1.301 59.547 58.200 0.077 0.000 0.965 83 S CB -0.219 63.034 63.200 0.090 0.000 0.773 83 S HN 0.756 nan 8.310 nan 0.000 0.504 84 R N 1.753 122.260 120.500 0.010 0.000 2.115 84 R HA -0.007 4.335 4.340 0.003 0.000 0.230 84 R C 0.973 177.211 176.300 -0.103 0.000 1.111 84 R CA 1.496 57.559 56.100 -0.061 0.000 0.976 84 R CB -0.450 29.776 30.300 -0.124 0.000 0.870 84 R HN 0.253 nan 8.270 nan 0.000 0.445 85 D N 1.573 121.927 120.400 -0.075 0.000 2.191 85 D HA -0.080 4.563 4.640 0.003 0.000 0.221 85 D C 0.527 176.686 176.300 -0.236 0.000 1.006 85 D CA 0.664 54.575 54.000 -0.148 0.000 0.910 85 D CB -0.859 39.916 40.800 -0.043 0.000 1.031 85 D HN 0.231 nan 8.370 nan 0.000 0.447 86 C N 2.106 121.351 119.300 -0.092 0.000 1.492 86 C HA -0.235 4.227 4.460 0.003 0.000 0.451 86 C C 1.465 176.426 174.990 -0.049 0.000 1.479 86 C CA -0.398 58.609 59.018 -0.018 0.000 1.641 86 C CB -1.624 26.144 27.740 0.047 0.000 2.985 86 C HN 0.210 nan 8.230 nan 0.000 0.561 87 F N 4.599 124.560 119.950 0.019 0.000 2.733 87 F HA 0.141 4.669 4.527 0.002 0.000 0.301 87 F C 1.776 177.581 175.800 0.008 0.000 1.240 87 F CA 0.425 58.432 58.000 0.012 0.000 1.432 87 F CB -0.755 38.250 39.000 0.008 0.000 1.089 87 F HN 0.883 nan 8.300 nan 0.000 0.533 88 C N -0.935 118.440 119.300 0.125 0.000 2.358 88 C HA 0.468 4.930 4.460 0.003 0.000 0.342 88 C C 0.350 175.361 174.990 0.035 0.000 1.234 88 C CA -1.303 57.763 59.018 0.080 0.000 1.969 88 C CB 0.921 28.699 27.740 0.063 0.000 2.346 88 C HN 0.486 nan 8.230 nan 0.000 0.525 89 E N 2.793 123.003 120.200 0.017 0.000 2.415 89 E HA 0.028 4.380 4.350 0.003 0.000 0.263 89 E C 0.665 177.235 176.600 -0.050 0.000 0.995 89 E CA 0.442 56.837 56.400 -0.009 0.000 0.915 89 E CB 0.375 30.069 29.700 -0.010 0.000 0.951 89 E HN 0.901 nan 8.360 nan 0.000 0.449 90 D N 1.828 122.200 120.400 -0.047 0.000 3.911 90 D HA -0.302 4.341 4.640 0.003 0.000 0.184 90 D C 0.048 176.333 176.300 -0.025 0.000 0.769 90 D CA 2.305 56.273 54.000 -0.054 0.000 0.856 90 D CB -0.734 39.992 40.800 -0.125 0.000 0.405 90 D HN 0.817 nan 8.370 nan 0.000 0.331 91 H N -0.298 118.789 119.070 0.027 0.000 2.559 91 H HA 0.631 5.190 4.556 0.005 0.000 0.343 91 H C 0.411 175.755 175.328 0.027 0.000 1.209 91 H CA -0.302 55.763 56.048 0.028 0.000 1.287 91 H CB 1.327 31.107 29.762 0.029 0.000 1.650 91 H HN 0.741 nan 8.280 nan 0.000 0.567 92 C N -0.341 119.100 119.300 0.234 0.000 3.320 92 C HA 0.231 4.693 4.460 0.003 0.000 0.335 92 C C 0.179 175.237 174.990 0.114 0.000 1.430 92 C CA -0.537 58.572 59.018 0.152 0.000 1.271 92 C CB 1.046 28.839 27.740 0.088 0.000 1.609 92 C HN 0.887 nan 8.230 nan 0.000 0.457 93 D N -0.089 120.357 120.400 0.077 0.000 2.363 93 D HA 0.015 4.657 4.640 0.003 0.000 0.226 93 D C 1.389 177.708 176.300 0.032 0.000 1.020 93 D CA 0.486 54.512 54.000 0.043 0.000 0.892 93 D CB -0.011 40.808 40.800 0.032 0.000 0.900 93 D HN 0.694 nan 8.370 nan 0.000 0.531 94 K N 0.222 120.648 120.400 0.043 0.000 2.379 94 K HA 0.045 4.368 4.320 0.003 0.000 0.194 94 K C 0.937 177.555 176.600 0.030 0.000 1.031 94 K CA 0.752 57.060 56.287 0.036 0.000 1.037 94 K CB 0.233 32.762 32.500 0.049 0.000 0.824 94 K HN 0.444 nan 8.250 nan 0.000 0.516 95 C N -1.861 117.463 119.300 0.040 0.000 3.480 95 C HA 0.367 4.829 4.460 0.003 0.000 0.480 95 C C 0.462 175.468 174.990 0.026 0.000 1.410 95 C CA -0.227 58.812 59.018 0.035 0.000 2.172 95 C CB -0.144 27.632 27.740 0.061 0.000 3.162 95 C HN 0.194 nan 8.230 nan 0.000 0.635 96 S N 0.648 116.365 115.700 0.028 0.000 2.541 96 S HA 0.766 5.239 4.470 0.003 0.000 0.280 96 S C -1.138 173.441 174.600 -0.035 0.000 1.112 96 S CA -0.350 57.843 58.200 -0.011 0.000 0.925 96 S CB 1.745 64.915 63.200 -0.050 0.000 1.067 96 S HN 0.518 nan 8.310 nan 0.000 0.479 97 V N 2.510 122.390 119.914 -0.056 0.000 2.350 97 V HA 0.440 4.563 4.120 0.003 0.000 0.276 97 V C 0.024 176.062 176.094 -0.093 0.000 1.028 97 V CA -0.736 61.522 62.300 -0.069 0.000 0.860 97 V CB 0.818 32.592 31.823 -0.081 0.000 0.990 97 V HN 0.795 nan 8.190 nan 0.000 0.453 98 V N 6.715 126.573 119.914 -0.094 0.000 2.607 98 V HA 0.518 4.640 4.120 0.003 0.000 0.289 98 V C 0.151 176.205 176.094 -0.067 0.000 1.053 98 V CA -0.274 61.962 62.300 -0.106 0.000 0.996 98 V CB 1.430 33.197 31.823 -0.094 0.000 0.995 98 V HN 0.701 nan 8.190 nan 0.000 0.476 99 L N 2.646 123.834 121.223 -0.059 0.000 2.303 99 L HA 0.809 5.151 4.340 0.003 0.000 0.256 99 L C -0.509 176.349 176.870 -0.020 0.000 1.034 99 L CA -0.661 54.157 54.840 -0.037 0.000 0.832 99 L CB 2.375 44.411 42.059 -0.037 0.000 1.403 99 L HN 0.462 nan 8.230 nan 0.000 0.419 100 T N 1.780 116.329 114.554 -0.007 0.000 2.886 100 T HA 0.640 4.992 4.350 0.003 0.000 0.292 100 T C -1.134 173.571 174.700 0.010 0.000 1.012 100 T CA -0.368 61.733 62.100 0.002 0.000 0.982 100 T CB 2.362 71.233 68.868 0.006 0.000 1.018 100 T HN 0.340 nan 8.240 nan 0.000 0.451 101 L N 3.623 124.853 121.223 0.012 0.000 2.349 101 L HA 0.616 4.958 4.340 0.003 0.000 0.278 101 L C -1.251 175.633 176.870 0.024 0.000 0.996 101 L CA -0.233 54.618 54.840 0.020 0.000 0.825 101 L CB 1.668 43.737 42.059 0.017 0.000 1.243 101 L HN 0.647 nan 8.230 nan 0.000 0.412 102 Q N 3.842 123.661 119.800 0.030 0.000 2.397 102 Q HA 0.958 5.300 4.340 0.003 0.000 0.275 102 Q C -1.144 174.891 176.000 0.058 0.000 1.090 102 Q CA -0.564 55.264 55.803 0.041 0.000 0.809 102 Q CB 2.373 31.130 28.738 0.032 0.000 1.362 102 Q HN 0.751 nan 8.270 nan 0.000 0.431 103 A N 1.240 124.108 122.820 0.081 0.000 2.567 103 A HA 0.937 5.259 4.320 0.003 0.000 0.289 103 A C -1.964 175.744 177.584 0.207 0.000 1.177 103 A CA -0.688 51.415 52.037 0.109 0.000 0.694 103 A CB 1.663 20.697 19.000 0.058 0.000 1.292 103 A HN 0.664 nan 8.150 nan 0.000 0.425 104 F N -0.683 119.263 119.950 -0.008 0.000 2.669 104 F HA 0.544 5.073 4.527 0.003 0.000 0.315 104 F C 0.215 176.009 175.800 -0.009 0.000 1.109 104 F CA 0.094 58.089 58.000 -0.008 0.000 1.028 104 F CB 0.889 39.888 39.000 -0.003 0.000 1.287 104 F HN 1.056 nan 8.300 nan 0.000 0.452 105 G N 3.580 112.004 108.800 -0.626 0.000 2.299 105 G HA2 0.305 4.267 3.960 0.003 0.000 0.256 105 G HA3 0.305 4.267 3.960 0.003 0.000 0.256 105 G C 0.034 174.591 174.900 -0.572 0.000 1.259 105 G CA 0.125 44.920 45.100 -0.509 0.000 0.943 105 G HN 0.861 nan 8.290 nan 0.000 0.479 106 E N 1.101 121.172 120.200 -0.215 0.000 2.228 106 E HA 0.093 4.445 4.350 0.003 0.000 0.197 106 E C 1.879 178.435 176.600 -0.072 0.000 0.909 106 E CA 0.625 56.977 56.400 -0.080 0.000 0.911 106 E CB 0.401 30.121 29.700 0.034 0.000 0.887 106 E HN 0.573 nan 8.360 nan 0.000 0.481 107 S N -0.557 115.102 115.700 -0.068 0.000 2.745 107 S HA 0.261 4.734 4.470 0.003 0.000 0.292 107 S C 0.916 175.480 174.600 -0.060 0.000 1.127 107 S CA -0.689 57.484 58.200 -0.045 0.000 1.007 107 S CB 1.045 64.230 63.200 -0.025 0.000 1.165 107 S HN -0.021 nan 8.310 nan 0.000 0.544 108 E N 1.615 121.790 120.200 -0.041 0.000 2.005 108 E HA 0.006 4.358 4.350 0.003 0.000 0.191 108 E C 0.953 177.529 176.600 -0.040 0.000 0.987 108 E CA 1.275 57.651 56.400 -0.041 0.000 0.814 108 E CB -1.201 28.482 29.700 -0.027 0.000 0.772 108 E HN 0.812 nan 8.360 nan 0.000 0.453 109 S N 2.276 117.959 115.700 -0.028 0.000 2.589 109 S HA 0.033 4.505 4.470 0.003 0.000 0.306 109 S C 0.080 174.662 174.600 -0.030 0.000 1.221 109 S CA -0.214 57.972 58.200 -0.024 0.000 1.159 109 S CB -0.564 62.629 63.200 -0.012 0.000 0.990 109 S HN 0.065 nan 8.310 nan 0.000 0.514 110 T N 4.604 119.135 114.554 -0.038 0.000 2.274 110 T HA -0.106 4.246 4.350 0.003 0.000 0.178 110 T C 0.456 175.129 174.700 -0.046 0.000 1.049 110 T CA 0.813 62.884 62.100 -0.049 0.000 1.255 110 T CB -0.706 68.134 68.868 -0.046 0.000 0.980 110 T HN 0.805 nan 8.240 nan 0.000 0.434 111 T N 6.149 120.666 114.554 -0.062 0.000 2.771 111 T HA 0.244 4.596 4.350 0.003 0.000 0.291 111 T C 0.790 175.437 174.700 -0.087 0.000 0.954 111 T CA -0.743 61.325 62.100 -0.054 0.000 1.045 111 T CB 0.595 69.428 68.868 -0.059 0.000 0.917 111 T HN 0.516 nan 8.240 nan 0.000 0.484 112 N N 1.199 119.837 118.700 -0.102 0.000 2.408 112 N HA 0.451 5.193 4.740 0.003 0.000 0.260 112 N C -0.892 174.448 175.510 -0.284 0.000 1.242 112 N CA -0.638 52.246 53.050 -0.277 0.000 0.959 112 N CB 0.862 39.050 38.487 -0.499 0.000 1.201 112 N HN 0.249 nan 8.380 nan 0.000 0.511 113 V N 2.432 122.104 119.914 -0.403 0.000 2.380 113 V HA 0.230 4.352 4.120 0.003 0.000 0.272 113 V C -0.998 174.916 176.094 -0.300 0.000 1.011 113 V CA -0.590 61.568 62.300 -0.237 0.000 0.826 113 V CB -0.317 31.435 31.823 -0.119 0.000 1.040 113 V HN 0.549 nan 8.190 nan 0.000 0.441 114 Y N 1.603 121.908 120.300 0.008 0.000 2.295 114 Y HA 0.189 4.741 4.550 0.004 0.000 0.331 114 Y C 1.885 177.791 175.900 0.010 0.000 1.311 114 Y CA 0.573 58.678 58.100 0.009 0.000 1.430 114 Y CB 0.993 39.459 38.460 0.009 0.000 1.339 114 Y HN 0.578 nan 8.280 nan 0.000 0.552 115 S N 0.023 115.839 115.700 0.193 0.000 2.603 115 S HA -0.074 4.398 4.470 0.003 0.000 0.220 115 S C 1.614 176.274 174.600 0.100 0.000 0.967 115 S CA 0.382 58.646 58.200 0.107 0.000 0.920 115 S CB -0.292 62.952 63.200 0.074 0.000 0.773 115 S HN 0.762 nan 8.310 nan 0.000 0.529 116 K N 0.986 121.462 120.400 0.127 0.000 2.211 116 K HA -0.091 4.231 4.320 0.003 0.000 0.203 116 K C 0.441 177.091 176.600 0.084 0.000 1.050 116 K CA 1.571 57.908 56.287 0.083 0.000 0.945 116 K CB -0.261 32.268 32.500 0.048 0.000 0.732 116 K HN 0.262 nan 8.250 nan 0.000 0.451 117 D N 1.025 121.488 120.400 0.106 0.000 2.363 117 D HA 0.023 4.665 4.640 0.003 0.000 0.220 117 D C 0.364 176.698 176.300 0.057 0.000 0.994 117 D CA 0.338 54.388 54.000 0.082 0.000 0.890 117 D CB 0.034 40.888 40.800 0.089 0.000 0.906 117 D HN 0.185 nan 8.370 nan 0.000 0.530 118 L N 0.368 121.624 121.223 0.054 0.000 2.461 118 L HA 0.175 4.517 4.340 0.003 0.000 0.272 118 L C -0.004 176.888 176.870 0.036 0.000 1.197 118 L CA 0.004 54.866 54.840 0.036 0.000 0.836 118 L CB 0.988 43.065 42.059 0.030 0.000 1.105 118 L HN -0.231 nan 8.230 nan 0.000 0.477 119 V N 4.279 124.205 119.914 0.020 0.000 2.612 119 V HA 0.297 4.419 4.120 0.003 0.000 0.301 119 V C 0.131 176.225 176.094 0.000 0.000 1.059 119 V CA -0.642 61.670 62.300 0.021 0.000 0.886 119 V CB 2.049 33.886 31.823 0.023 0.000 1.007 119 V HN 0.428 nan 8.190 nan 0.000 0.426 120 I N 5.109 125.674 120.570 -0.009 0.000 2.892 120 I HA 0.113 4.285 4.170 0.003 0.000 0.287 120 I C 1.021 177.129 176.117 -0.016 0.000 1.205 120 I CA 0.680 61.958 61.300 -0.037 0.000 1.409 120 I CB 0.891 38.853 38.000 -0.064 0.000 1.367 120 I HN 0.380 nan 8.210 nan 0.000 0.597 121 V N 2.433 122.334 119.914 -0.021 0.000 3.103 121 V HA -0.013 4.109 4.120 0.003 0.000 0.229 121 V C 0.960 177.053 176.094 -0.003 0.000 1.304 121 V CA 0.555 62.852 62.300 -0.006 0.000 1.298 121 V CB 0.393 32.215 31.823 -0.001 0.000 1.093 121 V HN 0.885 nan 8.190 nan 0.000 0.489 122 S N 1.407 117.101 115.700 -0.010 0.000 2.600 122 S HA 0.182 4.654 4.470 0.003 0.000 0.265 122 S C -0.017 174.581 174.600 -0.003 0.000 1.325 122 S CA -0.106 58.094 58.200 -0.000 0.000 1.002 122 S CB 0.336 63.537 63.200 0.000 0.000 0.921 122 S HN 0.446 nan 8.310 nan 0.000 0.554 123 N N 0.816 119.520 118.700 0.007 0.000 2.440 123 N HA 0.054 4.796 4.740 0.003 0.000 0.265 123 N C 0.580 176.090 175.510 0.001 0.000 1.239 123 N CA 0.054 53.108 53.050 0.007 0.000 0.909 123 N CB -0.081 38.414 38.487 0.013 0.000 1.066 123 N HN 0.679 nan 8.380 nan 0.000 0.474 124 L N 3.891 125.114 121.223 0.000 0.000 2.610 124 L HA 0.034 4.376 4.340 0.003 0.000 0.232 124 L C 0.880 177.755 176.870 0.007 0.000 1.149 124 L CA 0.071 54.909 54.840 -0.003 0.000 0.872 124 L CB -0.429 41.635 42.059 0.008 0.000 0.992 124 L HN 0.781 nan 8.230 nan 0.000 0.447 125 M N -0.208 119.398 119.600 0.010 0.000 2.663 125 M HA -0.308 4.174 4.480 0.003 0.000 0.173 125 M C 1.253 177.561 176.300 0.013 0.000 0.612 125 M CA 1.035 56.342 55.300 0.011 0.000 0.517 125 M CB -2.533 30.073 32.600 0.009 0.000 1.888 125 M HN 0.549 nan 8.290 nan 0.000 0.602 126 G N 0.775 109.587 108.800 0.019 0.000 2.162 126 G HA2 -0.318 3.644 3.960 0.003 0.000 0.260 126 G HA3 -0.318 3.644 3.960 0.003 0.000 0.260 126 G C 0.205 175.121 174.900 0.026 0.000 0.976 126 G CA 0.775 45.890 45.100 0.024 0.000 0.655 126 G HN 0.792 nan 8.290 nan 0.000 0.533 127 R N -0.478 120.035 120.500 0.022 0.000 2.560 127 R HA 0.487 4.829 4.340 0.003 0.000 0.270 127 R C -0.157 176.168 176.300 0.042 0.000 1.074 127 R CA -0.448 55.665 56.100 0.022 0.000 1.140 127 R CB 0.467 30.771 30.300 0.008 0.000 1.073 127 R HN 0.124 nan 8.270 nan 0.000 0.527 128 N N 1.353 120.082 118.700 0.048 0.000 2.439 128 N HA 0.288 5.030 4.740 0.003 0.000 0.243 128 N C -1.553 174.002 175.510 0.074 0.000 1.088 128 N CA -0.336 52.767 53.050 0.088 0.000 0.940 128 N CB 0.227 38.757 38.487 0.071 0.000 1.180 128 N HN 0.601 nan 8.380 nan 0.000 0.505 129 I N 0.847 121.455 120.570 0.063 0.000 3.004 129 I HA 0.437 4.609 4.170 0.003 0.000 0.305 129 I C 0.748 176.779 176.117 -0.143 0.000 1.312 129 I CA -0.283 61.008 61.300 -0.015 0.000 0.992 129 I CB 2.027 40.005 38.000 -0.036 0.000 1.282 129 I HN 0.579 nan 8.210 nan 0.000 0.449 130 G N 2.543 111.279 108.800 -0.106 0.000 2.166 130 G HA2 -0.231 3.731 3.960 0.003 0.000 0.260 130 G HA3 -0.231 3.731 3.960 0.003 0.000 0.260 130 G C 0.130 174.890 174.900 -0.233 0.000 0.986 130 G CA 0.163 45.167 45.100 -0.160 0.000 0.683 130 G HN 0.667 nan 8.290 nan 0.000 0.527 131 H N 1.201 120.274 119.070 0.004 0.000 2.846 131 H HA 0.246 4.804 4.556 0.004 0.000 0.278 131 H C -2.088 173.244 175.328 0.005 0.000 1.117 131 H CA -1.595 54.456 56.048 0.005 0.000 1.406 131 H CB 0.873 30.637 29.762 0.004 0.000 1.445 131 H HN 0.163 nan 8.280 nan 0.000 0.469 132 P HA -0.108 nan 4.420 nan 0.000 0.253 132 P C 0.446 177.790 177.300 0.074 0.000 1.159 132 P CA 0.514 63.654 63.100 0.066 0.000 0.779 132 P CB 0.079 31.813 31.700 0.056 0.000 0.745 133 I N 5.234 125.839 120.570 0.057 0.000 2.588 133 I HA 0.064 4.236 4.170 0.003 0.000 0.283 133 I C 0.711 176.847 176.117 0.032 0.000 1.119 133 I CA 0.280 61.607 61.300 0.045 0.000 1.419 133 I CB 0.320 38.343 38.000 0.039 0.000 1.394 133 I HN 0.181 nan 8.210 nan 0.000 0.562 134 I N 6.550 127.133 120.570 0.021 0.000 2.447 134 I HA 0.264 4.436 4.170 0.003 0.000 0.287 134 I C 0.262 176.381 176.117 0.004 0.000 1.023 134 I CA -0.276 61.029 61.300 0.010 0.000 1.083 134 I CB 1.293 39.291 38.000 -0.004 0.000 1.245 134 I HN 0.694 nan 8.210 nan 0.000 0.434 135 Q N 1.228 121.031 119.800 0.006 0.000 2.378 135 Q HA 0.034 4.376 4.340 0.003 0.000 0.216 135 Q C 0.186 176.185 176.000 -0.003 0.000 0.892 135 Q CA -0.127 55.679 55.803 0.004 0.000 0.931 135 Q CB 0.643 29.388 28.738 0.011 0.000 1.086 135 Q HN 0.618 nan 8.270 nan 0.000 0.528 136 D N 1.788 122.184 120.400 -0.007 0.000 2.658 136 D HA -0.148 4.494 4.640 0.003 0.000 0.230 136 D C 0.892 177.174 176.300 -0.029 0.000 1.118 136 D CA 0.639 54.627 54.000 -0.020 0.000 0.848 136 D CB 0.848 41.625 40.800 -0.039 0.000 1.160 136 D HN 0.011 nan 8.370 nan 0.000 0.497 137 K N 3.704 124.089 120.400 -0.026 0.000 1.985 137 K HA -0.217 4.105 4.320 0.003 0.000 0.210 137 K C 1.434 178.008 176.600 -0.042 0.000 1.047 137 K CA 1.448 57.719 56.287 -0.027 0.000 0.932 137 K CB -0.087 32.402 32.500 -0.018 0.000 0.716 137 K HN 0.438 nan 8.250 nan 0.000 0.439 138 E N -0.853 119.313 120.200 -0.056 0.000 2.219 138 E HA -0.121 4.231 4.350 0.003 0.000 0.198 138 E C 0.990 177.527 176.600 -0.106 0.000 0.998 138 E CA 1.255 57.607 56.400 -0.080 0.000 0.818 138 E CB -0.195 29.445 29.700 -0.100 0.000 0.741 138 E HN 0.705 nan 8.360 nan 0.000 0.477 139 G N 0.435 109.170 108.800 -0.108 0.000 2.145 139 G HA2 -0.182 3.780 3.960 0.003 0.000 0.176 139 G HA3 -0.182 3.780 3.960 0.003 0.000 0.176 139 G C -0.649 174.166 174.900 -0.142 0.000 1.013 139 G CA -0.204 44.835 45.100 -0.101 0.000 0.689 139 G HN 0.187 nan 8.290 nan 0.000 0.506 140 N N 0.862 119.435 118.700 -0.212 0.000 2.623 140 N HA 0.490 5.232 4.740 0.003 0.000 0.256 140 N C 0.449 175.906 175.510 -0.089 0.000 1.045 140 N CA 0.070 52.943 53.050 -0.295 0.000 0.863 140 N CB 1.633 39.533 38.487 -0.979 0.000 1.182 140 N HN 0.465 nan 8.380 nan 0.000 0.523 141 G N 0.921 109.726 108.800 0.008 0.000 2.343 141 G HA2 0.368 4.330 3.960 0.003 0.000 0.254 141 G HA3 0.368 4.330 3.960 0.003 0.000 0.254 141 G C 0.648 175.619 174.900 0.117 0.000 1.277 141 G CA 0.076 45.207 45.100 0.053 0.000 0.909 141 G HN 0.409 nan 8.290 nan 0.000 0.502 142 V N 1.300 121.278 119.914 0.108 0.000 3.816 142 V HA -0.204 3.918 4.120 0.003 0.000 0.543 142 V C -0.343 175.854 176.094 0.172 0.000 0.683 142 V CA 1.170 63.537 62.300 0.111 0.000 2.108 142 V CB -0.154 31.709 31.823 0.068 0.000 2.500 142 V HN 1.535 nan 8.190 nan 0.000 0.521 143 L N 2.333 123.608 121.223 0.087 0.000 2.514 143 L HA 0.474 4.816 4.340 0.003 0.000 0.257 143 L C 0.351 177.198 176.870 -0.037 0.000 1.101 143 L CA 0.064 54.908 54.840 0.007 0.000 0.911 143 L CB 0.711 42.773 42.059 0.004 0.000 1.162 143 L HN 0.579 nan 8.230 nan 0.000 0.477 144 I N 1.394 121.934 120.570 -0.050 0.000 2.118 144 I HA -0.150 4.023 4.170 0.003 0.000 0.241 144 I C 1.093 177.180 176.117 -0.051 0.000 1.070 144 I CA 1.578 62.860 61.300 -0.031 0.000 1.327 144 I CB -0.286 37.699 38.000 -0.025 0.000 1.034 144 I HN 0.792 nan 8.210 nan 0.000 0.405 145 C N -0.680 118.554 119.300 -0.110 0.000 3.216 145 C HA 0.430 4.892 4.460 0.003 0.000 0.346 145 C C -1.305 173.594 174.990 -0.151 0.000 1.384 145 C CA -1.024 57.924 59.018 -0.116 0.000 1.208 145 C CB 1.201 28.889 27.740 -0.086 0.000 1.483 145 C HN 0.336 nan 8.230 nan 0.000 0.453 146 K N 1.184 121.504 120.400 -0.134 0.000 2.400 146 K HA 0.915 5.237 4.320 0.003 0.000 0.246 146 K C -1.574 174.961 176.600 -0.108 0.000 0.995 146 K CA -0.581 55.629 56.287 -0.130 0.000 0.840 146 K CB 1.968 34.397 32.500 -0.119 0.000 1.293 146 K HN 0.641 nan 8.250 nan 0.000 0.445 147 L N 0.698 121.859 121.223 -0.104 0.000 2.445 147 L HA 0.547 4.889 4.340 0.003 0.000 0.262 147 L C -0.389 176.417 176.870 -0.107 0.000 0.974 147 L CA -0.914 53.865 54.840 -0.102 0.000 0.822 147 L CB 2.159 44.155 42.059 -0.105 0.000 1.339 147 L HN 0.504 nan 8.230 nan 0.000 0.409 148 R N 0.971 121.404 120.500 -0.112 0.000 2.843 148 R HA 0.361 4.703 4.340 0.003 0.000 0.232 148 R C 1.053 177.260 176.300 -0.154 0.000 1.305 148 R CA -0.684 55.350 56.100 -0.111 0.000 1.096 148 R CB 1.277 31.525 30.300 -0.087 0.000 1.455 148 R HN 0.664 nan 8.270 nan 0.000 0.520 149 K N -0.161 120.155 120.400 -0.140 0.000 2.108 149 K HA -0.215 4.107 4.320 0.003 0.000 0.219 149 K C 1.021 177.439 176.600 -0.303 0.000 1.054 149 K CA 2.436 58.617 56.287 -0.177 0.000 0.945 149 K CB -0.514 31.916 32.500 -0.117 0.000 0.728 149 K HN 0.716 nan 8.250 nan 0.000 0.462 150 G N 0.728 109.369 108.800 -0.265 0.000 3.899 150 G HA2 0.117 4.079 3.960 0.003 0.000 0.293 150 G HA3 0.117 4.079 3.960 0.003 0.000 0.293 150 G C -0.784 173.963 174.900 -0.255 0.000 1.054 150 G CA -0.415 44.492 45.100 -0.322 0.000 0.846 150 G HN 0.312 nan 8.290 nan 0.000 0.525 151 Q N 0.791 120.425 119.800 -0.278 0.000 2.347 151 Q HA 0.405 4.747 4.340 0.003 0.000 0.262 151 Q C -0.484 175.500 176.000 -0.026 0.000 0.980 151 Q CA -0.417 55.322 55.803 -0.106 0.000 0.867 151 Q CB 2.099 30.785 28.738 -0.088 0.000 1.242 151 Q HN 0.299 nan 8.270 nan 0.000 0.453 152 E N 1.257 121.552 120.200 0.159 0.000 2.855 152 E HA 0.463 4.815 4.350 0.003 0.000 0.259 152 E C -0.989 175.680 176.600 0.115 0.000 1.390 152 E CA -0.554 56.002 56.400 0.260 0.000 1.069 152 E CB 0.640 30.489 29.700 0.247 0.000 1.172 152 E HN 0.287 nan 8.360 nan 0.000 0.668 153 L N 1.266 122.549 121.223 0.101 0.000 2.905 153 L HA 0.276 4.618 4.340 0.003 0.000 0.260 153 L C -1.894 175.006 176.870 0.049 0.000 0.933 153 L CA -0.163 54.710 54.840 0.055 0.000 1.034 153 L CB 1.369 43.448 42.059 0.033 0.000 1.550 153 L HN 0.288 nan 8.230 nan 0.000 0.480 154 K N 4.624 125.046 120.400 0.036 0.000 2.413 154 K HA 0.911 5.233 4.320 0.003 0.000 0.257 154 K C -1.798 174.815 176.600 0.021 0.000 0.946 154 K CA -0.204 56.099 56.287 0.026 0.000 0.823 154 K CB 1.228 33.740 32.500 0.020 0.000 1.109 154 K HN 0.664 nan 8.250 nan 0.000 0.427 155 L N 2.106 123.340 121.223 0.018 0.000 2.409 155 L HA 0.618 4.960 4.340 0.003 0.000 0.255 155 L C -0.930 175.946 176.870 0.009 0.000 1.027 155 L CA -0.916 53.933 54.840 0.014 0.000 0.834 155 L CB 2.952 45.019 42.059 0.013 0.000 1.426 155 L HN 0.642 nan 8.230 nan 0.000 0.411 156 T N -0.395 114.162 114.554 0.006 0.000 3.103 156 T HA 0.259 4.611 4.350 0.003 0.000 0.352 156 T C -0.694 173.996 174.700 -0.018 0.000 1.048 156 T CA -0.386 61.713 62.100 -0.001 0.000 1.175 156 T CB 0.415 69.291 68.868 0.014 0.000 1.029 156 T HN 0.393 nan 8.240 nan 0.000 0.498 157 C N 2.883 122.163 119.300 -0.032 0.000 2.415 157 C HA 0.547 5.009 4.460 0.003 0.000 0.369 157 C C 0.865 175.802 174.990 -0.089 0.000 1.279 157 C CA -0.766 58.221 59.018 -0.052 0.000 1.886 157 C CB -0.437 27.274 27.740 -0.047 0.000 2.468 157 C HN 0.695 nan 8.230 nan 0.000 0.553 158 V N 3.936 123.782 119.914 -0.113 0.000 2.257 158 V HA 0.478 4.600 4.120 0.003 0.000 0.269 158 V C 0.627 176.663 176.094 -0.097 0.000 1.040 158 V CA -0.180 62.004 62.300 -0.192 0.000 0.813 158 V CB 0.384 32.001 31.823 -0.343 0.000 1.065 158 V HN 1.022 nan 8.190 nan 0.000 0.457 159 A N 5.471 128.251 122.820 -0.066 0.000 2.363 159 A HA 0.766 5.089 4.320 0.003 0.000 0.270 159 A C 0.115 177.732 177.584 0.055 0.000 1.121 159 A CA -0.322 51.718 52.037 0.004 0.000 0.800 159 A CB 0.547 19.542 19.000 -0.008 0.000 1.052 159 A HN 0.802 nan 8.150 nan 0.000 0.493 160 K N 1.440 121.946 120.400 0.177 0.000 2.443 160 K HA 0.422 4.744 4.320 0.003 0.000 0.251 160 K C -0.748 175.969 176.600 0.194 0.000 0.972 160 K CA -0.972 55.414 56.287 0.165 0.000 0.833 160 K CB 2.175 34.779 32.500 0.173 0.000 1.317 160 K HN 0.655 nan 8.250 nan 0.000 0.441 161 K N 0.361 120.754 120.400 -0.011 0.000 2.469 161 K HA 0.271 4.593 4.320 0.003 0.000 0.274 161 K C -0.143 176.162 176.600 -0.492 0.000 0.983 161 K CA 0.614 56.775 56.287 -0.209 0.000 0.974 161 K CB 0.418 32.677 32.500 -0.401 0.000 0.913 161 K HN 0.790 nan 8.250 nan 0.000 0.493 162 G N 1.906 110.163 108.800 -0.906 0.000 2.451 162 G HA2 0.497 4.459 3.960 0.003 0.000 0.292 162 G HA3 0.497 4.459 3.960 0.003 0.000 0.292 162 G C -1.838 172.515 174.900 -0.912 0.000 1.427 162 G CA -0.941 43.108 45.100 -1.751 0.000 0.792 162 G HN 0.531 nan 8.290 nan 0.000 0.498 163 I N -1.510 118.764 120.570 -0.493 0.000 2.656 163 I HA 0.680 4.852 4.170 0.003 0.000 0.292 163 I C 1.266 177.530 176.117 0.244 0.000 1.144 163 I CA -0.476 60.834 61.300 0.017 0.000 1.038 163 I CB 1.524 39.526 38.000 0.003 0.000 1.244 163 I HN 0.892 nan 8.210 nan 0.000 0.420 164 A N 4.053 127.038 122.820 0.275 0.000 2.001 164 A HA -0.293 4.029 4.320 0.003 0.000 0.224 164 A C 2.074 179.771 177.584 0.188 0.000 1.203 164 A CA 2.309 54.492 52.037 0.243 0.000 0.667 164 A CB -0.740 18.356 19.000 0.160 0.000 0.823 164 A HN 0.858 nan 8.150 nan 0.000 0.473 165 K N -1.218 119.262 120.400 0.134 0.000 2.286 165 K HA -0.164 4.158 4.320 0.003 0.000 0.203 165 K C 1.790 178.466 176.600 0.127 0.000 1.045 165 K CA 1.508 57.852 56.287 0.097 0.000 0.935 165 K CB -0.068 32.466 32.500 0.056 0.000 0.737 165 K HN 0.655 nan 8.250 nan 0.000 0.460 166 E N -0.961 119.368 120.200 0.216 0.000 2.431 166 E HA -0.001 4.351 4.350 0.003 0.000 0.200 166 E C -0.710 176.177 176.600 0.479 0.000 0.995 166 E CA 0.198 56.780 56.400 0.304 0.000 0.915 166 E CB 0.514 30.377 29.700 0.272 0.000 0.930 166 E HN 0.251 nan 8.360 nan 0.000 0.496 167 H N -2.491 116.767 119.070 0.313 0.000 3.005 167 H HA 0.120 4.678 4.556 0.003 0.000 0.306 167 H C -0.412 174.987 175.328 0.120 0.000 1.320 167 H CA 0.270 56.419 56.048 0.167 0.000 1.737 167 H CB 0.339 30.135 29.762 0.057 0.000 2.346 167 H HN -0.038 nan 8.280 nan 0.000 0.448 168 A N 4.654 127.566 122.820 0.153 0.000 2.259 168 A HA -0.119 4.203 4.320 0.003 0.000 0.212 168 A C 1.991 179.685 177.584 0.183 0.000 1.178 168 A CA 1.185 53.313 52.037 0.151 0.000 0.734 168 A CB -0.516 18.507 19.000 0.038 0.000 0.774 168 A HN 0.717 nan 8.150 nan 0.000 0.481 169 K N -1.299 119.260 120.400 0.266 0.000 1.984 169 K HA -0.148 4.174 4.320 0.003 0.000 0.209 169 K C 1.507 178.078 176.600 -0.049 0.000 1.046 169 K CA 1.096 57.327 56.287 -0.094 0.000 0.934 169 K CB -0.541 31.636 32.500 -0.539 0.000 0.717 169 K HN 0.490 nan 8.250 nan 0.000 0.438 170 W N 2.721 124.050 121.300 0.048 0.000 2.480 170 W HA 0.052 4.713 4.660 0.001 0.000 0.257 170 W C 0.929 177.474 176.519 0.043 0.000 1.235 170 W CA 0.866 58.232 57.345 0.036 0.000 1.218 170 W CB -1.150 28.338 29.460 0.047 0.000 1.131 170 W HN 0.244 nan 8.180 nan 0.000 0.606 171 G N 1.545 110.490 108.800 0.241 0.000 2.441 171 G HA2 0.198 4.160 3.960 0.003 0.000 0.243 171 G HA3 0.198 4.160 3.960 0.003 0.000 0.243 171 G C -2.038 172.934 174.900 0.119 0.000 1.281 171 G CA -0.518 44.676 45.100 0.157 0.000 0.854 171 G HN -0.077 nan 8.290 nan 0.000 0.560 172 P HA 0.380 nan 4.420 nan 0.000 0.289 172 P C 0.242 177.582 177.300 0.067 0.000 1.599 172 P CA 0.130 63.277 63.100 0.078 0.000 1.239 172 P CB 1.195 32.941 31.700 0.075 0.000 1.581 173 A N -0.207 122.653 122.820 0.068 0.000 3.671 173 A HA 0.941 5.263 4.320 0.003 0.000 0.178 173 A C 0.543 178.161 177.584 0.057 0.000 0.921 173 A CA 0.362 52.438 52.037 0.064 0.000 1.117 173 A CB 0.245 19.287 19.000 0.071 0.000 1.632 173 A HN 0.069 nan 8.150 nan 0.000 0.722 174 A N -2.555 120.299 122.820 0.057 0.000 3.522 174 A HA 0.566 4.888 4.320 0.003 0.000 0.113 174 A C 0.358 177.972 177.584 0.050 0.000 1.309 174 A CA 1.060 53.126 52.037 0.049 0.000 1.277 174 A CB -1.018 18.008 19.000 0.044 0.000 0.984 174 A HN 2.390 nan 8.150 nan 0.000 0.456 175 A N 0.212 123.063 122.820 0.053 0.000 2.304 175 A HA 0.754 5.076 4.320 0.003 0.000 0.314 175 A C -0.813 176.813 177.584 0.069 0.000 1.187 175 A CA -0.159 51.911 52.037 0.055 0.000 0.810 175 A CB 0.420 19.448 19.000 0.046 0.000 1.183 175 A HN 0.655 nan 8.150 nan 0.000 0.487 176 I N 2.999 123.620 120.570 0.084 0.000 2.437 176 I HA 0.170 4.343 4.170 0.003 0.000 0.279 176 I C -0.128 176.073 176.117 0.140 0.000 1.028 176 I CA -0.166 61.200 61.300 0.110 0.000 1.142 176 I CB 1.349 39.428 38.000 0.133 0.000 1.266 176 I HN 0.733 nan 8.210 nan 0.000 0.461 177 E N 6.456 126.720 120.200 0.106 0.000 2.384 177 E HA 0.213 4.565 4.350 0.003 0.000 0.266 177 E C -0.977 175.730 176.600 0.179 0.000 1.012 177 E CA 0.247 56.718 56.400 0.117 0.000 0.901 177 E CB 1.402 31.139 29.700 0.061 0.000 0.967 177 E HN 0.410 nan 8.360 nan 0.000 0.435 178 F N 2.252 122.221 119.950 0.032 0.000 3.240 178 F HA 0.186 4.715 4.527 0.003 0.000 0.370 178 F C -1.005 174.841 175.800 0.075 0.000 1.271 178 F CA -0.351 57.692 58.000 0.072 0.000 1.224 178 F CB 1.063 40.115 39.000 0.086 0.000 1.624 178 F HN 0.393 nan 8.300 nan 0.000 0.658 179 E N 4.948 125.350 120.200 0.336 0.000 2.314 179 E HA 0.422 4.774 4.350 0.003 0.000 0.272 179 E C -1.900 174.841 176.600 0.234 0.000 0.884 179 E CA -0.885 55.657 56.400 0.236 0.000 0.753 179 E CB 2.531 32.277 29.700 0.076 0.000 1.213 179 E HN 0.538 nan 8.360 nan 0.000 0.432 180 Y N 0.828 121.191 120.300 0.104 0.000 2.492 180 Y HA 0.466 5.018 4.550 0.003 0.000 0.346 180 Y C -0.790 175.105 175.900 -0.009 0.000 0.997 180 Y CA -1.467 56.602 58.100 -0.051 0.000 1.025 180 Y CB 1.214 39.416 38.460 -0.431 0.000 1.263 180 Y HN 0.586 nan 8.280 nan 0.000 0.454 181 D N 3.848 124.386 120.400 0.230 0.000 3.082 181 D HA -0.140 4.502 4.640 0.003 0.000 0.234 181 D C -1.867 174.461 176.300 0.046 0.000 1.159 181 D CA 0.764 54.883 54.000 0.197 0.000 0.875 181 D CB 0.201 41.194 40.800 0.322 0.000 0.946 181 D HN 0.528 nan 8.370 nan 0.000 0.411 182 P HA -0.120 nan 4.420 nan 0.000 0.217 182 P C 0.386 177.491 177.300 -0.326 0.000 1.150 182 P CA 1.141 64.080 63.100 -0.268 0.000 0.832 182 P CB -0.058 31.355 31.700 -0.478 0.000 0.787 183 W N 0.615 121.878 121.300 -0.062 0.000 2.315 183 W HA 0.323 4.985 4.660 0.004 0.000 0.316 183 W C 0.726 177.213 176.519 -0.054 0.000 1.211 183 W CA -0.806 56.489 57.345 -0.084 0.000 1.201 183 W CB -0.668 28.753 29.460 -0.065 0.000 1.184 183 W HN -0.177 nan 8.180 nan 0.000 0.544 184 N N 2.924 121.675 118.700 0.085 0.000 2.434 184 N HA 0.007 4.749 4.740 0.003 0.000 0.273 184 N C 0.635 176.236 175.510 0.152 0.000 1.210 184 N CA 0.316 53.425 53.050 0.099 0.000 0.992 184 N CB 0.273 38.766 38.487 0.010 0.000 1.355 184 N HN 0.443 nan 8.380 nan 0.000 0.495 185 K N 1.612 122.137 120.400 0.209 0.000 2.284 185 K HA 0.115 4.437 4.320 0.003 0.000 0.198 185 K C 0.761 177.516 176.600 0.259 0.000 1.048 185 K CA 0.454 56.859 56.287 0.197 0.000 0.987 185 K CB 0.422 33.016 32.500 0.157 0.000 0.800 185 K HN 0.270 nan 8.250 nan 0.000 0.486 186 L N 1.079 122.478 121.223 0.293 0.000 2.529 186 L HA 0.090 4.432 4.340 0.003 0.000 0.223 186 L C 0.021 177.036 176.870 0.242 0.000 1.113 186 L CA 0.760 55.790 54.840 0.316 0.000 0.861 186 L CB -0.156 42.208 42.059 0.507 0.000 1.012 186 L HN 0.020 nan 8.230 nan 0.000 0.461 187 K N -0.160 120.373 120.400 0.221 0.000 3.156 187 K HA -0.281 4.041 4.320 0.003 0.000 0.266 187 K C 0.629 177.275 176.600 0.077 0.000 0.966 187 K CA 0.379 56.727 56.287 0.102 0.000 0.719 187 K CB -1.713 30.759 32.500 -0.047 0.000 1.333 187 K HN 0.448 nan 8.250 nan 0.000 0.468 188 H N -0.262 118.903 119.070 0.159 0.000 2.502 188 H HA 0.015 4.573 4.556 0.004 0.000 0.283 188 H C 0.742 176.125 175.328 0.093 0.000 1.015 188 H CA 1.036 57.177 56.048 0.156 0.000 1.298 188 H CB 0.687 30.590 29.762 0.235 0.000 1.411 188 H HN 0.257 nan 8.280 nan 0.000 0.556 189 T N 0.225 114.898 114.554 0.197 0.000 2.940 189 T HA 0.173 4.525 4.350 0.003 0.000 0.288 189 T C -0.365 174.410 174.700 0.125 0.000 1.033 189 T CA -0.744 61.418 62.100 0.104 0.000 1.033 189 T CB 2.419 71.303 68.868 0.027 0.000 1.079 189 T HN 0.041 nan 8.240 nan 0.000 0.496 190 D N 1.099 121.549 120.400 0.083 0.000 2.420 190 D HA 0.241 4.883 4.640 0.003 0.000 0.255 190 D C -0.967 175.425 176.300 0.154 0.000 1.185 190 D CA -0.496 53.583 54.000 0.131 0.000 0.904 190 D CB 0.299 41.157 40.800 0.096 0.000 1.102 190 D HN 0.317 nan 8.370 nan 0.000 0.534 191 Y N 1.425 121.686 120.300 -0.064 0.000 2.610 191 Y HA 0.092 4.644 4.550 0.004 0.000 0.332 191 Y C 0.507 176.576 175.900 0.281 0.000 1.201 191 Y CA -0.084 57.957 58.100 -0.098 0.000 1.465 191 Y CB 0.452 38.721 38.460 -0.318 0.000 1.283 191 Y HN 0.365 nan 8.280 nan 0.000 0.563 192 W N 6.841 128.362 121.300 0.368 0.000 2.496 192 W HA 0.532 5.195 4.660 0.004 0.000 0.327 192 W C -1.409 175.467 176.519 0.595 0.000 1.086 192 W CA -0.858 56.735 57.345 0.413 0.000 1.222 192 W CB 0.634 30.273 29.460 0.298 0.000 1.304 192 W HN 0.497 nan 8.180 nan 0.000 0.547 193 Y N 1.442 121.642 120.300 -0.167 0.000 2.705 193 Y HA 0.495 5.047 4.550 0.003 0.000 0.332 193 Y C -0.165 175.469 175.900 -0.444 0.000 1.221 193 Y CA -1.174 56.876 58.100 -0.083 0.000 1.059 193 Y CB 1.319 39.836 38.460 0.094 0.000 1.298 193 Y HN 0.474 nan 8.280 nan 0.000 0.459 194 E N -0.434 119.711 120.200 -0.092 0.000 2.536 194 E HA 0.184 4.536 4.350 0.003 0.000 0.220 194 E C 0.067 176.704 176.600 0.062 0.000 0.876 194 E CA 0.323 56.624 56.400 -0.164 0.000 1.190 194 E CB 1.177 30.828 29.700 -0.082 0.000 1.191 194 E HN 0.750 nan 8.360 nan 0.000 0.557 195 Q N -0.499 119.453 119.800 0.254 0.000 1.633 195 Q HA 0.129 4.472 4.340 0.003 0.000 0.145 195 Q C -0.891 175.226 176.000 0.194 0.000 0.419 195 Q CA -0.304 55.628 55.803 0.214 0.000 0.716 195 Q CB 0.838 29.640 28.738 0.107 0.000 0.787 195 Q HN -0.133 nan 8.270 nan 0.000 0.206 196 D N 0.803 121.269 120.400 0.111 0.000 2.456 196 D HA 0.149 4.791 4.640 0.003 0.000 0.219 196 D C 0.334 176.667 176.300 0.055 0.000 1.126 196 D CA 0.148 54.165 54.000 0.028 0.000 0.890 196 D CB 1.345 42.166 40.800 0.034 0.000 1.025 196 D HN 0.279 nan 8.370 nan 0.000 0.511 197 S N 2.725 118.377 115.700 -0.080 0.000 2.409 197 S HA -0.310 4.162 4.470 0.003 0.000 0.237 197 S C 1.618 176.312 174.600 0.158 0.000 1.060 197 S CA 1.966 60.196 58.200 0.050 0.000 1.052 197 S CB 0.168 63.251 63.200 -0.194 0.000 0.871 197 S HN 0.541 nan 8.310 nan 0.000 0.465 198 A N -0.782 122.071 122.820 0.056 0.000 2.275 198 A HA 0.323 4.645 4.320 0.003 0.000 0.212 198 A C 1.668 179.310 177.584 0.097 0.000 1.201 198 A CA 0.059 52.139 52.037 0.073 0.000 0.843 198 A CB 0.048 19.066 19.000 0.030 0.000 0.873 198 A HN 0.434 nan 8.150 nan 0.000 0.492 199 K N -0.695 119.766 120.400 0.102 0.000 2.514 199 K HA 0.215 4.537 4.320 0.003 0.000 0.207 199 K C 0.548 177.213 176.600 0.110 0.000 1.035 199 K CA 0.155 56.495 56.287 0.088 0.000 1.113 199 K CB 0.463 33.001 32.500 0.064 0.000 0.846 199 K HN 0.555 nan 8.250 nan 0.000 0.491 200 E N -1.101 119.205 120.200 0.176 0.000 2.441 200 E HA 0.079 4.431 4.350 0.003 0.000 0.207 200 E C -0.545 176.110 176.600 0.093 0.000 0.803 200 E CA -0.072 56.428 56.400 0.166 0.000 1.240 200 E CB 0.448 30.314 29.700 0.278 0.000 1.233 200 E HN 0.066 nan 8.360 nan 0.000 0.590 201 W N 2.136 123.527 121.300 0.153 0.000 2.415 201 W HA 0.417 5.078 4.660 0.003 0.000 0.355 201 W C -2.033 174.533 176.519 0.078 0.000 1.161 201 W CA -1.578 55.858 57.345 0.153 0.000 1.315 201 W CB 0.302 29.944 29.460 0.303 0.000 1.261 201 W HN -0.028 nan 8.180 nan 0.000 0.636 202 P HA 0.230 nan 4.420 nan 0.000 0.293 202 P C -1.449 175.896 177.300 0.074 0.000 1.291 202 P CA -0.744 62.434 63.100 0.130 0.000 0.867 202 P CB 1.103 32.846 31.700 0.071 0.000 1.074 203 Q N 0.906 120.688 119.800 -0.030 0.000 2.262 203 Q HA 0.207 4.549 4.340 0.003 0.000 0.272 203 Q C 0.373 176.272 176.000 -0.168 0.000 1.076 203 Q CA -0.065 55.633 55.803 -0.174 0.000 0.905 203 Q CB 0.223 28.837 28.738 -0.207 0.000 1.182 203 Q HN 0.515 nan 8.270 nan 0.000 0.390 204 S N 2.005 117.577 115.700 -0.213 0.000 2.549 204 S HA 0.026 4.498 4.470 0.003 0.000 0.283 204 S C 0.955 175.426 174.600 -0.215 0.000 1.320 204 S CA -0.608 57.487 58.200 -0.174 0.000 1.058 204 S CB 1.320 64.410 63.200 -0.183 0.000 0.882 204 S HN 0.814 nan 8.310 nan 0.000 0.498 205 K N 2.498 122.814 120.400 -0.139 0.000 2.242 205 K HA -0.250 4.072 4.320 0.003 0.000 0.206 205 K C 0.811 177.301 176.600 -0.183 0.000 1.045 205 K CA 1.952 58.162 56.287 -0.128 0.000 0.930 205 K CB -0.396 32.072 32.500 -0.054 0.000 0.726 205 K HN 0.669 nan 8.250 nan 0.000 0.462 206 N N 0.092 118.650 118.700 -0.237 0.000 2.571 206 N HA -0.070 4.672 4.740 0.003 0.000 0.189 206 N C 0.486 175.758 175.510 -0.398 0.000 1.154 206 N CA 0.561 53.394 53.050 -0.363 0.000 0.907 206 N CB -0.346 37.736 38.487 -0.676 0.000 0.977 206 N HN 0.227 nan 8.380 nan 0.000 0.449 207 C N 0.297 119.358 119.300 -0.398 0.000 2.551 207 C HA 0.168 4.630 4.460 0.003 0.000 0.284 207 C C 1.900 176.872 174.990 -0.031 0.000 1.329 207 C CA -0.208 58.558 59.018 -0.420 0.000 1.683 207 C CB -1.128 26.049 27.740 -0.939 0.000 1.730 207 C HN 0.433 nan 8.230 nan 0.000 0.591 208 E N -0.846 119.264 120.200 -0.150 0.000 2.175 208 E HA 0.001 4.353 4.350 0.003 0.000 0.195 208 E C 1.360 177.924 176.600 -0.059 0.000 0.934 208 E CA 0.613 56.932 56.400 -0.134 0.000 0.870 208 E CB -0.053 29.446 29.700 -0.335 0.000 0.838 208 E HN 0.701 nan 8.360 nan 0.000 0.474 209 Y N 1.803 122.172 120.300 0.114 0.000 2.128 209 Y HA -0.128 4.424 4.550 0.003 0.000 0.284 209 Y C 1.588 177.596 175.900 0.181 0.000 1.154 209 Y CA 0.626 58.821 58.100 0.159 0.000 1.149 209 Y CB -0.088 38.519 38.460 0.246 0.000 0.976 209 Y HN -0.044 nan 8.280 nan 0.000 0.505 210 E N 0.451 120.872 120.200 0.369 0.000 2.405 210 E HA 0.028 4.380 4.350 0.003 0.000 0.253 210 E C -0.808 175.951 176.600 0.264 0.000 1.257 210 E CA -0.391 56.209 56.400 0.332 0.000 0.960 210 E CB 0.363 30.301 29.700 0.397 0.000 1.077 210 E HN 0.113 nan 8.360 nan 0.000 0.512 211 D N 0.591 121.061 120.400 0.116 0.000 2.198 211 D HA 0.308 4.950 4.640 0.003 0.000 0.247 211 D C -2.247 173.724 176.300 -0.547 0.000 1.010 211 D CA -1.645 52.295 54.000 -0.100 0.000 0.880 211 D CB 1.432 42.175 40.800 -0.095 0.000 1.209 211 D HN 0.058 nan 8.370 nan 0.000 0.451 212 P HA 0.080 nan 4.420 nan 0.000 0.273 212 P C -1.823 175.069 177.300 -0.679 0.000 1.258 212 P CA -0.537 61.832 63.100 -1.218 0.000 0.802 212 P CB 0.168 31.406 31.700 -0.770 0.000 1.040 213 P HA 0.039 nan 4.420 nan 0.000 0.226 213 P C -0.776 176.417 177.300 -0.179 0.000 1.160 213 P CA 0.666 63.601 63.100 -0.275 0.000 0.837 213 P CB -0.016 31.570 31.700 -0.191 0.000 0.860 214 N N 1.005 119.601 118.700 -0.174 0.000 2.407 214 N HA -0.105 4.637 4.740 0.003 0.000 0.284 214 N C 0.824 176.288 175.510 -0.076 0.000 1.508 214 N CA 0.952 53.934 53.050 -0.113 0.000 0.779 214 N CB -0.788 37.639 38.487 -0.099 0.000 0.916 214 N HN 0.305 nan 8.380 nan 0.000 0.474 215 E N 0.493 120.654 120.200 -0.064 0.000 2.217 215 E HA -0.304 4.048 4.350 0.003 0.000 0.219 215 E C 1.859 178.441 176.600 -0.029 0.000 1.070 215 E CA 2.263 58.637 56.400 -0.043 0.000 0.889 215 E CB -0.620 29.058 29.700 -0.037 0.000 0.768 215 E HN 0.726 nan 8.360 nan 0.000 0.465 216 G N 1.066 109.848 108.800 -0.029 0.000 2.422 216 G HA2 -0.163 3.799 3.960 0.003 0.000 0.218 216 G HA3 -0.163 3.799 3.960 0.003 0.000 0.218 216 G C 0.077 174.970 174.900 -0.011 0.000 1.140 216 G CA 0.568 45.657 45.100 -0.018 0.000 0.775 216 G HN 0.175 nan 8.290 nan 0.000 0.545 217 D N 1.762 122.150 120.400 -0.020 0.000 2.425 217 D HA 0.341 4.983 4.640 0.003 0.000 0.247 217 D C -1.685 174.625 176.300 0.016 0.000 1.147 217 D CA -0.793 53.198 54.000 -0.014 0.000 0.879 217 D CB 1.098 41.877 40.800 -0.035 0.000 1.179 217 D HN 0.145 nan 8.370 nan 0.000 0.456 218 P HA 0.220 nan 4.420 nan 0.000 0.293 218 P C -0.274 177.113 177.300 0.144 0.000 1.304 218 P CA -0.819 62.337 63.100 0.093 0.000 0.767 218 P CB 0.356 32.116 31.700 0.100 0.000 1.247 219 F N 1.198 121.177 119.950 0.048 0.000 2.578 219 F HA 0.090 4.619 4.527 0.003 0.000 0.376 219 F C 0.478 176.309 175.800 0.052 0.000 1.085 219 F CA -0.382 57.656 58.000 0.063 0.000 1.260 219 F CB -0.351 38.710 39.000 0.102 0.000 1.095 219 F HN 0.108 nan 8.300 nan 0.000 0.573 220 D N 6.223 126.274 120.400 -0.582 0.000 2.411 220 D HA 0.040 4.682 4.640 0.003 0.000 0.225 220 D C 0.277 175.831 176.300 -1.244 0.000 1.156 220 D CA -0.191 53.350 54.000 -0.765 0.000 0.874 220 D CB 0.247 40.793 40.800 -0.423 0.000 1.034 220 D HN 0.566 nan 8.370 nan 0.000 0.502 221 Y N 2.664 122.406 120.300 -0.930 0.000 2.230 221 Y HA 0.255 4.807 4.550 0.003 0.000 0.294 221 Y C 2.061 177.772 175.900 -0.316 0.000 1.120 221 Y CA 0.293 57.926 58.100 -0.778 0.000 1.129 221 Y CB -0.316 37.962 38.460 -0.302 0.000 1.040 221 Y HN 0.110 nan 8.280 nan 0.000 0.519 222 K N 1.280 121.523 120.400 -0.261 0.000 2.439 222 K HA 0.200 4.523 4.320 0.003 0.000 0.197 222 K C 0.715 177.260 176.600 -0.092 0.000 1.041 222 K CA 0.362 56.618 56.287 -0.052 0.000 0.970 222 K CB -0.242 32.243 32.500 -0.024 0.000 0.773 222 K HN 0.381 nan 8.250 nan 0.000 0.479 223 A N 1.425 124.139 122.820 -0.176 0.000 2.483 223 A HA 0.035 4.357 4.320 0.003 0.000 0.238 223 A C 0.007 177.585 177.584 -0.011 0.000 1.070 223 A CA 0.286 52.264 52.037 -0.098 0.000 0.770 223 A CB 0.388 19.311 19.000 -0.127 0.000 1.008 223 A HN 0.277 nan 8.150 nan 0.000 0.497 224 Q N -0.299 119.515 119.800 0.024 0.000 3.105 224 Q HA 0.659 5.001 4.340 0.003 0.000 0.280 224 Q C -0.351 175.690 176.000 0.068 0.000 1.042 224 Q CA -0.756 55.090 55.803 0.072 0.000 0.857 224 Q CB 1.784 30.563 28.738 0.068 0.000 1.468 224 Q HN 0.913 nan 8.270 nan 0.000 0.494 225 A N 1.532 124.384 122.820 0.054 0.000 2.343 225 A HA 0.347 4.669 4.320 0.003 0.000 0.305 225 A C -1.073 176.549 177.584 0.062 0.000 1.308 225 A CA -0.159 51.849 52.037 -0.049 0.000 0.949 225 A CB -0.164 18.715 19.000 -0.201 0.000 1.148 225 A HN 0.436 nan 8.150 nan 0.000 0.545 226 D N 0.909 121.313 120.400 0.006 0.000 2.392 226 D HA 0.692 5.334 4.640 0.003 0.000 0.246 226 D C -0.215 176.044 176.300 -0.068 0.000 1.013 226 D CA 0.432 54.487 54.000 0.091 0.000 0.993 226 D CB 1.347 42.183 40.800 0.060 0.000 1.219 226 D HN 0.619 nan 8.370 nan 0.000 0.538 227 T N 0.210 114.814 114.554 0.084 0.000 0.547 227 T HA -0.172 4.180 4.350 0.003 0.000 0.773 227 T C -0.889 173.597 174.700 -0.358 0.000 0.992 227 T CA 0.078 62.129 62.100 -0.081 0.000 4.073 227 T CB -1.120 67.688 68.868 -0.100 0.000 2.301 227 T HN 0.286 nan 8.240 nan 0.000 0.397 228 F N 2.353 122.122 119.950 -0.300 0.000 2.902 228 F HA 0.379 4.908 4.527 0.004 0.000 0.368 228 F C -0.142 175.410 175.800 -0.415 0.000 1.202 228 F CA -1.166 56.672 58.000 -0.269 0.000 1.109 228 F CB 1.067 39.854 39.000 -0.355 0.000 1.418 228 F HN 0.595 nan 8.300 nan 0.000 0.527 229 Y N 3.858 124.079 120.300 -0.132 0.000 2.517 229 Y HA 0.247 4.799 4.550 0.003 0.000 0.341 229 Y C 0.781 176.529 175.900 -0.254 0.000 1.247 229 Y CA 0.102 58.105 58.100 -0.161 0.000 1.774 229 Y CB -0.253 38.167 38.460 -0.066 0.000 1.641 229 Y HN 0.454 nan 8.280 nan 0.000 0.457 230 M N 1.610 120.959 119.600 -0.420 0.000 2.369 230 M HA 0.284 4.766 4.480 0.003 0.000 0.291 230 M C -0.221 175.773 176.300 -0.509 0.000 1.178 230 M CA -0.503 54.483 55.300 -0.522 0.000 0.996 230 M CB 1.366 33.496 32.600 -0.783 0.000 1.472 230 M HN 0.530 nan 8.290 nan 0.000 0.496 231 N N -0.071 118.446 118.700 -0.305 0.000 2.777 231 N HA 0.309 5.051 4.740 0.003 0.000 0.260 231 N C -2.269 173.251 175.510 0.016 0.000 1.113 231 N CA -0.441 52.537 53.050 -0.120 0.000 0.996 231 N CB 1.296 39.763 38.487 -0.034 0.000 1.584 231 N HN 0.310 nan 8.380 nan 0.000 0.573 232 V N 2.128 122.108 119.914 0.110 0.000 2.347 232 V HA 0.462 4.584 4.120 0.003 0.000 0.280 232 V C 0.647 176.804 176.094 0.104 0.000 1.021 232 V CA -0.696 61.682 62.300 0.130 0.000 0.847 232 V CB 1.014 32.950 31.823 0.188 0.000 0.990 232 V HN 0.659 nan 8.190 nan 0.000 0.444 233 E N 2.581 122.829 120.200 0.081 0.000 2.312 233 E HA 0.633 4.985 4.350 0.003 0.000 0.259 233 E C -0.169 176.470 176.600 0.065 0.000 1.122 233 E CA -0.197 56.243 56.400 0.067 0.000 0.922 233 E CB 1.513 31.247 29.700 0.056 0.000 1.109 233 E HN 0.868 nan 8.360 nan 0.000 0.442 234 S N 0.343 116.076 115.700 0.055 0.000 2.546 234 S HA 0.231 4.703 4.470 0.003 0.000 0.274 234 S C 0.391 175.017 174.600 0.044 0.000 1.121 234 S CA -0.775 57.456 58.200 0.051 0.000 0.887 234 S CB 1.481 64.710 63.200 0.048 0.000 1.094 234 S HN 0.245 nan 8.310 nan 0.000 0.474 235 V N 1.568 121.508 119.914 0.043 0.000 2.407 235 V HA 0.372 4.494 4.120 0.003 0.000 0.245 235 V C 1.923 178.038 176.094 0.035 0.000 1.041 235 V CA 0.910 63.232 62.300 0.038 0.000 1.040 235 V CB -1.521 30.325 31.823 0.038 0.000 0.671 235 V HN 1.879 nan 8.190 nan 0.000 0.455 236 G N 0.463 109.286 108.800 0.037 0.000 2.181 236 G HA2 -0.203 3.759 3.960 0.003 0.000 0.152 236 G HA3 -0.203 3.759 3.960 0.003 0.000 0.152 236 G C 0.744 175.665 174.900 0.035 0.000 1.026 236 G CA 0.650 45.770 45.100 0.034 0.000 0.699 236 G HN 0.615 nan 8.290 nan 0.000 0.497 237 S N -0.822 114.902 115.700 0.039 0.000 2.357 237 S HA 0.288 4.760 4.470 0.003 0.000 0.221 237 S C 1.083 175.706 174.600 0.038 0.000 1.031 237 S CA 0.919 59.144 58.200 0.042 0.000 0.982 237 S CB 0.331 63.560 63.200 0.049 0.000 0.853 237 S HN 0.534 nan 8.310 nan 0.000 0.458 238 I N 3.321 123.913 120.570 0.036 0.000 2.377 238 I HA 0.415 4.587 4.170 0.003 0.000 0.293 238 I C -2.647 173.486 176.117 0.028 0.000 0.987 238 I CA -2.807 58.511 61.300 0.029 0.000 1.185 238 I CB 1.860 39.877 38.000 0.028 0.000 1.341 238 I HN 0.044 nan 8.210 nan 0.000 0.455 239 P HA 0.076 nan 4.420 nan 0.000 0.274 239 P C 1.097 178.410 177.300 0.022 0.000 1.231 239 P CA -0.471 62.641 63.100 0.021 0.000 0.790 239 P CB 0.582 32.290 31.700 0.014 0.000 0.951 240 V N 0.592 120.522 119.914 0.028 0.000 2.257 240 V HA -0.384 3.738 4.120 0.003 0.000 0.257 240 V C 1.941 178.047 176.094 0.020 0.000 1.077 240 V CA 2.589 64.910 62.300 0.035 0.000 1.063 240 V CB -1.902 29.948 31.823 0.044 0.000 0.664 240 V HN 0.694 nan 8.190 nan 0.000 0.450 241 D N -0.796 119.605 120.400 0.002 0.000 2.144 241 D HA -0.268 4.374 4.640 0.003 0.000 0.199 241 D C 2.032 178.317 176.300 -0.026 0.000 0.984 241 D CA 1.779 55.764 54.000 -0.024 0.000 0.834 241 D CB -0.326 40.454 40.800 -0.032 0.000 0.955 241 D HN 0.522 nan 8.370 nan 0.000 0.465 242 Q N 0.650 120.444 119.800 -0.010 0.000 2.167 242 Q HA -0.031 4.311 4.340 0.003 0.000 0.202 242 Q C 2.732 178.732 176.000 0.000 0.000 0.970 242 Q CA 0.349 56.147 55.803 -0.008 0.000 0.855 242 Q CB -0.474 28.263 28.738 -0.002 0.000 0.911 242 Q HN 0.310 nan 8.270 nan 0.000 0.438 243 V N 1.056 120.979 119.914 0.014 0.000 2.214 243 V HA -0.281 3.841 4.120 0.003 0.000 0.247 243 V C 2.540 178.647 176.094 0.021 0.000 1.051 243 V CA 2.217 64.533 62.300 0.028 0.000 1.003 243 V CB -1.384 30.467 31.823 0.047 0.000 0.635 243 V HN 0.356 nan 8.190 nan 0.000 0.447 244 V N -0.400 119.523 119.914 0.015 0.000 2.287 244 V HA -0.231 3.891 4.120 0.003 0.000 0.248 244 V C 2.225 178.298 176.094 -0.034 0.000 1.053 244 V CA 2.560 64.856 62.300 -0.007 0.000 1.027 244 V CB -0.668 31.114 31.823 -0.068 0.000 0.646 244 V HN 0.284 nan 8.190 nan 0.000 0.447 245 V N 0.872 120.759 119.914 -0.045 0.000 2.231 245 V HA -0.297 3.825 4.120 0.003 0.000 0.248 245 V C 2.972 179.050 176.094 -0.026 0.000 1.054 245 V CA 3.018 65.291 62.300 -0.044 0.000 1.015 245 V CB -0.958 30.840 31.823 -0.042 0.000 0.638 245 V HN 0.548 nan 8.190 nan 0.000 0.444 246 R N -0.179 120.313 120.500 -0.013 0.000 2.148 246 R HA -0.010 4.332 4.340 0.003 0.000 0.223 246 R C 2.352 178.653 176.300 0.001 0.000 1.088 246 R CA 0.981 57.077 56.100 -0.006 0.000 0.985 246 R CB -0.709 29.590 30.300 -0.002 0.000 0.880 246 R HN 0.623 nan 8.270 nan 0.000 0.451 247 G N 1.952 110.756 108.800 0.008 0.000 2.666 247 G HA2 -0.277 3.685 3.960 0.003 0.000 0.215 247 G HA3 -0.277 3.685 3.960 0.003 0.000 0.215 247 G C 1.361 176.264 174.900 0.005 0.000 1.294 247 G CA 1.057 46.167 45.100 0.016 0.000 0.811 247 G HN 0.150 nan 8.290 nan 0.000 0.594 248 I N 0.904 121.471 120.570 -0.005 0.000 2.161 248 I HA -0.325 3.847 4.170 0.003 0.000 0.246 248 I C 2.451 178.561 176.117 -0.013 0.000 1.048 248 I CA 1.859 63.150 61.300 -0.016 0.000 1.314 248 I CB -0.351 37.629 38.000 -0.033 0.000 1.014 248 I HN 0.158 nan 8.210 nan 0.000 0.418 249 D N 0.546 120.939 120.400 -0.012 0.000 2.088 249 D HA -0.152 4.490 4.640 0.003 0.000 0.191 249 D C 2.204 178.501 176.300 -0.004 0.000 0.992 249 D CA 2.315 56.309 54.000 -0.011 0.000 0.831 249 D CB -0.196 40.596 40.800 -0.012 0.000 0.973 249 D HN 0.324 nan 8.370 nan 0.000 0.447 250 T N 1.386 115.940 114.554 0.001 0.000 2.833 250 T HA -0.155 4.197 4.350 0.003 0.000 0.269 250 T C 1.898 176.602 174.700 0.007 0.000 1.054 250 T CA 0.526 62.630 62.100 0.007 0.000 1.135 250 T CB -0.287 68.588 68.868 0.013 0.000 0.869 250 T HN 0.036 nan 8.240 nan 0.000 0.466 251 L N 1.454 122.681 121.223 0.006 0.000 1.955 251 L HA -0.146 4.196 4.340 0.003 0.000 0.213 251 L C 2.665 179.535 176.870 -0.001 0.000 1.072 251 L CA 1.974 56.816 54.840 0.004 0.000 0.755 251 L CB -1.127 40.933 42.059 0.002 0.000 0.888 251 L HN 0.253 nan 8.230 nan 0.000 0.432 252 Q N -0.715 119.083 119.800 -0.005 0.000 2.133 252 Q HA -0.284 4.058 4.340 0.003 0.000 0.208 252 Q C 2.210 178.208 176.000 -0.003 0.000 0.991 252 Q CA 2.263 58.062 55.803 -0.007 0.000 0.867 252 Q CB -0.089 28.642 28.738 -0.010 0.000 0.911 252 Q HN 0.537 nan 8.270 nan 0.000 0.417 253 K N 0.306 120.705 120.400 -0.001 0.000 2.032 253 K HA -0.200 4.122 4.320 0.003 0.000 0.209 253 K C 2.155 178.757 176.600 0.003 0.000 1.048 253 K CA 1.924 58.212 56.287 0.002 0.000 0.927 253 K CB -0.121 32.382 32.500 0.005 0.000 0.712 253 K HN 0.347 nan 8.250 nan 0.000 0.441 254 K N 0.444 120.846 120.400 0.004 0.000 2.243 254 K HA 0.029 4.351 4.320 0.003 0.000 0.201 254 K C 1.892 178.492 176.600 0.000 0.000 1.051 254 K CA 0.540 56.828 56.287 0.003 0.000 0.970 254 K CB -0.134 32.368 32.500 0.004 0.000 0.755 254 K HN -0.190 nan 8.250 nan 0.000 0.465 255 V N 2.324 122.238 119.914 -0.000 0.000 2.252 255 V HA -0.338 3.784 4.120 0.003 0.000 0.249 255 V C 2.711 178.804 176.094 -0.002 0.000 1.056 255 V CA 2.290 64.588 62.300 -0.002 0.000 1.022 255 V CB -0.941 30.880 31.823 -0.004 0.000 0.641 255 V HN 0.581 nan 8.190 nan 0.000 0.445 256 A N 0.557 123.376 122.820 -0.002 0.000 1.972 256 A HA -0.210 4.112 4.320 0.003 0.000 0.219 256 A C 2.516 180.099 177.584 -0.001 0.000 1.169 256 A CA 2.216 54.252 52.037 -0.002 0.000 0.635 256 A CB -0.733 18.266 19.000 -0.002 0.000 0.810 256 A HN 0.739 nan 8.150 nan 0.000 0.446 257 S N 0.287 115.987 115.700 -0.001 0.000 2.399 257 S HA -0.136 4.336 4.470 0.003 0.000 0.231 257 S C 1.814 176.413 174.600 -0.003 0.000 1.022 257 S CA 1.332 59.531 58.200 -0.002 0.000 0.983 257 S CB -0.832 62.366 63.200 -0.003 0.000 0.803 257 S HN 0.535 nan 8.310 nan 0.000 0.480 258 I N 0.916 121.484 120.570 -0.003 0.000 2.179 258 I HA -0.121 4.051 4.170 0.003 0.000 0.242 258 I C 2.540 178.656 176.117 -0.002 0.000 1.088 258 I CA 1.063 62.361 61.300 -0.003 0.000 1.357 258 I CB -0.592 37.407 38.000 -0.002 0.000 1.051 258 I HN 0.254 nan 8.210 nan 0.000 0.409 259 L N 0.390 121.612 121.223 -0.002 0.000 2.081 259 L HA -0.231 4.112 4.340 0.003 0.000 0.212 259 L C 2.302 179.171 176.870 -0.001 0.000 1.080 259 L CA 1.673 56.512 54.840 -0.002 0.000 0.754 259 L CB -0.413 41.645 42.059 -0.002 0.000 0.893 259 L HN 0.212 nan 8.230 nan 0.000 0.433 260 L N -0.921 120.301 121.223 -0.001 0.000 2.072 260 L HA 0.002 4.344 4.340 0.003 0.000 0.205 260 L C 2.535 179.404 176.870 -0.001 0.000 1.079 260 L CA 1.897 56.736 54.840 -0.001 0.000 0.752 260 L CB -1.133 40.925 42.059 -0.000 0.000 0.906 260 L HN 0.237 nan 8.230 nan 0.000 0.436 261 A N -0.312 122.506 122.820 -0.002 0.000 1.892 261 A HA -0.231 4.091 4.320 0.003 0.000 0.218 261 A C 2.289 179.872 177.584 -0.002 0.000 1.188 261 A CA 2.188 54.223 52.037 -0.003 0.000 0.631 261 A CB -1.001 17.996 19.000 -0.004 0.000 0.822 261 A HN 0.490 nan 8.150 nan 0.000 0.447 262 L N -0.749 120.473 121.223 -0.002 0.000 2.131 262 L HA -0.168 4.174 4.340 0.003 0.000 0.210 262 L C 2.695 179.565 176.870 -0.001 0.000 1.092 262 L CA 1.727 56.567 54.840 -0.001 0.000 0.759 262 L CB -0.803 41.255 42.059 -0.001 0.000 0.903 262 L HN 0.393 nan 8.230 nan 0.000 0.435 263 T N -0.952 113.602 114.554 -0.001 0.000 2.857 263 T HA -0.178 4.174 4.350 0.003 0.000 0.266 263 T C 1.459 176.158 174.700 -0.000 0.000 1.048 263 T CA 0.999 63.099 62.100 -0.000 0.000 1.139 263 T CB -0.145 68.723 68.868 -0.000 0.000 0.874 263 T HN 0.453 nan 8.240 nan 0.000 0.455 264 Q N -0.148 119.652 119.800 -0.000 0.000 2.291 264 Q HA 0.357 4.699 4.340 0.003 0.000 0.211 264 Q C 1.446 177.445 176.000 -0.001 0.000 0.925 264 Q CA 0.190 55.992 55.803 -0.000 0.000 0.949 264 Q CB -0.094 28.644 28.738 -0.001 0.000 1.015 264 Q HN 0.434 nan 8.270 nan 0.000 0.477 265 M N -0.728 118.872 119.600 -0.001 0.000 2.251 265 M HA 0.053 4.535 4.480 0.003 0.000 0.308 265 M C 0.575 176.875 176.300 -0.000 0.000 0.967 265 M CA 0.204 55.504 55.300 -0.001 0.000 1.103 265 M CB 0.888 33.488 32.600 -0.001 0.000 1.815 265 M HN 0.079 nan 8.290 nan 0.000 0.623 266 D N 0.829 121.228 120.400 -0.000 0.000 2.228 266 D HA -0.237 4.405 4.640 0.003 0.000 0.203 266 D C 1.525 177.825 176.300 0.000 0.000 0.988 266 D CA 1.452 55.453 54.000 0.000 0.000 0.864 266 D CB 0.106 40.906 40.800 0.000 0.000 0.928 266 D HN 0.422 nan 8.370 nan 0.000 0.469 267 Q N 0.236 120.036 119.800 0.000 0.000 1.975 267 Q HA -0.064 4.278 4.340 0.003 0.000 0.205 267 Q C 0.397 176.398 176.000 0.000 0.000 0.990 267 Q CA 1.316 57.119 55.803 0.001 0.000 0.845 267 Q CB 0.389 29.127 28.738 0.001 0.000 0.913 267 Q HN 0.165 nan 8.270 nan 0.000 0.420 268 D N 0.000 120.400 120.400 0.000 0.000 6.856 268 D HA 0.000 4.642 4.640 0.003 0.000 0.175 268 D CA 0.000 54.000 54.000 0.000 0.000 0.868 268 D CB 0.000 40.800 40.800 0.000 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683