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 1toa_1_A DATA FIRST_RESID 32 DATA SEQUENCE GKPLVVTTIG MIADAVKNIA QGDVHLKGLM GPGVDPHLYT ATAGDVEWLG DATA SEQUENCE NADLILYNGL HLETKMGEVF SKLRGSRLVV AVSETIPVSQ RLSLEEAEFD DATA SEQUENCE PHVWFDVKLW SYSVKAVYES LCKLLPGKTR EFTQRYQAYQ QQLDKLDAYV DATA SEQUENCE RRKAQSLPAE RRVLVTAHDA FGYFSRAYGF EVKGLQGVST ASEASAHDMQ DATA SEQUENCE ELAAFIAQRK LPAIFIESSI PHKNVEALRD AVQARGHVVQ IGGELFSDAM DATA SEQUENCE GDAGTSEGTY VGMVTHNIDT IVAALAR 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 32 G C 0.000 174.956 174.900 0.093 0.000 0.946 32 G CA 0.000 45.151 45.100 0.084 0.000 0.502 33 K N 1.363 121.845 120.400 0.136 0.000 2.144 33 K HA 0.456 4.777 4.320 0.001 0.000 0.270 33 K C -2.017 174.685 176.600 0.170 0.000 1.005 33 K CA -1.277 55.047 56.287 0.062 0.000 0.932 33 K CB 1.523 33.909 32.500 -0.189 0.000 1.021 33 K HN 0.347 nan 8.250 nan 0.000 0.462 34 P HA 0.055 nan 4.420 nan 0.000 0.274 34 P C -1.066 176.347 177.300 0.189 0.000 1.237 34 P CA -0.555 62.625 63.100 0.133 0.000 0.793 34 P CB 0.629 32.378 31.700 0.082 0.000 0.977 35 L N 2.621 123.952 121.223 0.180 0.000 2.282 35 L HA 0.374 4.714 4.340 0.001 0.000 0.288 35 L C -0.896 176.048 176.870 0.123 0.000 1.033 35 L CA -0.551 54.408 54.840 0.199 0.000 0.807 35 L CB 1.268 43.456 42.059 0.215 0.000 1.209 35 L HN 0.054 nan 8.230 nan 0.000 0.423 36 V N 6.023 125.990 119.914 0.088 0.000 2.417 36 V HA 0.529 4.650 4.120 0.001 0.000 0.291 36 V C -0.337 175.769 176.094 0.020 0.000 1.024 36 V CA -0.643 61.675 62.300 0.030 0.000 0.861 36 V CB 1.720 33.529 31.823 -0.023 0.000 0.985 36 V HN 0.552 nan 8.190 nan 0.000 0.436 37 V N 4.523 124.452 119.914 0.026 0.000 2.459 37 V HA 0.679 4.800 4.120 0.001 0.000 0.295 37 V C 0.302 176.390 176.094 -0.011 0.000 1.029 37 V CA -0.315 61.991 62.300 0.010 0.000 0.874 37 V CB 2.094 33.969 31.823 0.087 0.000 0.985 37 V HN 1.040 nan 8.190 nan 0.000 0.438 38 T N -0.047 114.478 114.554 -0.048 0.000 2.930 38 T HA 0.568 4.918 4.350 0.001 0.000 0.290 38 T C 0.744 175.416 174.700 -0.046 0.000 1.052 38 T CA 0.154 62.225 62.100 -0.047 0.000 1.017 38 T CB 2.016 70.836 68.868 -0.079 0.000 1.137 38 T HN 0.694 nan 8.240 nan 0.000 0.511 39 T N -0.039 114.501 114.554 -0.024 0.000 3.207 39 T HA 0.287 4.637 4.350 0.001 0.000 0.229 39 T C 1.247 175.856 174.700 -0.151 0.000 0.999 39 T CA 0.137 62.207 62.100 -0.051 0.000 1.386 39 T CB -0.915 67.991 68.868 0.063 0.000 1.130 39 T HN 0.895 nan 8.240 nan 0.000 0.435 40 I N 0.902 121.379 120.570 -0.155 0.000 2.696 40 I HA 0.614 4.785 4.170 0.001 0.000 0.284 40 I C 1.827 177.811 176.117 -0.221 0.000 1.129 40 I CA -0.640 60.514 61.300 -0.243 0.000 1.410 40 I CB 0.565 38.340 38.000 -0.376 0.000 1.399 40 I HN 0.361 nan 8.210 nan 0.000 0.579 41 G N 4.315 112.972 108.800 -0.239 0.000 2.462 41 G HA2 -0.192 3.768 3.960 0.001 0.000 0.220 41 G HA3 -0.192 3.768 3.960 0.001 0.000 0.220 41 G C 1.214 176.017 174.900 -0.162 0.000 1.121 41 G CA 0.723 45.709 45.100 -0.190 0.000 0.758 41 G HN 0.703 nan 8.290 nan 0.000 0.559 42 M N 0.270 119.723 119.600 -0.245 0.000 2.159 42 M HA 0.119 4.600 4.480 0.001 0.000 0.263 42 M C 2.334 178.666 176.300 0.053 0.000 1.063 42 M CA 1.037 56.233 55.300 -0.174 0.000 1.110 42 M CB -0.386 31.871 32.600 -0.572 0.000 1.374 42 M HN 0.210 nan 8.290 nan 0.000 0.411 43 I N -0.673 119.913 120.570 0.027 0.000 2.333 43 I HA -0.178 3.992 4.170 0.001 0.000 0.246 43 I C 2.490 178.585 176.117 -0.037 0.000 1.106 43 I CA 0.925 62.250 61.300 0.042 0.000 1.411 43 I CB -0.623 37.374 38.000 -0.006 0.000 1.082 43 I HN 0.248 nan 8.210 nan 0.000 0.420 44 A N 0.513 123.290 122.820 -0.072 0.000 1.940 44 A HA -0.315 4.005 4.320 0.001 0.000 0.219 44 A C 1.947 179.479 177.584 -0.087 0.000 1.176 44 A CA 2.400 54.381 52.037 -0.093 0.000 0.631 44 A CB -0.775 18.159 19.000 -0.110 0.000 0.814 44 A HN 0.454 nan 8.150 nan 0.000 0.446 45 D N -0.456 119.915 120.400 -0.048 0.000 2.117 45 D HA -0.031 4.609 4.640 0.001 0.000 0.197 45 D C 2.043 178.273 176.300 -0.116 0.000 0.987 45 D CA 1.504 55.488 54.000 -0.028 0.000 0.829 45 D CB -0.149 40.711 40.800 0.098 0.000 0.961 45 D HN 0.367 nan 8.370 nan 0.000 0.460 46 A N -0.303 122.478 122.820 -0.066 0.000 1.898 46 A HA -0.089 4.231 4.320 0.001 0.000 0.216 46 A C 2.427 179.854 177.584 -0.261 0.000 1.181 46 A CA 1.347 53.277 52.037 -0.178 0.000 0.620 46 A CB -0.718 18.284 19.000 0.003 0.000 0.819 46 A HN 0.210 nan 8.150 nan 0.000 0.442 47 V N 0.220 120.021 119.914 -0.189 0.000 2.343 47 V HA -0.277 3.843 4.120 0.001 0.000 0.247 47 V C 2.427 178.392 176.094 -0.214 0.000 1.051 47 V CA 2.331 64.509 62.300 -0.204 0.000 1.036 47 V CB -0.702 31.025 31.823 -0.160 0.000 0.654 47 V HN 0.540 nan 8.190 nan 0.000 0.451 48 K N 0.179 120.465 120.400 -0.190 0.000 2.032 48 K HA -0.164 4.156 4.320 0.001 0.000 0.209 48 K C 2.054 178.535 176.600 -0.198 0.000 1.048 48 K CA 1.640 57.829 56.287 -0.164 0.000 0.927 48 K CB -0.297 32.125 32.500 -0.130 0.000 0.712 48 K HN 0.475 nan 8.250 nan 0.000 0.441 49 N N 0.615 119.122 118.700 -0.322 0.000 2.270 49 N HA -0.064 4.676 4.740 0.001 0.000 0.181 49 N C 1.869 177.221 175.510 -0.264 0.000 1.016 49 N CA 1.053 53.878 53.050 -0.374 0.000 0.870 49 N CB 0.083 38.064 38.487 -0.843 0.000 0.979 49 N HN 0.178 nan 8.380 nan 0.000 0.431 50 I N 0.516 120.922 120.570 -0.272 0.000 2.429 50 I HA -0.034 4.137 4.170 0.001 0.000 0.247 50 I C 2.234 178.208 176.117 -0.239 0.000 1.099 50 I CA 0.530 61.725 61.300 -0.174 0.000 1.422 50 I CB -0.058 37.849 38.000 -0.157 0.000 1.112 50 I HN -0.023 nan 8.210 nan 0.000 0.430 51 A N -0.856 121.757 122.820 -0.345 0.000 2.030 51 A HA 0.021 4.342 4.320 0.001 0.000 0.215 51 A C 1.279 178.839 177.584 -0.041 0.000 1.164 51 A CA 0.204 52.046 52.037 -0.324 0.000 0.697 51 A CB 0.035 18.806 19.000 -0.382 0.000 0.827 51 A HN 0.430 nan 8.150 nan 0.000 0.457 52 Q N -2.122 117.635 119.800 -0.073 0.000 1.795 52 Q HA -0.269 4.072 4.340 0.001 0.000 0.404 52 Q C 1.238 177.221 176.000 -0.028 0.000 0.847 52 Q CA 1.804 57.585 55.803 -0.036 0.000 0.799 52 Q CB -1.812 26.929 28.738 0.005 0.000 3.822 52 Q HN 0.749 nan 8.270 nan 0.000 0.742 53 G N 0.827 109.621 108.800 -0.010 0.000 3.026 53 G HA2 -0.019 3.941 3.960 0.001 0.000 0.208 53 G HA3 -0.019 3.941 3.960 0.001 0.000 0.208 53 G C 0.509 175.385 174.900 -0.040 0.000 1.169 53 G CA 0.619 45.700 45.100 -0.032 0.000 0.788 53 G HN 0.372 nan 8.290 nan 0.000 0.533 54 D N 0.102 120.516 120.400 0.023 0.000 2.363 54 D HA 0.018 4.658 4.640 0.001 0.000 0.220 54 D C 1.222 177.525 176.300 0.005 0.000 0.994 54 D CA 0.704 54.738 54.000 0.057 0.000 0.890 54 D CB 0.640 41.580 40.800 0.233 0.000 0.906 54 D HN 0.366 nan 8.370 nan 0.000 0.530 55 V N -2.431 117.445 119.914 -0.064 0.000 3.159 55 V HA 0.460 4.580 4.120 0.001 0.000 0.308 55 V C -0.999 174.992 176.094 -0.172 0.000 1.190 55 V CA -1.103 61.139 62.300 -0.097 0.000 1.037 55 V CB 2.083 33.890 31.823 -0.027 0.000 1.060 55 V HN -0.131 nan 8.190 nan 0.000 0.437 56 H N 2.192 121.283 119.070 0.035 0.000 2.527 56 H HA 0.729 5.286 4.556 0.001 0.000 0.321 56 H C -0.523 174.809 175.328 0.007 0.000 1.087 56 H CA -0.158 55.912 56.048 0.037 0.000 1.337 56 H CB 1.634 31.448 29.762 0.087 0.000 1.440 56 H HN 0.735 nan 8.280 nan 0.000 0.490 57 L N 3.345 124.609 121.223 0.068 0.000 2.333 57 L HA 0.447 4.788 4.340 0.001 0.000 0.280 57 L C -0.998 175.804 176.870 -0.114 0.000 1.004 57 L CA -0.923 53.901 54.840 -0.027 0.000 0.820 57 L CB 1.196 43.217 42.059 -0.064 0.000 1.247 57 L HN 0.473 nan 8.230 nan 0.000 0.416 58 K N 3.491 123.778 120.400 -0.188 0.000 2.502 58 K HA 0.760 5.081 4.320 0.001 0.000 0.254 58 K C -0.602 175.822 176.600 -0.294 0.000 0.947 58 K CA -0.285 55.763 56.287 -0.397 0.000 0.834 58 K CB 1.559 33.602 32.500 -0.762 0.000 1.112 58 K HN 0.736 nan 8.250 nan 0.000 0.427 59 G N 4.493 113.131 108.800 -0.270 0.000 2.319 59 G HA2 0.316 4.276 3.960 0.001 0.000 0.308 59 G HA3 0.316 4.276 3.960 0.001 0.000 0.308 59 G C 0.395 175.155 174.900 -0.233 0.000 1.117 59 G CA -0.666 44.308 45.100 -0.210 0.000 0.903 59 G HN 0.704 nan 8.290 nan 0.000 0.436 60 L N 1.697 122.798 121.223 -0.203 0.000 2.240 60 L HA 0.180 4.520 4.340 0.001 0.000 0.211 60 L C 1.107 177.800 176.870 -0.296 0.000 1.106 60 L CA 0.904 55.624 54.840 -0.199 0.000 0.793 60 L CB -0.170 41.816 42.059 -0.122 0.000 0.927 60 L HN 0.412 nan 8.230 nan 0.000 0.446 61 M N -0.266 119.133 119.600 -0.334 0.000 2.078 61 M HA 0.394 4.875 4.480 0.001 0.000 0.320 61 M C 0.231 176.397 176.300 -0.223 0.000 0.969 61 M CA -0.228 54.846 55.300 -0.376 0.000 0.929 61 M CB 1.718 34.037 32.600 -0.468 0.000 1.504 61 M HN -0.062 nan 8.290 nan 0.000 0.419 62 G N 2.647 111.354 108.800 -0.154 0.000 2.606 62 G HA2 0.673 4.633 3.960 0.001 0.000 0.262 62 G HA3 0.673 4.633 3.960 0.001 0.000 0.262 62 G C -2.892 171.960 174.900 -0.080 0.000 1.394 62 G CA -1.487 43.546 45.100 -0.112 0.000 1.044 62 G HN 0.322 nan 8.290 nan 0.000 0.553 63 P HA 0.182 nan 4.420 nan 0.000 0.264 63 P C 0.864 178.180 177.300 0.026 0.000 1.183 63 P CA 1.721 64.813 63.100 -0.014 0.000 0.763 63 P CB 0.781 32.476 31.700 -0.009 0.000 0.807 64 G N 1.094 109.936 108.800 0.070 0.000 2.184 64 G HA2 -0.240 3.720 3.960 0.001 0.000 0.264 64 G HA3 -0.240 3.720 3.960 0.001 0.000 0.264 64 G C 0.161 175.099 174.900 0.063 0.000 0.975 64 G CA 0.023 45.170 45.100 0.078 0.000 0.642 64 G HN 0.538 nan 8.290 nan 0.000 0.536 65 V N 1.683 121.618 119.914 0.034 0.000 2.530 65 V HA 0.404 4.524 4.120 0.001 0.000 0.282 65 V C 0.291 176.410 176.094 0.041 0.000 1.048 65 V CA -0.440 61.881 62.300 0.036 0.000 0.997 65 V CB 1.765 33.560 31.823 -0.047 0.000 0.987 65 V HN 0.344 nan 8.190 nan 0.000 0.477 66 D N 7.680 128.135 120.400 0.091 0.000 2.347 66 D HA 0.225 4.866 4.640 0.001 0.000 0.235 66 D C -1.328 175.028 176.300 0.092 0.000 1.149 66 D CA -1.917 52.145 54.000 0.102 0.000 0.850 66 D CB 2.168 43.038 40.800 0.117 0.000 1.061 66 D HN 0.266 nan 8.370 nan 0.000 0.487 67 P HA -0.147 nan 4.420 nan 0.000 0.221 67 P C 1.102 178.376 177.300 -0.044 0.000 1.150 67 P CA 0.926 63.983 63.100 -0.073 0.000 0.800 67 P CB 0.317 31.911 31.700 -0.177 0.000 0.787 68 H N -0.038 119.082 119.070 0.084 0.000 2.389 68 H HA 0.053 4.610 4.556 0.001 0.000 0.299 68 H C 2.003 177.357 175.328 0.044 0.000 1.081 68 H CA 1.067 57.145 56.048 0.052 0.000 1.345 68 H CB -0.374 29.421 29.762 0.056 0.000 1.393 68 H HN 0.225 nan 8.280 nan 0.000 0.520 69 L N -0.354 120.981 121.223 0.188 0.000 2.585 69 L HA 0.053 4.394 4.340 0.001 0.000 0.226 69 L C 0.448 177.378 176.870 0.099 0.000 1.113 69 L CA -0.310 54.600 54.840 0.117 0.000 0.876 69 L CB -0.074 42.042 42.059 0.095 0.000 1.072 69 L HN 0.061 nan 8.230 nan 0.000 0.468 70 Y N 1.813 122.113 120.300 0.001 0.000 2.632 70 Y HA -0.001 4.549 4.550 0.001 0.000 0.329 70 Y C 0.336 176.214 175.900 -0.037 0.000 1.174 70 Y CA 0.370 58.459 58.100 -0.019 0.000 1.469 70 Y CB 0.452 38.897 38.460 -0.026 0.000 1.242 70 Y HN -0.146 nan 8.280 nan 0.000 0.540 71 T N 6.683 120.872 114.554 -0.608 0.000 2.771 71 T HA 0.579 4.929 4.350 0.001 0.000 0.281 71 T C -0.377 173.946 174.700 -0.627 0.000 0.982 71 T CA -0.500 61.341 62.100 -0.432 0.000 0.978 71 T CB 0.760 69.457 68.868 -0.284 0.000 0.930 71 T HN 0.846 nan 8.240 nan 0.000 0.447 72 A N 3.717 126.378 122.820 -0.264 0.000 2.524 72 A HA 0.463 4.783 4.320 0.001 0.000 0.250 72 A C 1.121 178.635 177.584 -0.116 0.000 1.078 72 A CA -0.384 51.596 52.037 -0.094 0.000 0.761 72 A CB -0.327 18.648 19.000 -0.041 0.000 1.012 72 A HN 0.876 nan 8.150 nan 0.000 0.500 73 T N -0.093 114.426 114.554 -0.058 0.000 2.816 73 T HA 0.509 4.860 4.350 0.001 0.000 0.282 73 T C 1.427 176.135 174.700 0.012 0.000 0.993 73 T CA -0.069 62.012 62.100 -0.032 0.000 0.994 73 T CB 1.081 69.954 68.868 0.010 0.000 1.025 73 T HN 1.160 nan 8.240 nan 0.000 0.529 74 A N 0.878 123.702 122.820 0.007 0.000 1.902 74 A HA 0.138 4.459 4.320 0.001 0.000 0.217 74 A C 2.489 180.098 177.584 0.042 0.000 1.181 74 A CA 1.841 53.885 52.037 0.012 0.000 0.623 74 A CB -1.739 17.260 19.000 -0.001 0.000 0.818 74 A HN 1.100 nan 8.150 nan 0.000 0.443 75 G N -0.272 108.572 108.800 0.074 0.000 2.418 75 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 75 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 75 G C 1.154 176.212 174.900 0.263 0.000 1.158 75 G CA 1.216 46.398 45.100 0.136 0.000 0.771 75 G HN 0.456 nan 8.290 nan 0.000 0.545 76 D N 0.296 120.838 120.400 0.236 0.000 2.117 76 D HA -0.097 4.543 4.640 0.001 0.000 0.197 76 D C 2.751 179.182 176.300 0.218 0.000 0.987 76 D CA 0.824 54.982 54.000 0.262 0.000 0.829 76 D CB -0.444 40.473 40.800 0.196 0.000 0.961 76 D HN 0.207 nan 8.370 nan 0.000 0.460 77 V N 1.468 121.454 119.914 0.119 0.000 2.626 77 V HA -0.153 3.967 4.120 0.001 0.000 0.252 77 V C 2.346 178.482 176.094 0.070 0.000 1.067 77 V CA 1.251 63.594 62.300 0.073 0.000 1.081 77 V CB -0.264 31.570 31.823 0.019 0.000 0.686 77 V HN 0.111 nan 8.190 nan 0.000 0.468 78 E N -0.707 119.525 120.200 0.053 0.000 2.028 78 E HA -0.197 4.153 4.350 0.001 0.000 0.191 78 E C 2.022 178.604 176.600 -0.031 0.000 0.988 78 E CA 1.390 57.765 56.400 -0.042 0.000 0.799 78 E CB -0.285 29.329 29.700 -0.144 0.000 0.755 78 E HN 0.748 nan 8.360 nan 0.000 0.447 79 W N 1.410 122.718 121.300 0.014 0.000 2.335 79 W HA -0.138 4.522 4.660 0.001 0.000 0.311 79 W C 2.401 178.937 176.519 0.029 0.000 1.213 79 W CA 0.716 58.072 57.345 0.018 0.000 1.274 79 W CB -0.567 28.907 29.460 0.024 0.000 1.148 79 W HN 0.046 nan 8.180 nan 0.000 0.498 80 L N -0.434 120.962 121.223 0.289 0.000 2.083 80 L HA -0.126 4.215 4.340 0.001 0.000 0.209 80 L C 2.580 179.531 176.870 0.136 0.000 1.083 80 L CA 1.448 56.410 54.840 0.202 0.000 0.752 80 L CB -1.353 40.817 42.059 0.184 0.000 0.899 80 L HN 0.143 nan 8.230 nan 0.000 0.433 81 G N -0.971 107.884 108.800 0.092 0.000 2.598 81 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 81 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 81 G C 1.247 176.168 174.900 0.034 0.000 1.131 81 G CA 0.293 45.422 45.100 0.049 0.000 0.785 81 G HN 0.320 nan 8.290 nan 0.000 0.539 82 N N 0.306 119.031 118.700 0.042 0.000 2.205 82 N HA 0.209 4.950 4.740 0.001 0.000 0.201 82 N C 0.811 176.365 175.510 0.073 0.000 1.128 82 N CA 0.083 53.147 53.050 0.024 0.000 0.867 82 N CB 0.814 39.274 38.487 -0.045 0.000 0.996 82 N HN 0.256 nan 8.380 nan 0.000 0.503 83 A N 0.606 123.491 122.820 0.110 0.000 2.425 83 A HA 0.173 4.494 4.320 0.001 0.000 0.249 83 A C 0.726 178.357 177.584 0.078 0.000 1.084 83 A CA -0.066 52.041 52.037 0.117 0.000 0.781 83 A CB 0.572 19.650 19.000 0.130 0.000 1.019 83 A HN 0.057 nan 8.150 nan 0.000 0.490 84 D N 0.014 120.458 120.400 0.073 0.000 2.271 84 D HA 0.104 4.745 4.640 0.001 0.000 0.206 84 D C -0.241 176.080 176.300 0.035 0.000 0.967 84 D CA 0.899 54.929 54.000 0.051 0.000 0.867 84 D CB 0.342 41.175 40.800 0.054 0.000 0.960 84 D HN 0.328 nan 8.370 nan 0.000 0.509 85 L N 0.879 122.123 121.223 0.034 0.000 2.470 85 L HA 0.414 4.754 4.340 0.001 0.000 0.268 85 L C -1.710 175.166 176.870 0.010 0.000 0.964 85 L CA -0.509 54.336 54.840 0.008 0.000 0.839 85 L CB 2.197 44.246 42.059 -0.017 0.000 1.276 85 L HN -0.240 nan 8.230 nan 0.000 0.403 86 I N 5.977 126.548 120.570 0.001 0.000 2.406 86 I HA 0.457 4.627 4.170 0.001 0.000 0.290 86 I C -0.957 175.138 176.117 -0.037 0.000 0.999 86 I CA -0.533 60.763 61.300 -0.006 0.000 1.124 86 I CB 1.680 39.680 38.000 0.000 0.000 1.289 86 I HN 0.466 nan 8.210 nan 0.000 0.441 87 L N 7.720 128.915 121.223 -0.045 0.000 2.349 87 L HA 0.527 4.867 4.340 0.001 0.000 0.278 87 L C -0.987 175.866 176.870 -0.028 0.000 0.996 87 L CA -0.791 54.003 54.840 -0.076 0.000 0.825 87 L CB 1.276 43.271 42.059 -0.107 0.000 1.243 87 L HN 0.509 nan 8.230 nan 0.000 0.412 88 Y N 0.503 120.641 120.300 -0.270 0.000 2.638 88 Y HA 0.494 5.044 4.550 0.001 0.000 0.339 88 Y C 0.415 176.246 175.900 -0.116 0.000 1.084 88 Y CA -1.375 56.592 58.100 -0.222 0.000 1.068 88 Y CB 0.945 39.159 38.460 -0.410 0.000 1.294 88 Y HN 0.390 nan 8.280 nan 0.000 0.480 89 N N 0.216 118.922 118.700 0.010 0.000 2.080 89 N HA 0.259 4.999 4.740 0.001 0.000 0.189 89 N C 0.869 176.301 175.510 -0.130 0.000 1.036 89 N CA 2.300 55.349 53.050 -0.001 0.000 0.846 89 N CB -0.240 38.352 38.487 0.174 0.000 1.015 89 N HN 1.336 nan 8.380 nan 0.000 0.423 90 G N -0.721 108.069 108.800 -0.017 0.000 2.615 90 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 90 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 90 G C -0.165 174.822 174.900 0.146 0.000 1.339 90 G CA -0.310 44.802 45.100 0.021 0.000 0.884 90 G HN 0.726 nan 8.290 nan 0.000 0.559 91 L N -1.313 120.004 121.223 0.156 0.000 4.001 91 L HA -0.247 4.093 4.340 0.001 0.000 0.413 91 L C 0.868 177.934 176.870 0.327 0.000 1.185 91 L CA 1.536 56.509 54.840 0.223 0.000 0.963 91 L CB -1.839 40.303 42.059 0.139 0.000 1.976 91 L HN 2.113 nan 8.230 nan 0.000 0.939 92 H N -1.997 117.200 119.070 0.212 0.000 2.791 92 H HA -0.211 4.345 4.556 0.001 0.000 0.302 92 H C 0.863 176.313 175.328 0.203 0.000 1.198 92 H CA 1.078 57.252 56.048 0.210 0.000 1.145 92 H CB -0.734 29.139 29.762 0.186 0.000 1.385 92 H HN 0.452 nan 8.280 nan 0.000 0.409 93 L N 0.529 121.828 121.223 0.127 0.000 2.023 93 L HA 0.074 4.414 4.340 0.001 0.000 0.205 93 L C 0.945 177.773 176.870 -0.071 0.000 1.073 93 L CA 1.910 56.760 54.840 0.016 0.000 0.745 93 L CB -0.064 42.028 42.059 0.054 0.000 0.900 93 L HN 0.360 nan 8.230 nan 0.000 0.435 94 E N -0.069 120.151 120.200 0.033 0.000 1.972 94 E HA 0.041 4.392 4.350 0.001 0.000 0.292 94 E C 1.441 178.008 176.600 -0.054 0.000 1.193 94 E CA 0.593 57.016 56.400 0.038 0.000 1.228 94 E CB -0.204 29.611 29.700 0.192 0.000 1.167 94 E HN 0.477 nan 8.360 nan 0.000 0.479 95 T N -0.797 113.644 114.554 -0.189 0.000 2.869 95 T HA -0.235 4.115 4.350 0.001 0.000 0.270 95 T C 1.230 175.885 174.700 -0.075 0.000 1.082 95 T CA 1.092 62.983 62.100 -0.348 0.000 1.123 95 T CB 0.009 68.715 68.868 -0.270 0.000 0.856 95 T HN 0.198 nan 8.240 nan 0.000 0.499 96 K N -0.109 120.267 120.400 -0.039 0.000 2.358 96 K HA 0.373 4.694 4.320 0.001 0.000 0.200 96 K C 1.210 177.747 176.600 -0.105 0.000 1.030 96 K CA -0.052 56.212 56.287 -0.038 0.000 1.097 96 K CB 0.313 32.794 32.500 -0.032 0.000 0.862 96 K HN 0.431 nan 8.250 nan 0.000 0.534 97 M N -0.368 119.132 119.600 -0.166 0.000 2.313 97 M HA 0.121 4.602 4.480 0.001 0.000 0.273 97 M C 1.657 177.632 176.300 -0.541 0.000 1.049 97 M CA 0.030 55.058 55.300 -0.454 0.000 1.004 97 M CB 0.747 32.943 32.600 -0.673 0.000 1.461 97 M HN 0.182 nan 8.290 nan 0.000 0.514 98 G N 1.409 110.118 108.800 -0.153 0.000 2.476 98 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 98 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 98 G C 1.310 176.187 174.900 -0.038 0.000 1.164 98 G CA 0.993 46.097 45.100 0.006 0.000 0.768 98 G HN 0.474 nan 8.290 nan 0.000 0.560 99 E N -0.158 120.002 120.200 -0.066 0.000 2.077 99 E HA -0.080 4.270 4.350 0.001 0.000 0.193 99 E C 2.776 179.322 176.600 -0.089 0.000 0.989 99 E CA 0.919 57.289 56.400 -0.049 0.000 0.800 99 E CB -0.157 29.517 29.700 -0.043 0.000 0.746 99 E HN 0.292 nan 8.360 nan 0.000 0.452 100 V N 1.038 120.826 119.914 -0.209 0.000 2.252 100 V HA -0.278 3.843 4.120 0.001 0.000 0.249 100 V C 2.046 178.058 176.094 -0.137 0.000 1.056 100 V CA 1.810 63.967 62.300 -0.237 0.000 1.022 100 V CB -0.584 30.983 31.823 -0.427 0.000 0.641 100 V HN 0.189 nan 8.190 nan 0.000 0.445 101 F N 0.494 120.375 119.950 -0.115 0.000 2.171 101 F HA -0.112 4.416 4.527 0.001 0.000 0.300 101 F C 2.747 178.513 175.800 -0.056 0.000 1.090 101 F CA 1.282 59.192 58.000 -0.151 0.000 1.293 101 F CB -1.424 37.347 39.000 -0.381 0.000 1.013 101 F HN 0.028 nan 8.300 nan 0.000 0.486 102 S N -0.016 115.767 115.700 0.138 0.000 2.359 102 S HA -0.217 4.253 4.470 0.001 0.000 0.224 102 S C 1.951 176.594 174.600 0.073 0.000 1.035 102 S CA 1.464 59.723 58.200 0.099 0.000 1.018 102 S CB -0.279 62.960 63.200 0.066 0.000 0.876 102 S HN 0.353 nan 8.310 nan 0.000 0.448 103 K N 0.524 120.954 120.400 0.050 0.000 2.362 103 K HA 0.093 4.413 4.320 0.001 0.000 0.200 103 K C 1.527 178.157 176.600 0.048 0.000 1.046 103 K CA 0.621 56.931 56.287 0.037 0.000 0.952 103 K CB -0.099 32.410 32.500 0.017 0.000 0.753 103 K HN 0.333 nan 8.250 nan 0.000 0.466 104 L N 0.297 121.565 121.223 0.074 0.000 2.529 104 L HA 0.062 4.402 4.340 0.001 0.000 0.223 104 L C 0.644 177.557 176.870 0.071 0.000 1.113 104 L CA -0.040 54.847 54.840 0.079 0.000 0.861 104 L CB 0.088 42.216 42.059 0.114 0.000 1.012 104 L HN 0.033 nan 8.230 nan 0.000 0.461 105 R N -0.041 120.504 120.500 0.075 0.000 2.643 105 R HA 0.285 4.625 4.340 0.001 0.000 0.270 105 R C 1.092 177.418 176.300 0.043 0.000 1.061 105 R CA 0.819 56.956 56.100 0.061 0.000 1.107 105 R CB 0.428 30.769 30.300 0.068 0.000 0.999 105 R HN 0.228 nan 8.270 nan 0.000 0.460 106 G N 0.243 109.064 108.800 0.034 0.000 2.254 106 G HA2 -0.332 3.628 3.960 0.001 0.000 0.225 106 G HA3 -0.332 3.628 3.960 0.001 0.000 0.225 106 G C 0.674 175.588 174.900 0.022 0.000 1.003 106 G CA 0.382 45.497 45.100 0.025 0.000 0.622 106 G HN 0.641 nan 8.290 nan 0.000 0.507 107 S N -0.089 115.627 115.700 0.026 0.000 2.540 107 S HA 0.551 5.021 4.470 0.001 0.000 0.222 107 S C 0.696 175.310 174.600 0.024 0.000 1.008 107 S CA 0.818 59.032 58.200 0.023 0.000 0.939 107 S CB 0.426 63.641 63.200 0.024 0.000 0.865 107 S HN 1.483 nan 8.310 nan 0.000 0.499 108 R N -0.116 120.401 120.500 0.027 0.000 2.741 108 R HA 0.436 4.776 4.340 0.001 0.000 0.276 108 R C -1.854 174.458 176.300 0.021 0.000 1.028 108 R CA -1.020 55.096 56.100 0.026 0.000 0.865 108 R CB 0.179 30.500 30.300 0.036 0.000 1.268 108 R HN 0.148 nan 8.270 nan 0.000 0.475 109 L N 1.734 122.964 121.223 0.011 0.000 2.360 109 L HA 0.374 4.714 4.340 0.001 0.000 0.276 109 L C -0.520 176.351 176.870 0.002 0.000 1.121 109 L CA -0.613 54.227 54.840 -0.002 0.000 0.845 109 L CB 1.300 43.348 42.059 -0.019 0.000 1.143 109 L HN 0.283 nan 8.230 nan 0.000 0.452 110 V N 4.934 124.853 119.914 0.008 0.000 2.443 110 V HA 0.421 4.541 4.120 0.001 0.000 0.293 110 V C -0.240 175.858 176.094 0.005 0.000 1.021 110 V CA -0.570 61.744 62.300 0.023 0.000 0.848 110 V CB 2.143 34.004 31.823 0.062 0.000 0.998 110 V HN 0.414 nan 8.190 nan 0.000 0.424 111 V N 3.711 123.592 119.914 -0.055 0.000 2.483 111 V HA 0.669 4.789 4.120 0.001 0.000 0.297 111 V C 0.375 176.208 176.094 -0.434 0.000 1.027 111 V CA -0.653 61.542 62.300 -0.175 0.000 0.855 111 V CB 1.980 33.704 31.823 -0.165 0.000 0.995 111 V HN 0.944 nan 8.190 nan 0.000 0.424 112 A N 4.382 126.829 122.820 -0.622 0.000 2.666 112 A HA 0.474 4.794 4.320 0.001 0.000 0.312 112 A C 1.280 178.571 177.584 -0.489 0.000 1.471 112 A CA 0.186 51.626 52.037 -0.995 0.000 1.134 112 A CB 0.330 18.829 19.000 -0.836 0.000 1.129 112 A HN 1.459 nan 8.150 nan 0.000 0.539 113 V N 1.270 120.935 119.914 -0.414 0.000 2.380 113 V HA -0.207 3.914 4.120 0.001 0.000 0.251 113 V C 1.771 177.713 176.094 -0.254 0.000 1.063 113 V CA 2.763 64.883 62.300 -0.300 0.000 1.055 113 V CB -0.989 30.648 31.823 -0.309 0.000 0.657 113 V HN 0.581 nan 8.190 nan 0.000 0.455 114 S N -0.202 115.371 115.700 -0.213 0.000 2.561 114 S HA 0.045 4.516 4.470 0.001 0.000 0.225 114 S C 1.571 176.064 174.600 -0.179 0.000 0.977 114 S CA 0.865 58.977 58.200 -0.148 0.000 0.926 114 S CB -0.312 62.877 63.200 -0.017 0.000 0.769 114 S HN 0.769 nan 8.310 nan 0.000 0.533 115 E N 1.035 121.118 120.200 -0.195 0.000 2.502 115 E HA -0.029 4.322 4.350 0.001 0.000 0.194 115 E C 1.550 178.042 176.600 -0.180 0.000 1.062 115 E CA 0.737 57.028 56.400 -0.182 0.000 0.867 115 E CB 0.008 29.620 29.700 -0.147 0.000 0.888 115 E HN 0.599 nan 8.360 nan 0.000 0.510 116 T N -1.831 112.617 114.554 -0.178 0.000 3.081 116 T HA 0.159 4.510 4.350 0.001 0.000 0.250 116 T C 0.804 175.368 174.700 -0.226 0.000 1.100 116 T CA -0.225 61.788 62.100 -0.144 0.000 1.038 116 T CB -0.060 68.758 68.868 -0.084 0.000 0.962 116 T HN -0.060 nan 8.240 nan 0.000 0.516 117 I N 3.092 123.462 120.570 -0.333 0.000 2.471 117 I HA 0.251 4.421 4.170 0.001 0.000 0.286 117 I C -2.236 173.603 176.117 -0.463 0.000 1.079 117 I CA -2.608 58.336 61.300 -0.594 0.000 1.398 117 I CB 0.786 38.517 38.000 -0.448 0.000 1.403 117 I HN -0.033 nan 8.210 nan 0.000 0.530 118 P HA -0.056 nan 4.420 nan 0.000 0.264 118 P C 1.005 178.160 177.300 -0.241 0.000 1.183 118 P CA 0.017 62.953 63.100 -0.274 0.000 0.763 118 P CB 0.577 32.151 31.700 -0.211 0.000 0.807 119 V N 2.768 122.566 119.914 -0.193 0.000 2.380 119 V HA -0.291 3.830 4.120 0.001 0.000 0.251 119 V C 2.246 178.285 176.094 -0.091 0.000 1.063 119 V CA 2.711 64.894 62.300 -0.196 0.000 1.055 119 V CB -1.397 30.380 31.823 -0.077 0.000 0.657 119 V HN 0.722 nan 8.190 nan 0.000 0.455 120 S N -0.113 115.559 115.700 -0.048 0.000 2.419 120 S HA -0.265 4.206 4.470 0.001 0.000 0.233 120 S C 1.733 176.335 174.600 0.003 0.000 1.016 120 S CA 1.419 59.619 58.200 -0.001 0.000 0.974 120 S CB -0.426 62.775 63.200 0.001 0.000 0.786 120 S HN 0.753 nan 8.310 nan 0.000 0.492 121 Q N 0.437 120.215 119.800 -0.038 0.000 2.425 121 Q HA 0.200 4.541 4.340 0.001 0.000 0.204 121 Q C 0.220 176.268 176.000 0.080 0.000 0.933 121 Q CA 0.044 55.849 55.803 0.004 0.000 0.939 121 Q CB 0.215 28.924 28.738 -0.049 0.000 1.044 121 Q HN 0.570 nan 8.270 nan 0.000 0.513 122 R N 0.733 121.249 120.500 0.026 0.000 2.490 122 R HA 0.343 4.684 4.340 0.001 0.000 0.278 122 R C -0.426 176.008 176.300 0.224 0.000 1.069 122 R CA -0.294 55.883 56.100 0.128 0.000 1.080 122 R CB 0.878 31.035 30.300 -0.238 0.000 1.030 122 R HN 0.035 nan 8.270 nan 0.000 0.491 123 L N 1.463 122.832 121.223 0.244 0.000 2.265 123 L HA 0.182 4.523 4.340 0.001 0.000 0.288 123 L C 0.392 177.398 176.870 0.226 0.000 1.058 123 L CA -0.208 54.666 54.840 0.056 0.000 0.809 123 L CB 1.533 43.404 42.059 -0.313 0.000 1.179 123 L HN 0.562 nan 8.230 nan 0.000 0.429 124 S N 4.577 120.387 115.700 0.183 0.000 2.499 124 S HA 0.504 4.975 4.470 0.001 0.000 0.279 124 S C -0.258 174.350 174.600 0.013 0.000 1.219 124 S CA -0.678 57.582 58.200 0.100 0.000 1.062 124 S CB 0.405 63.637 63.200 0.053 0.000 0.978 124 S HN 0.431 nan 8.310 nan 0.000 0.489 125 L N 5.081 126.290 121.223 -0.023 0.000 2.270 125 L HA 0.402 4.743 4.340 0.001 0.000 0.286 125 L C 0.626 177.473 176.870 -0.039 0.000 1.059 125 L CA -0.241 54.591 54.840 -0.013 0.000 0.839 125 L CB 0.125 42.193 42.059 0.015 0.000 1.221 125 L HN 0.865 nan 8.230 nan 0.000 0.431 126 E N 1.386 121.569 120.200 -0.029 0.000 2.660 126 E HA -0.277 4.073 4.350 0.001 0.000 0.260 126 E C -0.028 176.541 176.600 -0.051 0.000 1.122 126 E CA 0.699 57.080 56.400 -0.031 0.000 0.755 126 E CB -0.995 28.691 29.700 -0.022 0.000 1.345 126 E HN 0.834 nan 8.360 nan 0.000 0.421 127 E N -3.740 116.416 120.200 -0.073 0.000 2.722 127 E HA -0.306 4.044 4.350 0.001 0.000 0.265 127 E C 0.392 176.910 176.600 -0.137 0.000 1.081 127 E CA 1.016 57.355 56.400 -0.102 0.000 0.781 127 E CB -1.414 28.250 29.700 -0.060 0.000 1.372 127 E HN 0.602 nan 8.360 nan 0.000 0.423 128 A N -0.509 122.222 122.820 -0.148 0.000 2.600 128 A HA 0.345 4.666 4.320 0.001 0.000 0.252 128 A C 0.282 177.762 177.584 -0.173 0.000 1.200 128 A CA 0.041 51.995 52.037 -0.139 0.000 0.981 128 A CB 0.757 19.712 19.000 -0.076 0.000 1.207 128 A HN 0.095 nan 8.150 nan 0.000 0.577 129 E N -1.609 118.438 120.200 -0.255 0.000 2.398 129 E HA 0.339 4.689 4.350 0.001 0.000 0.280 129 E C -1.954 174.478 176.600 -0.280 0.000 1.122 129 E CA -0.491 55.775 56.400 -0.223 0.000 0.873 129 E CB 1.122 30.808 29.700 -0.022 0.000 1.294 129 E HN 0.121 nan 8.360 nan 0.000 0.435 130 F N 0.929 120.935 119.950 0.093 0.000 2.458 130 F HA 0.240 4.768 4.527 0.001 0.000 0.330 130 F C 0.668 176.553 175.800 0.141 0.000 1.082 130 F CA -0.708 57.356 58.000 0.106 0.000 0.995 130 F CB 0.896 39.959 39.000 0.105 0.000 1.170 130 F HN 0.157 nan 8.300 nan 0.000 0.478 131 D N 4.306 124.932 120.400 0.378 0.000 2.383 131 D HA 0.118 4.758 4.640 0.001 0.000 0.252 131 D C -1.689 174.822 176.300 0.351 0.000 1.166 131 D CA -1.841 52.359 54.000 0.333 0.000 0.879 131 D CB 1.538 42.486 40.800 0.246 0.000 1.164 131 D HN 0.200 nan 8.370 nan 0.000 0.462 132 P HA -0.011 nan 4.420 nan 0.000 0.245 132 P C -0.096 176.948 177.300 -0.426 0.000 1.203 132 P CA 0.310 63.364 63.100 -0.076 0.000 0.792 132 P CB 0.020 31.683 31.700 -0.062 0.000 0.997 133 H N 0.639 119.512 119.070 -0.328 0.000 3.262 133 H HA 0.058 4.615 4.556 0.001 0.000 0.270 133 H C 1.639 176.282 175.328 -1.142 0.000 1.431 133 H CA -0.266 55.075 56.048 -1.178 0.000 1.237 133 H CB -0.867 28.471 29.762 -0.706 0.000 1.443 133 H HN -0.037 nan 8.280 nan 0.000 0.609 134 V N -2.155 117.189 119.914 -0.950 0.000 2.867 134 V HA -0.204 3.917 4.120 0.001 0.000 0.260 134 V C 1.648 177.541 176.094 -0.334 0.000 1.099 134 V CA 0.925 62.719 62.300 -0.843 0.000 1.122 134 V CB -0.856 30.690 31.823 -0.462 0.000 0.708 134 V HN 0.740 nan 8.190 nan 0.000 0.490 135 W N -1.151 119.890 121.300 -0.431 0.000 2.611 135 W HA 0.245 4.906 4.660 0.001 0.000 0.251 135 W C 1.358 177.687 176.519 -0.317 0.000 1.265 135 W CA -0.220 56.624 57.345 -0.834 0.000 1.295 135 W CB -1.101 27.332 29.460 -1.711 0.000 1.129 135 W HN 0.162 nan 8.180 nan 0.000 0.630 136 F N 1.299 121.189 119.950 -0.101 0.000 2.732 136 F HA 0.143 4.670 4.527 0.001 0.000 0.303 136 F C 0.501 176.577 175.800 0.460 0.000 1.110 136 F CA -0.400 57.735 58.000 0.225 0.000 1.355 136 F CB -0.412 38.663 39.000 0.126 0.000 1.081 136 F HN -0.150 nan 8.300 nan 0.000 0.565 137 D N 0.090 120.771 120.400 0.467 0.000 2.446 137 D HA 0.180 4.820 4.640 0.001 0.000 0.251 137 D C 1.100 177.652 176.300 0.421 0.000 1.137 137 D CA 0.005 54.230 54.000 0.375 0.000 0.890 137 D CB 1.236 42.175 40.800 0.231 0.000 1.071 137 D HN -0.078 nan 8.370 nan 0.000 0.528 138 V N 4.351 124.586 119.914 0.535 0.000 2.380 138 V HA -0.236 3.885 4.120 0.001 0.000 0.251 138 V C 2.506 178.834 176.094 0.389 0.000 1.063 138 V CA 1.695 64.305 62.300 0.517 0.000 1.055 138 V CB -0.407 31.697 31.823 0.468 0.000 0.657 138 V HN 0.531 nan 8.190 nan 0.000 0.455 139 K N -0.565 120.009 120.400 0.290 0.000 2.097 139 K HA -0.148 4.172 4.320 0.001 0.000 0.205 139 K C 2.115 178.846 176.600 0.219 0.000 1.050 139 K CA 1.207 57.612 56.287 0.195 0.000 0.938 139 K CB -0.136 32.448 32.500 0.140 0.000 0.718 139 K HN 0.328 nan 8.250 nan 0.000 0.442 140 L N 0.713 122.097 121.223 0.267 0.000 2.093 140 L HA -0.144 4.196 4.340 0.001 0.000 0.208 140 L C 1.876 178.957 176.870 0.352 0.000 1.085 140 L CA 1.497 56.522 54.840 0.309 0.000 0.755 140 L CB -0.564 41.599 42.059 0.174 0.000 0.904 140 L HN 0.408 nan 8.230 nan 0.000 0.435 141 W N -0.052 121.315 121.300 0.112 0.000 2.421 141 W HA -0.239 4.422 4.660 0.001 0.000 0.270 141 W C 2.349 178.900 176.519 0.053 0.000 1.233 141 W CA 1.168 58.551 57.345 0.062 0.000 1.226 141 W CB -0.009 29.488 29.460 0.062 0.000 1.121 141 W HN 0.515 nan 8.180 nan 0.000 0.579 142 S N -0.579 115.167 115.700 0.077 0.000 2.442 142 S HA -0.283 4.187 4.470 0.001 0.000 0.236 142 S C 1.419 175.934 174.600 -0.142 0.000 1.007 142 S CA 1.150 59.305 58.200 -0.074 0.000 0.965 142 S CB -1.197 61.969 63.200 -0.057 0.000 0.773 142 S HN 0.362 nan 8.310 nan 0.000 0.504 143 Y N 2.453 122.677 120.300 -0.127 0.000 2.163 143 Y HA -0.040 4.510 4.550 0.001 0.000 0.288 143 Y C 3.145 178.884 175.900 -0.268 0.000 1.136 143 Y CA 1.501 59.514 58.100 -0.144 0.000 1.147 143 Y CB -0.646 37.743 38.460 -0.119 0.000 0.987 143 Y HN 0.272 nan 8.280 nan 0.000 0.509 144 S N -0.604 114.922 115.700 -0.289 0.000 2.368 144 S HA -0.164 4.306 4.470 0.001 0.000 0.225 144 S C 2.204 176.441 174.600 -0.606 0.000 1.030 144 S CA 1.369 59.213 58.200 -0.593 0.000 0.999 144 S CB -0.683 61.812 63.200 -1.175 0.000 0.844 144 S HN 0.202 nan 8.310 nan 0.000 0.459 145 V N 2.023 121.546 119.914 -0.651 0.000 2.407 145 V HA -0.178 3.942 4.120 0.001 0.000 0.248 145 V C 2.386 178.416 176.094 -0.106 0.000 1.055 145 V CA 1.764 63.874 62.300 -0.316 0.000 1.049 145 V CB -0.531 31.199 31.823 -0.155 0.000 0.662 145 V HN 0.432 nan 8.190 nan 0.000 0.455 146 K N 0.259 120.606 120.400 -0.089 0.000 2.097 146 K HA -0.149 4.171 4.320 0.001 0.000 0.206 146 K C 2.164 178.671 176.600 -0.154 0.000 1.049 146 K CA 1.436 57.652 56.287 -0.119 0.000 0.933 146 K CB -0.295 32.176 32.500 -0.048 0.000 0.717 146 K HN 0.437 nan 8.250 nan 0.000 0.442 147 A N 0.453 123.171 122.820 -0.169 0.000 1.930 147 A HA -0.087 4.233 4.320 0.001 0.000 0.217 147 A C 2.186 179.644 177.584 -0.211 0.000 1.175 147 A CA 1.420 53.346 52.037 -0.185 0.000 0.627 147 A CB -0.512 18.372 19.000 -0.193 0.000 0.815 147 A HN 0.160 nan 8.150 nan 0.000 0.443 148 V N -1.030 118.755 119.914 -0.215 0.000 2.295 148 V HA -0.286 3.835 4.120 0.001 0.000 0.246 148 V C 2.386 178.358 176.094 -0.204 0.000 1.049 148 V CA 2.172 64.351 62.300 -0.202 0.000 1.024 148 V CB -1.075 30.637 31.823 -0.184 0.000 0.648 148 V HN 0.755 nan 8.190 nan 0.000 0.447 149 Y N 1.662 121.763 120.300 -0.332 0.000 2.097 149 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 149 Y C 2.462 178.182 175.900 -0.300 0.000 1.152 149 Y CA 2.173 60.035 58.100 -0.397 0.000 1.136 149 Y CB -0.529 37.467 38.460 -0.773 0.000 0.975 149 Y HN 0.390 nan 8.280 nan 0.000 0.498 150 E N -0.370 119.434 120.200 -0.659 0.000 2.153 150 E HA -0.156 4.194 4.350 0.001 0.000 0.194 150 E C 2.287 178.667 176.600 -0.366 0.000 0.988 150 E CA 1.342 57.373 56.400 -0.615 0.000 0.811 150 E CB -0.169 29.308 29.700 -0.373 0.000 0.746 150 E HN 0.441 nan 8.360 nan 0.000 0.466 151 S N 0.977 116.512 115.700 -0.275 0.000 2.383 151 S HA -0.071 4.399 4.470 0.001 0.000 0.227 151 S C 2.011 176.512 174.600 -0.166 0.000 1.026 151 S CA 0.657 58.744 58.200 -0.189 0.000 0.981 151 S CB -0.099 63.001 63.200 -0.167 0.000 0.818 151 S HN 0.175 nan 8.310 nan 0.000 0.472 152 L N 0.665 121.757 121.223 -0.218 0.000 2.093 152 L HA -0.134 4.207 4.340 0.001 0.000 0.208 152 L C 2.397 179.297 176.870 0.050 0.000 1.085 152 L CA 0.769 55.500 54.840 -0.182 0.000 0.755 152 L CB -0.600 41.154 42.059 -0.507 0.000 0.904 152 L HN 0.405 nan 8.230 nan 0.000 0.435 153 C N -0.471 118.803 119.300 -0.043 0.000 2.435 153 C HA -0.089 4.371 4.460 0.001 0.000 0.279 153 C C 2.746 177.719 174.990 -0.029 0.000 1.321 153 C CA 0.313 59.341 59.018 0.017 0.000 1.752 153 C CB -0.632 26.983 27.740 -0.209 0.000 1.959 153 C HN 0.391 nan 8.230 nan 0.000 0.500 154 K N 0.615 120.972 120.400 -0.072 0.000 2.103 154 K HA -0.018 4.302 4.320 0.001 0.000 0.204 154 K C 1.847 178.435 176.600 -0.019 0.000 1.052 154 K CA 0.837 57.090 56.287 -0.055 0.000 0.945 154 K CB -0.735 31.722 32.500 -0.072 0.000 0.722 154 K HN 0.388 nan 8.250 nan 0.000 0.443 155 L N 0.420 121.644 121.223 0.002 0.000 2.056 155 L HA -0.026 4.314 4.340 0.001 0.000 0.207 155 L C 0.758 177.659 176.870 0.052 0.000 1.078 155 L CA 1.629 56.486 54.840 0.028 0.000 0.749 155 L CB 0.015 42.093 42.059 0.032 0.000 0.901 155 L HN 0.023 nan 8.230 nan 0.000 0.433 156 L N -0.006 121.277 121.223 0.100 0.000 2.488 156 L HA 0.265 4.606 4.340 0.001 0.000 0.250 156 L C -1.741 175.104 176.870 -0.040 0.000 1.280 156 L CA -1.187 53.680 54.840 0.045 0.000 0.929 156 L CB 1.096 43.209 42.059 0.090 0.000 1.200 156 L HN -0.045 nan 8.230 nan 0.000 0.495 157 P HA -0.140 nan 4.420 nan 0.000 0.218 157 P C 1.601 178.834 177.300 -0.112 0.000 1.148 157 P CA 1.007 64.066 63.100 -0.069 0.000 0.822 157 P CB 0.307 31.978 31.700 -0.048 0.000 0.784 158 G N -0.309 108.419 108.800 -0.119 0.000 2.509 158 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 158 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 158 G C 1.322 176.091 174.900 -0.218 0.000 1.124 158 G CA 0.465 45.485 45.100 -0.133 0.000 0.776 158 G HN 0.225 nan 8.290 nan 0.000 0.547 159 K N 0.436 120.608 120.400 -0.380 0.000 2.397 159 K HA 0.117 4.437 4.320 0.001 0.000 0.202 159 K C 1.995 178.155 176.600 -0.732 0.000 1.022 159 K CA 0.069 55.938 56.287 -0.697 0.000 1.141 159 K CB 0.169 31.908 32.500 -1.268 0.000 0.857 159 K HN 0.104 nan 8.250 nan 0.000 0.514 160 T N 1.326 115.678 114.554 -0.337 0.000 2.685 160 T HA -0.195 4.155 4.350 0.001 0.000 0.268 160 T C 1.887 176.596 174.700 0.016 0.000 1.034 160 T CA 1.308 63.352 62.100 -0.094 0.000 1.149 160 T CB 0.008 68.853 68.868 -0.037 0.000 0.860 160 T HN 0.285 nan 8.240 nan 0.000 0.449 161 R N 0.901 121.377 120.500 -0.040 0.000 2.062 161 R HA -0.117 4.223 4.340 0.001 0.000 0.231 161 R C 2.614 178.943 176.300 0.049 0.000 1.136 161 R CA 1.693 57.804 56.100 0.017 0.000 0.948 161 R CB -0.160 30.134 30.300 -0.012 0.000 0.845 161 R HN 0.605 nan 8.270 nan 0.000 0.430 162 E N -0.174 120.021 120.200 -0.009 0.000 2.106 162 E HA -0.183 4.167 4.350 0.001 0.000 0.192 162 E C 1.974 178.719 176.600 0.242 0.000 0.984 162 E CA 0.880 57.318 56.400 0.063 0.000 0.806 162 E CB -0.573 29.134 29.700 0.012 0.000 0.750 162 E HN 0.233 nan 8.360 nan 0.000 0.458 163 F N 2.602 122.617 119.950 0.107 0.000 2.126 163 F HA -0.094 4.433 4.527 0.001 0.000 0.299 163 F C 2.561 178.516 175.800 0.258 0.000 1.096 163 F CA 1.343 59.454 58.000 0.185 0.000 1.255 163 F CB -1.338 37.782 39.000 0.201 0.000 0.997 163 F HN 0.024 nan 8.300 nan 0.000 0.479 164 T N -0.594 114.232 114.554 0.455 0.000 2.777 164 T HA -0.233 4.117 4.350 0.001 0.000 0.266 164 T C 1.988 176.758 174.700 0.118 0.000 1.040 164 T CA 1.443 63.697 62.100 0.256 0.000 1.141 164 T CB -0.322 68.695 68.868 0.249 0.000 0.868 164 T HN 0.320 nan 8.240 nan 0.000 0.444 165 Q N 0.873 120.743 119.800 0.117 0.000 2.050 165 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 165 Q C 2.443 178.474 176.000 0.051 0.000 0.980 165 Q CA 1.282 57.121 55.803 0.061 0.000 0.840 165 Q CB -0.015 28.757 28.738 0.056 0.000 0.898 165 Q HN 0.469 nan 8.270 nan 0.000 0.424 166 R N -0.650 119.910 120.500 0.100 0.000 2.075 166 R HA -0.170 4.171 4.340 0.001 0.000 0.232 166 R C 2.330 178.674 176.300 0.074 0.000 1.126 166 R CA 1.471 57.620 56.100 0.082 0.000 0.963 166 R CB -0.566 29.794 30.300 0.101 0.000 0.858 166 R HN 0.377 nan 8.270 nan 0.000 0.435 167 Y N 2.199 122.464 120.300 -0.059 0.000 2.145 167 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 167 Y C 2.067 177.898 175.900 -0.114 0.000 1.145 167 Y CA 1.559 59.571 58.100 -0.147 0.000 1.148 167 Y CB -0.268 37.858 38.460 -0.557 0.000 0.981 167 Y HN 0.023 nan 8.280 nan 0.000 0.507 168 Q N -0.074 119.486 119.800 -0.400 0.000 2.124 168 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 168 Q C 2.511 178.361 176.000 -0.250 0.000 0.977 168 Q CA 1.417 56.968 55.803 -0.419 0.000 0.850 168 Q CB -0.343 28.272 28.738 -0.205 0.000 0.901 168 Q HN 0.625 nan 8.270 nan 0.000 0.429 169 A N 0.170 122.921 122.820 -0.114 0.000 1.873 169 A HA -0.211 4.109 4.320 0.001 0.000 0.215 169 A C 1.890 179.476 177.584 0.003 0.000 1.186 169 A CA 1.231 53.245 52.037 -0.039 0.000 0.616 169 A CB -0.840 18.166 19.000 0.009 0.000 0.823 169 A HN 0.465 nan 8.150 nan 0.000 0.442 170 Y N 0.417 120.641 120.300 -0.127 0.000 2.181 170 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 170 Y C 2.516 178.348 175.900 -0.113 0.000 1.146 170 Y CA 2.256 60.308 58.100 -0.081 0.000 1.164 170 Y CB -0.493 37.944 38.460 -0.039 0.000 0.982 170 Y HN 0.411 nan 8.280 nan 0.000 0.515 171 Q N 0.419 120.058 119.800 -0.269 0.000 2.170 171 Q HA -0.192 4.148 4.340 0.001 0.000 0.203 171 Q C 2.073 177.938 176.000 -0.225 0.000 0.976 171 Q CA 1.903 57.495 55.803 -0.352 0.000 0.858 171 Q CB -0.262 28.136 28.738 -0.567 0.000 0.907 171 Q HN 0.643 nan 8.270 nan 0.000 0.433 172 Q N -0.701 118.995 119.800 -0.174 0.000 2.119 172 Q HA -0.161 4.179 4.340 0.001 0.000 0.201 172 Q C 2.166 178.120 176.000 -0.076 0.000 0.972 172 Q CA 1.364 57.104 55.803 -0.104 0.000 0.847 172 Q CB -0.017 28.674 28.738 -0.078 0.000 0.903 172 Q HN 0.521 nan 8.270 nan 0.000 0.433 173 Q N 0.259 120.008 119.800 -0.084 0.000 2.084 173 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 173 Q C 2.176 178.133 176.000 -0.071 0.000 0.978 173 Q CA 1.006 56.771 55.803 -0.063 0.000 0.844 173 Q CB -0.044 28.669 28.738 -0.041 0.000 0.898 173 Q HN 0.417 nan 8.270 nan 0.000 0.426 174 L N 0.698 121.842 121.223 -0.132 0.000 2.083 174 L HA -0.210 4.131 4.340 0.001 0.000 0.209 174 L C 1.806 178.695 176.870 0.031 0.000 1.083 174 L CA 0.884 55.703 54.840 -0.034 0.000 0.752 174 L CB -0.559 41.461 42.059 -0.066 0.000 0.899 174 L HN 0.203 nan 8.230 nan 0.000 0.433 175 D N 0.546 120.941 120.400 -0.008 0.000 2.097 175 D HA -0.165 4.475 4.640 0.001 0.000 0.195 175 D C 2.189 178.518 176.300 0.047 0.000 0.989 175 D CA 1.250 55.263 54.000 0.021 0.000 0.827 175 D CB -0.057 40.736 40.800 -0.012 0.000 0.966 175 D HN 0.283 nan 8.370 nan 0.000 0.456 176 K N 0.047 120.463 120.400 0.027 0.000 2.097 176 K HA -0.105 4.216 4.320 0.001 0.000 0.206 176 K C 2.066 178.715 176.600 0.081 0.000 1.049 176 K CA 0.339 56.652 56.287 0.043 0.000 0.933 176 K CB -0.150 32.356 32.500 0.010 0.000 0.717 176 K HN 0.037 nan 8.250 nan 0.000 0.442 177 L N 1.846 123.109 121.223 0.066 0.000 2.017 177 L HA -0.196 4.145 4.340 0.001 0.000 0.208 177 L C 1.832 178.800 176.870 0.162 0.000 1.073 177 L CA 1.983 56.880 54.840 0.095 0.000 0.745 177 L CB -0.568 41.522 42.059 0.052 0.000 0.894 177 L HN 0.116 nan 8.230 nan 0.000 0.432 178 D N -0.597 119.905 120.400 0.172 0.000 2.104 178 D HA -0.215 4.425 4.640 0.001 0.000 0.194 178 D C 2.128 178.545 176.300 0.194 0.000 0.994 178 D CA 1.627 55.765 54.000 0.231 0.000 0.830 178 D CB -0.098 40.844 40.800 0.238 0.000 0.959 178 D HN 0.457 nan 8.370 nan 0.000 0.452 179 A N -0.839 122.073 122.820 0.153 0.000 1.902 179 A HA -0.183 4.137 4.320 0.001 0.000 0.217 179 A C 2.249 179.901 177.584 0.113 0.000 1.181 179 A CA 1.651 53.761 52.037 0.122 0.000 0.623 179 A CB -1.305 17.755 19.000 0.099 0.000 0.818 179 A HN 0.550 nan 8.150 nan 0.000 0.443 180 Y N 0.645 120.951 120.300 0.010 0.000 2.145 180 Y HA -0.176 4.374 4.550 0.001 0.000 0.286 180 Y C 2.331 178.204 175.900 -0.045 0.000 1.145 180 Y CA 2.004 60.097 58.100 -0.012 0.000 1.148 180 Y CB -0.405 38.047 38.460 -0.015 0.000 0.981 180 Y HN 0.056 nan 8.280 nan 0.000 0.507 181 V N 0.977 120.843 119.914 -0.080 0.000 2.392 181 V HA -0.317 3.803 4.120 0.001 0.000 0.249 181 V C 2.515 178.397 176.094 -0.353 0.000 1.059 181 V CA 2.329 64.435 62.300 -0.323 0.000 1.051 181 V CB -0.769 30.733 31.823 -0.536 0.000 0.658 181 V HN 0.360 nan 8.190 nan 0.000 0.455 182 R N -0.212 120.197 120.500 -0.152 0.000 2.092 182 R HA -0.114 4.226 4.340 0.001 0.000 0.231 182 R C 2.557 178.831 176.300 -0.043 0.000 1.119 182 R CA 1.357 57.475 56.100 0.030 0.000 0.970 182 R CB -0.135 30.268 30.300 0.172 0.000 0.864 182 R HN 0.431 nan 8.270 nan 0.000 0.440 183 R N 0.070 120.508 120.500 -0.103 0.000 2.066 183 R HA -0.054 4.287 4.340 0.001 0.000 0.232 183 R C 2.239 178.439 176.300 -0.167 0.000 1.131 183 R CA 1.073 57.103 56.100 -0.116 0.000 0.955 183 R CB -0.134 30.096 30.300 -0.117 0.000 0.851 183 R HN 0.052 nan 8.270 nan 0.000 0.432 184 K N 0.560 120.778 120.400 -0.302 0.000 2.103 184 K HA -0.089 4.232 4.320 0.001 0.000 0.207 184 K C 2.025 178.559 176.600 -0.109 0.000 1.048 184 K CA 1.425 57.551 56.287 -0.269 0.000 0.930 184 K CB -0.247 31.992 32.500 -0.435 0.000 0.716 184 K HN 0.152 nan 8.250 nan 0.000 0.444 185 A N 1.286 124.066 122.820 -0.067 0.000 1.873 185 A HA -0.162 4.158 4.320 0.001 0.000 0.215 185 A C 2.037 179.578 177.584 -0.072 0.000 1.186 185 A CA 1.187 53.240 52.037 0.027 0.000 0.616 185 A CB -0.313 18.753 19.000 0.110 0.000 0.823 185 A HN 0.234 nan 8.150 nan 0.000 0.442 186 Q N 0.356 120.117 119.800 -0.066 0.000 2.364 186 Q HA -0.105 4.235 4.340 0.001 0.000 0.207 186 Q C 2.258 178.217 176.000 -0.069 0.000 0.970 186 Q CA 1.497 57.258 55.803 -0.070 0.000 0.888 186 Q CB -0.538 28.172 28.738 -0.047 0.000 0.951 186 Q HN 0.826 nan 8.270 nan 0.000 0.469 187 S N -0.790 114.870 115.700 -0.067 0.000 2.522 187 S HA -0.001 4.470 4.470 0.001 0.000 0.227 187 S C 0.751 175.321 174.600 -0.049 0.000 0.986 187 S CA -0.240 57.927 58.200 -0.055 0.000 0.929 187 S CB -0.002 63.164 63.200 -0.057 0.000 0.769 187 S HN 0.164 nan 8.310 nan 0.000 0.529 188 L N 2.514 123.700 121.223 -0.062 0.000 2.307 188 L HA 0.608 4.949 4.340 0.001 0.000 0.282 188 L C -2.759 174.056 176.870 -0.091 0.000 1.051 188 L CA -2.351 52.452 54.840 -0.062 0.000 0.804 188 L CB 0.875 42.901 42.059 -0.055 0.000 1.197 188 L HN -0.107 nan 8.230 nan 0.000 0.431 189 P HA 0.069 nan 4.420 nan 0.000 0.265 189 P C 0.033 177.270 177.300 -0.106 0.000 1.193 189 P CA 0.252 63.308 63.100 -0.073 0.000 0.765 189 P CB 0.786 32.455 31.700 -0.051 0.000 0.823 190 A N 4.009 126.764 122.820 -0.108 0.000 1.927 190 A HA -0.282 4.039 4.320 0.001 0.000 0.220 190 A C 1.821 179.335 177.584 -0.117 0.000 1.185 190 A CA 1.964 53.923 52.037 -0.130 0.000 0.639 190 A CB -1.075 17.867 19.000 -0.097 0.000 0.820 190 A HN 0.564 nan 8.150 nan 0.000 0.451 191 E N -0.547 119.604 120.200 -0.082 0.000 2.204 191 E HA -0.101 4.249 4.350 0.001 0.000 0.195 191 E C 2.035 178.601 176.600 -0.058 0.000 0.990 191 E CA 0.982 57.343 56.400 -0.064 0.000 0.821 191 E CB -0.139 29.529 29.700 -0.053 0.000 0.750 191 E HN 0.601 nan 8.360 nan 0.000 0.477 192 R N 0.262 120.724 120.500 -0.063 0.000 2.310 192 R HA 0.172 4.513 4.340 0.001 0.000 0.202 192 R C 0.428 176.713 176.300 -0.025 0.000 0.933 192 R CA 0.007 56.089 56.100 -0.030 0.000 1.054 192 R CB 0.244 30.534 30.300 -0.017 0.000 0.985 192 R HN -0.031 nan 8.270 nan 0.000 0.489 193 R N 1.460 121.873 120.500 -0.145 0.000 4.792 193 R HA 0.125 4.466 4.340 0.001 0.000 0.205 193 R C -0.775 175.540 176.300 0.025 0.000 1.875 193 R CA 0.076 55.980 56.100 -0.328 0.000 1.588 193 R CB 0.245 30.056 30.300 -0.816 0.000 1.401 193 R HN -0.118 nan 8.270 nan 0.000 0.834 194 V N 2.548 122.583 119.914 0.202 0.000 2.376 194 V HA 0.212 4.333 4.120 0.001 0.000 0.287 194 V C -0.681 175.608 176.094 0.326 0.000 1.015 194 V CA -0.922 61.539 62.300 0.268 0.000 0.834 194 V CB 1.668 33.608 31.823 0.194 0.000 1.001 194 V HN 0.258 nan 8.190 nan 0.000 0.428 195 L N 7.287 128.699 121.223 0.314 0.000 2.276 195 L HA 0.674 5.015 4.340 0.001 0.000 0.286 195 L C -0.510 176.418 176.870 0.097 0.000 1.024 195 L CA 0.084 55.016 54.840 0.153 0.000 0.826 195 L CB 1.495 43.491 42.059 -0.105 0.000 1.211 195 L HN 0.430 nan 8.230 nan 0.000 0.422 196 V N 4.567 124.581 119.914 0.168 0.000 2.417 196 V HA 0.730 4.850 4.120 0.001 0.000 0.291 196 V C 0.350 176.524 176.094 0.134 0.000 1.024 196 V CA -0.071 62.303 62.300 0.122 0.000 0.861 196 V CB 1.520 33.437 31.823 0.157 0.000 0.985 196 V HN 0.919 nan 8.190 nan 0.000 0.436 197 T N 1.515 116.112 114.554 0.071 0.000 2.742 197 T HA 0.702 5.052 4.350 0.001 0.000 0.282 197 T C 1.170 175.949 174.700 0.132 0.000 1.025 197 T CA 0.016 62.175 62.100 0.099 0.000 1.020 197 T CB 1.879 70.769 68.868 0.036 0.000 1.317 197 T HN 0.587 nan 8.240 nan 0.000 0.538 198 A N 0.372 123.302 122.820 0.183 0.000 1.940 198 A HA 0.095 4.416 4.320 0.001 0.000 0.219 198 A C 1.183 178.922 177.584 0.258 0.000 1.176 198 A CA 1.755 53.917 52.037 0.208 0.000 0.631 198 A CB -1.186 17.958 19.000 0.241 0.000 0.814 198 A HN 1.171 nan 8.150 nan 0.000 0.446 199 H N -2.628 116.511 119.070 0.116 0.000 3.008 199 H HA 0.393 4.950 4.556 0.001 0.000 0.354 199 H C -1.926 173.439 175.328 0.060 0.000 1.252 199 H CA -0.920 55.171 56.048 0.071 0.000 1.117 199 H CB 0.372 30.168 29.762 0.057 0.000 1.857 199 H HN -0.010 nan 8.280 nan 0.000 0.547 200 D N 1.324 121.655 120.400 -0.115 0.000 2.671 200 D HA 0.272 4.913 4.640 0.001 0.000 0.228 200 D C 0.668 176.693 176.300 -0.459 0.000 1.102 200 D CA 0.407 54.302 54.000 -0.174 0.000 1.044 200 D CB -0.583 40.191 40.800 -0.043 0.000 1.113 200 D HN 0.598 nan 8.370 nan 0.000 0.480 201 A N 1.528 123.869 122.820 -0.799 0.000 2.348 201 A HA 0.131 4.451 4.320 0.001 0.000 0.224 201 A C 0.680 177.686 177.584 -0.962 0.000 1.227 201 A CA -0.228 51.000 52.037 -1.350 0.000 0.885 201 A CB -0.039 18.092 19.000 -1.448 0.000 0.933 201 A HN 0.322 nan 8.150 nan 0.000 0.506 202 F N -0.537 119.258 119.950 -0.258 0.000 2.772 202 F HA 0.297 4.825 4.527 0.001 0.000 0.302 202 F C 1.926 177.761 175.800 0.059 0.000 1.136 202 F CA -0.066 57.879 58.000 -0.092 0.000 1.322 202 F CB 0.095 38.920 39.000 -0.292 0.000 0.967 202 F HN 0.201 nan 8.300 nan 0.000 0.513 203 G N -0.276 108.572 108.800 0.080 0.000 2.422 203 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 203 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 203 G C 1.328 176.200 174.900 -0.046 0.000 1.146 203 G CA 0.943 46.033 45.100 -0.017 0.000 0.769 203 G HN 0.366 nan 8.290 nan 0.000 0.547 204 Y N -0.958 119.420 120.300 0.130 0.000 2.337 204 Y HA 0.143 4.693 4.550 0.001 0.000 0.293 204 Y C 2.272 178.281 175.900 0.181 0.000 1.123 204 Y CA 0.500 58.673 58.100 0.121 0.000 1.201 204 Y CB -0.363 38.151 38.460 0.089 0.000 1.011 204 Y HN 0.213 nan 8.280 nan 0.000 0.545 205 F N 0.029 120.156 119.950 0.295 0.000 2.134 205 F HA -0.224 4.303 4.527 0.001 0.000 0.299 205 F C 2.691 178.633 175.800 0.236 0.000 1.097 205 F CA 1.519 59.714 58.000 0.324 0.000 1.264 205 F CB -0.671 38.498 39.000 0.281 0.000 1.001 205 F HN 0.001 nan 8.300 nan 0.000 0.479 206 S N 0.260 116.141 115.700 0.302 0.000 2.353 206 S HA -0.299 4.172 4.470 0.001 0.000 0.222 206 S C 2.414 177.049 174.600 0.059 0.000 1.035 206 S CA 1.766 60.087 58.200 0.201 0.000 1.025 206 S CB -0.585 62.719 63.200 0.174 0.000 0.902 206 S HN 0.545 nan 8.310 nan 0.000 0.440 207 R N 0.262 120.768 120.500 0.010 0.000 2.075 207 R HA 0.031 4.371 4.340 0.001 0.000 0.232 207 R C 2.405 178.629 176.300 -0.126 0.000 1.126 207 R CA 1.327 57.401 56.100 -0.042 0.000 0.963 207 R CB -0.641 29.638 30.300 -0.036 0.000 0.858 207 R HN 0.499 nan 8.270 nan 0.000 0.435 208 A N -0.415 122.250 122.820 -0.258 0.000 1.929 208 A HA -0.086 4.234 4.320 0.001 0.000 0.216 208 A C 0.917 178.039 177.584 -0.770 0.000 1.176 208 A CA 0.860 52.546 52.037 -0.584 0.000 0.628 208 A CB -0.142 18.323 19.000 -0.892 0.000 0.816 208 A HN 0.481 nan 8.150 nan 0.000 0.444 209 Y N -1.157 119.059 120.300 -0.139 0.000 2.557 209 Y HA 0.435 4.985 4.550 0.001 0.000 0.247 209 Y C 1.427 177.279 175.900 -0.079 0.000 1.164 209 Y CA -0.574 57.433 58.100 -0.156 0.000 1.218 209 Y CB -0.088 38.143 38.460 -0.381 0.000 1.210 209 Y HN 0.371 nan 8.280 nan 0.000 0.529 210 G N 0.399 109.204 108.800 0.009 0.000 2.256 210 G HA2 -0.287 3.674 3.960 0.001 0.000 0.272 210 G HA3 -0.287 3.674 3.960 0.001 0.000 0.272 210 G C -0.499 174.328 174.900 -0.121 0.000 1.076 210 G CA -0.309 44.760 45.100 -0.053 0.000 0.882 210 G HN 0.201 nan 8.290 nan 0.000 0.497 211 F N -0.313 119.617 119.950 -0.034 0.000 2.507 211 F HA 0.618 5.145 4.527 0.001 0.000 0.327 211 F C 0.584 176.418 175.800 0.057 0.000 1.068 211 F CA -0.971 57.049 58.000 0.033 0.000 0.965 211 F CB 1.732 40.798 39.000 0.110 0.000 1.192 211 F HN 0.111 nan 8.300 nan 0.000 0.476 212 E N 2.173 122.533 120.200 0.267 0.000 2.156 212 E HA 0.551 4.902 4.350 0.001 0.000 0.279 212 E C -1.439 175.298 176.600 0.228 0.000 0.965 212 E CA -0.632 55.888 56.400 0.200 0.000 0.789 212 E CB 1.338 31.149 29.700 0.185 0.000 1.098 212 E HN 0.490 nan 8.360 nan 0.000 0.397 213 V N 1.429 121.432 119.914 0.148 0.000 2.769 213 V HA 0.720 4.840 4.120 0.001 0.000 0.312 213 V C -0.870 175.216 176.094 -0.014 0.000 1.061 213 V CA -0.865 61.492 62.300 0.095 0.000 0.931 213 V CB 1.990 33.887 31.823 0.124 0.000 1.010 213 V HN 0.517 nan 8.190 nan 0.000 0.433 214 K N 1.987 122.355 120.400 -0.054 0.000 2.527 214 K HA 0.721 5.042 4.320 0.001 0.000 0.260 214 K C -0.472 176.093 176.600 -0.058 0.000 0.937 214 K CA -0.176 56.025 56.287 -0.143 0.000 0.826 214 K CB 2.666 34.934 32.500 -0.387 0.000 1.359 214 K HN 1.236 nan 8.250 nan 0.000 0.434 215 G N 0.915 109.690 108.800 -0.042 0.000 2.524 215 G HA2 0.401 4.362 3.960 0.001 0.000 0.310 215 G HA3 0.401 4.362 3.960 0.001 0.000 0.310 215 G C 0.274 175.189 174.900 0.025 0.000 1.279 215 G CA -0.580 44.530 45.100 0.017 0.000 0.974 215 G HN 0.431 nan 8.290 nan 0.000 0.484 216 L N 0.604 121.863 121.223 0.060 0.000 2.005 216 L HA 0.148 4.488 4.340 0.001 0.000 0.207 216 L C 1.522 178.431 176.870 0.065 0.000 1.072 216 L CA 1.783 56.656 54.840 0.055 0.000 0.744 216 L CB -0.719 41.381 42.059 0.069 0.000 0.895 216 L HN 0.619 nan 8.230 nan 0.000 0.433 217 Q N -0.930 118.932 119.800 0.103 0.000 2.249 217 Q HA 0.393 4.733 4.340 0.001 0.000 0.226 217 Q C 0.305 176.369 176.000 0.107 0.000 0.983 217 Q CA -0.025 55.836 55.803 0.097 0.000 0.930 217 Q CB 0.731 29.528 28.738 0.098 0.000 1.193 217 Q HN 0.451 nan 8.270 nan 0.000 0.508 218 G N -0.549 108.299 108.800 0.080 0.000 2.485 218 G HA2 0.111 4.071 3.960 0.001 0.000 0.260 218 G HA3 0.111 4.071 3.960 0.001 0.000 0.260 218 G C 0.861 175.832 174.900 0.119 0.000 1.459 218 G CA -0.429 44.715 45.100 0.073 0.000 1.060 218 G HN 0.443 nan 8.290 nan 0.000 0.546 219 V N -0.273 119.705 119.914 0.107 0.000 2.407 219 V HA -0.021 4.099 4.120 0.001 0.000 0.248 219 V C 1.683 177.882 176.094 0.175 0.000 1.055 219 V CA 1.986 64.402 62.300 0.193 0.000 1.049 219 V CB -0.137 31.804 31.823 0.197 0.000 0.662 219 V HN 0.505 nan 8.190 nan 0.000 0.455 220 S N -0.500 115.179 115.700 -0.035 0.000 2.549 220 S HA 0.309 4.780 4.470 0.001 0.000 0.297 220 S C 0.997 175.441 174.600 -0.260 0.000 1.115 220 S CA 0.045 58.011 58.200 -0.390 0.000 1.059 220 S CB 1.725 64.850 63.200 -0.125 0.000 1.046 220 S HN 0.536 nan 8.310 nan 0.000 0.506 221 T N 1.512 115.844 114.554 -0.370 0.000 3.122 221 T HA 0.290 4.640 4.350 0.001 0.000 0.250 221 T C 1.681 176.353 174.700 -0.046 0.000 1.067 221 T CA 0.326 62.333 62.100 -0.156 0.000 0.966 221 T CB -0.146 68.623 68.868 -0.165 0.000 1.002 221 T HN 0.659 nan 8.240 nan 0.000 0.542 222 A N 1.529 124.333 122.820 -0.025 0.000 1.986 222 A HA 0.100 4.420 4.320 0.001 0.000 0.220 222 A C 1.381 178.977 177.584 0.019 0.000 1.171 222 A CA 0.822 52.871 52.037 0.020 0.000 0.640 222 A CB -0.371 18.654 19.000 0.040 0.000 0.811 222 A HN 0.517 nan 8.150 nan 0.000 0.451 223 S N -0.987 114.722 115.700 0.014 0.000 2.542 223 S HA 0.445 4.916 4.470 0.001 0.000 0.293 223 S C -0.397 174.215 174.600 0.021 0.000 1.089 223 S CA -0.714 57.498 58.200 0.020 0.000 0.961 223 S CB 1.579 64.794 63.200 0.024 0.000 1.062 223 S HN 0.609 nan 8.310 nan 0.000 0.483 224 E N 1.243 121.458 120.200 0.025 0.000 2.371 224 E HA 0.622 4.973 4.350 0.001 0.000 0.257 224 E C -0.168 176.454 176.600 0.037 0.000 1.134 224 E CA -0.934 55.484 56.400 0.030 0.000 0.919 224 E CB 0.540 30.258 29.700 0.030 0.000 1.025 224 E HN 0.538 nan 8.360 nan 0.000 0.438 225 A N 1.712 124.558 122.820 0.043 0.000 2.401 225 A HA 0.294 4.614 4.320 0.001 0.000 0.259 225 A C 0.348 177.962 177.584 0.050 0.000 1.103 225 A CA -0.208 51.858 52.037 0.048 0.000 0.789 225 A CB 0.222 19.251 19.000 0.048 0.000 1.035 225 A HN 0.698 nan 8.150 nan 0.000 0.491 226 S N 1.619 117.357 115.700 0.063 0.000 2.624 226 S HA 0.467 4.937 4.470 0.001 0.000 0.263 226 S C 1.348 175.993 174.600 0.076 0.000 1.287 226 S CA -0.112 58.130 58.200 0.069 0.000 0.990 226 S CB 1.003 64.252 63.200 0.083 0.000 0.950 226 S HN 1.606 nan 8.310 nan 0.000 0.561 227 A N 0.394 123.259 122.820 0.074 0.000 1.940 227 A HA -0.171 4.149 4.320 0.001 0.000 0.219 227 A C 2.180 179.809 177.584 0.075 0.000 1.176 227 A CA 1.801 53.876 52.037 0.064 0.000 0.631 227 A CB -1.490 17.544 19.000 0.058 0.000 0.814 227 A HN 1.046 nan 8.150 nan 0.000 0.446 228 H N 0.102 119.183 119.070 0.018 0.000 2.293 228 H HA -0.140 4.417 4.556 0.001 0.000 0.300 228 H C 1.384 176.724 175.328 0.020 0.000 1.082 228 H CA 1.889 57.948 56.048 0.018 0.000 1.308 228 H CB -0.187 29.585 29.762 0.016 0.000 1.375 228 H HN 0.393 nan 8.280 nan 0.000 0.495 229 D N 0.646 121.105 120.400 0.099 0.000 2.133 229 D HA -0.204 4.436 4.640 0.001 0.000 0.195 229 D C 2.418 178.701 176.300 -0.029 0.000 0.997 229 D CA 1.211 55.234 54.000 0.039 0.000 0.840 229 D CB -0.443 40.403 40.800 0.075 0.000 0.947 229 D HN 0.438 nan 8.370 nan 0.000 0.452 230 M N 0.162 119.757 119.600 -0.008 0.000 2.175 230 M HA -0.173 4.308 4.480 0.001 0.000 0.264 230 M C 1.816 178.100 176.300 -0.027 0.000 1.063 230 M CA 1.203 56.500 55.300 -0.005 0.000 1.119 230 M CB 0.200 32.809 32.600 0.015 0.000 1.377 230 M HN -0.179 nan 8.290 nan 0.000 0.415 231 Q N 0.482 120.242 119.800 -0.066 0.000 2.119 231 Q HA -0.137 4.203 4.340 0.001 0.000 0.201 231 Q C 1.840 177.786 176.000 -0.089 0.000 0.972 231 Q CA 1.411 57.171 55.803 -0.071 0.000 0.847 231 Q CB -0.449 28.239 28.738 -0.083 0.000 0.903 231 Q HN 0.632 nan 8.270 nan 0.000 0.433 232 E N 0.225 120.321 120.200 -0.173 0.000 2.077 232 E HA -0.160 4.191 4.350 0.001 0.000 0.193 232 E C 1.981 178.577 176.600 -0.006 0.000 0.989 232 E CA 0.675 57.000 56.400 -0.125 0.000 0.800 232 E CB -0.067 29.514 29.700 -0.198 0.000 0.746 232 E HN 0.143 nan 8.360 nan 0.000 0.452 233 L N 0.758 121.976 121.223 -0.009 0.000 2.156 233 L HA 0.007 4.348 4.340 0.001 0.000 0.208 233 L C 2.164 179.108 176.870 0.122 0.000 1.095 233 L CA 1.516 56.382 54.840 0.043 0.000 0.770 233 L CB -0.498 41.558 42.059 -0.004 0.000 0.914 233 L HN -0.026 nan 8.230 nan 0.000 0.439 234 A N -0.484 122.376 122.820 0.067 0.000 1.898 234 A HA -0.072 4.249 4.320 0.001 0.000 0.216 234 A C 2.449 180.076 177.584 0.071 0.000 1.181 234 A CA 1.625 53.703 52.037 0.068 0.000 0.620 234 A CB -1.047 17.974 19.000 0.035 0.000 0.819 234 A HN 0.511 nan 8.150 nan 0.000 0.442 235 A N -0.992 121.862 122.820 0.057 0.000 1.877 235 A HA -0.058 4.262 4.320 0.001 0.000 0.216 235 A C 2.068 179.690 177.584 0.063 0.000 1.186 235 A CA 1.612 53.674 52.037 0.040 0.000 0.620 235 A CB -0.786 18.229 19.000 0.026 0.000 0.822 235 A HN 0.735 nan 8.150 nan 0.000 0.443 236 F N 0.813 120.742 119.950 -0.035 0.000 2.095 236 F HA -0.200 4.327 4.527 0.001 0.000 0.298 236 F C 1.934 177.707 175.800 -0.044 0.000 1.104 236 F CA 2.007 59.987 58.000 -0.033 0.000 1.232 236 F CB -0.235 38.755 39.000 -0.017 0.000 0.987 236 F HN 0.193 nan 8.300 nan 0.000 0.475 237 I N 0.266 120.927 120.570 0.153 0.000 2.226 237 I HA -0.281 3.889 4.170 0.001 0.000 0.245 237 I C 2.694 178.712 176.117 -0.166 0.000 1.100 237 I CA 1.177 62.493 61.300 0.028 0.000 1.374 237 I CB -0.979 37.109 38.000 0.147 0.000 1.057 237 I HN 0.272 nan 8.210 nan 0.000 0.413 238 A N 0.280 123.028 122.820 -0.120 0.000 1.873 238 A HA -0.220 4.101 4.320 0.001 0.000 0.215 238 A C 2.264 179.656 177.584 -0.320 0.000 1.186 238 A CA 1.391 53.301 52.037 -0.213 0.000 0.616 238 A CB -0.592 18.386 19.000 -0.036 0.000 0.823 238 A HN 0.429 nan 8.150 nan 0.000 0.442 239 Q N -0.853 118.809 119.800 -0.230 0.000 2.119 239 Q HA -0.072 4.268 4.340 0.001 0.000 0.201 239 Q C 1.887 177.709 176.000 -0.297 0.000 0.972 239 Q CA 1.048 56.718 55.803 -0.221 0.000 0.847 239 Q CB -0.062 28.581 28.738 -0.158 0.000 0.903 239 Q HN 0.383 nan 8.270 nan 0.000 0.433 240 R N 0.554 120.804 120.500 -0.415 0.000 2.299 240 R HA 0.049 4.390 4.340 0.001 0.000 0.197 240 R C 0.017 176.107 176.300 -0.350 0.000 0.971 240 R CA 0.204 56.051 56.100 -0.421 0.000 1.030 240 R CB 0.261 30.170 30.300 -0.653 0.000 0.932 240 R HN 0.085 nan 8.270 nan 0.000 0.477 241 K N 0.938 121.049 120.400 -0.482 0.000 3.077 241 K HA -0.165 4.156 4.320 0.001 0.000 0.264 241 K C -0.240 176.220 176.600 -0.233 0.000 1.008 241 K CA 0.548 56.470 56.287 -0.607 0.000 0.740 241 K CB -2.271 30.056 32.500 -0.288 0.000 1.273 241 K HN 0.303 nan 8.250 nan 0.000 0.477 242 L N 1.294 122.428 121.223 -0.149 0.000 2.453 242 L HA 0.022 4.363 4.340 0.001 0.000 0.272 242 L C -0.087 176.879 176.870 0.159 0.000 1.182 242 L CA -1.254 53.603 54.840 0.027 0.000 0.858 242 L CB 0.018 42.099 42.059 0.037 0.000 1.120 242 L HN -0.016 nan 8.230 nan 0.000 0.474 243 P HA -0.033 nan 4.420 nan 0.000 0.218 243 P C 0.105 177.377 177.300 -0.047 0.000 1.152 243 P CA 0.914 64.029 63.100 0.026 0.000 0.826 243 P CB 0.481 32.184 31.700 0.006 0.000 0.790 244 A N -0.456 122.311 122.820 -0.088 0.000 2.587 244 A HA 0.723 5.043 4.320 0.001 0.000 0.293 244 A C -0.695 176.694 177.584 -0.324 0.000 1.087 244 A CA -0.802 51.078 52.037 -0.261 0.000 0.692 244 A CB 1.038 19.783 19.000 -0.426 0.000 1.291 244 A HN 0.103 nan 8.150 nan 0.000 0.407 245 I N -2.526 117.773 120.570 -0.452 0.000 3.042 245 I HA 0.940 5.111 4.170 0.001 0.000 0.310 245 I C -1.517 174.250 176.117 -0.583 0.000 1.117 245 I CA -1.047 60.066 61.300 -0.311 0.000 1.003 245 I CB 2.124 40.082 38.000 -0.070 0.000 1.228 245 I HN 0.443 nan 8.210 nan 0.000 0.443 246 F N 2.815 122.712 119.950 -0.088 0.000 2.563 246 F HA 0.668 5.195 4.527 0.001 0.000 0.316 246 F C 0.218 175.965 175.800 -0.088 0.000 1.076 246 F CA -0.877 57.053 58.000 -0.117 0.000 0.921 246 F CB 1.815 40.706 39.000 -0.181 0.000 1.209 246 F HN 0.435 nan 8.300 nan 0.000 0.462 247 I N -1.210 119.396 120.570 0.060 0.000 2.918 247 I HA 0.727 4.897 4.170 0.001 0.000 0.316 247 I C -0.857 175.301 176.117 0.070 0.000 1.001 247 I CA -0.722 60.577 61.300 -0.001 0.000 1.142 247 I CB 1.690 39.500 38.000 -0.316 0.000 1.356 247 I HN 0.550 nan 8.210 nan 0.000 0.524 248 E N 0.543 120.839 120.200 0.160 0.000 2.336 248 E HA 0.252 4.602 4.350 0.001 0.000 0.267 248 E C 0.056 176.790 176.600 0.223 0.000 0.906 248 E CA -0.592 55.918 56.400 0.183 0.000 0.781 248 E CB 2.109 31.971 29.700 0.270 0.000 1.261 248 E HN 0.744 nan 8.360 nan 0.000 0.436 249 S N -0.556 115.239 115.700 0.158 0.000 2.561 249 S HA -0.081 4.390 4.470 0.001 0.000 0.225 249 S C 1.202 175.903 174.600 0.169 0.000 0.977 249 S CA 0.846 59.149 58.200 0.172 0.000 0.926 249 S CB -0.145 63.173 63.200 0.196 0.000 0.769 249 S HN 0.402 nan 8.310 nan 0.000 0.533 250 S N 0.042 115.850 115.700 0.180 0.000 2.701 250 S HA 0.509 4.979 4.470 0.001 0.000 0.242 250 S C 0.015 174.678 174.600 0.105 0.000 1.025 250 S CA -0.711 57.571 58.200 0.137 0.000 1.016 250 S CB -0.266 63.027 63.200 0.156 0.000 0.977 250 S HN 0.477 nan 8.310 nan 0.000 0.546 251 I N 2.012 122.655 120.570 0.122 0.000 2.533 251 I HA 0.441 4.611 4.170 0.001 0.000 0.290 251 I C -2.901 173.273 176.117 0.096 0.000 1.056 251 I CA -2.700 58.659 61.300 0.098 0.000 1.057 251 I CB 2.351 40.424 38.000 0.121 0.000 1.240 251 I HN -0.133 nan 8.210 nan 0.000 0.423 252 P HA 0.026 nan 4.420 nan 0.000 0.262 252 P C 0.180 177.544 177.300 0.106 0.000 1.182 252 P CA 0.325 63.421 63.100 -0.007 0.000 0.761 252 P CB 0.254 31.956 31.700 0.003 0.000 0.795 253 H N 2.070 121.163 119.070 0.038 0.000 2.456 253 H HA -0.183 4.374 4.556 0.001 0.000 0.296 253 H C 2.038 177.383 175.328 0.028 0.000 1.079 253 H CA 0.817 56.885 56.048 0.034 0.000 1.322 253 H CB 0.187 29.964 29.762 0.025 0.000 1.388 253 H HN 0.478 nan 8.280 nan 0.000 0.538 254 K N 1.261 121.745 120.400 0.141 0.000 2.077 254 K HA -0.255 4.065 4.320 0.001 0.000 0.213 254 K C 1.663 178.306 176.600 0.071 0.000 1.051 254 K CA 2.051 58.388 56.287 0.083 0.000 0.929 254 K CB 0.003 32.535 32.500 0.052 0.000 0.715 254 K HN 0.321 nan 8.250 nan 0.000 0.451 255 N N 0.294 119.039 118.700 0.075 0.000 2.106 255 N HA -0.130 4.611 4.740 0.001 0.000 0.188 255 N C 1.914 177.461 175.510 0.060 0.000 1.029 255 N CA 1.463 54.551 53.050 0.064 0.000 0.848 255 N CB -0.279 38.247 38.487 0.065 0.000 1.007 255 N HN 0.071 nan 8.380 nan 0.000 0.423 256 V N 1.945 121.902 119.914 0.071 0.000 2.626 256 V HA -0.145 3.975 4.120 0.001 0.000 0.252 256 V C 2.056 178.166 176.094 0.027 0.000 1.067 256 V CA 1.372 63.703 62.300 0.050 0.000 1.081 256 V CB -0.412 31.441 31.823 0.051 0.000 0.686 256 V HN 0.279 nan 8.190 nan 0.000 0.468 257 E N 0.280 120.499 120.200 0.033 0.000 2.072 257 E HA -0.150 4.200 4.350 0.001 0.000 0.191 257 E C 2.331 178.941 176.600 0.017 0.000 0.985 257 E CA 1.222 57.633 56.400 0.017 0.000 0.801 257 E CB -0.298 29.421 29.700 0.031 0.000 0.750 257 E HN 0.599 nan 8.360 nan 0.000 0.452 258 A N 1.096 123.932 122.820 0.027 0.000 1.969 258 A HA -0.151 4.170 4.320 0.001 0.000 0.218 258 A C 2.131 179.728 177.584 0.022 0.000 1.169 258 A CA 0.894 52.945 52.037 0.024 0.000 0.635 258 A CB -0.415 18.602 19.000 0.028 0.000 0.810 258 A HN 0.229 nan 8.150 nan 0.000 0.445 259 L N 0.107 121.345 121.223 0.026 0.000 2.027 259 L HA -0.107 4.234 4.340 0.001 0.000 0.206 259 L C 2.434 179.318 176.870 0.023 0.000 1.074 259 L CA 2.428 57.285 54.840 0.028 0.000 0.745 259 L CB -0.653 41.428 42.059 0.035 0.000 0.898 259 L HN 0.465 nan 8.230 nan 0.000 0.433 260 R N -0.498 120.008 120.500 0.010 0.000 2.117 260 R HA -0.202 4.138 4.340 0.001 0.000 0.243 260 R C 1.752 178.051 176.300 -0.002 0.000 1.143 260 R CA 2.020 58.118 56.100 -0.003 0.000 0.968 260 R CB -0.518 29.766 30.300 -0.028 0.000 0.863 260 R HN 0.470 nan 8.270 nan 0.000 0.444 261 D N 0.323 120.724 120.400 0.001 0.000 2.117 261 D HA -0.096 4.545 4.640 0.001 0.000 0.198 261 D C 1.765 178.070 176.300 0.008 0.000 0.982 261 D CA 1.513 55.513 54.000 0.001 0.000 0.828 261 D CB -0.279 40.523 40.800 0.004 0.000 0.967 261 D HN 0.385 nan 8.370 nan 0.000 0.464 262 A N 0.606 123.435 122.820 0.015 0.000 1.972 262 A HA -0.125 4.195 4.320 0.001 0.000 0.219 262 A C 2.481 180.081 177.584 0.026 0.000 1.169 262 A CA 1.066 53.114 52.037 0.019 0.000 0.635 262 A CB -0.617 18.395 19.000 0.020 0.000 0.810 262 A HN 0.151 nan 8.150 nan 0.000 0.446 263 V N -0.120 119.816 119.914 0.036 0.000 2.427 263 V HA -0.284 3.837 4.120 0.001 0.000 0.248 263 V C 2.568 178.694 176.094 0.054 0.000 1.051 263 V CA 2.128 64.465 62.300 0.061 0.000 1.048 263 V CB -0.832 31.044 31.823 0.088 0.000 0.666 263 V HN 0.640 nan 8.190 nan 0.000 0.456 264 Q N -0.016 119.795 119.800 0.017 0.000 2.123 264 Q HA -0.044 4.296 4.340 0.001 0.000 0.199 264 Q C 2.259 178.263 176.000 0.007 0.000 0.966 264 Q CA 1.433 57.234 55.803 -0.004 0.000 0.845 264 Q CB -0.337 28.386 28.738 -0.026 0.000 0.907 264 Q HN 0.642 nan 8.270 nan 0.000 0.439 265 A N 0.869 123.695 122.820 0.010 0.000 2.248 265 A HA -0.085 4.236 4.320 0.001 0.000 0.210 265 A C 1.468 179.062 177.584 0.015 0.000 1.174 265 A CA 0.648 52.691 52.037 0.010 0.000 0.750 265 A CB -0.079 18.927 19.000 0.009 0.000 0.780 265 A HN 0.151 nan 8.150 nan 0.000 0.478 266 R N -1.556 118.959 120.500 0.025 0.000 2.509 266 R HA 0.271 4.611 4.340 0.001 0.000 0.300 266 R C 1.039 177.363 176.300 0.040 0.000 0.985 266 R CA 0.458 56.575 56.100 0.029 0.000 1.092 266 R CB 0.230 30.549 30.300 0.032 0.000 1.237 266 R HN 0.573 nan 8.270 nan 0.000 0.546 267 G N 1.102 109.925 108.800 0.038 0.000 2.143 267 G HA2 -0.312 3.649 3.960 0.001 0.000 0.249 267 G HA3 -0.312 3.649 3.960 0.001 0.000 0.249 267 G C -0.347 174.604 174.900 0.084 0.000 0.981 267 G CA 0.486 45.611 45.100 0.041 0.000 0.665 267 G HN 0.535 nan 8.290 nan 0.000 0.528 268 H N -0.740 118.316 119.070 -0.023 0.000 2.589 268 H HA 0.629 5.185 4.556 0.001 0.000 0.351 268 H C -0.528 174.783 175.328 -0.029 0.000 1.074 268 H CA -0.578 55.453 56.048 -0.029 0.000 1.203 268 H CB 1.970 31.712 29.762 -0.034 0.000 1.558 268 H HN 0.210 nan 8.280 nan 0.000 0.522 269 V N 6.538 126.066 119.914 -0.643 0.000 2.333 269 V HA 0.300 4.420 4.120 0.001 0.000 0.274 269 V C -0.341 175.404 176.094 -0.583 0.000 1.028 269 V CA -0.609 61.419 62.300 -0.453 0.000 0.851 269 V CB 0.903 32.565 31.823 -0.267 0.000 1.000 269 V HN 0.566 nan 8.190 nan 0.000 0.456 270 V N 6.685 126.413 119.914 -0.310 0.000 2.555 270 V HA 0.597 4.718 4.120 0.001 0.000 0.302 270 V C -0.122 175.889 176.094 -0.139 0.000 1.038 270 V CA -0.369 61.828 62.300 -0.172 0.000 0.887 270 V CB 2.039 33.856 31.823 -0.010 0.000 0.991 270 V HN 1.028 nan 8.190 nan 0.000 0.434 271 Q N 5.321 125.033 119.800 -0.146 0.000 2.241 271 Q HA 0.607 4.948 4.340 0.001 0.000 0.262 271 Q C -0.894 174.981 176.000 -0.208 0.000 1.014 271 Q CA -0.905 54.807 55.803 -0.152 0.000 0.885 271 Q CB 2.365 31.019 28.738 -0.139 0.000 1.311 271 Q HN 0.697 nan 8.270 nan 0.000 0.461 272 I N 2.249 122.699 120.570 -0.199 0.000 2.308 272 I HA 0.126 4.296 4.170 0.001 0.000 0.293 272 I C 1.134 177.065 176.117 -0.311 0.000 1.078 272 I CA -0.113 61.032 61.300 -0.259 0.000 1.292 272 I CB 0.856 38.749 38.000 -0.179 0.000 1.423 272 I HN 1.033 nan 8.210 nan 0.000 0.493 273 G N 4.528 112.990 108.800 -0.563 0.000 2.679 273 G HA2 0.342 4.303 3.960 0.001 0.000 0.212 273 G HA3 0.342 4.303 3.960 0.001 0.000 0.212 273 G C 0.678 175.479 174.900 -0.166 0.000 1.137 273 G CA 0.678 45.480 45.100 -0.497 0.000 0.787 273 G HN 0.864 nan 8.290 nan 0.000 0.534 274 G N -1.223 107.526 108.800 -0.085 0.000 2.368 274 G HA2 0.265 4.226 3.960 0.001 0.000 0.302 274 G HA3 0.265 4.226 3.960 0.001 0.000 0.302 274 G C -1.583 173.374 174.900 0.095 0.000 1.329 274 G CA -0.612 44.524 45.100 0.060 0.000 0.935 274 G HN 0.241 nan 8.290 nan 0.000 0.590 275 E N -0.346 119.877 120.200 0.038 0.000 2.171 275 E HA 0.644 4.994 4.350 0.001 0.000 0.271 275 E C -0.362 176.200 176.600 -0.063 0.000 0.916 275 E CA -0.677 55.701 56.400 -0.037 0.000 0.774 275 E CB 1.100 30.741 29.700 -0.098 0.000 1.128 275 E HN 0.464 nan 8.360 nan 0.000 0.403 276 L N 3.437 124.600 121.223 -0.101 0.000 2.334 276 L HA 0.471 4.812 4.340 0.001 0.000 0.270 276 L C -0.637 176.132 176.870 -0.169 0.000 1.018 276 L CA -1.076 53.679 54.840 -0.140 0.000 0.811 276 L CB 0.990 42.953 42.059 -0.160 0.000 1.271 276 L HN 0.554 nan 8.230 nan 0.000 0.443 277 F N 0.231 120.317 119.950 0.226 0.000 2.371 277 F HA 0.211 4.738 4.527 0.001 0.000 0.363 277 F C 1.142 177.193 175.800 0.419 0.000 1.122 277 F CA -0.367 57.774 58.000 0.235 0.000 1.129 277 F CB 1.243 40.334 39.000 0.153 0.000 1.173 277 F HN 0.544 nan 8.300 nan 0.000 0.489 278 S N 0.426 116.456 115.700 0.550 0.000 2.431 278 S HA 0.013 4.484 4.470 0.001 0.000 0.210 278 S C 1.056 176.036 174.600 0.632 0.000 1.013 278 S CA 0.418 58.965 58.200 0.579 0.000 0.920 278 S CB -0.034 63.418 63.200 0.421 0.000 0.882 278 S HN 0.451 nan 8.310 nan 0.000 0.567 279 D N 2.019 122.708 120.400 0.482 0.000 2.367 279 D HA 0.569 5.209 4.640 0.001 0.000 0.207 279 D C 0.378 176.679 176.300 0.001 0.000 1.034 279 D CA 0.578 54.766 54.000 0.314 0.000 0.861 279 D CB 0.976 41.969 40.800 0.322 0.000 0.943 279 D HN 0.521 nan 8.370 nan 0.000 0.515 280 A N -0.085 122.786 122.820 0.086 0.000 2.556 280 A HA 0.700 5.020 4.320 0.001 0.000 0.294 280 A C -0.340 177.246 177.584 0.003 0.000 1.091 280 A CA -0.631 51.396 52.037 -0.018 0.000 0.704 280 A CB 1.579 20.593 19.000 0.023 0.000 1.300 280 A HN -0.081 nan 8.150 nan 0.000 0.406 281 M N 0.711 120.202 119.600 -0.180 0.000 2.363 281 M HA 0.471 4.951 4.480 0.001 0.000 0.280 281 M C 1.129 177.079 176.300 -0.582 0.000 1.182 281 M CA -0.281 54.751 55.300 -0.446 0.000 0.974 281 M CB 0.771 33.164 32.600 -0.345 0.000 1.452 281 M HN 0.874 nan 8.290 nan 0.000 0.507 282 G N -0.308 107.904 108.800 -0.981 0.000 2.553 282 G HA2 0.187 4.147 3.960 0.001 0.000 0.278 282 G HA3 0.187 4.147 3.960 0.001 0.000 0.278 282 G C -0.632 174.129 174.900 -0.232 0.000 1.349 282 G CA -0.623 44.134 45.100 -0.572 0.000 1.037 282 G HN 0.662 nan 8.290 nan 0.000 0.508 283 D N 0.076 120.415 120.400 -0.103 0.000 2.382 283 D HA 0.367 5.008 4.640 0.001 0.000 0.240 283 D C 0.831 177.086 176.300 -0.075 0.000 1.146 283 D CA 0.309 54.271 54.000 -0.062 0.000 0.897 283 D CB 1.066 41.856 40.800 -0.018 0.000 1.197 283 D HN 0.483 nan 8.370 nan 0.000 0.432 284 A N 0.441 123.225 122.820 -0.061 0.000 2.498 284 A HA 0.445 4.765 4.320 0.001 0.000 0.239 284 A C 1.457 179.018 177.584 -0.040 0.000 1.068 284 A CA 0.614 52.617 52.037 -0.056 0.000 0.766 284 A CB 0.015 18.986 19.000 -0.048 0.000 1.003 284 A HN 0.823 nan 8.150 nan 0.000 0.497 285 G N 0.761 109.539 108.800 -0.037 0.000 2.299 285 G HA2 -0.199 3.762 3.960 0.001 0.000 0.237 285 G HA3 -0.199 3.762 3.960 0.001 0.000 0.237 285 G C 0.717 175.604 174.900 -0.023 0.000 1.027 285 G CA 1.167 46.252 45.100 -0.024 0.000 0.619 285 G HN 2.176 nan 8.290 nan 0.000 0.513 286 T N -0.884 113.651 114.554 -0.032 0.000 2.918 286 T HA 0.638 4.988 4.350 0.001 0.000 0.283 286 T C 1.771 176.446 174.700 -0.041 0.000 1.001 286 T CA 0.889 62.972 62.100 -0.027 0.000 1.041 286 T CB 1.606 70.460 68.868 -0.024 0.000 1.028 286 T HN 1.157 nan 8.240 nan 0.000 0.511 287 S N 0.615 116.300 115.700 -0.024 0.000 2.423 287 S HA -0.112 4.358 4.470 0.001 0.000 0.231 287 S C 1.450 176.013 174.600 -0.062 0.000 1.014 287 S CA 0.802 58.986 58.200 -0.027 0.000 0.965 287 S CB -0.672 62.525 63.200 -0.004 0.000 0.785 287 S HN 0.801 nan 8.310 nan 0.000 0.495 288 E N 1.727 121.872 120.200 -0.092 0.000 2.409 288 E HA 0.121 4.472 4.350 0.001 0.000 0.198 288 E C 1.736 178.103 176.600 -0.388 0.000 1.024 288 E CA 0.754 57.008 56.400 -0.242 0.000 0.861 288 E CB -0.689 28.857 29.700 -0.256 0.000 0.788 288 E HN 0.691 nan 8.360 nan 0.000 0.521 289 G N 0.585 109.246 108.800 -0.231 0.000 3.262 289 G HA2 0.008 3.968 3.960 0.001 0.000 0.228 289 G HA3 0.008 3.968 3.960 0.001 0.000 0.228 289 G C 0.229 175.049 174.900 -0.133 0.000 1.197 289 G CA 0.454 45.431 45.100 -0.206 0.000 0.819 289 G HN 0.267 nan 8.290 nan 0.000 0.531 290 T N -4.564 109.927 114.554 -0.105 0.000 2.916 290 T HA 0.363 4.713 4.350 0.001 0.000 0.292 290 T C 0.745 175.457 174.700 0.021 0.000 1.055 290 T CA -0.908 61.187 62.100 -0.008 0.000 1.009 290 T CB 1.921 70.806 68.868 0.029 0.000 1.118 290 T HN 0.025 nan 8.240 nan 0.000 0.497 291 Y N 2.049 122.360 120.300 0.017 0.000 2.145 291 Y HA -0.040 4.511 4.550 0.001 0.000 0.286 291 Y C 2.118 178.049 175.900 0.052 0.000 1.145 291 Y CA 1.675 59.789 58.100 0.024 0.000 1.148 291 Y CB -0.826 37.710 38.460 0.126 0.000 0.981 291 Y HN 0.461 nan 8.280 nan 0.000 0.507 292 V N 0.255 120.129 119.914 -0.068 0.000 2.343 292 V HA -0.273 3.848 4.120 0.001 0.000 0.247 292 V C 2.590 178.606 176.094 -0.130 0.000 1.051 292 V CA 2.003 64.208 62.300 -0.159 0.000 1.036 292 V CB -1.564 30.250 31.823 -0.014 0.000 0.654 292 V HN 0.634 nan 8.190 nan 0.000 0.451 293 G N -1.050 107.709 108.800 -0.069 0.000 2.421 293 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 293 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 293 G C 1.598 176.497 174.900 -0.001 0.000 1.143 293 G CA 0.935 46.014 45.100 -0.035 0.000 0.784 293 G HN 0.436 nan 8.290 nan 0.000 0.541 294 M N 0.595 120.152 119.600 -0.071 0.000 2.067 294 M HA -0.069 4.412 4.480 0.001 0.000 0.260 294 M C 2.444 178.850 176.300 0.176 0.000 1.069 294 M CA 1.557 56.855 55.300 -0.004 0.000 1.117 294 M CB -0.221 32.318 32.600 -0.102 0.000 1.334 294 M HN 0.090 nan 8.290 nan 0.000 0.407 295 V N 0.589 120.511 119.914 0.013 0.000 2.358 295 V HA -0.232 3.888 4.120 0.001 0.000 0.246 295 V C 2.359 178.503 176.094 0.084 0.000 1.047 295 V CA 2.276 64.614 62.300 0.064 0.000 1.035 295 V CB -1.281 30.480 31.823 -0.103 0.000 0.658 295 V HN 0.577 nan 8.190 nan 0.000 0.452 296 T N -0.856 113.735 114.554 0.061 0.000 2.720 296 T HA -0.276 4.075 4.350 0.001 0.000 0.268 296 T C 1.837 176.619 174.700 0.137 0.000 1.037 296 T CA 2.198 64.363 62.100 0.108 0.000 1.144 296 T CB -0.401 68.465 68.868 -0.005 0.000 0.864 296 T HN 0.770 nan 8.240 nan 0.000 0.444 297 H N 1.765 120.885 119.070 0.084 0.000 2.319 297 H HA -0.077 4.479 4.556 0.001 0.000 0.299 297 H C 2.257 177.607 175.328 0.037 0.000 1.092 297 H CA 1.925 58.038 56.048 0.108 0.000 1.302 297 H CB -0.220 29.688 29.762 0.245 0.000 1.373 297 H HN 0.136 nan 8.280 nan 0.000 0.497 298 N N 0.316 119.063 118.700 0.077 0.000 2.043 298 N HA -0.158 4.582 4.740 0.001 0.000 0.193 298 N C 2.022 177.339 175.510 -0.321 0.000 1.037 298 N CA 1.417 54.362 53.050 -0.176 0.000 0.851 298 N CB -0.533 37.846 38.487 -0.180 0.000 1.027 298 N HN 0.415 nan 8.380 nan 0.000 0.422 299 I N 1.635 122.103 120.570 -0.170 0.000 2.286 299 I HA -0.208 3.962 4.170 0.001 0.000 0.248 299 I C 1.204 177.261 176.117 -0.099 0.000 1.115 299 I CA 1.515 62.744 61.300 -0.119 0.000 1.392 299 I CB -0.389 37.599 38.000 -0.021 0.000 1.065 299 I HN 0.005 nan 8.210 nan 0.000 0.418 300 D N -0.254 120.109 120.400 -0.062 0.000 2.097 300 D HA -0.151 4.489 4.640 0.001 0.000 0.195 300 D C 2.219 178.455 176.300 -0.107 0.000 0.989 300 D CA 1.903 55.876 54.000 -0.045 0.000 0.827 300 D CB -0.522 40.278 40.800 -0.000 0.000 0.966 300 D HN 0.312 nan 8.370 nan 0.000 0.456 301 T N 0.973 115.386 114.554 -0.234 0.000 2.708 301 T HA -0.079 4.272 4.350 0.001 0.000 0.266 301 T C 2.232 176.884 174.700 -0.080 0.000 1.037 301 T CA 0.642 62.613 62.100 -0.214 0.000 1.146 301 T CB -0.218 68.397 68.868 -0.421 0.000 0.865 301 T HN 0.130 nan 8.240 nan 0.000 0.435 302 I N 0.673 121.092 120.570 -0.251 0.000 2.142 302 I HA -0.158 4.013 4.170 0.001 0.000 0.240 302 I C 2.510 178.664 176.117 0.062 0.000 1.078 302 I CA 0.980 62.139 61.300 -0.234 0.000 1.343 302 I CB -0.485 37.203 38.000 -0.519 0.000 1.046 302 I HN 0.067 nan 8.210 nan 0.000 0.405 303 V N 1.108 121.042 119.914 0.033 0.000 2.332 303 V HA -0.334 3.786 4.120 0.001 0.000 0.248 303 V C 2.701 178.831 176.094 0.059 0.000 1.055 303 V CA 2.087 64.431 62.300 0.074 0.000 1.038 303 V CB -1.122 30.721 31.823 0.035 0.000 0.651 303 V HN 0.523 nan 8.190 nan 0.000 0.450 304 A N -0.168 122.674 122.820 0.037 0.000 1.902 304 A HA -0.104 4.216 4.320 0.001 0.000 0.217 304 A C 2.373 179.984 177.584 0.046 0.000 1.181 304 A CA 2.155 54.210 52.037 0.031 0.000 0.623 304 A CB -0.678 18.330 19.000 0.013 0.000 0.818 304 A HN 0.587 nan 8.150 nan 0.000 0.443 305 A N -0.687 122.188 122.820 0.092 0.000 1.970 305 A HA 0.178 4.498 4.320 0.001 0.000 0.216 305 A C 2.026 179.651 177.584 0.067 0.000 1.170 305 A CA 1.158 53.236 52.037 0.068 0.000 0.645 305 A CB -0.376 18.673 19.000 0.082 0.000 0.816 305 A HN 0.445 nan 8.150 nan 0.000 0.447 306 L N -0.833 120.471 121.223 0.135 0.000 2.446 306 L HA 0.157 4.498 4.340 0.001 0.000 0.219 306 L C 1.744 178.651 176.870 0.061 0.000 1.116 306 L CA 0.118 55.028 54.840 0.116 0.000 0.844 306 L CB -0.615 41.559 42.059 0.192 0.000 0.970 306 L HN 0.397 nan 8.230 nan 0.000 0.457 307 A N 0.437 123.285 122.820 0.047 0.000 2.281 307 A HA 0.462 4.782 4.320 0.001 0.000 0.271 307 A C 0.523 178.113 177.584 0.009 0.000 1.196 307 A CA 0.014 52.064 52.037 0.021 0.000 0.807 307 A CB 0.294 19.304 19.000 0.016 0.000 1.138 307 A HN 0.381 nan 8.150 nan 0.000 0.506 308 R N 0.000 120.500 120.500 0.000 0.000 2.786 308 R HA 0.000 4.340 4.340 0.001 0.000 0.208 308 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 308 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535