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 2fpb_1_A DATA FIRST_RESID 29 DATA SEQUENCE PILKEILIEA PSYAPNSFTF DSTNKGFYTS VQDGRVXKYE GPNSGFVDFA DATA SEQUENCE YASPYWNKAF cENSTDAEKR PLcGRTYDIS YNLQNNQXYI VDCYYHLSVV DATA SEQUENCE GSEGGHATQL ATSVDGVPFK WLYAVTVDQR TGIVYFTDVS TLYDDRGVQQ DATA SEQUENCE IXDTSDKTGR LXKYDPSTKE TTLLXKELHV PGGAEVSADS SFVLVAEFLS DATA SEQUENCE HQIVKYWLEG PKKGTAEVLV KIPNPGNIKR NADGHFWVSS SEELDGNXHG DATA SEQUENCE RVDPKGIKFD EFGNILEVIP LPPPFAGEHF EQIQEHDGLL YIGTLFHGSV DATA SEQUENCE GILVY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.216 177.300 -0.140 0.000 1.155 29 P CA 0.000 63.006 63.100 -0.157 0.000 0.800 29 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 30 I N 1.554 122.004 120.570 -0.200 0.000 2.662 30 I HA 0.365 4.535 4.170 0.000 0.000 0.291 30 I C 0.587 176.645 176.117 -0.099 0.000 1.046 30 I CA -1.096 60.128 61.300 -0.126 0.000 1.361 30 I CB 0.807 38.739 38.000 -0.114 0.000 1.429 30 I HN 0.324 nan 8.210 nan 0.000 0.558 31 L N 5.461 126.669 121.223 -0.024 0.000 2.406 31 L HA 0.404 4.744 4.340 0.000 0.000 0.272 31 L C -0.148 176.718 176.870 -0.006 0.000 0.980 31 L CA -0.597 54.254 54.840 0.019 0.000 0.831 31 L CB 1.567 43.656 42.059 0.051 0.000 1.253 31 L HN 0.498 nan 8.230 nan 0.000 0.406 32 K N 3.825 124.217 120.400 -0.014 0.000 2.159 32 K HA 0.441 4.761 4.320 0.000 0.000 0.266 32 K C -1.096 175.482 176.600 -0.036 0.000 0.975 32 K CA -0.433 55.839 56.287 -0.026 0.000 0.865 32 K CB 1.813 34.293 32.500 -0.034 0.000 1.087 32 K HN 0.606 nan 8.250 nan 0.000 0.446 33 E N 5.127 125.308 120.200 -0.032 0.000 2.234 33 E HA 0.317 4.667 4.350 0.000 0.000 0.266 33 E C -1.049 175.527 176.600 -0.040 0.000 0.877 33 E CA -0.673 55.704 56.400 -0.039 0.000 0.758 33 E CB 1.236 30.935 29.700 -0.001 0.000 1.170 33 E HN 0.512 nan 8.360 nan 0.000 0.415 34 I N 5.340 125.868 120.570 -0.071 0.000 2.354 34 I HA 0.333 4.503 4.170 0.000 0.000 0.292 34 I C -0.477 175.618 176.117 -0.036 0.000 0.989 34 I CA -0.878 60.386 61.300 -0.060 0.000 1.188 34 I CB 1.188 39.127 38.000 -0.102 0.000 1.342 34 I HN 0.410 nan 8.210 nan 0.000 0.457 35 L N 7.335 128.560 121.223 0.003 0.000 2.319 35 L HA 0.542 4.882 4.340 0.000 0.000 0.281 35 L C -0.570 176.332 176.870 0.054 0.000 1.005 35 L CA -0.482 54.379 54.840 0.035 0.000 0.828 35 L CB 1.928 44.005 42.059 0.030 0.000 1.227 35 L HN 0.507 nan 8.230 nan 0.000 0.415 36 I N 3.125 123.743 120.570 0.080 0.000 2.328 36 I HA 0.165 4.335 4.170 0.000 0.000 0.287 36 I C 0.493 176.725 176.117 0.191 0.000 1.012 36 I CA -0.297 61.089 61.300 0.144 0.000 1.195 36 I CB 1.579 39.657 38.000 0.130 0.000 1.350 36 I HN 0.602 nan 8.210 nan 0.000 0.464 37 E N 5.915 126.220 120.200 0.176 0.000 2.366 37 E HA 0.348 4.699 4.350 0.000 0.000 0.266 37 E C -0.495 176.174 176.600 0.116 0.000 1.015 37 E CA -0.319 56.162 56.400 0.134 0.000 0.906 37 E CB 0.849 30.620 29.700 0.119 0.000 0.979 37 E HN 0.697 nan 8.360 nan 0.000 0.443 38 A N 5.763 128.562 122.820 -0.035 0.000 2.269 38 A HA 0.602 4.922 4.320 0.000 0.000 0.319 38 A C -2.279 175.173 177.584 -0.221 0.000 1.110 38 A CA -1.381 50.445 52.037 -0.351 0.000 0.847 38 A CB 0.668 19.430 19.000 -0.397 0.000 1.161 38 A HN 0.617 nan 8.150 nan 0.000 0.497 39 P HA 0.292 nan 4.420 nan 0.000 0.276 39 P C 0.579 177.840 177.300 -0.064 0.000 1.261 39 P CA 0.777 63.810 63.100 -0.113 0.000 0.800 39 P CB 1.188 32.828 31.700 -0.100 0.000 1.066 40 S N 0.049 115.768 115.700 0.032 0.000 3.938 40 S HA -0.265 4.205 4.470 0.000 0.000 0.624 40 S C -0.602 174.109 174.600 0.184 0.000 2.186 40 S CA 1.300 59.554 58.200 0.090 0.000 4.144 40 S CB -1.688 61.551 63.200 0.065 0.000 0.230 40 S HN 0.756 nan 8.310 nan 0.000 0.755 41 Y N -0.178 120.104 120.300 -0.030 0.000 2.641 41 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 41 Y C -0.105 175.779 175.900 -0.027 0.000 1.174 41 Y CA 0.474 58.568 58.100 -0.011 0.000 1.057 41 Y CB 1.129 39.593 38.460 0.007 0.000 1.322 41 Y HN 2.053 nan 8.280 nan 0.000 0.457 42 A N 2.892 125.420 122.820 -0.486 0.000 2.546 42 A HA -0.113 4.207 4.320 0.000 0.000 0.295 42 A C -2.958 174.511 177.584 -0.192 0.000 1.455 42 A CA 0.117 51.961 52.037 -0.320 0.000 0.730 42 A CB -2.123 16.781 19.000 -0.160 0.000 1.111 42 A HN 0.284 nan 8.150 nan 0.000 0.411 43 P HA 0.218 nan 4.420 nan 0.000 0.276 43 P C 0.781 177.964 177.300 -0.196 0.000 1.264 43 P CA 0.015 63.029 63.100 -0.144 0.000 0.769 43 P CB 0.528 32.243 31.700 0.025 0.000 0.840 44 N N 1.275 119.779 118.700 -0.328 0.000 2.193 44 N HA 0.037 4.777 4.740 0.000 0.000 0.210 44 N C -0.353 174.915 175.510 -0.402 0.000 1.215 44 N CA -0.097 52.793 53.050 -0.267 0.000 0.901 44 N CB 0.643 39.002 38.487 -0.213 0.000 1.060 44 N HN 0.349 nan 8.380 nan 0.000 0.508 45 S N -0.635 114.646 115.700 -0.698 0.000 2.625 45 S HA 0.767 5.238 4.470 0.000 0.000 0.271 45 S C -1.386 172.575 174.600 -1.065 0.000 1.161 45 S CA -0.798 56.969 58.200 -0.721 0.000 0.820 45 S CB 1.378 64.416 63.200 -0.269 0.000 1.137 45 S HN 0.050 nan 8.310 nan 0.000 0.470 46 F N -0.300 119.604 119.950 -0.078 0.000 2.613 46 F HA 0.880 5.407 4.527 0.000 0.000 0.314 46 F C 0.409 176.070 175.800 -0.232 0.000 1.075 46 F CA -0.523 57.342 58.000 -0.226 0.000 0.945 46 F CB 2.308 41.029 39.000 -0.464 0.000 1.310 46 F HN 0.858 nan 8.300 nan 0.000 0.467 47 T N 0.624 115.037 114.554 -0.236 0.000 2.762 47 T HA 0.779 5.129 4.350 0.000 0.000 0.301 47 T C -2.159 172.234 174.700 -0.512 0.000 1.299 47 T CA -0.665 61.334 62.100 -0.167 0.000 1.005 47 T CB 0.949 69.856 68.868 0.065 0.000 1.377 47 T HN 0.358 nan 8.240 nan 0.000 0.504 48 F N 1.608 121.564 119.950 0.010 0.000 2.591 48 F HA 0.479 5.006 4.527 0.000 0.000 0.309 48 F C -0.201 175.434 175.800 -0.275 0.000 1.098 48 F CA -0.943 56.995 58.000 -0.103 0.000 0.937 48 F CB 1.911 40.717 39.000 -0.324 0.000 1.250 48 F HN 0.668 nan 8.300 nan 0.000 0.447 49 D N -0.310 119.940 120.400 -0.250 0.000 2.487 49 D HA 0.357 4.998 4.640 0.000 0.000 0.262 49 D C 0.700 176.868 176.300 -0.220 0.000 1.130 49 D CA -0.604 52.993 54.000 -0.672 0.000 1.038 49 D CB 0.885 41.050 40.800 -1.059 0.000 1.142 49 D HN 0.286 nan 8.370 nan 0.000 0.575 50 S N -0.828 114.759 115.700 -0.189 0.000 2.365 50 S HA -0.187 4.283 4.470 0.000 0.000 0.225 50 S C 1.864 176.450 174.600 -0.023 0.000 1.039 50 S CA 1.948 60.118 58.200 -0.049 0.000 1.033 50 S CB -0.814 62.377 63.200 -0.015 0.000 0.887 50 S HN 0.709 nan 8.310 nan 0.000 0.447 51 T N 1.411 115.943 114.554 -0.036 0.000 2.759 51 T HA -0.140 4.210 4.350 0.000 0.000 0.269 51 T C 0.991 175.700 174.700 0.014 0.000 1.042 51 T CA 1.209 63.301 62.100 -0.013 0.000 1.140 51 T CB -0.671 68.183 68.868 -0.023 0.000 0.864 51 T HN 0.519 nan 8.240 nan 0.000 0.455 52 N N 1.047 119.767 118.700 0.033 0.000 2.746 52 N HA -0.163 4.578 4.740 0.000 0.000 0.250 52 N C -0.964 174.612 175.510 0.110 0.000 1.055 52 N CA 0.534 53.654 53.050 0.117 0.000 0.699 52 N CB -1.261 37.296 38.487 0.118 0.000 0.919 52 N HN 0.420 nan 8.380 nan 0.000 0.548 53 K N 0.720 121.159 120.400 0.065 0.000 2.463 53 K HA 0.567 4.887 4.320 0.000 0.000 0.255 53 K C 0.761 177.364 176.600 0.004 0.000 0.942 53 K CA -0.061 56.246 56.287 0.032 0.000 0.814 53 K CB 1.139 33.619 32.500 -0.032 0.000 1.122 53 K HN 0.545 nan 8.250 nan 0.000 0.425 54 G N 2.856 111.711 108.800 0.093 0.000 2.601 54 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 54 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 54 G C -0.610 174.377 174.900 0.145 0.000 1.289 54 G CA 0.334 45.494 45.100 0.099 0.000 0.920 54 G HN 0.706 nan 8.290 nan 0.000 0.571 55 F N -3.454 116.369 119.950 -0.211 0.000 2.773 55 F HA 0.762 5.290 4.527 0.000 0.000 0.314 55 F C -1.187 174.321 175.800 -0.486 0.000 1.160 55 F CA -2.255 55.486 58.000 -0.433 0.000 0.920 55 F CB 0.736 39.401 39.000 -0.558 0.000 1.323 55 F HN 0.663 nan 8.300 nan 0.000 0.457 56 Y N 0.013 120.245 120.300 -0.114 0.000 2.429 56 Y HA 0.682 5.232 4.550 0.000 0.000 0.342 56 Y C 0.137 176.110 175.900 0.123 0.000 1.004 56 Y CA -0.918 57.143 58.100 -0.065 0.000 1.075 56 Y CB 2.336 40.704 38.460 -0.154 0.000 1.214 56 Y HN 0.896 nan 8.280 nan 0.000 0.455 57 T N 1.534 116.230 114.554 0.237 0.000 2.923 57 T HA 0.526 4.876 4.350 0.000 0.000 0.311 57 T C -1.170 173.499 174.700 -0.052 0.000 1.183 57 T CA -0.816 61.325 62.100 0.067 0.000 1.020 57 T CB 0.764 69.791 68.868 0.266 0.000 1.165 57 T HN 0.666 nan 8.240 nan 0.000 0.482 58 S N 2.335 117.925 115.700 -0.183 0.000 2.565 58 S HA 0.888 5.358 4.470 0.000 0.000 0.290 58 S C -0.011 174.465 174.600 -0.206 0.000 1.150 58 S CA -0.542 57.550 58.200 -0.181 0.000 1.058 58 S CB 1.221 64.297 63.200 -0.206 0.000 1.032 58 S HN 1.153 nan 8.310 nan 0.000 0.510 59 V N -0.326 119.487 119.914 -0.169 0.000 3.167 59 V HA 0.572 4.692 4.120 0.000 0.000 0.310 59 V C 1.050 177.091 176.094 -0.089 0.000 1.207 59 V CA -1.000 61.221 62.300 -0.132 0.000 1.059 59 V CB 1.244 33.007 31.823 -0.101 0.000 1.079 59 V HN 0.750 nan 8.190 nan 0.000 0.446 60 Q N 1.935 121.721 119.800 -0.023 0.000 2.112 60 Q HA -0.190 4.151 4.340 0.000 0.000 0.206 60 Q C 1.390 177.426 176.000 0.059 0.000 0.987 60 Q CA 2.645 58.463 55.803 0.025 0.000 0.858 60 Q CB -0.514 28.300 28.738 0.127 0.000 0.905 60 Q HN 1.077 nan 8.270 nan 0.000 0.420 61 D N -2.399 118.067 120.400 0.111 0.000 2.325 61 D HA 0.158 4.798 4.640 0.000 0.000 0.234 61 D C 0.948 177.485 176.300 0.395 0.000 1.122 61 D CA 0.691 54.823 54.000 0.220 0.000 0.850 61 D CB -0.132 40.828 40.800 0.267 0.000 0.921 61 D HN 0.351 nan 8.370 nan 0.000 0.513 62 G N 0.002 108.920 108.800 0.197 0.000 2.232 62 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 62 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 62 G C 0.407 175.247 174.900 -0.100 0.000 0.996 62 G CA -0.208 44.995 45.100 0.171 0.000 0.626 62 G HN 0.464 nan 8.290 nan 0.000 0.509 63 R N 0.031 120.390 120.500 -0.235 0.000 2.615 63 R HA 0.611 4.951 4.340 0.000 0.000 0.270 63 R C 0.429 176.559 176.300 -0.283 0.000 1.081 63 R CA -0.163 55.671 56.100 -0.444 0.000 1.154 63 R CB 1.291 31.295 30.300 -0.495 0.000 1.063 63 R HN 0.121 nan 8.270 nan 0.000 0.519 67 Y N 4.906 124.600 120.300 -1.010 0.000 2.365 67 Y HA 0.164 4.714 4.550 0.000 0.000 0.340 67 Y C 1.102 176.491 175.900 -0.852 0.000 1.016 67 Y CA 0.204 57.500 58.100 -1.340 0.000 1.196 67 Y CB 1.030 38.233 38.460 -2.095 0.000 1.167 67 Y HN 0.603 nan 8.280 nan 0.000 0.509 68 E N 4.078 123.695 120.200 -0.972 0.000 2.033 68 E HA 0.218 4.568 4.350 0.000 0.000 0.189 68 E C 0.803 176.916 176.600 -0.812 0.000 0.979 68 E CA 0.980 56.953 56.400 -0.712 0.000 0.802 68 E CB -0.006 29.405 29.700 -0.483 0.000 0.763 68 E HN 0.842 nan 8.360 nan 0.000 0.449 69 G N -0.149 107.923 108.800 -1.214 0.000 2.325 69 G HA2 0.150 4.110 3.960 0.000 0.000 0.295 69 G HA3 0.150 4.110 3.960 0.000 0.000 0.295 69 G C -2.547 171.930 174.900 -0.705 0.000 1.274 69 G CA -0.560 43.990 45.100 -0.917 0.000 0.857 69 G HN -0.204 nan 8.290 nan 0.000 0.499 70 P HA -0.055 nan 4.420 nan 0.000 0.213 70 P C 1.749 179.007 177.300 -0.071 0.000 1.170 70 P CA 1.918 65.001 63.100 -0.029 0.000 0.893 70 P CB -0.128 31.589 31.700 0.029 0.000 0.784 71 N N -0.263 118.386 118.700 -0.085 0.000 2.060 71 N HA -0.150 4.590 4.740 0.000 0.000 0.195 71 N C 1.525 176.970 175.510 -0.109 0.000 1.028 71 N CA 1.817 54.820 53.050 -0.078 0.000 0.861 71 N CB -1.017 37.423 38.487 -0.079 0.000 1.029 71 N HN 0.165 nan 8.380 nan 0.000 0.428 72 S N 0.034 115.618 115.700 -0.193 0.000 2.406 72 S HA 0.279 4.749 4.470 0.000 0.000 0.224 72 S C 1.453 175.914 174.600 -0.233 0.000 1.030 72 S CA 0.350 58.421 58.200 -0.215 0.000 0.958 72 S CB -0.157 62.879 63.200 -0.273 0.000 0.811 72 S HN 0.830 nan 8.310 nan 0.000 0.489 73 G N 1.396 109.991 108.800 -0.342 0.000 2.542 73 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 73 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 73 G C -0.633 174.035 174.900 -0.387 0.000 1.286 73 G CA -0.487 44.468 45.100 -0.243 0.000 0.904 73 G HN 0.316 nan 8.290 nan 0.000 0.577 74 F N 0.411 120.321 119.950 -0.066 0.000 2.422 74 F HA 0.647 5.175 4.527 0.000 0.000 0.333 74 F C 0.997 176.747 175.800 -0.083 0.000 1.095 74 F CA 0.101 58.054 58.000 -0.079 0.000 1.038 74 F CB 2.112 41.107 39.000 -0.008 0.000 1.156 74 F HN 0.679 nan 8.300 nan 0.000 0.483 75 V N -1.315 118.649 119.914 0.083 0.000 3.102 75 V HA 0.585 4.705 4.120 0.000 0.000 0.312 75 V C -0.917 175.199 176.094 0.036 0.000 1.135 75 V CA -1.177 61.150 62.300 0.045 0.000 1.022 75 V CB 1.783 33.605 31.823 -0.003 0.000 1.056 75 V HN 0.509 nan 8.190 nan 0.000 0.436 76 D N 0.998 121.403 120.400 0.008 0.000 2.455 76 D HA 0.285 4.926 4.640 0.000 0.000 0.241 76 D C -0.160 176.109 176.300 -0.053 0.000 1.138 76 D CA 0.427 54.370 54.000 -0.095 0.000 0.877 76 D CB 1.031 41.777 40.800 -0.090 0.000 1.187 76 D HN 0.654 nan 8.370 nan 0.000 0.451 77 F N 1.521 121.274 119.950 -0.328 0.000 2.532 77 F HA 0.499 5.026 4.527 0.000 0.000 0.276 77 F C -0.013 175.529 175.800 -0.430 0.000 0.911 77 F CA 0.390 58.244 58.000 -0.243 0.000 1.196 77 F CB 0.070 39.052 39.000 -0.029 0.000 1.087 77 F HN 0.374 nan 8.300 nan 0.000 0.775 78 A N -1.012 121.371 122.820 -0.729 0.000 2.594 78 A HA 0.681 5.001 4.320 0.000 0.000 0.291 78 A C -2.253 174.674 177.584 -1.095 0.000 1.105 78 A CA -0.385 51.095 52.037 -0.929 0.000 0.694 78 A CB 0.594 19.210 19.000 -0.640 0.000 1.291 78 A HN 0.212 nan 8.150 nan 0.000 0.410 79 Y N -0.061 119.969 120.300 -0.450 0.000 2.373 79 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 79 Y C 1.074 176.836 175.900 -0.230 0.000 0.979 79 Y CA -0.166 57.685 58.100 -0.415 0.000 1.080 79 Y CB 2.035 40.174 38.460 -0.535 0.000 1.190 79 Y HN 0.826 nan 8.280 nan 0.000 0.446 80 A N 1.478 124.290 122.820 -0.013 0.000 1.902 80 A HA -0.092 4.228 4.320 0.000 0.000 0.217 80 A C 1.352 178.893 177.584 -0.072 0.000 1.181 80 A CA 1.209 53.250 52.037 0.007 0.000 0.623 80 A CB -0.448 18.608 19.000 0.094 0.000 0.818 80 A HN 0.544 nan 8.150 nan 0.000 0.443 81 S N 0.221 115.850 115.700 -0.118 0.000 2.510 81 S HA 0.304 4.774 4.470 0.000 0.000 0.279 81 S C -1.546 172.876 174.600 -0.297 0.000 1.284 81 S CA -1.282 56.601 58.200 -0.529 0.000 1.059 81 S CB 0.786 63.856 63.200 -0.217 0.000 0.901 81 S HN 0.144 nan 8.310 nan 0.000 0.491 82 P HA -0.095 nan 4.420 nan 0.000 0.218 82 P C -0.130 176.744 177.300 -0.710 0.000 1.146 82 P CA 1.367 63.998 63.100 -0.782 0.000 0.813 82 P CB 0.026 31.025 31.700 -1.168 0.000 0.778 83 Y N -4.994 115.205 120.300 -0.168 0.000 2.467 83 Y HA 0.263 4.813 4.550 0.000 0.000 0.250 83 Y C 0.768 176.680 175.900 0.020 0.000 1.155 83 Y CA -1.615 56.423 58.100 -0.103 0.000 1.249 83 Y CB -1.114 37.291 38.460 -0.091 0.000 1.146 83 Y HN -0.103 nan 8.280 nan 0.000 0.524 84 W N 3.478 124.810 121.300 0.053 0.000 2.347 84 W HA 0.126 4.786 4.660 0.000 0.000 0.333 84 W C -0.307 176.189 176.519 -0.039 0.000 1.383 84 W CA 0.886 58.244 57.345 0.023 0.000 1.283 84 W CB 0.108 29.515 29.460 -0.089 0.000 1.253 84 W HN 0.073 nan 8.180 nan 0.000 0.563 85 N N 3.801 122.228 118.700 -0.455 0.000 2.329 85 N HA 0.078 4.818 4.740 0.000 0.000 0.282 85 N C 0.613 175.647 175.510 -0.794 0.000 1.198 85 N CA -0.873 51.934 53.050 -0.405 0.000 0.790 85 N CB 2.033 40.422 38.487 -0.163 0.000 1.579 85 N HN 0.417 nan 8.380 nan 0.000 0.475 86 K N 1.041 121.161 120.400 -0.465 0.000 2.002 86 K HA -0.086 4.235 4.320 0.000 0.000 0.209 86 K C 1.690 178.134 176.600 -0.260 0.000 1.048 86 K CA 1.663 57.728 56.287 -0.370 0.000 0.930 86 K CB -0.247 32.242 32.500 -0.018 0.000 0.714 86 K HN 0.632 nan 8.250 nan 0.000 0.438 87 A N 0.654 123.390 122.820 -0.139 0.000 1.883 87 A HA -0.199 4.121 4.320 0.000 0.000 0.217 87 A C 2.004 179.558 177.584 -0.051 0.000 1.186 87 A CA 1.662 53.659 52.037 -0.067 0.000 0.624 87 A CB -0.737 18.246 19.000 -0.029 0.000 0.822 87 A HN 0.547 nan 8.150 nan 0.000 0.444 88 F N -0.868 118.933 119.950 -0.249 0.000 2.317 88 F HA -0.021 4.507 4.527 0.000 0.000 0.293 88 F C 2.193 177.827 175.800 -0.277 0.000 1.085 88 F CA 1.265 59.127 58.000 -0.230 0.000 1.390 88 F CB -0.124 38.745 39.000 -0.219 0.000 1.077 88 F HN 0.268 nan 8.300 nan 0.000 0.517 89 c N -0.114 118.191 118.600 -0.492 0.000 2.513 89 c HA 0.080 4.650 4.570 0.000 0.000 0.292 89 c C 1.042 174.941 174.090 -0.318 0.000 1.359 89 c CA -0.274 55.686 56.329 -0.615 0.000 1.778 89 c CB -0.850 40.937 42.510 -1.205 0.000 2.180 89 c HN 0.343 nan 8.230 nan 0.000 0.509 90 E N 1.750 121.786 120.200 -0.272 0.000 2.558 90 E HA -0.071 4.279 4.350 0.000 0.000 0.255 90 E C -0.046 176.584 176.600 0.050 0.000 0.968 90 E CA 0.437 56.894 56.400 0.094 0.000 0.939 90 E CB -0.117 29.651 29.700 0.114 0.000 0.921 90 E HN 0.629 nan 8.360 nan 0.000 0.477 91 N N 1.581 120.348 118.700 0.113 0.000 2.714 91 N HA -0.274 4.466 4.740 0.000 0.000 0.250 91 N C -0.579 174.923 175.510 -0.014 0.000 1.117 91 N CA 0.528 53.609 53.050 0.051 0.000 0.719 91 N CB -1.152 37.358 38.487 0.037 0.000 1.081 91 N HN 0.452 nan 8.380 nan 0.000 0.557 92 S N -0.248 115.428 115.700 -0.041 0.000 2.562 92 S HA 0.266 4.736 4.470 0.000 0.000 0.281 92 S C 1.227 175.786 174.600 -0.068 0.000 1.333 92 S CA 0.457 58.592 58.200 -0.107 0.000 1.052 92 S CB 1.033 64.122 63.200 -0.185 0.000 0.884 92 S HN 0.302 nan 8.310 nan 0.000 0.506 93 T N -0.359 114.141 114.554 -0.090 0.000 3.174 93 T HA 0.279 4.629 4.350 0.000 0.000 0.269 93 T C -0.930 173.731 174.700 -0.066 0.000 1.017 93 T CA -0.628 61.426 62.100 -0.077 0.000 0.899 93 T CB -0.406 68.388 68.868 -0.123 0.000 1.077 93 T HN 0.583 nan 8.240 nan 0.000 0.552 94 D N 1.689 122.036 120.400 -0.089 0.000 2.280 94 D HA 0.605 5.245 4.640 0.000 0.000 0.243 94 D C 1.098 177.357 176.300 -0.070 0.000 1.129 94 D CA -0.520 53.432 54.000 -0.080 0.000 0.848 94 D CB 1.472 42.207 40.800 -0.108 0.000 1.107 94 D HN 0.176 nan 8.370 nan 0.000 0.471 95 A N 3.028 125.827 122.820 -0.035 0.000 2.015 95 A HA -0.149 4.171 4.320 0.000 0.000 0.219 95 A C 1.581 179.132 177.584 -0.055 0.000 1.163 95 A CA 0.684 52.707 52.037 -0.024 0.000 0.646 95 A CB -0.304 18.703 19.000 0.012 0.000 0.806 95 A HN 0.585 nan 8.150 nan 0.000 0.448 96 E N 0.428 120.598 120.200 -0.051 0.000 2.511 96 E HA -0.062 4.288 4.350 0.000 0.000 0.196 96 E C 1.003 177.567 176.600 -0.059 0.000 1.066 96 E CA 0.552 56.922 56.400 -0.049 0.000 0.871 96 E CB -0.223 29.463 29.700 -0.022 0.000 0.863 96 E HN 0.585 nan 8.360 nan 0.000 0.520 97 K N 0.641 120.978 120.400 -0.104 0.000 2.426 97 K HA 0.151 4.471 4.320 0.000 0.000 0.193 97 K C 1.994 178.536 176.600 -0.097 0.000 1.028 97 K CA -0.120 56.088 56.287 -0.132 0.000 1.047 97 K CB 0.273 32.569 32.500 -0.339 0.000 0.821 97 K HN 0.025 nan 8.250 nan 0.000 0.513 98 R N 0.341 120.737 120.500 -0.173 0.000 2.090 98 R HA -0.058 4.282 4.340 0.000 0.000 0.228 98 R C -1.003 174.987 176.300 -0.517 0.000 1.110 98 R CA 0.954 56.886 56.100 -0.280 0.000 0.973 98 R CB -1.113 28.993 30.300 -0.324 0.000 0.869 98 R HN 0.081 nan 8.270 nan 0.000 0.440 99 P HA -0.149 nan 4.420 nan 0.000 0.217 99 P C 1.170 178.469 177.300 -0.002 0.000 1.148 99 P CA 1.305 64.100 63.100 -0.509 0.000 0.828 99 P CB 0.067 31.612 31.700 -0.258 0.000 0.783 100 L N -2.442 118.858 121.223 0.127 0.000 2.316 100 L HA -0.005 4.335 4.340 0.000 0.000 0.207 100 L C 2.164 179.277 176.870 0.405 0.000 1.070 100 L CA 0.869 55.894 54.840 0.308 0.000 0.820 100 L CB -0.627 41.547 42.059 0.191 0.000 0.992 100 L HN 0.000 nan 8.230 nan 0.000 0.466 101 c N 0.093 118.878 118.600 0.308 0.000 2.485 101 c HA 0.325 4.895 4.570 0.000 0.000 0.277 101 c C 1.384 175.737 174.090 0.437 0.000 1.376 101 c CA 0.389 56.919 56.329 0.335 0.000 1.759 101 c CB -1.032 41.588 42.510 0.183 0.000 1.970 101 c HN 0.723 nan 8.230 nan 0.000 0.509 102 G N 0.274 109.319 108.800 0.409 0.000 2.781 102 G HA2 -0.037 3.923 3.960 0.000 0.000 0.683 102 G HA3 -0.037 3.923 3.960 0.000 0.000 0.683 102 G C -0.760 174.325 174.900 0.309 0.000 1.390 102 G CA -0.580 44.800 45.100 0.466 0.000 0.850 102 G HN 0.379 nan 8.290 nan 0.000 0.557 103 R N 0.222 120.918 120.500 0.328 0.000 2.531 103 R HA 0.544 4.885 4.340 0.000 0.000 0.293 103 R C -0.528 175.813 176.300 0.069 0.000 1.124 103 R CA -0.383 55.801 56.100 0.139 0.000 0.945 103 R CB 1.253 31.654 30.300 0.168 0.000 1.195 103 R HN 0.714 nan 8.270 nan 0.000 0.433 104 T N 4.214 118.723 114.554 -0.075 0.000 2.817 104 T HA 0.268 4.619 4.350 0.000 0.000 0.293 104 T C 0.599 175.126 174.700 -0.289 0.000 0.964 104 T CA 0.105 62.162 62.100 -0.071 0.000 1.085 104 T CB 0.522 69.349 68.868 -0.068 0.000 0.921 104 T HN 0.417 nan 8.240 nan 0.000 0.502 105 Y N 1.084 121.327 120.300 -0.094 0.000 2.481 105 Y HA 0.291 4.841 4.550 0.000 0.000 0.258 105 Y C 0.941 176.689 175.900 -0.253 0.000 1.103 105 Y CA -0.279 57.682 58.100 -0.232 0.000 1.287 105 Y CB 0.842 39.061 38.460 -0.401 0.000 1.108 105 Y HN 0.510 nan 8.280 nan 0.000 0.529 106 D N -0.486 119.881 120.400 -0.055 0.000 2.663 106 D HA 0.407 5.047 4.640 0.000 0.000 0.233 106 D C -1.546 174.734 176.300 -0.032 0.000 1.240 106 D CA -0.493 53.477 54.000 -0.051 0.000 0.774 106 D CB 1.680 42.476 40.800 -0.007 0.000 1.443 106 D HN 0.034 nan 8.370 nan 0.000 0.441 107 I N -0.983 119.572 120.570 -0.025 0.000 2.722 107 I HA 0.761 4.931 4.170 0.000 0.000 0.295 107 I C -1.105 175.026 176.117 0.024 0.000 1.161 107 I CA -0.721 60.568 61.300 -0.020 0.000 1.032 107 I CB 2.251 40.222 38.000 -0.048 0.000 1.244 107 I HN 0.208 nan 8.210 nan 0.000 0.421 108 S N 3.861 119.588 115.700 0.045 0.000 2.614 108 S HA 0.528 4.998 4.470 0.000 0.000 0.275 108 S C -1.400 173.270 174.600 0.116 0.000 1.161 108 S CA -0.348 57.916 58.200 0.108 0.000 0.969 108 S CB 1.003 64.279 63.200 0.127 0.000 1.059 108 S HN 0.567 nan 8.310 nan 0.000 0.482 109 Y N 3.716 124.042 120.300 0.044 0.000 2.336 109 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 109 Y C 0.972 176.939 175.900 0.113 0.000 1.211 109 Y CA 0.379 58.499 58.100 0.033 0.000 1.346 109 Y CB 0.741 39.182 38.460 -0.032 0.000 1.271 109 Y HN 0.687 nan 8.280 nan 0.000 0.538 110 N N 4.733 123.586 118.700 0.255 0.000 2.500 110 N HA 0.091 4.831 4.740 0.000 0.000 0.236 110 N C 0.180 175.859 175.510 0.281 0.000 1.022 110 N CA 0.109 53.312 53.050 0.256 0.000 0.935 110 N CB 0.533 39.178 38.487 0.263 0.000 1.147 110 N HN 0.813 nan 8.380 nan 0.000 0.512 111 L N 2.452 123.813 121.223 0.229 0.000 2.093 111 L HA -0.210 4.130 4.340 0.000 0.000 0.208 111 L C 2.473 179.424 176.870 0.135 0.000 1.085 111 L CA 0.952 55.899 54.840 0.178 0.000 0.755 111 L CB -0.294 41.834 42.059 0.115 0.000 0.904 111 L HN 0.537 nan 8.230 nan 0.000 0.435 112 Q N 1.089 120.957 119.800 0.114 0.000 2.084 112 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 112 Q C 0.924 176.979 176.000 0.092 0.000 0.978 112 Q CA 1.861 57.716 55.803 0.087 0.000 0.844 112 Q CB -0.858 27.922 28.738 0.071 0.000 0.898 112 Q HN 0.809 nan 8.270 nan 0.000 0.426 113 N N -0.062 118.705 118.700 0.112 0.000 2.273 113 N HA 0.028 4.769 4.740 0.000 0.000 0.231 113 N C -0.553 175.028 175.510 0.119 0.000 1.134 113 N CA -0.233 52.876 53.050 0.099 0.000 0.856 113 N CB 0.069 38.605 38.487 0.082 0.000 1.068 113 N HN -0.065 nan 8.380 nan 0.000 0.510 114 N N 1.601 120.411 118.700 0.182 0.000 2.666 114 N HA -0.203 4.537 4.740 0.000 0.000 0.274 114 N C -1.177 174.460 175.510 0.212 0.000 1.043 114 N CA 0.964 54.194 53.050 0.301 0.000 0.782 114 N CB -0.616 37.999 38.487 0.213 0.000 0.912 114 N HN 0.634 nan 8.380 nan 0.000 0.556 118 I N 3.795 124.339 120.570 -0.044 0.000 2.509 118 I HA 0.692 4.862 4.170 0.000 0.000 0.293 118 I C -0.818 175.272 176.117 -0.046 0.000 1.020 118 I CA -1.362 59.907 61.300 -0.053 0.000 1.088 118 I CB 1.949 39.899 38.000 -0.083 0.000 1.267 118 I HN 0.348 nan 8.210 nan 0.000 0.430 119 V N 1.477 121.376 119.914 -0.024 0.000 2.409 119 V HA 0.584 4.704 4.120 0.000 0.000 0.291 119 V C -0.830 175.307 176.094 0.071 0.000 1.020 119 V CA -0.415 61.880 62.300 -0.007 0.000 0.848 119 V CB 1.587 33.411 31.823 0.002 0.000 0.990 119 V HN 0.756 nan 8.190 nan 0.000 0.430 120 D N 2.932 123.389 120.400 0.095 0.000 2.457 120 D HA 0.246 4.886 4.640 0.000 0.000 0.240 120 D C 0.766 177.131 176.300 0.109 0.000 1.041 120 D CA -0.365 53.725 54.000 0.151 0.000 0.861 120 D CB 2.804 43.704 40.800 0.167 0.000 1.394 120 D HN 0.698 nan 8.370 nan 0.000 0.473 121 C N 3.207 122.597 119.300 0.150 0.000 2.413 121 C HA -0.148 4.312 4.460 0.000 0.000 0.276 121 C C 1.870 176.513 174.990 -0.578 0.000 1.248 121 C CA 0.858 59.753 59.018 -0.206 0.000 1.742 121 C CB -1.153 26.284 27.740 -0.505 0.000 2.017 121 C HN 0.696 nan 8.230 nan 0.000 0.481 122 Y N -2.824 117.334 120.300 -0.237 0.000 2.462 122 Y HA 0.247 4.797 4.550 0.000 0.000 0.253 122 Y C 1.500 176.741 175.900 -1.098 0.000 1.095 122 Y CA 0.486 58.248 58.100 -0.563 0.000 1.283 122 Y CB -0.055 38.159 38.460 -0.410 0.000 1.138 122 Y HN 0.316 nan 8.280 nan 0.000 0.522 123 Y N -1.201 118.960 120.300 -0.230 0.000 2.557 123 Y HA 0.212 4.762 4.550 0.000 0.000 0.247 123 Y C 0.508 176.331 175.900 -0.127 0.000 1.164 123 Y CA -0.731 57.271 58.100 -0.164 0.000 1.218 123 Y CB -0.175 38.297 38.460 0.021 0.000 1.210 123 Y HN 0.043 nan 8.280 nan 0.000 0.529 124 H N -1.318 117.849 119.070 0.162 0.000 1.452 124 H HA -0.274 4.282 4.556 0.000 0.000 0.090 124 H C -0.322 175.035 175.328 0.049 0.000 1.710 124 H CA 0.689 56.825 56.048 0.147 0.000 1.901 124 H CB -1.183 28.748 29.762 0.283 0.000 2.257 124 H HN 0.164 nan 8.280 nan 0.000 0.961 125 L N 2.312 123.615 121.223 0.133 0.000 2.276 125 L HA 0.462 4.802 4.340 0.000 0.000 0.286 125 L C 0.402 177.214 176.870 -0.097 0.000 1.061 125 L CA 0.793 55.548 54.840 -0.141 0.000 0.807 125 L CB 0.755 42.536 42.059 -0.463 0.000 1.177 125 L HN 0.742 nan 8.230 nan 0.000 0.429 126 S N 3.733 119.372 115.700 -0.102 0.000 2.794 126 S HA 0.877 5.348 4.470 0.000 0.000 0.299 126 S C -0.982 173.508 174.600 -0.183 0.000 1.179 126 S CA -0.628 57.505 58.200 -0.111 0.000 0.838 126 S CB 1.571 64.736 63.200 -0.058 0.000 1.206 126 S HN 0.723 nan 8.310 nan 0.000 0.523 127 V N -0.363 119.398 119.914 -0.256 0.000 3.147 127 V HA 0.896 5.016 4.120 0.000 0.000 0.306 127 V C -1.570 174.318 176.094 -0.343 0.000 1.209 127 V CA -0.483 61.544 62.300 -0.455 0.000 1.023 127 V CB 1.971 33.351 31.823 -0.738 0.000 1.059 127 V HN 1.084 nan 8.190 nan 0.000 0.435 128 V N 3.455 123.137 119.914 -0.387 0.000 2.925 128 V HA 0.904 5.024 4.120 0.000 0.000 0.311 128 V C 0.497 176.426 176.094 -0.277 0.000 1.104 128 V CA 0.348 62.466 62.300 -0.303 0.000 0.954 128 V CB 2.218 33.846 31.823 -0.325 0.000 1.022 128 V HN 1.227 nan 8.190 nan 0.000 0.427 129 G N 1.614 110.299 108.800 -0.191 0.000 2.621 129 G HA2 0.352 4.313 3.960 0.000 0.000 0.271 129 G HA3 0.352 4.313 3.960 0.000 0.000 0.271 129 G C 1.257 176.158 174.900 0.001 0.000 1.236 129 G CA 0.358 45.398 45.100 -0.100 0.000 0.958 129 G HN 1.400 nan 8.290 nan 0.000 0.512 130 S N -1.144 114.616 115.700 0.100 0.000 2.420 130 S HA -0.187 4.283 4.470 0.000 0.000 0.237 130 S C 1.740 176.534 174.600 0.323 0.000 1.023 130 S CA 2.048 60.401 58.200 0.256 0.000 0.991 130 S CB -0.181 63.127 63.200 0.179 0.000 0.792 130 S HN 0.599 nan 8.310 nan 0.000 0.488 131 E N 1.034 121.304 120.200 0.116 0.000 2.442 131 E HA 0.371 4.721 4.350 0.000 0.000 0.195 131 E C 1.190 177.684 176.600 -0.177 0.000 1.030 131 E CA 0.582 57.008 56.400 0.044 0.000 0.869 131 E CB 0.093 29.787 29.700 -0.010 0.000 0.857 131 E HN 0.729 nan 8.360 nan 0.000 0.505 132 G N -0.825 107.649 108.800 -0.544 0.000 2.593 132 G HA2 0.056 4.016 3.960 0.000 0.000 0.237 132 G HA3 0.056 4.016 3.960 0.000 0.000 0.237 132 G C 0.576 175.117 174.900 -0.598 0.000 1.312 132 G CA -0.542 43.825 45.100 -1.220 0.000 0.896 132 G HN 1.043 nan 8.290 nan 0.000 0.574 133 G N -2.502 105.966 108.800 -0.553 0.000 2.526 133 G HA2 0.264 4.224 3.960 0.000 0.000 0.250 133 G HA3 0.264 4.224 3.960 0.000 0.000 0.250 133 G C -0.208 174.564 174.900 -0.214 0.000 1.289 133 G CA 0.394 45.344 45.100 -0.249 0.000 0.947 133 G HN 1.696 nan 8.290 nan 0.000 0.517 134 H N 0.623 119.702 119.070 0.014 0.000 2.764 134 H HA 0.492 5.048 4.556 0.000 0.000 0.341 134 H C 1.119 176.381 175.328 -0.110 0.000 1.072 134 H CA 0.688 56.730 56.048 -0.011 0.000 1.444 134 H CB 1.079 30.807 29.762 -0.056 0.000 1.458 134 H HN 0.966 nan 8.280 nan 0.000 0.572 135 A N 3.120 125.921 122.820 -0.031 0.000 2.332 135 A HA 0.239 4.560 4.320 0.000 0.000 0.258 135 A C 0.298 177.838 177.584 -0.073 0.000 1.087 135 A CA -0.453 51.525 52.037 -0.098 0.000 0.802 135 A CB 0.275 19.207 19.000 -0.113 0.000 1.042 135 A HN 0.690 nan 8.150 nan 0.000 0.489 136 T N 2.271 116.767 114.554 -0.096 0.000 2.743 136 T HA 0.282 4.632 4.350 0.000 0.000 0.293 136 T C 0.149 174.810 174.700 -0.066 0.000 0.945 136 T CA -0.000 62.056 62.100 -0.073 0.000 1.030 136 T CB 0.582 69.404 68.868 -0.077 0.000 0.912 136 T HN 0.663 nan 8.240 nan 0.000 0.483 137 Q N 2.887 122.670 119.800 -0.028 0.000 2.332 137 Q HA 0.279 4.619 4.340 0.000 0.000 0.263 137 Q C 0.292 176.272 176.000 -0.034 0.000 0.979 137 Q CA -0.095 55.707 55.803 -0.001 0.000 0.885 137 Q CB 0.493 29.270 28.738 0.064 0.000 1.218 137 Q HN 0.701 nan 8.270 nan 0.000 0.405 138 L N 1.869 123.039 121.223 -0.087 0.000 2.685 138 L HA 0.497 4.837 4.340 0.000 0.000 0.235 138 L C -0.026 176.748 176.870 -0.160 0.000 1.070 138 L CA 0.017 54.739 54.840 -0.196 0.000 0.888 138 L CB 0.873 42.654 42.059 -0.464 0.000 1.203 138 L HN 0.616 nan 8.230 nan 0.000 0.499 139 A N -0.534 122.254 122.820 -0.052 0.000 2.577 139 A HA 0.515 4.835 4.320 0.000 0.000 0.297 139 A C 0.076 177.766 177.584 0.177 0.000 1.060 139 A CA 0.169 52.257 52.037 0.085 0.000 0.697 139 A CB 0.839 19.964 19.000 0.208 0.000 1.281 139 A HN 0.088 nan 8.150 nan 0.000 0.402 140 T N -2.130 112.379 114.554 -0.074 0.000 3.043 140 T HA 0.534 4.884 4.350 0.000 0.000 0.272 140 T C 0.463 174.540 174.700 -1.039 0.000 0.990 140 T CA 0.745 62.614 62.100 -0.386 0.000 0.897 140 T CB -0.548 68.139 68.868 -0.301 0.000 1.111 140 T HN 2.177 nan 8.240 nan 0.000 0.529 141 S N -0.467 114.531 115.700 -1.170 0.000 2.615 141 S HA 0.683 5.153 4.470 0.000 0.000 0.268 141 S C -1.933 172.251 174.600 -0.694 0.000 1.146 141 S CA -0.623 56.800 58.200 -1.296 0.000 0.818 141 S CB 1.787 64.624 63.200 -0.605 0.000 1.111 141 S HN 0.595 nan 8.310 nan 0.000 0.465 142 V N 1.096 120.774 119.914 -0.393 0.000 2.808 142 V HA 0.612 4.733 4.120 0.000 0.000 0.308 142 V C -1.127 174.934 176.094 -0.055 0.000 1.099 142 V CA -0.090 62.166 62.300 -0.072 0.000 0.920 142 V CB 1.541 33.440 31.823 0.128 0.000 1.014 142 V HN 1.140 nan 8.190 nan 0.000 0.425 143 D N 4.409 124.791 120.400 -0.029 0.000 2.870 143 D HA -0.163 4.477 4.640 0.000 0.000 0.228 143 D C 1.123 177.399 176.300 -0.040 0.000 1.147 143 D CA 2.196 56.183 54.000 -0.022 0.000 0.757 143 D CB -1.223 39.574 40.800 -0.006 0.000 1.091 143 D HN 1.763 nan 8.370 nan 0.000 0.429 144 G N -2.105 106.656 108.800 -0.065 0.000 2.184 144 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 144 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 144 G C 0.337 175.185 174.900 -0.088 0.000 0.975 144 G CA 0.366 45.424 45.100 -0.071 0.000 0.642 144 G HN 0.722 nan 8.290 nan 0.000 0.536 145 V N 2.069 121.921 119.914 -0.103 0.000 2.334 145 V HA 0.444 4.564 4.120 0.000 0.000 0.281 145 V C -1.812 174.176 176.094 -0.177 0.000 1.016 145 V CA -1.745 60.496 62.300 -0.099 0.000 0.832 145 V CB 1.757 33.552 31.823 -0.046 0.000 0.999 145 V HN 0.089 nan 8.190 nan 0.000 0.439 146 P HA 0.128 nan 4.420 nan 0.000 0.266 146 P C -0.486 176.709 177.300 -0.176 0.000 1.195 146 P CA -0.126 62.802 63.100 -0.288 0.000 0.768 146 P CB 0.229 31.827 31.700 -0.171 0.000 0.838 147 F N 2.148 122.025 119.950 -0.122 0.000 2.518 147 F HA 0.167 4.694 4.527 0.000 0.000 0.359 147 F C 1.695 177.531 175.800 0.061 0.000 1.118 147 F CA 0.234 58.225 58.000 -0.015 0.000 1.287 147 F CB 0.235 39.260 39.000 0.043 0.000 1.132 147 F HN 0.274 nan 8.300 nan 0.000 0.587 148 K N 1.258 121.846 120.400 0.314 0.000 2.350 148 K HA 0.084 4.405 4.320 0.000 0.000 0.196 148 K C -0.819 175.923 176.600 0.237 0.000 1.084 148 K CA 0.485 56.903 56.287 0.219 0.000 0.967 148 K CB 0.339 32.925 32.500 0.143 0.000 0.950 148 K HN 0.619 nan 8.250 nan 0.000 0.512 149 W N 1.892 123.215 121.300 0.038 0.000 1.824 149 W HA 0.285 4.945 4.660 0.000 0.000 0.304 149 W C -1.637 174.876 176.519 -0.010 0.000 1.021 149 W CA -1.498 55.813 57.345 -0.057 0.000 1.088 149 W CB -0.325 29.080 29.460 -0.091 0.000 1.089 149 W HN -0.215 nan 8.180 nan 0.000 0.296 150 L N 4.034 125.445 121.223 0.313 0.000 2.506 150 L HA -0.039 4.301 4.340 0.000 0.000 0.281 150 L C 0.536 177.522 176.870 0.194 0.000 1.228 150 L CA 0.874 55.810 54.840 0.161 0.000 0.850 150 L CB 0.342 42.453 42.059 0.088 0.000 1.110 150 L HN 0.453 nan 8.230 nan 0.000 0.496 151 Y N 1.270 121.550 120.300 -0.033 0.000 2.844 151 Y HA 0.424 4.974 4.550 0.000 0.000 0.256 151 Y C 0.405 176.317 175.900 0.020 0.000 1.134 151 Y CA 0.244 58.286 58.100 -0.096 0.000 1.209 151 Y CB 0.761 38.987 38.460 -0.390 0.000 1.418 151 Y HN 0.567 nan 8.280 nan 0.000 0.459 152 A N 0.611 123.549 122.820 0.196 0.000 2.401 152 A HA 0.739 5.060 4.320 0.000 0.000 0.310 152 A C -1.897 175.786 177.584 0.165 0.000 1.075 152 A CA -0.496 51.642 52.037 0.169 0.000 0.746 152 A CB 1.755 20.864 19.000 0.181 0.000 1.277 152 A HN 0.107 nan 8.150 nan 0.000 0.425 153 V N 0.603 120.601 119.914 0.140 0.000 3.012 153 V HA 0.876 4.996 4.120 0.000 0.000 0.307 153 V C -0.804 175.376 176.094 0.143 0.000 1.166 153 V CA 0.239 62.630 62.300 0.152 0.000 0.974 153 V CB 2.455 34.326 31.823 0.080 0.000 1.040 153 V HN 1.350 nan 8.190 nan 0.000 0.428 154 T N 3.834 118.486 114.554 0.163 0.000 2.982 154 T HA 0.585 4.935 4.350 0.000 0.000 0.321 154 T C -1.576 173.207 174.700 0.138 0.000 1.229 154 T CA -0.283 61.910 62.100 0.154 0.000 1.044 154 T CB 1.454 70.422 68.868 0.166 0.000 1.184 154 T HN 0.695 nan 8.240 nan 0.000 0.477 155 V N 4.057 124.032 119.914 0.101 0.000 2.407 155 V HA 0.400 4.520 4.120 0.000 0.000 0.278 155 V C 0.210 176.375 176.094 0.118 0.000 1.037 155 V CA -0.836 61.501 62.300 0.062 0.000 0.900 155 V CB 1.349 33.201 31.823 0.048 0.000 0.983 155 V HN 0.891 nan 8.190 nan 0.000 0.459 156 D N 4.303 124.794 120.400 0.152 0.000 2.374 156 D HA 0.106 4.746 4.640 0.000 0.000 0.240 156 D C 1.251 177.606 176.300 0.092 0.000 1.229 156 D CA -0.083 54.004 54.000 0.144 0.000 0.895 156 D CB 1.152 42.103 40.800 0.251 0.000 1.046 156 D HN 0.461 nan 8.370 nan 0.000 0.498 157 Q N 3.225 123.071 119.800 0.076 0.000 2.234 157 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 157 Q C 1.752 177.786 176.000 0.057 0.000 0.980 157 Q CA 0.964 56.809 55.803 0.070 0.000 0.869 157 Q CB -0.114 28.663 28.738 0.066 0.000 0.912 157 Q HN 0.597 nan 8.270 nan 0.000 0.436 158 R N 0.487 121.017 120.500 0.050 0.000 2.057 158 R HA -0.100 4.241 4.340 0.000 0.000 0.229 158 R C 2.233 178.562 176.300 0.047 0.000 1.136 158 R CA 1.927 58.053 56.100 0.043 0.000 0.952 158 R CB -0.067 30.253 30.300 0.034 0.000 0.848 158 R HN 0.380 nan 8.270 nan 0.000 0.430 159 T N -3.853 110.737 114.554 0.059 0.000 3.035 159 T HA 0.199 4.549 4.350 0.000 0.000 0.259 159 T C 1.432 176.150 174.700 0.030 0.000 1.078 159 T CA 0.669 62.799 62.100 0.051 0.000 1.132 159 T CB 0.457 69.369 68.868 0.072 0.000 0.900 159 T HN 0.477 nan 8.240 nan 0.000 0.480 160 G N 1.399 110.220 108.800 0.034 0.000 2.176 160 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 160 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 160 G C 0.071 174.940 174.900 -0.052 0.000 0.979 160 G CA 0.061 45.169 45.100 0.013 0.000 0.641 160 G HN 0.651 nan 8.290 nan 0.000 0.530 161 I N 0.867 121.400 120.570 -0.060 0.000 2.638 161 I HA 0.370 4.540 4.170 0.000 0.000 0.286 161 I C 0.665 176.622 176.117 -0.267 0.000 1.088 161 I CA -0.606 60.574 61.300 -0.200 0.000 1.397 161 I CB 1.461 39.314 38.000 -0.244 0.000 1.414 161 I HN -0.113 nan 8.210 nan 0.000 0.566 162 V N 6.669 126.359 119.914 -0.372 0.000 2.370 162 V HA 0.287 4.407 4.120 0.000 0.000 0.283 162 V C -0.773 175.173 176.094 -0.248 0.000 1.023 162 V CA -0.522 61.621 62.300 -0.262 0.000 0.857 162 V CB 0.845 32.498 31.823 -0.284 0.000 0.985 162 V HN 0.382 nan 8.190 nan 0.000 0.443 163 Y N 5.893 126.279 120.300 0.144 0.000 2.360 163 Y HA 0.787 5.337 4.550 0.000 0.000 0.337 163 Y C -0.006 176.051 175.900 0.262 0.000 1.039 163 Y CA -0.780 57.409 58.100 0.148 0.000 1.109 163 Y CB 1.581 40.056 38.460 0.026 0.000 1.201 163 Y HN 0.690 nan 8.280 nan 0.000 0.458 164 F N -1.517 118.470 119.950 0.061 0.000 2.745 164 F HA 0.833 5.360 4.527 0.000 0.000 0.316 164 F C -1.088 174.676 175.800 -0.059 0.000 1.155 164 F CA -1.096 56.897 58.000 -0.012 0.000 0.937 164 F CB 1.891 40.846 39.000 -0.074 0.000 1.361 164 F HN 0.259 nan 8.300 nan 0.000 0.472 165 T N 0.324 114.902 114.554 0.041 0.000 2.912 165 T HA 0.383 4.733 4.350 0.000 0.000 0.299 165 T C -2.259 172.401 174.700 -0.066 0.000 1.052 165 T CA -0.379 61.669 62.100 -0.086 0.000 0.996 165 T CB 1.658 70.512 68.868 -0.024 0.000 1.070 165 T HN 0.776 nan 8.240 nan 0.000 0.465 166 D N 1.927 122.251 120.400 -0.127 0.000 2.502 166 D HA 0.315 4.955 4.640 0.000 0.000 0.249 166 D C 1.310 177.546 176.300 -0.108 0.000 1.092 166 D CA -0.643 53.309 54.000 -0.080 0.000 0.839 166 D CB 1.827 42.605 40.800 -0.036 0.000 1.264 166 D HN 0.297 nan 8.370 nan 0.000 0.511 167 V N 1.726 121.523 119.914 -0.195 0.000 2.871 167 V HA 0.212 4.332 4.120 0.000 0.000 0.256 167 V C 0.694 176.720 176.094 -0.114 0.000 1.082 167 V CA 1.098 63.210 62.300 -0.313 0.000 1.105 167 V CB -0.132 31.221 31.823 -0.784 0.000 0.713 167 V HN 0.372 nan 8.190 nan 0.000 0.473 168 S N -0.959 114.755 115.700 0.024 0.000 2.596 168 S HA 0.515 4.985 4.470 0.000 0.000 0.270 168 S C 0.545 175.202 174.600 0.096 0.000 1.155 168 S CA 0.206 58.461 58.200 0.090 0.000 0.827 168 S CB 1.832 65.150 63.200 0.196 0.000 1.130 168 S HN 0.690 nan 8.310 nan 0.000 0.467 169 T N 0.759 115.344 114.554 0.051 0.000 3.022 169 T HA 0.347 4.697 4.350 0.000 0.000 0.250 169 T C 1.409 176.080 174.700 -0.049 0.000 1.060 169 T CA 0.036 62.152 62.100 0.026 0.000 1.013 169 T CB -0.221 68.653 68.868 0.010 0.000 0.982 169 T HN 0.441 nan 8.240 nan 0.000 0.508 170 L N -1.524 119.615 121.223 -0.140 0.000 2.445 170 L HA 0.434 4.774 4.340 0.000 0.000 0.207 170 L C -0.045 176.544 176.870 -0.468 0.000 1.053 170 L CA 0.072 54.651 54.840 -0.435 0.000 0.841 170 L CB 0.175 41.741 42.059 -0.821 0.000 1.074 170 L HN 0.190 nan 8.230 nan 0.000 0.479 171 Y N 0.749 121.117 120.300 0.113 0.000 2.429 171 Y HA 0.370 4.920 4.550 0.000 0.000 0.342 171 Y C -0.208 175.798 175.900 0.175 0.000 1.004 171 Y CA -1.887 56.290 58.100 0.128 0.000 1.075 171 Y CB 1.144 39.690 38.460 0.143 0.000 1.214 171 Y HN 0.069 nan 8.280 nan 0.000 0.455 172 D N -1.069 119.462 120.400 0.219 0.000 2.592 172 D HA 0.204 4.844 4.640 0.000 0.000 0.259 172 D C 0.511 176.557 176.300 -0.424 0.000 1.144 172 D CA -0.501 53.459 54.000 -0.066 0.000 1.080 172 D CB 0.481 41.136 40.800 -0.243 0.000 1.225 172 D HN 0.424 nan 8.370 nan 0.000 0.619 173 D N -0.780 118.855 120.400 -1.276 0.000 4.228 173 D HA -0.279 4.361 4.640 0.000 0.000 0.194 173 D C 1.170 177.270 176.300 -0.333 0.000 1.356 173 D CA 2.035 55.416 54.000 -1.033 0.000 0.871 173 D CB -0.026 40.557 40.800 -0.362 0.000 0.889 173 D HN 0.556 nan 8.370 nan 0.000 0.585 174 R N -1.233 119.208 120.500 -0.100 0.000 2.515 174 R HA 0.429 4.770 4.340 0.000 0.000 0.294 174 R C 1.153 177.482 176.300 0.049 0.000 1.021 174 R CA 0.465 56.574 56.100 0.015 0.000 1.081 174 R CB 0.479 30.810 30.300 0.052 0.000 1.263 174 R HN 0.077 nan 8.270 nan 0.000 0.557 175 G N 0.302 109.138 108.800 0.059 0.000 3.969 175 G HA2 0.144 4.105 3.960 0.000 0.000 0.291 175 G HA3 0.144 4.105 3.960 0.000 0.000 0.291 175 G C 0.899 175.828 174.900 0.047 0.000 1.016 175 G CA -0.294 44.859 45.100 0.088 0.000 0.819 175 G HN 0.037 nan 8.290 nan 0.000 0.493 176 V N 0.501 120.477 119.914 0.104 0.000 2.287 176 V HA -0.281 3.839 4.120 0.000 0.000 0.248 176 V C 2.830 178.931 176.094 0.011 0.000 1.053 176 V CA 2.363 64.733 62.300 0.116 0.000 1.027 176 V CB -0.445 31.469 31.823 0.152 0.000 0.646 176 V HN 0.463 nan 8.190 nan 0.000 0.447 177 Q N 0.286 120.092 119.800 0.010 0.000 2.077 177 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 177 Q C 2.211 178.158 176.000 -0.088 0.000 0.989 177 Q CA 2.176 57.979 55.803 -0.001 0.000 0.853 177 Q CB -0.413 28.347 28.738 0.036 0.000 0.907 177 Q HN 0.682 nan 8.270 nan 0.000 0.418 178 Q N 0.228 119.902 119.800 -0.210 0.000 2.061 178 Q HA -0.029 4.312 4.340 0.000 0.000 0.204 178 Q C 0.740 176.432 176.000 -0.513 0.000 0.984 178 Q CA 1.105 56.633 55.803 -0.458 0.000 0.846 178 Q CB -0.427 27.777 28.738 -0.890 0.000 0.902 178 Q HN 0.451 nan 8.270 nan 0.000 0.421 182 T N -1.353 113.202 114.554 0.002 0.000 3.100 182 T HA 0.188 4.538 4.350 0.000 0.000 0.253 182 T C 0.860 175.613 174.700 0.088 0.000 1.118 182 T CA 1.141 63.275 62.100 0.057 0.000 1.058 182 T CB 0.310 69.245 68.868 0.112 0.000 0.953 182 T HN 0.087 nan 8.240 nan 0.000 0.515 183 S N 1.213 116.968 115.700 0.092 0.000 3.783 183 S HA -0.169 4.301 4.470 0.000 0.000 0.360 183 S C -0.239 174.497 174.600 0.226 0.000 1.006 183 S CA 0.454 58.756 58.200 0.171 0.000 1.115 183 S CB -2.378 60.929 63.200 0.178 0.000 0.893 183 S HN 0.867 nan 8.310 nan 0.000 0.475 184 D N 1.490 121.996 120.400 0.177 0.000 2.520 184 D HA 0.150 4.790 4.640 0.000 0.000 0.243 184 D C 0.329 176.735 176.300 0.175 0.000 1.160 184 D CA 0.943 55.054 54.000 0.186 0.000 0.877 184 D CB 0.398 41.339 40.800 0.235 0.000 1.150 184 D HN 0.479 nan 8.370 nan 0.000 0.494 185 K N 2.033 122.470 120.400 0.061 0.000 3.163 185 K HA 0.182 4.502 4.320 0.000 0.000 0.186 185 K C -0.009 176.580 176.600 -0.019 0.000 1.111 185 K CA -0.274 55.991 56.287 -0.037 0.000 0.918 185 K CB 0.128 32.453 32.500 -0.291 0.000 1.059 185 K HN 0.415 nan 8.250 nan 0.000 0.558 186 T N -2.781 111.786 114.554 0.022 0.000 3.200 186 T HA 0.267 4.617 4.350 0.000 0.000 0.284 186 T C 0.843 175.547 174.700 0.006 0.000 1.009 186 T CA -0.465 61.642 62.100 0.012 0.000 0.907 186 T CB 0.700 69.581 68.868 0.022 0.000 1.120 186 T HN 0.230 nan 8.240 nan 0.000 0.534 187 G N 1.277 110.073 108.800 -0.006 0.000 2.614 187 G HA2 0.521 4.481 3.960 0.000 0.000 0.239 187 G HA3 0.521 4.481 3.960 0.000 0.000 0.239 187 G C -0.474 174.400 174.900 -0.043 0.000 1.240 187 G CA -0.677 44.401 45.100 -0.037 0.000 0.842 187 G HN 0.501 nan 8.290 nan 0.000 0.584 188 R N -0.403 120.058 120.500 -0.065 0.000 2.725 188 R HA 0.533 4.873 4.340 0.000 0.000 0.277 188 R C -1.024 175.183 176.300 -0.155 0.000 0.987 188 R CA -0.807 55.243 56.100 -0.083 0.000 0.901 188 R CB 2.152 32.433 30.300 -0.032 0.000 1.207 188 R HN 0.429 nan 8.270 nan 0.000 0.463 192 Y N 1.942 122.293 120.300 0.086 0.000 2.377 192 Y HA 0.407 4.957 4.550 0.000 0.000 0.339 192 Y C -1.183 174.666 175.900 -0.086 0.000 1.011 192 Y CA -0.655 57.491 58.100 0.076 0.000 1.093 192 Y CB 1.901 40.422 38.460 0.102 0.000 1.201 192 Y HN 0.767 nan 8.280 nan 0.000 0.455 193 D N 8.337 128.246 120.400 -0.817 0.000 2.438 193 D HA 0.290 4.930 4.640 0.000 0.000 0.257 193 D C -2.166 173.713 176.300 -0.701 0.000 1.148 193 D CA -2.218 51.441 54.000 -0.569 0.000 0.902 193 D CB 1.857 42.465 40.800 -0.320 0.000 1.062 193 D HN 0.336 nan 8.370 nan 0.000 0.518 194 P HA -0.248 nan 4.420 nan 0.000 0.217 194 P C 1.577 178.802 177.300 -0.125 0.000 1.158 194 P CA 1.751 64.749 63.100 -0.170 0.000 0.887 194 P CB 0.196 31.924 31.700 0.046 0.000 0.792 195 S N -1.364 114.271 115.700 -0.109 0.000 2.356 195 S HA -0.162 4.308 4.470 0.000 0.000 0.223 195 S C 1.948 176.505 174.600 -0.072 0.000 1.032 195 S CA 2.180 60.344 58.200 -0.059 0.000 1.005 195 S CB -2.096 61.081 63.200 -0.038 0.000 0.867 195 S HN 0.329 nan 8.310 nan 0.000 0.449 196 T N -1.379 113.103 114.554 -0.120 0.000 3.081 196 T HA 0.268 4.618 4.350 0.000 0.000 0.255 196 T C 0.710 175.354 174.700 -0.094 0.000 1.113 196 T CA 0.436 62.482 62.100 -0.090 0.000 1.082 196 T CB -0.642 68.178 68.868 -0.080 0.000 0.939 196 T HN 0.505 nan 8.240 nan 0.000 0.506 197 K N 0.569 120.858 120.400 -0.186 0.000 3.209 197 K HA -0.155 4.165 4.320 0.000 0.000 0.289 197 K C -0.418 176.170 176.600 -0.021 0.000 1.191 197 K CA 0.776 57.006 56.287 -0.095 0.000 0.851 197 K CB -1.495 31.061 32.500 0.093 0.000 1.242 197 K HN 0.644 nan 8.250 nan 0.000 0.480 198 E N 0.639 120.742 120.200 -0.162 0.000 2.191 198 E HA 0.201 4.552 4.350 0.000 0.000 0.278 198 E C -0.544 176.094 176.600 0.064 0.000 0.972 198 E CA -0.358 56.038 56.400 -0.007 0.000 0.804 198 E CB 1.361 31.047 29.700 -0.024 0.000 1.110 198 E HN -0.012 nan 8.360 nan 0.000 0.394 199 T N 2.517 117.205 114.554 0.224 0.000 2.767 199 T HA 0.324 4.674 4.350 0.000 0.000 0.288 199 T C -0.495 174.296 174.700 0.151 0.000 0.963 199 T CA -0.431 61.849 62.100 0.300 0.000 1.019 199 T CB 1.101 70.217 68.868 0.414 0.000 0.923 199 T HN 0.301 nan 8.240 nan 0.000 0.468 200 T N 3.707 118.319 114.554 0.097 0.000 2.824 200 T HA 0.455 4.805 4.350 0.000 0.000 0.282 200 T C -0.491 174.207 174.700 -0.003 0.000 0.993 200 T CA -0.724 61.400 62.100 0.040 0.000 0.967 200 T CB 1.390 70.272 68.868 0.024 0.000 0.960 200 T HN 0.382 nan 8.240 nan 0.000 0.441 201 L N 4.651 125.873 121.223 -0.002 0.000 2.319 201 L HA 0.524 4.864 4.340 0.000 0.000 0.280 201 L C -0.865 175.965 176.870 -0.067 0.000 1.099 201 L CA 0.073 54.889 54.840 -0.041 0.000 0.828 201 L CB -0.202 41.853 42.059 -0.008 0.000 1.150 201 L HN 0.586 nan 8.230 nan 0.000 0.442 205 E N 0.746 120.933 120.200 -0.023 0.000 2.297 205 E HA -0.199 4.152 4.350 0.000 0.000 0.228 205 E C -0.775 175.803 176.600 -0.037 0.000 1.213 205 E CA 0.634 57.014 56.400 -0.032 0.000 0.712 205 E CB -1.319 28.360 29.700 -0.035 0.000 1.202 205 E HN 0.324 nan 8.360 nan 0.000 0.376 206 L N 0.352 121.559 121.223 -0.028 0.000 2.395 206 L HA 0.233 4.574 4.340 0.000 0.000 0.269 206 L C 1.021 177.913 176.870 0.037 0.000 1.133 206 L CA -0.618 54.215 54.840 -0.012 0.000 0.812 206 L CB 0.463 42.500 42.059 -0.037 0.000 1.125 206 L HN 0.161 nan 8.230 nan 0.000 0.452 207 H N 2.950 121.983 119.070 -0.061 0.000 2.855 207 H HA 0.212 4.768 4.556 0.000 0.000 0.238 207 H C -0.565 174.720 175.328 -0.071 0.000 1.847 207 H CA -0.602 55.411 56.048 -0.058 0.000 1.368 207 H CB -0.552 29.172 29.762 -0.064 0.000 1.758 207 H HN 0.337 nan 8.280 nan 0.000 0.546 208 V N 3.596 123.535 119.914 0.041 0.000 5.999 208 V HA -0.174 3.946 4.120 0.000 0.000 0.275 208 V C -2.283 173.692 176.094 -0.198 0.000 0.606 208 V CA 0.205 62.426 62.300 -0.131 0.000 0.836 208 V CB -1.057 30.686 31.823 -0.134 0.000 0.869 208 V HN 0.663 nan 8.190 nan 0.000 0.497 209 P HA 0.231 nan 4.420 nan 0.000 0.244 209 P C 1.189 178.304 177.300 -0.308 0.000 1.769 209 P CA 0.845 63.827 63.100 -0.197 0.000 1.102 209 P CB 0.587 32.201 31.700 -0.143 0.000 1.937 210 G N 1.447 110.018 108.800 -0.383 0.000 2.956 210 G HA2 0.281 4.242 3.960 0.000 0.000 0.207 210 G HA3 0.281 4.242 3.960 0.000 0.000 0.207 210 G C 0.600 175.437 174.900 -0.105 0.000 1.162 210 G CA -0.054 44.714 45.100 -0.555 0.000 0.796 210 G HN 0.601 nan 8.290 nan 0.000 0.527 211 G N -1.666 107.118 108.800 -0.027 0.000 2.742 211 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 211 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 211 G C -1.515 173.413 174.900 0.047 0.000 1.436 211 G CA 0.098 45.238 45.100 0.067 0.000 0.928 211 G HN 0.832 nan 8.290 nan 0.000 0.520 212 A N 0.668 123.534 122.820 0.077 0.000 2.517 212 A HA 0.868 5.188 4.320 0.000 0.000 0.297 212 A C -1.253 176.377 177.584 0.077 0.000 1.050 212 A CA -0.546 51.523 52.037 0.052 0.000 0.694 212 A CB 2.409 21.437 19.000 0.046 0.000 1.277 212 A HN 0.913 nan 8.150 nan 0.000 0.400 213 E N 0.703 120.925 120.200 0.037 0.000 2.343 213 E HA 0.554 4.904 4.350 0.000 0.000 0.278 213 E C -1.742 174.842 176.600 -0.028 0.000 0.910 213 E CA -0.424 56.018 56.400 0.070 0.000 0.757 213 E CB 2.184 31.997 29.700 0.190 0.000 1.218 213 E HN 0.936 nan 8.360 nan 0.000 0.435 214 V N 3.258 123.155 119.914 -0.029 0.000 2.644 214 V HA 0.553 4.674 4.120 0.000 0.000 0.295 214 V C -0.176 175.826 176.094 -0.153 0.000 1.053 214 V CA 0.130 62.314 62.300 -0.194 0.000 0.987 214 V CB 1.519 33.234 31.823 -0.179 0.000 1.006 214 V HN 0.875 nan 8.190 nan 0.000 0.472 215 S N 5.035 120.443 115.700 -0.486 0.000 2.593 215 S HA 0.410 4.880 4.470 0.000 0.000 0.269 215 S C 1.273 175.725 174.600 -0.246 0.000 1.334 215 S CA 0.018 57.921 58.200 -0.495 0.000 1.015 215 S CB 1.343 63.725 63.200 -1.363 0.000 0.912 215 S HN 1.356 nan 8.310 nan 0.000 0.541 216 A N 1.129 123.844 122.820 -0.175 0.000 1.972 216 A HA -0.104 4.216 4.320 0.000 0.000 0.219 216 A C 1.596 179.123 177.584 -0.095 0.000 1.169 216 A CA 1.602 53.564 52.037 -0.125 0.000 0.635 216 A CB -0.870 18.050 19.000 -0.133 0.000 0.810 216 A HN 0.958 nan 8.150 nan 0.000 0.446 217 D N -2.579 117.757 120.400 -0.107 0.000 2.363 217 D HA 0.180 4.820 4.640 0.000 0.000 0.214 217 D C 0.448 176.721 176.300 -0.045 0.000 1.093 217 D CA 0.736 54.708 54.000 -0.047 0.000 0.837 217 D CB -0.295 40.507 40.800 0.003 0.000 0.948 217 D HN 0.120 nan 8.370 nan 0.000 0.507 218 S N -1.500 114.133 115.700 -0.111 0.000 3.361 218 S HA -0.223 4.247 4.470 0.000 0.000 0.288 218 S C 1.278 175.853 174.600 -0.042 0.000 1.269 218 S CA 0.910 59.066 58.200 -0.074 0.000 0.976 218 S CB -2.066 61.141 63.200 0.011 0.000 1.162 218 S HN 0.618 nan 8.310 nan 0.000 0.643 219 S N 0.112 115.779 115.700 -0.054 0.000 2.486 219 S HA 0.472 4.942 4.470 0.000 0.000 0.220 219 S C 0.318 175.055 174.600 0.229 0.000 1.011 219 S CA 0.326 58.614 58.200 0.147 0.000 0.921 219 S CB -0.247 63.123 63.200 0.284 0.000 0.785 219 S HN 1.002 nan 8.310 nan 0.000 0.517 220 F N -0.520 119.396 119.950 -0.055 0.000 2.645 220 F HA 0.836 5.363 4.527 0.000 0.000 0.310 220 F C -1.496 174.160 175.800 -0.240 0.000 1.102 220 F CA -1.699 56.170 58.000 -0.217 0.000 0.952 220 F CB 1.213 39.902 39.000 -0.518 0.000 1.326 220 F HN -0.168 nan 8.300 nan 0.000 0.456 221 V N 2.846 122.772 119.914 0.021 0.000 2.667 221 V HA 0.566 4.686 4.120 0.000 0.000 0.308 221 V C -0.271 175.842 176.094 0.032 0.000 1.048 221 V CA -0.879 61.359 62.300 -0.103 0.000 0.928 221 V CB 1.733 33.419 31.823 -0.230 0.000 1.004 221 V HN 0.801 nan 8.190 nan 0.000 0.444 222 L N 3.869 125.071 121.223 -0.035 0.000 2.325 222 L HA 0.802 5.142 4.340 0.000 0.000 0.278 222 L C -0.533 176.305 176.870 -0.053 0.000 1.023 222 L CA -0.785 54.015 54.840 -0.067 0.000 0.811 222 L CB 1.941 43.911 42.059 -0.147 0.000 1.249 222 L HN 0.560 nan 8.230 nan 0.000 0.431 223 V N 1.626 121.508 119.914 -0.053 0.000 2.709 223 V HA 0.832 4.952 4.120 0.000 0.000 0.308 223 V C -0.531 175.538 176.094 -0.042 0.000 1.062 223 V CA -0.390 61.885 62.300 -0.042 0.000 0.901 223 V CB 1.925 33.713 31.823 -0.058 0.000 1.003 223 V HN 0.829 nan 8.190 nan 0.000 0.425 224 A N 4.435 127.239 122.820 -0.025 0.000 2.289 224 A HA 0.677 4.997 4.320 0.000 0.000 0.298 224 A C -0.010 177.544 177.584 -0.050 0.000 1.208 224 A CA -0.439 51.580 52.037 -0.029 0.000 0.845 224 A CB 0.243 19.250 19.000 0.012 0.000 1.125 224 A HN 0.928 nan 8.150 nan 0.000 0.517 225 E N 2.555 122.716 120.200 -0.065 0.000 2.014 225 E HA 0.183 4.533 4.350 0.000 0.000 0.275 225 E C -0.108 176.418 176.600 -0.123 0.000 0.997 225 E CA -0.361 55.998 56.400 -0.068 0.000 0.804 225 E CB 0.555 30.234 29.700 -0.035 0.000 1.090 225 E HN 0.711 nan 8.360 nan 0.000 0.401 226 F N 3.505 123.284 119.950 -0.286 0.000 2.043 226 F HA -0.245 4.282 4.527 0.000 0.000 0.297 226 F C 1.411 176.881 175.800 -0.550 0.000 1.118 226 F CA 1.694 59.486 58.000 -0.347 0.000 1.202 226 F CB 0.125 38.928 39.000 -0.327 0.000 0.965 226 F HN 0.428 nan 8.300 nan 0.000 0.482 227 L N -0.965 119.919 121.223 -0.564 0.000 2.610 227 L HA -0.028 4.312 4.340 0.000 0.000 0.232 227 L C 1.681 177.995 176.870 -0.927 0.000 1.149 227 L CA 0.496 54.795 54.840 -0.901 0.000 0.872 227 L CB -0.461 40.981 42.059 -1.028 0.000 0.992 227 L HN 0.096 nan 8.230 nan 0.000 0.447 228 S N -2.383 112.923 115.700 -0.656 0.000 2.540 228 S HA 0.084 4.554 4.470 0.000 0.000 0.222 228 S C 0.093 174.588 174.600 -0.175 0.000 1.008 228 S CA -0.368 57.686 58.200 -0.243 0.000 0.939 228 S CB 0.098 63.296 63.200 -0.002 0.000 0.865 228 S HN 0.531 nan 8.310 nan 0.000 0.499 229 H N 1.843 120.791 119.070 -0.203 0.000 2.770 229 H HA -0.149 4.407 4.556 0.000 0.000 0.309 229 H C 0.030 175.271 175.328 -0.146 0.000 1.206 229 H CA 1.086 57.016 56.048 -0.196 0.000 1.147 229 H CB -1.753 27.898 29.762 -0.184 0.000 1.422 229 H HN 0.564 nan 8.280 nan 0.000 0.420 230 Q N -0.314 119.433 119.800 -0.088 0.000 2.379 230 Q HA 0.538 4.878 4.340 0.000 0.000 0.278 230 Q C -1.200 174.726 176.000 -0.123 0.000 1.068 230 Q CA -1.292 54.453 55.803 -0.097 0.000 0.816 230 Q CB 2.280 30.976 28.738 -0.071 0.000 1.387 230 Q HN 0.144 nan 8.270 nan 0.000 0.413 231 I N 2.472 122.934 120.570 -0.179 0.000 2.342 231 I HA 0.333 4.504 4.170 0.000 0.000 0.291 231 I C -0.081 175.938 176.117 -0.164 0.000 1.010 231 I CA -0.814 60.374 61.300 -0.186 0.000 1.308 231 I CB 1.112 38.916 38.000 -0.325 0.000 1.400 231 I HN 0.492 nan 8.210 nan 0.000 0.488 232 V N 6.943 126.782 119.914 -0.124 0.000 2.483 232 V HA 0.363 4.483 4.120 0.000 0.000 0.295 232 V C 0.241 176.243 176.094 -0.154 0.000 1.035 232 V CA -0.892 61.338 62.300 -0.117 0.000 0.896 232 V CB 2.176 33.961 31.823 -0.063 0.000 0.986 232 V HN 0.659 nan 8.190 nan 0.000 0.447 233 K N 3.894 124.150 120.400 -0.240 0.000 2.265 233 K HA 0.412 4.732 4.320 0.000 0.000 0.267 233 K C -1.692 174.706 176.600 -0.337 0.000 0.994 233 K CA -0.572 55.472 56.287 -0.405 0.000 0.860 233 K CB 1.059 33.091 32.500 -0.779 0.000 1.099 233 K HN 0.682 nan 8.250 nan 0.000 0.448 234 Y N 4.822 124.936 120.300 -0.310 0.000 2.328 234 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 234 Y C -1.057 174.768 175.900 -0.126 0.000 0.966 234 Y CA -0.759 57.254 58.100 -0.145 0.000 1.136 234 Y CB 0.802 39.225 38.460 -0.062 0.000 1.170 234 Y HN 0.570 nan 8.280 nan 0.000 0.470 235 W N 8.725 129.767 121.300 -0.429 0.000 2.345 235 W HA 0.164 4.824 4.660 0.000 0.000 0.308 235 W C 0.123 176.479 176.519 -0.273 0.000 1.273 235 W CA -0.259 56.949 57.345 -0.229 0.000 1.243 235 W CB 1.198 30.552 29.460 -0.177 0.000 1.260 235 W HN 0.798 nan 8.180 nan 0.000 0.509 236 L N 1.876 123.227 121.223 0.213 0.000 2.162 236 L HA -0.019 4.322 4.340 0.000 0.000 0.205 236 L C 1.008 177.989 176.870 0.185 0.000 1.086 236 L CA 1.233 56.201 54.840 0.213 0.000 0.778 236 L CB -0.171 42.001 42.059 0.188 0.000 0.928 236 L HN 0.230 nan 8.230 nan 0.000 0.446 237 E N -0.578 119.757 120.200 0.225 0.000 2.410 237 E HA 0.590 4.940 4.350 0.000 0.000 0.269 237 E C -0.232 176.423 176.600 0.091 0.000 0.937 237 E CA -0.122 56.367 56.400 0.148 0.000 0.793 237 E CB 2.066 31.846 29.700 0.134 0.000 1.314 237 E HN 0.055 nan 8.360 nan 0.000 0.447 238 G N 1.434 110.243 108.800 0.014 0.000 2.698 238 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 238 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 238 G C -1.936 172.880 174.900 -0.140 0.000 1.345 238 G CA -0.194 44.861 45.100 -0.074 0.000 0.871 238 G HN 0.474 nan 8.290 nan 0.000 0.540 239 P HA 0.063 nan 4.420 nan 0.000 0.222 239 P C 1.130 178.282 177.300 -0.245 0.000 1.153 239 P CA 1.170 64.159 63.100 -0.184 0.000 0.798 239 P CB 0.084 31.678 31.700 -0.176 0.000 0.796 240 K N 0.199 120.335 120.400 -0.439 0.000 2.546 240 K HA 0.066 4.387 4.320 0.000 0.000 0.198 240 K C 0.864 177.323 176.600 -0.236 0.000 1.028 240 K CA -0.167 55.833 56.287 -0.478 0.000 1.150 240 K CB -0.128 31.754 32.500 -1.031 0.000 0.876 240 K HN 0.062 nan 8.250 nan 0.000 0.508 241 K N 0.260 120.573 120.400 -0.145 0.000 2.448 241 K HA -0.055 4.265 4.320 0.000 0.000 0.278 241 K C 0.705 177.265 176.600 -0.067 0.000 1.009 241 K CA 1.023 57.282 56.287 -0.047 0.000 0.995 241 K CB 0.397 32.890 32.500 -0.013 0.000 0.917 241 K HN 0.405 nan 8.250 nan 0.000 0.481 242 G N 2.545 111.249 108.800 -0.161 0.000 2.179 242 G HA2 -0.221 3.740 3.960 0.000 0.000 0.260 242 G HA3 -0.221 3.740 3.960 0.000 0.000 0.260 242 G C -0.012 174.823 174.900 -0.110 0.000 0.977 242 G CA 0.515 45.548 45.100 -0.112 0.000 0.641 242 G HN 0.628 nan 8.290 nan 0.000 0.533 243 T N 0.427 114.889 114.554 -0.153 0.000 2.885 243 T HA 0.792 5.142 4.350 0.000 0.000 0.285 243 T C 0.266 174.995 174.700 0.048 0.000 1.019 243 T CA 0.429 62.534 62.100 0.008 0.000 1.010 243 T CB 1.950 70.851 68.868 0.055 0.000 1.022 243 T HN 1.337 nan 8.240 nan 0.000 0.466 244 A N 2.342 125.232 122.820 0.117 0.000 2.350 244 A HA 0.928 5.248 4.320 0.000 0.000 0.318 244 A C -0.626 177.017 177.584 0.098 0.000 1.132 244 A CA -0.803 51.300 52.037 0.112 0.000 0.811 244 A CB 1.155 20.245 19.000 0.151 0.000 1.313 244 A HN 0.929 nan 8.150 nan 0.000 0.454 245 E N -0.508 119.709 120.200 0.028 0.000 2.380 245 E HA 0.471 4.821 4.350 0.000 0.000 0.281 245 E C -1.701 174.868 176.600 -0.052 0.000 0.999 245 E CA -0.958 55.457 56.400 0.025 0.000 0.800 245 E CB 1.202 30.969 29.700 0.112 0.000 1.228 245 E HN 0.349 nan 8.360 nan 0.000 0.436 246 V N 3.421 123.311 119.914 -0.040 0.000 2.485 246 V HA -0.019 4.101 4.120 0.000 0.000 0.287 246 V C 0.904 176.939 176.094 -0.099 0.000 1.022 246 V CA 0.036 62.294 62.300 -0.071 0.000 1.067 246 V CB 0.593 32.386 31.823 -0.050 0.000 0.967 246 V HN 0.760 nan 8.190 nan 0.000 0.479 247 L N 6.459 127.588 121.223 -0.155 0.000 2.200 247 L HA 0.431 4.771 4.340 0.000 0.000 0.200 247 L C 0.539 177.304 176.870 -0.174 0.000 1.072 247 L CA 1.583 56.315 54.840 -0.180 0.000 0.787 247 L CB 0.604 42.511 42.059 -0.253 0.000 0.957 247 L HN 0.489 nan 8.230 nan 0.000 0.459 248 V N -0.591 119.185 119.914 -0.229 0.000 3.204 248 V HA 0.384 4.504 4.120 0.000 0.000 0.298 248 V C -1.500 174.464 176.094 -0.216 0.000 1.328 248 V CA -0.969 61.193 62.300 -0.231 0.000 1.035 248 V CB 2.306 33.928 31.823 -0.336 0.000 1.095 248 V HN 0.138 nan 8.190 nan 0.000 0.442 249 K N 4.278 124.582 120.400 -0.160 0.000 2.221 249 K HA 0.731 5.051 4.320 0.000 0.000 0.258 249 K C -1.437 175.092 176.600 -0.118 0.000 0.944 249 K CA -0.566 55.648 56.287 -0.121 0.000 0.823 249 K CB 2.254 34.711 32.500 -0.072 0.000 1.113 249 K HN 0.545 nan 8.250 nan 0.000 0.431 250 I N 3.529 124.043 120.570 -0.093 0.000 2.569 250 I HA 0.243 4.414 4.170 0.000 0.000 0.290 250 I C -2.504 173.607 176.117 -0.011 0.000 1.088 250 I CA -2.597 58.664 61.300 -0.065 0.000 1.047 250 I CB 2.626 40.572 38.000 -0.089 0.000 1.237 250 I HN 0.289 nan 8.210 nan 0.000 0.421 251 P HA 0.069 nan 4.420 nan 0.000 0.267 251 P C -0.850 176.484 177.300 0.057 0.000 1.209 251 P CA 0.058 63.153 63.100 -0.008 0.000 0.763 251 P CB 0.151 31.809 31.700 -0.070 0.000 0.816 252 N N 1.037 119.818 118.700 0.134 0.000 2.650 252 N HA -0.144 4.596 4.740 0.000 0.000 0.272 252 N C -2.221 173.243 175.510 -0.077 0.000 1.058 252 N CA 0.057 52.883 53.050 -0.374 0.000 0.765 252 N CB -1.009 37.311 38.487 -0.279 0.000 0.902 252 N HN 0.386 nan 8.380 nan 0.000 0.551 253 P HA 0.211 nan 4.420 nan 0.000 0.286 253 P C 0.543 177.953 177.300 0.183 0.000 1.269 253 P CA 0.026 63.170 63.100 0.073 0.000 0.787 253 P CB 1.409 33.114 31.700 0.009 0.000 0.920 254 G N 3.118 111.984 108.800 0.109 0.000 3.134 254 G HA2 0.181 4.142 3.960 0.000 0.000 0.158 254 G HA3 0.181 4.142 3.960 0.000 0.000 0.158 254 G C -0.052 174.884 174.900 0.061 0.000 1.334 254 G CA -0.550 44.581 45.100 0.052 0.000 1.001 254 G HN 0.428 nan 8.290 nan 0.000 0.600 255 N N 0.062 118.807 118.700 0.075 0.000 2.292 255 N HA 0.075 4.815 4.740 0.000 0.000 0.242 255 N C -0.467 175.138 175.510 0.158 0.000 1.243 255 N CA 0.644 53.770 53.050 0.127 0.000 0.851 255 N CB 0.529 39.093 38.487 0.129 0.000 1.093 255 N HN 0.236 nan 8.380 nan 0.000 0.450 256 I N 1.744 122.422 120.570 0.180 0.000 2.436 256 I HA 0.286 4.456 4.170 0.000 0.000 0.289 256 I C -0.281 175.981 176.117 0.240 0.000 1.010 256 I CA -0.776 60.662 61.300 0.230 0.000 1.098 256 I CB 1.512 39.638 38.000 0.210 0.000 1.266 256 I HN 0.011 nan 8.210 nan 0.000 0.434 257 K N 5.846 126.416 120.400 0.284 0.000 2.471 257 K HA 0.441 4.761 4.320 0.000 0.000 0.252 257 K C -0.613 176.141 176.600 0.256 0.000 0.938 257 K CA -0.828 55.618 56.287 0.264 0.000 0.796 257 K CB 2.461 35.108 32.500 0.244 0.000 1.161 257 K HN 0.543 nan 8.250 nan 0.000 0.425 258 R N 2.128 122.743 120.500 0.190 0.000 2.679 258 R HA 0.004 4.344 4.340 0.000 0.000 0.268 258 R C 0.393 176.664 176.300 -0.049 0.000 1.044 258 R CA 0.276 56.325 56.100 -0.085 0.000 1.105 258 R CB 0.402 30.633 30.300 -0.115 0.000 0.989 258 R HN 0.771 nan 8.270 nan 0.000 0.447 259 N N 2.190 120.806 118.700 -0.141 0.000 2.741 259 N HA 0.213 4.953 4.740 0.000 0.000 0.310 259 N C 0.131 175.553 175.510 -0.146 0.000 1.295 259 N CA -0.182 52.836 53.050 -0.055 0.000 0.893 259 N CB 0.664 39.191 38.487 0.066 0.000 1.247 259 N HN 0.457 nan 8.380 nan 0.000 0.596 260 A N -0.762 121.984 122.820 -0.123 0.000 2.070 260 A HA -0.114 4.206 4.320 0.000 0.000 0.220 260 A C 1.039 178.508 177.584 -0.191 0.000 1.159 260 A CA 1.366 53.316 52.037 -0.144 0.000 0.656 260 A CB -0.659 18.260 19.000 -0.135 0.000 0.800 260 A HN 0.694 nan 8.150 nan 0.000 0.453 261 D N -1.363 118.890 120.400 -0.245 0.000 2.317 261 D HA 0.183 4.823 4.640 0.000 0.000 0.211 261 D C 1.474 177.467 176.300 -0.512 0.000 0.966 261 D CA 1.267 55.040 54.000 -0.378 0.000 0.876 261 D CB 0.101 40.614 40.800 -0.479 0.000 0.927 261 D HN 0.605 nan 8.370 nan 0.000 0.519 262 G N 0.220 108.742 108.800 -0.464 0.000 2.176 262 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 262 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 262 G C 0.187 174.669 174.900 -0.696 0.000 0.986 262 G CA -0.108 44.696 45.100 -0.494 0.000 0.643 262 G HN 0.454 nan 8.290 nan 0.000 0.522 263 H N -1.340 117.352 119.070 -0.630 0.000 2.490 263 H HA 0.684 5.240 4.556 0.000 0.000 0.354 263 H C -0.457 174.213 175.328 -1.097 0.000 1.365 263 H CA -0.406 55.197 56.048 -0.740 0.000 1.413 263 H CB 0.707 30.204 29.762 -0.441 0.000 1.631 263 H HN 0.096 nan 8.280 nan 0.000 0.607 264 F N -0.106 119.572 119.950 -0.453 0.000 2.547 264 F HA 0.223 4.750 4.527 0.000 0.000 0.316 264 F C -1.048 174.363 175.800 -0.649 0.000 1.121 264 F CA -0.758 56.874 58.000 -0.613 0.000 0.911 264 F CB 1.094 39.455 39.000 -1.066 0.000 1.179 264 F HN 0.353 nan 8.300 nan 0.000 0.443 265 W N 3.211 124.485 121.300 -0.042 0.000 2.573 265 W HA 0.762 5.422 4.660 0.000 0.000 0.326 265 W C -0.987 175.623 176.519 0.151 0.000 1.049 265 W CA -0.988 56.388 57.345 0.051 0.000 1.220 265 W CB 1.951 31.449 29.460 0.063 0.000 1.373 265 W HN 0.347 nan 8.180 nan 0.000 0.507 266 V N 3.498 123.720 119.914 0.513 0.000 3.007 266 V HA 0.622 4.742 4.120 0.000 0.000 0.311 266 V C -0.436 175.863 176.094 0.341 0.000 1.120 266 V CA -0.841 61.697 62.300 0.397 0.000 0.980 266 V CB 2.197 34.279 31.823 0.431 0.000 1.033 266 V HN 0.495 nan 8.190 nan 0.000 0.429 267 S N 3.702 119.486 115.700 0.139 0.000 2.537 267 S HA 0.611 5.082 4.470 0.000 0.000 0.275 267 S C -0.205 174.397 174.600 0.003 0.000 1.272 267 S CA -0.233 57.913 58.200 -0.090 0.000 1.050 267 S CB 1.396 63.984 63.200 -1.019 0.000 0.961 267 S HN 1.193 nan 8.310 nan 0.000 0.496 268 S N 2.220 118.036 115.700 0.194 0.000 2.640 268 S HA 0.463 4.933 4.470 0.000 0.000 0.320 268 S C -0.552 174.203 174.600 0.259 0.000 1.097 268 S CA -0.727 57.581 58.200 0.180 0.000 1.092 268 S CB 0.492 63.793 63.200 0.169 0.000 0.988 268 S HN 0.694 nan 8.310 nan 0.000 0.470 269 S N 4.158 119.979 115.700 0.202 0.000 3.315 269 S HA 0.174 4.644 4.470 0.000 0.000 0.195 269 S C 0.008 174.672 174.600 0.106 0.000 1.394 269 S CA -0.520 57.815 58.200 0.224 0.000 0.983 269 S CB 0.032 63.425 63.200 0.322 0.000 1.370 269 S HN 0.855 nan 8.310 nan 0.000 0.491 270 E N 2.560 122.806 120.200 0.076 0.000 2.463 270 E HA -0.071 4.279 4.350 0.000 0.000 0.248 270 E C -0.356 176.237 176.600 -0.011 0.000 1.106 270 E CA 0.231 56.641 56.400 0.016 0.000 0.946 270 E CB 0.276 29.982 29.700 0.009 0.000 0.971 270 E HN 0.470 nan 8.360 nan 0.000 0.478 271 E N 5.418 125.613 120.200 -0.009 0.000 1.858 271 E HA 0.010 4.360 4.350 0.000 0.000 0.267 271 E C 0.743 177.336 176.600 -0.011 0.000 1.215 271 E CA -0.177 56.226 56.400 0.004 0.000 0.952 271 E CB 0.488 30.228 29.700 0.066 0.000 1.058 271 E HN 0.659 nan 8.360 nan 0.000 0.407 272 L N 1.752 122.969 121.223 -0.010 0.000 2.456 272 L HA -0.107 4.233 4.340 0.000 0.000 0.224 272 L C 0.944 177.811 176.870 -0.005 0.000 1.148 272 L CA 0.699 55.531 54.840 -0.013 0.000 0.825 272 L CB -0.027 42.029 42.059 -0.005 0.000 0.937 272 L HN 0.351 nan 8.230 nan 0.000 0.450 273 D N 0.044 120.452 120.400 0.012 0.000 2.402 273 D HA 0.135 4.775 4.640 0.000 0.000 0.216 273 D C 1.379 177.695 176.300 0.027 0.000 1.128 273 D CA 0.670 54.683 54.000 0.022 0.000 0.833 273 D CB 0.832 41.655 40.800 0.039 0.000 0.971 273 D HN 0.283 nan 8.370 nan 0.000 0.503 274 G N 2.497 111.307 108.800 0.016 0.000 2.198 274 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 274 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 274 G C 0.230 175.162 174.900 0.053 0.000 1.025 274 G CA 0.667 45.780 45.100 0.021 0.000 0.769 274 G HN 0.533 nan 8.290 nan 0.000 0.507 278 G N 1.085 109.979 108.800 0.156 0.000 2.531 278 G HA2 0.419 4.380 3.960 0.000 0.000 0.253 278 G HA3 0.419 4.380 3.960 0.000 0.000 0.253 278 G C 0.154 175.098 174.900 0.072 0.000 1.439 278 G CA -0.732 44.429 45.100 0.100 0.000 1.056 278 G HN 0.003 nan 8.290 nan 0.000 0.555 279 R N -1.487 119.040 120.500 0.045 0.000 2.594 279 R HA 0.426 4.767 4.340 0.000 0.000 0.272 279 R C -0.859 175.440 176.300 -0.001 0.000 1.074 279 R CA -0.175 55.941 56.100 0.027 0.000 1.105 279 R CB 1.142 31.456 30.300 0.023 0.000 1.008 279 R HN 0.142 nan 8.270 nan 0.000 0.472 280 V N 1.726 121.628 119.914 -0.020 0.000 2.709 280 V HA 0.164 4.284 4.120 0.000 0.000 0.308 280 V C -0.815 175.277 176.094 -0.003 0.000 1.062 280 V CA -0.660 61.598 62.300 -0.070 0.000 0.901 280 V CB 2.070 33.739 31.823 -0.257 0.000 1.003 280 V HN 0.701 nan 8.190 nan 0.000 0.425 281 D N 5.184 125.594 120.400 0.017 0.000 2.404 281 D HA 0.414 5.054 4.640 0.000 0.000 0.267 281 D C -2.844 173.507 176.300 0.086 0.000 1.194 281 D CA -1.771 52.255 54.000 0.044 0.000 0.910 281 D CB 1.955 42.773 40.800 0.030 0.000 1.090 281 D HN 0.256 nan 8.370 nan 0.000 0.511 282 P HA 0.376 nan 4.420 nan 0.000 0.292 282 P C -0.978 176.410 177.300 0.146 0.000 1.287 282 P CA -0.523 62.713 63.100 0.226 0.000 0.800 282 P CB 1.251 33.079 31.700 0.212 0.000 0.945 283 K N 1.216 121.781 120.400 0.274 0.000 2.477 283 K HA 0.723 5.043 4.320 0.000 0.000 0.255 283 K C -0.107 176.715 176.600 0.369 0.000 0.952 283 K CA -0.863 55.542 56.287 0.196 0.000 0.826 283 K CB 2.130 34.723 32.500 0.156 0.000 1.331 283 K HN 0.433 nan 8.250 nan 0.000 0.437 284 G N 1.482 110.457 108.800 0.292 0.000 2.332 284 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 284 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 284 G C -0.695 174.518 174.900 0.522 0.000 1.123 284 G CA -0.499 44.880 45.100 0.464 0.000 0.873 284 G HN 0.440 nan 8.290 nan 0.000 0.460 285 I N 1.287 122.162 120.570 0.507 0.000 2.466 285 I HA 0.344 4.514 4.170 0.000 0.000 0.289 285 I C -0.138 176.037 176.117 0.096 0.000 1.026 285 I CA -0.813 60.646 61.300 0.264 0.000 1.078 285 I CB 2.458 40.586 38.000 0.214 0.000 1.249 285 I HN 0.394 nan 8.210 nan 0.000 0.429 286 K N 7.420 127.573 120.400 -0.412 0.000 2.206 286 K HA 0.660 4.980 4.320 0.000 0.000 0.264 286 K C -1.304 175.111 176.600 -0.307 0.000 0.967 286 K CA -0.322 55.447 56.287 -0.862 0.000 0.844 286 K CB 1.108 32.575 32.500 -1.722 0.000 1.099 286 K HN 0.484 nan 8.250 nan 0.000 0.441 287 F N 0.454 120.231 119.950 -0.289 0.000 2.790 287 F HA 0.612 5.139 4.527 0.000 0.000 0.337 287 F C -1.095 174.647 175.800 -0.096 0.000 1.163 287 F CA -1.116 56.778 58.000 -0.178 0.000 0.997 287 F CB 0.777 39.727 39.000 -0.082 0.000 1.437 287 F HN 0.553 nan 8.300 nan 0.000 0.512 288 D N -1.228 119.264 120.400 0.153 0.000 2.585 288 D HA 0.197 4.837 4.640 0.000 0.000 0.254 288 D C 0.160 176.580 176.300 0.201 0.000 1.067 288 D CA -0.362 53.688 54.000 0.083 0.000 1.090 288 D CB 0.885 41.637 40.800 -0.081 0.000 1.408 288 D HN 0.823 nan 8.370 nan 0.000 0.554 289 E N -0.870 119.330 120.200 0.000 0.000 2.472 289 E HA -0.071 4.279 4.350 0.000 0.000 0.200 289 E C 0.125 176.498 176.600 -0.378 0.000 1.046 289 E CA 0.773 57.082 56.400 -0.151 0.000 0.871 289 E CB -0.542 29.054 29.700 -0.174 0.000 0.806 289 E HN 0.331 nan 8.360 nan 0.000 0.533 290 F N 0.262 120.265 119.950 0.088 0.000 2.668 290 F HA 0.436 4.963 4.527 0.000 0.000 0.301 290 F C 1.279 177.082 175.800 0.006 0.000 1.106 290 F CA -0.379 57.636 58.000 0.025 0.000 1.289 290 F CB 1.012 40.037 39.000 0.042 0.000 1.006 290 F HN 0.087 nan 8.300 nan 0.000 0.535 291 G N 1.327 110.215 108.800 0.147 0.000 2.246 291 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 291 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 291 G C -0.257 174.680 174.900 0.062 0.000 1.055 291 G CA -0.207 44.921 45.100 0.047 0.000 0.851 291 G HN 0.491 nan 8.290 nan 0.000 0.500 292 N N -0.028 118.749 118.700 0.128 0.000 2.419 292 N HA 0.514 5.254 4.740 0.000 0.000 0.277 292 N C 0.449 175.996 175.510 0.062 0.000 1.006 292 N CA -1.112 51.986 53.050 0.079 0.000 0.923 292 N CB 0.969 39.512 38.487 0.094 0.000 1.140 292 N HN 0.056 nan 8.380 nan 0.000 0.488 293 I N 3.321 123.905 120.570 0.023 0.000 2.533 293 I HA -0.030 4.140 4.170 0.000 0.000 0.284 293 I C 1.089 177.183 176.117 -0.038 0.000 1.109 293 I CA 0.421 61.726 61.300 0.009 0.000 1.412 293 I CB 0.165 38.163 38.000 -0.004 0.000 1.396 293 I HN 0.646 nan 8.210 nan 0.000 0.543 294 L N 3.875 125.034 121.223 -0.107 0.000 2.515 294 L HA 0.257 4.597 4.340 0.000 0.000 0.223 294 L C 0.360 177.166 176.870 -0.106 0.000 1.079 294 L CA 0.365 55.121 54.840 -0.140 0.000 0.857 294 L CB 0.132 42.030 42.059 -0.268 0.000 1.050 294 L HN 0.560 nan 8.230 nan 0.000 0.476 295 E N -0.494 119.628 120.200 -0.130 0.000 2.381 295 E HA 0.467 4.818 4.350 0.000 0.000 0.286 295 E C -1.670 174.909 176.600 -0.035 0.000 0.960 295 E CA -0.255 56.092 56.400 -0.089 0.000 0.793 295 E CB 2.421 31.992 29.700 -0.216 0.000 1.225 295 E HN -0.246 nan 8.360 nan 0.000 0.420 296 V N 4.938 124.878 119.914 0.044 0.000 2.525 296 V HA 0.539 4.660 4.120 0.000 0.000 0.299 296 V C -0.457 175.691 176.094 0.089 0.000 1.034 296 V CA -0.592 61.761 62.300 0.088 0.000 0.863 296 V CB 1.530 33.397 31.823 0.072 0.000 0.999 296 V HN 0.625 nan 8.190 nan 0.000 0.423 297 I N 6.085 126.718 120.570 0.105 0.000 2.420 297 I HA 0.383 4.553 4.170 0.000 0.000 0.282 297 I C -2.656 173.473 176.117 0.019 0.000 1.019 297 I CA -1.984 59.326 61.300 0.016 0.000 1.130 297 I CB 2.308 40.229 38.000 -0.133 0.000 1.262 297 I HN 0.371 nan 8.210 nan 0.000 0.454 298 P HA 0.161 nan 4.420 nan 0.000 0.271 298 P C -0.315 176.964 177.300 -0.035 0.000 1.220 298 P CA -0.135 62.972 63.100 0.012 0.000 0.768 298 P CB 0.553 32.274 31.700 0.035 0.000 0.848 299 L N 5.859 127.026 121.223 -0.094 0.000 2.416 299 L HA 0.229 4.569 4.340 0.000 0.000 0.272 299 L C -1.494 175.363 176.870 -0.020 0.000 1.161 299 L CA -1.508 53.246 54.840 -0.144 0.000 0.845 299 L CB 0.148 42.041 42.059 -0.278 0.000 1.119 299 L HN 0.267 nan 8.230 nan 0.000 0.464 300 P HA 0.353 nan 4.420 nan 0.000 0.279 300 P C -2.701 174.654 177.300 0.092 0.000 1.276 300 P CA -2.130 61.003 63.100 0.055 0.000 0.801 300 P CB -0.066 31.663 31.700 0.047 0.000 1.127 301 P HA 0.056 nan 4.420 nan 0.000 0.266 301 P C -1.770 175.495 177.300 -0.060 0.000 1.195 301 P CA -0.663 62.432 63.100 -0.009 0.000 0.768 301 P CB -0.662 31.033 31.700 -0.007 0.000 0.838 302 P HA 0.127 nan 4.420 nan 0.000 0.258 302 P C 0.072 177.091 177.300 -0.469 0.000 1.416 302 P CA 0.352 63.237 63.100 -0.358 0.000 0.927 302 P CB -0.118 31.323 31.700 -0.432 0.000 1.444 303 F N 0.061 119.906 119.950 -0.174 0.000 2.746 303 F HA 0.340 4.867 4.527 0.000 0.000 0.297 303 F C 1.603 177.391 175.800 -0.021 0.000 1.113 303 F CA -0.518 57.368 58.000 -0.190 0.000 1.367 303 F CB -0.567 38.247 39.000 -0.310 0.000 1.111 303 F HN -0.119 nan 8.300 nan 0.000 0.590 304 A N 0.560 123.456 122.820 0.126 0.000 2.520 304 A HA 0.395 4.715 4.320 0.000 0.000 0.235 304 A C 1.599 179.249 177.584 0.110 0.000 1.065 304 A CA 0.645 52.737 52.037 0.093 0.000 0.764 304 A CB -0.705 18.331 19.000 0.059 0.000 1.002 304 A HN 0.950 nan 8.150 nan 0.000 0.502 305 G N 0.240 109.096 108.800 0.093 0.000 2.143 305 G HA2 -0.170 3.790 3.960 0.000 0.000 0.248 305 G HA3 -0.170 3.790 3.960 0.000 0.000 0.248 305 G C -0.076 174.890 174.900 0.110 0.000 0.991 305 G CA 0.799 45.950 45.100 0.085 0.000 0.689 305 G HN 1.145 nan 8.290 nan 0.000 0.522 306 E N -0.962 119.336 120.200 0.163 0.000 2.390 306 E HA 0.378 4.728 4.350 0.000 0.000 0.280 306 E C -0.265 176.548 176.600 0.354 0.000 0.992 306 E CA -0.934 55.618 56.400 0.253 0.000 0.790 306 E CB 1.030 30.957 29.700 0.377 0.000 1.248 306 E HN 0.326 nan 8.360 nan 0.000 0.447 307 H N 1.978 121.307 119.070 0.431 0.000 2.790 307 H HA 0.241 4.797 4.556 0.000 0.000 0.358 307 H C -0.193 175.505 175.328 0.617 0.000 1.103 307 H CA 0.719 57.057 56.048 0.483 0.000 1.426 307 H CB 0.358 30.387 29.762 0.445 0.000 1.424 307 H HN 0.374 nan 8.280 nan 0.000 0.599 308 F N -0.739 119.447 119.950 0.392 0.000 2.650 308 F HA 0.376 4.903 4.527 0.000 0.000 0.320 308 F C 0.417 176.355 175.800 0.231 0.000 1.091 308 F CA -0.949 57.230 58.000 0.298 0.000 0.962 308 F CB 1.357 40.489 39.000 0.220 0.000 1.363 308 F HN 0.221 nan 8.300 nan 0.000 0.482 309 E N 0.044 120.274 120.200 0.050 0.000 2.065 309 E HA 0.038 4.388 4.350 0.000 0.000 0.191 309 E C -0.425 176.104 176.600 -0.118 0.000 0.960 309 E CA 0.734 57.105 56.400 -0.048 0.000 0.824 309 E CB 0.192 29.931 29.700 0.064 0.000 0.793 309 E HN 0.715 nan 8.360 nan 0.000 0.459 310 Q N 0.121 119.964 119.800 0.071 0.000 2.359 310 Q HA 0.523 4.863 4.340 0.000 0.000 0.274 310 Q C -1.595 174.592 176.000 0.312 0.000 1.074 310 Q CA -0.397 55.501 55.803 0.159 0.000 0.810 310 Q CB 2.107 30.956 28.738 0.185 0.000 1.342 310 Q HN 0.130 nan 8.270 nan 0.000 0.427 311 I N 2.918 123.652 120.570 0.273 0.000 2.418 311 I HA 0.419 4.589 4.170 0.000 0.000 0.287 311 I C -1.632 174.522 176.117 0.061 0.000 1.008 311 I CA -0.404 60.977 61.300 0.135 0.000 1.104 311 I CB 1.703 39.752 38.000 0.083 0.000 1.264 311 I HN 0.748 nan 8.210 nan 0.000 0.438 312 Q N 6.519 126.335 119.800 0.026 0.000 2.321 312 Q HA 0.316 4.656 4.340 0.000 0.000 0.270 312 Q C -1.148 174.850 176.000 -0.004 0.000 1.032 312 Q CA -0.651 55.203 55.803 0.084 0.000 0.784 312 Q CB 2.097 30.976 28.738 0.237 0.000 1.264 312 Q HN 0.663 nan 8.270 nan 0.000 0.448 313 E N 2.352 122.527 120.200 -0.041 0.000 2.289 313 E HA 0.147 4.498 4.350 0.000 0.000 0.278 313 E C -1.445 175.186 176.600 0.052 0.000 1.032 313 E CA -0.089 56.292 56.400 -0.032 0.000 0.854 313 E CB 0.670 30.422 29.700 0.086 0.000 1.046 313 E HN 0.497 nan 8.360 nan 0.000 0.409 314 H N 3.291 122.304 119.070 -0.095 0.000 3.083 314 H HA 0.121 4.677 4.556 0.000 0.000 0.339 314 H C -1.255 173.973 175.328 -0.166 0.000 1.020 314 H CA -0.478 55.409 56.048 -0.268 0.000 1.360 314 H CB 0.710 30.020 29.762 -0.753 0.000 1.811 314 H HN 0.526 nan 8.280 nan 0.000 0.493 315 D N 4.264 124.360 120.400 -0.507 0.000 2.686 315 D HA -0.170 4.470 4.640 0.000 0.000 0.235 315 D C 1.228 177.458 176.300 -0.117 0.000 1.160 315 D CA 2.144 55.975 54.000 -0.282 0.000 0.645 315 D CB -1.223 39.447 40.800 -0.217 0.000 1.039 315 D HN 1.165 nan 8.370 nan 0.000 0.423 316 G N -1.433 107.312 108.800 -0.092 0.000 2.189 316 G HA2 -0.325 3.636 3.960 0.000 0.000 0.267 316 G HA3 -0.325 3.636 3.960 0.000 0.000 0.267 316 G C 0.353 175.216 174.900 -0.061 0.000 0.975 316 G CA 0.693 45.766 45.100 -0.047 0.000 0.644 316 G HN 0.520 nan 8.290 nan 0.000 0.537 317 L N -0.207 120.968 121.223 -0.081 0.000 2.334 317 L HA 0.730 5.070 4.340 0.000 0.000 0.273 317 L C 0.362 177.093 176.870 -0.232 0.000 1.013 317 L CA -1.143 53.589 54.840 -0.180 0.000 0.816 317 L CB 1.812 43.718 42.059 -0.255 0.000 1.278 317 L HN -0.024 nan 8.230 nan 0.000 0.431 318 L N 2.659 123.657 121.223 -0.375 0.000 2.277 318 L HA 0.407 4.747 4.340 0.000 0.000 0.284 318 L C -0.968 175.595 176.870 -0.511 0.000 1.028 318 L CA -0.401 54.182 54.840 -0.427 0.000 0.835 318 L CB 0.559 42.296 42.059 -0.537 0.000 1.215 318 L HN 0.399 nan 8.230 nan 0.000 0.425 319 Y N 3.902 123.957 120.300 -0.408 0.000 2.335 319 Y HA 0.318 4.868 4.550 0.000 0.000 0.331 319 Y C 0.392 176.082 175.900 -0.350 0.000 1.094 319 Y CA -0.451 57.314 58.100 -0.559 0.000 1.253 319 Y CB 1.056 39.006 38.460 -0.850 0.000 1.203 319 Y HN 0.317 nan 8.280 nan 0.000 0.508 320 I N 3.982 124.421 120.570 -0.218 0.000 2.359 320 I HA 0.307 4.477 4.170 0.000 0.000 0.284 320 I C 0.522 176.768 176.117 0.215 0.000 1.018 320 I CA -0.394 60.830 61.300 -0.127 0.000 1.173 320 I CB 0.778 38.364 38.000 -0.689 0.000 1.326 320 I HN 0.696 nan 8.210 nan 0.000 0.462 321 G N 3.549 112.598 108.800 0.416 0.000 2.367 321 G HA2 0.584 4.544 3.960 0.000 0.000 0.314 321 G HA3 0.584 4.544 3.960 0.000 0.000 0.314 321 G C -0.523 174.537 174.900 0.267 0.000 1.130 321 G CA -0.200 45.093 45.100 0.321 0.000 0.864 321 G HN 0.514 nan 8.290 nan 0.000 0.486 322 T N 0.503 115.176 114.554 0.199 0.000 2.864 322 T HA 0.437 4.788 4.350 0.000 0.000 0.299 322 T C 0.378 175.060 174.700 -0.031 0.000 1.166 322 T CA -0.634 61.610 62.100 0.241 0.000 1.007 322 T CB 1.357 70.522 68.868 0.494 0.000 1.219 322 T HN 0.223 nan 8.240 nan 0.000 0.506 323 L N 1.858 122.904 121.223 -0.294 0.000 2.693 323 L HA 0.394 4.734 4.340 0.000 0.000 0.235 323 L C 0.020 176.321 176.870 -0.948 0.000 1.127 323 L CA 0.103 54.526 54.840 -0.694 0.000 0.914 323 L CB 0.138 41.624 42.059 -0.954 0.000 1.193 323 L HN 0.595 nan 8.230 nan 0.000 0.502 324 F N -2.925 117.063 119.950 0.063 0.000 2.915 324 F HA 0.269 4.796 4.527 0.000 0.000 0.347 324 F C 0.905 176.488 175.800 -0.362 0.000 1.104 324 F CA -0.695 57.282 58.000 -0.038 0.000 1.126 324 F CB 0.172 39.134 39.000 -0.064 0.000 1.145 324 F HN -0.049 nan 8.300 nan 0.000 0.541 325 H N -0.800 118.185 119.070 -0.142 0.000 2.567 325 H HA 0.526 5.082 4.556 0.000 0.000 0.345 325 H C 0.829 175.751 175.328 -0.676 0.000 1.169 325 H CA -0.110 55.795 56.048 -0.239 0.000 1.227 325 H CB 1.939 31.642 29.762 -0.098 0.000 1.607 325 H HN 0.078 nan 8.280 nan 0.000 0.534 326 G N 0.650 109.271 108.800 -0.299 0.000 3.284 326 G HA2 0.079 4.039 3.960 0.000 0.000 0.236 326 G HA3 0.079 4.039 3.960 0.000 0.000 0.236 326 G C -0.040 174.840 174.900 -0.034 0.000 1.158 326 G CA 0.032 45.001 45.100 -0.218 0.000 0.774 326 G HN 0.330 nan 8.290 nan 0.000 0.545 327 S N -0.704 115.005 115.700 0.015 0.000 2.536 327 S HA 0.475 4.945 4.470 0.000 0.000 0.287 327 S C -0.213 174.478 174.600 0.152 0.000 1.101 327 S CA -0.439 57.807 58.200 0.077 0.000 0.950 327 S CB 2.418 65.658 63.200 0.066 0.000 1.056 327 S HN -0.015 nan 8.310 nan 0.000 0.481 328 V N 2.598 122.627 119.914 0.192 0.000 2.585 328 V HA 0.419 4.539 4.120 0.000 0.000 0.296 328 V C 0.997 177.170 176.094 0.133 0.000 1.035 328 V CA 0.082 62.515 62.300 0.222 0.000 1.084 328 V CB 0.786 32.759 31.823 0.250 0.000 0.953 328 V HN 0.939 nan 8.190 nan 0.000 0.483 329 G N 5.193 114.063 108.800 0.117 0.000 2.379 329 G HA2 0.717 4.677 3.960 0.000 0.000 0.327 329 G HA3 0.717 4.677 3.960 0.000 0.000 0.327 329 G C -0.909 173.808 174.900 -0.304 0.000 1.145 329 G CA -0.530 44.586 45.100 0.026 0.000 0.905 329 G HN 0.619 nan 8.290 nan 0.000 0.466 330 I N 2.340 122.707 120.570 -0.338 0.000 2.478 330 I HA 0.289 4.459 4.170 0.000 0.000 0.287 330 I C -0.497 175.404 176.117 -0.361 0.000 1.042 330 I CA -0.599 60.378 61.300 -0.539 0.000 1.067 330 I CB 2.093 39.696 38.000 -0.663 0.000 1.233 330 I HN 0.117 nan 8.210 nan 0.000 0.431 331 L N 6.456 127.460 121.223 -0.365 0.000 2.289 331 L HA 0.594 4.934 4.340 0.000 0.000 0.285 331 L C -0.360 176.400 176.870 -0.184 0.000 1.049 331 L CA -1.018 53.682 54.840 -0.234 0.000 0.804 331 L CB 1.631 43.554 42.059 -0.226 0.000 1.195 331 L HN 0.267 nan 8.230 nan 0.000 0.428 332 V N 2.832 122.688 119.914 -0.097 0.000 2.472 332 V HA 0.404 4.524 4.120 0.000 0.000 0.290 332 V C -0.619 175.505 176.094 0.051 0.000 1.037 332 V CA -0.621 61.653 62.300 -0.044 0.000 0.908 332 V CB 1.393 33.185 31.823 -0.051 0.000 0.985 332 V HN 0.617 nan 8.190 nan 0.000 0.454 333 Y N 0.000 120.260 120.300 -0.067 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 333 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758