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 1gvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LWHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.678 174.600 0.130 0.000 1.055 1 S CA 0.000 58.224 58.200 0.041 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 A N 1.309 124.218 122.820 0.149 0.000 5.823 2 A HA -0.125 4.192 4.320 -0.005 0.000 0.273 2 A C 0.612 178.284 177.584 0.147 0.000 2.094 2 A CA 1.630 53.786 52.037 0.197 0.000 0.713 2 A CB -1.438 17.835 19.000 0.454 0.000 1.132 2 A HN 0.547 nan 8.150 nan 0.000 0.363 3 E N -2.832 117.446 120.200 0.129 0.000 3.377 3 E HA 0.105 4.452 4.350 -0.005 0.000 0.249 3 E C 1.396 178.016 176.600 0.033 0.000 1.185 3 E CA 0.416 56.861 56.400 0.075 0.000 1.577 3 E CB -0.733 28.985 29.700 0.031 0.000 2.625 3 E HN 0.496 nan 8.360 nan 0.000 0.885 4 K N 1.679 122.053 120.400 -0.043 0.000 2.228 4 K HA 0.227 4.544 4.320 -0.005 0.000 0.202 4 K C 2.192 178.680 176.600 -0.186 0.000 1.051 4 K CA 0.538 56.778 56.287 -0.079 0.000 0.960 4 K CB -0.339 32.117 32.500 -0.074 0.000 0.743 4 K HN 0.095 nan 8.250 nan 0.000 0.458 5 L N -0.070 120.931 121.223 -0.369 0.000 2.189 5 L HA -0.153 4.184 4.340 -0.005 0.000 0.214 5 L C 0.591 177.019 176.870 -0.737 0.000 1.097 5 L CA 1.026 55.476 54.840 -0.650 0.000 0.764 5 L CB -0.233 41.232 42.059 -0.990 0.000 0.900 5 L HN 0.147 nan 8.230 nan 0.000 0.436 6 F N -1.007 118.952 119.950 0.015 0.000 2.837 6 F HA 0.152 4.676 4.527 -0.006 0.000 0.298 6 F C 0.995 176.806 175.800 0.018 0.000 1.161 6 F CA -0.677 57.336 58.000 0.022 0.000 1.353 6 F CB -0.482 38.528 39.000 0.017 0.000 0.951 6 F HN -0.119 nan 8.300 nan 0.000 0.508 7 T N -1.204 113.388 114.554 0.063 0.000 2.888 7 T HA 0.548 4.895 4.350 -0.005 0.000 0.284 7 T C -2.797 171.926 174.700 0.038 0.000 1.017 7 T CA -2.645 59.486 62.100 0.053 0.000 1.022 7 T CB 2.522 71.402 68.868 0.021 0.000 1.013 7 T HN -0.198 nan 8.240 nan 0.000 0.465 8 P HA 0.333 nan 4.420 nan 0.000 0.270 8 P C -1.020 176.298 177.300 0.029 0.000 1.223 8 P CA -0.502 62.624 63.100 0.044 0.000 0.785 8 P CB 0.633 32.356 31.700 0.038 0.000 0.923 9 L N 0.793 122.043 121.223 0.044 0.000 2.505 9 L HA 0.408 4.744 4.340 -0.005 0.000 0.266 9 L C -0.646 176.253 176.870 0.048 0.000 0.954 9 L CA -0.745 54.117 54.840 0.037 0.000 0.852 9 L CB 1.890 43.971 42.059 0.036 0.000 1.282 9 L HN 0.144 nan 8.230 nan 0.000 0.403 10 K N 4.115 124.532 120.400 0.029 0.000 2.349 10 K HA 0.424 4.741 4.320 -0.005 0.000 0.288 10 K C -1.480 175.143 176.600 0.038 0.000 1.058 10 K CA -0.140 56.161 56.287 0.023 0.000 0.953 10 K CB 0.840 33.344 32.500 0.007 0.000 0.997 10 K HN 0.522 nan 8.250 nan 0.000 0.477 11 V N 5.021 124.958 119.914 0.039 0.000 2.289 11 V HA 0.280 4.397 4.120 -0.005 0.000 0.272 11 V C 0.968 177.085 176.094 0.039 0.000 1.026 11 V CA -0.011 62.329 62.300 0.067 0.000 0.807 11 V CB 0.268 32.130 31.823 0.066 0.000 1.044 11 V HN 1.118 nan 8.190 nan 0.000 0.443 12 G N 4.776 113.592 108.800 0.027 0.000 2.622 12 G HA2 -0.220 3.736 3.960 -0.005 0.000 0.307 12 G HA3 -0.220 3.736 3.960 -0.005 0.000 0.307 12 G C 1.145 176.013 174.900 -0.053 0.000 1.226 12 G CA 0.575 45.658 45.100 -0.028 0.000 0.997 12 G HN 1.428 nan 8.290 nan 0.000 0.551 13 A N -0.268 122.495 122.820 -0.094 0.000 2.168 13 A HA 0.480 4.796 4.320 -0.005 0.000 0.215 13 A C 1.503 179.053 177.584 -0.055 0.000 1.152 13 A CA 2.757 54.741 52.037 -0.087 0.000 0.716 13 A CB -0.793 18.125 19.000 -0.136 0.000 0.794 13 A HN 2.257 nan 8.150 nan 0.000 0.465 14 V N -4.882 115.004 119.914 -0.046 0.000 3.158 14 V HA 0.808 4.925 4.120 -0.005 0.000 0.315 14 V C -0.432 175.651 176.094 -0.019 0.000 1.148 14 V CA -0.602 61.678 62.300 -0.033 0.000 1.042 14 V CB 1.599 33.399 31.823 -0.038 0.000 1.101 14 V HN -0.033 nan 8.190 nan 0.000 0.448 15 T N 1.905 116.451 114.554 -0.013 0.000 2.840 15 T HA 0.771 5.117 4.350 -0.005 0.000 0.287 15 T C -0.143 174.562 174.700 0.008 0.000 0.991 15 T CA 0.159 62.261 62.100 0.003 0.000 0.964 15 T CB 1.111 69.982 68.868 0.005 0.000 0.954 15 T HN 1.320 nan 8.240 nan 0.000 0.438 16 A N 5.065 127.903 122.820 0.030 0.000 2.331 16 A HA 0.610 4.926 4.320 -0.005 0.000 0.283 16 A C -1.298 176.334 177.584 0.080 0.000 1.142 16 A CA -1.541 50.527 52.037 0.051 0.000 0.812 16 A CB 0.450 19.529 19.000 0.131 0.000 1.074 16 A HN 0.546 nan 8.150 nan 0.000 0.497 17 P HA -0.013 nan 4.420 nan 0.000 0.236 17 P C -0.359 177.010 177.300 0.116 0.000 1.177 17 P CA 0.810 63.960 63.100 0.084 0.000 0.773 17 P CB -0.092 31.652 31.700 0.073 0.000 0.878 18 N N -1.745 117.044 118.700 0.150 0.000 2.825 18 N HA 0.286 5.023 4.740 -0.005 0.000 0.253 18 N C -0.277 175.324 175.510 0.152 0.000 1.426 18 N CA -0.986 52.153 53.050 0.147 0.000 0.851 18 N CB 0.536 39.158 38.487 0.225 0.000 1.470 18 N HN -0.410 nan 8.380 nan 0.000 0.517 19 R N -0.392 120.093 120.500 -0.026 0.000 2.466 19 R HA 0.350 4.687 4.340 -0.005 0.000 0.279 19 R C -0.599 175.514 176.300 -0.312 0.000 0.976 19 R CA -0.218 55.728 56.100 -0.257 0.000 1.081 19 R CB 0.302 30.398 30.300 -0.340 0.000 1.215 19 R HN 0.341 nan 8.270 nan 0.000 0.546 20 V N 2.899 122.851 119.914 0.063 0.000 2.304 20 V HA 0.246 4.362 4.120 -0.005 0.000 0.262 20 V C -0.437 175.976 176.094 0.531 0.000 1.061 20 V CA -0.325 62.132 62.300 0.262 0.000 0.872 20 V CB 0.055 32.070 31.823 0.320 0.000 1.077 20 V HN 0.056 nan 8.190 nan 0.000 0.480 21 F N 3.564 123.552 119.950 0.064 0.000 2.399 21 F HA 0.557 5.080 4.527 -0.006 0.000 0.328 21 F C 0.369 176.176 175.800 0.012 0.000 1.084 21 F CA -2.017 55.955 58.000 -0.046 0.000 1.053 21 F CB 1.652 40.505 39.000 -0.244 0.000 1.209 21 F HN 0.337 nan 8.300 nan 0.000 0.502 22 M N 2.590 122.132 119.600 -0.098 0.000 2.080 22 M HA 0.586 5.063 4.480 -0.005 0.000 0.350 22 M C -0.375 175.876 176.300 -0.081 0.000 1.173 22 M CA -0.474 54.613 55.300 -0.355 0.000 1.052 22 M CB 0.599 32.649 32.600 -0.916 0.000 1.577 22 M HN 0.670 nan 8.290 nan 0.000 0.455 23 A N 7.547 130.403 122.820 0.060 0.000 2.425 23 A HA 0.476 4.793 4.320 -0.005 0.000 0.242 23 A C -2.448 175.171 177.584 0.058 0.000 1.077 23 A CA -1.129 50.966 52.037 0.097 0.000 0.781 23 A CB -0.629 18.448 19.000 0.129 0.000 1.020 23 A HN 0.647 nan 8.150 nan 0.000 0.494 24 P HA 0.247 nan 4.420 nan 0.000 0.267 24 P C -1.150 176.155 177.300 0.008 0.000 1.209 24 P CA 0.539 63.634 63.100 -0.008 0.000 0.763 24 P CB 0.351 31.982 31.700 -0.114 0.000 0.816 25 L N 3.120 124.370 121.223 0.045 0.000 2.457 25 L HA 0.263 4.600 4.340 -0.005 0.000 0.266 25 L C 0.483 177.375 176.870 0.037 0.000 0.979 25 L CA -0.435 54.426 54.840 0.035 0.000 0.857 25 L CB 1.721 43.804 42.059 0.041 0.000 1.213 25 L HN 0.193 nan 8.230 nan 0.000 0.418 26 T N 3.080 117.640 114.554 0.010 0.000 2.853 26 T HA 0.156 4.502 4.350 -0.005 0.000 0.298 26 T C 1.003 175.770 174.700 0.111 0.000 0.978 26 T CA -0.122 61.996 62.100 0.030 0.000 1.152 26 T CB 0.538 69.401 68.868 -0.010 0.000 0.914 26 T HN 0.427 nan 8.240 nan 0.000 0.539 27 R N 2.092 122.632 120.500 0.067 0.000 2.487 27 R HA 0.247 4.584 4.340 -0.005 0.000 0.272 27 R C 0.688 177.001 176.300 0.022 0.000 0.928 27 R CA -0.218 55.878 56.100 -0.008 0.000 1.077 27 R CB -0.323 29.871 30.300 -0.177 0.000 1.265 27 R HN 0.709 nan 8.270 nan 0.000 0.537 28 L N 1.656 122.924 121.223 0.076 0.000 3.739 28 L HA -0.287 4.050 4.340 -0.005 0.000 0.442 28 L C 0.366 177.223 176.870 -0.022 0.000 1.241 28 L CA 0.650 55.537 54.840 0.078 0.000 0.819 28 L CB -1.166 40.994 42.059 0.167 0.000 1.679 28 L HN 0.141 nan 8.230 nan 0.000 0.889 29 R N -1.031 119.398 120.500 -0.119 0.000 2.577 29 R HA 0.208 4.545 4.340 -0.005 0.000 0.344 29 R C 0.855 177.083 176.300 -0.119 0.000 1.037 29 R CA 0.019 56.006 56.100 -0.188 0.000 1.102 29 R CB 1.125 31.155 30.300 -0.450 0.000 1.313 29 R HN 0.333 nan 8.270 nan 0.000 0.561 30 S N 0.595 116.260 115.700 -0.058 0.000 2.600 30 S HA 0.298 4.764 4.470 -0.005 0.000 0.265 30 S C 0.456 175.035 174.600 -0.035 0.000 1.325 30 S CA -0.501 57.669 58.200 -0.050 0.000 1.002 30 S CB 0.566 63.755 63.200 -0.018 0.000 0.921 30 S HN 0.129 nan 8.310 nan 0.000 0.554 31 I N 2.436 122.980 120.570 -0.043 0.000 2.529 31 I HA 0.258 4.424 4.170 -0.005 0.000 0.284 31 I C 0.472 176.584 176.117 -0.008 0.000 1.082 31 I CA 0.217 61.500 61.300 -0.028 0.000 1.406 31 I CB 0.785 38.763 38.000 -0.037 0.000 1.405 31 I HN 0.658 nan 8.210 nan 0.000 0.548 32 E N 6.575 126.776 120.200 0.001 0.000 2.248 32 E HA 0.416 4.763 4.350 -0.005 0.000 0.267 32 E C -2.201 174.404 176.600 0.008 0.000 0.877 32 E CA -1.706 54.703 56.400 0.014 0.000 0.759 32 E CB 1.747 31.460 29.700 0.022 0.000 1.182 32 E HN 0.446 nan 8.360 nan 0.000 0.418 33 P HA 0.234 nan 4.420 nan 0.000 0.274 33 P C 0.454 177.765 177.300 0.018 0.000 1.231 33 P CA 0.005 63.117 63.100 0.020 0.000 0.790 33 P CB 1.120 32.831 31.700 0.019 0.000 0.951 34 G N 0.716 109.534 108.800 0.031 0.000 2.253 34 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.209 34 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.209 34 G C 0.026 174.936 174.900 0.018 0.000 0.997 34 G CA 0.109 45.223 45.100 0.024 0.000 0.640 34 G HN 0.588 nan 8.290 nan 0.000 0.496 35 D N 0.079 120.497 120.400 0.030 0.000 2.689 35 D HA -0.172 4.465 4.640 -0.005 0.000 0.237 35 D C 0.570 176.860 176.300 -0.016 0.000 1.148 35 D CA 1.600 55.624 54.000 0.040 0.000 0.656 35 D CB -1.546 39.315 40.800 0.103 0.000 1.050 35 D HN 0.788 nan 8.370 nan 0.000 0.426 36 I N -0.277 120.260 120.570 -0.055 0.000 2.353 36 I HA 0.257 4.424 4.170 -0.005 0.000 0.293 36 I C -1.972 174.028 176.117 -0.196 0.000 0.992 36 I CA -2.040 59.186 61.300 -0.124 0.000 1.268 36 I CB 1.160 39.103 38.000 -0.094 0.000 1.387 36 I HN -0.331 nan 8.210 nan 0.000 0.478 37 P HA 0.062 nan 4.420 nan 0.000 0.269 37 P C -0.380 176.763 177.300 -0.261 0.000 1.215 37 P CA -0.031 62.782 63.100 -0.479 0.000 0.780 37 P CB 0.602 31.666 31.700 -1.060 0.000 0.898 38 T N -1.386 113.070 114.554 -0.162 0.000 2.926 38 T HA 0.472 4.819 4.350 -0.005 0.000 0.289 38 T C -2.236 172.450 174.700 -0.024 0.000 1.054 38 T CA -2.276 59.778 62.100 -0.076 0.000 1.015 38 T CB 1.227 70.069 68.868 -0.043 0.000 1.167 38 T HN 0.038 nan 8.240 nan 0.000 0.526 39 P HA 0.001 nan 4.420 nan 0.000 0.218 39 P C 1.625 178.963 177.300 0.063 0.000 1.149 39 P CA 0.246 63.360 63.100 0.023 0.000 0.817 39 P CB 0.001 31.710 31.700 0.014 0.000 0.785 40 L N -1.315 119.955 121.223 0.079 0.000 2.046 40 L HA -0.098 4.238 4.340 -0.005 0.000 0.208 40 L C 2.332 179.342 176.870 0.234 0.000 1.077 40 L CA 1.827 56.754 54.840 0.146 0.000 0.747 40 L CB -1.033 41.117 42.059 0.151 0.000 0.896 40 L HN -0.104 nan 8.230 nan 0.000 0.432 41 M N -1.173 118.562 119.600 0.226 0.000 2.117 41 M HA -0.130 4.347 4.480 -0.005 0.000 0.262 41 M C 2.005 178.497 176.300 0.320 0.000 1.065 41 M CA 1.997 57.473 55.300 0.294 0.000 1.114 41 M CB -0.583 32.128 32.600 0.186 0.000 1.361 41 M HN 0.389 nan 8.290 nan 0.000 0.408 42 G N -0.472 108.461 108.800 0.222 0.000 2.418 42 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.217 42 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.217 42 G C 1.407 176.404 174.900 0.162 0.000 1.158 42 G CA 0.754 45.980 45.100 0.211 0.000 0.771 42 G HN 0.415 nan 8.290 nan 0.000 0.545 43 E N 0.223 120.491 120.200 0.113 0.000 2.051 43 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 43 E C 2.057 178.675 176.600 0.031 0.000 0.991 43 E CA 1.005 57.444 56.400 0.064 0.000 0.799 43 E CB -0.504 29.232 29.700 0.059 0.000 0.748 43 E HN 0.512 nan 8.360 nan 0.000 0.449 44 Y N 0.156 120.338 120.300 -0.196 0.000 2.128 44 Y HA -0.299 4.248 4.550 -0.005 0.000 0.284 44 Y C 2.064 177.783 175.900 -0.302 0.000 1.154 44 Y CA 2.069 59.905 58.100 -0.440 0.000 1.149 44 Y CB -0.722 37.146 38.460 -0.988 0.000 0.976 44 Y HN 0.049 nan 8.280 nan 0.000 0.505 45 Y N 0.121 120.351 120.300 -0.117 0.000 2.263 45 Y HA -0.124 4.423 4.550 -0.006 0.000 0.292 45 Y C 2.787 178.588 175.900 -0.166 0.000 1.130 45 Y CA 1.710 59.685 58.100 -0.207 0.000 1.179 45 Y CB -0.681 37.778 38.460 -0.002 0.000 0.998 45 Y HN 0.093 nan 8.280 nan 0.000 0.532 46 R N 0.594 121.129 120.500 0.058 0.000 2.096 46 R HA -0.192 4.145 4.340 -0.005 0.000 0.235 46 R C 1.955 178.242 176.300 -0.023 0.000 1.127 46 R CA 1.737 57.845 56.100 0.014 0.000 0.968 46 R CB -0.250 30.063 30.300 0.022 0.000 0.861 46 R HN 0.392 nan 8.270 nan 0.000 0.440 47 Q N -0.314 119.452 119.800 -0.057 0.000 2.226 47 Q HA -0.129 4.208 4.340 -0.005 0.000 0.204 47 Q C 1.160 177.128 176.000 -0.053 0.000 0.975 47 Q CA 1.349 57.119 55.803 -0.056 0.000 0.866 47 Q CB 0.120 28.813 28.738 -0.074 0.000 0.915 47 Q HN 0.324 nan 8.270 nan 0.000 0.440 48 R N -0.577 119.864 120.500 -0.100 0.000 2.552 48 R HA 0.262 4.599 4.340 -0.005 0.000 0.314 48 R C 1.240 177.519 176.300 -0.034 0.000 1.041 48 R CA 0.107 56.177 56.100 -0.049 0.000 1.076 48 R CB 0.479 30.661 30.300 -0.196 0.000 1.290 48 R HN 0.073 nan 8.270 nan 0.000 0.563 49 A N 0.900 123.709 122.820 -0.019 0.000 2.172 49 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 49 A C 1.974 179.567 177.584 0.014 0.000 1.154 49 A CA 1.431 53.460 52.037 -0.014 0.000 0.701 49 A CB -0.198 18.797 19.000 -0.007 0.000 0.789 49 A HN 0.356 nan 8.150 nan 0.000 0.465 50 S N -0.368 115.361 115.700 0.048 0.000 2.561 50 S HA 0.442 4.909 4.470 -0.005 0.000 0.225 50 S C 0.998 175.667 174.600 0.115 0.000 0.977 50 S CA 0.285 58.530 58.200 0.074 0.000 0.926 50 S CB -0.653 62.593 63.200 0.077 0.000 0.769 50 S HN 0.852 nan 8.310 nan 0.000 0.533 51 A N 1.193 124.081 122.820 0.113 0.000 2.520 51 A HA 0.550 4.867 4.320 -0.005 0.000 0.235 51 A C 1.623 179.249 177.584 0.069 0.000 1.065 51 A CA 0.090 52.213 52.037 0.143 0.000 0.764 51 A CB -0.447 18.500 19.000 -0.089 0.000 1.002 51 A HN 0.430 nan 8.150 nan 0.000 0.502 52 G N 0.151 109.053 108.800 0.169 0.000 2.442 52 G HA2 0.162 4.119 3.960 -0.005 0.000 0.219 52 G HA3 0.162 4.119 3.960 -0.005 0.000 0.219 52 G C 0.293 175.041 174.900 -0.254 0.000 1.141 52 G CA 1.666 46.843 45.100 0.128 0.000 0.763 52 G HN 1.202 nan 8.290 nan 0.000 0.554 53 L N -0.735 120.163 121.223 -0.541 0.000 2.565 53 L HA 0.537 4.874 4.340 -0.005 0.000 0.261 53 L C -1.401 175.169 176.870 -0.501 0.000 0.932 53 L CA -0.750 53.658 54.840 -0.720 0.000 0.878 53 L CB 1.810 43.025 42.059 -1.407 0.000 1.333 53 L HN -0.002 nan 8.230 nan 0.000 0.409 54 I N 5.609 125.986 120.570 -0.322 0.000 2.331 54 I HA 0.425 4.592 4.170 -0.005 0.000 0.292 54 I C -0.463 175.537 176.117 -0.194 0.000 0.998 54 I CA -0.410 60.742 61.300 -0.246 0.000 1.267 54 I CB 1.369 39.274 38.000 -0.157 0.000 1.386 54 I HN 0.490 nan 8.210 nan 0.000 0.476 55 I N 5.864 126.346 120.570 -0.145 0.000 2.355 55 I HA 0.176 4.343 4.170 -0.005 0.000 0.288 55 I C 0.696 176.791 176.117 -0.038 0.000 0.999 55 I CA -0.345 60.898 61.300 -0.096 0.000 1.163 55 I CB 1.600 39.576 38.000 -0.041 0.000 1.316 55 I HN 0.629 nan 8.210 nan 0.000 0.454 56 S N 5.394 121.037 115.700 -0.096 0.000 2.596 56 S HA 0.121 4.588 4.470 -0.005 0.000 0.260 56 S C 0.221 174.844 174.600 0.039 0.000 1.336 56 S CA -0.691 57.510 58.200 0.003 0.000 0.993 56 S CB 0.581 63.648 63.200 -0.222 0.000 0.923 56 S HN 0.677 nan 8.310 nan 0.000 0.567 57 E N 0.707 121.035 120.200 0.214 0.000 2.418 57 E HA 0.357 4.704 4.350 -0.005 0.000 0.261 57 E C 0.196 176.686 176.600 -0.183 0.000 1.070 57 E CA -0.472 55.960 56.400 0.053 0.000 0.931 57 E CB 0.247 30.054 29.700 0.179 0.000 0.954 57 E HN 0.827 nan 8.360 nan 0.000 0.439 58 A N 2.824 125.341 122.820 -0.504 0.000 2.546 58 A HA 0.161 4.477 4.320 -0.005 0.000 0.243 58 A C -0.164 176.954 177.584 -0.777 0.000 1.063 58 A CA 0.207 51.635 52.037 -1.016 0.000 0.757 58 A CB -0.028 17.610 19.000 -2.270 0.000 0.991 58 A HN 0.586 nan 8.150 nan 0.000 0.503 59 T N 4.040 118.309 114.554 -0.474 0.000 2.848 59 T HA 0.415 4.761 4.350 -0.005 0.000 0.285 59 T C -0.348 174.537 174.700 0.309 0.000 0.995 59 T CA -0.666 61.451 62.100 0.028 0.000 0.970 59 T CB 1.366 70.232 68.868 -0.004 0.000 0.976 59 T HN 0.736 nan 8.240 nan 0.000 0.441 60 Q N 3.046 123.140 119.800 0.491 0.000 2.330 60 Q HA 0.182 4.518 4.340 -0.005 0.000 0.279 60 Q C 1.137 177.283 176.000 0.243 0.000 1.024 60 Q CA -0.108 55.929 55.803 0.390 0.000 0.900 60 Q CB 0.725 29.642 28.738 0.300 0.000 1.221 60 Q HN 0.922 nan 8.270 nan 0.000 0.396 61 I N -1.463 119.136 120.570 0.048 0.000 3.419 61 I HA 0.024 4.191 4.170 -0.005 0.000 0.286 61 I C 0.330 176.429 176.117 -0.031 0.000 1.268 61 I CA 0.089 61.356 61.300 -0.054 0.000 1.414 61 I CB 0.159 37.934 38.000 -0.376 0.000 1.074 61 I HN 0.580 nan 8.210 nan 0.000 0.457 62 S N -0.569 115.056 115.700 -0.125 0.000 2.636 62 S HA 0.698 5.164 4.470 -0.005 0.000 0.268 62 S C 0.444 174.672 174.600 -0.620 0.000 1.159 62 S CA -0.337 57.596 58.200 -0.444 0.000 0.815 62 S CB 1.402 64.434 63.200 -0.279 0.000 1.130 62 S HN 0.088 nan 8.310 nan 0.000 0.471 63 A N 0.523 122.882 122.820 -0.768 0.000 1.930 63 A HA -0.059 4.257 4.320 -0.005 0.000 0.217 63 A C 2.078 179.521 177.584 -0.236 0.000 1.175 63 A CA 1.801 53.605 52.037 -0.388 0.000 0.627 63 A CB -1.112 17.738 19.000 -0.250 0.000 0.815 63 A HN 0.874 nan 8.150 nan 0.000 0.443 64 Q N -0.459 119.196 119.800 -0.241 0.000 2.170 64 Q HA -0.127 4.210 4.340 -0.005 0.000 0.203 64 Q C 2.026 177.775 176.000 -0.418 0.000 0.976 64 Q CA 1.292 56.979 55.803 -0.194 0.000 0.858 64 Q CB -0.304 28.395 28.738 -0.065 0.000 0.907 64 Q HN 0.616 nan 8.270 nan 0.000 0.433 65 A N 1.063 123.484 122.820 -0.666 0.000 2.121 65 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 65 A C 1.079 178.315 177.584 -0.580 0.000 1.154 65 A CA 0.412 51.815 52.037 -1.058 0.000 0.679 65 A CB -0.312 18.262 19.000 -0.709 0.000 0.795 65 A HN 0.265 nan 8.150 nan 0.000 0.458 66 K N -0.100 120.121 120.400 -0.299 0.000 2.451 66 K HA 0.232 4.549 4.320 -0.005 0.000 0.280 66 K C 0.862 177.371 176.600 -0.151 0.000 1.020 66 K CA 0.630 56.834 56.287 -0.138 0.000 1.008 66 K CB 0.264 32.756 32.500 -0.013 0.000 0.917 66 K HN 0.161 nan 8.250 nan 0.000 0.478 67 G N 3.365 112.098 108.800 -0.112 0.000 3.040 67 G HA2 0.098 4.054 3.960 -0.005 0.000 0.214 67 G HA3 0.098 4.054 3.960 -0.005 0.000 0.214 67 G C -0.887 173.894 174.900 -0.199 0.000 1.093 67 G CA -0.038 44.968 45.100 -0.156 0.000 0.931 67 G HN 0.559 nan 8.290 nan 0.000 0.632 68 Y N 0.732 121.054 120.300 0.035 0.000 2.406 68 Y HA 0.639 5.186 4.550 -0.005 0.000 0.340 68 Y C 0.299 176.256 175.900 0.094 0.000 0.975 68 Y CA -1.233 56.923 58.100 0.094 0.000 1.056 68 Y CB 2.182 40.757 38.460 0.191 0.000 1.210 68 Y HN 0.126 nan 8.280 nan 0.000 0.448 69 A N 1.782 124.712 122.820 0.185 0.000 2.454 69 A HA 0.491 4.808 4.320 -0.005 0.000 0.260 69 A C 1.226 178.899 177.584 0.148 0.000 1.106 69 A CA 0.847 52.961 52.037 0.127 0.000 0.780 69 A CB -0.692 18.347 19.000 0.065 0.000 1.044 69 A HN 1.519 nan 8.150 nan 0.000 0.498 70 G N 0.889 109.764 108.800 0.126 0.000 2.213 70 G HA2 0.176 4.133 3.960 -0.005 0.000 0.226 70 G HA3 0.176 4.133 3.960 -0.005 0.000 0.226 70 G C 0.546 175.523 174.900 0.127 0.000 0.992 70 G CA 0.158 45.318 45.100 0.100 0.000 0.632 70 G HN 2.102 nan 8.290 nan 0.000 0.511 71 A N 2.089 125.034 122.820 0.208 0.000 2.401 71 A HA 0.722 5.039 4.320 -0.005 0.000 0.259 71 A C -1.341 176.385 177.584 0.237 0.000 1.103 71 A CA -0.656 51.534 52.037 0.255 0.000 0.789 71 A CB 0.686 19.952 19.000 0.443 0.000 1.035 71 A HN 0.271 nan 8.150 nan 0.000 0.491 72 P HA 0.430 nan 4.420 nan 0.000 0.278 72 P C 0.092 177.587 177.300 0.325 0.000 1.258 72 P CA 0.003 63.242 63.100 0.230 0.000 0.811 72 P CB 1.522 33.362 31.700 0.233 0.000 1.063 73 G N 0.031 108.985 108.800 0.256 0.000 2.600 73 G HA2 0.539 4.496 3.960 -0.005 0.000 0.303 73 G HA3 0.539 4.496 3.960 -0.005 0.000 0.303 73 G C -1.390 173.656 174.900 0.242 0.000 1.253 73 G CA -0.566 44.662 45.100 0.212 0.000 0.974 73 G HN 0.486 nan 8.290 nan 0.000 0.483 74 L N 0.099 121.409 121.223 0.145 0.000 3.025 74 L HA 0.411 4.747 4.340 -0.005 0.000 0.307 74 L C 0.532 177.459 176.870 0.095 0.000 1.303 74 L CA -0.574 54.356 54.840 0.149 0.000 0.817 74 L CB -0.431 41.657 42.059 0.049 0.000 1.227 74 L HN 0.804 nan 8.230 nan 0.000 0.571 75 H N -3.093 116.045 119.070 0.113 0.000 3.457 75 H HA 0.529 5.084 4.556 -0.001 0.000 0.255 75 H C 0.609 175.973 175.328 0.060 0.000 1.082 75 H CA 0.323 56.409 56.048 0.063 0.000 1.189 75 H CB -0.026 29.755 29.762 0.033 0.000 1.511 75 H HN 0.232 nan 8.280 nan 0.000 0.527 76 S N -0.046 115.597 115.700 -0.095 0.000 2.681 76 S HA 0.370 4.837 4.470 -0.005 0.000 0.299 76 S C -1.878 172.731 174.600 0.015 0.000 1.113 76 S CA -1.487 56.722 58.200 0.014 0.000 1.013 76 S CB 2.600 65.790 63.200 -0.017 0.000 1.076 76 S HN -0.110 nan 8.310 nan 0.000 0.534 77 P HA -0.051 nan 4.420 nan 0.000 0.215 77 P C 0.917 178.227 177.300 0.018 0.000 1.153 77 P CA 1.225 64.340 63.100 0.026 0.000 0.853 77 P CB 0.014 31.728 31.700 0.023 0.000 0.788 78 E N -0.564 119.638 120.200 0.004 0.000 2.110 78 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 78 E C 2.123 178.711 176.600 -0.020 0.000 0.988 78 E CA 1.181 57.575 56.400 -0.010 0.000 0.804 78 E CB -0.720 28.970 29.700 -0.017 0.000 0.745 78 E HN 0.397 nan 8.360 nan 0.000 0.458 79 Q N -0.092 119.697 119.800 -0.019 0.000 2.083 79 Q HA -0.044 4.292 4.340 -0.005 0.000 0.198 79 Q C 2.231 178.318 176.000 0.145 0.000 0.969 79 Q CA 0.990 56.795 55.803 0.003 0.000 0.838 79 Q CB -0.090 28.643 28.738 -0.007 0.000 0.900 79 Q HN 0.319 nan 8.270 nan 0.000 0.436 80 I N 0.723 121.379 120.570 0.144 0.000 2.226 80 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 80 I C 2.422 178.617 176.117 0.130 0.000 1.100 80 I CA 1.010 62.417 61.300 0.178 0.000 1.374 80 I CB -0.418 37.642 38.000 0.100 0.000 1.057 80 I HN 0.178 nan 8.210 nan 0.000 0.413 81 A N 0.723 123.580 122.820 0.062 0.000 1.902 81 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 81 A C 2.535 180.130 177.584 0.018 0.000 1.181 81 A CA 1.910 53.965 52.037 0.030 0.000 0.623 81 A CB -0.807 18.198 19.000 0.009 0.000 0.818 81 A HN 0.440 nan 8.150 nan 0.000 0.443 82 A N -1.595 121.216 122.820 -0.015 0.000 1.898 82 A HA -0.133 4.183 4.320 -0.005 0.000 0.216 82 A C 2.018 179.562 177.584 -0.066 0.000 1.181 82 A CA 1.219 53.203 52.037 -0.088 0.000 0.620 82 A CB -0.890 17.992 19.000 -0.196 0.000 0.819 82 A HN 0.752 nan 8.150 nan 0.000 0.442 83 W N 0.126 121.419 121.300 -0.011 0.000 2.402 83 W HA -0.073 4.583 4.660 -0.007 0.000 0.286 83 W C 2.299 178.709 176.519 -0.182 0.000 1.221 83 W CA 1.208 58.521 57.345 -0.053 0.000 1.257 83 W CB 0.063 29.554 29.460 0.052 0.000 1.120 83 W HN 0.230 nan 8.180 nan 0.000 0.551 84 K N 0.479 120.939 120.400 0.098 0.000 2.103 84 K HA -0.190 4.126 4.320 -0.005 0.000 0.207 84 K C 1.797 178.381 176.600 -0.027 0.000 1.048 84 K CA 1.376 57.658 56.287 -0.008 0.000 0.930 84 K CB -0.188 32.316 32.500 0.008 0.000 0.716 84 K HN 0.154 nan 8.250 nan 0.000 0.444 85 K N 0.449 120.844 120.400 -0.007 0.000 2.103 85 K HA -0.044 4.273 4.320 -0.005 0.000 0.204 85 K C 2.091 178.679 176.600 -0.019 0.000 1.052 85 K CA 0.971 57.250 56.287 -0.013 0.000 0.945 85 K CB -0.028 32.465 32.500 -0.011 0.000 0.722 85 K HN 0.125 nan 8.250 nan 0.000 0.443 86 I N 1.380 121.949 120.570 -0.001 0.000 2.202 86 I HA -0.260 3.907 4.170 -0.005 0.000 0.242 86 I C 2.677 178.729 176.117 -0.108 0.000 1.091 86 I CA 1.623 62.936 61.300 0.021 0.000 1.368 86 I CB -0.688 37.405 38.000 0.154 0.000 1.058 86 I HN 0.319 nan 8.210 nan 0.000 0.410 87 T N -0.704 113.703 114.554 -0.245 0.000 2.821 87 T HA -0.075 4.272 4.350 -0.005 0.000 0.267 87 T C 1.991 176.430 174.700 -0.435 0.000 1.046 87 T CA 0.954 62.758 62.100 -0.493 0.000 1.139 87 T CB -0.447 68.050 68.868 -0.619 0.000 0.871 87 T HN 0.325 nan 8.240 nan 0.000 0.454 88 A N 1.781 124.502 122.820 -0.164 0.000 1.933 88 A HA 0.255 4.572 4.320 -0.005 0.000 0.218 88 A C 2.713 180.270 177.584 -0.045 0.000 1.175 88 A CA 1.618 53.634 52.037 -0.035 0.000 0.628 88 A CB -1.589 17.410 19.000 -0.002 0.000 0.814 88 A HN 0.619 nan 8.150 nan 0.000 0.444 89 G N -0.591 108.171 108.800 -0.064 0.000 2.418 89 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.217 89 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.217 89 G C 1.506 176.376 174.900 -0.050 0.000 1.158 89 G CA 1.203 46.284 45.100 -0.031 0.000 0.771 89 G HN 0.307 nan 8.290 nan 0.000 0.545 90 V N 0.469 120.303 119.914 -0.134 0.000 2.343 90 V HA -0.192 3.924 4.120 -0.005 0.000 0.247 90 V C 2.404 178.447 176.094 -0.086 0.000 1.051 90 V CA 2.166 64.378 62.300 -0.147 0.000 1.036 90 V CB -0.785 30.878 31.823 -0.267 0.000 0.654 90 V HN 0.561 nan 8.190 nan 0.000 0.451 91 H N -0.259 118.791 119.070 -0.032 0.000 2.457 91 H HA 0.027 4.580 4.556 -0.006 0.000 0.294 91 H C 2.241 177.560 175.328 -0.016 0.000 1.064 91 H CA 0.853 56.884 56.048 -0.027 0.000 1.330 91 H CB -0.052 29.689 29.762 -0.034 0.000 1.395 91 H HN 0.467 nan 8.280 nan 0.000 0.541 92 A N 0.875 123.748 122.820 0.089 0.000 2.015 92 A HA -0.124 4.193 4.320 -0.005 0.000 0.219 92 A C 1.683 179.290 177.584 0.039 0.000 1.163 92 A CA 1.257 53.325 52.037 0.052 0.000 0.646 92 A CB 0.110 19.128 19.000 0.030 0.000 0.806 92 A HN 0.258 nan 8.150 nan 0.000 0.448 93 E N 0.290 120.511 120.200 0.035 0.000 2.465 93 E HA 0.075 4.421 4.350 -0.005 0.000 0.195 93 E C -0.675 175.945 176.600 0.034 0.000 1.028 93 E CA 0.164 56.580 56.400 0.026 0.000 0.899 93 E CB -0.052 29.657 29.700 0.015 0.000 1.032 93 E HN 0.563 nan 8.360 nan 0.000 0.468 94 D N -0.113 120.319 120.400 0.053 0.000 2.907 94 D HA -0.142 4.495 4.640 -0.005 0.000 0.226 94 D C 0.585 176.920 176.300 0.058 0.000 1.141 94 D CA 1.261 55.293 54.000 0.054 0.000 0.779 94 D CB -1.535 39.284 40.800 0.032 0.000 1.095 94 D HN 0.332 nan 8.370 nan 0.000 0.430 95 G N -0.616 108.228 108.800 0.072 0.000 2.613 95 G HA2 0.722 4.679 3.960 -0.005 0.000 0.303 95 G HA3 0.722 4.679 3.960 -0.005 0.000 0.303 95 G C -0.189 174.769 174.900 0.097 0.000 1.312 95 G CA -0.788 44.338 45.100 0.043 0.000 1.036 95 G HN 0.065 nan 8.290 nan 0.000 0.513 96 R N -1.148 119.361 120.500 0.016 0.000 2.628 96 R HA 0.626 4.962 4.340 -0.005 0.000 0.288 96 R C -1.181 175.089 176.300 -0.051 0.000 0.980 96 R CA -0.556 55.564 56.100 0.033 0.000 0.891 96 R CB 2.594 32.872 30.300 -0.037 0.000 1.188 96 R HN 0.466 nan 8.270 nan 0.000 0.450 97 I N 1.130 121.702 120.570 0.002 0.000 2.607 97 I HA 0.690 4.856 4.170 -0.005 0.000 0.290 97 I C -1.347 174.840 176.117 0.118 0.000 1.129 97 I CA -0.593 60.694 61.300 -0.022 0.000 1.042 97 I CB 1.831 39.772 38.000 -0.099 0.000 1.242 97 I HN 0.809 nan 8.210 nan 0.000 0.421 98 A N 6.432 129.253 122.820 0.003 0.000 2.337 98 A HA 0.686 5.003 4.320 -0.005 0.000 0.329 98 A C -1.286 176.112 177.584 -0.309 0.000 1.146 98 A CA -0.554 51.449 52.037 -0.057 0.000 0.800 98 A CB 1.789 20.765 19.000 -0.039 0.000 1.220 98 A HN 0.597 nan 8.150 nan 0.000 0.472 99 V N 2.538 122.017 119.914 -0.725 0.000 2.394 99 V HA 0.361 4.477 4.120 -0.005 0.000 0.282 99 V C 0.088 175.850 176.094 -0.553 0.000 1.031 99 V CA -0.417 61.235 62.300 -1.080 0.000 0.881 99 V CB 1.266 31.806 31.823 -2.139 0.000 0.982 99 V HN 0.963 nan 8.190 nan 0.000 0.451 100 Q N 5.951 125.506 119.800 -0.407 0.000 2.294 100 Q HA 0.472 4.808 4.340 -0.005 0.000 0.257 100 Q C -1.379 174.483 176.000 -0.230 0.000 0.955 100 Q CA -0.436 55.212 55.803 -0.258 0.000 0.936 100 Q CB 1.102 29.686 28.738 -0.257 0.000 1.188 100 Q HN 0.795 nan 8.270 nan 0.000 0.420 101 L N 5.674 126.857 121.223 -0.066 0.000 2.307 101 L HA 0.613 4.950 4.340 -0.005 0.000 0.284 101 L C -0.607 176.469 176.870 0.343 0.000 1.023 101 L CA -0.870 54.016 54.840 0.076 0.000 0.810 101 L CB 0.744 42.864 42.059 0.103 0.000 1.231 101 L HN 0.691 nan 8.230 nan 0.000 0.423 102 W N 2.383 123.733 121.300 0.084 0.000 3.047 102 W HA 0.510 5.170 4.660 -0.000 0.000 0.341 102 W C -1.733 174.803 176.519 0.028 0.000 1.225 102 W CA -1.058 56.366 57.345 0.132 0.000 1.150 102 W CB 0.650 30.130 29.460 0.034 0.000 1.470 102 W HN 0.426 nan 8.180 nan 0.000 0.578 103 H N 1.478 120.601 119.070 0.089 0.000 2.840 103 H HA 0.242 4.793 4.556 -0.010 0.000 0.340 103 H C 0.833 176.052 175.328 -0.181 0.000 1.004 103 H CA 0.405 56.366 56.048 -0.146 0.000 1.288 103 H CB 2.112 31.858 29.762 -0.026 0.000 1.607 103 H HN 0.582 nan 8.280 nan 0.000 0.522 104 T N 1.317 115.689 114.554 -0.304 0.000 3.035 104 T HA 0.141 4.488 4.350 -0.005 0.000 0.268 104 T C 1.398 176.223 174.700 0.208 0.000 1.109 104 T CA 0.746 62.786 62.100 -0.100 0.000 1.119 104 T CB -0.029 68.620 68.868 -0.365 0.000 0.900 104 T HN 0.855 nan 8.240 nan 0.000 0.503 105 G N 3.206 112.219 108.800 0.354 0.000 2.611 105 G HA2 -0.455 3.502 3.960 -0.005 0.000 0.301 105 G HA3 -0.455 3.502 3.960 -0.005 0.000 0.301 105 G C 0.852 175.802 174.900 0.083 0.000 1.233 105 G CA 0.771 45.990 45.100 0.198 0.000 0.993 105 G HN 0.841 nan 8.290 nan 0.000 0.553 106 R N 0.248 120.761 120.500 0.023 0.000 2.328 106 R HA 0.124 4.461 4.340 -0.005 0.000 0.207 106 R C 1.065 177.343 176.300 -0.036 0.000 1.056 106 R CA 1.114 57.202 56.100 -0.021 0.000 1.016 106 R CB -0.118 30.154 30.300 -0.047 0.000 0.872 106 R HN 0.382 nan 8.270 nan 0.000 0.471 107 I N 1.876 122.431 120.570 -0.025 0.000 2.206 107 I HA 0.198 4.365 4.170 -0.005 0.000 0.292 107 I C -0.130 175.933 176.117 -0.091 0.000 1.156 107 I CA 0.063 61.339 61.300 -0.041 0.000 1.356 107 I CB -0.398 37.614 38.000 0.019 0.000 1.494 107 I HN 0.175 nan 8.210 nan 0.000 0.601 108 S N 3.765 119.406 115.700 -0.098 0.000 2.727 108 S HA 0.534 5.001 4.470 -0.005 0.000 0.278 108 S C -1.503 173.083 174.600 -0.024 0.000 1.186 108 S CA -0.479 57.657 58.200 -0.107 0.000 0.836 108 S CB 2.020 65.173 63.200 -0.079 0.000 1.186 108 S HN 0.652 nan 8.310 nan 0.000 0.499 109 H N 0.523 119.526 119.070 -0.112 0.000 2.894 109 H HA 0.372 4.927 4.556 -0.002 0.000 0.367 109 H C 1.031 176.324 175.328 -0.059 0.000 1.144 109 H CA 0.317 56.316 56.048 -0.081 0.000 1.180 109 H CB 2.089 31.801 29.762 -0.084 0.000 1.758 109 H HN 0.717 nan 8.280 nan 0.000 0.541 110 S N 2.281 117.736 115.700 -0.409 0.000 2.402 110 S HA -0.247 4.219 4.470 -0.005 0.000 0.233 110 S C 1.989 176.567 174.600 -0.036 0.000 1.030 110 S CA 1.665 59.742 58.200 -0.206 0.000 1.003 110 S CB -0.519 62.529 63.200 -0.253 0.000 0.813 110 S HN 0.621 nan 8.310 nan 0.000 0.477 111 S N 2.625 118.411 115.700 0.144 0.000 2.469 111 S HA -0.011 4.455 4.470 -0.005 0.000 0.238 111 S C 1.613 176.274 174.600 0.103 0.000 0.998 111 S CA 0.894 59.201 58.200 0.178 0.000 0.957 111 S CB -1.038 62.325 63.200 0.272 0.000 0.764 111 S HN 0.917 nan 8.310 nan 0.000 0.514 112 I N -2.682 117.944 120.570 0.093 0.000 4.009 112 I HA 0.384 4.551 4.170 -0.005 0.000 0.331 112 I C 0.040 176.166 176.117 0.015 0.000 1.462 112 I CA -0.695 60.633 61.300 0.046 0.000 1.117 112 I CB 0.063 38.089 38.000 0.043 0.000 1.091 112 I HN 0.034 nan 8.210 nan 0.000 0.410 113 Q N 2.386 122.187 119.800 0.002 0.000 2.221 113 Q HA 0.489 4.826 4.340 -0.005 0.000 0.242 113 Q C -2.414 173.575 176.000 -0.018 0.000 0.940 113 Q CA -1.764 54.025 55.803 -0.022 0.000 0.896 113 Q CB 1.143 29.861 28.738 -0.033 0.000 1.226 113 Q HN 0.044 nan 8.270 nan 0.000 0.463 114 P HA 0.037 nan 4.420 nan 0.000 0.267 114 P C 0.400 177.691 177.300 -0.015 0.000 1.205 114 P CA 0.846 63.933 63.100 -0.021 0.000 0.765 114 P CB 0.333 32.014 31.700 -0.031 0.000 0.828 115 G N 3.086 111.881 108.800 -0.009 0.000 2.196 115 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.268 115 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.268 115 G C 0.901 175.795 174.900 -0.010 0.000 0.975 115 G CA 0.562 45.657 45.100 -0.008 0.000 0.648 115 G HN 1.064 nan 8.290 nan 0.000 0.538 116 G N -1.616 107.178 108.800 -0.010 0.000 2.179 116 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.257 116 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.257 116 G C 0.370 175.250 174.900 -0.033 0.000 1.010 116 G CA 1.287 46.378 45.100 -0.014 0.000 0.736 116 G HN 1.020 nan 8.290 nan 0.000 0.513 117 Q N -0.409 119.371 119.800 -0.034 0.000 2.237 117 Q HA 0.711 5.048 4.340 -0.005 0.000 0.219 117 Q C 0.809 176.775 176.000 -0.058 0.000 0.999 117 Q CA 0.074 55.852 55.803 -0.042 0.000 0.959 117 Q CB 0.765 29.485 28.738 -0.029 0.000 1.173 117 Q HN 0.864 nan 8.270 nan 0.000 0.527 118 A N 2.551 125.336 122.820 -0.059 0.000 2.462 118 A HA 0.349 4.665 4.320 -0.005 0.000 0.243 118 A C -1.884 175.672 177.584 -0.047 0.000 1.076 118 A CA -0.756 51.240 52.037 -0.068 0.000 0.773 118 A CB -0.642 18.322 19.000 -0.061 0.000 1.010 118 A HN 0.414 nan 8.150 nan 0.000 0.493 119 P HA 0.347 nan 4.420 nan 0.000 0.274 119 P C -0.218 177.083 177.300 0.002 0.000 1.256 119 P CA -0.102 62.990 63.100 -0.013 0.000 0.795 119 P CB 0.786 32.474 31.700 -0.021 0.000 1.038 120 V N -3.009 116.931 119.914 0.042 0.000 2.975 120 V HA 0.895 5.011 4.120 -0.005 0.000 0.318 120 V C -0.058 176.040 176.094 0.008 0.000 1.077 120 V CA -0.527 61.785 62.300 0.020 0.000 1.000 120 V CB 1.139 32.977 31.823 0.025 0.000 1.066 120 V HN 0.829 nan 8.190 nan 0.000 0.452 121 S N 0.484 116.172 115.700 -0.020 0.000 2.724 121 S HA 0.728 5.195 4.470 -0.005 0.000 0.278 121 S C 0.882 175.382 174.600 -0.166 0.000 1.190 121 S CA 0.227 58.394 58.200 -0.054 0.000 0.860 121 S CB 1.007 64.155 63.200 -0.086 0.000 1.206 121 S HN 1.757 nan 8.310 nan 0.000 0.507 122 A N 0.815 123.346 122.820 -0.483 0.000 1.898 122 A HA 0.385 4.702 4.320 -0.005 0.000 0.216 122 A C 0.937 178.262 177.584 -0.431 0.000 1.181 122 A CA 1.445 52.892 52.037 -0.983 0.000 0.620 122 A CB -0.644 17.525 19.000 -1.386 0.000 0.819 122 A HN 0.690 nan 8.150 nan 0.000 0.442 123 S N -3.151 112.379 115.700 -0.283 0.000 2.704 123 S HA 0.625 5.092 4.470 -0.005 0.000 0.296 123 S C -0.217 174.312 174.600 -0.117 0.000 1.138 123 S CA -0.069 58.031 58.200 -0.167 0.000 0.875 123 S CB 1.802 64.913 63.200 -0.149 0.000 1.151 123 S HN 0.734 nan 8.310 nan 0.000 0.500 124 A N 1.633 124.403 122.820 -0.084 0.000 3.168 124 A HA 0.567 4.883 4.320 -0.005 0.000 0.260 124 A C -0.597 176.950 177.584 -0.062 0.000 1.598 124 A CA -0.177 51.820 52.037 -0.066 0.000 1.285 124 A CB -1.002 17.968 19.000 -0.051 0.000 1.149 124 A HN 0.557 nan 8.150 nan 0.000 0.630 125 L N 0.580 121.761 121.223 -0.070 0.000 2.349 125 L HA 0.341 4.678 4.340 -0.005 0.000 0.278 125 L C 0.152 176.986 176.870 -0.059 0.000 0.996 125 L CA -0.727 54.076 54.840 -0.062 0.000 0.825 125 L CB 1.684 43.702 42.059 -0.068 0.000 1.243 125 L HN 0.522 nan 8.230 nan 0.000 0.412 126 N N 1.229 119.899 118.700 -0.049 0.000 2.454 126 N HA 0.128 4.864 4.740 -0.005 0.000 0.254 126 N C 0.981 176.464 175.510 -0.045 0.000 1.228 126 N CA 0.452 53.475 53.050 -0.046 0.000 0.900 126 N CB 1.436 39.901 38.487 -0.037 0.000 1.089 126 N HN 0.782 nan 8.380 nan 0.000 0.449 127 A N 3.154 125.946 122.820 -0.046 0.000 2.119 127 A HA -0.062 4.255 4.320 -0.005 0.000 0.217 127 A C 0.411 177.977 177.584 -0.031 0.000 1.153 127 A CA 0.404 52.413 52.037 -0.046 0.000 0.692 127 A CB -0.331 18.637 19.000 -0.054 0.000 0.799 127 A HN 0.916 nan 8.150 nan 0.000 0.458 128 N N -0.502 118.183 118.700 -0.025 0.000 2.727 128 N HA -0.136 4.601 4.740 -0.005 0.000 0.249 128 N C 0.088 175.594 175.510 -0.007 0.000 1.048 128 N CA 1.504 54.545 53.050 -0.015 0.000 0.714 128 N CB -1.631 36.847 38.487 -0.015 0.000 0.959 128 N HN 0.637 nan 8.380 nan 0.000 0.544 129 T N -1.444 113.107 114.554 -0.006 0.000 2.590 129 T HA 0.667 5.014 4.350 -0.005 0.000 0.282 129 T C -0.876 173.825 174.700 0.001 0.000 0.989 129 T CA -0.597 61.506 62.100 0.005 0.000 1.091 129 T CB 1.488 70.364 68.868 0.014 0.000 1.460 129 T HN 0.182 nan 8.240 nan 0.000 0.499 130 R N 0.153 120.657 120.500 0.007 0.000 2.837 130 R HA 0.705 5.042 4.340 -0.005 0.000 0.271 130 R C -0.880 175.397 176.300 -0.039 0.000 0.993 130 R CA -0.856 55.237 56.100 -0.013 0.000 0.931 130 R CB 1.860 32.158 30.300 -0.004 0.000 1.206 130 R HN 0.624 nan 8.270 nan 0.000 0.474 131 T N -0.803 113.681 114.554 -0.116 0.000 2.807 131 T HA 0.457 4.804 4.350 -0.005 0.000 0.277 131 T C -0.759 173.833 174.700 -0.180 0.000 1.006 131 T CA -0.508 61.419 62.100 -0.289 0.000 1.006 131 T CB 1.543 70.085 68.868 -0.544 0.000 1.274 131 T HN 0.427 nan 8.240 nan 0.000 0.569 132 S N 1.301 116.900 115.700 -0.169 0.000 2.449 132 S HA 0.692 5.158 4.470 -0.005 0.000 0.310 132 S C -0.627 173.967 174.600 -0.010 0.000 1.096 132 S CA -0.683 57.517 58.200 -0.001 0.000 1.095 132 S CB 0.569 63.844 63.200 0.125 0.000 1.007 132 S HN 0.508 nan 8.310 nan 0.000 0.474 133 L N 2.433 123.630 121.223 -0.044 0.000 2.293 133 L HA 0.702 5.038 4.340 -0.005 0.000 0.264 133 L C 0.094 176.956 176.870 -0.012 0.000 1.029 133 L CA -1.252 53.561 54.840 -0.044 0.000 0.897 133 L CB 1.064 43.048 42.059 -0.125 0.000 1.497 133 L HN 0.378 nan 8.230 nan 0.000 0.495 134 R N 0.062 120.554 120.500 -0.014 0.000 2.744 134 R HA 0.331 4.667 4.340 -0.005 0.000 0.279 134 R C -1.543 174.749 176.300 -0.013 0.000 0.977 134 R CA -0.846 55.253 56.100 -0.002 0.000 0.906 134 R CB 2.194 32.501 30.300 0.012 0.000 1.197 134 R HN 0.655 nan 8.270 nan 0.000 0.463 135 D N 0.555 120.949 120.400 -0.010 0.000 2.447 135 D HA -0.062 4.574 4.640 -0.005 0.000 0.265 135 D C 1.054 177.350 176.300 -0.006 0.000 1.250 135 D CA -0.476 53.517 54.000 -0.012 0.000 1.046 135 D CB 0.415 41.209 40.800 -0.010 0.000 1.095 135 D HN 0.548 nan 8.370 nan 0.000 0.555 136 E N -0.258 119.939 120.200 -0.006 0.000 2.273 136 E HA -0.259 4.087 4.350 -0.005 0.000 0.198 136 E C 0.174 176.773 176.600 -0.002 0.000 1.002 136 E CA 1.004 57.402 56.400 -0.003 0.000 0.828 136 E CB -0.527 29.171 29.700 -0.003 0.000 0.747 136 E HN 0.398 nan 8.360 nan 0.000 0.491 137 N N 0.306 119.005 118.700 -0.002 0.000 2.214 137 N HA 0.116 4.852 4.740 -0.005 0.000 0.214 137 N C 0.771 176.281 175.510 -0.001 0.000 1.132 137 N CA 0.694 53.743 53.050 -0.001 0.000 0.856 137 N CB 1.223 39.709 38.487 -0.001 0.000 1.020 137 N HN 0.419 nan 8.380 nan 0.000 0.509 138 G N 1.034 109.834 108.800 -0.000 0.000 2.148 138 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.254 138 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.254 138 G C -0.089 174.813 174.900 0.004 0.000 0.981 138 G CA -0.273 44.828 45.100 0.001 0.000 0.670 138 G HN 0.281 nan 8.290 nan 0.000 0.528 139 N N 0.835 119.538 118.700 0.005 0.000 2.518 139 N HA 0.561 5.298 4.740 -0.005 0.000 0.283 139 N C 0.572 176.093 175.510 0.018 0.000 1.119 139 N CA 0.503 53.560 53.050 0.011 0.000 0.983 139 N CB 1.384 39.876 38.487 0.009 0.000 1.139 139 N HN 0.647 nan 8.380 nan 0.000 0.465 140 A N 2.206 125.046 122.820 0.033 0.000 2.488 140 A HA 0.430 4.747 4.320 -0.005 0.000 0.249 140 A C 0.484 178.086 177.584 0.029 0.000 1.083 140 A CA -0.145 51.918 52.037 0.044 0.000 0.768 140 A CB -0.387 18.663 19.000 0.084 0.000 1.017 140 A HN 0.728 nan 8.150 nan 0.000 0.496 141 I N -0.518 120.058 120.570 0.009 0.000 2.865 141 I HA 0.689 4.856 4.170 -0.005 0.000 0.302 141 I C -0.559 175.544 176.117 -0.023 0.000 1.140 141 I CA -1.306 59.990 61.300 -0.007 0.000 1.021 141 I CB 1.958 39.944 38.000 -0.023 0.000 1.233 141 I HN 0.386 nan 8.210 nan 0.000 0.427 142 R N 2.775 123.262 120.500 -0.022 0.000 2.368 142 R HA 0.749 5.086 4.340 -0.005 0.000 0.302 142 R C -1.019 175.247 176.300 -0.056 0.000 1.002 142 R CA -0.846 55.235 56.100 -0.031 0.000 0.929 142 R CB 2.074 32.371 30.300 -0.006 0.000 1.073 142 R HN 0.631 nan 8.270 nan 0.000 0.464 143 V N 2.533 122.399 119.914 -0.081 0.000 2.888 143 V HA 0.223 4.340 4.120 -0.005 0.000 0.309 143 V C -1.055 175.013 176.094 -0.044 0.000 1.114 143 V CA -0.935 61.307 62.300 -0.098 0.000 0.940 143 V CB 2.552 34.228 31.823 -0.244 0.000 1.021 143 V HN 0.655 nan 8.190 nan 0.000 0.426 144 D N 3.323 123.725 120.400 0.003 0.000 2.443 144 D HA 0.228 4.865 4.640 -0.005 0.000 0.239 144 D C 0.465 176.813 176.300 0.079 0.000 1.136 144 D CA 0.510 54.529 54.000 0.030 0.000 0.879 144 D CB 1.154 41.974 40.800 0.033 0.000 1.195 144 D HN 0.843 nan 8.370 nan 0.000 0.443 145 T N -0.536 114.037 114.554 0.032 0.000 2.926 145 T HA 0.225 4.572 4.350 -0.005 0.000 0.307 145 T C 0.458 175.160 174.700 0.003 0.000 1.059 145 T CA -0.681 61.431 62.100 0.021 0.000 1.122 145 T CB 0.491 69.345 68.868 -0.025 0.000 0.972 145 T HN 0.122 nan 8.240 nan 0.000 0.545 146 T N 3.087 117.613 114.554 -0.047 0.000 2.897 146 T HA 0.292 4.639 4.350 -0.005 0.000 0.294 146 T C 0.609 175.259 174.700 -0.084 0.000 1.004 146 T CA -0.455 61.572 62.100 -0.122 0.000 1.106 146 T CB 0.585 69.302 68.868 -0.250 0.000 0.949 146 T HN 0.753 nan 8.240 nan 0.000 0.520 147 T N 6.501 121.009 114.554 -0.076 0.000 2.888 147 T HA 0.220 4.566 4.350 -0.005 0.000 0.301 147 T C -1.830 172.832 174.700 -0.063 0.000 1.001 147 T CA -0.702 61.361 62.100 -0.061 0.000 1.147 147 T CB 0.333 69.170 68.868 -0.053 0.000 0.931 147 T HN 0.440 nan 8.240 nan 0.000 0.541 148 P HA 0.330 nan 4.420 nan 0.000 0.278 148 P C -0.642 176.629 177.300 -0.048 0.000 1.266 148 P CA -0.890 62.179 63.100 -0.050 0.000 0.807 148 P CB 1.128 32.799 31.700 -0.048 0.000 1.094 149 R N 0.675 121.151 120.500 -0.039 0.000 2.407 149 R HA 0.611 4.948 4.340 -0.005 0.000 0.303 149 R C -0.504 175.774 176.300 -0.037 0.000 0.981 149 R CA -0.717 55.361 56.100 -0.035 0.000 0.905 149 R CB 0.912 31.196 30.300 -0.026 0.000 1.099 149 R HN 0.544 nan 8.270 nan 0.000 0.459 150 A N 5.413 128.208 122.820 -0.042 0.000 2.409 150 A HA 0.240 4.557 4.320 -0.005 0.000 0.267 150 A C 0.081 177.652 177.584 -0.022 0.000 1.127 150 A CA -0.482 51.524 52.037 -0.050 0.000 0.795 150 A CB 0.166 19.132 19.000 -0.057 0.000 1.061 150 A HN 0.787 nan 8.150 nan 0.000 0.502 151 L N 2.789 124.011 121.223 -0.002 0.000 2.525 151 L HA 0.033 4.370 4.340 -0.005 0.000 0.278 151 L C 0.686 177.565 176.870 0.016 0.000 1.218 151 L CA 0.024 54.878 54.840 0.023 0.000 0.878 151 L CB 0.285 42.391 42.059 0.078 0.000 1.127 151 L HN 0.663 nan 8.230 nan 0.000 0.492 152 E N 3.069 123.271 120.200 0.005 0.000 2.366 152 E HA 0.017 4.363 4.350 -0.005 0.000 0.266 152 E C 0.964 177.565 176.600 0.001 0.000 1.051 152 E CA -0.319 56.085 56.400 0.007 0.000 0.884 152 E CB 1.340 31.042 29.700 0.004 0.000 1.006 152 E HN 0.595 nan 8.360 nan 0.000 0.417 153 L N 2.018 123.253 121.223 0.020 0.000 2.043 153 L HA -0.237 4.100 4.340 -0.005 0.000 0.212 153 L C 1.749 178.619 176.870 -0.000 0.000 1.075 153 L CA 1.814 56.670 54.840 0.026 0.000 0.752 153 L CB -0.193 41.914 42.059 0.079 0.000 0.891 153 L HN 0.605 nan 8.230 nan 0.000 0.432 154 D N -1.374 119.031 120.400 0.008 0.000 2.371 154 D HA -0.214 4.423 4.640 -0.005 0.000 0.221 154 D C 1.333 177.626 176.300 -0.012 0.000 0.986 154 D CA 0.680 54.683 54.000 0.005 0.000 0.899 154 D CB -0.110 40.696 40.800 0.011 0.000 0.902 154 D HN 0.548 nan 8.370 nan 0.000 0.530 155 E N 0.185 120.370 120.200 -0.026 0.000 2.400 155 E HA 0.088 4.434 4.350 -0.005 0.000 0.195 155 E C 2.232 178.794 176.600 -0.063 0.000 1.012 155 E CA -0.171 56.210 56.400 -0.031 0.000 0.875 155 E CB 0.276 29.963 29.700 -0.022 0.000 0.859 155 E HN 0.335 nan 8.360 nan 0.000 0.498 156 I N 1.498 121.996 120.570 -0.119 0.000 2.226 156 I HA -0.186 3.981 4.170 -0.005 0.000 0.245 156 I C -0.779 175.267 176.117 -0.119 0.000 1.100 156 I CA 1.036 62.209 61.300 -0.211 0.000 1.374 156 I CB -1.162 36.560 38.000 -0.464 0.000 1.057 156 I HN 0.035 nan 8.210 nan 0.000 0.413 157 P HA -0.134 nan 4.420 nan 0.000 0.218 157 P C 1.626 178.927 177.300 0.002 0.000 1.148 157 P CA 1.622 64.715 63.100 -0.011 0.000 0.822 157 P CB -0.189 31.516 31.700 0.007 0.000 0.784 158 G N -0.139 108.658 108.800 -0.005 0.000 2.418 158 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.217 158 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.217 158 G C 1.421 176.337 174.900 0.026 0.000 1.158 158 G CA 0.427 45.532 45.100 0.009 0.000 0.771 158 G HN 0.135 nan 8.290 nan 0.000 0.545 159 I N 0.993 121.572 120.570 0.016 0.000 2.226 159 I HA -0.114 4.052 4.170 -0.005 0.000 0.245 159 I C 2.959 179.192 176.117 0.192 0.000 1.100 159 I CA 0.752 62.093 61.300 0.068 0.000 1.374 159 I CB -1.117 36.877 38.000 -0.009 0.000 1.057 159 I HN 0.034 nan 8.210 nan 0.000 0.413 160 V N 1.377 121.360 119.914 0.115 0.000 2.343 160 V HA -0.276 3.841 4.120 -0.005 0.000 0.247 160 V C 2.298 178.490 176.094 0.162 0.000 1.051 160 V CA 2.160 64.545 62.300 0.141 0.000 1.036 160 V CB -1.015 30.834 31.823 0.043 0.000 0.654 160 V HN 0.433 nan 8.190 nan 0.000 0.451 161 N N 0.328 119.088 118.700 0.100 0.000 2.244 161 N HA -0.175 4.562 4.740 -0.005 0.000 0.183 161 N C 1.475 177.036 175.510 0.086 0.000 1.016 161 N CA 1.472 54.571 53.050 0.081 0.000 0.866 161 N CB -0.184 38.332 38.487 0.048 0.000 0.980 161 N HN 0.431 nan 8.380 nan 0.000 0.430 162 D N -0.646 119.799 120.400 0.076 0.000 2.144 162 D HA -0.116 4.520 4.640 -0.005 0.000 0.200 162 D C 1.499 177.800 176.300 0.002 0.000 0.978 162 D CA 0.817 54.823 54.000 0.010 0.000 0.833 162 D CB -0.332 40.438 40.800 -0.051 0.000 0.961 162 D HN 0.337 nan 8.370 nan 0.000 0.470 163 F N 1.009 120.990 119.950 0.051 0.000 2.146 163 F HA -0.052 4.471 4.527 -0.005 0.000 0.298 163 F C 2.596 178.423 175.800 0.045 0.000 1.096 163 F CA 0.821 58.854 58.000 0.054 0.000 1.275 163 F CB -0.083 38.942 39.000 0.042 0.000 1.008 163 F HN -0.174 nan 8.300 nan 0.000 0.480 164 R N 0.354 120.992 120.500 0.229 0.000 2.083 164 R HA -0.259 4.078 4.340 -0.005 0.000 0.237 164 R C 2.252 178.611 176.300 0.098 0.000 1.137 164 R CA 2.012 58.197 56.100 0.141 0.000 0.951 164 R CB -0.435 29.926 30.300 0.103 0.000 0.851 164 R HN 0.214 nan 8.270 nan 0.000 0.434 165 Q N 0.251 120.096 119.800 0.076 0.000 2.124 165 Q HA -0.063 4.274 4.340 -0.005 0.000 0.202 165 Q C 1.804 177.832 176.000 0.047 0.000 0.977 165 Q CA 2.112 57.944 55.803 0.049 0.000 0.850 165 Q CB -0.290 28.473 28.738 0.042 0.000 0.901 165 Q HN 0.453 nan 8.270 nan 0.000 0.429 166 A N -0.708 122.144 122.820 0.053 0.000 1.933 166 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 166 A C 2.240 179.849 177.584 0.042 0.000 1.175 166 A CA 1.592 53.655 52.037 0.043 0.000 0.628 166 A CB -0.708 18.301 19.000 0.016 0.000 0.814 166 A HN 0.272 nan 8.150 nan 0.000 0.444 167 V N -0.296 119.667 119.914 0.081 0.000 2.427 167 V HA -0.198 3.919 4.120 -0.005 0.000 0.248 167 V C 3.020 179.128 176.094 0.023 0.000 1.051 167 V CA 1.724 64.091 62.300 0.113 0.000 1.048 167 V CB -1.085 30.851 31.823 0.189 0.000 0.666 167 V HN 0.608 nan 8.190 nan 0.000 0.456 168 A N 0.571 123.383 122.820 -0.013 0.000 1.902 168 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 168 A C 2.043 179.554 177.584 -0.123 0.000 1.181 168 A CA 2.039 54.012 52.037 -0.107 0.000 0.623 168 A CB -0.619 18.348 19.000 -0.055 0.000 0.818 168 A HN 0.591 nan 8.150 nan 0.000 0.443 169 N N 0.526 119.201 118.700 -0.041 0.000 2.188 169 N HA -0.062 4.674 4.740 -0.005 0.000 0.184 169 N C 1.834 177.348 175.510 0.006 0.000 1.018 169 N CA 1.491 54.535 53.050 -0.009 0.000 0.858 169 N CB -0.615 37.894 38.487 0.037 0.000 0.989 169 N HN 0.467 nan 8.380 nan 0.000 0.426 170 A N 1.331 124.159 122.820 0.013 0.000 1.902 170 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 170 A C 2.265 179.901 177.584 0.086 0.000 1.181 170 A CA 1.458 53.575 52.037 0.133 0.000 0.623 170 A CB -0.509 18.529 19.000 0.065 0.000 0.818 170 A HN 0.284 nan 8.150 nan 0.000 0.443 171 R N -0.170 120.150 120.500 -0.301 0.000 2.073 171 R HA -0.181 4.156 4.340 -0.005 0.000 0.234 171 R C 2.163 178.281 176.300 -0.303 0.000 1.134 171 R CA 1.887 57.554 56.100 -0.721 0.000 0.952 171 R CB -0.325 29.096 30.300 -1.466 0.000 0.850 171 R HN 0.677 nan 8.270 nan 0.000 0.433 172 E N -0.326 119.750 120.200 -0.206 0.000 2.204 172 E HA -0.123 4.223 4.350 -0.005 0.000 0.194 172 E C 1.449 178.021 176.600 -0.047 0.000 0.989 172 E CA 0.885 57.219 56.400 -0.110 0.000 0.824 172 E CB -0.029 29.624 29.700 -0.078 0.000 0.756 172 E HN 0.512 nan 8.360 nan 0.000 0.477 173 A N 0.084 122.900 122.820 -0.006 0.000 2.209 173 A HA 0.129 4.445 4.320 -0.005 0.000 0.212 173 A C 1.775 179.275 177.584 -0.140 0.000 1.158 173 A CA 1.088 53.119 52.037 -0.010 0.000 0.742 173 A CB -0.515 18.548 19.000 0.104 0.000 0.790 173 A HN 0.493 nan 8.150 nan 0.000 0.472 174 G N -2.452 106.308 108.800 -0.067 0.000 2.157 174 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.239 174 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.239 174 G C 0.001 174.922 174.900 0.035 0.000 0.982 174 G CA -0.020 45.068 45.100 -0.020 0.000 0.650 174 G HN 0.293 nan 8.290 nan 0.000 0.527 175 F N 1.622 121.638 119.950 0.111 0.000 2.506 175 F HA 0.303 4.827 4.527 -0.005 0.000 0.351 175 F C 1.622 177.575 175.800 0.254 0.000 1.136 175 F CA 0.340 58.407 58.000 0.112 0.000 1.298 175 F CB 0.595 39.603 39.000 0.015 0.000 1.145 175 F HN 0.009 nan 8.300 nan 0.000 0.593 176 D N 1.890 122.510 120.400 0.366 0.000 2.213 176 D HA 0.083 4.720 4.640 -0.005 0.000 0.205 176 D C 0.375 176.710 176.300 0.057 0.000 0.961 176 D CA 1.226 55.353 54.000 0.212 0.000 0.853 176 D CB 0.435 41.316 40.800 0.135 0.000 0.967 176 D HN 0.233 nan 8.370 nan 0.000 0.496 177 L N -0.623 120.641 121.223 0.067 0.000 2.630 177 L HA 0.440 4.777 4.340 -0.005 0.000 0.258 177 L C -1.065 175.776 176.870 -0.047 0.000 1.072 177 L CA -0.951 53.831 54.840 -0.097 0.000 0.885 177 L CB 2.819 44.848 42.059 -0.051 0.000 1.502 177 L HN -0.387 nan 8.230 nan 0.000 0.406 178 V N 0.308 120.151 119.914 -0.119 0.000 2.789 178 V HA 0.412 4.529 4.120 -0.005 0.000 0.311 178 V C -0.898 175.097 176.094 -0.165 0.000 1.073 178 V CA -0.523 61.703 62.300 -0.124 0.000 0.921 178 V CB 2.068 33.879 31.823 -0.019 0.000 1.009 178 V HN 0.752 nan 8.190 nan 0.000 0.426 179 E N 4.048 124.162 120.200 -0.145 0.000 2.155 179 E HA 0.518 4.864 4.350 -0.005 0.000 0.264 179 E C -1.311 175.247 176.600 -0.070 0.000 0.886 179 E CA -0.647 55.677 56.400 -0.126 0.000 0.752 179 E CB 1.336 31.037 29.700 0.001 0.000 1.133 179 E HN 0.632 nan 8.360 nan 0.000 0.414 180 L N 4.275 125.461 121.223 -0.062 0.000 2.360 180 L HA 0.139 4.475 4.340 -0.005 0.000 0.276 180 L C 0.454 177.374 176.870 0.083 0.000 1.121 180 L CA -0.449 54.415 54.840 0.041 0.000 0.845 180 L CB 0.307 42.339 42.059 -0.046 0.000 1.143 180 L HN 0.532 nan 8.230 nan 0.000 0.452 181 H N 2.965 122.096 119.070 0.103 0.000 3.118 181 H HA 0.076 4.629 4.556 -0.004 0.000 0.266 181 H C 0.313 175.714 175.328 0.122 0.000 1.465 181 H CA -0.012 56.089 56.048 0.090 0.000 1.460 181 H CB 0.809 30.681 29.762 0.184 0.000 1.661 181 H HN 0.534 nan 8.280 nan 0.000 0.516 182 S N 3.044 118.887 115.700 0.238 0.000 2.537 182 S HA 0.580 5.046 4.470 -0.005 0.000 0.246 182 S C 0.017 174.619 174.600 0.003 0.000 1.036 182 S CA 0.051 58.322 58.200 0.117 0.000 1.041 182 S CB -0.546 62.652 63.200 -0.004 0.000 0.799 182 S HN 0.747 nan 8.310 nan 0.000 0.456 183 A N -0.026 122.874 122.820 0.134 0.000 2.486 183 A HA 0.725 5.042 4.320 -0.005 0.000 0.277 183 A C -0.048 177.646 177.584 0.182 0.000 1.282 183 A CA -0.575 51.334 52.037 -0.213 0.000 0.784 183 A CB 0.122 18.802 19.000 -0.532 0.000 1.350 183 A HN 0.680 nan 8.150 nan 0.000 0.454 184 H N -1.005 118.142 119.070 0.128 0.000 2.776 184 H HA -0.205 4.347 4.556 -0.006 0.000 0.300 184 H C 1.240 176.673 175.328 0.174 0.000 1.161 184 H CA 1.116 57.357 56.048 0.321 0.000 1.147 184 H CB -1.436 28.675 29.762 0.582 0.000 1.366 184 H HN 2.250 nan 8.280 nan 0.000 0.397 185 G N -1.625 107.459 108.800 0.472 0.000 2.153 185 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.252 185 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.252 185 G C 0.034 174.782 174.900 -0.253 0.000 0.994 185 G CA 0.654 45.748 45.100 -0.009 0.000 0.698 185 G HN 0.608 nan 8.290 nan 0.000 0.521 186 Y N -1.584 118.831 120.300 0.190 0.000 2.378 186 Y HA 0.540 5.085 4.550 -0.007 0.000 0.351 186 Y C 1.848 177.834 175.900 0.144 0.000 1.351 186 Y CA -0.413 57.748 58.100 0.102 0.000 1.616 186 Y CB -0.058 38.400 38.460 -0.004 0.000 1.622 186 Y HN 0.030 nan 8.280 nan 0.000 0.568 187 L N 0.433 121.844 121.223 0.314 0.000 1.991 187 L HA -0.292 4.044 4.340 -0.005 0.000 0.221 187 L C 1.874 178.936 176.870 0.319 0.000 1.079 187 L CA 1.871 56.869 54.840 0.263 0.000 0.778 187 L CB -1.006 41.155 42.059 0.171 0.000 0.893 187 L HN 0.691 nan 8.230 nan 0.000 0.437 188 L N -1.727 119.669 121.223 0.288 0.000 2.042 188 L HA -0.289 4.048 4.340 -0.005 0.000 0.210 188 L C 2.600 179.647 176.870 0.294 0.000 1.076 188 L CA 1.824 56.793 54.840 0.215 0.000 0.749 188 L CB -0.837 41.291 42.059 0.115 0.000 0.893 188 L HN 0.507 nan 8.230 nan 0.000 0.432 189 H N -0.317 118.851 119.070 0.162 0.000 2.457 189 H HA -0.140 4.412 4.556 -0.006 0.000 0.294 189 H C 2.293 177.693 175.328 0.120 0.000 1.064 189 H CA 0.865 56.986 56.048 0.123 0.000 1.330 189 H CB 0.389 30.206 29.762 0.090 0.000 1.395 189 H HN 0.416 nan 8.280 nan 0.000 0.541 190 Q N -0.415 119.484 119.800 0.164 0.000 2.170 190 Q HA -0.153 4.184 4.340 -0.005 0.000 0.203 190 Q C 1.685 177.690 176.000 0.008 0.000 0.976 190 Q CA 1.548 57.360 55.803 0.015 0.000 0.858 190 Q CB 0.055 28.802 28.738 0.015 0.000 0.907 190 Q HN 0.464 nan 8.270 nan 0.000 0.433 191 F N -0.244 119.730 119.950 0.040 0.000 2.234 191 F HA -0.072 4.449 4.527 -0.010 0.000 0.296 191 F C 1.848 177.693 175.800 0.075 0.000 1.089 191 F CA 0.634 58.667 58.000 0.056 0.000 1.343 191 F CB 0.090 39.133 39.000 0.072 0.000 1.040 191 F HN 0.002 nan 8.300 nan 0.000 0.498 192 L N -1.045 120.353 121.223 0.291 0.000 2.083 192 L HA -0.145 4.192 4.340 -0.005 0.000 0.209 192 L C 1.280 178.243 176.870 0.156 0.000 1.083 192 L CA 0.667 55.648 54.840 0.235 0.000 0.752 192 L CB -0.456 41.780 42.059 0.294 0.000 0.899 192 L HN -0.030 nan 8.230 nan 0.000 0.433 193 S N -0.050 115.697 115.700 0.077 0.000 2.489 193 S HA 0.200 4.666 4.470 -0.005 0.000 0.277 193 S C -1.370 173.219 174.600 -0.019 0.000 1.230 193 S CA -1.625 56.575 58.200 0.000 0.000 1.053 193 S CB 1.048 64.164 63.200 -0.139 0.000 0.955 193 S HN -0.030 nan 8.310 nan 0.000 0.488 194 P HA -0.074 nan 4.420 nan 0.000 0.223 194 P C 1.333 178.610 177.300 -0.038 0.000 1.151 194 P CA 0.831 63.920 63.100 -0.018 0.000 0.787 194 P CB -0.139 31.558 31.700 -0.006 0.000 0.788 195 S N 0.143 115.818 115.700 -0.042 0.000 2.428 195 S HA -0.063 4.404 4.470 -0.005 0.000 0.230 195 S C 1.877 176.435 174.600 -0.070 0.000 1.014 195 S CA 1.321 59.492 58.200 -0.048 0.000 0.957 195 S CB -1.194 61.981 63.200 -0.041 0.000 0.784 195 S HN 0.295 nan 8.310 nan 0.000 0.499 196 S N 0.171 115.815 115.700 -0.093 0.000 2.559 196 S HA 0.316 4.783 4.470 -0.005 0.000 0.226 196 S C 0.142 174.649 174.600 -0.155 0.000 1.000 196 S CA -0.593 57.535 58.200 -0.119 0.000 0.948 196 S CB -0.266 62.852 63.200 -0.137 0.000 0.870 196 S HN 0.416 nan 8.310 nan 0.000 0.497 197 N N 1.863 120.482 118.700 -0.135 0.000 2.524 197 N HA 0.311 5.048 4.740 -0.005 0.000 0.261 197 N C -0.656 174.793 175.510 -0.102 0.000 0.998 197 N CA -0.175 52.775 53.050 -0.167 0.000 0.915 197 N CB 1.572 39.971 38.487 -0.146 0.000 1.187 197 N HN 0.287 nan 8.380 nan 0.000 0.507 198 Q N 1.720 121.458 119.800 -0.103 0.000 2.157 198 Q HA 0.263 4.600 4.340 -0.005 0.000 0.229 198 Q C -0.193 175.778 176.000 -0.049 0.000 0.827 198 Q CA -0.310 55.456 55.803 -0.063 0.000 1.055 198 Q CB 1.003 29.706 28.738 -0.058 0.000 1.157 198 Q HN 0.342 nan 8.270 nan 0.000 0.482 199 R N 0.748 121.217 120.500 -0.053 0.000 2.679 199 R HA 0.027 4.364 4.340 -0.005 0.000 0.268 199 R C 1.112 177.421 176.300 0.014 0.000 1.044 199 R CA 0.882 56.974 56.100 -0.012 0.000 1.105 199 R CB 0.340 30.654 30.300 0.022 0.000 0.989 199 R HN 0.128 nan 8.270 nan 0.000 0.447 200 T N -3.237 111.332 114.554 0.024 0.000 3.044 200 T HA 0.030 4.377 4.350 -0.005 0.000 0.260 200 T C 0.202 174.924 174.700 0.037 0.000 1.019 200 T CA -0.411 61.702 62.100 0.022 0.000 0.921 200 T CB -0.141 68.733 68.868 0.011 0.000 1.053 200 T HN 0.645 nan 8.240 nan 0.000 0.533 201 D N 1.415 121.858 120.400 0.071 0.000 2.496 201 D HA 0.061 4.698 4.640 -0.005 0.000 0.283 201 D C 1.513 177.855 176.300 0.070 0.000 1.214 201 D CA -0.687 53.366 54.000 0.087 0.000 1.089 201 D CB 0.258 41.144 40.800 0.144 0.000 1.141 201 D HN 0.105 nan 8.370 nan 0.000 0.580 202 Q N -0.889 118.932 119.800 0.035 0.000 2.515 202 Q HA -0.113 4.224 4.340 -0.005 0.000 0.212 202 Q C 0.139 175.987 176.000 -0.254 0.000 0.970 202 Q CA 0.894 56.624 55.803 -0.122 0.000 0.941 202 Q CB -0.533 28.078 28.738 -0.212 0.000 0.998 202 Q HN 0.615 nan 8.270 nan 0.000 0.518 203 Y N 0.159 120.517 120.300 0.098 0.000 2.555 203 Y HA 0.500 5.049 4.550 -0.001 0.000 0.259 203 Y C 0.999 177.003 175.900 0.173 0.000 1.179 203 Y CA 0.013 58.217 58.100 0.173 0.000 1.230 203 Y CB 1.176 39.811 38.460 0.292 0.000 1.146 203 Y HN 0.184 nan 8.280 nan 0.000 0.526 204 G N -1.795 107.104 108.800 0.165 0.000 2.672 204 G HA2 0.534 4.491 3.960 -0.005 0.000 0.292 204 G HA3 0.534 4.491 3.960 -0.005 0.000 0.292 204 G C 0.119 175.041 174.900 0.036 0.000 1.375 204 G CA -0.180 44.974 45.100 0.091 0.000 0.890 204 G HN 0.347 nan 8.290 nan 0.000 0.476 205 G N 0.082 108.891 108.800 0.015 0.000 3.138 205 G HA2 0.078 4.035 3.960 -0.005 0.000 0.247 205 G HA3 0.078 4.035 3.960 -0.005 0.000 0.247 205 G C 1.014 175.904 174.900 -0.016 0.000 1.642 205 G CA 0.705 45.802 45.100 -0.005 0.000 1.087 205 G HN 2.308 nan 8.290 nan 0.000 0.558 206 S N 0.417 116.097 115.700 -0.034 0.000 2.580 206 S HA 0.441 4.908 4.470 -0.005 0.000 0.266 206 S C 1.511 176.066 174.600 -0.075 0.000 1.354 206 S CA 0.662 58.823 58.200 -0.065 0.000 1.008 206 S CB 1.688 64.835 63.200 -0.089 0.000 0.898 206 S HN 1.952 nan 8.310 nan 0.000 0.555 207 V N 1.319 121.154 119.914 -0.131 0.000 2.490 207 V HA -0.123 3.994 4.120 -0.005 0.000 0.250 207 V C 2.273 178.257 176.094 -0.183 0.000 1.061 207 V CA 2.396 64.611 62.300 -0.141 0.000 1.064 207 V CB -1.151 30.543 31.823 -0.216 0.000 0.670 207 V HN 0.943 nan 8.190 nan 0.000 0.461 208 E N 0.664 120.681 120.200 -0.304 0.000 2.077 208 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 208 E C 2.047 178.635 176.600 -0.021 0.000 0.989 208 E CA 1.775 58.070 56.400 -0.176 0.000 0.800 208 E CB -0.366 29.238 29.700 -0.159 0.000 0.746 208 E HN 0.600 nan 8.360 nan 0.000 0.452 209 N N 0.171 118.842 118.700 -0.047 0.000 2.142 209 N HA -0.064 4.672 4.740 -0.005 0.000 0.186 209 N C 1.537 177.086 175.510 0.065 0.000 1.023 209 N CA 0.846 53.875 53.050 -0.035 0.000 0.852 209 N CB -0.088 38.378 38.487 -0.035 0.000 0.998 209 N HN 0.081 nan 8.380 nan 0.000 0.424 210 R N 0.198 120.754 120.500 0.094 0.000 2.148 210 R HA 0.102 4.438 4.340 -0.005 0.000 0.227 210 R C 1.530 177.956 176.300 0.210 0.000 1.103 210 R CA 1.123 57.328 56.100 0.175 0.000 0.983 210 R CB -0.078 30.297 30.300 0.125 0.000 0.874 210 R HN 0.154 nan 8.270 nan 0.000 0.451 211 A N 0.472 123.400 122.820 0.179 0.000 2.275 211 A HA 0.031 4.347 4.320 -0.005 0.000 0.212 211 A C 1.865 179.530 177.584 0.135 0.000 1.201 211 A CA -0.071 52.080 52.037 0.189 0.000 0.843 211 A CB -0.173 19.006 19.000 0.298 0.000 0.873 211 A HN 0.148 nan 8.150 nan 0.000 0.492 212 R N -0.467 120.099 120.500 0.110 0.000 2.096 212 R HA -0.188 4.149 4.340 -0.005 0.000 0.240 212 R C 1.987 178.347 176.300 0.100 0.000 1.139 212 R CA 1.967 58.094 56.100 0.046 0.000 0.952 212 R CB -0.407 29.799 30.300 -0.158 0.000 0.854 212 R HN 0.451 nan 8.270 nan 0.000 0.436 213 L N 0.461 121.776 121.223 0.153 0.000 1.970 213 L HA -0.155 4.182 4.340 -0.005 0.000 0.212 213 L C 2.271 179.076 176.870 -0.107 0.000 1.071 213 L CA 1.786 56.613 54.840 -0.022 0.000 0.751 213 L CB -0.917 40.901 42.059 -0.402 0.000 0.889 213 L HN 0.118 nan 8.230 nan 0.000 0.432 214 V N -0.444 119.415 119.914 -0.092 0.000 2.392 214 V HA -0.289 3.828 4.120 -0.005 0.000 0.249 214 V C 2.507 178.533 176.094 -0.113 0.000 1.059 214 V CA 2.215 64.435 62.300 -0.133 0.000 1.051 214 V CB -0.265 31.519 31.823 -0.065 0.000 0.658 214 V HN 0.527 nan 8.190 nan 0.000 0.455 215 L N -0.503 120.690 121.223 -0.050 0.000 2.093 215 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 215 L C 2.571 179.414 176.870 -0.045 0.000 1.085 215 L CA 1.850 56.664 54.840 -0.044 0.000 0.755 215 L CB -0.590 41.460 42.059 -0.015 0.000 0.904 215 L HN 0.392 nan 8.230 nan 0.000 0.435 216 E N -0.360 119.821 120.200 -0.031 0.000 2.110 216 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 216 E C 2.276 178.844 176.600 -0.053 0.000 0.988 216 E CA 1.169 57.558 56.400 -0.018 0.000 0.804 216 E CB 0.005 29.718 29.700 0.022 0.000 0.745 216 E HN 0.254 nan 8.360 nan 0.000 0.458 217 V N 0.690 120.528 119.914 -0.126 0.000 2.307 217 V HA -0.223 3.893 4.120 -0.005 0.000 0.245 217 V C 2.307 178.321 176.094 -0.134 0.000 1.045 217 V CA 1.242 63.425 62.300 -0.194 0.000 1.024 217 V CB -0.292 31.231 31.823 -0.501 0.000 0.651 217 V HN 0.137 nan 8.190 nan 0.000 0.449 218 V N 0.207 120.045 119.914 -0.128 0.000 2.287 218 V HA -0.275 3.841 4.120 -0.005 0.000 0.248 218 V C 2.310 178.377 176.094 -0.045 0.000 1.053 218 V CA 2.267 64.515 62.300 -0.087 0.000 1.027 218 V CB -0.695 31.081 31.823 -0.079 0.000 0.646 218 V HN 0.566 nan 8.190 nan 0.000 0.447 219 D N 0.242 120.620 120.400 -0.036 0.000 2.117 219 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 219 D C 2.232 178.533 176.300 0.002 0.000 0.987 219 D CA 1.652 55.643 54.000 -0.015 0.000 0.829 219 D CB -0.279 40.514 40.800 -0.011 0.000 0.961 219 D HN 0.448 nan 8.370 nan 0.000 0.460 220 A N 0.836 123.659 122.820 0.005 0.000 1.902 220 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 220 A C 2.479 180.094 177.584 0.052 0.000 1.181 220 A CA 2.088 54.144 52.037 0.030 0.000 0.623 220 A CB -0.768 18.255 19.000 0.039 0.000 0.818 220 A HN 0.241 nan 8.150 nan 0.000 0.443 221 V N -3.381 116.562 119.914 0.049 0.000 2.719 221 V HA -0.168 3.948 4.120 -0.005 0.000 0.252 221 V C 2.229 178.376 176.094 0.088 0.000 1.065 221 V CA 1.589 63.940 62.300 0.086 0.000 1.086 221 V CB -1.601 30.271 31.823 0.082 0.000 0.700 221 V HN 0.519 nan 8.190 nan 0.000 0.467 222 C N 1.200 120.524 119.300 0.039 0.000 2.440 222 C HA -0.086 4.370 4.460 -0.005 0.000 0.278 222 C C 2.806 177.830 174.990 0.057 0.000 1.295 222 C CA 1.630 60.664 59.018 0.026 0.000 1.738 222 C CB -1.573 26.163 27.740 -0.008 0.000 1.987 222 C HN 0.800 nan 8.230 nan 0.000 0.492 223 N N 0.995 119.727 118.700 0.054 0.000 2.171 223 N HA -0.146 4.591 4.740 -0.005 0.000 0.184 223 N C 1.756 177.316 175.510 0.083 0.000 1.021 223 N CA 1.580 54.664 53.050 0.056 0.000 0.854 223 N CB -0.255 38.256 38.487 0.039 0.000 0.994 223 N HN 0.485 nan 8.380 nan 0.000 0.426 224 E N -0.233 120.027 120.200 0.100 0.000 2.051 224 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 224 E C 1.185 177.887 176.600 0.170 0.000 0.991 224 E CA 1.238 57.701 56.400 0.106 0.000 0.799 224 E CB -0.246 29.516 29.700 0.102 0.000 0.748 224 E HN 0.435 nan 8.360 nan 0.000 0.449 225 W N -0.540 120.762 121.300 0.003 0.000 4.432 225 W HA 0.549 5.205 4.660 -0.006 0.000 0.381 225 W C -0.189 176.327 176.519 -0.006 0.000 3.372 225 W CA 0.411 57.757 57.345 0.000 0.000 1.285 225 W CB 0.033 29.492 29.460 -0.000 0.000 2.109 225 W HN -0.083 nan 8.180 nan 0.000 0.373 226 S N -0.831 114.953 115.700 0.141 0.000 2.535 226 S HA 0.508 4.975 4.470 -0.005 0.000 0.272 226 S C 0.357 174.865 174.600 -0.153 0.000 1.149 226 S CA 0.038 58.210 58.200 -0.046 0.000 0.888 226 S CB 1.179 64.315 63.200 -0.107 0.000 1.110 226 S HN 0.541 nan 8.310 nan 0.000 0.463 227 A N 2.464 125.225 122.820 -0.099 0.000 1.948 227 A HA -0.121 4.196 4.320 -0.005 0.000 0.220 227 A C 1.443 178.932 177.584 -0.158 0.000 1.177 227 A CA 2.305 54.276 52.037 -0.109 0.000 0.636 227 A CB -0.822 18.132 19.000 -0.078 0.000 0.815 227 A HN 0.948 nan 8.150 nan 0.000 0.449 228 D N -1.614 118.680 120.400 -0.177 0.000 2.338 228 D HA -0.051 4.585 4.640 -0.005 0.000 0.239 228 D C 1.271 177.401 176.300 -0.283 0.000 1.095 228 D CA 0.258 54.149 54.000 -0.181 0.000 0.888 228 D CB -0.199 40.518 40.800 -0.139 0.000 0.899 228 D HN 0.323 nan 8.370 nan 0.000 0.525 229 R N -0.158 120.085 120.500 -0.429 0.000 2.404 229 R HA 0.230 4.567 4.340 -0.005 0.000 0.237 229 R C 0.031 176.058 176.300 -0.456 0.000 0.907 229 R CA -0.277 55.426 56.100 -0.662 0.000 1.063 229 R CB 1.001 30.414 30.300 -1.479 0.000 1.134 229 R HN 0.182 nan 8.270 nan 0.000 0.529 230 I N 0.754 121.133 120.570 -0.320 0.000 2.336 230 I HA 0.412 4.578 4.170 -0.005 0.000 0.292 230 I C 0.719 176.598 176.117 -0.397 0.000 0.991 230 I CA -0.712 60.423 61.300 -0.275 0.000 1.227 230 I CB 1.120 39.015 38.000 -0.174 0.000 1.366 230 I HN -0.053 nan 8.210 nan 0.000 0.466 231 G N 5.983 114.432 108.800 -0.586 0.000 2.569 231 G HA2 0.808 4.764 3.960 -0.005 0.000 0.300 231 G HA3 0.808 4.764 3.960 -0.005 0.000 0.300 231 G C -1.477 173.066 174.900 -0.595 0.000 1.269 231 G CA -0.550 43.862 45.100 -1.147 0.000 0.959 231 G HN 0.536 nan 8.290 nan 0.000 0.478 232 I N -0.225 120.082 120.570 -0.439 0.000 2.656 232 I HA 0.592 4.759 4.170 -0.005 0.000 0.292 232 I C -0.853 175.218 176.117 -0.075 0.000 1.144 232 I CA -1.070 60.116 61.300 -0.190 0.000 1.038 232 I CB 2.172 40.073 38.000 -0.165 0.000 1.244 232 I HN 0.511 nan 8.210 nan 0.000 0.420 233 R N 6.854 127.297 120.500 -0.096 0.000 2.393 233 R HA 0.754 5.091 4.340 -0.005 0.000 0.310 233 R C -1.447 174.725 176.300 -0.212 0.000 0.968 233 R CA -0.517 55.473 56.100 -0.184 0.000 0.867 233 R CB 1.625 31.684 30.300 -0.401 0.000 1.124 233 R HN 0.513 nan 8.270 nan 0.000 0.450 234 V N 0.570 120.350 119.914 -0.222 0.000 3.001 234 V HA 0.712 4.828 4.120 -0.005 0.000 0.314 234 V C -0.528 175.391 176.094 -0.292 0.000 1.099 234 V CA -0.698 61.458 62.300 -0.241 0.000 0.989 234 V CB 2.172 33.909 31.823 -0.144 0.000 1.040 234 V HN 0.842 nan 8.190 nan 0.000 0.434 235 S N 0.271 115.716 115.700 -0.425 0.000 2.359 235 S HA 0.463 4.930 4.470 -0.005 0.000 0.148 235 S C -1.833 172.580 174.600 -0.313 0.000 1.610 235 S CA -0.460 57.441 58.200 -0.499 0.000 1.274 235 S CB 1.061 63.567 63.200 -1.156 0.000 1.380 235 S HN 0.779 nan 8.310 nan 0.000 0.380 236 P HA 0.181 nan 4.420 nan 0.000 0.233 236 P C -0.112 177.295 177.300 0.179 0.000 1.167 236 P CA 0.296 63.458 63.100 0.103 0.000 0.770 236 P CB 0.132 31.899 31.700 0.111 0.000 0.837 237 I N 0.067 120.793 120.570 0.260 0.000 2.389 237 I HA 0.543 4.710 4.170 -0.005 0.000 0.288 237 I C 1.040 177.403 176.117 0.410 0.000 0.999 237 I CA -0.093 61.323 61.300 0.193 0.000 1.129 237 I CB 0.527 38.493 38.000 -0.057 0.000 1.288 237 I HN 0.158 nan 8.210 nan 0.000 0.444 238 G N 4.992 113.950 108.800 0.263 0.000 2.549 238 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.404 238 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.404 238 G C -0.424 174.596 174.900 0.200 0.000 1.292 238 G CA -0.405 44.795 45.100 0.167 0.000 0.935 238 G HN 0.844 nan 8.290 nan 0.000 0.512 239 T N -1.950 112.557 114.554 -0.078 0.000 2.797 239 T HA 0.767 5.114 4.350 -0.005 0.000 0.279 239 T C -0.815 173.745 174.700 -0.233 0.000 0.991 239 T CA -0.580 61.522 62.100 0.002 0.000 0.979 239 T CB 1.566 70.420 68.868 -0.024 0.000 0.943 239 T HN 1.037 nan 8.240 nan 0.000 0.444 240 F N 0.982 121.013 119.950 0.135 0.000 2.569 240 F HA 0.558 5.081 4.527 -0.006 0.000 0.312 240 F C 0.679 176.533 175.800 0.090 0.000 1.109 240 F CA -1.126 56.961 58.000 0.145 0.000 0.919 240 F CB 2.119 41.284 39.000 0.276 0.000 1.211 240 F HN 0.651 nan 8.300 nan 0.000 0.446 241 Q N 2.467 122.402 119.800 0.224 0.000 2.411 241 Q HA -0.334 4.003 4.340 -0.005 0.000 0.305 241 Q C 0.405 176.441 176.000 0.060 0.000 1.273 241 Q CA 1.597 57.472 55.803 0.120 0.000 0.895 241 Q CB -1.572 27.215 28.738 0.081 0.000 1.198 241 Q HN 0.897 nan 8.270 nan 0.000 0.470 242 N N -3.684 115.050 118.700 0.056 0.000 2.924 242 N HA -0.243 4.493 4.740 -0.005 0.000 0.210 242 N C -0.119 175.399 175.510 0.014 0.000 0.902 242 N CA 0.692 53.755 53.050 0.022 0.000 1.061 242 N CB -1.168 37.320 38.487 0.001 0.000 0.985 242 N HN 0.480 nan 8.380 nan 0.000 0.600 243 V N 0.614 120.540 119.914 0.020 0.000 2.427 243 V HA 0.483 4.600 4.120 -0.005 0.000 0.268 243 V C -0.082 176.033 176.094 0.035 0.000 1.046 243 V CA -0.257 62.018 62.300 -0.040 0.000 0.970 243 V CB 1.461 33.175 31.823 -0.182 0.000 1.001 243 V HN 0.158 nan 8.190 nan 0.000 0.476 244 D N 4.580 124.991 120.400 0.018 0.000 2.168 244 D HA 0.296 4.933 4.640 -0.005 0.000 0.246 244 D C -0.056 176.285 176.300 0.068 0.000 1.050 244 D CA -0.463 53.581 54.000 0.074 0.000 0.857 244 D CB 1.138 41.962 40.800 0.041 0.000 1.169 244 D HN 0.666 nan 8.370 nan 0.000 0.453 245 N N 2.251 121.041 118.700 0.150 0.000 2.518 245 N HA 0.243 4.980 4.740 -0.005 0.000 0.266 245 N C 0.786 176.343 175.510 0.078 0.000 1.196 245 N CA -0.090 53.048 53.050 0.146 0.000 0.947 245 N CB 1.115 39.727 38.487 0.208 0.000 1.098 245 N HN 0.617 nan 8.380 nan 0.000 0.450 246 G N 1.957 110.792 108.800 0.058 0.000 0.000 246 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.000 246 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.000 246 G C -1.031 173.882 174.900 0.022 0.000 0.000 246 G CA -0.512 44.607 45.100 0.032 0.000 0.000 246 G HN 0.445 nan 8.290 nan 0.000 0.000 247 P HA -0.008 nan 4.420 nan 0.000 0.233 247 P C 0.120 177.419 177.300 -0.001 0.000 1.167 247 P CA 0.802 63.903 63.100 0.002 0.000 0.770 247 P CB 0.215 31.914 31.700 -0.002 0.000 0.837 248 N N 0.160 118.863 118.700 0.005 0.000 2.598 248 N HA 0.035 4.772 4.740 -0.005 0.000 0.309 248 N C 1.148 176.666 175.510 0.013 0.000 1.645 248 N CA -0.298 52.754 53.050 0.004 0.000 0.936 248 N CB 0.111 38.601 38.487 0.005 0.000 1.323 248 N HN 0.234 nan 8.380 nan 0.000 0.497 249 E N 0.635 120.838 120.200 0.006 0.000 2.085 249 E HA -0.259 4.088 4.350 -0.005 0.000 0.194 249 E C 0.832 177.428 176.600 -0.006 0.000 0.994 249 E CA 1.182 57.590 56.400 0.014 0.000 0.801 249 E CB -0.064 29.639 29.700 0.005 0.000 0.743 249 E HN 0.445 nan 8.360 nan 0.000 0.453 250 E N 0.997 121.158 120.200 -0.064 0.000 2.031 250 E HA -0.182 4.164 4.350 -0.005 0.000 0.193 250 E C 2.269 178.923 176.600 0.090 0.000 0.994 250 E CA 1.057 57.421 56.400 -0.059 0.000 0.800 250 E CB -0.208 29.418 29.700 -0.124 0.000 0.752 250 E HN 0.434 nan 8.360 nan 0.000 0.447 251 A N 1.925 124.786 122.820 0.068 0.000 1.883 251 A HA -0.238 4.079 4.320 -0.005 0.000 0.217 251 A C 1.749 179.411 177.584 0.130 0.000 1.186 251 A CA 1.996 54.089 52.037 0.093 0.000 0.624 251 A CB -0.517 18.517 19.000 0.056 0.000 0.822 251 A HN 0.105 nan 8.150 nan 0.000 0.444 252 D N -0.021 120.444 120.400 0.109 0.000 2.144 252 D HA -0.032 4.604 4.640 -0.005 0.000 0.199 252 D C 2.180 178.603 176.300 0.205 0.000 0.984 252 D CA 1.461 55.550 54.000 0.148 0.000 0.834 252 D CB -0.410 40.452 40.800 0.104 0.000 0.955 252 D HN 0.442 nan 8.370 nan 0.000 0.465 253 A N 0.534 123.457 122.820 0.172 0.000 1.898 253 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 253 A C 2.322 180.009 177.584 0.173 0.000 1.181 253 A CA 0.856 53.003 52.037 0.184 0.000 0.620 253 A CB -0.741 18.402 19.000 0.237 0.000 0.819 253 A HN 0.215 nan 8.150 nan 0.000 0.442 254 L N -1.906 119.432 121.223 0.192 0.000 2.141 254 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 254 L C 2.585 179.525 176.870 0.116 0.000 1.094 254 L CA 1.612 56.531 54.840 0.132 0.000 0.763 254 L CB -0.671 41.471 42.059 0.138 0.000 0.908 254 L HN 0.629 nan 8.230 nan 0.000 0.437 255 Y N 0.644 120.980 120.300 0.059 0.000 2.145 255 Y HA -0.252 4.294 4.550 -0.006 0.000 0.286 255 Y C 2.419 178.346 175.900 0.045 0.000 1.145 255 Y CA 1.412 59.540 58.100 0.047 0.000 1.148 255 Y CB -0.245 38.240 38.460 0.041 0.000 0.981 255 Y HN -0.025 nan 8.280 nan 0.000 0.507 256 L N -0.214 120.991 121.223 -0.030 0.000 2.012 256 L HA -0.246 4.091 4.340 -0.005 0.000 0.210 256 L C 2.225 179.012 176.870 -0.139 0.000 1.073 256 L CA 1.467 56.236 54.840 -0.117 0.000 0.748 256 L CB -0.524 41.563 42.059 0.047 0.000 0.891 256 L HN 0.347 nan 8.230 nan 0.000 0.431 257 I N 0.061 120.594 120.570 -0.062 0.000 2.226 257 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 257 I C 2.449 178.571 176.117 0.008 0.000 1.100 257 I CA 1.426 62.706 61.300 -0.033 0.000 1.374 257 I CB -1.219 36.767 38.000 -0.023 0.000 1.057 257 I HN 0.378 nan 8.210 nan 0.000 0.413 258 E N 0.446 120.618 120.200 -0.047 0.000 2.110 258 E HA -0.211 4.135 4.350 -0.005 0.000 0.193 258 E C 2.017 178.569 176.600 -0.081 0.000 0.988 258 E CA 0.839 57.220 56.400 -0.033 0.000 0.804 258 E CB -0.016 29.655 29.700 -0.048 0.000 0.745 258 E HN 0.447 nan 8.360 nan 0.000 0.458 259 E N 0.830 120.897 120.200 -0.222 0.000 2.072 259 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 259 E C 2.300 178.850 176.600 -0.083 0.000 0.985 259 E CA 0.656 56.929 56.400 -0.211 0.000 0.801 259 E CB -0.199 29.279 29.700 -0.369 0.000 0.750 259 E HN 0.305 nan 8.360 nan 0.000 0.452 260 L N 0.463 121.663 121.223 -0.038 0.000 2.083 260 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 260 L C 2.528 179.490 176.870 0.153 0.000 1.083 260 L CA 1.113 55.984 54.840 0.052 0.000 0.752 260 L CB -0.541 41.549 42.059 0.052 0.000 0.899 260 L HN 0.056 nan 8.230 nan 0.000 0.433 261 A N 0.179 123.120 122.820 0.200 0.000 1.940 261 A HA -0.225 4.092 4.320 -0.005 0.000 0.219 261 A C 2.268 179.845 177.584 -0.011 0.000 1.176 261 A CA 1.618 53.738 52.037 0.138 0.000 0.631 261 A CB -0.371 18.747 19.000 0.197 0.000 0.814 261 A HN 0.349 nan 8.150 nan 0.000 0.446 262 K N -0.956 119.433 120.400 -0.018 0.000 2.280 262 K HA -0.119 4.197 4.320 -0.005 0.000 0.202 262 K C 1.808 178.373 176.600 -0.059 0.000 1.047 262 K CA 1.296 57.550 56.287 -0.055 0.000 0.942 262 K CB -0.087 32.384 32.500 -0.048 0.000 0.739 262 K HN 0.227 nan 8.250 nan 0.000 0.457 263 R N -0.357 120.120 120.500 -0.038 0.000 2.297 263 R HA 0.061 4.398 4.340 -0.005 0.000 0.197 263 R C 0.804 177.069 176.300 -0.058 0.000 0.943 263 R CA 0.596 56.672 56.100 -0.040 0.000 1.038 263 R CB 0.059 30.344 30.300 -0.024 0.000 0.957 263 R HN 0.319 nan 8.270 nan 0.000 0.484 264 G N 1.936 110.686 108.800 -0.084 0.000 2.323 264 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.292 264 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.292 264 G C 0.318 175.159 174.900 -0.098 0.000 1.040 264 G CA 0.583 45.606 45.100 -0.129 0.000 0.942 264 G HN 0.475 nan 8.290 nan 0.000 0.506 265 I N -3.172 117.378 120.570 -0.034 0.000 3.004 265 I HA 0.621 4.788 4.170 -0.005 0.000 0.287 265 I C 1.634 177.765 176.117 0.024 0.000 1.144 265 I CA -0.289 61.006 61.300 -0.008 0.000 1.353 265 I CB 0.470 38.486 38.000 0.026 0.000 1.417 265 I HN 0.147 nan 8.210 nan 0.000 0.602 266 A N 3.642 126.450 122.820 -0.020 0.000 1.908 266 A HA -0.024 4.292 4.320 -0.005 0.000 0.218 266 A C 0.740 178.487 177.584 0.272 0.000 1.181 266 A CA 1.915 53.981 52.037 0.049 0.000 0.627 266 A CB -0.705 18.289 19.000 -0.010 0.000 0.818 266 A HN 0.956 nan 8.150 nan 0.000 0.445 267 Y N -4.987 115.440 120.300 0.211 0.000 2.677 267 Y HA 0.630 5.177 4.550 -0.005 0.000 0.334 267 Y C -1.404 174.526 175.900 0.051 0.000 1.196 267 Y CA -1.758 56.499 58.100 0.261 0.000 1.059 267 Y CB 0.820 39.346 38.460 0.110 0.000 1.315 267 Y HN 0.097 nan 8.280 nan 0.000 0.455 268 L N 3.161 124.447 121.223 0.104 0.000 2.319 268 L HA 0.479 4.815 4.340 -0.005 0.000 0.281 268 L C -1.384 175.526 176.870 0.068 0.000 1.005 268 L CA -0.336 54.327 54.840 -0.295 0.000 0.828 268 L CB 1.070 42.474 42.059 -1.091 0.000 1.227 268 L HN 0.900 nan 8.230 nan 0.000 0.415 269 H N 5.996 125.098 119.070 0.053 0.000 2.541 269 H HA 0.508 5.061 4.556 -0.005 0.000 0.316 269 H C -1.017 174.272 175.328 -0.065 0.000 1.043 269 H CA -0.859 55.193 56.048 0.008 0.000 1.232 269 H CB 0.933 30.759 29.762 0.106 0.000 1.406 269 H HN 0.620 nan 8.280 nan 0.000 0.469 270 M N 4.029 123.735 119.600 0.176 0.000 2.101 270 M HA 0.113 4.590 4.480 -0.005 0.000 0.340 270 M C -0.079 176.239 176.300 0.031 0.000 1.057 270 M CA -0.507 54.835 55.300 0.070 0.000 0.984 270 M CB 1.782 34.470 32.600 0.146 0.000 1.560 270 M HN 0.414 nan 8.290 nan 0.000 0.435 271 S N 2.701 118.372 115.700 -0.047 0.000 2.399 271 S HA 0.163 4.630 4.470 -0.005 0.000 0.301 271 S C 0.861 175.569 174.600 0.180 0.000 1.093 271 S CA -0.460 57.770 58.200 0.051 0.000 1.077 271 S CB 0.272 63.521 63.200 0.083 0.000 0.980 271 S HN 0.755 nan 8.310 nan 0.000 0.494 272 E N 2.595 122.856 120.200 0.101 0.000 2.152 272 E HA 0.002 4.349 4.350 -0.005 0.000 0.192 272 E C 0.742 177.543 176.600 0.335 0.000 0.983 272 E CA 0.830 57.223 56.400 -0.011 0.000 0.818 272 E CB 0.168 29.577 29.700 -0.484 0.000 0.758 272 E HN 0.795 nan 8.360 nan 0.000 0.467 273 T N -2.249 112.517 114.554 0.353 0.000 2.868 273 T HA 0.199 4.545 4.350 -0.005 0.000 0.306 273 T C -0.213 174.644 174.700 0.262 0.000 1.224 273 T CA -1.078 61.144 62.100 0.203 0.000 1.012 273 T CB 2.361 71.261 68.868 0.053 0.000 1.221 273 T HN -0.232 nan 8.240 nan 0.000 0.499 274 D N -0.075 120.217 120.400 -0.179 0.000 1.889 274 D HA 0.175 4.811 4.640 -0.005 0.000 0.278 274 D C 1.258 177.594 176.300 0.060 0.000 1.077 274 D CA 0.027 54.024 54.000 -0.006 0.000 0.968 274 D CB 0.024 40.694 40.800 -0.218 0.000 1.201 274 D HN 0.555 nan 8.370 nan 0.000 0.448 275 L N -0.448 120.800 121.223 0.041 0.000 2.642 275 L HA 0.359 4.696 4.340 -0.005 0.000 0.233 275 L C 1.192 178.092 176.870 0.050 0.000 1.077 275 L CA -0.115 54.770 54.840 0.075 0.000 0.879 275 L CB 0.110 42.236 42.059 0.111 0.000 1.151 275 L HN 0.162 nan 8.230 nan 0.000 0.495 276 A N 0.169 122.996 122.820 0.013 0.000 2.621 276 A HA 0.603 4.920 4.320 -0.005 0.000 0.267 276 A C 0.750 178.321 177.584 -0.022 0.000 1.506 276 A CA 0.235 52.273 52.037 0.002 0.000 0.873 276 A CB -0.697 18.298 19.000 -0.008 0.000 1.577 276 A HN 0.148 nan 8.150 nan 0.000 0.536 277 G N -2.201 106.583 108.800 -0.027 0.000 2.794 277 G HA2 0.520 4.476 3.960 -0.005 0.000 0.249 277 G HA3 0.520 4.476 3.960 -0.005 0.000 0.249 277 G C 0.303 175.166 174.900 -0.062 0.000 1.236 277 G CA 0.415 45.497 45.100 -0.031 0.000 0.880 277 G HN 1.915 nan 8.290 nan 0.000 0.586 278 G N -0.772 108.004 108.800 -0.040 0.000 2.318 278 G HA2 0.400 4.357 3.960 -0.005 0.000 0.306 278 G HA3 0.400 4.357 3.960 -0.005 0.000 0.306 278 G C -0.906 173.998 174.900 0.007 0.000 1.696 278 G CA -0.975 44.100 45.100 -0.042 0.000 0.905 278 G HN 0.609 nan 8.290 nan 0.000 0.700 279 K N 2.863 123.276 120.400 0.021 0.000 2.412 279 K HA 0.391 4.707 4.320 -0.005 0.000 0.281 279 K C -1.519 175.142 176.600 0.102 0.000 1.027 279 K CA -0.730 55.582 56.287 0.042 0.000 0.989 279 K CB 0.756 33.271 32.500 0.025 0.000 0.935 279 K HN 0.419 nan 8.250 nan 0.000 0.475 280 P HA -0.002 nan 4.420 nan 0.000 0.274 280 P C -0.895 176.564 177.300 0.265 0.000 1.231 280 P CA -0.274 62.913 63.100 0.144 0.000 0.790 280 P CB 0.444 32.183 31.700 0.065 0.000 0.951 281 Y N 0.607 120.954 120.300 0.078 0.000 2.511 281 Y HA 0.070 4.617 4.550 -0.006 0.000 0.332 281 Y C 1.653 177.628 175.900 0.126 0.000 1.177 281 Y CA -0.402 57.787 58.100 0.148 0.000 1.422 281 Y CB 0.031 38.643 38.460 0.253 0.000 1.271 281 Y HN 0.329 nan 8.280 nan 0.000 0.550 282 S N 1.789 117.637 115.700 0.247 0.000 2.601 282 S HA 0.197 4.664 4.470 -0.005 0.000 0.271 282 S C 0.822 175.539 174.600 0.195 0.000 1.305 282 S CA -0.756 57.546 58.200 0.170 0.000 1.022 282 S CB 1.135 64.402 63.200 0.113 0.000 0.940 282 S HN 0.726 nan 8.310 nan 0.000 0.525 283 E N 1.310 121.587 120.200 0.128 0.000 2.204 283 E HA -0.131 4.216 4.350 -0.005 0.000 0.195 283 E C 2.211 178.865 176.600 0.090 0.000 0.990 283 E CA 1.072 57.533 56.400 0.102 0.000 0.821 283 E CB -0.368 29.370 29.700 0.063 0.000 0.750 283 E HN 0.838 nan 8.360 nan 0.000 0.477 284 A N 1.026 123.905 122.820 0.099 0.000 1.902 284 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 284 A C 1.944 179.598 177.584 0.116 0.000 1.181 284 A CA 1.031 53.120 52.037 0.087 0.000 0.623 284 A CB -0.711 18.339 19.000 0.084 0.000 0.818 284 A HN 0.369 nan 8.150 nan 0.000 0.443 285 F N 0.352 120.300 119.950 -0.004 0.000 2.146 285 F HA -0.129 4.394 4.527 -0.006 0.000 0.298 285 F C 2.460 178.257 175.800 -0.004 0.000 1.096 285 F CA 1.513 59.491 58.000 -0.037 0.000 1.275 285 F CB -0.061 38.867 39.000 -0.120 0.000 1.008 285 F HN 0.090 nan 8.300 nan 0.000 0.480 286 R N -0.057 120.425 120.500 -0.031 0.000 2.096 286 R HA -0.167 4.170 4.340 -0.005 0.000 0.235 286 R C 2.213 178.436 176.300 -0.128 0.000 1.127 286 R CA 1.411 57.458 56.100 -0.088 0.000 0.968 286 R CB -0.432 29.916 30.300 0.079 0.000 0.861 286 R HN 0.409 nan 8.270 nan 0.000 0.440 287 Q N 0.681 120.438 119.800 -0.071 0.000 2.119 287 Q HA -0.106 4.231 4.340 -0.005 0.000 0.201 287 Q C 1.860 177.802 176.000 -0.096 0.000 0.972 287 Q CA 1.270 57.036 55.803 -0.061 0.000 0.847 287 Q CB 0.016 28.742 28.738 -0.021 0.000 0.903 287 Q HN 0.363 nan 8.270 nan 0.000 0.433 288 K N 0.040 120.363 120.400 -0.127 0.000 2.097 288 K HA -0.063 4.254 4.320 -0.005 0.000 0.205 288 K C 2.167 178.654 176.600 -0.188 0.000 1.050 288 K CA 0.981 57.194 56.287 -0.123 0.000 0.938 288 K CB 0.059 32.517 32.500 -0.071 0.000 0.718 288 K HN -0.004 nan 8.250 nan 0.000 0.442 289 V N 1.298 121.010 119.914 -0.338 0.000 2.323 289 V HA -0.172 3.945 4.120 -0.005 0.000 0.244 289 V C 2.391 178.407 176.094 -0.128 0.000 1.041 289 V CA 1.293 63.419 62.300 -0.290 0.000 1.025 289 V CB -0.410 31.158 31.823 -0.425 0.000 0.656 289 V HN 0.244 nan 8.190 nan 0.000 0.451 290 R N 1.329 121.757 120.500 -0.120 0.000 2.096 290 R HA -0.216 4.120 4.340 -0.005 0.000 0.240 290 R C 2.266 178.503 176.300 -0.105 0.000 1.139 290 R CA 2.401 58.456 56.100 -0.073 0.000 0.952 290 R CB -0.714 29.546 30.300 -0.068 0.000 0.854 290 R HN 0.846 nan 8.270 nan 0.000 0.436 291 E N -0.754 119.379 120.200 -0.111 0.000 2.418 291 E HA -0.114 4.232 4.350 -0.005 0.000 0.197 291 E C 1.578 178.080 176.600 -0.164 0.000 1.026 291 E CA 0.682 57.000 56.400 -0.136 0.000 0.862 291 E CB -0.091 29.562 29.700 -0.079 0.000 0.799 291 E HN 0.272 nan 8.360 nan 0.000 0.518 292 R N -0.648 119.791 120.500 -0.101 0.000 2.282 292 R HA 0.200 4.537 4.340 -0.005 0.000 0.195 292 R C -0.324 176.006 176.300 0.050 0.000 0.909 292 R CA -0.021 56.066 56.100 -0.023 0.000 1.039 292 R CB 0.386 30.695 30.300 0.014 0.000 1.015 292 R HN 0.074 nan 8.270 nan 0.000 0.513 293 F N 0.367 120.210 119.950 -0.177 0.000 2.467 293 F HA 0.258 4.781 4.527 -0.006 0.000 0.336 293 F C 0.206 175.900 175.800 -0.176 0.000 1.123 293 F CA -1.131 56.823 58.000 -0.077 0.000 0.964 293 F CB 1.189 40.159 39.000 -0.050 0.000 1.136 293 F HN -0.041 nan 8.300 nan 0.000 0.447 294 H N 2.987 121.689 119.070 -0.613 0.000 2.529 294 H HA 0.351 4.903 4.556 -0.006 0.000 0.277 294 H C 0.977 176.013 175.328 -0.488 0.000 1.004 294 H CA 0.210 56.005 56.048 -0.421 0.000 1.167 294 H CB 0.074 29.657 29.762 -0.299 0.000 1.445 294 H HN 0.625 nan 8.280 nan 0.000 0.554 295 G N -0.317 108.001 108.800 -0.803 0.000 2.795 295 G HA2 0.401 4.358 3.960 -0.005 0.000 0.267 295 G HA3 0.401 4.358 3.960 -0.005 0.000 0.267 295 G C -0.630 174.346 174.900 0.127 0.000 1.362 295 G CA -0.606 44.301 45.100 -0.321 0.000 1.048 295 G HN 0.079 nan 8.290 nan 0.000 0.547 296 V N 0.394 120.464 119.914 0.261 0.000 2.637 296 V HA 0.229 4.346 4.120 -0.005 0.000 0.296 296 V C 0.104 176.370 176.094 0.286 0.000 1.046 296 V CA 0.311 62.740 62.300 0.216 0.000 1.066 296 V CB 0.934 32.848 31.823 0.152 0.000 0.968 296 V HN 0.349 nan 8.190 nan 0.000 0.483 297 I N 5.993 126.628 120.570 0.108 0.000 2.406 297 I HA 0.466 4.633 4.170 -0.005 0.000 0.290 297 I C -0.465 175.572 176.117 -0.132 0.000 0.999 297 I CA -0.337 60.976 61.300 0.022 0.000 1.124 297 I CB 1.672 39.688 38.000 0.026 0.000 1.289 297 I HN 0.419 nan 8.210 nan 0.000 0.441 298 I N 5.335 125.789 120.570 -0.194 0.000 2.378 298 I HA 0.444 4.611 4.170 -0.005 0.000 0.291 298 I C 0.631 176.580 176.117 -0.280 0.000 0.992 298 I CA -0.422 60.644 61.300 -0.389 0.000 1.154 298 I CB 1.739 39.340 38.000 -0.664 0.000 1.315 298 I HN 0.573 nan 8.210 nan 0.000 0.448 299 G N 4.293 112.846 108.800 -0.412 0.000 2.389 299 G HA2 0.792 4.749 3.960 -0.005 0.000 0.317 299 G HA3 0.792 4.749 3.960 -0.005 0.000 0.317 299 G C -1.005 173.514 174.900 -0.636 0.000 1.137 299 G CA -0.399 44.468 45.100 -0.390 0.000 0.870 299 G HN 0.807 nan 8.290 nan 0.000 0.496 300 A N -0.254 122.411 122.820 -0.258 0.000 2.574 300 A HA 0.948 5.265 4.320 -0.005 0.000 0.297 300 A C -0.107 177.587 177.584 0.182 0.000 1.062 300 A CA -0.026 51.933 52.037 -0.131 0.000 0.686 300 A CB 1.543 20.594 19.000 0.084 0.000 1.285 300 A HN 2.519 nan 8.150 nan 0.000 0.403 301 G N 0.081 109.036 108.800 0.258 0.000 2.594 301 G HA2 0.570 4.527 3.960 -0.005 0.000 0.422 301 G HA3 0.570 4.527 3.960 -0.005 0.000 0.422 301 G C 0.586 175.623 174.900 0.229 0.000 1.190 301 G CA 0.842 46.084 45.100 0.237 0.000 1.234 301 G HN 2.633 nan 8.290 nan 0.000 0.584 302 A N 0.332 123.274 122.820 0.203 0.000 2.783 302 A HA -0.203 4.113 4.320 -0.005 0.000 0.292 302 A C 0.562 178.247 177.584 0.167 0.000 1.495 302 A CA 1.589 53.724 52.037 0.163 0.000 0.787 302 A CB -2.141 16.911 19.000 0.087 0.000 1.017 302 A HN 1.966 nan 8.150 nan 0.000 0.516 303 Y N 0.299 120.647 120.300 0.080 0.000 2.336 303 Y HA 0.413 4.959 4.550 -0.006 0.000 0.331 303 Y C 1.551 177.617 175.900 0.277 0.000 1.211 303 Y CA 1.191 59.343 58.100 0.086 0.000 1.346 303 Y CB 0.900 39.290 38.460 -0.116 0.000 1.271 303 Y HN 0.628 nan 8.280 nan 0.000 0.538 304 T N -1.183 113.565 114.554 0.324 0.000 2.940 304 T HA 0.589 4.936 4.350 -0.005 0.000 0.288 304 T C 0.862 175.757 174.700 0.324 0.000 1.033 304 T CA -0.450 61.806 62.100 0.261 0.000 1.033 304 T CB 1.708 70.639 68.868 0.104 0.000 1.079 304 T HN 0.716 nan 8.240 nan 0.000 0.496 305 A N 0.767 123.717 122.820 0.217 0.000 1.940 305 A HA -0.055 4.262 4.320 -0.005 0.000 0.219 305 A C 2.064 179.726 177.584 0.130 0.000 1.176 305 A CA 1.690 53.844 52.037 0.196 0.000 0.631 305 A CB -1.018 18.025 19.000 0.073 0.000 0.814 305 A HN 0.904 nan 8.150 nan 0.000 0.446 306 E N -0.161 120.093 120.200 0.090 0.000 2.077 306 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 306 E C 2.005 178.634 176.600 0.048 0.000 0.989 306 E CA 1.558 57.991 56.400 0.054 0.000 0.800 306 E CB -0.203 29.518 29.700 0.034 0.000 0.746 306 E HN 0.711 nan 8.360 nan 0.000 0.452 307 K N 0.228 120.658 120.400 0.051 0.000 2.097 307 K HA -0.069 4.248 4.320 -0.005 0.000 0.205 307 K C 2.037 178.690 176.600 0.088 0.000 1.050 307 K CA 1.151 57.438 56.287 -0.000 0.000 0.938 307 K CB -0.108 32.302 32.500 -0.150 0.000 0.718 307 K HN 0.140 nan 8.250 nan 0.000 0.442 308 A N 1.608 124.551 122.820 0.205 0.000 1.877 308 A HA -0.160 4.156 4.320 -0.005 0.000 0.216 308 A C 1.927 179.536 177.584 0.042 0.000 1.186 308 A CA 1.518 53.659 52.037 0.173 0.000 0.620 308 A CB -0.456 18.619 19.000 0.124 0.000 0.822 308 A HN 0.346 nan 8.150 nan 0.000 0.443 309 E N -0.083 120.131 120.200 0.024 0.000 2.077 309 E HA -0.224 4.123 4.350 -0.005 0.000 0.193 309 E C 1.699 178.298 176.600 -0.002 0.000 0.989 309 E CA 1.588 57.981 56.400 -0.012 0.000 0.800 309 E CB -0.448 29.250 29.700 -0.004 0.000 0.746 309 E HN 0.751 nan 8.360 nan 0.000 0.452 310 D N 0.497 120.905 120.400 0.013 0.000 2.084 310 D HA -0.122 4.515 4.640 -0.005 0.000 0.194 310 D C 2.138 178.443 176.300 0.009 0.000 0.990 310 D CA 0.975 54.980 54.000 0.008 0.000 0.826 310 D CB -0.068 40.735 40.800 0.006 0.000 0.971 310 D HN 0.060 nan 8.370 nan 0.000 0.453 311 L N 0.017 121.253 121.223 0.022 0.000 2.109 311 L HA -0.050 4.286 4.340 -0.005 0.000 0.207 311 L C 2.508 179.377 176.870 -0.001 0.000 1.086 311 L CA 0.531 55.387 54.840 0.026 0.000 0.760 311 L CB -0.294 41.808 42.059 0.073 0.000 0.910 311 L HN 0.192 nan 8.230 nan 0.000 0.437 312 I N -0.199 120.358 120.570 -0.022 0.000 2.315 312 I HA -0.169 3.998 4.170 -0.005 0.000 0.248 312 I C 2.597 178.691 176.117 -0.038 0.000 1.117 312 I CA 1.313 62.580 61.300 -0.054 0.000 1.404 312 I CB -0.738 37.208 38.000 -0.091 0.000 1.071 312 I HN 0.251 nan 8.210 nan 0.000 0.419 313 G N 0.875 109.659 108.800 -0.026 0.000 2.432 313 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.219 313 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.219 313 G C 1.646 176.539 174.900 -0.013 0.000 1.135 313 G CA 0.418 45.507 45.100 -0.018 0.000 0.767 313 G HN 0.332 nan 8.290 nan 0.000 0.550 314 K N 0.101 120.496 120.400 -0.008 0.000 2.525 314 K HA 0.196 4.513 4.320 -0.005 0.000 0.192 314 K C 1.598 178.192 176.600 -0.010 0.000 1.029 314 K CA 0.349 56.633 56.287 -0.005 0.000 1.029 314 K CB 0.087 32.589 32.500 0.003 0.000 0.814 314 K HN 0.313 nan 8.250 nan 0.000 0.503 315 G N 1.479 110.268 108.800 -0.017 0.000 2.179 315 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.257 315 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.257 315 G C 0.588 175.474 174.900 -0.022 0.000 1.010 315 G CA 0.200 45.286 45.100 -0.023 0.000 0.736 315 G HN 0.279 nan 8.290 nan 0.000 0.513 316 L N -0.611 120.603 121.223 -0.015 0.000 2.249 316 L HA 0.401 4.738 4.340 -0.005 0.000 0.207 316 L C 1.696 178.558 176.870 -0.014 0.000 1.090 316 L CA 1.186 56.021 54.840 -0.009 0.000 0.802 316 L CB -0.142 41.925 42.059 0.014 0.000 0.947 316 L HN 0.632 nan 8.230 nan 0.000 0.453 317 I N -5.729 114.823 120.570 -0.030 0.000 3.174 317 I HA 0.365 4.531 4.170 -0.005 0.000 0.313 317 I C -0.519 175.537 176.117 -0.102 0.000 1.155 317 I CA -0.778 60.484 61.300 -0.063 0.000 0.977 317 I CB 2.165 40.115 38.000 -0.082 0.000 1.248 317 I HN -0.199 nan 8.210 nan 0.000 0.453 318 D N 1.586 121.897 120.400 -0.148 0.000 2.455 318 D HA 0.385 5.022 4.640 -0.005 0.000 0.228 318 D C 0.469 176.583 176.300 -0.311 0.000 1.070 318 D CA 0.530 54.425 54.000 -0.175 0.000 0.881 318 D CB 1.629 42.358 40.800 -0.118 0.000 1.087 318 D HN 0.675 nan 8.370 nan 0.000 0.498 319 A N 0.437 122.979 122.820 -0.464 0.000 2.602 319 A HA 0.596 4.912 4.320 -0.005 0.000 0.290 319 A C -1.668 175.449 177.584 -0.779 0.000 1.114 319 A CA -0.599 50.976 52.037 -0.770 0.000 0.683 319 A CB 2.235 20.373 19.000 -1.438 0.000 1.281 319 A HN -0.060 nan 8.150 nan 0.000 0.416 320 V N -0.048 119.343 119.914 -0.872 0.000 2.709 320 V HA 0.802 4.918 4.120 -0.005 0.000 0.308 320 V C -0.260 175.316 176.094 -0.864 0.000 1.062 320 V CA 0.059 61.788 62.300 -0.951 0.000 0.901 320 V CB 1.567 32.767 31.823 -1.038 0.000 1.003 320 V HN 1.994 nan 8.190 nan 0.000 0.425 321 A N 6.425 128.797 122.820 -0.747 0.000 2.271 321 A HA 0.833 5.150 4.320 -0.005 0.000 0.317 321 A C -1.050 176.316 177.584 -0.364 0.000 1.245 321 A CA -0.331 51.487 52.037 -0.365 0.000 0.857 321 A CB 0.286 19.177 19.000 -0.182 0.000 1.175 321 A HN 0.731 nan 8.150 nan 0.000 0.512 322 F N 1.984 121.995 119.950 0.102 0.000 2.420 322 F HA 0.540 5.064 4.527 -0.005 0.000 0.342 322 F C 1.300 177.207 175.800 0.178 0.000 1.113 322 F CA 0.439 58.517 58.000 0.131 0.000 1.059 322 F CB 2.107 41.177 39.000 0.117 0.000 1.128 322 F HN 0.662 nan 8.300 nan 0.000 0.475 323 G N 2.493 111.461 108.800 0.280 0.000 2.680 323 G HA2 0.014 3.971 3.960 -0.005 0.000 0.224 323 G HA3 0.014 3.971 3.960 -0.005 0.000 0.224 323 G C 1.468 176.421 174.900 0.088 0.000 1.454 323 G CA -0.177 45.021 45.100 0.163 0.000 0.900 323 G HN 0.528 nan 8.290 nan 0.000 0.570 324 R N 0.600 121.117 120.500 0.028 0.000 2.127 324 R HA -0.044 4.293 4.340 -0.005 0.000 0.238 324 R C 2.013 178.283 176.300 -0.050 0.000 1.134 324 R CA 1.475 57.533 56.100 -0.071 0.000 0.975 324 R CB -0.142 30.176 30.300 0.029 0.000 0.865 324 R HN 0.251 nan 8.270 nan 0.000 0.447 325 D N -0.601 119.797 120.400 -0.002 0.000 2.219 325 D HA -0.153 4.484 4.640 -0.005 0.000 0.205 325 D C 1.357 177.532 176.300 -0.209 0.000 0.970 325 D CA 1.137 55.060 54.000 -0.127 0.000 0.851 325 D CB -0.054 40.619 40.800 -0.211 0.000 0.943 325 D HN 0.222 nan 8.370 nan 0.000 0.488 326 Y N 0.800 121.050 120.300 -0.082 0.000 2.395 326 Y HA 0.061 4.608 4.550 -0.005 0.000 0.293 326 Y C 2.251 178.044 175.900 -0.178 0.000 1.123 326 Y CA 0.179 58.216 58.100 -0.104 0.000 1.227 326 Y CB -0.104 38.337 38.460 -0.031 0.000 1.012 326 Y HN -0.062 nan 8.280 nan 0.000 0.552 327 I N -0.979 119.555 120.570 -0.059 0.000 2.179 327 I HA -0.319 3.847 4.170 -0.005 0.000 0.242 327 I C 2.295 178.105 176.117 -0.511 0.000 1.088 327 I CA 1.541 62.750 61.300 -0.152 0.000 1.357 327 I CB -0.432 37.386 38.000 -0.303 0.000 1.051 327 I HN 0.160 nan 8.210 nan 0.000 0.409 328 A N -0.318 122.082 122.820 -0.701 0.000 2.178 328 A HA 0.085 4.401 4.320 -0.005 0.000 0.211 328 A C 0.598 177.830 177.584 -0.587 0.000 1.157 328 A CA 0.363 51.632 52.037 -1.280 0.000 0.780 328 A CB -0.119 18.477 19.000 -0.672 0.000 0.828 328 A HN 0.389 nan 8.150 nan 0.000 0.476 329 N N 0.253 118.748 118.700 -0.342 0.000 2.609 329 N HA 0.180 4.917 4.740 -0.005 0.000 0.268 329 N C -2.566 172.842 175.510 -0.170 0.000 1.106 329 N CA -1.054 51.866 53.050 -0.215 0.000 0.823 329 N CB 1.980 40.309 38.487 -0.262 0.000 1.263 329 N HN 0.055 nan 8.380 nan 0.000 0.533 330 P HA -0.127 nan 4.420 nan 0.000 0.216 330 P C 0.176 177.493 177.300 0.030 0.000 1.150 330 P CA 1.465 64.571 63.100 0.011 0.000 0.837 330 P CB 0.204 31.905 31.700 0.002 0.000 0.786 331 D N -0.378 120.001 120.400 -0.035 0.000 3.071 331 D HA 0.033 4.670 4.640 -0.005 0.000 0.259 331 D C 1.401 177.634 176.300 -0.113 0.000 1.331 331 D CA -0.664 53.315 54.000 -0.034 0.000 0.861 331 D CB -0.565 40.218 40.800 -0.027 0.000 1.059 331 D HN -0.027 nan 8.370 nan 0.000 0.486 332 L N 0.300 121.367 121.223 -0.260 0.000 2.081 332 L HA -0.202 4.134 4.340 -0.005 0.000 0.212 332 L C 1.899 178.654 176.870 -0.192 0.000 1.080 332 L CA 1.443 56.047 54.840 -0.393 0.000 0.754 332 L CB -0.299 41.209 42.059 -0.919 0.000 0.893 332 L HN 0.068 nan 8.230 nan 0.000 0.433 333 V N -0.104 119.783 119.914 -0.044 0.000 2.255 333 V HA -0.346 3.771 4.120 -0.005 0.000 0.247 333 V C 2.776 178.878 176.094 0.013 0.000 1.051 333 V CA 1.864 64.233 62.300 0.114 0.000 1.018 333 V CB -1.371 30.559 31.823 0.178 0.000 0.641 333 V HN 0.629 nan 8.190 nan 0.000 0.445 334 A N -0.243 122.547 122.820 -0.049 0.000 1.902 334 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 334 A C 2.350 179.859 177.584 -0.125 0.000 1.181 334 A CA 1.998 53.970 52.037 -0.108 0.000 0.623 334 A CB -0.518 18.438 19.000 -0.073 0.000 0.818 334 A HN 0.532 nan 8.150 nan 0.000 0.443 335 R N -0.573 119.865 120.500 -0.103 0.000 2.073 335 R HA -0.030 4.307 4.340 -0.005 0.000 0.234 335 R C 2.051 178.298 176.300 -0.089 0.000 1.134 335 R CA 1.515 57.554 56.100 -0.101 0.000 0.952 335 R CB -0.508 29.723 30.300 -0.116 0.000 0.850 335 R HN 0.505 nan 8.270 nan 0.000 0.433 336 L N 0.356 121.544 121.223 -0.058 0.000 2.141 336 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 336 L C 2.701 179.615 176.870 0.074 0.000 1.094 336 L CA 1.208 56.079 54.840 0.052 0.000 0.763 336 L CB -0.364 41.785 42.059 0.151 0.000 0.908 336 L HN 0.307 nan 8.230 nan 0.000 0.437 337 Q N 0.449 120.094 119.800 -0.258 0.000 2.123 337 Q HA -0.167 4.169 4.340 -0.005 0.000 0.199 337 Q C 1.862 177.668 176.000 -0.322 0.000 0.966 337 Q CA 1.292 56.638 55.803 -0.761 0.000 0.845 337 Q CB 0.253 28.307 28.738 -1.139 0.000 0.907 337 Q HN 0.391 nan 8.270 nan 0.000 0.439 338 K N -0.208 120.068 120.400 -0.206 0.000 2.426 338 K HA 0.026 4.343 4.320 -0.005 0.000 0.193 338 K C -0.217 176.339 176.600 -0.074 0.000 1.028 338 K CA 0.113 56.325 56.287 -0.125 0.000 1.047 338 K CB 0.610 33.046 32.500 -0.106 0.000 0.821 338 K HN -0.032 nan 8.250 nan 0.000 0.513 339 K N -0.571 119.794 120.400 -0.058 0.000 3.117 339 K HA -0.168 4.149 4.320 -0.005 0.000 0.269 339 K C -0.414 176.164 176.600 -0.037 0.000 1.098 339 K CA 0.831 57.100 56.287 -0.030 0.000 0.785 339 K CB -2.557 29.933 32.500 -0.016 0.000 1.242 339 K HN 0.346 nan 8.250 nan 0.000 0.491 340 A N 0.598 123.388 122.820 -0.050 0.000 2.286 340 A HA 0.422 4.738 4.320 -0.005 0.000 0.286 340 A C 0.498 178.055 177.584 -0.045 0.000 1.097 340 A CA -0.408 51.601 52.037 -0.046 0.000 0.821 340 A CB 0.473 19.442 19.000 -0.052 0.000 1.076 340 A HN 0.265 nan 8.150 nan 0.000 0.490 341 E N 0.019 120.199 120.200 -0.034 0.000 2.390 341 E HA 0.328 4.675 4.350 -0.005 0.000 0.261 341 E C -0.698 175.878 176.600 -0.039 0.000 1.076 341 E CA 0.004 56.386 56.400 -0.031 0.000 0.905 341 E CB 0.517 30.207 29.700 -0.017 0.000 0.984 341 E HN 0.493 nan 8.360 nan 0.000 0.427 342 L N 1.838 123.036 121.223 -0.042 0.000 2.352 342 L HA 0.308 4.644 4.340 -0.005 0.000 0.269 342 L C 0.416 177.279 176.870 -0.013 0.000 1.034 342 L CA -1.116 53.693 54.840 -0.052 0.000 0.806 342 L CB 0.682 42.691 42.059 -0.083 0.000 1.244 342 L HN 0.403 nan 8.230 nan 0.000 0.447 343 N N 1.750 120.452 118.700 0.003 0.000 2.508 343 N HA 0.225 4.962 4.740 -0.005 0.000 0.264 343 N C -2.307 173.256 175.510 0.088 0.000 1.216 343 N CA -0.898 52.199 53.050 0.079 0.000 0.943 343 N CB 0.365 38.961 38.487 0.182 0.000 1.113 343 N HN 0.371 nan 8.380 nan 0.000 0.447 344 P HA 0.113 nan 4.420 nan 0.000 0.275 344 P C -0.718 176.712 177.300 0.216 0.000 1.228 344 P CA -0.193 62.979 63.100 0.121 0.000 0.786 344 P CB 0.951 32.706 31.700 0.092 0.000 0.927 345 Q N 1.508 121.415 119.800 0.178 0.000 2.299 345 Q HA 0.278 4.614 4.340 -0.005 0.000 0.246 345 Q C 0.169 176.301 176.000 0.220 0.000 0.935 345 Q CA -0.038 55.922 55.803 0.262 0.000 0.887 345 Q CB 0.965 29.855 28.738 0.253 0.000 1.223 345 Q HN 0.314 nan 8.270 nan 0.000 0.439 346 R N 2.947 123.623 120.500 0.294 0.000 2.477 346 R HA 0.188 4.525 4.340 -0.005 0.000 0.285 346 R C -2.027 174.137 176.300 -0.226 0.000 1.415 346 R CA -1.622 54.520 56.100 0.069 0.000 1.446 346 R CB 0.725 31.083 30.300 0.095 0.000 1.110 346 R HN 0.474 nan 8.270 nan 0.000 0.590 347 P HA -0.274 nan 4.420 nan 0.000 0.217 347 P C 1.088 177.939 177.300 -0.748 0.000 1.148 347 P CA 1.191 63.481 63.100 -1.350 0.000 0.828 347 P CB 0.270 31.544 31.700 -0.710 0.000 0.783 348 E N 0.107 120.116 120.200 -0.318 0.000 2.333 348 E HA -0.133 4.214 4.350 -0.005 0.000 0.198 348 E C 0.922 177.490 176.600 -0.054 0.000 1.007 348 E CA 1.659 57.980 56.400 -0.131 0.000 0.845 348 E CB -0.889 28.770 29.700 -0.069 0.000 0.766 348 E HN 0.350 nan 8.360 nan 0.000 0.507 349 S N -0.740 114.934 115.700 -0.042 0.000 2.602 349 S HA 0.206 4.672 4.470 -0.005 0.000 0.240 349 S C 1.048 175.766 174.600 0.197 0.000 0.992 349 S CA -0.698 57.546 58.200 0.073 0.000 0.971 349 S CB -0.314 62.932 63.200 0.077 0.000 0.855 349 S HN -0.026 nan 8.310 nan 0.000 0.481 350 F N 1.886 121.791 119.950 -0.074 0.000 2.134 350 F HA 0.204 4.727 4.527 -0.006 0.000 0.299 350 F C 0.424 175.995 175.800 -0.381 0.000 1.097 350 F CA -0.339 57.499 58.000 -0.270 0.000 1.264 350 F CB -0.728 37.972 39.000 -0.500 0.000 1.001 350 F HN 0.265 nan 8.300 nan 0.000 0.479 351 Y N -0.470 119.965 120.300 0.225 0.000 2.352 351 Y HA 0.542 5.089 4.550 -0.004 0.000 0.339 351 Y C 0.873 176.796 175.900 0.038 0.000 0.992 351 Y CA -0.865 57.300 58.100 0.107 0.000 1.100 351 Y CB 0.819 39.358 38.460 0.133 0.000 1.192 351 Y HN 0.259 nan 8.280 nan 0.000 0.458 352 G N 1.065 109.948 108.800 0.138 0.000 2.752 352 G HA2 0.304 4.261 3.960 -0.005 0.000 0.234 352 G HA3 0.304 4.261 3.960 -0.005 0.000 0.234 352 G C 0.273 175.153 174.900 -0.034 0.000 1.367 352 G CA -0.116 45.006 45.100 0.037 0.000 0.879 352 G HN 1.850 nan 8.290 nan 0.000 0.563 353 G N -2.004 106.774 108.800 -0.037 0.000 2.512 353 G HA2 0.489 4.446 3.960 -0.005 0.000 0.240 353 G HA3 0.489 4.446 3.960 -0.005 0.000 0.240 353 G C 1.243 176.088 174.900 -0.092 0.000 1.246 353 G CA 1.158 46.230 45.100 -0.047 0.000 0.919 353 G HN 2.726 nan 8.290 nan 0.000 0.577 354 G N -2.482 106.273 108.800 -0.075 0.000 3.291 354 G HA2 0.741 4.697 3.960 -0.005 0.000 0.173 354 G HA3 0.741 4.697 3.960 -0.005 0.000 0.173 354 G C 1.410 176.300 174.900 -0.017 0.000 1.099 354 G CA 1.458 46.516 45.100 -0.071 0.000 0.794 354 G HN 1.955 nan 8.290 nan 0.000 0.651 355 A N -0.589 122.263 122.820 0.054 0.000 1.972 355 A HA 0.098 4.415 4.320 -0.005 0.000 0.219 355 A C 1.253 178.902 177.584 0.108 0.000 1.169 355 A CA 1.566 53.682 52.037 0.130 0.000 0.635 355 A CB -0.601 18.451 19.000 0.086 0.000 0.810 355 A HN 0.544 nan 8.150 nan 0.000 0.446 356 E N -0.602 119.623 120.200 0.043 0.000 2.417 356 E HA 0.311 4.658 4.350 -0.005 0.000 0.261 356 E C 1.047 177.662 176.600 0.023 0.000 1.000 356 E CA 0.526 56.929 56.400 0.004 0.000 0.919 356 E CB -0.088 29.604 29.700 -0.014 0.000 0.955 356 E HN 0.728 nan 8.360 nan 0.000 0.455 357 G N 3.508 112.278 108.800 -0.050 0.000 2.153 357 G HA2 -0.340 3.616 3.960 -0.005 0.000 0.252 357 G HA3 -0.340 3.616 3.960 -0.005 0.000 0.252 357 G C 0.071 175.150 174.900 0.297 0.000 0.994 357 G CA 0.779 45.881 45.100 0.003 0.000 0.698 357 G HN 0.736 nan 8.290 nan 0.000 0.521 358 Y N -0.622 119.721 120.300 0.072 0.000 3.011 358 Y HA 0.202 4.749 4.550 -0.005 0.000 0.231 358 Y C 2.477 178.514 175.900 0.227 0.000 0.983 358 Y CA 1.114 59.275 58.100 0.101 0.000 1.429 358 Y CB 0.558 38.981 38.460 -0.060 0.000 1.491 358 Y HN 0.402 nan 8.280 nan 0.000 0.444 359 T N -2.803 111.830 114.554 0.132 0.000 3.085 359 T HA 0.158 4.505 4.350 -0.005 0.000 0.264 359 T C 0.501 175.245 174.700 0.073 0.000 1.019 359 T CA 0.356 62.492 62.100 0.060 0.000 0.910 359 T CB 0.109 69.004 68.868 0.044 0.000 1.059 359 T HN 0.093 nan 8.240 nan 0.000 0.542 360 D N 0.885 121.311 120.400 0.044 0.000 2.224 360 D HA 0.043 4.680 4.640 -0.005 0.000 0.205 360 D C -0.402 175.836 176.300 -0.103 0.000 0.965 360 D CA 0.555 54.507 54.000 -0.081 0.000 0.852 360 D CB -0.193 40.471 40.800 -0.226 0.000 0.947 360 D HN 0.527 nan 8.370 nan 0.000 0.494 361 Y N 1.557 121.883 120.300 0.044 0.000 2.436 361 Y HA 0.233 4.779 4.550 -0.006 0.000 0.343 361 Y C -1.643 174.264 175.900 0.012 0.000 1.008 361 Y CA -2.133 55.986 58.100 0.032 0.000 1.241 361 Y CB 0.328 38.812 38.460 0.041 0.000 1.153 361 Y HN -0.013 nan 8.280 nan 0.000 0.521 362 P HA 0.150 nan 4.420 nan 0.000 0.274 362 P C -0.527 176.807 177.300 0.058 0.000 1.231 362 P CA -0.302 62.843 63.100 0.074 0.000 0.790 362 P CB 1.493 33.220 31.700 0.045 0.000 0.951 363 S N 0.837 116.555 115.700 0.031 0.000 2.693 363 S HA 0.340 4.807 4.470 -0.005 0.000 0.276 363 S C 0.600 175.202 174.600 0.003 0.000 1.192 363 S CA -0.502 57.704 58.200 0.011 0.000 0.994 363 S CB 0.149 63.352 63.200 0.005 0.000 1.012 363 S HN 0.279 nan 8.310 nan 0.000 0.550 364 L N 0.000 121.217 121.223 -0.010 0.000 2.949 364 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 364 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 364 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502