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 1kjj_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLLGTALRPA ATRVMLLGSG ELGKEVAIEC QRLGVEVIAV DRYADAPAMH DATA SEQUENCE VAHRSHVINM LDGDALRRVV ELEKPHYIVP EIEAIATDML IQLEEEGLNV DATA SEQUENCE VPCARATKLT MNREGIRRLA AEELQLPTST YRFADSESLF REAVADIGYP DATA SEQUENCE CIVKPVMSSS GKGQTFIRSA EQLAQAWKYA QQXXXXXXGR VIVEGVVKFD DATA SEQUENCE FEITLLTVSA VDGVHFCAPV GHRQEDGDYR ESWQPQQMSP LALERAQEIA DATA SEQUENCE RKVVLALGGY GLFGVELFVC GDEVIFSEVS PRPHDTGMVT LISQDLSEFA DATA SEQUENCE LHVRAFLGLP VGGIRQYGPA ASAVILPQLT SQNVTFDNVQ NAVGADLQIR DATA SEQUENCE LFGKPEIDGS RRLGVALATA ESVVDAIERA KHAAGQVKVQ G 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.012 0.000 1.109 2 T CA 0.000 62.116 62.100 0.026 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 L N 4.489 125.721 121.223 0.014 0.000 2.325 3 L HA 0.757 5.094 4.340 -0.005 0.000 0.281 3 L C -1.402 175.462 176.870 -0.010 0.000 1.004 3 L CA -0.513 54.326 54.840 -0.001 0.000 0.823 3 L CB 0.803 42.858 42.059 -0.006 0.000 1.236 3 L HN 0.638 nan 8.230 nan 0.000 0.415 4 L N 5.033 126.249 121.223 -0.011 0.000 2.329 4 L HA 0.695 5.033 4.340 -0.005 0.000 0.279 4 L C 0.842 177.701 176.870 -0.018 0.000 1.014 4 L CA -0.634 54.198 54.840 -0.015 0.000 0.814 4 L CB 1.657 43.712 42.059 -0.007 0.000 1.257 4 L HN 0.754 nan 8.230 nan 0.000 0.424 5 G N 1.350 110.134 108.800 -0.026 0.000 2.510 5 G HA2 0.415 4.372 3.960 -0.005 0.000 0.280 5 G HA3 0.415 4.372 3.960 -0.005 0.000 0.280 5 G C -0.552 174.347 174.900 -0.003 0.000 1.386 5 G CA -0.249 44.842 45.100 -0.015 0.000 1.047 5 G HN 0.457 nan 8.290 nan 0.000 0.527 6 T N 0.687 115.240 114.554 -0.002 0.000 2.758 6 T HA 0.563 4.910 4.350 -0.005 0.000 0.285 6 T C 0.596 175.287 174.700 -0.015 0.000 0.981 6 T CA 0.109 62.209 62.100 0.000 0.000 0.965 6 T CB 1.150 70.019 68.868 0.002 0.000 0.927 6 T HN 0.849 nan 8.240 nan 0.000 0.448 7 A N 3.574 126.381 122.820 -0.022 0.000 2.587 7 A HA 0.326 4.643 4.320 -0.005 0.000 0.235 7 A C 1.372 178.867 177.584 -0.147 0.000 1.044 7 A CA 0.229 52.196 52.037 -0.118 0.000 0.754 7 A CB -0.666 18.243 19.000 -0.151 0.000 0.968 7 A HN 1.176 nan 8.150 nan 0.000 0.509 8 L N -0.996 120.105 121.223 -0.203 0.000 5.174 8 L HA -0.223 4.115 4.340 -0.005 0.000 0.420 8 L C 0.839 177.675 176.870 -0.056 0.000 0.973 8 L CA 1.068 55.829 54.840 -0.132 0.000 1.381 8 L CB -1.262 40.730 42.059 -0.111 0.000 1.819 8 L HN 0.819 nan 8.230 nan 0.000 0.645 9 R N 0.174 120.650 120.500 -0.039 0.000 2.608 9 R HA 0.401 4.739 4.340 -0.005 0.000 0.255 9 R C -1.298 174.999 176.300 -0.005 0.000 1.086 9 R CA -2.009 54.082 56.100 -0.016 0.000 1.125 9 R CB -0.327 29.968 30.300 -0.008 0.000 1.193 9 R HN -0.234 nan 8.270 nan 0.000 0.553 10 P HA -0.058 nan 4.420 nan 0.000 0.217 10 P C 0.474 177.788 177.300 0.023 0.000 1.150 10 P CA 1.350 64.457 63.100 0.011 0.000 0.832 10 P CB 0.137 31.842 31.700 0.009 0.000 0.787 11 A N -1.025 121.805 122.820 0.016 0.000 2.370 11 A HA 0.492 4.810 4.320 -0.005 0.000 0.238 11 A C 1.044 178.638 177.584 0.018 0.000 1.289 11 A CA -0.049 51.999 52.037 0.019 0.000 0.885 11 A CB -1.124 17.879 19.000 0.005 0.000 0.961 11 A HN 0.219 nan 8.150 nan 0.000 0.499 12 A N 0.050 122.887 122.820 0.029 0.000 2.520 12 A HA 0.423 4.740 4.320 -0.005 0.000 0.235 12 A C 0.593 178.215 177.584 0.063 0.000 1.065 12 A CA 0.510 52.565 52.037 0.029 0.000 0.764 12 A CB -0.176 18.833 19.000 0.015 0.000 1.002 12 A HN 0.322 nan 8.150 nan 0.000 0.502 13 T N 2.956 117.523 114.554 0.023 0.000 2.771 13 T HA 0.435 4.782 4.350 -0.005 0.000 0.291 13 T C 0.160 175.017 174.700 0.261 0.000 0.954 13 T CA -0.013 62.082 62.100 -0.008 0.000 1.045 13 T CB 0.311 69.179 68.868 0.001 0.000 0.917 13 T HN 0.594 nan 8.240 nan 0.000 0.484 14 R N 2.076 122.954 120.500 0.631 0.000 2.445 14 R HA 0.633 4.970 4.340 -0.005 0.000 0.308 14 R C -1.177 175.341 176.300 0.364 0.000 0.961 14 R CA -0.720 55.608 56.100 0.381 0.000 0.862 14 R CB 1.794 32.212 30.300 0.196 0.000 1.144 14 R HN 0.354 nan 8.270 nan 0.000 0.447 15 V N 4.681 124.753 119.914 0.262 0.000 2.409 15 V HA 0.348 4.465 4.120 -0.005 0.000 0.291 15 V C -0.200 175.968 176.094 0.124 0.000 1.020 15 V CA -0.654 61.775 62.300 0.215 0.000 0.848 15 V CB 1.694 33.642 31.823 0.209 0.000 0.990 15 V HN 0.727 nan 8.190 nan 0.000 0.430 16 M N 6.564 126.206 119.600 0.070 0.000 2.129 16 M HA 0.560 5.037 4.480 -0.005 0.000 0.348 16 M C -1.451 174.861 176.300 0.019 0.000 1.116 16 M CA -0.423 54.903 55.300 0.044 0.000 1.022 16 M CB 0.867 33.475 32.600 0.015 0.000 1.599 16 M HN 0.508 nan 8.290 nan 0.000 0.449 17 L N 6.707 127.949 121.223 0.031 0.000 2.257 17 L HA 0.394 4.731 4.340 -0.005 0.000 0.290 17 L C -0.803 176.071 176.870 0.008 0.000 1.044 17 L CA -0.462 54.388 54.840 0.018 0.000 0.810 17 L CB 0.889 42.962 42.059 0.023 0.000 1.193 17 L HN 0.716 nan 8.230 nan 0.000 0.425 18 L N 4.585 125.807 121.223 -0.001 0.000 2.314 18 L HA 0.583 4.920 4.340 -0.005 0.000 0.275 18 L C 0.372 177.240 176.870 -0.004 0.000 1.068 18 L CA -0.369 54.469 54.840 -0.004 0.000 0.894 18 L CB 0.686 42.740 42.059 -0.009 0.000 1.275 18 L HN 0.893 nan 8.230 nan 0.000 0.432 19 G N 1.292 110.087 108.800 -0.007 0.000 3.326 19 G HA2 -0.117 3.841 3.960 -0.005 0.000 0.681 19 G HA3 -0.117 3.841 3.960 -0.005 0.000 0.681 19 G C -0.255 174.628 174.900 -0.028 0.000 1.255 19 G CA -0.819 44.276 45.100 -0.009 0.000 0.976 19 G HN 0.394 nan 8.290 nan 0.000 0.563 20 S N 1.171 116.840 115.700 -0.052 0.000 2.581 20 S HA 0.552 5.019 4.470 -0.005 0.000 0.245 20 S C 1.265 175.812 174.600 -0.089 0.000 1.115 20 S CA 0.214 58.364 58.200 -0.084 0.000 1.093 20 S CB 0.680 63.807 63.200 -0.122 0.000 0.853 20 S HN 1.332 nan 8.310 nan 0.000 0.479 21 G N 1.963 110.720 108.800 -0.071 0.000 2.508 21 G HA2 0.240 4.197 3.960 -0.005 0.000 0.278 21 G HA3 0.240 4.197 3.960 -0.005 0.000 0.278 21 G C 0.961 175.714 174.900 -0.245 0.000 1.389 21 G CA -0.406 44.632 45.100 -0.104 0.000 1.050 21 G HN 0.371 nan 8.290 nan 0.000 0.522 22 E N -0.554 119.382 120.200 -0.440 0.000 2.209 22 E HA -0.144 4.203 4.350 -0.005 0.000 0.196 22 E C 2.208 178.462 176.600 -0.577 0.000 0.993 22 E CA 0.891 56.834 56.400 -0.761 0.000 0.819 22 E CB -0.258 28.343 29.700 -1.832 0.000 0.745 22 E HN 0.474 nan 8.360 nan 0.000 0.477 23 L N 0.588 121.592 121.223 -0.365 0.000 2.068 23 L HA 0.055 4.392 4.340 -0.005 0.000 0.204 23 L C 2.805 179.531 176.870 -0.240 0.000 1.076 23 L CA 1.105 55.798 54.840 -0.246 0.000 0.753 23 L CB -0.917 41.170 42.059 0.047 0.000 0.910 23 L HN 0.237 nan 8.230 nan 0.000 0.439 24 G N 0.200 108.914 108.800 -0.144 0.000 2.442 24 G HA2 -0.306 3.652 3.960 -0.005 0.000 0.219 24 G HA3 -0.306 3.652 3.960 -0.005 0.000 0.219 24 G C 1.682 176.500 174.900 -0.136 0.000 1.141 24 G CA 0.834 45.883 45.100 -0.084 0.000 0.763 24 G HN 0.267 nan 8.290 nan 0.000 0.554 25 K N 0.178 120.446 120.400 -0.221 0.000 2.063 25 K HA -0.110 4.207 4.320 -0.005 0.000 0.208 25 K C 2.312 178.769 176.600 -0.238 0.000 1.048 25 K CA 1.357 57.519 56.287 -0.210 0.000 0.928 25 K CB -0.057 32.297 32.500 -0.244 0.000 0.713 25 K HN 0.207 nan 8.250 nan 0.000 0.442 26 E N 0.204 120.144 120.200 -0.434 0.000 2.152 26 E HA -0.103 4.244 4.350 -0.005 0.000 0.192 26 E C 2.059 178.551 176.600 -0.181 0.000 0.983 26 E CA 0.714 56.832 56.400 -0.470 0.000 0.818 26 E CB 0.081 29.122 29.700 -1.099 0.000 0.758 26 E HN 0.139 nan 8.360 nan 0.000 0.467 27 V N 1.666 121.535 119.914 -0.076 0.000 2.427 27 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 27 V C 2.466 178.606 176.094 0.078 0.000 1.051 27 V CA 1.688 64.068 62.300 0.133 0.000 1.048 27 V CB -0.780 31.183 31.823 0.234 0.000 0.666 27 V HN 0.220 nan 8.190 nan 0.000 0.456 28 A N 0.116 122.947 122.820 0.018 0.000 1.883 28 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 28 A C 2.181 179.762 177.584 -0.005 0.000 1.186 28 A CA 2.116 54.160 52.037 0.011 0.000 0.624 28 A CB -0.590 18.396 19.000 -0.022 0.000 0.822 28 A HN 0.499 nan 8.150 nan 0.000 0.444 29 I N -0.209 120.342 120.570 -0.031 0.000 2.208 29 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 29 I C 2.393 178.509 176.117 -0.001 0.000 1.097 29 I CA 1.413 62.697 61.300 -0.026 0.000 1.363 29 I CB -0.328 37.648 38.000 -0.039 0.000 1.051 29 I HN 0.324 nan 8.210 nan 0.000 0.413 30 E N 0.108 120.318 120.200 0.017 0.000 2.150 30 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 30 E C 2.381 178.984 176.600 0.005 0.000 0.985 30 E CA 1.177 57.588 56.400 0.018 0.000 0.814 30 E CB -0.484 29.239 29.700 0.039 0.000 0.752 30 E HN 0.549 nan 8.360 nan 0.000 0.466 31 C N 1.266 120.585 119.300 0.031 0.000 2.446 31 C HA -0.070 4.387 4.460 -0.005 0.000 0.277 31 C C 2.647 177.668 174.990 0.051 0.000 1.275 31 C CA 0.333 59.379 59.018 0.046 0.000 1.727 31 C CB -0.621 27.184 27.740 0.108 0.000 2.010 31 C HN 0.432 nan 8.230 nan 0.000 0.486 32 Q N 0.714 120.538 119.800 0.040 0.000 2.096 32 Q HA -0.175 4.162 4.340 -0.005 0.000 0.204 32 Q C 2.267 178.286 176.000 0.031 0.000 0.982 32 Q CA 1.446 57.269 55.803 0.033 0.000 0.850 32 Q CB -0.456 28.266 28.738 -0.027 0.000 0.901 32 Q HN 0.680 nan 8.270 nan 0.000 0.422 33 R N 0.106 120.614 120.500 0.014 0.000 2.159 33 R HA -0.057 4.281 4.340 -0.005 0.000 0.237 33 R C 1.727 178.032 176.300 0.007 0.000 1.131 33 R CA 0.754 56.859 56.100 0.008 0.000 0.982 33 R CB -0.084 30.217 30.300 0.002 0.000 0.868 33 R HN 0.198 nan 8.270 nan 0.000 0.453 34 L N -0.486 120.741 121.223 0.007 0.000 2.700 34 L HA 0.273 4.611 4.340 -0.005 0.000 0.234 34 L C 0.774 177.657 176.870 0.022 0.000 1.156 34 L CA -0.072 54.768 54.840 -0.000 0.000 0.946 34 L CB 0.655 42.699 42.059 -0.025 0.000 1.216 34 L HN 0.343 nan 8.230 nan 0.000 0.493 35 G N 0.825 109.652 108.800 0.046 0.000 2.225 35 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.267 35 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.267 35 G C 0.185 175.138 174.900 0.088 0.000 1.024 35 G CA 0.195 45.338 45.100 0.071 0.000 0.784 35 G HN 0.164 nan 8.290 nan 0.000 0.507 36 V N 0.140 120.116 119.914 0.104 0.000 2.583 36 V HA 0.329 4.446 4.120 -0.005 0.000 0.287 36 V C 0.927 177.148 176.094 0.212 0.000 1.051 36 V CA -0.413 61.961 62.300 0.123 0.000 1.010 36 V CB 1.754 33.643 31.823 0.110 0.000 0.988 36 V HN 0.479 nan 8.190 nan 0.000 0.478 37 E N 3.291 123.578 120.200 0.146 0.000 2.324 37 E HA 0.328 4.675 4.350 -0.005 0.000 0.271 37 E C -1.188 175.577 176.600 0.275 0.000 1.028 37 E CA -0.247 56.209 56.400 0.092 0.000 0.890 37 E CB 0.976 30.626 29.700 -0.083 0.000 1.004 37 E HN 0.504 nan 8.360 nan 0.000 0.431 38 V N 6.336 126.568 119.914 0.530 0.000 2.448 38 V HA 0.346 4.463 4.120 -0.005 0.000 0.295 38 V C -0.401 175.820 176.094 0.213 0.000 1.025 38 V CA -0.776 61.689 62.300 0.275 0.000 0.859 38 V CB 1.400 33.319 31.823 0.159 0.000 0.988 38 V HN 0.553 nan 8.190 nan 0.000 0.431 39 I N 4.216 124.873 120.570 0.145 0.000 2.354 39 I HA 0.648 4.815 4.170 -0.005 0.000 0.286 39 I C 0.501 176.670 176.117 0.088 0.000 1.007 39 I CA -0.138 61.235 61.300 0.121 0.000 1.167 39 I CB 1.677 39.764 38.000 0.146 0.000 1.320 39 I HN 0.672 nan 8.210 nan 0.000 0.458 40 A N 6.674 129.523 122.820 0.048 0.000 2.260 40 A HA 0.778 5.095 4.320 -0.005 0.000 0.308 40 A C -0.357 177.236 177.584 0.015 0.000 1.254 40 A CA -0.450 51.596 52.037 0.016 0.000 0.874 40 A CB 0.498 19.487 19.000 -0.017 0.000 1.153 40 A HN 0.454 nan 8.150 nan 0.000 0.527 41 V N 3.046 122.973 119.914 0.021 0.000 2.581 41 V HA 0.671 4.789 4.120 -0.005 0.000 0.303 41 V C -0.251 175.828 176.094 -0.025 0.000 1.041 41 V CA -0.419 61.897 62.300 0.027 0.000 0.907 41 V CB 1.811 33.663 31.823 0.049 0.000 0.994 41 V HN 1.045 nan 8.190 nan 0.000 0.442 42 D N 1.131 121.507 120.400 -0.040 0.000 0.000 42 D HA 0.244 4.882 4.640 -0.005 0.000 0.000 42 D C 0.205 176.494 176.300 -0.018 0.000 0.000 42 D CA -0.543 53.420 54.000 -0.062 0.000 0.000 42 D CB 1.630 42.314 40.800 -0.194 0.000 0.000 42 D HN 0.523 nan 8.370 nan 0.000 0.000 43 R N -0.044 120.494 120.500 0.062 0.000 2.317 43 R HA 0.216 4.553 4.340 -0.005 0.000 0.208 43 R C -0.099 176.329 176.300 0.213 0.000 0.914 43 R CA 0.242 56.421 56.100 0.131 0.000 1.060 43 R CB -0.269 30.117 30.300 0.144 0.000 1.015 43 R HN 0.341 nan 8.270 nan 0.000 0.498 44 Y N -3.152 117.162 120.300 0.024 0.000 2.571 44 Y HA 0.774 5.320 4.550 -0.007 0.000 0.341 44 Y C -0.944 174.975 175.900 0.032 0.000 1.076 44 Y CA -1.865 56.251 58.100 0.026 0.000 1.029 44 Y CB 0.905 39.381 38.460 0.026 0.000 1.308 44 Y HN -0.028 nan 8.280 nan 0.000 0.461 45 A N 1.686 124.530 122.820 0.040 0.000 2.371 45 A HA 0.453 4.771 4.320 -0.005 0.000 0.257 45 A C 0.057 177.638 177.584 -0.005 0.000 1.089 45 A CA 0.350 52.372 52.037 -0.026 0.000 0.794 45 A CB -0.418 18.601 19.000 0.032 0.000 1.029 45 A HN 0.986 nan 8.150 nan 0.000 0.488 46 D N -1.312 119.065 120.400 -0.038 0.000 2.870 46 D HA -0.163 4.474 4.640 -0.005 0.000 0.228 46 D C 0.402 176.791 176.300 0.149 0.000 1.147 46 D CA 1.391 55.434 54.000 0.072 0.000 0.757 46 D CB -2.018 38.850 40.800 0.113 0.000 1.091 46 D HN 1.105 nan 8.370 nan 0.000 0.429 47 A N 0.161 122.862 122.820 -0.199 0.000 2.483 47 A HA 0.358 4.675 4.320 -0.005 0.000 0.238 47 A C -0.811 176.745 177.584 -0.047 0.000 1.070 47 A CA -0.593 51.281 52.037 -0.272 0.000 0.770 47 A CB 0.388 19.026 19.000 -0.602 0.000 1.008 47 A HN -0.073 nan 8.150 nan 0.000 0.497 48 P HA -0.302 nan 4.420 nan 0.000 0.217 48 P C 1.626 178.827 177.300 -0.166 0.000 1.162 48 P CA 2.851 65.772 63.100 -0.298 0.000 0.901 48 P CB 0.037 31.618 31.700 -0.199 0.000 0.793 49 A N -1.351 121.403 122.820 -0.110 0.000 2.024 49 A HA -0.197 4.120 4.320 -0.005 0.000 0.220 49 A C 2.141 179.717 177.584 -0.014 0.000 1.164 49 A CA 1.884 53.878 52.037 -0.072 0.000 0.643 49 A CB -1.413 17.543 19.000 -0.073 0.000 0.806 49 A HN 0.171 nan 8.150 nan 0.000 0.451 50 M N -1.486 118.125 119.600 0.018 0.000 2.296 50 M HA -0.101 4.376 4.480 -0.005 0.000 0.265 50 M C 1.788 178.139 176.300 0.085 0.000 1.064 50 M CA 1.043 56.361 55.300 0.030 0.000 1.109 50 M CB -0.579 32.020 32.600 -0.001 0.000 1.396 50 M HN 0.536 nan 8.290 nan 0.000 0.430 51 H N -0.480 118.555 119.070 -0.060 0.000 2.457 51 H HA -0.053 4.500 4.556 -0.005 0.000 0.294 51 H C 1.788 177.081 175.328 -0.059 0.000 1.064 51 H CA 1.523 57.544 56.048 -0.045 0.000 1.330 51 H CB 0.269 30.017 29.762 -0.023 0.000 1.395 51 H HN 0.382 nan 8.280 nan 0.000 0.541 52 V N -2.203 117.751 119.914 0.066 0.000 3.427 52 V HA 0.528 4.645 4.120 -0.005 0.000 0.305 52 V C 0.883 176.922 176.094 -0.091 0.000 1.412 52 V CA -0.063 62.224 62.300 -0.021 0.000 1.086 52 V CB -0.030 31.777 31.823 -0.028 0.000 0.964 52 V HN 0.219 nan 8.190 nan 0.000 0.439 53 A N -0.129 122.646 122.820 -0.074 0.000 2.248 53 A HA 0.677 4.995 4.320 -0.005 0.000 0.316 53 A C 0.782 178.273 177.584 -0.155 0.000 1.101 53 A CA -0.044 51.931 52.037 -0.103 0.000 0.875 53 A CB 0.440 19.424 19.000 -0.027 0.000 1.207 53 A HN 0.472 nan 8.150 nan 0.000 0.504 54 H N -0.345 118.728 119.070 0.005 0.000 2.403 54 H HA 0.102 4.655 4.556 -0.005 0.000 0.298 54 H C 0.835 176.149 175.328 -0.023 0.000 1.059 54 H CA 1.810 57.858 56.048 -0.000 0.000 1.363 54 H CB 0.116 29.887 29.762 0.015 0.000 1.410 54 H HN 0.661 nan 8.280 nan 0.000 0.528 55 R N -0.671 119.876 120.500 0.079 0.000 2.733 55 R HA 0.557 4.894 4.340 -0.005 0.000 0.272 55 R C -1.444 174.800 176.300 -0.094 0.000 1.029 55 R CA -0.694 55.388 56.100 -0.031 0.000 0.888 55 R CB 1.616 31.892 30.300 -0.040 0.000 1.251 55 R HN 0.118 nan 8.270 nan 0.000 0.464 56 S N -0.245 115.305 115.700 -0.250 0.000 2.607 56 S HA 0.618 5.085 4.470 -0.005 0.000 0.273 56 S C -1.151 173.091 174.600 -0.597 0.000 1.148 56 S CA -0.980 57.059 58.200 -0.267 0.000 0.833 56 S CB 1.869 64.980 63.200 -0.148 0.000 1.130 56 S HN 0.716 nan 8.310 nan 0.000 0.470 57 H N -0.491 118.562 119.070 -0.027 0.000 2.771 57 H HA 0.546 5.100 4.556 -0.005 0.000 0.361 57 H C -1.400 173.906 175.328 -0.038 0.000 1.108 57 H CA -0.606 55.427 56.048 -0.026 0.000 1.201 57 H CB 1.995 31.746 29.762 -0.019 0.000 1.681 57 H HN 0.503 nan 8.280 nan 0.000 0.534 58 V N 5.545 125.508 119.914 0.082 0.000 2.328 58 V HA 0.349 4.466 4.120 -0.005 0.000 0.278 58 V C 0.491 176.618 176.094 0.055 0.000 1.021 58 V CA -0.326 61.996 62.300 0.037 0.000 0.838 58 V CB 0.515 32.352 31.823 0.022 0.000 0.999 58 V HN 0.584 nan 8.190 nan 0.000 0.447 59 I N 1.642 122.238 120.570 0.044 0.000 3.352 59 I HA 0.658 4.825 4.170 -0.005 0.000 0.316 59 I C -0.714 175.422 176.117 0.032 0.000 1.214 59 I CA -1.102 60.219 61.300 0.034 0.000 0.934 59 I CB 2.492 40.504 38.000 0.020 0.000 1.310 59 I HN 0.348 nan 8.210 nan 0.000 0.475 60 N N 2.319 121.033 118.700 0.023 0.000 2.767 60 N HA 0.398 5.135 4.740 -0.005 0.000 0.238 60 N C 0.314 175.832 175.510 0.013 0.000 1.083 60 N CA -0.482 52.581 53.050 0.022 0.000 0.964 60 N CB 0.453 38.951 38.487 0.018 0.000 1.252 60 N HN 0.768 nan 8.380 nan 0.000 0.512 61 M N 1.682 121.292 119.600 0.015 0.000 2.435 61 M HA -0.117 4.360 4.480 -0.005 0.000 0.262 61 M C 1.126 177.427 176.300 0.002 0.000 1.065 61 M CA 1.182 56.486 55.300 0.006 0.000 1.076 61 M CB -0.027 32.578 32.600 0.008 0.000 1.403 61 M HN 0.430 nan 8.290 nan 0.000 0.454 62 L N -0.491 120.735 121.223 0.006 0.000 2.554 62 L HA 0.008 4.345 4.340 -0.005 0.000 0.226 62 L C 0.556 177.425 176.870 -0.001 0.000 1.137 62 L CA 0.003 54.844 54.840 0.002 0.000 0.863 62 L CB -0.169 41.892 42.059 0.003 0.000 0.985 62 L HN 0.116 nan 8.230 nan 0.000 0.451 63 D N 0.118 120.517 120.400 -0.001 0.000 2.456 63 D HA 0.139 4.776 4.640 -0.005 0.000 0.219 63 D C 1.271 177.565 176.300 -0.011 0.000 1.126 63 D CA -0.063 53.934 54.000 -0.005 0.000 0.890 63 D CB 1.546 42.344 40.800 -0.002 0.000 1.025 63 D HN 0.079 nan 8.370 nan 0.000 0.511 64 G N 3.341 112.134 108.800 -0.012 0.000 2.469 64 G HA2 -0.293 3.665 3.960 -0.005 0.000 0.219 64 G HA3 -0.293 3.665 3.960 -0.005 0.000 0.219 64 G C 1.132 176.019 174.900 -0.021 0.000 1.150 64 G CA 0.562 45.651 45.100 -0.017 0.000 0.763 64 G HN 0.522 nan 8.290 nan 0.000 0.561 65 D N 1.100 121.489 120.400 -0.018 0.000 2.144 65 D HA -0.063 4.574 4.640 -0.005 0.000 0.199 65 D C 2.851 179.135 176.300 -0.027 0.000 0.984 65 D CA 1.147 55.133 54.000 -0.022 0.000 0.834 65 D CB -0.265 40.524 40.800 -0.017 0.000 0.955 65 D HN 0.351 nan 8.370 nan 0.000 0.465 66 A N 1.520 124.325 122.820 -0.024 0.000 1.858 66 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 66 A C 2.214 179.773 177.584 -0.042 0.000 1.190 66 A CA 1.028 53.048 52.037 -0.028 0.000 0.617 66 A CB -0.897 18.093 19.000 -0.017 0.000 0.827 66 A HN 0.187 nan 8.150 nan 0.000 0.443 67 L N 0.214 121.416 121.223 -0.035 0.000 1.997 67 L HA -0.228 4.109 4.340 -0.005 0.000 0.216 67 L C 2.553 179.391 176.870 -0.054 0.000 1.074 67 L CA 2.726 57.541 54.840 -0.041 0.000 0.763 67 L CB -0.742 41.298 42.059 -0.031 0.000 0.890 67 L HN 0.548 nan 8.230 nan 0.000 0.434 68 R N -0.715 119.757 120.500 -0.047 0.000 2.105 68 R HA -0.180 4.158 4.340 -0.005 0.000 0.239 68 R C 2.349 178.611 176.300 -0.063 0.000 1.135 68 R CA 1.680 57.750 56.100 -0.051 0.000 0.967 68 R CB -0.197 30.078 30.300 -0.042 0.000 0.861 68 R HN 0.412 nan 8.270 nan 0.000 0.442 69 R N -0.187 120.274 120.500 -0.064 0.000 2.092 69 R HA -0.078 4.259 4.340 -0.005 0.000 0.231 69 R C 2.365 178.596 176.300 -0.114 0.000 1.119 69 R CA 1.369 57.423 56.100 -0.075 0.000 0.970 69 R CB -0.487 29.776 30.300 -0.062 0.000 0.864 69 R HN 0.135 nan 8.270 nan 0.000 0.440 70 V N 0.690 120.519 119.914 -0.142 0.000 2.379 70 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 70 V C 2.214 178.197 176.094 -0.185 0.000 1.044 70 V CA 1.342 63.501 62.300 -0.235 0.000 1.036 70 V CB 0.053 31.720 31.823 -0.260 0.000 0.664 70 V HN 0.090 nan 8.190 nan 0.000 0.453 71 V N 0.092 119.932 119.914 -0.123 0.000 2.233 71 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 71 V C 2.439 178.472 176.094 -0.101 0.000 1.050 71 V CA 2.634 64.874 62.300 -0.100 0.000 1.010 71 V CB -0.749 31.025 31.823 -0.082 0.000 0.637 71 V HN 0.630 nan 8.190 nan 0.000 0.444 72 E N -0.391 119.754 120.200 -0.092 0.000 2.097 72 E HA -0.285 4.062 4.350 -0.005 0.000 0.196 72 E C 2.113 178.663 176.600 -0.083 0.000 1.000 72 E CA 1.663 58.014 56.400 -0.081 0.000 0.804 72 E CB -0.265 29.395 29.700 -0.066 0.000 0.740 72 E HN 0.476 nan 8.360 nan 0.000 0.454 73 L N 1.191 122.355 121.223 -0.099 0.000 2.056 73 L HA -0.143 4.194 4.340 -0.005 0.000 0.207 73 L C 1.835 178.659 176.870 -0.077 0.000 1.078 73 L CA 1.802 56.587 54.840 -0.091 0.000 0.749 73 L CB -0.035 41.949 42.059 -0.124 0.000 0.901 73 L HN -0.054 nan 8.230 nan 0.000 0.433 74 E N 0.142 120.287 120.200 -0.092 0.000 2.318 74 E HA -0.050 4.297 4.350 -0.005 0.000 0.193 74 E C 0.179 176.729 176.600 -0.083 0.000 0.998 74 E CA 0.141 56.506 56.400 -0.057 0.000 0.859 74 E CB 0.038 29.718 29.700 -0.033 0.000 0.812 74 E HN 0.449 nan 8.360 nan 0.000 0.492 75 K N 1.333 121.667 120.400 -0.110 0.000 3.689 75 K HA -0.145 4.172 4.320 -0.005 0.000 0.276 75 K C -2.510 173.939 176.600 -0.252 0.000 0.932 75 K CA 0.126 56.318 56.287 -0.159 0.000 0.758 75 K CB -0.999 31.416 32.500 -0.142 0.000 1.500 75 K HN 0.197 nan 8.250 nan 0.000 0.448 76 P HA 0.086 nan 4.420 nan 0.000 0.279 76 P C 0.039 177.122 177.300 -0.362 0.000 1.252 76 P CA -0.147 62.820 63.100 -0.222 0.000 0.811 76 P CB 0.597 32.253 31.700 -0.074 0.000 1.035 77 H N -0.596 118.429 119.070 -0.075 0.000 2.465 77 H HA 0.131 4.684 4.556 -0.004 0.000 0.289 77 H C -0.043 174.940 175.328 -0.575 0.000 1.022 77 H CA 1.369 57.245 56.048 -0.287 0.000 1.340 77 H CB -0.206 29.412 29.762 -0.241 0.000 1.437 77 H HN 0.388 nan 8.280 nan 0.000 0.539 78 Y N -0.491 119.822 120.300 0.022 0.000 2.512 78 Y HA 0.452 4.999 4.550 -0.006 0.000 0.348 78 Y C -0.858 174.947 175.900 -0.159 0.000 0.990 78 Y CA -1.144 56.884 58.100 -0.120 0.000 1.033 78 Y CB 1.895 40.188 38.460 -0.278 0.000 1.259 78 Y HN -0.158 nan 8.280 nan 0.000 0.461 79 I N 3.336 123.877 120.570 -0.047 0.000 2.410 79 I HA 0.432 4.599 4.170 -0.005 0.000 0.286 79 I C -1.154 174.896 176.117 -0.113 0.000 1.009 79 I CA -0.807 60.453 61.300 -0.068 0.000 1.111 79 I CB 1.398 39.361 38.000 -0.061 0.000 1.262 79 I HN 0.258 nan 8.210 nan 0.000 0.443 80 V N 8.305 128.151 119.914 -0.112 0.000 2.304 80 V HA 0.364 4.481 4.120 -0.005 0.000 0.278 80 V C -2.322 173.759 176.094 -0.020 0.000 1.018 80 V CA -1.721 60.518 62.300 -0.102 0.000 0.814 80 V CB 1.129 32.864 31.823 -0.147 0.000 1.021 80 V HN 0.496 nan 8.190 nan 0.000 0.440 81 P HA 0.278 nan 4.420 nan 0.000 0.284 81 P C 0.444 177.744 177.300 0.000 0.000 1.253 81 P CA -0.154 62.943 63.100 -0.006 0.000 0.800 81 P CB 1.580 33.273 31.700 -0.012 0.000 0.961 82 E N 2.420 122.617 120.200 -0.006 0.000 2.307 82 E HA 0.048 4.395 4.350 -0.005 0.000 0.195 82 E C 0.624 177.205 176.600 -0.030 0.000 0.975 82 E CA 0.417 56.808 56.400 -0.016 0.000 0.878 82 E CB 0.233 29.924 29.700 -0.015 0.000 0.845 82 E HN 0.489 nan 8.360 nan 0.000 0.488 83 I N -3.587 116.970 120.570 -0.021 0.000 3.239 83 I HA 0.360 4.528 4.170 -0.005 0.000 0.314 83 I C 0.666 176.773 176.117 -0.016 0.000 1.126 83 I CA -0.911 60.375 61.300 -0.022 0.000 0.973 83 I CB 1.659 39.653 38.000 -0.010 0.000 1.252 83 I HN -0.296 nan 8.210 nan 0.000 0.463 84 E N 1.430 121.622 120.200 -0.015 0.000 2.112 84 E HA 0.038 4.385 4.350 -0.005 0.000 0.190 84 E C 1.319 177.916 176.600 -0.006 0.000 0.979 84 E CA 0.954 57.349 56.400 -0.009 0.000 0.814 84 E CB 0.051 29.745 29.700 -0.008 0.000 0.762 84 E HN 0.732 nan 8.360 nan 0.000 0.460 85 A N 1.685 124.502 122.820 -0.004 0.000 3.004 85 A HA 0.122 4.439 4.320 -0.005 0.000 0.254 85 A C 0.053 177.638 177.584 0.002 0.000 1.857 85 A CA 0.571 52.608 52.037 -0.001 0.000 1.460 85 A CB -1.064 17.938 19.000 0.004 0.000 0.963 85 A HN 0.102 nan 8.150 nan 0.000 0.624 86 I N -0.991 119.578 120.570 -0.002 0.000 3.042 86 I HA 0.459 4.627 4.170 -0.005 0.000 0.310 86 I C 0.602 176.716 176.117 -0.005 0.000 1.117 86 I CA -1.026 60.273 61.300 -0.003 0.000 1.003 86 I CB 2.129 40.126 38.000 -0.006 0.000 1.228 86 I HN 0.155 nan 8.210 nan 0.000 0.443 87 A N 1.734 124.550 122.820 -0.007 0.000 2.981 87 A HA 0.198 4.515 4.320 -0.005 0.000 0.280 87 A C 1.390 178.967 177.584 -0.011 0.000 1.743 87 A CA 0.244 52.276 52.037 -0.009 0.000 1.430 87 A CB -1.003 17.991 19.000 -0.011 0.000 1.085 87 A HN 0.910 nan 8.150 nan 0.000 0.597 88 T N -1.233 113.316 114.554 -0.009 0.000 2.897 88 T HA -0.179 4.168 4.350 -0.005 0.000 0.271 88 T C 0.991 175.684 174.700 -0.011 0.000 1.084 88 T CA 1.937 64.032 62.100 -0.009 0.000 1.123 88 T CB -0.316 68.549 68.868 -0.005 0.000 0.865 88 T HN 0.459 nan 8.240 nan 0.000 0.496 89 D N 0.480 120.873 120.400 -0.011 0.000 2.144 89 D HA 0.042 4.679 4.640 -0.005 0.000 0.200 89 D C 1.805 178.095 176.300 -0.016 0.000 0.978 89 D CA 0.822 54.814 54.000 -0.013 0.000 0.833 89 D CB -0.368 40.425 40.800 -0.011 0.000 0.961 89 D HN 0.338 nan 8.370 nan 0.000 0.470 90 M N -0.106 119.483 119.600 -0.017 0.000 2.394 90 M HA 0.040 4.517 4.480 -0.005 0.000 0.264 90 M C 1.449 177.734 176.300 -0.025 0.000 1.073 90 M CA 1.003 56.290 55.300 -0.022 0.000 1.111 90 M CB -0.150 32.437 32.600 -0.023 0.000 1.401 90 M HN -0.014 nan 8.290 nan 0.000 0.448 91 L N -1.074 120.135 121.223 -0.023 0.000 2.027 91 L HA -0.197 4.140 4.340 -0.005 0.000 0.206 91 L C 2.301 179.156 176.870 -0.026 0.000 1.074 91 L CA 1.231 56.056 54.840 -0.026 0.000 0.745 91 L CB -0.726 41.320 42.059 -0.021 0.000 0.898 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 I N -0.393 120.165 120.570 -0.020 0.000 2.127 92 I HA -0.369 3.798 4.170 -0.005 0.000 0.241 92 I C 2.751 178.854 176.117 -0.023 0.000 1.075 92 I CA 1.488 62.776 61.300 -0.019 0.000 1.334 92 I CB -0.228 37.763 38.000 -0.015 0.000 1.040 92 I HN 0.328 nan 8.210 nan 0.000 0.405 93 Q N 0.509 120.295 119.800 -0.024 0.000 2.030 93 Q HA -0.217 4.121 4.340 -0.005 0.000 0.204 93 Q C 2.367 178.348 176.000 -0.032 0.000 0.986 93 Q CA 1.728 57.516 55.803 -0.026 0.000 0.843 93 Q CB -0.132 28.591 28.738 -0.025 0.000 0.904 93 Q HN 0.471 nan 8.270 nan 0.000 0.420 94 L N 0.354 121.556 121.223 -0.035 0.000 2.081 94 L HA -0.244 4.093 4.340 -0.005 0.000 0.212 94 L C 2.450 179.292 176.870 -0.047 0.000 1.080 94 L CA 1.408 56.222 54.840 -0.044 0.000 0.754 94 L CB -0.470 41.560 42.059 -0.049 0.000 0.893 94 L HN 0.367 nan 8.230 nan 0.000 0.433 95 E N 0.412 120.586 120.200 -0.042 0.000 2.028 95 E HA -0.276 4.072 4.350 -0.005 0.000 0.191 95 E C 2.078 178.654 176.600 -0.040 0.000 0.988 95 E CA 1.261 57.635 56.400 -0.043 0.000 0.799 95 E CB 0.031 29.709 29.700 -0.036 0.000 0.755 95 E HN 0.427 nan 8.360 nan 0.000 0.447 96 E N 0.099 120.279 120.200 -0.033 0.000 2.219 96 E HA -0.208 4.140 4.350 -0.005 0.000 0.198 96 E C 1.403 177.983 176.600 -0.032 0.000 0.998 96 E CA 1.122 57.505 56.400 -0.030 0.000 0.818 96 E CB 0.119 29.804 29.700 -0.025 0.000 0.741 96 E HN 0.290 nan 8.360 nan 0.000 0.477 97 E N -1.803 118.375 120.200 -0.037 0.000 2.489 97 E HA 0.068 4.415 4.350 -0.005 0.000 0.193 97 E C 0.736 177.310 176.600 -0.045 0.000 1.057 97 E CA 0.345 56.722 56.400 -0.039 0.000 0.866 97 E CB 0.786 30.462 29.700 -0.040 0.000 0.916 97 E HN 0.361 nan 8.360 nan 0.000 0.500 98 G N 0.761 109.531 108.800 -0.049 0.000 2.183 98 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.168 98 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.168 98 G C -0.131 174.724 174.900 -0.075 0.000 1.008 98 G CA -0.544 44.522 45.100 -0.057 0.000 0.677 98 G HN 0.043 nan 8.290 nan 0.000 0.498 99 L N 0.933 122.110 121.223 -0.076 0.000 2.357 99 L HA 0.464 4.801 4.340 -0.005 0.000 0.273 99 L C 0.726 177.535 176.870 -0.102 0.000 1.080 99 L CA -0.665 54.116 54.840 -0.098 0.000 0.803 99 L CB 1.401 43.406 42.059 -0.090 0.000 1.174 99 L HN 0.286 nan 8.230 nan 0.000 0.443 100 N N 1.303 119.917 118.700 -0.143 0.000 2.420 100 N HA 0.330 5.067 4.740 -0.005 0.000 0.249 100 N C -1.347 174.109 175.510 -0.091 0.000 1.033 100 N CA -0.494 52.477 53.050 -0.133 0.000 0.944 100 N CB 0.842 39.183 38.487 -0.243 0.000 1.113 100 N HN 0.254 nan 8.380 nan 0.000 0.502 101 V N 4.070 123.949 119.914 -0.057 0.000 2.394 101 V HA 0.247 4.364 4.120 -0.005 0.000 0.282 101 V C 0.149 176.224 176.094 -0.031 0.000 1.031 101 V CA -0.732 61.539 62.300 -0.047 0.000 0.881 101 V CB 1.538 33.339 31.823 -0.037 0.000 0.982 101 V HN 0.349 nan 8.190 nan 0.000 0.451 102 V N 8.235 128.112 119.914 -0.063 0.000 2.432 102 V HA 0.266 4.384 4.120 -0.005 0.000 0.275 102 V C -1.112 174.975 176.094 -0.013 0.000 1.043 102 V CA -1.027 61.238 62.300 -0.059 0.000 0.925 102 V CB 1.598 33.267 31.823 -0.257 0.000 0.985 102 V HN 0.793 nan 8.190 nan 0.000 0.466 103 P HA 0.050 nan 4.420 nan 0.000 0.221 103 P C 0.237 177.578 177.300 0.070 0.000 1.155 103 P CA 0.684 63.829 63.100 0.075 0.000 0.812 103 P CB 0.276 32.055 31.700 0.133 0.000 0.801 104 C N -4.477 114.853 119.300 0.050 0.000 3.289 104 C HA 0.755 5.212 4.460 -0.005 0.000 0.354 104 C C 1.622 176.626 174.990 0.022 0.000 1.201 104 C CA -0.279 58.755 59.018 0.027 0.000 1.199 104 C CB 0.599 28.353 27.740 0.023 0.000 1.511 104 C HN 0.159 nan 8.230 nan 0.000 0.506 105 A N 1.496 124.319 122.820 0.004 0.000 1.930 105 A HA -0.066 4.251 4.320 -0.005 0.000 0.217 105 A C 2.351 179.942 177.584 0.011 0.000 1.175 105 A CA 1.914 53.952 52.037 0.001 0.000 0.627 105 A CB -0.641 18.352 19.000 -0.011 0.000 0.815 105 A HN 1.110 nan 8.150 nan 0.000 0.443 106 R N 0.080 120.589 120.500 0.015 0.000 2.083 106 R HA -0.119 4.218 4.340 -0.005 0.000 0.237 106 R C 2.190 178.512 176.300 0.037 0.000 1.137 106 R CA 1.806 57.918 56.100 0.019 0.000 0.951 106 R CB -0.711 29.598 30.300 0.015 0.000 0.851 106 R HN 0.329 nan 8.270 nan 0.000 0.434 107 A N 1.087 123.944 122.820 0.061 0.000 1.892 107 A HA -0.254 4.064 4.320 -0.005 0.000 0.218 107 A C 2.456 180.083 177.584 0.073 0.000 1.188 107 A CA 2.695 54.792 52.037 0.100 0.000 0.631 107 A CB -1.434 17.666 19.000 0.166 0.000 0.822 107 A HN 0.772 nan 8.150 nan 0.000 0.447 108 T N -1.588 112.992 114.554 0.043 0.000 2.708 108 T HA -0.229 4.119 4.350 -0.005 0.000 0.266 108 T C 1.878 176.593 174.700 0.024 0.000 1.037 108 T CA 1.922 64.037 62.100 0.025 0.000 1.146 108 T CB -0.333 68.540 68.868 0.008 0.000 0.865 108 T HN 0.529 nan 8.240 nan 0.000 0.435 109 K N 1.189 121.601 120.400 0.019 0.000 1.978 109 K HA 0.007 4.324 4.320 -0.005 0.000 0.214 109 K C 2.442 179.054 176.600 0.020 0.000 1.049 109 K CA 1.541 57.836 56.287 0.014 0.000 0.939 109 K CB -0.721 31.783 32.500 0.007 0.000 0.721 109 K HN 0.427 nan 8.250 nan 0.000 0.441 110 L N 0.823 122.063 121.223 0.028 0.000 2.051 110 L HA -0.240 4.097 4.340 -0.005 0.000 0.214 110 L C 2.571 179.470 176.870 0.048 0.000 1.076 110 L CA 2.123 56.983 54.840 0.032 0.000 0.758 110 L CB -1.325 40.758 42.059 0.039 0.000 0.890 110 L HN 0.567 nan 8.230 nan 0.000 0.433 111 T N -2.671 111.919 114.554 0.060 0.000 3.085 111 T HA -0.058 4.289 4.350 -0.005 0.000 0.263 111 T C 1.475 176.203 174.700 0.047 0.000 1.127 111 T CA 0.779 62.922 62.100 0.070 0.000 1.103 111 T CB -0.224 68.698 68.868 0.089 0.000 0.921 111 T HN 0.380 nan 8.240 nan 0.000 0.510 112 M N 0.369 119.988 119.600 0.031 0.000 2.618 112 M HA 0.372 4.849 4.480 -0.005 0.000 0.240 112 M C 0.336 176.647 176.300 0.019 0.000 1.123 112 M CA 0.123 55.434 55.300 0.019 0.000 1.060 112 M CB -0.299 32.306 32.600 0.008 0.000 1.535 112 M HN 0.060 nan 8.290 nan 0.000 0.507 113 N N 1.145 119.862 118.700 0.027 0.000 2.410 113 N HA 0.290 5.028 4.740 -0.005 0.000 0.287 113 N C -0.055 175.489 175.510 0.057 0.000 1.044 113 N CA -0.245 52.823 53.050 0.030 0.000 0.881 113 N CB 1.278 39.769 38.487 0.005 0.000 1.405 113 N HN 0.301 nan 8.380 nan 0.000 0.490 114 R N 1.902 122.462 120.500 0.099 0.000 2.193 114 R HA -0.109 4.228 4.340 -0.005 0.000 0.229 114 R C 1.239 177.682 176.300 0.239 0.000 1.110 114 R CA 1.040 57.241 56.100 0.169 0.000 0.988 114 R CB 0.212 30.621 30.300 0.183 0.000 0.871 114 R HN 0.650 nan 8.270 nan 0.000 0.458 115 E N 0.600 120.852 120.200 0.087 0.000 2.051 115 E HA -0.136 4.211 4.350 -0.005 0.000 0.192 115 E C 2.141 178.661 176.600 -0.133 0.000 0.991 115 E CA 1.207 57.409 56.400 -0.331 0.000 0.799 115 E CB -0.184 29.113 29.700 -0.671 0.000 0.748 115 E HN 0.460 nan 8.360 nan 0.000 0.449 116 G N 1.444 110.205 108.800 -0.065 0.000 2.639 116 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.216 116 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.216 116 G C 1.519 176.431 174.900 0.021 0.000 1.267 116 G CA 0.987 46.072 45.100 -0.025 0.000 0.801 116 G HN 0.304 nan 8.290 nan 0.000 0.592 117 I N 0.928 121.532 120.570 0.058 0.000 2.194 117 I HA -0.169 3.998 4.170 -0.005 0.000 0.246 117 I C 2.628 178.812 176.117 0.111 0.000 1.093 117 I CA 1.797 63.154 61.300 0.094 0.000 1.355 117 I CB -0.306 37.780 38.000 0.143 0.000 1.046 117 I HN 0.185 nan 8.210 nan 0.000 0.413 118 R N 0.636 121.211 120.500 0.125 0.000 2.092 118 R HA -0.055 4.283 4.340 -0.005 0.000 0.231 118 R C 2.351 178.672 176.300 0.035 0.000 1.119 118 R CA 1.484 57.623 56.100 0.066 0.000 0.970 118 R CB -0.414 29.886 30.300 -0.000 0.000 0.864 118 R HN 0.322 nan 8.270 nan 0.000 0.440 119 R N -0.027 120.528 120.500 0.092 0.000 2.075 119 R HA -0.101 4.237 4.340 -0.005 0.000 0.232 119 R C 2.134 178.465 176.300 0.051 0.000 1.126 119 R CA 1.366 57.529 56.100 0.106 0.000 0.963 119 R CB -0.811 29.523 30.300 0.058 0.000 0.858 119 R HN 0.222 nan 8.270 nan 0.000 0.435 120 L N 1.077 122.308 121.223 0.014 0.000 1.971 120 L HA -0.175 4.162 4.340 -0.005 0.000 0.215 120 L C 2.296 179.129 176.870 -0.061 0.000 1.072 120 L CA 2.289 57.115 54.840 -0.023 0.000 0.758 120 L CB -0.946 41.092 42.059 -0.034 0.000 0.889 120 L HN 0.133 nan 8.230 nan 0.000 0.433 121 A N -0.494 122.265 122.820 -0.102 0.000 1.858 121 A HA -0.104 4.213 4.320 -0.005 0.000 0.216 121 A C 2.437 179.966 177.584 -0.092 0.000 1.190 121 A CA 2.433 54.345 52.037 -0.208 0.000 0.617 121 A CB -1.428 17.356 19.000 -0.360 0.000 0.827 121 A HN 0.661 nan 8.150 nan 0.000 0.443 122 A N -0.433 122.387 122.820 0.000 0.000 1.858 122 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 122 A C 1.979 179.620 177.584 0.095 0.000 1.190 122 A CA 1.762 53.850 52.037 0.084 0.000 0.617 122 A CB -0.526 18.569 19.000 0.158 0.000 0.827 122 A HN 0.652 nan 8.150 nan 0.000 0.443 123 E N -1.064 119.196 120.200 0.100 0.000 2.034 123 E HA -0.073 4.274 4.350 -0.005 0.000 0.192 123 E C 2.127 178.748 176.600 0.035 0.000 0.963 123 E CA 0.684 57.134 56.400 0.083 0.000 0.831 123 E CB -0.289 29.474 29.700 0.105 0.000 0.801 123 E HN 0.666 nan 8.360 nan 0.000 0.463 124 E N 0.874 121.085 120.200 0.018 0.000 2.070 124 E HA -0.202 4.145 4.350 -0.005 0.000 0.197 124 E C 1.926 178.511 176.600 -0.025 0.000 1.004 124 E CA 1.188 57.584 56.400 -0.006 0.000 0.805 124 E CB 0.022 29.712 29.700 -0.016 0.000 0.744 124 E HN 0.145 nan 8.360 nan 0.000 0.451 125 L N -0.152 121.042 121.223 -0.049 0.000 2.567 125 L HA 0.055 4.392 4.340 -0.005 0.000 0.225 125 L C 0.222 177.062 176.870 -0.049 0.000 1.119 125 L CA -0.106 54.693 54.840 -0.069 0.000 0.871 125 L CB 0.296 42.279 42.059 -0.128 0.000 1.036 125 L HN 0.096 nan 8.230 nan 0.000 0.459 126 Q N 0.681 120.468 119.800 -0.022 0.000 2.470 126 Q HA -0.151 4.186 4.340 -0.005 0.000 0.294 126 Q C -0.735 175.261 176.000 -0.006 0.000 1.356 126 Q CA 0.908 56.711 55.803 -0.000 0.000 0.805 126 Q CB -2.025 26.713 28.738 -0.001 0.000 1.157 126 Q HN 0.432 nan 8.270 nan 0.000 0.431 127 L N 0.569 121.781 121.223 -0.018 0.000 2.334 127 L HA 0.585 4.922 4.340 -0.005 0.000 0.272 127 L C -1.793 175.109 176.870 0.054 0.000 1.020 127 L CA -2.181 52.651 54.840 -0.013 0.000 0.812 127 L CB 0.989 42.986 42.059 -0.102 0.000 1.264 127 L HN -0.124 nan 8.230 nan 0.000 0.439 128 P HA 0.148 nan 4.420 nan 0.000 0.271 128 P C -0.629 176.772 177.300 0.169 0.000 1.233 128 P CA -0.123 63.043 63.100 0.111 0.000 0.764 128 P CB 0.822 32.577 31.700 0.092 0.000 0.825 129 T N -0.514 114.148 114.554 0.179 0.000 2.804 129 T HA 0.596 4.943 4.350 -0.005 0.000 0.290 129 T C -0.016 174.798 174.700 0.190 0.000 1.099 129 T CA -0.679 61.539 62.100 0.197 0.000 1.011 129 T CB 0.940 69.920 68.868 0.187 0.000 1.291 129 T HN 0.296 nan 8.240 nan 0.000 0.523 130 S N 0.758 116.569 115.700 0.186 0.000 2.632 130 S HA 0.507 4.974 4.470 -0.005 0.000 0.267 130 S C 0.557 175.304 174.600 0.246 0.000 1.276 130 S CA -0.206 58.101 58.200 0.178 0.000 0.998 130 S CB 0.041 63.331 63.200 0.149 0.000 0.953 130 S HN 1.313 nan 8.310 nan 0.000 0.547 131 T N 0.259 114.922 114.554 0.181 0.000 2.930 131 T HA 0.459 4.806 4.350 -0.005 0.000 0.306 131 T C -0.386 174.441 174.700 0.210 0.000 1.045 131 T CA -0.350 61.850 62.100 0.167 0.000 1.134 131 T CB -0.463 68.427 68.868 0.037 0.000 0.961 131 T HN 1.010 nan 8.240 nan 0.000 0.545 132 Y N -0.883 119.381 120.300 -0.060 0.000 2.705 132 Y HA 0.854 5.400 4.550 -0.007 0.000 0.332 132 Y C -0.856 174.949 175.900 -0.158 0.000 1.221 132 Y CA -1.823 56.189 58.100 -0.147 0.000 1.059 132 Y CB 1.447 39.776 38.460 -0.218 0.000 1.298 132 Y HN 0.748 nan 8.280 nan 0.000 0.459 133 R N 0.645 120.995 120.500 -0.249 0.000 2.561 133 R HA 0.546 4.883 4.340 -0.005 0.000 0.266 133 R C -2.385 173.795 176.300 -0.200 0.000 1.091 133 R CA -0.741 55.232 56.100 -0.211 0.000 0.927 133 R CB 1.494 31.733 30.300 -0.102 0.000 1.240 133 R HN 0.660 nan 8.270 nan 0.000 0.449 134 F N 1.480 121.506 119.950 0.126 0.000 2.422 134 F HA 0.816 5.339 4.527 -0.006 0.000 0.333 134 F C 0.481 176.357 175.800 0.127 0.000 1.095 134 F CA -0.536 57.547 58.000 0.139 0.000 1.038 134 F CB 2.117 41.199 39.000 0.137 0.000 1.156 134 F HN 0.529 nan 8.300 nan 0.000 0.483 135 A N 1.551 124.570 122.820 0.332 0.000 2.449 135 A HA 0.562 4.880 4.320 -0.005 0.000 0.302 135 A C -0.538 177.236 177.584 0.317 0.000 1.048 135 A CA -0.745 51.463 52.037 0.285 0.000 0.708 135 A CB 1.058 20.242 19.000 0.306 0.000 1.274 135 A HN 0.706 nan 8.150 nan 0.000 0.410 136 D N 0.324 120.872 120.400 0.247 0.000 2.417 136 D HA 0.135 4.772 4.640 -0.005 0.000 0.207 136 D C 0.587 177.056 176.300 0.281 0.000 1.075 136 D CA 0.976 55.128 54.000 0.254 0.000 0.851 136 D CB 0.218 41.112 40.800 0.156 0.000 0.976 136 D HN 0.578 nan 8.370 nan 0.000 0.505 137 S N -0.929 114.833 115.700 0.103 0.000 2.564 137 S HA 0.307 4.775 4.470 -0.005 0.000 0.274 137 S C 0.690 174.894 174.600 -0.660 0.000 1.124 137 S CA -0.777 57.301 58.200 -0.204 0.000 0.869 137 S CB 2.909 66.041 63.200 -0.115 0.000 1.105 137 S HN -0.084 nan 8.310 nan 0.000 0.472 138 E N 1.942 121.382 120.200 -1.267 0.000 2.097 138 E HA -0.193 4.154 4.350 -0.005 0.000 0.196 138 E C 1.534 177.869 176.600 -0.442 0.000 1.000 138 E CA 2.183 57.908 56.400 -1.126 0.000 0.804 138 E CB -0.379 28.710 29.700 -1.018 0.000 0.740 138 E HN 0.730 nan 8.360 nan 0.000 0.454 139 S N 0.527 116.029 115.700 -0.331 0.000 2.353 139 S HA -0.199 4.268 4.470 -0.005 0.000 0.222 139 S C 1.946 176.447 174.600 -0.166 0.000 1.035 139 S CA 1.414 59.492 58.200 -0.203 0.000 1.025 139 S CB -0.391 62.727 63.200 -0.136 0.000 0.902 139 S HN 0.196 nan 8.310 nan 0.000 0.440 140 L N 0.746 121.893 121.223 -0.126 0.000 2.093 140 L HA 0.019 4.356 4.340 -0.005 0.000 0.208 140 L C 2.233 179.103 176.870 0.001 0.000 1.085 140 L CA 1.147 55.961 54.840 -0.044 0.000 0.755 140 L CB -0.882 41.183 42.059 0.010 0.000 0.904 140 L HN 0.281 nan 8.230 nan 0.000 0.435 141 F N 0.971 120.833 119.950 -0.148 0.000 2.065 141 F HA -0.290 4.237 4.527 0.001 0.000 0.298 141 F C 2.638 178.413 175.800 -0.042 0.000 1.112 141 F CA 1.751 59.729 58.000 -0.037 0.000 1.212 141 F CB -0.600 38.402 39.000 0.004 0.000 0.975 141 F HN -0.117 nan 8.300 nan 0.000 0.476 142 R N 0.243 120.373 120.500 -0.617 0.000 2.081 142 R HA -0.148 4.189 4.340 -0.005 0.000 0.235 142 R C 2.427 178.523 176.300 -0.339 0.000 1.131 142 R CA 1.527 57.235 56.100 -0.655 0.000 0.960 142 R CB -0.474 29.570 30.300 -0.428 0.000 0.856 142 R HN 0.283 nan 8.270 nan 0.000 0.436 143 E N 0.091 120.164 120.200 -0.210 0.000 2.058 143 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 143 E C 1.843 178.382 176.600 -0.101 0.000 0.997 143 E CA 1.535 57.862 56.400 -0.122 0.000 0.801 143 E CB -0.178 29.477 29.700 -0.077 0.000 0.746 143 E HN 0.383 nan 8.360 nan 0.000 0.450 144 A N 0.621 123.396 122.820 -0.074 0.000 1.858 144 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 144 A C 2.579 180.118 177.584 -0.074 0.000 1.190 144 A CA 1.618 53.636 52.037 -0.032 0.000 0.617 144 A CB -0.832 18.208 19.000 0.067 0.000 0.827 144 A HN 0.167 nan 8.150 nan 0.000 0.443 145 V N 0.003 119.839 119.914 -0.131 0.000 2.568 145 V HA -0.265 3.852 4.120 -0.005 0.000 0.253 145 V C 2.942 178.925 176.094 -0.185 0.000 1.072 145 V CA 1.772 63.951 62.300 -0.201 0.000 1.084 145 V CB -1.124 30.506 31.823 -0.323 0.000 0.676 145 V HN 0.632 nan 8.190 nan 0.000 0.469 146 A N -0.274 122.466 122.820 -0.132 0.000 1.930 146 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 146 A C 2.020 179.580 177.584 -0.041 0.000 1.175 146 A CA 1.842 53.842 52.037 -0.060 0.000 0.627 146 A CB -0.382 18.577 19.000 -0.068 0.000 0.815 146 A HN 0.570 nan 8.150 nan 0.000 0.443 147 D N -0.358 120.007 120.400 -0.058 0.000 2.213 147 D HA -0.032 4.605 4.640 -0.005 0.000 0.205 147 D C 1.748 178.017 176.300 -0.053 0.000 0.961 147 D CA 0.604 54.575 54.000 -0.048 0.000 0.853 147 D CB -0.092 40.677 40.800 -0.052 0.000 0.967 147 D HN 0.286 nan 8.370 nan 0.000 0.496 148 I N 0.710 121.235 120.570 -0.075 0.000 2.233 148 I HA 0.040 4.208 4.170 -0.005 0.000 0.243 148 I C 1.697 177.774 176.117 -0.066 0.000 1.093 148 I CA 1.109 62.360 61.300 -0.081 0.000 1.380 148 I CB -1.169 36.766 38.000 -0.108 0.000 1.067 148 I HN 0.053 nan 8.210 nan 0.000 0.413 149 G N -0.662 108.090 108.800 -0.081 0.000 2.660 149 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.247 149 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.247 149 G C -1.036 173.846 174.900 -0.029 0.000 1.328 149 G CA -0.616 44.501 45.100 0.028 0.000 0.884 149 G HN 0.082 nan 8.290 nan 0.000 0.531 150 Y N 0.537 120.820 120.300 -0.028 0.000 2.446 150 Y HA 0.699 5.248 4.550 -0.003 0.000 0.338 150 Y C -1.103 174.791 175.900 -0.010 0.000 1.055 150 Y CA -1.904 56.180 58.100 -0.026 0.000 1.101 150 Y CB 0.865 39.327 38.460 0.003 0.000 1.221 150 Y HN 0.634 nan 8.280 nan 0.000 0.460 151 P HA 0.601 nan 4.420 nan 0.000 0.286 151 P C -1.027 176.109 177.300 -0.274 0.000 1.297 151 P CA -0.545 62.579 63.100 0.040 0.000 0.781 151 P CB 0.982 32.773 31.700 0.152 0.000 1.203 152 C N -1.984 116.988 119.300 -0.548 0.000 3.239 152 C HA 0.763 5.220 4.460 -0.005 0.000 0.329 152 C C -1.132 173.534 174.990 -0.539 0.000 1.252 152 C CA -0.857 57.873 59.018 -0.479 0.000 1.323 152 C CB -0.067 27.456 27.740 -0.361 0.000 1.663 152 C HN 0.397 nan 8.230 nan 0.000 0.487 153 I N 1.924 122.288 120.570 -0.343 0.000 2.412 153 I HA 0.658 4.825 4.170 -0.005 0.000 0.296 153 I C -0.056 175.991 176.117 -0.117 0.000 0.987 153 I CA -0.455 60.709 61.300 -0.228 0.000 1.180 153 I CB 1.758 39.683 38.000 -0.125 0.000 1.340 153 I HN 0.686 nan 8.210 nan 0.000 0.455 154 V N 6.983 126.846 119.914 -0.086 0.000 2.448 154 V HA 0.596 4.713 4.120 -0.005 0.000 0.295 154 V C -0.719 175.309 176.094 -0.110 0.000 1.025 154 V CA -0.405 61.842 62.300 -0.087 0.000 0.859 154 V CB 1.382 33.135 31.823 -0.116 0.000 0.988 154 V HN 0.789 nan 8.190 nan 0.000 0.431 155 K N 7.004 127.342 120.400 -0.103 0.000 2.477 155 K HA 0.650 4.967 4.320 -0.005 0.000 0.255 155 K C -3.000 173.533 176.600 -0.112 0.000 0.952 155 K CA -2.094 54.125 56.287 -0.114 0.000 0.826 155 K CB 2.022 34.482 32.500 -0.067 0.000 1.331 155 K HN 0.276 nan 8.250 nan 0.000 0.437 156 P HA -0.069 nan 4.420 nan 0.000 0.271 156 P C 1.027 178.304 177.300 -0.040 0.000 1.216 156 P CA -0.449 62.572 63.100 -0.132 0.000 0.776 156 P CB 0.638 32.234 31.700 -0.173 0.000 0.881 157 V N 0.055 119.978 119.914 0.014 0.000 2.913 157 V HA -0.011 4.107 4.120 -0.005 0.000 0.260 157 V C 1.032 177.144 176.094 0.030 0.000 1.098 157 V CA 1.559 63.906 62.300 0.077 0.000 1.121 157 V CB -1.123 30.777 31.823 0.129 0.000 0.714 157 V HN 0.373 nan 8.190 nan 0.000 0.487 158 M N 1.825 121.418 119.600 -0.012 0.000 3.106 158 M HA 0.449 4.926 4.480 -0.005 0.000 0.213 158 M C 0.009 176.282 176.300 -0.044 0.000 1.117 158 M CA 0.134 55.421 55.300 -0.022 0.000 0.900 158 M CB 1.016 33.603 32.600 -0.022 0.000 1.339 158 M HN 0.459 nan 8.290 nan 0.000 0.542 159 S N 0.202 115.876 115.700 -0.043 0.000 2.568 159 S HA 0.874 5.341 4.470 -0.005 0.000 0.293 159 S C -0.625 173.953 174.600 -0.037 0.000 1.089 159 S CA -0.465 57.699 58.200 -0.061 0.000 0.945 159 S CB 2.143 65.285 63.200 -0.098 0.000 1.077 159 S HN 0.459 nan 8.310 nan 0.000 0.485 160 S N 1.660 117.337 115.700 -0.038 0.000 2.625 160 S HA 0.659 5.126 4.470 -0.005 0.000 0.271 160 S C 0.092 174.682 174.600 -0.018 0.000 1.161 160 S CA 0.336 58.522 58.200 -0.024 0.000 0.820 160 S CB 0.786 63.971 63.200 -0.023 0.000 1.137 160 S HN 1.784 nan 8.310 nan 0.000 0.470 161 S N 0.448 116.144 115.700 -0.007 0.000 3.402 161 S HA -0.124 4.343 4.470 -0.005 0.000 0.329 161 S C 1.088 175.704 174.600 0.026 0.000 1.194 161 S CA 1.804 60.010 58.200 0.011 0.000 0.951 161 S CB -1.812 61.394 63.200 0.009 0.000 0.975 161 S HN 2.589 nan 8.310 nan 0.000 0.574 162 G N 0.193 109.004 108.800 0.018 0.000 2.246 162 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.273 162 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.273 162 G C -0.292 174.595 174.900 -0.020 0.000 1.055 162 G CA 0.684 45.796 45.100 0.021 0.000 0.851 162 G HN 0.672 nan 8.290 nan 0.000 0.500 163 K N -0.452 119.909 120.400 -0.065 0.000 2.234 163 K HA 0.516 4.833 4.320 -0.005 0.000 0.282 163 K C 1.518 177.919 176.600 -0.332 0.000 1.039 163 K CA 0.377 56.586 56.287 -0.130 0.000 0.928 163 K CB 1.174 33.630 32.500 -0.073 0.000 1.039 163 K HN 1.149 nan 8.250 nan 0.000 0.470 164 G N 1.651 109.987 108.800 -0.773 0.000 2.220 164 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.269 164 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.269 164 G C 0.282 174.647 174.900 -0.892 0.000 0.977 164 G CA 0.391 44.716 45.100 -1.291 0.000 0.634 164 G HN 0.615 nan 8.290 nan 0.000 0.539 165 Q N 0.373 119.895 119.800 -0.463 0.000 2.417 165 Q HA 0.566 4.904 4.340 -0.005 0.000 0.241 165 Q C -0.374 175.620 176.000 -0.011 0.000 1.008 165 Q CA 0.817 56.514 55.803 -0.177 0.000 0.901 165 Q CB 0.503 29.206 28.738 -0.057 0.000 1.259 165 Q HN 0.275 nan 8.270 nan 0.000 0.489 166 T N 2.427 117.010 114.554 0.049 0.000 3.105 166 T HA 0.284 4.631 4.350 -0.005 0.000 0.321 166 T C -1.649 173.141 174.700 0.151 0.000 1.135 166 T CA -0.535 61.657 62.100 0.154 0.000 1.053 166 T CB 0.492 69.461 68.868 0.168 0.000 1.133 166 T HN 0.452 nan 8.240 nan 0.000 0.463 167 F N 3.966 123.968 119.950 0.087 0.000 2.391 167 F HA 0.654 5.178 4.527 -0.005 0.000 0.359 167 F C -0.645 175.214 175.800 0.097 0.000 1.122 167 F CA -1.228 56.817 58.000 0.075 0.000 1.120 167 F CB 0.269 39.310 39.000 0.068 0.000 1.142 167 F HN 0.438 nan 8.300 nan 0.000 0.483 168 I N 7.914 128.407 120.570 -0.128 0.000 2.328 168 I HA 0.331 4.498 4.170 -0.005 0.000 0.287 168 I C 0.313 176.564 176.117 0.224 0.000 1.012 168 I CA -0.242 61.102 61.300 0.074 0.000 1.195 168 I CB 1.295 39.285 38.000 -0.016 0.000 1.350 168 I HN 0.647 nan 8.210 nan 0.000 0.464 169 R N 3.163 123.963 120.500 0.500 0.000 2.419 169 R HA 0.263 4.600 4.340 -0.005 0.000 0.235 169 R C 0.296 176.790 176.300 0.322 0.000 0.899 169 R CA -0.187 56.235 56.100 0.536 0.000 1.048 169 R CB 0.373 30.913 30.300 0.399 0.000 1.182 169 R HN 0.547 nan 8.270 nan 0.000 0.544 170 S N -0.617 115.309 115.700 0.377 0.000 2.541 170 S HA 0.619 5.086 4.470 -0.005 0.000 0.280 170 S C 0.662 175.432 174.600 0.285 0.000 1.112 170 S CA -0.472 57.816 58.200 0.147 0.000 0.925 170 S CB 2.209 65.433 63.200 0.041 0.000 1.067 170 S HN 0.097 nan 8.310 nan 0.000 0.479 171 A N 2.035 124.926 122.820 0.117 0.000 2.076 171 A HA -0.053 4.265 4.320 -0.005 0.000 0.220 171 A C 1.654 179.316 177.584 0.130 0.000 1.160 171 A CA 1.892 54.026 52.037 0.162 0.000 0.653 171 A CB -0.899 18.134 19.000 0.055 0.000 0.801 171 A HN 0.920 nan 8.150 nan 0.000 0.455 172 E N -0.051 120.214 120.200 0.108 0.000 2.152 172 E HA -0.170 4.177 4.350 -0.005 0.000 0.192 172 E C 2.080 178.761 176.600 0.134 0.000 0.983 172 E CA 1.401 57.861 56.400 0.098 0.000 0.818 172 E CB -0.264 29.477 29.700 0.068 0.000 0.758 172 E HN 0.803 nan 8.360 nan 0.000 0.467 173 Q N 0.124 120.029 119.800 0.173 0.000 2.224 173 Q HA -0.115 4.222 4.340 -0.005 0.000 0.203 173 Q C 1.751 177.901 176.000 0.251 0.000 0.970 173 Q CA 0.664 56.584 55.803 0.196 0.000 0.865 173 Q CB -0.164 28.703 28.738 0.214 0.000 0.922 173 Q HN 0.155 nan 8.270 nan 0.000 0.445 174 L N 1.142 122.541 121.223 0.294 0.000 2.054 174 L HA -0.350 3.987 4.340 -0.005 0.000 0.220 174 L C 2.390 179.511 176.870 0.420 0.000 1.081 174 L CA 2.227 57.316 54.840 0.415 0.000 0.780 174 L CB -1.405 40.771 42.059 0.195 0.000 0.893 174 L HN 0.263 nan 8.230 nan 0.000 0.438 175 A N -1.288 121.689 122.820 0.262 0.000 1.859 175 A HA -0.303 4.015 4.320 -0.005 0.000 0.218 175 A C 2.274 180.016 177.584 0.264 0.000 1.209 175 A CA 2.152 54.330 52.037 0.235 0.000 0.639 175 A CB -0.683 18.409 19.000 0.152 0.000 0.835 175 A HN 0.527 nan 8.150 nan 0.000 0.450 176 Q N -1.094 118.828 119.800 0.204 0.000 2.123 176 Q HA -0.063 4.274 4.340 -0.005 0.000 0.199 176 Q C 2.532 178.642 176.000 0.184 0.000 0.966 176 Q CA 1.359 57.260 55.803 0.163 0.000 0.845 176 Q CB -0.624 28.176 28.738 0.102 0.000 0.907 176 Q HN 0.665 nan 8.270 nan 0.000 0.439 177 A N 1.427 124.380 122.820 0.221 0.000 1.869 177 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 177 A C 1.823 179.415 177.584 0.013 0.000 1.203 177 A CA 1.579 53.715 52.037 0.164 0.000 0.638 177 A CB -1.465 17.684 19.000 0.249 0.000 0.831 177 A HN 0.692 nan 8.150 nan 0.000 0.450 178 W N 0.684 121.919 121.300 -0.108 0.000 2.342 178 W HA -0.173 4.488 4.660 0.003 0.000 0.297 178 W C 2.020 178.507 176.519 -0.055 0.000 1.213 178 W CA 2.158 59.371 57.345 -0.219 0.000 1.251 178 W CB -0.214 29.280 29.460 0.057 0.000 1.136 178 W HN 0.395 nan 8.180 nan 0.000 0.526 179 K N -0.486 119.942 120.400 0.046 0.000 2.097 179 K HA -0.251 4.067 4.320 -0.005 0.000 0.205 179 K C 2.191 178.782 176.600 -0.014 0.000 1.050 179 K CA 1.527 57.813 56.287 -0.003 0.000 0.938 179 K CB -0.851 31.713 32.500 0.107 0.000 0.718 179 K HN 0.225 nan 8.250 nan 0.000 0.442 180 Y N 0.273 120.491 120.300 -0.136 0.000 2.163 180 Y HA -0.226 4.323 4.550 -0.002 0.000 0.288 180 Y C 1.974 177.758 175.900 -0.194 0.000 1.136 180 Y CA 0.865 58.891 58.100 -0.124 0.000 1.147 180 Y CB 0.042 38.459 38.460 -0.071 0.000 0.987 180 Y HN 0.134 nan 8.280 nan 0.000 0.509 181 A N -0.461 122.179 122.820 -0.300 0.000 2.178 181 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 181 A C 1.752 179.023 177.584 -0.523 0.000 1.157 181 A CA 1.580 53.333 52.037 -0.473 0.000 0.689 181 A CB -0.375 18.308 19.000 -0.529 0.000 0.787 181 A HN 0.531 nan 8.150 nan 0.000 0.465 182 Q N -1.073 118.430 119.800 -0.495 0.000 2.396 182 Q HA 0.194 4.531 4.340 -0.005 0.000 0.220 182 Q C 1.282 177.159 176.000 -0.205 0.000 0.900 182 Q CA 0.358 55.905 55.803 -0.427 0.000 0.925 182 Q CB 0.087 28.512 28.738 -0.521 0.000 1.065 182 Q HN 0.800 nan 8.270 nan 0.000 0.535 191 R N 0.235 120.724 120.500 -0.019 0.000 2.795 191 R HA 0.877 5.214 4.340 -0.005 0.000 0.275 191 R C -0.532 175.793 176.300 0.043 0.000 0.981 191 R CA -0.263 55.881 56.100 0.073 0.000 0.917 191 R CB 2.377 32.738 30.300 0.102 0.000 1.202 191 R HN 0.735 nan 8.270 nan 0.000 0.469 192 V N 0.996 120.993 119.914 0.138 0.000 3.182 192 V HA 0.702 4.820 4.120 -0.005 0.000 0.308 192 V C -1.148 175.057 176.094 0.185 0.000 1.240 192 V CA -0.991 61.367 62.300 0.097 0.000 1.063 192 V CB 1.936 33.752 31.823 -0.011 0.000 1.076 192 V HN 0.881 nan 8.190 nan 0.000 0.446 193 I N 1.036 121.633 120.570 0.047 0.000 2.545 193 I HA 0.763 4.931 4.170 -0.005 0.000 0.292 193 I C -1.423 174.642 176.117 -0.087 0.000 1.040 193 I CA -0.941 60.283 61.300 -0.128 0.000 1.068 193 I CB 2.079 39.911 38.000 -0.279 0.000 1.251 193 I HN 0.617 nan 8.210 nan 0.000 0.424 194 V N 6.755 126.612 119.914 -0.095 0.000 2.376 194 V HA 0.428 4.545 4.120 -0.005 0.000 0.287 194 V C -0.478 175.579 176.094 -0.063 0.000 1.015 194 V CA -0.524 61.752 62.300 -0.040 0.000 0.834 194 V CB 1.422 33.267 31.823 0.037 0.000 1.001 194 V HN 0.708 nan 8.190 nan 0.000 0.428 195 E N 2.615 122.777 120.200 -0.063 0.000 2.191 195 E HA 0.568 4.915 4.350 -0.005 0.000 0.274 195 E C 0.376 176.936 176.600 -0.067 0.000 0.948 195 E CA -0.656 55.726 56.400 -0.029 0.000 0.802 195 E CB 2.057 31.750 29.700 -0.011 0.000 1.137 195 E HN 0.812 nan 8.360 nan 0.000 0.397 196 G N 2.018 110.803 108.800 -0.024 0.000 2.519 196 G HA2 0.197 4.154 3.960 -0.005 0.000 0.306 196 G HA3 0.197 4.154 3.960 -0.005 0.000 0.306 196 G C 0.251 175.128 174.900 -0.038 0.000 0.965 196 G CA -0.437 44.639 45.100 -0.041 0.000 1.291 196 G HN 0.335 nan 8.290 nan 0.000 0.450 197 V N 2.382 122.242 119.914 -0.091 0.000 2.839 197 V HA -0.155 3.962 4.120 -0.005 0.000 0.296 197 V C 0.858 176.918 176.094 -0.057 0.000 1.239 197 V CA 0.481 62.737 62.300 -0.073 0.000 1.349 197 V CB 0.191 31.977 31.823 -0.061 0.000 0.852 197 V HN 0.407 nan 8.190 nan 0.000 0.504 198 V N 6.053 125.905 119.914 -0.103 0.000 2.532 198 V HA 0.381 4.498 4.120 -0.005 0.000 0.295 198 V C 0.309 176.277 176.094 -0.210 0.000 1.041 198 V CA -0.802 61.435 62.300 -0.104 0.000 0.926 198 V CB 1.849 33.615 31.823 -0.095 0.000 0.992 198 V HN 0.996 nan 8.190 nan 0.000 0.457 199 K N 4.906 125.207 120.400 -0.166 0.000 2.360 199 K HA 0.442 4.759 4.320 -0.005 0.000 0.235 199 K C -0.647 175.819 176.600 -0.223 0.000 1.077 199 K CA -0.368 55.750 56.287 -0.281 0.000 1.035 199 K CB 0.270 32.664 32.500 -0.178 0.000 1.623 199 K HN 0.509 nan 8.250 nan 0.000 0.462 200 F N -0.150 119.717 119.950 -0.138 0.000 2.378 200 F HA 0.403 4.927 4.527 -0.005 0.000 0.325 200 F C 0.578 176.314 175.800 -0.105 0.000 1.097 200 F CA -0.959 56.965 58.000 -0.126 0.000 1.079 200 F CB 0.721 39.656 39.000 -0.109 0.000 1.240 200 F HN 0.130 nan 8.300 nan 0.000 0.519 201 D N 1.063 121.526 120.400 0.105 0.000 2.149 201 D HA 0.021 4.659 4.640 -0.005 0.000 0.201 201 D C -0.069 176.464 176.300 0.388 0.000 0.972 201 D CA 1.828 55.889 54.000 0.101 0.000 0.835 201 D CB -0.078 40.700 40.800 -0.038 0.000 0.966 201 D HN 0.503 nan 8.370 nan 0.000 0.476 202 F N -1.735 118.505 119.950 0.482 0.000 2.773 202 F HA 0.484 5.008 4.527 -0.005 0.000 0.314 202 F C -0.864 174.887 175.800 -0.081 0.000 1.160 202 F CA -1.289 56.909 58.000 0.331 0.000 0.920 202 F CB 1.342 40.474 39.000 0.221 0.000 1.323 202 F HN -0.437 nan 8.300 nan 0.000 0.457 203 E N 1.748 121.916 120.200 -0.055 0.000 2.191 203 E HA 0.731 5.079 4.350 -0.005 0.000 0.274 203 E C -1.101 175.308 176.600 -0.318 0.000 0.948 203 E CA -0.961 55.206 56.400 -0.389 0.000 0.802 203 E CB 2.690 32.086 29.700 -0.507 0.000 1.137 203 E HN 0.683 nan 8.360 nan 0.000 0.397 204 I N -1.503 118.911 120.570 -0.259 0.000 3.074 204 I HA 0.570 4.737 4.170 -0.005 0.000 0.310 204 I C -0.831 175.206 176.117 -0.133 0.000 1.153 204 I CA -0.754 60.444 61.300 -0.169 0.000 0.993 204 I CB 2.582 40.550 38.000 -0.054 0.000 1.237 204 I HN 0.168 nan 8.210 nan 0.000 0.443 205 T N 4.399 118.876 114.554 -0.129 0.000 2.815 205 T HA 0.499 4.846 4.350 -0.005 0.000 0.289 205 T C -0.787 173.808 174.700 -0.174 0.000 1.000 205 T CA -0.213 61.741 62.100 -0.243 0.000 0.958 205 T CB 1.280 69.880 68.868 -0.446 0.000 0.944 205 T HN 0.481 nan 8.240 nan 0.000 0.442 206 L N 5.296 126.439 121.223 -0.134 0.000 2.272 206 L HA 0.485 4.822 4.340 -0.005 0.000 0.284 206 L C -0.666 176.209 176.870 0.007 0.000 1.045 206 L CA -0.587 54.227 54.840 -0.045 0.000 0.842 206 L CB 0.072 42.117 42.059 -0.023 0.000 1.224 206 L HN 0.611 nan 8.230 nan 0.000 0.430 207 L N 5.258 126.480 121.223 -0.002 0.000 2.407 207 L HA 0.280 4.617 4.340 -0.005 0.000 0.282 207 L C 0.100 177.030 176.870 0.099 0.000 1.110 207 L CA 0.157 55.004 54.840 0.010 0.000 0.863 207 L CB -0.123 41.900 42.059 -0.060 0.000 1.207 207 L HN 0.566 nan 8.230 nan 0.000 0.454 208 T N 2.748 117.385 114.554 0.138 0.000 2.772 208 T HA 0.319 4.666 4.350 -0.005 0.000 0.288 208 T C -0.297 174.475 174.700 0.120 0.000 0.994 208 T CA -0.374 61.785 62.100 0.098 0.000 0.951 208 T CB 2.099 71.048 68.868 0.136 0.000 0.933 208 T HN 0.236 nan 8.240 nan 0.000 0.447 209 V N 3.711 123.633 119.914 0.014 0.000 2.394 209 V HA 0.628 4.745 4.120 -0.005 0.000 0.282 209 V C -0.050 176.060 176.094 0.026 0.000 1.031 209 V CA -0.333 62.020 62.300 0.087 0.000 0.881 209 V CB 1.630 33.472 31.823 0.032 0.000 0.982 209 V HN 0.874 nan 8.190 nan 0.000 0.451 210 S N 5.702 121.501 115.700 0.164 0.000 2.422 210 S HA 0.857 5.324 4.470 -0.005 0.000 0.308 210 S C -0.139 174.504 174.600 0.071 0.000 1.097 210 S CA 0.264 58.536 58.200 0.120 0.000 1.099 210 S CB 0.708 64.043 63.200 0.223 0.000 0.976 210 S HN 1.362 nan 8.310 nan 0.000 0.471 211 A N 3.749 126.458 122.820 -0.185 0.000 2.525 211 A HA 0.679 4.997 4.320 -0.005 0.000 0.291 211 A C 0.924 178.025 177.584 -0.805 0.000 1.268 211 A CA -0.320 51.309 52.037 -0.680 0.000 0.712 211 A CB 0.231 19.009 19.000 -0.370 0.000 1.320 211 A HN 0.959 nan 8.150 nan 0.000 0.456 212 V N 0.775 120.169 119.914 -0.867 0.000 2.380 212 V HA -0.158 3.959 4.120 -0.005 0.000 0.251 212 V C 1.361 177.371 176.094 -0.139 0.000 1.063 212 V CA 3.060 65.125 62.300 -0.392 0.000 1.055 212 V CB -0.649 31.042 31.823 -0.220 0.000 0.657 212 V HN 0.922 nan 8.190 nan 0.000 0.455 213 D N -1.522 118.806 120.400 -0.121 0.000 2.395 213 D HA 0.365 5.002 4.640 -0.005 0.000 0.226 213 D C 0.788 177.093 176.300 0.009 0.000 1.146 213 D CA 0.827 54.815 54.000 -0.019 0.000 0.830 213 D CB 0.083 40.890 40.800 0.012 0.000 0.958 213 D HN 0.701 nan 8.370 nan 0.000 0.501 214 G N -0.697 108.072 108.800 -0.051 0.000 2.548 214 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.208 214 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.208 214 G C -1.053 173.760 174.900 -0.145 0.000 1.308 214 G CA -0.363 44.680 45.100 -0.096 0.000 0.924 214 G HN 0.281 nan 8.290 nan 0.000 0.540 215 V N 1.377 121.119 119.914 -0.287 0.000 2.394 215 V HA 0.675 4.792 4.120 -0.005 0.000 0.282 215 V C 0.054 175.705 176.094 -0.738 0.000 1.031 215 V CA -0.248 61.807 62.300 -0.409 0.000 0.881 215 V CB 1.272 32.855 31.823 -0.400 0.000 0.982 215 V HN 0.807 nan 8.190 nan 0.000 0.451 216 H N 3.581 122.328 119.070 -0.537 0.000 2.637 216 H HA 0.658 5.211 4.556 -0.005 0.000 0.363 216 H C -1.128 173.811 175.328 -0.647 0.000 1.131 216 H CA -0.343 55.399 56.048 -0.509 0.000 1.183 216 H CB 1.825 31.449 29.762 -0.231 0.000 1.637 216 H HN 0.519 nan 8.280 nan 0.000 0.531 217 F N 0.582 120.573 119.950 0.068 0.000 2.492 217 F HA 0.446 4.970 4.527 -0.006 0.000 0.327 217 F C 0.026 175.831 175.800 0.008 0.000 1.079 217 F CA -0.768 57.245 58.000 0.021 0.000 0.967 217 F CB 1.206 40.203 39.000 -0.005 0.000 1.169 217 F HN 0.373 nan 8.300 nan 0.000 0.472 218 C N 1.679 121.088 119.300 0.181 0.000 2.382 218 C HA 0.718 5.175 4.460 -0.005 0.000 0.363 218 C C 0.648 175.680 174.990 0.070 0.000 1.213 218 C CA -0.921 58.139 59.018 0.071 0.000 2.363 218 C CB 0.723 28.464 27.740 0.002 0.000 2.397 218 C HN 0.919 nan 8.230 nan 0.000 0.573 219 A N 4.058 126.893 122.820 0.025 0.000 2.531 219 A HA 0.365 4.682 4.320 -0.005 0.000 0.236 219 A C -1.988 175.591 177.584 -0.009 0.000 1.062 219 A CA -0.399 51.645 52.037 0.011 0.000 0.760 219 A CB -0.551 18.451 19.000 0.003 0.000 0.995 219 A HN 0.750 nan 8.150 nan 0.000 0.501 220 P HA 0.116 nan 4.420 nan 0.000 0.265 220 P C -0.647 176.611 177.300 -0.070 0.000 1.193 220 P CA 0.185 63.261 63.100 -0.041 0.000 0.765 220 P CB 0.499 32.187 31.700 -0.021 0.000 0.823 221 V N 4.069 123.911 119.914 -0.121 0.000 2.328 221 V HA 0.464 4.581 4.120 -0.005 0.000 0.278 221 V C 1.085 176.975 176.094 -0.341 0.000 1.021 221 V CA -0.140 62.033 62.300 -0.211 0.000 0.838 221 V CB 1.061 32.763 31.823 -0.202 0.000 0.999 221 V HN 0.757 nan 8.190 nan 0.000 0.447 222 G N 3.604 111.993 108.800 -0.687 0.000 2.477 222 G HA2 0.712 4.669 3.960 -0.005 0.000 0.304 222 G HA3 0.712 4.669 3.960 -0.005 0.000 0.304 222 G C -0.821 173.073 174.900 -1.677 0.000 1.175 222 G CA -0.295 44.222 45.100 -0.972 0.000 0.907 222 G HN 1.046 nan 8.290 nan 0.000 0.509 223 H N -2.186 116.169 119.070 -1.191 0.000 3.003 223 H HA 0.663 5.217 4.556 -0.004 0.000 0.327 223 H C -0.968 174.339 175.328 -0.035 0.000 1.353 223 H CA -1.103 54.428 56.048 -0.863 0.000 1.142 223 H CB 1.396 30.950 29.762 -0.346 0.000 1.864 223 H HN 0.574 nan 8.280 nan 0.000 0.529 224 R N 1.828 122.594 120.500 0.443 0.000 2.343 224 R HA 0.306 4.643 4.340 -0.005 0.000 0.320 224 R C -1.104 175.448 176.300 0.420 0.000 0.956 224 R CA -0.762 55.623 56.100 0.475 0.000 0.836 224 R CB 1.072 31.671 30.300 0.497 0.000 1.151 224 R HN 0.679 nan 8.270 nan 0.000 0.450 225 Q N 2.432 122.457 119.800 0.375 0.000 2.257 225 Q HA 0.311 4.649 4.340 -0.005 0.000 0.262 225 Q C -0.978 175.148 176.000 0.209 0.000 0.997 225 Q CA -0.455 55.527 55.803 0.299 0.000 0.873 225 Q CB 2.533 31.455 28.738 0.308 0.000 1.312 225 Q HN 0.640 nan 8.270 nan 0.000 0.450 226 E N 1.324 121.616 120.200 0.154 0.000 2.397 226 E HA 0.067 4.415 4.350 -0.005 0.000 0.293 226 E C -1.294 175.360 176.600 0.090 0.000 0.930 226 E CA -0.232 56.235 56.400 0.111 0.000 0.793 226 E CB 0.910 30.665 29.700 0.091 0.000 1.259 226 E HN 0.565 nan 8.360 nan 0.000 0.406 227 D N 3.296 123.746 120.400 0.083 0.000 2.751 227 D HA -0.202 4.435 4.640 -0.005 0.000 0.233 227 D C 0.608 176.959 176.300 0.084 0.000 1.149 227 D CA 2.419 56.465 54.000 0.076 0.000 0.682 227 D CB -1.240 39.593 40.800 0.056 0.000 1.068 227 D HN 1.017 nan 8.370 nan 0.000 0.429 228 G N -0.183 108.678 108.800 0.102 0.000 2.179 228 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.257 228 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.257 228 G C -0.189 174.766 174.900 0.091 0.000 1.010 228 G CA 0.474 45.635 45.100 0.102 0.000 0.736 228 G HN 0.570 nan 8.290 nan 0.000 0.513 229 D N -0.754 119.703 120.400 0.094 0.000 2.646 229 D HA 0.420 5.057 4.640 -0.005 0.000 0.245 229 D C 0.195 176.564 176.300 0.115 0.000 1.099 229 D CA -0.570 53.477 54.000 0.080 0.000 0.849 229 D CB 1.426 42.244 40.800 0.030 0.000 1.448 229 D HN 0.277 nan 8.370 nan 0.000 0.489 230 Y N 1.887 122.213 120.300 0.044 0.000 2.411 230 Y HA 0.218 4.764 4.550 -0.006 0.000 0.333 230 Y C 0.583 176.539 175.900 0.093 0.000 1.186 230 Y CA 0.006 58.144 58.100 0.063 0.000 1.381 230 Y CB 0.789 39.230 38.460 -0.032 0.000 1.273 230 Y HN 0.184 nan 8.280 nan 0.000 0.546 231 R N 2.494 122.974 120.500 -0.034 0.000 2.167 231 R HA 0.270 4.607 4.340 -0.005 0.000 0.195 231 R C -0.514 175.738 176.300 -0.080 0.000 1.027 231 R CA 0.348 56.376 56.100 -0.120 0.000 1.114 231 R CB -0.236 30.097 30.300 0.055 0.000 1.075 231 R HN 0.853 nan 8.270 nan 0.000 0.538 232 E N -0.365 120.001 120.200 0.277 0.000 2.393 232 E HA 0.493 4.841 4.350 -0.005 0.000 0.273 232 E C -1.129 175.853 176.600 0.637 0.000 0.918 232 E CA -0.644 56.042 56.400 0.477 0.000 0.773 232 E CB 2.389 32.386 29.700 0.496 0.000 1.275 232 E HN 0.078 nan 8.360 nan 0.000 0.451 233 S N 0.043 116.051 115.700 0.513 0.000 2.564 233 S HA 0.868 5.335 4.470 -0.005 0.000 0.274 233 S C -1.668 173.047 174.600 0.191 0.000 1.124 233 S CA -1.067 57.140 58.200 0.011 0.000 0.869 233 S CB 0.877 63.973 63.200 -0.174 0.000 1.105 233 S HN 0.662 nan 8.310 nan 0.000 0.472 234 W N 0.081 121.441 121.300 0.100 0.000 3.074 234 W HA 0.806 5.464 4.660 -0.003 0.000 0.332 234 W C -1.423 175.112 176.519 0.027 0.000 1.253 234 W CA -0.759 56.622 57.345 0.061 0.000 1.180 234 W CB 1.070 30.557 29.460 0.045 0.000 1.445 234 W HN 0.900 nan 8.180 nan 0.000 0.573 235 Q N 1.933 121.874 119.800 0.236 0.000 2.320 235 Q HA 0.445 4.782 4.340 -0.005 0.000 0.272 235 Q C -2.891 173.188 176.000 0.132 0.000 1.023 235 Q CA -1.952 53.924 55.803 0.122 0.000 0.855 235 Q CB 3.684 32.443 28.738 0.036 0.000 1.367 235 Q HN 0.251 nan 8.270 nan 0.000 0.406 236 P HA 0.138 nan 4.420 nan 0.000 0.290 236 P C -1.394 175.972 177.300 0.111 0.000 1.275 236 P CA -0.537 62.607 63.100 0.072 0.000 0.841 236 P CB 1.176 32.900 31.700 0.040 0.000 1.042 237 Q N 1.640 121.486 119.800 0.078 0.000 2.304 237 Q HA 0.064 4.401 4.340 -0.005 0.000 0.260 237 Q C -0.070 175.915 176.000 -0.025 0.000 0.965 237 Q CA 0.243 56.088 55.803 0.069 0.000 0.898 237 Q CB 0.282 29.007 28.738 -0.022 0.000 1.196 237 Q HN 0.294 nan 8.270 nan 0.000 0.402 238 Q N 4.351 124.101 119.800 -0.084 0.000 2.244 238 Q HA 0.155 4.492 4.340 -0.005 0.000 0.278 238 Q C -0.954 175.022 176.000 -0.040 0.000 1.093 238 Q CA 0.689 56.452 55.803 -0.067 0.000 0.916 238 Q CB 0.297 28.982 28.738 -0.087 0.000 1.159 238 Q HN 0.721 nan 8.270 nan 0.000 0.384 239 M N 1.632 121.270 119.600 0.063 0.000 2.531 239 M HA 0.241 4.718 4.480 -0.005 0.000 0.286 239 M C -0.289 176.076 176.300 0.108 0.000 1.232 239 M CA -0.865 54.535 55.300 0.166 0.000 0.877 239 M CB 2.390 35.083 32.600 0.154 0.000 1.726 239 M HN 0.628 nan 8.290 nan 0.000 0.463 240 S N 0.749 116.519 115.700 0.117 0.000 2.572 240 S HA 0.248 4.715 4.470 -0.005 0.000 0.279 240 S C -2.185 172.438 174.600 0.039 0.000 1.341 240 S CA -0.835 57.406 58.200 0.068 0.000 1.043 240 S CB 0.340 63.576 63.200 0.060 0.000 0.887 240 S HN 0.449 nan 8.310 nan 0.000 0.516 241 P HA -0.098 nan 4.420 nan 0.000 0.218 241 P C 1.517 178.816 177.300 -0.002 0.000 1.148 241 P CA 0.469 63.574 63.100 0.008 0.000 0.822 241 P CB -0.017 31.688 31.700 0.008 0.000 0.784 242 L N -0.311 120.916 121.223 0.006 0.000 2.072 242 L HA 0.041 4.378 4.340 -0.005 0.000 0.205 242 L C 2.261 179.127 176.870 -0.007 0.000 1.079 242 L CA 1.880 56.719 54.840 -0.001 0.000 0.752 242 L CB -1.642 40.420 42.059 0.006 0.000 0.906 242 L HN -0.122 nan 8.230 nan 0.000 0.436 243 A N -0.390 122.435 122.820 0.009 0.000 1.883 243 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 243 A C 2.266 179.839 177.584 -0.017 0.000 1.186 243 A CA 2.114 54.155 52.037 0.008 0.000 0.624 243 A CB -1.120 17.907 19.000 0.046 0.000 0.822 243 A HN 0.488 nan 8.150 nan 0.000 0.444 244 L N -0.001 121.211 121.223 -0.019 0.000 2.046 244 L HA -0.158 4.180 4.340 -0.005 0.000 0.208 244 L C 2.209 179.004 176.870 -0.126 0.000 1.077 244 L CA 2.432 57.232 54.840 -0.067 0.000 0.747 244 L CB -0.748 41.278 42.059 -0.055 0.000 0.896 244 L HN 0.538 nan 8.230 nan 0.000 0.432 245 E N -0.737 119.409 120.200 -0.091 0.000 2.070 245 E HA -0.277 4.070 4.350 -0.005 0.000 0.197 245 E C 2.300 178.834 176.600 -0.110 0.000 1.004 245 E CA 1.592 57.932 56.400 -0.100 0.000 0.805 245 E CB -0.082 29.586 29.700 -0.054 0.000 0.744 245 E HN 0.491 nan 8.360 nan 0.000 0.451 246 R N 0.099 120.553 120.500 -0.078 0.000 2.081 246 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 246 R C 2.376 178.623 176.300 -0.089 0.000 1.131 246 R CA 1.113 57.174 56.100 -0.065 0.000 0.960 246 R CB -0.294 29.984 30.300 -0.036 0.000 0.856 246 R HN 0.104 nan 8.270 nan 0.000 0.436 247 A N 1.078 123.832 122.820 -0.110 0.000 1.902 247 A HA -0.237 4.081 4.320 -0.005 0.000 0.217 247 A C 2.049 179.503 177.584 -0.216 0.000 1.181 247 A CA 1.352 53.311 52.037 -0.129 0.000 0.623 247 A CB -0.413 18.509 19.000 -0.130 0.000 0.818 247 A HN 0.333 nan 8.150 nan 0.000 0.443 248 Q N -0.752 118.823 119.800 -0.375 0.000 2.119 248 Q HA -0.175 4.163 4.340 -0.005 0.000 0.201 248 Q C 2.016 177.871 176.000 -0.242 0.000 0.972 248 Q CA 1.524 56.921 55.803 -0.676 0.000 0.847 248 Q CB -0.129 28.012 28.738 -0.995 0.000 0.903 248 Q HN 0.768 nan 8.270 nan 0.000 0.433 249 E N 0.369 120.484 120.200 -0.141 0.000 2.077 249 E HA -0.176 4.172 4.350 -0.005 0.000 0.193 249 E C 1.928 178.503 176.600 -0.043 0.000 0.989 249 E CA 0.852 57.220 56.400 -0.053 0.000 0.800 249 E CB -0.014 29.656 29.700 -0.051 0.000 0.746 249 E HN 0.353 nan 8.360 nan 0.000 0.452 250 I N 0.898 121.435 120.570 -0.056 0.000 2.179 250 I HA -0.270 3.898 4.170 -0.005 0.000 0.242 250 I C 2.539 178.625 176.117 -0.051 0.000 1.088 250 I CA 0.940 62.206 61.300 -0.056 0.000 1.357 250 I CB -0.276 37.712 38.000 -0.021 0.000 1.051 250 I HN 0.088 nan 8.210 nan 0.000 0.409 251 A N 0.763 123.585 122.820 0.003 0.000 1.908 251 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 251 A C 2.413 180.032 177.584 0.058 0.000 1.181 251 A CA 2.039 54.118 52.037 0.070 0.000 0.627 251 A CB -0.713 18.393 19.000 0.176 0.000 0.818 251 A HN 0.379 nan 8.150 nan 0.000 0.445 252 R N -0.061 120.521 120.500 0.136 0.000 2.083 252 R HA -0.167 4.170 4.340 -0.005 0.000 0.237 252 R C 2.148 178.413 176.300 -0.058 0.000 1.137 252 R CA 1.967 58.102 56.100 0.058 0.000 0.951 252 R CB -0.284 30.091 30.300 0.126 0.000 0.851 252 R HN 0.526 nan 8.270 nan 0.000 0.434 253 K N -0.160 120.203 120.400 -0.062 0.000 2.032 253 K HA -0.130 4.187 4.320 -0.005 0.000 0.209 253 K C 2.089 178.600 176.600 -0.147 0.000 1.048 253 K CA 1.734 57.961 56.287 -0.100 0.000 0.927 253 K CB -0.204 32.233 32.500 -0.106 0.000 0.712 253 K HN 0.061 nan 8.250 nan 0.000 0.441 254 V N 1.435 121.236 119.914 -0.188 0.000 2.261 254 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 254 V C 2.425 178.377 176.094 -0.236 0.000 1.047 254 V CA 2.001 64.163 62.300 -0.231 0.000 1.015 254 V CB -0.460 31.207 31.823 -0.260 0.000 0.642 254 V HN 0.314 nan 8.190 nan 0.000 0.446 255 V N -1.011 118.709 119.914 -0.322 0.000 2.407 255 V HA -0.224 3.894 4.120 -0.005 0.000 0.248 255 V C 2.141 177.985 176.094 -0.415 0.000 1.055 255 V CA 2.090 64.003 62.300 -0.645 0.000 1.049 255 V CB -0.644 30.558 31.823 -1.034 0.000 0.662 255 V HN 0.477 nan 8.190 nan 0.000 0.455 256 L N 0.327 121.404 121.223 -0.244 0.000 2.093 256 L HA 0.005 4.343 4.340 -0.005 0.000 0.208 256 L C 3.017 179.822 176.870 -0.108 0.000 1.085 256 L CA 1.484 56.238 54.840 -0.143 0.000 0.755 256 L CB -0.849 41.150 42.059 -0.099 0.000 0.904 256 L HN 0.479 nan 8.230 nan 0.000 0.435 257 A N 0.128 122.876 122.820 -0.120 0.000 1.930 257 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 257 A C 2.181 179.732 177.584 -0.055 0.000 1.175 257 A CA 1.260 53.246 52.037 -0.085 0.000 0.627 257 A CB -0.481 18.460 19.000 -0.098 0.000 0.815 257 A HN 0.361 nan 8.150 nan 0.000 0.443 258 L N -1.178 120.011 121.223 -0.057 0.000 2.131 258 L HA 0.234 4.571 4.340 -0.005 0.000 0.206 258 L C 1.416 178.325 176.870 0.065 0.000 1.087 258 L CA 0.594 55.454 54.840 0.034 0.000 0.767 258 L CB -0.944 41.198 42.059 0.139 0.000 0.917 258 L HN 0.613 nan 8.230 nan 0.000 0.441 259 G N -0.806 108.015 108.800 0.035 0.000 2.787 259 G HA2 0.264 4.222 3.960 -0.005 0.000 0.685 259 G HA3 0.264 4.222 3.960 -0.005 0.000 0.685 259 G C 0.080 175.077 174.900 0.162 0.000 1.437 259 G CA -0.470 44.665 45.100 0.058 0.000 0.872 259 G HN 0.845 nan 8.290 nan 0.000 0.566 260 G N -0.902 107.947 108.800 0.081 0.000 2.690 260 G HA2 0.326 4.283 3.960 -0.005 0.000 0.686 260 G HA3 0.326 4.283 3.960 -0.005 0.000 0.686 260 G C -0.487 174.575 174.900 0.269 0.000 1.277 260 G CA 0.100 45.232 45.100 0.054 0.000 0.799 260 G HN 1.840 nan 8.290 nan 0.000 0.613 261 Y N 0.604 121.020 120.300 0.193 0.000 2.304 261 Y HA 0.650 5.197 4.550 -0.004 0.000 0.328 261 Y C 1.240 177.262 175.900 0.204 0.000 1.123 261 Y CA -0.100 58.120 58.100 0.200 0.000 1.218 261 Y CB 1.306 39.849 38.460 0.139 0.000 1.207 261 Y HN 1.679 nan 8.280 nan 0.000 0.495 262 G N 1.432 110.492 108.800 0.434 0.000 2.320 262 G HA2 0.287 4.244 3.960 -0.005 0.000 0.297 262 G HA3 0.287 4.244 3.960 -0.005 0.000 0.297 262 G C -2.383 172.729 174.900 0.354 0.000 1.344 262 G CA -1.180 44.090 45.100 0.285 0.000 0.851 262 G HN 0.623 nan 8.290 nan 0.000 0.567 263 L N 0.148 121.610 121.223 0.398 0.000 2.275 263 L HA 0.839 5.176 4.340 -0.005 0.000 0.288 263 L C -1.106 175.715 176.870 -0.080 0.000 1.046 263 L CA -0.760 54.188 54.840 0.180 0.000 0.805 263 L CB 0.454 42.547 42.059 0.057 0.000 1.193 263 L HN 0.373 nan 8.230 nan 0.000 0.426 264 F N 2.593 122.557 119.950 0.022 0.000 2.480 264 F HA 0.596 5.120 4.527 -0.006 0.000 0.329 264 F C 0.868 176.653 175.800 -0.025 0.000 1.091 264 F CA -0.786 57.221 58.000 0.013 0.000 0.972 264 F CB 1.939 40.965 39.000 0.043 0.000 1.150 264 F HN 0.476 nan 8.300 nan 0.000 0.467 265 G N 2.206 111.083 108.800 0.128 0.000 2.655 265 G HA2 0.498 4.455 3.960 -0.005 0.000 0.334 265 G HA3 0.498 4.455 3.960 -0.005 0.000 0.334 265 G C -1.214 173.660 174.900 -0.043 0.000 1.099 265 G CA -0.438 44.642 45.100 -0.034 0.000 1.075 265 G HN 0.446 nan 8.290 nan 0.000 0.463 266 V N 2.959 122.860 119.914 -0.021 0.000 2.385 266 V HA 0.183 4.300 4.120 -0.005 0.000 0.269 266 V C 0.289 176.290 176.094 -0.156 0.000 1.043 266 V CA -0.479 61.827 62.300 0.009 0.000 0.906 266 V CB 0.927 32.809 31.823 0.098 0.000 0.995 266 V HN 0.686 nan 8.190 nan 0.000 0.467 267 E N 5.707 125.751 120.200 -0.260 0.000 2.130 267 E HA 0.602 4.949 4.350 -0.005 0.000 0.284 267 E C -0.944 175.312 176.600 -0.575 0.000 1.018 267 E CA -0.222 55.935 56.400 -0.405 0.000 0.817 267 E CB 1.189 30.651 29.700 -0.398 0.000 1.078 267 E HN 0.529 nan 8.360 nan 0.000 0.396 268 L N 2.553 123.445 121.223 -0.553 0.000 2.376 268 L HA 0.580 4.917 4.340 -0.005 0.000 0.258 268 L C -0.908 175.525 176.870 -0.728 0.000 1.013 268 L CA -1.081 53.403 54.840 -0.593 0.000 0.822 268 L CB 1.201 43.104 42.059 -0.260 0.000 1.388 268 L HN 0.382 nan 8.230 nan 0.000 0.413 269 F N 0.349 120.138 119.950 -0.269 0.000 2.508 269 F HA 0.691 5.215 4.527 -0.006 0.000 0.325 269 F C -0.149 175.492 175.800 -0.265 0.000 1.090 269 F CA -1.073 56.688 58.000 -0.399 0.000 0.945 269 F CB 1.912 40.716 39.000 -0.326 0.000 1.156 269 F HN -0.099 nan 8.300 nan 0.000 0.463 270 V N 1.833 121.629 119.914 -0.197 0.000 2.487 270 V HA 0.461 4.578 4.120 -0.005 0.000 0.298 270 V C -0.941 174.961 176.094 -0.321 0.000 1.028 270 V CA -0.759 61.339 62.300 -0.337 0.000 0.860 270 V CB 1.584 32.962 31.823 -0.742 0.000 0.991 270 V HN 0.917 nan 8.190 nan 0.000 0.427 271 C N 4.405 123.624 119.300 -0.135 0.000 2.344 271 C HA 0.829 5.286 4.460 -0.005 0.000 0.326 271 C C 1.189 176.150 174.990 -0.049 0.000 1.201 271 C CA -0.129 58.848 59.018 -0.068 0.000 1.410 271 C CB -0.033 27.713 27.740 0.010 0.000 2.070 271 C HN 1.395 nan 8.230 nan 0.000 0.445 272 G N 3.895 112.674 108.800 -0.036 0.000 2.582 272 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.288 272 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.288 272 G C 0.173 175.075 174.900 0.004 0.000 1.247 272 G CA 0.784 45.887 45.100 0.006 0.000 0.972 272 G HN 0.628 nan 8.290 nan 0.000 0.557 273 D N 2.194 122.602 120.400 0.013 0.000 2.319 273 D HA 0.213 4.850 4.640 -0.005 0.000 0.230 273 D C 0.584 176.885 176.300 0.003 0.000 1.094 273 D CA 0.566 54.574 54.000 0.014 0.000 0.856 273 D CB 0.175 40.986 40.800 0.017 0.000 0.915 273 D HN 0.415 nan 8.370 nan 0.000 0.517 274 E N 0.584 120.782 120.200 -0.003 0.000 2.197 274 E HA 0.327 4.674 4.350 -0.005 0.000 0.281 274 E C -0.164 176.434 176.600 -0.003 0.000 0.995 274 E CA -0.630 55.771 56.400 0.003 0.000 0.808 274 E CB 2.570 32.279 29.700 0.016 0.000 1.093 274 E HN -0.174 nan 8.360 nan 0.000 0.394 275 V N 4.147 124.065 119.914 0.007 0.000 2.495 275 V HA 0.441 4.558 4.120 -0.005 0.000 0.298 275 V C -0.019 176.103 176.094 0.046 0.000 1.031 275 V CA -0.769 61.535 62.300 0.006 0.000 0.871 275 V CB 1.321 33.132 31.823 -0.020 0.000 0.988 275 V HN 0.503 nan 8.190 nan 0.000 0.432 276 I N 4.404 125.014 120.570 0.066 0.000 2.433 276 I HA 0.406 4.574 4.170 -0.005 0.000 0.292 276 I C -0.422 175.719 176.117 0.040 0.000 1.001 276 I CA -0.341 61.030 61.300 0.118 0.000 1.119 276 I CB 1.749 39.886 38.000 0.230 0.000 1.289 276 I HN 0.582 nan 8.210 nan 0.000 0.438 277 F N 5.322 125.239 119.950 -0.055 0.000 2.495 277 F HA 0.242 4.765 4.527 -0.007 0.000 0.365 277 F C 1.204 176.921 175.800 -0.137 0.000 1.090 277 F CA 0.662 58.590 58.000 -0.119 0.000 1.235 277 F CB 1.211 40.166 39.000 -0.075 0.000 1.119 277 F HN 0.587 nan 8.300 nan 0.000 0.562 278 S N 3.441 118.397 115.700 -1.240 0.000 2.738 278 S HA 0.252 4.719 4.470 -0.005 0.000 0.216 278 S C -0.210 173.721 174.600 -1.115 0.000 0.968 278 S CA 0.559 58.209 58.200 -0.917 0.000 0.879 278 S CB -0.208 62.493 63.200 -0.832 0.000 0.837 278 S HN 0.846 nan 8.310 nan 0.000 0.622 279 E N -1.003 118.484 120.200 -1.188 0.000 2.415 279 E HA 0.676 5.023 4.350 -0.005 0.000 0.271 279 E C -1.703 174.724 176.600 -0.287 0.000 1.094 279 E CA -1.023 55.022 56.400 -0.593 0.000 0.881 279 E CB 1.619 31.197 29.700 -0.204 0.000 1.581 279 E HN 0.200 nan 8.360 nan 0.000 0.460 280 V N 0.877 120.828 119.914 0.061 0.000 2.924 280 V HA 0.524 4.641 4.120 -0.005 0.000 0.300 280 V C -1.627 174.560 176.094 0.156 0.000 1.227 280 V CA 0.037 62.433 62.300 0.159 0.000 0.954 280 V CB 2.258 34.280 31.823 0.332 0.000 1.055 280 V HN 0.911 nan 8.190 nan 0.000 0.429 281 S N 7.008 122.796 115.700 0.146 0.000 2.457 281 S HA 0.641 5.108 4.470 -0.005 0.000 0.289 281 S C -2.465 172.169 174.600 0.056 0.000 1.163 281 S CA -1.446 56.813 58.200 0.098 0.000 1.078 281 S CB 1.702 64.970 63.200 0.112 0.000 0.987 281 S HN 0.707 nan 8.310 nan 0.000 0.482 282 P HA 0.253 nan 4.420 nan 0.000 0.214 282 P C -0.485 176.569 177.300 -0.409 0.000 1.807 282 P CA -0.220 62.712 63.100 -0.280 0.000 0.921 282 P CB -0.818 30.839 31.700 -0.072 0.000 1.835 283 R N -2.296 117.978 120.500 -0.378 0.000 3.012 283 R HA 0.435 4.772 4.340 -0.005 0.000 0.287 283 R C -3.482 172.595 176.300 -0.371 0.000 0.990 283 R CA -1.954 53.864 56.100 -0.471 0.000 0.839 283 R CB -0.807 29.324 30.300 -0.282 0.000 1.317 283 R HN -0.282 nan 8.270 nan 0.000 0.518 284 P HA -0.031 nan 4.420 nan 0.000 0.266 284 P C -1.032 176.196 177.300 -0.121 0.000 1.193 284 P CA 0.243 63.166 63.100 -0.296 0.000 0.770 284 P CB 0.308 31.808 31.700 -0.333 0.000 0.836 285 H N 2.549 121.487 119.070 -0.221 0.000 2.492 285 H HA 0.084 4.638 4.556 -0.005 0.000 0.345 285 H C 0.751 175.968 175.328 -0.185 0.000 1.136 285 H CA -0.449 55.489 56.048 -0.185 0.000 1.202 285 H CB 1.526 31.163 29.762 -0.209 0.000 1.524 285 H HN 0.404 nan 8.280 nan 0.000 0.506 286 D N 2.109 122.280 120.400 -0.382 0.000 2.158 286 D HA -0.229 4.408 4.640 -0.005 0.000 0.197 286 D C 1.592 177.665 176.300 -0.379 0.000 0.995 286 D CA 2.128 56.005 54.000 -0.205 0.000 0.846 286 D CB -0.788 39.970 40.800 -0.070 0.000 0.941 286 D HN 0.646 nan 8.370 nan 0.000 0.456 287 T N -2.825 111.422 114.554 -0.512 0.000 2.881 287 T HA -0.017 4.330 4.350 -0.005 0.000 0.270 287 T C 2.161 176.625 174.700 -0.392 0.000 1.068 287 T CA 1.211 62.827 62.100 -0.806 0.000 1.131 287 T CB -1.131 67.369 68.868 -0.614 0.000 0.871 287 T HN 0.295 nan 8.240 nan 0.000 0.479 288 G N 0.659 109.338 108.800 -0.203 0.000 2.776 288 G HA2 0.045 4.002 3.960 -0.005 0.000 0.209 288 G HA3 0.045 4.002 3.960 -0.005 0.000 0.209 288 G C 1.427 176.260 174.900 -0.111 0.000 1.145 288 G CA 0.139 45.131 45.100 -0.180 0.000 0.791 288 G HN 0.471 nan 8.290 nan 0.000 0.530 289 M N 0.068 119.676 119.600 0.013 0.000 2.346 289 M HA -0.068 4.409 4.480 -0.005 0.000 0.263 289 M C 2.563 178.961 176.300 0.165 0.000 1.064 289 M CA 0.751 56.178 55.300 0.212 0.000 1.083 289 M CB -0.199 32.580 32.600 0.298 0.000 1.399 289 M HN 0.198 nan 8.290 nan 0.000 0.435 290 V N 0.817 120.783 119.914 0.086 0.000 2.490 290 V HA -0.229 3.888 4.120 -0.005 0.000 0.250 290 V C 2.320 178.461 176.094 0.079 0.000 1.061 290 V CA 2.497 64.856 62.300 0.099 0.000 1.064 290 V CB -0.737 31.132 31.823 0.078 0.000 0.670 290 V HN 0.689 nan 8.190 nan 0.000 0.461 291 T N -2.058 112.512 114.554 0.027 0.000 3.077 291 T HA -0.108 4.239 4.350 -0.005 0.000 0.269 291 T C 1.630 176.373 174.700 0.071 0.000 1.146 291 T CA 1.482 63.586 62.100 0.006 0.000 1.091 291 T CB -0.613 68.204 68.868 -0.084 0.000 0.892 291 T HN 0.513 nan 8.240 nan 0.000 0.533 292 L N -0.616 120.692 121.223 0.142 0.000 2.465 292 L HA 0.365 4.702 4.340 -0.005 0.000 0.224 292 L C 2.249 179.207 176.870 0.147 0.000 1.145 292 L CA 0.837 55.784 54.840 0.179 0.000 0.834 292 L CB -0.161 42.023 42.059 0.209 0.000 0.944 292 L HN 0.352 nan 8.230 nan 0.000 0.451 293 I N -2.135 118.520 120.570 0.141 0.000 4.592 293 I HA -0.054 4.114 4.170 -0.005 0.000 0.329 293 I C 1.966 178.212 176.117 0.214 0.000 1.309 293 I CA 0.380 61.773 61.300 0.156 0.000 1.243 293 I CB 0.544 38.621 38.000 0.128 0.000 1.241 293 I HN 0.133 nan 8.210 nan 0.000 0.434 294 S N -0.493 115.302 115.700 0.159 0.000 2.524 294 S HA 0.257 4.724 4.470 -0.005 0.000 0.216 294 S C 0.631 175.215 174.600 -0.027 0.000 0.987 294 S CA -0.218 58.062 58.200 0.134 0.000 0.909 294 S CB 0.144 63.389 63.200 0.074 0.000 0.781 294 S HN 0.434 nan 8.310 nan 0.000 0.521 295 Q N 0.461 120.210 119.800 -0.084 0.000 2.495 295 Q HA 0.292 4.629 4.340 -0.005 0.000 0.287 295 Q C -0.342 175.506 176.000 -0.253 0.000 1.078 295 Q CA -0.496 55.089 55.803 -0.365 0.000 0.793 295 Q CB 1.540 30.162 28.738 -0.192 0.000 1.459 295 Q HN 0.243 nan 8.270 nan 0.000 0.422 296 D N 0.249 120.430 120.400 -0.365 0.000 2.117 296 D HA -0.083 4.554 4.640 -0.005 0.000 0.198 296 D C 0.326 176.623 176.300 -0.005 0.000 0.982 296 D CA 1.158 55.143 54.000 -0.025 0.000 0.828 296 D CB 0.167 40.954 40.800 -0.021 0.000 0.967 296 D HN 0.271 nan 8.370 nan 0.000 0.464 297 L N 1.596 122.778 121.223 -0.068 0.000 2.280 297 L HA 0.292 4.629 4.340 -0.005 0.000 0.287 297 L C 0.497 177.340 176.870 -0.045 0.000 1.023 297 L CA -0.862 53.951 54.840 -0.045 0.000 0.819 297 L CB 1.827 43.842 42.059 -0.074 0.000 1.212 297 L HN -0.019 nan 8.230 nan 0.000 0.420 298 S N 0.560 116.263 115.700 0.004 0.000 2.600 298 S HA 0.077 4.544 4.470 -0.005 0.000 0.265 298 S C 1.086 175.612 174.600 -0.124 0.000 1.325 298 S CA -0.226 57.971 58.200 -0.005 0.000 1.002 298 S CB 0.913 64.210 63.200 0.162 0.000 0.921 298 S HN 0.805 nan 8.310 nan 0.000 0.554 299 E N 0.586 120.582 120.200 -0.340 0.000 2.209 299 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 299 E C 1.122 177.455 176.600 -0.444 0.000 0.993 299 E CA 1.313 57.433 56.400 -0.467 0.000 0.819 299 E CB -0.722 28.595 29.700 -0.639 0.000 0.745 299 E HN 0.735 nan 8.360 nan 0.000 0.477 300 F N 1.777 121.727 119.950 0.001 0.000 2.163 300 F HA 0.109 4.633 4.527 -0.006 0.000 0.297 300 F C 2.697 178.507 175.800 0.017 0.000 1.094 300 F CA 0.797 58.812 58.000 0.024 0.000 1.290 300 F CB -0.708 38.298 39.000 0.010 0.000 1.017 300 F HN 0.115 nan 8.300 nan 0.000 0.483 301 A N 0.438 123.327 122.820 0.116 0.000 1.930 301 A HA -0.065 4.252 4.320 -0.005 0.000 0.217 301 A C 2.193 179.747 177.584 -0.051 0.000 1.175 301 A CA 1.269 53.319 52.037 0.022 0.000 0.627 301 A CB -1.097 17.910 19.000 0.012 0.000 0.815 301 A HN 0.410 nan 8.150 nan 0.000 0.443 302 L N -1.779 119.415 121.223 -0.048 0.000 2.093 302 L HA -0.148 4.189 4.340 -0.005 0.000 0.208 302 L C 2.598 179.443 176.870 -0.042 0.000 1.085 302 L CA 1.473 56.272 54.840 -0.067 0.000 0.755 302 L CB -0.571 41.448 42.059 -0.066 0.000 0.904 302 L HN 0.535 nan 8.230 nan 0.000 0.435 303 H N -0.319 118.686 119.070 -0.108 0.000 2.321 303 H HA -0.142 4.410 4.556 -0.005 0.000 0.300 303 H C 2.122 177.290 175.328 -0.267 0.000 1.087 303 H CA 1.883 57.896 56.048 -0.058 0.000 1.319 303 H CB -0.108 29.683 29.762 0.048 0.000 1.379 303 H HN -0.018 nan 8.280 nan 0.000 0.501 304 V N 0.557 120.217 119.914 -0.424 0.000 2.295 304 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 304 V C 2.630 178.173 176.094 -0.918 0.000 1.049 304 V CA 2.060 63.711 62.300 -1.082 0.000 1.024 304 V CB -0.543 30.981 31.823 -0.498 0.000 0.648 304 V HN 0.329 nan 8.190 nan 0.000 0.447 305 R N 1.052 121.276 120.500 -0.460 0.000 2.096 305 R HA -0.193 4.144 4.340 -0.005 0.000 0.240 305 R C 2.144 178.248 176.300 -0.326 0.000 1.139 305 R CA 2.212 58.115 56.100 -0.329 0.000 0.952 305 R CB -0.908 29.265 30.300 -0.211 0.000 0.854 305 R HN 0.443 nan 8.270 nan 0.000 0.436 306 A N 0.484 123.128 122.820 -0.292 0.000 1.845 306 A HA -0.138 4.179 4.320 -0.005 0.000 0.215 306 A C 2.112 179.647 177.584 -0.081 0.000 1.195 306 A CA 1.676 53.600 52.037 -0.189 0.000 0.616 306 A CB -1.116 17.852 19.000 -0.053 0.000 0.832 306 A HN 0.622 nan 8.150 nan 0.000 0.443 307 F N 0.165 120.049 119.950 -0.110 0.000 2.269 307 F HA 0.010 4.536 4.527 -0.002 0.000 0.301 307 F C 1.413 177.146 175.800 -0.112 0.000 1.082 307 F CA 1.030 58.979 58.000 -0.085 0.000 1.360 307 F CB -0.910 37.942 39.000 -0.247 0.000 1.041 307 F HN 0.091 nan 8.300 nan 0.000 0.512 308 L N 0.702 121.738 121.223 -0.312 0.000 2.610 308 L HA 0.224 4.561 4.340 -0.005 0.000 0.232 308 L C 1.739 178.626 176.870 0.028 0.000 1.149 308 L CA 0.709 55.441 54.840 -0.181 0.000 0.872 308 L CB -1.050 40.808 42.059 -0.334 0.000 0.992 308 L HN 0.596 nan 8.230 nan 0.000 0.447 309 G N 0.508 109.349 108.800 0.069 0.000 2.147 309 G HA2 -0.262 3.696 3.960 -0.005 0.000 0.244 309 G HA3 -0.262 3.696 3.960 -0.005 0.000 0.244 309 G C 0.028 174.900 174.900 -0.047 0.000 1.005 309 G CA -0.148 45.008 45.100 0.093 0.000 0.713 309 G HN 0.242 nan 8.290 nan 0.000 0.515 310 L N 0.930 122.078 121.223 -0.124 0.000 2.360 310 L HA 0.556 4.893 4.340 -0.005 0.000 0.271 310 L C -1.697 175.073 176.870 -0.166 0.000 1.057 310 L CA -2.504 52.258 54.840 -0.129 0.000 0.803 310 L CB 1.524 43.501 42.059 -0.138 0.000 1.207 310 L HN -0.080 nan 8.230 nan 0.000 0.445 311 P HA 0.090 nan 4.420 nan 0.000 0.280 311 P C 0.450 177.654 177.300 -0.160 0.000 1.244 311 P CA -0.326 62.688 63.100 -0.143 0.000 0.784 311 P CB 1.690 33.328 31.700 -0.104 0.000 0.913 312 V N 2.467 122.267 119.914 -0.190 0.000 2.331 312 V HA 0.013 4.130 4.120 -0.005 0.000 0.242 312 V C 2.195 178.110 176.094 -0.298 0.000 1.034 312 V CA 2.480 64.638 62.300 -0.237 0.000 1.027 312 V CB -1.620 30.050 31.823 -0.255 0.000 0.667 312 V HN 0.950 nan 8.190 nan 0.000 0.457 313 G N -0.165 108.392 108.800 -0.406 0.000 4.148 313 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.221 313 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.221 313 G C 0.591 175.209 174.900 -0.471 0.000 1.373 313 G CA 0.311 45.199 45.100 -0.353 0.000 0.940 313 G HN 1.534 nan 8.290 nan 0.000 0.610 314 G N -0.998 107.580 108.800 -0.369 0.000 2.673 314 G HA2 0.666 4.623 3.960 -0.005 0.000 0.292 314 G HA3 0.666 4.623 3.960 -0.005 0.000 0.292 314 G C -1.503 173.279 174.900 -0.196 0.000 1.450 314 G CA -0.337 44.599 45.100 -0.273 0.000 0.837 314 G HN 0.923 nan 8.290 nan 0.000 0.505 315 I N 1.305 121.794 120.570 -0.135 0.000 2.447 315 I HA 0.451 4.618 4.170 -0.005 0.000 0.287 315 I C -0.324 175.718 176.117 -0.126 0.000 1.023 315 I CA -0.981 60.245 61.300 -0.123 0.000 1.083 315 I CB 2.003 39.947 38.000 -0.094 0.000 1.245 315 I HN 0.122 nan 8.210 nan 0.000 0.434 316 R N 4.896 125.286 120.500 -0.184 0.000 2.368 316 R HA 0.424 4.761 4.340 -0.005 0.000 0.302 316 R C -0.487 175.559 176.300 -0.423 0.000 1.002 316 R CA -0.712 55.244 56.100 -0.239 0.000 0.929 316 R CB 1.423 31.596 30.300 -0.213 0.000 1.073 316 R HN 0.532 nan 8.270 nan 0.000 0.464 317 Q N 2.573 122.191 119.800 -0.303 0.000 2.307 317 Q HA 0.205 4.543 4.340 -0.005 0.000 0.262 317 Q C -0.631 175.274 176.000 -0.159 0.000 0.961 317 Q CA -0.365 55.286 55.803 -0.254 0.000 0.882 317 Q CB 1.107 29.789 28.738 -0.094 0.000 1.264 317 Q HN 0.665 nan 8.270 nan 0.000 0.446 318 Y N 1.896 122.209 120.300 0.022 0.000 2.596 318 Y HA 0.321 4.869 4.550 -0.005 0.000 0.316 318 Y C 1.234 177.149 175.900 0.025 0.000 1.156 318 Y CA 0.028 58.141 58.100 0.021 0.000 1.300 318 Y CB 0.487 38.961 38.460 0.022 0.000 1.130 318 Y HN 0.879 nan 8.280 nan 0.000 0.518 319 G N 0.688 109.582 108.800 0.156 0.000 2.655 319 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.680 319 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.680 319 G C -3.056 171.905 174.900 0.102 0.000 1.302 319 G CA -1.657 43.509 45.100 0.110 0.000 0.872 319 G HN -0.006 nan 8.290 nan 0.000 0.540 320 P HA 0.398 nan 4.420 nan 0.000 0.260 320 P C 0.125 177.487 177.300 0.103 0.000 1.172 320 P CA 1.371 64.522 63.100 0.085 0.000 0.760 320 P CB 0.729 32.463 31.700 0.056 0.000 0.773 321 A N 2.400 125.299 122.820 0.130 0.000 2.587 321 A HA 0.876 5.193 4.320 -0.005 0.000 0.293 321 A C -1.430 176.269 177.584 0.192 0.000 1.087 321 A CA -0.267 51.855 52.037 0.143 0.000 0.692 321 A CB 1.815 20.895 19.000 0.134 0.000 1.291 321 A HN 0.547 nan 8.150 nan 0.000 0.407 322 A N 0.105 123.038 122.820 0.188 0.000 2.606 322 A HA 0.911 5.228 4.320 -0.005 0.000 0.293 322 A C -0.340 177.373 177.584 0.217 0.000 1.082 322 A CA 0.189 52.374 52.037 0.247 0.000 0.685 322 A CB 1.173 20.326 19.000 0.255 0.000 1.284 322 A HN 2.384 nan 8.150 nan 0.000 0.408 323 S N -0.048 115.812 115.700 0.266 0.000 2.566 323 S HA 0.901 5.368 4.470 -0.005 0.000 0.298 323 S C -0.504 174.266 174.600 0.283 0.000 1.083 323 S CA -0.027 58.334 58.200 0.268 0.000 0.978 323 S CB 1.858 65.245 63.200 0.311 0.000 1.073 323 S HN 2.374 nan 8.310 nan 0.000 0.491 324 A N 2.091 125.020 122.820 0.183 0.000 2.429 324 A HA 0.647 4.964 4.320 -0.005 0.000 0.289 324 A C -0.059 177.531 177.584 0.010 0.000 1.043 324 A CA -0.572 51.523 52.037 0.095 0.000 0.722 324 A CB 0.866 19.919 19.000 0.089 0.000 1.243 324 A HN 1.986 nan 8.150 nan 0.000 0.415 325 V N 0.883 120.730 119.914 -0.112 0.000 2.963 325 V HA 0.570 4.687 4.120 -0.005 0.000 0.306 325 V C 0.066 176.116 176.094 -0.074 0.000 1.077 325 V CA -0.039 62.190 62.300 -0.118 0.000 1.124 325 V CB 0.559 32.229 31.823 -0.254 0.000 0.987 325 V HN 0.593 nan 8.190 nan 0.000 0.487 326 I N 4.378 124.905 120.570 -0.072 0.000 2.337 326 I HA 0.372 4.539 4.170 -0.005 0.000 0.285 326 I C -0.437 175.664 176.117 -0.026 0.000 1.041 326 I CA -0.120 61.144 61.300 -0.060 0.000 1.199 326 I CB 1.272 39.210 38.000 -0.103 0.000 1.370 326 I HN 0.521 nan 8.210 nan 0.000 0.470 327 L N 9.873 131.088 121.223 -0.014 0.000 2.556 327 L HA 0.530 4.867 4.340 -0.005 0.000 0.243 327 L C -2.106 174.767 176.870 0.006 0.000 1.331 327 L CA -1.351 53.489 54.840 0.000 0.000 0.927 327 L CB 0.297 42.344 42.059 -0.019 0.000 1.219 327 L HN 0.281 nan 8.230 nan 0.000 0.490 328 P HA 0.220 nan 4.420 nan 0.000 0.279 328 P C -1.369 175.933 177.300 0.003 0.000 1.282 328 P CA -0.496 62.609 63.100 0.008 0.000 0.788 328 P CB 0.908 32.615 31.700 0.011 0.000 1.139 329 Q N 0.514 120.310 119.800 -0.006 0.000 2.374 329 Q HA 0.581 4.919 4.340 -0.005 0.000 0.250 329 Q C -1.258 174.733 176.000 -0.015 0.000 0.918 329 Q CA -0.522 55.277 55.803 -0.007 0.000 0.778 329 Q CB 0.538 29.273 28.738 -0.004 0.000 1.328 329 Q HN 0.554 nan 8.270 nan 0.000 0.445 330 L N -0.673 120.539 121.223 -0.019 0.000 3.041 330 L HA 0.733 5.070 4.340 -0.005 0.000 0.278 330 L C -1.429 175.426 176.870 -0.026 0.000 1.051 330 L CA -0.950 53.874 54.840 -0.026 0.000 0.957 330 L CB 2.051 44.088 42.059 -0.037 0.000 1.538 330 L HN 0.223 nan 8.230 nan 0.000 0.393 331 T N 0.889 115.426 114.554 -0.028 0.000 2.809 331 T HA 0.739 5.086 4.350 -0.005 0.000 0.284 331 T C -0.750 173.931 174.700 -0.032 0.000 0.992 331 T CA -0.408 61.675 62.100 -0.027 0.000 0.957 331 T CB 1.283 70.138 68.868 -0.022 0.000 0.942 331 T HN 0.817 nan 8.240 nan 0.000 0.439 332 S N 2.244 117.925 115.700 -0.032 0.000 2.578 332 S HA 0.343 4.811 4.470 -0.005 0.000 0.272 332 S C -1.214 173.371 174.600 -0.024 0.000 1.145 332 S CA -0.607 57.572 58.200 -0.035 0.000 0.835 332 S CB 1.612 64.777 63.200 -0.057 0.000 1.104 332 S HN 0.662 nan 8.310 nan 0.000 0.458 333 Q N 1.483 121.272 119.800 -0.019 0.000 2.135 333 Q HA 0.389 4.726 4.340 -0.005 0.000 0.231 333 Q C -0.583 175.416 176.000 -0.001 0.000 0.817 333 Q CA -0.139 55.663 55.803 -0.001 0.000 1.073 333 Q CB 0.604 29.346 28.738 0.007 0.000 1.176 333 Q HN 0.430 nan 8.270 nan 0.000 0.478 334 N N 0.202 118.887 118.700 -0.025 0.000 2.639 334 N HA 0.095 4.832 4.740 -0.005 0.000 0.265 334 N C -1.468 173.993 175.510 -0.082 0.000 1.689 334 N CA -0.006 53.025 53.050 -0.031 0.000 0.813 334 N CB 0.970 39.442 38.487 -0.025 0.000 1.353 334 N HN -0.136 nan 8.380 nan 0.000 0.510 335 V N 1.220 121.063 119.914 -0.118 0.000 2.655 335 V HA 0.341 4.458 4.120 -0.005 0.000 0.300 335 V C 0.950 176.799 176.094 -0.407 0.000 1.044 335 V CA 0.134 62.257 62.300 -0.295 0.000 1.095 335 V CB 0.824 32.434 31.823 -0.354 0.000 0.952 335 V HN 0.577 nan 8.190 nan 0.000 0.485 336 T N 1.579 115.813 114.554 -0.534 0.000 2.916 336 T HA 0.784 5.131 4.350 -0.005 0.000 0.292 336 T C -1.072 173.221 174.700 -0.677 0.000 1.055 336 T CA -0.618 61.225 62.100 -0.429 0.000 1.009 336 T CB 1.689 70.464 68.868 -0.156 0.000 1.118 336 T HN 0.189 nan 8.240 nan 0.000 0.497 337 F N 0.936 120.870 119.950 -0.025 0.000 2.499 337 F HA 0.560 5.084 4.527 -0.006 0.000 0.333 337 F C 0.015 175.797 175.800 -0.029 0.000 1.138 337 F CA -0.884 57.096 58.000 -0.034 0.000 0.945 337 F CB 1.736 40.708 39.000 -0.047 0.000 1.181 337 F HN 0.593 nan 8.300 nan 0.000 0.435 338 D N 0.948 121.405 120.400 0.096 0.000 2.384 338 D HA 0.291 4.928 4.640 -0.005 0.000 0.250 338 D C 0.374 176.703 176.300 0.047 0.000 1.029 338 D CA -0.270 53.763 54.000 0.055 0.000 0.990 338 D CB 1.185 41.993 40.800 0.014 0.000 1.175 338 D HN 0.510 nan 8.370 nan 0.000 0.532 339 N N 0.388 119.106 118.700 0.030 0.000 2.782 339 N HA -0.183 4.554 4.740 -0.005 0.000 0.251 339 N C 0.593 176.115 175.510 0.019 0.000 1.101 339 N CA 0.884 53.946 53.050 0.020 0.000 0.764 339 N CB -1.142 37.350 38.487 0.009 0.000 1.122 339 N HN 0.148 nan 8.380 nan 0.000 0.561 340 V N 0.741 120.671 119.914 0.026 0.000 2.594 340 V HA -0.274 3.843 4.120 -0.005 0.000 0.253 340 V C 2.548 178.646 176.094 0.006 0.000 1.069 340 V CA 2.138 64.445 62.300 0.012 0.000 1.082 340 V CB -0.430 31.401 31.823 0.013 0.000 0.680 340 V HN 0.655 nan 8.190 nan 0.000 0.469 341 Q N 0.368 120.175 119.800 0.012 0.000 2.291 341 Q HA -0.209 4.128 4.340 -0.005 0.000 0.206 341 Q C 1.123 177.134 176.000 0.019 0.000 0.976 341 Q CA 1.632 57.443 55.803 0.013 0.000 0.875 341 Q CB -0.633 28.114 28.738 0.014 0.000 0.927 341 Q HN 0.630 nan 8.270 nan 0.000 0.450 342 N N 0.247 118.959 118.700 0.021 0.000 2.268 342 N HA 0.224 4.961 4.740 -0.005 0.000 0.204 342 N C 0.280 175.811 175.510 0.036 0.000 1.124 342 N CA 0.679 53.751 53.050 0.037 0.000 0.838 342 N CB 1.004 39.516 38.487 0.042 0.000 0.994 342 N HN 0.395 nan 8.380 nan 0.000 0.489 343 A N 0.009 122.840 122.820 0.018 0.000 2.469 343 A HA 0.263 4.581 4.320 -0.005 0.000 0.245 343 A C 0.522 178.114 177.584 0.014 0.000 1.221 343 A CA -0.162 51.882 52.037 0.011 0.000 0.946 343 A CB 0.343 19.332 19.000 -0.018 0.000 1.049 343 A HN 0.035 nan 8.150 nan 0.000 0.529 344 V N -4.335 115.589 119.914 0.016 0.000 3.040 344 V HA 1.028 5.145 4.120 -0.005 0.000 0.312 344 V C -0.034 176.071 176.094 0.018 0.000 1.115 344 V CA 0.018 62.326 62.300 0.013 0.000 0.998 344 V CB 1.258 33.081 31.823 0.001 0.000 1.042 344 V HN 1.236 nan 8.190 nan 0.000 0.433 345 G N 0.659 109.468 108.800 0.016 0.000 2.367 345 G HA2 0.662 4.619 3.960 -0.005 0.000 0.272 345 G HA3 0.662 4.619 3.960 -0.005 0.000 0.272 345 G C -0.326 174.580 174.900 0.011 0.000 1.271 345 G CA -0.111 44.997 45.100 0.014 0.000 0.893 345 G HN 1.958 nan 8.290 nan 0.000 0.485 346 A N 0.031 122.856 122.820 0.008 0.000 2.511 346 A HA 0.479 4.796 4.320 -0.005 0.000 0.242 346 A C 0.801 178.391 177.584 0.009 0.000 1.069 346 A CA 1.219 53.259 52.037 0.004 0.000 0.763 346 A CB -0.359 18.641 19.000 -0.000 0.000 1.001 346 A HN 1.365 nan 8.150 nan 0.000 0.498 347 D N -1.353 119.052 120.400 0.007 0.000 2.811 347 D HA -0.181 4.456 4.640 -0.005 0.000 0.231 347 D C -0.504 175.814 176.300 0.029 0.000 1.157 347 D CA 1.587 55.596 54.000 0.016 0.000 0.716 347 D CB -1.183 39.627 40.800 0.017 0.000 1.077 347 D HN 0.450 nan 8.370 nan 0.000 0.428 348 L N 0.240 121.479 121.223 0.027 0.000 2.505 348 L HA 0.354 4.692 4.340 -0.005 0.000 0.266 348 L C -1.029 175.857 176.870 0.026 0.000 0.954 348 L CA -0.188 54.673 54.840 0.034 0.000 0.852 348 L CB 1.950 44.030 42.059 0.036 0.000 1.282 348 L HN -0.023 nan 8.230 nan 0.000 0.403 349 Q N 4.511 124.328 119.800 0.030 0.000 2.495 349 Q HA 0.829 5.167 4.340 -0.005 0.000 0.287 349 Q C -1.328 174.674 176.000 0.003 0.000 1.078 349 Q CA -0.894 54.919 55.803 0.016 0.000 0.793 349 Q CB 3.250 32.003 28.738 0.026 0.000 1.459 349 Q HN 0.696 nan 8.270 nan 0.000 0.422 350 I N -2.865 117.690 120.570 -0.026 0.000 2.894 350 I HA 0.712 4.879 4.170 -0.005 0.000 0.302 350 I C -1.321 174.738 176.117 -0.098 0.000 1.188 350 I CA -1.083 60.177 61.300 -0.067 0.000 1.014 350 I CB 2.176 40.112 38.000 -0.108 0.000 1.242 350 I HN 0.294 nan 8.210 nan 0.000 0.430 351 R N 4.405 124.812 120.500 -0.153 0.000 2.599 351 R HA 0.710 5.047 4.340 -0.005 0.000 0.295 351 R C -1.572 174.441 176.300 -0.478 0.000 0.963 351 R CA -0.828 55.161 56.100 -0.185 0.000 0.883 351 R CB 2.197 32.496 30.300 -0.002 0.000 1.171 351 R HN 0.713 nan 8.270 nan 0.000 0.450 352 L N 3.633 124.579 121.223 -0.461 0.000 2.343 352 L HA 0.375 4.712 4.340 -0.005 0.000 0.278 352 L C 0.537 177.202 176.870 -0.341 0.000 0.996 352 L CA -0.539 53.908 54.840 -0.655 0.000 0.831 352 L CB 1.131 42.742 42.059 -0.746 0.000 1.232 352 L HN 0.493 nan 8.230 nan 0.000 0.413 353 F N 1.437 121.282 119.950 -0.175 0.000 2.333 353 F HA 0.032 4.557 4.527 -0.004 0.000 0.300 353 F C 1.968 177.650 175.800 -0.197 0.000 1.083 353 F CA 0.657 58.567 58.000 -0.150 0.000 1.395 353 F CB -0.627 38.310 39.000 -0.105 0.000 1.056 353 F HN 0.773 nan 8.300 nan 0.000 0.529 354 G N 0.049 108.865 108.800 0.026 0.000 2.141 354 G HA2 -0.314 3.644 3.960 -0.005 0.000 0.242 354 G HA3 -0.314 3.644 3.960 -0.005 0.000 0.242 354 G C 0.335 175.265 174.900 0.049 0.000 0.982 354 G CA -0.203 44.879 45.100 -0.031 0.000 0.662 354 G HN 0.365 nan 8.290 nan 0.000 0.527 355 K N 0.882 121.364 120.400 0.136 0.000 2.447 355 K HA 0.241 4.558 4.320 -0.005 0.000 0.281 355 K C -0.610 176.105 176.600 0.191 0.000 1.031 355 K CA -0.572 55.828 56.287 0.187 0.000 1.019 355 K CB 1.248 33.861 32.500 0.189 0.000 0.918 355 K HN 0.134 nan 8.250 nan 0.000 0.476 356 P HA -0.179 nan 4.420 nan 0.000 0.221 356 P C -0.489 176.872 177.300 0.101 0.000 1.150 356 P CA 1.372 64.576 63.100 0.173 0.000 0.800 356 P CB 0.240 32.064 31.700 0.206 0.000 0.787 357 E N -1.730 118.512 120.200 0.069 0.000 2.439 357 E HA 0.631 4.978 4.350 -0.005 0.000 0.279 357 E C -1.504 175.096 176.600 0.001 0.000 1.077 357 E CA -1.133 55.282 56.400 0.024 0.000 0.849 357 E CB 1.139 30.844 29.700 0.008 0.000 1.408 357 E HN -0.035 nan 8.360 nan 0.000 0.457 358 I N 0.402 120.965 120.570 -0.013 0.000 2.802 358 I HA 0.481 4.648 4.170 -0.005 0.000 0.298 358 I C -2.079 174.023 176.117 -0.026 0.000 1.176 358 I CA -0.469 60.820 61.300 -0.019 0.000 1.025 358 I CB 2.371 40.367 38.000 -0.006 0.000 1.243 358 I HN 0.709 nan 8.210 nan 0.000 0.424 359 D N 5.161 125.544 120.400 -0.028 0.000 2.668 359 D HA 0.614 5.251 4.640 -0.005 0.000 0.247 359 D C -0.298 175.989 176.300 -0.020 0.000 1.268 359 D CA 0.878 54.863 54.000 -0.025 0.000 0.842 359 D CB 0.778 41.561 40.800 -0.028 0.000 1.399 359 D HN 1.091 nan 8.370 nan 0.000 0.530 360 G N 0.755 109.546 108.800 -0.016 0.000 2.297 360 G HA2 0.102 4.060 3.960 -0.005 0.000 0.209 360 G HA3 0.102 4.060 3.960 -0.005 0.000 0.209 360 G C -0.929 173.967 174.900 -0.006 0.000 1.267 360 G CA -0.335 44.759 45.100 -0.011 0.000 1.127 360 G HN 0.560 nan 8.290 nan 0.000 0.498 361 S N 0.038 115.738 115.700 -0.001 0.000 2.465 361 S HA 0.683 5.150 4.470 -0.005 0.000 0.279 361 S C 0.162 174.769 174.600 0.011 0.000 1.201 361 S CA 0.206 58.409 58.200 0.006 0.000 1.053 361 S CB 0.473 63.678 63.200 0.009 0.000 0.953 361 S HN 0.827 nan 8.310 nan 0.000 0.488 362 R N 3.019 123.531 120.500 0.020 0.000 2.668 362 R HA 0.350 4.687 4.340 -0.005 0.000 0.272 362 R C -1.081 175.256 176.300 0.060 0.000 1.019 362 R CA -0.836 55.285 56.100 0.035 0.000 0.894 362 R CB 1.220 31.537 30.300 0.028 0.000 1.228 362 R HN 0.663 nan 8.270 nan 0.000 0.460 363 R N 4.494 125.049 120.500 0.091 0.000 2.242 363 R HA 0.178 4.515 4.340 -0.005 0.000 0.334 363 R C 0.173 176.602 176.300 0.215 0.000 1.071 363 R CA 0.065 56.249 56.100 0.139 0.000 0.922 363 R CB 0.378 30.785 30.300 0.179 0.000 1.023 363 R HN 0.622 nan 8.270 nan 0.000 0.458 364 L N 3.091 124.372 121.223 0.096 0.000 2.590 364 L HA 0.343 4.680 4.340 -0.005 0.000 0.227 364 L C 1.034 177.607 176.870 -0.494 0.000 1.099 364 L CA 0.146 55.011 54.840 0.042 0.000 0.872 364 L CB 0.617 42.789 42.059 0.189 0.000 1.088 364 L HN 0.802 nan 8.230 nan 0.000 0.479 365 G N -0.787 107.558 108.800 -0.759 0.000 2.490 365 G HA2 0.459 4.416 3.960 -0.005 0.000 0.308 365 G HA3 0.459 4.416 3.960 -0.005 0.000 0.308 365 G C -2.082 172.438 174.900 -0.633 0.000 1.286 365 G CA -0.226 44.047 45.100 -1.378 0.000 0.825 365 G HN -0.286 nan 8.290 nan 0.000 0.479 366 V N -0.930 118.738 119.914 -0.409 0.000 3.077 366 V HA 0.813 4.930 4.120 -0.005 0.000 0.299 366 V C -0.820 175.243 176.094 -0.051 0.000 1.276 366 V CA 0.079 62.336 62.300 -0.071 0.000 0.993 366 V CB 1.813 33.739 31.823 0.172 0.000 1.076 366 V HN 2.133 nan 8.190 nan 0.000 0.434 367 A N 5.983 128.806 122.820 0.005 0.000 2.324 367 A HA 0.944 5.261 4.320 -0.005 0.000 0.330 367 A C -1.244 176.385 177.584 0.075 0.000 1.165 367 A CA -0.594 51.455 52.037 0.020 0.000 0.813 367 A CB 1.099 20.111 19.000 0.020 0.000 1.197 367 A HN 0.891 nan 8.150 nan 0.000 0.484 368 L N 1.404 122.671 121.223 0.073 0.000 2.385 368 L HA 0.793 5.130 4.340 -0.005 0.000 0.273 368 L C 0.120 177.043 176.870 0.089 0.000 0.990 368 L CA -0.399 54.501 54.840 0.100 0.000 0.821 368 L CB 2.090 44.211 42.059 0.102 0.000 1.279 368 L HN 0.858 nan 8.230 nan 0.000 0.412 369 A N 1.258 124.140 122.820 0.103 0.000 2.539 369 A HA 0.912 5.229 4.320 -0.005 0.000 0.296 369 A C -0.580 177.059 177.584 0.092 0.000 1.073 369 A CA -0.496 51.593 52.037 0.087 0.000 0.700 369 A CB 2.102 21.151 19.000 0.082 0.000 1.296 369 A HN 0.628 nan 8.150 nan 0.000 0.405 370 T N -1.428 113.170 114.554 0.073 0.000 2.924 370 T HA 0.961 5.308 4.350 -0.005 0.000 0.291 370 T C -0.228 174.503 174.700 0.052 0.000 1.045 370 T CA -0.031 62.112 62.100 0.073 0.000 1.015 370 T CB 1.734 70.649 68.868 0.077 0.000 1.103 370 T HN 2.416 nan 8.240 nan 0.000 0.496 371 A N 0.751 123.600 122.820 0.049 0.000 2.536 371 A HA 0.683 5.001 4.320 -0.005 0.000 0.293 371 A C 0.368 177.968 177.584 0.027 0.000 1.119 371 A CA -0.599 51.456 52.037 0.030 0.000 0.654 371 A CB 0.463 19.476 19.000 0.021 0.000 1.291 371 A HN 0.640 nan 8.150 nan 0.000 0.439 372 E N 0.233 120.442 120.200 0.015 0.000 2.285 372 E HA 0.042 4.390 4.350 -0.005 0.000 0.194 372 E C 0.743 177.348 176.600 0.009 0.000 0.997 372 E CA 1.447 57.854 56.400 0.012 0.000 0.845 372 E CB 0.054 29.756 29.700 0.004 0.000 0.782 372 E HN 0.727 nan 8.360 nan 0.000 0.491 373 S N -1.679 114.023 115.700 0.003 0.000 2.569 373 S HA 0.345 4.812 4.470 -0.005 0.000 0.280 373 S C 0.955 175.549 174.600 -0.009 0.000 1.111 373 S CA -0.747 57.448 58.200 -0.008 0.000 0.887 373 S CB 1.963 65.149 63.200 -0.024 0.000 1.095 373 S HN -0.190 nan 8.310 nan 0.000 0.476 374 V N 2.093 121.994 119.914 -0.022 0.000 2.332 374 V HA -0.137 3.981 4.120 -0.005 0.000 0.248 374 V C 2.412 178.448 176.094 -0.096 0.000 1.055 374 V CA 2.119 64.400 62.300 -0.031 0.000 1.038 374 V CB -0.669 31.123 31.823 -0.051 0.000 0.651 374 V HN 0.791 nan 8.190 nan 0.000 0.450 375 V N 0.025 119.863 119.914 -0.127 0.000 2.343 375 V HA -0.254 3.863 4.120 -0.005 0.000 0.247 375 V C 2.217 178.263 176.094 -0.079 0.000 1.051 375 V CA 2.283 64.497 62.300 -0.143 0.000 1.036 375 V CB -0.619 31.126 31.823 -0.130 0.000 0.654 375 V HN 0.566 nan 8.190 nan 0.000 0.451 376 D N 0.082 120.453 120.400 -0.047 0.000 2.178 376 D HA -0.062 4.575 4.640 -0.005 0.000 0.202 376 D C 2.193 178.492 176.300 -0.001 0.000 0.974 376 D CA 1.404 55.390 54.000 -0.024 0.000 0.841 376 D CB -0.309 40.481 40.800 -0.017 0.000 0.953 376 D HN 0.421 nan 8.370 nan 0.000 0.478 377 A N 0.600 123.427 122.820 0.013 0.000 1.877 377 A HA -0.159 4.158 4.320 -0.005 0.000 0.216 377 A C 2.309 179.934 177.584 0.068 0.000 1.186 377 A CA 1.021 53.089 52.037 0.052 0.000 0.620 377 A CB -0.747 18.300 19.000 0.078 0.000 0.822 377 A HN 0.206 nan 8.150 nan 0.000 0.443 378 I N -0.637 119.958 120.570 0.041 0.000 2.163 378 I HA -0.247 3.920 4.170 -0.005 0.000 0.243 378 I C 2.567 178.713 176.117 0.049 0.000 1.085 378 I CA 1.818 63.149 61.300 0.052 0.000 1.347 378 I CB -0.305 37.660 38.000 -0.057 0.000 1.044 378 I HN 0.347 nan 8.210 nan 0.000 0.408 379 E N 1.288 121.498 120.200 0.017 0.000 2.072 379 E HA -0.230 4.117 4.350 -0.005 0.000 0.191 379 E C 2.215 178.857 176.600 0.069 0.000 0.985 379 E CA 1.364 57.784 56.400 0.034 0.000 0.801 379 E CB -0.204 29.497 29.700 0.002 0.000 0.750 379 E HN 0.228 nan 8.360 nan 0.000 0.452 380 R N -0.331 120.201 120.500 0.053 0.000 2.083 380 R HA -0.127 4.210 4.340 -0.005 0.000 0.237 380 R C 2.180 178.544 176.300 0.107 0.000 1.137 380 R CA 1.555 57.695 56.100 0.068 0.000 0.951 380 R CB -0.400 29.927 30.300 0.045 0.000 0.851 380 R HN 0.239 nan 8.270 nan 0.000 0.434 381 A N 1.017 123.897 122.820 0.100 0.000 1.877 381 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 381 A C 2.019 179.661 177.584 0.097 0.000 1.186 381 A CA 1.619 53.718 52.037 0.104 0.000 0.620 381 A CB -0.363 18.714 19.000 0.128 0.000 0.822 381 A HN 0.317 nan 8.150 nan 0.000 0.443 382 K N -1.471 118.990 120.400 0.102 0.000 2.032 382 K HA -0.221 4.096 4.320 -0.005 0.000 0.209 382 K C 2.106 178.749 176.600 0.073 0.000 1.048 382 K CA 1.861 58.197 56.287 0.082 0.000 0.927 382 K CB -0.373 32.175 32.500 0.080 0.000 0.712 382 K HN 0.737 nan 8.250 nan 0.000 0.441 383 H N 0.281 119.362 119.070 0.019 0.000 2.319 383 H HA -0.102 4.451 4.556 -0.005 0.000 0.299 383 H C 1.792 177.127 175.328 0.012 0.000 1.092 383 H CA 2.062 58.117 56.048 0.013 0.000 1.302 383 H CB -0.118 29.650 29.762 0.010 0.000 1.373 383 H HN 0.252 nan 8.280 nan 0.000 0.497 384 A N 0.790 123.661 122.820 0.084 0.000 1.902 384 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 384 A C 2.612 180.168 177.584 -0.047 0.000 1.181 384 A CA 1.775 53.823 52.037 0.018 0.000 0.623 384 A CB -1.394 17.642 19.000 0.059 0.000 0.818 384 A HN 0.635 nan 8.150 nan 0.000 0.443 385 A N -0.612 122.190 122.820 -0.029 0.000 1.940 385 A HA 0.095 4.412 4.320 -0.005 0.000 0.219 385 A C 2.315 179.862 177.584 -0.062 0.000 1.176 385 A CA 1.887 53.899 52.037 -0.041 0.000 0.631 385 A CB -1.218 17.767 19.000 -0.025 0.000 0.814 385 A HN 0.781 nan 8.150 nan 0.000 0.446 386 G N -1.771 106.971 108.800 -0.097 0.000 2.572 386 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.216 386 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.216 386 G C 1.418 176.226 174.900 -0.153 0.000 1.133 386 G CA 0.532 45.559 45.100 -0.121 0.000 0.791 386 G HN 0.462 nan 8.290 nan 0.000 0.538 387 Q N 0.047 119.736 119.800 -0.185 0.000 2.389 387 Q HA 0.098 4.435 4.340 -0.005 0.000 0.204 387 Q C 0.903 176.868 176.000 -0.058 0.000 0.944 387 Q CA 0.091 55.808 55.803 -0.143 0.000 0.908 387 Q CB 0.234 28.890 28.738 -0.137 0.000 1.002 387 Q HN 0.315 nan 8.270 nan 0.000 0.493 388 V N 2.690 122.582 119.914 -0.037 0.000 2.521 388 V HA 0.007 4.124 4.120 -0.005 0.000 0.286 388 V C 0.412 176.524 176.094 0.029 0.000 1.034 388 V CA 0.246 62.556 62.300 0.017 0.000 1.045 388 V CB 0.421 32.265 31.823 0.035 0.000 0.974 388 V HN 0.038 nan 8.190 nan 0.000 0.480 389 K N 4.130 124.552 120.400 0.037 0.000 2.264 389 K HA 0.480 4.797 4.320 -0.005 0.000 0.277 389 K C -0.880 175.720 176.600 -0.001 0.000 1.067 389 K CA -0.475 55.817 56.287 0.008 0.000 0.900 389 K CB 1.592 34.089 32.500 -0.006 0.000 1.124 389 K HN 0.480 nan 8.250 nan 0.000 0.469 390 V N 4.661 124.558 119.914 -0.028 0.000 2.385 390 V HA 0.103 4.221 4.120 -0.005 0.000 0.269 390 V C -0.044 175.951 176.094 -0.165 0.000 1.043 390 V CA -0.564 61.657 62.300 -0.131 0.000 0.906 390 V CB 0.815 32.595 31.823 -0.071 0.000 0.995 390 V HN 0.709 nan 8.190 nan 0.000 0.467 391 Q N 2.795 122.453 119.800 -0.238 0.000 2.266 391 Q HA 0.674 5.011 4.340 -0.005 0.000 0.261 391 Q C 0.403 176.290 176.000 -0.189 0.000 0.985 391 Q CA -0.494 55.206 55.803 -0.173 0.000 0.873 391 Q CB 2.324 30.982 28.738 -0.134 0.000 1.306 391 Q HN 0.829 nan 8.270 nan 0.000 0.447 392 G N 0.000 108.726 108.800 -0.123 0.000 5.446 392 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 392 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 392 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925