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 3ntr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEVPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.748 118.446 115.700 -0.003 0.000 2.634 2 S HA 0.670 5.141 4.470 0.002 0.000 0.261 2 S C -0.358 174.242 174.600 -0.000 0.000 1.271 2 S CA -0.656 57.541 58.200 -0.006 0.000 0.985 2 S CB 1.595 64.793 63.200 -0.003 0.000 0.968 2 S HN 0.651 nan 8.310 nan 0.000 0.568 3 L N 1.208 122.429 121.223 -0.003 0.000 2.275 3 L HA 0.522 4.863 4.340 0.002 0.000 0.288 3 L C -0.153 176.736 176.870 0.031 0.000 1.046 3 L CA -0.328 54.517 54.840 0.009 0.000 0.805 3 L CB 0.898 42.947 42.059 -0.018 0.000 1.193 3 L HN 0.725 nan 8.230 nan 0.000 0.426 4 R N 5.903 126.431 120.500 0.047 0.000 2.202 4 R HA 0.551 4.892 4.340 0.002 0.000 0.334 4 R C -0.878 175.471 176.300 0.082 0.000 1.036 4 R CA -0.215 55.920 56.100 0.057 0.000 0.878 4 R CB 0.893 31.224 30.300 0.052 0.000 1.067 4 R HN 0.619 nan 8.270 nan 0.000 0.457 5 I N 1.289 121.910 120.570 0.084 0.000 2.433 5 I HA 0.390 4.561 4.170 0.002 0.000 0.292 5 I C 0.166 176.343 176.117 0.101 0.000 1.001 5 I CA -0.508 60.856 61.300 0.107 0.000 1.119 5 I CB 2.215 40.280 38.000 0.108 0.000 1.289 5 I HN 0.660 nan 8.210 nan 0.000 0.438 6 G N 5.888 114.755 108.800 0.113 0.000 2.422 6 G HA2 0.553 4.514 3.960 0.002 0.000 0.317 6 G HA3 0.553 4.514 3.960 0.002 0.000 0.317 6 G C -0.992 173.968 174.900 0.100 0.000 1.210 6 G CA -0.312 44.856 45.100 0.113 0.000 0.930 6 G HN 0.334 nan 8.290 nan 0.000 0.468 7 V N 4.160 124.130 119.914 0.094 0.000 2.364 7 V HA 0.286 4.407 4.120 0.002 0.000 0.272 7 V C 0.192 176.334 176.094 0.081 0.000 1.036 7 V CA -0.480 61.869 62.300 0.082 0.000 0.880 7 V CB 0.984 32.855 31.823 0.080 0.000 0.991 7 V HN 0.610 nan 8.190 nan 0.000 0.460 8 I N 4.836 125.448 120.570 0.070 0.000 2.291 8 I HA 0.624 4.795 4.170 0.002 0.000 0.290 8 I C 0.866 177.019 176.117 0.061 0.000 1.050 8 I CA 0.131 61.470 61.300 0.066 0.000 1.245 8 I CB 0.893 38.928 38.000 0.058 0.000 1.405 8 I HN 0.877 nan 8.210 nan 0.000 0.478 9 G N 3.293 112.120 108.800 0.046 0.000 2.698 9 G HA2 -0.158 3.803 3.960 0.002 0.000 0.360 9 G HA3 -0.158 3.803 3.960 0.002 0.000 0.360 9 G C 0.072 174.980 174.900 0.013 0.000 1.005 9 G CA -0.310 44.802 45.100 0.019 0.000 1.293 9 G HN 0.732 nan 8.290 nan 0.000 0.590 10 T N 0.255 114.806 114.554 -0.004 0.000 3.607 10 T HA 0.586 4.937 4.350 0.002 0.000 0.225 10 T C 1.472 176.155 174.700 -0.027 0.000 0.904 10 T CA 0.831 62.934 62.100 0.005 0.000 0.962 10 T CB 0.554 69.428 68.868 0.010 0.000 1.221 10 T HN 1.441 nan 8.240 nan 0.000 0.641 11 G N 0.911 109.683 108.800 -0.046 0.000 2.580 11 G HA2 0.504 4.465 3.960 0.002 0.000 0.225 11 G HA3 0.504 4.465 3.960 0.002 0.000 0.225 11 G C 1.235 176.116 174.900 -0.032 0.000 1.521 11 G CA -0.268 44.783 45.100 -0.082 0.000 1.068 11 G HN 0.572 nan 8.290 nan 0.000 0.564 12 A N -1.314 121.493 122.820 -0.022 0.000 1.935 12 A HA 0.190 4.511 4.320 0.002 0.000 0.214 12 A C 2.192 179.772 177.584 -0.006 0.000 1.178 12 A CA 1.152 53.192 52.037 0.005 0.000 0.640 12 A CB -0.256 18.765 19.000 0.035 0.000 0.825 12 A HN 0.374 nan 8.150 nan 0.000 0.447 13 I N -0.267 120.303 120.570 0.000 0.000 3.226 13 I HA 0.117 4.288 4.170 0.002 0.000 0.277 13 I C 2.156 178.218 176.117 -0.092 0.000 1.243 13 I CA 0.729 61.977 61.300 -0.086 0.000 1.459 13 I CB -0.202 37.785 38.000 -0.022 0.000 1.093 13 I HN 0.217 nan 8.210 nan 0.000 0.453 14 G N -0.076 108.736 108.800 0.020 0.000 2.408 14 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 14 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 14 G C 1.765 176.705 174.900 0.067 0.000 1.150 14 G CA 0.430 45.578 45.100 0.080 0.000 0.776 14 G HN 0.291 nan 8.290 nan 0.000 0.542 15 K N -0.088 120.341 120.400 0.048 0.000 2.217 15 K HA 0.027 4.348 4.320 0.002 0.000 0.202 15 K C 2.338 178.965 176.600 0.045 0.000 1.051 15 K CA 0.715 57.074 56.287 0.119 0.000 0.952 15 K CB 0.115 32.697 32.500 0.137 0.000 0.736 15 K HN 0.070 nan 8.250 nan 0.000 0.453 16 E N -0.051 120.098 120.200 -0.085 0.000 2.112 16 E HA -0.100 4.252 4.350 0.002 0.000 0.190 16 E C 1.804 178.291 176.600 -0.189 0.000 0.979 16 E CA 1.049 57.342 56.400 -0.178 0.000 0.814 16 E CB -0.026 29.501 29.700 -0.288 0.000 0.762 16 E HN 0.361 nan 8.360 nan 0.000 0.460 17 H N 0.097 119.111 119.070 -0.093 0.000 2.423 17 H HA 0.055 4.612 4.556 0.002 0.000 0.297 17 H C 2.248 177.511 175.328 -0.108 0.000 1.075 17 H CA 0.672 56.655 56.048 -0.109 0.000 1.342 17 H CB -0.002 29.705 29.762 -0.092 0.000 1.395 17 H HN 0.158 nan 8.280 nan 0.000 0.530 18 I N 0.649 121.236 120.570 0.028 0.000 2.286 18 I HA -0.239 3.932 4.170 0.002 0.000 0.245 18 I C 2.375 178.358 176.117 -0.223 0.000 1.104 18 I CA 1.305 62.580 61.300 -0.041 0.000 1.397 18 I CB -0.139 37.890 38.000 0.048 0.000 1.072 18 I HN 0.188 nan 8.210 nan 0.000 0.417 19 N N 1.400 119.877 118.700 -0.373 0.000 2.188 19 N HA -0.227 4.514 4.740 0.002 0.000 0.184 19 N C 2.055 177.407 175.510 -0.264 0.000 1.018 19 N CA 1.266 53.988 53.050 -0.547 0.000 0.858 19 N CB -0.071 38.081 38.487 -0.559 0.000 0.989 19 N HN 0.273 nan 8.380 nan 0.000 0.426 20 R N 0.426 120.836 120.500 -0.149 0.000 2.062 20 R HA -0.017 4.324 4.340 0.002 0.000 0.231 20 R C 2.074 178.329 176.300 -0.076 0.000 1.136 20 R CA 1.570 57.620 56.100 -0.082 0.000 0.948 20 R CB -0.894 29.393 30.300 -0.021 0.000 0.845 20 R HN 0.250 nan 8.270 nan 0.000 0.430 21 I N 1.684 122.213 120.570 -0.068 0.000 2.208 21 I HA -0.246 3.925 4.170 0.002 0.000 0.245 21 I C 2.157 178.235 176.117 -0.065 0.000 1.097 21 I CA 1.823 63.088 61.300 -0.058 0.000 1.363 21 I CB -0.401 37.572 38.000 -0.044 0.000 1.051 21 I HN 0.324 nan 8.210 nan 0.000 0.413 22 T N 0.535 115.031 114.554 -0.097 0.000 2.701 22 T HA -0.080 4.272 4.350 0.002 0.000 0.263 22 T C 1.429 176.080 174.700 -0.082 0.000 1.040 22 T CA 1.374 63.418 62.100 -0.093 0.000 1.147 22 T CB -0.093 68.691 68.868 -0.140 0.000 0.865 22 T HN 0.292 nan 8.240 nan 0.000 0.426 23 N N -0.148 118.490 118.700 -0.103 0.000 2.177 23 N HA 0.240 4.981 4.740 0.002 0.000 0.218 23 N C 1.037 176.512 175.510 -0.058 0.000 1.182 23 N CA 0.129 53.132 53.050 -0.077 0.000 0.882 23 N CB 0.989 39.420 38.487 -0.094 0.000 1.052 23 N HN 0.331 nan 8.380 nan 0.000 0.519 24 K N -0.447 119.920 120.400 -0.056 0.000 2.631 24 K HA 0.310 4.631 4.320 0.002 0.000 0.200 24 K C 0.469 177.048 176.600 -0.033 0.000 1.481 24 K CA 0.174 56.437 56.287 -0.040 0.000 1.087 24 K CB 1.248 33.725 32.500 -0.039 0.000 1.502 24 K HN -0.088 nan 8.250 nan 0.000 0.560 25 L N 0.478 121.678 121.223 -0.038 0.000 2.635 25 L HA 0.388 4.729 4.340 0.002 0.000 0.250 25 L C 0.366 177.216 176.870 -0.033 0.000 1.117 25 L CA -0.768 54.051 54.840 -0.036 0.000 0.834 25 L CB 1.214 43.247 42.059 -0.044 0.000 1.544 25 L HN -0.040 nan 8.230 nan 0.000 0.511 26 S N -1.147 114.533 115.700 -0.034 0.000 2.521 26 S HA 0.639 5.110 4.470 0.002 0.000 0.295 26 S C 0.063 174.644 174.600 -0.032 0.000 1.098 26 S CA 0.124 58.307 58.200 -0.029 0.000 0.999 26 S CB 1.556 64.740 63.200 -0.026 0.000 1.034 26 S HN 1.086 nan 8.310 nan 0.000 0.483 27 G N 1.444 110.228 108.800 -0.026 0.000 2.248 27 G HA2 0.357 4.318 3.960 0.002 0.000 0.252 27 G HA3 0.357 4.318 3.960 0.002 0.000 0.252 27 G C 0.077 174.962 174.900 -0.025 0.000 1.085 27 G CA -0.094 44.990 45.100 -0.026 0.000 0.845 27 G HN 1.797 nan 8.290 nan 0.000 0.494 28 A N -0.654 122.156 122.820 -0.017 0.000 2.608 28 A HA 0.907 5.228 4.320 0.002 0.000 0.292 28 A C -0.543 177.040 177.584 -0.001 0.000 1.066 28 A CA 0.166 52.200 52.037 -0.006 0.000 0.676 28 A CB 1.242 20.240 19.000 -0.003 0.000 1.277 28 A HN 1.588 nan 8.150 nan 0.000 0.413 29 E N 0.965 121.172 120.200 0.012 0.000 2.413 29 E HA 0.678 5.029 4.350 0.002 0.000 0.277 29 E C -1.356 175.261 176.600 0.029 0.000 0.958 29 E CA -0.978 55.429 56.400 0.013 0.000 0.779 29 E CB 1.390 31.097 29.700 0.012 0.000 1.278 29 E HN 0.390 nan 8.360 nan 0.000 0.456 30 I N 2.733 123.320 120.570 0.028 0.000 2.315 30 I HA 0.125 4.297 4.170 0.002 0.000 0.291 30 I C 0.901 177.044 176.117 0.044 0.000 1.006 30 I CA -0.709 60.617 61.300 0.043 0.000 1.265 30 I CB 0.963 38.991 38.000 0.046 0.000 1.387 30 I HN 0.709 nan 8.210 nan 0.000 0.475 31 V N 2.526 122.472 119.914 0.054 0.000 3.502 31 V HA 0.716 4.837 4.120 0.002 0.000 0.288 31 V C 0.423 176.550 176.094 0.055 0.000 1.461 31 V CA 0.091 62.421 62.300 0.049 0.000 1.029 31 V CB 0.583 32.441 31.823 0.058 0.000 0.843 31 V HN 0.760 nan 8.190 nan 0.000 0.438 32 A N 0.881 123.748 122.820 0.078 0.000 2.500 32 A HA 0.753 5.074 4.320 0.002 0.000 0.291 32 A C -0.994 176.661 177.584 0.118 0.000 1.048 32 A CA 0.106 52.214 52.037 0.117 0.000 0.791 32 A CB 1.626 20.786 19.000 0.267 0.000 1.309 32 A HN 1.539 nan 8.150 nan 0.000 0.397 33 V N -0.055 119.908 119.914 0.081 0.000 2.760 33 V HA 0.966 5.087 4.120 0.002 0.000 0.309 33 V C -0.560 175.590 176.094 0.093 0.000 1.077 33 V CA 0.074 62.424 62.300 0.083 0.000 0.910 33 V CB 1.433 33.286 31.823 0.050 0.000 1.008 33 V HN 1.495 nan 8.190 nan 0.000 0.424 34 T N 2.439 117.059 114.554 0.110 0.000 2.876 34 T HA 0.687 5.038 4.350 0.002 0.000 0.289 34 T C -1.253 173.480 174.700 0.056 0.000 1.014 34 T CA -0.065 62.096 62.100 0.101 0.000 0.986 34 T CB 1.667 70.620 68.868 0.142 0.000 1.021 34 T HN 1.168 nan 8.240 nan 0.000 0.458 35 D N 1.743 122.164 120.400 0.034 0.000 2.552 35 D HA 0.478 5.119 4.640 0.002 0.000 0.239 35 D C 0.562 176.866 176.300 0.006 0.000 1.139 35 D CA -0.643 53.360 54.000 0.006 0.000 0.914 35 D CB 2.054 42.843 40.800 -0.018 0.000 1.461 35 D HN 0.280 nan 8.370 nan 0.000 0.462 36 V N 1.284 121.191 119.914 -0.011 0.000 2.951 36 V HA 0.069 4.190 4.120 0.002 0.000 0.255 36 V C 0.439 176.529 176.094 -0.005 0.000 1.088 36 V CA 0.847 63.148 62.300 0.001 0.000 1.109 36 V CB -0.476 31.350 31.823 0.005 0.000 0.724 36 V HN 0.537 nan 8.190 nan 0.000 0.471 37 N N 0.698 119.384 118.700 -0.024 0.000 2.918 37 N HA 0.076 4.817 4.740 0.002 0.000 0.247 37 N C 0.957 176.456 175.510 -0.018 0.000 1.117 37 N CA 0.082 53.119 53.050 -0.021 0.000 1.005 37 N CB 0.900 39.366 38.487 -0.036 0.000 1.297 37 N HN 0.388 nan 8.380 nan 0.000 0.513 38 Q N 1.224 121.020 119.800 -0.007 0.000 2.248 38 Q HA -0.209 4.132 4.340 0.002 0.000 0.208 38 Q C 1.360 177.351 176.000 -0.015 0.000 0.984 38 Q CA 1.706 57.505 55.803 -0.005 0.000 0.875 38 Q CB 0.109 28.848 28.738 0.002 0.000 0.910 38 Q HN 0.745 nan 8.270 nan 0.000 0.433 39 E N -1.183 119.006 120.200 -0.018 0.000 2.152 39 E HA -0.153 4.198 4.350 0.002 0.000 0.192 39 E C 1.656 178.237 176.600 -0.032 0.000 0.983 39 E CA 0.770 57.156 56.400 -0.023 0.000 0.818 39 E CB -0.090 29.598 29.700 -0.020 0.000 0.758 39 E HN 0.479 nan 8.360 nan 0.000 0.467 40 A N 1.413 124.212 122.820 -0.034 0.000 1.873 40 A HA 0.051 4.372 4.320 0.002 0.000 0.215 40 A C 2.242 179.801 177.584 -0.043 0.000 1.186 40 A CA 1.291 53.302 52.037 -0.043 0.000 0.616 40 A CB -0.571 18.400 19.000 -0.049 0.000 0.823 40 A HN 0.324 nan 8.150 nan 0.000 0.442 41 A N -1.382 121.419 122.820 -0.031 0.000 2.236 41 A HA 0.182 4.503 4.320 0.002 0.000 0.214 41 A C 1.578 179.145 177.584 -0.027 0.000 1.287 41 A CA 1.476 53.500 52.037 -0.021 0.000 0.909 41 A CB -0.351 18.646 19.000 -0.006 0.000 0.839 41 A HN 0.508 nan 8.150 nan 0.000 0.486 42 Q N -0.946 118.832 119.800 -0.036 0.000 2.171 42 Q HA 0.214 4.555 4.340 0.002 0.000 0.250 42 Q C 1.471 177.441 176.000 -0.050 0.000 0.791 42 Q CA 0.797 56.576 55.803 -0.040 0.000 0.950 42 Q CB 0.076 28.792 28.738 -0.036 0.000 1.151 42 Q HN 0.491 nan 8.270 nan 0.000 0.480 43 K N -0.522 119.843 120.400 -0.058 0.000 2.116 43 K HA 0.066 4.387 4.320 0.002 0.000 0.203 43 K C 1.674 178.205 176.600 -0.115 0.000 1.052 43 K CA 1.153 57.392 56.287 -0.079 0.000 0.952 43 K CB 0.288 32.741 32.500 -0.078 0.000 0.729 43 K HN 0.033 nan 8.250 nan 0.000 0.446 44 V N 1.135 120.987 119.914 -0.104 0.000 2.358 44 V HA -0.206 3.915 4.120 0.002 0.000 0.246 44 V C 2.220 178.265 176.094 -0.082 0.000 1.047 44 V CA 1.404 63.625 62.300 -0.131 0.000 1.035 44 V CB -0.171 31.625 31.823 -0.044 0.000 0.658 44 V HN 0.062 nan 8.190 nan 0.000 0.452 45 V N -0.219 119.674 119.914 -0.035 0.000 2.490 45 V HA -0.253 3.868 4.120 0.002 0.000 0.250 45 V C 2.349 178.432 176.094 -0.018 0.000 1.061 45 V CA 1.978 64.275 62.300 -0.007 0.000 1.064 45 V CB -0.581 31.233 31.823 -0.016 0.000 0.670 45 V HN 0.632 nan 8.190 nan 0.000 0.461 46 E N -0.523 119.647 120.200 -0.050 0.000 2.112 46 E HA -0.220 4.131 4.350 0.002 0.000 0.190 46 E C 2.268 178.826 176.600 -0.070 0.000 0.979 46 E CA 0.896 57.266 56.400 -0.049 0.000 0.814 46 E CB -0.073 29.595 29.700 -0.053 0.000 0.762 46 E HN 0.626 nan 8.360 nan 0.000 0.460 47 Q N 0.009 119.717 119.800 -0.154 0.000 2.124 47 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 47 Q C 0.505 176.382 176.000 -0.205 0.000 0.977 47 Q CA 1.208 56.855 55.803 -0.260 0.000 0.850 47 Q CB 0.162 28.615 28.738 -0.476 0.000 0.901 47 Q HN 0.292 nan 8.270 nan 0.000 0.429 48 Y N 0.922 121.214 120.300 -0.014 0.000 2.756 48 Y HA 0.250 4.801 4.550 0.002 0.000 0.300 48 Y C -0.423 175.471 175.900 -0.010 0.000 1.113 48 Y CA -0.548 57.545 58.100 -0.011 0.000 1.291 48 Y CB -0.073 38.380 38.460 -0.010 0.000 1.175 48 Y HN 0.134 nan 8.280 nan 0.000 0.534 49 Q N 0.744 120.607 119.800 0.105 0.000 2.402 49 Q HA -0.201 4.140 4.340 0.002 0.000 0.370 49 Q C -0.633 175.404 176.000 0.061 0.000 1.334 49 Q CA 0.624 56.463 55.803 0.059 0.000 1.151 49 Q CB -1.134 27.632 28.738 0.046 0.000 1.324 49 Q HN 0.494 nan 8.270 nan 0.000 0.332 50 L N 0.256 121.515 121.223 0.061 0.000 2.421 50 L HA 0.325 4.666 4.340 0.002 0.000 0.263 50 L C 0.739 177.622 176.870 0.023 0.000 1.122 50 L CA -0.723 54.147 54.840 0.049 0.000 0.804 50 L CB 0.737 42.832 42.059 0.060 0.000 1.150 50 L HN 0.238 nan 8.230 nan 0.000 0.457 51 N N 1.864 120.575 118.700 0.018 0.000 3.194 51 N HA 0.464 5.205 4.740 0.002 0.000 0.271 51 N C -0.795 174.716 175.510 0.002 0.000 1.308 51 N CA -0.026 53.028 53.050 0.006 0.000 1.042 51 N CB 0.984 39.476 38.487 0.008 0.000 1.310 51 N HN 0.630 nan 8.380 nan 0.000 0.502 52 A N 0.114 122.928 122.820 -0.010 0.000 2.435 52 A HA 0.674 4.995 4.320 0.002 0.000 0.304 52 A C -0.104 177.431 177.584 -0.082 0.000 1.064 52 A CA -0.604 51.418 52.037 -0.025 0.000 0.727 52 A CB 0.966 19.964 19.000 -0.003 0.000 1.284 52 A HN 0.198 nan 8.150 nan 0.000 0.415 53 T N 1.564 116.030 114.554 -0.146 0.000 2.794 53 T HA 0.411 4.762 4.350 0.002 0.000 0.296 53 T C -0.049 174.378 174.700 -0.454 0.000 0.949 53 T CA -0.024 61.878 62.100 -0.330 0.000 1.101 53 T CB 0.587 69.160 68.868 -0.492 0.000 0.905 53 T HN 0.449 nan 8.240 nan 0.000 0.516 54 V N 5.528 125.220 119.914 -0.369 0.000 2.339 54 V HA 0.240 4.361 4.120 0.002 0.000 0.261 54 V C -0.511 175.408 176.094 -0.293 0.000 1.058 54 V CA -0.807 61.338 62.300 -0.258 0.000 0.897 54 V CB -0.869 30.881 31.823 -0.121 0.000 1.052 54 V HN 0.711 nan 8.190 nan 0.000 0.480 55 Y N 6.492 126.799 120.300 0.011 0.000 2.304 55 Y HA 0.320 4.871 4.550 0.002 0.000 0.327 55 Y C -1.292 174.613 175.900 0.009 0.000 1.209 55 Y CA -2.271 55.835 58.100 0.011 0.000 1.299 55 Y CB 0.522 38.990 38.460 0.014 0.000 1.249 55 Y HN 0.410 nan 8.280 nan 0.000 0.519 56 P HA -0.029 nan 4.420 nan 0.000 0.225 56 P C -1.022 176.331 177.300 0.089 0.000 1.156 56 P CA 1.028 64.188 63.100 0.100 0.000 0.787 56 P CB 0.324 32.073 31.700 0.082 0.000 0.802 57 N N -3.004 115.759 118.700 0.106 0.000 2.823 57 N HA 0.076 4.817 4.740 0.002 0.000 0.251 57 N C 0.025 175.559 175.510 0.040 0.000 1.392 57 N CA -0.733 52.354 53.050 0.063 0.000 0.864 57 N CB -0.009 38.500 38.487 0.038 0.000 1.481 57 N HN -0.354 nan 8.380 nan 0.000 0.508 58 D N 0.307 120.723 120.400 0.027 0.000 2.133 58 D HA -0.241 4.400 4.640 0.002 0.000 0.192 58 D C 0.332 176.600 176.300 -0.054 0.000 1.001 58 D CA 1.894 55.895 54.000 0.002 0.000 0.844 58 D CB -0.703 40.108 40.800 0.018 0.000 0.944 58 D HN 0.714 nan 8.370 nan 0.000 0.447 59 D N 0.595 120.966 120.400 -0.049 0.000 2.104 59 D HA -0.152 4.489 4.640 0.002 0.000 0.194 59 D C 2.218 178.432 176.300 -0.144 0.000 0.994 59 D CA 2.417 56.374 54.000 -0.072 0.000 0.830 59 D CB -0.311 40.464 40.800 -0.041 0.000 0.959 59 D HN 0.374 nan 8.370 nan 0.000 0.452 60 S N -0.286 115.308 115.700 -0.176 0.000 2.453 60 S HA -0.038 4.433 4.470 0.002 0.000 0.231 60 S C 1.887 175.977 174.600 -0.851 0.000 1.005 60 S CA 0.159 58.169 58.200 -0.318 0.000 0.949 60 S CB -0.340 62.781 63.200 -0.131 0.000 0.774 60 S HN 0.262 nan 8.310 nan 0.000 0.510 61 L N 0.803 121.581 121.223 -0.740 0.000 2.049 61 L HA 0.225 4.566 4.340 0.002 0.000 0.203 61 L C 2.270 178.921 176.870 -0.366 0.000 1.074 61 L CA 0.970 55.332 54.840 -0.797 0.000 0.749 61 L CB -0.258 41.716 42.059 -0.142 0.000 0.907 61 L HN 0.258 nan 8.230 nan 0.000 0.439 62 L N -0.229 120.872 121.223 -0.204 0.000 2.191 62 L HA -0.185 4.156 4.340 0.002 0.000 0.212 62 L C 2.772 179.565 176.870 -0.128 0.000 1.103 62 L CA 0.841 55.611 54.840 -0.115 0.000 0.769 62 L CB -0.992 41.025 42.059 -0.071 0.000 0.908 62 L HN 0.367 nan 8.230 nan 0.000 0.438 63 A N -0.306 122.404 122.820 -0.183 0.000 1.859 63 A HA -0.238 4.083 4.320 0.002 0.000 0.217 63 A C 1.155 178.667 177.584 -0.121 0.000 1.198 63 A CA 1.236 53.185 52.037 -0.147 0.000 0.629 63 A CB -0.632 18.267 19.000 -0.168 0.000 0.830 63 A HN 0.392 nan 8.150 nan 0.000 0.446 64 D N 0.109 120.405 120.400 -0.175 0.000 2.583 64 D HA -0.031 4.610 4.640 0.002 0.000 0.232 64 D C 0.567 176.858 176.300 -0.014 0.000 1.128 64 D CA 0.565 54.536 54.000 -0.047 0.000 0.859 64 D CB 0.385 41.212 40.800 0.045 0.000 1.169 64 D HN 0.518 nan 8.370 nan 0.000 0.481 65 E N 2.407 122.613 120.200 0.010 0.000 2.481 65 E HA -0.027 4.324 4.350 0.002 0.000 0.198 65 E C 1.069 177.683 176.600 0.023 0.000 1.027 65 E CA -0.186 56.218 56.400 0.007 0.000 0.900 65 E CB 0.229 29.930 29.700 0.001 0.000 0.993 65 E HN 0.424 nan 8.360 nan 0.000 0.482 66 N N 0.795 119.521 118.700 0.043 0.000 2.043 66 N HA -0.126 4.615 4.740 0.002 0.000 0.193 66 N C 0.752 176.294 175.510 0.052 0.000 1.037 66 N CA 1.014 54.095 53.050 0.052 0.000 0.851 66 N CB 0.100 38.631 38.487 0.073 0.000 1.027 66 N HN 0.040 nan 8.380 nan 0.000 0.422 67 V N 0.523 120.473 119.914 0.061 0.000 2.488 67 V HA 0.231 4.352 4.120 0.002 0.000 0.277 67 V C -0.356 175.767 176.094 0.048 0.000 1.046 67 V CA -0.287 62.053 62.300 0.066 0.000 0.986 67 V CB 1.202 33.075 31.823 0.083 0.000 0.989 67 V HN 0.250 nan 8.190 nan 0.000 0.475 68 D N 3.827 124.267 120.400 0.066 0.000 2.433 68 D HA 0.531 5.172 4.640 0.002 0.000 0.211 68 D C 0.383 176.760 176.300 0.128 0.000 1.114 68 D CA 0.726 54.760 54.000 0.058 0.000 0.837 68 D CB 0.636 41.474 40.800 0.063 0.000 0.984 68 D HN 1.046 nan 8.370 nan 0.000 0.505 69 A N 0.472 123.393 122.820 0.168 0.000 2.517 69 A HA 0.618 4.939 4.320 0.002 0.000 0.297 69 A C -1.043 176.675 177.584 0.224 0.000 1.050 69 A CA -0.830 51.370 52.037 0.272 0.000 0.694 69 A CB 1.670 20.894 19.000 0.374 0.000 1.277 69 A HN 0.323 nan 8.150 nan 0.000 0.400 70 V N 0.401 120.449 119.914 0.223 0.000 2.495 70 V HA 0.721 4.842 4.120 0.002 0.000 0.298 70 V C -0.348 175.814 176.094 0.112 0.000 1.031 70 V CA -0.838 61.547 62.300 0.141 0.000 0.871 70 V CB 1.334 33.211 31.823 0.090 0.000 0.988 70 V HN 0.742 nan 8.190 nan 0.000 0.432 71 L N 4.736 126.005 121.223 0.076 0.000 2.325 71 L HA 0.375 4.716 4.340 0.002 0.000 0.284 71 L C -0.234 176.644 176.870 0.013 0.000 1.089 71 L CA -0.369 54.499 54.840 0.048 0.000 0.836 71 L CB 1.368 43.455 42.059 0.046 0.000 1.184 71 L HN 0.560 nan 8.230 nan 0.000 0.444 72 V N 3.314 123.182 119.914 -0.077 0.000 2.353 72 V HA 0.202 4.323 4.120 0.002 0.000 0.264 72 V C 0.735 176.718 176.094 -0.185 0.000 1.049 72 V CA -0.057 62.157 62.300 -0.142 0.000 0.896 72 V CB 0.917 32.588 31.823 -0.253 0.000 1.025 72 V HN 0.914 nan 8.190 nan 0.000 0.475 73 T N -0.180 114.379 114.554 0.009 0.000 3.967 73 T HA 0.299 4.650 4.350 0.002 0.000 0.262 73 T C 0.153 174.959 174.700 0.176 0.000 0.966 73 T CA 0.050 62.224 62.100 0.125 0.000 1.169 73 T CB 0.263 69.225 68.868 0.158 0.000 1.038 73 T HN 0.624 nan 8.240 nan 0.000 0.541 74 S N -0.567 115.294 115.700 0.269 0.000 2.713 74 S HA 0.721 5.192 4.470 0.002 0.000 0.296 74 S C 0.203 174.907 174.600 0.173 0.000 1.114 74 S CA -1.258 57.018 58.200 0.127 0.000 0.997 74 S CB 0.057 63.306 63.200 0.082 0.000 1.249 74 S HN 0.593 nan 8.310 nan 0.000 0.534 75 W N 0.281 121.557 121.300 -0.039 0.000 2.649 75 W HA 0.072 4.733 4.660 0.002 0.000 0.339 75 W C 1.876 178.108 176.519 -0.478 0.000 1.181 75 W CA 0.082 57.328 57.345 -0.166 0.000 1.426 75 W CB 0.207 29.599 29.460 -0.113 0.000 1.218 75 W HN 0.988 nan 8.180 nan 0.000 0.603 76 G N 0.760 109.553 108.800 -0.012 0.000 2.422 76 G HA2 -0.166 3.795 3.960 0.002 0.000 0.218 76 G HA3 -0.166 3.795 3.960 0.002 0.000 0.218 76 G C -1.308 173.398 174.900 -0.323 0.000 1.140 76 G CA 1.049 45.962 45.100 -0.312 0.000 0.775 76 G HN 0.360 nan 8.290 nan 0.000 0.545 77 P HA 0.227 nan 4.420 nan 0.000 0.229 77 P C 1.372 178.653 177.300 -0.031 0.000 1.160 77 P CA 0.817 63.850 63.100 -0.112 0.000 0.855 77 P CB 0.304 31.935 31.700 -0.115 0.000 0.898 78 A N -0.908 121.919 122.820 0.012 0.000 2.223 78 A HA -0.040 4.281 4.320 0.002 0.000 0.222 78 A C 1.322 179.015 177.584 0.182 0.000 1.317 78 A CA 0.520 52.616 52.037 0.098 0.000 0.985 78 A CB -1.683 17.410 19.000 0.155 0.000 0.858 78 A HN 0.274 nan 8.150 nan 0.000 0.496 79 H N -1.653 117.443 119.070 0.044 0.000 2.334 79 H HA 0.011 4.568 4.556 0.002 0.000 0.315 79 H C 2.043 177.375 175.328 0.006 0.000 1.056 79 H CA 0.562 56.620 56.048 0.016 0.000 1.418 79 H CB 0.107 29.865 29.762 -0.007 0.000 1.464 79 H HN 0.634 nan 8.280 nan 0.000 0.587 80 E N 1.088 121.377 120.200 0.149 0.000 2.136 80 E HA -0.278 4.073 4.350 0.002 0.000 0.202 80 E C 2.328 178.965 176.600 0.061 0.000 1.019 80 E CA 1.586 58.032 56.400 0.078 0.000 0.819 80 E CB -0.053 29.679 29.700 0.054 0.000 0.739 80 E HN 0.263 nan 8.360 nan 0.000 0.458 81 S N -0.263 115.475 115.700 0.064 0.000 2.365 81 S HA -0.201 4.270 4.470 0.002 0.000 0.221 81 S C 2.177 176.805 174.600 0.046 0.000 1.037 81 S CA 2.233 60.463 58.200 0.050 0.000 1.060 81 S CB -0.496 62.735 63.200 0.052 0.000 0.974 81 S HN 0.342 nan 8.310 nan 0.000 0.427 82 S N 0.682 116.417 115.700 0.059 0.000 2.382 82 S HA -0.028 4.443 4.470 0.002 0.000 0.228 82 S C 1.956 176.570 174.600 0.024 0.000 1.027 82 S CA 1.214 59.439 58.200 0.042 0.000 0.991 82 S CB -0.612 62.620 63.200 0.054 0.000 0.823 82 S HN 0.419 nan 8.310 nan 0.000 0.469 83 V N 2.302 122.228 119.914 0.020 0.000 2.261 83 V HA -0.168 3.953 4.120 0.002 0.000 0.246 83 V C 2.248 178.357 176.094 0.025 0.000 1.047 83 V CA 1.591 63.896 62.300 0.009 0.000 1.015 83 V CB -0.728 31.092 31.823 -0.004 0.000 0.642 83 V HN 0.417 nan 8.190 nan 0.000 0.446 84 L N -0.496 120.744 121.223 0.029 0.000 2.043 84 L HA -0.263 4.078 4.340 0.002 0.000 0.212 84 L C 2.647 179.529 176.870 0.019 0.000 1.075 84 L CA 1.869 56.726 54.840 0.028 0.000 0.752 84 L CB -0.635 41.441 42.059 0.028 0.000 0.891 84 L HN 0.358 nan 8.230 nan 0.000 0.432 85 K N 0.012 120.421 120.400 0.015 0.000 1.991 85 K HA -0.182 4.139 4.320 0.002 0.000 0.212 85 K C 2.124 178.725 176.600 0.001 0.000 1.049 85 K CA 1.594 57.884 56.287 0.005 0.000 0.932 85 K CB -0.401 32.100 32.500 0.002 0.000 0.717 85 K HN 0.284 nan 8.250 nan 0.000 0.441 86 A N 1.312 124.137 122.820 0.007 0.000 2.125 86 A HA -0.099 4.222 4.320 0.002 0.000 0.219 86 A C 2.015 179.604 177.584 0.008 0.000 1.156 86 A CA 1.084 53.126 52.037 0.008 0.000 0.671 86 A CB -0.648 18.366 19.000 0.024 0.000 0.794 86 A HN 0.213 nan 8.150 nan 0.000 0.459 87 I N -1.075 119.506 120.570 0.018 0.000 2.406 87 I HA -0.196 3.975 4.170 0.002 0.000 0.249 87 I C 2.299 178.416 176.117 -0.001 0.000 1.122 87 I CA 1.312 62.626 61.300 0.022 0.000 1.431 87 I CB -0.306 37.720 38.000 0.044 0.000 1.087 87 I HN 0.270 nan 8.210 nan 0.000 0.424 88 K N 1.305 121.702 120.400 -0.005 0.000 2.103 88 K HA 0.026 4.347 4.320 0.002 0.000 0.204 88 K C 2.073 178.657 176.600 -0.027 0.000 1.052 88 K CA 1.175 57.453 56.287 -0.015 0.000 0.945 88 K CB -0.202 32.291 32.500 -0.012 0.000 0.722 88 K HN 0.208 nan 8.250 nan 0.000 0.443 89 A N 1.018 123.821 122.820 -0.028 0.000 2.259 89 A HA -0.144 4.177 4.320 0.002 0.000 0.212 89 A C 0.266 177.815 177.584 -0.057 0.000 1.178 89 A CA 0.717 52.730 52.037 -0.040 0.000 0.734 89 A CB -0.203 18.774 19.000 -0.038 0.000 0.774 89 A HN 0.325 nan 8.150 nan 0.000 0.481 90 Q N -1.475 118.287 119.800 -0.064 0.000 2.494 90 Q HA -0.159 4.182 4.340 0.002 0.000 0.272 90 Q C -0.568 175.322 176.000 -0.183 0.000 1.145 90 Q CA 1.139 56.878 55.803 -0.106 0.000 0.943 90 Q CB -1.387 27.292 28.738 -0.097 0.000 1.338 90 Q HN 0.706 nan 8.270 nan 0.000 0.492 91 K N -0.073 120.242 120.400 -0.141 0.000 2.132 91 K HA 0.454 4.775 4.320 0.002 0.000 0.241 91 K C 0.025 176.531 176.600 -0.157 0.000 1.000 91 K CA -0.602 55.587 56.287 -0.165 0.000 0.911 91 K CB 0.373 32.855 32.500 -0.031 0.000 1.093 91 K HN -0.054 nan 8.250 nan 0.000 0.460 92 Y N -0.048 120.313 120.300 0.102 0.000 2.350 92 Y HA 0.230 4.781 4.550 0.002 0.000 0.340 92 Y C 0.282 176.373 175.900 0.318 0.000 1.006 92 Y CA -0.670 57.540 58.100 0.183 0.000 1.166 92 Y CB 1.225 39.735 38.460 0.084 0.000 1.168 92 Y HN 0.110 nan 8.280 nan 0.000 0.502 93 V N 6.684 126.874 119.914 0.460 0.000 2.384 93 V HA 0.446 4.567 4.120 0.002 0.000 0.287 93 V C -1.400 174.798 176.094 0.173 0.000 1.020 93 V CA -0.947 61.511 62.300 0.264 0.000 0.850 93 V CB 0.699 32.589 31.823 0.110 0.000 0.987 93 V HN 0.568 nan 8.190 nan 0.000 0.436 94 F N 7.764 127.548 119.950 -0.278 0.000 2.385 94 F HA 0.607 5.135 4.527 0.002 0.000 0.360 94 F C -0.122 175.452 175.800 -0.377 0.000 1.122 94 F CA -0.518 57.112 58.000 -0.616 0.000 1.090 94 F CB 0.804 39.066 39.000 -1.231 0.000 1.150 94 F HN 0.638 nan 8.300 nan 0.000 0.472 95 C N 7.976 126.668 119.300 -1.014 0.000 2.281 95 C HA 0.437 4.898 4.460 0.002 0.000 0.323 95 C C -0.033 174.370 174.990 -0.978 0.000 1.270 95 C CA -0.609 57.916 59.018 -0.821 0.000 1.559 95 C CB -0.250 27.190 27.740 -0.499 0.000 2.239 95 C HN 0.803 nan 8.230 nan 0.000 0.488 96 E N 2.596 122.358 120.200 -0.729 0.000 2.398 96 E HA 0.119 4.470 4.350 0.002 0.000 0.263 96 E C 0.279 176.730 176.600 -0.248 0.000 1.046 96 E CA 0.204 56.380 56.400 -0.375 0.000 0.908 96 E CB 1.247 30.923 29.700 -0.039 0.000 0.963 96 E HN 0.756 nan 8.360 nan 0.000 0.431 97 V N 1.092 120.891 119.914 -0.191 0.000 2.740 97 V HA 0.237 4.358 4.120 0.002 0.000 0.303 97 V C -2.132 173.989 176.094 0.044 0.000 1.054 97 V CA -1.266 60.928 62.300 -0.177 0.000 1.106 97 V CB 0.085 31.756 31.823 -0.253 0.000 0.957 97 V HN 0.476 nan 8.190 nan 0.000 0.486 98 P HA 0.333 nan 4.420 nan 0.000 0.281 98 P C 0.523 177.834 177.300 0.019 0.000 1.264 98 P CA -0.786 62.301 63.100 -0.020 0.000 0.824 98 P CB 1.105 32.796 31.700 -0.015 0.000 1.092 99 L N 0.526 121.704 121.223 -0.075 0.000 1.989 99 L HA 0.102 4.443 4.340 0.002 0.000 0.211 99 L C 0.614 177.504 176.870 0.032 0.000 1.071 99 L CA 2.162 56.963 54.840 -0.064 0.000 0.749 99 L CB -1.322 40.703 42.059 -0.056 0.000 0.890 99 L HN 0.579 nan 8.230 nan 0.000 0.431 100 A N -3.261 119.579 122.820 0.034 0.000 2.594 100 A HA 0.476 4.797 4.320 0.002 0.000 0.295 100 A C 0.811 178.399 177.584 0.006 0.000 1.071 100 A CA 0.158 52.220 52.037 0.042 0.000 0.685 100 A CB 0.339 19.363 19.000 0.041 0.000 1.285 100 A HN 0.284 nan 8.150 nan 0.000 0.405 101 T N -1.425 113.119 114.554 -0.018 0.000 2.915 101 T HA 0.058 4.409 4.350 0.002 0.000 0.269 101 T C 0.880 175.558 174.700 -0.037 0.000 1.071 101 T CA 1.804 63.876 62.100 -0.046 0.000 1.132 101 T CB -0.813 68.008 68.868 -0.078 0.000 0.878 101 T HN 1.375 nan 8.240 nan 0.000 0.479 102 T N -1.369 113.175 114.554 -0.016 0.000 2.855 102 T HA 0.805 5.156 4.350 0.002 0.000 0.281 102 T C 1.439 176.150 174.700 0.018 0.000 1.007 102 T CA -0.471 61.624 62.100 -0.008 0.000 1.009 102 T CB 1.825 70.692 68.868 -0.003 0.000 0.983 102 T HN 0.114 nan 8.240 nan 0.000 0.455 103 A N 1.886 124.718 122.820 0.020 0.000 1.940 103 A HA -0.147 4.174 4.320 0.002 0.000 0.219 103 A C 2.282 179.956 177.584 0.149 0.000 1.176 103 A CA 1.682 53.761 52.037 0.071 0.000 0.631 103 A CB -0.731 18.291 19.000 0.035 0.000 0.814 103 A HN 0.984 nan 8.150 nan 0.000 0.446 104 E N -0.233 120.020 120.200 0.089 0.000 2.152 104 E HA -0.059 4.292 4.350 0.002 0.000 0.192 104 E C 1.990 178.621 176.600 0.050 0.000 0.983 104 E CA 1.204 57.645 56.400 0.068 0.000 0.818 104 E CB -1.020 28.706 29.700 0.043 0.000 0.758 104 E HN 0.411 nan 8.360 nan 0.000 0.467 105 G N 1.223 110.051 108.800 0.046 0.000 2.450 105 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 105 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 105 G C 1.706 176.637 174.900 0.052 0.000 1.130 105 G CA 1.074 46.198 45.100 0.040 0.000 0.760 105 G HN 0.397 nan 8.290 nan 0.000 0.557 106 C N -0.398 118.947 119.300 0.075 0.000 2.457 106 C HA 0.102 4.563 4.460 0.002 0.000 0.278 106 C C 2.715 177.740 174.990 0.058 0.000 1.309 106 C CA 1.077 60.150 59.018 0.092 0.000 1.735 106 C CB -0.469 27.366 27.740 0.159 0.000 1.992 106 C HN 0.474 nan 8.230 nan 0.000 0.493 107 M N 0.982 120.588 119.600 0.010 0.000 2.175 107 M HA -0.058 4.423 4.480 0.002 0.000 0.264 107 M C 2.252 178.552 176.300 -0.000 0.000 1.063 107 M CA 1.525 56.773 55.300 -0.086 0.000 1.119 107 M CB -0.746 31.778 32.600 -0.128 0.000 1.377 107 M HN 0.255 nan 8.290 nan 0.000 0.415 108 R N -0.549 119.964 120.500 0.021 0.000 2.120 108 R HA -0.078 4.263 4.340 0.002 0.000 0.234 108 R C 2.127 178.457 176.300 0.049 0.000 1.123 108 R CA 1.605 57.724 56.100 0.031 0.000 0.975 108 R CB -0.584 29.732 30.300 0.028 0.000 0.866 108 R HN 0.427 nan 8.270 nan 0.000 0.446 109 I N 0.253 120.860 120.570 0.062 0.000 2.353 109 I HA -0.191 3.980 4.170 0.002 0.000 0.248 109 I C 2.230 178.428 176.117 0.135 0.000 1.119 109 I CA 0.843 62.195 61.300 0.086 0.000 1.417 109 I CB -0.244 37.804 38.000 0.080 0.000 1.078 109 I HN -0.045 nan 8.210 nan 0.000 0.421 110 V N 1.087 121.096 119.914 0.157 0.000 2.261 110 V HA -0.291 3.830 4.120 0.002 0.000 0.246 110 V C 2.364 178.590 176.094 0.221 0.000 1.047 110 V CA 1.987 64.446 62.300 0.265 0.000 1.015 110 V CB -0.730 31.267 31.823 0.288 0.000 0.642 110 V HN 0.402 nan 8.190 nan 0.000 0.446 111 E N -0.320 119.955 120.200 0.125 0.000 2.097 111 E HA -0.234 4.117 4.350 0.002 0.000 0.196 111 E C 2.365 178.991 176.600 0.043 0.000 1.000 111 E CA 1.436 57.877 56.400 0.069 0.000 0.804 111 E CB -0.140 29.581 29.700 0.035 0.000 0.740 111 E HN 0.553 nan 8.360 nan 0.000 0.454 112 E N 0.491 120.723 120.200 0.054 0.000 2.058 112 E HA -0.242 4.109 4.350 0.002 0.000 0.194 112 E C 2.002 178.625 176.600 0.039 0.000 0.997 112 E CA 1.052 57.473 56.400 0.035 0.000 0.801 112 E CB -0.247 29.479 29.700 0.043 0.000 0.746 112 E HN 0.386 nan 8.360 nan 0.000 0.450 113 E N 0.514 120.781 120.200 0.112 0.000 2.153 113 E HA -0.143 4.208 4.350 0.002 0.000 0.194 113 E C 2.230 178.864 176.600 0.057 0.000 0.988 113 E CA 0.549 57.051 56.400 0.169 0.000 0.811 113 E CB -0.079 29.814 29.700 0.322 0.000 0.746 113 E HN 0.200 nan 8.360 nan 0.000 0.466 114 I N 0.878 121.422 120.570 -0.044 0.000 2.179 114 I HA -0.309 3.862 4.170 0.002 0.000 0.242 114 I C 2.379 178.166 176.117 -0.550 0.000 1.088 114 I CA 1.327 62.316 61.300 -0.518 0.000 1.357 114 I CB -0.192 37.680 38.000 -0.213 0.000 1.051 114 I HN 0.088 nan 8.210 nan 0.000 0.409 115 K N 0.482 120.729 120.400 -0.254 0.000 1.978 115 K HA -0.150 4.171 4.320 0.002 0.000 0.214 115 K C 1.761 178.246 176.600 -0.191 0.000 1.049 115 K CA 1.471 57.642 56.287 -0.194 0.000 0.939 115 K CB -0.516 31.922 32.500 -0.103 0.000 0.721 115 K HN 0.093 nan 8.250 nan 0.000 0.441 116 V N 0.769 120.608 119.914 -0.126 0.000 3.244 116 V HA -0.161 3.960 4.120 0.002 0.000 0.273 116 V C 1.622 177.669 176.094 -0.079 0.000 1.180 116 V CA 1.580 63.834 62.300 -0.075 0.000 1.182 116 V CB -1.467 30.345 31.823 -0.018 0.000 0.796 116 V HN 0.750 nan 8.190 nan 0.000 0.543 117 G N 0.879 109.557 108.800 -0.204 0.000 2.377 117 G HA2 -0.355 3.606 3.960 0.002 0.000 0.250 117 G HA3 -0.355 3.606 3.960 0.002 0.000 0.250 117 G C 0.348 175.284 174.900 0.061 0.000 1.039 117 G CA 0.833 45.829 45.100 -0.174 0.000 0.625 117 G HN 0.785 nan 8.290 nan 0.000 0.526 118 K N -0.590 119.920 120.400 0.184 0.000 2.480 118 K HA 0.755 5.076 4.320 0.002 0.000 0.258 118 K C -0.395 176.401 176.600 0.327 0.000 0.990 118 K CA -1.253 55.209 56.287 0.293 0.000 0.857 118 K CB 1.536 34.141 32.500 0.176 0.000 1.384 118 K HN 0.106 nan 8.250 nan 0.000 0.446 119 R N 1.615 122.251 120.500 0.226 0.000 2.351 119 R HA 0.145 4.487 4.340 0.002 0.000 0.318 119 R C 0.159 176.618 176.300 0.264 0.000 1.055 119 R CA 0.093 56.306 56.100 0.189 0.000 0.968 119 R CB 0.079 30.424 30.300 0.076 0.000 0.974 119 R HN 0.559 nan 8.270 nan 0.000 0.439 120 L N 2.240 123.641 121.223 0.297 0.000 2.817 120 L HA 0.250 4.591 4.340 0.002 0.000 0.248 120 L C -0.174 176.915 176.870 0.364 0.000 1.133 120 L CA -0.170 54.911 54.840 0.402 0.000 0.935 120 L CB 0.733 42.955 42.059 0.272 0.000 1.266 120 L HN 0.230 nan 8.230 nan 0.000 0.535 121 V N 1.312 121.391 119.914 0.276 0.000 2.350 121 V HA 0.292 4.413 4.120 0.002 0.000 0.276 121 V C -0.302 175.910 176.094 0.197 0.000 1.028 121 V CA -0.218 62.209 62.300 0.212 0.000 0.860 121 V CB 1.410 33.332 31.823 0.166 0.000 0.990 121 V HN 0.213 nan 8.190 nan 0.000 0.453 122 Q N 3.767 123.670 119.800 0.171 0.000 2.333 122 Q HA 0.557 4.898 4.340 0.002 0.000 0.268 122 Q C -1.303 174.610 176.000 -0.145 0.000 1.007 122 Q CA -0.530 55.355 55.803 0.137 0.000 0.810 122 Q CB 2.222 31.176 28.738 0.359 0.000 1.264 122 Q HN 0.605 nan 8.270 nan 0.000 0.452 123 V N 2.504 122.329 119.914 -0.149 0.000 2.498 123 V HA 0.281 4.402 4.120 0.002 0.000 0.279 123 V C 1.100 176.963 176.094 -0.385 0.000 1.048 123 V CA -0.227 61.840 62.300 -0.389 0.000 0.967 123 V CB 1.388 32.997 31.823 -0.356 0.000 0.988 123 V HN 0.969 nan 8.190 nan 0.000 0.473 124 G N 3.821 112.240 108.800 -0.635 0.000 3.325 124 G HA2 0.070 4.031 3.960 0.002 0.000 0.242 124 G HA3 0.070 4.031 3.960 0.002 0.000 0.242 124 G C 0.008 174.931 174.900 0.038 0.000 1.120 124 G CA -0.146 44.834 45.100 -0.200 0.000 1.778 124 G HN 0.487 nan 8.290 nan 0.000 0.610 125 F N 2.125 122.136 119.950 0.101 0.000 2.619 125 F HA 0.153 4.681 4.527 0.002 0.000 0.350 125 F C 1.928 177.742 175.800 0.024 0.000 1.259 125 F CA -1.428 56.620 58.000 0.079 0.000 1.204 125 F CB 0.701 39.677 39.000 -0.039 0.000 1.556 125 F HN 0.274 nan 8.300 nan 0.000 0.650 126 M N 0.570 120.332 119.600 0.270 0.000 2.296 126 M HA -0.112 4.369 4.480 0.002 0.000 0.265 126 M C 1.695 177.958 176.300 -0.062 0.000 1.064 126 M CA 1.453 56.870 55.300 0.195 0.000 1.109 126 M CB -1.105 31.613 32.600 0.196 0.000 1.396 126 M HN 0.373 nan 8.290 nan 0.000 0.430 127 R N 0.952 121.276 120.500 -0.293 0.000 2.185 127 R HA -0.112 4.229 4.340 0.002 0.000 0.247 127 R C 2.156 178.308 176.300 -0.247 0.000 1.159 127 R CA 1.730 57.583 56.100 -0.411 0.000 0.988 127 R CB -0.554 29.365 30.300 -0.635 0.000 0.871 127 R HN 0.586 nan 8.270 nan 0.000 0.458 128 R N -0.735 119.514 120.500 -0.418 0.000 2.316 128 R HA -0.093 4.248 4.340 0.002 0.000 0.202 128 R C 0.606 176.594 176.300 -0.520 0.000 1.029 128 R CA 0.835 56.502 56.100 -0.722 0.000 1.018 128 R CB 0.150 29.575 30.300 -1.458 0.000 0.888 128 R HN 0.334 nan 8.270 nan 0.000 0.471 129 Y N -0.670 119.639 120.300 0.015 0.000 2.481 129 Y HA 0.162 4.713 4.550 0.002 0.000 0.247 129 Y C 0.095 176.083 175.900 0.147 0.000 1.151 129 Y CA -1.299 56.849 58.100 0.080 0.000 1.238 129 Y CB 0.239 38.730 38.460 0.052 0.000 1.179 129 Y HN -0.049 nan 8.280 nan 0.000 0.524 130 D N 0.016 120.608 120.400 0.320 0.000 2.389 130 D HA 0.048 4.689 4.640 0.002 0.000 0.247 130 D C 1.343 177.826 176.300 0.305 0.000 1.128 130 D CA 0.556 54.779 54.000 0.372 0.000 0.884 130 D CB 1.202 42.379 40.800 0.628 0.000 1.194 130 D HN 0.161 nan 8.370 nan 0.000 0.441 131 S N 2.231 118.054 115.700 0.205 0.000 2.382 131 S HA -0.108 4.363 4.470 0.002 0.000 0.228 131 S C 2.125 176.795 174.600 0.117 0.000 1.027 131 S CA 0.655 58.943 58.200 0.146 0.000 0.991 131 S CB -0.804 62.452 63.200 0.093 0.000 0.823 131 S HN 0.618 nan 8.310 nan 0.000 0.469 132 G N 1.033 109.884 108.800 0.086 0.000 2.586 132 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 132 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 132 G C 1.199 176.104 174.900 0.009 0.000 1.216 132 G CA 1.202 46.296 45.100 -0.011 0.000 0.786 132 G HN 0.575 nan 8.290 nan 0.000 0.583 133 Y N 0.546 120.936 120.300 0.151 0.000 2.333 133 Y HA -0.065 4.486 4.550 0.002 0.000 0.290 133 Y C 3.040 179.028 175.900 0.147 0.000 1.144 133 Y CA 0.861 59.060 58.100 0.166 0.000 1.228 133 Y CB -0.284 38.329 38.460 0.255 0.000 0.985 133 Y HN 0.060 nan 8.280 nan 0.000 0.542 134 V N -0.438 119.660 119.914 0.306 0.000 2.453 134 V HA -0.289 3.832 4.120 0.002 0.000 0.247 134 V C 1.995 178.148 176.094 0.097 0.000 1.048 134 V CA 1.789 64.224 62.300 0.225 0.000 1.049 134 V CB -0.628 31.325 31.823 0.216 0.000 0.672 134 V HN 0.395 nan 8.190 nan 0.000 0.457 135 Q N -0.294 119.548 119.800 0.070 0.000 2.079 135 Q HA -0.126 4.215 4.340 0.002 0.000 0.200 135 Q C 2.325 178.316 176.000 -0.014 0.000 0.974 135 Q CA 1.467 57.282 55.803 0.020 0.000 0.840 135 Q CB -0.242 28.501 28.738 0.009 0.000 0.898 135 Q HN 0.532 nan 8.270 nan 0.000 0.430 136 L N 0.596 121.807 121.223 -0.019 0.000 1.989 136 L HA -0.254 4.087 4.340 0.002 0.000 0.211 136 L C 2.490 179.300 176.870 -0.100 0.000 1.071 136 L CA 1.293 56.104 54.840 -0.049 0.000 0.749 136 L CB -0.420 41.620 42.059 -0.031 0.000 0.890 136 L HN 0.125 nan 8.230 nan 0.000 0.431 137 K N 0.680 120.994 120.400 -0.144 0.000 2.034 137 K HA -0.289 4.032 4.320 0.002 0.000 0.214 137 K C 1.914 178.396 176.600 -0.198 0.000 1.051 137 K CA 2.065 58.170 56.287 -0.304 0.000 0.931 137 K CB -0.327 31.887 32.500 -0.478 0.000 0.715 137 K HN 0.203 nan 8.250 nan 0.000 0.446 138 E N -0.452 119.686 120.200 -0.102 0.000 2.065 138 E HA -0.250 4.101 4.350 0.002 0.000 0.201 138 E C 1.754 178.306 176.600 -0.079 0.000 1.016 138 E CA 2.083 58.444 56.400 -0.065 0.000 0.818 138 E CB -0.533 29.155 29.700 -0.020 0.000 0.749 138 E HN 0.409 nan 8.360 nan 0.000 0.453 139 A N 0.282 123.058 122.820 -0.073 0.000 1.877 139 A HA -0.147 4.174 4.320 0.002 0.000 0.216 139 A C 2.321 179.842 177.584 -0.105 0.000 1.186 139 A CA 1.496 53.492 52.037 -0.067 0.000 0.620 139 A CB -0.777 18.193 19.000 -0.050 0.000 0.822 139 A HN 0.352 nan 8.150 nan 0.000 0.443 140 L N -0.504 120.634 121.223 -0.142 0.000 2.083 140 L HA -0.201 4.140 4.340 0.002 0.000 0.209 140 L C 1.900 178.590 176.870 -0.299 0.000 1.083 140 L CA 1.422 56.147 54.840 -0.191 0.000 0.752 140 L CB -0.559 41.380 42.059 -0.199 0.000 0.899 140 L HN 0.306 nan 8.230 nan 0.000 0.433 141 D N -0.388 119.851 120.400 -0.269 0.000 2.264 141 D HA -0.125 4.516 4.640 0.002 0.000 0.208 141 D C 1.621 177.738 176.300 -0.306 0.000 0.966 141 D CA 0.857 54.683 54.000 -0.290 0.000 0.864 141 D CB -0.107 40.592 40.800 -0.168 0.000 0.933 141 D HN 0.257 nan 8.370 nan 0.000 0.499 142 N N 0.012 118.597 118.700 -0.192 0.000 2.280 142 N HA -0.040 4.701 4.740 0.002 0.000 0.192 142 N C -0.186 175.367 175.510 0.072 0.000 1.109 142 N CA 0.112 53.144 53.050 -0.030 0.000 0.855 142 N CB 0.271 38.758 38.487 0.001 0.000 0.974 142 N HN 0.305 nan 8.380 nan 0.000 0.482 143 H N -1.819 117.235 119.070 -0.027 0.000 3.080 143 H HA -0.130 4.427 4.556 0.002 0.000 0.254 143 H C 1.501 176.818 175.328 -0.018 0.000 1.179 143 H CA 0.502 56.537 56.048 -0.023 0.000 1.144 143 H CB -1.756 27.996 29.762 -0.017 0.000 1.261 143 H HN -0.012 nan 8.280 nan 0.000 0.333 144 V N 1.542 121.484 119.914 0.047 0.000 2.250 144 V HA -0.276 3.845 4.120 0.002 0.000 0.253 144 V C 2.510 178.621 176.094 0.027 0.000 1.065 144 V CA 2.688 65.005 62.300 0.029 0.000 1.039 144 V CB -0.433 31.391 31.823 0.001 0.000 0.647 144 V HN 0.657 nan 8.190 nan 0.000 0.446 145 I N -1.984 118.594 120.570 0.015 0.000 3.861 145 I HA 0.557 4.728 4.170 0.002 0.000 0.329 145 I C 1.016 177.148 176.117 0.024 0.000 1.321 145 I CA 0.464 61.773 61.300 0.014 0.000 1.126 145 I CB -0.618 37.383 38.000 0.001 0.000 1.018 145 I HN 0.371 nan 8.210 nan 0.000 0.407 146 G N 2.190 111.020 108.800 0.050 0.000 2.552 146 G HA2 -0.260 3.701 3.960 0.002 0.000 0.265 146 G HA3 -0.260 3.701 3.960 0.002 0.000 0.265 146 G C -0.321 174.611 174.900 0.053 0.000 1.234 146 G CA -0.082 45.059 45.100 0.068 0.000 0.944 146 G HN 0.525 nan 8.290 nan 0.000 0.568 147 E N 2.303 122.530 120.200 0.044 0.000 2.265 147 E HA 0.299 4.650 4.350 0.002 0.000 0.272 147 E C -2.054 174.552 176.600 0.010 0.000 1.067 147 E CA -1.255 55.162 56.400 0.029 0.000 0.900 147 E CB 0.838 30.555 29.700 0.028 0.000 1.017 147 E HN 0.147 nan 8.360 nan 0.000 0.431 148 P HA -0.028 nan 4.420 nan 0.000 0.265 148 P C 0.247 177.542 177.300 -0.008 0.000 1.193 148 P CA 0.479 63.571 63.100 -0.012 0.000 0.765 148 P CB 0.581 32.267 31.700 -0.023 0.000 0.823 149 L N 1.403 122.618 121.223 -0.014 0.000 2.663 149 L HA 0.344 4.685 4.340 0.002 0.000 0.218 149 L C 0.854 177.701 176.870 -0.038 0.000 1.043 149 L CA 0.477 55.308 54.840 -0.015 0.000 0.876 149 L CB -0.004 42.052 42.059 -0.005 0.000 1.263 149 L HN 0.333 nan 8.230 nan 0.000 0.486 150 M N -0.206 119.354 119.600 -0.068 0.000 2.618 150 M HA 0.530 5.011 4.480 0.002 0.000 0.281 150 M C -1.518 174.652 176.300 -0.216 0.000 1.267 150 M CA -0.266 54.940 55.300 -0.156 0.000 0.845 150 M CB 3.671 36.149 32.600 -0.204 0.000 1.732 150 M HN -0.152 nan 8.290 nan 0.000 0.461 151 I N 1.005 121.387 120.570 -0.314 0.000 2.569 151 I HA 0.404 4.575 4.170 0.002 0.000 0.290 151 I C -1.227 174.661 176.117 -0.382 0.000 1.088 151 I CA -0.784 60.366 61.300 -0.251 0.000 1.047 151 I CB 1.966 39.916 38.000 -0.083 0.000 1.237 151 I HN 0.597 nan 8.210 nan 0.000 0.421 152 H N 4.811 123.892 119.070 0.019 0.000 2.529 152 H HA 0.633 5.190 4.556 0.002 0.000 0.348 152 H C -0.824 174.522 175.328 0.029 0.000 1.079 152 H CA -0.580 55.478 56.048 0.016 0.000 1.198 152 H CB 2.140 31.908 29.762 0.010 0.000 1.521 152 H HN 0.805 nan 8.280 nan 0.000 0.514 153 C N 0.994 120.377 119.300 0.139 0.000 3.311 153 C HA 0.959 5.420 4.460 0.002 0.000 0.325 153 C C -0.703 174.351 174.990 0.106 0.000 1.352 153 C CA -0.912 58.175 59.018 0.116 0.000 1.308 153 C CB 1.022 28.834 27.740 0.119 0.000 1.619 153 C HN 1.003 nan 8.230 nan 0.000 0.469 154 A N 0.137 123.020 122.820 0.106 0.000 2.486 154 A HA 0.843 5.164 4.320 0.002 0.000 0.300 154 A C -1.460 176.194 177.584 0.116 0.000 1.048 154 A CA -0.234 51.868 52.037 0.108 0.000 0.696 154 A CB 1.133 20.188 19.000 0.093 0.000 1.278 154 A HN 1.350 nan 8.150 nan 0.000 0.405 155 H N 1.381 120.462 119.070 0.019 0.000 2.800 155 H HA 0.626 5.183 4.556 0.002 0.000 0.322 155 H C -0.474 174.798 175.328 -0.093 0.000 0.979 155 H CA -0.528 55.498 56.048 -0.038 0.000 1.277 155 H CB 0.588 30.371 29.762 0.036 0.000 1.484 155 H HN 0.682 nan 8.280 nan 0.000 0.512 156 R N 3.734 124.188 120.500 -0.077 0.000 2.750 156 R HA 0.335 4.676 4.340 0.002 0.000 0.281 156 R C -1.198 174.943 176.300 -0.266 0.000 0.972 156 R CA -1.134 54.879 56.100 -0.145 0.000 0.912 156 R CB 2.156 32.349 30.300 -0.178 0.000 1.187 156 R HN 0.582 nan 8.270 nan 0.000 0.464 157 N N 1.344 119.919 118.700 -0.208 0.000 2.264 157 N HA 0.334 5.075 4.740 0.002 0.000 0.288 157 N C -2.395 172.991 175.510 -0.207 0.000 1.094 157 N CA -1.678 51.336 53.050 -0.060 0.000 0.817 157 N CB 2.514 41.044 38.487 0.072 0.000 1.604 157 N HN 0.072 nan 8.380 nan 0.000 0.473 158 P HA -0.042 nan 4.420 nan 0.000 0.211 158 P C -0.211 176.993 177.300 -0.160 0.000 1.179 158 P CA 1.274 64.271 63.100 -0.171 0.000 0.910 158 P CB 0.149 31.808 31.700 -0.069 0.000 0.785 159 T N -2.402 112.094 114.554 -0.096 0.000 2.816 159 T HA 0.531 4.882 4.350 0.002 0.000 0.299 159 T C -1.462 173.184 174.700 -0.091 0.000 1.230 159 T CA -0.732 61.313 62.100 -0.092 0.000 1.007 159 T CB 1.028 69.870 68.868 -0.045 0.000 1.289 159 T HN -0.186 nan 8.240 nan 0.000 0.508 160 V N -0.237 119.614 119.914 -0.104 0.000 3.158 160 V HA 1.042 5.163 4.120 0.002 0.000 0.311 160 V C 0.730 176.833 176.094 0.014 0.000 1.181 160 V CA -0.599 61.640 62.300 -0.102 0.000 1.054 160 V CB 1.180 32.803 31.823 -0.333 0.000 1.085 160 V HN 1.033 nan 8.190 nan 0.000 0.446 161 G N -0.121 108.731 108.800 0.086 0.000 2.535 161 G HA2 0.378 4.339 3.960 0.002 0.000 0.282 161 G HA3 0.378 4.339 3.960 0.002 0.000 0.282 161 G C -0.067 174.937 174.900 0.173 0.000 1.350 161 G CA 0.222 45.395 45.100 0.122 0.000 1.039 161 G HN 0.834 nan 8.290 nan 0.000 0.509 162 D N -0.617 119.883 120.400 0.166 0.000 2.277 162 D HA -0.076 4.565 4.640 0.002 0.000 0.208 162 D C 1.730 178.156 176.300 0.211 0.000 0.962 162 D CA 0.868 55.001 54.000 0.221 0.000 0.865 162 D CB -0.107 40.776 40.800 0.138 0.000 0.939 162 D HN 0.472 nan 8.370 nan 0.000 0.510 163 N N -0.619 118.177 118.700 0.159 0.000 2.461 163 N HA -0.081 4.660 4.740 0.002 0.000 0.188 163 N C -0.393 175.194 175.510 0.128 0.000 1.134 163 N CA -0.099 53.008 53.050 0.096 0.000 0.878 163 N CB -0.441 38.090 38.487 0.074 0.000 0.972 163 N HN 0.212 nan 8.380 nan 0.000 0.456 164 Y N 1.807 122.186 120.300 0.131 0.000 2.367 164 Y HA 0.327 4.879 4.550 0.002 0.000 0.342 164 Y C 0.173 176.181 175.900 0.181 0.000 0.979 164 Y CA -0.827 57.337 58.100 0.107 0.000 1.161 164 Y CB 0.649 39.149 38.460 0.066 0.000 1.155 164 Y HN 0.099 nan 8.280 nan 0.000 0.503 165 T N 0.123 114.561 114.554 -0.194 0.000 2.932 165 T HA 0.202 4.553 4.350 0.002 0.000 0.289 165 T C 0.940 175.597 174.700 -0.071 0.000 1.039 165 T CA -0.558 61.540 62.100 -0.004 0.000 1.024 165 T CB 1.594 70.425 68.868 -0.061 0.000 1.090 165 T HN 0.555 nan 8.240 nan 0.000 0.496 166 T N 1.314 115.902 114.554 0.056 0.000 2.918 166 T HA -0.126 4.225 4.350 0.002 0.000 0.271 166 T C 1.489 176.206 174.700 0.027 0.000 1.104 166 T CA 1.806 63.956 62.100 0.083 0.000 1.114 166 T CB -0.414 68.519 68.868 0.108 0.000 0.855 166 T HN 0.881 nan 8.240 nan 0.000 0.518 167 D N 0.299 120.666 120.400 -0.055 0.000 2.338 167 D HA 0.039 4.680 4.640 0.002 0.000 0.208 167 D C 1.922 178.138 176.300 -0.139 0.000 0.997 167 D CA 0.184 54.139 54.000 -0.074 0.000 0.880 167 D CB -0.467 40.285 40.800 -0.079 0.000 0.980 167 D HN 0.336 nan 8.370 nan 0.000 0.509 168 M N 0.984 120.421 119.600 -0.273 0.000 2.267 168 M HA -0.070 4.411 4.480 0.002 0.000 0.263 168 M C 2.395 178.575 176.300 -0.200 0.000 1.063 168 M CA 1.484 56.549 55.300 -0.391 0.000 1.090 168 M CB -0.242 31.816 32.600 -0.903 0.000 1.392 168 M HN 0.123 nan 8.290 nan 0.000 0.422 169 A N 0.121 122.906 122.820 -0.058 0.000 1.986 169 A HA -0.125 4.196 4.320 0.002 0.000 0.220 169 A C 1.947 179.521 177.584 -0.018 0.000 1.171 169 A CA 2.076 54.164 52.037 0.086 0.000 0.640 169 A CB -0.838 18.236 19.000 0.124 0.000 0.811 169 A HN 0.459 nan 8.150 nan 0.000 0.451 170 V N -4.229 115.653 119.914 -0.053 0.000 3.660 170 V HA 0.182 4.304 4.120 0.002 0.000 0.276 170 V C 1.707 177.751 176.094 -0.083 0.000 1.317 170 V CA 0.663 62.920 62.300 -0.071 0.000 1.097 170 V CB -0.005 31.774 31.823 -0.074 0.000 0.863 170 V HN 0.144 nan 8.190 nan 0.000 0.438 171 V N 0.325 120.184 119.914 -0.093 0.000 2.735 171 V HA 0.080 4.201 4.120 0.002 0.000 0.234 171 V C 2.120 178.154 176.094 -0.101 0.000 1.121 171 V CA 1.650 63.890 62.300 -0.100 0.000 1.160 171 V CB 0.192 31.944 31.823 -0.118 0.000 0.908 171 V HN 0.386 nan 8.190 nan 0.000 0.495 172 D N -0.217 120.122 120.400 -0.101 0.000 2.194 172 D HA -0.058 4.583 4.640 0.002 0.000 0.204 172 D C 1.932 178.205 176.300 -0.045 0.000 0.964 172 D CA 1.558 55.516 54.000 -0.070 0.000 0.846 172 D CB 0.163 40.931 40.800 -0.053 0.000 0.962 172 D HN 0.397 nan 8.370 nan 0.000 0.490 173 T N 0.433 114.954 114.554 -0.056 0.000 3.146 173 T HA 0.052 4.403 4.350 0.002 0.000 0.235 173 T C 1.679 176.302 174.700 -0.128 0.000 0.985 173 T CA -0.251 61.768 62.100 -0.134 0.000 1.265 173 T CB -0.259 68.484 68.868 -0.208 0.000 0.946 173 T HN -0.052 nan 8.240 nan 0.000 0.418 174 L N 2.320 123.480 121.223 -0.105 0.000 2.549 174 L HA 0.130 4.471 4.340 0.002 0.000 0.229 174 L C 2.174 179.030 176.870 -0.022 0.000 1.158 174 L CA 0.703 55.522 54.840 -0.036 0.000 0.842 174 L CB -0.485 41.542 42.059 -0.052 0.000 0.952 174 L HN 0.094 nan 8.230 nan 0.000 0.452 175 V N -0.347 119.521 119.914 -0.076 0.000 2.332 175 V HA -0.368 3.753 4.120 0.002 0.000 0.248 175 V C 2.276 178.283 176.094 -0.145 0.000 1.055 175 V CA 2.403 64.631 62.300 -0.119 0.000 1.038 175 V CB -0.422 31.314 31.823 -0.145 0.000 0.651 175 V HN 0.733 nan 8.190 nan 0.000 0.450 176 H N -0.046 119.065 119.070 0.068 0.000 2.353 176 H HA -0.136 4.421 4.556 0.002 0.000 0.300 176 H C 2.313 177.577 175.328 -0.108 0.000 1.090 176 H CA 1.908 57.947 56.048 -0.014 0.000 1.327 176 H CB -0.112 29.702 29.762 0.087 0.000 1.383 176 H HN 0.450 nan 8.280 nan 0.000 0.508 177 E N 0.700 120.978 120.200 0.130 0.000 2.058 177 E HA -0.144 4.207 4.350 0.002 0.000 0.194 177 E C 2.126 178.754 176.600 0.047 0.000 0.997 177 E CA 1.095 57.548 56.400 0.087 0.000 0.801 177 E CB -0.221 29.551 29.700 0.121 0.000 0.746 177 E HN 0.473 nan 8.360 nan 0.000 0.450 178 I N 0.723 121.298 120.570 0.007 0.000 2.264 178 I HA -0.289 3.882 4.170 0.002 0.000 0.248 178 I C 2.078 178.293 176.117 0.162 0.000 1.111 178 I CA 1.511 62.853 61.300 0.070 0.000 1.382 178 I CB -0.234 37.757 38.000 -0.015 0.000 1.060 178 I HN 0.150 nan 8.210 nan 0.000 0.418 179 D N 0.400 120.694 120.400 -0.176 0.000 2.085 179 D HA -0.167 4.474 4.640 0.002 0.000 0.199 179 D C 2.189 178.391 176.300 -0.164 0.000 0.981 179 D CA 1.101 54.889 54.000 -0.353 0.000 0.834 179 D CB -0.035 39.926 40.800 -1.399 0.000 0.992 179 D HN 0.022 nan 8.370 nan 0.000 0.457 180 V N 0.270 120.067 119.914 -0.194 0.000 2.490 180 V HA -0.159 3.962 4.120 0.002 0.000 0.250 180 V C 2.354 178.485 176.094 0.061 0.000 1.061 180 V CA 1.322 63.567 62.300 -0.092 0.000 1.064 180 V CB -0.396 31.226 31.823 -0.336 0.000 0.670 180 V HN 0.309 nan 8.190 nan 0.000 0.461 181 L N 0.393 121.684 121.223 0.114 0.000 1.994 181 L HA -0.176 4.165 4.340 0.002 0.000 0.208 181 L C 2.696 179.668 176.870 0.170 0.000 1.071 181 L CA 2.180 57.129 54.840 0.181 0.000 0.745 181 L CB -1.033 41.167 42.059 0.234 0.000 0.892 181 L HN 0.612 nan 8.230 nan 0.000 0.431 182 H N -1.842 117.292 119.070 0.106 0.000 2.462 182 H HA -0.237 4.320 4.556 0.002 0.000 0.292 182 H C 2.050 177.369 175.328 -0.015 0.000 1.049 182 H CA 1.135 57.122 56.048 -0.102 0.000 1.334 182 H CB -0.839 28.571 29.762 -0.587 0.000 1.404 182 H HN 0.499 nan 8.280 nan 0.000 0.544 183 W N 2.235 123.059 121.300 -0.792 0.000 2.318 183 W HA -0.158 4.503 4.660 0.002 0.000 0.313 183 W C 2.140 178.512 176.519 -0.244 0.000 1.221 183 W CA 1.533 58.554 57.345 -0.540 0.000 1.266 183 W CB -0.844 28.348 29.460 -0.447 0.000 1.150 183 W HN 0.169 nan 8.180 nan 0.000 0.496 184 L N 0.182 121.189 121.223 -0.361 0.000 2.005 184 L HA -0.205 4.136 4.340 0.002 0.000 0.207 184 L C 2.471 179.149 176.870 -0.320 0.000 1.072 184 L CA 1.939 56.487 54.840 -0.487 0.000 0.744 184 L CB -1.034 40.895 42.059 -0.216 0.000 0.895 184 L HN 0.004 nan 8.230 nan 0.000 0.433 185 V N -3.708 116.109 119.914 -0.161 0.000 3.129 185 V HA 0.037 4.158 4.120 0.002 0.000 0.259 185 V C 0.792 176.833 176.094 -0.087 0.000 1.116 185 V CA 0.598 62.839 62.300 -0.097 0.000 1.127 185 V CB -1.092 30.720 31.823 -0.018 0.000 0.742 185 V HN 0.745 nan 8.190 nan 0.000 0.474 186 N N 1.005 119.644 118.700 -0.101 0.000 2.681 186 N HA -0.179 4.562 4.740 0.002 0.000 0.259 186 N C -0.864 174.641 175.510 -0.008 0.000 1.066 186 N CA 1.096 54.115 53.050 -0.053 0.000 0.717 186 N CB -1.398 37.050 38.487 -0.064 0.000 0.885 186 N HN 0.849 nan 8.380 nan 0.000 0.547 187 D N -0.317 120.086 120.400 0.005 0.000 2.599 187 D HA 0.367 5.008 4.640 0.002 0.000 0.252 187 D C -1.363 174.899 176.300 -0.063 0.000 1.232 187 D CA -0.408 53.593 54.000 0.002 0.000 0.819 187 D CB 1.095 41.907 40.800 0.020 0.000 1.401 187 D HN 0.162 nan 8.370 nan 0.000 0.429 188 D N 0.834 121.190 120.400 -0.074 0.000 2.163 188 D HA 0.201 4.842 4.640 0.002 0.000 0.248 188 D C -0.126 176.111 176.300 -0.106 0.000 1.035 188 D CA -0.242 53.645 54.000 -0.188 0.000 0.872 188 D CB 0.723 41.478 40.800 -0.075 0.000 1.183 188 D HN 0.244 nan 8.370 nan 0.000 0.445 189 Y N 0.817 121.066 120.300 -0.086 0.000 2.497 189 Y HA 0.050 4.601 4.550 0.002 0.000 0.334 189 Y C 1.701 177.562 175.900 -0.064 0.000 1.199 189 Y CA -0.111 57.940 58.100 -0.081 0.000 1.425 189 Y CB 0.633 39.018 38.460 -0.125 0.000 1.291 189 Y HN 0.521 nan 8.280 nan 0.000 0.562 190 E N 0.388 120.663 120.200 0.125 0.000 2.474 190 E HA 0.168 4.519 4.350 0.002 0.000 0.215 190 E C -0.806 175.808 176.600 0.023 0.000 0.867 190 E CA 0.363 56.795 56.400 0.054 0.000 1.135 190 E CB 0.572 30.298 29.700 0.044 0.000 1.147 190 E HN 0.559 nan 8.360 nan 0.000 0.534 191 S N 0.046 115.750 115.700 0.007 0.000 2.548 191 S HA 0.444 4.915 4.470 0.002 0.000 0.278 191 S C -0.558 174.005 174.600 -0.062 0.000 1.150 191 S CA -0.638 57.548 58.200 -0.024 0.000 0.907 191 S CB 1.236 64.426 63.200 -0.017 0.000 1.108 191 S HN 0.226 nan 8.310 nan 0.000 0.459 192 V N -0.343 119.527 119.914 -0.073 0.000 3.096 192 V HA 0.897 5.018 4.120 0.002 0.000 0.319 192 V C -0.412 175.640 176.094 -0.071 0.000 1.082 192 V CA -0.568 61.674 62.300 -0.097 0.000 1.022 192 V CB 1.508 33.262 31.823 -0.115 0.000 1.103 192 V HN 1.227 nan 8.190 nan 0.000 0.455 193 Q N 1.117 120.870 119.800 -0.078 0.000 2.476 193 Q HA 0.459 4.800 4.340 0.002 0.000 0.236 193 Q C -2.032 173.919 176.000 -0.081 0.000 0.844 193 Q CA -0.424 55.343 55.803 -0.060 0.000 0.972 193 Q CB 2.196 30.907 28.738 -0.045 0.000 1.498 193 Q HN 0.829 nan 8.270 nan 0.000 0.454 194 V N 4.915 124.776 119.914 -0.088 0.000 2.834 194 V HA 0.503 4.624 4.120 0.002 0.000 0.301 194 V C 0.178 176.193 176.094 -0.132 0.000 1.066 194 V CA 0.006 62.211 62.300 -0.158 0.000 1.052 194 V CB 1.364 33.058 31.823 -0.215 0.000 1.021 194 V HN 0.673 nan 8.190 nan 0.000 0.480 195 I N 3.328 123.772 120.570 -0.210 0.000 2.548 195 I HA 0.341 4.512 4.170 0.002 0.000 0.287 195 I C -1.478 174.534 176.117 -0.174 0.000 1.103 195 I CA -0.491 60.746 61.300 -0.104 0.000 1.049 195 I CB 1.847 39.813 38.000 -0.057 0.000 1.232 195 I HN 0.489 nan 8.210 nan 0.000 0.429 196 Y N 6.354 126.640 120.300 -0.023 0.000 2.350 196 Y HA 0.431 4.982 4.550 0.002 0.000 0.340 196 Y C -1.908 173.971 175.900 -0.036 0.000 1.006 196 Y CA -1.743 56.340 58.100 -0.028 0.000 1.166 196 Y CB 0.562 39.008 38.460 -0.023 0.000 1.168 196 Y HN 0.377 nan 8.280 nan 0.000 0.502 197 P HA 0.189 nan 4.420 nan 0.000 0.282 197 P C -0.860 176.452 177.300 0.020 0.000 1.287 197 P CA -1.145 61.964 63.100 0.015 0.000 0.792 197 P CB 0.674 32.345 31.700 -0.048 0.000 1.163 198 K N 0.546 120.940 120.400 -0.010 0.000 2.578 198 K HA -0.130 4.191 4.320 0.002 0.000 0.279 198 K C 0.308 176.894 176.600 -0.024 0.000 0.983 198 K CA 0.603 56.880 56.287 -0.016 0.000 1.078 198 K CB 0.069 32.553 32.500 -0.027 0.000 0.852 198 K HN 0.253 nan 8.250 nan 0.000 0.490 199 K N 2.003 122.398 120.400 -0.008 0.000 2.326 199 K HA 0.018 4.339 4.320 0.002 0.000 0.275 199 K C -0.360 176.235 176.600 -0.009 0.000 1.018 199 K CA -0.163 56.123 56.287 -0.003 0.000 0.962 199 K CB 1.025 33.527 32.500 0.003 0.000 0.953 199 K HN 0.527 nan 8.250 nan 0.000 0.475 200 S N 2.014 117.716 115.700 0.004 0.000 2.601 200 S HA 0.091 4.562 4.470 0.002 0.000 0.271 200 S C 0.870 175.507 174.600 0.062 0.000 1.305 200 S CA -0.466 57.759 58.200 0.043 0.000 1.022 200 S CB 0.732 64.021 63.200 0.149 0.000 0.940 200 S HN 0.731 nan 8.310 nan 0.000 0.525 201 K N 2.776 123.216 120.400 0.067 0.000 2.366 201 K HA 0.047 4.368 4.320 0.002 0.000 0.198 201 K C 0.719 177.353 176.600 0.056 0.000 1.044 201 K CA 0.807 57.124 56.287 0.051 0.000 0.973 201 K CB -0.209 32.318 32.500 0.045 0.000 0.767 201 K HN 0.428 nan 8.250 nan 0.000 0.475 202 N N 1.269 120.020 118.700 0.085 0.000 2.424 202 N HA 0.042 4.783 4.740 0.002 0.000 0.178 202 N C 0.235 175.773 175.510 0.047 0.000 1.060 202 N CA 0.529 53.617 53.050 0.064 0.000 0.901 202 N CB 0.279 38.806 38.487 0.067 0.000 0.979 202 N HN 0.284 nan 8.380 nan 0.000 0.451 203 A N 1.267 124.127 122.820 0.067 0.000 2.401 203 A HA 0.400 4.721 4.320 0.002 0.000 0.259 203 A C 0.574 178.145 177.584 -0.022 0.000 1.103 203 A CA -0.413 51.641 52.037 0.028 0.000 0.789 203 A CB 0.267 19.302 19.000 0.058 0.000 1.035 203 A HN 0.159 nan 8.150 nan 0.000 0.491 204 L N 2.670 123.842 121.223 -0.085 0.000 2.474 204 L HA 0.126 4.467 4.340 0.002 0.000 0.259 204 L C -1.221 175.561 176.870 -0.146 0.000 1.232 204 L CA -1.330 53.437 54.840 -0.121 0.000 0.821 204 L CB 0.366 42.309 42.059 -0.193 0.000 1.108 204 L HN 0.531 nan 8.230 nan 0.000 0.495 205 P HA -0.147 nan 4.420 nan 0.000 0.217 205 P C 1.071 178.360 177.300 -0.017 0.000 1.151 205 P CA 1.226 64.313 63.100 -0.022 0.000 0.828 205 P CB -0.095 31.622 31.700 0.028 0.000 0.788 206 H N -1.482 117.603 119.070 0.025 0.000 2.556 206 H HA 0.127 4.684 4.556 0.002 0.000 0.268 206 H C 0.121 175.468 175.328 0.030 0.000 0.996 206 H CA -0.063 55.996 56.048 0.018 0.000 1.157 206 H CB -0.179 29.593 29.762 0.016 0.000 1.355 206 H HN 0.088 nan 8.280 nan 0.000 0.597 207 L N 1.329 122.420 121.223 -0.220 0.000 2.362 207 L HA 0.362 4.703 4.340 0.002 0.000 0.275 207 L C -0.888 175.988 176.870 0.010 0.000 0.998 207 L CA -1.033 53.762 54.840 -0.075 0.000 0.820 207 L CB 2.178 44.152 42.059 -0.143 0.000 1.270 207 L HN -0.082 nan 8.230 nan 0.000 0.415 208 K N 3.761 124.215 120.400 0.090 0.000 2.267 208 K HA 0.414 4.736 4.320 0.002 0.000 0.282 208 K C -1.298 175.428 176.600 0.210 0.000 1.078 208 K CA -0.254 56.124 56.287 0.151 0.000 0.903 208 K CB 0.563 33.183 32.500 0.200 0.000 1.111 208 K HN 0.529 nan 8.250 nan 0.000 0.475 209 D N 3.949 124.440 120.400 0.151 0.000 2.891 209 D HA 0.269 4.910 4.640 0.002 0.000 0.224 209 D C -2.660 173.666 176.300 0.043 0.000 1.321 209 D CA -1.710 52.375 54.000 0.142 0.000 0.929 209 D CB 1.949 42.856 40.800 0.178 0.000 1.551 209 D HN 0.105 nan 8.370 nan 0.000 0.574 210 P HA 0.406 nan 4.420 nan 0.000 0.323 210 P C -1.185 176.103 177.300 -0.021 0.000 1.309 210 P CA -0.311 62.752 63.100 -0.060 0.000 0.739 210 P CB 0.419 31.950 31.700 -0.282 0.000 1.454 211 Q N -1.411 118.343 119.800 -0.077 0.000 2.468 211 Q HA 0.473 4.814 4.340 0.002 0.000 0.263 211 Q C -1.184 174.720 176.000 -0.160 0.000 0.979 211 Q CA -0.727 54.953 55.803 -0.205 0.000 0.932 211 Q CB 0.627 29.133 28.738 -0.387 0.000 1.462 211 Q HN 0.109 nan 8.270 nan 0.000 0.403 212 I N 1.289 121.757 120.570 -0.169 0.000 2.970 212 I HA 0.575 4.746 4.170 0.002 0.000 0.310 212 I C -0.066 175.964 176.117 -0.145 0.000 1.010 212 I CA -1.068 60.165 61.300 -0.112 0.000 1.228 212 I CB 1.620 39.574 38.000 -0.078 0.000 1.433 212 I HN 0.527 nan 8.210 nan 0.000 0.573 213 V N 3.918 123.770 119.914 -0.105 0.000 2.697 213 V HA 0.281 4.402 4.120 0.002 0.000 0.300 213 V C -0.417 175.618 176.094 -0.099 0.000 1.115 213 V CA -0.593 61.636 62.300 -0.118 0.000 0.912 213 V CB 2.319 34.067 31.823 -0.124 0.000 1.024 213 V HN 0.421 nan 8.190 nan 0.000 0.431 214 V N 6.177 126.034 119.914 -0.096 0.000 2.435 214 V HA 0.598 4.719 4.120 0.002 0.000 0.290 214 V C -0.289 175.740 176.094 -0.108 0.000 1.030 214 V CA -0.449 61.800 62.300 -0.085 0.000 0.881 214 V CB 1.929 33.717 31.823 -0.058 0.000 0.983 214 V HN 0.696 nan 8.190 nan 0.000 0.445 215 I N 3.888 124.383 120.570 -0.126 0.000 2.468 215 I HA 0.419 4.590 4.170 0.002 0.000 0.285 215 I C 0.021 176.079 176.117 -0.099 0.000 1.039 215 I CA -0.441 60.760 61.300 -0.164 0.000 1.074 215 I CB 1.904 39.706 38.000 -0.329 0.000 1.228 215 I HN 0.624 nan 8.210 nan 0.000 0.436 216 E N 3.926 124.094 120.200 -0.053 0.000 2.318 216 E HA 0.451 4.802 4.350 0.002 0.000 0.265 216 E C -0.151 176.477 176.600 0.047 0.000 1.069 216 E CA -0.443 55.953 56.400 -0.006 0.000 0.893 216 E CB 1.779 31.479 29.700 -0.001 0.000 1.076 216 E HN 0.635 nan 8.360 nan 0.000 0.414 217 T N -2.010 112.590 114.554 0.076 0.000 2.905 217 T HA 0.280 4.631 4.350 0.002 0.000 0.283 217 T C 0.948 175.688 174.700 0.066 0.000 1.031 217 T CA -0.935 61.238 62.100 0.122 0.000 1.002 217 T CB 1.267 70.223 68.868 0.147 0.000 1.200 217 T HN 0.264 nan 8.240 nan 0.000 0.560 218 K N 0.251 120.685 120.400 0.056 0.000 2.026 218 K HA -0.031 4.290 4.320 0.002 0.000 0.208 218 K C 2.428 179.047 176.600 0.031 0.000 1.048 218 K CA 1.524 57.834 56.287 0.038 0.000 0.929 218 K CB -0.993 31.527 32.500 0.033 0.000 0.713 218 K HN 0.776 nan 8.250 nan 0.000 0.439 219 G N 0.405 109.225 108.800 0.032 0.000 2.448 219 G HA2 -0.089 3.872 3.960 0.002 0.000 0.219 219 G HA3 -0.089 3.872 3.960 0.002 0.000 0.219 219 G C 1.034 175.946 174.900 0.021 0.000 1.127 219 G CA 1.168 46.283 45.100 0.025 0.000 0.766 219 G HN 0.506 nan 8.290 nan 0.000 0.552 220 G N -0.872 107.942 108.800 0.023 0.000 2.227 220 G HA2 -0.187 3.774 3.960 0.002 0.000 0.168 220 G HA3 -0.187 3.774 3.960 0.002 0.000 0.168 220 G C 0.317 175.223 174.900 0.010 0.000 1.006 220 G CA -0.179 44.930 45.100 0.015 0.000 0.684 220 G HN 0.400 nan 8.290 nan 0.000 0.489 221 I N 1.740 122.320 120.570 0.016 0.000 2.683 221 I HA 0.282 4.453 4.170 0.002 0.000 0.286 221 I C 0.582 176.697 176.117 -0.004 0.000 1.175 221 I CA 0.047 61.351 61.300 0.007 0.000 1.429 221 I CB 1.073 39.085 38.000 0.021 0.000 1.371 221 I HN -0.093 nan 8.210 nan 0.000 0.569 222 V N 7.879 127.773 119.914 -0.033 0.000 2.555 222 V HA 0.502 4.623 4.120 0.002 0.000 0.302 222 V C -0.103 175.936 176.094 -0.092 0.000 1.038 222 V CA -0.560 61.711 62.300 -0.049 0.000 0.887 222 V CB 1.977 33.775 31.823 -0.041 0.000 0.991 222 V HN 0.456 nan 8.190 nan 0.000 0.434 223 I N 5.238 125.754 120.570 -0.090 0.000 2.468 223 I HA 0.394 4.565 4.170 0.002 0.000 0.284 223 I C -0.409 175.656 176.117 -0.086 0.000 1.038 223 I CA -0.431 60.805 61.300 -0.108 0.000 1.083 223 I CB 1.623 39.565 38.000 -0.097 0.000 1.223 223 I HN 0.751 nan 8.210 nan 0.000 0.443 224 N N 5.854 124.517 118.700 -0.062 0.000 2.456 224 N HA 0.784 5.525 4.740 0.002 0.000 0.296 224 N C -0.982 174.537 175.510 0.016 0.000 1.102 224 N CA -0.686 52.359 53.050 -0.008 0.000 0.924 224 N CB 2.928 41.440 38.487 0.040 0.000 1.186 224 N HN 0.517 nan 8.380 nan 0.000 0.492 225 A N 0.992 123.812 122.820 0.000 0.000 2.414 225 A HA 0.258 4.579 4.320 0.002 0.000 0.286 225 A C -0.632 176.961 177.584 0.015 0.000 1.073 225 A CA -0.776 51.269 52.037 0.014 0.000 0.727 225 A CB 1.075 20.065 19.000 -0.016 0.000 1.215 225 A HN 0.810 nan 8.150 nan 0.000 0.430 226 E N 2.612 122.840 120.200 0.048 0.000 2.216 226 E HA 0.605 4.956 4.350 0.002 0.000 0.279 226 E C -1.351 175.296 176.600 0.078 0.000 0.997 226 E CA -0.447 55.981 56.400 0.047 0.000 0.817 226 E CB 0.808 30.548 29.700 0.065 0.000 1.096 226 E HN 0.550 nan 8.360 nan 0.000 0.393 227 I N 4.742 125.351 120.570 0.064 0.000 2.410 227 I HA 0.220 4.391 4.170 0.002 0.000 0.286 227 I C -1.359 174.857 176.117 0.166 0.000 1.009 227 I CA -0.794 60.561 61.300 0.093 0.000 1.111 227 I CB 1.353 39.371 38.000 0.031 0.000 1.262 227 I HN 0.449 nan 8.210 nan 0.000 0.443 228 Y N 7.338 127.642 120.300 0.006 0.000 2.344 228 Y HA 0.415 4.966 4.550 0.001 0.000 0.328 228 Y C 0.027 175.906 175.900 -0.034 0.000 1.067 228 Y CA -1.523 56.574 58.100 -0.005 0.000 1.247 228 Y CB 1.726 40.194 38.460 0.014 0.000 1.113 228 Y HN 0.352 nan 8.280 nan 0.000 0.465 229 V N 1.876 121.779 119.914 -0.018 0.000 3.542 229 V HA 0.380 4.501 4.120 0.002 0.000 0.296 229 V C -0.086 175.829 176.094 -0.298 0.000 1.364 229 V CA 0.564 62.738 62.300 -0.211 0.000 1.118 229 V CB -0.070 31.575 31.823 -0.297 0.000 0.972 229 V HN 0.765 nan 8.190 nan 0.000 0.430 230 N N 0.511 118.969 118.700 -0.404 0.000 2.497 230 N HA 0.157 4.898 4.740 0.002 0.000 0.284 230 N C 1.237 176.343 175.510 -0.672 0.000 1.459 230 N CA 0.695 53.537 53.050 -0.346 0.000 0.899 230 N CB 1.048 39.505 38.487 -0.049 0.000 1.316 230 N HN 0.779 nan 8.380 nan 0.000 0.500 231 C N 0.055 118.687 119.300 -1.113 0.000 2.472 231 C HA 0.172 4.633 4.460 0.002 0.000 0.278 231 C C 1.742 176.558 174.990 -0.290 0.000 1.447 231 C CA 0.286 58.705 59.018 -0.998 0.000 1.773 231 C CB -0.891 26.349 27.740 -0.833 0.000 1.793 231 C HN 0.671 nan 8.230 nan 0.000 0.544 232 K N -1.031 119.211 120.400 -0.263 0.000 3.483 232 K HA -0.363 3.958 4.320 0.002 0.000 0.288 232 K C 1.024 177.607 176.600 -0.029 0.000 0.894 232 K CA 2.081 58.315 56.287 -0.089 0.000 1.245 232 K CB -2.041 30.463 32.500 0.007 0.000 1.368 232 K HN 0.809 nan 8.250 nan 0.000 0.477 233 Y N -1.514 118.755 120.300 -0.052 0.000 2.397 233 Y HA 0.457 5.008 4.550 0.002 0.000 0.292 233 Y C 0.828 176.720 175.900 -0.013 0.000 1.115 233 Y CA 0.739 58.825 58.100 -0.024 0.000 1.208 233 Y CB 0.390 38.839 38.460 -0.018 0.000 1.046 233 Y HN 0.195 nan 8.280 nan 0.000 0.552 234 G N -0.968 107.501 108.800 -0.551 0.000 2.342 234 G HA2 0.232 4.193 3.960 0.002 0.000 0.297 234 G HA3 0.232 4.193 3.960 0.002 0.000 0.297 234 G C -2.461 172.252 174.900 -0.311 0.000 1.313 234 G CA -0.999 43.929 45.100 -0.286 0.000 0.830 234 G HN 0.203 nan 8.290 nan 0.000 0.506 235 Y N 1.263 121.455 120.300 -0.180 0.000 2.328 235 Y HA 0.642 5.193 4.550 0.002 0.000 0.337 235 Y C -0.987 174.859 175.900 -0.090 0.000 1.008 235 Y CA -0.414 57.621 58.100 -0.108 0.000 1.129 235 Y CB 1.850 40.321 38.460 0.017 0.000 1.185 235 Y HN 0.508 nan 8.280 nan 0.000 0.476 236 D N 6.239 126.317 120.400 -0.537 0.000 2.966 236 D HA 0.336 4.977 4.640 0.002 0.000 0.222 236 D C -1.719 174.381 176.300 -0.332 0.000 1.292 236 D CA -0.340 53.496 54.000 -0.273 0.000 0.907 236 D CB 1.350 42.124 40.800 -0.045 0.000 1.621 236 D HN 0.392 nan 8.370 nan 0.000 0.557 237 I N 3.230 123.674 120.570 -0.210 0.000 2.406 237 I HA 0.380 4.552 4.170 0.002 0.000 0.290 237 I C -0.276 175.824 176.117 -0.028 0.000 0.999 237 I CA -0.644 60.578 61.300 -0.129 0.000 1.124 237 I CB 1.480 39.477 38.000 -0.004 0.000 1.289 237 I HN 0.327 nan 8.210 nan 0.000 0.441 238 Q N 4.494 124.302 119.800 0.014 0.000 2.347 238 Q HA 0.484 4.825 4.340 0.002 0.000 0.271 238 Q C -1.196 174.838 176.000 0.058 0.000 1.064 238 Q CA -0.366 55.450 55.803 0.023 0.000 0.800 238 Q CB 3.324 32.080 28.738 0.031 0.000 1.304 238 Q HN 0.757 nan 8.270 nan 0.000 0.438 239 C N 2.066 121.385 119.300 0.032 0.000 2.705 239 C HA 0.506 4.967 4.460 0.002 0.000 0.369 239 C C -1.162 173.848 174.990 0.032 0.000 1.069 239 C CA -0.235 58.819 59.018 0.061 0.000 1.260 239 C CB 1.038 28.839 27.740 0.101 0.000 1.764 239 C HN 0.989 nan 8.230 nan 0.000 0.469 240 E N 5.425 125.666 120.200 0.069 0.000 2.224 240 E HA 0.645 4.996 4.350 0.002 0.000 0.265 240 E C -1.340 175.297 176.600 0.061 0.000 0.878 240 E CA -0.558 55.883 56.400 0.068 0.000 0.759 240 E CB 1.305 31.069 29.700 0.107 0.000 1.164 240 E HN 0.779 nan 8.360 nan 0.000 0.414 241 I N 4.911 125.498 120.570 0.029 0.000 2.354 241 I HA 0.236 4.407 4.170 0.002 0.000 0.286 241 I C -0.533 175.589 176.117 0.009 0.000 1.007 241 I CA -0.980 60.321 61.300 0.002 0.000 1.167 241 I CB 1.658 39.652 38.000 -0.009 0.000 1.320 241 I HN 0.313 nan 8.210 nan 0.000 0.458 242 V N 5.792 125.708 119.914 0.003 0.000 2.465 242 V HA 0.634 4.755 4.120 0.002 0.000 0.279 242 V C 0.762 176.857 176.094 0.002 0.000 1.045 242 V CA -0.261 62.050 62.300 0.020 0.000 0.938 242 V CB 1.070 32.922 31.823 0.048 0.000 0.986 242 V HN 0.890 nan 8.190 nan 0.000 0.467 243 G N 2.409 111.214 108.800 0.007 0.000 3.108 243 G HA2 0.485 4.446 3.960 0.002 0.000 0.268 243 G HA3 0.485 4.446 3.960 0.002 0.000 0.268 243 G C 0.229 175.136 174.900 0.011 0.000 1.361 243 G CA -0.347 44.756 45.100 0.005 0.000 1.047 243 G HN 0.624 nan 8.290 nan 0.000 0.540 244 E N -0.764 119.443 120.200 0.012 0.000 2.110 244 E HA -0.076 4.275 4.350 0.002 0.000 0.193 244 E C 0.549 177.157 176.600 0.013 0.000 0.988 244 E CA 1.290 57.698 56.400 0.013 0.000 0.804 244 E CB 0.241 29.950 29.700 0.015 0.000 0.745 244 E HN 0.346 nan 8.360 nan 0.000 0.458 245 D N -1.351 119.057 120.400 0.014 0.000 2.503 245 D HA 0.240 4.881 4.640 0.002 0.000 0.218 245 D C 0.086 176.393 176.300 0.012 0.000 1.183 245 D CA 0.250 54.258 54.000 0.013 0.000 0.827 245 D CB 1.488 42.296 40.800 0.014 0.000 1.034 245 D HN 0.159 nan 8.370 nan 0.000 0.510 246 G N -0.138 108.669 108.800 0.012 0.000 2.349 246 G HA2 0.490 4.451 3.960 0.002 0.000 0.294 246 G HA3 0.490 4.451 3.960 0.002 0.000 0.294 246 G C -1.821 173.085 174.900 0.011 0.000 1.380 246 G CA -0.757 44.349 45.100 0.010 0.000 0.811 246 G HN -0.016 nan 8.290 nan 0.000 0.519 247 I N 0.977 121.553 120.570 0.010 0.000 2.499 247 I HA 0.476 4.647 4.170 0.002 0.000 0.288 247 I C -0.258 175.861 176.117 0.003 0.000 1.048 247 I CA -0.874 60.433 61.300 0.012 0.000 1.062 247 I CB 1.981 39.994 38.000 0.022 0.000 1.238 247 I HN 0.651 nan 8.210 nan 0.000 0.426 248 I N 2.877 123.446 120.570 -0.002 0.000 2.603 248 I HA 0.716 4.887 4.170 0.002 0.000 0.300 248 I C -0.871 175.237 176.117 -0.014 0.000 1.017 248 I CA -0.652 60.641 61.300 -0.013 0.000 1.098 248 I CB 2.129 40.115 38.000 -0.024 0.000 1.279 248 I HN 0.573 nan 8.210 nan 0.000 0.437 249 K N 4.486 124.870 120.400 -0.027 0.000 2.527 249 K HA 0.508 4.829 4.320 0.002 0.000 0.260 249 K C -1.723 174.837 176.600 -0.067 0.000 0.937 249 K CA -0.812 55.456 56.287 -0.033 0.000 0.826 249 K CB 2.562 35.052 32.500 -0.016 0.000 1.359 249 K HN 0.736 nan 8.250 nan 0.000 0.434 250 L N 4.268 125.431 121.223 -0.099 0.000 2.426 250 L HA 0.376 4.717 4.340 0.002 0.000 0.271 250 L C -2.269 174.534 176.870 -0.113 0.000 1.169 250 L CA -0.860 53.883 54.840 -0.162 0.000 0.836 250 L CB 0.348 42.252 42.059 -0.259 0.000 1.112 250 L HN 0.616 nan 8.230 nan 0.000 0.465 251 P HA 0.232 nan 4.420 nan 0.000 0.277 251 P C -1.310 175.941 177.300 -0.081 0.000 1.271 251 P CA -0.531 62.521 63.100 -0.080 0.000 0.795 251 P CB 0.455 32.113 31.700 -0.069 0.000 1.101 252 E N 0.501 120.661 120.200 -0.067 0.000 2.277 252 E HA 0.287 4.638 4.350 0.002 0.000 0.274 252 E C -2.050 174.508 176.600 -0.070 0.000 1.022 252 E CA -1.800 54.561 56.400 -0.065 0.000 0.853 252 E CB -0.531 29.135 29.700 -0.057 0.000 1.086 252 E HN 0.303 nan 8.360 nan 0.000 0.397 253 P HA -0.055 nan 4.420 nan 0.000 0.259 253 P C -0.516 176.749 177.300 -0.058 0.000 1.163 253 P CA 0.465 63.518 63.100 -0.079 0.000 0.760 253 P CB 0.253 31.907 31.700 -0.077 0.000 0.762 254 S N 1.843 117.512 115.700 -0.050 0.000 2.626 254 S HA 0.153 4.625 4.470 0.002 0.000 0.303 254 S C 0.491 175.069 174.600 -0.036 0.000 1.256 254 S CA 0.374 58.551 58.200 -0.038 0.000 1.069 254 S CB -0.203 62.979 63.200 -0.029 0.000 0.807 254 S HN 0.517 nan 8.310 nan 0.000 0.500 255 S N 1.816 117.495 115.700 -0.035 0.000 2.546 255 S HA 0.575 5.046 4.470 0.002 0.000 0.274 255 S C -0.354 174.231 174.600 -0.024 0.000 1.121 255 S CA -1.081 57.100 58.200 -0.032 0.000 0.887 255 S CB 0.632 63.807 63.200 -0.042 0.000 1.094 255 S HN 0.647 nan 8.310 nan 0.000 0.474 256 I N 2.763 123.325 120.570 -0.013 0.000 2.556 256 I HA 0.478 4.649 4.170 0.002 0.000 0.284 256 I C 0.389 176.506 176.117 0.000 0.000 1.114 256 I CA -0.331 60.970 61.300 0.002 0.000 1.418 256 I CB 0.897 38.903 38.000 0.010 0.000 1.394 256 I HN 0.517 nan 8.210 nan 0.000 0.552 257 S N 7.043 122.759 115.700 0.026 0.000 2.584 257 S HA 0.634 5.105 4.470 0.002 0.000 0.273 257 S C -0.529 174.143 174.600 0.121 0.000 1.311 257 S CA -0.875 57.351 58.200 0.043 0.000 1.034 257 S CB 1.724 65.007 63.200 0.139 0.000 0.939 257 S HN 0.744 nan 8.310 nan 0.000 0.513 258 L N 1.772 123.074 121.223 0.131 0.000 2.381 258 L HA 0.647 4.988 4.340 0.002 0.000 0.268 258 L C -0.750 176.265 176.870 0.241 0.000 0.997 258 L CA -0.660 54.267 54.840 0.145 0.000 0.818 258 L CB 1.890 43.993 42.059 0.073 0.000 1.310 258 L HN 0.796 nan 8.230 nan 0.000 0.416 259 R N 4.456 125.052 120.500 0.162 0.000 2.275 259 R HA 0.612 4.953 4.340 0.002 0.000 0.326 259 R C -1.139 175.198 176.300 0.062 0.000 0.973 259 R CA -0.660 55.511 56.100 0.117 0.000 0.854 259 R CB 1.302 31.607 30.300 0.008 0.000 1.156 259 R HN 0.589 nan 8.270 nan 0.000 0.487 260 K N 1.805 122.243 120.400 0.063 0.000 2.572 260 K HA 0.082 4.403 4.320 0.002 0.000 0.263 260 K C -1.117 175.503 176.600 0.034 0.000 0.932 260 K CA -0.612 55.698 56.287 0.038 0.000 0.838 260 K CB 1.442 33.963 32.500 0.035 0.000 1.366 260 K HN 0.582 nan 8.250 nan 0.000 0.425 261 E N 1.827 122.040 120.200 0.022 0.000 2.197 261 E HA -0.294 4.057 4.350 0.002 0.000 0.184 261 E C 0.554 177.168 176.600 0.022 0.000 1.439 261 E CA 0.949 57.360 56.400 0.019 0.000 0.688 261 E CB -1.553 28.157 29.700 0.017 0.000 1.090 261 E HN 1.063 nan 8.360 nan 0.000 0.341 262 G N 0.205 109.017 108.800 0.021 0.000 2.267 262 G HA2 -0.389 3.572 3.960 0.002 0.000 0.257 262 G HA3 -0.389 3.572 3.960 0.002 0.000 0.257 262 G C 0.302 175.226 174.900 0.041 0.000 0.998 262 G CA 0.706 45.819 45.100 0.023 0.000 0.620 262 G HN 0.379 nan 8.290 nan 0.000 0.529 263 R N -0.874 119.661 120.500 0.058 0.000 2.778 263 R HA 0.630 4.971 4.340 0.002 0.000 0.277 263 R C -1.243 175.161 176.300 0.173 0.000 0.977 263 R CA -0.909 55.244 56.100 0.088 0.000 0.950 263 R CB 1.409 31.741 30.300 0.054 0.000 1.165 263 R HN 0.190 nan 8.270 nan 0.000 0.474 264 F N 2.286 122.230 119.950 -0.011 0.000 2.371 264 F HA 0.270 4.798 4.527 0.001 0.000 0.343 264 F C -0.565 175.228 175.800 -0.012 0.000 1.150 264 F CA -1.248 56.746 58.000 -0.010 0.000 1.220 264 F CB 0.166 39.159 39.000 -0.011 0.000 1.475 264 F HN 0.410 nan 8.300 nan 0.000 0.521 265 S N 1.496 117.176 115.700 -0.033 0.000 2.610 265 S HA 0.742 5.214 4.470 0.002 0.000 0.273 265 S C 0.414 174.882 174.600 -0.220 0.000 1.274 265 S CA -0.382 57.732 58.200 -0.143 0.000 1.023 265 S CB 1.493 64.668 63.200 -0.041 0.000 0.962 265 S HN 0.583 nan 8.310 nan 0.000 0.523 266 T N -0.874 113.558 114.554 -0.203 0.000 2.804 266 T HA 0.614 4.965 4.350 0.002 0.000 0.272 266 T C -1.165 173.489 174.700 -0.076 0.000 0.986 266 T CA -0.860 61.156 62.100 -0.140 0.000 0.999 266 T CB 0.664 69.439 68.868 -0.155 0.000 1.307 266 T HN 0.555 nan 8.240 nan 0.000 0.586 267 D N -0.499 119.870 120.400 -0.051 0.000 2.248 267 D HA 0.576 5.217 4.640 0.002 0.000 0.246 267 D C -0.742 175.553 176.300 -0.007 0.000 1.027 267 D CA -0.606 53.381 54.000 -0.022 0.000 0.853 267 D CB 1.041 41.831 40.800 -0.017 0.000 1.243 267 D HN 0.477 nan 8.370 nan 0.000 0.462 268 I N 3.161 123.745 120.570 0.023 0.000 2.404 268 I HA 0.298 4.469 4.170 0.002 0.000 0.293 268 I C -0.121 176.026 176.117 0.049 0.000 0.992 268 I CA -0.942 60.392 61.300 0.055 0.000 1.149 268 I CB 1.427 39.508 38.000 0.134 0.000 1.315 268 I HN 0.209 nan 8.210 nan 0.000 0.446 269 L N 5.500 126.751 121.223 0.046 0.000 2.473 269 L HA 0.170 4.511 4.340 0.002 0.000 0.268 269 L C 1.109 178.015 176.870 0.059 0.000 1.215 269 L CA -0.085 54.778 54.840 0.038 0.000 0.823 269 L CB 0.490 42.569 42.059 0.034 0.000 1.099 269 L HN 0.649 nan 8.230 nan 0.000 0.483 270 M N -0.687 118.931 119.600 0.030 0.000 2.449 270 M HA 0.177 4.658 4.480 0.002 0.000 0.262 270 M C -0.353 175.967 176.300 0.033 0.000 1.152 270 M CA 0.489 55.811 55.300 0.037 0.000 1.104 270 M CB -0.029 32.579 32.600 0.014 0.000 1.416 270 M HN 0.431 nan 8.290 nan 0.000 0.519 271 D N 1.548 121.919 120.400 -0.048 0.000 2.454 271 D HA 0.096 4.737 4.640 0.002 0.000 0.225 271 D C 1.197 177.280 176.300 -0.361 0.000 1.081 271 D CA -0.294 53.605 54.000 -0.167 0.000 0.864 271 D CB 0.581 41.255 40.800 -0.211 0.000 1.040 271 D HN 0.348 nan 8.370 nan 0.000 0.517 272 W N 3.138 124.143 121.300 -0.492 0.000 2.279 272 W HA -0.338 4.323 4.660 0.001 0.000 0.298 272 W C 0.599 176.856 176.519 -0.437 0.000 1.228 272 W CA 0.857 57.573 57.345 -1.047 0.000 1.230 272 W CB -0.596 28.398 29.460 -0.777 0.000 1.138 272 W HN 0.288 nan 8.180 nan 0.000 0.532 273 Q N 0.701 119.743 119.800 -1.263 0.000 2.046 273 Q HA -0.100 4.241 4.340 0.002 0.000 0.200 273 Q C 2.483 178.257 176.000 -0.376 0.000 0.975 273 Q CA 2.121 57.281 55.803 -1.072 0.000 0.836 273 Q CB -0.623 27.489 28.738 -1.044 0.000 0.896 273 Q HN 0.268 nan 8.270 nan 0.000 0.428 274 R N 0.197 120.497 120.500 -0.333 0.000 2.152 274 R HA -0.098 4.243 4.340 0.002 0.000 0.232 274 R C 2.173 178.374 176.300 -0.165 0.000 1.117 274 R CA 1.138 57.124 56.100 -0.191 0.000 0.981 274 R CB -0.119 30.082 30.300 -0.164 0.000 0.870 274 R HN 0.058 nan 8.270 nan 0.000 0.451 275 R N 0.045 120.428 120.500 -0.196 0.000 2.120 275 R HA -0.105 4.236 4.340 0.002 0.000 0.234 275 R C 0.779 176.766 176.300 -0.522 0.000 1.123 275 R CA 1.581 57.502 56.100 -0.297 0.000 0.975 275 R CB -0.079 30.108 30.300 -0.188 0.000 0.866 275 R HN 0.122 nan 8.270 nan 0.000 0.446 276 F N -1.512 118.363 119.950 -0.126 0.000 2.746 276 F HA 0.221 4.749 4.527 0.002 0.000 0.320 276 F C 1.481 177.039 175.800 -0.404 0.000 1.097 276 F CA -0.094 57.737 58.000 -0.280 0.000 1.195 276 F CB 0.212 38.959 39.000 -0.421 0.000 1.056 276 F HN -0.163 nan 8.300 nan 0.000 0.562 277 V N 1.211 121.098 119.914 -0.046 0.000 2.313 277 V HA -0.433 3.688 4.120 0.002 0.000 0.261 277 V C 2.137 178.268 176.094 0.062 0.000 1.096 277 V CA 2.727 65.070 62.300 0.071 0.000 1.090 277 V CB -0.441 31.397 31.823 0.025 0.000 0.683 277 V HN 0.307 nan 8.190 nan 0.000 0.452 278 A N -1.425 121.408 122.820 0.021 0.000 2.123 278 A HA 0.483 4.804 4.320 0.002 0.000 0.214 278 A C 2.234 179.863 177.584 0.075 0.000 1.152 278 A CA 1.356 53.422 52.037 0.048 0.000 0.728 278 A CB -0.496 18.526 19.000 0.036 0.000 0.814 278 A HN 0.983 nan 8.150 nan 0.000 0.464 279 A N -1.215 121.645 122.820 0.067 0.000 1.984 279 A HA 0.193 4.514 4.320 0.002 0.000 0.214 279 A C 1.890 179.547 177.584 0.121 0.000 1.173 279 A CA 0.752 52.865 52.037 0.127 0.000 0.673 279 A CB -0.589 18.520 19.000 0.181 0.000 0.830 279 A HN 0.435 nan 8.150 nan 0.000 0.453 280 Y N 1.300 121.705 120.300 0.174 0.000 2.070 280 Y HA -0.239 4.311 4.550 0.002 0.000 0.280 280 Y C 2.220 178.140 175.900 0.033 0.000 1.148 280 Y CA 1.302 59.484 58.100 0.136 0.000 1.125 280 Y CB -1.124 37.420 38.460 0.140 0.000 0.975 280 Y HN 0.303 nan 8.280 nan 0.000 0.492 281 D N -0.346 120.162 120.400 0.180 0.000 2.126 281 D HA -0.178 4.463 4.640 0.002 0.000 0.190 281 D C 2.359 178.643 176.300 -0.027 0.000 1.001 281 D CA 1.764 55.798 54.000 0.056 0.000 0.841 281 D CB -0.719 40.108 40.800 0.044 0.000 0.949 281 D HN 0.168 nan 8.370 nan 0.000 0.446 282 V N 0.643 120.537 119.914 -0.034 0.000 2.626 282 V HA -0.181 3.940 4.120 0.002 0.000 0.252 282 V C 2.330 178.199 176.094 -0.375 0.000 1.067 282 V CA 1.576 63.802 62.300 -0.123 0.000 1.081 282 V CB -0.354 31.456 31.823 -0.022 0.000 0.686 282 V HN 0.256 nan 8.190 nan 0.000 0.468 283 E N 0.063 120.015 120.200 -0.414 0.000 2.033 283 E HA -0.170 4.181 4.350 0.002 0.000 0.189 283 E C 2.278 178.613 176.600 -0.442 0.000 0.979 283 E CA 1.153 57.135 56.400 -0.696 0.000 0.802 283 E CB 0.035 29.650 29.700 -0.141 0.000 0.763 283 E HN 0.378 nan 8.360 nan 0.000 0.449 284 I N 1.591 121.952 120.570 -0.349 0.000 2.076 284 I HA -0.283 3.888 4.170 0.002 0.000 0.237 284 I C 2.666 178.678 176.117 -0.175 0.000 1.059 284 I CA 1.376 62.454 61.300 -0.370 0.000 1.317 284 I CB -1.684 36.125 38.000 -0.318 0.000 1.037 284 I HN 0.245 nan 8.210 nan 0.000 0.398 285 Q N 0.837 120.548 119.800 -0.148 0.000 2.224 285 Q HA -0.296 4.045 4.340 0.002 0.000 0.213 285 Q C 1.758 177.690 176.000 -0.113 0.000 0.998 285 Q CA 2.458 58.196 55.803 -0.109 0.000 0.895 285 Q CB -0.457 28.224 28.738 -0.095 0.000 0.926 285 Q HN 0.563 nan 8.270 nan 0.000 0.417 286 D N -1.728 118.570 120.400 -0.170 0.000 2.249 286 D HA -0.092 4.549 4.640 0.002 0.000 0.205 286 D C 1.330 177.600 176.300 -0.050 0.000 0.962 286 D CA 0.493 54.412 54.000 -0.135 0.000 0.860 286 D CB -0.187 40.471 40.800 -0.237 0.000 0.955 286 D HN 0.328 nan 8.370 nan 0.000 0.505 287 F N 1.235 121.060 119.950 -0.208 0.000 2.031 287 F HA -0.083 4.445 4.527 0.002 0.000 0.295 287 F C 1.888 177.587 175.800 -0.168 0.000 1.133 287 F CA 1.469 59.370 58.000 -0.165 0.000 1.188 287 F CB -0.599 38.266 39.000 -0.225 0.000 0.974 287 F HN -0.069 nan 8.300 nan 0.000 0.473 288 I N 0.564 121.042 120.570 -0.154 0.000 2.064 288 I HA -0.423 3.748 4.170 0.002 0.000 0.234 288 I C 2.209 178.193 176.117 -0.222 0.000 1.019 288 I CA 2.029 63.196 61.300 -0.221 0.000 1.301 288 I CB -0.967 36.975 38.000 -0.097 0.000 1.017 288 I HN 0.149 nan 8.210 nan 0.000 0.392 289 D N 0.366 120.682 120.400 -0.140 0.000 2.158 289 D HA -0.190 4.451 4.640 0.002 0.000 0.197 289 D C 2.262 178.484 176.300 -0.130 0.000 0.995 289 D CA 1.706 55.639 54.000 -0.112 0.000 0.846 289 D CB -0.295 40.461 40.800 -0.074 0.000 0.941 289 D HN 0.255 nan 8.370 nan 0.000 0.456 290 S N -0.818 114.790 115.700 -0.154 0.000 2.428 290 S HA -0.016 4.455 4.470 0.002 0.000 0.230 290 S C 1.945 176.409 174.600 -0.227 0.000 1.014 290 S CA 0.264 58.377 58.200 -0.144 0.000 0.957 290 S CB -0.016 63.123 63.200 -0.102 0.000 0.784 290 S HN 0.165 nan 8.310 nan 0.000 0.499 291 I N 0.894 121.248 120.570 -0.360 0.000 2.270 291 I HA -0.082 4.089 4.170 0.002 0.000 0.239 291 I C 2.516 178.478 176.117 -0.259 0.000 1.080 291 I CA 0.901 61.917 61.300 -0.473 0.000 1.383 291 I CB -0.330 37.208 38.000 -0.770 0.000 1.097 291 I HN 0.266 nan 8.210 nan 0.000 0.420 292 Q N 0.899 120.579 119.800 -0.200 0.000 2.443 292 Q HA -0.171 4.170 4.340 0.002 0.000 0.213 292 Q C 0.501 176.456 176.000 -0.076 0.000 0.982 292 Q CA 1.090 56.827 55.803 -0.110 0.000 0.894 292 Q CB 0.004 28.687 28.738 -0.091 0.000 0.947 292 Q HN 0.455 nan 8.270 nan 0.000 0.480 293 K N -1.098 119.252 120.400 -0.084 0.000 2.860 293 K HA 0.258 4.579 4.320 0.002 0.000 0.204 293 K C 0.011 176.583 176.600 -0.046 0.000 1.127 293 K CA 0.001 56.256 56.287 -0.052 0.000 1.050 293 K CB 0.926 33.398 32.500 -0.045 0.000 0.745 293 K HN -0.108 nan 8.250 nan 0.000 0.459 294 K N -1.223 119.146 120.400 -0.052 0.000 1.992 294 K HA 0.010 4.331 4.320 0.002 0.000 0.130 294 K C 0.480 177.064 176.600 -0.027 0.000 2.094 294 K CA 0.583 56.847 56.287 -0.038 0.000 1.087 294 K CB 1.088 33.559 32.500 -0.048 0.000 2.189 294 K HN 0.268 nan 8.250 nan 0.000 0.437 295 G N 2.807 111.580 108.800 -0.046 0.000 2.198 295 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 295 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 295 G C -0.352 174.578 174.900 0.050 0.000 1.025 295 G CA 1.484 46.596 45.100 0.020 0.000 0.769 295 G HN 0.486 nan 8.290 nan 0.000 0.507 296 E N -2.278 117.875 120.200 -0.078 0.000 2.437 296 E HA 0.640 4.991 4.350 0.002 0.000 0.280 296 E C -0.049 176.449 176.600 -0.171 0.000 1.044 296 E CA -0.840 55.536 56.400 -0.040 0.000 0.826 296 E CB 1.459 31.189 29.700 0.051 0.000 1.358 296 E HN 0.935 nan 8.360 nan 0.000 0.459 297 V N -1.391 118.479 119.914 -0.074 0.000 3.036 297 V HA 0.463 4.584 4.120 0.002 0.000 0.308 297 V C 0.293 176.418 176.094 0.051 0.000 1.070 297 V CA 0.066 62.349 62.300 -0.028 0.000 1.056 297 V CB 1.349 33.270 31.823 0.163 0.000 1.084 297 V HN 0.814 nan 8.190 nan 0.000 0.471 298 S N 1.333 117.090 115.700 0.096 0.000 2.748 298 S HA 0.353 4.824 4.470 0.002 0.000 0.241 298 S C 1.342 176.029 174.600 0.144 0.000 1.064 298 S CA 0.534 58.796 58.200 0.104 0.000 0.892 298 S CB -0.196 63.060 63.200 0.094 0.000 0.810 298 S HN 1.334 nan 8.310 nan 0.000 0.555 299 G N 2.359 111.288 108.800 0.216 0.000 2.311 299 G HA2 0.142 4.103 3.960 0.002 0.000 0.274 299 G HA3 0.142 4.103 3.960 0.002 0.000 0.274 299 G C -2.513 172.442 174.900 0.092 0.000 1.511 299 G CA -0.399 44.830 45.100 0.214 0.000 1.041 299 G HN 0.304 nan 8.290 nan 0.000 0.527 300 P HA 0.199 nan 4.420 nan 0.000 0.267 300 P C 0.515 177.877 177.300 0.104 0.000 1.209 300 P CA -0.042 63.084 63.100 0.043 0.000 0.763 300 P CB 0.582 32.348 31.700 0.110 0.000 0.816 301 T N -0.068 114.555 114.554 0.115 0.000 2.766 301 T HA 0.325 4.676 4.350 0.002 0.000 0.295 301 T C 1.398 176.172 174.700 0.124 0.000 1.024 301 T CA -0.050 62.139 62.100 0.147 0.000 1.018 301 T CB 0.546 69.496 68.868 0.137 0.000 1.002 301 T HN 0.291 nan 8.240 nan 0.000 0.532 302 A N 0.203 123.119 122.820 0.159 0.000 2.067 302 A HA 0.046 4.367 4.320 0.002 0.000 0.219 302 A C 1.997 179.654 177.584 0.121 0.000 1.158 302 A CA 0.626 52.748 52.037 0.143 0.000 0.661 302 A CB -1.162 17.974 19.000 0.226 0.000 0.801 302 A HN 0.972 nan 8.150 nan 0.000 0.452 303 W N 0.951 122.100 121.300 -0.252 0.000 2.409 303 W HA -0.140 4.521 4.660 0.002 0.000 0.299 303 W C 0.778 177.280 176.519 -0.027 0.000 1.203 303 W CA 1.520 58.696 57.345 -0.280 0.000 1.298 303 W CB -0.068 28.928 29.460 -0.773 0.000 1.127 303 W HN 0.380 nan 8.180 nan 0.000 0.528 304 D N 0.094 120.506 120.400 0.020 0.000 2.144 304 D HA -0.128 4.513 4.640 0.002 0.000 0.199 304 D C 2.320 178.654 176.300 0.057 0.000 0.984 304 D CA 1.844 55.865 54.000 0.035 0.000 0.834 304 D CB -1.042 39.856 40.800 0.162 0.000 0.955 304 D HN 0.289 nan 8.370 nan 0.000 0.465 305 G N -0.209 108.658 108.800 0.111 0.000 2.432 305 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 305 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 305 G C 1.558 176.458 174.900 0.001 0.000 1.135 305 G CA 0.638 45.804 45.100 0.110 0.000 0.767 305 G HN 0.311 nan 8.290 nan 0.000 0.550 306 Y N 1.407 121.566 120.300 -0.235 0.000 2.163 306 Y HA -0.035 4.516 4.550 0.002 0.000 0.288 306 Y C 2.502 178.154 175.900 -0.412 0.000 1.136 306 Y CA 1.234 59.122 58.100 -0.353 0.000 1.147 306 Y CB -0.333 37.805 38.460 -0.537 0.000 0.987 306 Y HN 0.177 nan 8.280 nan 0.000 0.509 307 I N 0.778 120.869 120.570 -0.798 0.000 2.264 307 I HA -0.353 3.818 4.170 0.002 0.000 0.248 307 I C 2.736 178.567 176.117 -0.475 0.000 1.111 307 I CA 1.350 62.180 61.300 -0.783 0.000 1.382 307 I CB -0.906 36.648 38.000 -0.742 0.000 1.060 307 I HN 0.364 nan 8.210 nan 0.000 0.418 308 A N 0.869 123.526 122.820 -0.272 0.000 1.865 308 A HA -0.225 4.096 4.320 0.002 0.000 0.217 308 A C 2.582 180.080 177.584 -0.143 0.000 1.191 308 A CA 2.182 54.147 52.037 -0.119 0.000 0.623 308 A CB -1.055 18.009 19.000 0.107 0.000 0.826 308 A HN 0.435 nan 8.150 nan 0.000 0.444 309 A N -0.621 122.102 122.820 -0.163 0.000 1.908 309 A HA -0.015 4.306 4.320 0.002 0.000 0.218 309 A C 2.249 179.714 177.584 -0.199 0.000 1.181 309 A CA 1.942 53.894 52.037 -0.142 0.000 0.627 309 A CB -1.027 17.924 19.000 -0.080 0.000 0.818 309 A HN 0.461 nan 8.150 nan 0.000 0.445 310 V N -0.362 119.335 119.914 -0.362 0.000 2.261 310 V HA -0.235 3.886 4.120 0.002 0.000 0.246 310 V C 2.701 178.673 176.094 -0.203 0.000 1.047 310 V CA 2.534 64.637 62.300 -0.328 0.000 1.015 310 V CB -1.438 30.068 31.823 -0.528 0.000 0.642 310 V HN 0.593 nan 8.190 nan 0.000 0.446 311 T N -0.920 113.516 114.554 -0.197 0.000 2.857 311 T HA -0.153 4.198 4.350 0.002 0.000 0.266 311 T C 1.975 176.608 174.700 -0.112 0.000 1.048 311 T CA 1.790 63.820 62.100 -0.116 0.000 1.139 311 T CB -0.359 68.490 68.868 -0.031 0.000 0.874 311 T HN 0.494 nan 8.240 nan 0.000 0.455 312 T N 2.080 116.567 114.554 -0.111 0.000 2.759 312 T HA -0.130 4.221 4.350 0.002 0.000 0.269 312 T C 1.649 176.297 174.700 -0.087 0.000 1.042 312 T CA 1.313 63.356 62.100 -0.095 0.000 1.140 312 T CB -0.427 68.390 68.868 -0.085 0.000 0.864 312 T HN 0.354 nan 8.240 nan 0.000 0.455 313 D N 1.188 121.534 120.400 -0.089 0.000 2.084 313 D HA 0.039 4.680 4.640 0.002 0.000 0.196 313 D C 2.413 178.674 176.300 -0.065 0.000 0.985 313 D CA 1.196 55.152 54.000 -0.072 0.000 0.826 313 D CB -0.706 40.052 40.800 -0.069 0.000 0.978 313 D HN 0.362 nan 8.370 nan 0.000 0.456 314 A N 0.569 123.345 122.820 -0.074 0.000 1.958 314 A HA -0.275 4.046 4.320 0.002 0.000 0.221 314 A C 2.529 180.075 177.584 -0.063 0.000 1.178 314 A CA 1.786 53.784 52.037 -0.064 0.000 0.642 314 A CB -1.096 17.861 19.000 -0.071 0.000 0.816 314 A HN 0.374 nan 8.150 nan 0.000 0.453 315 C N -1.551 117.704 119.300 -0.076 0.000 2.473 315 C HA -0.042 4.419 4.460 0.002 0.000 0.279 315 C C 2.678 177.637 174.990 -0.051 0.000 1.250 315 C CA 0.971 59.943 59.018 -0.076 0.000 1.713 315 C CB -1.275 26.410 27.740 -0.092 0.000 2.066 315 C HN 0.485 nan 8.230 nan 0.000 0.474 316 V N 1.380 121.265 119.914 -0.048 0.000 2.688 316 V HA -0.226 3.895 4.120 0.002 0.000 0.256 316 V C 2.361 178.446 176.094 -0.017 0.000 1.084 316 V CA 1.928 64.210 62.300 -0.030 0.000 1.103 316 V CB -0.855 30.943 31.823 -0.041 0.000 0.688 316 V HN 0.590 nan 8.190 nan 0.000 0.480 317 K N 0.602 120.987 120.400 -0.024 0.000 2.103 317 K HA -0.010 4.311 4.320 0.002 0.000 0.204 317 K C 2.011 178.608 176.600 -0.005 0.000 1.052 317 K CA 1.208 57.485 56.287 -0.016 0.000 0.945 317 K CB -0.178 32.309 32.500 -0.023 0.000 0.722 317 K HN 0.458 nan 8.250 nan 0.000 0.443 318 A N 0.410 123.224 122.820 -0.010 0.000 2.208 318 A HA -0.001 4.320 4.320 0.002 0.000 0.209 318 A C 1.683 179.290 177.584 0.038 0.000 1.161 318 A CA 0.365 52.402 52.037 0.001 0.000 0.782 318 A CB -0.066 18.920 19.000 -0.023 0.000 0.816 318 A HN 0.349 nan 8.150 nan 0.000 0.477 319 Q N -0.324 119.506 119.800 0.050 0.000 2.187 319 Q HA -0.143 4.198 4.340 0.002 0.000 0.199 319 Q C 1.510 177.613 176.000 0.172 0.000 0.957 319 Q CA 1.558 57.444 55.803 0.138 0.000 0.857 319 Q CB 0.066 28.866 28.738 0.104 0.000 0.929 319 Q HN 0.977 nan 8.270 nan 0.000 0.453 320 E N -1.087 119.158 120.200 0.076 0.000 2.489 320 E HA 0.024 4.375 4.350 0.002 0.000 0.204 320 E C 1.569 178.183 176.600 0.023 0.000 1.006 320 E CA 0.636 57.057 56.400 0.036 0.000 0.936 320 E CB 0.331 30.037 29.700 0.011 0.000 1.002 320 E HN 0.075 nan 8.360 nan 0.000 0.488 321 S N 0.353 116.072 115.700 0.032 0.000 2.475 321 S HA 0.237 4.708 4.470 0.002 0.000 0.224 321 S C 1.912 176.529 174.600 0.029 0.000 1.042 321 S CA 0.622 58.833 58.200 0.020 0.000 0.935 321 S CB -0.014 63.192 63.200 0.011 0.000 0.801 321 S HN 0.512 nan 8.310 nan 0.000 0.509 322 G N 0.646 109.479 108.800 0.055 0.000 2.189 322 G HA2 -0.229 3.732 3.960 0.002 0.000 0.267 322 G HA3 -0.229 3.732 3.960 0.002 0.000 0.267 322 G C 0.077 174.997 174.900 0.033 0.000 0.975 322 G CA 0.608 45.746 45.100 0.062 0.000 0.644 322 G HN 0.593 nan 8.290 nan 0.000 0.537 323 Q N -0.419 119.393 119.800 0.020 0.000 2.169 323 Q HA 0.429 4.770 4.340 0.002 0.000 0.234 323 Q C 0.310 176.309 176.000 -0.001 0.000 0.980 323 Q CA -0.653 55.154 55.803 0.008 0.000 0.941 323 Q CB 0.936 29.677 28.738 0.004 0.000 1.199 323 Q HN 0.327 nan 8.270 nan 0.000 0.496 324 K N 2.500 122.896 120.400 -0.005 0.000 2.142 324 K HA 0.068 4.389 4.320 0.002 0.000 0.250 324 K C -0.461 176.130 176.600 -0.014 0.000 1.148 324 K CA -0.104 56.175 56.287 -0.013 0.000 1.040 324 K CB 0.230 32.723 32.500 -0.011 0.000 1.569 324 K HN 0.288 nan 8.250 nan 0.000 0.361 325 E N 1.908 122.097 120.200 -0.019 0.000 2.428 325 E HA -0.027 4.325 4.350 0.002 0.000 0.257 325 E C -0.331 176.256 176.600 -0.022 0.000 1.197 325 E CA 0.214 56.602 56.400 -0.020 0.000 0.974 325 E CB 0.593 30.277 29.700 -0.026 0.000 0.976 325 E HN 0.310 nan 8.360 nan 0.000 0.463 326 K N -0.514 119.874 120.400 -0.019 0.000 2.295 326 K HA 0.447 4.768 4.320 0.002 0.000 0.239 326 K C -1.358 175.229 176.600 -0.021 0.000 0.991 326 K CA -0.783 55.495 56.287 -0.015 0.000 0.845 326 K CB 1.600 34.097 32.500 -0.005 0.000 1.197 326 K HN 0.200 nan 8.250 nan 0.000 0.441 327 V N 1.952 121.857 119.914 -0.015 0.000 2.325 327 V HA 0.413 4.534 4.120 0.002 0.000 0.280 327 V C -0.957 175.127 176.094 -0.016 0.000 1.016 327 V CA -0.866 61.418 62.300 -0.027 0.000 0.818 327 V CB 0.981 32.794 31.823 -0.016 0.000 1.019 327 V HN 0.680 nan 8.190 nan 0.000 0.434 328 E N 4.452 124.642 120.200 -0.016 0.000 2.146 328 E HA 0.636 4.987 4.350 0.002 0.000 0.282 328 E C -0.972 175.639 176.600 0.018 0.000 0.989 328 E CA -0.193 56.215 56.400 0.013 0.000 0.799 328 E CB 1.701 31.418 29.700 0.028 0.000 1.088 328 E HN 0.600 nan 8.360 nan 0.000 0.397 329 L N 3.588 124.842 121.223 0.053 0.000 2.333 329 L HA 0.416 4.757 4.340 0.002 0.000 0.280 329 L C 0.148 177.162 176.870 0.240 0.000 1.004 329 L CA -0.928 53.981 54.840 0.114 0.000 0.820 329 L CB 1.510 43.601 42.059 0.053 0.000 1.247 329 L HN 0.374 nan 8.230 nan 0.000 0.416 330 K N 1.472 122.094 120.400 0.369 0.000 2.380 330 K HA 0.007 4.328 4.320 0.002 0.000 0.267 330 K C -0.050 176.779 176.600 0.382 0.000 0.990 330 K CA -0.203 56.279 56.287 0.325 0.000 0.946 330 K CB 0.612 33.280 32.500 0.280 0.000 0.937 330 K HN 0.400 nan 8.250 nan 0.000 0.491 331 E N 2.115 122.445 120.200 0.217 0.000 2.452 331 E HA -0.103 4.248 4.350 0.002 0.000 0.261 331 E C -0.584 176.053 176.600 0.062 0.000 0.987 331 E CA 0.519 57.005 56.400 0.143 0.000 0.926 331 E CB 0.418 30.159 29.700 0.068 0.000 0.934 331 E HN 0.178 nan 8.360 nan 0.000 0.452 332 K N 5.536 125.932 120.400 -0.007 0.000 2.402 332 K HA 0.117 4.438 4.320 0.002 0.000 0.285 332 K C -2.165 174.230 176.600 -0.341 0.000 1.054 332 K CA -1.542 54.508 56.287 -0.394 0.000 1.001 332 K CB 0.290 32.671 32.500 -0.200 0.000 0.946 332 K HN 0.344 nan 8.250 nan 0.000 0.473 333 P HA -0.023 nan 4.420 nan 0.000 0.266 333 P C 0.171 177.437 177.300 -0.057 0.000 1.195 333 P CA -0.147 62.865 63.100 -0.146 0.000 0.768 333 P CB 0.722 32.402 31.700 -0.033 0.000 0.838 334 E N 1.206 121.396 120.200 -0.016 0.000 2.204 334 E HA -0.159 4.192 4.350 0.002 0.000 0.195 334 E C 1.328 177.945 176.600 0.028 0.000 0.990 334 E CA 0.788 57.189 56.400 0.002 0.000 0.821 334 E CB -0.543 29.161 29.700 0.006 0.000 0.750 334 E HN 0.466 nan 8.360 nan 0.000 0.477 335 F N 0.040 119.879 119.950 -0.186 0.000 2.411 335 F HA -0.231 4.297 4.527 0.002 0.000 0.299 335 F C 0.727 176.253 175.800 -0.456 0.000 1.077 335 F CA 1.048 58.843 58.000 -0.341 0.000 1.439 335 F CB -0.184 38.534 39.000 -0.470 0.000 1.085 335 F HN 0.007 nan 8.300 nan 0.000 0.564 336 Y N -0.229 119.959 120.300 -0.187 0.000 2.641 336 Y HA 0.248 4.799 4.550 0.002 0.000 0.248 336 Y C 0.330 176.135 175.900 -0.159 0.000 1.170 336 Y CA 0.031 57.971 58.100 -0.268 0.000 1.201 336 Y CB -0.188 38.076 38.460 -0.326 0.000 1.232 336 Y HN 0.243 nan 8.280 nan 0.000 0.537 337 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 337 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 337 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481