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 2ary_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY EQLRVRCLQS GTLFRDEAFP PVPQSLGYKD LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNDTLLH DATA SEQUENCE RVVPHGQSFQ NGYAGIFHFQ LWQFGEWVDV VVDDLLPIKD GKLVFVHSAE DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGSTSE GFEDFTGGVT EWYELRKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI DISSVLDMEA ITFKKLVKGH AYSVTGAKQV DATA SEQUENCE NYRGQVVSLI RMRNPWGEVE WTGAWSDSSS EWNNVDPYER DQLRVKMEDG DATA SEQUENCE EFWMSFRDFM REFTRLEICN LT 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.547 175.510 0.062 0.000 1.280 33 N CA 0.000 53.074 53.050 0.039 0.000 0.885 33 N CB 0.000 38.510 38.487 0.039 0.000 1.341 34 A N 2.959 125.824 122.820 0.075 0.000 2.388 34 A HA 0.483 4.808 4.320 0.009 0.000 0.257 34 A C 0.681 178.318 177.584 0.088 0.000 1.095 34 A CA -0.357 51.748 52.037 0.112 0.000 0.791 34 A CB 0.000 19.085 19.000 0.142 0.000 1.029 34 A HN 0.319 nan 8.150 nan 0.000 0.489 35 I N 1.801 122.426 120.570 0.090 0.000 2.752 35 I HA 0.049 4.225 4.170 0.009 0.000 0.287 35 I C 0.371 176.547 176.117 0.099 0.000 1.188 35 I CA 0.273 61.614 61.300 0.069 0.000 1.427 35 I CB -0.137 37.894 38.000 0.051 0.000 1.365 35 I HN 0.533 nan 8.210 nan 0.000 0.585 36 K N 6.218 126.662 120.400 0.075 0.000 2.262 36 K HA 0.169 4.494 4.320 0.009 0.000 0.282 36 K C -0.535 176.142 176.600 0.129 0.000 1.066 36 K CA -0.826 55.520 56.287 0.098 0.000 0.901 36 K CB 0.527 33.057 32.500 0.050 0.000 1.089 36 K HN 0.431 nan 8.250 nan 0.000 0.476 37 Y N 3.869 124.213 120.300 0.075 0.000 2.802 37 Y HA -0.156 4.399 4.550 0.009 0.000 0.333 37 Y C 1.143 177.088 175.900 0.075 0.000 1.244 37 Y CA 0.648 58.805 58.100 0.095 0.000 1.558 37 Y CB -0.050 38.475 38.460 0.109 0.000 1.233 37 Y HN 0.720 nan 8.280 nan 0.000 0.547 38 L N 5.308 126.251 121.223 -0.467 0.000 4.367 38 L HA -0.379 3.966 4.340 0.009 0.000 0.424 38 L C 1.332 178.120 176.870 -0.137 0.000 1.152 38 L CA 0.888 55.505 54.840 -0.371 0.000 0.974 38 L CB -1.836 39.952 42.059 -0.452 0.000 2.012 38 L HN 1.157 nan 8.230 nan 0.000 0.922 39 G N -0.894 107.860 108.800 -0.076 0.000 2.189 39 G HA2 -0.320 3.645 3.960 0.009 0.000 0.267 39 G HA3 -0.320 3.645 3.960 0.009 0.000 0.267 39 G C 0.238 175.137 174.900 -0.002 0.000 0.975 39 G CA 0.661 45.741 45.100 -0.033 0.000 0.644 39 G HN 0.562 nan 8.290 nan 0.000 0.537 40 Q N 0.660 120.477 119.800 0.027 0.000 2.297 40 Q HA 0.365 4.710 4.340 0.009 0.000 0.267 40 Q C -0.734 175.286 176.000 0.033 0.000 1.006 40 Q CA -0.058 55.778 55.803 0.055 0.000 0.896 40 Q CB 0.991 29.802 28.738 0.122 0.000 1.186 40 Q HN 0.267 nan 8.270 nan 0.000 0.392 41 D N 2.149 122.543 120.400 -0.010 0.000 2.441 41 D HA 0.012 4.657 4.640 0.009 0.000 0.231 41 D C -0.003 176.238 176.300 -0.098 0.000 1.073 41 D CA -0.393 53.582 54.000 -0.040 0.000 0.850 41 D CB 0.594 41.363 40.800 -0.053 0.000 1.062 41 D HN 0.578 nan 8.370 nan 0.000 0.524 42 Y N 4.277 124.437 120.300 -0.233 0.000 2.053 42 Y HA -0.259 4.296 4.550 0.009 0.000 0.277 42 Y C 1.805 177.511 175.900 -0.323 0.000 1.159 42 Y CA 2.220 60.117 58.100 -0.339 0.000 1.125 42 Y CB 0.145 38.309 38.460 -0.494 0.000 0.969 42 Y HN 0.413 nan 8.280 nan 0.000 0.492 43 E N 0.329 120.270 120.200 -0.431 0.000 2.077 43 E HA -0.235 4.120 4.350 0.009 0.000 0.193 43 E C 2.365 178.748 176.600 -0.362 0.000 0.989 43 E CA 1.650 57.769 56.400 -0.468 0.000 0.800 43 E CB -0.462 29.109 29.700 -0.214 0.000 0.746 43 E HN 0.688 nan 8.360 nan 0.000 0.452 44 Q N -0.277 119.374 119.800 -0.248 0.000 2.050 44 Q HA -0.148 4.197 4.340 0.009 0.000 0.202 44 Q C 2.231 178.107 176.000 -0.207 0.000 0.980 44 Q CA 1.430 57.123 55.803 -0.182 0.000 0.840 44 Q CB -0.108 28.558 28.738 -0.120 0.000 0.898 44 Q HN 0.350 nan 8.270 nan 0.000 0.424 45 L N 0.033 121.098 121.223 -0.263 0.000 2.141 45 L HA -0.146 4.199 4.340 0.009 0.000 0.209 45 L C 2.778 179.440 176.870 -0.347 0.000 1.094 45 L CA 0.987 55.666 54.840 -0.270 0.000 0.763 45 L CB -0.367 41.471 42.059 -0.369 0.000 0.908 45 L HN 0.185 nan 8.230 nan 0.000 0.437 46 R N 0.185 120.375 120.500 -0.517 0.000 2.062 46 R HA -0.156 4.189 4.340 0.009 0.000 0.231 46 R C 2.371 178.477 176.300 -0.324 0.000 1.136 46 R CA 1.962 57.745 56.100 -0.528 0.000 0.948 46 R CB -0.251 29.565 30.300 -0.807 0.000 0.845 46 R HN 0.361 nan 8.270 nan 0.000 0.430 47 V N -1.052 118.698 119.914 -0.274 0.000 2.427 47 V HA -0.135 3.990 4.120 0.009 0.000 0.248 47 V C 2.288 178.305 176.094 -0.129 0.000 1.051 47 V CA 1.667 63.860 62.300 -0.178 0.000 1.048 47 V CB -0.692 31.041 31.823 -0.150 0.000 0.666 47 V HN 0.286 nan 8.190 nan 0.000 0.456 48 R N -0.769 119.657 120.500 -0.123 0.000 2.091 48 R HA -0.140 4.205 4.340 0.009 0.000 0.238 48 R C 2.317 178.581 176.300 -0.061 0.000 1.136 48 R CA 2.235 58.289 56.100 -0.077 0.000 0.959 48 R CB -0.676 29.589 30.300 -0.059 0.000 0.856 48 R HN 0.652 nan 8.270 nan 0.000 0.437 49 C N 0.163 119.416 119.300 -0.077 0.000 2.446 49 C HA -0.012 4.453 4.460 0.009 0.000 0.277 49 C C 2.568 177.517 174.990 -0.069 0.000 1.275 49 C CA 0.331 59.315 59.018 -0.057 0.000 1.727 49 C CB -0.813 26.889 27.740 -0.064 0.000 2.010 49 C HN 0.483 nan 8.230 nan 0.000 0.486 50 L N 0.296 121.460 121.223 -0.098 0.000 1.994 50 L HA -0.203 4.142 4.340 0.009 0.000 0.208 50 L C 2.828 179.668 176.870 -0.050 0.000 1.071 50 L CA 1.426 56.220 54.840 -0.078 0.000 0.745 50 L CB -0.720 41.281 42.059 -0.096 0.000 0.892 50 L HN 0.338 nan 8.230 nan 0.000 0.431 51 Q N -0.490 119.279 119.800 -0.053 0.000 2.291 51 Q HA -0.109 4.237 4.340 0.009 0.000 0.205 51 Q C 2.223 178.206 176.000 -0.027 0.000 0.970 51 Q CA 1.550 57.330 55.803 -0.038 0.000 0.876 51 Q CB -0.175 28.538 28.738 -0.042 0.000 0.935 51 Q HN 0.579 nan 8.270 nan 0.000 0.455 52 S N -1.492 114.192 115.700 -0.027 0.000 2.556 52 S HA 0.262 4.737 4.470 0.009 0.000 0.216 52 S C 1.160 175.754 174.600 -0.010 0.000 0.970 52 S CA 0.384 58.575 58.200 -0.016 0.000 0.912 52 S CB 0.246 63.438 63.200 -0.014 0.000 0.790 52 S HN 0.374 nan 8.310 nan 0.000 0.504 53 G N 0.541 109.334 108.800 -0.012 0.000 2.295 53 G HA2 -0.210 3.755 3.960 0.009 0.000 0.287 53 G HA3 -0.210 3.755 3.960 0.009 0.000 0.287 53 G C -0.015 174.888 174.900 0.005 0.000 1.055 53 G CA 0.502 45.602 45.100 -0.000 0.000 0.922 53 G HN 0.799 nan 8.290 nan 0.000 0.503 54 T N -0.922 113.629 114.554 -0.005 0.000 2.887 54 T HA 0.700 5.055 4.350 0.009 0.000 0.292 54 T C 0.002 174.696 174.700 -0.011 0.000 1.087 54 T CA -0.770 61.331 62.100 0.002 0.000 1.009 54 T CB 1.018 69.887 68.868 0.002 0.000 1.203 54 T HN 0.451 nan 8.240 nan 0.000 0.518 55 L N 2.954 124.180 121.223 0.004 0.000 2.282 55 L HA 0.509 4.854 4.340 0.009 0.000 0.288 55 L C -0.068 176.830 176.870 0.046 0.000 1.033 55 L CA -1.003 53.834 54.840 -0.005 0.000 0.807 55 L CB 0.931 43.010 42.059 0.032 0.000 1.209 55 L HN 0.640 nan 8.230 nan 0.000 0.423 56 F N 4.251 124.141 119.950 -0.100 0.000 2.623 56 F HA 0.010 4.542 4.527 0.009 0.000 0.386 56 F C 0.338 176.139 175.800 0.002 0.000 1.068 56 F CA 0.258 58.225 58.000 -0.054 0.000 1.265 56 F CB 0.192 39.151 39.000 -0.069 0.000 1.026 56 F HN 0.398 nan 8.300 nan 0.000 0.568 57 R N 4.623 124.684 120.500 -0.731 0.000 2.435 57 R HA 0.133 4.478 4.340 0.009 0.000 0.308 57 R C -1.294 174.428 176.300 -0.963 0.000 0.975 57 R CA -1.006 54.711 56.100 -0.638 0.000 0.867 57 R CB 1.041 31.162 30.300 -0.299 0.000 1.171 57 R HN 0.523 nan 8.270 nan 0.000 0.470 58 D N 2.859 122.751 120.400 -0.847 0.000 2.358 58 D HA -0.019 4.626 4.640 0.009 0.000 0.258 58 D C 0.863 177.054 176.300 -0.181 0.000 1.223 58 D CA 0.309 54.028 54.000 -0.468 0.000 0.886 58 D CB 0.970 41.811 40.800 0.068 0.000 1.120 58 D HN 0.433 nan 8.370 nan 0.000 0.482 59 E N 2.794 122.926 120.200 -0.113 0.000 2.152 59 E HA -0.128 4.227 4.350 0.009 0.000 0.192 59 E C 1.487 178.109 176.600 0.036 0.000 0.983 59 E CA 0.658 57.031 56.400 -0.045 0.000 0.818 59 E CB -0.028 29.660 29.700 -0.021 0.000 0.758 59 E HN 0.552 nan 8.360 nan 0.000 0.467 60 A N 0.317 123.208 122.820 0.117 0.000 2.167 60 A HA -0.022 4.303 4.320 0.009 0.000 0.214 60 A C 0.599 178.375 177.584 0.320 0.000 1.151 60 A CA 0.369 52.520 52.037 0.190 0.000 0.735 60 A CB -0.056 19.072 19.000 0.213 0.000 0.802 60 A HN 0.185 nan 8.150 nan 0.000 0.467 61 F N -0.169 119.812 119.950 0.050 0.000 3.020 61 F HA 0.374 4.906 4.527 0.009 0.000 0.389 61 F C -3.081 172.676 175.800 -0.072 0.000 1.265 61 F CA -2.955 55.068 58.000 0.038 0.000 1.195 61 F CB 1.063 40.127 39.000 0.108 0.000 2.250 61 F HN -0.110 nan 8.300 nan 0.000 0.627 62 P HA 0.227 nan 4.420 nan 0.000 0.272 62 P C -2.551 174.292 177.300 -0.761 0.000 1.223 62 P CA -1.294 61.570 63.100 -0.393 0.000 0.784 62 P CB 0.183 31.727 31.700 -0.260 0.000 0.923 63 P HA 0.067 nan 4.420 nan 0.000 0.241 63 P C -0.692 175.875 177.300 -1.222 0.000 1.760 63 P CA 0.607 62.639 63.100 -1.780 0.000 1.081 63 P CB 0.049 31.071 31.700 -1.131 0.000 1.975 64 V N 4.537 123.989 119.914 -0.771 0.000 3.087 64 V HA 0.248 4.373 4.120 0.009 0.000 0.306 64 V C -1.663 174.474 176.094 0.071 0.000 1.187 64 V CA -2.112 60.060 62.300 -0.212 0.000 0.999 64 V CB 2.636 34.333 31.823 -0.210 0.000 1.049 64 V HN 0.001 nan 8.190 nan 0.000 0.431 65 P HA -0.220 nan 4.420 nan 0.000 0.218 65 P C 1.129 178.544 177.300 0.191 0.000 1.152 65 P CA 1.457 64.675 63.100 0.198 0.000 0.857 65 P CB 0.261 32.044 31.700 0.139 0.000 0.787 66 Q N -1.379 118.501 119.800 0.133 0.000 2.291 66 Q HA -0.030 4.315 4.340 0.009 0.000 0.205 66 Q C 2.160 178.273 176.000 0.187 0.000 0.970 66 Q CA 1.302 57.197 55.803 0.154 0.000 0.876 66 Q CB -0.913 27.891 28.738 0.110 0.000 0.935 66 Q HN 0.214 nan 8.270 nan 0.000 0.455 67 S N -0.173 115.597 115.700 0.116 0.000 2.436 67 S HA 0.047 4.522 4.470 0.009 0.000 0.228 67 S C 1.638 176.496 174.600 0.429 0.000 1.014 67 S CA 0.433 58.675 58.200 0.070 0.000 0.950 67 S CB -0.010 62.862 63.200 -0.546 0.000 0.784 67 S HN 0.272 nan 8.310 nan 0.000 0.504 68 L N 0.380 121.885 121.223 0.469 0.000 1.988 68 L HA 0.152 4.497 4.340 0.009 0.000 0.207 68 L C 1.478 178.517 176.870 0.281 0.000 1.071 68 L CA 1.044 56.144 54.840 0.433 0.000 0.744 68 L CB -0.566 41.696 42.059 0.338 0.000 0.893 68 L HN 0.469 nan 8.230 nan 0.000 0.433 69 G N -2.837 106.086 108.800 0.206 0.000 2.428 69 G HA2 0.261 4.226 3.960 0.009 0.000 0.305 69 G HA3 0.261 4.226 3.960 0.009 0.000 0.305 69 G C -1.227 173.743 174.900 0.116 0.000 1.260 69 G CA 0.097 45.225 45.100 0.047 0.000 0.853 69 G HN 0.114 nan 8.290 nan 0.000 0.480 70 Y N -1.930 118.448 120.300 0.129 0.000 2.648 70 Y HA 0.576 5.131 4.550 0.008 0.000 0.270 70 Y C 1.132 177.085 175.900 0.089 0.000 1.043 70 Y CA 0.256 58.419 58.100 0.105 0.000 1.238 70 Y CB 0.541 39.060 38.460 0.098 0.000 1.385 70 Y HN 0.624 nan 8.280 nan 0.000 0.569 71 K N 0.350 120.734 120.400 -0.027 0.000 2.774 71 K HA 0.115 4.440 4.320 0.009 0.000 0.242 71 K C 0.466 177.067 176.600 0.002 0.000 1.832 71 K CA 0.703 57.020 56.287 0.050 0.000 1.017 71 K CB 0.051 32.622 32.500 0.117 0.000 2.161 71 K HN -0.075 nan 8.250 nan 0.000 0.378 72 D N 1.302 121.678 120.400 -0.041 0.000 2.178 72 D HA -0.039 4.606 4.640 0.009 0.000 0.202 72 D C 1.199 177.499 176.300 -0.000 0.000 0.974 72 D CA 1.067 55.062 54.000 -0.008 0.000 0.841 72 D CB 0.336 41.136 40.800 -0.001 0.000 0.953 72 D HN 0.240 nan 8.370 nan 0.000 0.478 73 L N 0.565 121.766 121.223 -0.037 0.000 2.928 73 L HA 0.326 4.671 4.340 0.009 0.000 0.246 73 L C 1.177 178.070 176.870 0.038 0.000 1.239 73 L CA -0.596 54.257 54.840 0.021 0.000 1.035 73 L CB 0.870 42.955 42.059 0.044 0.000 1.360 73 L HN -0.156 nan 8.230 nan 0.000 0.529 74 G N 0.461 109.282 108.800 0.035 0.000 2.563 74 G HA2 0.322 4.287 3.960 0.009 0.000 0.283 74 G HA3 0.322 4.287 3.960 0.009 0.000 0.283 74 G C -2.457 172.502 174.900 0.098 0.000 1.309 74 G CA -1.065 44.084 45.100 0.081 0.000 1.022 74 G HN -0.074 nan 8.290 nan 0.000 0.501 75 P HA 0.021 nan 4.420 nan 0.000 0.261 75 P C -0.231 177.122 177.300 0.088 0.000 1.183 75 P CA 0.451 63.612 63.100 0.100 0.000 0.761 75 P CB 0.287 32.043 31.700 0.093 0.000 0.785 76 N N -1.001 117.756 118.700 0.095 0.000 2.863 76 N HA -0.200 4.545 4.740 0.009 0.000 0.245 76 N C -0.051 175.508 175.510 0.081 0.000 1.001 76 N CA 1.278 54.383 53.050 0.091 0.000 0.901 76 N CB -1.951 36.577 38.487 0.069 0.000 1.124 76 N HN 0.646 nan 8.380 nan 0.000 0.582 77 S N -0.579 115.170 115.700 0.082 0.000 2.563 77 S HA 0.227 4.702 4.470 0.009 0.000 0.284 77 S C 1.568 176.216 174.600 0.079 0.000 1.331 77 S CA -0.016 58.224 58.200 0.066 0.000 1.047 77 S CB 1.404 64.641 63.200 0.062 0.000 0.859 77 S HN 0.379 nan 8.310 nan 0.000 0.514 78 S N 2.493 118.222 115.700 0.049 0.000 2.402 78 S HA -0.136 4.339 4.470 0.009 0.000 0.229 78 S C 1.651 176.298 174.600 0.079 0.000 1.021 78 S CA 0.887 59.116 58.200 0.049 0.000 0.974 78 S CB -0.557 62.640 63.200 -0.006 0.000 0.800 78 S HN 0.811 nan 8.310 nan 0.000 0.484 79 K N 1.467 121.897 120.400 0.051 0.000 2.103 79 K HA -0.100 4.225 4.320 0.009 0.000 0.207 79 K C 2.083 178.700 176.600 0.028 0.000 1.048 79 K CA 1.804 58.111 56.287 0.033 0.000 0.930 79 K CB -0.427 32.092 32.500 0.033 0.000 0.716 79 K HN 0.717 nan 8.250 nan 0.000 0.444 80 T N -2.530 112.060 114.554 0.060 0.000 3.107 80 T HA -0.011 4.344 4.350 0.009 0.000 0.249 80 T C 0.375 175.104 174.700 0.049 0.000 1.096 80 T CA -0.463 61.660 62.100 0.040 0.000 1.012 80 T CB -0.305 68.609 68.868 0.076 0.000 0.977 80 T HN 0.140 nan 8.240 nan 0.000 0.527 81 Y N 2.588 122.874 120.300 -0.023 0.000 2.632 81 Y HA 0.385 4.940 4.550 0.008 0.000 0.329 81 Y C 1.387 177.262 175.900 -0.041 0.000 1.174 81 Y CA 0.526 58.614 58.100 -0.020 0.000 1.469 81 Y CB -0.189 38.261 38.460 -0.016 0.000 1.242 81 Y HN 0.408 nan 8.280 nan 0.000 0.540 82 G N 5.404 113.769 108.800 -0.726 0.000 2.159 82 G HA2 -0.278 3.687 3.960 0.009 0.000 0.256 82 G HA3 -0.278 3.687 3.960 0.009 0.000 0.256 82 G C 0.056 174.778 174.900 -0.296 0.000 0.977 82 G CA 0.039 44.796 45.100 -0.572 0.000 0.652 82 G HN 0.708 nan 8.290 nan 0.000 0.531 83 I N 0.690 121.122 120.570 -0.230 0.000 2.496 83 I HA 0.344 4.519 4.170 0.009 0.000 0.285 83 I C 0.657 176.680 176.117 -0.156 0.000 1.080 83 I CA 0.361 61.526 61.300 -0.225 0.000 1.404 83 I CB 1.005 38.855 38.000 -0.250 0.000 1.403 83 I HN 0.009 nan 8.210 nan 0.000 0.539 84 K N 4.741 125.044 120.400 -0.163 0.000 2.435 84 K HA 0.421 4.747 4.320 0.009 0.000 0.251 84 K C -1.754 174.820 176.600 -0.044 0.000 0.954 84 K CA -0.675 55.599 56.287 -0.023 0.000 0.820 84 K CB 2.128 34.624 32.500 -0.007 0.000 1.292 84 K HN 0.325 nan 8.250 nan 0.000 0.436 85 W N 2.293 123.596 121.300 0.005 0.000 2.314 85 W HA 0.411 5.076 4.660 0.008 0.000 0.310 85 W C -0.246 176.299 176.519 0.044 0.000 1.075 85 W CA -0.390 56.979 57.345 0.040 0.000 1.253 85 W CB 0.947 30.440 29.460 0.056 0.000 1.238 85 W HN 0.169 nan 8.180 nan 0.000 0.440 86 K N 2.700 123.234 120.400 0.224 0.000 2.422 86 K HA 0.514 4.839 4.320 0.009 0.000 0.251 86 K C -0.025 176.668 176.600 0.155 0.000 0.933 86 K CA -1.180 55.197 56.287 0.151 0.000 0.798 86 K CB 2.396 34.937 32.500 0.069 0.000 1.238 86 K HN 0.312 nan 8.250 nan 0.000 0.428 87 R N 1.819 122.410 120.500 0.151 0.000 2.641 87 R HA 0.085 4.430 4.340 0.009 0.000 0.269 87 R C -1.838 174.443 176.300 -0.033 0.000 1.074 87 R CA -1.673 54.518 56.100 0.153 0.000 1.133 87 R CB 0.069 30.519 30.300 0.250 0.000 1.029 87 R HN 0.308 nan 8.270 nan 0.000 0.488 88 P HA -0.160 nan 4.420 nan 0.000 0.218 88 P C 1.076 178.078 177.300 -0.497 0.000 1.148 88 P CA 1.417 64.062 63.100 -0.758 0.000 0.822 88 P CB 0.037 30.691 31.700 -1.745 0.000 0.784 89 T N -3.701 110.657 114.554 -0.326 0.000 3.098 89 T HA -0.046 4.310 4.350 0.009 0.000 0.266 89 T C 1.458 176.106 174.700 -0.086 0.000 1.145 89 T CA 0.934 62.900 62.100 -0.223 0.000 1.092 89 T CB -0.670 68.097 68.868 -0.169 0.000 0.908 89 T HN 0.234 nan 8.240 nan 0.000 0.526 90 E N 0.245 120.416 120.200 -0.049 0.000 2.307 90 E HA 0.265 4.620 4.350 0.009 0.000 0.195 90 E C 1.909 178.491 176.600 -0.030 0.000 0.975 90 E CA 0.094 56.487 56.400 -0.011 0.000 0.878 90 E CB 0.032 29.750 29.700 0.029 0.000 0.845 90 E HN 0.429 nan 8.360 nan 0.000 0.488 91 L N 0.431 121.619 121.223 -0.058 0.000 2.131 91 L HA 0.073 4.418 4.340 0.009 0.000 0.206 91 L C 0.778 177.631 176.870 -0.027 0.000 1.087 91 L CA 0.744 55.565 54.840 -0.032 0.000 0.767 91 L CB 0.162 42.216 42.059 -0.009 0.000 0.917 91 L HN 0.010 nan 8.230 nan 0.000 0.441 92 L N -2.361 118.826 121.223 -0.061 0.000 2.376 92 L HA 0.243 4.589 4.340 0.009 0.000 0.258 92 L C 0.844 177.671 176.870 -0.072 0.000 1.013 92 L CA -0.251 54.562 54.840 -0.043 0.000 0.822 92 L CB 2.033 44.087 42.059 -0.009 0.000 1.388 92 L HN -0.173 nan 8.230 nan 0.000 0.413 93 S N -0.654 115.019 115.700 -0.044 0.000 2.501 93 S HA -0.019 4.456 4.470 0.009 0.000 0.220 93 S C 0.666 175.239 174.600 -0.045 0.000 0.997 93 S CA 0.511 58.686 58.200 -0.043 0.000 0.919 93 S CB -0.199 62.990 63.200 -0.018 0.000 0.778 93 S HN 0.814 nan 8.310 nan 0.000 0.523 94 N N 1.432 120.110 118.700 -0.037 0.000 2.599 94 N HA 0.332 5.078 4.740 0.009 0.000 0.309 94 N C -3.177 172.323 175.510 -0.017 0.000 1.743 94 N CA -1.744 51.298 53.050 -0.013 0.000 0.918 94 N CB 0.135 38.633 38.487 0.018 0.000 1.339 94 N HN 0.236 nan 8.380 nan 0.000 0.493 95 P HA 0.091 nan 4.420 nan 0.000 0.268 95 P C -0.556 176.715 177.300 -0.048 0.000 1.205 95 P CA 0.320 63.275 63.100 -0.241 0.000 0.771 95 P CB 1.028 32.102 31.700 -1.043 0.000 0.858 96 Q N 1.668 121.634 119.800 0.277 0.000 2.365 96 Q HA 0.230 4.575 4.340 0.009 0.000 0.269 96 Q C 0.270 176.733 176.000 0.772 0.000 1.061 96 Q CA -0.704 55.395 55.803 0.494 0.000 0.816 96 Q CB 1.945 30.859 28.738 0.293 0.000 1.325 96 Q HN 0.382 nan 8.270 nan 0.000 0.446 97 F N 1.949 122.272 119.950 0.623 0.000 2.053 97 F HA 0.097 4.629 4.527 0.008 0.000 0.292 97 F C 0.565 176.576 175.800 0.352 0.000 1.125 97 F CA 1.201 59.458 58.000 0.428 0.000 1.193 97 F CB 0.477 39.593 39.000 0.194 0.000 0.996 97 F HN 0.449 nan 8.300 nan 0.000 0.470 98 I N 0.777 121.488 120.570 0.235 0.000 2.465 98 I HA 0.334 4.509 4.170 0.009 0.000 0.291 98 I C -1.350 174.832 176.117 0.108 0.000 1.014 98 I CA -0.899 60.428 61.300 0.046 0.000 1.093 98 I CB 2.069 39.957 38.000 -0.186 0.000 1.267 98 I HN -0.402 nan 8.210 nan 0.000 0.431 99 V N 4.702 124.673 119.914 0.096 0.000 2.407 99 V HA 0.279 4.404 4.120 0.009 0.000 0.291 99 V C -0.518 175.610 176.094 0.056 0.000 1.018 99 V CA -0.640 61.709 62.300 0.081 0.000 0.842 99 V CB 1.409 33.276 31.823 0.074 0.000 0.996 99 V HN 0.854 nan 8.190 nan 0.000 0.426 100 D N 3.498 123.926 120.400 0.047 0.000 2.689 100 D HA -0.141 4.504 4.640 0.009 0.000 0.237 100 D C 0.719 177.032 176.300 0.022 0.000 1.148 100 D CA 1.794 55.815 54.000 0.035 0.000 0.656 100 D CB -0.909 39.910 40.800 0.033 0.000 1.050 100 D HN 1.565 nan 8.370 nan 0.000 0.426 101 G N -0.893 107.910 108.800 0.005 0.000 2.733 101 G HA2 0.237 4.202 3.960 0.009 0.000 0.686 101 G HA3 0.237 4.202 3.960 0.009 0.000 0.686 101 G C 0.025 174.845 174.900 -0.134 0.000 1.373 101 G CA -0.008 45.071 45.100 -0.035 0.000 0.838 101 G HN 1.133 nan 8.290 nan 0.000 0.588 102 A N 1.393 124.009 122.820 -0.340 0.000 2.527 102 A HA 0.811 5.136 4.320 0.009 0.000 0.313 102 A C 0.934 178.363 177.584 -0.259 0.000 1.410 102 A CA 1.153 52.749 52.037 -0.734 0.000 1.060 102 A CB -0.225 17.804 19.000 -1.619 0.000 1.137 102 A HN 2.330 nan 8.150 nan 0.000 0.542 103 T N -1.014 113.582 114.554 0.071 0.000 2.907 103 T HA 0.464 4.820 4.350 0.009 0.000 0.290 103 T C 1.164 175.960 174.700 0.159 0.000 1.066 103 T CA -0.468 61.680 62.100 0.081 0.000 1.012 103 T CB 1.172 70.062 68.868 0.037 0.000 1.184 103 T HN 0.676 nan 8.240 nan 0.000 0.522 104 R N 0.100 120.637 120.500 0.062 0.000 2.159 104 R HA -0.112 4.233 4.340 0.009 0.000 0.237 104 R C 1.806 178.104 176.300 -0.003 0.000 1.131 104 R CA 2.115 58.225 56.100 0.017 0.000 0.982 104 R CB -1.612 28.660 30.300 -0.047 0.000 0.868 104 R HN 0.803 nan 8.270 nan 0.000 0.453 105 T N -1.437 113.123 114.554 0.009 0.000 3.007 105 T HA -0.065 4.290 4.350 0.009 0.000 0.270 105 T C 0.813 175.497 174.700 -0.027 0.000 1.107 105 T CA 1.170 63.265 62.100 -0.009 0.000 1.118 105 T CB -0.130 68.740 68.868 0.005 0.000 0.889 105 T HN 0.239 nan 8.240 nan 0.000 0.506 106 D N 0.991 121.399 120.400 0.013 0.000 2.349 106 D HA 0.139 4.784 4.640 0.009 0.000 0.224 106 D C 0.105 176.260 176.300 -0.243 0.000 1.029 106 D CA 0.140 54.105 54.000 -0.059 0.000 0.879 106 D CB 0.077 40.974 40.800 0.162 0.000 0.906 106 D HN 0.426 nan 8.370 nan 0.000 0.528 107 I N 1.742 122.195 120.570 -0.193 0.000 2.412 107 I HA 0.153 4.328 4.170 0.009 0.000 0.279 107 I C -0.475 175.499 176.117 -0.237 0.000 1.063 107 I CA -0.644 60.509 61.300 -0.246 0.000 1.193 107 I CB 0.394 38.285 38.000 -0.182 0.000 1.370 107 I HN -0.153 nan 8.210 nan 0.000 0.479 108 C N 5.015 124.093 119.300 -0.371 0.000 2.321 108 C HA 0.321 4.786 4.460 0.009 0.000 0.323 108 C C 0.765 175.537 174.990 -0.363 0.000 1.191 108 C CA -0.897 57.863 59.018 -0.431 0.000 1.455 108 C CB 0.736 28.005 27.740 -0.786 0.000 2.083 108 C HN 0.676 nan 8.230 nan 0.000 0.442 109 Q N 1.814 121.577 119.800 -0.062 0.000 2.283 109 Q HA 0.327 4.672 4.340 0.009 0.000 0.301 109 Q C 0.821 176.879 176.000 0.097 0.000 1.063 109 Q CA 0.734 56.580 55.803 0.072 0.000 0.952 109 Q CB 0.656 29.549 28.738 0.259 0.000 1.166 109 Q HN 0.942 nan 8.270 nan 0.000 0.381 110 G N 1.860 110.747 108.800 0.145 0.000 2.773 110 G HA2 0.463 4.428 3.960 0.009 0.000 0.186 110 G HA3 0.463 4.428 3.960 0.009 0.000 0.186 110 G C -0.674 174.276 174.900 0.084 0.000 1.411 110 G CA -0.075 45.098 45.100 0.121 0.000 1.054 110 G HN 0.772 nan 8.290 nan 0.000 0.579 111 A N -0.429 122.422 122.820 0.051 0.000 3.135 111 A HA 0.573 4.898 4.320 0.009 0.000 0.253 111 A C -0.458 177.260 177.584 0.223 0.000 1.638 111 A CA 0.010 52.078 52.037 0.052 0.000 1.295 111 A CB -0.895 18.064 19.000 -0.068 0.000 1.106 111 A HN 0.843 nan 8.150 nan 0.000 0.648 112 L N -0.793 120.570 121.223 0.232 0.000 2.565 112 L HA 0.642 4.987 4.340 0.009 0.000 0.261 112 L C 0.318 177.290 176.870 0.169 0.000 0.932 112 L CA 0.007 54.969 54.840 0.203 0.000 0.878 112 L CB 1.677 43.836 42.059 0.167 0.000 1.333 112 L HN 0.190 nan 8.230 nan 0.000 0.409 113 G N 2.069 110.964 108.800 0.159 0.000 3.392 113 G HA2 0.153 4.118 3.960 0.009 0.000 0.247 113 G HA3 0.153 4.118 3.960 0.009 0.000 0.247 113 G C 0.000 175.015 174.900 0.192 0.000 1.161 113 G CA 0.310 45.526 45.100 0.193 0.000 1.739 113 G HN 0.754 nan 8.290 nan 0.000 0.619 114 D N -0.256 120.232 120.400 0.146 0.000 2.894 114 D HA -0.031 4.614 4.640 0.009 0.000 0.248 114 D C 1.883 178.195 176.300 0.021 0.000 1.291 114 D CA -0.419 53.626 54.000 0.074 0.000 0.840 114 D CB -0.826 39.983 40.800 0.014 0.000 1.044 114 D HN 0.267 nan 8.370 nan 0.000 0.484 115 C N -2.462 116.889 119.300 0.086 0.000 2.422 115 C HA -0.037 4.429 4.460 0.009 0.000 0.279 115 C C 2.357 177.270 174.990 -0.128 0.000 1.305 115 C CA -0.010 58.994 59.018 -0.024 0.000 1.757 115 C CB -1.912 25.803 27.740 -0.042 0.000 1.962 115 C HN 0.631 nan 8.230 nan 0.000 0.499 116 W N 1.754 122.934 121.300 -0.199 0.000 2.379 116 W HA 0.010 4.674 4.660 0.007 0.000 0.307 116 W C 2.289 178.555 176.519 -0.421 0.000 1.200 116 W CA 1.386 58.579 57.345 -0.255 0.000 1.297 116 W CB -0.548 28.833 29.460 -0.132 0.000 1.140 116 W HN 0.304 nan 8.180 nan 0.000 0.507 117 L N 0.806 121.741 121.223 -0.480 0.000 2.017 117 L HA -0.157 4.189 4.340 0.009 0.000 0.208 117 L C 2.321 178.773 176.870 -0.697 0.000 1.073 117 L CA 2.023 56.392 54.840 -0.785 0.000 0.745 117 L CB -1.058 40.703 42.059 -0.497 0.000 0.894 117 L HN 0.107 nan 8.230 nan 0.000 0.432 118 L N -0.649 120.314 121.223 -0.432 0.000 2.083 118 L HA -0.166 4.179 4.340 0.009 0.000 0.209 118 L C 2.682 179.323 176.870 -0.382 0.000 1.083 118 L CA 1.105 55.746 54.840 -0.331 0.000 0.752 118 L CB -1.016 40.927 42.059 -0.192 0.000 0.899 118 L HN 0.413 nan 8.230 nan 0.000 0.433 119 A N 0.192 122.735 122.820 -0.462 0.000 1.902 119 A HA -0.153 4.172 4.320 0.009 0.000 0.217 119 A C 2.541 179.789 177.584 -0.560 0.000 1.181 119 A CA 1.701 53.459 52.037 -0.465 0.000 0.623 119 A CB -0.579 18.151 19.000 -0.451 0.000 0.818 119 A HN 0.400 nan 8.150 nan 0.000 0.443 120 A N -0.102 122.186 122.820 -0.886 0.000 1.898 120 A HA -0.047 4.278 4.320 0.009 0.000 0.216 120 A C 2.105 179.337 177.584 -0.587 0.000 1.181 120 A CA 1.455 52.874 52.037 -1.030 0.000 0.620 120 A CB -0.578 17.170 19.000 -2.087 0.000 0.819 120 A HN 0.498 nan 8.150 nan 0.000 0.442 121 I N -0.223 120.083 120.570 -0.441 0.000 2.226 121 I HA -0.272 3.903 4.170 0.009 0.000 0.245 121 I C 2.987 179.073 176.117 -0.052 0.000 1.100 121 I CA 1.004 62.246 61.300 -0.096 0.000 1.374 121 I CB -0.388 37.569 38.000 -0.072 0.000 1.057 121 I HN 0.352 nan 8.210 nan 0.000 0.413 122 A N 0.295 123.029 122.820 -0.143 0.000 1.883 122 A HA -0.227 4.098 4.320 0.009 0.000 0.217 122 A C 2.484 179.999 177.584 -0.115 0.000 1.186 122 A CA 2.402 54.373 52.037 -0.108 0.000 0.624 122 A CB -0.824 18.079 19.000 -0.161 0.000 0.822 122 A HN 0.407 nan 8.150 nan 0.000 0.444 123 S N -0.464 115.128 115.700 -0.180 0.000 2.399 123 S HA -0.131 4.344 4.470 0.009 0.000 0.231 123 S C 1.844 176.392 174.600 -0.087 0.000 1.022 123 S CA 1.376 59.479 58.200 -0.162 0.000 0.983 123 S CB -0.460 62.607 63.200 -0.222 0.000 0.803 123 S HN 0.659 nan 8.310 nan 0.000 0.480 124 L N 2.493 123.695 121.223 -0.036 0.000 2.141 124 L HA -0.072 4.273 4.340 0.009 0.000 0.209 124 L C 2.299 179.188 176.870 0.032 0.000 1.094 124 L CA 2.157 57.029 54.840 0.052 0.000 0.763 124 L CB -1.515 40.650 42.059 0.176 0.000 0.908 124 L HN 0.393 nan 8.230 nan 0.000 0.437 125 T N -2.372 112.195 114.554 0.021 0.000 2.881 125 T HA -0.159 4.196 4.350 0.009 0.000 0.270 125 T C 1.851 176.537 174.700 -0.024 0.000 1.068 125 T CA 1.579 63.676 62.100 -0.005 0.000 1.131 125 T CB -0.926 67.954 68.868 0.019 0.000 0.871 125 T HN 0.466 nan 8.240 nan 0.000 0.479 126 L N 0.916 122.118 121.223 -0.035 0.000 2.465 126 L HA 0.157 4.502 4.340 0.009 0.000 0.224 126 L C 1.243 178.092 176.870 -0.035 0.000 1.145 126 L CA 0.302 55.114 54.840 -0.047 0.000 0.834 126 L CB -0.509 41.505 42.059 -0.075 0.000 0.944 126 L HN 0.266 nan 8.230 nan 0.000 0.451 127 N N 0.164 118.853 118.700 -0.019 0.000 2.609 127 N HA 0.012 4.757 4.740 0.009 0.000 0.234 127 N C 0.282 175.798 175.510 0.010 0.000 1.001 127 N CA -0.045 53.000 53.050 -0.009 0.000 0.926 127 N CB 1.322 39.809 38.487 -0.000 0.000 1.130 127 N HN -0.028 nan 8.380 nan 0.000 0.510 128 D N 1.383 121.786 120.400 0.004 0.000 2.117 128 D HA -0.173 4.472 4.640 0.009 0.000 0.197 128 D C 1.739 178.080 176.300 0.068 0.000 0.987 128 D CA 2.149 56.173 54.000 0.040 0.000 0.829 128 D CB 0.474 41.257 40.800 -0.029 0.000 0.961 128 D HN 0.692 nan 8.370 nan 0.000 0.460 129 T N -1.507 113.043 114.554 -0.007 0.000 2.857 129 T HA -0.131 4.224 4.350 0.009 0.000 0.266 129 T C 2.003 176.700 174.700 -0.005 0.000 1.048 129 T CA 0.809 62.894 62.100 -0.026 0.000 1.139 129 T CB -0.540 68.300 68.868 -0.047 0.000 0.874 129 T HN 0.123 nan 8.240 nan 0.000 0.455 130 L N 0.777 122.004 121.223 0.007 0.000 2.046 130 L HA 0.191 4.537 4.340 0.009 0.000 0.208 130 L C 2.360 179.224 176.870 -0.011 0.000 1.077 130 L CA 1.457 56.300 54.840 0.005 0.000 0.747 130 L CB -1.027 41.072 42.059 0.066 0.000 0.896 130 L HN 0.328 nan 8.230 nan 0.000 0.432 131 L N -0.759 120.474 121.223 0.016 0.000 2.043 131 L HA -0.270 4.075 4.340 0.009 0.000 0.212 131 L C 2.426 179.240 176.870 -0.093 0.000 1.075 131 L CA 1.950 56.773 54.840 -0.029 0.000 0.752 131 L CB -0.926 41.096 42.059 -0.062 0.000 0.891 131 L HN 0.442 nan 8.230 nan 0.000 0.432 132 H N -1.573 117.427 119.070 -0.116 0.000 2.547 132 H HA -0.020 4.541 4.556 0.008 0.000 0.272 132 H C 2.072 177.321 175.328 -0.131 0.000 0.989 132 H CA 0.716 56.677 56.048 -0.145 0.000 1.214 132 H CB 0.381 29.995 29.762 -0.246 0.000 1.389 132 H HN 0.286 nan 8.280 nan 0.000 0.577 133 R N 0.753 121.184 120.500 -0.114 0.000 2.051 133 R HA -0.054 4.291 4.340 0.009 0.000 0.225 133 R C 2.272 178.417 176.300 -0.258 0.000 1.155 133 R CA 1.064 56.982 56.100 -0.304 0.000 0.945 133 R CB -0.673 29.250 30.300 -0.627 0.000 0.840 133 R HN -0.039 nan 8.270 nan 0.000 0.432 134 V N -0.010 119.794 119.914 -0.184 0.000 2.343 134 V HA -0.084 4.041 4.120 0.009 0.000 0.247 134 V C 0.611 176.813 176.094 0.179 0.000 1.051 134 V CA 1.292 63.597 62.300 0.008 0.000 1.036 134 V CB -0.162 31.731 31.823 0.117 0.000 0.654 134 V HN 0.096 nan 8.190 nan 0.000 0.451 135 V N 2.171 122.167 119.914 0.137 0.000 2.275 135 V HA 0.314 4.439 4.120 0.009 0.000 0.272 135 V C -2.592 173.545 176.094 0.072 0.000 1.028 135 V CA -1.827 60.593 62.300 0.200 0.000 0.810 135 V CB 0.734 32.588 31.823 0.052 0.000 1.043 135 V HN 0.324 nan 8.190 nan 0.000 0.453 136 P HA 0.151 nan 4.420 nan 0.000 0.265 136 P C 0.213 177.505 177.300 -0.014 0.000 1.222 136 P CA 0.151 63.174 63.100 -0.127 0.000 0.767 136 P CB 0.456 31.878 31.700 -0.465 0.000 0.801 137 H N 2.157 121.195 119.070 -0.053 0.000 2.529 137 H HA 0.037 4.599 4.556 0.009 0.000 0.277 137 H C 2.186 177.538 175.328 0.040 0.000 0.999 137 H CA 1.467 57.527 56.048 0.020 0.000 1.256 137 H CB -0.463 29.299 29.762 -0.001 0.000 1.402 137 H HN 0.518 nan 8.280 nan 0.000 0.566 138 G N 0.161 109.010 108.800 0.082 0.000 2.462 138 G HA2 -0.204 3.761 3.960 0.009 0.000 0.220 138 G HA3 -0.204 3.761 3.960 0.009 0.000 0.220 138 G C 0.508 175.395 174.900 -0.023 0.000 1.121 138 G CA 0.133 45.256 45.100 0.038 0.000 0.758 138 G HN 0.396 nan 8.290 nan 0.000 0.559 139 Q N 0.330 120.030 119.800 -0.167 0.000 2.352 139 Q HA 0.469 4.814 4.340 0.009 0.000 0.260 139 Q C 0.034 175.931 176.000 -0.171 0.000 0.976 139 Q CA 0.125 55.734 55.803 -0.324 0.000 0.881 139 Q CB 1.257 29.530 28.738 -0.775 0.000 1.235 139 Q HN 0.384 nan 8.270 nan 0.000 0.419 140 S N 0.168 115.832 115.700 -0.060 0.000 2.688 140 S HA 0.460 4.935 4.470 0.009 0.000 0.275 140 S C -0.525 174.115 174.600 0.068 0.000 1.175 140 S CA -0.821 57.451 58.200 0.120 0.000 0.818 140 S CB 0.289 63.597 63.200 0.180 0.000 1.157 140 S HN 0.506 nan 8.310 nan 0.000 0.482 141 F N 1.163 121.293 119.950 0.301 0.000 2.749 141 F HA 0.299 4.831 4.527 0.009 0.000 0.300 141 F C 2.342 178.167 175.800 0.042 0.000 1.103 141 F CA -0.015 58.081 58.000 0.160 0.000 1.342 141 F CB -0.014 39.004 39.000 0.030 0.000 1.098 141 F HN 0.535 nan 8.300 nan 0.000 0.586 142 Q N 0.140 120.078 119.800 0.230 0.000 1.940 142 Q HA 0.041 4.386 4.340 0.009 0.000 0.200 142 Q C 0.243 176.318 176.000 0.125 0.000 0.977 142 Q CA 0.570 56.462 55.803 0.149 0.000 0.841 142 Q CB -0.179 28.637 28.738 0.129 0.000 0.901 142 Q HN 0.130 nan 8.270 nan 0.000 0.446 143 N N 0.635 119.394 118.700 0.099 0.000 2.444 143 N HA 0.192 4.937 4.740 0.009 0.000 0.271 143 N C -0.034 175.509 175.510 0.056 0.000 1.069 143 N CA 0.666 53.757 53.050 0.069 0.000 0.965 143 N CB 1.253 39.768 38.487 0.047 0.000 1.092 143 N HN 0.581 nan 8.380 nan 0.000 0.476 144 G N 1.804 110.634 108.800 0.049 0.000 2.350 144 G HA2 -0.308 3.657 3.960 0.009 0.000 0.298 144 G HA3 -0.308 3.657 3.960 0.009 0.000 0.298 144 G C -0.467 174.435 174.900 0.002 0.000 1.037 144 G CA 0.067 45.170 45.100 0.006 0.000 1.074 144 G HN 0.692 nan 8.290 nan 0.000 0.511 145 Y N -0.099 120.167 120.300 -0.056 0.000 2.336 145 Y HA 0.502 5.057 4.550 0.008 0.000 0.335 145 Y C 0.698 176.560 175.900 -0.062 0.000 1.046 145 Y CA -0.330 57.728 58.100 -0.069 0.000 1.198 145 Y CB 1.321 39.808 38.460 0.045 0.000 1.182 145 Y HN 0.595 nan 8.280 nan 0.000 0.502 146 A N 4.043 126.414 122.820 -0.750 0.000 2.624 146 A HA 0.455 4.780 4.320 0.009 0.000 0.287 146 A C 1.166 178.369 177.584 -0.634 0.000 1.087 146 A CA 0.086 51.773 52.037 -0.584 0.000 0.964 146 A CB -0.774 18.015 19.000 -0.353 0.000 1.231 146 A HN 1.718 nan 8.150 nan 0.000 0.551 147 G N -0.110 107.993 108.800 -1.162 0.000 2.176 147 G HA2 -0.218 3.747 3.960 0.009 0.000 0.252 147 G HA3 -0.218 3.747 3.960 0.009 0.000 0.252 147 G C 0.019 174.919 174.900 -0.001 0.000 1.024 147 G CA 0.671 45.521 45.100 -0.416 0.000 0.755 147 G HN 1.159 nan 8.290 nan 0.000 0.507 148 I N -1.047 119.355 120.570 -0.280 0.000 2.686 148 I HA 0.830 5.005 4.170 0.009 0.000 0.295 148 I C -0.936 174.923 176.117 -0.430 0.000 1.114 148 I CA -1.521 59.687 61.300 -0.154 0.000 1.038 148 I CB 1.385 39.128 38.000 -0.428 0.000 1.238 148 I HN -0.070 nan 8.210 nan 0.000 0.420 149 F N 5.134 125.152 119.950 0.113 0.000 2.629 149 F HA 0.611 5.143 4.527 0.008 0.000 0.316 149 F C -0.366 175.338 175.800 -0.159 0.000 1.081 149 F CA -0.531 57.415 58.000 -0.091 0.000 0.954 149 F CB 1.742 40.674 39.000 -0.113 0.000 1.337 149 F HN 0.454 nan 8.300 nan 0.000 0.474 150 H N -0.547 118.178 119.070 -0.575 0.000 2.980 150 H HA 0.695 5.256 4.556 0.008 0.000 0.367 150 H C -2.209 172.643 175.328 -0.794 0.000 1.206 150 H CA -1.331 54.398 56.048 -0.532 0.000 1.126 150 H CB 2.004 31.381 29.762 -0.642 0.000 1.838 150 H HN 0.492 nan 8.280 nan 0.000 0.552 151 F N -0.233 119.668 119.950 -0.082 0.000 2.613 151 F HA 0.270 4.802 4.527 0.008 0.000 0.310 151 F C -0.118 175.667 175.800 -0.024 0.000 1.085 151 F CA -0.794 57.148 58.000 -0.097 0.000 0.945 151 F CB 2.695 41.669 39.000 -0.044 0.000 1.298 151 F HN 0.485 nan 8.300 nan 0.000 0.455 152 Q N 2.087 121.984 119.800 0.162 0.000 2.398 152 Q HA 0.587 4.932 4.340 0.009 0.000 0.251 152 Q C -1.591 174.590 176.000 0.302 0.000 0.999 152 Q CA -0.530 55.371 55.803 0.164 0.000 0.874 152 Q CB 0.779 29.510 28.738 -0.012 0.000 1.215 152 Q HN 0.454 nan 8.270 nan 0.000 0.470 153 L N 2.633 124.027 121.223 0.285 0.000 2.334 153 L HA 0.390 4.735 4.340 0.009 0.000 0.275 153 L C -0.816 176.219 176.870 0.275 0.000 1.036 153 L CA -0.371 54.588 54.840 0.197 0.000 0.807 153 L CB 1.040 42.964 42.059 -0.226 0.000 1.231 153 L HN 0.652 nan 8.230 nan 0.000 0.438 154 W N 4.537 125.768 121.300 -0.115 0.000 2.481 154 W HA 0.395 5.061 4.660 0.010 0.000 0.320 154 W C -0.838 175.517 176.519 -0.272 0.000 1.209 154 W CA -0.194 56.862 57.345 -0.482 0.000 1.400 154 W CB 1.211 30.227 29.460 -0.740 0.000 1.361 154 W HN 0.565 nan 8.180 nan 0.000 0.456 155 Q N 4.072 123.488 119.800 -0.640 0.000 2.320 155 Q HA 0.275 4.620 4.340 0.009 0.000 0.272 155 Q C -0.244 175.455 176.000 -0.502 0.000 1.023 155 Q CA -0.519 54.957 55.803 -0.545 0.000 0.855 155 Q CB 0.988 29.462 28.738 -0.440 0.000 1.367 155 Q HN 0.406 nan 8.270 nan 0.000 0.406 156 F N 1.424 121.218 119.950 -0.260 0.000 3.034 156 F HA -0.204 4.328 4.527 0.008 0.000 0.286 156 F C 1.108 176.710 175.800 -0.329 0.000 0.804 156 F CA 1.309 59.182 58.000 -0.211 0.000 1.161 156 F CB -1.833 37.083 39.000 -0.140 0.000 1.317 156 F HN 0.892 nan 8.300 nan 0.000 0.453 157 G N -0.102 108.427 108.800 -0.452 0.000 2.160 157 G HA2 -0.115 3.850 3.960 0.009 0.000 0.244 157 G HA3 -0.115 3.850 3.960 0.009 0.000 0.244 157 G C 0.009 174.311 174.900 -0.997 0.000 1.022 157 G CA 0.587 45.380 45.100 -0.513 0.000 0.741 157 G HN 1.051 nan 8.290 nan 0.000 0.508 158 E N -2.185 117.131 120.200 -1.473 0.000 2.437 158 E HA 0.501 4.856 4.350 0.009 0.000 0.280 158 E C -0.775 175.203 176.600 -1.037 0.000 1.044 158 E CA -1.668 53.989 56.400 -1.239 0.000 0.826 158 E CB 0.593 30.048 29.700 -0.408 0.000 1.358 158 E HN 0.196 nan 8.360 nan 0.000 0.459 159 W N 1.143 122.289 121.300 -0.257 0.000 2.303 159 W HA 0.428 5.092 4.660 0.008 0.000 0.318 159 W C -0.588 175.919 176.519 -0.020 0.000 1.362 159 W CA -0.405 56.931 57.345 -0.014 0.000 1.234 159 W CB 1.152 30.686 29.460 0.123 0.000 1.248 159 W HN 0.165 nan 8.180 nan 0.000 0.546 160 V N 3.698 123.790 119.914 0.297 0.000 2.483 160 V HA 0.077 4.202 4.120 0.009 0.000 0.297 160 V C -0.566 175.652 176.094 0.208 0.000 1.027 160 V CA -0.959 61.466 62.300 0.208 0.000 0.855 160 V CB 1.574 33.504 31.823 0.179 0.000 0.995 160 V HN 0.350 nan 8.190 nan 0.000 0.424 161 D N 3.395 123.909 120.400 0.190 0.000 2.343 161 D HA 0.437 5.082 4.640 0.009 0.000 0.255 161 D C -0.611 175.803 176.300 0.190 0.000 1.187 161 D CA 0.277 54.382 54.000 0.175 0.000 0.875 161 D CB 1.247 42.127 40.800 0.132 0.000 1.136 161 D HN 0.312 nan 8.370 nan 0.000 0.469 162 V N 5.199 125.219 119.914 0.177 0.000 2.444 162 V HA 0.307 4.432 4.120 0.009 0.000 0.294 162 V C 0.137 176.364 176.094 0.222 0.000 1.022 162 V CA -0.967 61.437 62.300 0.174 0.000 0.850 162 V CB 1.438 33.259 31.823 -0.003 0.000 0.992 162 V HN 0.492 nan 8.190 nan 0.000 0.426 163 V N 4.824 124.882 119.914 0.240 0.000 2.743 163 V HA 0.920 5.046 4.120 0.009 0.000 0.301 163 V C -0.169 176.126 176.094 0.335 0.000 1.057 163 V CA -0.363 62.084 62.300 0.246 0.000 1.006 163 V CB 1.680 33.584 31.823 0.135 0.000 1.024 163 V HN 0.921 nan 8.190 nan 0.000 0.473 164 V N 1.042 121.199 119.914 0.405 0.000 2.971 164 V HA 0.725 4.850 4.120 0.009 0.000 0.309 164 V C -0.688 175.777 176.094 0.618 0.000 1.130 164 V CA -0.595 62.013 62.300 0.514 0.000 0.964 164 V CB 1.515 33.639 31.823 0.502 0.000 1.029 164 V HN 1.174 nan 8.190 nan 0.000 0.427 165 D N 1.217 122.029 120.400 0.688 0.000 2.354 165 D HA 0.282 4.927 4.640 0.009 0.000 0.247 165 D C 0.393 177.028 176.300 0.560 0.000 1.138 165 D CA -0.048 54.336 54.000 0.640 0.000 0.958 165 D CB 0.984 42.025 40.800 0.402 0.000 1.144 165 D HN 0.760 nan 8.370 nan 0.000 0.458 166 D N 0.539 121.273 120.400 0.555 0.000 2.325 166 D HA 0.014 4.659 4.640 0.009 0.000 0.225 166 D C 0.235 176.808 176.300 0.454 0.000 1.096 166 D CA -0.414 53.928 54.000 0.570 0.000 0.844 166 D CB -0.532 40.716 40.800 0.746 0.000 0.925 166 D HN 0.319 nan 8.370 nan 0.000 0.513 167 L N 0.624 122.107 121.223 0.433 0.000 2.462 167 L HA 0.217 4.562 4.340 0.009 0.000 0.272 167 L C 0.124 177.354 176.870 0.600 0.000 1.166 167 L CA 0.138 55.248 54.840 0.449 0.000 0.880 167 L CB 0.547 42.846 42.059 0.400 0.000 1.142 167 L HN -0.062 nan 8.230 nan 0.000 0.473 168 L N 5.306 126.795 121.223 0.444 0.000 2.388 168 L HA 0.509 4.854 4.340 0.009 0.000 0.264 168 L C -2.405 174.432 176.870 -0.054 0.000 0.998 168 L CA -2.071 52.946 54.840 0.295 0.000 0.817 168 L CB 2.384 44.597 42.059 0.257 0.000 1.338 168 L HN 0.325 nan 8.230 nan 0.000 0.414 169 P HA 0.224 nan 4.420 nan 0.000 0.271 169 P C -1.031 175.998 177.300 -0.451 0.000 1.226 169 P CA 0.141 62.800 63.100 -0.736 0.000 0.765 169 P CB 0.509 31.671 31.700 -0.897 0.000 0.835 170 I N 3.651 124.007 120.570 -0.356 0.000 2.569 170 I HA 0.472 4.647 4.170 0.009 0.000 0.296 170 I C 0.126 176.084 176.117 -0.266 0.000 1.028 170 I CA -0.351 60.797 61.300 -0.253 0.000 1.082 170 I CB 2.036 39.957 38.000 -0.132 0.000 1.264 170 I HN 0.125 nan 8.210 nan 0.000 0.429 171 K N 4.399 124.646 120.400 -0.254 0.000 2.535 171 K HA 0.341 4.666 4.320 0.009 0.000 0.250 171 K C -1.142 175.352 176.600 -0.177 0.000 0.948 171 K CA -0.412 55.742 56.287 -0.222 0.000 0.796 171 K CB 1.117 33.464 32.500 -0.256 0.000 1.216 171 K HN 0.618 nan 8.250 nan 0.000 0.432 172 D N 2.978 123.294 120.400 -0.141 0.000 2.837 172 D HA -0.196 4.450 4.640 0.009 0.000 0.230 172 D C 0.596 176.834 176.300 -0.104 0.000 1.152 172 D CA 1.802 55.735 54.000 -0.111 0.000 0.736 172 D CB -1.171 39.565 40.800 -0.107 0.000 1.084 172 D HN 1.097 nan 8.370 nan 0.000 0.429 173 G N -0.684 108.056 108.800 -0.100 0.000 2.179 173 G HA2 -0.350 3.615 3.960 0.009 0.000 0.260 173 G HA3 -0.350 3.615 3.960 0.009 0.000 0.260 173 G C 0.219 175.066 174.900 -0.089 0.000 0.977 173 G CA 0.881 45.932 45.100 -0.080 0.000 0.641 173 G HN 0.519 nan 8.290 nan 0.000 0.533 174 K N -0.362 119.960 120.400 -0.130 0.000 2.385 174 K HA 0.675 5.001 4.320 0.009 0.000 0.248 174 K C 0.521 177.005 176.600 -0.193 0.000 0.955 174 K CA -1.156 55.035 56.287 -0.159 0.000 0.816 174 K CB 1.944 34.317 32.500 -0.212 0.000 1.250 174 K HN 0.098 nan 8.250 nan 0.000 0.434 175 L N 1.748 122.867 121.223 -0.174 0.000 2.543 175 L HA -0.097 4.248 4.340 0.009 0.000 0.285 175 L C 1.275 177.940 176.870 -0.342 0.000 1.236 175 L CA -0.107 54.614 54.840 -0.198 0.000 0.871 175 L CB 0.173 42.181 42.059 -0.084 0.000 1.121 175 L HN 0.530 nan 8.230 nan 0.000 0.501 176 V N 2.034 121.625 119.914 -0.539 0.000 2.685 176 V HA -0.045 4.080 4.120 0.009 0.000 0.244 176 V C 0.832 176.453 176.094 -0.788 0.000 1.054 176 V CA 1.028 62.844 62.300 -0.807 0.000 1.076 176 V CB -0.328 30.733 31.823 -1.270 0.000 0.725 176 V HN 0.490 nan 8.190 nan 0.000 0.467 177 F N -1.076 118.767 119.950 -0.178 0.000 2.672 177 F HA 0.474 5.006 4.527 0.009 0.000 0.245 177 F C 0.581 176.391 175.800 0.016 0.000 1.151 177 F CA -1.131 56.805 58.000 -0.107 0.000 1.018 177 F CB -0.569 38.312 39.000 -0.199 0.000 2.068 177 F HN -0.326 nan 8.300 nan 0.000 0.583 178 V N 2.290 122.341 119.914 0.228 0.000 2.694 178 V HA 0.108 4.233 4.120 0.009 0.000 0.306 178 V C -0.263 175.858 176.094 0.046 0.000 1.054 178 V CA 0.172 62.507 62.300 0.058 0.000 1.161 178 V CB -0.403 31.388 31.823 -0.053 0.000 0.916 178 V HN 0.716 nan 8.190 nan 0.000 0.490 179 H N 3.316 122.305 119.070 -0.135 0.000 2.894 179 H HA 0.587 5.148 4.556 0.009 0.000 0.368 179 H C -0.515 174.677 175.328 -0.227 0.000 1.181 179 H CA -0.737 55.194 56.048 -0.195 0.000 1.146 179 H CB 1.585 31.245 29.762 -0.170 0.000 1.839 179 H HN 0.551 nan 8.280 nan 0.000 0.557 180 S N -0.634 114.923 115.700 -0.239 0.000 2.616 180 S HA 0.483 4.958 4.470 0.009 0.000 0.277 180 S C 1.340 175.868 174.600 -0.120 0.000 1.234 180 S CA 0.007 58.063 58.200 -0.240 0.000 1.028 180 S CB 0.887 63.937 63.200 -0.251 0.000 0.988 180 S HN 0.815 nan 8.310 nan 0.000 0.522 181 A N 2.368 125.132 122.820 -0.093 0.000 1.978 181 A HA 0.021 4.346 4.320 0.009 0.000 0.220 181 A C 0.949 178.514 177.584 -0.031 0.000 1.170 181 A CA 1.277 53.295 52.037 -0.031 0.000 0.636 181 A CB -0.649 18.338 19.000 -0.023 0.000 0.810 181 A HN 0.791 nan 8.150 nan 0.000 0.448 182 E N 0.231 120.399 120.200 -0.054 0.000 2.129 182 E HA 0.423 4.778 4.350 0.009 0.000 0.283 182 E C 1.211 177.735 176.600 -0.127 0.000 1.080 182 E CA 0.328 56.691 56.400 -0.062 0.000 0.867 182 E CB 0.649 30.327 29.700 -0.037 0.000 1.056 182 E HN 0.189 nan 8.360 nan 0.000 0.404 183 G N 3.893 112.629 108.800 -0.108 0.000 2.470 183 G HA2 -0.293 3.672 3.960 0.009 0.000 0.220 183 G HA3 -0.293 3.672 3.960 0.009 0.000 0.220 183 G C 0.962 175.719 174.900 -0.238 0.000 1.121 183 G CA 0.846 45.856 45.100 -0.150 0.000 0.766 183 G HN 0.708 nan 8.290 nan 0.000 0.553 184 N N -1.071 117.522 118.700 -0.179 0.000 2.214 184 N HA 0.151 4.897 4.740 0.009 0.000 0.214 184 N C 0.273 175.676 175.510 -0.178 0.000 1.132 184 N CA -0.281 52.712 53.050 -0.094 0.000 0.856 184 N CB 0.339 38.854 38.487 0.046 0.000 1.020 184 N HN 0.297 nan 8.380 nan 0.000 0.509 185 E N 0.016 119.957 120.200 -0.432 0.000 2.191 185 E HA 0.189 4.544 4.350 0.009 0.000 0.278 185 E C -0.914 175.312 176.600 -0.624 0.000 0.972 185 E CA -0.680 55.555 56.400 -0.274 0.000 0.804 185 E CB 0.652 30.288 29.700 -0.106 0.000 1.110 185 E HN 0.302 nan 8.360 nan 0.000 0.394 186 F N 3.232 123.207 119.950 0.041 0.000 2.798 186 F HA 0.107 4.639 4.527 0.009 0.000 0.328 186 F C 1.354 177.083 175.800 -0.120 0.000 1.098 186 F CA -0.818 57.188 58.000 0.011 0.000 1.172 186 F CB 0.098 39.221 39.000 0.204 0.000 1.072 186 F HN 0.648 nan 8.300 nan 0.000 0.555 187 W N 1.288 122.405 121.300 -0.305 0.000 2.321 187 W HA -0.220 4.445 4.660 0.008 0.000 0.306 187 W C 1.767 178.163 176.519 -0.204 0.000 1.217 187 W CA 1.729 58.697 57.345 -0.628 0.000 1.257 187 W CB -1.514 27.262 29.460 -1.140 0.000 1.145 187 W HN 0.163 nan 8.180 nan 0.000 0.509 188 S N 1.379 116.271 115.700 -1.347 0.000 2.414 188 S HA 0.130 4.605 4.470 0.009 0.000 0.227 188 S C 2.233 176.540 174.600 -0.490 0.000 1.022 188 S CA 1.121 58.566 58.200 -1.259 0.000 0.958 188 S CB -0.870 61.377 63.200 -1.589 0.000 0.797 188 S HN 0.319 nan 8.310 nan 0.000 0.493 189 A N 2.308 124.962 122.820 -0.276 0.000 1.877 189 A HA 0.139 4.464 4.320 0.009 0.000 0.216 189 A C 2.292 179.948 177.584 0.122 0.000 1.186 189 A CA 1.385 53.429 52.037 0.010 0.000 0.620 189 A CB -0.924 18.163 19.000 0.145 0.000 0.822 189 A HN 0.508 nan 8.150 nan 0.000 0.443 190 L N -1.083 120.227 121.223 0.145 0.000 2.083 190 L HA -0.160 4.186 4.340 0.009 0.000 0.209 190 L C 2.541 179.352 176.870 -0.098 0.000 1.083 190 L CA 1.045 56.034 54.840 0.248 0.000 0.752 190 L CB -0.488 41.867 42.059 0.494 0.000 0.899 190 L HN 0.462 nan 8.230 nan 0.000 0.433 191 L N 0.072 121.006 121.223 -0.482 0.000 2.017 191 L HA -0.220 4.126 4.340 0.009 0.000 0.208 191 L C 2.466 179.185 176.870 -0.252 0.000 1.073 191 L CA 1.804 56.130 54.840 -0.857 0.000 0.745 191 L CB -0.656 41.059 42.059 -0.573 0.000 0.894 191 L HN 0.271 nan 8.230 nan 0.000 0.432 192 E N -0.471 119.685 120.200 -0.074 0.000 2.118 192 E HA -0.312 4.043 4.350 0.009 0.000 0.195 192 E C 2.248 178.875 176.600 0.044 0.000 0.992 192 E CA 1.454 57.897 56.400 0.073 0.000 0.804 192 E CB -0.102 29.663 29.700 0.108 0.000 0.741 192 E HN 0.502 nan 8.360 nan 0.000 0.458 193 K N -0.052 120.398 120.400 0.083 0.000 2.063 193 K HA -0.172 4.153 4.320 0.009 0.000 0.208 193 K C 2.037 178.562 176.600 -0.124 0.000 1.048 193 K CA 1.161 57.480 56.287 0.054 0.000 0.928 193 K CB -0.165 32.544 32.500 0.349 0.000 0.713 193 K HN 0.150 nan 8.250 nan 0.000 0.442 194 A N 0.139 122.884 122.820 -0.125 0.000 1.933 194 A HA -0.167 4.158 4.320 0.009 0.000 0.218 194 A C 1.899 179.254 177.584 -0.382 0.000 1.175 194 A CA 1.255 53.156 52.037 -0.228 0.000 0.628 194 A CB -0.743 18.128 19.000 -0.216 0.000 0.814 194 A HN 0.417 nan 8.150 nan 0.000 0.444 195 Y N -0.249 119.906 120.300 -0.242 0.000 2.200 195 Y HA -0.076 4.479 4.550 0.008 0.000 0.290 195 Y C 2.938 178.671 175.900 -0.278 0.000 1.137 195 Y CA 0.992 58.966 58.100 -0.211 0.000 1.163 195 Y CB -0.350 38.039 38.460 -0.119 0.000 0.988 195 Y HN 0.335 nan 8.280 nan 0.000 0.518 196 A N 0.324 122.996 122.820 -0.246 0.000 1.917 196 A HA -0.294 4.032 4.320 0.009 0.000 0.219 196 A C 2.202 179.431 177.584 -0.591 0.000 1.182 196 A CA 2.126 53.915 52.037 -0.414 0.000 0.633 196 A CB -0.704 17.760 19.000 -0.893 0.000 0.819 196 A HN 0.446 nan 8.150 nan 0.000 0.448 197 K N -0.028 119.798 120.400 -0.958 0.000 2.026 197 K HA -0.132 4.193 4.320 0.009 0.000 0.208 197 K C 1.818 178.107 176.600 -0.520 0.000 1.048 197 K CA 1.972 57.503 56.287 -1.260 0.000 0.929 197 K CB -0.360 31.602 32.500 -0.896 0.000 0.713 197 K HN 0.480 nan 8.250 nan 0.000 0.439 198 V N -1.020 118.628 119.914 -0.442 0.000 3.141 198 V HA -0.028 4.097 4.120 0.009 0.000 0.265 198 V C 0.985 177.015 176.094 -0.106 0.000 1.126 198 V CA 1.388 63.460 62.300 -0.381 0.000 1.141 198 V CB -0.436 31.036 31.823 -0.584 0.000 0.743 198 V HN 0.276 nan 8.190 nan 0.000 0.492 199 N N 0.530 119.191 118.700 -0.064 0.000 2.236 199 N HA 0.241 4.986 4.740 0.009 0.000 0.196 199 N C 1.586 177.166 175.510 0.116 0.000 1.114 199 N CA 0.915 53.999 53.050 0.056 0.000 0.859 199 N CB 1.290 39.840 38.487 0.105 0.000 0.982 199 N HN 0.716 nan 8.380 nan 0.000 0.493 200 G N 1.250 110.115 108.800 0.109 0.000 2.253 200 G HA2 -0.291 3.674 3.960 0.009 0.000 0.251 200 G HA3 -0.291 3.674 3.960 0.009 0.000 0.251 200 G C 0.130 175.292 174.900 0.436 0.000 0.998 200 G CA 0.677 45.932 45.100 0.258 0.000 0.621 200 G HN 0.660 nan 8.290 nan 0.000 0.524 201 S N -2.323 113.600 115.700 0.371 0.000 2.615 201 S HA 0.621 5.097 4.470 0.009 0.000 0.268 201 S C 0.256 175.017 174.600 0.269 0.000 1.146 201 S CA 0.081 58.549 58.200 0.448 0.000 0.818 201 S CB 0.654 64.117 63.200 0.438 0.000 1.111 201 S HN 0.360 nan 8.310 nan 0.000 0.465 202 Y N 0.813 121.243 120.300 0.216 0.000 2.184 202 Y HA 0.039 4.594 4.550 0.009 0.000 0.290 202 Y C 2.712 178.567 175.900 -0.075 0.000 1.129 202 Y CA 1.956 60.022 58.100 -0.058 0.000 1.144 202 Y CB -0.149 38.040 38.460 -0.451 0.000 0.995 202 Y HN 0.957 nan 8.280 nan 0.000 0.513 203 E N 0.303 120.559 120.200 0.093 0.000 2.171 203 E HA -0.257 4.098 4.350 0.009 0.000 0.197 203 E C 2.164 178.828 176.600 0.106 0.000 0.997 203 E CA 1.039 57.407 56.400 -0.052 0.000 0.810 203 E CB -0.209 29.226 29.700 -0.442 0.000 0.738 203 E HN 0.435 nan 8.360 nan 0.000 0.467 204 A N 0.451 123.450 122.820 0.299 0.000 2.125 204 A HA -0.113 4.212 4.320 0.009 0.000 0.219 204 A C 1.989 179.767 177.584 0.322 0.000 1.156 204 A CA 0.884 53.151 52.037 0.383 0.000 0.671 204 A CB -0.430 18.782 19.000 0.354 0.000 0.794 204 A HN 0.335 nan 8.150 nan 0.000 0.459 205 L N -0.884 120.480 121.223 0.236 0.000 2.418 205 L HA 0.044 4.389 4.340 0.009 0.000 0.218 205 L C 1.591 178.622 176.870 0.269 0.000 1.125 205 L CA 0.042 55.006 54.840 0.207 0.000 0.835 205 L CB -0.312 41.789 42.059 0.070 0.000 0.953 205 L HN 0.341 nan 8.230 nan 0.000 0.454 206 S N -0.841 115.016 115.700 0.261 0.000 2.617 206 S HA 0.575 5.050 4.470 0.009 0.000 0.259 206 S C 0.454 175.268 174.600 0.357 0.000 1.301 206 S CA 0.290 58.642 58.200 0.253 0.000 0.984 206 S CB 1.129 64.421 63.200 0.154 0.000 0.954 206 S HN 0.459 nan 8.310 nan 0.000 0.572 207 G N 0.645 109.618 108.800 0.289 0.000 2.295 207 G HA2 0.305 4.270 3.960 0.009 0.000 0.155 207 G HA3 0.305 4.270 3.960 0.009 0.000 0.155 207 G C -0.075 174.961 174.900 0.226 0.000 1.307 207 G CA -0.122 45.115 45.100 0.228 0.000 1.140 207 G HN 1.174 nan 8.290 nan 0.000 0.470 208 G N -0.780 108.136 108.800 0.194 0.000 2.531 208 G HA2 0.592 4.557 3.960 0.009 0.000 0.313 208 G HA3 0.592 4.557 3.960 0.009 0.000 0.313 208 G C 1.233 176.299 174.900 0.276 0.000 1.238 208 G CA 1.199 46.406 45.100 0.179 0.000 0.994 208 G HN 1.708 nan 8.290 nan 0.000 0.493 209 S N -1.377 114.465 115.700 0.236 0.000 2.562 209 S HA 0.113 4.588 4.470 0.009 0.000 0.221 209 S C 1.019 175.828 174.600 0.348 0.000 0.975 209 S CA 0.382 58.753 58.200 0.285 0.000 0.918 209 S CB -0.016 63.324 63.200 0.235 0.000 0.772 209 S HN 0.417 nan 8.310 nan 0.000 0.531 210 T N 2.029 116.712 114.554 0.216 0.000 2.923 210 T HA 0.352 4.707 4.350 0.009 0.000 0.281 210 T C 0.409 174.966 174.700 -0.238 0.000 0.995 210 T CA -0.622 61.575 62.100 0.161 0.000 0.985 210 T CB 1.368 70.295 68.868 0.098 0.000 1.114 210 T HN 0.162 nan 8.240 nan 0.000 0.548 211 S N 1.971 117.475 115.700 -0.327 0.000 3.120 211 S HA 0.045 4.520 4.470 0.009 0.000 0.259 211 S C 0.302 174.678 174.600 -0.373 0.000 1.191 211 S CA -0.106 57.759 58.200 -0.559 0.000 1.257 211 S CB -0.469 62.557 63.200 -0.290 0.000 0.964 211 S HN 0.391 nan 8.310 nan 0.000 0.473 212 E N 1.378 121.308 120.200 -0.451 0.000 2.292 212 E HA 0.223 4.578 4.350 0.009 0.000 0.265 212 E C 1.257 177.312 176.600 -0.908 0.000 1.093 212 E CA 0.182 56.268 56.400 -0.523 0.000 0.922 212 E CB 0.397 29.875 29.700 -0.369 0.000 1.001 212 E HN 0.549 nan 8.360 nan 0.000 0.444 213 G N 3.843 112.309 108.800 -0.556 0.000 2.168 213 G HA2 -0.310 3.655 3.960 0.009 0.000 0.263 213 G HA3 -0.310 3.655 3.960 0.009 0.000 0.263 213 G C 0.098 174.745 174.900 -0.422 0.000 0.977 213 G CA 0.109 44.931 45.100 -0.463 0.000 0.659 213 G HN 0.445 nan 8.290 nan 0.000 0.533 214 F N 1.117 120.979 119.950 -0.147 0.000 2.404 214 F HA 0.604 5.136 4.527 0.008 0.000 0.354 214 F C 0.837 176.601 175.800 -0.059 0.000 1.122 214 F CA -1.317 56.610 58.000 -0.122 0.000 1.080 214 F CB 1.044 39.834 39.000 -0.350 0.000 1.131 214 F HN -0.036 nan 8.300 nan 0.000 0.471 215 E N 1.303 121.626 120.200 0.206 0.000 2.435 215 E HA -0.004 4.351 4.350 0.009 0.000 0.254 215 E C -0.378 176.377 176.600 0.259 0.000 1.289 215 E CA -0.246 56.252 56.400 0.163 0.000 0.983 215 E CB 0.291 30.050 29.700 0.098 0.000 1.010 215 E HN 0.411 nan 8.360 nan 0.000 0.509 216 D N 0.543 121.093 120.400 0.251 0.000 2.662 216 D HA -0.150 4.495 4.640 0.009 0.000 0.233 216 D C 0.206 176.764 176.300 0.431 0.000 1.129 216 D CA 0.696 54.891 54.000 0.325 0.000 0.851 216 D CB 0.229 41.249 40.800 0.367 0.000 1.152 216 D HN 0.354 nan 8.370 nan 0.000 0.507 217 F N 1.944 122.062 119.950 0.280 0.000 2.473 217 F HA -0.101 4.430 4.527 0.007 0.000 0.294 217 F C 2.234 178.027 175.800 -0.013 0.000 1.103 217 F CA 1.084 59.229 58.000 0.243 0.000 1.442 217 F CB 0.503 39.661 39.000 0.263 0.000 1.097 217 F HN 0.362 nan 8.300 nan 0.000 0.547 218 T N -4.524 109.970 114.554 -0.100 0.000 2.989 218 T HA 0.432 4.787 4.350 0.009 0.000 0.250 218 T C 1.736 175.807 174.700 -1.049 0.000 0.981 218 T CA 0.498 62.312 62.100 -0.476 0.000 0.980 218 T CB 0.361 69.153 68.868 -0.126 0.000 1.133 218 T HN 0.315 nan 8.240 nan 0.000 0.489 219 G N 1.377 109.816 108.800 -0.602 0.000 2.358 219 G HA2 -0.110 3.855 3.960 0.009 0.000 0.224 219 G HA3 -0.110 3.855 3.960 0.009 0.000 0.224 219 G C 0.704 175.515 174.900 -0.149 0.000 1.073 219 G CA 0.109 44.997 45.100 -0.353 0.000 0.635 219 G HN 0.993 nan 8.290 nan 0.000 0.509 220 G N -0.038 108.639 108.800 -0.206 0.000 2.583 220 G HA2 0.574 4.539 3.960 0.009 0.000 0.275 220 G HA3 0.574 4.539 3.960 0.009 0.000 0.275 220 G C 0.704 175.587 174.900 -0.028 0.000 1.342 220 G CA 0.811 45.857 45.100 -0.090 0.000 1.030 220 G HN 1.590 nan 8.290 nan 0.000 0.520 221 V N -2.177 117.731 119.914 -0.010 0.000 2.637 221 V HA 0.442 4.567 4.120 0.009 0.000 0.296 221 V C 0.357 176.453 176.094 0.004 0.000 1.046 221 V CA -0.604 61.704 62.300 0.012 0.000 1.066 221 V CB 0.742 32.575 31.823 0.016 0.000 0.968 221 V HN 0.532 nan 8.190 nan 0.000 0.483 222 T N 4.752 119.322 114.554 0.027 0.000 2.771 222 T HA 0.370 4.725 4.350 0.009 0.000 0.291 222 T C -0.111 174.561 174.700 -0.048 0.000 0.954 222 T CA -0.173 61.916 62.100 -0.018 0.000 1.045 222 T CB 0.549 69.450 68.868 0.055 0.000 0.917 222 T HN 0.901 nan 8.240 nan 0.000 0.484 223 E N 1.923 122.032 120.200 -0.152 0.000 2.266 223 E HA 0.367 4.722 4.350 0.009 0.000 0.277 223 E C -1.087 175.256 176.600 -0.428 0.000 1.018 223 E CA -0.507 55.768 56.400 -0.208 0.000 0.840 223 E CB 1.248 30.907 29.700 -0.069 0.000 1.082 223 E HN 0.556 nan 8.360 nan 0.000 0.395 224 W N 2.168 123.217 121.300 -0.418 0.000 2.739 224 W HA 0.391 5.055 4.660 0.007 0.000 0.331 224 W C -1.165 175.004 176.519 -0.584 0.000 1.049 224 W CA -0.465 56.696 57.345 -0.308 0.000 1.234 224 W CB 1.170 30.541 29.460 -0.149 0.000 1.404 224 W HN 0.458 nan 8.180 nan 0.000 0.477 225 Y N 1.296 121.774 120.300 0.297 0.000 2.373 225 Y HA 0.250 4.803 4.550 0.004 0.000 0.336 225 Y C -0.004 176.010 175.900 0.190 0.000 0.979 225 Y CA -1.404 56.814 58.100 0.196 0.000 1.080 225 Y CB 1.784 40.326 38.460 0.138 0.000 1.190 225 Y HN 0.303 nan 8.280 nan 0.000 0.446 226 E N 3.691 124.046 120.200 0.258 0.000 2.194 226 E HA 0.226 4.581 4.350 0.009 0.000 0.284 226 E C 0.148 176.827 176.600 0.132 0.000 1.035 226 E CA -0.088 56.409 56.400 0.162 0.000 0.836 226 E CB 0.855 30.613 29.700 0.097 0.000 1.070 226 E HN 0.856 nan 8.360 nan 0.000 0.401 227 L N 4.282 125.542 121.223 0.062 0.000 2.156 227 L HA -0.119 4.226 4.340 0.009 0.000 0.208 227 L C 2.285 179.132 176.870 -0.038 0.000 1.095 227 L CA 0.464 55.291 54.840 -0.021 0.000 0.770 227 L CB -0.302 41.640 42.059 -0.195 0.000 0.914 227 L HN 0.490 nan 8.230 nan 0.000 0.439 228 R N 0.994 121.478 120.500 -0.028 0.000 2.152 228 R HA -0.090 4.255 4.340 0.009 0.000 0.232 228 R C 0.932 177.240 176.300 0.012 0.000 1.117 228 R CA 1.074 57.162 56.100 -0.020 0.000 0.981 228 R CB -0.351 29.939 30.300 -0.017 0.000 0.870 228 R HN 0.375 nan 8.270 nan 0.000 0.451 229 K N 0.017 120.443 120.400 0.042 0.000 2.758 229 K HA 0.335 4.660 4.320 0.009 0.000 0.208 229 K C -0.361 176.299 176.600 0.100 0.000 1.091 229 K CA -0.235 56.089 56.287 0.060 0.000 1.059 229 K CB 1.499 34.031 32.500 0.054 0.000 0.801 229 K HN 0.007 nan 8.250 nan 0.000 0.470 230 A N 2.028 124.915 122.820 0.111 0.000 2.366 230 A HA 0.395 4.720 4.320 0.009 0.000 0.249 230 A C -2.153 175.515 177.584 0.139 0.000 1.084 230 A CA -1.013 51.121 52.037 0.161 0.000 0.794 230 A CB -0.225 18.857 19.000 0.137 0.000 1.034 230 A HN 0.058 nan 8.150 nan 0.000 0.491 231 P HA 0.111 nan 4.420 nan 0.000 0.269 231 P C 0.953 178.311 177.300 0.097 0.000 1.215 231 P CA 0.330 63.499 63.100 0.115 0.000 0.780 231 P CB 0.672 32.443 31.700 0.117 0.000 0.898 232 S N 0.377 116.127 115.700 0.083 0.000 2.419 232 S HA -0.171 4.305 4.470 0.009 0.000 0.233 232 S C 1.059 175.711 174.600 0.086 0.000 1.016 232 S CA 1.278 59.530 58.200 0.086 0.000 0.974 232 S CB -0.762 62.477 63.200 0.065 0.000 0.786 232 S HN 0.627 nan 8.310 nan 0.000 0.492 233 D N 0.762 121.196 120.400 0.056 0.000 2.460 233 D HA 0.106 4.751 4.640 0.009 0.000 0.229 233 D C 1.344 177.632 176.300 -0.019 0.000 1.170 233 D CA -0.363 53.652 54.000 0.024 0.000 0.827 233 D CB -0.063 40.742 40.800 0.009 0.000 0.973 233 D HN 0.369 nan 8.370 nan 0.000 0.496 234 L N 0.221 121.454 121.223 0.016 0.000 2.012 234 L HA -0.182 4.163 4.340 0.009 0.000 0.210 234 L C 2.117 178.868 176.870 -0.199 0.000 1.073 234 L CA 1.579 56.384 54.840 -0.059 0.000 0.748 234 L CB -0.941 41.194 42.059 0.126 0.000 0.891 234 L HN 0.134 nan 8.230 nan 0.000 0.431 235 Y N -0.120 119.886 120.300 -0.491 0.000 2.114 235 Y HA -0.327 4.228 4.550 0.008 0.000 0.282 235 Y C 2.554 178.191 175.900 -0.438 0.000 1.165 235 Y CA 2.192 59.782 58.100 -0.850 0.000 1.148 235 Y CB -0.219 37.625 38.460 -1.026 0.000 0.972 235 Y HN 0.328 nan 8.280 nan 0.000 0.504 236 Q N 0.078 119.720 119.800 -0.264 0.000 2.167 236 Q HA -0.141 4.204 4.340 0.009 0.000 0.202 236 Q C 2.469 178.314 176.000 -0.259 0.000 0.970 236 Q CA 1.679 57.339 55.803 -0.239 0.000 0.855 236 Q CB -0.333 28.349 28.738 -0.093 0.000 0.911 236 Q HN 0.629 nan 8.270 nan 0.000 0.438 237 I N 0.209 120.634 120.570 -0.242 0.000 2.163 237 I HA -0.271 3.904 4.170 0.009 0.000 0.240 237 I C 2.227 178.188 176.117 -0.260 0.000 1.081 237 I CA 0.897 62.069 61.300 -0.212 0.000 1.353 237 I CB -0.270 37.598 38.000 -0.221 0.000 1.054 237 I HN 0.114 nan 8.210 nan 0.000 0.407 238 I N 0.131 120.489 120.570 -0.352 0.000 2.151 238 I HA -0.332 3.843 4.170 0.009 0.000 0.243 238 I C 2.518 178.404 176.117 -0.384 0.000 1.080 238 I CA 1.332 62.413 61.300 -0.366 0.000 1.339 238 I CB -0.302 37.427 38.000 -0.451 0.000 1.039 238 I HN 0.242 nan 8.210 nan 0.000 0.409 239 L N 0.837 121.758 121.223 -0.505 0.000 2.046 239 L HA -0.206 4.139 4.340 0.009 0.000 0.208 239 L C 2.364 179.080 176.870 -0.257 0.000 1.077 239 L CA 1.926 56.507 54.840 -0.432 0.000 0.747 239 L CB -0.558 41.189 42.059 -0.520 0.000 0.896 239 L HN 0.092 nan 8.230 nan 0.000 0.432 240 K N -1.164 119.106 120.400 -0.217 0.000 2.228 240 K HA 0.035 4.360 4.320 0.009 0.000 0.202 240 K C 1.997 178.523 176.600 -0.123 0.000 1.051 240 K CA 0.851 57.052 56.287 -0.143 0.000 0.960 240 K CB -0.122 32.310 32.500 -0.114 0.000 0.743 240 K HN 0.413 nan 8.250 nan 0.000 0.458 241 A N 1.650 124.386 122.820 -0.140 0.000 1.873 241 A HA -0.099 4.226 4.320 0.009 0.000 0.215 241 A C 2.122 179.634 177.584 -0.121 0.000 1.186 241 A CA 1.048 53.016 52.037 -0.116 0.000 0.616 241 A CB -0.589 18.340 19.000 -0.119 0.000 0.823 241 A HN 0.121 nan 8.150 nan 0.000 0.442 242 L N -0.634 120.497 121.223 -0.153 0.000 2.042 242 L HA -0.225 4.120 4.340 0.009 0.000 0.210 242 L C 2.684 179.487 176.870 -0.112 0.000 1.076 242 L CA 1.839 56.593 54.840 -0.144 0.000 0.749 242 L CB -0.484 41.469 42.059 -0.177 0.000 0.893 242 L HN 0.530 nan 8.230 nan 0.000 0.432 243 E N 1.326 121.460 120.200 -0.110 0.000 2.077 243 E HA -0.245 4.110 4.350 0.009 0.000 0.193 243 E C 2.103 178.662 176.600 -0.068 0.000 0.989 243 E CA 1.483 57.833 56.400 -0.084 0.000 0.800 243 E CB -0.101 29.549 29.700 -0.083 0.000 0.746 243 E HN 0.481 nan 8.360 nan 0.000 0.452 244 R N -0.949 119.510 120.500 -0.068 0.000 2.313 244 R HA 0.181 4.526 4.340 0.009 0.000 0.199 244 R C 1.082 177.353 176.300 -0.048 0.000 0.958 244 R CA 0.787 56.856 56.100 -0.052 0.000 1.047 244 R CB -0.138 30.133 30.300 -0.048 0.000 0.955 244 R HN 0.193 nan 8.270 nan 0.000 0.481 245 G N 0.630 109.395 108.800 -0.058 0.000 2.132 245 G HA2 -0.278 3.687 3.960 0.009 0.000 0.234 245 G HA3 -0.278 3.687 3.960 0.009 0.000 0.234 245 G C -0.103 174.768 174.900 -0.049 0.000 0.989 245 G CA 0.166 45.236 45.100 -0.050 0.000 0.676 245 G HN 0.370 nan 8.290 nan 0.000 0.522 246 S N -0.388 115.274 115.700 -0.062 0.000 2.589 246 S HA 0.554 5.029 4.470 0.009 0.000 0.265 246 S C 0.721 175.271 174.600 -0.083 0.000 1.342 246 S CA -0.022 58.139 58.200 -0.066 0.000 1.005 246 S CB 0.725 63.882 63.200 -0.072 0.000 0.909 246 S HN 0.472 nan 8.310 nan 0.000 0.555 247 L N 2.243 123.414 121.223 -0.087 0.000 2.296 247 L HA 0.494 4.839 4.340 0.009 0.000 0.286 247 L C -1.240 175.533 176.870 -0.162 0.000 1.023 247 L CA -0.741 54.021 54.840 -0.129 0.000 0.812 247 L CB 0.602 42.581 42.059 -0.133 0.000 1.223 247 L HN 0.321 nan 8.230 nan 0.000 0.421 248 L N 2.820 123.931 121.223 -0.187 0.000 2.341 248 L HA 0.865 5.210 4.340 0.009 0.000 0.278 248 L C 0.384 177.132 176.870 -0.203 0.000 1.005 248 L CA -0.040 54.689 54.840 -0.185 0.000 0.818 248 L CB 1.917 43.867 42.059 -0.182 0.000 1.259 248 L HN 0.628 nan 8.230 nan 0.000 0.418 249 G N 0.494 109.193 108.800 -0.168 0.000 2.619 249 G HA2 0.728 4.694 3.960 0.009 0.000 0.296 249 G HA3 0.728 4.694 3.960 0.009 0.000 0.296 249 G C -1.316 173.566 174.900 -0.029 0.000 1.334 249 G CA -0.552 44.474 45.100 -0.124 0.000 0.934 249 G HN 0.907 nan 8.290 nan 0.000 0.476 250 C N -0.442 118.882 119.300 0.040 0.000 3.241 250 C HA 0.996 5.461 4.460 0.009 0.000 0.312 250 C C -0.168 175.026 174.990 0.339 0.000 1.350 250 C CA -0.505 58.592 59.018 0.130 0.000 1.415 250 C CB 1.154 28.874 27.740 -0.034 0.000 1.770 250 C HN 1.650 nan 8.230 nan 0.000 0.466 251 S N 0.167 116.170 115.700 0.505 0.000 2.587 251 S HA 0.753 5.229 4.470 0.009 0.000 0.269 251 S C -1.392 173.441 174.600 0.388 0.000 1.154 251 S CA -0.728 57.793 58.200 0.536 0.000 0.824 251 S CB 0.635 64.051 63.200 0.359 0.000 1.118 251 S HN 0.935 nan 8.310 nan 0.000 0.462 252 I N 1.942 122.609 120.570 0.162 0.000 2.336 252 I HA 0.377 4.552 4.170 0.009 0.000 0.292 252 I C -0.505 175.648 176.117 0.060 0.000 0.991 252 I CA -0.607 60.688 61.300 -0.007 0.000 1.227 252 I CB 0.993 38.881 38.000 -0.186 0.000 1.366 252 I HN 0.561 nan 8.210 nan 0.000 0.466 253 D N 6.524 126.952 120.400 0.047 0.000 2.357 253 D HA 0.534 5.179 4.640 0.009 0.000 0.242 253 D C -0.106 176.215 176.300 0.034 0.000 1.153 253 D CA 0.197 54.226 54.000 0.048 0.000 0.918 253 D CB 1.317 42.136 40.800 0.033 0.000 1.181 253 D HN 0.423 nan 8.370 nan 0.000 0.435 254 I N -2.940 117.653 120.570 0.038 0.000 3.074 254 I HA 0.452 4.627 4.170 0.009 0.000 0.310 254 I C 0.676 176.806 176.117 0.023 0.000 1.153 254 I CA -0.802 60.518 61.300 0.033 0.000 0.993 254 I CB 2.169 40.198 38.000 0.048 0.000 1.237 254 I HN 0.271 nan 8.210 nan 0.000 0.443 255 S N 1.056 116.768 115.700 0.019 0.000 2.748 255 S HA 0.233 4.708 4.470 0.009 0.000 0.241 255 S C 0.816 175.425 174.600 0.016 0.000 1.064 255 S CA 0.511 58.718 58.200 0.012 0.000 0.892 255 S CB -0.507 62.697 63.200 0.007 0.000 0.810 255 S HN 0.890 nan 8.310 nan 0.000 0.555 256 S N 1.492 117.203 115.700 0.019 0.000 2.713 256 S HA 0.564 5.039 4.470 0.009 0.000 0.283 256 S C 0.999 175.617 174.600 0.031 0.000 1.161 256 S CA -0.248 57.965 58.200 0.022 0.000 0.999 256 S CB 1.312 64.523 63.200 0.019 0.000 1.039 256 S HN 0.924 nan 8.310 nan 0.000 0.548 257 V N -1.172 118.762 119.914 0.032 0.000 3.649 257 V HA 0.269 4.394 4.120 0.009 0.000 0.275 257 V C 1.505 177.623 176.094 0.041 0.000 1.281 257 V CA 0.425 62.750 62.300 0.041 0.000 1.143 257 V CB -1.135 30.712 31.823 0.040 0.000 0.892 257 V HN 0.792 nan 8.190 nan 0.000 0.441 258 L N 1.699 122.943 121.223 0.034 0.000 2.240 258 L HA 0.061 4.406 4.340 0.009 0.000 0.211 258 L C 1.799 178.692 176.870 0.038 0.000 1.106 258 L CA 1.496 56.356 54.840 0.033 0.000 0.793 258 L CB 0.031 42.105 42.059 0.025 0.000 0.927 258 L HN 0.594 nan 8.230 nan 0.000 0.446 259 D N -1.035 119.389 120.400 0.041 0.000 2.559 259 D HA 0.005 4.650 4.640 0.009 0.000 0.234 259 D C 0.531 176.867 176.300 0.060 0.000 1.226 259 D CA -0.208 53.820 54.000 0.047 0.000 0.830 259 D CB -0.044 40.779 40.800 0.038 0.000 1.028 259 D HN 0.209 nan 8.370 nan 0.000 0.492 260 M N 1.110 120.750 119.600 0.066 0.000 2.200 260 M HA 0.038 4.523 4.480 0.009 0.000 0.355 260 M C 0.139 176.501 176.300 0.105 0.000 1.283 260 M CA 0.370 55.721 55.300 0.085 0.000 1.124 260 M CB 0.371 33.021 32.600 0.083 0.000 1.625 260 M HN 0.014 nan 8.290 nan 0.000 0.463 261 E N 1.272 121.550 120.200 0.129 0.000 2.604 261 E HA -0.231 4.124 4.350 0.009 0.000 0.255 261 E C -0.514 176.170 176.600 0.140 0.000 1.164 261 E CA 0.429 56.921 56.400 0.153 0.000 0.737 261 E CB -1.268 28.554 29.700 0.204 0.000 1.317 261 E HN 0.777 nan 8.360 nan 0.000 0.417 262 A N 0.688 123.572 122.820 0.106 0.000 2.440 262 A HA 0.418 4.744 4.320 0.009 0.000 0.251 262 A C 0.324 177.965 177.584 0.095 0.000 1.089 262 A CA -0.086 52.007 52.037 0.093 0.000 0.779 262 A CB 0.307 19.350 19.000 0.071 0.000 1.022 262 A HN 0.265 nan 8.150 nan 0.000 0.492 263 I N 2.133 122.765 120.570 0.103 0.000 2.342 263 I HA 0.144 4.319 4.170 0.009 0.000 0.291 263 I C 1.135 177.303 176.117 0.086 0.000 1.010 263 I CA -0.046 61.314 61.300 0.100 0.000 1.308 263 I CB 1.289 39.361 38.000 0.120 0.000 1.400 263 I HN 0.650 nan 8.210 nan 0.000 0.488 264 T N 4.491 119.091 114.554 0.076 0.000 2.734 264 T HA -0.051 4.304 4.350 0.009 0.000 0.314 264 T C 0.928 175.695 174.700 0.110 0.000 1.057 264 T CA 0.119 62.273 62.100 0.090 0.000 1.047 264 T CB 0.372 69.284 68.868 0.073 0.000 0.991 264 T HN 0.477 nan 8.240 nan 0.000 0.540 265 F N 1.455 121.403 119.950 -0.003 0.000 2.146 265 F HA 0.051 4.583 4.527 0.008 0.000 0.298 265 F C 1.910 177.670 175.800 -0.068 0.000 1.096 265 F CA 1.379 59.362 58.000 -0.029 0.000 1.275 265 F CB -0.033 38.947 39.000 -0.034 0.000 1.008 265 F HN 0.323 nan 8.300 nan 0.000 0.480 266 K N 1.241 121.477 120.400 -0.273 0.000 2.551 266 K HA 0.021 4.346 4.320 0.009 0.000 0.204 266 K C 0.002 176.436 176.600 -0.277 0.000 1.033 266 K CA 0.100 56.100 56.287 -0.479 0.000 1.187 266 K CB -0.206 31.952 32.500 -0.569 0.000 0.900 266 K HN 0.196 nan 8.250 nan 0.000 0.499 267 K N 0.133 120.444 120.400 -0.149 0.000 3.129 267 K HA -0.169 4.156 4.320 0.009 0.000 0.273 267 K C -0.164 176.474 176.600 0.063 0.000 1.123 267 K CA 0.537 56.799 56.287 -0.042 0.000 0.800 267 K CB -2.396 30.057 32.500 -0.080 0.000 1.238 267 K HN 0.298 nan 8.250 nan 0.000 0.492 268 L N 0.430 121.714 121.223 0.103 0.000 2.357 268 L HA 0.340 4.685 4.340 0.009 0.000 0.273 268 L C 0.739 177.677 176.870 0.114 0.000 1.080 268 L CA -1.063 53.858 54.840 0.135 0.000 0.803 268 L CB 1.313 43.377 42.059 0.007 0.000 1.174 268 L HN -0.192 nan 8.230 nan 0.000 0.443 269 V N 2.672 122.707 119.914 0.201 0.000 2.407 269 V HA 0.265 4.390 4.120 0.009 0.000 0.278 269 V C 0.112 176.296 176.094 0.150 0.000 1.037 269 V CA -0.940 61.408 62.300 0.080 0.000 0.900 269 V CB 1.143 32.795 31.823 -0.285 0.000 0.983 269 V HN 0.651 nan 8.190 nan 0.000 0.459 270 K N 2.788 123.246 120.400 0.096 0.000 2.174 270 K HA 0.536 4.862 4.320 0.009 0.000 0.275 270 K C 1.062 177.751 176.600 0.149 0.000 1.015 270 K CA 0.204 56.546 56.287 0.092 0.000 0.933 270 K CB 1.067 33.600 32.500 0.055 0.000 1.025 270 K HN 1.071 nan 8.250 nan 0.000 0.463 271 G N 2.051 110.946 108.800 0.158 0.000 2.249 271 G HA2 -0.277 3.688 3.960 0.009 0.000 0.273 271 G HA3 -0.277 3.688 3.960 0.009 0.000 0.273 271 G C -0.599 174.452 174.900 0.252 0.000 1.036 271 G CA 0.604 45.811 45.100 0.179 0.000 0.824 271 G HN 0.795 nan 8.290 nan 0.000 0.504 272 H N -0.417 118.740 119.070 0.144 0.000 2.782 272 H HA 0.691 5.253 4.556 0.009 0.000 0.347 272 H C 0.112 175.528 175.328 0.146 0.000 1.038 272 H CA 0.257 56.352 56.048 0.078 0.000 1.255 272 H CB 1.273 30.986 29.762 -0.081 0.000 1.623 272 H HN 0.641 nan 8.280 nan 0.000 0.525 273 A N 4.687 127.328 122.820 -0.299 0.000 2.401 273 A HA 0.401 4.726 4.320 0.009 0.000 0.259 273 A C -1.193 176.157 177.584 -0.391 0.000 1.103 273 A CA -0.083 51.866 52.037 -0.146 0.000 0.789 273 A CB -0.230 18.741 19.000 -0.048 0.000 1.035 273 A HN 0.690 nan 8.150 nan 0.000 0.491 274 Y N 0.910 121.114 120.300 -0.161 0.000 2.446 274 Y HA 0.389 4.944 4.550 0.008 0.000 0.338 274 Y C 0.773 176.521 175.900 -0.253 0.000 1.055 274 Y CA -0.289 57.695 58.100 -0.193 0.000 1.101 274 Y CB 2.182 40.576 38.460 -0.111 0.000 1.221 274 Y HN 0.645 nan 8.280 nan 0.000 0.460 275 S N 1.619 117.226 115.700 -0.155 0.000 2.545 275 S HA 0.281 4.756 4.470 0.009 0.000 0.275 275 S C -0.498 173.950 174.600 -0.254 0.000 1.299 275 S CA -0.788 57.277 58.200 -0.224 0.000 1.048 275 S CB 0.786 63.837 63.200 -0.248 0.000 0.938 275 S HN 0.357 nan 8.310 nan 0.000 0.496 276 V N 3.940 123.687 119.914 -0.278 0.000 2.389 276 V HA 0.187 4.312 4.120 0.009 0.000 0.264 276 V C 1.403 177.301 176.094 -0.326 0.000 1.049 276 V CA -0.007 62.083 62.300 -0.350 0.000 0.932 276 V CB 0.364 31.981 31.823 -0.344 0.000 1.011 276 V HN 1.148 nan 8.190 nan 0.000 0.475 277 T N 0.728 115.058 114.554 -0.374 0.000 3.023 277 T HA 0.484 4.839 4.350 0.009 0.000 0.253 277 T C 0.621 175.126 174.700 -0.324 0.000 1.038 277 T CA 0.382 62.288 62.100 -0.323 0.000 0.962 277 T CB 0.569 69.244 68.868 -0.321 0.000 1.018 277 T HN 0.949 nan 8.240 nan 0.000 0.521 278 G N -0.176 108.391 108.800 -0.388 0.000 2.489 278 G HA2 0.630 4.595 3.960 0.009 0.000 0.291 278 G HA3 0.630 4.595 3.960 0.009 0.000 0.291 278 G C -2.055 172.697 174.900 -0.246 0.000 1.487 278 G CA -0.382 44.537 45.100 -0.303 0.000 0.795 278 G HN 0.724 nan 8.290 nan 0.000 0.513 279 A N 0.886 123.682 122.820 -0.040 0.000 2.465 279 A HA 0.843 5.168 4.320 0.009 0.000 0.292 279 A C -1.021 176.684 177.584 0.202 0.000 1.041 279 A CA -0.676 51.401 52.037 0.068 0.000 0.718 279 A CB 1.898 20.738 19.000 -0.266 0.000 1.266 279 A HN 0.492 nan 8.150 nan 0.000 0.403 280 K N 1.605 122.194 120.400 0.316 0.000 2.498 280 K HA 0.421 4.746 4.320 0.009 0.000 0.254 280 K C -1.029 175.572 176.600 0.002 0.000 0.933 280 K CA -0.438 55.924 56.287 0.125 0.000 0.806 280 K CB 2.319 34.822 32.500 0.004 0.000 1.301 280 K HN 0.881 nan 8.250 nan 0.000 0.432 281 Q N 1.341 121.127 119.800 -0.024 0.000 2.243 281 Q HA 0.446 4.791 4.340 0.009 0.000 0.252 281 Q C 0.002 175.915 176.000 -0.144 0.000 0.909 281 Q CA -0.854 54.867 55.803 -0.136 0.000 0.922 281 Q CB 1.787 30.466 28.738 -0.099 0.000 1.215 281 Q HN 0.435 nan 8.270 nan 0.000 0.427 282 V N -0.356 119.441 119.914 -0.196 0.000 2.919 282 V HA 0.502 4.628 4.120 0.009 0.000 0.316 282 V C -0.428 175.652 176.094 -0.023 0.000 1.077 282 V CA -1.178 61.053 62.300 -0.116 0.000 0.977 282 V CB 2.059 33.776 31.823 -0.178 0.000 1.039 282 V HN 0.668 nan 8.190 nan 0.000 0.441 283 N N 2.229 120.952 118.700 0.039 0.000 2.437 283 N HA 0.292 5.037 4.740 0.009 0.000 0.243 283 N C -1.579 174.021 175.510 0.150 0.000 1.041 283 N CA 0.036 53.130 53.050 0.073 0.000 0.940 283 N CB 1.017 39.532 38.487 0.047 0.000 1.133 283 N HN 0.919 nan 8.380 nan 0.000 0.506 284 Y N 2.330 122.660 120.300 0.050 0.000 2.328 284 Y HA 0.229 4.784 4.550 0.008 0.000 0.337 284 Y C 0.623 176.557 175.900 0.057 0.000 0.966 284 Y CA -0.626 57.535 58.100 0.102 0.000 1.136 284 Y CB 0.645 39.233 38.460 0.214 0.000 1.170 284 Y HN 0.505 nan 8.280 nan 0.000 0.470 285 R N 4.428 124.641 120.500 -0.478 0.000 3.484 285 R HA -0.263 4.083 4.340 0.009 0.000 0.260 285 R C 1.083 177.301 176.300 -0.137 0.000 1.053 285 R CA 1.078 56.955 56.100 -0.372 0.000 0.703 285 R CB -1.856 28.121 30.300 -0.538 0.000 1.089 285 R HN 1.353 nan 8.270 nan 0.000 0.459 286 G N -1.583 107.179 108.800 -0.063 0.000 2.225 286 G HA2 -0.323 3.642 3.960 0.009 0.000 0.254 286 G HA3 -0.323 3.642 3.960 0.009 0.000 0.254 286 G C 0.006 174.913 174.900 0.011 0.000 0.988 286 G CA 0.502 45.591 45.100 -0.018 0.000 0.625 286 G HN 0.342 nan 8.290 nan 0.000 0.527 287 Q N 0.146 119.970 119.800 0.040 0.000 2.274 287 Q HA 0.574 4.920 4.340 0.009 0.000 0.260 287 Q C 0.237 176.283 176.000 0.075 0.000 0.974 287 Q CA -0.713 55.127 55.803 0.063 0.000 0.876 287 Q CB 2.418 31.211 28.738 0.092 0.000 1.297 287 Q HN 0.204 nan 8.270 nan 0.000 0.446 288 V N 2.577 122.509 119.914 0.030 0.000 2.485 288 V HA 0.081 4.206 4.120 0.009 0.000 0.287 288 V C 0.104 176.180 176.094 -0.029 0.000 1.022 288 V CA 0.024 62.319 62.300 -0.009 0.000 1.067 288 V CB 0.647 32.448 31.823 -0.037 0.000 0.967 288 V HN 0.426 nan 8.190 nan 0.000 0.479 289 V N 4.684 124.557 119.914 -0.068 0.000 2.540 289 V HA 0.378 4.503 4.120 0.009 0.000 0.302 289 V C 0.164 176.066 176.094 -0.321 0.000 1.035 289 V CA -0.424 61.783 62.300 -0.155 0.000 0.873 289 V CB 2.238 33.989 31.823 -0.121 0.000 0.992 289 V HN 0.852 nan 8.190 nan 0.000 0.428 290 S N 5.924 121.388 115.700 -0.394 0.000 2.475 290 S HA 0.680 5.155 4.470 0.009 0.000 0.281 290 S C -0.367 173.984 174.600 -0.414 0.000 1.198 290 S CA -0.381 57.438 58.200 -0.634 0.000 1.063 290 S CB 0.448 62.914 63.200 -1.224 0.000 0.972 290 S HN 0.471 nan 8.310 nan 0.000 0.486 291 L N 3.174 124.222 121.223 -0.291 0.000 2.333 291 L HA 0.714 5.059 4.340 0.009 0.000 0.269 291 L C -0.697 176.310 176.870 0.229 0.000 1.010 291 L CA -0.930 53.822 54.840 -0.146 0.000 0.818 291 L CB 1.680 43.489 42.059 -0.417 0.000 1.306 291 L HN 0.523 nan 8.230 nan 0.000 0.430 292 I N 1.346 122.049 120.570 0.222 0.000 2.569 292 I HA 0.432 4.607 4.170 0.009 0.000 0.290 292 I C -0.795 175.204 176.117 -0.196 0.000 1.088 292 I CA -0.204 61.076 61.300 -0.032 0.000 1.047 292 I CB 2.036 39.824 38.000 -0.355 0.000 1.237 292 I HN 0.539 nan 8.210 nan 0.000 0.421 293 R N 8.436 128.580 120.500 -0.593 0.000 2.514 293 R HA 0.798 5.143 4.340 0.009 0.000 0.301 293 R C -1.159 174.685 176.300 -0.760 0.000 0.962 293 R CA -0.700 54.812 56.100 -0.981 0.000 0.882 293 R CB 1.339 30.654 30.300 -1.643 0.000 1.143 293 R HN 0.793 nan 8.270 nan 0.000 0.452 294 M N 1.914 121.008 119.600 -0.843 0.000 2.575 294 M HA 0.527 5.013 4.480 0.009 0.000 0.284 294 M C -1.520 174.351 176.300 -0.715 0.000 1.253 294 M CA -1.020 53.847 55.300 -0.722 0.000 0.861 294 M CB 2.635 34.834 32.600 -0.668 0.000 1.733 294 M HN 0.498 nan 8.290 nan 0.000 0.462 295 R N 2.126 122.410 120.500 -0.360 0.000 2.451 295 R HA 0.336 4.681 4.340 0.009 0.000 0.307 295 R C -1.161 175.079 176.300 -0.101 0.000 0.965 295 R CA -0.558 55.411 56.100 -0.219 0.000 0.865 295 R CB 1.210 31.388 30.300 -0.203 0.000 1.174 295 R HN 0.897 nan 8.270 nan 0.000 0.455 296 N N 5.861 124.552 118.700 -0.016 0.000 2.438 296 N HA 0.025 4.770 4.740 0.009 0.000 0.267 296 N C -1.701 173.709 175.510 -0.167 0.000 1.222 296 N CA -1.667 51.208 53.050 -0.292 0.000 0.930 296 N CB 1.205 39.647 38.487 -0.076 0.000 1.083 296 N HN 0.432 nan 8.380 nan 0.000 0.476 297 P HA -0.078 nan 4.420 nan 0.000 0.231 297 P C 0.880 178.251 177.300 0.119 0.000 1.158 297 P CA 0.757 63.797 63.100 -0.100 0.000 0.763 297 P CB -0.004 31.591 31.700 -0.175 0.000 0.805 298 W N 0.701 122.007 121.300 0.011 0.000 2.421 298 W HA 0.138 4.803 4.660 0.010 0.000 0.270 298 W C 1.746 178.241 176.519 -0.040 0.000 1.233 298 W CA 1.409 58.751 57.345 -0.006 0.000 1.226 298 W CB -1.728 27.734 29.460 0.003 0.000 1.121 298 W HN 0.197 nan 8.180 nan 0.000 0.579 299 G N 1.218 110.124 108.800 0.176 0.000 2.176 299 G HA2 -0.259 3.706 3.960 0.009 0.000 0.252 299 G HA3 -0.259 3.706 3.960 0.009 0.000 0.252 299 G C 0.101 175.087 174.900 0.144 0.000 1.024 299 G CA 0.622 45.776 45.100 0.090 0.000 0.755 299 G HN 0.427 nan 8.290 nan 0.000 0.507 300 E N -3.004 117.336 120.200 0.233 0.000 2.427 300 E HA 0.523 4.878 4.350 0.009 0.000 0.279 300 E C -0.265 176.534 176.600 0.332 0.000 1.120 300 E CA -0.837 55.708 56.400 0.243 0.000 0.869 300 E CB 0.876 30.694 29.700 0.195 0.000 1.393 300 E HN 1.419 nan 8.360 nan 0.000 0.443 301 V N -0.094 119.989 119.914 0.283 0.000 3.677 301 V HA -0.201 3.924 4.120 0.009 0.000 0.479 301 V C -0.918 175.331 176.094 0.259 0.000 0.682 301 V CA 1.647 64.111 62.300 0.273 0.000 1.977 301 V CB -1.330 30.739 31.823 0.409 0.000 2.402 301 V HN 0.731 nan 8.190 nan 0.000 0.501 302 E N 4.311 124.612 120.200 0.167 0.000 2.312 302 E HA 0.345 4.700 4.350 0.009 0.000 0.267 302 E C -0.057 176.432 176.600 -0.185 0.000 0.894 302 E CA -0.886 55.556 56.400 0.071 0.000 0.773 302 E CB 1.922 31.751 29.700 0.215 0.000 1.241 302 E HN 0.724 nan 8.360 nan 0.000 0.432 303 W N 3.427 124.166 121.300 -0.934 0.000 2.391 303 W HA -0.089 4.577 4.660 0.011 0.000 0.339 303 W C 0.108 176.419 176.519 -0.347 0.000 1.252 303 W CA 1.223 58.151 57.345 -0.695 0.000 1.304 303 W CB 0.626 29.446 29.460 -1.066 0.000 1.179 303 W HN 0.670 nan 8.180 nan 0.000 0.567 304 T N 2.150 116.201 114.554 -0.839 0.000 3.085 304 T HA 0.280 4.635 4.350 0.009 0.000 0.264 304 T C 0.752 174.896 174.700 -0.926 0.000 1.019 304 T CA 0.220 61.905 62.100 -0.692 0.000 0.910 304 T CB 0.367 68.937 68.868 -0.497 0.000 1.059 304 T HN 0.442 nan 8.240 nan 0.000 0.542 305 G N 1.385 109.046 108.800 -1.897 0.000 2.494 305 G HA2 0.571 4.536 3.960 0.009 0.000 0.270 305 G HA3 0.571 4.536 3.960 0.009 0.000 0.270 305 G C 0.234 175.010 174.900 -0.207 0.000 1.423 305 G CA -0.574 43.832 45.100 -1.155 0.000 1.055 305 G HN 0.656 nan 8.290 nan 0.000 0.536 306 A N -2.095 120.820 122.820 0.158 0.000 2.584 306 A HA 0.328 4.653 4.320 0.009 0.000 0.239 306 A C 0.256 178.068 177.584 0.380 0.000 1.043 306 A CA 1.152 53.232 52.037 0.071 0.000 0.756 306 A CB -1.003 18.015 19.000 0.030 0.000 0.963 306 A HN 1.315 nan 8.150 nan 0.000 0.511 307 W N 0.166 121.531 121.300 0.109 0.000 1.619 307 W HA -0.288 4.378 4.660 0.011 0.000 0.250 307 W C 1.082 177.961 176.519 0.600 0.000 1.014 307 W CA 0.534 57.935 57.345 0.093 0.000 0.427 307 W CB -2.424 27.049 29.460 0.022 0.000 2.027 307 W HN 1.044 nan 8.180 nan 0.000 1.216 308 S N 0.653 116.752 115.700 0.665 0.000 2.580 308 S HA 0.112 4.588 4.470 0.009 0.000 0.266 308 S C 1.099 176.077 174.600 0.629 0.000 1.354 308 S CA 0.248 58.808 58.200 0.600 0.000 1.008 308 S CB 0.937 64.261 63.200 0.206 0.000 0.898 308 S HN 0.097 nan 8.310 nan 0.000 0.555 309 D N 1.267 121.943 120.400 0.461 0.000 2.191 309 D HA -0.114 4.531 4.640 0.009 0.000 0.190 309 D C 1.453 177.882 176.300 0.215 0.000 1.007 309 D CA 2.122 56.296 54.000 0.289 0.000 0.865 309 D CB -0.490 40.424 40.800 0.190 0.000 0.929 309 D HN 0.565 nan 8.370 nan 0.000 0.447 310 S N -0.684 115.131 115.700 0.192 0.000 2.554 310 S HA 0.113 4.588 4.470 0.009 0.000 0.226 310 S C 0.564 175.250 174.600 0.144 0.000 0.980 310 S CA -0.320 57.958 58.200 0.129 0.000 0.939 310 S CB 0.346 63.583 63.200 0.062 0.000 0.832 310 S HN 0.311 nan 8.310 nan 0.000 0.486 311 S N 1.619 117.453 115.700 0.224 0.000 2.614 311 S HA 0.254 4.729 4.470 0.009 0.000 0.265 311 S C 1.192 175.858 174.600 0.109 0.000 1.303 311 S CA -0.121 58.142 58.200 0.104 0.000 1.000 311 S CB 1.142 64.359 63.200 0.029 0.000 0.935 311 S HN 0.278 nan 8.310 nan 0.000 0.551 312 S N -0.274 115.404 115.700 -0.038 0.000 2.558 312 S HA 0.082 4.557 4.470 0.009 0.000 0.217 312 S C 1.036 175.552 174.600 -0.141 0.000 0.975 312 S CA 0.113 58.291 58.200 -0.037 0.000 0.912 312 S CB -0.506 62.667 63.200 -0.046 0.000 0.776 312 S HN 0.730 nan 8.310 nan 0.000 0.526 313 E N 1.429 121.369 120.200 -0.433 0.000 2.209 313 E HA -0.072 4.283 4.350 0.009 0.000 0.196 313 E C 0.930 177.198 176.600 -0.554 0.000 0.993 313 E CA 1.416 57.313 56.400 -0.837 0.000 0.819 313 E CB -0.467 27.881 29.700 -2.254 0.000 0.745 313 E HN 0.831 nan 8.360 nan 0.000 0.477 314 W N 0.770 121.986 121.300 -0.140 0.000 2.519 314 W HA -0.022 4.643 4.660 0.008 0.000 0.266 314 W C 1.481 178.022 176.519 0.037 0.000 1.253 314 W CA 0.139 57.514 57.345 0.051 0.000 1.274 314 W CB -0.127 29.378 29.460 0.074 0.000 1.114 314 W HN 0.025 nan 8.180 nan 0.000 0.596 315 N N 0.309 119.114 118.700 0.175 0.000 2.512 315 N HA -0.095 4.650 4.740 0.009 0.000 0.183 315 N C 0.191 175.725 175.510 0.041 0.000 1.073 315 N CA 0.992 54.095 53.050 0.089 0.000 0.911 315 N CB -0.511 38.001 38.487 0.042 0.000 0.964 315 N HN 0.431 nan 8.380 nan 0.000 0.447 316 N N -0.452 118.271 118.700 0.039 0.000 2.200 316 N HA 0.076 4.821 4.740 0.009 0.000 0.224 316 N C -0.381 175.140 175.510 0.019 0.000 1.179 316 N CA -0.237 52.777 53.050 -0.060 0.000 0.877 316 N CB 1.232 39.552 38.487 -0.278 0.000 1.072 316 N HN -0.025 nan 8.380 nan 0.000 0.519 317 V N -2.371 117.642 119.914 0.165 0.000 2.850 317 V HA 0.391 4.516 4.120 0.009 0.000 0.315 317 V C 0.171 176.346 176.094 0.134 0.000 1.064 317 V CA -1.204 61.216 62.300 0.201 0.000 0.979 317 V CB 1.443 33.461 31.823 0.325 0.000 1.039 317 V HN -0.043 nan 8.190 nan 0.000 0.452 318 D N 3.389 123.858 120.400 0.115 0.000 2.772 318 D HA 0.016 4.661 4.640 0.009 0.000 0.227 318 D C -1.518 174.835 176.300 0.089 0.000 1.114 318 D CA -0.792 53.270 54.000 0.103 0.000 0.832 318 D CB 1.420 42.300 40.800 0.135 0.000 1.154 318 D HN 0.435 nan 8.370 nan 0.000 0.514 319 P HA -0.178 nan 4.420 nan 0.000 0.218 319 P C 0.658 177.875 177.300 -0.139 0.000 1.146 319 P CA 1.301 64.325 63.100 -0.128 0.000 0.820 319 P CB -0.043 31.467 31.700 -0.316 0.000 0.778 320 Y N -0.610 119.720 120.300 0.051 0.000 2.420 320 Y HA -0.028 4.527 4.550 0.008 0.000 0.292 320 Y C 2.336 178.262 175.900 0.043 0.000 1.119 320 Y CA 0.770 58.893 58.100 0.037 0.000 1.229 320 Y CB -0.804 37.672 38.460 0.027 0.000 1.026 320 Y HN 0.055 nan 8.280 nan 0.000 0.554 321 E N 0.171 120.492 120.200 0.202 0.000 2.047 321 E HA -0.219 4.136 4.350 0.009 0.000 0.191 321 E C 2.288 178.981 176.600 0.156 0.000 0.987 321 E CA 0.826 57.317 56.400 0.152 0.000 0.799 321 E CB -0.135 29.652 29.700 0.145 0.000 0.752 321 E HN 0.312 nan 8.360 nan 0.000 0.449 322 R N 1.076 121.693 120.500 0.196 0.000 2.097 322 R HA -0.216 4.129 4.340 0.009 0.000 0.236 322 R C 1.600 177.873 176.300 -0.045 0.000 1.135 322 R CA 2.199 58.399 56.100 0.166 0.000 0.934 322 R CB -0.221 30.192 30.300 0.187 0.000 0.846 322 R HN 0.094 nan 8.270 nan 0.000 0.431 323 D N 0.048 120.446 120.400 -0.002 0.000 2.182 323 D HA -0.188 4.457 4.640 0.009 0.000 0.201 323 D C 1.877 178.178 176.300 0.001 0.000 0.986 323 D CA 1.149 55.141 54.000 -0.014 0.000 0.847 323 D CB -0.171 40.646 40.800 0.029 0.000 0.942 323 D HN 0.432 nan 8.370 nan 0.000 0.467 324 Q N -0.559 119.263 119.800 0.037 0.000 2.187 324 Q HA 0.031 4.376 4.340 0.009 0.000 0.199 324 Q C 1.970 177.997 176.000 0.044 0.000 0.957 324 Q CA 0.647 56.479 55.803 0.049 0.000 0.857 324 Q CB 0.281 29.061 28.738 0.070 0.000 0.929 324 Q HN 0.271 nan 8.270 nan 0.000 0.453 325 L N -0.874 120.345 121.223 -0.006 0.000 2.467 325 L HA 0.230 4.575 4.340 0.009 0.000 0.213 325 L C 1.165 178.039 176.870 0.007 0.000 1.053 325 L CA -0.161 54.696 54.840 0.029 0.000 0.847 325 L CB 0.149 42.093 42.059 -0.191 0.000 1.075 325 L HN -0.038 nan 8.230 nan 0.000 0.479 326 R N 1.409 121.655 120.500 -0.424 0.000 2.389 326 R HA 0.387 4.732 4.340 0.009 0.000 0.295 326 R C -1.365 174.816 176.300 -0.200 0.000 1.075 326 R CA -0.046 55.702 56.100 -0.586 0.000 1.005 326 R CB 1.042 30.545 30.300 -1.328 0.000 0.987 326 R HN -0.133 nan 8.270 nan 0.000 0.452 327 V N 5.466 125.351 119.914 -0.048 0.000 2.443 327 V HA 0.214 4.339 4.120 0.009 0.000 0.293 327 V C -0.519 175.583 176.094 0.014 0.000 1.021 327 V CA -0.837 61.459 62.300 -0.005 0.000 0.848 327 V CB 1.693 33.544 31.823 0.046 0.000 0.998 327 V HN 0.753 nan 8.190 nan 0.000 0.424 328 K N 5.670 126.063 120.400 -0.012 0.000 2.171 328 K HA 0.608 4.933 4.320 0.009 0.000 0.274 328 K C -0.537 176.085 176.600 0.036 0.000 1.110 328 K CA 0.223 56.520 56.287 0.016 0.000 0.952 328 K CB 0.368 32.864 32.500 -0.006 0.000 1.309 328 K HN 0.598 nan 8.250 nan 0.000 0.414 329 M N 1.943 121.581 119.600 0.064 0.000 2.373 329 M HA 0.074 4.559 4.480 0.009 0.000 0.290 329 M C -1.602 174.751 176.300 0.088 0.000 1.143 329 M CA -0.705 54.632 55.300 0.062 0.000 0.949 329 M CB 2.055 34.684 32.600 0.049 0.000 1.756 329 M HN 0.307 nan 8.290 nan 0.000 0.494 330 E N 2.871 123.118 120.200 0.079 0.000 1.858 330 E HA 0.111 4.466 4.350 0.009 0.000 0.267 330 E C -0.499 176.158 176.600 0.095 0.000 1.215 330 E CA 0.472 56.930 56.400 0.097 0.000 0.952 330 E CB 0.154 29.902 29.700 0.080 0.000 1.058 330 E HN 0.521 nan 8.360 nan 0.000 0.407 331 D N 2.589 123.057 120.400 0.114 0.000 2.562 331 D HA 0.167 4.812 4.640 0.009 0.000 0.246 331 D C 1.176 177.539 176.300 0.105 0.000 1.347 331 D CA 0.149 54.202 54.000 0.088 0.000 0.800 331 D CB -0.048 40.787 40.800 0.058 0.000 1.111 331 D HN 0.487 nan 8.370 nan 0.000 0.508 332 G N 0.557 109.462 108.800 0.176 0.000 2.245 332 G HA2 -0.344 3.621 3.960 0.009 0.000 0.264 332 G HA3 -0.344 3.621 3.960 0.009 0.000 0.264 332 G C 0.103 175.142 174.900 0.232 0.000 0.985 332 G CA 0.505 45.738 45.100 0.222 0.000 0.625 332 G HN 0.608 nan 8.290 nan 0.000 0.536 333 E N -0.040 120.244 120.200 0.141 0.000 2.204 333 E HA 0.702 5.058 4.350 0.009 0.000 0.276 333 E C -0.119 176.560 176.600 0.131 0.000 0.974 333 E CA -1.057 55.319 56.400 -0.041 0.000 0.815 333 E CB 0.702 30.333 29.700 -0.115 0.000 1.119 333 E HN 0.707 nan 8.360 nan 0.000 0.393 334 F N 0.453 120.407 119.950 0.005 0.000 2.741 334 F HA 0.581 5.114 4.527 0.009 0.000 0.311 334 F C -1.893 173.903 175.800 -0.007 0.000 1.149 334 F CA -1.412 56.664 58.000 0.127 0.000 0.930 334 F CB 0.583 39.764 39.000 0.301 0.000 1.312 334 F HN 0.317 nan 8.300 nan 0.000 0.450 335 W N 2.104 123.726 121.300 0.536 0.000 2.512 335 W HA 0.822 5.486 4.660 0.007 0.000 0.335 335 W C -0.506 176.274 176.519 0.435 0.000 1.088 335 W CA -0.640 56.930 57.345 0.375 0.000 1.236 335 W CB 1.809 31.537 29.460 0.448 0.000 1.307 335 W HN 0.390 nan 8.180 nan 0.000 0.567 336 M N 1.643 121.475 119.600 0.386 0.000 2.619 336 M HA 0.330 4.815 4.480 0.009 0.000 0.297 336 M C 0.041 176.376 176.300 0.060 0.000 1.229 336 M CA -1.050 54.358 55.300 0.180 0.000 0.860 336 M CB 2.213 34.724 32.600 -0.149 0.000 1.741 336 M HN 0.440 nan 8.290 nan 0.000 0.462 337 S N 0.229 115.962 115.700 0.055 0.000 2.576 337 S HA 0.144 4.619 4.470 0.009 0.000 0.276 337 S C 0.626 175.271 174.600 0.076 0.000 1.339 337 S CA -0.486 57.660 58.200 -0.089 0.000 1.039 337 S CB 0.480 63.707 63.200 0.045 0.000 0.902 337 S HN 0.688 nan 8.310 nan 0.000 0.516 338 F N 2.725 122.630 119.950 -0.075 0.000 2.161 338 F HA -0.078 4.454 4.527 0.009 0.000 0.300 338 F C 2.277 178.165 175.800 0.147 0.000 1.089 338 F CA 1.458 59.497 58.000 0.065 0.000 1.282 338 F CB -0.195 38.805 39.000 -0.001 0.000 1.010 338 F HN 0.518 nan 8.300 nan 0.000 0.485 339 R N 0.643 121.128 120.500 -0.025 0.000 2.073 339 R HA -0.128 4.217 4.340 0.009 0.000 0.234 339 R C 1.847 178.099 176.300 -0.079 0.000 1.134 339 R CA 1.601 57.640 56.100 -0.103 0.000 0.952 339 R CB -1.408 28.888 30.300 -0.007 0.000 0.850 339 R HN 0.301 nan 8.270 nan 0.000 0.433 340 D N 0.153 120.559 120.400 0.010 0.000 2.178 340 D HA -0.126 4.519 4.640 0.009 0.000 0.202 340 D C 1.609 177.880 176.300 -0.049 0.000 0.974 340 D CA 0.592 54.601 54.000 0.016 0.000 0.841 340 D CB -0.327 40.529 40.800 0.092 0.000 0.953 340 D HN 0.111 nan 8.370 nan 0.000 0.478 341 F N 1.978 121.816 119.950 -0.188 0.000 2.075 341 F HA -0.190 4.341 4.527 0.007 0.000 0.297 341 F C 2.188 177.911 175.800 -0.129 0.000 1.113 341 F CA 1.510 59.415 58.000 -0.158 0.000 1.218 341 F CB -0.460 38.435 39.000 -0.176 0.000 0.984 341 F HN -0.089 nan 8.300 nan 0.000 0.472 342 M N -0.620 118.654 119.600 -0.542 0.000 2.557 342 M HA 0.010 4.495 4.480 0.009 0.000 0.259 342 M C 2.154 178.263 176.300 -0.319 0.000 1.086 342 M CA 1.376 56.323 55.300 -0.588 0.000 1.096 342 M CB -0.733 31.531 32.600 -0.559 0.000 1.424 342 M HN 0.233 nan 8.290 nan 0.000 0.488 343 R N 0.903 121.274 120.500 -0.216 0.000 2.080 343 R HA -0.026 4.319 4.340 0.009 0.000 0.222 343 R C 1.848 178.080 176.300 -0.115 0.000 1.107 343 R CA 1.136 57.164 56.100 -0.121 0.000 0.980 343 R CB 0.198 30.465 30.300 -0.056 0.000 0.879 343 R HN 0.354 nan 8.270 nan 0.000 0.439 344 E N -0.212 119.911 120.200 -0.128 0.000 2.086 344 E HA -0.023 4.332 4.350 0.009 0.000 0.190 344 E C 0.072 176.498 176.600 -0.290 0.000 0.975 344 E CA 0.653 56.954 56.400 -0.165 0.000 0.813 344 E CB 0.038 29.638 29.700 -0.167 0.000 0.768 344 E HN 0.127 nan 8.360 nan 0.000 0.457 345 F N 0.963 120.717 119.950 -0.327 0.000 2.379 345 F HA 0.046 4.578 4.527 0.009 0.000 0.332 345 F C 1.963 177.614 175.800 -0.248 0.000 1.096 345 F CA -0.135 57.686 58.000 -0.298 0.000 1.105 345 F CB 1.400 40.142 39.000 -0.431 0.000 1.189 345 F HN -0.130 nan 8.300 nan 0.000 0.515 346 T N -0.607 113.973 114.554 0.042 0.000 2.901 346 T HA 0.113 4.468 4.350 0.009 0.000 0.252 346 T C 0.495 175.245 174.700 0.084 0.000 1.035 346 T CA 0.139 62.258 62.100 0.033 0.000 1.142 346 T CB -0.029 68.862 68.868 0.039 0.000 0.869 346 T HN 0.584 nan 8.240 nan 0.000 0.442 347 R N 0.260 120.864 120.500 0.173 0.000 2.744 347 R HA 0.773 5.119 4.340 0.009 0.000 0.279 347 R C -1.900 174.557 176.300 0.262 0.000 0.977 347 R CA -1.167 55.088 56.100 0.258 0.000 0.906 347 R CB 1.726 32.258 30.300 0.385 0.000 1.197 347 R HN 0.240 nan 8.270 nan 0.000 0.463 348 L N 0.650 122.040 121.223 0.279 0.000 2.346 348 L HA 0.482 4.827 4.340 0.009 0.000 0.276 348 L C -0.780 176.118 176.870 0.046 0.000 1.006 348 L CA -0.263 54.700 54.840 0.205 0.000 0.817 348 L CB 1.925 44.141 42.059 0.262 0.000 1.272 348 L HN 0.885 nan 8.230 nan 0.000 0.421 349 E N 5.200 125.247 120.200 -0.255 0.000 2.187 349 E HA 0.532 4.887 4.350 0.009 0.000 0.268 349 E C -1.543 174.834 176.600 -0.372 0.000 0.896 349 E CA -0.634 55.311 56.400 -0.758 0.000 0.766 349 E CB 1.348 30.294 29.700 -1.256 0.000 1.142 349 E HN 0.706 nan 8.360 nan 0.000 0.408 350 I N 4.117 124.495 120.570 -0.321 0.000 2.406 350 I HA 0.327 4.502 4.170 0.009 0.000 0.290 350 I C -0.756 175.266 176.117 -0.160 0.000 0.999 350 I CA -1.026 60.178 61.300 -0.161 0.000 1.124 350 I CB 1.606 39.589 38.000 -0.029 0.000 1.289 350 I HN 0.541 nan 8.210 nan 0.000 0.441 351 C N 5.433 124.667 119.300 -0.111 0.000 2.251 351 C HA 0.390 4.855 4.460 0.009 0.000 0.323 351 C C 0.411 175.372 174.990 -0.049 0.000 1.241 351 C CA -0.921 58.065 59.018 -0.053 0.000 1.601 351 C CB -0.610 27.135 27.740 0.008 0.000 2.251 351 C HN 0.658 nan 8.230 nan 0.000 0.488 352 N N 2.163 120.833 118.700 -0.050 0.000 2.493 352 N HA 0.549 5.294 4.740 0.009 0.000 0.275 352 N C -0.086 175.370 175.510 -0.090 0.000 1.186 352 N CA -0.371 52.645 53.050 -0.056 0.000 0.978 352 N CB 1.092 39.554 38.487 -0.042 0.000 1.184 352 N HN 0.513 nan 8.380 nan 0.000 0.487 353 L N -0.014 121.154 121.223 -0.090 0.000 2.770 353 L HA 0.426 4.771 4.340 0.009 0.000 0.229 353 L C 1.103 177.897 176.870 -0.126 0.000 1.173 353 L CA -0.580 54.177 54.840 -0.139 0.000 0.871 353 L CB 0.044 42.057 42.059 -0.076 0.000 1.682 353 L HN 0.366 nan 8.230 nan 0.000 0.523 354 T N 0.000 114.480 114.554 -0.123 0.000 3.816 354 T HA 0.000 4.355 4.350 0.009 0.000 0.228 354 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 354 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658