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 2dbw_1_C DATA FIRST_RESID 32 DATA SEQUENCE VSYGVEEDVF HPVRAKQGXV ASVDATATQV GVDILKEGGN AVDAAVAVGY DATA SEQUENCE ALAVTHPQAG NLGGGGFXLI RSKNGNTTAI DFREXAPAKA TRDXFLDDQG DATA SEQUENCE NPDSKKSLTS HLASGTPGTV AGFSLALDKY GTXPLNKVVQ PAFKLARDGF DATA SEQUENCE IVNDALADDL KTYGSEVLPN HENSKAIFWK EGEPLKKGDT LVQANLAKSL DATA SEQUENCE EXIAENGPDE FYKGTIAEQI AQEXQKNGGL ITKEDLAAYK AVERTPISGD DATA SEQUENCE YRGYQVYSXP PPSSGGIHIV QILNILENFD XKKYGFGSAD AXQIXAEAEK DATA SEQUENCE YAYADRSEYL GDPDFVKVPW QALTNKAYAK SIADQIDINK AKPSSEIRPG DATA SEQUENCE KLAPYE 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 176.011 176.094 -0.138 0.000 1.182 32 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 32 V CB 0.000 31.824 31.823 0.002 0.000 1.184 33 S N -0.624 114.917 115.700 -0.266 0.000 2.750 33 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 33 S C -0.548 173.897 174.600 -0.260 0.000 1.165 33 S CA -0.261 57.832 58.200 -0.179 0.000 1.047 33 S CB 1.119 64.277 63.200 -0.070 0.000 1.056 33 S HN 0.349 nan 8.310 nan 0.000 0.481 34 Y N 3.056 123.383 120.300 0.046 0.000 2.466 34 Y HA 0.436 4.985 4.550 -0.000 0.000 0.272 34 Y C 1.523 177.453 175.900 0.050 0.000 1.169 34 Y CA 0.552 58.680 58.100 0.046 0.000 1.285 34 Y CB 0.325 38.811 38.460 0.044 0.000 1.078 34 Y HN 1.015 nan 8.280 nan 0.000 0.523 35 G N 0.331 109.220 108.800 0.149 0.000 2.770 35 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 35 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 35 G C -1.120 173.863 174.900 0.139 0.000 1.180 35 G CA -0.740 44.438 45.100 0.129 0.000 0.767 35 G HN 0.548 nan 8.290 nan 0.000 0.646 36 V N -0.961 119.030 119.914 0.128 0.000 3.102 36 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 36 V C 1.508 177.696 176.094 0.156 0.000 1.135 36 V CA 0.356 62.726 62.300 0.116 0.000 1.022 36 V CB 1.778 33.650 31.823 0.081 0.000 1.056 36 V HN 1.405 nan 8.190 nan 0.000 0.436 37 E N 1.231 121.493 120.200 0.103 0.000 2.187 37 E HA -0.319 4.031 4.350 -0.000 0.000 0.199 37 E C 1.290 177.985 176.600 0.160 0.000 1.004 37 E CA 2.163 58.612 56.400 0.082 0.000 0.813 37 E CB -0.236 29.478 29.700 0.024 0.000 0.736 37 E HN 0.999 nan 8.360 nan 0.000 0.468 38 E N 1.279 121.551 120.200 0.119 0.000 2.489 38 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 38 E C -0.156 176.478 176.600 0.056 0.000 1.057 38 E CA -0.032 56.421 56.400 0.088 0.000 0.866 38 E CB 0.101 29.826 29.700 0.042 0.000 0.916 38 E HN 0.139 nan 8.360 nan 0.000 0.500 39 D N 0.304 120.735 120.400 0.052 0.000 2.360 39 D HA 0.001 4.641 4.640 -0.000 0.000 0.242 39 D C 1.161 177.255 176.300 -0.344 0.000 1.184 39 D CA -0.180 53.746 54.000 -0.123 0.000 0.930 39 D CB 1.800 42.520 40.800 -0.132 0.000 1.161 39 D HN -0.085 nan 8.370 nan 0.000 0.447 40 V N 0.173 119.854 119.914 -0.388 0.000 2.535 40 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 40 V C 0.411 175.961 176.094 -0.907 0.000 1.045 40 V CA 1.043 62.983 62.300 -0.601 0.000 1.058 40 V CB -0.208 31.218 31.823 -0.660 0.000 0.689 40 V HN 0.312 nan 8.190 nan 0.000 0.461 41 F N -0.387 119.328 119.950 -0.392 0.000 2.444 41 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 41 F C 0.013 175.575 175.800 -0.396 0.000 1.121 41 F CA -0.897 56.915 58.000 -0.313 0.000 0.997 41 F CB 0.816 39.717 39.000 -0.165 0.000 1.130 41 F HN 0.079 nan 8.300 nan 0.000 0.454 42 H N 2.620 121.778 119.070 0.146 0.000 2.466 42 H HA 0.455 5.011 4.556 -0.000 0.000 0.338 42 H C -2.014 173.366 175.328 0.087 0.000 1.091 42 H CA -1.736 54.366 56.048 0.089 0.000 1.207 42 H CB 0.863 30.654 29.762 0.048 0.000 1.466 42 H HN 0.415 nan 8.280 nan 0.000 0.493 43 P HA 0.109 nan 4.420 nan 0.000 0.276 43 P C -0.387 176.978 177.300 0.108 0.000 1.244 43 P CA -0.571 62.603 63.100 0.124 0.000 0.801 43 P CB 1.173 32.938 31.700 0.107 0.000 1.006 44 V N 2.560 122.520 119.914 0.077 0.000 2.614 44 V HA 0.171 4.291 4.120 -0.000 0.000 0.291 44 V C 1.066 177.190 176.094 0.049 0.000 1.049 44 V CA -0.039 62.294 62.300 0.056 0.000 1.038 44 V CB 0.016 31.863 31.823 0.041 0.000 0.980 44 V HN 0.503 nan 8.190 nan 0.000 0.481 45 R N 2.546 123.067 120.500 0.036 0.000 2.637 45 R HA 0.850 5.189 4.340 -0.000 0.000 0.291 45 R C -0.705 175.604 176.300 0.014 0.000 0.963 45 R CA -0.467 55.649 56.100 0.027 0.000 0.901 45 R CB 2.120 32.434 30.300 0.023 0.000 1.160 45 R HN 0.840 nan 8.270 nan 0.000 0.457 46 A N 1.513 124.338 122.820 0.009 0.000 2.594 46 A HA 0.365 4.685 4.320 -0.000 0.000 0.295 46 A C -0.479 177.102 177.584 -0.004 0.000 1.071 46 A CA -0.778 51.261 52.037 0.003 0.000 0.685 46 A CB 1.739 20.742 19.000 0.005 0.000 1.285 46 A HN 0.783 nan 8.150 nan 0.000 0.405 47 K N -0.068 120.327 120.400 -0.007 0.000 2.352 47 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 47 K C 1.253 177.846 176.600 -0.011 0.000 1.038 47 K CA 0.807 57.086 56.287 -0.013 0.000 1.023 47 K CB 0.510 33.002 32.500 -0.013 0.000 0.840 47 K HN 0.743 nan 8.250 nan 0.000 0.519 48 Q N -0.470 119.326 119.800 -0.007 0.000 2.619 48 Q HA 0.184 4.524 4.340 -0.000 0.000 0.195 48 Q C 0.805 176.803 176.000 -0.004 0.000 0.910 48 Q CA 0.143 55.942 55.803 -0.006 0.000 0.862 48 Q CB 0.636 29.371 28.738 -0.005 0.000 1.123 48 Q HN 0.167 nan 8.270 nan 0.000 0.636 52 A N 3.053 125.870 122.820 -0.006 0.000 2.332 52 A HA 1.015 5.334 4.320 -0.000 0.000 0.300 52 A C -0.218 177.355 177.584 -0.019 0.000 1.153 52 A CA 0.157 52.189 52.037 -0.009 0.000 0.764 52 A CB 1.665 20.664 19.000 -0.001 0.000 1.174 52 A HN 1.716 nan 8.150 nan 0.000 0.467 53 S N 0.852 116.532 115.700 -0.034 0.000 2.671 53 S HA 0.463 4.933 4.470 -0.000 0.000 0.277 53 S C 0.213 174.763 174.600 -0.083 0.000 1.165 53 S CA 0.131 58.297 58.200 -0.057 0.000 0.822 53 S CB 1.164 64.326 63.200 -0.063 0.000 1.150 53 S HN 1.407 nan 8.310 nan 0.000 0.479 54 V N 0.554 120.383 119.914 -0.141 0.000 3.380 54 V HA 0.197 4.317 4.120 -0.000 0.000 0.268 54 V C -0.088 175.889 176.094 -0.197 0.000 1.168 54 V CA 1.820 64.008 62.300 -0.187 0.000 1.156 54 V CB -1.042 30.590 31.823 -0.318 0.000 0.785 54 V HN 0.885 nan 8.190 nan 0.000 0.487 55 D N -1.708 118.591 120.400 -0.169 0.000 2.696 55 D HA 0.581 5.221 4.640 -0.000 0.000 0.251 55 D C 0.837 177.091 176.300 -0.076 0.000 1.188 55 D CA 0.358 54.284 54.000 -0.123 0.000 0.876 55 D CB 1.985 42.694 40.800 -0.151 0.000 1.334 55 D HN 0.057 nan 8.370 nan 0.000 0.540 56 A N 2.609 125.401 122.820 -0.047 0.000 1.873 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 56 A C 1.983 179.543 177.584 -0.041 0.000 1.193 56 A CA 2.302 54.320 52.037 -0.032 0.000 0.629 56 A CB -1.012 17.982 19.000 -0.011 0.000 0.826 56 A HN 0.657 nan 8.150 nan 0.000 0.447 57 T N 0.188 114.707 114.554 -0.058 0.000 2.684 57 T HA -0.055 4.294 4.350 -0.000 0.000 0.267 57 T C 2.201 176.858 174.700 -0.071 0.000 1.036 57 T CA 1.847 63.903 62.100 -0.072 0.000 1.148 57 T CB -0.521 68.268 68.868 -0.132 0.000 0.863 57 T HN 0.648 nan 8.240 nan 0.000 0.436 58 A N 1.061 123.830 122.820 -0.084 0.000 1.933 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 58 A C 2.565 180.121 177.584 -0.047 0.000 1.175 58 A CA 2.007 54.005 52.037 -0.064 0.000 0.628 58 A CB -1.204 17.755 19.000 -0.069 0.000 0.814 58 A HN 0.460 nan 8.150 nan 0.000 0.444 59 T N 0.245 114.771 114.554 -0.046 0.000 2.746 59 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 59 T C 2.033 176.718 174.700 -0.025 0.000 1.039 59 T CA 1.814 63.894 62.100 -0.033 0.000 1.142 59 T CB -0.274 68.576 68.868 -0.029 0.000 0.866 59 T HN 0.663 nan 8.240 nan 0.000 0.444 60 Q N 0.204 119.989 119.800 -0.024 0.000 2.167 60 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 60 Q C 2.491 178.482 176.000 -0.016 0.000 0.970 60 Q CA 0.896 56.689 55.803 -0.017 0.000 0.855 60 Q CB -0.305 28.425 28.738 -0.014 0.000 0.911 60 Q HN 0.334 nan 8.270 nan 0.000 0.438 61 V N 0.610 120.511 119.914 -0.021 0.000 2.358 61 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 61 V C 2.222 178.306 176.094 -0.017 0.000 1.047 61 V CA 2.041 64.332 62.300 -0.016 0.000 1.035 61 V CB -1.049 30.764 31.823 -0.016 0.000 0.658 61 V HN 0.538 nan 8.190 nan 0.000 0.452 62 G N -0.396 108.391 108.800 -0.022 0.000 2.418 62 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.217 62 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.217 62 G C 1.684 176.574 174.900 -0.017 0.000 1.158 62 G CA 1.182 46.269 45.100 -0.023 0.000 0.771 62 G HN 0.371 nan 8.290 nan 0.000 0.545 63 V N 1.418 121.323 119.914 -0.014 0.000 2.343 63 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 63 V C 2.568 178.658 176.094 -0.008 0.000 1.051 63 V CA 2.189 64.483 62.300 -0.009 0.000 1.036 63 V CB -0.426 31.393 31.823 -0.007 0.000 0.654 63 V HN 0.263 nan 8.190 nan 0.000 0.451 64 D N -0.100 120.295 120.400 -0.008 0.000 2.144 64 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 64 D C 2.082 178.378 176.300 -0.007 0.000 0.984 64 D CA 1.058 55.054 54.000 -0.006 0.000 0.834 64 D CB -0.160 40.637 40.800 -0.004 0.000 0.955 64 D HN 0.266 nan 8.370 nan 0.000 0.465 65 I N 0.625 121.189 120.570 -0.010 0.000 2.252 65 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 65 I C 2.449 178.560 176.117 -0.010 0.000 1.102 65 I CA 0.718 62.010 61.300 -0.012 0.000 1.385 65 I CB -0.829 37.160 38.000 -0.018 0.000 1.064 65 I HN 0.076 nan 8.210 nan 0.000 0.414 66 L N 0.310 121.527 121.223 -0.010 0.000 2.017 66 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 66 L C 2.533 179.399 176.870 -0.006 0.000 1.073 66 L CA 1.399 56.235 54.840 -0.008 0.000 0.745 66 L CB -0.612 41.443 42.059 -0.007 0.000 0.894 66 L HN 0.183 nan 8.230 nan 0.000 0.432 67 K N 0.213 120.610 120.400 -0.005 0.000 2.152 67 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 67 K C 1.776 178.373 176.600 -0.004 0.000 1.048 67 K CA 1.367 57.652 56.287 -0.004 0.000 0.933 67 K CB -0.097 32.401 32.500 -0.003 0.000 0.721 67 K HN 0.399 nan 8.250 nan 0.000 0.447 68 E N -0.743 119.454 120.200 -0.004 0.000 2.482 68 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 68 E C 0.864 177.461 176.600 -0.005 0.000 1.047 68 E CA 0.422 56.820 56.400 -0.004 0.000 0.869 68 E CB 0.309 30.006 29.700 -0.005 0.000 0.836 68 E HN 0.523 nan 8.360 nan 0.000 0.520 69 G N 0.699 109.497 108.800 -0.005 0.000 2.184 69 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 69 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 69 G C 0.473 175.371 174.900 -0.004 0.000 0.995 69 G CA -0.412 44.686 45.100 -0.004 0.000 0.651 69 G HN 0.467 nan 8.290 nan 0.000 0.511 70 G N 0.362 109.159 108.800 -0.006 0.000 2.569 70 G HA2 0.526 4.486 3.960 -0.000 0.000 0.249 70 G HA3 0.526 4.486 3.960 -0.000 0.000 0.249 70 G C 0.410 175.308 174.900 -0.003 0.000 1.216 70 G CA 0.466 45.562 45.100 -0.006 0.000 0.845 70 G HN 0.912 nan 8.290 nan 0.000 0.568 71 N N -0.364 118.337 118.700 0.002 0.000 2.476 71 N HA 0.433 5.173 4.740 -0.000 0.000 0.287 71 N C 1.454 176.964 175.510 0.000 0.000 1.262 71 N CA 0.022 53.075 53.050 0.005 0.000 0.980 71 N CB 0.513 39.010 38.487 0.016 0.000 1.163 71 N HN 0.445 nan 8.380 nan 0.000 0.592 72 A N -0.228 122.592 122.820 0.001 0.000 1.917 72 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 72 A C 2.131 179.710 177.584 -0.008 0.000 1.182 72 A CA 2.059 54.093 52.037 -0.005 0.000 0.633 72 A CB -1.197 17.799 19.000 -0.007 0.000 0.819 72 A HN 0.436 nan 8.150 nan 0.000 0.448 73 V N 0.508 120.426 119.914 0.007 0.000 2.358 73 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 73 V C 2.193 178.278 176.094 -0.015 0.000 1.047 73 V CA 2.177 64.486 62.300 0.014 0.000 1.035 73 V CB -0.797 31.069 31.823 0.071 0.000 0.658 73 V HN 0.517 nan 8.190 nan 0.000 0.452 74 D N 0.694 121.089 120.400 -0.008 0.000 2.092 74 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 74 D C 2.242 178.514 176.300 -0.047 0.000 0.994 74 D CA 1.866 55.852 54.000 -0.024 0.000 0.828 74 D CB -0.329 40.462 40.800 -0.014 0.000 0.963 74 D HN 0.449 nan 8.370 nan 0.000 0.450 75 A N 1.134 123.931 122.820 -0.038 0.000 1.902 75 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 75 A C 2.342 179.883 177.584 -0.073 0.000 1.181 75 A CA 2.269 54.279 52.037 -0.045 0.000 0.623 75 A CB -0.689 18.294 19.000 -0.029 0.000 0.818 75 A HN 0.245 nan 8.150 nan 0.000 0.443 76 A N -0.581 122.191 122.820 -0.081 0.000 1.902 76 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 76 A C 2.224 179.640 177.584 -0.281 0.000 1.181 76 A CA 1.861 53.827 52.037 -0.119 0.000 0.623 76 A CB -0.880 18.079 19.000 -0.070 0.000 0.818 76 A HN 0.394 nan 8.150 nan 0.000 0.443 77 V N -0.302 119.422 119.914 -0.317 0.000 2.358 77 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 77 V C 3.033 178.956 176.094 -0.286 0.000 1.047 77 V CA 1.770 63.741 62.300 -0.548 0.000 1.035 77 V CB -1.147 30.512 31.823 -0.273 0.000 0.658 77 V HN 0.611 nan 8.190 nan 0.000 0.452 78 A N -0.231 122.516 122.820 -0.122 0.000 1.902 78 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 78 A C 2.386 179.956 177.584 -0.024 0.000 1.181 78 A CA 2.026 54.044 52.037 -0.031 0.000 0.623 78 A CB -0.632 18.347 19.000 -0.034 0.000 0.818 78 A HN 0.333 nan 8.150 nan 0.000 0.443 79 V N -0.170 119.697 119.914 -0.079 0.000 2.358 79 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 79 V C 2.795 178.857 176.094 -0.052 0.000 1.047 79 V CA 1.870 64.136 62.300 -0.056 0.000 1.035 79 V CB -1.315 30.474 31.823 -0.058 0.000 0.658 79 V HN 0.616 nan 8.190 nan 0.000 0.452 80 G N -1.676 107.020 108.800 -0.173 0.000 2.422 80 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 80 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 80 G C 1.493 176.409 174.900 0.025 0.000 1.146 80 G CA 0.850 45.883 45.100 -0.111 0.000 0.769 80 G HN 0.527 nan 8.290 nan 0.000 0.547 81 Y N 0.992 121.279 120.300 -0.021 0.000 2.263 81 Y HA 0.141 4.691 4.550 -0.000 0.000 0.292 81 Y C 3.106 179.041 175.900 0.058 0.000 1.130 81 Y CA 0.794 58.939 58.100 0.075 0.000 1.179 81 Y CB -0.026 38.456 38.460 0.037 0.000 0.998 81 Y HN 0.263 nan 8.280 nan 0.000 0.532 82 A N 0.018 122.931 122.820 0.155 0.000 1.902 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 82 A C 2.132 179.741 177.584 0.041 0.000 1.181 82 A CA 1.497 53.578 52.037 0.073 0.000 0.623 82 A CB -1.061 17.948 19.000 0.016 0.000 0.818 82 A HN 0.475 nan 8.150 nan 0.000 0.443 83 L N -0.733 120.519 121.223 0.048 0.000 2.191 83 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 83 L C 2.895 179.833 176.870 0.114 0.000 1.103 83 L CA 0.774 55.654 54.840 0.067 0.000 0.769 83 L CB -0.405 41.696 42.059 0.070 0.000 0.908 83 L HN 0.441 nan 8.230 nan 0.000 0.438 84 A N -0.843 122.044 122.820 0.112 0.000 2.121 84 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 84 A C 2.129 179.805 177.584 0.153 0.000 1.154 84 A CA 1.343 53.450 52.037 0.117 0.000 0.679 84 A CB -0.265 18.790 19.000 0.093 0.000 0.795 84 A HN 0.250 nan 8.150 nan 0.000 0.458 85 V N -1.072 118.928 119.914 0.143 0.000 2.806 85 V HA -0.069 4.051 4.120 -0.000 0.000 0.239 85 V C 2.630 178.815 176.094 0.152 0.000 1.113 85 V CA 1.845 64.251 62.300 0.177 0.000 1.137 85 V CB -0.454 31.457 31.823 0.146 0.000 0.865 85 V HN 0.693 nan 8.190 nan 0.000 0.482 86 T N -2.868 111.629 114.554 -0.096 0.000 3.088 86 T HA -0.047 4.303 4.350 -0.000 0.000 0.259 86 T C 0.900 175.624 174.700 0.040 0.000 1.122 86 T CA 0.864 62.731 62.100 -0.388 0.000 1.095 86 T CB -0.253 68.267 68.868 -0.580 0.000 0.930 86 T HN 0.552 nan 8.240 nan 0.000 0.508 87 H N 1.434 120.509 119.070 0.009 0.000 2.511 87 H HA 0.277 4.833 4.556 -0.000 0.000 0.228 87 H C -2.120 173.241 175.328 0.055 0.000 1.424 87 H CA -1.728 54.343 56.048 0.037 0.000 1.321 87 H CB 1.632 31.396 29.762 0.003 0.000 1.720 87 H HN 0.139 nan 8.280 nan 0.000 0.512 88 P HA -0.212 nan 4.420 nan 0.000 0.223 88 P C 1.447 178.643 177.300 -0.174 0.000 1.144 88 P CA 0.803 63.895 63.100 -0.013 0.000 0.783 88 P CB 0.252 31.995 31.700 0.072 0.000 0.771 89 Q N -0.182 119.414 119.800 -0.341 0.000 2.224 89 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 89 Q C 1.602 177.441 176.000 -0.269 0.000 0.970 89 Q CA 2.086 57.677 55.803 -0.354 0.000 0.865 89 Q CB -0.713 27.758 28.738 -0.445 0.000 0.922 89 Q HN 0.300 nan 8.270 nan 0.000 0.445 90 A N 0.373 123.059 122.820 -0.223 0.000 1.857 90 A HA 0.396 4.716 4.320 -0.000 0.000 0.198 90 A C 1.179 178.799 177.584 0.060 0.000 1.775 90 A CA 0.330 52.348 52.037 -0.031 0.000 1.281 90 A CB -0.361 18.680 19.000 0.068 0.000 1.355 90 A HN 0.363 nan 8.150 nan 0.000 0.417 91 G N 1.011 109.903 108.800 0.152 0.000 2.491 91 G HA2 0.411 4.371 3.960 -0.000 0.000 0.238 91 G HA3 0.411 4.371 3.960 -0.000 0.000 0.238 91 G C -0.307 174.632 174.900 0.065 0.000 1.277 91 G CA 0.676 45.859 45.100 0.137 0.000 0.851 91 G HN 1.135 nan 8.290 nan 0.000 0.573 92 N N -0.870 117.850 118.700 0.033 0.000 3.227 92 N HA 0.288 5.028 4.740 -0.000 0.000 0.241 92 N C -0.203 175.254 175.510 -0.089 0.000 1.480 92 N CA -0.909 52.136 53.050 -0.009 0.000 0.886 92 N CB 0.784 39.251 38.487 -0.033 0.000 1.406 92 N HN 0.240 nan 8.380 nan 0.000 0.514 93 L N -1.478 119.700 121.223 -0.076 0.000 2.902 93 L HA 0.457 4.796 4.340 -0.000 0.000 0.254 93 L C 1.424 178.214 176.870 -0.133 0.000 1.115 93 L CA 0.387 55.122 54.840 -0.175 0.000 0.947 93 L CB 0.570 42.627 42.059 -0.003 0.000 1.369 93 L HN 0.894 nan 8.230 nan 0.000 0.538 94 G N 0.011 108.808 108.800 -0.005 0.000 3.371 94 G HA2 0.402 4.362 3.960 -0.000 0.000 0.248 94 G HA3 0.402 4.362 3.960 -0.000 0.000 0.248 94 G C 0.460 175.346 174.900 -0.024 0.000 1.161 94 G CA 0.562 45.692 45.100 0.049 0.000 0.796 94 G HN 0.345 nan 8.290 nan 0.000 0.539 95 G N -0.984 107.764 108.800 -0.087 0.000 3.302 95 G HA2 0.717 4.677 3.960 -0.000 0.000 0.170 95 G HA3 0.717 4.677 3.960 -0.000 0.000 0.170 95 G C -0.173 174.645 174.900 -0.136 0.000 1.119 95 G CA -0.099 44.942 45.100 -0.098 0.000 0.826 95 G HN 0.728 nan 8.290 nan 0.000 0.646 96 G N -2.903 105.809 108.800 -0.147 0.000 2.606 96 G HA2 0.739 4.699 3.960 -0.000 0.000 0.300 96 G HA3 0.739 4.699 3.960 -0.000 0.000 0.300 96 G C -0.519 174.144 174.900 -0.396 0.000 1.360 96 G CA 0.385 45.376 45.100 -0.181 0.000 0.783 96 G HN 1.846 nan 8.290 nan 0.000 0.484 97 G N -1.931 106.254 108.800 -1.024 0.000 2.364 97 G HA2 0.635 4.595 3.960 -0.000 0.000 0.286 97 G HA3 0.635 4.595 3.960 -0.000 0.000 0.286 97 G C -1.888 171.559 174.900 -2.421 0.000 1.241 97 G CA -0.488 43.733 45.100 -1.464 0.000 0.887 97 G HN 0.829 nan 8.290 nan 0.000 0.484 101 I N 4.104 124.627 120.570 -0.079 0.000 2.465 101 I HA 0.615 4.785 4.170 -0.000 0.000 0.291 101 I C -0.484 175.511 176.117 -0.203 0.000 1.014 101 I CA -0.685 60.525 61.300 -0.151 0.000 1.093 101 I CB 2.100 39.935 38.000 -0.276 0.000 1.267 101 I HN 0.581 nan 8.210 nan 0.000 0.431 102 R N 4.494 124.891 120.500 -0.171 0.000 2.473 102 R HA 0.414 4.754 4.340 -0.000 0.000 0.303 102 R C -0.450 175.768 176.300 -0.138 0.000 1.002 102 R CA -0.326 55.662 56.100 -0.186 0.000 0.884 102 R CB 1.637 31.826 30.300 -0.185 0.000 1.173 102 R HN 0.855 nan 8.270 nan 0.000 0.464 103 S N 2.707 118.324 115.700 -0.138 0.000 2.614 103 S HA 0.077 4.547 4.470 -0.000 0.000 0.265 103 S C 1.146 175.713 174.600 -0.055 0.000 1.303 103 S CA -0.457 57.695 58.200 -0.079 0.000 1.000 103 S CB 1.306 64.474 63.200 -0.052 0.000 0.935 103 S HN 0.794 nan 8.310 nan 0.000 0.551 104 K N 1.127 121.510 120.400 -0.029 0.000 2.211 104 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 104 K C 1.296 177.885 176.600 -0.018 0.000 1.047 104 K CA 1.648 57.923 56.287 -0.020 0.000 0.935 104 K CB -0.714 31.781 32.500 -0.008 0.000 0.728 104 K HN 0.728 nan 8.250 nan 0.000 0.452 105 N N 0.629 119.318 118.700 -0.017 0.000 2.398 105 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 105 N C 1.020 176.515 175.510 -0.024 0.000 1.122 105 N CA 1.017 54.059 53.050 -0.012 0.000 0.866 105 N CB 0.508 38.994 38.487 -0.001 0.000 0.970 105 N HN 0.500 nan 8.380 nan 0.000 0.462 106 G N 0.583 109.355 108.800 -0.047 0.000 2.175 106 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 106 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 106 G C -0.218 174.617 174.900 -0.108 0.000 0.982 106 G CA 0.063 45.119 45.100 -0.073 0.000 0.641 106 G HN 0.647 nan 8.290 nan 0.000 0.527 107 N N 1.200 119.847 118.700 -0.088 0.000 2.438 107 N HA 0.363 5.103 4.740 -0.000 0.000 0.267 107 N C -0.524 174.879 175.510 -0.179 0.000 1.222 107 N CA 0.639 53.632 53.050 -0.096 0.000 0.930 107 N CB 0.251 38.712 38.487 -0.043 0.000 1.083 107 N HN 0.139 nan 8.380 nan 0.000 0.476 108 T N 2.465 116.890 114.554 -0.215 0.000 2.786 108 T HA 0.276 4.626 4.350 -0.000 0.000 0.283 108 T C -0.211 174.377 174.700 -0.187 0.000 0.992 108 T CA -0.479 61.448 62.100 -0.288 0.000 0.954 108 T CB 1.682 70.211 68.868 -0.565 0.000 0.934 108 T HN 0.420 nan 8.240 nan 0.000 0.440 109 T N 1.275 115.720 114.554 -0.182 0.000 2.883 109 T HA 0.766 5.116 4.350 -0.000 0.000 0.296 109 T C -1.597 173.062 174.700 -0.067 0.000 1.117 109 T CA -0.559 61.476 62.100 -0.107 0.000 1.006 109 T CB 1.388 70.193 68.868 -0.106 0.000 1.191 109 T HN 0.761 nan 8.240 nan 0.000 0.508 110 A N 3.128 125.941 122.820 -0.011 0.000 2.355 110 A HA 0.776 5.096 4.320 -0.000 0.000 0.317 110 A C -1.044 176.601 177.584 0.103 0.000 1.094 110 A CA -0.684 51.370 52.037 0.029 0.000 0.764 110 A CB 0.809 19.798 19.000 -0.018 0.000 1.230 110 A HN 0.669 nan 8.150 nan 0.000 0.448 111 I N 2.574 123.259 120.570 0.192 0.000 2.355 111 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 111 I C -0.698 175.643 176.117 0.374 0.000 0.999 111 I CA -0.438 61.035 61.300 0.288 0.000 1.163 111 I CB 1.364 39.586 38.000 0.370 0.000 1.316 111 I HN 0.730 nan 8.210 nan 0.000 0.454 112 D N 7.309 127.900 120.400 0.317 0.000 2.359 112 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 112 D C -0.361 176.107 176.300 0.281 0.000 1.118 112 D CA -0.371 53.833 54.000 0.339 0.000 0.844 112 D CB 0.320 41.288 40.800 0.281 0.000 1.059 112 D HN 0.348 nan 8.370 nan 0.000 0.493 113 F N 2.010 121.985 119.950 0.041 0.000 2.761 113 F HA 0.480 5.007 4.527 -0.000 0.000 0.367 113 F C 0.065 175.808 175.800 -0.096 0.000 1.386 113 F CA -1.364 56.656 58.000 0.034 0.000 1.177 113 F CB -0.110 38.862 39.000 -0.048 0.000 1.092 113 F HN 0.038 nan 8.300 nan 0.000 0.517 114 R N 1.784 122.183 120.500 -0.167 0.000 2.490 114 R HA 0.320 4.659 4.340 -0.000 0.000 0.280 114 R C 0.090 176.437 176.300 0.077 0.000 1.077 114 R CA -0.097 55.854 56.100 -0.248 0.000 1.065 114 R CB 0.510 30.707 30.300 -0.172 0.000 1.003 114 R HN 0.462 nan 8.270 nan 0.000 0.470 118 P HA 0.384 nan 4.420 nan 0.000 0.269 118 P C 1.179 178.506 177.300 0.045 0.000 1.217 118 P CA 0.517 63.654 63.100 0.061 0.000 0.783 118 P CB 0.726 32.454 31.700 0.046 0.000 0.898 119 A N 2.348 125.200 122.820 0.053 0.000 2.019 119 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 119 A C 1.595 179.194 177.584 0.024 0.000 1.164 119 A CA 1.341 53.406 52.037 0.047 0.000 0.644 119 A CB -0.596 18.436 19.000 0.053 0.000 0.805 119 A HN 0.409 nan 8.150 nan 0.000 0.449 120 K N 0.110 120.518 120.400 0.013 0.000 2.444 120 K HA 0.273 4.593 4.320 -0.000 0.000 0.193 120 K C 0.745 177.327 176.600 -0.031 0.000 1.024 120 K CA 0.565 56.849 56.287 -0.005 0.000 1.077 120 K CB -0.422 32.075 32.500 -0.005 0.000 0.833 120 K HN 0.446 nan 8.250 nan 0.000 0.517 121 A N 2.016 124.815 122.820 -0.035 0.000 2.483 121 A HA 0.223 4.542 4.320 -0.000 0.000 0.238 121 A C 0.523 178.055 177.584 -0.086 0.000 1.070 121 A CA 0.173 52.162 52.037 -0.079 0.000 0.770 121 A CB 0.071 19.033 19.000 -0.063 0.000 1.008 121 A HN 0.297 nan 8.150 nan 0.000 0.497 122 T N -0.948 113.527 114.554 -0.131 0.000 2.906 122 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 122 T C 0.948 175.577 174.700 -0.119 0.000 1.075 122 T CA -0.663 61.375 62.100 -0.103 0.000 1.005 122 T CB 1.498 70.312 68.868 -0.089 0.000 1.136 122 T HN 0.702 nan 8.240 nan 0.000 0.498 123 R N 0.476 120.934 120.500 -0.070 0.000 2.112 123 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 123 R C -0.113 176.156 176.300 -0.051 0.000 1.137 123 R CA 1.946 58.018 56.100 -0.047 0.000 0.944 123 R CB -0.297 29.991 30.300 -0.021 0.000 0.857 123 R HN 0.740 nan 8.270 nan 0.000 0.435 127 L N 2.370 123.661 121.223 0.113 0.000 2.334 127 L HA 0.417 4.757 4.340 -0.000 0.000 0.277 127 L C 0.325 177.227 176.870 0.053 0.000 1.075 127 L CA -0.714 54.172 54.840 0.076 0.000 0.804 127 L CB 0.660 42.745 42.059 0.044 0.000 1.174 127 L HN 0.057 nan 8.230 nan 0.000 0.438 128 D N 0.286 120.714 120.400 0.048 0.000 2.447 128 D HA -0.003 4.637 4.640 -0.000 0.000 0.265 128 D C 0.505 176.818 176.300 0.022 0.000 1.250 128 D CA -0.527 53.494 54.000 0.035 0.000 1.046 128 D CB 0.551 41.370 40.800 0.032 0.000 1.095 128 D HN 0.382 nan 8.370 nan 0.000 0.555 129 D N -1.029 119.381 120.400 0.017 0.000 2.228 129 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 129 D C 1.488 177.794 176.300 0.010 0.000 0.988 129 D CA 1.038 55.045 54.000 0.011 0.000 0.864 129 D CB 0.112 40.917 40.800 0.009 0.000 0.928 129 D HN 0.377 nan 8.370 nan 0.000 0.469 130 Q N -0.753 119.054 119.800 0.012 0.000 2.425 130 Q HA 0.133 4.473 4.340 -0.000 0.000 0.204 130 Q C 1.277 177.284 176.000 0.012 0.000 0.933 130 Q CA 0.547 56.357 55.803 0.011 0.000 0.939 130 Q CB 0.977 29.721 28.738 0.010 0.000 1.044 130 Q HN 0.366 nan 8.270 nan 0.000 0.513 131 G N 1.459 110.268 108.800 0.016 0.000 2.141 131 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 131 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 131 G C -0.197 174.717 174.900 0.023 0.000 0.984 131 G CA 0.036 45.147 45.100 0.018 0.000 0.660 131 G HN 0.397 nan 8.290 nan 0.000 0.525 132 N N 1.235 119.951 118.700 0.026 0.000 2.399 132 N HA 0.563 5.303 4.740 -0.000 0.000 0.295 132 N C -2.804 172.731 175.510 0.041 0.000 1.048 132 N CA -1.777 51.289 53.050 0.027 0.000 0.886 132 N CB 1.787 40.285 38.487 0.019 0.000 1.185 132 N HN -0.021 nan 8.380 nan 0.000 0.487 133 P HA -0.051 nan 4.420 nan 0.000 0.266 133 P C -1.031 176.298 177.300 0.048 0.000 1.195 133 P CA 0.355 63.493 63.100 0.064 0.000 0.768 133 P CB 0.455 32.182 31.700 0.045 0.000 0.838 134 D N 1.607 122.049 120.400 0.070 0.000 2.460 134 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 134 D C 1.018 177.324 176.300 0.009 0.000 1.079 134 D CA -0.285 53.743 54.000 0.048 0.000 0.864 134 D CB 0.553 41.399 40.800 0.076 0.000 1.048 134 D HN 0.193 nan 8.370 nan 0.000 0.523 135 S N 3.514 119.198 115.700 -0.026 0.000 2.419 135 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 135 S C 1.564 176.125 174.600 -0.066 0.000 1.019 135 S CA 0.788 58.945 58.200 -0.071 0.000 0.982 135 S CB -0.075 63.092 63.200 -0.054 0.000 0.789 135 S HN 0.450 nan 8.310 nan 0.000 0.490 136 K N 1.271 121.660 120.400 -0.020 0.000 2.097 136 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 136 K C 2.329 178.937 176.600 0.013 0.000 1.050 136 K CA 1.330 57.616 56.287 -0.002 0.000 0.938 136 K CB -0.147 32.364 32.500 0.018 0.000 0.718 136 K HN 0.425 nan 8.250 nan 0.000 0.442 137 K N 0.515 120.944 120.400 0.050 0.000 2.097 137 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 137 K C 2.112 178.754 176.600 0.071 0.000 1.050 137 K CA 1.644 58.018 56.287 0.145 0.000 0.938 137 K CB 0.015 32.697 32.500 0.304 0.000 0.718 137 K HN 0.143 nan 8.250 nan 0.000 0.442 138 S N -0.213 115.323 115.700 -0.274 0.000 2.575 138 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 138 S C 1.553 175.963 174.600 -0.316 0.000 0.966 138 S CA 0.086 57.871 58.200 -0.691 0.000 0.911 138 S CB 0.088 62.517 63.200 -1.284 0.000 0.780 138 S HN 0.152 nan 8.310 nan 0.000 0.514 139 L N 0.568 121.694 121.223 -0.163 0.000 2.694 139 L HA 0.220 4.560 4.340 -0.000 0.000 0.228 139 L C 2.126 178.963 176.870 -0.054 0.000 1.048 139 L CA 0.937 55.715 54.840 -0.103 0.000 0.887 139 L CB 0.218 42.225 42.059 -0.086 0.000 1.265 139 L HN 0.480 nan 8.230 nan 0.000 0.492 140 T N -4.153 110.386 114.554 -0.024 0.000 2.975 140 T HA 0.145 4.495 4.350 -0.000 0.000 0.257 140 T C 0.847 175.568 174.700 0.034 0.000 1.003 140 T CA 0.215 62.319 62.100 0.007 0.000 0.932 140 T CB 0.162 69.044 68.868 0.023 0.000 1.087 140 T HN 0.164 nan 8.240 nan 0.000 0.512 141 S N 0.664 116.398 115.700 0.056 0.000 2.681 141 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 141 S C 0.680 175.333 174.600 0.087 0.000 1.209 141 S CA -0.356 57.917 58.200 0.122 0.000 0.988 141 S CB 0.581 63.872 63.200 0.151 0.000 1.006 141 S HN 0.262 nan 8.310 nan 0.000 0.558 142 H N 0.162 119.258 119.070 0.044 0.000 2.545 142 H HA 0.215 4.771 4.556 -0.000 0.000 0.282 142 H C 1.238 176.598 175.328 0.054 0.000 1.020 142 H CA 1.091 57.154 56.048 0.023 0.000 1.243 142 H CB -0.457 29.309 29.762 0.007 0.000 1.377 142 H HN 0.423 nan 8.280 nan 0.000 0.581 143 L N -0.586 120.757 121.223 0.200 0.000 2.478 143 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 143 L C 2.216 179.260 176.870 0.290 0.000 1.140 143 L CA 0.486 55.454 54.840 0.212 0.000 0.842 143 L CB -0.139 42.058 42.059 0.231 0.000 0.953 143 L HN 0.285 nan 8.230 nan 0.000 0.452 144 A N -0.947 121.983 122.820 0.183 0.000 2.206 144 A HA 0.045 4.365 4.320 -0.000 0.000 0.211 144 A C 1.172 178.792 177.584 0.060 0.000 1.158 144 A CA 0.297 52.390 52.037 0.093 0.000 0.761 144 A CB -0.133 18.856 19.000 -0.018 0.000 0.801 144 A HN 0.286 nan 8.150 nan 0.000 0.473 145 S N -0.140 115.596 115.700 0.060 0.000 2.525 145 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 145 S C 0.431 175.066 174.600 0.060 0.000 1.234 145 S CA -0.200 58.020 58.200 0.032 0.000 1.058 145 S CB 1.529 64.730 63.200 0.001 0.000 0.983 145 S HN 0.545 nan 8.310 nan 0.000 0.495 146 G N 0.957 109.784 108.800 0.044 0.000 2.461 146 G HA2 0.494 4.454 3.960 -0.000 0.000 0.329 146 G HA3 0.494 4.454 3.960 -0.000 0.000 0.329 146 G C -0.535 174.398 174.900 0.055 0.000 1.170 146 G CA -0.657 44.479 45.100 0.060 0.000 0.935 146 G HN 0.564 nan 8.290 nan 0.000 0.492 147 T N 3.125 117.733 114.554 0.091 0.000 2.817 147 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 147 T C -2.144 172.540 174.700 -0.027 0.000 0.958 147 T CA -0.198 61.960 62.100 0.097 0.000 1.157 147 T CB 0.880 69.874 68.868 0.211 0.000 0.898 147 T HN 0.191 nan 8.240 nan 0.000 0.536 148 P HA 0.175 nan 4.420 nan 0.000 0.265 148 P C 0.769 177.805 177.300 -0.440 0.000 1.193 148 P CA 0.075 63.101 63.100 -0.124 0.000 0.765 148 P CB 0.484 32.231 31.700 0.077 0.000 0.823 149 G N 1.213 109.728 108.800 -0.474 0.000 3.079 149 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.233 149 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.233 149 G C 1.149 175.921 174.900 -0.213 0.000 1.062 149 G CA 0.118 44.890 45.100 -0.546 0.000 0.809 149 G HN 0.347 nan 8.290 nan 0.000 0.535 150 T N 1.403 115.759 114.554 -0.331 0.000 2.635 150 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 150 T C 2.556 176.680 174.700 -0.961 0.000 1.040 150 T CA 1.723 63.387 62.100 -0.727 0.000 1.156 150 T CB -0.251 68.209 68.868 -0.680 0.000 0.863 150 T HN 0.039 nan 8.240 nan 0.000 0.430 151 V N 1.543 121.042 119.914 -0.692 0.000 2.343 151 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 151 V C 2.838 178.882 176.094 -0.083 0.000 1.051 151 V CA 1.717 63.785 62.300 -0.386 0.000 1.036 151 V CB -1.196 30.326 31.823 -0.501 0.000 0.654 151 V HN 0.555 nan 8.190 nan 0.000 0.451 152 A N 0.434 123.278 122.820 0.042 0.000 1.902 152 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 152 A C 2.426 179.986 177.584 -0.041 0.000 1.181 152 A CA 1.898 53.964 52.037 0.048 0.000 0.623 152 A CB -1.203 17.809 19.000 0.021 0.000 0.818 152 A HN 0.519 nan 8.150 nan 0.000 0.443 153 G N -1.073 107.584 108.800 -0.237 0.000 2.421 153 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 153 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 153 G C 1.315 176.046 174.900 -0.282 0.000 1.171 153 G CA 1.087 45.948 45.100 -0.398 0.000 0.775 153 G HN 0.361 nan 8.290 nan 0.000 0.543 154 F N 1.683 121.352 119.950 -0.467 0.000 2.171 154 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 154 F C 3.020 178.786 175.800 -0.057 0.000 1.090 154 F CA 0.875 58.730 58.000 -0.243 0.000 1.293 154 F CB -0.871 38.008 39.000 -0.202 0.000 1.013 154 F HN 0.109 nan 8.300 nan 0.000 0.486 155 S N 0.172 115.974 115.700 0.170 0.000 2.387 155 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 155 S C 2.228 176.877 174.600 0.082 0.000 1.026 155 S CA 0.510 58.786 58.200 0.127 0.000 0.972 155 S CB -0.461 62.811 63.200 0.121 0.000 0.814 155 S HN 0.348 nan 8.310 nan 0.000 0.477 156 L N 1.135 122.400 121.223 0.070 0.000 2.017 156 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 156 L C 2.447 179.369 176.870 0.086 0.000 1.073 156 L CA 1.556 56.433 54.840 0.062 0.000 0.745 156 L CB -0.567 41.537 42.059 0.074 0.000 0.894 156 L HN 0.342 nan 8.230 nan 0.000 0.432 157 A N -0.303 122.603 122.820 0.144 0.000 1.877 157 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 157 A C 2.152 179.831 177.584 0.159 0.000 1.186 157 A CA 1.822 53.992 52.037 0.222 0.000 0.620 157 A CB -0.910 18.220 19.000 0.218 0.000 0.822 157 A HN 0.461 nan 8.150 nan 0.000 0.443 158 L N 0.187 121.472 121.223 0.104 0.000 2.012 158 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 158 L C 1.700 178.586 176.870 0.027 0.000 1.073 158 L CA 2.571 57.449 54.840 0.063 0.000 0.748 158 L CB -0.622 41.470 42.059 0.056 0.000 0.891 158 L HN 0.358 nan 8.230 nan 0.000 0.431 159 D N -0.625 119.781 120.400 0.011 0.000 2.144 159 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 159 D C 2.129 178.376 176.300 -0.089 0.000 0.984 159 D CA 1.445 55.429 54.000 -0.027 0.000 0.834 159 D CB -0.019 40.768 40.800 -0.022 0.000 0.955 159 D HN 0.401 nan 8.370 nan 0.000 0.465 160 K N -1.060 119.242 120.400 -0.163 0.000 2.202 160 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 160 K C 0.994 177.271 176.600 -0.539 0.000 1.051 160 K CA 0.544 56.584 56.287 -0.412 0.000 0.977 160 K CB 0.246 32.365 32.500 -0.635 0.000 0.792 160 K HN 0.093 nan 8.250 nan 0.000 0.469 161 Y N -0.638 119.671 120.300 0.014 0.000 2.453 161 Y HA 0.342 4.892 4.550 -0.000 0.000 0.247 161 Y C 1.021 176.923 175.900 0.003 0.000 1.124 161 Y CA -0.311 57.794 58.100 0.009 0.000 1.243 161 Y CB 0.755 39.223 38.460 0.014 0.000 1.213 161 Y HN 0.022 nan 8.280 nan 0.000 0.523 162 G N 0.126 108.990 108.800 0.107 0.000 2.532 162 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 162 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 162 G C -0.110 174.808 174.900 0.030 0.000 1.349 162 G CA 0.129 45.267 45.100 0.062 0.000 1.038 162 G HN 0.098 nan 8.290 nan 0.000 0.518 166 L N 2.100 123.296 121.223 -0.045 0.000 2.043 166 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 166 L C 2.123 178.913 176.870 -0.134 0.000 1.075 166 L CA 2.831 57.625 54.840 -0.078 0.000 0.752 166 L CB -0.740 41.288 42.059 -0.052 0.000 0.891 166 L HN 0.620 nan 8.230 nan 0.000 0.432 167 N N -0.491 118.143 118.700 -0.111 0.000 2.205 167 N HA -0.272 4.468 4.740 -0.000 0.000 0.186 167 N C 1.665 177.106 175.510 -0.116 0.000 1.015 167 N CA 1.796 54.767 53.050 -0.131 0.000 0.862 167 N CB -0.451 37.971 38.487 -0.108 0.000 0.986 167 N HN 0.478 nan 8.380 nan 0.000 0.429 168 K N 0.499 120.848 120.400 -0.085 0.000 2.103 168 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 168 K C 2.117 178.678 176.600 -0.066 0.000 1.052 168 K CA 1.403 57.653 56.287 -0.061 0.000 0.945 168 K CB 0.015 32.489 32.500 -0.043 0.000 0.722 168 K HN 0.255 nan 8.250 nan 0.000 0.443 169 V N -2.153 117.706 119.914 -0.091 0.000 3.129 169 V HA -0.031 4.089 4.120 -0.000 0.000 0.259 169 V C 1.784 177.792 176.094 -0.144 0.000 1.116 169 V CA 0.735 62.981 62.300 -0.091 0.000 1.127 169 V CB -0.011 31.766 31.823 -0.077 0.000 0.742 169 V HN -0.076 nan 8.190 nan 0.000 0.474 170 V N 0.042 119.812 119.914 -0.241 0.000 2.992 170 V HA -0.076 4.044 4.120 -0.000 0.000 0.250 170 V C 2.541 178.586 176.094 -0.082 0.000 1.090 170 V CA 1.518 63.616 62.300 -0.338 0.000 1.101 170 V CB 0.159 31.671 31.823 -0.517 0.000 0.743 170 V HN 0.589 nan 8.190 nan 0.000 0.468 171 Q N 1.160 120.936 119.800 -0.039 0.000 2.096 171 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 171 Q C -0.207 175.876 176.000 0.140 0.000 0.993 171 Q CA 2.688 58.538 55.803 0.078 0.000 0.862 171 Q CB -1.504 27.257 28.738 0.039 0.000 0.915 171 Q HN 0.428 nan 8.270 nan 0.000 0.416 172 P HA -0.173 nan 4.420 nan 0.000 0.215 172 P C 0.778 178.124 177.300 0.077 0.000 1.157 172 P CA 2.278 65.414 63.100 0.061 0.000 0.874 172 P CB -0.387 31.331 31.700 0.030 0.000 0.790 173 A N -1.089 121.791 122.820 0.100 0.000 1.902 173 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 173 A C 2.127 179.803 177.584 0.153 0.000 1.181 173 A CA 1.509 53.624 52.037 0.130 0.000 0.623 173 A CB -1.882 17.239 19.000 0.203 0.000 0.818 173 A HN 0.156 nan 8.150 nan 0.000 0.443 174 F N 1.136 121.107 119.950 0.035 0.000 2.065 174 F HA -0.220 4.307 4.527 0.000 0.000 0.298 174 F C 2.124 177.952 175.800 0.046 0.000 1.112 174 F CA 2.316 60.337 58.000 0.035 0.000 1.212 174 F CB -0.300 38.701 39.000 0.002 0.000 0.975 174 F HN 0.151 nan 8.300 nan 0.000 0.476 175 K N 0.267 120.567 120.400 -0.166 0.000 2.097 175 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 175 K C 2.181 178.691 176.600 -0.150 0.000 1.049 175 K CA 1.743 57.876 56.287 -0.257 0.000 0.933 175 K CB -0.524 31.947 32.500 -0.047 0.000 0.717 175 K HN 0.371 nan 8.250 nan 0.000 0.442 176 L N 0.560 121.764 121.223 -0.031 0.000 2.083 176 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 176 L C 2.583 179.521 176.870 0.113 0.000 1.083 176 L CA 1.124 56.004 54.840 0.067 0.000 0.752 176 L CB -0.495 41.596 42.059 0.054 0.000 0.899 176 L HN 0.205 nan 8.230 nan 0.000 0.433 177 A N -0.239 122.601 122.820 0.033 0.000 1.872 177 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 177 A C 2.443 179.982 177.584 -0.075 0.000 1.187 177 A CA 1.325 53.385 52.037 0.039 0.000 0.614 177 A CB -0.458 18.577 19.000 0.059 0.000 0.826 177 A HN 0.302 nan 8.150 nan 0.000 0.442 178 R N -0.304 120.044 120.500 -0.253 0.000 2.062 178 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 178 R C 0.994 177.194 176.300 -0.167 0.000 1.136 178 R CA 1.916 57.842 56.100 -0.291 0.000 0.948 178 R CB -0.264 29.666 30.300 -0.616 0.000 0.845 178 R HN 0.427 nan 8.270 nan 0.000 0.430 179 D N -0.761 119.554 120.400 -0.143 0.000 2.305 179 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 179 D C 0.870 177.149 176.300 -0.035 0.000 0.974 179 D CA 1.101 55.057 54.000 -0.074 0.000 0.871 179 D CB 0.401 41.167 40.800 -0.056 0.000 0.947 179 D HN 0.504 nan 8.370 nan 0.000 0.516 180 G N 0.776 109.576 108.800 0.001 0.000 2.756 180 G HA2 0.018 3.978 3.960 -0.000 0.000 0.678 180 G HA3 0.018 3.978 3.960 -0.000 0.000 0.678 180 G C -0.600 174.375 174.900 0.125 0.000 1.349 180 G CA -0.447 44.654 45.100 0.000 0.000 0.847 180 G HN 0.283 nan 8.290 nan 0.000 0.548 181 F N -2.106 117.843 119.950 -0.002 0.000 2.686 181 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 181 F C -0.372 175.437 175.800 0.016 0.000 1.128 181 F CA -2.012 55.993 58.000 0.009 0.000 0.946 181 F CB 0.931 39.945 39.000 0.022 0.000 1.336 181 F HN 0.557 nan 8.300 nan 0.000 0.457 182 I N 3.206 123.883 120.570 0.179 0.000 2.471 182 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 182 I C 0.161 176.371 176.117 0.156 0.000 1.079 182 I CA -0.634 60.711 61.300 0.075 0.000 1.398 182 I CB 1.005 39.057 38.000 0.087 0.000 1.403 182 I HN 0.449 nan 8.210 nan 0.000 0.530 183 V N 8.063 127.987 119.914 0.017 0.000 2.479 183 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 183 V C 0.662 176.820 176.094 0.108 0.000 1.031 183 V CA -0.440 61.909 62.300 0.082 0.000 1.038 183 V CB 0.132 31.953 31.823 -0.002 0.000 0.981 183 V HN 0.902 nan 8.190 nan 0.000 0.478 184 N N 3.575 122.368 118.700 0.154 0.000 2.495 184 N HA 0.209 4.949 4.740 -0.000 0.000 0.294 184 N C 0.643 176.204 175.510 0.084 0.000 1.276 184 N CA -0.666 52.449 53.050 0.108 0.000 0.973 184 N CB 0.350 38.906 38.487 0.114 0.000 1.143 184 N HN 0.432 nan 8.380 nan 0.000 0.589 185 D N -0.624 119.817 120.400 0.068 0.000 2.097 185 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 185 D C 1.709 178.052 176.300 0.071 0.000 0.989 185 D CA 1.900 55.934 54.000 0.057 0.000 0.827 185 D CB -0.364 40.464 40.800 0.047 0.000 0.966 185 D HN 0.656 nan 8.370 nan 0.000 0.456 186 A N 1.335 124.208 122.820 0.088 0.000 1.865 186 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 186 A C 2.198 179.850 177.584 0.113 0.000 1.191 186 A CA 1.231 53.332 52.037 0.107 0.000 0.623 186 A CB -0.824 18.253 19.000 0.129 0.000 0.826 186 A HN 0.220 nan 8.150 nan 0.000 0.444 187 L N -0.447 120.855 121.223 0.131 0.000 2.056 187 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 187 L C 2.703 179.625 176.870 0.088 0.000 1.078 187 L CA 2.133 57.048 54.840 0.126 0.000 0.749 187 L CB -0.937 41.243 42.059 0.201 0.000 0.901 187 L HN 0.365 nan 8.230 nan 0.000 0.433 188 A N -0.593 122.269 122.820 0.070 0.000 1.883 188 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 188 A C 1.992 179.590 177.584 0.024 0.000 1.186 188 A CA 1.991 54.044 52.037 0.026 0.000 0.624 188 A CB -0.919 18.088 19.000 0.012 0.000 0.822 188 A HN 0.526 nan 8.150 nan 0.000 0.444 189 D N 0.198 120.625 120.400 0.045 0.000 2.117 189 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 189 D C 1.363 177.716 176.300 0.090 0.000 0.987 189 D CA 1.387 55.417 54.000 0.051 0.000 0.829 189 D CB -0.429 40.408 40.800 0.061 0.000 0.961 189 D HN 0.396 nan 8.370 nan 0.000 0.460 190 D N 0.156 120.631 120.400 0.125 0.000 2.144 190 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 190 D C 2.393 178.799 176.300 0.177 0.000 0.978 190 D CA 0.246 54.371 54.000 0.208 0.000 0.833 190 D CB -0.198 40.667 40.800 0.109 0.000 0.961 190 D HN 0.216 nan 8.370 nan 0.000 0.470 191 L N 0.675 121.957 121.223 0.099 0.000 2.042 191 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 191 L C 2.519 179.470 176.870 0.135 0.000 1.076 191 L CA 1.239 56.145 54.840 0.111 0.000 0.749 191 L CB -0.285 41.800 42.059 0.042 0.000 0.893 191 L HN -0.005 nan 8.230 nan 0.000 0.432 192 K N -0.600 119.825 120.400 0.041 0.000 2.031 192 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 192 K C 2.035 178.655 176.600 0.033 0.000 1.049 192 K CA 1.812 58.112 56.287 0.022 0.000 0.939 192 K CB -0.010 32.471 32.500 -0.033 0.000 0.717 192 K HN 0.179 nan 8.250 nan 0.000 0.438 193 T N -0.191 114.349 114.554 -0.024 0.000 2.701 193 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 193 T C 1.480 175.993 174.700 -0.311 0.000 1.040 193 T CA 1.530 63.502 62.100 -0.215 0.000 1.147 193 T CB -0.274 68.373 68.868 -0.367 0.000 0.865 193 T HN 0.290 nan 8.240 nan 0.000 0.426 194 Y N 0.323 120.641 120.300 0.031 0.000 2.522 194 Y HA 0.369 4.919 4.550 -0.000 0.000 0.277 194 Y C 2.716 178.633 175.900 0.029 0.000 1.104 194 Y CA -0.064 58.045 58.100 0.015 0.000 1.260 194 Y CB -0.660 37.791 38.460 -0.015 0.000 1.151 194 Y HN 0.224 nan 8.280 nan 0.000 0.539 195 G N -0.363 108.573 108.800 0.228 0.000 2.422 195 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 195 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 195 G C 1.749 176.773 174.900 0.206 0.000 1.146 195 G CA 1.312 46.539 45.100 0.212 0.000 0.769 195 G HN 0.326 nan 8.290 nan 0.000 0.547 196 S N 0.623 116.523 115.700 0.333 0.000 2.440 196 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 196 S C 2.028 176.638 174.600 0.017 0.000 1.010 196 S CA 1.275 59.629 58.200 0.257 0.000 0.972 196 S CB -0.152 63.219 63.200 0.285 0.000 0.774 196 S HN 0.635 nan 8.310 nan 0.000 0.501 197 E N 0.339 120.548 120.200 0.016 0.000 2.285 197 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 197 E C 1.735 178.301 176.600 -0.058 0.000 0.997 197 E CA 1.216 57.604 56.400 -0.020 0.000 0.845 197 E CB 0.133 29.839 29.700 0.009 0.000 0.782 197 E HN 0.615 nan 8.360 nan 0.000 0.491 198 V N -3.685 116.183 119.914 -0.076 0.000 3.245 198 V HA 0.087 4.207 4.120 -0.000 0.000 0.246 198 V C 1.817 177.842 176.094 -0.114 0.000 1.487 198 V CA -0.206 62.048 62.300 -0.076 0.000 1.154 198 V CB -0.353 31.476 31.823 0.011 0.000 0.971 198 V HN 0.048 nan 8.190 nan 0.000 0.443 199 L N 1.455 122.571 121.223 -0.179 0.000 1.994 199 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 199 L C 0.138 176.758 176.870 -0.416 0.000 1.071 199 L CA 2.263 56.977 54.840 -0.209 0.000 0.745 199 L CB -1.787 40.168 42.059 -0.174 0.000 0.892 199 L HN 0.337 nan 8.230 nan 0.000 0.431 200 P HA -0.127 nan 4.420 nan 0.000 0.228 200 P C 0.593 177.627 177.300 -0.442 0.000 1.151 200 P CA 1.317 63.904 63.100 -0.855 0.000 0.770 200 P CB -0.227 30.744 31.700 -1.215 0.000 0.786 201 N N -1.082 117.374 118.700 -0.407 0.000 2.135 201 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 201 N C 0.580 175.853 175.510 -0.394 0.000 1.027 201 N CA 0.452 53.253 53.050 -0.415 0.000 0.849 201 N CB -0.295 37.861 38.487 -0.551 0.000 1.002 201 N HN 0.299 nan 8.380 nan 0.000 0.425 202 H N 0.958 119.978 119.070 -0.083 0.000 2.690 202 H HA 0.056 4.612 4.556 -0.000 0.000 0.314 202 H C 0.661 175.970 175.328 -0.032 0.000 1.069 202 H CA 0.002 56.031 56.048 -0.031 0.000 1.436 202 H CB 1.806 31.563 29.762 -0.007 0.000 1.462 202 H HN 0.175 nan 8.280 nan 0.000 0.511 203 E N 2.991 123.239 120.200 0.080 0.000 2.070 203 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 203 E C 1.635 178.267 176.600 0.054 0.000 1.004 203 E CA 1.865 58.290 56.400 0.043 0.000 0.805 203 E CB 0.137 29.858 29.700 0.035 0.000 0.744 203 E HN 0.728 nan 8.360 nan 0.000 0.451 204 N N -0.510 118.233 118.700 0.073 0.000 2.188 204 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 204 N C 1.690 177.245 175.510 0.075 0.000 1.018 204 N CA 1.574 54.659 53.050 0.057 0.000 0.858 204 N CB -0.756 37.760 38.487 0.049 0.000 0.989 204 N HN -0.017 nan 8.380 nan 0.000 0.426 205 S N 0.616 116.395 115.700 0.131 0.000 2.368 205 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 205 S C 1.708 176.437 174.600 0.215 0.000 1.029 205 S CA 0.902 59.237 58.200 0.226 0.000 0.988 205 S CB -0.191 63.156 63.200 0.245 0.000 0.838 205 S HN 0.496 nan 8.310 nan 0.000 0.462 206 K N 1.471 121.927 120.400 0.092 0.000 2.097 206 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 206 K C 2.090 178.770 176.600 0.134 0.000 1.049 206 K CA 1.098 57.423 56.287 0.062 0.000 0.933 206 K CB -0.298 32.165 32.500 -0.061 0.000 0.717 206 K HN 0.304 nan 8.250 nan 0.000 0.442 207 A N 0.702 123.562 122.820 0.067 0.000 2.019 207 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 207 A C 1.900 179.472 177.584 -0.020 0.000 1.164 207 A CA 1.176 53.233 52.037 0.033 0.000 0.644 207 A CB -0.319 18.686 19.000 0.009 0.000 0.805 207 A HN 0.335 nan 8.150 nan 0.000 0.449 208 I N -2.896 117.618 120.570 -0.093 0.000 2.556 208 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 208 I C 1.553 177.430 176.117 -0.400 0.000 1.105 208 I CA 0.758 61.848 61.300 -0.350 0.000 1.436 208 I CB -0.049 37.542 38.000 -0.682 0.000 1.139 208 I HN 0.257 nan 8.210 nan 0.000 0.438 209 F N -0.804 119.259 119.950 0.188 0.000 2.746 209 F HA 0.137 4.664 4.527 -0.000 0.000 0.297 209 F C 0.936 176.978 175.800 0.404 0.000 1.113 209 F CA -0.164 57.998 58.000 0.270 0.000 1.367 209 F CB -0.022 39.180 39.000 0.337 0.000 1.111 209 F HN -0.006 nan 8.300 nan 0.000 0.590 210 W N 1.319 122.691 121.300 0.120 0.000 2.578 210 W HA 0.473 5.133 4.660 0.000 0.000 0.346 210 W C -0.301 176.232 176.519 0.022 0.000 1.075 210 W CA -0.999 56.389 57.345 0.072 0.000 1.233 210 W CB 1.664 31.163 29.460 0.065 0.000 1.358 210 W HN -0.412 nan 8.180 nan 0.000 0.574 211 K N 2.525 122.945 120.400 0.034 0.000 2.615 211 K HA 0.099 4.419 4.320 -0.000 0.000 0.249 211 K C -0.545 176.048 176.600 -0.011 0.000 0.977 211 K CA -0.214 56.077 56.287 0.006 0.000 0.833 211 K CB 1.014 33.484 32.500 -0.050 0.000 1.208 211 K HN 0.645 nan 8.250 nan 0.000 0.443 212 E N 2.428 122.650 120.200 0.037 0.000 2.389 212 E HA -0.258 4.091 4.350 -0.000 0.000 0.243 212 E C 0.476 177.109 176.600 0.054 0.000 1.154 212 E CA 0.726 57.145 56.400 0.032 0.000 0.723 212 E CB -1.449 28.250 29.700 -0.003 0.000 1.261 212 E HN 1.175 nan 8.360 nan 0.000 0.390 213 G N -0.780 108.108 108.800 0.146 0.000 2.184 213 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 213 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 213 G C 0.056 175.084 174.900 0.214 0.000 0.975 213 G CA 0.882 46.119 45.100 0.228 0.000 0.642 213 G HN 0.280 nan 8.290 nan 0.000 0.536 214 E N 0.460 120.598 120.200 -0.104 0.000 2.336 214 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 214 E C -2.605 173.286 176.600 -1.181 0.000 0.906 214 E CA -1.922 54.199 56.400 -0.465 0.000 0.781 214 E CB 2.421 31.970 29.700 -0.252 0.000 1.261 214 E HN 0.159 nan 8.360 nan 0.000 0.436 215 P HA 0.132 nan 4.420 nan 0.000 0.272 215 P C 0.178 177.087 177.300 -0.651 0.000 1.223 215 P CA -0.252 61.850 63.100 -1.662 0.000 0.784 215 P CB 0.784 31.602 31.700 -1.470 0.000 0.923 216 L N 2.072 123.076 121.223 -0.365 0.000 2.514 216 L HA 0.027 4.367 4.340 -0.000 0.000 0.280 216 L C 1.351 178.125 176.870 -0.160 0.000 1.223 216 L CA 0.543 55.274 54.840 -0.182 0.000 0.864 216 L CB -0.221 41.792 42.059 -0.076 0.000 1.118 216 L HN 0.295 nan 8.230 nan 0.000 0.494 217 K N 2.702 123.029 120.400 -0.122 0.000 2.211 217 K HA 0.319 4.639 4.320 -0.000 0.000 0.237 217 K C -0.532 176.038 176.600 -0.050 0.000 1.002 217 K CA -1.065 55.169 56.287 -0.088 0.000 0.885 217 K CB 1.077 33.526 32.500 -0.086 0.000 1.136 217 K HN 0.343 nan 8.250 nan 0.000 0.448 218 K N 0.160 120.544 120.400 -0.027 0.000 2.484 218 K HA 0.035 4.354 4.320 -0.000 0.000 0.280 218 K C 0.706 177.299 176.600 -0.012 0.000 1.013 218 K CA 1.472 57.757 56.287 -0.004 0.000 1.029 218 K CB -0.157 32.346 32.500 0.006 0.000 0.902 218 K HN 0.764 nan 8.250 nan 0.000 0.481 219 G N 3.192 111.990 108.800 -0.004 0.000 2.279 219 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 219 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 219 G C -0.209 174.674 174.900 -0.028 0.000 1.015 219 G CA 0.114 45.208 45.100 -0.010 0.000 0.621 219 G HN 0.706 nan 8.290 nan 0.000 0.506 220 D N 1.180 121.552 120.400 -0.047 0.000 2.361 220 D HA 0.519 5.159 4.640 -0.000 0.000 0.239 220 D C 0.467 176.707 176.300 -0.100 0.000 1.200 220 D CA 0.774 54.732 54.000 -0.070 0.000 0.915 220 D CB 0.677 41.428 40.800 -0.083 0.000 1.170 220 D HN 0.125 nan 8.370 nan 0.000 0.444 221 T N 1.150 115.631 114.554 -0.122 0.000 2.794 221 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 221 T C -0.395 174.154 174.700 -0.251 0.000 0.987 221 T CA -0.598 61.394 62.100 -0.179 0.000 0.993 221 T CB 0.816 69.611 68.868 -0.121 0.000 0.939 221 T HN 0.093 nan 8.240 nan 0.000 0.449 222 L N 5.901 126.851 121.223 -0.455 0.000 2.262 222 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 222 L C -0.901 175.737 176.870 -0.387 0.000 1.035 222 L CA -0.371 54.196 54.840 -0.455 0.000 0.820 222 L CB 0.542 42.225 42.059 -0.626 0.000 1.204 222 L HN 0.396 nan 8.230 nan 0.000 0.424 223 V N 5.457 125.237 119.914 -0.224 0.000 2.483 223 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 223 V C -0.139 175.877 176.094 -0.130 0.000 1.035 223 V CA -0.470 61.744 62.300 -0.143 0.000 0.896 223 V CB 1.593 33.350 31.823 -0.110 0.000 0.986 223 V HN 0.748 nan 8.190 nan 0.000 0.447 224 Q N 2.921 122.677 119.800 -0.075 0.000 2.907 224 Q HA 0.446 4.785 4.340 -0.000 0.000 0.262 224 Q C 0.937 176.919 176.000 -0.031 0.000 0.997 224 Q CA -0.236 55.528 55.803 -0.065 0.000 0.797 224 Q CB 1.490 30.226 28.738 -0.003 0.000 1.228 224 Q HN 0.922 nan 8.270 nan 0.000 0.466 225 A N 1.627 124.422 122.820 -0.043 0.000 1.883 225 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 225 A C 1.632 179.226 177.584 0.016 0.000 1.186 225 A CA 1.774 53.800 52.037 -0.018 0.000 0.624 225 A CB -0.144 18.842 19.000 -0.022 0.000 0.822 225 A HN 0.473 nan 8.150 nan 0.000 0.444 226 N N -0.326 118.379 118.700 0.008 0.000 2.120 226 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 226 N C 1.540 177.087 175.510 0.060 0.000 1.024 226 N CA 1.425 54.492 53.050 0.029 0.000 0.852 226 N CB -0.594 37.900 38.487 0.012 0.000 1.003 226 N HN 0.409 nan 8.380 nan 0.000 0.424 227 L N 0.941 122.203 121.223 0.065 0.000 2.083 227 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 227 L C 1.991 178.951 176.870 0.150 0.000 1.083 227 L CA 1.407 56.314 54.840 0.111 0.000 0.752 227 L CB -0.909 41.223 42.059 0.121 0.000 0.899 227 L HN 0.139 nan 8.230 nan 0.000 0.433 228 A N -0.578 122.320 122.820 0.129 0.000 1.908 228 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 228 A C 2.436 180.215 177.584 0.326 0.000 1.181 228 A CA 1.931 54.087 52.037 0.198 0.000 0.627 228 A CB -0.671 18.340 19.000 0.018 0.000 0.818 228 A HN 0.417 nan 8.150 nan 0.000 0.445 229 K N 0.167 120.689 120.400 0.203 0.000 2.057 229 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 229 K C 2.207 178.883 176.600 0.128 0.000 1.049 229 K CA 1.731 58.116 56.287 0.164 0.000 0.931 229 K CB -0.373 32.186 32.500 0.098 0.000 0.714 229 K HN 0.435 nan 8.250 nan 0.000 0.440 230 S N 1.527 117.302 115.700 0.126 0.000 2.368 230 S HA -0.089 4.380 4.470 -0.000 0.000 0.225 230 S C 2.052 176.737 174.600 0.140 0.000 1.030 230 S CA 1.152 59.422 58.200 0.118 0.000 0.999 230 S CB -0.196 63.081 63.200 0.127 0.000 0.844 230 S HN 0.258 nan 8.310 nan 0.000 0.459 231 L N 1.144 122.479 121.223 0.187 0.000 2.046 231 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 231 L C 1.670 178.561 176.870 0.034 0.000 1.077 231 L CA 0.877 55.822 54.840 0.174 0.000 0.747 231 L CB -0.445 41.780 42.059 0.276 0.000 0.896 231 L HN 0.393 nan 8.230 nan 0.000 0.432 235 A N 1.062 123.824 122.820 -0.096 0.000 1.933 235 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 235 A C 1.919 179.441 177.584 -0.104 0.000 1.175 235 A CA 2.114 54.066 52.037 -0.141 0.000 0.628 235 A CB -0.390 18.479 19.000 -0.218 0.000 0.814 235 A HN 0.535 nan 8.150 nan 0.000 0.444 236 E N -0.483 119.660 120.200 -0.095 0.000 2.086 236 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 236 E C 0.957 177.538 176.600 -0.033 0.000 0.975 236 E CA 0.892 57.251 56.400 -0.070 0.000 0.813 236 E CB -0.065 29.590 29.700 -0.075 0.000 0.768 236 E HN 0.528 nan 8.360 nan 0.000 0.457 237 N N -0.112 118.580 118.700 -0.013 0.000 2.254 237 N HA 0.104 4.844 4.740 -0.000 0.000 0.190 237 N C 0.572 176.102 175.510 0.033 0.000 1.107 237 N CA 0.850 53.907 53.050 0.011 0.000 0.869 237 N CB 1.497 39.997 38.487 0.021 0.000 0.983 237 N HN 0.150 nan 8.380 nan 0.000 0.487 238 G N 1.735 110.555 108.800 0.033 0.000 2.728 238 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.294 238 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.294 238 G C -2.000 172.970 174.900 0.117 0.000 1.342 238 G CA -0.254 44.882 45.100 0.061 0.000 0.866 238 G HN 0.011 nan 8.290 nan 0.000 0.534 239 P HA -0.036 nan 4.420 nan 0.000 0.221 239 P C 0.907 178.405 177.300 0.329 0.000 1.145 239 P CA 1.713 64.969 63.100 0.260 0.000 0.795 239 P CB -0.027 31.831 31.700 0.264 0.000 0.775 240 D N 0.211 120.748 120.400 0.228 0.000 2.221 240 D HA -0.171 4.469 4.640 -0.000 0.000 0.204 240 D C 1.949 178.352 176.300 0.173 0.000 0.982 240 D CA 1.022 55.149 54.000 0.212 0.000 0.857 240 D CB -0.460 40.417 40.800 0.129 0.000 0.934 240 D HN 0.240 nan 8.370 nan 0.000 0.475 241 E N -0.145 120.140 120.200 0.142 0.000 2.085 241 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 241 E C 1.801 178.440 176.600 0.065 0.000 0.994 241 E CA 0.919 57.373 56.400 0.090 0.000 0.801 241 E CB -0.532 29.219 29.700 0.085 0.000 0.743 241 E HN 0.357 nan 8.360 nan 0.000 0.453 242 F N -0.930 118.979 119.950 -0.068 0.000 2.163 242 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 242 F C 1.332 176.899 175.800 -0.389 0.000 1.094 242 F CA 1.219 59.057 58.000 -0.271 0.000 1.290 242 F CB -0.038 38.692 39.000 -0.450 0.000 1.017 242 F HN 0.063 nan 8.300 nan 0.000 0.483 243 Y N -0.384 120.068 120.300 0.252 0.000 2.500 243 Y HA 0.171 4.721 4.550 -0.000 0.000 0.270 243 Y C 1.645 177.588 175.900 0.071 0.000 1.134 243 Y CA 0.504 58.708 58.100 0.173 0.000 1.293 243 Y CB 0.032 38.636 38.460 0.239 0.000 1.063 243 Y HN -0.028 nan 8.280 nan 0.000 0.534 244 K N -1.680 118.810 120.400 0.151 0.000 2.574 244 K HA 0.248 4.568 4.320 -0.000 0.000 0.215 244 K C 1.267 177.888 176.600 0.035 0.000 1.485 244 K CA 0.380 56.722 56.287 0.093 0.000 1.006 244 K CB 0.750 33.315 32.500 0.108 0.000 1.254 244 K HN 0.148 nan 8.250 nan 0.000 0.580 245 G N 0.482 109.293 108.800 0.018 0.000 2.582 245 G HA2 0.020 3.980 3.960 -0.000 0.000 0.232 245 G HA3 0.020 3.980 3.960 -0.000 0.000 0.232 245 G C 0.861 175.738 174.900 -0.039 0.000 1.458 245 G CA -0.018 45.081 45.100 -0.003 0.000 1.062 245 G HN -0.090 nan 8.290 nan 0.000 0.566 246 T N 0.411 114.945 114.554 -0.034 0.000 2.699 246 T HA -0.156 4.193 4.350 -0.000 0.000 0.268 246 T C 2.416 177.063 174.700 -0.088 0.000 1.036 246 T CA 1.488 63.561 62.100 -0.045 0.000 1.147 246 T CB -0.315 68.537 68.868 -0.025 0.000 0.862 246 T HN 0.314 nan 8.240 nan 0.000 0.446 247 I N 1.260 121.757 120.570 -0.122 0.000 2.208 247 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 247 I C 2.938 178.853 176.117 -0.337 0.000 1.097 247 I CA 1.212 62.375 61.300 -0.229 0.000 1.363 247 I CB -0.555 37.268 38.000 -0.295 0.000 1.051 247 I HN 0.208 nan 8.210 nan 0.000 0.413 248 A N 0.418 123.046 122.820 -0.320 0.000 1.908 248 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 248 A C 2.219 179.704 177.584 -0.165 0.000 1.181 248 A CA 2.170 54.036 52.037 -0.284 0.000 0.627 248 A CB -0.569 18.340 19.000 -0.152 0.000 0.818 248 A HN 0.416 nan 8.150 nan 0.000 0.445 249 E N 0.044 120.178 120.200 -0.110 0.000 2.106 249 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 249 E C 2.131 178.686 176.600 -0.074 0.000 0.984 249 E CA 1.616 57.974 56.400 -0.070 0.000 0.806 249 E CB -0.309 29.363 29.700 -0.046 0.000 0.750 249 E HN 0.730 nan 8.360 nan 0.000 0.458 250 Q N -0.333 119.411 119.800 -0.094 0.000 2.167 250 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 250 Q C 2.235 178.185 176.000 -0.084 0.000 0.970 250 Q CA 1.355 57.111 55.803 -0.078 0.000 0.855 250 Q CB -0.058 28.633 28.738 -0.079 0.000 0.911 250 Q HN 0.400 nan 8.270 nan 0.000 0.438 251 I N 0.389 120.879 120.570 -0.134 0.000 2.233 251 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 251 I C 2.403 178.484 176.117 -0.060 0.000 1.093 251 I CA 0.837 62.067 61.300 -0.117 0.000 1.380 251 I CB -0.365 37.513 38.000 -0.204 0.000 1.067 251 I HN 0.141 nan 8.210 nan 0.000 0.413 252 A N 0.093 122.876 122.820 -0.061 0.000 1.933 252 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 252 A C 2.309 179.880 177.584 -0.021 0.000 1.175 252 A CA 1.894 53.914 52.037 -0.029 0.000 0.628 252 A CB -0.703 18.282 19.000 -0.025 0.000 0.814 252 A HN 0.532 nan 8.150 nan 0.000 0.444 253 Q N -0.077 119.706 119.800 -0.028 0.000 2.046 253 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 253 Q C 1.204 177.192 176.000 -0.020 0.000 0.975 253 Q CA 1.279 57.068 55.803 -0.024 0.000 0.836 253 Q CB -0.144 28.579 28.738 -0.025 0.000 0.896 253 Q HN 0.659 nan 8.270 nan 0.000 0.428 257 K N 0.677 121.033 120.400 -0.075 0.000 2.148 257 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 257 K C -0.003 176.512 176.600 -0.143 0.000 1.050 257 K CA 1.784 58.019 56.287 -0.085 0.000 0.942 257 K CB 0.085 32.546 32.500 -0.066 0.000 0.724 257 K HN 0.226 nan 8.250 nan 0.000 0.446 258 N N -0.637 117.907 118.700 -0.260 0.000 2.401 258 N HA 0.178 4.918 4.740 -0.000 0.000 0.264 258 N C -0.513 174.797 175.510 -0.332 0.000 1.238 258 N CA 0.336 53.135 53.050 -0.417 0.000 0.889 258 N CB 1.649 39.559 38.487 -0.961 0.000 1.196 258 N HN 0.277 nan 8.380 nan 0.000 0.511 259 G N -0.157 108.548 108.800 -0.157 0.000 2.221 259 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 259 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 259 G C 0.435 175.325 174.900 -0.016 0.000 1.041 259 G CA 0.097 45.156 45.100 -0.069 0.000 0.807 259 G HN 0.547 nan 8.290 nan 0.000 0.502 260 G N -1.713 107.081 108.800 -0.009 0.000 2.522 260 G HA2 0.652 4.612 3.960 -0.000 0.000 0.304 260 G HA3 0.652 4.612 3.960 -0.000 0.000 0.304 260 G C 0.948 175.872 174.900 0.040 0.000 1.210 260 G CA -0.568 44.578 45.100 0.077 0.000 0.960 260 G HN 0.449 nan 8.290 nan 0.000 0.497 261 L N -0.324 120.928 121.223 0.048 0.000 2.537 261 L HA 0.314 4.654 4.340 -0.000 0.000 0.224 261 L C 0.791 177.682 176.870 0.035 0.000 1.065 261 L CA -0.061 54.796 54.840 0.029 0.000 0.860 261 L CB -0.033 42.037 42.059 0.018 0.000 1.086 261 L HN 0.314 nan 8.230 nan 0.000 0.482 262 I N 1.819 122.417 120.570 0.046 0.000 2.742 262 I HA -0.050 4.120 4.170 -0.000 0.000 0.287 262 I C 0.816 176.953 176.117 0.034 0.000 1.186 262 I CA 0.449 61.778 61.300 0.048 0.000 1.417 262 I CB 0.331 38.359 38.000 0.047 0.000 1.377 262 I HN 0.233 nan 8.210 nan 0.000 0.556 263 T N 2.896 117.474 114.554 0.040 0.000 2.927 263 T HA 0.379 4.729 4.350 -0.000 0.000 0.286 263 T C 0.959 175.681 174.700 0.037 0.000 1.040 263 T CA -1.018 61.100 62.100 0.030 0.000 1.010 263 T CB 1.947 70.834 68.868 0.031 0.000 1.177 263 T HN 0.360 nan 8.240 nan 0.000 0.546 264 K N 0.396 120.812 120.400 0.027 0.000 2.097 264 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 264 K C 2.010 178.648 176.600 0.064 0.000 1.049 264 K CA 1.369 57.676 56.287 0.034 0.000 0.933 264 K CB -0.366 32.147 32.500 0.022 0.000 0.717 264 K HN 0.826 nan 8.250 nan 0.000 0.442 265 E N 0.938 121.172 120.200 0.057 0.000 2.077 265 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 265 E C 1.266 177.921 176.600 0.092 0.000 0.989 265 E CA 1.133 57.572 56.400 0.065 0.000 0.800 265 E CB 0.187 29.917 29.700 0.050 0.000 0.746 265 E HN 0.203 nan 8.360 nan 0.000 0.452 266 D N 0.428 120.887 120.400 0.099 0.000 2.117 266 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 266 D C 2.148 178.571 176.300 0.204 0.000 0.987 266 D CA 0.844 54.925 54.000 0.135 0.000 0.829 266 D CB -0.168 40.706 40.800 0.123 0.000 0.961 266 D HN 0.254 nan 8.370 nan 0.000 0.460 267 L N 0.753 122.099 121.223 0.206 0.000 2.093 267 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 267 L C 2.513 179.600 176.870 0.362 0.000 1.085 267 L CA 1.083 56.125 54.840 0.336 0.000 0.755 267 L CB -0.319 41.866 42.059 0.210 0.000 0.904 267 L HN -0.041 nan 8.230 nan 0.000 0.435 268 A N -0.378 122.572 122.820 0.215 0.000 2.066 268 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 268 A C 2.318 179.969 177.584 0.111 0.000 1.157 268 A CA 1.377 53.511 52.037 0.162 0.000 0.670 268 A CB -0.446 18.618 19.000 0.108 0.000 0.804 268 A HN 0.374 nan 8.150 nan 0.000 0.453 269 A N -2.054 120.836 122.820 0.116 0.000 2.238 269 A HA 0.312 4.632 4.320 -0.000 0.000 0.210 269 A C 0.720 178.321 177.584 0.028 0.000 1.179 269 A CA -0.278 51.796 52.037 0.063 0.000 0.827 269 A CB -0.421 18.618 19.000 0.066 0.000 0.856 269 A HN 0.501 nan 8.150 nan 0.000 0.488 270 Y N 1.958 122.262 120.300 0.007 0.000 2.480 270 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 270 Y C 0.388 176.197 175.900 -0.153 0.000 1.220 270 Y CA 0.520 58.595 58.100 -0.042 0.000 1.430 270 Y CB 0.492 38.947 38.460 -0.010 0.000 1.311 270 Y HN 0.360 nan 8.280 nan 0.000 0.575 271 K N 3.999 123.673 120.400 -1.209 0.000 2.543 271 K HA 0.809 5.128 4.320 -0.000 0.000 0.255 271 K C -1.934 174.275 176.600 -0.651 0.000 0.934 271 K CA -0.914 54.985 56.287 -0.648 0.000 0.810 271 K CB 1.313 33.619 32.500 -0.324 0.000 1.315 271 K HN 0.659 nan 8.250 nan 0.000 0.433 272 A N 2.207 124.930 122.820 -0.162 0.000 2.340 272 A HA 0.590 4.910 4.320 -0.000 0.000 0.268 272 A C -0.523 177.067 177.584 0.010 0.000 1.100 272 A CA -0.626 51.448 52.037 0.062 0.000 0.803 272 A CB 0.796 19.900 19.000 0.173 0.000 1.043 272 A HN 0.452 nan 8.150 nan 0.000 0.488 273 V N 2.037 121.992 119.914 0.068 0.000 2.531 273 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 273 V C -0.016 176.135 176.094 0.095 0.000 1.034 273 V CA -0.601 61.729 62.300 0.050 0.000 0.865 273 V CB 1.493 33.331 31.823 0.025 0.000 0.995 273 V HN 1.037 nan 8.190 nan 0.000 0.424 274 E N 4.919 125.168 120.200 0.082 0.000 2.259 274 E HA 0.504 4.853 4.350 -0.000 0.000 0.281 274 E C -0.370 176.262 176.600 0.053 0.000 1.037 274 E CA -0.373 56.085 56.400 0.096 0.000 0.854 274 E CB 0.776 30.544 29.700 0.113 0.000 1.051 274 E HN 0.591 nan 8.360 nan 0.000 0.409 275 R N 2.155 122.677 120.500 0.037 0.000 2.888 275 R HA 0.378 4.718 4.340 -0.000 0.000 0.264 275 R C -0.830 175.444 176.300 -0.043 0.000 1.045 275 R CA -0.956 55.135 56.100 -0.015 0.000 0.962 275 R CB 1.867 32.145 30.300 -0.038 0.000 1.210 275 R HN 0.417 nan 8.270 nan 0.000 0.479 276 T N 3.604 118.103 114.554 -0.092 0.000 2.814 276 T HA 0.195 4.545 4.350 -0.000 0.000 0.297 276 T C -2.261 172.350 174.700 -0.148 0.000 0.956 276 T CA -1.092 60.944 62.100 -0.108 0.000 1.123 276 T CB 0.849 69.632 68.868 -0.142 0.000 0.902 276 T HN 0.219 nan 8.240 nan 0.000 0.528 277 P HA 0.154 nan 4.420 nan 0.000 0.269 277 P C -0.145 177.093 177.300 -0.104 0.000 1.215 277 P CA -0.570 62.498 63.100 -0.053 0.000 0.780 277 P CB 0.409 32.155 31.700 0.077 0.000 0.898 278 I N 1.473 121.961 120.570 -0.136 0.000 2.529 278 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 278 I C 0.714 176.763 176.117 -0.113 0.000 1.082 278 I CA 0.444 61.644 61.300 -0.167 0.000 1.406 278 I CB 0.215 38.121 38.000 -0.156 0.000 1.405 278 I HN 0.398 nan 8.210 nan 0.000 0.548 279 S N 4.048 119.667 115.700 -0.136 0.000 2.547 279 S HA 0.902 5.371 4.470 -0.000 0.000 0.281 279 S C -0.449 174.043 174.600 -0.180 0.000 1.118 279 S CA -0.702 57.322 58.200 -0.294 0.000 0.947 279 S CB 2.162 65.136 63.200 -0.376 0.000 1.053 279 S HN 0.899 nan 8.310 nan 0.000 0.482 280 G N 0.551 109.227 108.800 -0.207 0.000 2.619 280 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 280 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 280 G C -2.046 172.821 174.900 -0.054 0.000 1.334 280 G CA -0.593 44.460 45.100 -0.078 0.000 0.934 280 G HN 0.707 nan 8.290 nan 0.000 0.476 281 D N -0.367 120.046 120.400 0.022 0.000 2.308 281 D HA 0.390 5.030 4.640 -0.000 0.000 0.242 281 D C -1.643 174.757 176.300 0.165 0.000 1.059 281 D CA -0.386 53.655 54.000 0.068 0.000 0.830 281 D CB 1.936 42.759 40.800 0.039 0.000 1.161 281 D HN 0.284 nan 8.370 nan 0.000 0.494 282 Y N 4.177 124.514 120.300 0.062 0.000 2.363 282 Y HA 0.241 4.791 4.550 -0.000 0.000 0.325 282 Y C 0.281 176.273 175.900 0.153 0.000 0.984 282 Y CA -0.675 57.469 58.100 0.074 0.000 1.248 282 Y CB 0.603 39.086 38.460 0.037 0.000 1.116 282 Y HN 0.506 nan 8.280 nan 0.000 0.470 283 R N 4.150 124.508 120.500 -0.237 0.000 3.416 283 R HA -0.261 4.079 4.340 -0.000 0.000 0.263 283 R C 1.016 177.348 176.300 0.053 0.000 1.053 283 R CA 1.097 57.104 56.100 -0.155 0.000 0.705 283 R CB -1.896 28.229 30.300 -0.291 0.000 1.124 283 R HN 1.308 nan 8.270 nan 0.000 0.444 284 G N -1.872 106.950 108.800 0.037 0.000 2.241 284 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.244 284 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.244 284 G C 0.020 174.893 174.900 -0.046 0.000 0.998 284 G CA 0.331 45.414 45.100 -0.028 0.000 0.621 284 G HN 0.391 nan 8.290 nan 0.000 0.519 285 Y N 0.726 121.049 120.300 0.038 0.000 2.320 285 Y HA 0.635 5.185 4.550 -0.000 0.000 0.324 285 Y C 0.685 176.617 175.900 0.055 0.000 1.190 285 Y CA -0.536 57.605 58.100 0.069 0.000 1.215 285 Y CB 1.186 39.711 38.460 0.109 0.000 1.221 285 Y HN 0.099 nan 8.280 nan 0.000 0.486 286 Q N 1.618 121.532 119.800 0.190 0.000 2.325 286 Q HA 0.472 4.812 4.340 -0.000 0.000 0.262 286 Q C -1.249 174.742 176.000 -0.015 0.000 0.968 286 Q CA -0.512 55.303 55.803 0.020 0.000 0.877 286 Q CB 1.689 30.435 28.738 0.012 0.000 1.253 286 Q HN 0.407 nan 8.270 nan 0.000 0.448 287 V N 4.202 124.031 119.914 -0.140 0.000 2.350 287 V HA 0.367 4.487 4.120 -0.000 0.000 0.276 287 V C -0.975 174.965 176.094 -0.257 0.000 1.028 287 V CA -0.702 61.542 62.300 -0.093 0.000 0.860 287 V CB 0.119 31.910 31.823 -0.054 0.000 0.990 287 V HN 0.646 nan 8.190 nan 0.000 0.453 288 Y N 2.878 123.181 120.300 0.005 0.000 2.341 288 Y HA 0.704 5.254 4.550 -0.000 0.000 0.337 288 Y C 0.562 176.436 175.900 -0.043 0.000 1.014 288 Y CA -0.016 58.070 58.100 -0.022 0.000 1.111 288 Y CB 2.168 40.615 38.460 -0.021 0.000 1.194 288 Y HN 0.637 nan 8.280 nan 0.000 0.462 292 P HA 0.084 nan 4.420 nan 0.000 0.266 292 P C -1.671 175.587 177.300 -0.070 0.000 1.193 292 P CA -0.524 62.514 63.100 -0.103 0.000 0.770 292 P CB -0.146 31.535 31.700 -0.031 0.000 0.836 293 P HA -0.082 nan 4.420 nan 0.000 0.242 293 P C 0.153 177.475 177.300 0.037 0.000 1.198 293 P CA 0.948 64.100 63.100 0.087 0.000 0.756 293 P CB 0.304 32.127 31.700 0.205 0.000 0.911 294 S N 0.042 115.617 115.700 -0.209 0.000 2.565 294 S HA 0.359 4.829 4.470 -0.000 0.000 0.290 294 S C 1.253 175.754 174.600 -0.164 0.000 1.150 294 S CA -0.289 57.756 58.200 -0.259 0.000 1.058 294 S CB 0.978 63.761 63.200 -0.696 0.000 1.032 294 S HN 0.103 nan 8.310 nan 0.000 0.510 295 S N 2.787 118.440 115.700 -0.078 0.000 2.524 295 S HA 0.206 4.676 4.470 -0.000 0.000 0.215 295 S C 1.775 176.313 174.600 -0.103 0.000 0.986 295 S CA 0.306 58.465 58.200 -0.068 0.000 0.911 295 S CB -0.307 62.962 63.200 0.115 0.000 0.805 295 S HN 0.827 nan 8.310 nan 0.000 0.501 296 G N 2.361 111.104 108.800 -0.095 0.000 2.480 296 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 296 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 296 G C 1.434 176.266 174.900 -0.113 0.000 1.200 296 G CA 0.739 45.791 45.100 -0.080 0.000 0.782 296 G HN 0.618 nan 8.290 nan 0.000 0.554 297 G N 0.899 109.604 108.800 -0.159 0.000 2.476 297 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 297 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 297 G C 1.820 176.634 174.900 -0.144 0.000 1.164 297 G CA 0.948 45.962 45.100 -0.143 0.000 0.768 297 G HN 0.445 nan 8.290 nan 0.000 0.560 298 I N 0.024 120.470 120.570 -0.206 0.000 2.179 298 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 298 I C 2.589 178.566 176.117 -0.232 0.000 1.088 298 I CA 1.161 62.322 61.300 -0.232 0.000 1.357 298 I CB -0.294 37.504 38.000 -0.337 0.000 1.051 298 I HN 0.187 nan 8.210 nan 0.000 0.409 299 H N 0.191 119.219 119.070 -0.069 0.000 2.462 299 H HA 0.016 4.572 4.556 -0.000 0.000 0.292 299 H C 2.361 177.628 175.328 -0.101 0.000 1.049 299 H CA 1.126 57.112 56.048 -0.103 0.000 1.334 299 H CB -0.111 29.524 29.762 -0.211 0.000 1.404 299 H HN 0.368 nan 8.280 nan 0.000 0.544 300 I N -0.018 120.545 120.570 -0.011 0.000 2.202 300 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 300 I C 2.373 178.450 176.117 -0.066 0.000 1.091 300 I CA 0.699 61.970 61.300 -0.048 0.000 1.368 300 I CB -0.110 37.852 38.000 -0.064 0.000 1.058 300 I HN -0.001 nan 8.210 nan 0.000 0.410 301 V N 0.562 120.442 119.914 -0.058 0.000 2.358 301 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 301 V C 2.458 178.545 176.094 -0.013 0.000 1.047 301 V CA 2.044 64.318 62.300 -0.044 0.000 1.035 301 V CB -0.724 31.079 31.823 -0.034 0.000 0.658 301 V HN 0.530 nan 8.190 nan 0.000 0.452 302 Q N -0.087 119.718 119.800 0.009 0.000 2.050 302 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 302 Q C 2.227 178.232 176.000 0.009 0.000 0.980 302 Q CA 2.200 58.023 55.803 0.033 0.000 0.840 302 Q CB -0.195 28.604 28.738 0.102 0.000 0.898 302 Q HN 0.639 nan 8.270 nan 0.000 0.424 303 I N 0.572 121.144 120.570 0.003 0.000 2.315 303 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 303 I C 2.250 178.349 176.117 -0.029 0.000 1.117 303 I CA 0.756 62.049 61.300 -0.011 0.000 1.404 303 I CB -0.170 37.818 38.000 -0.021 0.000 1.071 303 I HN 0.276 nan 8.210 nan 0.000 0.419 304 L N 0.443 121.612 121.223 -0.089 0.000 2.083 304 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 304 L C 2.305 179.244 176.870 0.114 0.000 1.083 304 L CA 1.153 55.886 54.840 -0.179 0.000 0.752 304 L CB -0.724 41.099 42.059 -0.394 0.000 0.899 304 L HN 0.323 nan 8.230 nan 0.000 0.433 305 N N 0.425 119.178 118.700 0.088 0.000 2.104 305 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 305 N C 1.859 177.431 175.510 0.103 0.000 1.024 305 N CA 1.429 54.543 53.050 0.107 0.000 0.853 305 N CB -0.252 38.257 38.487 0.036 0.000 1.008 305 N HN 0.323 nan 8.380 nan 0.000 0.424 306 I N 0.898 121.509 120.570 0.069 0.000 2.179 306 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 306 I C 2.009 178.290 176.117 0.273 0.000 1.088 306 I CA 0.864 62.224 61.300 0.101 0.000 1.357 306 I CB -0.293 37.732 38.000 0.042 0.000 1.051 306 I HN 0.060 nan 8.210 nan 0.000 0.409 307 L N 0.346 121.720 121.223 0.252 0.000 2.131 307 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 307 L C 2.503 179.652 176.870 0.466 0.000 1.092 307 L CA 1.235 56.289 54.840 0.357 0.000 0.759 307 L CB -0.687 41.507 42.059 0.224 0.000 0.903 307 L HN 0.342 nan 8.230 nan 0.000 0.435 308 E N 0.604 121.051 120.200 0.412 0.000 2.267 308 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 308 E C 1.554 178.206 176.600 0.087 0.000 0.998 308 E CA 0.857 57.372 56.400 0.192 0.000 0.830 308 E CB 0.110 29.876 29.700 0.110 0.000 0.751 308 E HN 0.506 nan 8.360 nan 0.000 0.491 309 N N -0.356 118.401 118.700 0.096 0.000 2.515 309 N HA -0.026 4.713 4.740 -0.000 0.000 0.185 309 N C -0.601 174.699 175.510 -0.349 0.000 1.109 309 N CA 0.601 53.551 53.050 -0.167 0.000 0.903 309 N CB 0.234 38.532 38.487 -0.316 0.000 0.969 309 N HN 0.030 nan 8.380 nan 0.000 0.450 310 F N 0.042 120.034 119.950 0.069 0.000 2.538 310 F HA 0.307 4.834 4.527 0.000 0.000 0.325 310 F C 0.765 176.605 175.800 0.067 0.000 1.066 310 F CA -1.333 56.735 58.000 0.114 0.000 0.946 310 F CB 1.007 40.138 39.000 0.218 0.000 1.199 310 F HN -0.267 nan 8.300 nan 0.000 0.473 314 K N 0.420 120.758 120.400 -0.102 0.000 2.097 314 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 314 K C 1.622 178.157 176.600 -0.110 0.000 1.049 314 K CA 1.822 58.012 56.287 -0.161 0.000 0.933 314 K CB -0.160 32.157 32.500 -0.305 0.000 0.717 314 K HN 0.232 nan 8.250 nan 0.000 0.442 315 Y N 0.120 120.445 120.300 0.041 0.000 2.163 315 Y HA -0.022 4.527 4.550 -0.000 0.000 0.288 315 Y C 1.333 177.249 175.900 0.026 0.000 1.136 315 Y CA 0.435 58.551 58.100 0.026 0.000 1.147 315 Y CB -0.093 38.374 38.460 0.012 0.000 0.987 315 Y HN 0.350 nan 8.280 nan 0.000 0.509 316 G N 0.301 109.217 108.800 0.193 0.000 2.716 316 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.686 316 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.686 316 G C -0.686 174.302 174.900 0.146 0.000 1.337 316 G CA -0.600 44.593 45.100 0.155 0.000 0.829 316 G HN 0.253 nan 8.290 nan 0.000 0.599 317 F N 1.855 121.833 119.950 0.047 0.000 2.602 317 F HA 0.383 4.910 4.527 -0.000 0.000 0.367 317 F C 1.707 177.520 175.800 0.023 0.000 1.126 317 F CA 1.993 60.010 58.000 0.027 0.000 1.321 317 F CB 0.688 39.698 39.000 0.016 0.000 1.094 317 F HN 2.231 nan 8.300 nan 0.000 0.594 318 G N 3.164 111.516 108.800 -0.747 0.000 2.155 318 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.257 318 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.257 318 G C 0.047 174.861 174.900 -0.145 0.000 0.983 318 G CA 0.395 45.275 45.100 -0.367 0.000 0.676 318 G HN 1.226 nan 8.290 nan 0.000 0.528 319 S N -0.714 114.914 115.700 -0.121 0.000 2.554 319 S HA 0.786 5.256 4.470 -0.000 0.000 0.278 319 S C 1.581 176.111 174.600 -0.116 0.000 1.242 319 S CA 0.389 58.553 58.200 -0.060 0.000 1.051 319 S CB 2.017 65.227 63.200 0.016 0.000 0.986 319 S HN 1.608 nan 8.310 nan 0.000 0.502 320 A N 2.170 124.931 122.820 -0.098 0.000 1.908 320 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 320 A C 1.743 179.217 177.584 -0.182 0.000 1.181 320 A CA 1.920 53.884 52.037 -0.122 0.000 0.627 320 A CB -1.020 17.927 19.000 -0.088 0.000 0.818 320 A HN 0.873 nan 8.150 nan 0.000 0.445 321 D N 0.196 120.459 120.400 -0.228 0.000 2.097 321 D HA 0.085 4.725 4.640 -0.000 0.000 0.195 321 D C 1.487 177.482 176.300 -0.507 0.000 0.989 321 D CA 1.183 54.923 54.000 -0.434 0.000 0.827 321 D CB -0.668 39.731 40.800 -0.668 0.000 0.966 321 D HN 0.493 nan 8.370 nan 0.000 0.456 328 E N 1.006 121.169 120.200 -0.062 0.000 2.072 328 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 328 E C 2.237 178.899 176.600 0.104 0.000 0.985 328 E CA 1.462 57.857 56.400 -0.008 0.000 0.801 328 E CB -0.473 29.238 29.700 0.018 0.000 0.750 328 E HN 0.685 nan 8.360 nan 0.000 0.452 329 A N 1.487 124.356 122.820 0.082 0.000 1.902 329 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 329 A C 2.039 179.708 177.584 0.141 0.000 1.181 329 A CA 1.652 53.774 52.037 0.142 0.000 0.623 329 A CB -0.506 18.509 19.000 0.024 0.000 0.818 329 A HN 0.224 nan 8.150 nan 0.000 0.443 330 E N -0.138 120.111 120.200 0.082 0.000 2.153 330 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 330 E C 2.007 178.712 176.600 0.175 0.000 0.988 330 E CA 1.326 57.810 56.400 0.140 0.000 0.811 330 E CB -0.133 29.654 29.700 0.145 0.000 0.746 330 E HN 0.609 nan 8.360 nan 0.000 0.466 331 K N 0.072 120.485 120.400 0.022 0.000 2.032 331 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 331 K C 1.975 178.508 176.600 -0.113 0.000 1.048 331 K CA 1.531 57.755 56.287 -0.106 0.000 0.927 331 K CB -0.253 32.058 32.500 -0.315 0.000 0.712 331 K HN 0.173 nan 8.250 nan 0.000 0.441 332 Y N 0.651 120.969 120.300 0.030 0.000 2.224 332 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 332 Y C 2.465 178.378 175.900 0.023 0.000 1.146 332 Y CA 1.099 59.217 58.100 0.029 0.000 1.182 332 Y CB -0.558 37.897 38.460 -0.009 0.000 0.983 332 Y HN 0.104 nan 8.280 nan 0.000 0.524 333 A N -0.643 122.243 122.820 0.109 0.000 1.877 333 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 333 A C 1.860 179.200 177.584 -0.406 0.000 1.186 333 A CA 1.579 53.550 52.037 -0.109 0.000 0.620 333 A CB -1.275 17.613 19.000 -0.185 0.000 0.822 333 A HN 0.506 nan 8.150 nan 0.000 0.443 334 Y N -0.044 120.120 120.300 -0.225 0.000 2.352 334 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 334 Y C 2.826 178.649 175.900 -0.129 0.000 1.136 334 Y CA 0.786 58.751 58.100 -0.225 0.000 1.227 334 Y CB -0.342 38.028 38.460 -0.150 0.000 0.991 334 Y HN 0.348 nan 8.280 nan 0.000 0.545 335 A N 0.026 122.883 122.820 0.061 0.000 1.873 335 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 335 A C 1.876 179.507 177.584 0.078 0.000 1.186 335 A CA 1.945 54.017 52.037 0.058 0.000 0.616 335 A CB -0.635 18.402 19.000 0.061 0.000 0.823 335 A HN 0.304 nan 8.150 nan 0.000 0.442 336 D N -0.758 119.731 120.400 0.148 0.000 2.144 336 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 336 D C 2.027 178.477 176.300 0.250 0.000 0.984 336 D CA 1.142 55.326 54.000 0.307 0.000 0.834 336 D CB -0.347 40.734 40.800 0.468 0.000 0.955 336 D HN 0.518 nan 8.370 nan 0.000 0.465 337 R N 0.852 121.394 120.500 0.071 0.000 2.091 337 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 337 R C 2.144 178.506 176.300 0.103 0.000 1.136 337 R CA 1.881 58.060 56.100 0.132 0.000 0.959 337 R CB -0.149 30.052 30.300 -0.165 0.000 0.856 337 R HN 0.211 nan 8.270 nan 0.000 0.437 338 S N -0.660 115.064 115.700 0.040 0.000 2.469 338 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 338 S C 1.656 176.227 174.600 -0.049 0.000 0.998 338 S CA 1.385 59.592 58.200 0.011 0.000 0.957 338 S CB 0.141 63.343 63.200 0.004 0.000 0.764 338 S HN 0.478 nan 8.310 nan 0.000 0.514 339 E N 0.249 120.368 120.200 -0.135 0.000 2.228 339 E HA 0.187 4.537 4.350 -0.000 0.000 0.197 339 E C 0.942 177.326 176.600 -0.361 0.000 0.909 339 E CA 0.429 56.619 56.400 -0.350 0.000 0.911 339 E CB -0.294 28.995 29.700 -0.686 0.000 0.887 339 E HN 0.604 nan 8.360 nan 0.000 0.481 340 Y N 0.036 120.392 120.300 0.093 0.000 2.462 340 Y HA 0.336 4.886 4.550 -0.000 0.000 0.261 340 Y C 0.298 176.253 175.900 0.092 0.000 1.146 340 Y CA -0.214 57.938 58.100 0.087 0.000 1.283 340 Y CB 0.550 39.062 38.460 0.086 0.000 1.090 340 Y HN -0.010 nan 8.280 nan 0.000 0.526 341 L N 0.393 121.743 121.223 0.211 0.000 2.307 341 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 341 L C 0.490 177.431 176.870 0.119 0.000 1.051 341 L CA 0.111 55.048 54.840 0.161 0.000 0.804 341 L CB 0.876 43.038 42.059 0.172 0.000 1.197 341 L HN 0.305 nan 8.230 nan 0.000 0.431 342 G N 2.080 110.946 108.800 0.110 0.000 2.430 342 G HA2 0.072 4.032 3.960 -0.000 0.000 0.300 342 G HA3 0.072 4.032 3.960 -0.000 0.000 0.300 342 G C -1.496 173.473 174.900 0.115 0.000 1.330 342 G CA -0.642 44.518 45.100 0.100 0.000 0.813 342 G HN 0.411 nan 8.290 nan 0.000 0.487 343 D N 1.173 121.650 120.400 0.128 0.000 2.451 343 D HA 0.143 4.783 4.640 -0.000 0.000 0.254 343 D C -0.601 175.833 176.300 0.223 0.000 1.204 343 D CA -1.338 52.775 54.000 0.187 0.000 0.896 343 D CB 1.637 42.578 40.800 0.235 0.000 1.136 343 D HN 0.063 nan 8.370 nan 0.000 0.499 344 P HA -0.104 nan 4.420 nan 0.000 0.225 344 P C 0.306 177.669 177.300 0.105 0.000 1.148 344 P CA 0.628 63.802 63.100 0.124 0.000 0.779 344 P CB 0.484 32.226 31.700 0.071 0.000 0.780 345 D N -1.442 119.031 120.400 0.123 0.000 2.347 345 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 345 D C 1.328 177.470 176.300 -0.262 0.000 0.985 345 D CA 0.733 54.699 54.000 -0.057 0.000 0.879 345 D CB -0.298 40.444 40.800 -0.097 0.000 0.919 345 D HN 0.293 nan 8.370 nan 0.000 0.526 346 F N -0.440 119.534 119.950 0.040 0.000 2.637 346 F HA 0.169 4.696 4.527 -0.000 0.000 0.284 346 F C 0.753 176.580 175.800 0.045 0.000 1.105 346 F CA -0.150 57.874 58.000 0.039 0.000 1.356 346 F CB 0.983 40.007 39.000 0.040 0.000 1.096 346 F HN -0.295 nan 8.300 nan 0.000 0.616 347 V N 0.892 120.944 119.914 0.230 0.000 2.735 347 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 347 V C -1.025 175.150 176.094 0.134 0.000 1.061 347 V CA -1.019 61.377 62.300 0.160 0.000 0.913 347 V CB 1.925 33.842 31.823 0.157 0.000 1.005 347 V HN -0.061 nan 8.190 nan 0.000 0.428 348 K N 4.736 125.204 120.400 0.112 0.000 2.349 348 K HA 0.420 4.740 4.320 -0.000 0.000 0.289 348 K C -0.970 175.710 176.600 0.132 0.000 1.064 348 K CA 0.058 56.411 56.287 0.110 0.000 0.947 348 K CB 0.627 33.173 32.500 0.076 0.000 1.007 348 K HN 0.486 nan 8.250 nan 0.000 0.478 349 V N 8.401 128.416 119.914 0.167 0.000 2.461 349 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 349 V C -1.716 174.473 176.094 0.159 0.000 1.047 349 V CA -1.444 60.967 62.300 0.184 0.000 0.955 349 V CB 1.249 33.192 31.823 0.199 0.000 0.988 349 V HN 0.819 nan 8.190 nan 0.000 0.471 350 P HA 0.019 nan 4.420 nan 0.000 0.225 350 P C 1.112 178.334 177.300 -0.130 0.000 1.768 350 P CA -0.238 62.781 63.100 -0.135 0.000 0.943 350 P CB -0.163 31.381 31.700 -0.259 0.000 1.936 351 W N 1.425 122.681 121.300 -0.074 0.000 2.363 351 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 351 W C 0.748 177.225 176.519 -0.071 0.000 1.212 351 W CA 0.556 57.854 57.345 -0.077 0.000 1.260 351 W CB -1.511 27.910 29.460 -0.065 0.000 1.131 351 W HN 0.083 nan 8.180 nan 0.000 0.530 352 Q N 1.672 120.961 119.800 -0.852 0.000 2.030 352 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 352 Q C 2.850 178.665 176.000 -0.307 0.000 0.986 352 Q CA 3.148 58.500 55.803 -0.752 0.000 0.843 352 Q CB -1.114 27.081 28.738 -0.906 0.000 0.904 352 Q HN 0.343 nan 8.270 nan 0.000 0.420 353 A N 0.366 123.009 122.820 -0.295 0.000 1.902 353 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 353 A C 2.083 179.555 177.584 -0.185 0.000 1.181 353 A CA 1.216 53.117 52.037 -0.226 0.000 0.623 353 A CB -0.781 18.041 19.000 -0.297 0.000 0.818 353 A HN 0.343 nan 8.150 nan 0.000 0.443 354 L N -0.049 121.091 121.223 -0.138 0.000 2.191 354 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 354 L C 2.334 179.282 176.870 0.130 0.000 1.103 354 L CA 1.664 56.528 54.840 0.039 0.000 0.769 354 L CB -0.537 41.544 42.059 0.038 0.000 0.908 354 L HN 0.642 nan 8.230 nan 0.000 0.438 355 T N -4.489 110.110 114.554 0.073 0.000 3.145 355 T HA 0.045 4.395 4.350 -0.000 0.000 0.255 355 T C 0.701 175.431 174.700 0.050 0.000 1.039 355 T CA -0.449 61.699 62.100 0.079 0.000 0.928 355 T CB -0.419 68.522 68.868 0.122 0.000 1.029 355 T HN 0.129 nan 8.240 nan 0.000 0.554 356 N N 1.895 120.613 118.700 0.030 0.000 2.470 356 N HA 0.109 4.849 4.740 -0.000 0.000 0.268 356 N C 0.783 176.287 175.510 -0.010 0.000 1.136 356 N CA -0.074 52.979 53.050 0.005 0.000 0.961 356 N CB 1.075 39.556 38.487 -0.010 0.000 1.067 356 N HN 0.286 nan 8.380 nan 0.000 0.468 357 K N 2.761 123.158 120.400 -0.006 0.000 2.211 357 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 357 K C 1.674 178.243 176.600 -0.051 0.000 1.050 357 K CA 1.252 57.526 56.287 -0.021 0.000 0.945 357 K CB 0.032 32.532 32.500 0.001 0.000 0.732 357 K HN 0.640 nan 8.250 nan 0.000 0.451 358 A N 0.751 123.556 122.820 -0.025 0.000 1.930 358 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 358 A C 2.021 179.488 177.584 -0.195 0.000 1.175 358 A CA 1.141 53.182 52.037 0.008 0.000 0.627 358 A CB -0.623 18.495 19.000 0.198 0.000 0.815 358 A HN 0.395 nan 8.150 nan 0.000 0.443 359 Y N 0.829 120.695 120.300 -0.724 0.000 2.200 359 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 359 Y C 2.586 178.208 175.900 -0.464 0.000 1.137 359 Y CA 0.933 58.358 58.100 -1.125 0.000 1.163 359 Y CB -0.798 37.013 38.460 -1.082 0.000 0.988 359 Y HN 0.290 nan 8.280 nan 0.000 0.518 360 A N 0.276 122.847 122.820 -0.416 0.000 1.933 360 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 360 A C 2.207 179.629 177.584 -0.270 0.000 1.175 360 A CA 2.025 53.842 52.037 -0.367 0.000 0.628 360 A CB -0.695 18.210 19.000 -0.158 0.000 0.814 360 A HN 0.403 nan 8.150 nan 0.000 0.444 361 K N 1.060 121.347 120.400 -0.188 0.000 2.097 361 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 361 K C 2.175 178.694 176.600 -0.135 0.000 1.049 361 K CA 2.045 58.256 56.287 -0.127 0.000 0.933 361 K CB -0.525 31.931 32.500 -0.074 0.000 0.717 361 K HN 0.538 nan 8.250 nan 0.000 0.442 362 S N -0.241 115.368 115.700 -0.152 0.000 2.419 362 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 362 S C 2.005 176.483 174.600 -0.205 0.000 1.016 362 S CA 1.181 59.324 58.200 -0.096 0.000 0.974 362 S CB -0.503 62.721 63.200 0.040 0.000 0.786 362 S HN 0.352 nan 8.310 nan 0.000 0.492 363 I N 1.711 122.062 120.570 -0.366 0.000 2.400 363 I HA 0.049 4.219 4.170 -0.000 0.000 0.248 363 I C 3.048 178.984 176.117 -0.302 0.000 1.109 363 I CA 0.790 61.779 61.300 -0.520 0.000 1.425 363 I CB -0.632 36.958 38.000 -0.684 0.000 1.094 363 I HN 0.394 nan 8.210 nan 0.000 0.425 364 A N 0.621 123.364 122.820 -0.129 0.000 1.940 364 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 364 A C 1.829 179.461 177.584 0.079 0.000 1.176 364 A CA 2.073 54.172 52.037 0.103 0.000 0.631 364 A CB -0.579 18.457 19.000 0.060 0.000 0.814 364 A HN 0.342 nan 8.150 nan 0.000 0.446 365 D N -0.572 119.806 120.400 -0.037 0.000 2.310 365 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 365 D C 1.896 178.202 176.300 0.009 0.000 0.965 365 D CA 0.971 54.958 54.000 -0.021 0.000 0.879 365 D CB -0.217 40.561 40.800 -0.037 0.000 0.921 365 D HN 0.653 nan 8.370 nan 0.000 0.510 366 Q N -0.307 119.481 119.800 -0.020 0.000 2.424 366 Q HA 0.162 4.502 4.340 -0.000 0.000 0.204 366 Q C 0.432 176.485 176.000 0.089 0.000 0.933 366 Q CA 0.062 55.874 55.803 0.016 0.000 0.929 366 Q CB 0.855 29.565 28.738 -0.047 0.000 1.037 366 Q HN 0.280 nan 8.270 nan 0.000 0.511 367 I N 1.953 122.592 120.570 0.116 0.000 2.396 367 I HA 0.031 4.201 4.170 -0.000 0.000 0.289 367 I C -0.132 176.060 176.117 0.126 0.000 1.056 367 I CA -0.250 61.135 61.300 0.141 0.000 1.365 367 I CB 0.531 38.618 38.000 0.145 0.000 1.407 367 I HN -0.069 nan 8.210 nan 0.000 0.509 368 D N 7.750 128.195 120.400 0.076 0.000 2.392 368 D HA 0.125 4.765 4.640 -0.000 0.000 0.228 368 D C 1.071 177.378 176.300 0.012 0.000 1.074 368 D CA -0.552 53.480 54.000 0.054 0.000 0.838 368 D CB 1.259 42.083 40.800 0.040 0.000 1.067 368 D HN 0.445 nan 8.370 nan 0.000 0.511 369 I N 1.569 122.144 120.570 0.009 0.000 2.850 369 I HA -0.111 4.059 4.170 -0.000 0.000 0.266 369 I C 0.261 176.343 176.117 -0.059 0.000 1.257 369 I CA 0.973 62.235 61.300 -0.063 0.000 1.465 369 I CB -0.580 37.375 38.000 -0.075 0.000 1.091 369 I HN 0.200 nan 8.210 nan 0.000 0.467 370 N N 1.435 120.121 118.700 -0.023 0.000 2.220 370 N HA 0.126 4.866 4.740 -0.000 0.000 0.195 370 N C 0.040 175.538 175.510 -0.020 0.000 1.123 370 N CA 0.206 53.243 53.050 -0.022 0.000 0.874 370 N CB 1.218 39.701 38.487 -0.005 0.000 0.995 370 N HN 0.490 nan 8.380 nan 0.000 0.498 371 K N 0.761 121.151 120.400 -0.016 0.000 2.619 371 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 371 K C -1.416 175.176 176.600 -0.013 0.000 0.987 371 K CA -0.413 55.866 56.287 -0.013 0.000 0.844 371 K CB 1.817 34.316 32.500 -0.001 0.000 1.237 371 K HN -0.069 nan 8.250 nan 0.000 0.447 372 A N 3.585 126.389 122.820 -0.027 0.000 2.407 372 A HA 0.239 4.559 4.320 -0.000 0.000 0.248 372 A C -0.506 177.065 177.584 -0.023 0.000 1.082 372 A CA -0.198 51.820 52.037 -0.032 0.000 0.785 372 A CB 0.463 19.433 19.000 -0.050 0.000 1.020 372 A HN 0.711 nan 8.150 nan 0.000 0.489 373 K N 2.805 123.191 120.400 -0.024 0.000 2.253 373 K HA 0.407 4.727 4.320 -0.000 0.000 0.277 373 K C -2.720 173.843 176.600 -0.061 0.000 1.053 373 K CA -1.885 54.389 56.287 -0.022 0.000 0.892 373 K CB 0.657 33.163 32.500 0.011 0.000 1.102 373 K HN 0.347 nan 8.250 nan 0.000 0.469 374 P HA -0.029 nan 4.420 nan 0.000 0.265 374 P C -0.054 177.199 177.300 -0.079 0.000 1.187 374 P CA 0.175 63.240 63.100 -0.058 0.000 0.766 374 P CB 0.793 32.470 31.700 -0.038 0.000 0.820 375 S N 1.365 117.010 115.700 -0.092 0.000 2.419 375 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 375 S C 1.798 176.354 174.600 -0.074 0.000 1.019 375 S CA 1.677 59.813 58.200 -0.106 0.000 0.982 375 S CB -0.724 62.415 63.200 -0.101 0.000 0.789 375 S HN 0.683 nan 8.310 nan 0.000 0.490 376 S N 1.449 117.118 115.700 -0.052 0.000 2.474 376 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 376 S C 1.108 175.696 174.600 -0.021 0.000 0.997 376 S CA 0.607 58.787 58.200 -0.033 0.000 0.949 376 S CB -0.290 62.895 63.200 -0.026 0.000 0.766 376 S HN 0.598 nan 8.310 nan 0.000 0.517 377 E N 0.259 120.444 120.200 -0.026 0.000 2.476 377 E HA 0.360 4.710 4.350 -0.000 0.000 0.196 377 E C -0.399 176.204 176.600 0.004 0.000 1.029 377 E CA -0.082 56.316 56.400 -0.003 0.000 0.896 377 E CB 0.347 30.049 29.700 0.003 0.000 1.012 377 E HN 0.573 nan 8.360 nan 0.000 0.475 378 I N 1.852 122.402 120.570 -0.033 0.000 2.406 378 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 378 I C -0.042 176.079 176.117 0.006 0.000 0.999 378 I CA -0.822 60.456 61.300 -0.037 0.000 1.124 378 I CB 1.163 39.023 38.000 -0.233 0.000 1.289 378 I HN -0.154 nan 8.210 nan 0.000 0.441 379 R N 4.904 125.450 120.500 0.076 0.000 2.912 379 R HA 0.592 4.932 4.340 -0.000 0.000 0.262 379 R C -2.651 173.736 176.300 0.144 0.000 1.057 379 R CA -2.372 53.777 56.100 0.081 0.000 0.981 379 R CB 0.711 31.057 30.300 0.076 0.000 1.201 379 R HN 0.217 nan 8.270 nan 0.000 0.484 380 P HA 0.045 nan 4.420 nan 0.000 0.266 380 P C 0.058 177.542 177.300 0.306 0.000 1.195 380 P CA 0.274 63.499 63.100 0.208 0.000 0.768 380 P CB 0.392 32.114 31.700 0.036 0.000 0.838 381 G N 2.255 111.311 108.800 0.427 0.000 2.569 381 G HA2 0.165 4.125 3.960 -0.000 0.000 0.249 381 G HA3 0.165 4.125 3.960 -0.000 0.000 0.249 381 G C -0.605 174.459 174.900 0.273 0.000 1.216 381 G CA -0.606 44.730 45.100 0.394 0.000 0.845 381 G HN 0.375 nan 8.290 nan 0.000 0.568 382 K N 1.385 121.908 120.400 0.205 0.000 2.263 382 K HA 0.227 4.547 4.320 -0.000 0.000 0.282 382 K C 0.854 177.465 176.600 0.019 0.000 1.089 382 K CA -0.269 56.087 56.287 0.115 0.000 0.907 382 K CB 1.296 33.858 32.500 0.104 0.000 1.148 382 K HN 0.318 nan 8.250 nan 0.000 0.470 383 L N 2.020 123.174 121.223 -0.114 0.000 2.509 383 L HA 0.001 4.340 4.340 -0.000 0.000 0.222 383 L C 2.232 179.019 176.870 -0.139 0.000 1.123 383 L CA 0.230 54.940 54.840 -0.216 0.000 0.856 383 L CB -0.357 41.432 42.059 -0.449 0.000 0.985 383 L HN 0.726 nan 8.230 nan 0.000 0.456 384 A N 2.000 124.747 122.820 -0.121 0.000 1.915 384 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 384 A C 0.152 177.612 177.584 -0.207 0.000 1.198 384 A CA 2.236 54.194 52.037 -0.131 0.000 0.647 384 A CB -1.947 16.998 19.000 -0.091 0.000 0.825 384 A HN 0.350 nan 8.150 nan 0.000 0.456 385 P HA -0.087 nan 4.420 nan 0.000 0.234 385 P C -0.184 176.696 177.300 -0.699 0.000 1.167 385 P CA 0.935 63.708 63.100 -0.544 0.000 0.763 385 P CB -0.196 31.084 31.700 -0.701 0.000 0.835 386 Y N -0.717 119.506 120.300 -0.128 0.000 2.696 386 Y HA 0.265 4.815 4.550 -0.000 0.000 0.260 386 Y C 1.196 176.994 175.900 -0.170 0.000 1.165 386 Y CA -0.701 57.317 58.100 -0.136 0.000 1.189 386 Y CB -0.069 38.293 38.460 -0.163 0.000 1.180 386 Y HN -0.137 nan 8.280 nan 0.000 0.538 387 E N 0.000 120.143 120.200 -0.095 0.000 2.725 387 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 387 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 387 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440