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 1r5u_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N 0.161 120.358 120.200 -0.006 0.000 3.787 4 E HA 0.118 4.468 4.350 -0.000 0.000 0.418 4 E C 0.931 177.529 176.600 -0.002 0.000 1.529 4 E CA 0.178 56.576 56.400 -0.004 0.000 2.366 4 E CB -0.241 29.456 29.700 -0.004 0.000 1.118 4 E HN 0.496 nan 8.360 nan 0.000 0.671 5 G N 0.838 109.638 108.800 0.000 0.000 2.226 5 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.166 5 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.166 5 G C -1.950 172.952 174.900 0.004 0.000 1.629 5 G CA -0.349 44.754 45.100 0.004 0.000 1.008 5 G HN 0.348 nan 8.290 nan 0.000 0.410 6 P HA -0.115 nan 4.420 nan 0.000 0.257 6 P C -0.709 176.590 177.300 -0.003 0.000 1.092 6 P CA 1.407 64.512 63.100 0.009 0.000 0.756 6 P CB -0.134 31.566 31.700 -0.001 0.000 0.669 7 Q N 0.838 120.640 119.800 0.003 0.000 2.309 7 Q HA 0.483 4.823 4.340 -0.000 0.000 0.273 7 Q C -0.646 175.348 176.000 -0.010 0.000 1.040 7 Q CA -1.055 54.741 55.803 -0.011 0.000 0.834 7 Q CB 2.269 31.004 28.738 -0.005 0.000 1.345 7 Q HN 0.101 nan 8.270 nan 0.000 0.414 8 V N 1.290 121.179 119.914 -0.042 0.000 3.109 8 V HA 0.513 4.633 4.120 -0.000 0.000 0.317 8 V C -0.164 175.924 176.094 -0.011 0.000 1.074 8 V CA -0.700 61.571 62.300 -0.048 0.000 1.033 8 V CB 1.549 33.254 31.823 -0.197 0.000 1.111 8 V HN 0.686 nan 8.190 nan 0.000 0.458 9 K N 1.729 122.150 120.400 0.034 0.000 3.098 9 K HA 0.422 4.742 4.320 -0.000 0.000 0.204 9 K C -1.031 175.631 176.600 0.102 0.000 1.210 9 K CA -0.289 56.032 56.287 0.055 0.000 0.899 9 K CB 0.992 33.528 32.500 0.059 0.000 1.176 9 K HN 0.512 nan 8.250 nan 0.000 0.585 10 I N 1.868 122.492 120.570 0.090 0.000 2.845 10 I HA -0.168 4.002 4.170 -0.000 0.000 0.296 10 I C 1.433 177.620 176.117 0.117 0.000 1.216 10 I CA 0.782 62.166 61.300 0.140 0.000 1.438 10 I CB 0.385 38.435 38.000 0.084 0.000 1.342 10 I HN 0.460 nan 8.210 nan 0.000 0.577 11 R N 4.027 124.599 120.500 0.120 0.000 2.098 11 R HA 0.198 4.537 4.340 -0.000 0.000 0.203 11 R C 0.095 176.449 176.300 0.090 0.000 1.166 11 R CA 0.141 56.302 56.100 0.102 0.000 1.090 11 R CB 0.139 30.482 30.300 0.072 0.000 0.992 11 R HN 0.622 nan 8.270 nan 0.000 0.477 12 E N 0.021 120.271 120.200 0.083 0.000 2.243 12 E HA 0.706 5.056 4.350 -0.000 0.000 0.260 12 E C -1.205 175.443 176.600 0.079 0.000 0.985 12 E CA -0.924 55.519 56.400 0.071 0.000 0.858 12 E CB 2.013 31.747 29.700 0.056 0.000 1.210 12 E HN 0.257 nan 8.360 nan 0.000 0.411 13 A N 0.788 123.647 122.820 0.065 0.000 2.580 13 A HA 0.568 4.888 4.320 -0.000 0.000 0.301 13 A C -0.978 176.635 177.584 0.048 0.000 1.054 13 A CA -0.427 51.648 52.037 0.063 0.000 0.751 13 A CB 1.019 20.055 19.000 0.060 0.000 1.275 13 A HN 0.679 nan 8.150 nan 0.000 0.403 14 S N 0.954 116.682 115.700 0.046 0.000 2.694 14 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 14 S C 0.481 175.102 174.600 0.036 0.000 1.180 14 S CA -0.240 57.982 58.200 0.036 0.000 0.864 14 S CB 0.606 63.826 63.200 0.034 0.000 1.198 14 S HN 0.647 nan 8.310 nan 0.000 0.499 15 K N 0.390 120.808 120.400 0.029 0.000 2.209 15 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 15 K C 0.488 177.108 176.600 0.034 0.000 1.048 15 K CA 1.844 58.148 56.287 0.028 0.000 0.940 15 K CB -0.213 32.300 32.500 0.022 0.000 0.729 15 K HN 0.476 nan 8.250 nan 0.000 0.451 16 D N -0.701 119.721 120.400 0.036 0.000 2.463 16 D HA 0.052 4.692 4.640 -0.000 0.000 0.237 16 D C 0.442 176.771 176.300 0.047 0.000 1.013 16 D CA 0.379 54.402 54.000 0.039 0.000 0.910 16 D CB 0.310 41.130 40.800 0.033 0.000 1.080 16 D HN 0.093 nan 8.370 nan 0.000 0.498 17 N N 0.314 119.043 118.700 0.049 0.000 2.432 17 N HA 0.442 5.182 4.740 -0.000 0.000 0.292 17 N C -0.794 174.765 175.510 0.080 0.000 1.193 17 N CA -0.416 52.668 53.050 0.057 0.000 0.878 17 N CB 3.323 41.835 38.487 0.042 0.000 1.252 17 N HN -0.278 nan 8.380 nan 0.000 0.520 18 V N 0.930 120.907 119.914 0.104 0.000 3.020 18 V HA 0.020 4.139 4.120 -0.000 0.000 0.275 18 V C -0.670 175.535 176.094 0.185 0.000 0.868 18 V CA -0.757 61.650 62.300 0.179 0.000 1.087 18 V CB 0.962 32.946 31.823 0.268 0.000 0.954 18 V HN 0.591 nan 8.190 nan 0.000 0.495 19 D N 3.958 124.403 120.400 0.075 0.000 2.417 19 D HA 0.359 4.999 4.640 -0.000 0.000 0.250 19 D C -0.557 175.785 176.300 0.071 0.000 1.166 19 D CA 0.456 54.436 54.000 -0.033 0.000 0.881 19 D CB 0.745 41.531 40.800 -0.023 0.000 1.164 19 D HN 0.364 nan 8.370 nan 0.000 0.467 20 F N 1.732 121.671 119.950 -0.019 0.000 2.654 20 F HA 0.515 5.042 4.527 -0.000 0.000 0.308 20 F C -1.337 174.415 175.800 -0.080 0.000 1.108 20 F CA -1.386 56.590 58.000 -0.038 0.000 0.957 20 F CB 0.620 39.608 39.000 -0.020 0.000 1.309 20 F HN 0.071 nan 8.300 nan 0.000 0.446 21 I N 3.569 124.268 120.570 0.214 0.000 2.315 21 I HA 0.349 4.518 4.170 -0.000 0.000 0.291 21 I C -0.825 175.393 176.117 0.167 0.000 1.006 21 I CA -0.702 60.605 61.300 0.012 0.000 1.265 21 I CB 1.676 39.583 38.000 -0.154 0.000 1.387 21 I HN 0.623 nan 8.210 nan 0.000 0.475 22 L N 7.580 128.908 121.223 0.174 0.000 2.277 22 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 22 L C -0.071 176.895 176.870 0.160 0.000 1.028 22 L CA -0.019 54.943 54.840 0.203 0.000 0.835 22 L CB 0.789 43.022 42.059 0.290 0.000 1.215 22 L HN 0.737 nan 8.230 nan 0.000 0.425 23 S N 2.250 117.999 115.700 0.081 0.000 2.638 23 S HA 0.453 4.923 4.470 -0.000 0.000 0.302 23 S C 0.044 174.685 174.600 0.068 0.000 1.096 23 S CA -0.772 57.462 58.200 0.057 0.000 0.953 23 S CB 1.620 64.807 63.200 -0.022 0.000 1.107 23 S HN 0.723 nan 8.310 nan 0.000 0.503 24 N N -0.849 117.887 118.700 0.060 0.000 2.726 24 N HA -0.149 4.591 4.740 -0.000 0.000 0.253 24 N C -0.592 174.965 175.510 0.077 0.000 1.059 24 N CA 0.904 53.986 53.050 0.052 0.000 0.701 24 N CB -1.731 36.771 38.487 0.026 0.000 0.899 24 N HN 1.205 nan 8.380 nan 0.000 0.548 25 V N -2.866 117.134 119.914 0.144 0.000 3.188 25 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 25 V C 0.077 176.273 176.094 0.171 0.000 1.232 25 V CA -1.198 61.174 62.300 0.119 0.000 1.043 25 V CB 2.017 33.883 31.823 0.071 0.000 1.068 25 V HN 0.099 nan 8.190 nan 0.000 0.439 26 D N 0.541 120.990 120.400 0.081 0.000 2.255 26 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 26 D C 0.845 177.171 176.300 0.044 0.000 1.078 26 D CA -0.481 53.573 54.000 0.090 0.000 0.896 26 D CB 1.730 42.556 40.800 0.044 0.000 1.194 26 D HN 0.665 nan 8.370 nan 0.000 0.429 27 L N 3.587 124.900 121.223 0.151 0.000 2.043 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 27 L C 1.875 178.726 176.870 -0.032 0.000 1.075 27 L CA 2.079 56.962 54.840 0.072 0.000 0.752 27 L CB -1.013 41.125 42.059 0.131 0.000 0.891 27 L HN 0.535 nan 8.230 nan 0.000 0.432 28 A N -0.560 122.263 122.820 0.005 0.000 1.917 28 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 28 A C 2.453 180.017 177.584 -0.034 0.000 1.182 28 A CA 2.590 54.624 52.037 -0.005 0.000 0.633 28 A CB -0.699 18.305 19.000 0.006 0.000 0.819 28 A HN 0.639 nan 8.150 nan 0.000 0.448 29 M N -0.864 118.700 119.600 -0.059 0.000 2.123 29 M HA 0.000 4.480 4.480 -0.000 0.000 0.263 29 M C 2.356 178.586 176.300 -0.117 0.000 1.069 29 M CA 1.431 56.688 55.300 -0.071 0.000 1.133 29 M CB -0.255 32.309 32.600 -0.059 0.000 1.356 29 M HN 0.422 nan 8.290 nan 0.000 0.415 30 A N 0.679 123.330 122.820 -0.282 0.000 1.940 30 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 30 A C 1.765 179.343 177.584 -0.011 0.000 1.190 30 A CA 2.582 54.384 52.037 -0.392 0.000 0.647 30 A CB -1.316 16.921 19.000 -1.273 0.000 0.821 30 A HN 0.688 nan 8.150 nan 0.000 0.457 31 N N -0.576 118.129 118.700 0.008 0.000 2.083 31 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 31 N C 1.914 177.412 175.510 -0.020 0.000 1.047 31 N CA 1.709 54.759 53.050 -0.000 0.000 0.845 31 N CB -0.301 38.162 38.487 -0.040 0.000 1.025 31 N HN 0.327 nan 8.380 nan 0.000 0.428 32 S N 0.413 116.099 115.700 -0.024 0.000 2.389 32 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 32 S C 1.761 176.359 174.600 -0.004 0.000 1.052 32 S CA 1.292 59.482 58.200 -0.017 0.000 1.053 32 S CB -0.588 62.603 63.200 -0.016 0.000 0.886 32 S HN 0.367 nan 8.310 nan 0.000 0.456 33 L N 2.224 123.450 121.223 0.004 0.000 1.976 33 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 33 L C 2.410 179.309 176.870 0.048 0.000 1.071 33 L CA 2.040 56.896 54.840 0.027 0.000 0.746 33 L CB -0.773 41.307 42.059 0.035 0.000 0.890 33 L HN 0.233 nan 8.230 nan 0.000 0.432 34 R N -0.356 120.183 120.500 0.065 0.000 2.113 34 R HA -0.237 4.103 4.340 -0.000 0.000 0.244 34 R C 2.288 178.598 176.300 0.017 0.000 1.142 34 R CA 2.163 58.302 56.100 0.066 0.000 0.953 34 R CB -0.325 30.004 30.300 0.050 0.000 0.860 34 R HN 0.442 nan 8.270 nan 0.000 0.438 35 R N 0.210 120.702 120.500 -0.013 0.000 2.096 35 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 35 R C 2.462 178.765 176.300 0.005 0.000 1.134 35 R CA 1.751 57.840 56.100 -0.018 0.000 0.917 35 R CB -1.053 29.230 30.300 -0.028 0.000 0.832 35 R HN 0.074 nan 8.270 nan 0.000 0.430 36 V N 1.883 121.802 119.914 0.009 0.000 2.311 36 V HA -0.363 3.757 4.120 -0.000 0.000 0.256 36 V C 2.530 178.642 176.094 0.030 0.000 1.077 36 V CA 2.185 64.495 62.300 0.017 0.000 1.067 36 V CB -0.512 31.320 31.823 0.016 0.000 0.659 36 V HN 0.357 nan 8.190 nan 0.000 0.451 37 M N -1.222 118.402 119.600 0.040 0.000 2.065 37 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 37 M C 2.123 178.453 176.300 0.050 0.000 1.069 37 M CA 2.134 57.466 55.300 0.053 0.000 1.110 37 M CB -0.319 32.324 32.600 0.072 0.000 1.328 37 M HN 0.259 nan 8.290 nan 0.000 0.405 38 I N -0.615 119.979 120.570 0.039 0.000 2.208 38 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 38 I C 2.066 178.208 176.117 0.042 0.000 1.097 38 I CA 1.557 62.879 61.300 0.036 0.000 1.363 38 I CB -0.269 37.741 38.000 0.017 0.000 1.051 38 I HN 0.335 nan 8.210 nan 0.000 0.413 39 A N -0.993 121.848 122.820 0.034 0.000 2.358 39 A HA 0.157 4.477 4.320 -0.000 0.000 0.223 39 A C 1.562 179.168 177.584 0.036 0.000 1.218 39 A CA -0.072 51.988 52.037 0.038 0.000 0.942 39 A CB 0.171 19.183 19.000 0.020 0.000 1.005 39 A HN 0.324 nan 8.150 nan 0.000 0.514 40 E N -0.509 119.710 120.200 0.031 0.000 2.601 40 E HA 0.295 4.645 4.350 -0.000 0.000 0.219 40 E C -0.619 176.000 176.600 0.032 0.000 0.964 40 E CA -0.240 56.174 56.400 0.024 0.000 1.050 40 E CB 0.705 30.412 29.700 0.012 0.000 1.068 40 E HN 0.508 nan 8.360 nan 0.000 0.496 41 I N 3.473 124.069 120.570 0.043 0.000 2.471 41 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 41 I C -2.185 173.965 176.117 0.055 0.000 1.079 41 I CA -1.965 59.361 61.300 0.044 0.000 1.398 41 I CB 0.511 38.541 38.000 0.050 0.000 1.403 41 I HN -0.236 nan 8.210 nan 0.000 0.530 42 P HA 0.252 nan 4.420 nan 0.000 0.272 42 P C -0.706 176.636 177.300 0.071 0.000 1.240 42 P CA -0.100 63.020 63.100 0.034 0.000 0.791 42 P CB 0.744 32.432 31.700 -0.019 0.000 0.978 43 T N 0.098 114.722 114.554 0.116 0.000 2.775 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.320 43 T C -1.620 173.258 174.700 0.297 0.000 1.597 43 T CA -0.470 61.749 62.100 0.198 0.000 1.022 43 T CB 0.536 69.561 68.868 0.261 0.000 1.485 43 T HN 0.155 nan 8.240 nan 0.000 0.494 44 L N 2.207 123.565 121.223 0.224 0.000 2.325 44 L HA 0.916 5.256 4.340 -0.000 0.000 0.279 44 L C -0.534 176.450 176.870 0.189 0.000 1.054 44 L CA -0.023 54.952 54.840 0.224 0.000 0.804 44 L CB 0.672 42.794 42.059 0.104 0.000 1.200 44 L HN 0.935 nan 8.230 nan 0.000 0.436 45 A N 4.957 127.875 122.820 0.164 0.000 2.594 45 A HA 0.514 4.834 4.320 -0.000 0.000 0.296 45 A C -0.937 176.551 177.584 -0.161 0.000 1.061 45 A CA -0.657 51.298 52.037 -0.137 0.000 0.689 45 A CB 0.597 19.256 19.000 -0.567 0.000 1.280 45 A HN 0.631 nan 8.150 nan 0.000 0.406 46 I N 1.728 122.180 120.570 -0.197 0.000 2.662 46 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 46 I C 0.178 176.150 176.117 -0.241 0.000 1.161 46 I CA 0.874 62.075 61.300 -0.165 0.000 1.415 46 I CB 0.495 38.406 38.000 -0.148 0.000 1.385 46 I HN 0.729 nan 8.210 nan 0.000 0.552 47 D N 4.611 124.934 120.400 -0.130 0.000 2.804 47 D HA 0.199 4.839 4.640 -0.000 0.000 0.308 47 D C -0.593 175.678 176.300 -0.049 0.000 1.371 47 D CA 0.005 53.940 54.000 -0.108 0.000 0.823 47 D CB 0.481 41.364 40.800 0.138 0.000 1.126 47 D HN 0.396 nan 8.370 nan 0.000 0.467 48 S N -0.235 115.419 115.700 -0.076 0.000 2.574 48 S HA 0.246 4.716 4.470 -0.000 0.000 0.331 48 S C -1.924 172.641 174.600 -0.058 0.000 0.901 48 S CA -0.672 57.495 58.200 -0.055 0.000 0.834 48 S CB 0.142 63.308 63.200 -0.058 0.000 1.102 48 S HN -0.109 nan 8.310 nan 0.000 0.473 49 V N 4.803 124.695 119.914 -0.037 0.000 2.409 49 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 49 V C 0.084 176.174 176.094 -0.006 0.000 1.020 49 V CA -0.560 61.725 62.300 -0.025 0.000 0.848 49 V CB 1.661 33.472 31.823 -0.020 0.000 0.990 49 V HN 0.849 nan 8.190 nan 0.000 0.430 50 E N 3.996 124.195 120.200 -0.001 0.000 2.081 50 E HA 0.453 4.803 4.350 -0.000 0.000 0.276 50 E C -1.194 175.413 176.600 0.012 0.000 0.950 50 E CA -0.408 55.999 56.400 0.011 0.000 0.776 50 E CB 1.561 31.273 29.700 0.021 0.000 1.094 50 E HN 0.514 nan 8.360 nan 0.000 0.402 51 V N 4.986 124.908 119.914 0.013 0.000 2.432 51 V HA 0.079 4.199 4.120 -0.000 0.000 0.275 51 V C 1.097 177.199 176.094 0.014 0.000 1.043 51 V CA -0.061 62.248 62.300 0.014 0.000 0.925 51 V CB 1.347 33.180 31.823 0.015 0.000 0.985 51 V HN 0.818 nan 8.190 nan 0.000 0.466 52 E N 2.437 122.645 120.200 0.014 0.000 2.162 52 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 52 E C -0.047 176.561 176.600 0.014 0.000 0.953 52 E CA 0.684 57.092 56.400 0.013 0.000 0.849 52 E CB 0.752 30.459 29.700 0.012 0.000 0.810 52 E HN 0.766 nan 8.360 nan 0.000 0.470 53 T N 0.178 114.742 114.554 0.017 0.000 3.041 53 T HA 0.290 4.640 4.350 -0.000 0.000 0.321 53 T C -1.262 173.451 174.700 0.022 0.000 1.184 53 T CA -0.788 61.325 62.100 0.021 0.000 1.050 53 T CB 1.485 70.369 68.868 0.027 0.000 1.159 53 T HN 0.004 nan 8.240 nan 0.000 0.469 54 N N 0.956 119.667 118.700 0.018 0.000 2.710 54 N HA 0.232 4.972 4.740 -0.000 0.000 0.244 54 N C 0.240 175.752 175.510 0.003 0.000 1.321 54 N CA -0.431 52.624 53.050 0.009 0.000 0.758 54 N CB 0.704 39.192 38.487 0.003 0.000 1.284 54 N HN 0.449 nan 8.380 nan 0.000 0.530 55 T N -0.186 114.374 114.554 0.010 0.000 3.194 55 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 55 T C 0.687 175.374 174.700 -0.023 0.000 1.132 55 T CA 0.276 62.378 62.100 0.004 0.000 1.028 55 T CB -0.270 68.613 68.868 0.026 0.000 0.976 55 T HN 0.415 nan 8.240 nan 0.000 0.535 56 T N 1.372 115.905 114.554 -0.035 0.000 2.667 56 T HA 0.131 4.481 4.350 -0.000 0.000 0.305 56 T C 1.735 176.390 174.700 -0.076 0.000 1.022 56 T CA -0.502 61.559 62.100 -0.064 0.000 0.995 56 T CB 0.714 69.534 68.868 -0.080 0.000 1.026 56 T HN -0.048 nan 8.240 nan 0.000 0.527 57 V N -0.228 119.624 119.914 -0.104 0.000 3.354 57 V HA 0.181 4.301 4.120 -0.000 0.000 0.258 57 V C 0.740 176.740 176.094 -0.157 0.000 1.159 57 V CA 0.668 62.902 62.300 -0.111 0.000 1.125 57 V CB -0.847 30.908 31.823 -0.113 0.000 0.774 57 V HN 0.490 nan 8.190 nan 0.000 0.464 58 L N 0.314 121.413 121.223 -0.207 0.000 2.375 58 L HA 0.754 5.094 4.340 -0.000 0.000 0.268 58 L C 0.521 177.291 176.870 -0.166 0.000 1.058 58 L CA -0.512 54.132 54.840 -0.327 0.000 0.803 58 L CB 0.936 42.700 42.059 -0.491 0.000 1.212 58 L HN 0.123 nan 8.230 nan 0.000 0.451 59 A N 0.950 123.709 122.820 -0.101 0.000 2.313 59 A HA 0.185 4.505 4.320 -0.000 0.000 0.261 59 A C 0.381 178.002 177.584 0.061 0.000 1.090 59 A CA -0.240 51.816 52.037 0.031 0.000 0.807 59 A CB 0.226 19.299 19.000 0.121 0.000 1.055 59 A HN 0.888 nan 8.150 nan 0.000 0.492 60 D N 0.274 120.707 120.400 0.055 0.000 2.081 60 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 60 D C 1.961 178.317 176.300 0.092 0.000 0.986 60 D CA 1.825 55.858 54.000 0.054 0.000 0.837 60 D CB -0.119 40.704 40.800 0.037 0.000 0.985 60 D HN 0.778 nan 8.370 nan 0.000 0.448 61 E N 0.900 121.155 120.200 0.092 0.000 2.267 61 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 61 E C 2.032 178.730 176.600 0.163 0.000 0.998 61 E CA 0.794 57.251 56.400 0.094 0.000 0.830 61 E CB -0.785 28.947 29.700 0.053 0.000 0.751 61 E HN 0.521 nan 8.360 nan 0.000 0.491 62 F N 1.381 121.341 119.950 0.016 0.000 2.113 62 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 62 F C 2.329 178.164 175.800 0.059 0.000 1.103 62 F CA 1.029 59.048 58.000 0.031 0.000 1.248 62 F CB 0.043 39.048 39.000 0.009 0.000 0.999 62 F HN -0.127 nan 8.300 nan 0.000 0.475 63 I N 0.455 121.247 120.570 0.371 0.000 2.202 63 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 63 I C 2.779 178.983 176.117 0.145 0.000 1.091 63 I CA 1.047 62.474 61.300 0.212 0.000 1.368 63 I CB -0.955 37.088 38.000 0.072 0.000 1.058 63 I HN 0.216 nan 8.210 nan 0.000 0.410 64 A N 0.443 123.331 122.820 0.113 0.000 1.917 64 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 64 A C 2.194 179.802 177.584 0.041 0.000 1.182 64 A CA 2.403 54.471 52.037 0.052 0.000 0.633 64 A CB -1.094 17.931 19.000 0.041 0.000 0.819 64 A HN 0.570 nan 8.150 nan 0.000 0.448 65 H N 0.265 119.326 119.070 -0.015 0.000 2.319 65 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 65 H C 2.213 177.504 175.328 -0.062 0.000 1.092 65 H CA 2.318 58.327 56.048 -0.066 0.000 1.302 65 H CB -0.156 29.547 29.762 -0.098 0.000 1.373 65 H HN 0.526 nan 8.280 nan 0.000 0.497 66 R N 0.085 120.547 120.500 -0.063 0.000 2.081 66 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 66 R C 2.634 178.860 176.300 -0.123 0.000 1.131 66 R CA 1.520 57.557 56.100 -0.105 0.000 0.960 66 R CB -0.533 29.811 30.300 0.073 0.000 0.856 66 R HN 0.329 nan 8.270 nan 0.000 0.436 67 L N 0.576 121.752 121.223 -0.078 0.000 1.989 67 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 67 L C 2.739 179.512 176.870 -0.161 0.000 1.071 67 L CA 1.673 56.460 54.840 -0.089 0.000 0.749 67 L CB -1.218 40.803 42.059 -0.063 0.000 0.890 67 L HN 0.395 nan 8.230 nan 0.000 0.431 68 G N 0.064 108.730 108.800 -0.224 0.000 2.505 68 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 68 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 68 G C 1.492 176.183 174.900 -0.348 0.000 1.145 68 G CA 0.651 45.547 45.100 -0.340 0.000 0.761 68 G HN 0.150 nan 8.290 nan 0.000 0.571 69 L N 0.660 121.693 121.223 -0.316 0.000 2.275 69 L HA 0.266 4.606 4.340 -0.000 0.000 0.215 69 L C 1.523 178.303 176.870 -0.150 0.000 1.119 69 L CA 0.002 54.697 54.840 -0.242 0.000 0.790 69 L CB -0.482 41.422 42.059 -0.259 0.000 0.919 69 L HN 0.169 nan 8.230 nan 0.000 0.443 70 I N 2.877 123.371 120.570 -0.126 0.000 2.662 70 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 70 I C -1.648 174.430 176.117 -0.065 0.000 1.161 70 I CA -1.163 60.095 61.300 -0.070 0.000 1.415 70 I CB 0.236 38.206 38.000 -0.049 0.000 1.385 70 I HN 0.070 nan 8.210 nan 0.000 0.552 71 P HA 0.197 nan 4.420 nan 0.000 0.271 71 P C -1.003 176.300 177.300 0.004 0.000 1.220 71 P CA 0.075 63.167 63.100 -0.012 0.000 0.768 71 P CB 0.940 32.645 31.700 0.007 0.000 0.848 72 L N 1.743 122.972 121.223 0.011 0.000 2.341 72 L HA 0.390 4.730 4.340 -0.000 0.000 0.267 72 L C 0.634 177.536 176.870 0.052 0.000 1.009 72 L CA -1.354 53.502 54.840 0.027 0.000 0.819 72 L CB 1.748 43.810 42.059 0.005 0.000 1.323 72 L HN 0.305 nan 8.230 nan 0.000 0.425 73 Q N 0.701 120.548 119.800 0.078 0.000 2.369 73 Q HA 0.051 4.391 4.340 -0.000 0.000 0.295 73 Q C -0.186 175.857 176.000 0.071 0.000 1.075 73 Q CA 0.778 56.636 55.803 0.093 0.000 0.941 73 Q CB 0.795 29.631 28.738 0.163 0.000 1.260 73 Q HN 0.624 nan 8.270 nan 0.000 0.417 74 S N 2.967 118.707 115.700 0.066 0.000 3.067 74 S HA 0.085 4.555 4.470 -0.000 0.000 0.253 74 S C 0.654 175.280 174.600 0.044 0.000 0.942 74 S CA -0.156 58.079 58.200 0.058 0.000 1.197 74 S CB -0.164 63.079 63.200 0.072 0.000 1.143 74 S HN 0.794 nan 8.310 nan 0.000 0.638 75 M N 1.987 121.613 119.600 0.044 0.000 2.065 75 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 75 M C 0.340 176.652 176.300 0.021 0.000 1.071 75 M CA 1.815 57.135 55.300 0.032 0.000 1.109 75 M CB -0.008 32.612 32.600 0.033 0.000 1.313 75 M HN 0.018 nan 8.290 nan 0.000 0.408 76 D N 0.656 121.070 120.400 0.023 0.000 2.400 76 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 76 D C 1.409 177.707 176.300 -0.004 0.000 1.184 76 D CA 0.163 54.169 54.000 0.010 0.000 0.853 76 D CB -0.094 40.716 40.800 0.017 0.000 0.944 76 D HN 0.367 nan 8.370 nan 0.000 0.501 77 I N 0.819 121.386 120.570 -0.006 0.000 2.567 77 I HA -0.179 3.991 4.170 -0.000 0.000 0.257 77 I C 1.759 177.834 176.117 -0.069 0.000 1.184 77 I CA 1.029 62.312 61.300 -0.028 0.000 1.451 77 I CB -0.319 37.673 38.000 -0.013 0.000 1.089 77 I HN 0.077 nan 8.210 nan 0.000 0.441 78 E N 0.400 120.567 120.200 -0.054 0.000 2.472 78 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 78 E C 1.119 177.678 176.600 -0.069 0.000 1.046 78 E CA 0.360 56.718 56.400 -0.070 0.000 0.871 78 E CB 0.036 29.710 29.700 -0.043 0.000 0.806 78 E HN 0.655 nan 8.360 nan 0.000 0.533 79 Q N 0.343 120.111 119.800 -0.053 0.000 2.141 79 Q HA 0.249 4.589 4.340 -0.000 0.000 0.248 79 Q C -0.482 175.493 176.000 -0.041 0.000 0.834 79 Q CA -0.286 55.492 55.803 -0.041 0.000 1.096 79 Q CB 0.362 29.088 28.738 -0.020 0.000 1.189 79 Q HN -0.006 nan 8.270 nan 0.000 0.471 80 L N 0.492 121.674 121.223 -0.069 0.000 2.386 80 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 80 L C -0.700 176.098 176.870 -0.120 0.000 0.993 80 L CA -0.421 54.381 54.840 -0.063 0.000 0.819 80 L CB 2.111 44.140 42.059 -0.049 0.000 1.294 80 L HN 0.118 nan 8.230 nan 0.000 0.414 81 E N 2.647 122.798 120.200 -0.082 0.000 2.322 81 E HA 0.210 4.560 4.350 -0.000 0.000 0.257 81 E C -1.296 175.251 176.600 -0.088 0.000 1.155 81 E CA -0.604 55.729 56.400 -0.111 0.000 0.936 81 E CB 0.864 30.547 29.700 -0.029 0.000 1.130 81 E HN 0.554 nan 8.360 nan 0.000 0.465 82 Y N 0.627 120.897 120.300 -0.050 0.000 2.336 82 Y HA -0.007 4.543 4.550 -0.000 0.000 0.335 82 Y C 1.564 177.428 175.900 -0.059 0.000 1.046 82 Y CA -0.466 57.592 58.100 -0.070 0.000 1.198 82 Y CB 1.201 39.602 38.460 -0.098 0.000 1.182 82 Y HN 0.538 nan 8.280 nan 0.000 0.502 83 S N 2.635 118.417 115.700 0.135 0.000 2.392 83 S HA -0.281 4.189 4.470 -0.000 0.000 0.232 83 S C 1.945 176.557 174.600 0.021 0.000 1.041 83 S CA 1.885 60.130 58.200 0.074 0.000 1.026 83 S CB -0.244 63.008 63.200 0.086 0.000 0.845 83 S HN 0.724 nan 8.310 nan 0.000 0.465 84 R N 0.695 121.197 120.500 0.003 0.000 2.328 84 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 84 R C 0.418 176.659 176.300 -0.098 0.000 1.056 84 R CA 1.379 57.446 56.100 -0.056 0.000 1.016 84 R CB -0.184 30.060 30.300 -0.093 0.000 0.872 84 R HN 0.246 nan 8.270 nan 0.000 0.471 85 D N -0.237 120.114 120.400 -0.082 0.000 2.479 85 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 85 D C -0.072 176.035 176.300 -0.321 0.000 1.104 85 D CA -0.131 53.759 54.000 -0.183 0.000 0.849 85 D CB 0.256 41.023 40.800 -0.055 0.000 1.072 85 D HN 0.154 nan 8.370 nan 0.000 0.502 86 C N 1.094 120.297 119.300 -0.163 0.000 2.637 86 C HA 0.137 4.597 4.460 -0.000 0.000 0.418 86 C C 1.367 176.256 174.990 -0.167 0.000 1.319 86 C CA -0.294 58.670 59.018 -0.089 0.000 1.949 86 C CB -1.137 26.613 27.740 0.017 0.000 2.639 86 C HN 0.136 nan 8.230 nan 0.000 0.594 87 F N 4.108 124.071 119.950 0.021 0.000 2.795 87 F HA 0.135 4.662 4.527 -0.000 0.000 0.303 87 F C 1.793 177.600 175.800 0.011 0.000 1.186 87 F CA -0.200 57.809 58.000 0.015 0.000 1.415 87 F CB -0.904 38.102 39.000 0.010 0.000 1.106 87 F HN 0.754 nan 8.300 nan 0.000 0.558 88 C N -0.756 118.618 119.300 0.122 0.000 2.480 88 C HA 0.388 4.848 4.460 -0.000 0.000 0.358 88 C C 0.514 175.530 174.990 0.044 0.000 1.309 88 C CA -1.139 57.924 59.018 0.076 0.000 2.465 88 C CB 0.701 28.470 27.740 0.047 0.000 2.379 88 C HN 0.510 nan 8.230 nan 0.000 0.642 89 E N 1.449 121.662 120.200 0.021 0.000 2.194 89 E HA 0.249 4.599 4.350 -0.000 0.000 0.284 89 E C 0.275 176.872 176.600 -0.006 0.000 1.035 89 E CA 0.143 56.549 56.400 0.011 0.000 0.836 89 E CB 0.414 30.115 29.700 0.002 0.000 1.070 89 E HN 0.869 nan 8.360 nan 0.000 0.401 90 D N 1.974 122.389 120.400 0.024 0.000 4.352 90 D HA -0.267 4.373 4.640 -0.000 0.000 0.135 90 D C -0.517 175.853 176.300 0.115 0.000 0.758 90 D CA 2.178 56.221 54.000 0.071 0.000 1.133 90 D CB -0.946 39.882 40.800 0.047 0.000 0.571 90 D HN 0.841 nan 8.370 nan 0.000 0.555 91 H N 0.266 119.351 119.070 0.025 0.000 2.824 91 H HA 0.745 5.301 4.556 -0.000 0.000 0.345 91 H C 0.581 175.926 175.328 0.028 0.000 1.252 91 H CA -0.023 56.042 56.048 0.028 0.000 1.246 91 H CB 1.292 31.073 29.762 0.031 0.000 1.908 91 H HN 0.962 nan 8.280 nan 0.000 0.601 92 C N -1.552 117.838 119.300 0.150 0.000 3.260 92 C HA 0.270 4.730 4.460 -0.000 0.000 0.366 92 C C -0.015 175.036 174.990 0.102 0.000 1.537 92 C CA -0.647 58.415 59.018 0.075 0.000 1.160 92 C CB 0.928 28.693 27.740 0.041 0.000 1.760 92 C HN 0.849 nan 8.230 nan 0.000 0.432 93 D N -0.011 120.428 120.400 0.064 0.000 2.325 93 D HA 0.073 4.713 4.640 -0.000 0.000 0.234 93 D C 0.944 177.269 176.300 0.042 0.000 1.122 93 D CA 0.431 54.462 54.000 0.052 0.000 0.850 93 D CB 0.226 41.048 40.800 0.037 0.000 0.921 93 D HN 0.493 nan 8.370 nan 0.000 0.513 94 K N -0.116 120.314 120.400 0.049 0.000 2.399 94 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 94 K C 1.404 178.026 176.600 0.036 0.000 1.103 94 K CA 0.269 56.580 56.287 0.041 0.000 0.986 94 K CB 0.689 33.219 32.500 0.051 0.000 0.952 94 K HN 0.193 nan 8.250 nan 0.000 0.541 95 C N -0.873 118.459 119.300 0.053 0.000 3.657 95 C HA 0.447 4.907 4.460 -0.000 0.000 0.291 95 C C 0.380 175.410 174.990 0.067 0.000 1.572 95 C CA -0.474 58.576 59.018 0.053 0.000 1.818 95 C CB -0.767 27.014 27.740 0.068 0.000 2.903 95 C HN 0.172 nan 8.230 nan 0.000 0.632 96 S N -0.274 115.466 115.700 0.067 0.000 2.752 96 S HA 0.866 5.336 4.470 -0.000 0.000 0.284 96 S C -1.556 173.063 174.600 0.032 0.000 1.189 96 S CA -0.396 57.835 58.200 0.053 0.000 0.835 96 S CB 1.586 64.820 63.200 0.058 0.000 1.192 96 S HN 0.706 nan 8.310 nan 0.000 0.506 97 V N 0.978 120.895 119.914 0.005 0.000 2.653 97 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 97 V C -1.122 174.956 176.094 -0.026 0.000 1.097 97 V CA -0.647 61.646 62.300 -0.012 0.000 0.908 97 V CB 1.529 33.330 31.823 -0.038 0.000 1.024 97 V HN 0.858 nan 8.190 nan 0.000 0.435 98 V N 6.045 125.953 119.914 -0.009 0.000 2.370 98 V HA 0.541 4.661 4.120 -0.000 0.000 0.279 98 V C -0.070 176.015 176.094 -0.015 0.000 1.029 98 V CA -0.406 61.886 62.300 -0.013 0.000 0.870 98 V CB 1.445 33.286 31.823 0.031 0.000 0.984 98 V HN 0.643 nan 8.190 nan 0.000 0.451 99 L N 3.723 124.932 121.223 -0.023 0.000 2.334 99 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 99 L C 0.072 176.939 176.870 -0.005 0.000 1.013 99 L CA -0.415 54.416 54.840 -0.016 0.000 0.816 99 L CB 2.143 44.188 42.059 -0.023 0.000 1.278 99 L HN 0.497 nan 8.230 nan 0.000 0.431 100 T N 2.625 117.181 114.554 0.004 0.000 2.855 100 T HA 0.628 4.978 4.350 -0.000 0.000 0.281 100 T C -0.855 173.854 174.700 0.014 0.000 1.007 100 T CA -0.387 61.719 62.100 0.010 0.000 1.009 100 T CB 2.110 70.986 68.868 0.014 0.000 0.983 100 T HN 0.257 nan 8.240 nan 0.000 0.455 101 L N 3.201 124.432 121.223 0.014 0.000 2.381 101 L HA 0.524 4.864 4.340 -0.000 0.000 0.274 101 L C -1.176 175.708 176.870 0.023 0.000 0.988 101 L CA -0.149 54.703 54.840 0.019 0.000 0.824 101 L CB 1.697 43.764 42.059 0.013 0.000 1.263 101 L HN 0.639 nan 8.230 nan 0.000 0.410 102 Q N 4.281 124.100 119.800 0.032 0.000 2.271 102 Q HA 0.872 5.212 4.340 -0.000 0.000 0.268 102 Q C -1.437 174.597 176.000 0.057 0.000 1.021 102 Q CA -0.802 55.025 55.803 0.039 0.000 0.802 102 Q CB 2.448 31.205 28.738 0.031 0.000 1.282 102 Q HN 0.769 nan 8.270 nan 0.000 0.431 103 A N 2.283 125.149 122.820 0.077 0.000 2.488 103 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 103 A C -2.054 175.636 177.584 0.176 0.000 1.044 103 A CA -0.476 51.619 52.037 0.096 0.000 0.693 103 A CB 1.214 20.240 19.000 0.043 0.000 1.272 103 A HN 0.593 nan 8.150 nan 0.000 0.402 104 F N 1.803 121.749 119.950 -0.007 0.000 2.540 104 F HA 0.655 5.182 4.527 -0.000 0.000 0.317 104 F C 0.602 176.396 175.800 -0.010 0.000 1.104 104 F CA -0.596 57.399 58.000 -0.009 0.000 0.913 104 F CB 1.963 40.961 39.000 -0.004 0.000 1.170 104 F HN 0.762 nan 8.300 nan 0.000 0.450 105 G N 4.194 112.577 108.800 -0.695 0.000 2.389 105 G HA2 0.238 4.198 3.960 -0.000 0.000 0.287 105 G HA3 0.238 4.198 3.960 -0.000 0.000 0.287 105 G C 0.173 174.610 174.900 -0.771 0.000 1.126 105 G CA -0.048 44.715 45.100 -0.563 0.000 1.073 105 G HN 0.825 nan 8.290 nan 0.000 0.429 106 E N 2.023 122.036 120.200 -0.312 0.000 2.052 106 E HA 0.039 4.389 4.350 -0.000 0.000 0.192 106 E C 2.068 178.614 176.600 -0.090 0.000 0.958 106 E CA 0.651 56.980 56.400 -0.117 0.000 0.835 106 E CB 0.077 29.813 29.700 0.060 0.000 0.811 106 E HN 0.535 nan 8.360 nan 0.000 0.462 107 S N 0.144 115.809 115.700 -0.059 0.000 2.596 107 S HA 0.105 4.575 4.470 -0.000 0.000 0.260 107 S C 0.556 175.117 174.600 -0.065 0.000 1.336 107 S CA -0.341 57.834 58.200 -0.042 0.000 0.993 107 S CB 0.905 64.091 63.200 -0.022 0.000 0.923 107 S HN 0.246 nan 8.310 nan 0.000 0.567 108 E N 0.371 120.544 120.200 -0.045 0.000 2.370 108 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 108 E C -0.039 176.537 176.600 -0.040 0.000 1.057 108 E CA -0.102 56.270 56.400 -0.047 0.000 1.011 108 E CB 0.052 29.733 29.700 -0.033 0.000 1.132 108 E HN 0.733 nan 8.360 nan 0.000 0.450 109 S N -0.416 115.260 115.700 -0.039 0.000 2.661 109 S HA 0.108 4.578 4.470 -0.000 0.000 0.245 109 S C -0.082 174.498 174.600 -0.033 0.000 1.117 109 S CA -0.591 57.592 58.200 -0.029 0.000 1.091 109 S CB 0.350 63.541 63.200 -0.016 0.000 0.887 109 S HN 0.011 nan 8.310 nan 0.000 0.491 110 T N 1.956 116.480 114.554 -0.051 0.000 0.844 110 T HA -0.158 4.192 4.350 -0.000 0.000 0.740 110 T C -0.154 174.516 174.700 -0.051 0.000 0.987 110 T CA 0.904 62.969 62.100 -0.058 0.000 3.913 110 T CB -1.105 67.734 68.868 -0.048 0.000 2.211 110 T HN 0.594 nan 8.240 nan 0.000 0.385 111 T N 6.003 120.515 114.554 -0.069 0.000 2.767 111 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 111 T C 0.729 175.381 174.700 -0.080 0.000 0.963 111 T CA -0.639 61.430 62.100 -0.052 0.000 1.019 111 T CB 0.643 69.477 68.868 -0.057 0.000 0.923 111 T HN 0.545 nan 8.240 nan 0.000 0.468 112 N N 1.305 119.956 118.700 -0.081 0.000 2.508 112 N HA 0.513 5.253 4.740 -0.000 0.000 0.285 112 N C -1.021 174.300 175.510 -0.314 0.000 1.144 112 N CA -0.702 52.199 53.050 -0.249 0.000 0.978 112 N CB 1.367 39.644 38.487 -0.351 0.000 1.180 112 N HN 0.230 nan 8.380 nan 0.000 0.484 113 V N 2.986 122.645 119.914 -0.425 0.000 2.326 113 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 113 V C -0.988 174.888 176.094 -0.364 0.000 1.015 113 V CA -0.564 61.576 62.300 -0.266 0.000 0.823 113 V CB -0.203 31.539 31.823 -0.135 0.000 1.009 113 V HN 0.555 nan 8.190 nan 0.000 0.436 114 Y N 1.810 122.112 120.300 0.004 0.000 2.519 114 Y HA 0.311 4.861 4.550 -0.000 0.000 0.324 114 Y C 1.815 177.719 175.900 0.006 0.000 1.214 114 Y CA -0.213 57.890 58.100 0.004 0.000 1.260 114 Y CB 1.342 39.805 38.460 0.006 0.000 1.311 114 Y HN 0.586 nan 8.280 nan 0.000 0.505 115 S N 0.150 115.960 115.700 0.183 0.000 2.474 115 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 115 S C 1.524 176.182 174.600 0.097 0.000 0.997 115 S CA 1.184 59.443 58.200 0.098 0.000 0.949 115 S CB -0.531 62.711 63.200 0.070 0.000 0.766 115 S HN 0.777 nan 8.310 nan 0.000 0.517 116 K N 0.675 121.149 120.400 0.123 0.000 2.515 116 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 116 K C 0.325 176.974 176.600 0.081 0.000 1.038 116 K CA 1.426 57.761 56.287 0.079 0.000 0.967 116 K CB -0.212 32.310 32.500 0.037 0.000 0.780 116 K HN 0.224 nan 8.250 nan 0.000 0.483 117 D N 0.952 121.412 120.400 0.099 0.000 2.350 117 D HA 0.098 4.738 4.640 -0.000 0.000 0.213 117 D C 0.427 176.760 176.300 0.056 0.000 1.031 117 D CA 0.130 54.178 54.000 0.079 0.000 0.861 117 D CB 0.122 40.976 40.800 0.089 0.000 0.926 117 D HN 0.174 nan 8.370 nan 0.000 0.520 118 L N 0.811 122.063 121.223 0.049 0.000 2.483 118 L HA 0.121 4.461 4.340 -0.000 0.000 0.276 118 L C 0.003 176.894 176.870 0.035 0.000 1.213 118 L CA 0.045 54.904 54.840 0.032 0.000 0.843 118 L CB 0.834 42.906 42.059 0.021 0.000 1.107 118 L HN -0.239 nan 8.230 nan 0.000 0.487 119 V N 4.616 124.545 119.914 0.024 0.000 2.419 119 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 119 V C 0.222 176.323 176.094 0.011 0.000 1.017 119 V CA -0.530 61.786 62.300 0.026 0.000 0.844 119 V CB 1.571 33.410 31.823 0.028 0.000 1.011 119 V HN 0.484 nan 8.190 nan 0.000 0.429 120 I N 4.678 125.249 120.570 0.002 0.000 2.742 120 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 120 I C 1.157 177.273 176.117 -0.002 0.000 1.186 120 I CA 0.575 61.861 61.300 -0.024 0.000 1.417 120 I CB 0.752 38.711 38.000 -0.068 0.000 1.377 120 I HN 0.381 nan 8.210 nan 0.000 0.556 121 V N 4.540 124.454 119.914 0.000 0.000 2.922 121 V HA -0.054 4.066 4.120 -0.000 0.000 0.242 121 V C 1.271 177.374 176.094 0.014 0.000 1.094 121 V CA 0.909 63.216 62.300 0.012 0.000 1.106 121 V CB 0.494 32.328 31.823 0.017 0.000 0.799 121 V HN 0.914 nan 8.190 nan 0.000 0.474 122 S N 1.023 116.731 115.700 0.012 0.000 2.606 122 S HA 0.075 4.545 4.470 -0.000 0.000 0.257 122 S C 0.038 174.645 174.600 0.012 0.000 1.327 122 S CA -0.139 58.072 58.200 0.020 0.000 0.984 122 S CB 0.301 63.518 63.200 0.028 0.000 0.941 122 S HN 0.454 nan 8.310 nan 0.000 0.576 123 N N 0.562 119.272 118.700 0.017 0.000 2.437 123 N HA 0.256 4.996 4.740 -0.000 0.000 0.243 123 N C 0.779 176.296 175.510 0.012 0.000 1.041 123 N CA -0.344 52.715 53.050 0.015 0.000 0.940 123 N CB -0.076 38.421 38.487 0.018 0.000 1.133 123 N HN 0.665 nan 8.380 nan 0.000 0.506 124 L N 3.044 124.271 121.223 0.007 0.000 2.261 124 L HA -0.122 4.218 4.340 -0.000 0.000 0.216 124 L C 0.716 177.595 176.870 0.015 0.000 1.114 124 L CA 0.493 55.335 54.840 0.003 0.000 0.777 124 L CB -0.454 41.612 42.059 0.011 0.000 0.910 124 L HN 0.760 nan 8.230 nan 0.000 0.440 125 M N -0.510 119.101 119.600 0.019 0.000 2.537 125 M HA -0.199 4.281 4.480 -0.000 0.000 0.205 125 M C 1.018 177.331 176.300 0.021 0.000 0.450 125 M CA 0.778 56.089 55.300 0.019 0.000 0.553 125 M CB -2.760 29.850 32.600 0.016 0.000 2.046 125 M HN 0.512 nan 8.290 nan 0.000 0.797 126 G N 1.279 110.095 108.800 0.028 0.000 2.258 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.274 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.274 126 G C 0.175 175.095 174.900 0.033 0.000 1.021 126 G CA 1.071 46.190 45.100 0.032 0.000 0.798 126 G HN 0.846 nan 8.290 nan 0.000 0.507 127 R N -1.054 119.467 120.500 0.036 0.000 2.514 127 R HA 0.544 4.884 4.340 -0.000 0.000 0.301 127 R C -0.456 175.879 176.300 0.059 0.000 0.962 127 R CA -1.175 54.946 56.100 0.035 0.000 0.882 127 R CB 0.950 31.263 30.300 0.021 0.000 1.143 127 R HN 0.010 nan 8.270 nan 0.000 0.452 128 N N 3.160 121.900 118.700 0.067 0.000 2.416 128 N HA 0.179 4.919 4.740 -0.000 0.000 0.271 128 N C -0.942 174.630 175.510 0.103 0.000 1.245 128 N CA 0.088 53.205 53.050 0.111 0.000 0.940 128 N CB 0.096 38.630 38.487 0.079 0.000 1.175 128 N HN 0.714 nan 8.380 nan 0.000 0.483 129 I N 1.032 121.667 120.570 0.109 0.000 2.785 129 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 129 I C -0.151 175.905 176.117 -0.102 0.000 1.446 129 I CA -0.479 60.837 61.300 0.026 0.000 1.028 129 I CB 1.351 39.352 38.000 0.003 0.000 1.349 129 I HN 0.596 nan 8.210 nan 0.000 0.438 130 G N 6.194 114.954 108.800 -0.066 0.000 2.374 130 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.289 130 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.289 130 G C -0.701 174.035 174.900 -0.273 0.000 1.004 130 G CA 0.015 45.038 45.100 -0.127 0.000 1.292 130 G HN 0.772 nan 8.290 nan 0.000 0.502 131 H N 0.553 119.631 119.070 0.014 0.000 2.823 131 H HA 0.289 4.845 4.556 -0.000 0.000 0.332 131 H C -2.411 172.923 175.328 0.011 0.000 0.980 131 H CA -1.875 54.181 56.048 0.012 0.000 1.286 131 H CB 2.141 31.910 29.762 0.012 0.000 1.541 131 H HN 0.116 nan 8.280 nan 0.000 0.521 132 P HA -0.100 nan 4.420 nan 0.000 0.253 132 P C 0.426 177.773 177.300 0.078 0.000 1.159 132 P CA 0.587 63.732 63.100 0.074 0.000 0.779 132 P CB 0.198 31.938 31.700 0.067 0.000 0.745 133 I N 5.400 126.007 120.570 0.061 0.000 2.556 133 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 133 I C 0.756 176.894 176.117 0.034 0.000 1.114 133 I CA 0.418 61.746 61.300 0.048 0.000 1.418 133 I CB 0.194 38.219 38.000 0.042 0.000 1.394 133 I HN 0.244 nan 8.210 nan 0.000 0.552 134 I N 6.787 127.371 120.570 0.023 0.000 2.468 134 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 134 I C 0.222 176.341 176.117 0.004 0.000 1.039 134 I CA -0.279 61.028 61.300 0.011 0.000 1.074 134 I CB 1.667 39.667 38.000 0.000 0.000 1.228 134 I HN 0.581 nan 8.210 nan 0.000 0.436 135 Q N 2.014 121.817 119.800 0.006 0.000 2.189 135 Q HA 0.131 4.471 4.340 -0.000 0.000 0.223 135 Q C 0.226 176.226 176.000 -0.001 0.000 0.828 135 Q CA -0.398 55.407 55.803 0.004 0.000 0.967 135 Q CB 0.868 29.613 28.738 0.011 0.000 1.139 135 Q HN 0.600 nan 8.270 nan 0.000 0.497 136 D N 1.759 122.155 120.400 -0.007 0.000 2.278 136 D HA -0.125 4.514 4.640 -0.000 0.000 0.234 136 D C 0.848 177.136 176.300 -0.020 0.000 1.344 136 D CA 0.775 54.766 54.000 -0.016 0.000 0.892 136 D CB 0.863 41.640 40.800 -0.039 0.000 1.204 136 D HN 0.046 nan 8.370 nan 0.000 0.489 137 K N 0.136 120.521 120.400 -0.024 0.000 2.190 137 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 137 K C 1.546 178.125 176.600 -0.036 0.000 1.045 137 K CA 0.360 56.634 56.287 -0.022 0.000 0.976 137 K CB 0.051 32.542 32.500 -0.015 0.000 0.849 137 K HN 0.327 nan 8.250 nan 0.000 0.468 138 E N -0.008 120.161 120.200 -0.052 0.000 2.427 138 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 138 E C 0.363 176.903 176.600 -0.102 0.000 1.028 138 E CA 0.466 56.821 56.400 -0.074 0.000 0.864 138 E CB 0.301 29.947 29.700 -0.090 0.000 0.813 138 E HN 0.575 nan 8.360 nan 0.000 0.514 139 G N 2.192 110.936 108.800 -0.093 0.000 2.248 139 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 139 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 139 G C -0.463 174.344 174.900 -0.155 0.000 1.082 139 G CA -0.226 44.817 45.100 -0.095 0.000 0.863 139 G HN 0.200 nan 8.290 nan 0.000 0.495 140 N N 0.693 119.267 118.700 -0.211 0.000 2.813 140 N HA 0.374 5.114 4.740 -0.000 0.000 0.282 140 N C 0.828 176.294 175.510 -0.074 0.000 1.748 140 N CA 0.171 53.003 53.050 -0.363 0.000 0.860 140 N CB 1.071 38.952 38.487 -1.010 0.000 1.204 140 N HN 0.616 nan 8.380 nan 0.000 0.490 141 G N 0.782 109.584 108.800 0.004 0.000 2.138 141 G HA2 0.214 4.174 3.960 -0.000 0.000 0.263 141 G HA3 0.214 4.174 3.960 -0.000 0.000 0.263 141 G C 0.610 175.586 174.900 0.126 0.000 1.103 141 G CA 0.311 45.446 45.100 0.059 0.000 1.014 141 G HN 0.278 nan 8.290 nan 0.000 0.418 142 V N 1.750 121.739 119.914 0.124 0.000 3.627 142 V HA -0.229 3.891 4.120 -0.000 0.000 0.518 142 V C 0.128 176.326 176.094 0.173 0.000 0.682 142 V CA 0.390 62.762 62.300 0.119 0.000 2.073 142 V CB -0.513 31.348 31.823 0.064 0.000 2.489 142 V HN 1.120 nan 8.190 nan 0.000 0.513 143 L N 5.908 127.184 121.223 0.089 0.000 2.272 143 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 143 L C 0.669 177.496 176.870 -0.072 0.000 1.045 143 L CA 0.255 55.065 54.840 -0.049 0.000 0.842 143 L CB 0.520 42.551 42.059 -0.047 0.000 1.224 143 L HN 0.564 nan 8.230 nan 0.000 0.430 144 I N 2.873 123.383 120.570 -0.101 0.000 2.162 144 I HA -0.059 4.111 4.170 -0.000 0.000 0.238 144 I C 0.941 177.007 176.117 -0.084 0.000 1.076 144 I CA 0.987 62.250 61.300 -0.061 0.000 1.353 144 I CB -0.012 37.960 38.000 -0.047 0.000 1.063 144 I HN 0.667 nan 8.210 nan 0.000 0.408 145 C N -0.481 118.734 119.300 -0.142 0.000 3.321 145 C HA 0.459 4.919 4.460 -0.000 0.000 0.329 145 C C -1.625 173.261 174.990 -0.172 0.000 1.394 145 C CA -0.891 58.041 59.018 -0.142 0.000 1.291 145 C CB 1.736 29.407 27.740 -0.114 0.000 1.606 145 C HN 0.217 nan 8.230 nan 0.000 0.463 146 K N 2.256 122.567 120.400 -0.148 0.000 2.371 146 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 146 K C -1.362 175.167 176.600 -0.119 0.000 0.934 146 K CA -0.415 55.790 56.287 -0.138 0.000 0.798 146 K CB 1.769 34.196 32.500 -0.122 0.000 1.204 146 K HN 0.562 nan 8.250 nan 0.000 0.427 147 L N 1.382 122.536 121.223 -0.115 0.000 2.319 147 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 147 L C 0.539 177.336 176.870 -0.123 0.000 1.011 147 L CA -1.133 53.636 54.840 -0.119 0.000 0.818 147 L CB 1.729 43.710 42.059 -0.131 0.000 1.316 147 L HN 0.548 nan 8.230 nan 0.000 0.432 148 R N 0.292 120.714 120.500 -0.129 0.000 2.544 148 R HA 0.304 4.644 4.340 -0.000 0.000 0.205 148 R C 1.195 177.399 176.300 -0.160 0.000 1.324 148 R CA -0.513 55.515 56.100 -0.120 0.000 1.008 148 R CB 0.507 30.750 30.300 -0.095 0.000 2.138 148 R HN 0.546 nan 8.270 nan 0.000 0.514 149 K N -0.430 119.889 120.400 -0.135 0.000 1.975 149 K HA -0.148 4.172 4.320 -0.000 0.000 0.225 149 K C 1.074 177.515 176.600 -0.266 0.000 1.050 149 K CA 1.997 58.193 56.287 -0.152 0.000 0.992 149 K CB -0.556 31.887 32.500 -0.095 0.000 0.738 149 K HN 0.618 nan 8.250 nan 0.000 0.446 150 G N 1.553 110.209 108.800 -0.241 0.000 4.928 150 G HA2 0.168 4.128 3.960 -0.000 0.000 0.321 150 G HA3 0.168 4.128 3.960 -0.000 0.000 0.321 150 G C -0.841 173.909 174.900 -0.249 0.000 1.455 150 G CA -0.400 44.473 45.100 -0.379 0.000 1.081 150 G HN 0.170 nan 8.290 nan 0.000 0.569 151 Q N 0.456 120.077 119.800 -0.297 0.000 2.230 151 Q HA 0.440 4.780 4.340 -0.000 0.000 0.253 151 Q C -0.619 175.370 176.000 -0.017 0.000 0.919 151 Q CA -0.304 55.434 55.803 -0.109 0.000 0.908 151 Q CB 2.241 30.916 28.738 -0.105 0.000 1.245 151 Q HN 0.395 nan 8.270 nan 0.000 0.437 152 E N 1.116 121.380 120.200 0.106 0.000 2.244 152 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 152 E C -1.466 175.182 176.600 0.080 0.000 0.914 152 E CA -0.922 55.586 56.400 0.181 0.000 0.794 152 E CB 1.795 31.617 29.700 0.203 0.000 1.210 152 E HN 0.191 nan 8.360 nan 0.000 0.414 153 L N 2.240 123.510 121.223 0.078 0.000 2.611 153 L HA 0.323 4.663 4.340 -0.000 0.000 0.263 153 L C -1.683 175.211 176.870 0.040 0.000 0.969 153 L CA -0.083 54.780 54.840 0.038 0.000 0.894 153 L CB 1.262 43.330 42.059 0.015 0.000 1.229 153 L HN 0.343 nan 8.230 nan 0.000 0.416 154 K N 5.654 126.072 120.400 0.030 0.000 2.572 154 K HA 0.703 5.023 4.320 -0.000 0.000 0.244 154 K C -1.443 175.167 176.600 0.017 0.000 0.965 154 K CA -0.416 55.885 56.287 0.024 0.000 0.943 154 K CB 0.872 33.384 32.500 0.020 0.000 1.154 154 K HN 0.600 nan 8.250 nan 0.000 0.447 155 L N 1.225 122.457 121.223 0.014 0.000 2.271 155 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 155 L C -0.376 176.499 176.870 0.008 0.000 1.013 155 L CA -1.069 53.777 54.840 0.010 0.000 0.820 155 L CB 2.377 44.439 42.059 0.006 0.000 1.352 155 L HN 0.463 nan 8.230 nan 0.000 0.443 156 T N -0.294 114.262 114.554 0.004 0.000 3.355 156 T HA 0.344 4.694 4.350 -0.000 0.000 0.324 156 T C -0.802 173.891 174.700 -0.011 0.000 0.932 156 T CA -0.514 61.588 62.100 0.003 0.000 1.032 156 T CB 0.763 69.640 68.868 0.015 0.000 1.027 156 T HN 0.517 nan 8.240 nan 0.000 0.456 157 C N 2.137 121.422 119.300 -0.024 0.000 2.399 157 C HA 0.869 5.329 4.460 -0.000 0.000 0.348 157 C C 0.353 175.299 174.990 -0.074 0.000 1.183 157 C CA -0.852 58.137 59.018 -0.048 0.000 2.023 157 C CB 0.966 28.675 27.740 -0.051 0.000 2.361 157 C HN 0.704 nan 8.230 nan 0.000 0.521 158 V N 2.219 122.064 119.914 -0.114 0.000 2.325 158 V HA 0.559 4.679 4.120 -0.000 0.000 0.280 158 V C 0.457 176.485 176.094 -0.111 0.000 1.016 158 V CA -0.163 62.032 62.300 -0.176 0.000 0.818 158 V CB 0.900 32.486 31.823 -0.394 0.000 1.019 158 V HN 1.103 nan 8.190 nan 0.000 0.434 159 A N 5.873 128.654 122.820 -0.065 0.000 2.409 159 A HA 0.693 5.013 4.320 -0.000 0.000 0.262 159 A C 0.133 177.750 177.584 0.055 0.000 1.113 159 A CA -0.141 51.890 52.037 -0.011 0.000 0.790 159 A CB 0.380 19.372 19.000 -0.014 0.000 1.046 159 A HN 0.791 nan 8.150 nan 0.000 0.496 160 K N 1.288 121.791 120.400 0.172 0.000 2.395 160 K HA 0.407 4.727 4.320 -0.000 0.000 0.245 160 K C -0.614 176.204 176.600 0.364 0.000 1.017 160 K CA -0.969 55.455 56.287 0.229 0.000 0.852 160 K CB 2.162 34.798 32.500 0.227 0.000 1.311 160 K HN 0.677 nan 8.250 nan 0.000 0.452 161 K N 0.536 121.069 120.400 0.221 0.000 2.298 161 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 161 K C -0.382 176.193 176.600 -0.041 0.000 1.032 161 K CA 0.007 56.379 56.287 0.142 0.000 0.958 161 K CB 0.683 33.167 32.500 -0.026 0.000 0.978 161 K HN 0.785 nan 8.250 nan 0.000 0.472 162 G N 2.890 111.367 108.800 -0.538 0.000 2.600 162 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 162 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 162 G C -1.403 172.900 174.900 -0.995 0.000 1.408 162 G CA -0.915 43.194 45.100 -1.652 0.000 0.782 162 G HN 0.691 nan 8.290 nan 0.000 0.482 163 I N -3.174 116.973 120.570 -0.705 0.000 2.865 163 I HA 0.719 4.889 4.170 -0.000 0.000 0.302 163 I C 1.200 177.395 176.117 0.130 0.000 1.140 163 I CA -0.838 60.397 61.300 -0.108 0.000 1.021 163 I CB 2.046 39.998 38.000 -0.080 0.000 1.233 163 I HN 0.804 nan 8.210 nan 0.000 0.427 164 A N 3.325 126.259 122.820 0.191 0.000 2.054 164 A HA -0.213 4.107 4.320 -0.000 0.000 0.223 164 A C 2.071 179.737 177.584 0.136 0.000 1.169 164 A CA 2.044 54.197 52.037 0.193 0.000 0.655 164 A CB -0.729 18.342 19.000 0.119 0.000 0.812 164 A HN 0.866 nan 8.150 nan 0.000 0.462 165 K N -0.929 119.515 120.400 0.073 0.000 2.062 165 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 165 K C 2.008 178.644 176.600 0.060 0.000 1.051 165 K CA 1.381 57.690 56.287 0.036 0.000 0.941 165 K CB -0.139 32.355 32.500 -0.009 0.000 0.719 165 K HN 0.611 nan 8.250 nan 0.000 0.440 166 E N -0.701 119.546 120.200 0.079 0.000 2.152 166 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 166 E C 0.064 176.872 176.600 0.347 0.000 0.983 166 E CA 0.897 57.384 56.400 0.145 0.000 0.818 166 E CB 0.188 29.929 29.700 0.068 0.000 0.758 166 E HN 0.238 nan 8.360 nan 0.000 0.467 167 H N -3.188 116.092 119.070 0.350 0.000 3.094 167 H HA 0.304 4.860 4.556 -0.000 0.000 0.346 167 H C -0.215 175.266 175.328 0.255 0.000 1.238 167 H CA 0.236 56.465 56.048 0.302 0.000 1.209 167 H CB 1.353 31.299 29.762 0.306 0.000 1.911 167 H HN -0.080 nan 8.280 nan 0.000 0.540 168 A N 3.470 126.299 122.820 0.015 0.000 2.066 168 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 168 A C 2.005 179.729 177.584 0.232 0.000 1.157 168 A CA 1.323 53.422 52.037 0.104 0.000 0.670 168 A CB -0.522 18.454 19.000 -0.041 0.000 0.804 168 A HN 0.757 nan 8.150 nan 0.000 0.453 169 K N -1.548 119.126 120.400 0.456 0.000 2.152 169 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 169 K C 1.198 177.787 176.600 -0.017 0.000 1.048 169 K CA 1.286 57.594 56.287 0.035 0.000 0.933 169 K CB -0.319 31.967 32.500 -0.356 0.000 0.721 169 K HN 0.596 nan 8.250 nan 0.000 0.447 170 W N 2.634 124.002 121.300 0.113 0.000 3.377 170 W HA 0.217 4.877 4.660 -0.000 0.000 0.277 170 W C 0.388 176.942 176.519 0.060 0.000 1.311 170 W CA 0.176 57.563 57.345 0.070 0.000 1.703 170 W CB -0.438 29.069 29.460 0.078 0.000 1.095 170 W HN 0.147 nan 8.180 nan 0.000 0.715 171 G N 1.782 110.719 108.800 0.228 0.000 2.372 171 G HA2 0.264 4.224 3.960 -0.000 0.000 0.283 171 G HA3 0.264 4.224 3.960 -0.000 0.000 0.283 171 G C -1.408 173.561 174.900 0.116 0.000 1.177 171 G CA -0.680 44.511 45.100 0.152 0.000 0.842 171 G HN -0.114 nan 8.290 nan 0.000 0.503 172 P HA 0.112 nan 4.420 nan 0.000 0.244 172 P C 1.661 179.002 177.300 0.067 0.000 1.191 172 P CA 0.585 63.735 63.100 0.083 0.000 0.829 172 P CB 0.819 32.569 31.700 0.084 0.000 1.008 173 A N 0.968 123.828 122.820 0.067 0.000 1.902 173 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 173 A C 1.833 179.447 177.584 0.050 0.000 1.181 173 A CA 2.616 54.688 52.037 0.059 0.000 0.623 173 A CB -1.243 17.792 19.000 0.058 0.000 0.818 173 A HN 0.333 nan 8.150 nan 0.000 0.443 174 A N -2.001 120.846 122.820 0.044 0.000 4.785 174 A HA 0.091 4.411 4.320 -0.000 0.000 0.313 174 A C 0.972 178.575 177.584 0.031 0.000 1.980 174 A CA 2.026 54.084 52.037 0.035 0.000 0.726 174 A CB -1.758 17.262 19.000 0.034 0.000 1.312 174 A HN 2.409 nan 8.150 nan 0.000 0.384 175 A N -0.730 122.109 122.820 0.032 0.000 2.422 175 A HA 0.733 5.053 4.320 -0.000 0.000 0.302 175 A C -0.652 176.952 177.584 0.033 0.000 1.041 175 A CA 0.177 52.231 52.037 0.028 0.000 0.708 175 A CB 1.027 20.041 19.000 0.023 0.000 1.257 175 A HN 1.242 nan 8.150 nan 0.000 0.414 176 I N 2.694 123.285 120.570 0.036 0.000 2.411 176 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 176 I C 0.118 176.277 176.117 0.071 0.000 1.012 176 I CA -0.297 61.032 61.300 0.048 0.000 1.119 176 I CB 1.693 39.730 38.000 0.062 0.000 1.261 176 I HN 0.723 nan 8.210 nan 0.000 0.448 177 E N 5.868 126.103 120.200 0.059 0.000 2.392 177 E HA 0.400 4.750 4.350 -0.000 0.000 0.256 177 E C -1.014 175.707 176.600 0.200 0.000 1.145 177 E CA -0.162 56.290 56.400 0.087 0.000 0.929 177 E CB 1.584 31.300 29.700 0.028 0.000 0.998 177 E HN 0.462 nan 8.360 nan 0.000 0.442 178 F N 0.501 120.460 119.950 0.014 0.000 2.770 178 F HA 0.174 4.701 4.527 -0.000 0.000 0.334 178 F C -1.412 174.460 175.800 0.119 0.000 1.116 178 F CA -0.287 57.758 58.000 0.073 0.000 1.152 178 F CB 1.188 40.231 39.000 0.071 0.000 1.418 178 F HN 0.475 nan 8.300 nan 0.000 0.618 179 E N 4.782 125.047 120.200 0.109 0.000 2.383 179 E HA 0.572 4.921 4.350 -0.000 0.000 0.275 179 E C -2.055 174.648 176.600 0.173 0.000 0.918 179 E CA -0.879 55.592 56.400 0.118 0.000 0.764 179 E CB 2.829 32.519 29.700 -0.017 0.000 1.252 179 E HN 0.556 nan 8.360 nan 0.000 0.449 180 Y N 0.742 121.081 120.300 0.064 0.000 2.436 180 Y HA 0.426 4.976 4.550 -0.000 0.000 0.327 180 Y C -1.080 174.809 175.900 -0.017 0.000 1.138 180 Y CA -1.181 56.923 58.100 0.008 0.000 1.042 180 Y CB 1.128 39.520 38.460 -0.112 0.000 1.302 180 Y HN 0.599 nan 8.280 nan 0.000 0.439 181 D N 4.237 124.730 120.400 0.155 0.000 2.848 181 D HA -0.132 4.508 4.640 -0.000 0.000 0.245 181 D C -1.816 174.441 176.300 -0.071 0.000 1.122 181 D CA 0.831 54.875 54.000 0.074 0.000 0.769 181 D CB 0.061 40.921 40.800 0.101 0.000 1.025 181 D HN 0.492 nan 8.370 nan 0.000 0.423 182 P HA -0.167 nan 4.420 nan 0.000 0.216 182 P C 0.554 177.617 177.300 -0.394 0.000 1.154 182 P CA 1.407 64.275 63.100 -0.387 0.000 0.865 182 P CB -0.068 31.279 31.700 -0.588 0.000 0.789 183 W N 0.039 121.314 121.300 -0.042 0.000 2.381 183 W HA 0.320 4.980 4.660 -0.000 0.000 0.329 183 W C 1.026 177.555 176.519 0.017 0.000 1.157 183 W CA -0.697 56.645 57.345 -0.006 0.000 1.240 183 W CB -0.303 29.157 29.460 -0.000 0.000 1.199 183 W HN -0.191 nan 8.180 nan 0.000 0.579 184 N N 2.335 121.190 118.700 0.257 0.000 3.254 184 N HA 0.026 4.766 4.740 -0.000 0.000 0.308 184 N C 0.797 176.418 175.510 0.185 0.000 1.281 184 N CA 0.241 53.396 53.050 0.175 0.000 1.212 184 N CB -0.040 38.561 38.487 0.189 0.000 1.478 184 N HN 0.373 nan 8.380 nan 0.000 0.548 185 K N -0.132 120.386 120.400 0.197 0.000 2.097 185 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 185 K C 1.175 177.904 176.600 0.215 0.000 1.050 185 K CA 0.733 57.131 56.287 0.185 0.000 0.938 185 K CB 0.102 32.684 32.500 0.136 0.000 0.718 185 K HN 0.204 nan 8.250 nan 0.000 0.442 186 L N 1.549 122.851 121.223 0.133 0.000 2.456 186 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 186 L C 0.210 177.225 176.870 0.242 0.000 1.148 186 L CA 1.383 56.276 54.840 0.089 0.000 0.825 186 L CB -0.469 41.475 42.059 -0.192 0.000 0.937 186 L HN 0.138 nan 8.230 nan 0.000 0.450 187 K N -0.564 119.958 120.400 0.204 0.000 3.035 187 K HA -0.286 4.034 4.320 -0.000 0.000 0.262 187 K C 0.605 177.324 176.600 0.198 0.000 1.024 187 K CA 0.719 57.085 56.287 0.131 0.000 0.748 187 K CB -1.745 30.737 32.500 -0.030 0.000 1.247 187 K HN 0.577 nan 8.250 nan 0.000 0.482 188 H N -0.864 118.240 119.070 0.056 0.000 2.543 188 H HA 0.031 4.587 4.556 -0.000 0.000 0.269 188 H C 0.257 175.550 175.328 -0.059 0.000 1.005 188 H CA 0.372 56.451 56.048 0.052 0.000 1.146 188 H CB 0.561 30.413 29.762 0.150 0.000 1.353 188 H HN 0.173 nan 8.280 nan 0.000 0.595 189 T N -0.553 113.975 114.554 -0.043 0.000 2.821 189 T HA 0.087 4.437 4.350 -0.000 0.000 0.306 189 T C -1.381 173.178 174.700 -0.236 0.000 1.313 189 T CA -0.896 61.070 62.100 -0.223 0.000 1.012 189 T CB 2.801 71.366 68.868 -0.506 0.000 1.298 189 T HN 0.035 nan 8.240 nan 0.000 0.502 190 D N 0.880 121.147 120.400 -0.221 0.000 2.421 190 D HA 0.309 4.949 4.640 -0.000 0.000 0.254 190 D C -0.899 175.371 176.300 -0.050 0.000 1.238 190 D CA -0.431 53.517 54.000 -0.088 0.000 0.919 190 D CB 0.331 41.130 40.800 -0.001 0.000 1.152 190 D HN 0.388 nan 8.370 nan 0.000 0.552 191 Y N 1.104 121.423 120.300 0.032 0.000 2.683 191 Y HA 0.039 4.589 4.550 -0.000 0.000 0.340 191 Y C 0.563 176.752 175.900 0.481 0.000 1.245 191 Y CA -0.181 57.978 58.100 0.099 0.000 1.485 191 Y CB 0.618 39.009 38.460 -0.115 0.000 1.328 191 Y HN 0.402 nan 8.280 nan 0.000 0.603 192 W N 6.399 128.143 121.300 0.740 0.000 2.331 192 W HA 0.409 5.069 4.660 -0.000 0.000 0.306 192 W C -1.257 175.595 176.519 0.556 0.000 1.162 192 W CA -0.837 56.811 57.345 0.504 0.000 1.232 192 W CB 0.262 29.965 29.460 0.406 0.000 1.235 192 W HN 0.453 nan 8.180 nan 0.000 0.479 193 Y N 2.049 122.298 120.300 -0.085 0.000 2.665 193 Y HA 0.568 5.118 4.550 -0.000 0.000 0.336 193 Y C 0.289 175.875 175.900 -0.523 0.000 1.085 193 Y CA -1.263 56.762 58.100 -0.125 0.000 1.096 193 Y CB 1.531 40.010 38.460 0.032 0.000 1.301 193 Y HN 0.480 nan 8.280 nan 0.000 0.493 194 E N -0.774 119.414 120.200 -0.019 0.000 2.474 194 E HA 0.141 4.491 4.350 -0.000 0.000 0.215 194 E C 0.260 176.919 176.600 0.098 0.000 0.867 194 E CA 0.424 56.766 56.400 -0.098 0.000 1.135 194 E CB 0.851 30.552 29.700 0.002 0.000 1.147 194 E HN 0.903 nan 8.360 nan 0.000 0.534 195 Q N -0.939 119.007 119.800 0.244 0.000 2.039 195 Q HA 0.052 4.392 4.340 -0.000 0.000 0.153 195 Q C -0.998 175.024 176.000 0.037 0.000 0.617 195 Q CA -0.044 55.855 55.803 0.160 0.000 0.885 195 Q CB 1.046 29.825 28.738 0.067 0.000 1.090 195 Q HN -0.122 nan 8.270 nan 0.000 0.300 196 D N 0.216 120.623 120.400 0.011 0.000 2.505 196 D HA 0.173 4.813 4.640 -0.000 0.000 0.250 196 D C 0.297 176.595 176.300 -0.003 0.000 1.164 196 D CA 0.046 54.000 54.000 -0.077 0.000 0.870 196 D CB 1.629 42.408 40.800 -0.035 0.000 1.160 196 D HN 0.252 nan 8.370 nan 0.000 0.549 197 S N 2.029 117.698 115.700 -0.052 0.000 2.500 197 S HA -0.109 4.361 4.470 -0.000 0.000 0.239 197 S C 1.647 176.342 174.600 0.157 0.000 0.989 197 S CA 0.790 59.120 58.200 0.216 0.000 0.951 197 S CB 0.094 63.444 63.200 0.249 0.000 0.759 197 S HN 0.395 nan 8.310 nan 0.000 0.523 198 A N 1.654 124.497 122.820 0.038 0.000 2.030 198 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 198 A C 2.141 179.748 177.584 0.039 0.000 1.164 198 A CA 0.447 52.500 52.037 0.027 0.000 0.697 198 A CB -0.109 18.904 19.000 0.022 0.000 0.827 198 A HN 0.515 nan 8.150 nan 0.000 0.457 199 K N -0.449 119.970 120.400 0.032 0.000 2.323 199 K HA 0.066 4.386 4.320 -0.000 0.000 0.197 199 K C 1.405 178.011 176.600 0.010 0.000 1.043 199 K CA 0.871 57.171 56.287 0.020 0.000 0.997 199 K CB 0.199 32.706 32.500 0.012 0.000 0.807 199 K HN 0.519 nan 8.250 nan 0.000 0.497 200 E N -0.241 119.966 120.200 0.012 0.000 2.140 200 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 200 E C -0.273 176.238 176.600 -0.148 0.000 0.973 200 E CA 0.342 56.700 56.400 -0.070 0.000 0.829 200 E CB 0.191 29.848 29.700 -0.072 0.000 0.781 200 E HN 0.144 nan 8.360 nan 0.000 0.466 201 W N 2.178 123.442 121.300 -0.061 0.000 2.316 201 W HA 0.244 4.904 4.660 -0.000 0.000 0.311 201 W C -1.876 174.558 176.519 -0.142 0.000 1.217 201 W CA -2.071 55.197 57.345 -0.128 0.000 1.199 201 W CB 0.369 29.617 29.460 -0.352 0.000 1.202 201 W HN -0.042 nan 8.180 nan 0.000 0.528 202 P HA -0.060 nan 4.420 nan 0.000 0.273 202 P C -1.125 176.162 177.300 -0.022 0.000 1.258 202 P CA -0.175 62.954 63.100 0.049 0.000 0.802 202 P CB 0.449 32.182 31.700 0.055 0.000 1.040 203 Q N 0.024 119.780 119.800 -0.074 0.000 2.309 203 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 203 Q C -0.756 175.134 176.000 -0.183 0.000 1.023 203 Q CA -0.567 55.126 55.803 -0.184 0.000 0.758 203 Q CB 0.845 29.488 28.738 -0.158 0.000 1.247 203 Q HN 0.523 nan 8.270 nan 0.000 0.455 204 S N 2.481 118.031 115.700 -0.251 0.000 2.572 204 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 204 S C 0.969 175.448 174.600 -0.203 0.000 1.341 204 S CA -0.383 57.690 58.200 -0.211 0.000 1.043 204 S CB 1.474 64.522 63.200 -0.253 0.000 0.887 204 S HN 0.863 nan 8.310 nan 0.000 0.516 205 K N 2.091 122.419 120.400 -0.121 0.000 2.074 205 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 205 K C 1.369 177.939 176.600 -0.050 0.000 1.048 205 K CA 1.861 58.120 56.287 -0.046 0.000 0.926 205 K CB -0.390 32.107 32.500 -0.005 0.000 0.713 205 K HN 0.691 nan 8.250 nan 0.000 0.444 206 N N 0.641 119.210 118.700 -0.219 0.000 2.503 206 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 206 N C 1.599 176.928 175.510 -0.303 0.000 1.048 206 N CA 1.016 53.818 53.050 -0.414 0.000 0.905 206 N CB -0.584 37.344 38.487 -0.931 0.000 0.951 206 N HN 0.325 nan 8.380 nan 0.000 0.446 207 C N 0.645 119.764 119.300 -0.301 0.000 2.446 207 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 207 C C 2.591 177.691 174.990 0.184 0.000 1.275 207 C CA 0.105 58.944 59.018 -0.298 0.000 1.727 207 C CB -0.862 26.383 27.740 -0.825 0.000 2.010 207 C HN 0.526 nan 8.230 nan 0.000 0.486 208 E N -0.472 119.814 120.200 0.144 0.000 2.233 208 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 208 E C 0.619 177.263 176.600 0.073 0.000 1.004 208 E CA 1.406 57.880 56.400 0.125 0.000 0.819 208 E CB -0.096 29.637 29.700 0.054 0.000 0.738 208 E HN 0.803 nan 8.360 nan 0.000 0.478 209 Y N 0.167 120.532 120.300 0.108 0.000 2.537 209 Y HA 0.334 4.884 4.550 -0.000 0.000 0.303 209 Y C 0.039 176.066 175.900 0.210 0.000 1.176 209 Y CA 0.212 58.413 58.100 0.168 0.000 1.273 209 Y CB 0.421 39.041 38.460 0.267 0.000 1.110 209 Y HN -0.040 nan 8.280 nan 0.000 0.518 210 E N -0.595 119.804 120.200 0.332 0.000 2.390 210 E HA 0.181 4.531 4.350 -0.000 0.000 0.280 210 E C -1.565 175.191 176.600 0.260 0.000 0.992 210 E CA -0.769 55.823 56.400 0.320 0.000 0.790 210 E CB 1.407 31.349 29.700 0.403 0.000 1.248 210 E HN -0.033 nan 8.360 nan 0.000 0.447 211 D N 2.783 123.232 120.400 0.083 0.000 2.302 211 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 211 D C -2.105 173.966 176.300 -0.382 0.000 1.094 211 D CA -1.205 52.738 54.000 -0.096 0.000 0.897 211 D CB 1.305 42.056 40.800 -0.081 0.000 1.200 211 D HN 0.188 nan 8.370 nan 0.000 0.429 212 P HA -0.004 nan 4.420 nan 0.000 0.278 212 P C -1.749 175.201 177.300 -0.582 0.000 1.268 212 P CA -0.346 62.109 63.100 -1.076 0.000 0.813 212 P CB 0.031 31.254 31.700 -0.795 0.000 1.180 213 P HA 0.001 nan 4.420 nan 0.000 0.257 213 P C -0.747 176.475 177.300 -0.130 0.000 1.241 213 P CA 0.521 63.505 63.100 -0.194 0.000 0.816 213 P CB -0.020 31.620 31.700 -0.100 0.000 1.150 214 N N 1.688 120.297 118.700 -0.151 0.000 2.482 214 N HA -0.125 4.615 4.740 -0.000 0.000 0.288 214 N C 0.734 176.205 175.510 -0.064 0.000 1.319 214 N CA 0.922 53.912 53.050 -0.100 0.000 0.671 214 N CB -0.809 37.627 38.487 -0.084 0.000 0.911 214 N HN 0.342 nan 8.380 nan 0.000 0.531 215 E N 0.946 121.110 120.200 -0.059 0.000 2.664 215 E HA -0.311 4.039 4.350 -0.000 0.000 0.227 215 E C 1.659 178.249 176.600 -0.016 0.000 0.865 215 E CA 2.264 58.643 56.400 -0.035 0.000 1.109 215 E CB -0.727 28.954 29.700 -0.032 0.000 1.171 215 E HN 0.703 nan 8.360 nan 0.000 0.511 216 G N 1.393 110.185 108.800 -0.014 0.000 2.687 216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 216 G C -0.139 174.763 174.900 0.004 0.000 1.146 216 G CA 0.287 45.386 45.100 -0.002 0.000 0.787 216 G HN 0.154 nan 8.290 nan 0.000 0.532 217 D N 1.116 121.514 120.400 -0.003 0.000 2.424 217 D HA 0.275 4.915 4.640 -0.000 0.000 0.244 217 D C -1.461 174.856 176.300 0.029 0.000 1.134 217 D CA -0.960 53.039 54.000 -0.002 0.000 0.881 217 D CB 1.143 41.929 40.800 -0.022 0.000 1.191 217 D HN 0.069 nan 8.370 nan 0.000 0.445 218 P HA 0.046 nan 4.420 nan 0.000 0.278 218 P C -0.295 177.083 177.300 0.130 0.000 1.270 218 P CA -0.417 62.733 63.100 0.083 0.000 0.800 218 P CB 0.336 32.071 31.700 0.058 0.000 1.142 219 F N 0.846 120.823 119.950 0.045 0.000 2.424 219 F HA 0.165 4.692 4.527 -0.000 0.000 0.356 219 F C 0.341 176.141 175.800 0.001 0.000 1.110 219 F CA -1.156 56.876 58.000 0.053 0.000 1.161 219 F CB -0.084 38.982 39.000 0.109 0.000 1.115 219 F HN 0.094 nan 8.300 nan 0.000 0.507 220 D N 6.312 126.300 120.400 -0.687 0.000 2.441 220 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 220 D C 0.601 176.201 176.300 -1.167 0.000 1.257 220 D CA 0.115 53.663 54.000 -0.754 0.000 1.027 220 D CB -0.068 40.489 40.800 -0.405 0.000 1.084 220 D HN 0.623 nan 8.370 nan 0.000 0.514 221 Y N 1.582 121.361 120.300 -0.869 0.000 2.546 221 Y HA 0.212 4.762 4.550 -0.000 0.000 0.287 221 Y C 1.556 177.311 175.900 -0.241 0.000 1.158 221 Y CA 0.224 57.957 58.100 -0.611 0.000 1.307 221 Y CB -0.019 38.315 38.460 -0.209 0.000 1.036 221 Y HN 0.073 nan 8.280 nan 0.000 0.532 222 K N 0.687 120.976 120.400 -0.185 0.000 2.348 222 K HA 0.393 4.713 4.320 -0.000 0.000 0.194 222 K C 0.862 177.426 176.600 -0.059 0.000 1.052 222 K CA 0.350 56.617 56.287 -0.033 0.000 1.004 222 K CB 0.247 32.715 32.500 -0.054 0.000 0.873 222 K HN 0.249 nan 8.250 nan 0.000 0.523 223 A N 1.977 124.718 122.820 -0.131 0.000 2.498 223 A HA 0.035 4.355 4.320 -0.000 0.000 0.239 223 A C -0.064 177.502 177.584 -0.031 0.000 1.068 223 A CA 0.410 52.394 52.037 -0.088 0.000 0.766 223 A CB 0.280 19.209 19.000 -0.119 0.000 1.003 223 A HN 0.197 nan 8.150 nan 0.000 0.497 224 Q N -0.152 119.636 119.800 -0.019 0.000 2.814 224 Q HA 0.641 4.981 4.340 -0.000 0.000 0.283 224 Q C -0.336 175.634 176.000 -0.051 0.000 1.071 224 Q CA -0.897 54.910 55.803 0.007 0.000 0.849 224 Q CB 1.927 30.686 28.738 0.036 0.000 1.437 224 Q HN 0.901 nan 8.270 nan 0.000 0.492 225 A N 1.555 124.335 122.820 -0.067 0.000 2.350 225 A HA 0.275 4.595 4.320 -0.000 0.000 0.293 225 A C -0.828 176.619 177.584 -0.229 0.000 1.231 225 A CA -0.082 51.827 52.037 -0.213 0.000 0.883 225 A CB -0.074 18.680 19.000 -0.409 0.000 1.133 225 A HN 0.465 nan 8.150 nan 0.000 0.533 226 D N 1.112 121.333 120.400 -0.299 0.000 2.374 226 D HA 0.631 5.271 4.640 -0.000 0.000 0.239 226 D C -0.451 175.529 176.300 -0.534 0.000 0.991 226 D CA 0.474 54.319 54.000 -0.257 0.000 0.960 226 D CB 1.650 42.383 40.800 -0.111 0.000 1.284 226 D HN 0.596 nan 8.370 nan 0.000 0.512 227 T N 0.494 114.801 114.554 -0.411 0.000 0.559 227 T HA -0.175 4.175 4.350 -0.000 0.000 0.772 227 T C -0.946 173.228 174.700 -0.877 0.000 0.992 227 T CA 0.289 62.114 62.100 -0.458 0.000 4.066 227 T CB -1.105 67.569 68.868 -0.324 0.000 2.296 227 T HN 0.252 nan 8.240 nan 0.000 0.396 228 F N 2.088 121.818 119.950 -0.366 0.000 2.569 228 F HA 0.551 5.078 4.527 -0.000 0.000 0.312 228 F C -0.298 175.205 175.800 -0.494 0.000 1.109 228 F CA -1.239 56.550 58.000 -0.352 0.000 0.919 228 F CB 1.435 40.192 39.000 -0.405 0.000 1.211 228 F HN 0.483 nan 8.300 nan 0.000 0.446 229 Y N 3.443 123.666 120.300 -0.128 0.000 2.804 229 Y HA 0.560 5.110 4.550 -0.000 0.000 0.330 229 Y C 0.098 175.846 175.900 -0.254 0.000 1.092 229 Y CA -0.914 57.070 58.100 -0.194 0.000 1.315 229 Y CB 0.191 38.533 38.460 -0.198 0.000 1.188 229 Y HN 0.462 nan 8.280 nan 0.000 0.512 230 M N 1.732 121.147 119.600 -0.308 0.000 2.679 230 M HA 0.459 4.939 4.480 -0.000 0.000 0.287 230 M C -0.456 175.553 176.300 -0.484 0.000 1.202 230 M CA -0.808 54.257 55.300 -0.392 0.000 0.911 230 M CB 1.653 33.932 32.600 -0.535 0.000 1.556 230 M HN 0.532 nan 8.290 nan 0.000 0.511 231 N N -0.473 118.025 118.700 -0.336 0.000 2.600 231 N HA 0.382 5.122 4.740 -0.000 0.000 0.272 231 N C -2.319 173.143 175.510 -0.081 0.000 1.095 231 N CA -0.459 52.465 53.050 -0.209 0.000 0.993 231 N CB 1.512 39.944 38.487 -0.092 0.000 1.603 231 N HN 0.383 nan 8.380 nan 0.000 0.526 232 V N 2.474 122.387 119.914 -0.003 0.000 2.370 232 V HA 0.420 4.540 4.120 -0.000 0.000 0.279 232 V C 0.463 176.593 176.094 0.060 0.000 1.029 232 V CA -0.627 61.709 62.300 0.060 0.000 0.870 232 V CB 1.171 33.073 31.823 0.132 0.000 0.984 232 V HN 0.654 nan 8.190 nan 0.000 0.451 233 E N 1.933 122.161 120.200 0.047 0.000 2.318 233 E HA 0.515 4.865 4.350 -0.000 0.000 0.265 233 E C -0.531 176.099 176.600 0.050 0.000 1.069 233 E CA -0.123 56.303 56.400 0.043 0.000 0.893 233 E CB 1.692 31.413 29.700 0.034 0.000 1.076 233 E HN 0.658 nan 8.360 nan 0.000 0.414 234 S N 1.586 117.314 115.700 0.047 0.000 2.677 234 S HA 0.160 4.630 4.470 -0.000 0.000 0.283 234 S C 0.675 175.300 174.600 0.042 0.000 1.159 234 S CA -0.752 57.477 58.200 0.048 0.000 1.001 234 S CB 1.392 64.623 63.200 0.052 0.000 1.032 234 S HN 0.314 nan 8.310 nan 0.000 0.487 235 V N 4.486 124.425 119.914 0.042 0.000 2.380 235 V HA 0.026 4.146 4.120 -0.000 0.000 0.251 235 V C 2.186 178.301 176.094 0.035 0.000 1.063 235 V CA 2.494 64.816 62.300 0.036 0.000 1.055 235 V CB -1.072 30.774 31.823 0.038 0.000 0.657 235 V HN 1.373 nan 8.190 nan 0.000 0.455 236 G N -1.058 107.766 108.800 0.040 0.000 2.255 236 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.196 236 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.196 236 G C 1.021 175.946 174.900 0.042 0.000 0.998 236 G CA 0.811 45.934 45.100 0.038 0.000 0.656 236 G HN 0.691 nan 8.290 nan 0.000 0.490 237 S N -0.427 115.301 115.700 0.047 0.000 2.465 237 S HA 0.283 4.753 4.470 -0.000 0.000 0.241 237 S C 0.916 175.549 174.600 0.054 0.000 1.000 237 S CA 1.109 59.341 58.200 0.054 0.000 0.964 237 S CB 0.289 63.526 63.200 0.062 0.000 0.763 237 S HN 0.640 nan 8.310 nan 0.000 0.512 238 I N 1.585 122.185 120.570 0.050 0.000 2.619 238 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 238 I C -2.953 173.189 176.117 0.042 0.000 1.100 238 I CA -2.859 58.468 61.300 0.046 0.000 1.043 238 I CB 2.684 40.714 38.000 0.049 0.000 1.239 238 I HN -0.120 nan 8.210 nan 0.000 0.420 239 P HA 0.069 nan 4.420 nan 0.000 0.271 239 P C 0.990 178.314 177.300 0.040 0.000 1.216 239 P CA -0.327 62.793 63.100 0.034 0.000 0.776 239 P CB 0.715 32.431 31.700 0.026 0.000 0.881 240 V N 2.734 122.676 119.914 0.046 0.000 2.278 240 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 240 V C 2.064 178.194 176.094 0.059 0.000 1.062 240 V CA 2.484 64.821 62.300 0.061 0.000 1.038 240 V CB -1.486 30.380 31.823 0.072 0.000 0.646 240 V HN 0.658 nan 8.190 nan 0.000 0.447 241 D N -0.235 120.189 120.400 0.040 0.000 2.149 241 D HA -0.297 4.343 4.640 -0.000 0.000 0.194 241 D C 1.974 178.282 176.300 0.013 0.000 1.001 241 D CA 1.753 55.764 54.000 0.018 0.000 0.849 241 D CB -0.411 40.391 40.800 0.004 0.000 0.939 241 D HN 0.440 nan 8.370 nan 0.000 0.449 242 Q N 0.626 120.438 119.800 0.021 0.000 2.050 242 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 242 Q C 2.846 178.863 176.000 0.029 0.000 0.980 242 Q CA 0.585 56.400 55.803 0.019 0.000 0.840 242 Q CB -0.767 27.985 28.738 0.022 0.000 0.898 242 Q HN 0.329 nan 8.270 nan 0.000 0.424 243 V N 0.520 120.461 119.914 0.045 0.000 2.317 243 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 243 V C 2.492 178.622 176.094 0.059 0.000 1.065 243 V CA 1.712 64.046 62.300 0.057 0.000 1.049 243 V CB -0.783 31.084 31.823 0.073 0.000 0.651 243 V HN 0.109 nan 8.190 nan 0.000 0.450 244 V N -0.601 119.350 119.914 0.062 0.000 2.307 244 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 244 V C 2.303 178.399 176.094 0.004 0.000 1.045 244 V CA 1.855 64.184 62.300 0.048 0.000 1.024 244 V CB -0.344 31.481 31.823 0.004 0.000 0.651 244 V HN 0.399 nan 8.190 nan 0.000 0.449 245 V N 0.205 120.114 119.914 -0.008 0.000 2.221 245 V HA -0.215 3.905 4.120 -0.000 0.000 0.242 245 V C 2.539 178.632 176.094 -0.003 0.000 1.041 245 V CA 2.043 64.332 62.300 -0.017 0.000 0.995 245 V CB -0.879 30.933 31.823 -0.018 0.000 0.635 245 V HN 0.425 nan 8.190 nan 0.000 0.448 246 R N 0.512 121.016 120.500 0.006 0.000 2.154 246 R HA -0.178 4.162 4.340 -0.000 0.000 0.248 246 R C 2.335 178.644 176.300 0.015 0.000 1.155 246 R CA 1.532 57.637 56.100 0.010 0.000 0.979 246 R CB -1.014 29.295 30.300 0.015 0.000 0.869 246 R HN 0.635 nan 8.270 nan 0.000 0.452 247 G N 1.825 110.639 108.800 0.023 0.000 2.524 247 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 247 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 247 G C 1.474 176.384 174.900 0.017 0.000 1.239 247 G CA 0.775 45.892 45.100 0.029 0.000 0.798 247 G HN 0.171 nan 8.290 nan 0.000 0.557 248 I N 0.830 121.406 120.570 0.010 0.000 2.185 248 I HA -0.230 3.940 4.170 -0.000 0.000 0.246 248 I C 2.472 178.588 176.117 -0.003 0.000 1.088 248 I CA 1.497 62.797 61.300 -0.001 0.000 1.347 248 I CB -0.255 37.735 38.000 -0.016 0.000 1.041 248 I HN 0.162 nan 8.210 nan 0.000 0.415 249 D N 0.752 121.151 120.400 -0.003 0.000 2.081 249 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 249 D C 2.099 178.399 176.300 -0.000 0.000 0.986 249 D CA 2.247 56.245 54.000 -0.003 0.000 0.837 249 D CB -0.194 40.603 40.800 -0.004 0.000 0.985 249 D HN 0.221 nan 8.370 nan 0.000 0.448 250 T N 1.829 116.386 114.554 0.004 0.000 2.592 250 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 250 T C 1.967 176.670 174.700 0.005 0.000 1.060 250 T CA 1.848 63.952 62.100 0.007 0.000 1.167 250 T CB -0.755 68.121 68.868 0.012 0.000 0.863 250 T HN 0.133 nan 8.240 nan 0.000 0.431 251 L N 1.184 122.410 121.223 0.005 0.000 2.021 251 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 251 L C 2.557 179.427 176.870 -0.000 0.000 1.074 251 L CA 2.076 56.917 54.840 0.002 0.000 0.760 251 L CB -0.934 41.126 42.059 0.002 0.000 0.889 251 L HN 0.326 nan 8.230 nan 0.000 0.433 252 Q N -0.847 118.953 119.800 -0.001 0.000 2.124 252 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 252 Q C 2.246 178.245 176.000 -0.002 0.000 0.977 252 Q CA 1.939 57.740 55.803 -0.003 0.000 0.850 252 Q CB -0.001 28.734 28.738 -0.005 0.000 0.901 252 Q HN 0.574 nan 8.270 nan 0.000 0.429 253 K N -0.015 120.385 120.400 -0.000 0.000 2.031 253 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 253 K C 2.107 178.708 176.600 0.001 0.000 1.049 253 K CA 1.143 57.430 56.287 0.001 0.000 0.939 253 K CB 0.087 32.589 32.500 0.003 0.000 0.717 253 K HN 0.084 nan 8.250 nan 0.000 0.438 254 K N 0.553 120.954 120.400 0.001 0.000 2.034 254 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 254 K C 2.063 178.663 176.600 -0.001 0.000 1.051 254 K CA 1.847 58.134 56.287 -0.000 0.000 0.931 254 K CB -0.427 32.072 32.500 -0.001 0.000 0.715 254 K HN -0.028 nan 8.250 nan 0.000 0.446 255 V N 1.439 121.352 119.914 -0.002 0.000 2.255 255 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 255 V C 2.473 178.566 176.094 -0.001 0.000 1.051 255 V CA 2.116 64.415 62.300 -0.002 0.000 1.018 255 V CB -0.937 30.885 31.823 -0.002 0.000 0.641 255 V HN 0.401 nan 8.190 nan 0.000 0.445 256 A N 1.007 123.827 122.820 -0.001 0.000 1.940 256 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 256 A C 2.516 180.100 177.584 0.000 0.000 1.176 256 A CA 2.493 54.530 52.037 -0.000 0.000 0.631 256 A CB -0.880 18.119 19.000 -0.000 0.000 0.814 256 A HN 0.742 nan 8.150 nan 0.000 0.446 257 S N -0.681 115.019 115.700 0.000 0.000 2.442 257 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 257 S C 1.512 176.111 174.600 -0.001 0.000 1.007 257 S CA 1.445 59.645 58.200 0.001 0.000 0.965 257 S CB -0.482 62.719 63.200 0.001 0.000 0.773 257 S HN 0.298 nan 8.310 nan 0.000 0.504 258 I N 0.639 121.208 120.570 -0.001 0.000 2.480 258 I HA 0.148 4.318 4.170 -0.000 0.000 0.251 258 I C 2.118 178.234 176.117 -0.001 0.000 1.124 258 I CA 0.279 61.578 61.300 -0.002 0.000 1.444 258 I CB -0.660 37.338 38.000 -0.002 0.000 1.098 258 I HN 0.258 nan 8.210 nan 0.000 0.428 259 L N 0.292 121.515 121.223 -0.000 0.000 2.027 259 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 259 L C 2.261 179.131 176.870 0.000 0.000 1.074 259 L CA 1.725 56.566 54.840 -0.000 0.000 0.745 259 L CB -1.052 41.007 42.059 -0.000 0.000 0.898 259 L HN 0.246 nan 8.230 nan 0.000 0.433 260 L N -0.271 120.953 121.223 0.001 0.000 2.187 260 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 260 L C 2.349 179.220 176.870 0.001 0.000 1.100 260 L CA 1.918 56.759 54.840 0.002 0.000 0.765 260 L CB -1.071 40.989 42.059 0.002 0.000 0.904 260 L HN 0.248 nan 8.230 nan 0.000 0.437 261 A N 0.063 122.883 122.820 0.000 0.000 1.835 261 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 261 A C 2.197 179.781 177.584 0.000 0.000 1.199 261 A CA 2.018 54.055 52.037 -0.000 0.000 0.615 261 A CB -1.052 17.947 19.000 -0.001 0.000 0.838 261 A HN 0.477 nan 8.150 nan 0.000 0.444 262 L N -0.499 120.724 121.223 0.000 0.000 2.010 262 L HA -0.295 4.045 4.340 -0.000 0.000 0.219 262 L C 2.797 179.668 176.870 0.001 0.000 1.077 262 L CA 2.088 56.928 54.840 0.000 0.000 0.773 262 L CB -1.562 40.497 42.059 0.000 0.000 0.892 262 L HN 0.413 nan 8.230 nan 0.000 0.436 263 T N -0.223 114.332 114.554 0.001 0.000 2.570 263 T HA -0.314 4.036 4.350 -0.000 0.000 0.266 263 T C 1.636 176.337 174.700 0.002 0.000 1.071 263 T CA 2.050 64.151 62.100 0.001 0.000 1.172 263 T CB -0.515 68.355 68.868 0.002 0.000 0.864 263 T HN 0.510 nan 8.240 nan 0.000 0.421 264 Q N 0.233 120.034 119.800 0.002 0.000 2.561 264 Q HA 0.149 4.489 4.340 -0.000 0.000 0.217 264 Q C 1.838 177.839 176.000 0.002 0.000 0.980 264 Q CA 0.639 56.443 55.803 0.002 0.000 0.927 264 Q CB -0.370 28.369 28.738 0.003 0.000 0.980 264 Q HN 0.509 nan 8.270 nan 0.000 0.525 265 M N -0.167 119.434 119.600 0.001 0.000 2.421 265 M HA 0.044 4.524 4.480 -0.000 0.000 0.258 265 M C 0.157 176.457 176.300 0.001 0.000 1.122 265 M CA 0.384 55.684 55.300 0.001 0.000 1.078 265 M CB 0.869 33.469 32.600 0.000 0.000 1.380 265 M HN -0.027 nan 8.290 nan 0.000 0.499 266 D N 0.466 120.867 120.400 0.001 0.000 2.340 266 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 266 D C 1.498 177.799 176.300 0.001 0.000 1.039 266 D CA 0.386 54.387 54.000 0.001 0.000 0.866 266 D CB 0.275 41.075 40.800 0.001 0.000 0.913 266 D HN 0.403 nan 8.370 nan 0.000 0.523 267 Q N 0.282 120.083 119.800 0.002 0.000 2.137 267 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 267 Q C 0.515 176.516 176.000 0.002 0.000 0.960 267 Q CA 0.927 56.731 55.803 0.002 0.000 0.847 267 Q CB 0.544 29.283 28.738 0.002 0.000 0.915 267 Q HN 0.375 nan 8.270 nan 0.000 0.448 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683