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 3fki_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 TQMDQDK 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 0.000 176.595 176.600 -0.009 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 3 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 4 E N -0.208 119.987 120.200 -0.009 0.000 4.286 4 E HA 0.380 4.732 4.350 0.003 0.000 0.240 4 E C 0.952 177.548 176.600 -0.007 0.000 1.038 4 E CA 0.011 56.407 56.400 -0.008 0.000 1.074 4 E CB 0.247 29.942 29.700 -0.009 0.000 2.386 4 E HN 0.162 nan 8.360 nan 0.000 0.487 5 G N 1.820 110.616 108.800 -0.007 0.000 2.832 5 G HA2 0.048 4.009 3.960 0.003 0.000 0.187 5 G HA3 0.048 4.009 3.960 0.003 0.000 0.187 5 G C -1.977 172.921 174.900 -0.003 0.000 1.817 5 G CA -0.106 44.992 45.100 -0.004 0.000 0.896 5 G HN 0.219 nan 8.290 nan 0.000 0.453 6 P HA 0.104 nan 4.420 nan 0.000 0.256 6 P C -0.559 176.741 177.300 -0.001 0.000 1.189 6 P CA 0.466 63.568 63.100 0.003 0.000 0.808 6 P CB 0.577 32.275 31.700 -0.002 0.000 0.793 7 Q N 1.901 121.704 119.800 0.005 0.000 2.227 7 Q HA 0.494 4.835 4.340 0.003 0.000 0.245 7 Q C -0.121 175.884 176.000 0.008 0.000 0.926 7 Q CA -0.775 55.028 55.803 -0.001 0.000 0.895 7 Q CB 2.005 30.741 28.738 -0.003 0.000 1.230 7 Q HN 0.215 nan 8.270 nan 0.000 0.450 8 V N 1.275 121.186 119.914 -0.004 0.000 2.709 8 V HA 0.527 4.648 4.120 0.003 0.000 0.308 8 V C -0.472 175.626 176.094 0.007 0.000 1.062 8 V CA -0.857 61.447 62.300 0.007 0.000 0.901 8 V CB 2.264 34.046 31.823 -0.068 0.000 1.003 8 V HN 0.610 nan 8.190 nan 0.000 0.425 9 K N 4.085 124.510 120.400 0.042 0.000 2.541 9 K HA 0.605 4.926 4.320 0.003 0.000 0.250 9 K C -1.238 175.403 176.600 0.069 0.000 0.950 9 K CA -0.621 55.680 56.287 0.024 0.000 0.805 9 K CB 1.653 34.145 32.500 -0.013 0.000 1.166 9 K HN 0.673 nan 8.250 nan 0.000 0.430 10 I N 4.438 125.045 120.570 0.062 0.000 2.529 10 I HA 0.121 4.293 4.170 0.003 0.000 0.284 10 I C 1.407 177.565 176.117 0.070 0.000 1.082 10 I CA -0.065 61.296 61.300 0.102 0.000 1.406 10 I CB 1.132 39.172 38.000 0.067 0.000 1.405 10 I HN 0.709 nan 8.210 nan 0.000 0.548 11 R N 4.584 125.136 120.500 0.087 0.000 1.950 11 R HA 0.231 4.572 4.340 0.003 0.000 0.200 11 R C 0.076 176.425 176.300 0.082 0.000 1.476 11 R CA 0.148 56.285 56.100 0.062 0.000 1.145 11 R CB 0.364 30.692 30.300 0.048 0.000 0.942 11 R HN 0.632 nan 8.270 nan 0.000 0.484 12 E N -0.427 119.826 120.200 0.088 0.000 2.202 12 E HA 0.544 4.896 4.350 0.003 0.000 0.272 12 E C -1.580 175.069 176.600 0.081 0.000 0.951 12 E CA -0.754 55.692 56.400 0.078 0.000 0.813 12 E CB 2.110 31.853 29.700 0.071 0.000 1.151 12 E HN 0.443 nan 8.360 nan 0.000 0.398 13 A N 1.644 124.503 122.820 0.065 0.000 2.398 13 A HA 0.680 5.002 4.320 0.003 0.000 0.301 13 A C -0.760 176.853 177.584 0.047 0.000 1.041 13 A CA -0.551 51.523 52.037 0.061 0.000 0.711 13 A CB 1.405 20.435 19.000 0.051 0.000 1.240 13 A HN 0.585 nan 8.150 nan 0.000 0.420 14 S N 1.152 116.880 115.700 0.046 0.000 2.705 14 S HA 0.500 4.971 4.470 0.003 0.000 0.280 14 S C 0.439 175.059 174.600 0.033 0.000 1.174 14 S CA -0.376 57.846 58.200 0.036 0.000 0.823 14 S CB 1.296 64.517 63.200 0.035 0.000 1.162 14 S HN 0.662 nan 8.310 nan 0.000 0.487 15 K N -0.336 120.080 120.400 0.026 0.000 2.432 15 K HA 0.042 4.364 4.320 0.003 0.000 0.196 15 K C 0.017 176.633 176.600 0.026 0.000 1.038 15 K CA 1.232 57.532 56.287 0.022 0.000 0.986 15 K CB -0.075 32.435 32.500 0.015 0.000 0.782 15 K HN 0.564 nan 8.250 nan 0.000 0.485 16 D N -0.879 119.540 120.400 0.031 0.000 2.461 16 D HA 0.042 4.684 4.640 0.003 0.000 0.266 16 D C -0.360 175.968 176.300 0.046 0.000 1.085 16 D CA 0.164 54.185 54.000 0.035 0.000 0.887 16 D CB 0.402 41.220 40.800 0.029 0.000 1.309 16 D HN 0.030 nan 8.370 nan 0.000 0.498 17 N N 0.264 118.994 118.700 0.051 0.000 2.361 17 N HA 0.435 5.177 4.740 0.003 0.000 0.302 17 N C -0.962 174.598 175.510 0.084 0.000 1.074 17 N CA -0.383 52.706 53.050 0.065 0.000 0.850 17 N CB 2.887 41.408 38.487 0.056 0.000 1.228 17 N HN -0.274 nan 8.380 nan 0.000 0.491 18 V N 1.392 121.378 119.914 0.121 0.000 2.482 18 V HA 0.289 4.410 4.120 0.003 0.000 0.295 18 V C -0.858 175.379 176.094 0.239 0.000 1.026 18 V CA -0.742 61.663 62.300 0.176 0.000 0.856 18 V CB 1.686 33.622 31.823 0.188 0.000 1.001 18 V HN 0.573 nan 8.190 nan 0.000 0.424 19 D N 4.974 125.488 120.400 0.191 0.000 2.256 19 D HA 0.641 5.283 4.640 0.003 0.000 0.240 19 D C -0.875 175.545 176.300 0.201 0.000 1.062 19 D CA -0.009 54.060 54.000 0.114 0.000 0.832 19 D CB 1.817 42.658 40.800 0.068 0.000 1.135 19 D HN 0.356 nan 8.370 nan 0.000 0.484 20 F N 0.961 120.927 119.950 0.027 0.000 2.711 20 F HA 0.627 5.155 4.527 0.003 0.000 0.313 20 F C -1.640 174.139 175.800 -0.035 0.000 1.141 20 F CA -1.208 56.787 58.000 -0.009 0.000 0.941 20 F CB 0.764 39.759 39.000 -0.007 0.000 1.349 20 F HN -0.008 nan 8.300 nan 0.000 0.464 21 I N 2.534 123.177 120.570 0.121 0.000 2.389 21 I HA 0.432 4.604 4.170 0.003 0.000 0.288 21 I C -1.278 174.889 176.117 0.084 0.000 0.999 21 I CA -0.538 60.719 61.300 -0.070 0.000 1.129 21 I CB 1.733 39.603 38.000 -0.218 0.000 1.288 21 I HN 0.598 nan 8.210 nan 0.000 0.444 22 L N 7.479 128.748 121.223 0.078 0.000 2.277 22 L HA 0.609 4.951 4.340 0.003 0.000 0.284 22 L C 0.180 177.126 176.870 0.127 0.000 1.028 22 L CA 0.233 55.172 54.840 0.164 0.000 0.835 22 L CB 0.525 42.730 42.059 0.243 0.000 1.215 22 L HN 0.738 nan 8.230 nan 0.000 0.425 23 S N 2.337 118.074 115.700 0.062 0.000 2.704 23 S HA 0.498 4.969 4.470 0.003 0.000 0.305 23 S C 0.265 174.897 174.600 0.053 0.000 1.107 23 S CA -0.505 57.718 58.200 0.038 0.000 0.993 23 S CB 1.123 64.310 63.200 -0.021 0.000 1.110 23 S HN 0.687 nan 8.310 nan 0.000 0.534 24 N N -1.036 117.689 118.700 0.042 0.000 2.696 24 N HA -0.151 4.591 4.740 0.003 0.000 0.256 24 N C -0.577 174.962 175.510 0.049 0.000 1.031 24 N CA 0.776 53.847 53.050 0.035 0.000 0.730 24 N CB -1.549 36.946 38.487 0.014 0.000 0.894 24 N HN 1.012 nan 8.380 nan 0.000 0.544 25 V N -2.641 117.329 119.914 0.094 0.000 3.049 25 V HA 0.628 4.750 4.120 0.003 0.000 0.309 25 V C 0.062 176.217 176.094 0.101 0.000 1.148 25 V CA -1.210 61.132 62.300 0.070 0.000 0.990 25 V CB 2.044 33.882 31.823 0.024 0.000 1.039 25 V HN 0.032 nan 8.190 nan 0.000 0.430 26 D N 0.993 121.412 120.400 0.032 0.000 2.362 26 D HA 0.328 4.969 4.640 0.003 0.000 0.242 26 D C 0.858 177.161 176.300 0.005 0.000 1.132 26 D CA -0.227 53.794 54.000 0.035 0.000 0.907 26 D CB 1.439 42.242 40.800 0.006 0.000 1.195 26 D HN 0.666 nan 8.370 nan 0.000 0.429 27 L N 2.545 123.812 121.223 0.072 0.000 2.079 27 L HA -0.138 4.204 4.340 0.003 0.000 0.210 27 L C 1.891 178.734 176.870 -0.045 0.000 1.081 27 L CA 1.924 56.812 54.840 0.079 0.000 0.752 27 L CB -0.602 41.509 42.059 0.086 0.000 0.896 27 L HN 0.517 nan 8.230 nan 0.000 0.433 28 A N -0.862 121.939 122.820 -0.032 0.000 1.930 28 A HA -0.243 4.079 4.320 0.003 0.000 0.217 28 A C 2.390 179.922 177.584 -0.087 0.000 1.175 28 A CA 1.970 53.978 52.037 -0.047 0.000 0.627 28 A CB -0.616 18.369 19.000 -0.025 0.000 0.815 28 A HN 0.586 nan 8.150 nan 0.000 0.443 29 M N -0.476 119.060 119.600 -0.106 0.000 2.099 29 M HA -0.099 4.383 4.480 0.003 0.000 0.262 29 M C 2.313 178.524 176.300 -0.149 0.000 1.067 29 M CA 1.585 56.819 55.300 -0.111 0.000 1.124 29 M CB -0.217 32.327 32.600 -0.094 0.000 1.353 29 M HN 0.429 nan 8.290 nan 0.000 0.410 30 A N 0.346 122.998 122.820 -0.279 0.000 1.877 30 A HA -0.242 4.080 4.320 0.003 0.000 0.216 30 A C 1.783 179.304 177.584 -0.105 0.000 1.186 30 A CA 2.312 54.192 52.037 -0.262 0.000 0.620 30 A CB -1.191 17.360 19.000 -0.749 0.000 0.822 30 A HN 0.680 nan 8.150 nan 0.000 0.443 31 N N -0.125 118.470 118.700 -0.176 0.000 2.142 31 N HA -0.106 4.636 4.740 0.003 0.000 0.186 31 N C 1.795 177.207 175.510 -0.164 0.000 1.023 31 N CA 1.893 54.777 53.050 -0.277 0.000 0.852 31 N CB -0.223 38.103 38.487 -0.268 0.000 0.998 31 N HN 0.327 nan 8.380 nan 0.000 0.424 32 S N 0.121 115.755 115.700 -0.110 0.000 2.368 32 S HA -0.096 4.375 4.470 0.003 0.000 0.225 32 S C 1.725 176.293 174.600 -0.053 0.000 1.030 32 S CA 0.884 59.041 58.200 -0.072 0.000 0.999 32 S CB -0.471 62.695 63.200 -0.057 0.000 0.844 32 S HN 0.398 nan 8.310 nan 0.000 0.459 33 L N 2.476 123.671 121.223 -0.047 0.000 2.017 33 L HA -0.048 4.294 4.340 0.003 0.000 0.208 33 L C 2.342 179.213 176.870 0.001 0.000 1.073 33 L CA 1.812 56.644 54.840 -0.013 0.000 0.745 33 L CB -0.641 41.422 42.059 0.007 0.000 0.894 33 L HN 0.168 nan 8.230 nan 0.000 0.432 34 R N -0.498 119.992 120.500 -0.016 0.000 2.083 34 R HA -0.193 4.149 4.340 0.003 0.000 0.237 34 R C 2.455 178.735 176.300 -0.033 0.000 1.137 34 R CA 1.841 57.929 56.100 -0.019 0.000 0.951 34 R CB -0.266 29.976 30.300 -0.098 0.000 0.851 34 R HN 0.371 nan 8.270 nan 0.000 0.434 35 R N -0.185 120.279 120.500 -0.059 0.000 2.083 35 R HA -0.098 4.244 4.340 0.003 0.000 0.237 35 R C 2.325 178.614 176.300 -0.018 0.000 1.137 35 R CA 1.712 57.784 56.100 -0.046 0.000 0.951 35 R CB -0.285 29.981 30.300 -0.056 0.000 0.851 35 R HN 0.131 nan 8.270 nan 0.000 0.434 36 V N 1.018 120.924 119.914 -0.013 0.000 2.427 36 V HA -0.225 3.896 4.120 0.003 0.000 0.248 36 V C 2.286 178.388 176.094 0.013 0.000 1.051 36 V CA 1.569 63.869 62.300 -0.000 0.000 1.048 36 V CB -0.354 31.466 31.823 -0.003 0.000 0.666 36 V HN 0.350 nan 8.190 nan 0.000 0.456 37 M N -0.873 118.738 119.600 0.018 0.000 2.213 37 M HA -0.152 4.329 4.480 0.003 0.000 0.263 37 M C 2.038 178.360 176.300 0.036 0.000 1.062 37 M CA 1.959 57.279 55.300 0.033 0.000 1.105 37 M CB -0.353 32.276 32.600 0.050 0.000 1.385 37 M HN 0.320 nan 8.290 nan 0.000 0.417 38 I N -0.835 119.751 120.570 0.026 0.000 2.296 38 I HA -0.122 4.050 4.170 0.003 0.000 0.242 38 I C 2.465 178.605 176.117 0.037 0.000 1.087 38 I CA 1.177 62.494 61.300 0.028 0.000 1.393 38 I CB -0.325 37.682 38.000 0.013 0.000 1.093 38 I HN 0.172 nan 8.210 nan 0.000 0.421 39 A N -0.217 122.621 122.820 0.031 0.000 1.963 39 A HA 0.101 4.423 4.320 0.003 0.000 0.207 39 A C 1.745 179.359 177.584 0.050 0.000 1.243 39 A CA 0.285 52.347 52.037 0.042 0.000 0.728 39 A CB -0.110 18.906 19.000 0.026 0.000 0.895 39 A HN 0.306 nan 8.150 nan 0.000 0.467 40 E N -0.124 120.096 120.200 0.034 0.000 2.394 40 E HA 0.277 4.628 4.350 0.003 0.000 0.191 40 E C -0.874 175.747 176.600 0.034 0.000 1.044 40 E CA -0.190 56.227 56.400 0.029 0.000 0.939 40 E CB 0.209 29.917 29.700 0.013 0.000 1.089 40 E HN 0.531 nan 8.360 nan 0.000 0.456 41 I N 3.269 123.865 120.570 0.043 0.000 2.336 41 I HA 0.207 4.379 4.170 0.003 0.000 0.292 41 I C -2.151 173.992 176.117 0.042 0.000 0.991 41 I CA -2.611 58.713 61.300 0.039 0.000 1.227 41 I CB 1.209 39.232 38.000 0.038 0.000 1.366 41 I HN -0.195 nan 8.210 nan 0.000 0.466 42 P HA 0.168 nan 4.420 nan 0.000 0.271 42 P C -0.639 176.651 177.300 -0.017 0.000 1.216 42 P CA 0.076 63.156 63.100 -0.034 0.000 0.771 42 P CB 1.067 32.711 31.700 -0.094 0.000 0.864 43 T N 2.074 116.631 114.554 0.005 0.000 2.604 43 T HA 0.630 4.982 4.350 0.003 0.000 0.267 43 T C -0.807 173.966 174.700 0.122 0.000 0.923 43 T CA -0.531 61.629 62.100 0.101 0.000 1.077 43 T CB 0.718 69.716 68.868 0.217 0.000 1.392 43 T HN 0.276 nan 8.240 nan 0.000 0.531 44 L N 0.585 121.947 121.223 0.231 0.000 2.470 44 L HA 0.812 5.153 4.340 0.003 0.000 0.268 44 L C -1.513 175.524 176.870 0.278 0.000 0.964 44 L CA -0.252 54.734 54.840 0.242 0.000 0.839 44 L CB 1.262 43.380 42.059 0.099 0.000 1.276 44 L HN 1.020 nan 8.230 nan 0.000 0.403 45 A N 4.649 127.696 122.820 0.378 0.000 2.594 45 A HA 0.707 5.029 4.320 0.003 0.000 0.295 45 A C -1.036 176.600 177.584 0.086 0.000 1.071 45 A CA -0.647 51.440 52.037 0.083 0.000 0.685 45 A CB 0.985 19.803 19.000 -0.303 0.000 1.285 45 A HN 0.622 nan 8.150 nan 0.000 0.405 46 I N 1.339 121.889 120.570 -0.033 0.000 2.683 46 I HA 0.035 4.206 4.170 0.003 0.000 0.286 46 I C 0.825 176.907 176.117 -0.058 0.000 1.175 46 I CA 0.744 62.025 61.300 -0.032 0.000 1.429 46 I CB 0.671 38.635 38.000 -0.060 0.000 1.371 46 I HN 0.935 nan 8.210 nan 0.000 0.569 47 D N 2.777 123.190 120.400 0.021 0.000 2.531 47 D HA 0.048 4.690 4.640 0.003 0.000 0.263 47 D C 0.256 176.562 176.300 0.010 0.000 1.057 47 D CA 0.408 54.436 54.000 0.046 0.000 0.909 47 D CB 0.688 41.632 40.800 0.241 0.000 1.236 47 D HN 0.374 nan 8.370 nan 0.000 0.494 48 S N 0.106 115.808 115.700 0.003 0.000 2.605 48 S HA 0.615 5.086 4.470 0.003 0.000 0.308 48 S C -1.338 173.248 174.600 -0.024 0.000 1.113 48 S CA -0.606 57.591 58.200 -0.005 0.000 1.049 48 S CB 1.214 64.420 63.200 0.010 0.000 1.001 48 S HN -0.027 nan 8.310 nan 0.000 0.480 49 V N 5.093 124.996 119.914 -0.018 0.000 2.409 49 V HA 0.471 4.592 4.120 0.003 0.000 0.291 49 V C -0.273 175.815 176.094 -0.010 0.000 1.020 49 V CA -0.775 61.513 62.300 -0.020 0.000 0.848 49 V CB 1.660 33.471 31.823 -0.020 0.000 0.990 49 V HN 0.834 nan 8.190 nan 0.000 0.430 50 E N 3.091 123.284 120.200 -0.011 0.000 2.146 50 E HA 0.450 4.802 4.350 0.003 0.000 0.282 50 E C -1.009 175.586 176.600 -0.008 0.000 0.989 50 E CA -0.511 55.887 56.400 -0.004 0.000 0.799 50 E CB 2.176 31.877 29.700 0.002 0.000 1.088 50 E HN 0.480 nan 8.360 nan 0.000 0.397 51 V N 3.779 123.689 119.914 -0.006 0.000 2.406 51 V HA 0.028 4.150 4.120 0.003 0.000 0.272 51 V C 1.096 177.181 176.094 -0.015 0.000 1.043 51 V CA 0.092 62.385 62.300 -0.011 0.000 0.915 51 V CB 1.168 32.986 31.823 -0.009 0.000 0.988 51 V HN 0.817 nan 8.190 nan 0.000 0.466 52 E N 3.006 123.193 120.200 -0.022 0.000 2.079 52 E HA 0.076 4.427 4.350 0.003 0.000 0.191 52 E C 0.025 176.604 176.600 -0.035 0.000 0.961 52 E CA 0.812 57.196 56.400 -0.026 0.000 0.823 52 E CB 0.560 30.243 29.700 -0.028 0.000 0.789 52 E HN 0.780 nan 8.360 nan 0.000 0.459 53 T N 0.054 114.579 114.554 -0.048 0.000 2.982 53 T HA 0.350 4.701 4.350 0.003 0.000 0.321 53 T C -1.422 173.240 174.700 -0.065 0.000 1.229 53 T CA -0.878 61.185 62.100 -0.061 0.000 1.044 53 T CB 1.563 70.379 68.868 -0.087 0.000 1.184 53 T HN -0.021 nan 8.240 nan 0.000 0.477 54 N N 0.381 119.047 118.700 -0.057 0.000 2.430 54 N HA 0.533 5.275 4.740 0.003 0.000 0.290 54 N C 0.016 175.492 175.510 -0.057 0.000 1.063 54 N CA -0.576 52.441 53.050 -0.055 0.000 0.883 54 N CB 1.648 40.113 38.487 -0.036 0.000 1.465 54 N HN 0.555 nan 8.380 nan 0.000 0.493 55 T N -0.396 114.118 114.554 -0.066 0.000 3.016 55 T HA 0.137 4.489 4.350 0.003 0.000 0.271 55 T C 0.098 174.764 174.700 -0.057 0.000 0.968 55 T CA 0.001 62.066 62.100 -0.059 0.000 0.891 55 T CB -0.065 68.764 68.868 -0.065 0.000 1.149 55 T HN 0.475 nan 8.240 nan 0.000 0.524 56 T N 2.659 117.175 114.554 -0.065 0.000 2.937 56 T HA 0.110 4.462 4.350 0.003 0.000 0.316 56 T C 1.784 176.435 174.700 -0.082 0.000 1.079 56 T CA -0.241 61.814 62.100 -0.074 0.000 1.131 56 T CB 1.147 69.967 68.868 -0.079 0.000 1.000 56 T HN -0.066 nan 8.240 nan 0.000 0.549 57 V N 1.719 121.575 119.914 -0.096 0.000 2.490 57 V HA -0.068 4.054 4.120 0.003 0.000 0.250 57 V C 1.360 177.358 176.094 -0.161 0.000 1.061 57 V CA 0.955 63.190 62.300 -0.109 0.000 1.064 57 V CB -0.754 31.005 31.823 -0.107 0.000 0.670 57 V HN 0.635 nan 8.190 nan 0.000 0.461 58 L N 0.818 121.911 121.223 -0.218 0.000 2.456 58 L HA 0.329 4.671 4.340 0.003 0.000 0.272 58 L C 0.773 177.551 176.870 -0.155 0.000 1.189 58 L CA 0.459 55.097 54.840 -0.336 0.000 0.846 58 L CB -0.069 41.755 42.059 -0.392 0.000 1.111 58 L HN 0.276 nan 8.230 nan 0.000 0.475 59 A N 3.017 125.784 122.820 -0.089 0.000 2.366 59 A HA 0.129 4.451 4.320 0.003 0.000 0.250 59 A C 1.158 178.793 177.584 0.086 0.000 1.099 59 A CA -0.275 51.786 52.037 0.040 0.000 0.794 59 A CB 0.135 19.203 19.000 0.114 0.000 1.056 59 A HN 0.830 nan 8.150 nan 0.000 0.499 60 D N 0.362 120.798 120.400 0.060 0.000 2.084 60 D HA -0.167 4.475 4.640 0.003 0.000 0.194 60 D C 1.761 178.107 176.300 0.076 0.000 0.990 60 D CA 1.812 55.842 54.000 0.049 0.000 0.826 60 D CB -0.147 40.668 40.800 0.025 0.000 0.971 60 D HN 0.816 nan 8.370 nan 0.000 0.453 61 E N 0.635 120.884 120.200 0.082 0.000 2.285 61 E HA -0.133 4.218 4.350 0.003 0.000 0.194 61 E C 2.122 178.791 176.600 0.115 0.000 0.997 61 E CA 0.128 56.569 56.400 0.069 0.000 0.845 61 E CB -0.832 28.885 29.700 0.029 0.000 0.782 61 E HN 0.322 nan 8.360 nan 0.000 0.491 62 F N 2.007 121.968 119.950 0.019 0.000 2.046 62 F HA -0.172 4.357 4.527 0.003 0.000 0.297 62 F C 2.323 178.157 175.800 0.056 0.000 1.123 62 F CA 1.908 59.934 58.000 0.043 0.000 1.199 62 F CB -0.085 38.926 39.000 0.019 0.000 0.972 62 F HN -0.128 nan 8.300 nan 0.000 0.474 63 I N 0.294 121.082 120.570 0.363 0.000 2.208 63 I HA -0.341 3.830 4.170 0.003 0.000 0.245 63 I C 2.655 178.828 176.117 0.093 0.000 1.097 63 I CA 1.202 62.623 61.300 0.200 0.000 1.363 63 I CB -1.017 37.042 38.000 0.098 0.000 1.051 63 I HN 0.246 nan 8.210 nan 0.000 0.413 64 A N 0.364 123.228 122.820 0.073 0.000 1.933 64 A HA -0.312 4.010 4.320 0.003 0.000 0.218 64 A C 2.242 179.823 177.584 -0.004 0.000 1.175 64 A CA 2.265 54.314 52.037 0.020 0.000 0.628 64 A CB -1.020 17.990 19.000 0.017 0.000 0.814 64 A HN 0.592 nan 8.150 nan 0.000 0.444 65 H N 0.268 119.288 119.070 -0.084 0.000 2.387 65 H HA -0.067 4.490 4.556 0.002 0.000 0.299 65 H C 2.116 177.372 175.328 -0.121 0.000 1.090 65 H CA 2.063 58.027 56.048 -0.140 0.000 1.332 65 H CB -0.123 29.518 29.762 -0.202 0.000 1.386 65 H HN 0.507 nan 8.280 nan 0.000 0.516 66 R N -0.057 120.287 120.500 -0.261 0.000 2.092 66 R HA -0.027 4.314 4.340 0.003 0.000 0.231 66 R C 2.500 178.689 176.300 -0.185 0.000 1.119 66 R CA 1.280 57.225 56.100 -0.258 0.000 0.970 66 R CB -0.375 29.895 30.300 -0.050 0.000 0.864 66 R HN 0.318 nan 8.270 nan 0.000 0.440 67 L N 0.543 121.693 121.223 -0.121 0.000 2.083 67 L HA -0.103 4.239 4.340 0.003 0.000 0.209 67 L C 2.569 179.357 176.870 -0.135 0.000 1.083 67 L CA 1.505 56.288 54.840 -0.095 0.000 0.752 67 L CB -0.667 41.355 42.059 -0.062 0.000 0.899 67 L HN 0.370 nan 8.230 nan 0.000 0.433 68 G N -0.722 107.960 108.800 -0.196 0.000 2.448 68 G HA2 -0.151 3.811 3.960 0.003 0.000 0.218 68 G HA3 -0.151 3.811 3.960 0.003 0.000 0.218 68 G C 1.385 176.120 174.900 -0.274 0.000 1.135 68 G CA 0.173 45.115 45.100 -0.263 0.000 0.784 68 G HN 0.148 nan 8.290 nan 0.000 0.543 69 L N 0.593 121.660 121.223 -0.260 0.000 2.492 69 L HA 0.352 4.694 4.340 0.003 0.000 0.223 69 L C 1.195 177.987 176.870 -0.131 0.000 1.132 69 L CA -0.089 54.625 54.840 -0.211 0.000 0.850 69 L CB -0.159 41.738 42.059 -0.271 0.000 0.966 69 L HN 0.118 nan 8.230 nan 0.000 0.454 70 I N 2.851 123.355 120.570 -0.110 0.000 2.587 70 I HA 0.044 4.216 4.170 0.003 0.000 0.284 70 I C -1.693 174.401 176.117 -0.038 0.000 1.134 70 I CA -1.485 59.781 61.300 -0.056 0.000 1.410 70 I CB 0.300 38.278 38.000 -0.037 0.000 1.392 70 I HN 0.004 nan 8.210 nan 0.000 0.545 71 P HA 0.203 nan 4.420 nan 0.000 0.271 71 P C -0.939 176.375 177.300 0.023 0.000 1.220 71 P CA 0.086 63.191 63.100 0.007 0.000 0.768 71 P CB 0.797 32.506 31.700 0.014 0.000 0.848 72 L N 2.083 123.328 121.223 0.037 0.000 2.354 72 L HA 0.369 4.710 4.340 0.003 0.000 0.269 72 L C 0.613 177.520 176.870 0.061 0.000 1.005 72 L CA -1.272 53.597 54.840 0.049 0.000 0.819 72 L CB 1.879 43.963 42.059 0.043 0.000 1.311 72 L HN 0.259 nan 8.230 nan 0.000 0.423 73 Q N 1.474 121.319 119.800 0.074 0.000 2.244 73 Q HA 0.019 4.360 4.340 0.003 0.000 0.276 73 Q C 0.231 176.268 176.000 0.061 0.000 1.122 73 Q CA 0.180 56.028 55.803 0.075 0.000 0.920 73 Q CB 0.591 29.396 28.738 0.112 0.000 1.186 73 Q HN 0.603 nan 8.270 nan 0.000 0.393 74 S N 3.898 119.628 115.700 0.048 0.000 2.526 74 S HA 0.147 4.619 4.470 0.003 0.000 0.245 74 S C 0.983 175.596 174.600 0.022 0.000 1.103 74 S CA -0.593 57.628 58.200 0.034 0.000 1.095 74 S CB 0.173 63.398 63.200 0.042 0.000 0.826 74 S HN 0.718 nan 8.310 nan 0.000 0.468 75 M N 1.741 121.358 119.600 0.027 0.000 2.229 75 M HA 0.056 4.538 4.480 0.003 0.000 0.264 75 M C -0.495 175.811 176.300 0.009 0.000 1.063 75 M CA 1.454 56.765 55.300 0.018 0.000 1.114 75 M CB -0.700 31.913 32.600 0.022 0.000 1.387 75 M HN 0.327 nan 8.290 nan 0.000 0.420 76 D N -0.292 120.114 120.400 0.009 0.000 2.980 76 D HA 0.167 4.809 4.640 0.003 0.000 0.333 76 D C 1.124 177.414 176.300 -0.018 0.000 1.356 76 D CA -0.102 53.897 54.000 -0.002 0.000 0.847 76 D CB 0.548 41.351 40.800 0.006 0.000 1.122 76 D HN 0.047 nan 8.370 nan 0.000 0.475 77 I N 0.792 121.345 120.570 -0.028 0.000 2.394 77 I HA -0.136 4.035 4.170 0.003 0.000 0.251 77 I C 1.707 177.772 176.117 -0.088 0.000 1.136 77 I CA 1.339 62.602 61.300 -0.062 0.000 1.425 77 I CB -0.150 37.811 38.000 -0.065 0.000 1.079 77 I HN 0.230 nan 8.210 nan 0.000 0.425 78 E N 0.194 120.357 120.200 -0.061 0.000 2.409 78 E HA -0.221 4.131 4.350 0.003 0.000 0.198 78 E C 1.550 178.121 176.600 -0.049 0.000 1.024 78 E CA 0.531 56.897 56.400 -0.057 0.000 0.861 78 E CB 0.004 29.686 29.700 -0.031 0.000 0.788 78 E HN 0.670 nan 8.360 nan 0.000 0.521 79 Q N 0.154 119.928 119.800 -0.043 0.000 2.247 79 Q HA 0.155 4.497 4.340 0.003 0.000 0.204 79 Q C 0.072 176.048 176.000 -0.040 0.000 0.872 79 Q CA -0.131 55.654 55.803 -0.031 0.000 0.951 79 Q CB 0.324 29.053 28.738 -0.015 0.000 1.099 79 Q HN 0.041 nan 8.270 nan 0.000 0.501 80 L N 2.014 123.194 121.223 -0.073 0.000 2.298 80 L HA 0.403 4.745 4.340 0.003 0.000 0.284 80 L C -0.738 176.041 176.870 -0.151 0.000 1.013 80 L CA -0.388 54.398 54.840 -0.088 0.000 0.824 80 L CB 1.617 43.623 42.059 -0.090 0.000 1.221 80 L HN 0.069 nan 8.230 nan 0.000 0.418 81 E N 3.112 123.251 120.200 -0.102 0.000 2.374 81 E HA 0.158 4.509 4.350 0.003 0.000 0.260 81 E C -0.993 175.524 176.600 -0.138 0.000 1.101 81 E CA -0.413 55.928 56.400 -0.099 0.000 0.907 81 E CB 0.620 30.314 29.700 -0.011 0.000 1.014 81 E HN 0.431 nan 8.360 nan 0.000 0.427 82 Y N 0.491 120.740 120.300 -0.086 0.000 2.511 82 Y HA -0.128 4.423 4.550 0.003 0.000 0.347 82 Y C 1.832 177.678 175.900 -0.089 0.000 1.257 82 Y CA 0.491 58.527 58.100 -0.105 0.000 1.469 82 Y CB 0.563 38.947 38.460 -0.126 0.000 1.353 82 Y HN 0.521 nan 8.280 nan 0.000 0.617 83 S N 1.172 116.927 115.700 0.090 0.000 2.399 83 S HA -0.189 4.283 4.470 0.003 0.000 0.231 83 S C 2.054 176.659 174.600 0.008 0.000 1.022 83 S CA 1.623 59.850 58.200 0.045 0.000 0.983 83 S CB -0.208 63.024 63.200 0.054 0.000 0.803 83 S HN 0.744 nan 8.310 nan 0.000 0.480 84 R N 0.120 120.622 120.500 0.003 0.000 2.115 84 R HA 0.044 4.386 4.340 0.003 0.000 0.226 84 R C 1.162 177.390 176.300 -0.120 0.000 1.100 84 R CA 1.661 57.724 56.100 -0.061 0.000 0.980 84 R CB -0.610 29.637 30.300 -0.090 0.000 0.875 84 R HN 0.254 nan 8.270 nan 0.000 0.445 85 D N 0.458 120.802 120.400 -0.094 0.000 2.289 85 D HA 0.015 4.657 4.640 0.003 0.000 0.207 85 D C 0.127 176.226 176.300 -0.335 0.000 0.966 85 D CA 0.337 54.226 54.000 -0.184 0.000 0.868 85 D CB 0.010 40.778 40.800 -0.053 0.000 0.943 85 D HN 0.161 nan 8.370 nan 0.000 0.514 86 C N 0.378 119.558 119.300 -0.200 0.000 2.593 86 C HA 0.146 4.608 4.460 0.003 0.000 0.409 86 C C 1.458 176.325 174.990 -0.206 0.000 1.304 86 C CA -0.492 58.431 59.018 -0.159 0.000 2.007 86 C CB -1.041 26.685 27.740 -0.023 0.000 2.614 86 C HN 0.222 nan 8.230 nan 0.000 0.585 87 F N 3.227 123.182 119.950 0.007 0.000 2.661 87 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 87 F C 1.954 177.749 175.800 -0.008 0.000 1.137 87 F CA 0.011 58.011 58.000 -0.000 0.000 1.454 87 F CB -0.660 38.340 39.000 -0.001 0.000 1.103 87 F HN 0.711 nan 8.300 nan 0.000 0.577 88 C N 0.586 119.963 119.300 0.128 0.000 2.662 88 C HA 0.125 4.587 4.460 0.003 0.000 0.420 88 C C 0.832 175.830 174.990 0.013 0.000 1.314 88 C CA -1.289 57.761 59.018 0.055 0.000 1.963 88 C CB -0.103 27.648 27.740 0.019 0.000 2.686 88 C HN 0.492 nan 8.230 nan 0.000 0.609 89 E N 1.832 122.026 120.200 -0.010 0.000 1.833 89 E HA 0.086 4.438 4.350 0.003 0.000 0.258 89 E C -0.196 176.361 176.600 -0.072 0.000 1.257 89 E CA 0.415 56.799 56.400 -0.026 0.000 1.003 89 E CB -0.409 29.277 29.700 -0.024 0.000 1.068 89 E HN 0.871 nan 8.360 nan 0.000 0.422 90 D N 3.905 124.280 120.400 -0.043 0.000 4.201 90 D HA -0.279 4.362 4.640 0.003 0.000 0.238 90 D C -0.982 175.233 176.300 -0.141 0.000 1.070 90 D CA 1.931 55.914 54.000 -0.028 0.000 1.208 90 D CB -1.090 39.713 40.800 0.005 0.000 0.825 90 D HN 0.969 nan 8.370 nan 0.000 0.404 91 H N 0.574 119.653 119.070 0.015 0.000 4.198 91 H HA -0.115 4.443 4.556 0.003 0.000 0.264 91 H C -0.254 175.084 175.328 0.016 0.000 0.612 91 H CA 0.525 56.582 56.048 0.015 0.000 0.737 91 H CB -1.401 28.371 29.762 0.016 0.000 1.170 91 H HN 1.177 nan 8.280 nan 0.000 0.303 92 C N 1.239 120.638 119.300 0.164 0.000 3.214 92 C HA 0.556 5.018 4.460 0.003 0.000 0.378 92 C C 1.134 176.196 174.990 0.120 0.000 2.231 92 C CA 0.085 59.173 59.018 0.117 0.000 1.192 92 C CB 0.947 28.708 27.740 0.035 0.000 2.621 92 C HN 0.914 nan 8.230 nan 0.000 0.433 93 D N 0.150 120.593 120.400 0.072 0.000 2.269 93 D HA 0.007 4.649 4.640 0.003 0.000 0.208 93 D C 1.486 177.806 176.300 0.034 0.000 0.963 93 D CA 1.132 55.161 54.000 0.048 0.000 0.864 93 D CB -0.159 40.662 40.800 0.035 0.000 0.936 93 D HN 0.558 nan 8.370 nan 0.000 0.505 94 K N -0.306 120.116 120.400 0.038 0.000 2.458 94 K HA 0.081 4.402 4.320 0.003 0.000 0.194 94 K C 0.961 177.570 176.600 0.014 0.000 1.024 94 K CA 0.187 56.490 56.287 0.027 0.000 1.108 94 K CB 0.358 32.882 32.500 0.040 0.000 0.846 94 K HN 0.310 nan 8.250 nan 0.000 0.518 95 C N -3.249 116.064 119.300 0.021 0.000 4.717 95 C HA 0.192 4.654 4.460 0.003 0.000 0.495 95 C C 0.460 175.455 174.990 0.009 0.000 1.530 95 C CA -0.600 58.421 59.018 0.005 0.000 2.309 95 C CB -0.086 27.668 27.740 0.022 0.000 3.351 95 C HN 0.123 nan 8.230 nan 0.000 0.587 96 S N 0.469 116.191 115.700 0.035 0.000 2.548 96 S HA 0.820 5.292 4.470 0.003 0.000 0.286 96 S C -1.272 173.325 174.600 -0.005 0.000 1.098 96 S CA -0.364 57.845 58.200 0.014 0.000 0.930 96 S CB 1.992 65.201 63.200 0.015 0.000 1.070 96 S HN 0.508 nan 8.310 nan 0.000 0.480 97 V N 2.584 122.479 119.914 -0.033 0.000 2.378 97 V HA 0.401 4.523 4.120 0.003 0.000 0.288 97 V C -0.376 175.679 176.094 -0.066 0.000 1.016 97 V CA -0.721 61.553 62.300 -0.044 0.000 0.840 97 V CB 1.441 33.234 31.823 -0.050 0.000 0.994 97 V HN 0.846 nan 8.190 nan 0.000 0.431 98 V N 7.177 127.053 119.914 -0.063 0.000 2.488 98 V HA 0.377 4.499 4.120 0.003 0.000 0.277 98 V C 0.057 176.117 176.094 -0.055 0.000 1.046 98 V CA -0.065 62.191 62.300 -0.073 0.000 0.986 98 V CB 1.112 32.906 31.823 -0.049 0.000 0.989 98 V HN 0.611 nan 8.190 nan 0.000 0.475 99 L N 4.524 125.714 121.223 -0.054 0.000 2.333 99 L HA 0.743 5.085 4.340 0.003 0.000 0.269 99 L C -0.018 176.834 176.870 -0.030 0.000 1.010 99 L CA -0.217 54.598 54.840 -0.040 0.000 0.818 99 L CB 2.508 44.544 42.059 -0.038 0.000 1.306 99 L HN 0.599 nan 8.230 nan 0.000 0.430 100 T N 2.623 117.165 114.554 -0.020 0.000 2.916 100 T HA 0.592 4.944 4.350 0.003 0.000 0.298 100 T C -1.255 173.440 174.700 -0.008 0.000 1.031 100 T CA -0.427 61.664 62.100 -0.014 0.000 0.993 100 T CB 2.077 70.939 68.868 -0.009 0.000 1.045 100 T HN 0.225 nan 8.240 nan 0.000 0.454 101 L N 3.003 124.219 121.223 -0.012 0.000 2.356 101 L HA 0.615 4.957 4.340 0.003 0.000 0.277 101 L C -1.103 175.757 176.870 -0.016 0.000 0.996 101 L CA -0.128 54.706 54.840 -0.010 0.000 0.822 101 L CB 1.769 43.820 42.059 -0.013 0.000 1.256 101 L HN 0.659 nan 8.230 nan 0.000 0.413 102 Q N 3.900 123.695 119.800 -0.009 0.000 2.305 102 Q HA 0.886 5.228 4.340 0.003 0.000 0.271 102 Q C -1.483 174.516 176.000 -0.003 0.000 1.046 102 Q CA -0.808 54.986 55.803 -0.015 0.000 0.798 102 Q CB 2.496 31.234 28.738 0.001 0.000 1.286 102 Q HN 0.773 nan 8.270 nan 0.000 0.435 103 A N 2.551 125.357 122.820 -0.024 0.000 2.465 103 A HA 0.693 5.014 4.320 0.003 0.000 0.292 103 A C -2.001 175.585 177.584 0.002 0.000 1.041 103 A CA -0.412 51.630 52.037 0.009 0.000 0.718 103 A CB 0.829 19.823 19.000 -0.011 0.000 1.266 103 A HN 0.698 nan 8.150 nan 0.000 0.403 104 F N 1.099 121.042 119.950 -0.012 0.000 2.518 104 F HA 0.631 5.160 4.527 0.004 0.000 0.338 104 F C 1.284 177.076 175.800 -0.014 0.000 1.065 104 F CA -0.413 57.580 58.000 -0.012 0.000 1.012 104 F CB 2.046 41.042 39.000 -0.007 0.000 1.297 104 F HN 0.639 nan 8.300 nan 0.000 0.489 105 G N 1.101 110.205 108.800 0.507 0.000 4.464 105 G HA2 0.175 4.136 3.960 0.003 0.000 0.297 105 G HA3 0.175 4.136 3.960 0.003 0.000 0.297 105 G C 0.206 175.165 174.900 0.099 0.000 1.342 105 G CA -0.197 45.032 45.100 0.215 0.000 1.335 105 G HN 0.749 nan 8.290 nan 0.000 0.609 106 E N 0.316 120.536 120.200 0.032 0.000 2.347 106 E HA -0.051 4.300 4.350 0.003 0.000 0.196 106 E C 1.520 178.101 176.600 -0.032 0.000 1.008 106 E CA 0.342 56.699 56.400 -0.071 0.000 0.852 106 E CB 0.245 29.886 29.700 -0.099 0.000 0.783 106 E HN 0.560 nan 8.360 nan 0.000 0.505 107 S N 0.180 115.881 115.700 0.001 0.000 2.632 107 S HA 0.169 4.641 4.470 0.003 0.000 0.271 107 S C 0.921 175.523 174.600 0.003 0.000 1.260 107 S CA -0.826 57.376 58.200 0.002 0.000 1.010 107 S CB 1.969 65.177 63.200 0.013 0.000 0.965 107 S HN -0.054 nan 8.310 nan 0.000 0.534 108 E N 1.034 121.235 120.200 0.000 0.000 2.072 108 E HA -0.037 4.314 4.350 0.003 0.000 0.190 108 E C 1.221 177.823 176.600 0.004 0.000 0.982 108 E CA 1.122 57.523 56.400 0.001 0.000 0.803 108 E CB -0.116 29.584 29.700 -0.001 0.000 0.755 108 E HN 0.821 nan 8.360 nan 0.000 0.453 109 S N -0.274 115.430 115.700 0.006 0.000 2.666 109 S HA 0.245 4.716 4.470 0.003 0.000 0.279 109 S C 0.277 174.880 174.600 0.006 0.000 1.149 109 S CA -0.786 57.418 58.200 0.006 0.000 1.020 109 S CB 0.997 64.202 63.200 0.008 0.000 1.127 109 S HN -0.116 nan 8.310 nan 0.000 0.537 110 T N 2.470 117.026 114.554 0.002 0.000 2.853 110 T HA 0.336 4.688 4.350 0.003 0.000 0.298 110 T C -0.177 174.520 174.700 -0.006 0.000 0.978 110 T CA 0.032 62.129 62.100 -0.005 0.000 1.152 110 T CB -0.144 68.719 68.868 -0.009 0.000 0.914 110 T HN 0.658 nan 8.240 nan 0.000 0.539 111 T N 4.944 119.489 114.554 -0.016 0.000 2.824 111 T HA 0.364 4.715 4.350 0.003 0.000 0.280 111 T C 0.173 174.824 174.700 -0.081 0.000 0.995 111 T CA -0.967 61.119 62.100 -0.023 0.000 1.009 111 T CB 0.780 69.647 68.868 -0.003 0.000 0.955 111 T HN 0.469 nan 8.240 nan 0.000 0.452 112 N N 1.526 120.143 118.700 -0.138 0.000 2.405 112 N HA 0.462 5.204 4.740 0.003 0.000 0.299 112 N C -1.108 174.113 175.510 -0.481 0.000 1.075 112 N CA -0.518 52.316 53.050 -0.360 0.000 0.884 112 N CB 2.340 40.506 38.487 -0.535 0.000 1.194 112 N HN 0.262 nan 8.380 nan 0.000 0.491 113 V N 3.351 122.984 119.914 -0.468 0.000 2.311 113 V HA 0.324 4.446 4.120 0.003 0.000 0.275 113 V C -0.660 175.216 176.094 -0.364 0.000 1.022 113 V CA -0.571 61.541 62.300 -0.313 0.000 0.830 113 V CB -0.488 31.248 31.823 -0.145 0.000 1.012 113 V HN 0.536 nan 8.190 nan 0.000 0.452 114 Y N 1.815 122.121 120.300 0.010 0.000 2.545 114 Y HA 0.276 4.828 4.550 0.003 0.000 0.324 114 Y C 1.856 177.761 175.900 0.008 0.000 1.220 114 Y CA -0.275 57.831 58.100 0.009 0.000 1.290 114 Y CB 1.133 39.599 38.460 0.011 0.000 1.355 114 Y HN 0.593 nan 8.280 nan 0.000 0.516 115 S N -0.571 115.243 115.700 0.190 0.000 2.507 115 S HA -0.168 4.304 4.470 0.003 0.000 0.235 115 S C 1.384 176.038 174.600 0.089 0.000 0.988 115 S CA 1.063 59.323 58.200 0.100 0.000 0.944 115 S CB -0.571 62.673 63.200 0.073 0.000 0.762 115 S HN 0.764 nan 8.310 nan 0.000 0.526 116 K N 1.287 121.756 120.400 0.114 0.000 2.366 116 K HA 0.038 4.360 4.320 0.003 0.000 0.198 116 K C 0.840 177.488 176.600 0.081 0.000 1.044 116 K CA 1.207 57.545 56.287 0.086 0.000 0.973 116 K CB -0.167 32.376 32.500 0.072 0.000 0.767 116 K HN 0.162 nan 8.250 nan 0.000 0.475 117 D N 1.128 121.581 120.400 0.088 0.000 2.347 117 D HA 0.003 4.645 4.640 0.003 0.000 0.215 117 D C 0.256 176.581 176.300 0.041 0.000 0.976 117 D CA 0.437 54.476 54.000 0.065 0.000 0.884 117 D CB 0.058 40.894 40.800 0.059 0.000 0.915 117 D HN 0.241 nan 8.370 nan 0.000 0.526 118 L N 1.645 122.891 121.223 0.037 0.000 2.410 118 L HA 0.100 4.441 4.340 0.003 0.000 0.273 118 L C 0.272 177.153 176.870 0.017 0.000 1.144 118 L CA -0.454 54.398 54.840 0.019 0.000 0.863 118 L CB 1.103 43.169 42.059 0.012 0.000 1.140 118 L HN -0.182 nan 8.230 nan 0.000 0.463 119 V N 1.942 121.861 119.914 0.007 0.000 2.513 119 V HA 0.530 4.651 4.120 0.003 0.000 0.299 119 V C -0.023 176.061 176.094 -0.017 0.000 1.035 119 V CA -0.837 61.465 62.300 0.004 0.000 0.889 119 V CB 1.644 33.474 31.823 0.011 0.000 0.988 119 V HN 0.486 nan 8.190 nan 0.000 0.440 120 I N 4.014 124.563 120.570 -0.034 0.000 2.352 120 I HA 0.268 4.440 4.170 0.003 0.000 0.290 120 I C 0.895 176.992 176.117 -0.032 0.000 1.036 120 I CA -0.097 61.168 61.300 -0.058 0.000 1.336 120 I CB 1.511 39.437 38.000 -0.123 0.000 1.407 120 I HN 0.523 nan 8.210 nan 0.000 0.497 121 V N 3.685 123.583 119.914 -0.025 0.000 2.627 121 V HA -0.032 4.089 4.120 0.003 0.000 0.239 121 V C 1.163 177.254 176.094 -0.004 0.000 1.077 121 V CA 0.651 62.946 62.300 -0.009 0.000 1.103 121 V CB 0.085 31.907 31.823 -0.002 0.000 0.802 121 V HN 0.864 nan 8.190 nan 0.000 0.482 122 S N 1.448 117.144 115.700 -0.006 0.000 2.584 122 S HA 0.092 4.564 4.470 0.003 0.000 0.270 122 S C 0.043 174.641 174.600 -0.003 0.000 1.346 122 S CA -0.299 57.905 58.200 0.006 0.000 1.018 122 S CB 0.168 63.378 63.200 0.016 0.000 0.899 122 S HN 0.438 nan 8.310 nan 0.000 0.542 123 N N 0.229 118.933 118.700 0.007 0.000 2.447 123 N HA 0.031 4.773 4.740 0.003 0.000 0.263 123 N C 0.482 175.991 175.510 -0.003 0.000 1.226 123 N CA -0.218 52.834 53.050 0.005 0.000 0.906 123 N CB 0.352 38.846 38.487 0.012 0.000 1.060 123 N HN 0.677 nan 8.380 nan 0.000 0.468 124 L N 4.206 125.425 121.223 -0.006 0.000 2.313 124 L HA 0.158 4.500 4.340 0.003 0.000 0.214 124 L C 0.816 177.690 176.870 0.006 0.000 1.119 124 L CA 0.733 55.567 54.840 -0.010 0.000 0.809 124 L CB -0.219 41.837 42.059 -0.004 0.000 0.933 124 L HN 0.707 nan 8.230 nan 0.000 0.449 125 M N -0.554 119.052 119.600 0.011 0.000 2.818 125 M HA -0.218 4.264 4.480 0.003 0.000 0.204 125 M C 1.219 177.530 176.300 0.017 0.000 0.552 125 M CA 0.916 56.224 55.300 0.013 0.000 0.687 125 M CB -2.775 29.832 32.600 0.011 0.000 2.512 125 M HN 0.497 nan 8.290 nan 0.000 0.563 126 G N 0.674 109.489 108.800 0.024 0.000 2.189 126 G HA2 -0.337 3.625 3.960 0.003 0.000 0.267 126 G HA3 -0.337 3.625 3.960 0.003 0.000 0.267 126 G C 0.195 175.114 174.900 0.031 0.000 0.975 126 G CA 1.019 46.136 45.100 0.028 0.000 0.644 126 G HN 0.822 nan 8.290 nan 0.000 0.537 127 R N -0.458 120.061 120.500 0.031 0.000 2.486 127 R HA 0.560 4.902 4.340 0.003 0.000 0.286 127 R C -0.363 175.970 176.300 0.054 0.000 0.999 127 R CA -0.925 55.193 56.100 0.031 0.000 0.993 127 R CB 0.720 31.031 30.300 0.018 0.000 1.084 127 R HN 0.012 nan 8.270 nan 0.000 0.487 128 N N 2.206 120.939 118.700 0.055 0.000 2.406 128 N HA 0.158 4.900 4.740 0.003 0.000 0.269 128 N C -1.316 174.249 175.510 0.091 0.000 1.210 128 N CA -0.012 53.089 53.050 0.086 0.000 0.966 128 N CB -0.185 38.331 38.487 0.048 0.000 1.293 128 N HN 0.610 nan 8.380 nan 0.000 0.491 129 I N 0.282 120.927 120.570 0.125 0.000 3.066 129 I HA 0.504 4.676 4.170 0.003 0.000 0.307 129 I C 1.001 177.131 176.117 0.022 0.000 1.366 129 I CA 0.227 61.566 61.300 0.066 0.000 0.972 129 I CB 1.710 39.720 38.000 0.017 0.000 1.307 129 I HN 0.484 nan 8.210 nan 0.000 0.470 130 G N 2.322 111.118 108.800 -0.006 0.000 2.396 130 G HA2 -0.233 3.728 3.960 0.003 0.000 0.242 130 G HA3 -0.233 3.728 3.960 0.003 0.000 0.242 130 G C 0.442 175.295 174.900 -0.079 0.000 1.069 130 G CA 0.451 45.507 45.100 -0.072 0.000 0.633 130 G HN 0.810 nan 8.290 nan 0.000 0.517 131 H N 3.215 122.291 119.070 0.010 0.000 3.001 131 H HA 0.222 4.780 4.556 0.003 0.000 0.334 131 H C -1.873 173.462 175.328 0.011 0.000 1.034 131 H CA 0.087 56.141 56.048 0.010 0.000 1.420 131 H CB 0.700 30.467 29.762 0.009 0.000 1.405 131 H HN 0.318 nan 8.280 nan 0.000 0.593 132 P HA 0.096 nan 4.420 nan 0.000 0.271 132 P C 0.097 177.442 177.300 0.075 0.000 1.218 132 P CA 0.009 63.155 63.100 0.077 0.000 0.780 132 P CB 0.848 32.586 31.700 0.062 0.000 0.901 133 I N 3.463 124.064 120.570 0.051 0.000 2.315 133 I HA 0.185 4.357 4.170 0.003 0.000 0.291 133 I C 0.520 176.651 176.117 0.024 0.000 1.006 133 I CA -0.789 60.533 61.300 0.036 0.000 1.265 133 I CB 0.480 38.499 38.000 0.032 0.000 1.387 133 I HN 0.185 nan 8.210 nan 0.000 0.475 134 I N 4.250 124.828 120.570 0.014 0.000 2.337 134 I HA 0.308 4.480 4.170 0.003 0.000 0.285 134 I C 0.662 176.776 176.117 -0.006 0.000 1.041 134 I CA -0.077 61.224 61.300 0.001 0.000 1.199 134 I CB 0.808 38.803 38.000 -0.009 0.000 1.370 134 I HN 0.488 nan 8.210 nan 0.000 0.470 135 Q N 1.883 121.681 119.800 -0.004 0.000 2.392 135 Q HA 0.124 4.466 4.340 0.003 0.000 0.203 135 Q C 0.234 176.226 176.000 -0.014 0.000 0.917 135 Q CA 0.295 56.096 55.803 -0.004 0.000 0.939 135 Q CB 0.336 29.076 28.738 0.003 0.000 1.063 135 Q HN 0.747 nan 8.270 nan 0.000 0.516 136 D N 1.100 121.484 120.400 -0.026 0.000 2.368 136 D HA -0.039 4.603 4.640 0.003 0.000 0.240 136 D C 0.882 177.157 176.300 -0.043 0.000 1.169 136 D CA 0.238 54.212 54.000 -0.044 0.000 0.906 136 D CB 1.204 41.955 40.800 -0.082 0.000 1.187 136 D HN -0.091 nan 8.370 nan 0.000 0.435 137 K N 1.506 121.880 120.400 -0.044 0.000 2.031 137 K HA -0.157 4.165 4.320 0.003 0.000 0.205 137 K C 1.554 178.126 176.600 -0.047 0.000 1.049 137 K CA 1.157 57.422 56.287 -0.037 0.000 0.939 137 K CB 0.154 32.636 32.500 -0.030 0.000 0.717 137 K HN 0.279 nan 8.250 nan 0.000 0.438 138 E N -0.914 119.245 120.200 -0.069 0.000 2.107 138 E HA -0.016 4.336 4.350 0.003 0.000 0.191 138 E C 0.804 177.358 176.600 -0.078 0.000 0.982 138 E CA 1.221 57.574 56.400 -0.078 0.000 0.809 138 E CB 0.240 29.872 29.700 -0.112 0.000 0.756 138 E HN 0.583 nan 8.360 nan 0.000 0.459 139 G N 0.820 109.567 108.800 -0.088 0.000 2.151 139 G HA2 -0.192 3.770 3.960 0.003 0.000 0.156 139 G HA3 -0.192 3.770 3.960 0.003 0.000 0.156 139 G C -0.439 174.407 174.900 -0.089 0.000 1.017 139 G CA -0.061 44.997 45.100 -0.070 0.000 0.686 139 G HN 0.323 nan 8.290 nan 0.000 0.503 140 N N -0.206 118.397 118.700 -0.162 0.000 2.732 140 N HA 0.454 5.195 4.740 0.003 0.000 0.235 140 N C 0.457 175.772 175.510 -0.325 0.000 1.466 140 N CA -0.181 52.735 53.050 -0.222 0.000 0.751 140 N CB 1.170 39.473 38.487 -0.308 0.000 1.317 140 N HN 0.461 nan 8.380 nan 0.000 0.525 141 G N 0.026 108.759 108.800 -0.111 0.000 2.568 141 G HA2 0.519 4.481 3.960 0.003 0.000 0.293 141 G HA3 0.519 4.481 3.960 0.003 0.000 0.293 141 G C 0.188 175.149 174.900 0.101 0.000 1.347 141 G CA -0.649 44.431 45.100 -0.035 0.000 1.039 141 G HN 0.393 nan 8.290 nan 0.000 0.523 142 V N -1.000 118.977 119.914 0.105 0.000 4.923 142 V HA -0.172 3.949 4.120 0.003 0.000 0.378 142 V C 0.072 176.269 176.094 0.171 0.000 0.678 142 V CA 0.023 62.389 62.300 0.110 0.000 1.503 142 V CB -1.433 30.428 31.823 0.064 0.000 1.812 142 V HN 0.830 nan 8.190 nan 0.000 0.469 143 L N 5.592 126.917 121.223 0.170 0.000 2.485 143 L HA 0.327 4.668 4.340 0.003 0.000 0.279 143 L C 1.122 178.012 176.870 0.032 0.000 1.124 143 L CA 0.733 55.638 54.840 0.107 0.000 0.888 143 L CB 0.450 42.566 42.059 0.094 0.000 1.217 143 L HN 0.514 nan 8.230 nan 0.000 0.464 144 I N 3.827 124.391 120.570 -0.010 0.000 2.141 144 I HA -0.083 4.089 4.170 0.003 0.000 0.236 144 I C 0.988 177.100 176.117 -0.009 0.000 1.071 144 I CA 1.250 62.548 61.300 -0.003 0.000 1.345 144 I CB -0.181 37.810 38.000 -0.014 0.000 1.066 144 I HN 0.795 nan 8.210 nan 0.000 0.406 145 C N -1.625 117.635 119.300 -0.067 0.000 3.293 145 C HA 0.583 5.045 4.460 0.003 0.000 0.362 145 C C -1.243 173.674 174.990 -0.122 0.000 1.539 145 C CA -1.338 57.634 59.018 -0.078 0.000 1.201 145 C CB 1.462 29.161 27.740 -0.068 0.000 1.770 145 C HN 0.162 nan 8.230 nan 0.000 0.440 146 K N 0.314 120.649 120.400 -0.108 0.000 2.375 146 K HA 0.886 5.208 4.320 0.003 0.000 0.249 146 K C -1.444 175.106 176.600 -0.083 0.000 0.942 146 K CA -0.404 55.821 56.287 -0.104 0.000 0.806 146 K CB 2.031 34.480 32.500 -0.086 0.000 1.227 146 K HN 0.639 nan 8.250 nan 0.000 0.430 147 L N 1.156 122.339 121.223 -0.067 0.000 2.350 147 L HA 0.629 4.970 4.340 0.003 0.000 0.260 147 L C -0.600 176.256 176.870 -0.023 0.000 1.015 147 L CA -1.008 53.806 54.840 -0.044 0.000 0.821 147 L CB 2.309 44.347 42.059 -0.036 0.000 1.370 147 L HN 0.525 nan 8.230 nan 0.000 0.416 148 R N 1.197 121.691 120.500 -0.010 0.000 2.774 148 R HA 0.352 4.694 4.340 0.003 0.000 0.272 148 R C -0.039 176.273 176.300 0.020 0.000 1.000 148 R CA -0.347 55.754 56.100 0.002 0.000 0.906 148 R CB 2.168 32.463 30.300 -0.008 0.000 1.227 148 R HN 0.681 nan 8.270 nan 0.000 0.468 149 K N 0.275 120.689 120.400 0.024 0.000 10.248 149 K HA -0.269 4.053 4.320 0.003 0.000 0.479 149 K C 0.426 177.064 176.600 0.064 0.000 0.461 149 K CA 2.364 58.670 56.287 0.032 0.000 1.712 149 K CB -1.763 30.750 32.500 0.022 0.000 0.800 149 K HN 0.785 nan 8.250 nan 0.000 1.182 150 G N 1.092 109.941 108.800 0.083 0.000 4.299 150 G HA2 0.236 4.198 3.960 0.003 0.000 0.290 150 G HA3 0.236 4.198 3.960 0.003 0.000 0.290 150 G C -0.773 174.210 174.900 0.138 0.000 1.019 150 G CA -0.249 44.947 45.100 0.160 0.000 0.790 150 G HN 0.318 nan 8.290 nan 0.000 0.452 151 Q N 0.579 120.418 119.800 0.065 0.000 2.352 151 Q HA 0.433 4.774 4.340 0.003 0.000 0.260 151 Q C -0.555 175.401 176.000 -0.073 0.000 0.976 151 Q CA 0.350 56.147 55.803 -0.010 0.000 0.881 151 Q CB 1.528 30.253 28.738 -0.022 0.000 1.235 151 Q HN 0.381 nan 8.270 nan 0.000 0.419 152 E N 1.905 122.003 120.200 -0.169 0.000 2.317 152 E HA 0.523 4.874 4.350 0.003 0.000 0.270 152 E C -1.964 174.523 176.600 -0.189 0.000 0.885 152 E CA -0.868 55.356 56.400 -0.294 0.000 0.760 152 E CB 1.417 30.770 29.700 -0.578 0.000 1.227 152 E HN 0.327 nan 8.360 nan 0.000 0.434 153 L N 3.548 124.671 121.223 -0.166 0.000 2.491 153 L HA 0.447 4.789 4.340 0.003 0.000 0.267 153 L C -1.732 175.080 176.870 -0.097 0.000 0.971 153 L CA -0.231 54.543 54.840 -0.109 0.000 0.857 153 L CB 1.205 43.217 42.059 -0.078 0.000 1.226 153 L HN 0.380 nan 8.230 nan 0.000 0.408 154 K N 6.012 126.359 120.400 -0.088 0.000 2.274 154 K HA 0.759 5.081 4.320 0.003 0.000 0.262 154 K C -1.420 175.154 176.600 -0.043 0.000 0.961 154 K CA -0.535 55.713 56.287 -0.064 0.000 0.833 154 K CB 1.949 34.408 32.500 -0.069 0.000 1.102 154 K HN 0.514 nan 8.250 nan 0.000 0.436 155 L N 1.413 122.617 121.223 -0.032 0.000 2.393 155 L HA 0.509 4.851 4.340 0.003 0.000 0.260 155 L C -0.671 176.187 176.870 -0.021 0.000 1.002 155 L CA -0.814 54.012 54.840 -0.025 0.000 0.818 155 L CB 2.721 44.766 42.059 -0.023 0.000 1.369 155 L HN 0.559 nan 8.230 nan 0.000 0.412 156 T N 0.266 114.808 114.554 -0.020 0.000 2.824 156 T HA 0.512 4.864 4.350 0.003 0.000 0.282 156 T C -0.917 173.763 174.700 -0.032 0.000 0.993 156 T CA -0.372 61.714 62.100 -0.023 0.000 0.967 156 T CB 1.272 70.131 68.868 -0.015 0.000 0.960 156 T HN 0.461 nan 8.240 nan 0.000 0.441 157 C N 2.699 121.973 119.300 -0.044 0.000 2.507 157 C HA 0.814 5.275 4.460 0.003 0.000 0.319 157 C C -0.177 174.760 174.990 -0.088 0.000 1.208 157 C CA -0.695 58.290 59.018 -0.055 0.000 1.619 157 C CB 1.302 29.016 27.740 -0.044 0.000 2.230 157 C HN 0.718 nan 8.230 nan 0.000 0.492 158 V N 2.619 122.471 119.914 -0.103 0.000 2.444 158 V HA 0.724 4.846 4.120 0.003 0.000 0.294 158 V C 0.126 176.179 176.094 -0.068 0.000 1.022 158 V CA -0.224 61.980 62.300 -0.160 0.000 0.850 158 V CB 1.524 33.169 31.823 -0.297 0.000 0.992 158 V HN 1.048 nan 8.190 nan 0.000 0.426 159 A N 5.467 128.262 122.820 -0.042 0.000 2.271 159 A HA 0.795 5.116 4.320 0.003 0.000 0.317 159 A C -0.173 177.446 177.584 0.059 0.000 1.245 159 A CA -0.579 51.481 52.037 0.038 0.000 0.857 159 A CB 0.689 19.709 19.000 0.033 0.000 1.175 159 A HN 0.820 nan 8.150 nan 0.000 0.512 160 K N 1.326 121.808 120.400 0.137 0.000 2.288 160 K HA 0.403 4.725 4.320 0.003 0.000 0.234 160 K C 0.799 177.408 176.600 0.015 0.000 1.037 160 K CA -0.839 55.491 56.287 0.071 0.000 0.914 160 K CB 1.481 34.028 32.500 0.077 0.000 1.197 160 K HN 0.663 nan 8.250 nan 0.000 0.471 161 K N 0.330 120.618 120.400 -0.186 0.000 1.997 161 K HA 0.038 4.359 4.320 0.003 0.000 0.219 161 K C 0.028 176.161 176.600 -0.779 0.000 1.023 161 K CA 1.499 57.547 56.287 -0.398 0.000 1.003 161 K CB -0.503 31.588 32.500 -0.682 0.000 0.842 161 K HN 0.793 nan 8.250 nan 0.000 0.445 162 G N 0.771 109.117 108.800 -0.757 0.000 2.750 162 G HA2 -0.188 3.774 3.960 0.003 0.000 0.686 162 G HA3 -0.188 3.774 3.960 0.003 0.000 0.686 162 G C -0.302 174.111 174.900 -0.812 0.000 1.395 162 G CA -0.009 44.337 45.100 -1.256 0.000 0.918 162 G HN 0.645 nan 8.290 nan 0.000 0.594 163 I N -1.114 119.270 120.570 -0.310 0.000 3.133 163 I HA 0.861 5.032 4.170 0.003 0.000 0.311 163 I C 1.318 177.585 176.117 0.250 0.000 1.072 163 I CA -0.775 60.543 61.300 0.030 0.000 1.015 163 I CB 1.652 39.674 38.000 0.037 0.000 1.233 163 I HN 1.056 nan 8.210 nan 0.000 0.473 164 A N 1.360 124.316 122.820 0.226 0.000 2.066 164 A HA -0.022 4.300 4.320 0.003 0.000 0.218 164 A C 2.056 179.728 177.584 0.147 0.000 1.157 164 A CA 1.053 53.218 52.037 0.213 0.000 0.670 164 A CB -0.617 18.459 19.000 0.128 0.000 0.804 164 A HN 0.825 nan 8.150 nan 0.000 0.453 165 K N -0.508 119.959 120.400 0.111 0.000 2.097 165 K HA -0.167 4.155 4.320 0.003 0.000 0.206 165 K C 2.011 178.676 176.600 0.109 0.000 1.049 165 K CA 1.531 57.864 56.287 0.076 0.000 0.933 165 K CB -0.056 32.468 32.500 0.040 0.000 0.717 165 K HN 0.692 nan 8.250 nan 0.000 0.442 166 E N -0.505 119.795 120.200 0.167 0.000 2.072 166 E HA -0.114 4.238 4.350 0.003 0.000 0.190 166 E C 0.223 177.048 176.600 0.374 0.000 0.982 166 E CA 0.787 57.326 56.400 0.232 0.000 0.803 166 E CB 0.361 30.187 29.700 0.210 0.000 0.755 166 E HN 0.190 nan 8.360 nan 0.000 0.453 167 H N -2.730 116.547 119.070 0.345 0.000 3.112 167 H HA 0.250 4.808 4.556 0.003 0.000 0.347 167 H C -0.562 174.865 175.328 0.165 0.000 1.188 167 H CA 0.274 56.446 56.048 0.207 0.000 1.240 167 H CB 1.618 31.445 29.762 0.108 0.000 1.920 167 H HN 0.053 nan 8.280 nan 0.000 0.535 168 A N 4.090 126.630 122.820 -0.468 0.000 2.172 168 A HA -0.126 4.195 4.320 0.003 0.000 0.216 168 A C 2.083 179.607 177.584 -0.099 0.000 1.154 168 A CA 1.262 53.166 52.037 -0.222 0.000 0.701 168 A CB -0.470 18.372 19.000 -0.263 0.000 0.789 168 A HN 0.716 nan 8.150 nan 0.000 0.465 169 K N -1.491 118.886 120.400 -0.038 0.000 2.211 169 K HA -0.136 4.186 4.320 0.003 0.000 0.203 169 K C 0.436 176.955 176.600 -0.134 0.000 1.050 169 K CA 0.827 57.056 56.287 -0.096 0.000 0.945 169 K CB -0.193 32.188 32.500 -0.198 0.000 0.732 169 K HN 0.557 nan 8.250 nan 0.000 0.451 170 W N 2.777 124.141 121.300 0.107 0.000 2.666 170 W HA 0.296 4.956 4.660 0.001 0.000 0.445 170 W C -0.100 176.442 176.519 0.039 0.000 0.693 170 W CA -0.444 56.938 57.345 0.063 0.000 2.192 170 W CB -0.264 29.241 29.460 0.074 0.000 1.086 170 W HN 0.139 nan 8.180 nan 0.000 0.747 171 G N 2.302 111.200 108.800 0.163 0.000 2.468 171 G HA2 0.296 4.257 3.960 0.003 0.000 0.320 171 G HA3 0.296 4.257 3.960 0.003 0.000 0.320 171 G C -1.449 173.500 174.900 0.082 0.000 1.137 171 G CA -0.872 44.290 45.100 0.104 0.000 0.984 171 G HN -0.128 nan 8.290 nan 0.000 0.462 172 P HA 0.100 nan 4.420 nan 0.000 0.245 172 P C 1.414 178.746 177.300 0.054 0.000 1.206 172 P CA 0.478 63.618 63.100 0.067 0.000 0.781 172 P CB 0.867 32.607 31.700 0.066 0.000 0.994 173 A N 1.093 123.944 122.820 0.051 0.000 2.260 173 A HA 0.431 4.753 4.320 0.003 0.000 0.208 173 A C 1.827 179.436 177.584 0.041 0.000 1.588 173 A CA 2.286 54.351 52.037 0.047 0.000 0.600 173 A CB -1.197 17.828 19.000 0.042 0.000 1.142 173 A HN 0.249 nan 8.150 nan 0.000 0.494 174 A N -3.007 119.833 122.820 0.033 0.000 1.423 174 A HA 0.382 4.703 4.320 0.003 0.000 0.206 174 A C 0.776 178.377 177.584 0.029 0.000 0.579 174 A CA 1.199 53.252 52.037 0.027 0.000 1.148 174 A CB -1.607 17.410 19.000 0.029 0.000 1.449 174 A HN 2.605 nan 8.150 nan 0.000 0.718 175 A N -0.916 121.927 122.820 0.038 0.000 2.566 175 A HA 0.725 5.046 4.320 0.003 0.000 0.297 175 A C -1.002 176.616 177.584 0.056 0.000 1.059 175 A CA 0.269 52.331 52.037 0.042 0.000 0.691 175 A CB 0.913 19.936 19.000 0.039 0.000 1.282 175 A HN 1.294 nan 8.150 nan 0.000 0.401 176 I N 1.772 122.379 120.570 0.063 0.000 2.468 176 I HA 0.265 4.437 4.170 0.003 0.000 0.285 176 I C -0.095 176.085 176.117 0.106 0.000 1.039 176 I CA -0.249 61.102 61.300 0.084 0.000 1.074 176 I CB 2.050 40.105 38.000 0.091 0.000 1.228 176 I HN 0.713 nan 8.210 nan 0.000 0.436 177 E N 5.337 125.594 120.200 0.096 0.000 2.360 177 E HA 0.301 4.652 4.350 0.003 0.000 0.269 177 E C -1.372 175.346 176.600 0.198 0.000 1.022 177 E CA 0.069 56.536 56.400 0.112 0.000 0.887 177 E CB 1.586 31.319 29.700 0.054 0.000 0.990 177 E HN 0.322 nan 8.360 nan 0.000 0.426 178 F N 2.379 122.361 119.950 0.053 0.000 2.607 178 F HA 0.280 4.809 4.527 0.003 0.000 0.322 178 F C -0.980 174.907 175.800 0.145 0.000 1.176 178 F CA -0.385 57.679 58.000 0.107 0.000 0.977 178 F CB 1.519 40.586 39.000 0.111 0.000 1.242 178 F HN 0.392 nan 8.300 nan 0.000 0.465 179 E N 5.414 125.460 120.200 -0.257 0.000 2.354 179 E HA 0.384 4.736 4.350 0.003 0.000 0.283 179 E C -2.025 174.523 176.600 -0.086 0.000 0.938 179 E CA -0.730 55.588 56.400 -0.136 0.000 0.777 179 E CB 1.976 31.639 29.700 -0.062 0.000 1.222 179 E HN 0.574 nan 8.360 nan 0.000 0.423 180 Y N 1.303 121.467 120.300 -0.227 0.000 2.524 180 Y HA 0.593 5.145 4.550 0.003 0.000 0.347 180 Y C -0.619 175.165 175.900 -0.192 0.000 1.005 180 Y CA -1.199 56.705 58.100 -0.325 0.000 1.025 180 Y CB 1.487 39.510 38.460 -0.729 0.000 1.275 180 Y HN 0.543 nan 8.280 nan 0.000 0.460 181 D N 3.291 123.656 120.400 -0.058 0.000 3.278 181 D HA -0.138 4.504 4.640 0.003 0.000 0.233 181 D C -1.863 174.360 176.300 -0.129 0.000 1.149 181 D CA 0.680 54.642 54.000 -0.064 0.000 0.957 181 D CB 0.180 40.926 40.800 -0.089 0.000 0.913 181 D HN 0.538 nan 8.370 nan 0.000 0.409 182 P HA -0.148 nan 4.420 nan 0.000 0.214 182 P C 0.651 177.755 177.300 -0.326 0.000 1.163 182 P CA 1.169 64.061 63.100 -0.346 0.000 0.883 182 P CB -0.118 31.246 31.700 -0.560 0.000 0.788 183 W N 0.513 121.796 121.300 -0.027 0.000 2.218 183 W HA 0.215 4.876 4.660 0.003 0.000 0.326 183 W C 1.028 177.559 176.519 0.019 0.000 1.276 183 W CA -0.757 56.588 57.345 0.001 0.000 1.210 183 W CB -0.554 28.908 29.460 0.003 0.000 1.143 183 W HN -0.115 nan 8.180 nan 0.000 0.563 184 N N 2.789 121.671 118.700 0.304 0.000 3.103 184 N HA -0.003 4.739 4.740 0.003 0.000 0.305 184 N C 0.833 176.470 175.510 0.211 0.000 1.232 184 N CA 0.299 53.464 53.050 0.191 0.000 1.190 184 N CB -0.005 38.599 38.487 0.195 0.000 1.461 184 N HN 0.365 nan 8.380 nan 0.000 0.538 185 K N 0.001 120.530 120.400 0.215 0.000 2.296 185 K HA 0.021 4.343 4.320 0.003 0.000 0.200 185 K C 0.691 177.490 176.600 0.331 0.000 1.048 185 K CA 0.737 57.164 56.287 0.233 0.000 0.966 185 K CB 0.320 32.914 32.500 0.156 0.000 0.754 185 K HN 0.278 nan 8.250 nan 0.000 0.466 186 L N 0.571 121.968 121.223 0.290 0.000 2.585 186 L HA 0.100 4.441 4.340 0.003 0.000 0.226 186 L C 0.095 177.315 176.870 0.583 0.000 1.113 186 L CA 0.543 55.633 54.840 0.418 0.000 0.876 186 L CB 0.042 42.198 42.059 0.163 0.000 1.072 186 L HN -0.010 nan 8.230 nan 0.000 0.468 187 K N 0.056 120.653 120.400 0.329 0.000 3.148 187 K HA -0.272 4.050 4.320 0.003 0.000 0.267 187 K C 0.585 177.274 176.600 0.149 0.000 0.996 187 K CA 0.410 56.753 56.287 0.094 0.000 0.737 187 K CB -1.482 30.875 32.500 -0.239 0.000 1.308 187 K HN 0.548 nan 8.250 nan 0.000 0.470 188 H N -0.931 118.140 119.070 0.002 0.000 2.551 188 H HA 0.006 4.563 4.556 0.003 0.000 0.266 188 H C 0.395 175.669 175.328 -0.091 0.000 0.977 188 H CA 0.802 56.854 56.048 0.007 0.000 1.163 188 H CB 0.613 30.427 29.762 0.085 0.000 1.381 188 H HN 0.242 nan 8.280 nan 0.000 0.581 189 T N -0.242 114.257 114.554 -0.092 0.000 2.903 189 T HA 0.179 4.530 4.350 0.003 0.000 0.299 189 T C -1.047 173.452 174.700 -0.335 0.000 1.093 189 T CA -0.925 61.008 62.100 -0.277 0.000 1.002 189 T CB 2.843 71.394 68.868 -0.529 0.000 1.127 189 T HN 0.020 nan 8.240 nan 0.000 0.488 190 D N 0.853 121.090 120.400 -0.273 0.000 2.446 190 D HA 0.315 4.956 4.640 0.003 0.000 0.251 190 D C -0.964 175.303 176.300 -0.056 0.000 1.137 190 D CA -0.510 53.404 54.000 -0.143 0.000 0.890 190 D CB 0.211 40.998 40.800 -0.021 0.000 1.071 190 D HN 0.407 nan 8.370 nan 0.000 0.528 191 Y N 1.533 121.852 120.300 0.033 0.000 2.712 191 Y HA 0.069 4.620 4.550 0.003 0.000 0.333 191 Y C 0.453 176.665 175.900 0.520 0.000 1.225 191 Y CA -0.322 57.844 58.100 0.110 0.000 1.499 191 Y CB 0.552 38.973 38.460 -0.065 0.000 1.288 191 Y HN 0.431 nan 8.280 nan 0.000 0.575 192 W N 7.192 128.975 121.300 0.806 0.000 2.335 192 W HA 0.361 5.023 4.660 0.003 0.000 0.306 192 W C -1.307 175.577 176.519 0.608 0.000 1.216 192 W CA -0.734 56.964 57.345 0.589 0.000 1.237 192 W CB 0.214 29.938 29.460 0.439 0.000 1.243 192 W HN 0.421 nan 8.180 nan 0.000 0.493 193 Y N 2.798 122.997 120.300 -0.168 0.000 2.504 193 Y HA 0.456 5.008 4.550 0.003 0.000 0.344 193 Y C 0.348 175.955 175.900 -0.488 0.000 1.023 193 Y CA -1.679 56.325 58.100 -0.160 0.000 1.020 193 Y CB 1.244 39.726 38.460 0.036 0.000 1.282 193 Y HN 0.515 nan 8.280 nan 0.000 0.454 194 E N 1.036 121.056 120.200 -0.299 0.000 2.140 194 E HA -0.050 4.302 4.350 0.003 0.000 0.191 194 E C 0.642 177.172 176.600 -0.117 0.000 0.973 194 E CA 1.168 57.388 56.400 -0.300 0.000 0.829 194 E CB 0.316 29.952 29.700 -0.106 0.000 0.781 194 E HN 0.812 nan 8.360 nan 0.000 0.466 195 Q N -0.653 119.191 119.800 0.074 0.000 2.589 195 Q HA 0.177 4.518 4.340 0.003 0.000 0.216 195 Q C -0.508 175.650 176.000 0.263 0.000 0.774 195 Q CA 0.450 56.334 55.803 0.135 0.000 0.909 195 Q CB 1.240 30.017 28.738 0.065 0.000 1.283 195 Q HN -0.065 nan 8.270 nan 0.000 0.597 196 D N -1.512 119.010 120.400 0.203 0.000 2.732 196 D HA 0.287 4.928 4.640 0.003 0.000 0.229 196 D C -0.084 176.238 176.300 0.036 0.000 1.152 196 D CA -0.137 53.897 54.000 0.057 0.000 0.854 196 D CB 2.265 43.076 40.800 0.018 0.000 1.590 196 D HN -0.004 nan 8.370 nan 0.000 0.468 197 S N 1.163 116.762 115.700 -0.167 0.000 2.387 197 S HA -0.042 4.429 4.470 0.003 0.000 0.226 197 S C 1.654 176.242 174.600 -0.020 0.000 1.026 197 S CA 1.020 59.177 58.200 -0.071 0.000 0.972 197 S CB 0.207 63.273 63.200 -0.223 0.000 0.814 197 S HN 0.587 nan 8.310 nan 0.000 0.477 198 A N 1.429 124.224 122.820 -0.043 0.000 2.030 198 A HA 0.139 4.461 4.320 0.003 0.000 0.215 198 A C 1.970 179.572 177.584 0.031 0.000 1.164 198 A CA 0.677 52.707 52.037 -0.012 0.000 0.697 198 A CB -0.122 18.875 19.000 -0.005 0.000 0.827 198 A HN 0.344 nan 8.150 nan 0.000 0.457 199 K N -0.347 120.072 120.400 0.031 0.000 2.137 199 K HA -0.011 4.311 4.320 0.003 0.000 0.202 199 K C 1.663 178.283 176.600 0.033 0.000 1.052 199 K CA 1.292 57.597 56.287 0.031 0.000 0.961 199 K CB 0.024 32.539 32.500 0.025 0.000 0.741 199 K HN 0.546 nan 8.250 nan 0.000 0.452 200 E N -0.633 119.595 120.200 0.048 0.000 2.166 200 E HA -0.030 4.322 4.350 0.003 0.000 0.192 200 E C -0.164 176.385 176.600 -0.086 0.000 0.967 200 E CA 0.138 56.533 56.400 -0.007 0.000 0.840 200 E CB 0.204 29.916 29.700 0.020 0.000 0.795 200 E HN 0.151 nan 8.360 nan 0.000 0.470 201 W N 2.007 123.303 121.300 -0.007 0.000 2.261 201 W HA 0.165 4.827 4.660 0.003 0.000 0.323 201 W C -1.800 174.668 176.519 -0.084 0.000 1.243 201 W CA -1.927 55.385 57.345 -0.056 0.000 1.210 201 W CB 0.401 29.735 29.460 -0.210 0.000 1.149 201 W HN 0.008 nan 8.180 nan 0.000 0.562 202 P HA 0.054 nan 4.420 nan 0.000 0.333 202 P C -1.305 176.012 177.300 0.029 0.000 1.343 202 P CA -0.265 62.889 63.100 0.090 0.000 0.761 202 P CB 0.414 32.159 31.700 0.074 0.000 1.701 203 Q N -0.369 119.405 119.800 -0.044 0.000 2.374 203 Q HA 0.323 4.665 4.340 0.003 0.000 0.250 203 Q C -0.938 174.932 176.000 -0.217 0.000 0.918 203 Q CA -0.344 55.356 55.803 -0.171 0.000 0.778 203 Q CB 1.052 29.712 28.738 -0.130 0.000 1.328 203 Q HN 0.314 nan 8.270 nan 0.000 0.445 204 S N 2.407 117.942 115.700 -0.276 0.000 2.558 204 S HA -0.034 4.437 4.470 0.003 0.000 0.291 204 S C 1.139 175.560 174.600 -0.299 0.000 1.306 204 S CA 0.349 58.394 58.200 -0.258 0.000 1.056 204 S CB 0.785 63.809 63.200 -0.293 0.000 0.836 204 S HN 0.778 nan 8.310 nan 0.000 0.504 205 K N 3.098 123.365 120.400 -0.222 0.000 2.218 205 K HA -0.166 4.156 4.320 0.003 0.000 0.205 205 K C 1.166 177.595 176.600 -0.285 0.000 1.046 205 K CA 1.490 57.653 56.287 -0.206 0.000 0.933 205 K CB -0.141 32.281 32.500 -0.130 0.000 0.728 205 K HN 0.600 nan 8.250 nan 0.000 0.454 206 N N 0.312 118.785 118.700 -0.378 0.000 2.457 206 N HA -0.092 4.650 4.740 0.003 0.000 0.180 206 N C 1.475 176.691 175.510 -0.491 0.000 1.050 206 N CA 0.608 53.356 53.050 -0.502 0.000 0.906 206 N CB -0.372 37.462 38.487 -1.088 0.000 0.968 206 N HN 0.239 nan 8.380 nan 0.000 0.445 207 C N 1.394 120.380 119.300 -0.523 0.000 2.401 207 C HA -0.097 4.364 4.460 0.003 0.000 0.286 207 C C 2.247 177.121 174.990 -0.192 0.000 1.332 207 C CA 0.529 59.205 59.018 -0.570 0.000 1.795 207 C CB -0.968 26.212 27.740 -0.933 0.000 1.922 207 C HN 0.507 nan 8.230 nan 0.000 0.520 208 E N -1.016 119.019 120.200 -0.276 0.000 2.338 208 E HA -0.159 4.192 4.350 0.003 0.000 0.197 208 E C 1.425 177.905 176.600 -0.199 0.000 1.007 208 E CA 1.152 57.405 56.400 -0.245 0.000 0.849 208 E CB -0.103 29.354 29.700 -0.406 0.000 0.774 208 E HN 0.816 nan 8.360 nan 0.000 0.506 209 Y N 0.974 121.311 120.300 0.061 0.000 2.262 209 Y HA 0.059 4.610 4.550 0.003 0.000 0.295 209 Y C 1.325 177.316 175.900 0.152 0.000 1.121 209 Y CA 0.090 58.264 58.100 0.123 0.000 1.144 209 Y CB 0.280 38.866 38.460 0.210 0.000 1.043 209 Y HN -0.120 nan 8.280 nan 0.000 0.528 210 E N 1.043 121.448 120.200 0.342 0.000 2.349 210 E HA 0.043 4.395 4.350 0.003 0.000 0.262 210 E C -1.062 175.725 176.600 0.311 0.000 1.088 210 E CA -0.597 55.981 56.400 0.297 0.000 0.899 210 E CB 0.511 30.396 29.700 0.309 0.000 1.044 210 E HN 0.109 nan 8.360 nan 0.000 0.420 211 D N 2.520 123.047 120.400 0.211 0.000 2.382 211 D HA 0.140 4.782 4.640 0.003 0.000 0.245 211 D C -2.282 174.019 176.300 0.002 0.000 1.120 211 D CA -1.270 52.795 54.000 0.109 0.000 0.890 211 D CB 0.339 41.163 40.800 0.041 0.000 1.201 211 D HN 0.055 nan 8.370 nan 0.000 0.433 212 P HA 0.005 nan 4.420 nan 0.000 0.269 212 P C -1.617 175.355 177.300 -0.546 0.000 1.217 212 P CA -0.808 61.866 63.100 -0.710 0.000 0.783 212 P CB 0.122 31.533 31.700 -0.481 0.000 0.898 213 P HA -0.241 nan 4.420 nan 0.000 0.214 213 P C -0.247 176.937 177.300 -0.194 0.000 1.163 213 P CA 1.356 64.269 63.100 -0.311 0.000 0.883 213 P CB -0.241 31.292 31.700 -0.279 0.000 0.788 214 N N 0.413 118.984 118.700 -0.214 0.000 2.568 214 N HA -0.117 4.625 4.740 0.003 0.000 0.285 214 N C -0.530 174.930 175.510 -0.083 0.000 1.602 214 N CA 0.524 53.492 53.050 -0.135 0.000 1.043 214 N CB -0.668 37.753 38.487 -0.110 0.000 0.920 214 N HN 0.228 nan 8.380 nan 0.000 0.467 215 E N 1.089 121.246 120.200 -0.073 0.000 2.383 215 E HA 0.397 4.748 4.350 0.003 0.000 0.264 215 E C 1.368 177.951 176.600 -0.028 0.000 1.050 215 E CA 0.680 57.054 56.400 -0.043 0.000 0.896 215 E CB 0.438 30.113 29.700 -0.042 0.000 0.982 215 E HN 0.812 nan 8.360 nan 0.000 0.424 216 G N 3.242 112.034 108.800 -0.012 0.000 2.604 216 G HA2 -0.197 3.765 3.960 0.003 0.000 0.205 216 G HA3 -0.197 3.765 3.960 0.003 0.000 0.205 216 G C -0.226 174.677 174.900 0.006 0.000 1.186 216 G CA -0.294 44.803 45.100 -0.005 0.000 0.753 216 G HN 0.554 nan 8.290 nan 0.000 0.526 217 D N 3.993 124.394 120.400 0.003 0.000 2.390 217 D HA 0.495 5.136 4.640 0.003 0.000 0.249 217 D C -1.377 174.947 176.300 0.040 0.000 1.144 217 D CA -0.421 53.587 54.000 0.013 0.000 0.880 217 D CB 1.203 42.003 40.800 -0.001 0.000 1.182 217 D HN 0.377 nan 8.370 nan 0.000 0.451 218 P HA 0.129 nan 4.420 nan 0.000 0.274 218 P C -0.253 177.128 177.300 0.135 0.000 1.237 218 P CA -0.626 62.535 63.100 0.102 0.000 0.793 218 P CB 0.448 32.206 31.700 0.097 0.000 0.977 219 F N 1.875 121.856 119.950 0.051 0.000 2.578 219 F HA 0.033 4.561 4.527 0.003 0.000 0.381 219 F C 0.593 176.450 175.800 0.096 0.000 1.069 219 F CA -0.099 57.938 58.000 0.062 0.000 1.231 219 F CB -0.102 38.936 39.000 0.063 0.000 1.086 219 F HN 0.227 nan 8.300 nan 0.000 0.564 220 D N 5.612 125.625 120.400 -0.644 0.000 2.425 220 D HA -0.078 4.564 4.640 0.003 0.000 0.247 220 D C 0.479 176.251 176.300 -0.880 0.000 1.147 220 D CA 0.149 53.799 54.000 -0.583 0.000 0.879 220 D CB 0.639 41.191 40.800 -0.413 0.000 1.179 220 D HN 0.695 nan 8.370 nan 0.000 0.456 221 Y N 2.685 122.722 120.300 -0.438 0.000 2.347 221 Y HA 0.248 4.800 4.550 0.003 0.000 0.294 221 Y C 1.617 177.435 175.900 -0.137 0.000 1.117 221 Y CA 0.396 58.347 58.100 -0.249 0.000 1.184 221 Y CB -0.032 38.388 38.460 -0.067 0.000 1.047 221 Y HN 0.145 nan 8.280 nan 0.000 0.546 222 K N 1.306 121.303 120.400 -0.672 0.000 2.500 222 K HA 0.453 4.774 4.320 0.003 0.000 0.206 222 K C -0.086 176.359 176.600 -0.258 0.000 1.034 222 K CA 0.007 56.064 56.287 -0.383 0.000 1.179 222 K CB 0.154 32.367 32.500 -0.477 0.000 0.884 222 K HN 0.327 nan 8.250 nan 0.000 0.493 223 A N 1.811 124.482 122.820 -0.249 0.000 2.457 223 A HA 0.102 4.424 4.320 0.003 0.000 0.298 223 A C 0.018 177.574 177.584 -0.048 0.000 1.288 223 A CA -0.133 51.809 52.037 -0.158 0.000 0.956 223 A CB 0.072 18.960 19.000 -0.187 0.000 1.135 223 A HN 0.284 nan 8.150 nan 0.000 0.535 224 Q N 0.881 120.659 119.800 -0.037 0.000 2.222 224 Q HA 0.552 4.894 4.340 0.003 0.000 0.211 224 Q C 0.214 176.203 176.000 -0.019 0.000 1.013 224 Q CA -0.409 55.399 55.803 0.007 0.000 0.993 224 Q CB 1.076 29.817 28.738 0.004 0.000 1.151 224 Q HN 0.800 nan 8.270 nan 0.000 0.544 225 A N 2.485 125.289 122.820 -0.026 0.000 2.343 225 A HA 0.281 4.603 4.320 0.003 0.000 0.305 225 A C -0.838 176.669 177.584 -0.128 0.000 1.308 225 A CA -0.419 51.532 52.037 -0.143 0.000 0.949 225 A CB -0.159 18.696 19.000 -0.242 0.000 1.148 225 A HN 0.621 nan 8.150 nan 0.000 0.545 226 D N 0.826 121.102 120.400 -0.207 0.000 2.581 226 D HA 0.618 5.260 4.640 0.003 0.000 0.232 226 D C -0.912 175.188 176.300 -0.334 0.000 1.143 226 D CA -0.368 53.536 54.000 -0.159 0.000 0.881 226 D CB 1.029 41.794 40.800 -0.058 0.000 1.500 226 D HN 0.422 nan 8.370 nan 0.000 0.458 227 T N 0.035 114.438 114.554 -0.252 0.000 0.618 227 T HA -0.073 4.278 4.350 0.003 0.000 0.766 227 T C -1.198 173.087 174.700 -0.691 0.000 0.991 227 T CA -0.117 61.769 62.100 -0.356 0.000 4.037 227 T CB -1.422 67.246 68.868 -0.334 0.000 2.281 227 T HN 0.400 nan 8.240 nan 0.000 0.395 228 F N 2.301 121.992 119.950 -0.432 0.000 2.547 228 F HA 0.568 5.097 4.527 0.003 0.000 0.316 228 F C -0.100 175.355 175.800 -0.575 0.000 1.121 228 F CA -1.004 56.727 58.000 -0.448 0.000 0.911 228 F CB 1.545 40.370 39.000 -0.292 0.000 1.179 228 F HN 0.526 nan 8.300 nan 0.000 0.443 229 Y N 4.035 124.250 120.300 -0.142 0.000 2.404 229 Y HA 0.605 5.157 4.550 0.003 0.000 0.344 229 Y C 0.028 175.776 175.900 -0.254 0.000 0.970 229 Y CA -0.454 57.529 58.100 -0.196 0.000 1.180 229 Y CB 0.956 39.326 38.460 -0.149 0.000 1.138 229 Y HN 0.410 nan 8.280 nan 0.000 0.510 230 M N 2.922 122.335 119.600 -0.313 0.000 2.464 230 M HA 0.330 4.812 4.480 0.003 0.000 0.308 230 M C -1.120 174.928 176.300 -0.420 0.000 1.127 230 M CA -0.715 54.327 55.300 -0.431 0.000 0.913 230 M CB 2.223 34.345 32.600 -0.797 0.000 1.689 230 M HN 0.575 nan 8.290 nan 0.000 0.445 231 N N 1.976 120.581 118.700 -0.159 0.000 2.609 231 N HA 0.393 5.135 4.740 0.003 0.000 0.268 231 N C -1.936 173.601 175.510 0.045 0.000 1.106 231 N CA -0.345 52.681 53.050 -0.041 0.000 0.823 231 N CB 1.265 39.754 38.487 0.002 0.000 1.263 231 N HN 0.371 nan 8.380 nan 0.000 0.533 232 V N 2.418 122.405 119.914 0.121 0.000 2.455 232 V HA 0.232 4.354 4.120 0.003 0.000 0.273 232 V C 0.453 176.614 176.094 0.111 0.000 1.045 232 V CA -0.367 62.021 62.300 0.148 0.000 0.976 232 V CB 0.837 32.798 31.823 0.229 0.000 0.993 232 V HN 0.611 nan 8.190 nan 0.000 0.475 233 E N 3.619 123.869 120.200 0.082 0.000 2.129 233 E HA 0.398 4.750 4.350 0.003 0.000 0.268 233 E C -0.400 176.234 176.600 0.057 0.000 0.900 233 E CA -0.250 56.189 56.400 0.064 0.000 0.755 233 E CB 1.334 31.065 29.700 0.052 0.000 1.117 233 E HN 0.671 nan 8.360 nan 0.000 0.410 234 S N 2.880 118.612 115.700 0.054 0.000 2.586 234 S HA 0.129 4.600 4.470 0.003 0.000 0.274 234 S C 1.167 175.789 174.600 0.038 0.000 1.281 234 S CA -0.706 57.522 58.200 0.047 0.000 1.035 234 S CB 1.390 64.616 63.200 0.044 0.000 0.962 234 S HN 0.472 nan 8.310 nan 0.000 0.512 235 V N 3.876 123.811 119.914 0.036 0.000 2.307 235 V HA 0.151 4.272 4.120 0.003 0.000 0.245 235 V C 2.026 178.137 176.094 0.027 0.000 1.045 235 V CA 1.938 64.256 62.300 0.030 0.000 1.024 235 V CB -1.104 30.737 31.823 0.030 0.000 0.651 235 V HN 1.191 nan 8.190 nan 0.000 0.449 236 G N -1.017 107.801 108.800 0.030 0.000 2.672 236 G HA2 -0.213 3.748 3.960 0.003 0.000 0.197 236 G HA3 -0.213 3.748 3.960 0.003 0.000 0.197 236 G C 1.100 176.018 174.900 0.030 0.000 0.995 236 G CA 0.872 45.988 45.100 0.026 0.000 0.754 236 G HN 0.560 nan 8.290 nan 0.000 0.505 237 S N 0.142 115.863 115.700 0.036 0.000 2.359 237 S HA 0.184 4.655 4.470 0.003 0.000 0.224 237 S C 0.992 175.614 174.600 0.037 0.000 1.035 237 S CA 1.418 59.643 58.200 0.042 0.000 1.018 237 S CB -0.255 62.977 63.200 0.053 0.000 0.876 237 S HN 0.955 nan 8.310 nan 0.000 0.448 238 I N 0.484 121.074 120.570 0.033 0.000 2.647 238 I HA 0.482 4.654 4.170 0.003 0.000 0.295 238 I C -3.088 173.043 176.117 0.024 0.000 1.078 238 I CA -3.109 58.206 61.300 0.026 0.000 1.048 238 I CB 1.849 39.863 38.000 0.024 0.000 1.239 238 I HN -0.204 nan 8.210 nan 0.000 0.421 239 P HA -0.035 nan 4.420 nan 0.000 0.261 239 P C 1.138 178.450 177.300 0.019 0.000 1.173 239 P CA -0.051 63.059 63.100 0.016 0.000 0.760 239 P CB 0.540 32.246 31.700 0.009 0.000 0.783 240 V N 2.935 122.865 119.914 0.026 0.000 2.370 240 V HA -0.321 3.800 4.120 0.003 0.000 0.252 240 V C 2.037 178.146 176.094 0.025 0.000 1.068 240 V CA 2.408 64.730 62.300 0.037 0.000 1.061 240 V CB -1.338 30.516 31.823 0.052 0.000 0.656 240 V HN 0.622 nan 8.190 nan 0.000 0.455 241 D N -0.045 120.359 120.400 0.008 0.000 2.123 241 D HA -0.257 4.385 4.640 0.003 0.000 0.196 241 D C 1.993 178.281 176.300 -0.021 0.000 0.992 241 D CA 1.559 55.548 54.000 -0.018 0.000 0.833 241 D CB -0.513 40.272 40.800 -0.024 0.000 0.954 241 D HN 0.429 nan 8.370 nan 0.000 0.455 242 Q N 0.314 120.109 119.800 -0.007 0.000 2.079 242 Q HA -0.037 4.305 4.340 0.003 0.000 0.200 242 Q C 2.709 178.711 176.000 0.002 0.000 0.974 242 Q CA 0.748 56.548 55.803 -0.006 0.000 0.840 242 Q CB -0.334 28.404 28.738 -0.000 0.000 0.898 242 Q HN 0.331 nan 8.270 nan 0.000 0.430 243 V N 0.484 120.407 119.914 0.015 0.000 2.546 243 V HA -0.203 3.919 4.120 0.003 0.000 0.254 243 V C 2.323 178.434 176.094 0.028 0.000 1.076 243 V CA 1.315 63.632 62.300 0.028 0.000 1.087 243 V CB -0.644 31.204 31.823 0.043 0.000 0.674 243 V HN 0.076 nan 8.190 nan 0.000 0.470 244 V N -1.050 118.871 119.914 0.012 0.000 2.436 244 V HA -0.068 4.054 4.120 0.003 0.000 0.240 244 V C 2.326 178.400 176.094 -0.033 0.000 1.040 244 V CA 1.255 63.551 62.300 -0.008 0.000 1.052 244 V CB 0.070 31.854 31.823 -0.064 0.000 0.707 244 V HN 0.344 nan 8.190 nan 0.000 0.469 245 V N 0.401 120.289 119.914 -0.044 0.000 2.261 245 V HA -0.265 3.857 4.120 0.003 0.000 0.246 245 V C 2.617 178.696 176.094 -0.025 0.000 1.047 245 V CA 2.201 64.475 62.300 -0.043 0.000 1.015 245 V CB -0.811 30.987 31.823 -0.042 0.000 0.642 245 V HN 0.452 nan 8.190 nan 0.000 0.446 246 R N 0.074 120.566 120.500 -0.013 0.000 2.120 246 R HA -0.101 4.241 4.340 0.003 0.000 0.234 246 R C 2.429 178.728 176.300 -0.001 0.000 1.123 246 R CA 1.291 57.388 56.100 -0.006 0.000 0.975 246 R CB -0.760 29.540 30.300 0.000 0.000 0.866 246 R HN 0.614 nan 8.270 nan 0.000 0.446 247 G N 1.251 110.052 108.800 0.002 0.000 2.418 247 G HA2 -0.225 3.736 3.960 0.003 0.000 0.217 247 G HA3 -0.225 3.736 3.960 0.003 0.000 0.217 247 G C 1.409 176.307 174.900 -0.003 0.000 1.158 247 G CA 0.652 45.756 45.100 0.006 0.000 0.771 247 G HN 0.178 nan 8.290 nan 0.000 0.545 248 I N 0.629 121.191 120.570 -0.013 0.000 2.315 248 I HA -0.078 4.094 4.170 0.003 0.000 0.248 248 I C 2.309 178.416 176.117 -0.017 0.000 1.117 248 I CA 1.320 62.608 61.300 -0.020 0.000 1.404 248 I CB -0.194 37.786 38.000 -0.034 0.000 1.071 248 I HN 0.079 nan 8.210 nan 0.000 0.419 249 D N 0.513 120.905 120.400 -0.015 0.000 2.144 249 D HA -0.163 4.479 4.640 0.003 0.000 0.200 249 D C 2.214 178.510 176.300 -0.006 0.000 0.978 249 D CA 1.873 55.866 54.000 -0.012 0.000 0.833 249 D CB 0.135 40.928 40.800 -0.011 0.000 0.961 249 D HN 0.370 nan 8.370 nan 0.000 0.470 250 T N -1.385 113.168 114.554 -0.003 0.000 2.937 250 T HA -0.088 4.264 4.350 0.003 0.000 0.260 250 T C 1.916 176.614 174.700 -0.002 0.000 1.051 250 T CA 0.455 62.556 62.100 0.001 0.000 1.141 250 T CB -0.473 68.400 68.868 0.008 0.000 0.879 250 T HN 0.090 nan 8.240 nan 0.000 0.459 251 L N 1.189 122.409 121.223 -0.006 0.000 2.191 251 L HA 0.096 4.438 4.340 0.003 0.000 0.212 251 L C 2.595 179.458 176.870 -0.012 0.000 1.103 251 L CA 1.584 56.418 54.840 -0.010 0.000 0.769 251 L CB -0.932 41.119 42.059 -0.013 0.000 0.908 251 L HN 0.320 nan 8.230 nan 0.000 0.438 252 Q N -1.028 118.765 119.800 -0.011 0.000 2.119 252 Q HA -0.180 4.162 4.340 0.003 0.000 0.201 252 Q C 1.973 177.968 176.000 -0.009 0.000 0.972 252 Q CA 1.180 56.977 55.803 -0.011 0.000 0.847 252 Q CB 0.090 28.821 28.738 -0.012 0.000 0.903 252 Q HN 0.347 nan 8.270 nan 0.000 0.433 253 K N 0.312 120.709 120.400 -0.006 0.000 2.148 253 K HA -0.082 4.240 4.320 0.003 0.000 0.204 253 K C 1.905 178.500 176.600 -0.008 0.000 1.050 253 K CA 0.719 57.003 56.287 -0.005 0.000 0.942 253 K CB 0.085 32.585 32.500 0.000 0.000 0.724 253 K HN 0.126 nan 8.250 nan 0.000 0.446 254 K N 0.685 121.079 120.400 -0.009 0.000 2.057 254 K HA -0.058 4.263 4.320 0.003 0.000 0.206 254 K C 2.150 178.742 176.600 -0.013 0.000 1.050 254 K CA 0.856 57.136 56.287 -0.012 0.000 0.935 254 K CB -0.309 32.183 32.500 -0.013 0.000 0.715 254 K HN -0.055 nan 8.250 nan 0.000 0.439 255 V N 1.316 121.222 119.914 -0.012 0.000 2.548 255 V HA -0.152 3.970 4.120 0.003 0.000 0.249 255 V C 2.440 178.528 176.094 -0.010 0.000 1.055 255 V CA 1.664 63.957 62.300 -0.012 0.000 1.065 255 V CB -0.703 31.113 31.823 -0.012 0.000 0.681 255 V HN 0.239 nan 8.190 nan 0.000 0.462 256 A N 1.131 123.946 122.820 -0.010 0.000 1.930 256 A HA -0.189 4.132 4.320 0.003 0.000 0.217 256 A C 2.555 180.134 177.584 -0.009 0.000 1.175 256 A CA 2.104 54.136 52.037 -0.008 0.000 0.627 256 A CB -0.723 18.273 19.000 -0.007 0.000 0.815 256 A HN 0.672 nan 8.150 nan 0.000 0.443 257 S N -0.271 115.423 115.700 -0.010 0.000 2.399 257 S HA -0.131 4.341 4.470 0.003 0.000 0.231 257 S C 1.688 176.281 174.600 -0.013 0.000 1.022 257 S CA 1.505 59.697 58.200 -0.012 0.000 0.983 257 S CB -0.544 62.647 63.200 -0.016 0.000 0.803 257 S HN 0.272 nan 8.310 nan 0.000 0.480 258 I N 1.215 121.778 120.570 -0.012 0.000 2.286 258 I HA 0.056 4.228 4.170 0.003 0.000 0.245 258 I C 2.296 178.407 176.117 -0.009 0.000 1.104 258 I CA 0.631 61.925 61.300 -0.012 0.000 1.397 258 I CB -0.611 37.382 38.000 -0.012 0.000 1.072 258 I HN 0.275 nan 8.210 nan 0.000 0.417 259 L N -0.521 120.697 121.223 -0.009 0.000 2.093 259 L HA -0.144 4.198 4.340 0.003 0.000 0.208 259 L C 2.221 179.087 176.870 -0.007 0.000 1.085 259 L CA 1.464 56.299 54.840 -0.007 0.000 0.755 259 L CB -0.450 41.605 42.059 -0.007 0.000 0.904 259 L HN 0.179 nan 8.230 nan 0.000 0.435 260 L N -0.542 120.676 121.223 -0.007 0.000 2.056 260 L HA -0.080 4.261 4.340 0.003 0.000 0.207 260 L C 2.434 179.299 176.870 -0.007 0.000 1.078 260 L CA 1.938 56.774 54.840 -0.006 0.000 0.749 260 L CB -0.707 41.348 42.059 -0.007 0.000 0.901 260 L HN 0.252 nan 8.230 nan 0.000 0.433 261 A N -1.193 121.622 122.820 -0.009 0.000 2.066 261 A HA -0.095 4.226 4.320 0.003 0.000 0.218 261 A C 2.272 179.851 177.584 -0.007 0.000 1.157 261 A CA 1.308 53.340 52.037 -0.009 0.000 0.670 261 A CB -0.718 18.275 19.000 -0.011 0.000 0.804 261 A HN 0.476 nan 8.150 nan 0.000 0.453 262 L N -0.539 120.679 121.223 -0.007 0.000 2.141 262 L HA -0.117 4.225 4.340 0.003 0.000 0.209 262 L C 2.506 179.373 176.870 -0.005 0.000 1.094 262 L CA 1.781 56.617 54.840 -0.006 0.000 0.763 262 L CB -0.195 41.860 42.059 -0.006 0.000 0.908 262 L HN 0.410 nan 8.230 nan 0.000 0.437 263 T N -1.343 113.208 114.554 -0.005 0.000 2.904 263 T HA -0.163 4.189 4.350 0.003 0.000 0.267 263 T C 1.737 176.434 174.700 -0.004 0.000 1.059 263 T CA 0.979 63.077 62.100 -0.004 0.000 1.137 263 T CB -0.070 68.796 68.868 -0.003 0.000 0.879 263 T HN 0.416 nan 8.240 nan 0.000 0.467 264 Q N 0.345 120.143 119.800 -0.004 0.000 2.079 264 Q HA 0.017 4.359 4.340 0.003 0.000 0.200 264 Q C 2.244 178.241 176.000 -0.004 0.000 0.974 264 Q CA 1.184 56.985 55.803 -0.004 0.000 0.840 264 Q CB -0.308 28.427 28.738 -0.005 0.000 0.898 264 Q HN 0.323 nan 8.270 nan 0.000 0.430 265 M N 0.982 120.579 119.600 -0.005 0.000 2.296 265 M HA -0.144 4.337 4.480 0.003 0.000 0.265 265 M C 1.184 177.482 176.300 -0.004 0.000 1.064 265 M CA 1.417 56.715 55.300 -0.004 0.000 1.109 265 M CB -0.027 32.570 32.600 -0.005 0.000 1.396 265 M HN 0.045 nan 8.290 nan 0.000 0.430 266 D N -1.035 119.363 120.400 -0.003 0.000 2.224 266 D HA -0.178 4.463 4.640 0.003 0.000 0.205 266 D C 1.921 178.220 176.300 -0.002 0.000 0.965 266 D CA 0.894 54.892 54.000 -0.003 0.000 0.852 266 D CB 0.015 40.813 40.800 -0.003 0.000 0.947 266 D HN 0.373 nan 8.370 nan 0.000 0.494 267 Q N 0.499 120.298 119.800 -0.002 0.000 2.167 267 Q HA -0.027 4.315 4.340 0.003 0.000 0.202 267 Q C 0.134 176.133 176.000 -0.002 0.000 0.970 267 Q CA 0.991 56.793 55.803 -0.002 0.000 0.855 267 Q CB 0.095 28.831 28.738 -0.002 0.000 0.911 267 Q HN 0.239 nan 8.270 nan 0.000 0.438 268 D N -0.727 119.672 120.400 -0.002 0.000 3.605 268 D HA -0.246 4.396 4.640 0.003 0.000 0.258 268 D C -0.467 175.832 176.300 -0.002 0.000 1.916 268 D CA 1.568 55.567 54.000 -0.002 0.000 1.155 268 D CB -0.669 40.130 40.800 -0.002 0.000 0.854 268 D HN 0.290 nan 8.370 nan 0.000 1.047 269 K N 0.000 120.399 120.400 -0.002 0.000 2.780 269 K HA 0.000 4.322 4.320 0.003 0.000 0.191 269 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 269 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543