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 2aaz_1_J DATA FIRST_RESID 16 DATA SEQUENCE PDHEEYQYLD LIRRIINVGE VRPDRTGTGT VALFAPPSFR FSLADNTLPL DATA SEQUENCE LTTKRVFLRG VIAELLWFVS GCTDAKMLSS QGVGIWDGNG SKEFLEKVGL DATA SEQUENCE GHRREGDLGP VYGFQWRHFG AEYTDADGDY KGKGVDQLQR VIDTIKNNPT DATA SEQUENCE DRRIILSAWN PKDLPLMALP PCHMFCQFFV SLPPXXXPGS KPKLSCLMYQ DATA SEQUENCE RSCDLGLGVP FNIASYALLT HMIALITDTE PHEFILQMGD AHVYRDHVEP DATA SEQUENCE LKTQLEREPR DFPKLKWARS KEEIGDIDGF KVEDFVVEGY KPWGKIDMKM DATA SEQUENCE SA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.334 177.300 0.057 0.000 1.155 16 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 16 P CB 0.000 31.636 31.700 -0.107 0.000 0.726 17 D N -0.689 119.783 120.400 0.119 0.000 2.339 17 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 17 D C 0.413 176.807 176.300 0.156 0.000 1.050 17 D CA 0.255 54.317 54.000 0.104 0.000 0.856 17 D CB 0.060 40.888 40.800 0.047 0.000 0.922 17 D HN 0.414 nan 8.370 nan 0.000 0.518 18 H N 2.147 121.322 119.070 0.175 0.000 3.070 18 H HA -0.015 4.541 4.556 -0.000 0.000 0.313 18 H C 0.924 176.287 175.328 0.059 0.000 0.997 18 H CA 0.787 56.865 56.048 0.049 0.000 1.438 18 H CB 0.712 30.429 29.762 -0.075 0.000 1.455 18 H HN 0.098 nan 8.280 nan 0.000 0.575 19 E N 3.182 123.432 120.200 0.084 0.000 2.209 19 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 19 E C 1.628 178.450 176.600 0.368 0.000 0.993 19 E CA 1.077 57.609 56.400 0.220 0.000 0.819 19 E CB 0.174 30.109 29.700 0.392 0.000 0.745 19 E HN 0.735 nan 8.360 nan 0.000 0.477 20 E N 0.032 120.527 120.200 0.492 0.000 2.268 20 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 20 E C 1.185 177.822 176.600 0.062 0.000 0.995 20 E CA 0.631 57.192 56.400 0.268 0.000 0.836 20 E CB -0.026 29.634 29.700 -0.066 0.000 0.763 20 E HN 0.428 nan 8.360 nan 0.000 0.491 21 Y N 0.695 121.060 120.300 0.107 0.000 2.403 21 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 21 Y C 2.319 178.200 175.900 -0.032 0.000 1.143 21 Y CA 1.059 59.177 58.100 0.029 0.000 1.257 21 Y CB 0.094 38.561 38.460 0.013 0.000 0.984 21 Y HN 0.147 nan 8.280 nan 0.000 0.550 22 Q N -0.968 118.829 119.800 -0.004 0.000 2.050 22 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 22 Q C 1.883 177.652 176.000 -0.385 0.000 0.980 22 Q CA 2.078 57.696 55.803 -0.310 0.000 0.840 22 Q CB -0.464 27.818 28.738 -0.760 0.000 0.898 22 Q HN 0.656 nan 8.270 nan 0.000 0.424 23 Y N 1.121 121.167 120.300 -0.423 0.000 2.163 23 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 23 Y C 1.825 177.774 175.900 0.082 0.000 1.136 23 Y CA 1.335 59.387 58.100 -0.080 0.000 1.147 23 Y CB -0.095 38.412 38.460 0.078 0.000 0.987 23 Y HN -0.010 nan 8.280 nan 0.000 0.509 24 L N -0.112 121.184 121.223 0.122 0.000 2.046 24 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 24 L C 2.069 178.951 176.870 0.020 0.000 1.077 24 L CA 1.510 56.381 54.840 0.052 0.000 0.747 24 L CB -0.651 41.498 42.059 0.149 0.000 0.896 24 L HN 0.198 nan 8.230 nan 0.000 0.432 25 D N 0.059 120.500 120.400 0.068 0.000 2.117 25 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 25 D C 2.057 178.378 176.300 0.036 0.000 0.987 25 D CA 1.011 55.041 54.000 0.051 0.000 0.829 25 D CB -0.145 40.689 40.800 0.056 0.000 0.961 25 D HN 0.112 nan 8.370 nan 0.000 0.460 26 L N 0.754 122.016 121.223 0.064 0.000 2.046 26 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 26 L C 2.069 178.939 176.870 -0.000 0.000 1.077 26 L CA 1.300 56.192 54.840 0.087 0.000 0.747 26 L CB -0.479 41.736 42.059 0.259 0.000 0.896 26 L HN 0.005 nan 8.230 nan 0.000 0.432 27 I N -0.719 119.802 120.570 -0.083 0.000 2.226 27 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 27 I C 2.734 178.827 176.117 -0.041 0.000 1.100 27 I CA 1.454 62.691 61.300 -0.104 0.000 1.374 27 I CB -0.365 37.515 38.000 -0.201 0.000 1.057 27 I HN 0.320 nan 8.210 nan 0.000 0.413 28 R N 1.090 121.574 120.500 -0.027 0.000 2.081 28 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 28 R C 2.521 178.820 176.300 -0.001 0.000 1.131 28 R CA 1.611 57.707 56.100 -0.007 0.000 0.960 28 R CB -0.227 30.073 30.300 0.001 0.000 0.856 28 R HN 0.232 nan 8.270 nan 0.000 0.436 29 R N 0.485 120.987 120.500 0.003 0.000 2.075 29 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 29 R C 2.259 178.563 176.300 0.007 0.000 1.126 29 R CA 1.712 57.816 56.100 0.007 0.000 0.963 29 R CB -0.277 30.032 30.300 0.015 0.000 0.858 29 R HN 0.288 nan 8.270 nan 0.000 0.435 30 I N 0.703 121.275 120.570 0.004 0.000 2.226 30 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 30 I C 2.265 178.387 176.117 0.008 0.000 1.100 30 I CA 1.349 62.653 61.300 0.007 0.000 1.374 30 I CB -0.228 37.773 38.000 0.002 0.000 1.057 30 I HN 0.236 nan 8.210 nan 0.000 0.413 31 I N 0.654 121.228 120.570 0.007 0.000 2.226 31 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 31 I C 2.087 178.209 176.117 0.008 0.000 1.100 31 I CA 1.712 63.018 61.300 0.011 0.000 1.374 31 I CB -0.565 37.442 38.000 0.011 0.000 1.057 31 I HN 0.324 nan 8.210 nan 0.000 0.413 32 N N 0.298 119.002 118.700 0.006 0.000 2.092 32 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 32 N C 1.458 176.972 175.510 0.006 0.000 1.040 32 N CA 1.641 54.694 53.050 0.005 0.000 0.845 32 N CB 0.134 38.622 38.487 0.003 0.000 1.017 32 N HN 0.240 nan 8.380 nan 0.000 0.426 33 V N -2.319 117.599 119.914 0.007 0.000 3.427 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 33 V C 0.796 176.897 176.094 0.011 0.000 1.412 33 V CA -0.578 61.727 62.300 0.008 0.000 1.086 33 V CB -0.037 31.791 31.823 0.009 0.000 0.964 33 V HN 0.079 nan 8.190 nan 0.000 0.439 34 G N 0.865 109.672 108.800 0.012 0.000 2.664 34 G HA2 0.308 4.268 3.960 -0.000 0.000 0.242 34 G HA3 0.308 4.268 3.960 -0.000 0.000 0.242 34 G C -0.343 174.563 174.900 0.010 0.000 1.225 34 G CA -0.161 44.948 45.100 0.014 0.000 0.849 34 G HN 0.613 nan 8.290 nan 0.000 0.581 35 E N 0.143 120.349 120.200 0.010 0.000 2.174 35 E HA 0.333 4.683 4.350 -0.000 0.000 0.282 35 E C -0.352 176.243 176.600 -0.009 0.000 0.992 35 E CA -0.722 55.679 56.400 0.002 0.000 0.803 35 E CB 1.228 30.930 29.700 0.003 0.000 1.090 35 E HN 0.144 nan 8.360 nan 0.000 0.396 36 V N 5.714 125.621 119.914 -0.011 0.000 2.479 36 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 36 V C 0.261 176.338 176.094 -0.028 0.000 1.031 36 V CA 0.388 62.677 62.300 -0.019 0.000 1.038 36 V CB 0.279 32.095 31.823 -0.011 0.000 0.981 36 V HN 0.697 nan 8.190 nan 0.000 0.478 37 R N 4.648 125.121 120.500 -0.045 0.000 2.771 37 R HA 0.565 4.905 4.340 -0.000 0.000 0.274 37 R C -2.905 173.358 176.300 -0.062 0.000 0.987 37 R CA -1.790 54.278 56.100 -0.054 0.000 0.908 37 R CB 2.028 32.287 30.300 -0.068 0.000 1.213 37 R HN 0.386 nan 8.270 nan 0.000 0.468 38 P HA 0.196 nan 4.420 nan 0.000 0.278 38 P C -1.310 175.958 177.300 -0.053 0.000 1.258 38 P CA -0.300 62.779 63.100 -0.036 0.000 0.811 38 P CB 0.692 32.380 31.700 -0.021 0.000 1.063 39 D N -1.186 119.195 120.400 -0.032 0.000 2.643 39 D HA 0.138 4.778 4.640 -0.000 0.000 0.283 39 D C 0.585 176.898 176.300 0.021 0.000 1.242 39 D CA -0.733 53.246 54.000 -0.034 0.000 0.863 39 D CB 0.917 41.663 40.800 -0.091 0.000 1.382 39 D HN 0.208 nan 8.370 nan 0.000 0.444 40 R N -0.366 120.158 120.500 0.040 0.000 2.103 40 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 40 R C 1.963 178.323 176.300 0.099 0.000 1.142 40 R CA 2.844 58.989 56.100 0.074 0.000 0.960 40 R CB -0.714 29.647 30.300 0.101 0.000 0.858 40 R HN 0.680 nan 8.270 nan 0.000 0.439 41 T N -3.536 111.094 114.554 0.127 0.000 2.867 41 T HA 0.054 4.404 4.350 -0.000 0.000 0.268 41 T C 1.534 176.291 174.700 0.094 0.000 1.057 41 T CA 1.302 63.478 62.100 0.126 0.000 1.136 41 T CB -0.079 68.877 68.868 0.146 0.000 0.874 41 T HN 0.535 nan 8.240 nan 0.000 0.466 42 G N 0.419 109.270 108.800 0.084 0.000 2.175 42 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 42 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 42 G C 1.102 176.038 174.900 0.060 0.000 0.982 42 G CA 0.982 46.117 45.100 0.058 0.000 0.641 42 G HN 1.078 nan 8.290 nan 0.000 0.527 43 T N -1.086 113.524 114.554 0.093 0.000 3.054 43 T HA 0.482 4.832 4.350 -0.000 0.000 0.259 43 T C 1.827 176.581 174.700 0.089 0.000 1.092 43 T CA 1.605 63.761 62.100 0.093 0.000 1.121 43 T CB 0.291 69.224 68.868 0.109 0.000 0.912 43 T HN 2.412 nan 8.240 nan 0.000 0.489 44 G N 0.582 109.426 108.800 0.074 0.000 2.712 44 G HA2 0.246 4.206 3.960 -0.000 0.000 0.686 44 G HA3 0.246 4.206 3.960 -0.000 0.000 0.686 44 G C -0.282 174.578 174.900 -0.068 0.000 1.321 44 G CA -0.174 44.924 45.100 -0.003 0.000 0.813 44 G HN 1.485 nan 8.290 nan 0.000 0.599 45 T N -3.222 111.246 114.554 -0.144 0.000 2.754 45 T HA 0.832 5.182 4.350 -0.000 0.000 0.296 45 T C -0.885 173.756 174.700 -0.098 0.000 1.205 45 T CA -0.024 61.956 62.100 -0.200 0.000 1.009 45 T CB 1.956 70.569 68.868 -0.424 0.000 1.368 45 T HN 2.241 nan 8.240 nan 0.000 0.509 46 V N 0.460 120.339 119.914 -0.058 0.000 2.531 46 V HA 0.881 5.001 4.120 -0.000 0.000 0.301 46 V C -0.507 175.592 176.094 0.008 0.000 1.034 46 V CA -0.000 62.289 62.300 -0.018 0.000 0.865 46 V CB 0.591 32.414 31.823 0.000 0.000 0.995 46 V HN 1.586 nan 8.190 nan 0.000 0.424 47 A N 6.505 129.335 122.820 0.016 0.000 2.569 47 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 47 A C -1.771 175.847 177.584 0.056 0.000 1.136 47 A CA -0.755 51.314 52.037 0.053 0.000 0.710 47 A CB 1.949 20.995 19.000 0.076 0.000 1.303 47 A HN 0.888 nan 8.150 nan 0.000 0.413 48 L N 0.310 121.578 121.223 0.076 0.000 2.422 48 L HA 0.560 4.900 4.340 -0.000 0.000 0.264 48 L C -1.371 175.585 176.870 0.144 0.000 0.984 48 L CA -0.442 54.449 54.840 0.085 0.000 0.819 48 L CB 2.205 44.287 42.059 0.038 0.000 1.330 48 L HN 0.760 nan 8.230 nan 0.000 0.410 49 F N 2.786 122.733 119.950 -0.005 0.000 2.421 49 F HA 0.626 5.153 4.527 -0.000 0.000 0.337 49 F C 0.802 176.596 175.800 -0.009 0.000 1.105 49 F CA -0.281 57.718 58.000 -0.002 0.000 1.049 49 F CB 1.555 40.559 39.000 0.007 0.000 1.139 49 F HN 0.671 nan 8.300 nan 0.000 0.479 50 A N 4.788 127.113 122.820 -0.825 0.000 2.466 50 A HA -0.152 4.168 4.320 -0.000 0.000 0.295 50 A C -2.393 175.005 177.584 -0.309 0.000 1.465 50 A CA 0.382 52.014 52.037 -0.675 0.000 0.744 50 A CB -2.605 15.878 19.000 -0.861 0.000 1.098 50 A HN 0.539 nan 8.150 nan 0.000 0.402 51 P HA 0.443 nan 4.420 nan 0.000 0.276 51 P C -2.554 174.657 177.300 -0.148 0.000 1.261 51 P CA -1.483 61.533 63.100 -0.141 0.000 0.800 51 P CB -0.271 31.360 31.700 -0.114 0.000 1.066 52 P HA -0.019 nan 4.420 nan 0.000 0.265 52 P C 0.358 177.604 177.300 -0.091 0.000 1.187 52 P CA 0.460 63.523 63.100 -0.062 0.000 0.766 52 P CB 0.057 31.754 31.700 -0.006 0.000 0.820 53 S N 2.565 118.199 115.700 -0.110 0.000 2.593 53 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 53 S C -0.147 174.461 174.600 0.013 0.000 1.334 53 S CA -0.428 57.676 58.200 -0.161 0.000 1.015 53 S CB 0.027 63.129 63.200 -0.164 0.000 0.912 53 S HN 0.111 nan 8.310 nan 0.000 0.541 54 F N 0.972 120.788 119.950 -0.222 0.000 2.397 54 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 54 F C 1.073 176.581 175.800 -0.486 0.000 1.090 54 F CA -1.281 56.517 58.000 -0.338 0.000 1.065 54 F CB 1.152 40.020 39.000 -0.221 0.000 1.184 54 F HN 0.568 nan 8.300 nan 0.000 0.499 55 R N 2.722 122.946 120.500 -0.460 0.000 2.532 55 R HA 0.567 4.907 4.340 -0.000 0.000 0.297 55 R C -1.874 174.082 176.300 -0.573 0.000 0.984 55 R CA -0.634 55.226 56.100 -0.400 0.000 0.884 55 R CB 1.846 32.008 30.300 -0.231 0.000 1.182 55 R HN 0.339 nan 8.270 nan 0.000 0.442 56 F N 0.320 120.277 119.950 0.012 0.000 2.529 56 F HA 0.305 4.832 4.527 -0.000 0.000 0.320 56 F C 0.615 176.438 175.800 0.038 0.000 1.118 56 F CA -0.772 57.272 58.000 0.075 0.000 0.915 56 F CB 2.323 41.413 39.000 0.149 0.000 1.161 56 F HN 0.315 nan 8.300 nan 0.000 0.445 57 S N 3.334 119.150 115.700 0.195 0.000 2.523 57 S HA 0.440 4.910 4.470 -0.000 0.000 0.275 57 S C 0.393 175.059 174.600 0.109 0.000 1.281 57 S CA -0.431 57.811 58.200 0.071 0.000 1.050 57 S CB 0.346 63.575 63.200 0.048 0.000 0.937 57 S HN 0.704 nan 8.310 nan 0.000 0.492 58 L N 3.714 124.972 121.223 0.058 0.000 2.808 58 L HA 0.383 4.723 4.340 -0.000 0.000 0.246 58 L C 1.113 178.051 176.870 0.113 0.000 1.153 58 L CA -0.403 54.483 54.840 0.076 0.000 0.956 58 L CB -0.404 41.622 42.059 -0.054 0.000 1.270 58 L HN 0.684 nan 8.230 nan 0.000 0.528 59 A N -0.209 122.674 122.820 0.106 0.000 2.366 59 A HA 0.176 4.495 4.320 -0.000 0.000 0.249 59 A C 0.539 178.195 177.584 0.120 0.000 1.084 59 A CA -0.040 52.077 52.037 0.132 0.000 0.794 59 A CB 0.064 19.147 19.000 0.138 0.000 1.034 59 A HN 0.518 nan 8.150 nan 0.000 0.491 60 D N 0.102 120.568 120.400 0.109 0.000 2.772 60 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 60 D C 0.155 176.498 176.300 0.072 0.000 1.143 60 D CA 1.446 55.495 54.000 0.081 0.000 0.700 60 D CB -1.670 39.171 40.800 0.067 0.000 1.076 60 D HN 0.822 nan 8.370 nan 0.000 0.430 61 N N -2.116 116.646 118.700 0.103 0.000 2.708 61 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 61 N C -0.486 175.026 175.510 0.002 0.000 1.123 61 N CA 1.554 54.636 53.050 0.052 0.000 0.739 61 N CB -1.334 37.119 38.487 -0.056 0.000 1.113 61 N HN 0.319 nan 8.380 nan 0.000 0.561 62 T N 0.790 115.400 114.554 0.094 0.000 2.901 62 T HA 0.347 4.697 4.350 -0.000 0.000 0.301 62 T C 0.205 174.930 174.700 0.040 0.000 1.012 62 T CA -0.230 61.909 62.100 0.066 0.000 1.135 62 T CB 1.136 70.074 68.868 0.117 0.000 0.936 62 T HN 0.219 nan 8.240 nan 0.000 0.539 63 L N 6.774 127.935 121.223 -0.103 0.000 2.342 63 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 63 L C -2.335 174.232 176.870 -0.505 0.000 0.997 63 L CA -2.346 52.353 54.840 -0.234 0.000 0.838 63 L CB 1.580 43.458 42.059 -0.302 0.000 1.224 63 L HN 0.294 nan 8.230 nan 0.000 0.416 64 P HA 0.042 nan 4.420 nan 0.000 0.235 64 P C -0.641 175.990 177.300 -1.115 0.000 1.765 64 P CA -0.181 61.978 63.100 -1.569 0.000 1.034 64 P CB 0.071 31.015 31.700 -1.260 0.000 1.984 65 L N 3.302 124.064 121.223 -0.769 0.000 2.255 65 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 65 L C 0.257 177.098 176.870 -0.049 0.000 1.046 65 L CA -0.742 53.836 54.840 -0.437 0.000 0.816 65 L CB 0.232 41.949 42.059 -0.571 0.000 1.197 65 L HN 0.086 nan 8.230 nan 0.000 0.427 66 L N 4.406 125.613 121.223 -0.027 0.000 2.593 66 L HA -0.020 4.320 4.340 -0.000 0.000 0.287 66 L C 1.318 178.367 176.870 0.299 0.000 1.243 66 L CA 0.807 55.741 54.840 0.157 0.000 0.890 66 L CB 0.099 42.103 42.059 -0.092 0.000 1.134 66 L HN 0.838 nan 8.230 nan 0.000 0.502 67 T N -4.418 110.300 114.554 0.274 0.000 2.985 67 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 67 T C 1.376 176.211 174.700 0.225 0.000 1.021 67 T CA 0.345 62.577 62.100 0.221 0.000 0.957 67 T CB -0.053 68.899 68.868 0.141 0.000 1.047 67 T HN 0.720 nan 8.240 nan 0.000 0.511 68 T N 0.542 115.200 114.554 0.173 0.000 3.163 68 T HA 0.184 4.534 4.350 -0.000 0.000 0.260 68 T C 0.364 175.158 174.700 0.158 0.000 1.156 68 T CA -0.012 62.188 62.100 0.167 0.000 1.072 68 T CB -0.677 68.203 68.868 0.021 0.000 0.937 68 T HN 0.841 nan 8.240 nan 0.000 0.528 69 K N -0.378 120.124 120.400 0.169 0.000 2.610 69 K HA 0.390 4.710 4.320 -0.000 0.000 0.278 69 K C -1.354 175.325 176.600 0.132 0.000 0.964 69 K CA -1.145 55.224 56.287 0.137 0.000 0.859 69 K CB 1.306 33.867 32.500 0.102 0.000 1.434 69 K HN -0.043 nan 8.250 nan 0.000 0.410 70 R N 2.330 122.891 120.500 0.101 0.000 2.351 70 R HA 0.226 4.566 4.340 -0.000 0.000 0.318 70 R C -0.933 175.469 176.300 0.169 0.000 1.055 70 R CA -0.371 55.795 56.100 0.111 0.000 0.968 70 R CB 0.638 30.968 30.300 0.050 0.000 0.974 70 R HN 0.449 nan 8.270 nan 0.000 0.439 71 V N 6.682 126.745 119.914 0.248 0.000 2.439 71 V HA 0.136 4.256 4.120 -0.000 0.000 0.282 71 V C 0.249 176.431 176.094 0.145 0.000 1.039 71 V CA -0.551 61.833 62.300 0.140 0.000 0.913 71 V CB 1.379 33.190 31.823 -0.019 0.000 0.983 71 V HN 0.732 nan 8.190 nan 0.000 0.460 72 F N 5.013 124.933 119.950 -0.049 0.000 2.670 72 F HA 0.039 4.566 4.527 -0.000 0.000 0.345 72 F C 1.326 176.966 175.800 -0.267 0.000 1.303 72 F CA -0.482 57.480 58.000 -0.064 0.000 1.172 72 F CB 0.326 39.393 39.000 0.111 0.000 1.602 72 F HN 0.600 nan 8.300 nan 0.000 0.679 73 L N 4.391 125.540 121.223 -0.123 0.000 1.990 73 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 73 L C 2.596 179.178 176.870 -0.480 0.000 1.072 73 L CA 2.019 56.642 54.840 -0.362 0.000 0.755 73 L CB -0.729 41.167 42.059 -0.271 0.000 0.889 73 L HN 0.587 nan 8.230 nan 0.000 0.432 74 R N -0.785 119.472 120.500 -0.404 0.000 2.105 74 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 74 R C 2.149 177.967 176.300 -0.803 0.000 1.135 74 R CA 1.463 57.278 56.100 -0.475 0.000 0.967 74 R CB -0.766 29.415 30.300 -0.199 0.000 0.861 74 R HN 0.588 nan 8.270 nan 0.000 0.442 75 G N -0.306 107.576 108.800 -1.530 0.000 2.408 75 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 75 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 75 G C 1.360 175.944 174.900 -0.527 0.000 1.150 75 G CA 0.779 45.174 45.100 -1.176 0.000 0.776 75 G HN 0.217 nan 8.290 nan 0.000 0.542 76 V N 1.320 120.841 119.914 -0.655 0.000 2.261 76 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 76 V C 2.790 178.622 176.094 -0.436 0.000 1.047 76 V CA 1.606 63.581 62.300 -0.542 0.000 1.015 76 V CB -0.464 30.924 31.823 -0.726 0.000 0.642 76 V HN 0.385 nan 8.190 nan 0.000 0.446 77 I N 0.578 120.833 120.570 -0.525 0.000 2.163 77 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 77 I C 2.733 178.596 176.117 -0.423 0.000 1.085 77 I CA 1.606 62.547 61.300 -0.598 0.000 1.347 77 I CB -0.719 36.827 38.000 -0.758 0.000 1.044 77 I HN 0.295 nan 8.210 nan 0.000 0.408 78 A N 0.446 123.052 122.820 -0.358 0.000 1.883 78 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 78 A C 2.351 179.813 177.584 -0.203 0.000 1.186 78 A CA 2.181 54.073 52.037 -0.242 0.000 0.624 78 A CB -0.785 18.065 19.000 -0.250 0.000 0.822 78 A HN 0.539 nan 8.150 nan 0.000 0.444 79 E N -0.685 119.355 120.200 -0.266 0.000 2.077 79 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 79 E C 1.916 178.200 176.600 -0.526 0.000 0.989 79 E CA 1.406 57.611 56.400 -0.325 0.000 0.800 79 E CB -0.200 29.341 29.700 -0.264 0.000 0.746 79 E HN 0.445 nan 8.360 nan 0.000 0.452 80 L N 0.997 122.002 121.223 -0.363 0.000 2.017 80 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 80 L C 2.195 179.059 176.870 -0.010 0.000 1.073 80 L CA 1.592 56.327 54.840 -0.176 0.000 0.745 80 L CB -0.462 41.522 42.059 -0.125 0.000 0.894 80 L HN 0.225 nan 8.230 nan 0.000 0.432 81 L N -2.079 119.133 121.223 -0.018 0.000 2.201 81 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 81 L C 2.332 179.297 176.870 0.159 0.000 1.105 81 L CA 1.184 56.082 54.840 0.096 0.000 0.775 81 L CB -0.725 41.392 42.059 0.095 0.000 0.913 81 L HN 0.522 nan 8.230 nan 0.000 0.440 82 W N 0.713 121.942 121.300 -0.119 0.000 2.381 82 W HA -0.168 4.492 4.660 -0.000 0.000 0.301 82 W C 2.216 178.740 176.519 0.009 0.000 1.205 82 W CA 1.073 58.362 57.345 -0.092 0.000 1.285 82 W CB -0.313 29.023 29.460 -0.206 0.000 1.133 82 W HN -0.032 nan 8.180 nan 0.000 0.521 83 F N 0.465 120.381 119.950 -0.057 0.000 2.069 83 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 83 F C 2.465 178.181 175.800 -0.141 0.000 1.113 83 F CA 1.648 59.421 58.000 -0.377 0.000 1.214 83 F CB -1.596 37.066 39.000 -0.563 0.000 0.978 83 F HN -0.311 nan 8.300 nan 0.000 0.474 84 V N 0.381 120.479 119.914 0.307 0.000 2.324 84 V HA -0.320 3.799 4.120 -0.000 0.000 0.250 84 V C 2.450 178.653 176.094 0.181 0.000 1.060 84 V CA 2.162 64.644 62.300 0.303 0.000 1.042 84 V CB -1.371 30.597 31.823 0.243 0.000 0.650 84 V HN 0.526 nan 8.190 nan 0.000 0.450 85 S N 0.010 115.787 115.700 0.129 0.000 2.474 85 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 85 S C 1.774 176.427 174.600 0.089 0.000 0.997 85 S CA 1.088 59.354 58.200 0.110 0.000 0.949 85 S CB -0.026 63.245 63.200 0.119 0.000 0.766 85 S HN 1.327 nan 8.310 nan 0.000 0.517 86 G N 0.083 108.899 108.800 0.027 0.000 2.179 86 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 86 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 86 G C 0.326 175.239 174.900 0.021 0.000 0.977 86 G CA 0.008 45.133 45.100 0.042 0.000 0.641 86 G HN 0.923 nan 8.290 nan 0.000 0.533 87 C N 1.703 120.922 119.300 -0.134 0.000 2.644 87 C HA 0.660 5.120 4.460 -0.000 0.000 0.417 87 C C 1.940 176.649 174.990 -0.467 0.000 1.304 87 C CA 1.247 60.176 59.018 -0.147 0.000 2.035 87 C CB 0.450 28.176 27.740 -0.024 0.000 2.673 87 C HN 0.997 nan 8.230 nan 0.000 0.602 88 T N -0.263 114.242 114.554 -0.083 0.000 3.231 88 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 88 T C -0.380 174.488 174.700 0.280 0.000 1.001 88 T CA -0.157 61.901 62.100 -0.070 0.000 0.920 88 T CB -0.272 68.571 68.868 -0.041 0.000 1.140 88 T HN 0.731 nan 8.240 nan 0.000 0.525 89 D N 1.445 122.106 120.400 0.435 0.000 2.359 89 D HA 0.603 5.243 4.640 -0.000 0.000 0.230 89 D C 1.275 177.820 176.300 0.409 0.000 1.118 89 D CA -0.404 53.818 54.000 0.369 0.000 0.844 89 D CB 1.513 42.470 40.800 0.261 0.000 1.059 89 D HN 0.189 nan 8.370 nan 0.000 0.493 90 A N 5.122 128.083 122.820 0.235 0.000 2.070 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 90 A C 1.919 179.468 177.584 -0.057 0.000 1.159 90 A CA 0.954 52.981 52.037 -0.016 0.000 0.656 90 A CB -0.199 18.835 19.000 0.057 0.000 0.800 90 A HN 0.457 nan 8.150 nan 0.000 0.453 91 K N -0.548 119.873 120.400 0.035 0.000 2.280 91 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 91 K C 1.553 178.153 176.600 -0.000 0.000 1.047 91 K CA 0.831 57.131 56.287 0.021 0.000 0.942 91 K CB -0.367 32.163 32.500 0.051 0.000 0.739 91 K HN 0.444 nan 8.250 nan 0.000 0.457 92 M N 0.104 119.713 119.600 0.014 0.000 2.476 92 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 92 M C 1.975 178.202 176.300 -0.121 0.000 1.079 92 M CA 1.058 56.367 55.300 0.016 0.000 1.104 92 M CB -0.597 32.110 32.600 0.178 0.000 1.409 92 M HN 0.054 nan 8.290 nan 0.000 0.467 93 L N -0.768 120.293 121.223 -0.270 0.000 2.269 93 L HA -0.032 4.308 4.340 -0.000 0.000 0.200 93 L C 2.530 179.319 176.870 -0.136 0.000 1.069 93 L CA 0.880 55.539 54.840 -0.301 0.000 0.804 93 L CB -0.602 41.151 42.059 -0.509 0.000 0.987 93 L HN 0.301 nan 8.230 nan 0.000 0.468 94 S N -0.356 115.286 115.700 -0.096 0.000 2.423 94 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 94 S C 2.082 176.673 174.600 -0.014 0.000 1.014 94 S CA 1.143 59.322 58.200 -0.035 0.000 0.965 94 S CB -0.593 62.596 63.200 -0.018 0.000 0.785 94 S HN 0.497 nan 8.310 nan 0.000 0.495 95 S N 2.266 117.956 115.700 -0.016 0.000 2.447 95 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 95 S C 1.713 176.316 174.600 0.005 0.000 1.006 95 S CA 0.681 58.882 58.200 0.002 0.000 0.957 95 S CB -0.700 62.507 63.200 0.011 0.000 0.773 95 S HN 0.900 nan 8.310 nan 0.000 0.507 96 Q N 0.207 120.004 119.800 -0.005 0.000 2.189 96 Q HA 0.520 4.860 4.340 -0.000 0.000 0.221 96 Q C 0.936 176.953 176.000 0.028 0.000 0.848 96 Q CA 0.054 55.860 55.803 0.006 0.000 1.007 96 Q CB -0.092 28.640 28.738 -0.010 0.000 1.116 96 Q HN 0.541 nan 8.270 nan 0.000 0.481 97 G N 0.344 109.165 108.800 0.036 0.000 2.136 97 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 97 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 97 G C -0.169 174.821 174.900 0.151 0.000 0.989 97 G CA 0.161 45.308 45.100 0.078 0.000 0.682 97 G HN 0.302 nan 8.290 nan 0.000 0.522 98 V N 0.313 120.280 119.914 0.087 0.000 2.326 98 V HA 0.690 4.810 4.120 -0.000 0.000 0.281 98 V C 1.046 177.158 176.094 0.030 0.000 1.015 98 V CA 0.263 62.632 62.300 0.116 0.000 0.823 98 V CB 1.361 33.156 31.823 -0.047 0.000 1.009 98 V HN 0.671 nan 8.190 nan 0.000 0.436 99 G N 3.580 112.414 108.800 0.056 0.000 3.605 99 G HA2 0.154 4.114 3.960 -0.000 0.000 0.277 99 G HA3 0.154 4.114 3.960 -0.000 0.000 0.277 99 G C 1.069 175.931 174.900 -0.062 0.000 1.093 99 G CA 0.078 45.172 45.100 -0.009 0.000 0.821 99 G HN 0.842 nan 8.290 nan 0.000 0.532 100 I N -4.443 116.063 120.570 -0.106 0.000 2.423 100 I HA 0.011 4.181 4.170 -0.000 0.000 0.254 100 I C 1.673 177.527 176.117 -0.437 0.000 1.151 100 I CA 0.808 61.927 61.300 -0.302 0.000 1.421 100 I CB -0.043 37.705 38.000 -0.421 0.000 1.079 100 I HN 0.207 nan 8.210 nan 0.000 0.431 101 W N 1.425 122.635 121.300 -0.151 0.000 3.132 101 W HA 0.182 4.842 4.660 0.000 0.000 0.364 101 W C 1.437 177.897 176.519 -0.098 0.000 1.129 101 W CA -0.488 56.788 57.345 -0.116 0.000 1.815 101 W CB 0.185 29.562 29.460 -0.138 0.000 1.099 101 W HN 0.045 nan 8.180 nan 0.000 0.605 102 D N -0.301 120.131 120.400 0.052 0.000 2.144 102 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 102 D C 2.386 178.693 176.300 0.011 0.000 0.978 102 D CA 1.706 55.726 54.000 0.033 0.000 0.833 102 D CB -0.782 40.017 40.800 -0.002 0.000 0.961 102 D HN 0.231 nan 8.370 nan 0.000 0.470 103 G N 0.703 109.468 108.800 -0.059 0.000 2.421 103 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 103 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 103 G C 1.439 176.222 174.900 -0.196 0.000 1.171 103 G CA 0.635 45.664 45.100 -0.119 0.000 0.775 103 G HN 0.273 nan 8.290 nan 0.000 0.543 104 N N 0.201 118.778 118.700 -0.206 0.000 2.398 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.188 104 N C 1.832 177.402 175.510 0.100 0.000 1.122 104 N CA 0.622 53.444 53.050 -0.379 0.000 0.866 104 N CB 0.381 38.759 38.487 -0.182 0.000 0.970 104 N HN 0.302 nan 8.380 nan 0.000 0.462 105 G N -0.291 108.600 108.800 0.152 0.000 3.126 105 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.224 105 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.224 105 G C 0.299 175.286 174.900 0.146 0.000 1.142 105 G CA -0.278 44.927 45.100 0.175 0.000 0.759 105 G HN 0.310 nan 8.290 nan 0.000 0.550 106 S N -0.013 115.770 115.700 0.139 0.000 2.568 106 S HA 0.173 4.643 4.470 -0.000 0.000 0.282 106 S C 1.229 175.909 174.600 0.133 0.000 1.338 106 S CA -0.111 58.160 58.200 0.118 0.000 1.045 106 S CB 1.784 65.048 63.200 0.106 0.000 0.873 106 S HN 0.039 nan 8.310 nan 0.000 0.516 107 K N 1.119 121.571 120.400 0.085 0.000 2.280 107 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 107 K C 1.996 178.633 176.600 0.061 0.000 1.047 107 K CA 1.781 58.105 56.287 0.061 0.000 0.942 107 K CB -0.298 32.226 32.500 0.040 0.000 0.739 107 K HN 0.864 nan 8.250 nan 0.000 0.457 108 E N -1.293 118.958 120.200 0.085 0.000 2.072 108 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 108 E C 1.689 178.347 176.600 0.097 0.000 0.982 108 E CA 0.767 57.214 56.400 0.077 0.000 0.803 108 E CB -0.186 29.564 29.700 0.083 0.000 0.755 108 E HN 0.334 nan 8.360 nan 0.000 0.453 109 F N 1.300 121.260 119.950 0.017 0.000 2.113 109 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 109 F C 1.904 177.713 175.800 0.014 0.000 1.103 109 F CA 1.136 59.149 58.000 0.022 0.000 1.248 109 F CB -0.142 38.881 39.000 0.040 0.000 0.999 109 F HN -0.010 nan 8.300 nan 0.000 0.475 110 L N 0.131 121.407 121.223 0.089 0.000 2.013 110 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 110 L C 2.369 179.163 176.870 -0.128 0.000 1.073 110 L CA 1.971 56.795 54.840 -0.026 0.000 0.753 110 L CB -0.886 41.185 42.059 0.020 0.000 0.890 110 L HN 0.185 nan 8.230 nan 0.000 0.432 111 E N -0.099 120.051 120.200 -0.084 0.000 2.153 111 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 111 E C 2.134 178.662 176.600 -0.119 0.000 0.988 111 E CA 0.901 57.253 56.400 -0.080 0.000 0.811 111 E CB -0.036 29.641 29.700 -0.039 0.000 0.746 111 E HN 0.357 nan 8.360 nan 0.000 0.466 112 K N 1.248 121.540 120.400 -0.180 0.000 2.097 112 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 112 K C 1.728 178.161 176.600 -0.279 0.000 1.049 112 K CA 1.424 57.577 56.287 -0.224 0.000 0.933 112 K CB 0.197 32.527 32.500 -0.283 0.000 0.717 112 K HN 0.128 nan 8.250 nan 0.000 0.442 113 V N -2.413 117.271 119.914 -0.383 0.000 3.331 113 V HA 0.387 4.507 4.120 -0.000 0.000 0.332 113 V C 0.616 176.615 176.094 -0.159 0.000 1.341 113 V CA 0.141 62.261 62.300 -0.300 0.000 1.218 113 V CB -0.298 31.289 31.823 -0.393 0.000 1.152 113 V HN 0.386 nan 8.190 nan 0.000 0.445 114 G N 1.228 109.955 108.800 -0.121 0.000 2.147 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 114 G C 0.038 174.920 174.900 -0.030 0.000 1.005 114 G CA 0.470 45.538 45.100 -0.055 0.000 0.713 114 G HN 0.646 nan 8.290 nan 0.000 0.515 115 L N 0.438 121.603 121.223 -0.097 0.000 3.168 115 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 115 L C 2.034 178.743 176.870 -0.268 0.000 1.308 115 L CA 0.160 54.878 54.840 -0.202 0.000 0.976 115 L CB 0.409 42.355 42.059 -0.188 0.000 1.383 115 L HN 0.196 nan 8.230 nan 0.000 0.572 116 G N -0.600 108.126 108.800 -0.124 0.000 2.509 116 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 116 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 116 G C 1.203 176.065 174.900 -0.063 0.000 1.124 116 G CA 0.643 45.698 45.100 -0.075 0.000 0.776 116 G HN 0.750 nan 8.290 nan 0.000 0.547 117 H N -0.980 118.091 119.070 0.002 0.000 2.556 117 H HA 0.326 4.882 4.556 -0.000 0.000 0.268 117 H C 1.108 176.445 175.328 0.015 0.000 0.996 117 H CA -0.139 55.912 56.048 0.005 0.000 1.157 117 H CB 0.082 29.844 29.762 0.001 0.000 1.355 117 H HN 0.079 nan 8.280 nan 0.000 0.597 118 R N 1.756 122.068 120.500 -0.315 0.000 2.540 118 R HA 0.304 4.644 4.340 -0.000 0.000 0.287 118 R C 0.071 176.344 176.300 -0.046 0.000 0.980 118 R CA -0.946 55.063 56.100 -0.152 0.000 0.966 118 R CB 1.648 31.819 30.300 -0.215 0.000 1.106 118 R HN 0.473 nan 8.270 nan 0.000 0.480 119 R N 0.493 120.996 120.500 0.004 0.000 2.582 119 R HA 0.120 4.460 4.340 -0.000 0.000 0.271 119 R C -0.136 176.182 176.300 0.029 0.000 1.078 119 R CA -0.523 55.589 56.100 0.020 0.000 1.127 119 R CB 0.671 30.990 30.300 0.031 0.000 1.038 119 R HN 0.532 nan 8.270 nan 0.000 0.500 120 E N 0.436 120.658 120.200 0.036 0.000 2.529 120 E HA 0.025 4.375 4.350 -0.000 0.000 0.259 120 E C 0.513 177.151 176.600 0.064 0.000 0.966 120 E CA 1.404 57.835 56.400 0.050 0.000 0.937 120 E CB 0.185 29.914 29.700 0.047 0.000 0.923 120 E HN 0.846 nan 8.360 nan 0.000 0.468 121 G N 4.256 113.105 108.800 0.082 0.000 2.234 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 121 G C 0.111 175.081 174.900 0.116 0.000 0.997 121 G CA 0.136 45.294 45.100 0.097 0.000 0.623 121 G HN 0.685 nan 8.290 nan 0.000 0.514 122 D N 1.474 121.932 120.400 0.097 0.000 2.435 122 D HA 0.414 5.054 4.640 -0.000 0.000 0.230 122 D C 1.886 178.232 176.300 0.076 0.000 1.215 122 D CA -0.334 53.731 54.000 0.108 0.000 0.947 122 D CB -0.145 40.713 40.800 0.096 0.000 1.048 122 D HN 0.312 nan 8.370 nan 0.000 0.512 123 L N 2.602 123.862 121.223 0.061 0.000 2.376 123 L HA 0.157 4.497 4.340 -0.000 0.000 0.219 123 L C 1.613 178.396 176.870 -0.145 0.000 1.133 123 L CA 0.553 55.382 54.840 -0.019 0.000 0.816 123 L CB -0.707 41.311 42.059 -0.068 0.000 0.933 123 L HN 0.622 nan 8.230 nan 0.000 0.449 124 G N 0.010 108.689 108.800 -0.201 0.000 2.526 124 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.250 124 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.250 124 G C -2.612 171.606 174.900 -1.137 0.000 1.289 124 G CA -0.432 44.293 45.100 -0.624 0.000 0.947 124 G HN -0.037 nan 8.290 nan 0.000 0.517 125 P HA 0.336 nan 4.420 nan 0.000 0.231 125 P C 0.883 177.820 177.300 -0.606 0.000 1.756 125 P CA 0.597 62.896 63.100 -1.334 0.000 0.990 125 P CB -0.343 30.521 31.700 -1.394 0.000 1.973 126 V N -1.486 118.118 119.914 -0.516 0.000 3.610 126 V HA 0.157 4.277 4.120 -0.000 0.000 0.285 126 V C 1.537 177.372 176.094 -0.432 0.000 1.012 126 V CA -0.438 61.555 62.300 -0.512 0.000 0.975 126 V CB -0.852 30.634 31.823 -0.562 0.000 1.247 126 V HN 0.086 nan 8.190 nan 0.000 0.424 127 Y N 1.566 121.597 120.300 -0.448 0.000 1.788 127 Y HA -0.361 4.189 4.550 -0.000 0.000 0.174 127 Y C 2.726 178.121 175.900 -0.841 0.000 1.066 127 Y CA 3.007 60.640 58.100 -0.779 0.000 0.851 127 Y CB -1.968 35.740 38.460 -1.253 0.000 0.703 127 Y HN 0.794 nan 8.280 nan 0.000 0.602 128 G N -1.330 107.131 108.800 -0.566 0.000 2.505 128 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 128 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 128 G C 1.614 176.465 174.900 -0.082 0.000 1.145 128 G CA 1.228 46.115 45.100 -0.355 0.000 0.761 128 G HN 0.472 nan 8.290 nan 0.000 0.571 129 F N 1.057 120.892 119.950 -0.192 0.000 2.146 129 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 129 F C 2.920 178.719 175.800 -0.002 0.000 1.096 129 F CA 1.860 59.825 58.000 -0.058 0.000 1.275 129 F CB 0.011 38.902 39.000 -0.182 0.000 1.008 129 F HN 0.075 nan 8.300 nan 0.000 0.480 130 Q N -0.430 119.443 119.800 0.123 0.000 2.079 130 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 130 Q C 2.084 178.287 176.000 0.339 0.000 0.974 130 Q CA 1.561 57.479 55.803 0.192 0.000 0.840 130 Q CB -1.041 27.854 28.738 0.261 0.000 0.898 130 Q HN 0.531 nan 8.270 nan 0.000 0.430 131 W N 1.348 122.674 121.300 0.044 0.000 2.338 131 W HA -0.130 4.530 4.660 -0.000 0.000 0.304 131 W C 1.965 178.436 176.519 -0.080 0.000 1.212 131 W CA 0.948 58.311 57.345 0.030 0.000 1.264 131 W CB -0.218 29.262 29.460 0.034 0.000 1.142 131 W HN 0.156 nan 8.180 nan 0.000 0.512 132 R N -1.744 118.748 120.500 -0.013 0.000 2.335 132 R HA 0.096 4.436 4.340 -0.000 0.000 0.210 132 R C 0.270 176.135 176.300 -0.725 0.000 0.892 132 R CA 0.626 56.501 56.100 -0.375 0.000 1.048 132 R CB -0.461 29.522 30.300 -0.529 0.000 1.067 132 R HN 0.296 nan 8.270 nan 0.000 0.524 133 H N -0.922 117.989 119.070 -0.265 0.000 2.750 133 H HA 0.153 4.709 4.556 -0.000 0.000 0.239 133 H C -0.631 174.454 175.328 -0.403 0.000 1.210 133 H CA -1.015 54.766 56.048 -0.445 0.000 0.936 133 H CB -0.323 28.885 29.762 -0.924 0.000 2.074 133 H HN -0.072 nan 8.280 nan 0.000 0.622 134 F N 2.235 122.084 119.950 -0.168 0.000 2.612 134 F HA 0.252 4.779 4.527 -0.000 0.000 0.389 134 F C 1.510 177.308 175.800 -0.004 0.000 1.055 134 F CA 2.153 60.125 58.000 -0.048 0.000 1.232 134 F CB 0.428 39.438 39.000 0.016 0.000 1.044 134 F HN 0.561 nan 8.300 nan 0.000 0.560 135 G N 3.271 111.958 108.800 -0.189 0.000 2.258 135 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.233 135 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.233 135 G C 0.354 175.286 174.900 0.052 0.000 1.006 135 G CA -0.029 45.083 45.100 0.020 0.000 0.620 135 G HN 1.321 nan 8.290 nan 0.000 0.511 136 A N 0.443 123.302 122.820 0.065 0.000 2.406 136 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 136 A C 0.543 178.273 177.584 0.244 0.000 1.082 136 A CA 0.822 52.946 52.037 0.145 0.000 0.786 136 A CB 0.280 19.335 19.000 0.091 0.000 1.029 136 A HN 0.690 nan 8.150 nan 0.000 0.495 137 E N 0.329 120.662 120.200 0.222 0.000 2.259 137 E HA 0.231 4.581 4.350 -0.000 0.000 0.281 137 E C -1.503 175.247 176.600 0.251 0.000 1.037 137 E CA -0.155 56.355 56.400 0.184 0.000 0.854 137 E CB 0.394 30.170 29.700 0.127 0.000 1.051 137 E HN 0.552 nan 8.360 nan 0.000 0.409 138 Y N 4.123 124.397 120.300 -0.044 0.000 2.320 138 Y HA 0.123 4.673 4.550 -0.000 0.000 0.334 138 Y C 0.911 176.800 175.900 -0.019 0.000 1.055 138 Y CA 0.127 58.109 58.100 -0.195 0.000 1.143 138 Y CB 1.297 39.388 38.460 -0.615 0.000 1.193 138 Y HN 0.645 nan 8.280 nan 0.000 0.477 139 T N 0.563 114.914 114.554 -0.338 0.000 3.348 139 T HA 0.254 4.604 4.350 -0.000 0.000 0.233 139 T C -0.188 174.284 174.700 -0.379 0.000 0.960 139 T CA 0.757 62.722 62.100 -0.225 0.000 1.343 139 T CB 0.028 68.806 68.868 -0.150 0.000 1.068 139 T HN 0.612 nan 8.240 nan 0.000 0.410 140 D N -0.290 119.792 120.400 -0.529 0.000 2.812 140 D HA 0.624 5.264 4.640 -0.000 0.000 0.318 140 D C 0.889 176.968 176.300 -0.367 0.000 1.234 140 D CA -0.306 53.482 54.000 -0.353 0.000 0.989 140 D CB 0.898 41.638 40.800 -0.099 0.000 1.442 140 D HN 0.322 nan 8.370 nan 0.000 0.537 141 A N -0.693 122.117 122.820 -0.016 0.000 2.168 141 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 141 A C 0.910 178.539 177.584 0.074 0.000 1.152 141 A CA 1.078 53.189 52.037 0.124 0.000 0.716 141 A CB -0.517 18.587 19.000 0.172 0.000 0.794 141 A HN 0.453 nan 8.150 nan 0.000 0.465 142 D N 0.005 120.389 120.400 -0.026 0.000 2.339 142 D HA 0.149 4.789 4.640 -0.000 0.000 0.217 142 D C 1.170 177.358 176.300 -0.186 0.000 1.050 142 D CA 0.555 54.519 54.000 -0.060 0.000 0.856 142 D CB -0.196 40.575 40.800 -0.048 0.000 0.922 142 D HN 0.368 nan 8.370 nan 0.000 0.518 143 G N 0.735 109.337 108.800 -0.330 0.000 2.559 143 G HA2 0.014 3.974 3.960 -0.000 0.000 0.235 143 G HA3 0.014 3.974 3.960 -0.000 0.000 0.235 143 G C -0.302 174.033 174.900 -0.941 0.000 1.266 143 G CA -0.224 44.457 45.100 -0.698 0.000 0.847 143 G HN -0.036 nan 8.290 nan 0.000 0.583 144 D N 0.265 120.216 120.400 -0.748 0.000 2.380 144 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 144 D C -0.115 175.846 176.300 -0.564 0.000 1.154 144 D CA -0.445 53.255 54.000 -0.500 0.000 0.859 144 D CB 0.350 40.999 40.800 -0.251 0.000 1.045 144 D HN 0.303 nan 8.370 nan 0.000 0.495 145 Y N 2.025 122.228 120.300 -0.162 0.000 2.481 145 Y HA 0.216 4.766 4.550 -0.000 0.000 0.247 145 Y C 1.088 176.801 175.900 -0.312 0.000 1.151 145 Y CA -0.570 57.324 58.100 -0.344 0.000 1.238 145 Y CB -0.218 37.810 38.460 -0.720 0.000 1.179 145 Y HN 0.252 nan 8.280 nan 0.000 0.524 146 K N 1.032 121.431 120.400 -0.002 0.000 2.491 146 K HA 0.183 4.503 4.320 -0.000 0.000 0.279 146 K C 1.257 177.923 176.600 0.110 0.000 1.026 146 K CA 1.267 57.622 56.287 0.114 0.000 1.070 146 K CB -0.187 32.355 32.500 0.071 0.000 0.887 146 K HN 0.577 nan 8.250 nan 0.000 0.481 147 G N 3.244 112.142 108.800 0.165 0.000 2.162 147 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 147 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 147 G C -0.419 174.555 174.900 0.123 0.000 0.976 147 G CA 0.543 45.715 45.100 0.118 0.000 0.655 147 G HN 0.596 nan 8.290 nan 0.000 0.533 148 K N 0.097 120.598 120.400 0.168 0.000 2.207 148 K HA 0.624 4.944 4.320 -0.000 0.000 0.255 148 K C 0.780 177.488 176.600 0.180 0.000 0.941 148 K CA -0.100 56.273 56.287 0.144 0.000 0.825 148 K CB 1.865 34.441 32.500 0.126 0.000 1.119 148 K HN 1.366 nan 8.250 nan 0.000 0.430 149 G N 0.227 109.100 108.800 0.121 0.000 2.782 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G C -0.820 174.141 174.900 0.101 0.000 1.372 149 G CA -0.929 44.234 45.100 0.106 0.000 0.862 149 G HN 0.375 nan 8.290 nan 0.000 0.547 150 V N 1.019 121.002 119.914 0.115 0.000 2.406 150 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 150 V C 0.303 176.412 176.094 0.025 0.000 1.043 150 V CA 0.207 62.551 62.300 0.074 0.000 0.915 150 V CB 1.623 33.490 31.823 0.073 0.000 0.988 150 V HN 0.766 nan 8.190 nan 0.000 0.466 151 D N 4.124 124.517 120.400 -0.012 0.000 2.517 151 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 151 D C 1.203 177.484 176.300 -0.033 0.000 1.158 151 D CA 0.055 54.023 54.000 -0.052 0.000 0.992 151 D CB 0.877 41.645 40.800 -0.055 0.000 1.058 151 D HN 0.605 nan 8.370 nan 0.000 0.516 152 Q N 1.408 121.196 119.800 -0.019 0.000 2.096 152 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 152 Q C 1.721 177.682 176.000 -0.064 0.000 0.982 152 Q CA 0.899 56.681 55.803 -0.036 0.000 0.850 152 Q CB 0.117 28.839 28.738 -0.026 0.000 0.901 152 Q HN 0.415 nan 8.270 nan 0.000 0.422 153 L N 1.017 122.199 121.223 -0.069 0.000 1.989 153 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 153 L C 2.389 179.206 176.870 -0.089 0.000 1.071 153 L CA 2.047 56.827 54.840 -0.100 0.000 0.749 153 L CB -0.601 41.432 42.059 -0.042 0.000 0.890 153 L HN 0.145 nan 8.230 nan 0.000 0.431 154 Q N -0.569 119.198 119.800 -0.056 0.000 2.170 154 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 154 Q C 2.333 178.299 176.000 -0.057 0.000 0.976 154 Q CA 1.579 57.352 55.803 -0.050 0.000 0.858 154 Q CB -0.317 28.404 28.738 -0.029 0.000 0.907 154 Q HN 0.363 nan 8.270 nan 0.000 0.433 155 R N -0.665 119.803 120.500 -0.053 0.000 2.096 155 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 155 R C 1.915 178.176 176.300 -0.064 0.000 1.127 155 R CA 1.456 57.527 56.100 -0.048 0.000 0.968 155 R CB -0.854 29.423 30.300 -0.039 0.000 0.861 155 R HN 0.240 nan 8.270 nan 0.000 0.440 156 V N 0.836 120.697 119.914 -0.088 0.000 2.343 156 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 156 V C 2.277 178.273 176.094 -0.163 0.000 1.051 156 V CA 1.636 63.860 62.300 -0.127 0.000 1.036 156 V CB -0.438 31.261 31.823 -0.207 0.000 0.654 156 V HN 0.235 nan 8.190 nan 0.000 0.451 157 I N 0.303 120.779 120.570 -0.156 0.000 2.142 157 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 157 I C 2.334 178.395 176.117 -0.092 0.000 1.078 157 I CA 1.786 63.006 61.300 -0.134 0.000 1.343 157 I CB -1.399 36.542 38.000 -0.099 0.000 1.046 157 I HN 0.341 nan 8.210 nan 0.000 0.405 158 D N 0.570 120.927 120.400 -0.071 0.000 2.123 158 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 158 D C 2.189 178.458 176.300 -0.052 0.000 0.992 158 D CA 1.595 55.564 54.000 -0.052 0.000 0.833 158 D CB -0.315 40.461 40.800 -0.041 0.000 0.954 158 D HN 0.291 nan 8.370 nan 0.000 0.455 159 T N 0.790 115.311 114.554 -0.056 0.000 2.777 159 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 159 T C 2.218 176.883 174.700 -0.057 0.000 1.040 159 T CA 0.394 62.465 62.100 -0.049 0.000 1.141 159 T CB -0.112 68.732 68.868 -0.040 0.000 0.868 159 T HN 0.158 nan 8.240 nan 0.000 0.444 160 I N 0.679 121.205 120.570 -0.074 0.000 2.286 160 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 160 I C 2.431 178.510 176.117 -0.064 0.000 1.115 160 I CA 1.350 62.605 61.300 -0.076 0.000 1.392 160 I CB -0.212 37.727 38.000 -0.103 0.000 1.065 160 I HN 0.211 nan 8.210 nan 0.000 0.418 161 K N 0.285 120.649 120.400 -0.059 0.000 2.137 161 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 161 K C 1.515 178.090 176.600 -0.041 0.000 1.052 161 K CA 0.954 57.213 56.287 -0.047 0.000 0.961 161 K CB 0.035 32.508 32.500 -0.045 0.000 0.741 161 K HN 0.293 nan 8.250 nan 0.000 0.452 162 N N 0.110 118.786 118.700 -0.041 0.000 2.294 162 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 162 N C -0.143 175.345 175.510 -0.036 0.000 1.107 162 N CA 0.445 53.474 53.050 -0.035 0.000 0.884 162 N CB 0.627 39.096 38.487 -0.030 0.000 1.030 162 N HN 0.038 nan 8.380 nan 0.000 0.482 163 N N 0.545 119.219 118.700 -0.042 0.000 2.679 163 N HA 0.151 4.891 4.740 -0.000 0.000 0.240 163 N C -2.183 173.291 175.510 -0.059 0.000 1.537 163 N CA -1.148 51.875 53.050 -0.044 0.000 0.793 163 N CB 0.971 39.437 38.487 -0.035 0.000 1.391 163 N HN -0.161 nan 8.380 nan 0.000 0.524 164 P HA -0.166 nan 4.420 nan 0.000 0.217 164 P C 0.917 178.125 177.300 -0.154 0.000 1.148 164 P CA 1.467 64.503 63.100 -0.107 0.000 0.828 164 P CB -0.038 31.598 31.700 -0.106 0.000 0.783 165 T N -4.187 110.289 114.554 -0.130 0.000 3.160 165 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 165 T C 0.770 175.417 174.700 -0.089 0.000 1.147 165 T CA -0.308 61.707 62.100 -0.142 0.000 1.064 165 T CB -0.800 68.013 68.868 -0.092 0.000 0.949 165 T HN 0.095 nan 8.240 nan 0.000 0.526 166 D N 1.526 121.886 120.400 -0.066 0.000 2.449 166 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 166 D C 0.481 176.775 176.300 -0.010 0.000 1.149 166 D CA 0.046 54.029 54.000 -0.030 0.000 0.878 166 D CB 0.680 41.466 40.800 -0.024 0.000 1.198 166 D HN 0.311 nan 8.370 nan 0.000 0.446 167 R N 2.321 122.830 120.500 0.016 0.000 2.507 167 R HA 0.142 4.482 4.340 -0.000 0.000 0.298 167 R C 0.310 176.640 176.300 0.050 0.000 0.999 167 R CA -0.150 55.980 56.100 0.050 0.000 1.082 167 R CB 0.535 30.868 30.300 0.054 0.000 1.246 167 R HN 0.148 nan 8.270 nan 0.000 0.553 168 R N 0.285 120.807 120.500 0.036 0.000 2.662 168 R HA 0.272 4.612 4.340 -0.000 0.000 0.396 168 R C -0.196 176.134 176.300 0.049 0.000 1.096 168 R CA -0.055 56.062 56.100 0.028 0.000 1.081 168 R CB 0.412 30.712 30.300 0.001 0.000 1.382 168 R HN 0.071 nan 8.270 nan 0.000 0.580 169 I N 2.236 122.859 120.570 0.090 0.000 2.366 169 I HA 0.084 4.254 4.170 -0.000 0.000 0.302 169 I C -0.267 175.979 176.117 0.216 0.000 1.194 169 I CA 0.336 61.717 61.300 0.136 0.000 1.667 169 I CB -0.224 37.878 38.000 0.170 0.000 1.501 169 I HN -0.022 nan 8.210 nan 0.000 0.776 170 I N 5.424 126.083 120.570 0.148 0.000 2.530 170 I HA 0.390 4.560 4.170 -0.000 0.000 0.297 170 I C -0.420 175.780 176.117 0.139 0.000 1.011 170 I CA -0.941 60.462 61.300 0.171 0.000 1.107 170 I CB 2.033 40.083 38.000 0.084 0.000 1.285 170 I HN 0.225 nan 8.210 nan 0.000 0.436 171 L N 5.196 126.527 121.223 0.179 0.000 2.377 171 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 171 L C -0.523 176.433 176.870 0.143 0.000 0.991 171 L CA 0.220 55.077 54.840 0.028 0.000 0.851 171 L CB 1.351 43.351 42.059 -0.098 0.000 1.218 171 L HN 0.634 nan 8.230 nan 0.000 0.420 172 S N 2.989 118.805 115.700 0.194 0.000 2.526 172 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 172 S C 0.414 175.348 174.600 0.557 0.000 1.092 172 S CA 0.116 58.562 58.200 0.409 0.000 0.980 172 S CB 1.877 65.262 63.200 0.309 0.000 1.048 172 S HN 0.819 nan 8.310 nan 0.000 0.483 173 A N 3.671 126.889 122.820 0.663 0.000 2.382 173 A HA 0.282 4.602 4.320 -0.000 0.000 0.228 173 A C 0.360 178.197 177.584 0.422 0.000 1.217 173 A CA -0.488 51.883 52.037 0.557 0.000 0.923 173 A CB -0.008 19.273 19.000 0.467 0.000 0.979 173 A HN 0.826 nan 8.150 nan 0.000 0.515 174 W N 1.995 123.480 121.300 0.308 0.000 2.368 174 W HA 0.287 4.947 4.660 -0.000 0.000 0.316 174 W C -0.835 175.857 176.519 0.287 0.000 1.375 174 W CA 0.161 57.643 57.345 0.229 0.000 1.261 174 W CB 0.441 30.030 29.460 0.215 0.000 1.298 174 W HN 0.258 nan 8.180 nan 0.000 0.539 175 N N 7.733 126.228 118.700 -0.341 0.000 2.607 175 N HA 0.193 4.933 4.740 -0.000 0.000 0.271 175 N C -2.128 173.112 175.510 -0.451 0.000 1.142 175 N CA -1.603 51.303 53.050 -0.239 0.000 0.810 175 N CB 1.700 39.964 38.487 -0.372 0.000 1.306 175 N HN 0.039 nan 8.380 nan 0.000 0.536 176 P HA -0.165 nan 4.420 nan 0.000 0.217 176 P C 1.200 178.390 177.300 -0.183 0.000 1.148 176 P CA 1.272 64.226 63.100 -0.244 0.000 0.828 176 P CB 0.530 32.225 31.700 -0.009 0.000 0.783 177 K N -0.471 119.841 120.400 -0.147 0.000 2.103 177 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 177 K C 1.058 177.556 176.600 -0.169 0.000 1.052 177 K CA 1.455 57.668 56.287 -0.123 0.000 0.945 177 K CB -0.241 32.206 32.500 -0.089 0.000 0.722 177 K HN -0.022 nan 8.250 nan 0.000 0.443 178 D N 0.835 121.089 120.400 -0.243 0.000 2.348 178 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 178 D C 1.790 177.914 176.300 -0.293 0.000 0.998 178 D CA 0.214 54.051 54.000 -0.271 0.000 0.873 178 D CB 0.112 40.713 40.800 -0.332 0.000 0.925 178 D HN 0.179 nan 8.370 nan 0.000 0.524 179 L N 1.568 122.597 121.223 -0.323 0.000 2.010 179 L HA -0.197 4.143 4.340 -0.000 0.000 0.219 179 L C -0.373 176.372 176.870 -0.207 0.000 1.077 179 L CA 1.687 56.335 54.840 -0.319 0.000 0.773 179 L CB -2.005 39.848 42.059 -0.344 0.000 0.892 179 L HN 0.151 nan 8.230 nan 0.000 0.436 180 P HA -0.167 nan 4.420 nan 0.000 0.223 180 P C 1.608 178.848 177.300 -0.099 0.000 1.144 180 P CA 1.460 64.500 63.100 -0.100 0.000 0.783 180 P CB 0.022 31.678 31.700 -0.073 0.000 0.771 181 L N -2.193 118.942 121.223 -0.146 0.000 2.558 181 L HA 0.158 4.498 4.340 -0.000 0.000 0.225 181 L C 1.530 178.272 176.870 -0.212 0.000 1.128 181 L CA 0.085 54.834 54.840 -0.151 0.000 0.868 181 L CB -0.409 41.531 42.059 -0.198 0.000 1.006 181 L HN -0.036 nan 8.230 nan 0.000 0.454 182 M N -0.525 118.943 119.600 -0.219 0.000 2.233 182 M HA 0.241 4.721 4.480 -0.000 0.000 0.355 182 M C 1.333 177.586 176.300 -0.079 0.000 1.191 182 M CA -0.222 54.948 55.300 -0.217 0.000 1.101 182 M CB 1.772 34.214 32.600 -0.264 0.000 1.592 182 M HN 0.007 nan 8.290 nan 0.000 0.461 183 A N 3.506 126.315 122.820 -0.018 0.000 1.972 183 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 183 A C 0.454 178.212 177.584 0.290 0.000 1.169 183 A CA 1.374 53.519 52.037 0.180 0.000 0.635 183 A CB 0.083 19.225 19.000 0.237 0.000 0.810 183 A HN 0.622 nan 8.150 nan 0.000 0.446 184 L N -1.386 119.928 121.223 0.151 0.000 2.526 184 L HA 0.508 4.848 4.340 -0.000 0.000 0.263 184 L C -2.952 173.951 176.870 0.055 0.000 0.943 184 L CA -1.796 53.160 54.840 0.194 0.000 0.859 184 L CB 2.050 44.309 42.059 0.333 0.000 1.313 184 L HN -0.159 nan 8.230 nan 0.000 0.406 185 P HA 0.306 nan 4.420 nan 0.000 0.271 185 P C -2.580 174.782 177.300 0.103 0.000 1.218 185 P CA -1.007 62.106 63.100 0.021 0.000 0.780 185 P CB -0.046 31.738 31.700 0.140 0.000 0.901 186 P HA -0.020 nan 4.420 nan 0.000 0.262 186 P C 0.210 177.744 177.300 0.391 0.000 1.182 186 P CA 0.340 63.463 63.100 0.038 0.000 0.761 186 P CB 0.175 31.938 31.700 0.106 0.000 0.795 187 C N 1.581 121.151 119.300 0.450 0.000 2.602 187 C HA -0.019 4.441 4.460 -0.000 0.000 0.282 187 C C 1.151 176.362 174.990 0.369 0.000 1.313 187 C CA 0.451 59.712 59.018 0.405 0.000 1.699 187 C CB -1.733 26.278 27.740 0.452 0.000 2.124 187 C HN 0.683 nan 8.230 nan 0.000 0.509 188 H N 1.102 120.433 119.070 0.436 0.000 3.008 188 H HA 0.406 4.962 4.556 -0.000 0.000 0.268 188 H C 0.986 176.594 175.328 0.467 0.000 1.323 188 H CA -0.291 55.940 56.048 0.305 0.000 1.401 188 H CB -0.239 29.706 29.762 0.305 0.000 1.556 188 H HN 0.479 nan 8.280 nan 0.000 0.502 189 M N 1.637 121.483 119.600 0.410 0.000 2.476 189 M HA 0.160 4.640 4.480 -0.000 0.000 0.262 189 M C -0.524 176.156 176.300 0.634 0.000 1.079 189 M CA 0.583 56.200 55.300 0.529 0.000 1.104 189 M CB -0.222 32.637 32.600 0.432 0.000 1.409 189 M HN 0.551 nan 8.290 nan 0.000 0.467 190 F N -0.279 119.868 119.950 0.328 0.000 2.890 190 F HA 0.523 5.050 4.527 -0.000 0.000 0.326 190 F C -1.957 173.914 175.800 0.118 0.000 1.143 190 F CA -1.882 56.264 58.000 0.244 0.000 0.906 190 F CB 0.423 39.523 39.000 0.168 0.000 1.303 190 F HN 0.216 nan 8.300 nan 0.000 0.447 191 C N 1.289 120.514 119.300 -0.125 0.000 3.173 191 C HA 0.861 5.321 4.460 -0.000 0.000 0.310 191 C C -1.423 173.531 174.990 -0.059 0.000 1.306 191 C CA -0.480 58.317 59.018 -0.369 0.000 1.426 191 C CB 1.435 28.984 27.740 -0.318 0.000 1.800 191 C HN 1.311 nan 8.230 nan 0.000 0.470 192 Q N 0.974 120.673 119.800 -0.169 0.000 2.337 192 Q HA 0.726 5.066 4.340 -0.000 0.000 0.270 192 Q C -1.878 174.010 176.000 -0.187 0.000 1.043 192 Q CA -0.360 55.440 55.803 -0.005 0.000 0.794 192 Q CB 1.429 30.270 28.738 0.172 0.000 1.281 192 Q HN 0.713 nan 8.270 nan 0.000 0.446 193 F N 2.705 122.743 119.950 0.146 0.000 2.425 193 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 193 F C -0.503 175.421 175.800 0.208 0.000 1.085 193 F CA -0.663 57.430 58.000 0.155 0.000 1.028 193 F CB 1.249 40.303 39.000 0.090 0.000 1.177 193 F HN 0.514 nan 8.300 nan 0.000 0.487 194 F N 2.019 122.107 119.950 0.230 0.000 2.569 194 F HA 0.739 5.266 4.527 -0.000 0.000 0.312 194 F C -1.637 174.244 175.800 0.135 0.000 1.109 194 F CA -0.980 57.108 58.000 0.145 0.000 0.919 194 F CB 1.449 40.510 39.000 0.101 0.000 1.211 194 F HN 0.126 nan 8.300 nan 0.000 0.446 195 V N 4.371 124.010 119.914 -0.458 0.000 2.409 195 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 195 V C -0.451 175.413 176.094 -0.383 0.000 1.020 195 V CA -0.723 61.428 62.300 -0.248 0.000 0.848 195 V CB 1.408 33.125 31.823 -0.176 0.000 0.990 195 V HN 0.811 nan 8.190 nan 0.000 0.430 196 S N 5.838 121.512 115.700 -0.044 0.000 2.475 196 S HA 0.589 5.059 4.470 -0.000 0.000 0.281 196 S C -0.020 174.564 174.600 -0.028 0.000 1.198 196 S CA -0.487 57.733 58.200 0.033 0.000 1.063 196 S CB 0.667 63.943 63.200 0.126 0.000 0.972 196 S HN 0.506 nan 8.310 nan 0.000 0.486 197 L N 3.765 124.966 121.223 -0.037 0.000 2.452 197 L HA 0.277 4.617 4.340 -0.000 0.000 0.267 197 L C -2.056 174.805 176.870 -0.015 0.000 1.188 197 L CA -1.911 52.910 54.840 -0.033 0.000 0.821 197 L CB -0.327 41.712 42.059 -0.032 0.000 1.102 197 L HN 0.334 nan 8.230 nan 0.000 0.470 198 P HA 0.114 nan 4.420 nan 0.000 0.264 198 P C -2.187 175.111 177.300 -0.004 0.000 1.193 198 P CA -0.593 62.502 63.100 -0.008 0.000 0.763 198 P CB -0.104 31.592 31.700 -0.007 0.000 0.810 204 G N 0.789 109.590 108.800 0.002 0.000 2.683 204 G HA2 0.116 4.076 3.960 -0.000 0.000 0.213 204 G HA3 0.116 4.076 3.960 -0.000 0.000 0.213 204 G C 0.601 175.505 174.900 0.006 0.000 1.142 204 G CA 0.421 45.523 45.100 0.003 0.000 0.793 204 G HN 0.372 nan 8.290 nan 0.000 0.534 205 S N 0.365 116.069 115.700 0.007 0.000 2.576 205 S HA 0.236 4.706 4.470 -0.000 0.000 0.272 205 S C 0.315 174.920 174.600 0.009 0.000 1.352 205 S CA -0.058 58.148 58.200 0.010 0.000 1.021 205 S CB 0.949 64.154 63.200 0.009 0.000 0.887 205 S HN 0.291 nan 8.310 nan 0.000 0.542 206 K N 1.865 122.275 120.400 0.016 0.000 2.218 206 K HA 0.294 4.614 4.320 -0.000 0.000 0.276 206 K C -2.509 174.098 176.600 0.012 0.000 1.022 206 K CA -1.550 54.747 56.287 0.016 0.000 0.946 206 K CB 0.108 32.626 32.500 0.031 0.000 1.000 206 K HN 0.306 nan 8.250 nan 0.000 0.468 207 P HA 0.011 nan 4.420 nan 0.000 0.269 207 P C -0.980 176.330 177.300 0.016 0.000 1.215 207 P CA -0.017 63.082 63.100 -0.002 0.000 0.780 207 P CB 0.522 32.212 31.700 -0.016 0.000 0.898 208 K N 1.757 122.164 120.400 0.013 0.000 2.201 208 K HA 0.416 4.736 4.320 -0.000 0.000 0.278 208 K C -0.588 176.084 176.600 0.120 0.000 1.027 208 K CA -0.778 55.536 56.287 0.045 0.000 0.909 208 K CB 0.769 33.222 32.500 -0.078 0.000 1.062 208 K HN 0.282 nan 8.250 nan 0.000 0.465 209 L N 1.841 123.165 121.223 0.168 0.000 2.296 209 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 209 L C -0.852 176.195 176.870 0.294 0.000 1.023 209 L CA 0.273 55.242 54.840 0.215 0.000 0.812 209 L CB 1.654 43.810 42.059 0.163 0.000 1.223 209 L HN 0.502 nan 8.230 nan 0.000 0.421 210 S N 3.194 119.107 115.700 0.355 0.000 2.600 210 S HA 0.716 5.186 4.470 -0.000 0.000 0.300 210 S C -1.467 173.302 174.600 0.281 0.000 1.087 210 S CA -0.609 57.780 58.200 0.314 0.000 0.965 210 S CB 1.708 65.091 63.200 0.305 0.000 1.089 210 S HN 0.828 nan 8.310 nan 0.000 0.496 211 C N 3.065 122.475 119.300 0.183 0.000 2.608 211 C HA 0.740 5.200 4.460 -0.000 0.000 0.325 211 C C -1.201 173.797 174.990 0.012 0.000 1.147 211 C CA -0.631 58.382 59.018 -0.008 0.000 1.359 211 C CB -0.289 27.444 27.740 -0.011 0.000 1.912 211 C HN 0.948 nan 8.230 nan 0.000 0.466 212 L N 7.708 128.841 121.223 -0.150 0.000 2.333 212 L HA 0.716 5.056 4.340 -0.000 0.000 0.280 212 L C -0.655 176.031 176.870 -0.306 0.000 1.004 212 L CA -0.319 54.401 54.840 -0.202 0.000 0.820 212 L CB 1.391 43.361 42.059 -0.149 0.000 1.247 212 L HN 0.797 nan 8.230 nan 0.000 0.416 213 M N 5.061 124.456 119.600 -0.341 0.000 2.383 213 M HA 0.315 4.795 4.480 -0.000 0.000 0.325 213 M C -2.110 173.923 176.300 -0.444 0.000 1.092 213 M CA -0.500 54.496 55.300 -0.506 0.000 0.961 213 M CB 1.871 34.101 32.600 -0.616 0.000 1.672 213 M HN 0.674 nan 8.290 nan 0.000 0.438 214 Y N 3.345 123.234 120.300 -0.686 0.000 2.335 214 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 214 Y C -0.895 174.879 175.900 -0.209 0.000 0.977 214 Y CA -0.246 57.606 58.100 -0.413 0.000 1.114 214 Y CB 1.182 39.434 38.460 -0.346 0.000 1.182 214 Y HN 0.706 nan 8.280 nan 0.000 0.463 215 Q N 6.610 126.009 119.800 -0.668 0.000 2.348 215 Q HA 0.274 4.614 4.340 -0.000 0.000 0.265 215 Q C 0.783 176.498 176.000 -0.474 0.000 0.998 215 Q CA -0.698 54.908 55.803 -0.328 0.000 0.831 215 Q CB 1.060 29.702 28.738 -0.160 0.000 1.251 215 Q HN 0.987 nan 8.270 nan 0.000 0.456 216 R N 1.354 121.778 120.500 -0.126 0.000 2.092 216 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 216 R C 0.411 176.757 176.300 0.077 0.000 1.119 216 R CA 0.833 56.948 56.100 0.025 0.000 0.970 216 R CB 0.164 30.528 30.300 0.107 0.000 0.864 216 R HN 0.279 nan 8.270 nan 0.000 0.440 217 S N -0.346 115.428 115.700 0.123 0.000 2.594 217 S HA 0.496 4.966 4.470 -0.000 0.000 0.296 217 S C -1.425 173.281 174.600 0.177 0.000 1.124 217 S CA -0.889 57.448 58.200 0.230 0.000 1.011 217 S CB 1.597 64.975 63.200 0.298 0.000 1.016 217 S HN 0.371 nan 8.310 nan 0.000 0.485 218 C N 3.844 123.176 119.300 0.053 0.000 2.383 218 C HA 0.485 4.945 4.460 -0.000 0.000 0.330 218 C C -0.403 174.295 174.990 -0.487 0.000 1.168 218 C CA -1.205 57.737 59.018 -0.126 0.000 1.374 218 C CB 0.458 28.122 27.740 -0.127 0.000 2.014 218 C HN 0.876 nan 8.230 nan 0.000 0.439 219 D N 2.395 122.695 120.400 -0.167 0.000 2.422 219 D HA 0.202 4.842 4.640 -0.000 0.000 0.227 219 D C 0.831 177.178 176.300 0.079 0.000 1.190 219 D CA -0.243 53.740 54.000 -0.027 0.000 0.905 219 D CB 0.582 41.564 40.800 0.303 0.000 1.034 219 D HN 0.452 nan 8.370 nan 0.000 0.507 220 L N 3.277 124.516 121.223 0.027 0.000 2.079 220 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 220 L C 2.495 179.536 176.870 0.285 0.000 1.081 220 L CA 1.826 56.758 54.840 0.153 0.000 0.752 220 L CB -0.274 41.792 42.059 0.012 0.000 0.896 220 L HN 0.558 nan 8.230 nan 0.000 0.433 221 G N -0.858 108.105 108.800 0.271 0.000 2.414 221 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 221 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 221 G C 1.544 176.529 174.900 0.142 0.000 1.188 221 G CA 0.875 46.098 45.100 0.205 0.000 0.783 221 G HN 0.294 nan 8.290 nan 0.000 0.537 222 L N -0.282 121.023 121.223 0.137 0.000 2.349 222 L HA 0.263 4.603 4.340 -0.000 0.000 0.200 222 L C 3.067 179.972 176.870 0.058 0.000 1.064 222 L CA 0.676 55.548 54.840 0.053 0.000 0.821 222 L CB -0.368 41.678 42.059 -0.022 0.000 1.027 222 L HN 0.309 nan 8.230 nan 0.000 0.476 223 G N 0.045 108.901 108.800 0.094 0.000 2.424 223 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 223 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 223 G C 1.552 176.572 174.900 0.200 0.000 1.202 223 G CA 0.833 45.994 45.100 0.101 0.000 0.793 223 G HN 0.077 nan 8.290 nan 0.000 0.534 224 V N 2.329 122.379 119.914 0.227 0.000 2.317 224 V HA -0.175 3.945 4.120 -0.000 0.000 0.251 224 V C 0.358 176.591 176.094 0.233 0.000 1.065 224 V CA 2.460 64.922 62.300 0.270 0.000 1.049 224 V CB -1.278 30.776 31.823 0.386 0.000 0.651 224 V HN 0.308 nan 8.190 nan 0.000 0.450 225 P HA -0.130 nan 4.420 nan 0.000 0.216 225 P C 1.591 178.937 177.300 0.076 0.000 1.150 225 P CA 1.498 64.623 63.100 0.042 0.000 0.837 225 P CB -0.099 31.643 31.700 0.070 0.000 0.786 226 F N -0.246 119.686 119.950 -0.030 0.000 2.128 226 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 226 F C 2.039 177.816 175.800 -0.038 0.000 1.100 226 F CA 1.480 59.448 58.000 -0.054 0.000 1.260 226 F CB -1.497 37.483 39.000 -0.034 0.000 1.009 226 F HN -0.103 nan 8.300 nan 0.000 0.476 227 N N 0.416 119.255 118.700 0.232 0.000 2.061 227 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 227 N C 1.916 177.523 175.510 0.162 0.000 1.030 227 N CA 1.680 54.847 53.050 0.196 0.000 0.856 227 N CB -0.304 38.315 38.487 0.221 0.000 1.023 227 N HN 0.177 nan 8.380 nan 0.000 0.424 228 I N 0.814 121.459 120.570 0.125 0.000 2.142 228 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 228 I C 2.441 178.416 176.117 -0.237 0.000 1.078 228 I CA 1.102 62.438 61.300 0.060 0.000 1.343 228 I CB -0.429 37.535 38.000 -0.059 0.000 1.046 228 I HN 0.198 nan 8.210 nan 0.000 0.405 229 A N -0.360 122.300 122.820 -0.266 0.000 1.930 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 229 A C 2.477 179.885 177.584 -0.293 0.000 1.175 229 A CA 2.077 53.909 52.037 -0.342 0.000 0.627 229 A CB -0.760 18.001 19.000 -0.399 0.000 0.815 229 A HN 0.403 nan 8.150 nan 0.000 0.443 230 S N -1.492 114.071 115.700 -0.228 0.000 2.351 230 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 230 S C 1.898 176.327 174.600 -0.286 0.000 1.035 230 S CA 1.769 59.840 58.200 -0.216 0.000 1.031 230 S CB -0.550 62.570 63.200 -0.134 0.000 0.928 230 S HN 0.610 nan 8.310 nan 0.000 0.433 231 Y N 1.501 121.606 120.300 -0.324 0.000 2.352 231 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 231 Y C 2.561 178.116 175.900 -0.575 0.000 1.136 231 Y CA 0.749 58.584 58.100 -0.441 0.000 1.227 231 Y CB -0.523 37.565 38.460 -0.620 0.000 0.991 231 Y HN 0.389 nan 8.280 nan 0.000 0.545 232 A N -0.115 122.377 122.820 -0.546 0.000 1.898 232 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 232 A C 2.172 179.744 177.584 -0.020 0.000 1.181 232 A CA 1.335 53.168 52.037 -0.339 0.000 0.620 232 A CB -0.937 17.887 19.000 -0.293 0.000 0.819 232 A HN 0.453 nan 8.150 nan 0.000 0.442 233 L N -1.020 120.189 121.223 -0.023 0.000 2.056 233 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 233 L C 2.535 179.503 176.870 0.163 0.000 1.078 233 L CA 1.038 55.959 54.840 0.135 0.000 0.749 233 L CB -0.507 41.576 42.059 0.040 0.000 0.901 233 L HN 0.455 nan 8.230 nan 0.000 0.433 234 L N -0.407 120.833 121.223 0.028 0.000 2.042 234 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 234 L C 2.425 179.353 176.870 0.096 0.000 1.076 234 L CA 2.101 56.962 54.840 0.035 0.000 0.749 234 L CB -0.797 41.246 42.059 -0.025 0.000 0.893 234 L HN 0.154 nan 8.230 nan 0.000 0.432 235 T N -1.409 113.222 114.554 0.129 0.000 2.746 235 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 235 T C 1.785 176.533 174.700 0.080 0.000 1.039 235 T CA 1.455 63.650 62.100 0.159 0.000 1.142 235 T CB -0.440 68.496 68.868 0.113 0.000 0.866 235 T HN 0.464 nan 8.240 nan 0.000 0.444 236 H N 0.704 119.862 119.070 0.147 0.000 2.353 236 H HA 0.075 4.631 4.556 -0.000 0.000 0.300 236 H C 2.390 177.916 175.328 0.330 0.000 1.090 236 H CA 1.283 57.472 56.048 0.234 0.000 1.327 236 H CB -0.306 29.572 29.762 0.193 0.000 1.383 236 H HN 0.369 nan 8.280 nan 0.000 0.508 237 M N -0.008 119.777 119.600 0.308 0.000 2.065 237 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 237 M C 2.549 178.822 176.300 -0.044 0.000 1.069 237 M CA 1.560 56.802 55.300 -0.096 0.000 1.110 237 M CB -0.298 31.982 32.600 -0.534 0.000 1.328 237 M HN 0.116 nan 8.290 nan 0.000 0.405 238 I N 0.080 120.620 120.570 -0.051 0.000 2.286 238 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 238 I C 2.691 178.792 176.117 -0.028 0.000 1.115 238 I CA 1.131 62.376 61.300 -0.092 0.000 1.392 238 I CB -0.615 37.242 38.000 -0.239 0.000 1.065 238 I HN 0.286 nan 8.210 nan 0.000 0.418 239 A N 0.749 123.597 122.820 0.046 0.000 1.902 239 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 239 A C 2.257 179.892 177.584 0.084 0.000 1.181 239 A CA 1.570 53.653 52.037 0.077 0.000 0.623 239 A CB -0.750 18.328 19.000 0.129 0.000 0.818 239 A HN 0.387 nan 8.150 nan 0.000 0.443 240 L N -0.163 121.128 121.223 0.113 0.000 2.046 240 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 240 L C 2.016 178.871 176.870 -0.025 0.000 1.077 240 L CA 1.703 56.564 54.840 0.035 0.000 0.747 240 L CB -0.342 41.639 42.059 -0.131 0.000 0.896 240 L HN 0.343 nan 8.230 nan 0.000 0.432 241 I N -0.406 120.160 120.570 -0.005 0.000 2.546 241 I HA -0.137 4.033 4.170 -0.000 0.000 0.255 241 I C 1.997 178.093 176.117 -0.034 0.000 1.163 241 I CA 1.611 62.896 61.300 -0.025 0.000 1.457 241 I CB -1.944 36.063 38.000 0.011 0.000 1.092 241 I HN 0.515 nan 8.210 nan 0.000 0.434 242 T N -3.577 110.959 114.554 -0.030 0.000 3.105 242 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 242 T C 0.432 175.120 174.700 -0.019 0.000 1.047 242 T CA -0.216 61.862 62.100 -0.036 0.000 0.944 242 T CB 0.005 68.841 68.868 -0.055 0.000 1.016 242 T HN 0.131 nan 8.240 nan 0.000 0.544 243 D N 2.021 122.417 120.400 -0.006 0.000 2.772 243 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 243 D C 0.249 176.559 176.300 0.017 0.000 1.143 243 D CA 1.577 55.581 54.000 0.006 0.000 0.700 243 D CB -1.750 39.047 40.800 -0.006 0.000 1.076 243 D HN 0.810 nan 8.370 nan 0.000 0.430 244 T N -3.160 111.412 114.554 0.030 0.000 2.940 244 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 244 T C -0.130 174.614 174.700 0.072 0.000 1.045 244 T CA -0.982 61.142 62.100 0.040 0.000 1.018 244 T CB 2.980 71.867 68.868 0.031 0.000 1.151 244 T HN -0.037 nan 8.240 nan 0.000 0.529 245 E N 2.357 122.604 120.200 0.078 0.000 2.113 245 E HA 0.417 4.767 4.350 -0.000 0.000 0.273 245 E C -2.548 174.124 176.600 0.120 0.000 0.924 245 E CA -2.746 53.715 56.400 0.103 0.000 0.764 245 E CB 1.042 30.797 29.700 0.091 0.000 1.104 245 E HN 0.398 nan 8.360 nan 0.000 0.406 246 P HA -0.000 nan 4.420 nan 0.000 0.264 246 P C -0.645 176.741 177.300 0.144 0.000 1.193 246 P CA 0.423 63.552 63.100 0.050 0.000 0.763 246 P CB 1.218 32.803 31.700 -0.191 0.000 0.810 247 H N 2.216 121.322 119.070 0.060 0.000 2.247 247 H HA 0.344 4.899 4.556 -0.000 0.000 0.267 247 H C -0.136 175.249 175.328 0.096 0.000 0.952 247 H CA 0.563 56.661 56.048 0.083 0.000 1.250 247 H CB 0.906 30.729 29.762 0.103 0.000 1.441 247 H HN 0.496 nan 8.280 nan 0.000 0.553 248 E N -0.457 119.725 120.200 -0.030 0.000 2.366 248 E HA 0.306 4.656 4.350 -0.000 0.000 0.278 248 E C -1.854 174.834 176.600 0.146 0.000 0.923 248 E CA -1.010 55.352 56.400 -0.064 0.000 0.761 248 E CB 1.975 31.540 29.700 -0.226 0.000 1.231 248 E HN 0.117 nan 8.360 nan 0.000 0.443 249 F N 4.593 124.561 119.950 0.030 0.000 2.493 249 F HA 0.561 5.088 4.527 -0.000 0.000 0.329 249 F C -1.752 174.101 175.800 0.089 0.000 1.126 249 F CA -0.872 57.170 58.000 0.069 0.000 0.937 249 F CB 0.709 39.780 39.000 0.118 0.000 1.146 249 F HN 0.310 nan 8.300 nan 0.000 0.442 250 I N 6.778 126.964 120.570 -0.639 0.000 2.474 250 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 250 I C -1.322 174.254 176.117 -0.901 0.000 1.005 250 I CA -0.796 60.128 61.300 -0.627 0.000 1.113 250 I CB 1.747 39.560 38.000 -0.311 0.000 1.289 250 I HN 0.528 nan 8.210 nan 0.000 0.436 251 L N 5.985 126.807 121.223 -0.669 0.000 2.342 251 L HA 0.593 4.933 4.340 -0.000 0.000 0.276 251 L C -0.740 175.908 176.870 -0.369 0.000 0.997 251 L CA -0.479 54.062 54.840 -0.498 0.000 0.838 251 L CB 1.281 43.161 42.059 -0.298 0.000 1.224 251 L HN 0.633 nan 8.230 nan 0.000 0.416 252 Q N 4.866 124.469 119.800 -0.329 0.000 2.290 252 Q HA 0.645 4.985 4.340 -0.000 0.000 0.259 252 Q C -1.305 174.398 176.000 -0.494 0.000 0.941 252 Q CA 0.006 55.632 55.803 -0.296 0.000 0.912 252 Q CB 1.366 30.066 28.738 -0.063 0.000 1.244 252 Q HN 0.746 nan 8.270 nan 0.000 0.441 253 M N 2.492 121.799 119.600 -0.490 0.000 2.478 253 M HA 0.559 5.039 4.480 -0.000 0.000 0.327 253 M C 0.602 176.593 176.300 -0.515 0.000 1.187 253 M CA -0.502 54.478 55.300 -0.533 0.000 1.022 253 M CB 1.978 34.332 32.600 -0.409 0.000 1.629 253 M HN 0.860 nan 8.290 nan 0.000 0.461 254 G N -0.195 108.333 108.800 -0.452 0.000 2.543 254 G HA2 0.001 3.961 3.960 -0.000 0.000 0.221 254 G HA3 0.001 3.961 3.960 -0.000 0.000 0.221 254 G C -0.265 174.661 174.900 0.044 0.000 1.902 254 G CA -0.009 44.983 45.100 -0.180 0.000 0.838 254 G HN 0.677 nan 8.290 nan 0.000 0.650 255 D N 1.970 122.513 120.400 0.238 0.000 2.402 255 D HA 0.456 5.096 4.640 -0.000 0.000 0.235 255 D C -0.063 176.368 176.300 0.219 0.000 1.226 255 D CA -0.231 53.949 54.000 0.301 0.000 0.918 255 D CB 0.563 41.522 40.800 0.265 0.000 1.043 255 D HN 0.246 nan 8.370 nan 0.000 0.506 256 A N 5.623 128.504 122.820 0.101 0.000 2.269 256 A HA 0.443 4.763 4.320 -0.000 0.000 0.302 256 A C -0.142 177.461 177.584 0.032 0.000 1.266 256 A CA -0.500 51.521 52.037 -0.027 0.000 0.894 256 A CB 0.320 19.262 19.000 -0.096 0.000 1.147 256 A HN 0.729 nan 8.150 nan 0.000 0.537 257 H N -0.279 118.771 119.070 -0.033 0.000 2.946 257 H HA 0.744 5.300 4.556 -0.000 0.000 0.365 257 H C -1.878 173.415 175.328 -0.059 0.000 1.197 257 H CA -1.290 54.709 56.048 -0.081 0.000 1.131 257 H CB 1.366 31.020 29.762 -0.181 0.000 1.849 257 H HN 0.266 nan 8.280 nan 0.000 0.555 258 V N 2.403 122.338 119.914 0.034 0.000 2.443 258 V HA 0.139 4.259 4.120 -0.000 0.000 0.293 258 V C -0.769 175.342 176.094 0.029 0.000 1.021 258 V CA -0.737 61.607 62.300 0.072 0.000 0.848 258 V CB 0.692 32.557 31.823 0.071 0.000 0.998 258 V HN 0.605 nan 8.190 nan 0.000 0.424 259 Y N 4.372 124.682 120.300 0.017 0.000 2.578 259 Y HA 0.109 4.659 4.550 -0.000 0.000 0.339 259 Y C 1.932 177.775 175.900 -0.094 0.000 1.231 259 Y CA -0.009 58.007 58.100 -0.139 0.000 1.461 259 Y CB 0.614 38.773 38.460 -0.502 0.000 1.323 259 Y HN 0.528 nan 8.280 nan 0.000 0.590 260 R N 1.326 121.870 120.500 0.074 0.000 2.103 260 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 260 R C 1.030 177.377 176.300 0.079 0.000 1.142 260 R CA 1.757 57.893 56.100 0.060 0.000 0.960 260 R CB -0.825 29.503 30.300 0.046 0.000 0.858 260 R HN 0.808 nan 8.270 nan 0.000 0.439 261 D N -0.887 119.556 120.400 0.072 0.000 2.324 261 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 261 D C 0.959 177.415 176.300 0.259 0.000 1.095 261 D CA 0.503 54.570 54.000 0.112 0.000 0.871 261 D CB -0.441 40.406 40.800 0.079 0.000 0.906 261 D HN 0.475 nan 8.370 nan 0.000 0.522 262 H N -0.919 118.216 119.070 0.108 0.000 2.885 262 H HA 0.147 4.703 4.556 -0.000 0.000 0.260 262 H C 1.927 177.298 175.328 0.071 0.000 0.985 262 H CA -0.163 55.942 56.048 0.095 0.000 1.210 262 H CB 1.144 30.991 29.762 0.142 0.000 1.466 262 H HN -0.056 nan 8.280 nan 0.000 0.493 263 V N 1.553 121.577 119.914 0.183 0.000 2.231 263 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 263 V C 2.244 178.382 176.094 0.074 0.000 1.054 263 V CA 1.910 64.273 62.300 0.105 0.000 1.015 263 V CB -0.256 31.611 31.823 0.073 0.000 0.638 263 V HN 0.441 nan 8.190 nan 0.000 0.444 264 E N -0.542 119.699 120.200 0.067 0.000 2.051 264 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 264 E C 0.414 177.035 176.600 0.035 0.000 0.991 264 E CA 1.731 58.157 56.400 0.043 0.000 0.799 264 E CB -1.812 27.911 29.700 0.038 0.000 0.748 264 E HN 0.508 nan 8.360 nan 0.000 0.449 265 P HA -0.101 nan 4.420 nan 0.000 0.216 265 P C 1.613 178.923 177.300 0.017 0.000 1.150 265 P CA 0.974 64.088 63.100 0.022 0.000 0.837 265 P CB -0.061 31.646 31.700 0.012 0.000 0.786 266 L N -0.821 120.424 121.223 0.036 0.000 2.141 266 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 266 L C 2.233 179.112 176.870 0.015 0.000 1.094 266 L CA 1.395 56.256 54.840 0.035 0.000 0.763 266 L CB -0.664 41.426 42.059 0.052 0.000 0.908 266 L HN -0.031 nan 8.230 nan 0.000 0.437 267 K N -0.521 119.886 120.400 0.012 0.000 2.152 267 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 267 K C 2.037 178.623 176.600 -0.024 0.000 1.048 267 K CA 1.685 57.969 56.287 -0.003 0.000 0.933 267 K CB -0.226 32.275 32.500 0.001 0.000 0.721 267 K HN 0.272 nan 8.250 nan 0.000 0.447 268 T N 1.012 115.551 114.554 -0.026 0.000 2.821 268 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 268 T C 1.858 176.507 174.700 -0.085 0.000 1.046 268 T CA 1.161 63.229 62.100 -0.052 0.000 1.139 268 T CB -0.048 68.796 68.868 -0.040 0.000 0.871 268 T HN 0.320 nan 8.240 nan 0.000 0.454 269 Q N 0.372 120.141 119.800 -0.052 0.000 2.119 269 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 269 Q C 2.124 178.079 176.000 -0.074 0.000 0.972 269 Q CA 0.910 56.677 55.803 -0.060 0.000 0.847 269 Q CB -0.270 28.483 28.738 0.025 0.000 0.903 269 Q HN 0.480 nan 8.270 nan 0.000 0.433 270 L N 0.553 121.752 121.223 -0.040 0.000 2.353 270 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 270 L C 1.717 178.553 176.870 -0.057 0.000 1.133 270 L CA 1.024 55.849 54.840 -0.026 0.000 0.798 270 L CB -0.237 41.816 42.059 -0.010 0.000 0.922 270 L HN 0.279 nan 8.230 nan 0.000 0.445 271 E N -0.171 119.963 120.200 -0.110 0.000 2.435 271 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 271 E C 0.433 176.889 176.600 -0.241 0.000 1.029 271 E CA 0.037 56.352 56.400 -0.141 0.000 0.865 271 E CB 0.246 29.858 29.700 -0.147 0.000 0.833 271 E HN 0.450 nan 8.360 nan 0.000 0.510 272 R N 1.520 121.811 120.500 -0.348 0.000 2.410 272 R HA 0.209 4.549 4.340 -0.000 0.000 0.288 272 R C -0.012 176.103 176.300 -0.307 0.000 1.051 272 R CA -0.226 55.511 56.100 -0.606 0.000 1.021 272 R CB 1.000 30.694 30.300 -1.010 0.000 1.032 272 R HN 0.026 nan 8.270 nan 0.000 0.481 273 E N 3.935 124.033 120.200 -0.171 0.000 2.200 273 E HA 0.218 4.568 4.350 -0.000 0.000 0.283 273 E C -2.234 174.408 176.600 0.069 0.000 1.015 273 E CA -2.233 54.178 56.400 0.018 0.000 0.819 273 E CB 1.006 30.784 29.700 0.130 0.000 1.081 273 E HN 0.212 nan 8.360 nan 0.000 0.397 274 P HA 0.059 nan 4.420 nan 0.000 0.267 274 P C -1.056 176.083 177.300 -0.268 0.000 1.200 274 P CA -0.074 62.765 63.100 -0.435 0.000 0.772 274 P CB 0.605 31.548 31.700 -1.261 0.000 0.855 275 R N 1.406 121.816 120.500 -0.150 0.000 2.643 275 R HA 0.343 4.683 4.340 -0.000 0.000 0.272 275 R C -0.250 176.080 176.300 0.050 0.000 0.995 275 R CA -0.630 55.440 56.100 -0.050 0.000 1.032 275 R CB 0.194 30.441 30.300 -0.087 0.000 1.126 275 R HN 0.394 nan 8.270 nan 0.000 0.505 276 D N 1.556 122.000 120.400 0.072 0.000 2.488 276 D HA -0.046 4.594 4.640 -0.000 0.000 0.238 276 D C 0.013 176.382 176.300 0.116 0.000 1.138 276 D CA 0.638 54.674 54.000 0.060 0.000 0.873 276 D CB 0.262 41.081 40.800 0.032 0.000 1.183 276 D HN 0.117 nan 8.370 nan 0.000 0.458 277 F N 2.725 122.747 119.950 0.119 0.000 2.545 277 F HA 0.115 4.642 4.527 -0.000 0.000 0.348 277 F C -1.062 174.765 175.800 0.044 0.000 1.163 277 F CA -1.583 56.466 58.000 0.081 0.000 1.331 277 F CB -0.495 38.517 39.000 0.020 0.000 1.138 277 F HN 0.174 nan 8.300 nan 0.000 0.602 278 P HA 0.225 nan 4.420 nan 0.000 0.279 278 P C -1.282 176.024 177.300 0.010 0.000 1.282 278 P CA -0.543 62.620 63.100 0.106 0.000 0.788 278 P CB 1.206 32.949 31.700 0.072 0.000 1.139 279 K N -0.220 120.153 120.400 -0.044 0.000 2.267 279 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 279 K C -0.736 175.740 176.600 -0.207 0.000 0.954 279 K CA -0.990 55.233 56.287 -0.106 0.000 0.824 279 K CB 1.533 33.993 32.500 -0.066 0.000 1.167 279 K HN 0.264 nan 8.250 nan 0.000 0.431 280 L N 2.121 123.141 121.223 -0.338 0.000 2.309 280 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 280 L C -1.189 175.353 176.870 -0.546 0.000 1.036 280 L CA 0.018 54.552 54.840 -0.510 0.000 0.806 280 L CB 0.790 42.368 42.059 -0.802 0.000 1.220 280 L HN 0.398 nan 8.230 nan 0.000 0.429 281 K N 3.878 123.953 120.400 -0.541 0.000 2.477 281 K HA 0.382 4.702 4.320 -0.000 0.000 0.255 281 K C -1.717 174.579 176.600 -0.506 0.000 0.952 281 K CA -0.252 55.764 56.287 -0.450 0.000 0.826 281 K CB 1.595 33.977 32.500 -0.198 0.000 1.331 281 K HN 0.617 nan 8.250 nan 0.000 0.437 282 W N 0.200 121.446 121.300 -0.089 0.000 2.417 282 W HA 0.390 5.050 4.660 0.000 0.000 0.317 282 W C 1.126 177.596 176.519 -0.082 0.000 1.121 282 W CA -0.733 56.543 57.345 -0.114 0.000 1.208 282 W CB 1.429 30.820 29.460 -0.116 0.000 1.253 282 W HN 0.787 nan 8.180 nan 0.000 0.533 283 A N 3.389 126.323 122.820 0.189 0.000 2.119 283 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 283 A C 0.886 178.508 177.584 0.062 0.000 1.152 283 A CA 0.777 52.871 52.037 0.096 0.000 0.708 283 A CB -0.108 18.942 19.000 0.085 0.000 0.805 283 A HN 0.670 nan 8.150 nan 0.000 0.460 284 R N -0.970 119.562 120.500 0.053 0.000 2.888 284 R HA 0.488 4.828 4.340 -0.000 0.000 0.264 284 R C -0.341 175.922 176.300 -0.061 0.000 1.045 284 R CA -0.065 56.018 56.100 -0.029 0.000 0.962 284 R CB 1.532 31.776 30.300 -0.094 0.000 1.210 284 R HN 0.313 nan 8.270 nan 0.000 0.479 285 S N -0.226 115.419 115.700 -0.093 0.000 2.669 285 S HA 0.149 4.619 4.470 -0.000 0.000 0.270 285 S C 0.996 175.471 174.600 -0.208 0.000 1.225 285 S CA -0.702 57.433 58.200 -0.108 0.000 0.991 285 S CB 1.641 64.799 63.200 -0.070 0.000 0.987 285 S HN 0.768 nan 8.310 nan 0.000 0.552 286 K N 0.506 120.790 120.400 -0.194 0.000 2.063 286 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 286 K C 1.575 178.052 176.600 -0.205 0.000 1.048 286 K CA 1.953 58.098 56.287 -0.237 0.000 0.928 286 K CB -0.399 32.010 32.500 -0.152 0.000 0.713 286 K HN 0.677 nan 8.250 nan 0.000 0.442 287 E N 0.969 121.085 120.200 -0.140 0.000 2.077 287 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 287 E C 1.868 178.391 176.600 -0.129 0.000 0.989 287 E CA 1.669 58.001 56.400 -0.114 0.000 0.800 287 E CB -0.060 29.593 29.700 -0.078 0.000 0.746 287 E HN 0.448 nan 8.360 nan 0.000 0.452 288 E N 0.131 120.247 120.200 -0.141 0.000 2.047 288 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 288 E C 2.154 178.638 176.600 -0.193 0.000 0.987 288 E CA 0.919 57.236 56.400 -0.138 0.000 0.799 288 E CB -0.171 29.457 29.700 -0.121 0.000 0.752 288 E HN 0.265 nan 8.360 nan 0.000 0.449 289 I N -0.027 120.362 120.570 -0.303 0.000 2.315 289 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 289 I C 2.022 177.944 176.117 -0.325 0.000 1.117 289 I CA 1.044 62.078 61.300 -0.444 0.000 1.404 289 I CB -0.490 36.994 38.000 -0.859 0.000 1.071 289 I HN 0.343 nan 8.210 nan 0.000 0.419 290 G N 1.347 109.997 108.800 -0.251 0.000 5.356 290 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.309 290 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.309 290 G C 0.009 174.830 174.900 -0.132 0.000 1.451 290 G CA 0.537 45.542 45.100 -0.157 0.000 0.978 290 G HN 0.533 nan 8.290 nan 0.000 0.771 291 D N -0.894 119.444 120.400 -0.103 0.000 2.781 291 D HA 0.641 5.281 4.640 -0.000 0.000 0.295 291 D C 1.006 177.356 176.300 0.083 0.000 1.143 291 D CA -0.292 53.694 54.000 -0.024 0.000 1.076 291 D CB 0.188 40.986 40.800 -0.004 0.000 1.444 291 D HN 0.554 nan 8.370 nan 0.000 0.567 292 I N -0.092 120.564 120.570 0.143 0.000 2.657 292 I HA -0.123 4.047 4.170 -0.000 0.000 0.261 292 I C 0.497 176.779 176.117 0.276 0.000 1.212 292 I CA 1.439 62.884 61.300 0.241 0.000 1.453 292 I CB -0.331 37.721 38.000 0.086 0.000 1.092 292 I HN 0.300 nan 8.210 nan 0.000 0.452 293 D N -0.404 120.102 120.400 0.177 0.000 2.349 293 D HA 0.160 4.800 4.640 -0.000 0.000 0.214 293 D C 1.766 178.153 176.300 0.145 0.000 1.063 293 D CA 0.677 54.773 54.000 0.160 0.000 0.847 293 D CB 0.285 41.146 40.800 0.102 0.000 0.933 293 D HN 0.451 nan 8.370 nan 0.000 0.513 294 G N -0.097 108.769 108.800 0.111 0.000 3.233 294 G HA2 0.086 4.046 3.960 -0.000 0.000 0.234 294 G HA3 0.086 4.046 3.960 -0.000 0.000 0.234 294 G C 0.258 175.120 174.900 -0.064 0.000 1.137 294 G CA -0.336 44.753 45.100 -0.018 0.000 0.763 294 G HN -0.021 nan 8.290 nan 0.000 0.549 295 F N 1.114 121.068 119.950 0.006 0.000 2.418 295 F HA 0.495 5.022 4.527 -0.000 0.000 0.341 295 F C 0.826 176.712 175.800 0.142 0.000 1.120 295 F CA -0.007 58.023 58.000 0.049 0.000 1.232 295 F CB 1.184 40.255 39.000 0.118 0.000 1.175 295 F HN -0.202 nan 8.300 nan 0.000 0.569 296 K N 0.858 121.477 120.400 0.365 0.000 2.435 296 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 296 K C 0.351 177.197 176.600 0.409 0.000 0.954 296 K CA -0.879 55.582 56.287 0.290 0.000 0.820 296 K CB 2.423 35.020 32.500 0.162 0.000 1.292 296 K HN 0.278 nan 8.250 nan 0.000 0.436 297 V N 1.685 121.752 119.914 0.254 0.000 2.282 297 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 297 V C 1.990 178.257 176.094 0.290 0.000 1.057 297 V CA 2.040 64.453 62.300 0.188 0.000 1.032 297 V CB -0.568 31.279 31.823 0.040 0.000 0.645 297 V HN 0.850 nan 8.190 nan 0.000 0.447 298 E N -0.174 120.153 120.200 0.212 0.000 2.472 298 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 298 E C 1.316 178.047 176.600 0.218 0.000 1.046 298 E CA 1.055 57.561 56.400 0.176 0.000 0.871 298 E CB -0.508 29.258 29.700 0.110 0.000 0.806 298 E HN 0.598 nan 8.360 nan 0.000 0.533 299 D N 0.446 121.037 120.400 0.317 0.000 2.234 299 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 299 D C -0.131 176.335 176.300 0.277 0.000 0.962 299 D CA 0.420 54.578 54.000 0.262 0.000 0.855 299 D CB -0.137 40.784 40.800 0.202 0.000 0.951 299 D HN 0.151 nan 8.370 nan 0.000 0.500 300 F N 1.228 121.310 119.950 0.221 0.000 2.439 300 F HA 0.152 4.679 4.527 -0.000 0.000 0.356 300 F C 0.413 176.170 175.800 -0.071 0.000 1.161 300 F CA -0.451 57.571 58.000 0.036 0.000 1.151 300 F CB 0.628 39.625 39.000 -0.006 0.000 1.222 300 F HN -0.388 nan 8.300 nan 0.000 0.558 301 V N 5.282 125.175 119.914 -0.036 0.000 2.288 301 V HA 0.222 4.342 4.120 -0.000 0.000 0.266 301 V C -0.070 175.951 176.094 -0.121 0.000 1.048 301 V CA -0.686 61.583 62.300 -0.052 0.000 0.842 301 V CB 0.884 32.676 31.823 -0.052 0.000 1.064 301 V HN 0.375 nan 8.190 nan 0.000 0.472 302 V N 6.351 126.212 119.914 -0.088 0.000 2.364 302 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 302 V C 0.369 176.430 176.094 -0.056 0.000 1.036 302 V CA -0.460 61.769 62.300 -0.118 0.000 0.880 302 V CB 1.136 32.868 31.823 -0.151 0.000 0.991 302 V HN 0.987 nan 8.190 nan 0.000 0.460 303 E N 3.555 123.722 120.200 -0.055 0.000 2.227 303 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 303 E C 0.610 177.221 176.600 0.018 0.000 0.907 303 E CA -0.385 56.007 56.400 -0.013 0.000 0.786 303 E CB 1.962 31.645 29.700 -0.027 0.000 1.191 303 E HN 0.798 nan 8.360 nan 0.000 0.411 304 G N 1.752 110.575 108.800 0.039 0.000 2.143 304 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 304 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 304 G C -0.424 174.545 174.900 0.115 0.000 0.981 304 G CA 0.282 45.412 45.100 0.051 0.000 0.665 304 G HN 0.686 nan 8.290 nan 0.000 0.528 305 Y N 1.382 121.664 120.300 -0.031 0.000 2.531 305 Y HA 0.481 5.031 4.550 0.000 0.000 0.347 305 Y C 0.615 176.489 175.900 -0.044 0.000 1.024 305 Y CA -0.202 57.883 58.100 -0.026 0.000 1.306 305 Y CB 0.372 38.811 38.460 -0.035 0.000 1.149 305 Y HN 0.086 nan 8.280 nan 0.000 0.527 306 K N 9.038 129.285 120.400 -0.254 0.000 2.842 306 K HA 0.274 4.594 4.320 -0.000 0.000 0.176 306 K C -2.816 173.496 176.600 -0.479 0.000 1.080 306 K CA -1.698 54.368 56.287 -0.369 0.000 0.954 306 K CB 0.950 33.314 32.500 -0.227 0.000 1.203 306 K HN 0.439 nan 8.250 nan 0.000 0.611 307 P HA 0.191 nan 4.420 nan 0.000 0.280 307 P C -0.474 176.633 177.300 -0.322 0.000 1.272 307 P CA -0.546 62.289 63.100 -0.442 0.000 0.819 307 P CB 0.891 32.266 31.700 -0.542 0.000 1.122 308 W N -0.117 121.096 121.300 -0.144 0.000 1.870 308 W HA 0.465 5.125 4.660 -0.000 0.000 0.428 308 W C 1.450 177.918 176.519 -0.085 0.000 1.853 308 W CA 0.255 57.541 57.345 -0.098 0.000 2.054 308 W CB -0.389 29.030 29.460 -0.068 0.000 1.431 308 W HN 0.366 nan 8.180 nan 0.000 0.739 309 G N 0.544 109.491 108.800 0.245 0.000 2.664 309 G HA2 0.233 4.193 3.960 -0.000 0.000 0.242 309 G HA3 0.233 4.193 3.960 -0.000 0.000 0.242 309 G C -0.469 174.483 174.900 0.086 0.000 1.225 309 G CA -0.761 44.406 45.100 0.111 0.000 0.849 309 G HN 0.435 nan 8.290 nan 0.000 0.581 310 K N -0.834 119.593 120.400 0.045 0.000 2.219 310 K HA 0.419 4.739 4.320 -0.000 0.000 0.258 310 K C -0.613 176.003 176.600 0.027 0.000 1.008 310 K CA -0.220 56.087 56.287 0.035 0.000 0.928 310 K CB 1.062 33.567 32.500 0.009 0.000 0.983 310 K HN 0.267 nan 8.250 nan 0.000 0.484 311 I N 2.350 122.933 120.570 0.022 0.000 2.439 311 I HA 0.110 4.280 4.170 -0.000 0.000 0.283 311 I C -0.869 175.238 176.117 -0.017 0.000 1.023 311 I CA -1.035 60.267 61.300 0.005 0.000 1.100 311 I CB 1.756 39.762 38.000 0.010 0.000 1.238 311 I HN 0.636 nan 8.210 nan 0.000 0.445 312 D N 8.528 128.915 120.400 -0.023 0.000 2.383 312 D HA 0.366 5.006 4.640 -0.000 0.000 0.252 312 D C -0.253 176.013 176.300 -0.057 0.000 1.166 312 D CA 0.524 54.503 54.000 -0.035 0.000 0.879 312 D CB 1.334 42.120 40.800 -0.024 0.000 1.164 312 D HN 0.362 nan 8.370 nan 0.000 0.462 313 M N 1.713 121.259 119.600 -0.090 0.000 2.277 313 M HA 0.155 4.635 4.480 -0.000 0.000 0.282 313 M C -0.280 175.989 176.300 -0.051 0.000 1.074 313 M CA -0.752 54.456 55.300 -0.154 0.000 0.954 313 M CB 3.168 35.470 32.600 -0.496 0.000 1.672 313 M HN 0.055 nan 8.290 nan 0.000 0.471 314 K N 3.571 124.016 120.400 0.075 0.000 2.249 314 K HA 0.461 4.781 4.320 -0.000 0.000 0.280 314 K C -0.808 175.839 176.600 0.079 0.000 1.033 314 K CA -0.280 56.038 56.287 0.052 0.000 0.946 314 K CB 1.213 33.732 32.500 0.030 0.000 1.005 314 K HN 0.799 nan 8.250 nan 0.000 0.469 315 M N 3.073 122.642 119.600 -0.052 0.000 2.216 315 M HA 0.127 4.607 4.480 -0.000 0.000 0.356 315 M C -0.911 175.258 176.300 -0.217 0.000 1.205 315 M CA -0.048 55.163 55.300 -0.148 0.000 1.122 315 M CB 1.217 33.707 32.600 -0.184 0.000 1.571 315 M HN 0.524 nan 8.290 nan 0.000 0.464 316 S N 4.133 119.607 115.700 -0.377 0.000 2.430 316 S HA 0.523 4.993 4.470 -0.000 0.000 0.289 316 S C 0.200 174.683 174.600 -0.194 0.000 1.143 316 S CA -0.837 57.182 58.200 -0.301 0.000 1.067 316 S CB 0.911 63.843 63.200 -0.446 0.000 0.964 316 S HN 0.803 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.747 122.820 -0.121 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 317 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486