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 3ege_1_A DATA FIRST_RESID 12 DATA SEQUENCE SQTRVPDIRI VNAIINLLNL PKGSVIADIG AGTGGYSVAL ANQGLFVYAV DATA SEQUENCE EPSIVXRQQA VVHPQVEWFT GYAENLALPD KSVDGVISIL AIHHFSHLEK DATA SEQUENCE SFQEXQRIIR DGTIVLLTFD IRLAQRIWLY DYFPFLWEDA LRFLPLDEQI DATA SEQUENCE NLLQENTKRR VEAIPFLLPH DLSDLFAAAA WRRPELYLKA EVRAGISSFA DATA SEQUENCE LANQDLVEKG LELLTADLNN GEWIRKYGEI HHLQEIDIGY RFIYTTL 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.602 174.600 0.003 0.000 1.055 12 S CA 0.000 58.217 58.200 0.029 0.000 1.107 12 S CB 0.000 63.216 63.200 0.027 0.000 0.593 13 Q N 0.426 120.226 119.800 0.001 0.000 2.481 13 Q HA 0.063 4.402 4.340 -0.002 0.000 0.219 13 Q C 1.646 177.632 176.000 -0.022 0.000 0.920 13 Q CA 1.294 57.088 55.803 -0.015 0.000 0.915 13 Q CB 0.086 28.813 28.738 -0.018 0.000 1.057 13 Q HN 0.608 nan 8.270 nan 0.000 0.581 14 T N -1.832 112.712 114.554 -0.017 0.000 3.044 14 T HA 0.256 4.605 4.350 -0.002 0.000 0.250 14 T C 0.869 175.567 174.700 -0.003 0.000 1.081 14 T CA -0.366 61.716 62.100 -0.030 0.000 1.040 14 T CB 0.239 69.078 68.868 -0.050 0.000 0.962 14 T HN -0.024 nan 8.240 nan 0.000 0.506 15 R N 2.306 122.827 120.500 0.035 0.000 4.306 15 R HA 0.411 4.750 4.340 -0.002 0.000 0.266 15 R C -0.732 175.599 176.300 0.052 0.000 1.624 15 R CA -0.294 55.860 56.100 0.089 0.000 1.487 15 R CB -0.191 30.195 30.300 0.142 0.000 1.441 15 R HN 0.293 nan 8.270 nan 0.000 0.750 16 V N 3.418 123.337 119.914 0.008 0.000 2.427 16 V HA 0.154 4.273 4.120 -0.002 0.000 0.268 16 V C -1.921 174.131 176.094 -0.071 0.000 1.046 16 V CA -1.862 60.413 62.300 -0.042 0.000 0.970 16 V CB 0.973 32.771 31.823 -0.042 0.000 1.001 16 V HN 0.183 nan 8.190 nan 0.000 0.476 17 P HA 0.026 nan 4.420 nan 0.000 0.264 17 P C -0.406 176.802 177.300 -0.154 0.000 1.193 17 P CA 0.158 62.974 63.100 -0.473 0.000 0.763 17 P CB 0.431 31.513 31.700 -1.029 0.000 0.810 18 D N 2.898 123.341 120.400 0.071 0.000 2.225 18 D HA 0.103 4.742 4.640 -0.002 0.000 0.248 18 D C 1.177 177.560 176.300 0.138 0.000 1.096 18 D CA -0.416 53.655 54.000 0.118 0.000 0.863 18 D CB 1.051 41.967 40.800 0.192 0.000 1.156 18 D HN 0.279 nan 8.370 nan 0.000 0.450 19 I N 3.855 124.475 120.570 0.084 0.000 2.454 19 I HA -0.235 3.934 4.170 -0.002 0.000 0.254 19 I C 2.089 178.275 176.117 0.115 0.000 1.156 19 I CA 0.909 62.256 61.300 0.078 0.000 1.433 19 I CB 0.198 38.225 38.000 0.045 0.000 1.082 19 I HN 0.370 nan 8.210 nan 0.000 0.432 20 R N 0.299 120.893 120.500 0.158 0.000 2.090 20 R HA -0.063 4.276 4.340 -0.002 0.000 0.228 20 R C 2.193 178.618 176.300 0.209 0.000 1.110 20 R CA 1.314 57.541 56.100 0.212 0.000 0.973 20 R CB -0.170 30.305 30.300 0.292 0.000 0.869 20 R HN 0.387 nan 8.270 nan 0.000 0.440 21 I N 0.076 120.747 120.570 0.169 0.000 2.202 21 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 21 I C 2.128 178.313 176.117 0.114 0.000 1.091 21 I CA 1.030 62.344 61.300 0.025 0.000 1.368 21 I CB -0.250 37.759 38.000 0.015 0.000 1.058 21 I HN -0.034 nan 8.210 nan 0.000 0.410 22 V N 1.420 121.460 119.914 0.211 0.000 2.287 22 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 22 V C 2.181 178.308 176.094 0.054 0.000 1.053 22 V CA 1.998 64.396 62.300 0.163 0.000 1.027 22 V CB -0.927 30.976 31.823 0.132 0.000 0.646 22 V HN 0.449 nan 8.190 nan 0.000 0.447 23 N N 0.631 119.359 118.700 0.047 0.000 2.104 23 N HA -0.142 4.597 4.740 -0.002 0.000 0.190 23 N C 1.881 177.361 175.510 -0.051 0.000 1.024 23 N CA 1.732 54.787 53.050 0.008 0.000 0.853 23 N CB -0.616 37.892 38.487 0.035 0.000 1.008 23 N HN 0.512 nan 8.380 nan 0.000 0.424 24 A N 1.214 123.996 122.820 -0.063 0.000 1.877 24 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 24 A C 2.352 179.671 177.584 -0.442 0.000 1.186 24 A CA 1.070 52.960 52.037 -0.244 0.000 0.620 24 A CB -0.740 18.141 19.000 -0.198 0.000 0.822 24 A HN 0.219 nan 8.150 nan 0.000 0.443 25 I N -0.049 120.346 120.570 -0.293 0.000 2.179 25 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 25 I C 2.223 178.237 176.117 -0.173 0.000 1.088 25 I CA 0.910 62.073 61.300 -0.228 0.000 1.357 25 I CB -0.304 37.667 38.000 -0.048 0.000 1.051 25 I HN 0.250 nan 8.210 nan 0.000 0.409 26 I N 1.071 121.576 120.570 -0.109 0.000 2.208 26 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 26 I C 2.225 178.273 176.117 -0.115 0.000 1.097 26 I CA 1.694 62.944 61.300 -0.084 0.000 1.363 26 I CB -1.411 36.560 38.000 -0.048 0.000 1.051 26 I HN 0.372 nan 8.210 nan 0.000 0.413 27 N N 0.950 119.559 118.700 -0.151 0.000 2.142 27 N HA -0.108 4.631 4.740 -0.002 0.000 0.186 27 N C 2.035 177.414 175.510 -0.219 0.000 1.023 27 N CA 1.041 53.995 53.050 -0.161 0.000 0.852 27 N CB -0.385 38.011 38.487 -0.152 0.000 0.998 27 N HN 0.345 nan 8.380 nan 0.000 0.424 28 L N 0.647 121.675 121.223 -0.326 0.000 2.141 28 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 28 L C 2.210 178.946 176.870 -0.223 0.000 1.094 28 L CA 0.597 55.200 54.840 -0.394 0.000 0.763 28 L CB -0.308 41.403 42.059 -0.580 0.000 0.908 28 L HN 0.111 nan 8.230 nan 0.000 0.437 29 L N -0.612 120.517 121.223 -0.157 0.000 2.072 29 L HA -0.136 4.203 4.340 -0.002 0.000 0.205 29 L C 0.986 177.816 176.870 -0.067 0.000 1.079 29 L CA 0.514 55.302 54.840 -0.086 0.000 0.752 29 L CB -0.423 41.597 42.059 -0.064 0.000 0.906 29 L HN 0.407 nan 8.230 nan 0.000 0.436 30 N N 0.431 119.086 118.700 -0.075 0.000 2.705 30 N HA -0.220 4.519 4.740 -0.002 0.000 0.255 30 N C -0.841 174.650 175.510 -0.032 0.000 1.008 30 N CA 0.442 53.460 53.050 -0.054 0.000 0.742 30 N CB -1.165 37.289 38.487 -0.055 0.000 0.906 30 N HN 0.228 nan 8.380 nan 0.000 0.541 31 L N 0.501 121.707 121.223 -0.029 0.000 2.331 31 L HA 0.661 5.000 4.340 -0.002 0.000 0.275 31 L C -1.352 175.512 176.870 -0.010 0.000 1.022 31 L CA -1.733 53.098 54.840 -0.015 0.000 0.812 31 L CB 1.262 43.313 42.059 -0.013 0.000 1.257 31 L HN 0.151 nan 8.230 nan 0.000 0.435 32 P HA 0.046 nan 4.420 nan 0.000 0.274 32 P C -0.699 176.608 177.300 0.011 0.000 1.237 32 P CA -0.559 62.544 63.100 0.005 0.000 0.793 32 P CB 0.886 32.593 31.700 0.012 0.000 0.977 33 K N 0.492 120.898 120.400 0.009 0.000 2.484 33 K HA 0.298 4.617 4.320 -0.002 0.000 0.280 33 K C 1.204 177.829 176.600 0.043 0.000 1.013 33 K CA 0.755 57.046 56.287 0.007 0.000 1.029 33 K CB -1.116 31.383 32.500 -0.001 0.000 0.902 33 K HN 0.977 nan 8.250 nan 0.000 0.481 34 G N 2.098 110.933 108.800 0.059 0.000 2.175 34 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 34 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 34 G C 0.256 175.312 174.900 0.262 0.000 0.982 34 G CA 0.255 45.483 45.100 0.213 0.000 0.641 34 G HN 0.883 nan 8.290 nan 0.000 0.527 35 S N -0.862 114.920 115.700 0.137 0.000 2.614 35 S HA 0.590 5.059 4.470 -0.002 0.000 0.265 35 S C 0.495 175.170 174.600 0.124 0.000 1.303 35 S CA -0.081 58.177 58.200 0.096 0.000 1.000 35 S CB 2.056 65.278 63.200 0.036 0.000 0.935 35 S HN 0.745 nan 8.310 nan 0.000 0.551 36 V N 2.819 122.751 119.914 0.030 0.000 2.459 36 V HA 0.571 4.690 4.120 -0.002 0.000 0.295 36 V C -0.058 175.964 176.094 -0.119 0.000 1.029 36 V CA -0.667 61.583 62.300 -0.082 0.000 0.874 36 V CB 0.932 32.610 31.823 -0.241 0.000 0.985 36 V HN 0.780 nan 8.190 nan 0.000 0.438 37 I N 1.529 122.012 120.570 -0.145 0.000 2.785 37 I HA 1.009 5.178 4.170 -0.002 0.000 0.302 37 I C -0.142 175.916 176.117 -0.098 0.000 1.069 37 I CA -0.930 60.316 61.300 -0.090 0.000 1.045 37 I CB 2.253 40.233 38.000 -0.032 0.000 1.236 37 I HN 0.589 nan 8.210 nan 0.000 0.429 38 A N 2.779 125.586 122.820 -0.021 0.000 2.292 38 A HA 0.550 4.869 4.320 -0.002 0.000 0.319 38 A C -1.066 176.539 177.584 0.036 0.000 1.206 38 A CA -0.327 51.729 52.037 0.033 0.000 0.835 38 A CB 0.820 19.844 19.000 0.041 0.000 1.164 38 A HN 0.768 nan 8.150 nan 0.000 0.505 39 D N 2.764 123.185 120.400 0.035 0.000 2.460 39 D HA 0.372 5.011 4.640 -0.002 0.000 0.232 39 D C -0.639 175.676 176.300 0.025 0.000 1.079 39 D CA -0.289 53.734 54.000 0.039 0.000 0.864 39 D CB 0.446 41.266 40.800 0.032 0.000 1.048 39 D HN 0.226 nan 8.370 nan 0.000 0.523 40 I N 2.711 123.333 120.570 0.086 0.000 2.315 40 I HA 0.391 4.560 4.170 -0.002 0.000 0.291 40 I C 1.352 177.621 176.117 0.253 0.000 1.006 40 I CA -0.488 60.877 61.300 0.109 0.000 1.265 40 I CB 0.470 38.547 38.000 0.128 0.000 1.387 40 I HN 0.717 nan 8.210 nan 0.000 0.475 41 G N 4.956 113.872 108.800 0.193 0.000 2.401 41 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.283 41 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.283 41 G C 0.864 175.869 174.900 0.176 0.000 1.117 41 G CA 0.115 45.386 45.100 0.286 0.000 1.051 41 G HN 0.921 nan 8.290 nan 0.000 0.510 42 A N -0.315 122.550 122.820 0.075 0.000 2.066 42 A HA 0.490 4.809 4.320 -0.002 0.000 0.218 42 A C 2.951 180.671 177.584 0.227 0.000 1.157 42 A CA 2.092 54.173 52.037 0.074 0.000 0.670 42 A CB -0.502 18.378 19.000 -0.200 0.000 0.804 42 A HN 2.754 nan 8.150 nan 0.000 0.453 43 G N -0.595 108.357 108.800 0.252 0.000 2.629 43 G HA2 -0.461 3.498 3.960 -0.002 0.000 0.313 43 G HA3 -0.461 3.498 3.960 -0.002 0.000 0.313 43 G C 1.308 176.431 174.900 0.372 0.000 1.217 43 G CA 1.980 47.244 45.100 0.273 0.000 0.994 43 G HN 1.364 nan 8.290 nan 0.000 0.549 44 T N -0.712 114.011 114.554 0.281 0.000 3.085 44 T HA 0.391 4.740 4.350 -0.002 0.000 0.263 44 T C 2.537 177.414 174.700 0.294 0.000 1.127 44 T CA 1.701 63.933 62.100 0.220 0.000 1.103 44 T CB -0.103 68.840 68.868 0.125 0.000 0.921 44 T HN 2.771 nan 8.240 nan 0.000 0.510 45 G N 0.270 109.338 108.800 0.445 0.000 2.143 45 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.249 45 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.249 45 G C 1.071 176.114 174.900 0.238 0.000 0.981 45 G CA 0.098 45.480 45.100 0.471 0.000 0.665 45 G HN 0.888 nan 8.290 nan 0.000 0.528 46 G N -0.124 108.768 108.800 0.153 0.000 2.459 46 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 46 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 46 G C 1.348 176.184 174.900 -0.106 0.000 1.183 46 G CA 1.685 46.779 45.100 -0.010 0.000 0.776 46 G HN 0.549 nan 8.290 nan 0.000 0.552 47 Y N 1.642 121.988 120.300 0.077 0.000 2.293 47 Y HA -0.063 4.486 4.550 -0.001 0.000 0.291 47 Y C 3.319 179.236 175.900 0.030 0.000 1.137 47 Y CA 1.258 59.388 58.100 0.049 0.000 1.202 47 Y CB -0.118 38.375 38.460 0.055 0.000 0.990 47 Y HN 0.165 nan 8.280 nan 0.000 0.537 48 S N -0.424 115.382 115.700 0.177 0.000 2.353 48 S HA -0.190 4.279 4.470 -0.002 0.000 0.222 48 S C 2.207 176.810 174.600 0.005 0.000 1.035 48 S CA 1.618 59.882 58.200 0.107 0.000 1.025 48 S CB -0.826 62.468 63.200 0.157 0.000 0.902 48 S HN 0.230 nan 8.310 nan 0.000 0.440 49 V N 2.075 121.975 119.914 -0.024 0.000 2.358 49 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 49 V C 2.699 178.666 176.094 -0.213 0.000 1.047 49 V CA 1.534 63.715 62.300 -0.198 0.000 1.035 49 V CB -1.316 30.445 31.823 -0.103 0.000 0.658 49 V HN 0.539 nan 8.190 nan 0.000 0.452 50 A N -0.041 122.704 122.820 -0.124 0.000 1.883 50 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 50 A C 2.206 179.751 177.584 -0.066 0.000 1.186 50 A CA 2.006 53.979 52.037 -0.106 0.000 0.624 50 A CB -0.574 18.332 19.000 -0.157 0.000 0.822 50 A HN 0.506 nan 8.150 nan 0.000 0.444 51 L N -0.977 120.229 121.223 -0.028 0.000 2.156 51 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 51 L C 3.049 179.871 176.870 -0.081 0.000 1.095 51 L CA 0.818 55.645 54.840 -0.022 0.000 0.770 51 L CB -0.472 41.600 42.059 0.022 0.000 0.914 51 L HN 0.419 nan 8.230 nan 0.000 0.439 52 A N 0.367 123.099 122.820 -0.148 0.000 1.908 52 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 52 A C 1.979 179.459 177.584 -0.173 0.000 1.181 52 A CA 1.881 53.788 52.037 -0.218 0.000 0.627 52 A CB -0.585 18.157 19.000 -0.430 0.000 0.818 52 A HN 0.434 nan 8.150 nan 0.000 0.445 53 N N 0.051 118.647 118.700 -0.173 0.000 2.519 53 N HA -0.094 4.645 4.740 -0.002 0.000 0.186 53 N C 1.200 176.685 175.510 -0.042 0.000 1.062 53 N CA 0.750 53.769 53.050 -0.052 0.000 0.910 53 N CB -0.174 38.293 38.487 -0.033 0.000 0.958 53 N HN 0.491 nan 8.380 nan 0.000 0.445 54 Q N -0.408 119.358 119.800 -0.057 0.000 2.403 54 Q HA 0.157 4.496 4.340 -0.002 0.000 0.203 54 Q C 0.593 176.559 176.000 -0.057 0.000 0.932 54 Q CA 0.163 55.940 55.803 -0.044 0.000 0.945 54 Q CB 0.253 28.970 28.738 -0.034 0.000 1.045 54 Q HN 0.388 nan 8.270 nan 0.000 0.511 55 G N 0.762 109.509 108.800 -0.088 0.000 2.207 55 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 55 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 55 G C -0.399 174.405 174.900 -0.159 0.000 1.053 55 G CA -0.241 44.786 45.100 -0.122 0.000 0.764 55 G HN 0.217 nan 8.290 nan 0.000 0.495 56 L N -0.911 120.195 121.223 -0.194 0.000 2.354 56 L HA 0.776 5.115 4.340 -0.002 0.000 0.264 56 L C -0.011 176.690 176.870 -0.282 0.000 1.008 56 L CA -1.383 53.357 54.840 -0.165 0.000 0.819 56 L CB 1.625 43.640 42.059 -0.072 0.000 1.339 56 L HN 0.039 nan 8.230 nan 0.000 0.420 57 F N 1.224 121.149 119.950 -0.042 0.000 2.394 57 F HA 0.492 5.018 4.527 -0.002 0.000 0.340 57 F C 0.082 175.801 175.800 -0.135 0.000 1.105 57 F CA -0.571 57.397 58.000 -0.052 0.000 1.124 57 F CB 1.550 40.506 39.000 -0.073 0.000 1.145 57 F HN -0.063 nan 8.300 nan 0.000 0.505 58 V N 3.862 123.835 119.914 0.099 0.000 2.487 58 V HA 0.289 4.408 4.120 -0.002 0.000 0.298 58 V C -1.111 175.110 176.094 0.212 0.000 1.028 58 V CA -1.035 61.296 62.300 0.052 0.000 0.860 58 V CB 1.337 33.198 31.823 0.063 0.000 0.991 58 V HN 0.395 nan 8.190 nan 0.000 0.427 59 Y N 2.988 123.371 120.300 0.139 0.000 2.504 59 Y HA 0.671 5.219 4.550 -0.002 0.000 0.339 59 Y C 0.658 176.592 175.900 0.057 0.000 0.974 59 Y CA -1.434 56.779 58.100 0.189 0.000 1.232 59 Y CB 1.110 39.628 38.460 0.097 0.000 1.108 59 Y HN 0.705 nan 8.280 nan 0.000 0.509 60 A N 3.766 126.665 122.820 0.132 0.000 2.309 60 A HA 0.633 4.952 4.320 -0.002 0.000 0.290 60 A C -0.579 176.756 177.584 -0.416 0.000 1.206 60 A CA -0.464 51.392 52.037 -0.303 0.000 0.850 60 A CB 0.093 18.630 19.000 -0.773 0.000 1.118 60 A HN 0.472 nan 8.150 nan 0.000 0.523 61 V N 2.928 122.655 119.914 -0.313 0.000 2.409 61 V HA 0.612 4.731 4.120 -0.002 0.000 0.291 61 V C -0.426 175.532 176.094 -0.225 0.000 1.020 61 V CA -0.403 61.757 62.300 -0.234 0.000 0.848 61 V CB 1.301 33.040 31.823 -0.140 0.000 0.990 61 V HN 0.987 nan 8.190 nan 0.000 0.430 62 E N 7.626 127.718 120.200 -0.180 0.000 2.307 62 E HA 0.453 4.802 4.350 -0.002 0.000 0.280 62 E C -2.347 174.270 176.600 0.029 0.000 0.900 62 E CA -1.662 54.741 56.400 0.005 0.000 0.790 62 E CB 2.686 32.500 29.700 0.191 0.000 1.261 62 E HN 0.289 nan 8.360 nan 0.000 0.405 63 P HA -0.074 nan 4.420 nan 0.000 0.219 63 P C 0.398 177.651 177.300 -0.080 0.000 1.150 63 P CA 0.316 63.280 63.100 -0.226 0.000 0.814 63 P CB 0.290 31.775 31.700 -0.357 0.000 0.787 64 S N -0.078 115.643 115.700 0.034 0.000 2.506 64 S HA 0.038 4.507 4.470 -0.002 0.000 0.291 64 S C 1.263 175.908 174.600 0.076 0.000 1.230 64 S CA -0.558 57.675 58.200 0.056 0.000 1.107 64 S CB -0.661 62.583 63.200 0.073 0.000 0.942 64 S HN -0.154 nan 8.310 nan 0.000 0.502 65 I N 7.201 127.791 120.570 0.034 0.000 2.394 65 I HA -0.024 4.145 4.170 -0.002 0.000 0.251 65 I C 1.068 177.181 176.117 -0.008 0.000 1.136 65 I CA 0.973 62.285 61.300 0.020 0.000 1.425 65 I CB -0.162 37.840 38.000 0.003 0.000 1.079 65 I HN 0.541 nan 8.210 nan 0.000 0.425 69 Q N 0.887 120.504 119.800 -0.306 0.000 2.050 69 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 69 Q C 0.098 175.979 176.000 -0.197 0.000 0.980 69 Q CA 1.499 57.172 55.803 -0.217 0.000 0.840 69 Q CB 0.003 28.662 28.738 -0.131 0.000 0.898 69 Q HN 0.139 nan 8.270 nan 0.000 0.424 70 Q N 0.099 119.801 119.800 -0.163 0.000 2.962 70 Q HA 0.371 4.710 4.340 -0.002 0.000 0.251 70 Q C -1.346 174.558 176.000 -0.161 0.000 1.380 70 Q CA 0.136 55.867 55.803 -0.120 0.000 0.926 70 Q CB 0.442 29.143 28.738 -0.062 0.000 1.704 70 Q HN 0.280 nan 8.270 nan 0.000 0.563 71 A N 0.035 122.734 122.820 -0.201 0.000 2.582 71 A HA 0.491 4.810 4.320 -0.002 0.000 0.297 71 A C -1.129 176.369 177.584 -0.144 0.000 1.059 71 A CA -0.765 51.142 52.037 -0.218 0.000 0.705 71 A CB 1.123 19.808 19.000 -0.524 0.000 1.279 71 A HN 0.148 nan 8.150 nan 0.000 0.404 72 V N 2.316 122.198 119.914 -0.053 0.000 2.479 72 V HA 0.172 4.291 4.120 -0.002 0.000 0.281 72 V C 0.607 176.722 176.094 0.036 0.000 1.031 72 V CA -0.225 62.074 62.300 -0.001 0.000 1.038 72 V CB 1.106 32.954 31.823 0.042 0.000 0.981 72 V HN 0.628 nan 8.190 nan 0.000 0.478 73 V N 6.355 126.279 119.914 0.017 0.000 2.485 73 V HA 0.117 4.236 4.120 -0.002 0.000 0.287 73 V C 0.305 176.464 176.094 0.108 0.000 1.022 73 V CA 0.216 62.544 62.300 0.045 0.000 1.067 73 V CB 0.000 31.825 31.823 0.002 0.000 0.967 73 V HN 0.868 nan 8.190 nan 0.000 0.479 74 H N 7.367 126.469 119.070 0.053 0.000 2.679 74 H HA 0.360 4.916 4.556 -0.001 0.000 0.360 74 H C -2.048 173.324 175.328 0.073 0.000 1.105 74 H CA -1.903 54.178 56.048 0.055 0.000 1.196 74 H CB 2.993 32.795 29.762 0.065 0.000 1.636 74 H HN 0.342 nan 8.280 nan 0.000 0.531 75 P HA -0.098 nan 4.420 nan 0.000 0.218 75 P C 0.449 177.853 177.300 0.173 0.000 1.148 75 P CA 1.115 64.200 63.100 -0.026 0.000 0.822 75 P CB 0.454 32.081 31.700 -0.122 0.000 0.784 76 Q N -1.243 118.748 119.800 0.317 0.000 2.220 76 Q HA 0.162 4.501 4.340 -0.002 0.000 0.205 76 Q C -0.359 175.855 176.000 0.357 0.000 0.865 76 Q CA 0.086 56.091 55.803 0.338 0.000 0.960 76 Q CB 0.355 29.110 28.738 0.027 0.000 1.097 76 Q HN 0.056 nan 8.270 nan 0.000 0.493 77 V N 1.365 121.505 119.914 0.376 0.000 2.448 77 V HA 0.342 4.461 4.120 -0.002 0.000 0.295 77 V C -0.269 176.023 176.094 0.331 0.000 1.025 77 V CA -0.843 61.650 62.300 0.320 0.000 0.859 77 V CB 1.920 33.916 31.823 0.289 0.000 0.988 77 V HN 0.050 nan 8.190 nan 0.000 0.431 78 E N 3.503 123.921 120.200 0.363 0.000 2.158 78 E HA 0.258 4.607 4.350 -0.002 0.000 0.271 78 E C -1.096 175.582 176.600 0.131 0.000 0.911 78 E CA -0.382 56.151 56.400 0.223 0.000 0.767 78 E CB 2.310 32.154 29.700 0.241 0.000 1.120 78 E HN 0.701 nan 8.360 nan 0.000 0.405 79 W N 4.616 125.797 121.300 -0.197 0.000 2.361 79 W HA 0.343 5.002 4.660 -0.002 0.000 0.309 79 W C -1.339 174.915 176.519 -0.441 0.000 1.122 79 W CA -0.659 56.595 57.345 -0.151 0.000 1.208 79 W CB 0.581 29.995 29.460 -0.075 0.000 1.246 79 W HN 0.402 nan 8.180 nan 0.000 0.490 80 F N 2.820 122.640 119.950 -0.217 0.000 2.493 80 F HA 0.241 4.767 4.527 -0.001 0.000 0.329 80 F C 0.595 176.331 175.800 -0.106 0.000 1.126 80 F CA -0.657 57.281 58.000 -0.103 0.000 0.937 80 F CB 1.739 40.647 39.000 -0.153 0.000 1.146 80 F HN -0.111 nan 8.300 nan 0.000 0.442 81 T N 2.619 117.281 114.554 0.181 0.000 2.728 81 T HA 0.688 5.037 4.350 -0.002 0.000 0.296 81 T C 0.217 174.907 174.700 -0.017 0.000 0.940 81 T CA -0.526 61.635 62.100 0.102 0.000 1.013 81 T CB 0.802 69.734 68.868 0.107 0.000 0.912 81 T HN 0.975 nan 8.240 nan 0.000 0.484 82 G N 2.056 110.776 108.800 -0.133 0.000 2.356 82 G HA2 0.456 4.415 3.960 -0.002 0.000 0.294 82 G HA3 0.456 4.415 3.960 -0.002 0.000 0.294 82 G C -2.180 172.543 174.900 -0.295 0.000 1.423 82 G CA -0.900 44.064 45.100 -0.226 0.000 0.806 82 G HN 0.439 nan 8.290 nan 0.000 0.527 83 Y N 0.323 120.588 120.300 -0.058 0.000 2.376 83 Y HA 0.537 5.086 4.550 -0.001 0.000 0.325 83 Y C 1.692 177.461 175.900 -0.217 0.000 1.199 83 Y CA 0.280 58.310 58.100 -0.117 0.000 1.206 83 Y CB 1.853 40.267 38.460 -0.075 0.000 1.229 83 Y HN 0.740 nan 8.280 nan 0.000 0.480 84 A N 1.220 123.894 122.820 -0.242 0.000 1.978 84 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 84 A C 1.881 179.305 177.584 -0.267 0.000 1.170 84 A CA 1.850 53.577 52.037 -0.516 0.000 0.636 84 A CB -0.569 17.507 19.000 -1.540 0.000 0.810 84 A HN 0.837 nan 8.150 nan 0.000 0.448 85 E N -0.477 119.638 120.200 -0.141 0.000 2.427 85 E HA -0.097 4.252 4.350 -0.002 0.000 0.196 85 E C -0.076 176.507 176.600 -0.027 0.000 1.028 85 E CA 0.934 57.302 56.400 -0.053 0.000 0.864 85 E CB -0.318 29.387 29.700 0.008 0.000 0.813 85 E HN 0.494 nan 8.360 nan 0.000 0.514 86 N N 0.641 119.332 118.700 -0.015 0.000 2.751 86 N HA 0.192 4.931 4.740 -0.002 0.000 0.238 86 N C -1.602 173.890 175.510 -0.030 0.000 1.351 86 N CA -0.286 52.759 53.050 -0.009 0.000 0.751 86 N CB 0.301 38.803 38.487 0.024 0.000 1.342 86 N HN -0.032 nan 8.380 nan 0.000 0.540 87 L N 1.455 122.639 121.223 -0.065 0.000 2.331 87 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 87 L C 1.506 178.306 176.870 -0.118 0.000 1.106 87 L CA -0.497 54.277 54.840 -0.111 0.000 0.824 87 L CB 1.240 43.222 42.059 -0.128 0.000 1.142 87 L HN 0.516 nan 8.230 nan 0.000 0.443 88 A N 4.671 127.398 122.820 -0.155 0.000 2.206 88 A HA 0.181 4.500 4.320 -0.002 0.000 0.211 88 A C 0.819 178.275 177.584 -0.213 0.000 1.158 88 A CA 0.118 52.072 52.037 -0.138 0.000 0.761 88 A CB -0.367 18.590 19.000 -0.072 0.000 0.801 88 A HN 0.596 nan 8.150 nan 0.000 0.473 89 L N 1.003 122.044 121.223 -0.303 0.000 2.416 89 L HA 0.233 4.572 4.340 -0.002 0.000 0.272 89 L C -2.114 174.668 176.870 -0.147 0.000 1.161 89 L CA -1.867 52.791 54.840 -0.304 0.000 0.845 89 L CB 0.256 42.130 42.059 -0.308 0.000 1.119 89 L HN 0.069 nan 8.230 nan 0.000 0.464 90 P HA 0.058 nan 4.420 nan 0.000 0.273 90 P C -1.016 176.265 177.300 -0.031 0.000 1.250 90 P CA -0.519 62.549 63.100 -0.054 0.000 0.793 90 P CB 0.395 32.074 31.700 -0.035 0.000 1.011 91 D N 1.662 122.050 120.400 -0.020 0.000 2.455 91 D HA -0.005 4.634 4.640 -0.002 0.000 0.241 91 D C 0.365 176.665 176.300 0.000 0.000 1.138 91 D CA 0.478 54.472 54.000 -0.009 0.000 0.877 91 D CB -0.019 40.777 40.800 -0.007 0.000 1.187 91 D HN 0.257 nan 8.370 nan 0.000 0.451 92 K N 0.597 121.000 120.400 0.005 0.000 3.148 92 K HA -0.161 4.158 4.320 -0.002 0.000 0.267 92 K C 0.540 177.153 176.600 0.022 0.000 0.996 92 K CA 0.721 57.015 56.287 0.011 0.000 0.737 92 K CB -2.310 30.194 32.500 0.007 0.000 1.308 92 K HN 0.535 nan 8.250 nan 0.000 0.470 93 S N -2.034 113.688 115.700 0.037 0.000 2.523 93 S HA 0.249 4.718 4.470 -0.002 0.000 0.217 93 S C 0.789 175.454 174.600 0.109 0.000 0.996 93 S CA 0.239 58.489 58.200 0.082 0.000 0.921 93 S CB 0.428 63.683 63.200 0.092 0.000 0.829 93 S HN 0.366 nan 8.310 nan 0.000 0.495 94 V N -1.713 118.231 119.914 0.050 0.000 2.962 94 V HA 0.589 4.708 4.120 -0.002 0.000 0.313 94 V C -0.343 175.746 176.094 -0.008 0.000 1.099 94 V CA -0.830 61.468 62.300 -0.005 0.000 0.971 94 V CB 1.905 33.719 31.823 -0.015 0.000 1.028 94 V HN -0.024 nan 8.190 nan 0.000 0.430 95 D N 2.148 122.534 120.400 -0.023 0.000 2.213 95 D HA 0.254 4.893 4.640 -0.002 0.000 0.205 95 D C 0.790 177.085 176.300 -0.007 0.000 0.961 95 D CA 1.814 55.808 54.000 -0.010 0.000 0.853 95 D CB 0.843 41.638 40.800 -0.008 0.000 0.967 95 D HN 0.952 nan 8.370 nan 0.000 0.496 96 G N -0.383 108.410 108.800 -0.013 0.000 2.695 96 G HA2 0.525 4.484 3.960 -0.002 0.000 0.290 96 G HA3 0.525 4.484 3.960 -0.002 0.000 0.290 96 G C -1.530 173.372 174.900 0.002 0.000 1.410 96 G CA -0.379 44.719 45.100 -0.004 0.000 0.844 96 G HN -0.058 nan 8.290 nan 0.000 0.478 97 V N 0.825 120.750 119.914 0.019 0.000 2.760 97 V HA 0.670 4.789 4.120 -0.002 0.000 0.309 97 V C -0.248 175.879 176.094 0.054 0.000 1.077 97 V CA -0.645 61.677 62.300 0.037 0.000 0.910 97 V CB 1.523 33.376 31.823 0.049 0.000 1.008 97 V HN 0.963 nan 8.190 nan 0.000 0.424 98 I N 0.581 121.191 120.570 0.067 0.000 2.828 98 I HA 0.919 5.088 4.170 -0.002 0.000 0.302 98 I C -0.634 175.551 176.117 0.114 0.000 1.101 98 I CA -0.445 60.904 61.300 0.082 0.000 1.031 98 I CB 2.572 40.608 38.000 0.061 0.000 1.231 98 I HN 0.535 nan 8.210 nan 0.000 0.427 99 S N 5.642 121.414 115.700 0.121 0.000 2.737 99 S HA 0.564 5.033 4.470 -0.002 0.000 0.269 99 S C -0.973 173.655 174.600 0.046 0.000 1.150 99 S CA -0.568 57.709 58.200 0.129 0.000 1.077 99 S CB 0.745 64.074 63.200 0.215 0.000 1.075 99 S HN 0.482 nan 8.310 nan 0.000 0.476 100 I N 5.547 126.115 120.570 -0.004 0.000 2.307 100 I HA 0.340 4.509 4.170 -0.002 0.000 0.287 100 I C 0.593 176.653 176.117 -0.095 0.000 1.054 100 I CA -0.548 60.678 61.300 -0.124 0.000 1.218 100 I CB 0.214 38.036 38.000 -0.297 0.000 1.398 100 I HN 0.814 nan 8.210 nan 0.000 0.475 101 L N 4.799 125.970 121.223 -0.086 0.000 3.762 101 L HA -0.313 4.026 4.340 -0.002 0.000 0.460 101 L C 0.949 177.882 176.870 0.104 0.000 1.255 101 L CA 0.700 55.552 54.840 0.021 0.000 0.783 101 L CB -1.259 40.757 42.059 -0.071 0.000 1.600 101 L HN 0.798 nan 8.230 nan 0.000 0.862 102 A N -0.028 122.754 122.820 -0.063 0.000 2.027 102 A HA 0.288 4.607 4.320 -0.002 0.000 0.196 102 A C 1.622 178.689 177.584 -0.863 0.000 1.573 102 A CA 0.361 52.242 52.037 -0.261 0.000 1.097 102 A CB 0.020 19.014 19.000 -0.009 0.000 1.196 102 A HN 0.552 nan 8.150 nan 0.000 0.462 103 I N -0.391 119.629 120.570 -0.917 0.000 2.423 103 I HA -0.290 3.879 4.170 -0.002 0.000 0.254 103 I C 2.146 177.597 176.117 -1.110 0.000 1.151 103 I CA 2.140 62.608 61.300 -1.386 0.000 1.421 103 I CB -0.893 36.835 38.000 -0.454 0.000 1.079 103 I HN 0.546 nan 8.210 nan 0.000 0.431 104 H N 0.301 118.605 119.070 -1.277 0.000 2.521 104 H HA -0.114 4.441 4.556 -0.002 0.000 0.286 104 H C 1.114 175.970 175.328 -0.787 0.000 1.034 104 H CA 1.439 56.545 56.048 -1.571 0.000 1.278 104 H CB -1.033 27.716 29.762 -1.689 0.000 1.386 104 H HN 0.563 nan 8.280 nan 0.000 0.567 105 H N 0.047 118.636 119.070 -0.802 0.000 2.548 105 H HA 0.110 4.665 4.556 -0.002 0.000 0.265 105 H C -0.057 175.260 175.328 -0.019 0.000 0.969 105 H CA -0.294 55.531 56.048 -0.372 0.000 1.155 105 H CB -0.059 29.517 29.762 -0.311 0.000 1.394 105 H HN 0.148 nan 8.280 nan 0.000 0.570 106 F N 1.377 121.266 119.950 -0.102 0.000 2.399 106 F HA 0.085 4.611 4.527 -0.002 0.000 0.342 106 F C 1.895 177.618 175.800 -0.128 0.000 1.106 106 F CA -0.879 57.074 58.000 -0.078 0.000 1.196 106 F CB 1.044 39.993 39.000 -0.084 0.000 1.163 106 F HN -0.037 nan 8.300 nan 0.000 0.547 107 S N 0.874 116.572 115.700 -0.002 0.000 2.425 107 S HA 0.001 4.470 4.470 -0.002 0.000 0.225 107 S C 0.344 174.637 174.600 -0.513 0.000 1.024 107 S CA 0.621 58.652 58.200 -0.283 0.000 0.951 107 S CB -0.303 62.654 63.200 -0.405 0.000 0.796 107 S HN 0.605 nan 8.310 nan 0.000 0.498 108 H N 0.977 120.039 119.070 -0.012 0.000 2.541 108 H HA 0.394 4.949 4.556 -0.002 0.000 0.246 108 H C 0.295 175.589 175.328 -0.056 0.000 1.341 108 H CA -0.623 55.401 56.048 -0.040 0.000 1.469 108 H CB 1.221 30.949 29.762 -0.057 0.000 1.472 108 H HN 0.152 nan 8.280 nan 0.000 0.503 109 L N 2.097 123.310 121.223 -0.018 0.000 2.079 109 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 109 L C 2.323 178.959 176.870 -0.390 0.000 1.081 109 L CA 1.897 56.610 54.840 -0.213 0.000 0.752 109 L CB -0.157 41.740 42.059 -0.269 0.000 0.896 109 L HN 0.531 nan 8.230 nan 0.000 0.433 110 E N -0.620 119.486 120.200 -0.157 0.000 2.031 110 E HA -0.305 4.044 4.350 -0.002 0.000 0.193 110 E C 2.208 178.829 176.600 0.036 0.000 0.994 110 E CA 1.431 57.811 56.400 -0.033 0.000 0.800 110 E CB -0.121 29.592 29.700 0.021 0.000 0.752 110 E HN 0.284 nan 8.360 nan 0.000 0.447 111 K N 0.305 120.719 120.400 0.023 0.000 2.103 111 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 111 K C 2.059 178.681 176.600 0.036 0.000 1.048 111 K CA 1.837 58.139 56.287 0.025 0.000 0.930 111 K CB -0.371 32.126 32.500 -0.006 0.000 0.716 111 K HN 0.039 nan 8.250 nan 0.000 0.444 112 S N 0.169 115.875 115.700 0.010 0.000 2.368 112 S HA -0.078 4.391 4.470 -0.002 0.000 0.225 112 S C 1.598 176.322 174.600 0.206 0.000 1.030 112 S CA 1.148 59.358 58.200 0.017 0.000 0.999 112 S CB -0.426 62.755 63.200 -0.033 0.000 0.844 112 S HN 0.215 nan 8.310 nan 0.000 0.459 113 F N 2.053 122.062 119.950 0.098 0.000 2.102 113 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 113 F C 2.577 178.403 175.800 0.043 0.000 1.105 113 F CA 0.611 58.659 58.000 0.079 0.000 1.239 113 F CB -1.377 37.667 39.000 0.074 0.000 0.991 113 F HN 0.250 nan 8.300 nan 0.000 0.474 114 Q N -0.125 119.812 119.800 0.229 0.000 2.096 114 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 114 Q C 1.075 177.122 176.000 0.079 0.000 0.982 114 Q CA 0.958 56.830 55.803 0.116 0.000 0.850 114 Q CB -0.220 28.563 28.738 0.075 0.000 0.901 114 Q HN 0.288 nan 8.270 nan 0.000 0.422 118 R N 1.066 121.578 120.500 0.021 0.000 2.075 118 R HA -0.007 4.332 4.340 -0.002 0.000 0.232 118 R C 2.036 178.339 176.300 0.005 0.000 1.126 118 R CA 1.851 57.956 56.100 0.009 0.000 0.963 118 R CB -0.295 30.008 30.300 0.005 0.000 0.858 118 R HN 0.551 nan 8.270 nan 0.000 0.435 119 I N -1.767 118.807 120.570 0.006 0.000 2.876 119 I HA 0.136 4.305 4.170 -0.002 0.000 0.264 119 I C 1.000 177.125 176.117 0.014 0.000 1.204 119 I CA 0.211 61.514 61.300 0.005 0.000 1.485 119 I CB 0.096 38.095 38.000 -0.001 0.000 1.103 119 I HN 0.002 nan 8.210 nan 0.000 0.446 120 I N 1.720 122.298 120.570 0.013 0.000 2.519 120 I HA 0.169 4.338 4.170 -0.002 0.000 0.287 120 I C 1.023 177.145 176.117 0.009 0.000 1.047 120 I CA -0.224 61.083 61.300 0.012 0.000 1.381 120 I CB 0.981 38.988 38.000 0.012 0.000 1.417 120 I HN 0.221 nan 8.210 nan 0.000 0.540 121 R N 3.756 124.260 120.500 0.007 0.000 1.511 121 R HA 0.144 4.483 4.340 -0.002 0.000 0.111 121 R C 0.538 176.841 176.300 0.004 0.000 1.705 121 R CA -0.055 56.049 56.100 0.006 0.000 1.912 121 R CB -0.141 30.162 30.300 0.005 0.000 1.115 121 R HN 0.591 nan 8.270 nan 0.000 0.582 122 D N 0.062 120.465 120.400 0.004 0.000 2.367 122 D HA 0.114 4.753 4.640 -0.002 0.000 0.207 122 D C 0.852 177.154 176.300 0.004 0.000 1.034 122 D CA 0.320 54.322 54.000 0.004 0.000 0.861 122 D CB 0.124 40.926 40.800 0.004 0.000 0.943 122 D HN 0.367 nan 8.370 nan 0.000 0.515 123 G N 0.408 109.210 108.800 0.004 0.000 2.504 123 G HA2 0.369 4.328 3.960 -0.002 0.000 0.257 123 G HA3 0.369 4.328 3.960 -0.002 0.000 0.257 123 G C 0.125 175.031 174.900 0.009 0.000 1.451 123 G CA -0.046 45.056 45.100 0.003 0.000 1.059 123 G HN 0.189 nan 8.290 nan 0.000 0.550 124 T N -2.497 112.063 114.554 0.011 0.000 2.912 124 T HA 0.655 5.004 4.350 -0.002 0.000 0.288 124 T C -0.300 174.416 174.700 0.028 0.000 1.030 124 T CA -0.732 61.383 62.100 0.025 0.000 1.020 124 T CB 1.552 70.444 68.868 0.040 0.000 1.056 124 T HN 0.300 nan 8.240 nan 0.000 0.480 125 I N 2.359 122.952 120.570 0.037 0.000 2.315 125 I HA 0.429 4.598 4.170 -0.002 0.000 0.291 125 I C -0.680 175.486 176.117 0.083 0.000 1.006 125 I CA -1.024 60.299 61.300 0.039 0.000 1.265 125 I CB 1.605 39.602 38.000 -0.004 0.000 1.387 125 I HN 0.409 nan 8.210 nan 0.000 0.475 126 V N 7.976 127.945 119.914 0.091 0.000 2.376 126 V HA 0.405 4.524 4.120 -0.002 0.000 0.287 126 V C -0.117 176.083 176.094 0.177 0.000 1.015 126 V CA -0.491 61.893 62.300 0.139 0.000 0.834 126 V CB 1.509 33.360 31.823 0.047 0.000 1.001 126 V HN 0.479 nan 8.190 nan 0.000 0.428 127 L N 5.686 127.042 121.223 0.222 0.000 2.305 127 L HA 0.554 4.893 4.340 -0.002 0.000 0.284 127 L C -0.651 176.317 176.870 0.164 0.000 1.013 127 L CA -0.729 54.213 54.840 0.170 0.000 0.819 127 L CB 1.806 43.944 42.059 0.132 0.000 1.227 127 L HN 0.440 nan 8.230 nan 0.000 0.417 128 L N 3.558 124.788 121.223 0.012 0.000 2.255 128 L HA 0.580 4.919 4.340 -0.002 0.000 0.289 128 L C 0.041 176.827 176.870 -0.139 0.000 1.046 128 L CA 0.832 55.484 54.840 -0.313 0.000 0.816 128 L CB 1.212 42.948 42.059 -0.539 0.000 1.197 128 L HN 0.688 nan 8.230 nan 0.000 0.427 129 T N 3.911 118.415 114.554 -0.083 0.000 2.626 129 T HA 0.802 5.151 4.350 -0.002 0.000 0.279 129 T C -1.316 173.426 174.700 0.068 0.000 0.983 129 T CA -0.160 61.943 62.100 0.004 0.000 1.059 129 T CB 0.799 69.662 68.868 -0.009 0.000 1.396 129 T HN 0.426 nan 8.240 nan 0.000 0.519 130 F N -0.158 119.716 119.950 -0.128 0.000 2.713 130 F HA 0.797 5.323 4.527 -0.002 0.000 0.311 130 F C -1.961 173.745 175.800 -0.157 0.000 1.141 130 F CA -1.089 56.764 58.000 -0.245 0.000 0.939 130 F CB 1.363 40.025 39.000 -0.564 0.000 1.325 130 F HN 0.426 nan 8.300 nan 0.000 0.453 131 D N 1.827 122.196 120.400 -0.052 0.000 2.375 131 D HA 0.258 4.897 4.640 -0.002 0.000 0.241 131 D C 0.099 176.388 176.300 -0.019 0.000 1.361 131 D CA -0.298 53.646 54.000 -0.093 0.000 0.995 131 D CB 1.668 42.378 40.800 -0.150 0.000 1.312 131 D HN 0.649 nan 8.370 nan 0.000 0.576 132 I N 3.757 124.328 120.570 0.002 0.000 2.423 132 I HA -0.125 4.044 4.170 -0.002 0.000 0.254 132 I C 2.038 178.118 176.117 -0.062 0.000 1.151 132 I CA 1.325 62.568 61.300 -0.094 0.000 1.421 132 I CB 0.051 37.870 38.000 -0.301 0.000 1.079 132 I HN 0.369 nan 8.210 nan 0.000 0.431 133 R N -0.428 120.019 120.500 -0.089 0.000 2.200 133 R HA -0.081 4.258 4.340 -0.002 0.000 0.234 133 R C 1.796 178.094 176.300 -0.004 0.000 1.127 133 R CA 1.122 57.197 56.100 -0.042 0.000 0.989 133 R CB -0.297 29.955 30.300 -0.079 0.000 0.869 133 R HN 0.382 nan 8.270 nan 0.000 0.459 134 L N -0.184 121.032 121.223 -0.011 0.000 2.585 134 L HA 0.241 4.580 4.340 -0.002 0.000 0.226 134 L C 0.827 177.712 176.870 0.026 0.000 1.113 134 L CA -0.550 54.292 54.840 0.004 0.000 0.876 134 L CB 0.065 42.120 42.059 -0.007 0.000 1.072 134 L HN 0.049 nan 8.230 nan 0.000 0.468 135 A N 0.988 123.833 122.820 0.042 0.000 2.386 135 A HA 0.311 4.630 4.320 -0.002 0.000 0.248 135 A C 0.274 177.903 177.584 0.075 0.000 1.082 135 A CA -0.312 51.765 52.037 0.066 0.000 0.789 135 A CB 0.239 19.302 19.000 0.106 0.000 1.025 135 A HN 0.400 nan 8.150 nan 0.000 0.490 136 Q N 0.681 120.514 119.800 0.055 0.000 2.256 136 Q HA 0.471 4.810 4.340 -0.002 0.000 0.232 136 Q C 0.008 176.050 176.000 0.070 0.000 0.965 136 Q CA -0.869 54.961 55.803 0.046 0.000 0.908 136 Q CB 0.605 29.351 28.738 0.014 0.000 1.209 136 Q HN 0.618 nan 8.270 nan 0.000 0.489 137 R N 1.504 122.040 120.500 0.060 0.000 2.486 137 R HA 0.037 4.376 4.340 -0.002 0.000 0.303 137 R C -0.910 175.422 176.300 0.053 0.000 0.958 137 R CA 0.500 56.636 56.100 0.060 0.000 1.077 137 R CB -0.030 30.299 30.300 0.049 0.000 0.921 137 R HN 0.555 nan 8.270 nan 0.000 0.406 138 I N 7.197 127.778 120.570 0.019 0.000 2.465 138 I HA 0.072 4.241 4.170 -0.002 0.000 0.291 138 I C 1.324 177.260 176.117 -0.302 0.000 1.014 138 I CA -1.179 60.032 61.300 -0.149 0.000 1.093 138 I CB 1.103 38.889 38.000 -0.357 0.000 1.267 138 I HN 0.880 nan 8.210 nan 0.000 0.431 139 W N 5.550 126.675 121.300 -0.293 0.000 2.325 139 W HA -0.242 4.417 4.660 -0.002 0.000 0.299 139 W C 1.372 177.658 176.519 -0.390 0.000 1.215 139 W CA 0.553 57.505 57.345 -0.656 0.000 1.244 139 W CB -0.902 27.832 29.460 -1.211 0.000 1.140 139 W HN 0.512 nan 8.180 nan 0.000 0.523 140 L N 1.609 121.876 121.223 -1.593 0.000 2.051 140 L HA -0.274 4.065 4.340 -0.002 0.000 0.214 140 L C 2.451 178.880 176.870 -0.735 0.000 1.076 140 L CA 2.015 55.909 54.840 -1.577 0.000 0.758 140 L CB -1.430 39.579 42.059 -1.750 0.000 0.890 140 L HN -0.015 nan 8.230 nan 0.000 0.433 141 Y N -0.865 119.211 120.300 -0.373 0.000 2.561 141 Y HA -0.037 4.512 4.550 -0.002 0.000 0.291 141 Y C 2.165 177.882 175.900 -0.304 0.000 1.141 141 Y CA 0.393 58.312 58.100 -0.301 0.000 1.303 141 Y CB -0.889 37.384 38.460 -0.312 0.000 1.015 141 Y HN 0.277 nan 8.280 nan 0.000 0.547 142 D N -1.356 118.923 120.400 -0.202 0.000 2.269 142 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 142 D C 1.188 177.218 176.300 -0.449 0.000 0.963 142 D CA 1.238 55.064 54.000 -0.289 0.000 0.864 142 D CB -0.177 40.453 40.800 -0.282 0.000 0.936 142 D HN 0.404 nan 8.370 nan 0.000 0.505 143 Y N -1.267 118.865 120.300 -0.280 0.000 2.522 143 Y HA 0.180 4.729 4.550 -0.002 0.000 0.277 143 Y C 0.511 175.946 175.900 -0.774 0.000 1.104 143 Y CA 0.094 57.871 58.100 -0.538 0.000 1.260 143 Y CB 0.406 38.425 38.460 -0.736 0.000 1.151 143 Y HN -0.217 nan 8.280 nan 0.000 0.539 144 F N 1.235 121.125 119.950 -0.099 0.000 2.531 144 F HA 0.391 4.917 4.527 -0.001 0.000 0.333 144 F C -1.994 173.386 175.800 -0.700 0.000 1.292 144 F CA -3.451 54.202 58.000 -0.579 0.000 1.184 144 F CB 0.673 39.221 39.000 -0.754 0.000 1.426 144 F HN -0.145 nan 8.300 nan 0.000 0.559 145 P HA -0.213 nan 4.420 nan 0.000 0.218 145 P C 1.823 179.114 177.300 -0.014 0.000 1.149 145 P CA 1.429 64.493 63.100 -0.060 0.000 0.817 145 P CB -0.176 31.538 31.700 0.022 0.000 0.785 146 F N -0.193 119.829 119.950 0.120 0.000 2.192 146 F HA -0.146 4.380 4.527 -0.002 0.000 0.301 146 F C 2.172 177.983 175.800 0.020 0.000 1.079 146 F CA 0.881 58.913 58.000 0.054 0.000 1.303 146 F CB -2.235 36.766 39.000 0.003 0.000 1.024 146 F HN -0.247 nan 8.300 nan 0.000 0.494 147 L N -1.416 119.656 121.223 -0.253 0.000 2.083 147 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 147 L C 2.484 179.303 176.870 -0.086 0.000 1.083 147 L CA 1.689 56.493 54.840 -0.061 0.000 0.752 147 L CB -0.865 41.182 42.059 -0.020 0.000 0.899 147 L HN 0.397 nan 8.230 nan 0.000 0.433 148 W N 1.389 122.434 121.300 -0.424 0.000 2.407 148 W HA -0.142 4.517 4.660 -0.002 0.000 0.305 148 W C 2.451 178.789 176.519 -0.302 0.000 1.196 148 W CA 1.403 58.353 57.345 -0.658 0.000 1.311 148 W CB -0.001 28.987 29.460 -0.787 0.000 1.135 148 W HN 0.055 nan 8.180 nan 0.000 0.514 149 E N -0.074 120.123 120.200 -0.005 0.000 2.085 149 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 149 E C 1.701 178.236 176.600 -0.108 0.000 0.994 149 E CA 1.708 58.069 56.400 -0.064 0.000 0.801 149 E CB -0.315 29.454 29.700 0.114 0.000 0.743 149 E HN 0.209 nan 8.360 nan 0.000 0.453 150 D N 0.304 120.683 120.400 -0.036 0.000 2.117 150 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 150 D C 1.880 178.155 176.300 -0.041 0.000 0.982 150 D CA 1.278 55.277 54.000 -0.002 0.000 0.828 150 D CB -0.283 40.553 40.800 0.060 0.000 0.967 150 D HN 0.173 nan 8.370 nan 0.000 0.464 151 A N 0.665 123.396 122.820 -0.149 0.000 1.930 151 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 151 A C 2.098 179.645 177.584 -0.060 0.000 1.175 151 A CA 0.800 52.773 52.037 -0.106 0.000 0.627 151 A CB -0.653 18.142 19.000 -0.341 0.000 0.815 151 A HN 0.229 nan 8.150 nan 0.000 0.443 152 L N -0.166 120.851 121.223 -0.343 0.000 2.362 152 L HA -0.039 4.300 4.340 -0.002 0.000 0.219 152 L C 2.282 179.035 176.870 -0.195 0.000 1.134 152 L CA 1.277 55.878 54.840 -0.399 0.000 0.807 152 L CB -0.458 41.147 42.059 -0.757 0.000 0.927 152 L HN 0.315 nan 8.230 nan 0.000 0.447 153 R N -1.638 118.809 120.500 -0.087 0.000 2.120 153 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 153 R C 0.549 176.882 176.300 0.056 0.000 1.123 153 R CA 0.417 56.510 56.100 -0.012 0.000 0.975 153 R CB -0.300 30.018 30.300 0.030 0.000 0.866 153 R HN 0.187 nan 8.270 nan 0.000 0.446 154 F N 1.328 121.204 119.950 -0.123 0.000 2.406 154 F HA 0.180 4.706 4.527 -0.001 0.000 0.327 154 F C 0.466 176.129 175.800 -0.229 0.000 1.153 154 F CA -1.112 56.774 58.000 -0.191 0.000 1.218 154 F CB 0.453 39.267 39.000 -0.310 0.000 1.215 154 F HN -0.212 nan 8.300 nan 0.000 0.570 155 L N 4.847 125.484 121.223 -0.977 0.000 2.483 155 L HA 0.126 4.465 4.340 -0.002 0.000 0.276 155 L C -2.026 174.451 176.870 -0.654 0.000 1.213 155 L CA -1.630 52.749 54.840 -0.768 0.000 0.843 155 L CB -0.230 41.324 42.059 -0.842 0.000 1.107 155 L HN 0.480 nan 8.230 nan 0.000 0.487 156 P HA -0.069 nan 4.420 nan 0.000 0.267 156 P C 0.479 177.601 177.300 -0.297 0.000 1.200 156 P CA -0.238 62.686 63.100 -0.292 0.000 0.772 156 P CB 0.573 32.154 31.700 -0.198 0.000 0.855 157 L N 2.687 123.772 121.223 -0.229 0.000 2.081 157 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 157 L C 1.502 178.288 176.870 -0.141 0.000 1.080 157 L CA 2.106 56.837 54.840 -0.181 0.000 0.754 157 L CB -0.895 41.093 42.059 -0.118 0.000 0.893 157 L HN 0.303 nan 8.230 nan 0.000 0.433 158 D N -0.516 119.810 120.400 -0.123 0.000 2.117 158 D HA -0.186 4.453 4.640 -0.002 0.000 0.197 158 D C 2.105 178.346 176.300 -0.097 0.000 0.987 158 D CA 1.368 55.311 54.000 -0.096 0.000 0.829 158 D CB -0.038 40.714 40.800 -0.081 0.000 0.961 158 D HN 0.521 nan 8.370 nan 0.000 0.460 159 E N 0.455 120.578 120.200 -0.127 0.000 2.077 159 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 159 E C 2.187 178.733 176.600 -0.091 0.000 0.989 159 E CA 0.748 57.077 56.400 -0.119 0.000 0.800 159 E CB -0.063 29.538 29.700 -0.165 0.000 0.746 159 E HN 0.408 nan 8.360 nan 0.000 0.452 160 Q N 0.475 120.195 119.800 -0.132 0.000 2.050 160 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 160 Q C 2.348 178.367 176.000 0.032 0.000 0.980 160 Q CA 1.210 56.996 55.803 -0.028 0.000 0.840 160 Q CB -0.179 28.502 28.738 -0.095 0.000 0.898 160 Q HN 0.321 nan 8.270 nan 0.000 0.424 161 I N 1.187 121.728 120.570 -0.048 0.000 2.127 161 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 161 I C 2.301 178.383 176.117 -0.058 0.000 1.075 161 I CA 1.189 62.444 61.300 -0.074 0.000 1.334 161 I CB -0.386 37.562 38.000 -0.086 0.000 1.040 161 I HN 0.272 nan 8.210 nan 0.000 0.405 162 N N 1.324 120.001 118.700 -0.038 0.000 2.069 162 N HA -0.179 4.560 4.740 -0.002 0.000 0.191 162 N C 1.822 177.344 175.510 0.021 0.000 1.031 162 N CA 1.670 54.707 53.050 -0.021 0.000 0.852 162 N CB -0.323 38.148 38.487 -0.027 0.000 1.018 162 N HN 0.269 nan 8.380 nan 0.000 0.423 163 L N -0.437 120.837 121.223 0.086 0.000 2.083 163 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 163 L C 2.212 179.238 176.870 0.261 0.000 1.083 163 L CA 0.545 55.506 54.840 0.203 0.000 0.752 163 L CB -0.434 41.794 42.059 0.281 0.000 0.899 163 L HN 0.253 nan 8.230 nan 0.000 0.433 164 L N -0.135 121.119 121.223 0.052 0.000 2.005 164 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 164 L C 2.573 179.341 176.870 -0.170 0.000 1.072 164 L CA 1.750 56.358 54.840 -0.388 0.000 0.744 164 L CB -0.617 41.031 42.059 -0.684 0.000 0.895 164 L HN 0.220 nan 8.230 nan 0.000 0.433 165 Q N -0.590 119.143 119.800 -0.111 0.000 2.096 165 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 165 Q C 2.083 178.061 176.000 -0.036 0.000 0.982 165 Q CA 2.195 57.952 55.803 -0.077 0.000 0.850 165 Q CB -0.082 28.614 28.738 -0.071 0.000 0.901 165 Q HN 0.619 nan 8.270 nan 0.000 0.422 166 E N -0.244 119.952 120.200 -0.006 0.000 2.110 166 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 166 E C 1.145 177.759 176.600 0.024 0.000 0.988 166 E CA 0.954 57.361 56.400 0.012 0.000 0.804 166 E CB 0.076 29.794 29.700 0.029 0.000 0.745 166 E HN 0.408 nan 8.360 nan 0.000 0.458 167 N N -0.604 118.122 118.700 0.043 0.000 2.270 167 N HA 0.047 4.786 4.740 -0.002 0.000 0.198 167 N C 0.542 176.067 175.510 0.026 0.000 1.117 167 N CA 0.413 53.499 53.050 0.060 0.000 0.845 167 N CB 1.086 39.657 38.487 0.141 0.000 0.980 167 N HN 0.020 nan 8.380 nan 0.000 0.486 168 T N -0.058 114.489 114.554 -0.012 0.000 2.989 168 T HA 0.067 4.416 4.350 -0.002 0.000 0.250 168 T C 0.212 174.898 174.700 -0.022 0.000 0.981 168 T CA -0.062 62.021 62.100 -0.028 0.000 0.980 168 T CB 0.875 69.699 68.868 -0.073 0.000 1.133 168 T HN -0.074 nan 8.240 nan 0.000 0.489 169 K N 1.543 121.929 120.400 -0.023 0.000 3.096 169 K HA -0.139 4.180 4.320 -0.002 0.000 0.266 169 K C -0.405 176.181 176.600 -0.022 0.000 1.043 169 K CA 0.565 56.841 56.287 -0.019 0.000 0.758 169 K CB -1.023 31.471 32.500 -0.010 0.000 1.260 169 K HN 0.234 nan 8.250 nan 0.000 0.481 170 R N 0.085 120.565 120.500 -0.033 0.000 2.725 170 R HA 0.351 4.690 4.340 -0.002 0.000 0.277 170 R C -0.279 175.992 176.300 -0.049 0.000 0.987 170 R CA -1.109 54.971 56.100 -0.033 0.000 0.901 170 R CB 1.592 31.874 30.300 -0.029 0.000 1.207 170 R HN 0.209 nan 8.270 nan 0.000 0.463 171 R N 1.362 121.833 120.500 -0.047 0.000 2.489 171 R HA 0.194 4.533 4.340 -0.002 0.000 0.287 171 R C -0.673 175.564 176.300 -0.104 0.000 1.053 171 R CA -0.027 56.033 56.100 -0.066 0.000 1.036 171 R CB 0.593 30.860 30.300 -0.055 0.000 0.966 171 R HN 0.263 nan 8.270 nan 0.000 0.432 172 V N 4.665 124.497 119.914 -0.137 0.000 2.435 172 V HA 0.286 4.405 4.120 -0.002 0.000 0.290 172 V C -0.094 175.840 176.094 -0.267 0.000 1.030 172 V CA -0.404 61.773 62.300 -0.205 0.000 0.881 172 V CB 1.613 33.328 31.823 -0.179 0.000 0.983 172 V HN 0.861 nan 8.190 nan 0.000 0.445 173 E N 2.106 122.015 120.200 -0.486 0.000 2.339 173 E HA 0.871 5.220 4.350 -0.002 0.000 0.262 173 E C -0.796 175.448 176.600 -0.594 0.000 0.934 173 E CA -0.868 55.208 56.400 -0.540 0.000 0.802 173 E CB 2.468 31.781 29.700 -0.645 0.000 1.275 173 E HN 0.785 nan 8.360 nan 0.000 0.427 174 A N 1.562 124.218 122.820 -0.273 0.000 2.449 174 A HA 0.746 5.065 4.320 -0.002 0.000 0.302 174 A C -1.036 176.634 177.584 0.144 0.000 1.048 174 A CA -0.668 51.352 52.037 -0.029 0.000 0.708 174 A CB 0.756 19.748 19.000 -0.015 0.000 1.274 174 A HN 0.573 nan 8.150 nan 0.000 0.410 175 I N -0.909 119.845 120.570 0.307 0.000 2.769 175 I HA 0.733 4.902 4.170 -0.002 0.000 0.298 175 I C -3.071 173.225 176.117 0.299 0.000 1.128 175 I CA -2.941 58.538 61.300 0.298 0.000 1.031 175 I CB 2.541 40.751 38.000 0.350 0.000 1.235 175 I HN 0.257 nan 8.210 nan 0.000 0.423 176 P HA 0.199 nan 4.420 nan 0.000 0.275 176 P C -1.181 176.315 177.300 0.327 0.000 1.227 176 P CA 0.120 63.355 63.100 0.225 0.000 0.781 176 P CB 0.323 32.104 31.700 0.136 0.000 0.906 177 F N 4.321 124.386 119.950 0.192 0.000 2.293 177 F HA 0.361 4.887 4.527 -0.002 0.000 0.370 177 F C -0.676 175.225 175.800 0.169 0.000 1.090 177 F CA -0.913 57.209 58.000 0.204 0.000 1.133 177 F CB -0.006 39.061 39.000 0.111 0.000 1.360 177 F HN 0.077 nan 8.300 nan 0.000 0.489 178 L N 6.307 127.322 121.223 -0.347 0.000 2.416 178 L HA 0.204 4.543 4.340 -0.002 0.000 0.272 178 L C -0.121 176.383 176.870 -0.611 0.000 1.161 178 L CA -0.415 54.240 54.840 -0.308 0.000 0.845 178 L CB 0.683 42.641 42.059 -0.168 0.000 1.119 178 L HN 0.483 nan 8.230 nan 0.000 0.464 179 L N 5.115 126.155 121.223 -0.306 0.000 2.281 179 L HA 0.311 4.650 4.340 -0.002 0.000 0.285 179 L C -2.043 174.924 176.870 0.162 0.000 1.074 179 L CA -1.921 52.852 54.840 -0.113 0.000 0.817 179 L CB 0.694 42.838 42.059 0.141 0.000 1.168 179 L HN 0.318 nan 8.230 nan 0.000 0.434 180 P HA 0.026 nan 4.420 nan 0.000 0.272 180 P C 0.049 177.550 177.300 0.335 0.000 1.240 180 P CA -0.178 63.062 63.100 0.235 0.000 0.791 180 P CB 0.370 32.118 31.700 0.080 0.000 0.978 181 H N -0.492 118.676 119.070 0.163 0.000 2.529 181 H HA -0.003 4.552 4.556 -0.002 0.000 0.277 181 H C 0.169 175.317 175.328 -0.301 0.000 0.999 181 H CA 0.916 56.761 56.048 -0.340 0.000 1.256 181 H CB -0.544 28.950 29.762 -0.446 0.000 1.402 181 H HN 0.239 nan 8.280 nan 0.000 0.566 182 D N 0.700 120.688 120.400 -0.686 0.000 2.788 182 D HA 0.116 4.755 4.640 -0.002 0.000 0.289 182 D C -0.279 175.878 176.300 -0.238 0.000 1.340 182 D CA -0.490 53.219 54.000 -0.484 0.000 0.831 182 D CB -0.688 39.753 40.800 -0.599 0.000 1.103 182 D HN 0.331 nan 8.370 nan 0.000 0.476 183 L N 1.376 122.502 121.223 -0.161 0.000 2.499 183 L HA 0.038 4.377 4.340 -0.002 0.000 0.273 183 L C 1.861 178.667 176.870 -0.105 0.000 1.195 183 L CA -0.067 54.727 54.840 -0.077 0.000 0.882 183 L CB 0.921 42.938 42.059 -0.071 0.000 1.133 183 L HN 0.152 nan 8.230 nan 0.000 0.483 184 S N 0.091 115.761 115.700 -0.050 0.000 2.436 184 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 184 S C 0.659 175.233 174.600 -0.043 0.000 1.014 184 S CA 0.116 58.285 58.200 -0.052 0.000 0.950 184 S CB -0.066 63.117 63.200 -0.028 0.000 0.784 184 S HN 0.682 nan 8.310 nan 0.000 0.504 185 D N 1.770 122.165 120.400 -0.007 0.000 2.393 185 D HA 0.243 4.882 4.640 -0.002 0.000 0.232 185 D C -0.447 175.767 176.300 -0.143 0.000 1.192 185 D CA -0.317 53.720 54.000 0.062 0.000 0.882 185 D CB 0.247 41.237 40.800 0.318 0.000 1.038 185 D HN 0.312 nan 8.370 nan 0.000 0.499 186 L N 5.886 127.052 121.223 -0.095 0.000 2.583 186 L HA 0.196 4.535 4.340 -0.002 0.000 0.239 186 L C 0.337 177.191 176.870 -0.026 0.000 1.347 186 L CA -0.793 53.947 54.840 -0.168 0.000 1.246 186 L CB -1.087 40.885 42.059 -0.145 0.000 1.496 186 L HN 0.276 nan 8.230 nan 0.000 0.413 187 F N -0.994 119.019 119.950 0.106 0.000 2.390 187 F HA 0.543 5.069 4.527 -0.002 0.000 0.307 187 F C 1.680 177.607 175.800 0.212 0.000 1.227 187 F CA -0.408 57.681 58.000 0.148 0.000 1.179 187 F CB 0.157 39.233 39.000 0.127 0.000 1.280 187 F HN 0.136 nan 8.300 nan 0.000 0.548 188 A N 1.142 124.287 122.820 0.542 0.000 1.893 188 A HA -0.222 4.097 4.320 -0.002 0.000 0.222 188 A C 2.015 179.879 177.584 0.466 0.000 1.309 188 A CA 3.140 55.459 52.037 0.471 0.000 0.681 188 A CB -1.765 17.450 19.000 0.358 0.000 0.842 188 A HN 1.297 nan 8.150 nan 0.000 0.468 189 A N -1.551 121.561 122.820 0.487 0.000 2.307 189 A HA 0.598 4.917 4.320 -0.002 0.000 0.218 189 A C 1.968 179.782 177.584 0.383 0.000 1.228 189 A CA 1.123 53.403 52.037 0.405 0.000 0.857 189 A CB -0.639 18.625 19.000 0.440 0.000 0.897 189 A HN 1.142 nan 8.150 nan 0.000 0.495 190 A N -0.036 122.833 122.820 0.082 0.000 1.969 190 A HA 0.267 4.586 4.320 -0.002 0.000 0.218 190 A C 1.898 179.480 177.584 -0.002 0.000 1.169 190 A CA 1.348 53.286 52.037 -0.165 0.000 0.635 190 A CB -0.426 18.083 19.000 -0.817 0.000 0.810 190 A HN 1.056 nan 8.150 nan 0.000 0.445 191 A N 0.187 123.039 122.820 0.053 0.000 2.503 191 A HA 0.262 4.581 4.320 -0.002 0.000 0.263 191 A C 1.350 179.166 177.584 0.386 0.000 1.360 191 A CA 0.104 52.131 52.037 -0.016 0.000 0.969 191 A CB -1.227 17.517 19.000 -0.428 0.000 1.000 191 A HN 0.897 nan 8.150 nan 0.000 0.530 192 W N -0.589 120.937 121.300 0.377 0.000 2.387 192 W HA -0.125 4.534 4.660 -0.002 0.000 0.272 192 W C 1.033 177.938 176.519 0.643 0.000 1.224 192 W CA 0.955 58.608 57.345 0.514 0.000 1.210 192 W CB -0.373 29.261 29.460 0.289 0.000 1.125 192 W HN 0.434 nan 8.180 nan 0.000 0.572 193 R N 0.599 120.955 120.500 -0.240 0.000 2.472 193 R HA 0.172 4.511 4.340 -0.002 0.000 0.279 193 R C 0.310 176.534 176.300 -0.127 0.000 0.953 193 R CA -0.125 55.827 56.100 -0.246 0.000 1.088 193 R CB 0.284 30.050 30.300 -0.889 0.000 1.197 193 R HN -0.016 nan 8.270 nan 0.000 0.536 194 R N 0.260 120.716 120.500 -0.074 0.000 2.738 194 R HA 0.192 4.531 4.340 -0.002 0.000 0.280 194 R C -2.086 174.164 176.300 -0.084 0.000 1.456 194 R CA -1.392 54.627 56.100 -0.135 0.000 1.612 194 R CB 1.249 31.451 30.300 -0.164 0.000 1.286 194 R HN 0.067 nan 8.270 nan 0.000 0.660 195 P HA -0.264 nan 4.420 nan 0.000 0.217 195 P C 1.014 178.276 177.300 -0.064 0.000 1.148 195 P CA 1.405 64.382 63.100 -0.205 0.000 0.828 195 P CB 0.371 31.244 31.700 -1.378 0.000 0.783 196 E N 1.027 121.082 120.200 -0.242 0.000 2.204 196 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 196 E C 2.117 178.649 176.600 -0.113 0.000 0.990 196 E CA 0.896 57.193 56.400 -0.171 0.000 0.821 196 E CB -1.476 28.102 29.700 -0.203 0.000 0.750 196 E HN 0.307 nan 8.360 nan 0.000 0.477 197 L N -0.222 120.902 121.223 -0.165 0.000 2.127 197 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 197 L C 2.395 179.087 176.870 -0.298 0.000 1.089 197 L CA 1.352 56.036 54.840 -0.261 0.000 0.757 197 L CB -0.651 41.188 42.059 -0.368 0.000 0.899 197 L HN 0.053 nan 8.230 nan 0.000 0.434 198 Y N -0.201 120.087 120.300 -0.019 0.000 2.421 198 Y HA -0.162 4.387 4.550 -0.001 0.000 0.292 198 Y C 2.306 178.155 175.900 -0.085 0.000 1.136 198 Y CA 0.735 58.806 58.100 -0.047 0.000 1.255 198 Y CB -0.430 38.147 38.460 0.194 0.000 0.991 198 Y HN 0.123 nan 8.280 nan 0.000 0.552 199 L N -0.144 121.128 121.223 0.080 0.000 2.376 199 L HA -0.098 4.241 4.340 -0.002 0.000 0.219 199 L C 0.501 177.347 176.870 -0.039 0.000 1.133 199 L CA 0.803 55.667 54.840 0.040 0.000 0.816 199 L CB -0.381 41.689 42.059 0.019 0.000 0.933 199 L HN 0.030 nan 8.230 nan 0.000 0.449 200 K N 0.625 120.967 120.400 -0.095 0.000 2.316 200 K HA 0.271 4.590 4.320 -0.002 0.000 0.289 200 K C 1.170 177.686 176.600 -0.140 0.000 1.070 200 K CA 0.061 56.282 56.287 -0.109 0.000 0.928 200 K CB 1.572 33.998 32.500 -0.122 0.000 1.039 200 K HN -0.038 nan 8.250 nan 0.000 0.480 201 A N 3.999 126.756 122.820 -0.105 0.000 1.927 201 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 201 A C 1.976 179.492 177.584 -0.113 0.000 1.185 201 A CA 1.970 53.943 52.037 -0.105 0.000 0.639 201 A CB -0.365 18.599 19.000 -0.059 0.000 0.820 201 A HN 0.905 nan 8.150 nan 0.000 0.451 202 E N 0.122 120.264 120.200 -0.097 0.000 2.150 202 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 202 E C 1.919 178.457 176.600 -0.104 0.000 0.985 202 E CA 1.525 57.874 56.400 -0.084 0.000 0.814 202 E CB -0.960 28.700 29.700 -0.068 0.000 0.752 202 E HN 0.377 nan 8.360 nan 0.000 0.466 203 V N 1.660 121.483 119.914 -0.152 0.000 2.307 203 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 203 V C 2.663 178.637 176.094 -0.201 0.000 1.045 203 V CA 2.005 64.194 62.300 -0.185 0.000 1.024 203 V CB -0.608 31.055 31.823 -0.266 0.000 0.651 203 V HN 0.183 nan 8.190 nan 0.000 0.449 204 R N 0.243 120.546 120.500 -0.328 0.000 2.120 204 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 204 R C 2.410 178.634 176.300 -0.127 0.000 1.123 204 R CA 1.343 57.150 56.100 -0.489 0.000 0.975 204 R CB -0.586 29.214 30.300 -0.833 0.000 0.866 204 R HN 0.536 nan 8.270 nan 0.000 0.446 205 A N 0.641 123.412 122.820 -0.082 0.000 1.978 205 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 205 A C 2.195 179.801 177.584 0.037 0.000 1.170 205 A CA 1.737 53.769 52.037 -0.007 0.000 0.636 205 A CB -0.789 18.198 19.000 -0.022 0.000 0.810 205 A HN 0.466 nan 8.150 nan 0.000 0.448 206 G N -1.138 107.682 108.800 0.034 0.000 2.920 206 G HA2 0.342 4.301 3.960 -0.002 0.000 0.208 206 G HA3 0.342 4.301 3.960 -0.002 0.000 0.208 206 G C 0.367 175.357 174.900 0.150 0.000 1.159 206 G CA 0.098 45.245 45.100 0.078 0.000 0.784 206 G HN 0.427 nan 8.290 nan 0.000 0.535 207 I N 1.376 122.064 120.570 0.198 0.000 2.420 207 I HA 0.110 4.279 4.170 -0.002 0.000 0.282 207 I C 1.475 177.782 176.117 0.318 0.000 1.019 207 I CA -0.489 61.000 61.300 0.316 0.000 1.130 207 I CB 1.970 40.252 38.000 0.471 0.000 1.262 207 I HN 0.093 nan 8.210 nan 0.000 0.454 208 S N 2.366 118.209 115.700 0.238 0.000 2.399 208 S HA -0.162 4.307 4.470 -0.002 0.000 0.231 208 S C 1.834 176.533 174.600 0.165 0.000 1.022 208 S CA 1.479 59.784 58.200 0.175 0.000 0.983 208 S CB -0.151 63.127 63.200 0.129 0.000 0.803 208 S HN 0.617 nan 8.310 nan 0.000 0.480 209 S N 1.276 117.090 115.700 0.190 0.000 2.387 209 S HA -0.014 4.455 4.470 -0.002 0.000 0.230 209 S C 1.305 175.900 174.600 -0.008 0.000 1.035 209 S CA 1.509 59.785 58.200 0.126 0.000 1.014 209 S CB -0.615 62.690 63.200 0.176 0.000 0.836 209 S HN 0.610 nan 8.310 nan 0.000 0.466 210 F N 1.649 121.644 119.950 0.075 0.000 2.075 210 F HA -0.098 4.428 4.527 -0.002 0.000 0.297 210 F C 2.575 178.289 175.800 -0.144 0.000 1.113 210 F CA 1.025 58.976 58.000 -0.082 0.000 1.218 210 F CB -0.850 38.157 39.000 0.011 0.000 0.984 210 F HN 0.176 nan 8.300 nan 0.000 0.472 211 A N 0.029 122.927 122.820 0.130 0.000 1.902 211 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 211 A C 2.134 179.715 177.584 -0.005 0.000 1.181 211 A CA 1.446 53.515 52.037 0.053 0.000 0.623 211 A CB -1.132 17.904 19.000 0.060 0.000 0.818 211 A HN 0.414 nan 8.150 nan 0.000 0.443 212 L N -0.733 120.481 121.223 -0.014 0.000 2.376 212 L HA 0.081 4.420 4.340 -0.002 0.000 0.219 212 L C 1.548 178.358 176.870 -0.100 0.000 1.133 212 L CA 0.105 54.926 54.840 -0.033 0.000 0.816 212 L CB -0.588 41.473 42.059 0.005 0.000 0.933 212 L HN 0.406 nan 8.230 nan 0.000 0.449 213 A N 0.294 122.968 122.820 -0.243 0.000 2.287 213 A HA 0.134 4.453 4.320 -0.002 0.000 0.273 213 A C 0.398 177.837 177.584 -0.241 0.000 1.091 213 A CA -0.451 51.344 52.037 -0.403 0.000 0.817 213 A CB 0.126 18.400 19.000 -1.211 0.000 1.069 213 A HN 0.256 nan 8.150 nan 0.000 0.492 214 N N 0.670 119.271 118.700 -0.165 0.000 2.411 214 N HA -0.082 4.657 4.740 -0.002 0.000 0.265 214 N C 0.806 176.281 175.510 -0.059 0.000 1.266 214 N CA 0.513 53.526 53.050 -0.062 0.000 0.889 214 N CB 0.866 39.351 38.487 -0.003 0.000 1.069 214 N HN 0.799 nan 8.380 nan 0.000 0.476 215 Q N 3.060 122.850 119.800 -0.018 0.000 2.084 215 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 215 Q C 0.342 176.383 176.000 0.068 0.000 0.978 215 Q CA 1.440 57.256 55.803 0.021 0.000 0.844 215 Q CB 0.172 28.926 28.738 0.027 0.000 0.898 215 Q HN 0.623 nan 8.270 nan 0.000 0.426 216 D N 0.426 120.865 120.400 0.065 0.000 2.144 216 D HA -0.161 4.478 4.640 -0.002 0.000 0.199 216 D C 1.852 178.228 176.300 0.127 0.000 0.984 216 D CA 0.666 54.719 54.000 0.087 0.000 0.834 216 D CB -0.138 40.704 40.800 0.070 0.000 0.955 216 D HN 0.234 nan 8.370 nan 0.000 0.465 217 L N 0.642 121.943 121.223 0.131 0.000 1.994 217 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 217 L C 2.263 179.334 176.870 0.334 0.000 1.071 217 L CA 1.367 56.329 54.840 0.203 0.000 0.745 217 L CB -0.678 41.498 42.059 0.195 0.000 0.892 217 L HN -0.129 nan 8.230 nan 0.000 0.431 218 V N -0.064 120.036 119.914 0.310 0.000 2.282 218 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 218 V C 2.690 179.088 176.094 0.506 0.000 1.057 218 V CA 2.020 64.632 62.300 0.522 0.000 1.032 218 V CB -0.787 31.233 31.823 0.327 0.000 0.645 218 V HN 0.544 nan 8.190 nan 0.000 0.447 219 E N 0.330 120.713 120.200 0.304 0.000 2.077 219 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 219 E C 2.211 178.952 176.600 0.235 0.000 0.989 219 E CA 1.302 57.847 56.400 0.241 0.000 0.800 219 E CB -0.194 29.600 29.700 0.157 0.000 0.746 219 E HN 0.377 nan 8.360 nan 0.000 0.452 220 K N -0.466 120.066 120.400 0.219 0.000 2.097 220 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 220 K C 2.137 178.857 176.600 0.200 0.000 1.049 220 K CA 1.134 57.529 56.287 0.181 0.000 0.933 220 K CB -0.748 31.840 32.500 0.147 0.000 0.717 220 K HN 0.301 nan 8.250 nan 0.000 0.442 221 G N 1.674 110.632 108.800 0.263 0.000 2.440 221 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 221 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 221 G C 1.700 176.706 174.900 0.176 0.000 1.154 221 G CA 0.547 45.720 45.100 0.122 0.000 0.767 221 G HN 0.154 nan 8.290 nan 0.000 0.552 222 L N 0.040 121.519 121.223 0.428 0.000 2.046 222 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 222 L C 2.913 179.903 176.870 0.200 0.000 1.077 222 L CA 1.429 56.484 54.840 0.358 0.000 0.747 222 L CB -0.455 41.800 42.059 0.327 0.000 0.896 222 L HN 0.296 nan 8.230 nan 0.000 0.432 223 E N -0.129 120.179 120.200 0.179 0.000 2.051 223 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 223 E C 2.130 178.811 176.600 0.135 0.000 0.991 223 E CA 1.043 57.522 56.400 0.132 0.000 0.799 223 E CB -0.132 29.638 29.700 0.118 0.000 0.748 223 E HN 0.220 nan 8.360 nan 0.000 0.449 224 L N 0.779 122.106 121.223 0.174 0.000 2.056 224 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 224 L C 2.172 179.217 176.870 0.292 0.000 1.078 224 L CA 1.146 56.131 54.840 0.241 0.000 0.749 224 L CB -0.411 41.808 42.059 0.267 0.000 0.901 224 L HN 0.147 nan 8.230 nan 0.000 0.433 225 L N -1.065 120.241 121.223 0.138 0.000 2.017 225 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 225 L C 2.355 179.182 176.870 -0.071 0.000 1.073 225 L CA 2.406 57.108 54.840 -0.231 0.000 0.745 225 L CB -1.171 40.682 42.059 -0.343 0.000 0.894 225 L HN 0.319 nan 8.230 nan 0.000 0.432 226 T N -0.096 114.465 114.554 0.011 0.000 2.708 226 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 226 T C 1.900 176.616 174.700 0.026 0.000 1.037 226 T CA 1.441 63.547 62.100 0.010 0.000 1.146 226 T CB -0.591 68.300 68.868 0.037 0.000 0.865 226 T HN 0.525 nan 8.240 nan 0.000 0.435 227 A N 2.060 124.919 122.820 0.065 0.000 1.858 227 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 227 A C 2.137 179.774 177.584 0.088 0.000 1.190 227 A CA 1.835 53.916 52.037 0.073 0.000 0.617 227 A CB -0.787 18.267 19.000 0.089 0.000 0.827 227 A HN 0.341 nan 8.150 nan 0.000 0.443 228 D N -0.011 120.475 120.400 0.144 0.000 2.149 228 D HA -0.115 4.524 4.640 -0.002 0.000 0.198 228 D C 1.866 178.260 176.300 0.156 0.000 0.990 228 D CA 1.002 55.124 54.000 0.203 0.000 0.839 228 D CB -0.332 40.707 40.800 0.398 0.000 0.948 228 D HN 0.449 nan 8.370 nan 0.000 0.460 229 L N 0.472 121.723 121.223 0.045 0.000 2.141 229 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 229 L C 1.709 178.563 176.870 -0.027 0.000 1.094 229 L CA 0.774 55.581 54.840 -0.054 0.000 0.763 229 L CB -0.186 41.754 42.059 -0.200 0.000 0.908 229 L HN -0.020 nan 8.230 nan 0.000 0.437 230 N N 0.169 118.867 118.700 -0.004 0.000 2.424 230 N HA -0.067 4.672 4.740 -0.002 0.000 0.178 230 N C 0.841 176.358 175.510 0.012 0.000 1.060 230 N CA 0.631 53.679 53.050 -0.003 0.000 0.901 230 N CB -0.144 38.343 38.487 -0.000 0.000 0.979 230 N HN 0.459 nan 8.380 nan 0.000 0.451 231 N N -0.865 117.855 118.700 0.032 0.000 2.282 231 N HA 0.174 4.913 4.740 -0.002 0.000 0.240 231 N C 0.914 176.447 175.510 0.038 0.000 1.182 231 N CA 0.192 53.261 53.050 0.032 0.000 0.874 231 N CB 0.154 38.663 38.487 0.036 0.000 1.126 231 N HN 0.041 nan 8.380 nan 0.000 0.516 232 G N 0.387 109.216 108.800 0.048 0.000 2.196 232 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.268 232 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.268 232 G C 0.893 175.839 174.900 0.076 0.000 0.975 232 G CA 0.680 45.814 45.100 0.057 0.000 0.648 232 G HN 0.379 nan 8.290 nan 0.000 0.538 233 E N -0.882 119.374 120.200 0.094 0.000 2.106 233 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 233 E C 1.951 178.618 176.600 0.111 0.000 0.984 233 E CA 1.357 57.805 56.400 0.081 0.000 0.806 233 E CB -0.209 29.546 29.700 0.092 0.000 0.750 233 E HN 0.807 nan 8.360 nan 0.000 0.458 234 W N 1.486 122.817 121.300 0.051 0.000 2.355 234 W HA -0.154 4.505 4.660 -0.001 0.000 0.309 234 W C 2.063 178.606 176.519 0.040 0.000 1.206 234 W CA 1.467 58.885 57.345 0.121 0.000 1.284 234 W CB -0.289 29.177 29.460 0.010 0.000 1.145 234 W HN -0.052 nan 8.180 nan 0.000 0.502 235 I N 0.154 120.911 120.570 0.311 0.000 2.179 235 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 235 I C 2.737 178.818 176.117 -0.060 0.000 1.088 235 I CA 1.684 63.074 61.300 0.150 0.000 1.357 235 I CB -0.746 37.342 38.000 0.146 0.000 1.051 235 I HN -0.026 nan 8.210 nan 0.000 0.409 236 R N 1.327 121.787 120.500 -0.066 0.000 2.083 236 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 236 R C 2.245 178.397 176.300 -0.246 0.000 1.137 236 R CA 1.826 57.855 56.100 -0.118 0.000 0.951 236 R CB -0.028 30.220 30.300 -0.087 0.000 0.851 236 R HN 0.247 nan 8.270 nan 0.000 0.434 237 K N -1.463 118.685 120.400 -0.420 0.000 2.116 237 K HA -0.093 4.226 4.320 -0.002 0.000 0.203 237 K C 0.851 176.886 176.600 -0.941 0.000 1.052 237 K CA 1.307 57.120 56.287 -0.790 0.000 0.952 237 K CB 0.235 32.004 32.500 -1.219 0.000 0.729 237 K HN 0.262 nan 8.250 nan 0.000 0.446 238 Y N -2.056 117.923 120.300 -0.535 0.000 2.610 238 Y HA 0.281 4.830 4.550 -0.002 0.000 0.254 238 Y C 1.720 177.221 175.900 -0.665 0.000 1.110 238 Y CA -0.474 57.206 58.100 -0.699 0.000 1.238 238 Y CB 0.048 37.738 38.460 -1.284 0.000 1.322 238 Y HN -0.008 nan 8.280 nan 0.000 0.547 239 G N 0.676 109.267 108.800 -0.349 0.000 2.485 239 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.221 239 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.221 239 G C 1.518 176.380 174.900 -0.062 0.000 1.115 239 G CA 1.058 46.091 45.100 -0.111 0.000 0.751 239 G HN 0.234 nan 8.290 nan 0.000 0.567 240 E N 0.065 120.246 120.200 -0.031 0.000 2.265 240 E HA -0.072 4.277 4.350 -0.002 0.000 0.196 240 E C 2.277 178.911 176.600 0.055 0.000 0.996 240 E CA 0.180 56.611 56.400 0.053 0.000 0.832 240 E CB -0.164 29.612 29.700 0.127 0.000 0.756 240 E HN 0.579 nan 8.360 nan 0.000 0.491 241 I N 0.658 121.290 120.570 0.102 0.000 2.423 241 I HA -0.312 3.857 4.170 -0.002 0.000 0.254 241 I C 2.312 178.586 176.117 0.262 0.000 1.151 241 I CA 1.122 62.575 61.300 0.254 0.000 1.421 241 I CB -0.069 38.157 38.000 0.378 0.000 1.079 241 I HN 0.097 nan 8.210 nan 0.000 0.431 242 H N 0.106 119.173 119.070 -0.004 0.000 2.456 242 H HA -0.196 4.359 4.556 -0.002 0.000 0.296 242 H C 1.902 177.154 175.328 -0.127 0.000 1.079 242 H CA 1.838 57.825 56.048 -0.102 0.000 1.322 242 H CB 0.017 29.671 29.762 -0.179 0.000 1.388 242 H HN 0.442 nan 8.280 nan 0.000 0.538 243 H N -0.588 118.543 119.070 0.101 0.000 2.547 243 H HA 0.095 4.650 4.556 -0.002 0.000 0.272 243 H C 0.470 175.819 175.328 0.035 0.000 0.989 243 H CA 0.208 56.278 56.048 0.036 0.000 1.214 243 H CB -0.021 29.786 29.762 0.076 0.000 1.389 243 H HN 0.292 nan 8.280 nan 0.000 0.577 244 L N 1.916 123.258 121.223 0.198 0.000 2.331 244 L HA 0.043 4.382 4.340 -0.002 0.000 0.278 244 L C 1.268 178.301 176.870 0.271 0.000 1.106 244 L CA -0.340 54.644 54.840 0.240 0.000 0.824 244 L CB 1.146 43.384 42.059 0.298 0.000 1.142 244 L HN -0.029 nan 8.230 nan 0.000 0.443 245 Q N 2.121 122.046 119.800 0.208 0.000 2.269 245 Q HA 0.021 4.360 4.340 -0.002 0.000 0.201 245 Q C 0.036 176.295 176.000 0.432 0.000 0.946 245 Q CA 0.704 56.649 55.803 0.237 0.000 0.877 245 Q CB 0.266 29.096 28.738 0.153 0.000 0.963 245 Q HN 0.786 nan 8.270 nan 0.000 0.472 246 E N -1.051 119.353 120.200 0.339 0.000 2.412 246 E HA 0.661 5.010 4.350 -0.002 0.000 0.279 246 E C -1.219 175.299 176.600 -0.136 0.000 0.984 246 E CA -0.730 55.805 56.400 0.225 0.000 0.788 246 E CB 1.779 31.538 29.700 0.098 0.000 1.277 246 E HN -0.009 nan 8.360 nan 0.000 0.455 247 I N 0.760 121.070 120.570 -0.435 0.000 2.894 247 I HA 0.286 4.455 4.170 -0.002 0.000 0.302 247 I C -1.789 174.132 176.117 -0.328 0.000 1.188 247 I CA -0.858 60.112 61.300 -0.550 0.000 1.014 247 I CB 2.346 39.657 38.000 -1.148 0.000 1.242 247 I HN 0.639 nan 8.210 nan 0.000 0.430 248 D N 6.818 127.109 120.400 -0.181 0.000 2.359 248 D HA 0.376 5.015 4.640 -0.002 0.000 0.230 248 D C 0.081 176.374 176.300 -0.011 0.000 1.118 248 D CA 0.032 53.999 54.000 -0.055 0.000 0.844 248 D CB 0.799 41.591 40.800 -0.014 0.000 1.059 248 D HN 0.391 nan 8.370 nan 0.000 0.493 249 I N 2.501 123.129 120.570 0.096 0.000 3.816 249 I HA 0.255 4.424 4.170 -0.002 0.000 0.334 249 I C 1.424 177.583 176.117 0.069 0.000 1.551 249 I CA -0.399 60.990 61.300 0.150 0.000 1.153 249 I CB 0.286 38.453 38.000 0.278 0.000 1.197 249 I HN 0.629 nan 8.210 nan 0.000 0.439 250 G N 0.522 109.359 108.800 0.061 0.000 2.148 250 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 250 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 250 G C -0.022 174.858 174.900 -0.034 0.000 0.981 250 G CA -0.268 44.829 45.100 -0.006 0.000 0.670 250 G HN 0.387 nan 8.290 nan 0.000 0.528 251 Y N 0.774 121.144 120.300 0.115 0.000 2.377 251 Y HA 0.641 5.190 4.550 -0.001 0.000 0.330 251 Y C 1.178 177.125 175.900 0.078 0.000 1.108 251 Y CA -0.156 58.008 58.100 0.107 0.000 1.308 251 Y CB 0.743 39.293 38.460 0.151 0.000 1.216 251 Y HN 0.064 nan 8.280 nan 0.000 0.518 252 R N 2.929 123.507 120.500 0.130 0.000 2.604 252 R HA 0.326 4.665 4.340 -0.002 0.000 0.281 252 R C -1.821 174.468 176.300 -0.018 0.000 1.020 252 R CA -1.195 54.960 56.100 0.091 0.000 0.899 252 R CB 1.558 31.900 30.300 0.071 0.000 1.205 252 R HN 0.521 nan 8.270 nan 0.000 0.450 253 F N 2.799 122.869 119.950 0.200 0.000 2.411 253 F HA 0.441 4.967 4.527 -0.002 0.000 0.355 253 F C 0.910 176.851 175.800 0.236 0.000 1.117 253 F CA -0.272 57.845 58.000 0.195 0.000 1.139 253 F CB 0.762 39.876 39.000 0.191 0.000 1.120 253 F HN 0.202 nan 8.300 nan 0.000 0.493 254 I N 5.327 126.092 120.570 0.324 0.000 2.359 254 I HA 0.340 4.509 4.170 -0.002 0.000 0.294 254 I C -1.040 175.218 176.117 0.235 0.000 0.987 254 I CA -0.916 60.472 61.300 0.147 0.000 1.225 254 I CB 1.191 39.206 38.000 0.026 0.000 1.366 254 I HN 0.524 nan 8.210 nan 0.000 0.466 255 Y N 2.380 122.695 120.300 0.025 0.000 2.552 255 Y HA 0.558 5.107 4.550 -0.001 0.000 0.337 255 Y C -0.328 175.553 175.900 -0.032 0.000 1.094 255 Y CA -1.427 56.671 58.100 -0.003 0.000 1.028 255 Y CB 0.427 38.891 38.460 0.006 0.000 1.321 255 Y HN 0.561 nan 8.280 nan 0.000 0.456 256 T N 0.029 114.626 114.554 0.071 0.000 2.899 256 T HA 0.645 4.994 4.350 -0.002 0.000 0.295 256 T C 0.066 174.825 174.700 0.099 0.000 1.033 256 T CA 0.168 62.272 62.100 0.007 0.000 1.084 256 T CB 1.257 70.122 68.868 -0.006 0.000 0.979 256 T HN 1.085 nan 8.240 nan 0.000 0.532 257 T N -0.155 114.418 114.554 0.032 0.000 2.865 257 T HA 0.620 4.969 4.350 -0.002 0.000 0.294 257 T C 0.465 175.176 174.700 0.019 0.000 1.119 257 T CA -1.245 60.889 62.100 0.057 0.000 1.007 257 T CB 0.626 69.527 68.868 0.055 0.000 1.225 257 T HN 0.641 nan 8.240 nan 0.000 0.515 258 L N 0.000 121.236 121.223 0.022 0.000 2.949 258 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 258 L CA 0.000 54.846 54.840 0.009 0.000 0.813 258 L CB 0.000 42.065 42.059 0.011 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502