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 1dmx_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGY FFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENYKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGPFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.915 174.900 0.026 0.000 0.946 25 G CA 0.000 45.115 45.100 0.025 0.000 0.502 26 T N -0.612 113.963 114.554 0.035 0.000 3.021 26 T HA 0.155 4.505 4.350 0.000 0.000 0.245 26 T C 1.234 175.963 174.700 0.048 0.000 1.028 26 T CA 0.220 62.341 62.100 0.034 0.000 1.139 26 T CB 0.277 69.167 68.868 0.036 0.000 0.884 26 T HN 0.376 nan 8.240 nan 0.000 0.457 27 R N 1.911 122.456 120.500 0.075 0.000 3.752 27 R HA 0.343 4.683 4.340 0.000 0.000 0.291 27 R C -0.380 176.005 176.300 0.141 0.000 1.433 27 R CA -0.328 55.843 56.100 0.118 0.000 1.518 27 R CB 0.363 30.755 30.300 0.153 0.000 1.413 27 R HN 0.317 nan 8.270 nan 0.000 0.676 28 Q N 0.442 120.297 119.800 0.092 0.000 2.221 28 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 28 Q C -0.139 175.906 176.000 0.075 0.000 0.940 28 Q CA -0.024 55.831 55.803 0.088 0.000 0.896 28 Q CB 2.178 30.940 28.738 0.041 0.000 1.226 28 Q HN 0.180 nan 8.270 nan 0.000 0.463 29 S N 1.470 117.212 115.700 0.070 0.000 2.667 29 S HA 0.669 5.139 4.470 0.000 0.000 0.292 29 S C -2.445 172.083 174.600 -0.119 0.000 1.126 29 S CA -1.127 57.037 58.200 -0.060 0.000 0.881 29 S CB 2.154 65.304 63.200 -0.084 0.000 1.132 29 S HN 0.452 nan 8.310 nan 0.000 0.492 30 P HA 0.505 nan 4.420 nan 0.000 0.277 30 P C -0.918 176.116 177.300 -0.442 0.000 1.271 30 P CA -0.504 62.196 63.100 -0.668 0.000 0.795 30 P CB 0.422 31.662 31.700 -0.767 0.000 1.101 31 I N -3.409 116.868 120.570 -0.489 0.000 3.239 31 I HA 0.619 4.789 4.170 0.000 0.000 0.314 31 I C -0.585 175.444 176.117 -0.147 0.000 1.126 31 I CA -1.330 59.802 61.300 -0.280 0.000 0.973 31 I CB 1.837 39.607 38.000 -0.383 0.000 1.252 31 I HN 0.047 nan 8.210 nan 0.000 0.463 32 N N 2.384 121.010 118.700 -0.124 0.000 2.426 32 N HA 0.426 5.166 4.740 0.000 0.000 0.257 32 N C -1.083 174.357 175.510 -0.116 0.000 1.002 32 N CA -0.481 52.521 53.050 -0.079 0.000 0.942 32 N CB 0.691 39.133 38.487 -0.077 0.000 1.112 32 N HN 0.655 nan 8.380 nan 0.000 0.499 33 I N 3.193 123.682 120.570 -0.135 0.000 2.347 33 I HA 0.084 4.254 4.170 0.000 0.000 0.294 33 I C 0.197 176.168 176.117 -0.243 0.000 1.090 33 I CA -0.130 60.990 61.300 -0.300 0.000 1.314 33 I CB 0.223 37.843 38.000 -0.634 0.000 1.423 33 I HN 0.337 nan 8.210 nan 0.000 0.503 34 Q N 5.479 125.196 119.800 -0.139 0.000 2.316 34 Q HA 0.115 4.455 4.340 0.000 0.000 0.264 34 Q C 0.467 176.524 176.000 0.096 0.000 0.987 34 Q CA -0.614 55.184 55.803 -0.009 0.000 0.852 34 Q CB 2.177 30.905 28.738 -0.016 0.000 1.287 34 Q HN 0.734 nan 8.270 nan 0.000 0.448 35 W N 4.624 125.934 121.300 0.017 0.000 2.341 35 W HA -0.241 4.419 4.660 0.000 0.000 0.283 35 W C 1.253 177.814 176.519 0.071 0.000 1.215 35 W CA 1.711 59.122 57.345 0.110 0.000 1.211 35 W CB 0.377 29.932 29.460 0.158 0.000 1.131 35 W HN 0.695 nan 8.180 nan 0.000 0.552 36 K N -0.328 120.036 120.400 -0.059 0.000 2.365 36 K HA -0.136 4.184 4.320 0.000 0.000 0.199 36 K C 1.050 177.539 176.600 -0.185 0.000 1.045 36 K CA 1.793 57.981 56.287 -0.165 0.000 0.962 36 K CB -0.394 32.070 32.500 -0.059 0.000 0.759 36 K HN -0.022 nan 8.250 nan 0.000 0.469 37 D N 0.755 121.071 120.400 -0.141 0.000 2.367 37 D HA 0.048 4.688 4.640 0.000 0.000 0.207 37 D C -0.247 175.978 176.300 -0.125 0.000 1.034 37 D CA 0.181 54.111 54.000 -0.116 0.000 0.861 37 D CB 0.521 41.270 40.800 -0.085 0.000 0.943 37 D HN 0.111 nan 8.370 nan 0.000 0.515 38 S N 0.678 116.267 115.700 -0.185 0.000 2.531 38 S HA 0.245 4.716 4.470 0.000 0.000 0.279 38 S C 0.005 174.433 174.600 -0.286 0.000 1.305 38 S CA -0.459 57.652 58.200 -0.148 0.000 1.058 38 S CB 2.331 65.525 63.200 -0.010 0.000 0.899 38 S HN 0.036 nan 8.310 nan 0.000 0.493 39 V N 5.375 125.222 119.914 -0.110 0.000 2.443 39 V HA 0.444 4.564 4.120 0.000 0.000 0.293 39 V C -1.208 174.878 176.094 -0.014 0.000 1.021 39 V CA -0.961 61.284 62.300 -0.091 0.000 0.848 39 V CB 1.106 32.891 31.823 -0.062 0.000 0.998 39 V HN 0.833 nan 8.190 nan 0.000 0.424 40 Y N 5.718 125.939 120.300 -0.132 0.000 2.569 40 Y HA 0.384 4.934 4.550 0.000 0.000 0.332 40 Y C 0.177 176.029 175.900 -0.080 0.000 1.120 40 Y CA -0.078 57.948 58.100 -0.123 0.000 1.416 40 Y CB 0.757 39.166 38.460 -0.085 0.000 1.210 40 Y HN 0.795 nan 8.280 nan 0.000 0.528 41 D N 9.249 129.369 120.400 -0.467 0.000 2.473 41 D HA 0.227 4.868 4.640 0.000 0.000 0.226 41 D C -2.131 173.736 176.300 -0.722 0.000 1.089 41 D CA -2.223 51.503 54.000 -0.457 0.000 0.883 41 D CB 1.438 42.117 40.800 -0.202 0.000 1.029 41 D HN 0.433 nan 8.370 nan 0.000 0.517 42 P HA -0.014 nan 4.420 nan 0.000 0.249 42 P C 0.717 177.867 177.300 -0.249 0.000 1.241 42 P CA 0.265 62.988 63.100 -0.629 0.000 0.781 42 P CB 0.626 32.074 31.700 -0.420 0.000 1.088 43 Q N -0.512 119.165 119.800 -0.205 0.000 2.319 43 Q HA 0.218 4.559 4.340 0.000 0.000 0.202 43 Q C 0.639 176.602 176.000 -0.062 0.000 0.896 43 Q CA 0.028 55.770 55.803 -0.100 0.000 0.942 43 Q CB -0.345 28.346 28.738 -0.079 0.000 1.083 43 Q HN 0.258 nan 8.270 nan 0.000 0.510 44 L N 1.295 122.475 121.223 -0.072 0.000 2.410 44 L HA 0.287 4.627 4.340 0.000 0.000 0.273 44 L C 0.242 177.125 176.870 0.022 0.000 1.144 44 L CA -0.735 54.103 54.840 -0.003 0.000 0.863 44 L CB 0.613 42.687 42.059 0.026 0.000 1.140 44 L HN 0.128 nan 8.230 nan 0.000 0.463 45 A N 7.315 130.154 122.820 0.031 0.000 2.406 45 A HA 0.435 4.755 4.320 0.000 0.000 0.243 45 A C -2.106 175.508 177.584 0.050 0.000 1.082 45 A CA -1.092 50.962 52.037 0.028 0.000 0.786 45 A CB -0.385 18.623 19.000 0.014 0.000 1.029 45 A HN 0.529 nan 8.150 nan 0.000 0.495 46 P HA 0.111 nan 4.420 nan 0.000 0.268 46 P C -0.827 176.483 177.300 0.017 0.000 1.205 46 P CA -0.080 63.046 63.100 0.042 0.000 0.771 46 P CB 0.491 32.203 31.700 0.020 0.000 0.858 47 L N 4.285 125.517 121.223 0.015 0.000 2.268 47 L HA 0.298 4.638 4.340 0.000 0.000 0.289 47 L C 0.323 177.132 176.870 -0.102 0.000 1.064 47 L CA -0.356 54.439 54.840 -0.076 0.000 0.824 47 L CB 0.034 41.996 42.059 -0.161 0.000 1.202 47 L HN 0.203 nan 8.230 nan 0.000 0.433 48 R N 3.221 123.653 120.500 -0.112 0.000 2.254 48 R HA 0.632 4.972 4.340 0.000 0.000 0.318 48 R C -1.111 175.070 176.300 -0.198 0.000 1.031 48 R CA -0.253 55.773 56.100 -0.123 0.000 0.905 48 R CB 1.437 31.685 30.300 -0.085 0.000 1.050 48 R HN 0.430 nan 8.270 nan 0.000 0.456 49 V N 2.665 122.436 119.914 -0.239 0.000 2.483 49 V HA 0.515 4.635 4.120 0.000 0.000 0.297 49 V C -0.967 174.868 176.094 -0.432 0.000 1.027 49 V CA -0.595 61.461 62.300 -0.406 0.000 0.855 49 V CB 1.824 33.413 31.823 -0.390 0.000 0.995 49 V HN 0.919 nan 8.190 nan 0.000 0.424 50 S N 4.580 119.965 115.700 -0.525 0.000 2.750 50 S HA 0.718 5.189 4.470 0.000 0.000 0.276 50 S C -1.417 172.973 174.600 -0.351 0.000 1.165 50 S CA -0.714 57.276 58.200 -0.350 0.000 1.047 50 S CB 0.792 63.897 63.200 -0.157 0.000 1.056 50 S HN 0.403 nan 8.310 nan 0.000 0.481 51 Y N 1.125 121.413 120.300 -0.021 0.000 2.387 51 Y HA 0.530 5.080 4.550 0.000 0.000 0.336 51 Y C 0.303 176.219 175.900 0.026 0.000 1.067 51 Y CA -1.133 56.958 58.100 -0.016 0.000 1.114 51 Y CB 0.999 39.416 38.460 -0.072 0.000 1.208 51 Y HN 0.703 nan 8.280 nan 0.000 0.458 52 D N 1.988 122.530 120.400 0.237 0.000 2.453 52 D HA 0.274 4.914 4.640 0.000 0.000 0.223 52 D C 0.943 177.395 176.300 0.253 0.000 1.183 52 D CA 0.080 54.195 54.000 0.191 0.000 0.933 52 D CB 0.885 41.789 40.800 0.174 0.000 1.038 52 D HN 0.690 nan 8.370 nan 0.000 0.513 53 A N 3.973 126.924 122.820 0.219 0.000 1.997 53 A HA -0.172 4.148 4.320 0.000 0.000 0.221 53 A C 2.131 179.869 177.584 0.256 0.000 1.172 53 A CA 1.890 54.078 52.037 0.252 0.000 0.645 53 A CB -0.566 18.516 19.000 0.137 0.000 0.813 53 A HN 0.642 nan 8.150 nan 0.000 0.454 54 A N 0.158 123.092 122.820 0.189 0.000 2.125 54 A HA 0.004 4.324 4.320 0.000 0.000 0.219 54 A C 2.168 179.850 177.584 0.162 0.000 1.156 54 A CA 1.761 53.888 52.037 0.150 0.000 0.671 54 A CB -0.771 18.297 19.000 0.113 0.000 0.794 54 A HN 1.048 nan 8.150 nan 0.000 0.459 55 S N -1.822 114.024 115.700 0.244 0.000 2.650 55 S HA 0.069 4.539 4.470 0.000 0.000 0.219 55 S C 0.565 175.272 174.600 0.177 0.000 0.960 55 S CA 0.055 58.408 58.200 0.256 0.000 0.925 55 S CB -1.441 61.960 63.200 0.334 0.000 0.775 55 S HN 0.477 nan 8.310 nan 0.000 0.525 56 C N 2.774 122.079 119.300 0.009 0.000 2.632 56 C HA 0.457 4.917 4.460 0.000 0.000 0.415 56 C C 1.654 176.504 174.990 -0.233 0.000 1.332 56 C CA -0.497 58.234 59.018 -0.479 0.000 1.874 56 C CB -0.060 27.478 27.740 -0.336 0.000 2.596 56 C HN 0.553 nan 8.230 nan 0.000 0.590 57 R N 2.836 123.166 120.500 -0.283 0.000 2.107 57 R HA 0.256 4.596 4.340 0.000 0.000 0.195 57 R C -0.453 175.892 176.300 0.075 0.000 1.214 57 R CA 0.900 56.979 56.100 -0.035 0.000 1.129 57 R CB -0.298 30.055 30.300 0.088 0.000 1.045 57 R HN 0.862 nan 8.270 nan 0.000 0.489 58 Y N -1.582 118.634 120.300 -0.140 0.000 2.689 58 Y HA 0.693 5.243 4.550 0.000 0.000 0.333 58 Y C -1.206 174.673 175.900 -0.035 0.000 1.190 58 Y CA -1.607 56.444 58.100 -0.082 0.000 1.063 58 Y CB 1.050 39.473 38.460 -0.062 0.000 1.294 58 Y HN -0.075 nan 8.280 nan 0.000 0.466 59 L N 3.501 124.815 121.223 0.151 0.000 2.381 59 L HA 0.638 4.978 4.340 0.000 0.000 0.274 59 L C -1.607 175.492 176.870 0.381 0.000 0.988 59 L CA -0.439 54.475 54.840 0.122 0.000 0.824 59 L CB 1.263 43.303 42.059 -0.031 0.000 1.263 59 L HN 0.888 nan 8.230 nan 0.000 0.410 60 W N 3.227 124.598 121.300 0.119 0.000 3.029 60 W HA 0.443 5.103 4.660 0.000 0.000 0.339 60 W C -1.573 175.064 176.519 0.197 0.000 1.198 60 W CA -1.177 56.275 57.345 0.177 0.000 1.148 60 W CB 0.975 30.598 29.460 0.271 0.000 1.451 60 W HN 0.449 nan 8.180 nan 0.000 0.564 61 N N 1.561 120.436 118.700 0.292 0.000 2.426 61 N HA 0.101 4.841 4.740 0.000 0.000 0.257 61 N C 1.068 176.608 175.510 0.051 0.000 1.002 61 N CA 0.365 53.489 53.050 0.123 0.000 0.942 61 N CB 1.565 40.146 38.487 0.157 0.000 1.112 61 N HN 0.524 nan 8.380 nan 0.000 0.499 62 T N 0.651 115.033 114.554 -0.287 0.000 3.023 62 T HA 0.159 4.509 4.350 0.000 0.000 0.266 62 T C 1.229 175.923 174.700 -0.011 0.000 1.093 62 T CA 1.085 62.940 62.100 -0.409 0.000 1.129 62 T CB -0.036 68.490 68.868 -0.570 0.000 0.899 62 T HN 0.621 nan 8.240 nan 0.000 0.491 63 G N -0.452 108.386 108.800 0.063 0.000 2.253 63 G HA2 -0.249 3.711 3.960 0.000 0.000 0.209 63 G HA3 -0.249 3.711 3.960 0.000 0.000 0.209 63 G C 0.455 175.523 174.900 0.280 0.000 0.997 63 G CA 0.397 45.600 45.100 0.172 0.000 0.640 63 G HN 0.487 nan 8.290 nan 0.000 0.496 64 Y N 0.887 121.113 120.300 -0.123 0.000 2.576 64 Y HA 0.590 5.141 4.550 0.000 0.000 0.282 64 Y C 0.889 176.609 175.900 -0.300 0.000 1.139 64 Y CA 0.777 58.743 58.100 -0.223 0.000 1.265 64 Y CB 0.335 38.368 38.460 -0.712 0.000 1.376 64 Y HN 0.482 nan 8.280 nan 0.000 0.511 65 F N -0.971 118.875 119.950 -0.173 0.000 2.894 65 F HA 0.539 5.066 4.527 0.000 0.000 0.332 65 F C -1.202 174.567 175.800 -0.052 0.000 1.192 65 F CA -3.027 54.816 58.000 -0.261 0.000 0.980 65 F CB -0.178 38.499 39.000 -0.539 0.000 1.448 65 F HN -0.155 nan 8.300 nan 0.000 0.514 66 F N 0.509 120.678 119.950 0.364 0.000 2.450 66 F HA 0.786 5.314 4.527 0.000 0.000 0.332 66 F C -0.759 174.959 175.800 -0.136 0.000 1.093 66 F CA -0.930 57.076 58.000 0.009 0.000 1.003 66 F CB 1.679 40.618 39.000 -0.102 0.000 1.151 66 F HN 0.700 nan 8.300 nan 0.000 0.474 67 Q N 2.988 122.654 119.800 -0.224 0.000 2.323 67 Q HA 0.598 4.939 4.340 0.000 0.000 0.271 67 Q C -1.961 173.907 176.000 -0.221 0.000 1.048 67 Q CA -0.978 54.613 55.803 -0.355 0.000 0.792 67 Q CB 2.570 31.053 28.738 -0.425 0.000 1.280 67 Q HN 0.813 nan 8.270 nan 0.000 0.441 68 V N 3.335 122.985 119.914 -0.441 0.000 2.406 68 V HA 0.274 4.395 4.120 0.000 0.000 0.272 68 V C -0.172 175.697 176.094 -0.375 0.000 1.043 68 V CA -0.456 61.544 62.300 -0.499 0.000 0.915 68 V CB 1.213 32.480 31.823 -0.927 0.000 0.988 68 V HN 0.751 nan 8.190 nan 0.000 0.466 69 E N 3.337 123.264 120.200 -0.455 0.000 2.231 69 E HA 0.641 4.991 4.350 0.000 0.000 0.277 69 E C -1.231 175.094 176.600 -0.458 0.000 0.999 69 E CA -0.225 55.922 56.400 -0.421 0.000 0.827 69 E CB 1.083 30.254 29.700 -0.882 0.000 1.101 69 E HN 0.430 nan 8.360 nan 0.000 0.393 70 F N 0.964 120.828 119.950 -0.142 0.000 2.575 70 F HA 0.280 4.807 4.527 0.000 0.000 0.330 70 F C 0.076 175.881 175.800 0.008 0.000 1.056 70 F CA -0.926 57.056 58.000 -0.031 0.000 0.964 70 F CB 1.288 40.298 39.000 0.017 0.000 1.258 70 F HN 0.278 nan 8.300 nan 0.000 0.484 71 D N 1.371 121.922 120.400 0.251 0.000 2.380 71 D HA 0.090 4.730 4.640 0.000 0.000 0.230 71 D C 0.178 176.621 176.300 0.238 0.000 1.154 71 D CA -0.210 53.906 54.000 0.194 0.000 0.859 71 D CB 0.618 41.514 40.800 0.160 0.000 1.045 71 D HN 0.546 nan 8.370 nan 0.000 0.495 72 D N 1.279 121.826 120.400 0.245 0.000 2.336 72 D HA -0.057 4.583 4.640 0.000 0.000 0.229 72 D C 0.761 177.235 176.300 0.290 0.000 1.061 72 D CA -0.051 54.137 54.000 0.314 0.000 0.875 72 D CB -0.001 41.100 40.800 0.502 0.000 0.904 72 D HN 0.078 nan 8.370 nan 0.000 0.525 73 S N -0.470 115.361 115.700 0.218 0.000 2.555 73 S HA -0.032 4.438 4.470 0.000 0.000 0.230 73 S C 0.767 175.449 174.600 0.137 0.000 0.978 73 S CA -0.170 58.136 58.200 0.176 0.000 0.934 73 S CB -0.355 62.927 63.200 0.137 0.000 0.766 73 S HN 0.432 nan 8.310 nan 0.000 0.533 74 C N 3.492 122.879 119.300 0.144 0.000 2.227 74 C HA 0.217 4.677 4.460 0.000 0.000 0.333 74 C C 1.259 176.305 174.990 0.095 0.000 1.145 74 C CA -0.842 58.242 59.018 0.111 0.000 1.643 74 C CB -0.998 26.820 27.740 0.129 0.000 2.185 74 C HN 0.510 nan 8.230 nan 0.000 0.497 75 E N 1.684 121.906 120.200 0.037 0.000 2.428 75 E HA -0.118 4.232 4.350 0.000 0.000 0.199 75 E C 0.617 177.128 176.600 -0.148 0.000 1.172 75 E CA 0.730 57.108 56.400 -0.037 0.000 0.941 75 E CB 0.099 29.753 29.700 -0.077 0.000 1.001 75 E HN 0.869 nan 8.360 nan 0.000 0.501 76 D N -1.460 118.926 120.400 -0.024 0.000 2.626 76 D HA -0.035 4.605 4.640 0.000 0.000 0.274 76 D C 0.705 177.074 176.300 0.115 0.000 1.045 76 D CA -0.314 53.662 54.000 -0.041 0.000 0.925 76 D CB 0.024 40.817 40.800 -0.012 0.000 1.260 76 D HN -0.126 nan 8.370 nan 0.000 0.490 77 S N -0.188 115.615 115.700 0.172 0.000 2.443 77 S HA 0.566 5.036 4.470 0.000 0.000 0.284 77 S C 0.157 174.917 174.600 0.267 0.000 1.206 77 S CA 0.352 58.684 58.200 0.219 0.000 1.074 77 S CB -0.046 63.292 63.200 0.231 0.000 0.963 77 S HN 0.567 nan 8.310 nan 0.000 0.501 78 G N 3.652 112.549 108.800 0.161 0.000 2.367 78 G HA2 0.292 4.252 3.960 0.000 0.000 0.272 78 G HA3 0.292 4.252 3.960 0.000 0.000 0.272 78 G C -1.299 173.429 174.900 -0.287 0.000 1.271 78 G CA -0.233 44.869 45.100 0.004 0.000 0.893 78 G HN 1.042 nan 8.290 nan 0.000 0.485 79 I N -3.046 117.232 120.570 -0.486 0.000 3.042 79 I HA 0.945 5.115 4.170 0.000 0.000 0.310 79 I C -0.441 175.505 176.117 -0.285 0.000 1.117 79 I CA -1.056 59.989 61.300 -0.425 0.000 1.003 79 I CB 2.066 39.715 38.000 -0.586 0.000 1.228 79 I HN 0.778 nan 8.210 nan 0.000 0.443 80 S N 0.429 116.024 115.700 -0.176 0.000 2.611 80 S HA 0.848 5.318 4.470 0.000 0.000 0.268 80 S C -0.372 174.170 174.600 -0.096 0.000 1.156 80 S CA 0.338 58.497 58.200 -0.069 0.000 0.817 80 S CB 1.437 64.656 63.200 0.032 0.000 1.122 80 S HN 1.889 nan 8.310 nan 0.000 0.466 81 G N 0.681 109.448 108.800 -0.055 0.000 2.627 81 G HA2 0.384 4.344 3.960 0.000 0.000 0.214 81 G HA3 0.384 4.344 3.960 0.000 0.000 0.214 81 G C 0.887 175.752 174.900 -0.058 0.000 1.331 81 G CA 0.341 45.414 45.100 -0.046 0.000 0.891 81 G HN 2.288 nan 8.290 nan 0.000 0.539 82 G N -0.497 108.299 108.800 -0.007 0.000 2.614 82 G HA2 -0.054 3.906 3.960 0.000 0.000 0.303 82 G HA3 -0.054 3.906 3.960 0.000 0.000 0.303 82 G C -0.356 174.569 174.900 0.041 0.000 1.270 82 G CA 1.631 46.764 45.100 0.054 0.000 0.988 82 G HN 1.593 nan 8.290 nan 0.000 0.551 83 P HA 0.256 nan 4.420 nan 0.000 0.257 83 P C 0.514 177.801 177.300 -0.022 0.000 1.281 83 P CA 0.190 63.302 63.100 0.019 0.000 0.826 83 P CB -0.105 31.624 31.700 0.047 0.000 1.237 84 L N -0.737 120.453 121.223 -0.054 0.000 2.375 84 L HA 0.452 4.793 4.340 0.000 0.000 0.271 84 L C 1.929 178.839 176.870 0.067 0.000 1.107 84 L CA -0.462 54.374 54.840 -0.007 0.000 0.806 84 L CB 0.723 42.744 42.059 -0.064 0.000 1.146 84 L HN -0.133 nan 8.230 nan 0.000 0.447 85 G N 1.495 110.372 108.800 0.128 0.000 2.880 85 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 85 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 85 G C 0.370 175.313 174.900 0.071 0.000 1.157 85 G CA 0.042 45.191 45.100 0.081 0.000 0.779 85 G HN 0.849 nan 8.290 nan 0.000 0.539 86 N N -2.052 116.720 118.700 0.120 0.000 3.496 86 N HA 0.013 4.754 4.740 0.000 0.000 0.331 86 N C -1.574 174.022 175.510 0.144 0.000 1.532 86 N CA -0.750 52.349 53.050 0.081 0.000 0.863 86 N CB 0.388 38.877 38.487 0.003 0.000 1.927 86 N HN -0.052 nan 8.380 nan 0.000 0.529 87 H N -0.186 118.866 119.070 -0.029 0.000 2.610 87 H HA 0.239 4.795 4.556 0.000 0.000 0.336 87 H C -1.214 174.055 175.328 -0.099 0.000 1.087 87 H CA 0.476 56.500 56.048 -0.041 0.000 1.405 87 H CB 0.411 30.111 29.762 -0.103 0.000 1.460 87 H HN 0.381 nan 8.280 nan 0.000 0.538 88 Y N 3.681 123.589 120.300 -0.654 0.000 2.331 88 Y HA 0.271 4.822 4.550 0.000 0.000 0.334 88 Y C 0.301 175.845 175.900 -0.595 0.000 0.960 88 Y CA -0.789 57.027 58.100 -0.474 0.000 1.130 88 Y CB 1.072 39.367 38.460 -0.274 0.000 1.164 88 Y HN 0.534 nan 8.280 nan 0.000 0.458 89 R N 2.886 123.117 120.500 -0.449 0.000 2.267 89 R HA 0.272 4.612 4.340 0.000 0.000 0.319 89 R C -0.682 175.646 176.300 0.046 0.000 1.067 89 R CA -0.698 55.248 56.100 -0.258 0.000 0.936 89 R CB 0.499 30.532 30.300 -0.444 0.000 1.006 89 R HN 0.559 nan 8.270 nan 0.000 0.452 90 L N 3.283 124.599 121.223 0.155 0.000 2.525 90 L HA -0.049 4.291 4.340 0.000 0.000 0.278 90 L C 0.857 177.738 176.870 0.018 0.000 1.218 90 L CA 0.990 55.815 54.840 -0.025 0.000 0.878 90 L CB 0.585 42.518 42.059 -0.209 0.000 1.127 90 L HN 0.586 nan 8.230 nan 0.000 0.492 91 K N 2.027 122.387 120.400 -0.067 0.000 2.354 91 K HA 0.285 4.605 4.320 0.000 0.000 0.210 91 K C -0.551 176.046 176.600 -0.005 0.000 1.184 91 K CA 0.810 57.063 56.287 -0.056 0.000 0.880 91 K CB 0.422 32.700 32.500 -0.369 0.000 1.328 91 K HN 0.833 nan 8.250 nan 0.000 0.466 92 Q N -1.410 118.356 119.800 -0.056 0.000 2.782 92 Q HA 0.476 4.817 4.340 0.000 0.000 0.308 92 Q C -1.391 174.628 176.000 0.032 0.000 0.883 92 Q CA -1.071 54.774 55.803 0.071 0.000 0.755 92 Q CB 1.273 30.030 28.738 0.033 0.000 1.454 92 Q HN 0.079 nan 8.270 nan 0.000 0.452 93 F N -1.367 118.511 119.950 -0.121 0.000 2.635 93 F HA 0.792 5.319 4.527 0.000 0.000 0.314 93 F C -1.431 174.078 175.800 -0.485 0.000 1.119 93 F CA -0.590 57.176 58.000 -0.389 0.000 1.000 93 F CB 1.425 40.201 39.000 -0.374 0.000 1.278 93 F HN 0.827 nan 8.300 nan 0.000 0.446 94 H N 0.612 119.401 119.070 -0.468 0.000 2.960 94 H HA 0.723 5.279 4.556 0.000 0.000 0.303 94 H C -1.963 172.806 175.328 -0.931 0.000 1.412 94 H CA -1.214 54.306 56.048 -0.880 0.000 1.227 94 H CB 2.049 30.911 29.762 -1.500 0.000 1.912 94 H HN 0.612 nan 8.280 nan 0.000 0.583 95 F N -0.498 119.048 119.950 -0.674 0.000 2.611 95 F HA 0.454 4.981 4.527 0.000 0.000 0.324 95 F C 0.069 175.750 175.800 -0.198 0.000 1.061 95 F CA -0.658 57.204 58.000 -0.230 0.000 0.954 95 F CB 1.954 40.978 39.000 0.039 0.000 1.301 95 F HN 0.398 nan 8.300 nan 0.000 0.482 96 H N 0.352 119.690 119.070 0.447 0.000 2.667 96 H HA 0.344 4.900 4.556 0.000 0.000 0.353 96 H C -1.539 174.067 175.328 0.463 0.000 1.072 96 H CA -0.890 55.318 56.048 0.266 0.000 1.214 96 H CB 2.069 31.979 29.762 0.247 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.771 123.313 121.300 0.403 0.000 3.047 97 W HA 0.709 5.369 4.660 0.000 0.000 0.341 97 W C -0.714 175.996 176.519 0.318 0.000 1.225 97 W CA -1.315 56.211 57.345 0.301 0.000 1.150 97 W CB 0.543 30.165 29.460 0.269 0.000 1.470 97 W HN 0.683 nan 8.180 nan 0.000 0.578 98 G N -0.663 108.336 108.800 0.332 0.000 2.820 98 G HA2 0.525 4.486 3.960 0.000 0.000 0.291 98 G HA3 0.525 4.486 3.960 0.000 0.000 0.291 98 G C 0.021 174.955 174.900 0.056 0.000 1.323 98 G CA -0.603 44.604 45.100 0.178 0.000 1.055 98 G HN 1.120 nan 8.290 nan 0.000 0.520 99 A N -1.203 121.579 122.820 -0.064 0.000 2.167 99 A HA 0.413 4.734 4.320 0.000 0.000 0.214 99 A C 1.377 178.816 177.584 -0.242 0.000 1.151 99 A CA 1.769 53.786 52.037 -0.033 0.000 0.735 99 A CB -0.551 18.534 19.000 0.141 0.000 0.802 99 A HN 1.298 nan 8.150 nan 0.000 0.467 100 T N -4.929 109.245 114.554 -0.633 0.000 2.865 100 T HA 0.428 4.778 4.350 0.000 0.000 0.294 100 T C -0.747 173.664 174.700 -0.482 0.000 1.119 100 T CA -0.501 61.283 62.100 -0.527 0.000 1.007 100 T CB 1.240 69.756 68.868 -0.587 0.000 1.225 100 T HN -0.056 nan 8.240 nan 0.000 0.515 101 D N 0.416 120.655 120.400 -0.268 0.000 2.332 101 D HA 0.105 4.745 4.640 0.000 0.000 0.244 101 D C 0.987 177.209 176.300 -0.131 0.000 1.136 101 D CA 0.372 54.273 54.000 -0.164 0.000 0.884 101 D CB 0.267 41.014 40.800 -0.090 0.000 0.906 101 D HN 0.669 nan 8.370 nan 0.000 0.520 102 E N -0.827 119.242 120.200 -0.219 0.000 2.431 102 E HA 0.100 4.450 4.350 0.000 0.000 0.200 102 E C 0.148 176.836 176.600 0.147 0.000 0.995 102 E CA 0.011 56.415 56.400 0.007 0.000 0.915 102 E CB 0.691 30.502 29.700 0.186 0.000 0.930 102 E HN 0.303 nan 8.360 nan 0.000 0.496 103 W N -2.079 119.201 121.300 -0.034 0.000 3.025 103 W HA 0.615 5.275 4.660 0.000 0.000 0.343 103 W C 0.144 176.633 176.519 -0.049 0.000 1.246 103 W CA -0.398 56.887 57.345 -0.099 0.000 1.178 103 W CB 0.413 29.794 29.460 -0.132 0.000 1.463 103 W HN -0.107 nan 8.180 nan 0.000 0.578 104 G N 0.017 108.837 108.800 0.033 0.000 3.897 104 G HA2 0.106 4.066 3.960 0.000 0.000 0.207 104 G HA3 0.106 4.066 3.960 0.000 0.000 0.207 104 G C -0.003 174.923 174.900 0.044 0.000 0.872 104 G CA 0.092 45.215 45.100 0.038 0.000 0.872 104 G HN 0.993 nan 8.290 nan 0.000 0.442 105 S N 0.530 116.292 115.700 0.104 0.000 2.603 105 S HA 0.540 5.010 4.470 0.000 0.000 0.268 105 S C 0.787 175.446 174.600 0.097 0.000 1.317 105 S CA 0.311 58.650 58.200 0.233 0.000 1.012 105 S CB 2.163 65.650 63.200 0.478 0.000 0.926 105 S HN 0.308 nan 8.310 nan 0.000 0.539 106 E N 0.615 120.933 120.200 0.197 0.000 2.045 106 E HA 0.008 4.358 4.350 0.000 0.000 0.190 106 E C -0.001 176.652 176.600 0.089 0.000 0.968 106 E CA 0.637 57.107 56.400 0.117 0.000 0.813 106 E CB -0.202 29.544 29.700 0.076 0.000 0.780 106 E HN 0.738 nan 8.360 nan 0.000 0.455 107 H N -0.230 118.955 119.070 0.192 0.000 2.671 107 H HA 0.394 4.951 4.556 0.000 0.000 0.372 107 H C -0.418 175.073 175.328 0.272 0.000 1.227 107 H CA 0.241 56.420 56.048 0.218 0.000 1.426 107 H CB 0.991 30.949 29.762 0.327 0.000 1.480 107 H HN 0.158 nan 8.280 nan 0.000 0.611 108 A N 0.620 123.605 122.820 0.276 0.000 2.556 108 A HA 0.591 4.912 4.320 0.000 0.000 0.294 108 A C -1.275 176.331 177.584 0.036 0.000 1.091 108 A CA -0.658 51.438 52.037 0.097 0.000 0.704 108 A CB 1.224 20.221 19.000 -0.005 0.000 1.300 108 A HN 0.570 nan 8.150 nan 0.000 0.406 109 V N -0.480 119.410 119.914 -0.039 0.000 2.325 109 V HA 0.582 4.702 4.120 0.000 0.000 0.280 109 V C -0.537 175.535 176.094 -0.037 0.000 1.016 109 V CA -0.541 61.708 62.300 -0.085 0.000 0.818 109 V CB 0.630 32.416 31.823 -0.062 0.000 1.019 109 V HN 0.853 nan 8.190 nan 0.000 0.434 110 D N 3.821 124.196 120.400 -0.041 0.000 2.723 110 D HA -0.184 4.456 4.640 0.000 0.000 0.236 110 D C 1.407 177.702 176.300 -0.008 0.000 1.138 110 D CA 1.959 55.956 54.000 -0.004 0.000 0.676 110 D CB -1.204 39.616 40.800 0.034 0.000 1.069 110 D HN 1.749 nan 8.370 nan 0.000 0.430 111 G N -0.333 108.449 108.800 -0.030 0.000 2.225 111 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 111 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 111 G C 0.186 175.043 174.900 -0.073 0.000 0.988 111 G CA 0.554 45.627 45.100 -0.045 0.000 0.625 111 G HN 0.732 nan 8.290 nan 0.000 0.527 112 H N 2.139 121.114 119.070 -0.158 0.000 2.722 112 H HA 0.518 5.074 4.556 0.000 0.000 0.328 112 H C 0.242 175.377 175.328 -0.321 0.000 1.067 112 H CA 1.264 57.158 56.048 -0.257 0.000 1.447 112 H CB 0.763 30.316 29.762 -0.349 0.000 1.469 112 H HN 0.381 nan 8.280 nan 0.000 0.544 113 T N 2.987 117.085 114.554 -0.761 0.000 2.829 113 T HA 0.374 4.724 4.350 0.000 0.000 0.280 113 T C -0.521 173.861 174.700 -0.531 0.000 0.999 113 T CA -0.775 61.080 62.100 -0.408 0.000 0.983 113 T CB 1.011 69.766 68.868 -0.189 0.000 0.968 113 T HN 0.367 nan 8.240 nan 0.000 0.446 114 Y N 2.039 122.329 120.300 -0.018 0.000 2.374 114 Y HA 0.358 4.909 4.550 0.000 0.000 0.322 114 Y C -1.428 174.527 175.900 0.091 0.000 1.275 114 Y CA -2.280 55.882 58.100 0.103 0.000 1.307 114 Y CB 0.817 39.397 38.460 0.199 0.000 1.282 114 Y HN 0.429 nan 8.280 nan 0.000 0.509 115 P HA -0.102 nan 4.420 nan 0.000 0.218 115 P C -0.605 176.804 177.300 0.182 0.000 1.148 115 P CA 1.973 65.147 63.100 0.123 0.000 0.822 115 P CB 0.377 32.120 31.700 0.071 0.000 0.784 116 A N -2.051 120.932 122.820 0.272 0.000 2.586 116 A HA 0.615 4.935 4.320 0.000 0.000 0.290 116 A C -1.607 176.190 177.584 0.356 0.000 1.086 116 A CA -0.498 51.744 52.037 0.342 0.000 0.665 116 A CB 1.108 20.299 19.000 0.319 0.000 1.279 116 A HN -0.084 nan 8.150 nan 0.000 0.423 117 E N 0.276 120.687 120.200 0.352 0.000 2.308 117 E HA 0.556 4.906 4.350 0.000 0.000 0.275 117 E C -1.912 174.677 176.600 -0.019 0.000 0.890 117 E CA -0.527 55.971 56.400 0.163 0.000 0.754 117 E CB 1.893 31.674 29.700 0.135 0.000 1.207 117 E HN 0.695 nan 8.360 nan 0.000 0.426 118 L N 4.577 125.678 121.223 -0.204 0.000 2.317 118 L HA 0.543 4.883 4.340 0.000 0.000 0.281 118 L C -1.340 175.299 176.870 -0.383 0.000 1.024 118 L CA -0.596 53.948 54.840 -0.494 0.000 0.810 118 L CB 1.103 42.871 42.059 -0.484 0.000 1.240 118 L HN 0.776 nan 8.230 nan 0.000 0.427 119 H N 4.951 123.783 119.070 -0.398 0.000 2.547 119 H HA 0.411 4.967 4.556 0.000 0.000 0.342 119 H C -0.989 174.081 175.328 -0.429 0.000 1.048 119 H CA -0.742 55.125 56.048 -0.301 0.000 1.204 119 H CB 2.148 31.789 29.762 -0.201 0.000 1.493 119 H HN 0.459 nan 8.280 nan 0.000 0.511 120 L N 4.494 125.622 121.223 -0.158 0.000 2.277 120 L HA 0.315 4.655 4.340 0.000 0.000 0.284 120 L C -0.630 176.057 176.870 -0.305 0.000 1.028 120 L CA -0.828 53.865 54.840 -0.245 0.000 0.835 120 L CB 1.124 43.069 42.059 -0.190 0.000 1.215 120 L HN 0.359 nan 8.230 nan 0.000 0.425 121 V N 2.656 122.364 119.914 -0.343 0.000 2.407 121 V HA 0.350 4.470 4.120 0.000 0.000 0.278 121 V C -0.498 175.391 176.094 -0.343 0.000 1.037 121 V CA -0.628 61.545 62.300 -0.211 0.000 0.900 121 V CB 0.864 32.712 31.823 0.042 0.000 0.983 121 V HN 0.621 nan 8.190 nan 0.000 0.459 122 H N 3.525 122.662 119.070 0.112 0.000 2.690 122 H HA 0.653 5.210 4.556 0.000 0.000 0.368 122 H C -0.682 174.900 175.328 0.425 0.000 1.150 122 H CA -0.669 55.498 56.048 0.198 0.000 1.174 122 H CB 1.627 31.434 29.762 0.076 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 0.905 122.421 121.300 0.359 0.000 2.719 123 W HA 0.430 5.090 4.660 0.000 0.000 0.352 123 W C -0.681 175.873 176.519 0.059 0.000 1.085 123 W CA -0.986 56.548 57.345 0.316 0.000 1.187 123 W CB 0.853 30.524 29.460 0.352 0.000 1.417 123 W HN 0.455 nan 8.180 nan 0.000 0.557 124 N N 1.889 120.616 118.700 0.044 0.000 2.605 124 N HA -0.002 4.738 4.740 0.000 0.000 0.258 124 N C 1.130 176.542 175.510 -0.165 0.000 1.156 124 N CA 0.327 53.072 53.050 -0.509 0.000 1.008 124 N CB 0.559 38.835 38.487 -0.351 0.000 1.354 124 N HN 0.454 nan 8.380 nan 0.000 0.509 125 S N 0.835 116.165 115.700 -0.617 0.000 2.547 125 S HA -0.089 4.381 4.470 0.000 0.000 0.235 125 S C 1.375 175.870 174.600 -0.176 0.000 0.980 125 S CA 0.873 58.734 58.200 -0.565 0.000 0.941 125 S CB -0.160 62.485 63.200 -0.926 0.000 0.763 125 S HN 0.473 nan 8.310 nan 0.000 0.532 126 T N 1.564 115.994 114.554 -0.207 0.000 2.814 126 T HA 0.150 4.500 4.350 0.000 0.000 0.254 126 T C 1.656 176.269 174.700 -0.145 0.000 1.037 126 T CA 0.929 62.941 62.100 -0.146 0.000 1.143 126 T CB -0.209 68.567 68.868 -0.154 0.000 0.866 126 T HN 0.270 nan 8.240 nan 0.000 0.431 127 K N 0.128 120.392 120.400 -0.227 0.000 2.186 127 K HA 0.193 4.513 4.320 0.000 0.000 0.202 127 K C -0.313 175.914 176.600 -0.621 0.000 1.052 127 K CA 0.601 56.619 56.287 -0.448 0.000 0.965 127 K CB -0.015 32.117 32.500 -0.612 0.000 0.746 127 K HN 0.429 nan 8.250 nan 0.000 0.457 128 Y N -0.035 120.346 120.300 0.136 0.000 2.393 128 Y HA 0.206 4.756 4.550 0.000 0.000 0.341 128 Y C 1.282 177.371 175.900 0.317 0.000 0.988 128 Y CA -1.161 57.058 58.100 0.199 0.000 1.078 128 Y CB 1.700 40.280 38.460 0.200 0.000 1.203 128 Y HN -0.022 nan 8.280 nan 0.000 0.453 129 E N 2.093 122.485 120.200 0.321 0.000 2.153 129 E HA -0.182 4.168 4.350 0.000 0.000 0.194 129 E C -0.419 176.318 176.600 0.228 0.000 0.988 129 E CA 1.399 57.951 56.400 0.253 0.000 0.811 129 E CB 0.203 29.987 29.700 0.141 0.000 0.746 129 E HN 0.850 nan 8.360 nan 0.000 0.466 130 N N -2.881 115.838 118.700 0.031 0.000 2.825 130 N HA -0.007 4.733 4.740 0.000 0.000 0.253 130 N C -0.187 174.885 175.510 -0.731 0.000 1.426 130 N CA -0.654 52.133 53.050 -0.439 0.000 0.851 130 N CB -0.043 38.317 38.487 -0.212 0.000 1.470 130 N HN -0.074 nan 8.380 nan 0.000 0.517 131 Y N 0.541 120.075 120.300 -1.278 0.000 2.274 131 Y HA -0.010 4.540 4.550 0.000 0.000 0.290 131 Y C 1.313 176.958 175.900 -0.424 0.000 1.145 131 Y CA 1.766 59.264 58.100 -1.003 0.000 1.203 131 Y CB 0.032 37.909 38.460 -0.971 0.000 0.984 131 Y HN 0.584 nan 8.280 nan 0.000 0.533 132 K N 0.644 120.807 120.400 -0.395 0.000 2.097 132 K HA -0.105 4.216 4.320 0.000 0.000 0.206 132 K C 1.945 178.333 176.600 -0.354 0.000 1.049 132 K CA 1.672 57.748 56.287 -0.351 0.000 0.933 132 K CB -0.160 32.249 32.500 -0.153 0.000 0.717 132 K HN 0.322 nan 8.250 nan 0.000 0.442 133 K N -0.213 120.007 120.400 -0.300 0.000 2.137 133 K HA 0.105 4.425 4.320 0.000 0.000 0.202 133 K C 2.171 178.435 176.600 -0.559 0.000 1.052 133 K CA 0.913 57.033 56.287 -0.278 0.000 0.961 133 K CB -0.074 32.377 32.500 -0.082 0.000 0.741 133 K HN 0.105 nan 8.250 nan 0.000 0.452 134 A N 1.897 124.389 122.820 -0.546 0.000 1.902 134 A HA -0.187 4.134 4.320 0.000 0.000 0.217 134 A C 2.204 179.490 177.584 -0.496 0.000 1.181 134 A CA 2.181 53.831 52.037 -0.646 0.000 0.623 134 A CB -0.743 18.317 19.000 0.101 0.000 0.818 134 A HN 0.383 nan 8.150 nan 0.000 0.443 135 S N -0.077 115.322 115.700 -0.501 0.000 2.440 135 S HA -0.099 4.371 4.470 0.000 0.000 0.238 135 S C 1.316 175.754 174.600 -0.270 0.000 1.010 135 S CA 1.416 59.373 58.200 -0.406 0.000 0.972 135 S CB -0.908 61.911 63.200 -0.636 0.000 0.774 135 S HN 1.149 nan 8.310 nan 0.000 0.501 136 V N -2.452 117.282 119.914 -0.301 0.000 3.427 136 V HA 0.667 4.787 4.120 0.000 0.000 0.305 136 V C 0.725 176.711 176.094 -0.180 0.000 1.412 136 V CA -0.152 62.032 62.300 -0.194 0.000 1.086 136 V CB -0.308 31.421 31.823 -0.157 0.000 0.964 136 V HN 0.445 nan 8.190 nan 0.000 0.439 137 G N -0.654 107.969 108.800 -0.294 0.000 3.013 137 G HA2 0.473 4.433 3.960 0.000 0.000 0.278 137 G HA3 0.473 4.433 3.960 0.000 0.000 0.278 137 G C 0.205 175.126 174.900 0.035 0.000 1.353 137 G CA 0.315 45.315 45.100 -0.166 0.000 1.043 137 G HN 0.178 nan 8.290 nan 0.000 0.523 138 E N -0.387 119.947 120.200 0.223 0.000 2.476 138 E HA -0.300 4.050 4.350 0.000 0.000 0.236 138 E C 0.018 176.745 176.600 0.212 0.000 0.891 138 E CA 2.079 58.619 56.400 0.233 0.000 1.021 138 E CB -0.197 29.673 29.700 0.283 0.000 1.055 138 E HN 0.400 nan 8.360 nan 0.000 0.533 139 N N -0.106 118.772 118.700 0.296 0.000 2.735 139 N HA 0.169 4.909 4.740 0.000 0.000 0.312 139 N C 0.357 176.106 175.510 0.398 0.000 1.843 139 N CA 0.586 53.803 53.050 0.280 0.000 0.945 139 N CB 1.164 39.803 38.487 0.254 0.000 1.299 139 N HN 0.360 nan 8.380 nan 0.000 0.489 140 G N 0.039 109.027 108.800 0.314 0.000 2.408 140 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 140 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 140 G C 0.635 175.753 174.900 0.363 0.000 1.150 140 G CA 0.718 45.973 45.100 0.259 0.000 0.776 140 G HN 0.248 nan 8.290 nan 0.000 0.542 141 L N -0.902 120.497 121.223 0.293 0.000 2.283 141 L HA 0.784 5.124 4.340 0.000 0.000 0.259 141 L C -0.575 176.326 176.870 0.051 0.000 1.027 141 L CA -1.210 53.796 54.840 0.277 0.000 0.828 141 L CB 2.435 44.552 42.059 0.096 0.000 1.380 141 L HN 0.045 nan 8.230 nan 0.000 0.425 142 A N 1.071 123.821 122.820 -0.117 0.000 2.408 142 A HA 0.771 5.092 4.320 0.000 0.000 0.295 142 A C -1.368 176.049 177.584 -0.278 0.000 1.040 142 A CA -0.420 51.356 52.037 -0.434 0.000 0.707 142 A CB 1.703 20.174 19.000 -0.882 0.000 1.235 142 A HN 0.317 nan 8.150 nan 0.000 0.418 143 V N 3.543 123.161 119.914 -0.493 0.000 2.604 143 V HA 0.481 4.601 4.120 0.000 0.000 0.305 143 V C -0.346 175.572 176.094 -0.293 0.000 1.043 143 V CA -0.447 61.577 62.300 -0.461 0.000 0.888 143 V CB 1.936 33.139 31.823 -1.033 0.000 0.995 143 V HN 0.786 nan 8.190 nan 0.000 0.429 144 I N 3.446 123.961 120.570 -0.091 0.000 2.321 144 I HA 0.501 4.671 4.170 0.000 0.000 0.291 144 I C 0.751 176.909 176.117 0.069 0.000 0.998 144 I CA -0.104 61.180 61.300 -0.027 0.000 1.227 144 I CB 1.577 39.560 38.000 -0.027 0.000 1.368 144 I HN 0.755 nan 8.210 nan 0.000 0.466 145 G N 6.005 114.893 108.800 0.146 0.000 2.343 145 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 145 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 145 G C -0.800 173.991 174.900 -0.183 0.000 1.126 145 G CA -0.245 44.952 45.100 0.162 0.000 0.889 145 G HN 0.353 nan 8.290 nan 0.000 0.457 146 V N 2.141 121.904 119.914 -0.251 0.000 2.680 146 V HA 0.535 4.655 4.120 0.000 0.000 0.309 146 V C -0.887 174.995 176.094 -0.353 0.000 1.052 146 V CA -0.787 61.339 62.300 -0.291 0.000 0.908 146 V CB 1.688 33.427 31.823 -0.141 0.000 1.001 146 V HN 0.595 nan 8.190 nan 0.000 0.431 147 F N 3.821 123.722 119.950 -0.081 0.000 2.404 147 F HA 0.669 5.196 4.527 0.000 0.000 0.339 147 F C -0.141 175.557 175.800 -0.171 0.000 1.105 147 F CA -0.756 57.130 58.000 -0.190 0.000 1.087 147 F CB 1.193 39.792 39.000 -0.669 0.000 1.143 147 F HN 0.150 nan 8.300 nan 0.000 0.491 148 L N 3.662 124.963 121.223 0.130 0.000 2.322 148 L HA 0.545 4.886 4.340 0.000 0.000 0.279 148 L C -0.308 176.631 176.870 0.115 0.000 1.036 148 L CA -0.712 54.181 54.840 0.088 0.000 0.807 148 L CB 1.567 43.683 42.059 0.096 0.000 1.226 148 L HN 0.638 nan 8.230 nan 0.000 0.433 149 K N 1.728 122.182 120.400 0.090 0.000 2.477 149 K HA 0.661 4.981 4.320 0.000 0.000 0.255 149 K C -1.345 175.303 176.600 0.079 0.000 0.952 149 K CA -1.063 55.314 56.287 0.151 0.000 0.826 149 K CB 1.556 34.176 32.500 0.201 0.000 1.331 149 K HN 0.081 nan 8.250 nan 0.000 0.437 150 L N 1.561 122.828 121.223 0.074 0.000 2.453 150 L HA 0.405 4.745 4.340 0.000 0.000 0.272 150 L C 0.889 177.784 176.870 0.041 0.000 1.182 150 L CA 1.422 56.282 54.840 0.032 0.000 0.858 150 L CB 0.496 42.568 42.059 0.022 0.000 1.120 150 L HN 1.095 nan 8.230 nan 0.000 0.474 151 G N 1.591 110.410 108.800 0.032 0.000 2.623 151 G HA2 0.466 4.426 3.960 0.000 0.000 0.085 151 G HA3 0.466 4.426 3.960 0.000 0.000 0.085 151 G C -1.075 173.854 174.900 0.048 0.000 1.116 151 G CA 0.032 45.156 45.100 0.041 0.000 1.200 151 G HN 0.775 nan 8.290 nan 0.000 0.556 152 A N 0.146 123.001 122.820 0.059 0.000 2.407 152 A HA 0.533 4.853 4.320 0.000 0.000 0.248 152 A C 0.494 178.143 177.584 0.108 0.000 1.082 152 A CA -0.044 52.040 52.037 0.078 0.000 0.785 152 A CB -0.174 18.864 19.000 0.064 0.000 1.020 152 A HN 0.916 nan 8.150 nan 0.000 0.489 153 H N 0.654 119.745 119.070 0.036 0.000 2.897 153 H HA 0.047 4.603 4.556 0.000 0.000 0.347 153 H C -0.744 174.640 175.328 0.093 0.000 1.068 153 H CA 0.987 57.065 56.048 0.051 0.000 1.426 153 H CB 0.219 29.997 29.762 0.027 0.000 1.410 153 H HN 0.773 nan 8.280 nan 0.000 0.597 154 H N 4.485 123.293 119.070 -0.437 0.000 2.595 154 H HA 0.103 4.659 4.556 0.000 0.000 0.313 154 H C 0.783 176.023 175.328 -0.148 0.000 1.023 154 H CA -0.726 55.217 56.048 -0.176 0.000 1.218 154 H CB 0.838 30.538 29.762 -0.104 0.000 1.403 154 H HN 0.603 nan 8.280 nan 0.000 0.477 155 Q N 3.610 123.410 119.800 0.000 0.000 2.061 155 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 155 Q C 2.114 178.227 176.000 0.188 0.000 0.984 155 Q CA 1.600 57.478 55.803 0.124 0.000 0.846 155 Q CB -0.499 28.275 28.738 0.061 0.000 0.902 155 Q HN 0.810 nan 8.270 nan 0.000 0.421 156 A N 0.577 123.532 122.820 0.226 0.000 1.972 156 A HA -0.142 4.179 4.320 0.000 0.000 0.219 156 A C 2.133 180.030 177.584 0.522 0.000 1.169 156 A CA 1.220 53.483 52.037 0.377 0.000 0.635 156 A CB -0.550 18.664 19.000 0.356 0.000 0.810 156 A HN 0.314 nan 8.150 nan 0.000 0.446 157 L N -0.790 120.739 121.223 0.510 0.000 2.093 157 L HA -0.118 4.223 4.340 0.000 0.000 0.208 157 L C 2.399 179.360 176.870 0.152 0.000 1.085 157 L CA 2.249 57.245 54.840 0.261 0.000 0.755 157 L CB -0.580 41.513 42.059 0.056 0.000 0.904 157 L HN 0.423 nan 8.230 nan 0.000 0.435 158 Q N 0.119 120.000 119.800 0.135 0.000 2.152 158 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 158 Q C 2.136 178.192 176.000 0.093 0.000 0.985 158 Q CA 1.881 57.748 55.803 0.107 0.000 0.863 158 Q CB -0.149 28.705 28.738 0.193 0.000 0.904 158 Q HN 0.452 nan 8.270 nan 0.000 0.422 159 K N -0.414 120.074 120.400 0.146 0.000 2.063 159 K HA -0.144 4.176 4.320 0.000 0.000 0.208 159 K C 2.060 178.657 176.600 -0.005 0.000 1.048 159 K CA 1.325 57.678 56.287 0.111 0.000 0.928 159 K CB -0.256 32.386 32.500 0.237 0.000 0.713 159 K HN 0.298 nan 8.250 nan 0.000 0.442 160 L N 0.601 121.797 121.223 -0.044 0.000 2.027 160 L HA -0.160 4.180 4.340 0.000 0.000 0.206 160 L C 2.460 179.189 176.870 -0.235 0.000 1.074 160 L CA 0.972 55.708 54.840 -0.174 0.000 0.745 160 L CB -0.585 41.402 42.059 -0.119 0.000 0.898 160 L HN -0.019 nan 8.230 nan 0.000 0.433 161 V N -0.081 119.744 119.914 -0.147 0.000 2.332 161 V HA -0.306 3.814 4.120 0.000 0.000 0.248 161 V C 1.998 178.004 176.094 -0.146 0.000 1.055 161 V CA 1.925 64.131 62.300 -0.156 0.000 1.038 161 V CB -0.570 31.221 31.823 -0.053 0.000 0.651 161 V HN 0.406 nan 8.190 nan 0.000 0.450 162 D N 0.027 120.377 120.400 -0.083 0.000 2.311 162 D HA -0.121 4.520 4.640 0.000 0.000 0.212 162 D C 1.769 178.012 176.300 -0.095 0.000 0.972 162 D CA 1.590 55.552 54.000 -0.063 0.000 0.887 162 D CB -0.045 40.745 40.800 -0.017 0.000 0.915 162 D HN 0.567 nan 8.370 nan 0.000 0.497 163 V N -2.755 117.072 119.914 -0.145 0.000 3.643 163 V HA 0.180 4.300 4.120 0.000 0.000 0.280 163 V C 1.986 177.956 176.094 -0.207 0.000 1.351 163 V CA 0.014 62.224 62.300 -0.149 0.000 1.073 163 V CB -0.420 31.323 31.823 -0.132 0.000 0.863 163 V HN 0.029 nan 8.190 nan 0.000 0.436 164 L N 0.334 121.380 121.223 -0.295 0.000 2.079 164 L HA -0.050 4.290 4.340 0.000 0.000 0.210 164 L C 0.012 176.737 176.870 -0.242 0.000 1.081 164 L CA 1.912 56.532 54.840 -0.367 0.000 0.752 164 L CB -1.807 39.952 42.059 -0.499 0.000 0.896 164 L HN 0.363 nan 8.230 nan 0.000 0.433 165 P HA -0.162 nan 4.420 nan 0.000 0.223 165 P C 1.144 178.381 177.300 -0.105 0.000 1.144 165 P CA 1.023 64.043 63.100 -0.132 0.000 0.783 165 P CB 0.023 31.663 31.700 -0.099 0.000 0.771 166 E N -0.801 119.341 120.200 -0.098 0.000 2.216 166 E HA -0.035 4.315 4.350 0.000 0.000 0.192 166 E C 1.447 178.026 176.600 -0.035 0.000 0.988 166 E CA 1.020 57.387 56.400 -0.054 0.000 0.834 166 E CB -0.341 29.331 29.700 -0.047 0.000 0.772 166 E HN 0.273 nan 8.360 nan 0.000 0.479 167 V N -1.182 118.689 119.914 -0.072 0.000 3.043 167 V HA 0.321 4.442 4.120 0.000 0.000 0.357 167 V C 1.785 177.845 176.094 -0.057 0.000 1.372 167 V CA -0.287 61.997 62.300 -0.026 0.000 1.214 167 V CB 0.100 31.915 31.823 -0.013 0.000 1.224 167 V HN -0.035 nan 8.190 nan 0.000 0.507 168 R N 0.591 121.014 120.500 -0.127 0.000 2.117 168 R HA -0.127 4.213 4.340 0.000 0.000 0.243 168 R C 0.456 176.627 176.300 -0.215 0.000 1.143 168 R CA 1.627 57.597 56.100 -0.217 0.000 0.968 168 R CB -0.169 29.935 30.300 -0.327 0.000 0.863 168 R HN 0.754 nan 8.270 nan 0.000 0.444 169 H N 0.101 119.186 119.070 0.025 0.000 2.483 169 H HA 0.144 4.701 4.556 0.000 0.000 0.338 169 H C -0.396 174.980 175.328 0.080 0.000 1.152 169 H CA -0.734 55.344 56.048 0.050 0.000 1.264 169 H CB 1.183 30.973 29.762 0.047 0.000 1.510 169 H HN 0.103 nan 8.280 nan 0.000 0.530 170 K N 1.326 121.871 120.400 0.243 0.000 2.380 170 K HA -0.065 4.255 4.320 0.000 0.000 0.267 170 K C -0.552 176.181 176.600 0.222 0.000 0.990 170 K CA -0.091 56.321 56.287 0.209 0.000 0.946 170 K CB 0.422 33.040 32.500 0.196 0.000 0.937 170 K HN 0.703 nan 8.250 nan 0.000 0.491 171 D N -0.422 120.147 120.400 0.281 0.000 3.077 171 D HA -0.138 4.502 4.640 0.000 0.000 0.217 171 D C -0.747 175.706 176.300 0.255 0.000 1.162 171 D CA 1.487 55.676 54.000 0.315 0.000 0.943 171 D CB -1.543 39.380 40.800 0.204 0.000 1.122 171 D HN 0.736 nan 8.370 nan 0.000 0.413 172 T N 1.192 115.896 114.554 0.250 0.000 2.909 172 T HA 0.434 4.784 4.350 0.000 0.000 0.289 172 T C 0.370 175.211 174.700 0.235 0.000 1.005 172 T CA -0.556 61.656 62.100 0.187 0.000 1.084 172 T CB 2.014 70.976 68.868 0.157 0.000 0.975 172 T HN 0.122 nan 8.240 nan 0.000 0.509 173 Q N 1.039 120.931 119.800 0.152 0.000 2.416 173 Q HA 0.755 5.095 4.340 0.000 0.000 0.281 173 Q C -1.841 174.211 176.000 0.088 0.000 1.067 173 Q CA -1.071 54.840 55.803 0.179 0.000 0.809 173 Q CB 1.827 30.613 28.738 0.080 0.000 1.418 173 Q HN 0.437 nan 8.270 nan 0.000 0.411 174 V N 0.441 120.421 119.914 0.109 0.000 2.733 174 V HA 0.767 4.887 4.120 0.000 0.000 0.306 174 V C -0.706 175.435 176.094 0.078 0.000 1.084 174 V CA -0.211 62.120 62.300 0.050 0.000 0.905 174 V CB 1.743 33.573 31.823 0.013 0.000 1.010 174 V HN 1.116 nan 8.190 nan 0.000 0.424 175 A N 7.892 130.739 122.820 0.045 0.000 2.466 175 A HA 0.648 4.968 4.320 0.000 0.000 0.238 175 A C -0.090 177.515 177.584 0.036 0.000 1.074 175 A CA 0.088 52.161 52.037 0.060 0.000 0.774 175 A CB 0.276 19.290 19.000 0.024 0.000 1.015 175 A HN 0.797 nan 8.150 nan 0.000 0.498 176 M N 1.223 120.837 119.600 0.024 0.000 2.535 176 M HA 0.437 4.917 4.480 0.000 0.000 0.314 176 M C 0.611 176.916 176.300 0.007 0.000 1.153 176 M CA -0.263 55.028 55.300 -0.015 0.000 0.924 176 M CB 1.658 34.204 32.600 -0.090 0.000 1.710 176 M HN 0.891 nan 8.290 nan 0.000 0.451 177 G N 1.991 110.813 108.800 0.036 0.000 2.535 177 G HA2 0.603 4.563 3.960 0.000 0.000 0.303 177 G HA3 0.603 4.563 3.960 0.000 0.000 0.303 177 G C -2.738 172.224 174.900 0.104 0.000 1.237 177 G CA -1.218 43.920 45.100 0.063 0.000 0.986 177 G HN 0.369 nan 8.290 nan 0.000 0.494 178 P HA 0.099 nan 4.420 nan 0.000 0.258 178 P C -1.126 176.322 177.300 0.246 0.000 1.172 178 P CA 0.657 63.849 63.100 0.152 0.000 0.762 178 P CB 0.053 31.822 31.700 0.115 0.000 0.764 179 F N 2.982 123.011 119.950 0.131 0.000 2.569 179 F HA 0.395 4.922 4.527 0.000 0.000 0.312 179 F C -0.838 175.132 175.800 0.283 0.000 1.109 179 F CA -0.954 57.159 58.000 0.189 0.000 0.919 179 F CB 1.840 40.954 39.000 0.191 0.000 1.211 179 F HN 0.063 nan 8.300 nan 0.000 0.446 180 D N 7.152 127.220 120.400 -0.553 0.000 2.392 180 D HA 0.416 5.057 4.640 0.000 0.000 0.228 180 D C -2.021 174.016 176.300 -0.439 0.000 1.074 180 D CA -2.379 51.451 54.000 -0.283 0.000 0.838 180 D CB 2.227 42.935 40.800 -0.153 0.000 1.067 180 D HN 0.192 nan 8.370 nan 0.000 0.511 181 P HA -0.122 nan 4.420 nan 0.000 0.217 181 P C 1.045 178.251 177.300 -0.157 0.000 1.148 181 P CA 0.890 63.800 63.100 -0.317 0.000 0.828 181 P CB 0.317 31.515 31.700 -0.837 0.000 0.783 182 S N -1.348 114.386 115.700 0.055 0.000 2.419 182 S HA -0.164 4.306 4.470 0.000 0.000 0.235 182 S C 1.793 176.395 174.600 0.003 0.000 1.019 182 S CA 1.151 59.395 58.200 0.072 0.000 0.982 182 S CB -1.465 61.781 63.200 0.076 0.000 0.789 182 S HN 0.283 nan 8.310 nan 0.000 0.490 183 C N 1.123 120.394 119.300 -0.049 0.000 2.449 183 C HA 0.179 4.639 4.460 0.000 0.000 0.283 183 C C 1.981 177.068 174.990 0.163 0.000 1.453 183 C CA 0.267 59.286 59.018 0.002 0.000 1.779 183 C CB -1.515 26.169 27.740 -0.092 0.000 1.779 183 C HN 0.545 nan 8.230 nan 0.000 0.546 184 L N -0.986 120.293 121.223 0.092 0.000 2.616 184 L HA 0.198 4.538 4.340 0.000 0.000 0.229 184 L C 1.063 177.950 176.870 0.027 0.000 1.110 184 L CA 0.146 55.037 54.840 0.086 0.000 0.884 184 L CB -0.215 41.842 42.059 -0.004 0.000 1.115 184 L HN 0.328 nan 8.230 nan 0.000 0.481 185 M N 0.887 120.499 119.600 0.022 0.000 2.283 185 M HA 0.303 4.783 4.480 0.000 0.000 0.314 185 M C -2.183 174.139 176.300 0.036 0.000 1.153 185 M CA -1.543 53.761 55.300 0.007 0.000 1.084 185 M CB 0.897 33.496 32.600 -0.002 0.000 1.468 185 M HN -0.261 nan 8.290 nan 0.000 0.474 186 P HA 0.228 nan 4.420 nan 0.000 0.284 186 P C -0.457 176.846 177.300 0.006 0.000 1.258 186 P CA -0.212 62.901 63.100 0.023 0.000 0.824 186 P CB 0.964 32.671 31.700 0.012 0.000 1.038 187 A N 2.043 124.864 122.820 0.001 0.000 1.892 187 A HA -0.156 4.164 4.320 0.000 0.000 0.218 187 A C 1.320 178.893 177.584 -0.017 0.000 1.188 187 A CA 1.373 53.404 52.037 -0.010 0.000 0.631 187 A CB -1.182 17.810 19.000 -0.014 0.000 0.822 187 A HN 0.684 nan 8.150 nan 0.000 0.447 188 C N 1.208 120.493 119.300 -0.026 0.000 2.499 188 C HA 0.520 4.980 4.460 0.000 0.000 0.386 188 C C 0.996 175.971 174.990 -0.025 0.000 1.293 188 C CA -0.799 58.196 59.018 -0.038 0.000 1.884 188 C CB -0.550 27.149 27.740 -0.070 0.000 2.509 188 C HN 0.448 nan 8.230 nan 0.000 0.566 189 R N 3.397 123.897 120.500 -0.001 0.000 2.609 189 R HA 0.216 4.556 4.340 0.000 0.000 0.326 189 R C -0.285 176.102 176.300 0.144 0.000 1.090 189 R CA -0.278 55.852 56.100 0.049 0.000 1.072 189 R CB -0.489 29.837 30.300 0.043 0.000 1.330 189 R HN 0.734 nan 8.270 nan 0.000 0.572 190 D N 1.824 122.237 120.400 0.022 0.000 2.399 190 D HA 0.109 4.749 4.640 0.000 0.000 0.241 190 D C 0.289 176.604 176.300 0.025 0.000 1.133 190 D CA 0.666 54.650 54.000 -0.026 0.000 0.890 190 D CB 0.533 41.140 40.800 -0.322 0.000 1.201 190 D HN 0.133 nan 8.370 nan 0.000 0.432 191 Y N -1.649 118.656 120.300 0.009 0.000 2.705 191 Y HA 0.625 5.175 4.550 0.000 0.000 0.332 191 Y C -1.424 174.483 175.900 0.013 0.000 1.221 191 Y CA -1.456 56.628 58.100 -0.026 0.000 1.059 191 Y CB 1.068 39.558 38.460 0.050 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.723 122.298 121.300 0.459 0.000 2.689 192 W HA 0.625 5.285 4.660 0.000 0.000 0.340 192 W C -0.750 176.036 176.519 0.444 0.000 1.060 192 W CA -0.689 56.879 57.345 0.371 0.000 1.218 192 W CB 2.315 32.012 29.460 0.396 0.000 1.410 192 W HN 0.715 nan 8.180 nan 0.000 0.528 193 T N 2.546 117.463 114.554 0.604 0.000 2.916 193 T HA 0.705 5.055 4.350 0.000 0.000 0.305 193 T C -1.744 173.236 174.700 0.466 0.000 1.119 193 T CA -0.204 62.175 62.100 0.465 0.000 1.008 193 T CB 1.508 70.616 68.868 0.399 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.512 121.987 120.300 0.290 0.000 2.620 194 Y HA 0.688 5.238 4.550 0.000 0.000 0.331 194 Y C -3.355 172.705 175.900 0.266 0.000 1.173 194 Y CA -2.228 56.011 58.100 0.232 0.000 1.076 194 Y CB 0.479 39.062 38.460 0.206 0.000 1.336 194 Y HN 0.447 nan 8.280 nan 0.000 0.459 195 P HA 0.534 nan 4.420 nan 0.000 0.284 195 P C -0.431 177.147 177.300 0.463 0.000 1.253 195 P CA 0.389 63.655 63.100 0.278 0.000 0.800 195 P CB 2.161 33.990 31.700 0.215 0.000 0.961 196 G N 1.107 110.156 108.800 0.414 0.000 2.976 196 G HA2 0.652 4.612 3.960 0.000 0.000 0.276 196 G HA3 0.652 4.612 3.960 0.000 0.000 0.276 196 G C -1.048 174.089 174.900 0.395 0.000 1.207 196 G CA -0.429 44.998 45.100 0.545 0.000 0.803 196 G HN 0.668 nan 8.290 nan 0.000 0.572 197 S N -1.446 114.530 115.700 0.459 0.000 2.685 197 S HA 0.722 5.193 4.470 0.000 0.000 0.282 197 S C -0.567 174.260 174.600 0.380 0.000 1.159 197 S CA -0.797 57.583 58.200 0.301 0.000 0.833 197 S CB 1.146 64.465 63.200 0.199 0.000 1.151 197 S HN 0.624 nan 8.310 nan 0.000 0.485 198 L N 1.444 122.806 121.223 0.232 0.000 2.439 198 L HA 0.315 4.655 4.340 0.000 0.000 0.269 198 L C 1.594 178.616 176.870 0.252 0.000 1.179 198 L CA -0.045 54.939 54.840 0.240 0.000 0.828 198 L CB 0.672 42.813 42.059 0.137 0.000 1.106 198 L HN 1.091 nan 8.230 nan 0.000 0.467 199 T N -3.234 111.504 114.554 0.306 0.000 3.145 199 T HA 0.119 4.470 4.350 0.000 0.000 0.255 199 T C 0.383 175.189 174.700 0.178 0.000 1.039 199 T CA -0.087 62.150 62.100 0.228 0.000 0.928 199 T CB -0.361 68.644 68.868 0.228 0.000 1.029 199 T HN 0.735 nan 8.240 nan 0.000 0.554 200 T N -0.996 113.636 114.554 0.129 0.000 2.906 200 T HA 0.645 4.995 4.350 0.000 0.000 0.295 200 T C -3.386 171.288 174.700 -0.043 0.000 1.061 200 T CA -2.307 59.770 62.100 -0.038 0.000 1.000 200 T CB 1.655 70.478 68.868 -0.076 0.000 1.103 200 T HN -0.219 nan 8.240 nan 0.000 0.486 201 P HA 0.130 nan 4.420 nan 0.000 0.266 201 P C -1.328 175.945 177.300 -0.046 0.000 1.193 201 P CA -0.938 62.117 63.100 -0.074 0.000 0.770 201 P CB 0.093 31.729 31.700 -0.107 0.000 0.836 202 P HA 0.048 nan 4.420 nan 0.000 0.247 202 P C 0.050 177.346 177.300 -0.008 0.000 1.225 202 P CA 0.340 63.424 63.100 -0.026 0.000 0.768 202 P CB -0.041 31.642 31.700 -0.028 0.000 1.020 203 L N -2.429 118.801 121.223 0.011 0.000 3.634 203 L HA -0.218 4.122 4.340 0.000 0.000 0.423 203 L C 0.522 177.420 176.870 0.046 0.000 1.253 203 L CA 0.029 54.893 54.840 0.040 0.000 0.885 203 L CB -2.381 39.693 42.059 0.025 0.000 1.789 203 L HN 0.141 nan 8.230 nan 0.000 0.904 204 A N 0.297 123.139 122.820 0.036 0.000 2.388 204 A HA 0.391 4.711 4.320 0.000 0.000 0.257 204 A C 0.794 178.415 177.584 0.062 0.000 1.095 204 A CA -0.160 51.894 52.037 0.029 0.000 0.791 204 A CB 0.231 19.225 19.000 -0.009 0.000 1.029 204 A HN 0.418 nan 8.150 nan 0.000 0.489 205 E N 1.666 121.906 120.200 0.067 0.000 1.979 205 E HA 0.162 4.512 4.350 0.000 0.000 0.285 205 E C 0.405 177.054 176.600 0.082 0.000 1.188 205 E CA 0.267 56.726 56.400 0.099 0.000 1.214 205 E CB 0.096 29.856 29.700 0.100 0.000 1.210 205 E HN 0.711 nan 8.360 nan 0.000 0.477 206 S N -0.705 115.033 115.700 0.064 0.000 2.733 206 S HA 0.140 4.610 4.470 0.000 0.000 0.247 206 S C 0.338 174.958 174.600 0.033 0.000 1.043 206 S CA -0.488 57.738 58.200 0.043 0.000 1.066 206 S CB 0.569 63.760 63.200 -0.015 0.000 1.045 206 S HN 0.064 nan 8.310 nan 0.000 0.586 207 V N 2.908 122.827 119.914 0.008 0.000 2.370 207 V HA 0.432 4.552 4.120 0.000 0.000 0.279 207 V C -0.117 175.873 176.094 -0.173 0.000 1.029 207 V CA -0.378 61.830 62.300 -0.152 0.000 0.870 207 V CB 1.127 32.741 31.823 -0.348 0.000 0.984 207 V HN 0.338 nan 8.190 nan 0.000 0.451 208 T N 4.996 119.411 114.554 -0.232 0.000 2.723 208 T HA 0.277 4.627 4.350 0.000 0.000 0.297 208 T C -0.413 174.084 174.700 -0.338 0.000 0.925 208 T CA -0.047 61.938 62.100 -0.190 0.000 1.030 208 T CB 0.058 68.809 68.868 -0.195 0.000 0.905 208 T HN 0.573 nan 8.240 nan 0.000 0.502 209 W N 3.300 124.386 121.300 -0.357 0.000 2.316 209 W HA 0.583 5.244 4.660 0.000 0.000 0.321 209 W C 0.056 176.435 176.519 -0.233 0.000 1.203 209 W CA -0.756 56.349 57.345 -0.401 0.000 1.214 209 W CB 0.571 29.539 29.460 -0.819 0.000 1.169 209 W HN 0.453 nan 8.180 nan 0.000 0.561 210 I N 4.096 124.718 120.570 0.087 0.000 2.503 210 I HA 0.204 4.374 4.170 0.000 0.000 0.282 210 I C -0.954 175.256 176.117 0.155 0.000 1.059 210 I CA -0.804 60.534 61.300 0.062 0.000 1.081 210 I CB 1.039 38.895 38.000 -0.240 0.000 1.210 210 I HN -0.085 nan 8.210 nan 0.000 0.450 211 V N 5.480 125.578 119.914 0.308 0.000 2.417 211 V HA 0.321 4.441 4.120 0.000 0.000 0.291 211 V C -0.053 176.251 176.094 0.349 0.000 1.024 211 V CA -0.697 61.752 62.300 0.247 0.000 0.861 211 V CB 1.703 33.668 31.823 0.237 0.000 0.985 211 V HN 0.609 nan 8.190 nan 0.000 0.436 212 Q N 2.952 122.849 119.800 0.162 0.000 2.307 212 Q HA 0.194 4.534 4.340 0.000 0.000 0.259 212 Q C 1.246 177.374 176.000 0.214 0.000 0.998 212 Q CA 0.187 56.078 55.803 0.146 0.000 0.923 212 Q CB 0.942 29.707 28.738 0.045 0.000 1.196 212 Q HN 0.650 nan 8.270 nan 0.000 0.416 213 K N 1.644 122.050 120.400 0.009 0.000 2.160 213 K HA -0.088 4.232 4.320 0.000 0.000 0.206 213 K C -0.312 176.328 176.600 0.068 0.000 1.047 213 K CA 1.090 57.314 56.287 -0.105 0.000 0.930 213 K CB 0.286 32.320 32.500 -0.777 0.000 0.720 213 K HN 0.542 nan 8.250 nan 0.000 0.450 214 T N 4.500 119.061 114.554 0.012 0.000 2.728 214 T HA 0.248 4.598 4.350 0.000 0.000 0.296 214 T C -2.461 172.271 174.700 0.053 0.000 0.940 214 T CA -1.508 60.597 62.100 0.008 0.000 1.013 214 T CB 1.543 70.386 68.868 -0.041 0.000 0.912 214 T HN 0.190 nan 8.240 nan 0.000 0.484 215 P HA 0.286 nan 4.420 nan 0.000 0.274 215 P C -0.740 176.571 177.300 0.018 0.000 1.237 215 P CA -0.447 62.650 63.100 -0.006 0.000 0.793 215 P CB 0.855 32.464 31.700 -0.153 0.000 0.977 216 V N 2.435 122.365 119.914 0.028 0.000 2.398 216 V HA 0.179 4.300 4.120 0.000 0.000 0.286 216 V C 0.697 176.831 176.094 0.067 0.000 1.026 216 V CA -0.501 61.836 62.300 0.062 0.000 0.868 216 V CB 1.079 32.931 31.823 0.048 0.000 0.982 216 V HN 0.523 nan 8.190 nan 0.000 0.443 217 E N 2.983 123.248 120.200 0.107 0.000 2.373 217 E HA 0.577 4.927 4.350 0.000 0.000 0.263 217 E C -0.672 175.990 176.600 0.103 0.000 1.073 217 E CA -0.235 56.220 56.400 0.093 0.000 0.894 217 E CB 1.901 31.652 29.700 0.085 0.000 1.008 217 E HN 0.597 nan 8.360 nan 0.000 0.420 218 V N -1.521 118.411 119.914 0.031 0.000 3.178 218 V HA 0.526 4.646 4.120 0.000 0.000 0.302 218 V C -0.350 175.719 176.094 -0.042 0.000 1.262 218 V CA -1.066 61.215 62.300 -0.032 0.000 1.030 218 V CB 1.628 33.374 31.823 -0.129 0.000 1.074 218 V HN 0.767 nan 8.190 nan 0.000 0.438 219 S N 1.118 116.781 115.700 -0.062 0.000 2.693 219 S HA 0.652 5.122 4.470 0.000 0.000 0.276 219 S C -1.935 172.621 174.600 -0.073 0.000 1.192 219 S CA -1.074 57.114 58.200 -0.020 0.000 0.994 219 S CB 1.253 64.492 63.200 0.065 0.000 1.012 219 S HN 0.668 nan 8.310 nan 0.000 0.550 220 P HA -0.050 nan 4.420 nan 0.000 0.216 220 P C 1.439 178.680 177.300 -0.099 0.000 1.150 220 P CA 1.310 64.361 63.100 -0.081 0.000 0.837 220 P CB -0.144 31.528 31.700 -0.047 0.000 0.786 221 S N -0.201 115.466 115.700 -0.055 0.000 2.370 221 S HA -0.250 4.220 4.470 0.000 0.000 0.226 221 S C 1.937 176.483 174.600 -0.089 0.000 1.033 221 S CA 1.334 59.506 58.200 -0.047 0.000 1.011 221 S CB -1.060 62.149 63.200 0.014 0.000 0.852 221 S HN 0.353 nan 8.310 nan 0.000 0.457 222 Q N 0.632 120.359 119.800 -0.121 0.000 2.050 222 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 222 Q C 2.271 178.048 176.000 -0.372 0.000 0.980 222 Q CA 1.020 56.713 55.803 -0.184 0.000 0.840 222 Q CB -0.347 28.262 28.738 -0.216 0.000 0.898 222 Q HN 0.427 nan 8.270 nan 0.000 0.424 223 L N 0.300 121.228 121.223 -0.490 0.000 2.141 223 L HA -0.149 4.191 4.340 0.000 0.000 0.209 223 L C 2.232 178.841 176.870 -0.434 0.000 1.094 223 L CA 0.726 55.135 54.840 -0.719 0.000 0.763 223 L CB -0.042 41.729 42.059 -0.480 0.000 0.908 223 L HN 0.166 nan 8.230 nan 0.000 0.437 224 S N -0.699 114.854 115.700 -0.245 0.000 2.382 224 S HA -0.160 4.310 4.470 0.000 0.000 0.228 224 S C 1.898 176.421 174.600 -0.128 0.000 1.027 224 S CA 1.085 59.194 58.200 -0.151 0.000 0.991 224 S CB -0.106 63.032 63.200 -0.103 0.000 0.823 224 S HN 0.308 nan 8.310 nan 0.000 0.469 225 M N 0.378 119.909 119.600 -0.114 0.000 2.296 225 M HA 0.029 4.510 4.480 0.000 0.000 0.265 225 M C 1.429 177.661 176.300 -0.113 0.000 1.064 225 M CA 1.065 56.310 55.300 -0.092 0.000 1.109 225 M CB -1.275 31.279 32.600 -0.077 0.000 1.396 225 M HN 0.257 nan 8.290 nan 0.000 0.430 226 F N 0.695 120.321 119.950 -0.540 0.000 2.171 226 F HA -0.138 4.389 4.527 0.000 0.000 0.300 226 F C 2.210 177.596 175.800 -0.691 0.000 1.090 226 F CA 1.129 58.583 58.000 -0.911 0.000 1.293 226 F CB -0.936 37.187 39.000 -1.462 0.000 1.013 226 F HN 0.195 nan 8.300 nan 0.000 0.486 227 R N -0.384 120.000 120.500 -0.195 0.000 2.323 227 R HA -0.016 4.324 4.340 0.000 0.000 0.198 227 R C 1.478 177.772 176.300 -0.009 0.000 0.988 227 R CA 1.179 57.278 56.100 -0.001 0.000 1.041 227 R CB -0.662 29.655 30.300 0.027 0.000 0.926 227 R HN 0.321 nan 8.270 nan 0.000 0.476 228 T N -2.633 111.876 114.554 -0.075 0.000 3.069 228 T HA 0.251 4.601 4.350 0.000 0.000 0.252 228 T C 0.700 175.341 174.700 -0.098 0.000 1.053 228 T CA -0.230 61.823 62.100 -0.079 0.000 0.964 228 T CB 0.165 68.973 68.868 -0.100 0.000 1.005 228 T HN -0.028 nan 8.240 nan 0.000 0.532 229 L N 1.012 122.187 121.223 -0.080 0.000 2.456 229 L HA 0.497 4.837 4.340 0.000 0.000 0.257 229 L C -0.346 176.473 176.870 -0.085 0.000 1.162 229 L CA -1.142 53.652 54.840 -0.077 0.000 0.808 229 L CB 0.716 42.779 42.059 0.007 0.000 1.136 229 L HN 0.121 nan 8.230 nan 0.000 0.466 230 L N 0.229 121.401 121.223 -0.085 0.000 2.370 230 L HA 0.311 4.651 4.340 0.000 0.000 0.266 230 L C 0.185 177.050 176.870 -0.008 0.000 1.002 230 L CA -0.028 54.782 54.840 -0.051 0.000 0.818 230 L CB 1.495 43.570 42.059 0.028 0.000 1.325 230 L HN 0.320 nan 8.230 nan 0.000 0.418 231 F N -0.653 119.352 119.950 0.091 0.000 2.416 231 F HA 0.056 4.584 4.527 0.000 0.000 0.296 231 F C 1.406 177.256 175.800 0.085 0.000 1.099 231 F CA 0.070 58.115 58.000 0.076 0.000 1.427 231 F CB -0.089 38.946 39.000 0.058 0.000 1.079 231 F HN 0.473 nan 8.300 nan 0.000 0.536 232 S N -0.466 115.404 115.700 0.283 0.000 2.616 232 S HA 0.649 5.119 4.470 0.000 0.000 0.277 232 S C 0.578 175.309 174.600 0.217 0.000 1.234 232 S CA -0.461 57.866 58.200 0.212 0.000 1.028 232 S CB 1.428 64.738 63.200 0.184 0.000 0.988 232 S HN 0.186 nan 8.310 nan 0.000 0.522 233 G N 0.926 109.810 108.800 0.141 0.000 2.516 233 G HA2 0.401 4.362 3.960 0.000 0.000 0.276 233 G HA3 0.401 4.362 3.960 0.000 0.000 0.276 233 G C -0.380 174.474 174.900 -0.076 0.000 1.390 233 G CA -1.155 43.995 45.100 0.083 0.000 1.050 233 G HN 0.754 nan 8.290 nan 0.000 0.519 234 R N -0.844 119.478 120.500 -0.296 0.000 2.390 234 R HA 0.448 4.788 4.340 0.000 0.000 0.291 234 R C 1.093 177.259 176.300 -0.224 0.000 1.070 234 R CA 0.845 56.606 56.100 -0.565 0.000 1.014 234 R CB 1.052 31.047 30.300 -0.508 0.000 1.007 234 R HN 0.970 nan 8.270 nan 0.000 0.466 235 G N 1.811 110.512 108.800 -0.165 0.000 2.308 235 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 235 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 235 G C 0.186 175.073 174.900 -0.021 0.000 1.032 235 G CA -0.248 44.813 45.100 -0.066 0.000 0.623 235 G HN 0.580 nan 8.290 nan 0.000 0.506 236 E N 1.028 121.222 120.200 -0.010 0.000 2.397 236 E HA 0.421 4.771 4.350 0.000 0.000 0.254 236 E C 0.333 176.965 176.600 0.054 0.000 1.231 236 E CA -0.331 56.086 56.400 0.029 0.000 0.954 236 E CB 0.669 30.398 29.700 0.048 0.000 1.024 236 E HN 0.462 nan 8.360 nan 0.000 0.481 237 E N 0.841 121.077 120.200 0.059 0.000 2.383 237 E HA -0.038 4.313 4.350 0.000 0.000 0.264 237 E C -0.692 175.964 176.600 0.094 0.000 1.050 237 E CA -0.111 56.328 56.400 0.067 0.000 0.896 237 E CB 0.596 30.329 29.700 0.055 0.000 0.982 237 E HN 0.259 nan 8.360 nan 0.000 0.424 238 E N 3.202 123.459 120.200 0.094 0.000 2.029 238 E HA -0.003 4.347 4.350 0.000 0.000 0.276 238 E C -0.940 175.728 176.600 0.113 0.000 1.163 238 E CA -0.006 56.459 56.400 0.107 0.000 0.909 238 E CB 0.496 30.247 29.700 0.085 0.000 1.046 238 E HN 0.284 nan 8.360 nan 0.000 0.406 239 D N 3.612 124.102 120.400 0.151 0.000 2.485 239 D HA 0.101 4.741 4.640 0.000 0.000 0.229 239 D C -0.273 176.162 176.300 0.226 0.000 1.101 239 D CA -0.719 53.404 54.000 0.206 0.000 0.906 239 D CB 0.653 41.599 40.800 0.242 0.000 1.019 239 D HN 0.022 nan 8.370 nan 0.000 0.516 240 V N 3.851 123.855 119.914 0.151 0.000 2.843 240 V HA -0.100 4.020 4.120 0.000 0.000 0.305 240 V C 1.196 177.231 176.094 -0.099 0.000 1.120 240 V CA 0.423 62.757 62.300 0.056 0.000 1.254 240 V CB 0.539 32.410 31.823 0.079 0.000 0.901 240 V HN 0.573 nan 8.190 nan 0.000 0.503 241 M N 6.321 125.732 119.600 -0.314 0.000 2.206 241 M HA 0.482 4.962 4.480 0.000 0.000 0.353 241 M C -0.836 175.405 176.300 -0.099 0.000 1.242 241 M CA -0.211 54.619 55.300 -0.784 0.000 1.179 241 M CB 0.237 32.507 32.600 -0.550 0.000 1.374 241 M HN 0.704 nan 8.290 nan 0.000 0.427 242 V N 1.724 121.598 119.914 -0.067 0.000 3.147 242 V HA 0.584 4.704 4.120 0.000 0.000 0.306 242 V C -0.189 175.968 176.094 0.104 0.000 1.209 242 V CA -1.141 61.227 62.300 0.112 0.000 1.023 242 V CB 1.908 33.866 31.823 0.225 0.000 1.059 242 V HN 0.836 nan 8.190 nan 0.000 0.435 243 N N 1.917 120.693 118.700 0.127 0.000 2.740 243 N HA -0.168 4.572 4.740 0.000 0.000 0.248 243 N C 0.185 175.595 175.510 -0.166 0.000 1.062 243 N CA 1.275 54.406 53.050 0.136 0.000 0.704 243 N CB -1.281 37.306 38.487 0.166 0.000 0.968 243 N HN 1.139 nan 8.380 nan 0.000 0.547 244 N N -0.006 118.563 118.700 -0.220 0.000 2.802 244 N HA 0.043 4.783 4.740 0.000 0.000 0.288 244 N C -0.430 175.040 175.510 -0.066 0.000 1.268 244 N CA -0.331 52.465 53.050 -0.423 0.000 1.035 244 N CB -0.634 37.237 38.487 -1.026 0.000 1.353 244 N HN 0.498 nan 8.380 nan 0.000 0.522 245 Y N -2.243 118.153 120.300 0.161 0.000 2.499 245 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 245 Y C 0.134 176.139 175.900 0.174 0.000 0.987 245 Y CA -1.657 56.567 58.100 0.206 0.000 1.044 245 Y CB 1.090 39.652 38.460 0.170 0.000 1.245 245 Y HN -0.056 nan 8.280 nan 0.000 0.461 246 R N 3.992 124.652 120.500 0.267 0.000 2.490 246 R HA 0.445 4.786 4.340 0.000 0.000 0.278 246 R C -2.488 173.930 176.300 0.196 0.000 1.069 246 R CA -1.820 54.371 56.100 0.152 0.000 1.080 246 R CB 0.708 31.068 30.300 0.101 0.000 1.030 246 R HN 0.628 nan 8.270 nan 0.000 0.491 247 P HA 0.028 nan 4.420 nan 0.000 0.276 247 P C -0.589 176.726 177.300 0.025 0.000 1.244 247 P CA -0.595 62.569 63.100 0.105 0.000 0.801 247 P CB 0.585 32.317 31.700 0.052 0.000 1.006 248 L N 1.989 123.210 121.223 -0.003 0.000 2.543 248 L HA -0.012 4.328 4.340 0.000 0.000 0.285 248 L C 1.000 177.831 176.870 -0.065 0.000 1.236 248 L CA 1.246 56.049 54.840 -0.061 0.000 0.871 248 L CB -0.844 41.179 42.059 -0.061 0.000 1.121 248 L HN 0.393 nan 8.230 nan 0.000 0.501 249 Q N 4.291 124.033 119.800 -0.096 0.000 2.399 249 Q HA 0.538 4.879 4.340 0.000 0.000 0.276 249 Q C -2.266 173.679 176.000 -0.092 0.000 1.098 249 Q CA -1.846 53.911 55.803 -0.078 0.000 0.827 249 Q CB 1.483 30.180 28.738 -0.068 0.000 1.386 249 Q HN 0.401 nan 8.270 nan 0.000 0.443 250 P HA 0.036 nan 4.420 nan 0.000 0.271 250 P C 0.537 177.783 177.300 -0.091 0.000 1.216 250 P CA -0.228 62.828 63.100 -0.073 0.000 0.776 250 P CB 0.932 32.603 31.700 -0.049 0.000 0.881 251 L N 3.653 124.810 121.223 -0.110 0.000 2.141 251 L HA -0.116 4.224 4.340 0.000 0.000 0.209 251 L C 1.467 178.292 176.870 -0.075 0.000 1.094 251 L CA 1.383 56.143 54.840 -0.132 0.000 0.763 251 L CB -0.481 41.494 42.059 -0.140 0.000 0.908 251 L HN 0.465 nan 8.230 nan 0.000 0.437 252 R N -0.569 119.899 120.500 -0.053 0.000 3.982 252 R HA -0.262 4.079 4.340 0.000 0.000 0.360 252 R C 0.438 176.723 176.300 -0.025 0.000 0.241 252 R CA 1.565 57.648 56.100 -0.030 0.000 1.177 252 R CB -2.009 28.283 30.300 -0.014 0.000 1.024 252 R HN 0.308 nan 8.270 nan 0.000 0.550 253 D N 2.228 122.622 120.400 -0.010 0.000 2.525 253 D HA 0.184 4.824 4.640 0.000 0.000 0.229 253 D C 0.114 176.418 176.300 0.007 0.000 1.202 253 D CA 0.061 54.058 54.000 -0.005 0.000 0.828 253 D CB 0.192 40.993 40.800 0.001 0.000 1.008 253 D HN 0.089 nan 8.370 nan 0.000 0.493 254 R N 0.922 121.427 120.500 0.007 0.000 2.582 254 R HA 0.217 4.557 4.340 0.000 0.000 0.271 254 R C 0.689 177.010 176.300 0.034 0.000 1.078 254 R CA -0.328 55.795 56.100 0.038 0.000 1.127 254 R CB 0.979 31.315 30.300 0.060 0.000 1.038 254 R HN -0.040 nan 8.270 nan 0.000 0.500 255 K N 2.125 122.566 120.400 0.069 0.000 2.263 255 K HA 0.186 4.507 4.320 0.000 0.000 0.282 255 K C -0.651 176.018 176.600 0.115 0.000 1.089 255 K CA -0.540 55.787 56.287 0.066 0.000 0.907 255 K CB 0.722 33.259 32.500 0.061 0.000 1.148 255 K HN 0.235 nan 8.250 nan 0.000 0.470 256 L N 5.143 126.419 121.223 0.088 0.000 2.328 256 L HA 0.189 4.529 4.340 0.000 0.000 0.280 256 L C -0.308 176.666 176.870 0.174 0.000 1.111 256 L CA -0.254 54.679 54.840 0.156 0.000 0.909 256 L CB 0.054 42.150 42.059 0.061 0.000 1.277 256 L HN 0.675 nan 8.230 nan 0.000 0.433 257 R N 2.533 123.153 120.500 0.201 0.000 2.474 257 R HA 0.738 5.078 4.340 0.000 0.000 0.295 257 R C -0.525 175.870 176.300 0.159 0.000 0.980 257 R CA -0.378 55.803 56.100 0.134 0.000 0.934 257 R CB 1.107 31.440 30.300 0.055 0.000 1.101 257 R HN 0.621 nan 8.270 nan 0.000 0.469 258 S N 0.418 116.136 115.700 0.029 0.000 2.593 258 S HA 0.176 4.646 4.470 0.000 0.000 0.297 258 S C 0.708 175.131 174.600 -0.295 0.000 1.112 258 S CA -0.449 57.613 58.200 -0.229 0.000 1.043 258 S CB 1.816 64.638 63.200 -0.629 0.000 1.054 258 S HN 0.755 nan 8.310 nan 0.000 0.516 259 S N 0.231 115.649 115.700 -0.470 0.000 2.548 259 S HA 0.267 4.738 4.470 0.000 0.000 0.215 259 S C 0.168 174.820 174.600 0.087 0.000 0.976 259 S CA -0.648 57.368 58.200 -0.307 0.000 0.908 259 S CB -0.939 61.790 63.200 -0.786 0.000 0.781 259 S HN 0.799 nan 8.310 nan 0.000 0.519 260 F N 1.220 121.183 119.950 0.021 0.000 2.618 260 F HA 0.875 5.402 4.527 0.000 0.000 0.332 260 F C -0.171 175.514 175.800 -0.191 0.000 1.061 260 F CA -1.604 56.344 58.000 -0.087 0.000 0.974 260 F CB 1.085 39.962 39.000 -0.204 0.000 1.310 260 F HN 0.107 nan 8.300 nan 0.000 0.491 261 R N 0.000 120.334 120.500 -0.276 0.000 2.786 261 R HA 0.000 4.340 4.340 0.000 0.000 0.208 261 R CA 0.000 55.903 56.100 -0.328 0.000 0.921 261 R CB 0.000 29.787 30.300 -0.855 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535