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 2q4c_1_B DATA FIRST_RESID 1 DATA SEQUENCE SATLKVSDSV PAPSDDAEQL RTAXXXXXXX EDLIISILAH RSAEQRKVIR DATA SEQUENCE QAYHETYGED LLKTLDXXXS NDFERAILLW TLEPGERDAL LANEATKRWT DATA SEQUENCE SSNQVLMEVA CTRTSTQLLH ARQAYHARYK KSLEEDVAHH TTGDFRKLLV DATA SEQUENCE SLVTSYRYEG DEVNMTLAKQ EAKLVHEKIK DKHYNDEDVI RILSTRSKAQ DATA SEQUENCE INATFNRYQD DHGEEILKSL EEGDDDDKFL ALLRSTIQCL TRPELYFVDV DATA SEQUENCE LRSAINKTGT DEGALTRIVT TRAEIDLKVI GEEYQRRNSI PLEKAITKDT DATA SEQUENCE RGDYEKMLVA LLGEDDA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 A N 1.570 124.409 122.820 0.031 0.000 2.311 2 A HA 0.697 5.016 4.320 -0.002 0.000 0.272 2 A C 1.266 178.870 177.584 0.033 0.000 1.438 2 A CA 0.868 52.926 52.037 0.036 0.000 0.819 2 A CB -0.158 18.867 19.000 0.043 0.000 1.336 2 A HN 0.284 nan 8.150 nan 0.000 0.528 3 T N -1.195 113.381 114.554 0.037 0.000 3.400 3 T HA 0.206 4.555 4.350 -0.002 0.000 0.228 3 T C 0.864 175.583 174.700 0.032 0.000 0.992 3 T CA 0.174 62.289 62.100 0.026 0.000 1.222 3 T CB -0.972 67.902 68.868 0.010 0.000 1.236 3 T HN 0.599 nan 8.240 nan 0.000 0.357 4 L N 2.642 123.895 121.223 0.049 0.000 2.640 4 L HA -0.036 4.303 4.340 -0.002 0.000 0.300 4 L C -0.466 176.446 176.870 0.071 0.000 1.259 4 L CA 0.455 55.336 54.840 0.070 0.000 0.879 4 L CB 0.298 42.444 42.059 0.145 0.000 1.125 4 L HN 0.182 nan 8.230 nan 0.000 0.507 5 K N 4.936 125.378 120.400 0.070 0.000 2.257 5 K HA 0.242 4.560 4.320 -0.002 0.000 0.270 5 K C -0.724 175.909 176.600 0.056 0.000 1.098 5 K CA -0.605 55.706 56.287 0.040 0.000 0.943 5 K CB 1.070 33.568 32.500 -0.003 0.000 1.316 5 K HN 0.441 nan 8.250 nan 0.000 0.447 6 V N 3.976 123.925 119.914 0.059 0.000 2.382 6 V HA -0.081 4.038 4.120 -0.002 0.000 0.250 6 V C 0.505 176.615 176.094 0.026 0.000 1.069 6 V CA -0.147 62.193 62.300 0.066 0.000 1.130 6 V CB -0.778 31.078 31.823 0.056 0.000 1.165 6 V HN 0.803 nan 8.190 nan 0.000 0.483 7 S N 2.683 118.386 115.700 0.005 0.000 2.673 7 S HA -0.034 4.435 4.470 -0.002 0.000 0.308 7 S C -0.099 174.497 174.600 -0.007 0.000 1.246 7 S CA -0.479 57.694 58.200 -0.044 0.000 1.077 7 S CB 0.252 63.401 63.200 -0.085 0.000 0.814 7 S HN 0.767 nan 8.310 nan 0.000 0.503 8 D N 2.188 122.579 120.400 -0.014 0.000 2.377 8 D HA 0.321 4.960 4.640 -0.002 0.000 0.245 8 D C 0.177 176.477 176.300 0.000 0.000 1.196 8 D CA 0.431 54.430 54.000 -0.002 0.000 0.962 8 D CB 0.504 41.301 40.800 -0.005 0.000 1.127 8 D HN 0.711 nan 8.370 nan 0.000 0.471 9 S N -0.883 114.820 115.700 0.005 0.000 3.749 9 S HA -0.133 4.336 4.470 -0.002 0.000 0.348 9 S C -0.025 174.583 174.600 0.014 0.000 1.045 9 S CA 0.072 58.276 58.200 0.007 0.000 1.051 9 S CB -1.673 61.529 63.200 0.003 0.000 0.898 9 S HN 0.401 nan 8.310 nan 0.000 0.472 10 V N 3.081 123.006 119.914 0.019 0.000 2.763 10 V HA 0.151 4.270 4.120 -0.002 0.000 0.306 10 V C -0.066 176.045 176.094 0.027 0.000 1.059 10 V CA -0.748 61.569 62.300 0.029 0.000 1.138 10 V CB -0.093 31.749 31.823 0.032 0.000 0.940 10 V HN 0.416 nan 8.190 nan 0.000 0.489 11 P HA 0.327 nan 4.420 nan 0.000 0.293 11 P C -0.626 176.691 177.300 0.028 0.000 1.298 11 P CA -0.472 62.647 63.100 0.031 0.000 0.757 11 P CB 0.665 32.388 31.700 0.039 0.000 1.262 12 A N 0.729 123.564 122.820 0.026 0.000 2.388 12 A HA 0.332 4.651 4.320 -0.002 0.000 0.257 12 A C -1.117 176.482 177.584 0.026 0.000 1.095 12 A CA -1.205 50.845 52.037 0.021 0.000 0.791 12 A CB -0.586 18.424 19.000 0.016 0.000 1.029 12 A HN 0.428 nan 8.150 nan 0.000 0.489 13 P HA -0.242 nan 4.420 nan 0.000 0.213 13 P C 1.625 178.943 177.300 0.030 0.000 1.170 13 P CA 2.423 65.538 63.100 0.025 0.000 0.902 13 P CB -0.218 31.491 31.700 0.015 0.000 0.789 14 S N -0.573 115.135 115.700 0.014 0.000 2.402 14 S HA -0.192 4.277 4.470 -0.002 0.000 0.233 14 S C 1.794 176.408 174.600 0.025 0.000 1.030 14 S CA 1.611 59.814 58.200 0.004 0.000 1.003 14 S CB -1.315 61.875 63.200 -0.015 0.000 0.813 14 S HN 0.087 nan 8.310 nan 0.000 0.477 15 D N 1.485 121.904 120.400 0.032 0.000 2.234 15 D HA -0.020 4.619 4.640 -0.002 0.000 0.205 15 D C 1.451 177.789 176.300 0.064 0.000 0.962 15 D CA 0.897 54.923 54.000 0.044 0.000 0.855 15 D CB -0.278 40.543 40.800 0.036 0.000 0.951 15 D HN 0.451 nan 8.370 nan 0.000 0.500 16 D N 0.823 121.263 120.400 0.066 0.000 2.084 16 D HA -0.075 4.564 4.640 -0.002 0.000 0.196 16 D C 2.077 178.447 176.300 0.117 0.000 0.985 16 D CA 0.933 54.981 54.000 0.081 0.000 0.826 16 D CB -0.057 40.783 40.800 0.068 0.000 0.978 16 D HN 0.059 nan 8.370 nan 0.000 0.456 17 A N 1.409 124.312 122.820 0.138 0.000 1.883 17 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 17 A C 2.007 179.766 177.584 0.290 0.000 1.186 17 A CA 1.599 53.789 52.037 0.255 0.000 0.624 17 A CB -0.680 18.459 19.000 0.231 0.000 0.822 17 A HN 0.228 nan 8.150 nan 0.000 0.444 18 E N -0.737 119.567 120.200 0.173 0.000 2.338 18 E HA -0.169 4.180 4.350 -0.002 0.000 0.197 18 E C 2.131 178.828 176.600 0.160 0.000 1.007 18 E CA 0.791 57.294 56.400 0.172 0.000 0.849 18 E CB -0.048 29.712 29.700 0.099 0.000 0.774 18 E HN 0.542 nan 8.360 nan 0.000 0.506 19 Q N 0.258 120.142 119.800 0.139 0.000 2.062 19 Q HA -0.022 4.317 4.340 -0.002 0.000 0.196 19 Q C 2.346 178.422 176.000 0.127 0.000 0.967 19 Q CA 0.815 56.686 55.803 0.113 0.000 0.832 19 Q CB -0.053 28.740 28.738 0.092 0.000 0.899 19 Q HN 0.361 nan 8.270 nan 0.000 0.442 20 L N 0.555 121.869 121.223 0.152 0.000 2.191 20 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 20 L C 2.500 179.481 176.870 0.185 0.000 1.103 20 L CA 0.764 55.688 54.840 0.140 0.000 0.769 20 L CB -0.396 41.726 42.059 0.104 0.000 0.908 20 L HN 0.111 nan 8.230 nan 0.000 0.438 21 R N 0.671 121.332 120.500 0.269 0.000 2.083 21 R HA -0.146 4.193 4.340 -0.002 0.000 0.237 21 R C 2.098 178.475 176.300 0.127 0.000 1.137 21 R CA 2.225 58.481 56.100 0.260 0.000 0.951 21 R CB -1.069 29.409 30.300 0.297 0.000 0.851 21 R HN 0.167 nan 8.270 nan 0.000 0.434 22 T N 0.326 114.946 114.554 0.109 0.000 2.977 22 T HA 0.111 4.460 4.350 -0.002 0.000 0.271 22 T C 0.690 175.427 174.700 0.062 0.000 1.105 22 T CA 0.917 63.059 62.100 0.070 0.000 1.116 22 T CB -0.235 68.671 68.868 0.064 0.000 0.878 22 T HN 0.450 nan 8.240 nan 0.000 0.509 32 D N -0.742 119.633 120.400 -0.041 0.000 2.615 32 D HA 0.138 4.777 4.640 -0.002 0.000 0.274 32 D C 0.658 176.969 176.300 0.017 0.000 1.512 32 D CA -0.031 53.943 54.000 -0.043 0.000 0.803 32 D CB 0.984 41.729 40.800 -0.091 0.000 1.182 32 D HN 0.005 nan 8.370 nan 0.000 0.473 33 L N 0.368 121.615 121.223 0.041 0.000 2.375 33 L HA 0.329 4.668 4.340 -0.002 0.000 0.215 33 L C 1.260 178.168 176.870 0.064 0.000 1.108 33 L CA 1.209 56.078 54.840 0.050 0.000 0.830 33 L CB -0.055 42.034 42.059 0.050 0.000 0.959 33 L HN 0.043 nan 8.230 nan 0.000 0.457 34 I N -0.877 119.747 120.570 0.090 0.000 2.676 34 I HA -0.244 3.925 4.170 -0.002 0.000 0.259 34 I C 2.195 178.343 176.117 0.052 0.000 1.194 34 I CA 0.975 62.328 61.300 0.089 0.000 1.473 34 I CB -0.268 37.807 38.000 0.125 0.000 1.096 34 I HN 0.215 nan 8.210 nan 0.000 0.443 35 I N 0.836 121.434 120.570 0.046 0.000 2.179 35 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 35 I C 2.675 178.643 176.117 -0.248 0.000 1.088 35 I CA 1.784 63.042 61.300 -0.070 0.000 1.357 35 I CB -0.386 37.596 38.000 -0.031 0.000 1.051 35 I HN 0.308 nan 8.210 nan 0.000 0.409 36 S N 0.215 115.861 115.700 -0.090 0.000 2.547 36 S HA 0.027 4.496 4.470 -0.002 0.000 0.235 36 S C 1.616 176.309 174.600 0.155 0.000 0.980 36 S CA 0.619 58.857 58.200 0.063 0.000 0.941 36 S CB -0.355 62.945 63.200 0.167 0.000 0.763 36 S HN 0.451 nan 8.310 nan 0.000 0.532 37 I N -0.565 120.030 120.570 0.041 0.000 3.366 37 I HA 0.164 4.333 4.170 -0.002 0.000 0.267 37 I C 2.211 178.383 176.117 0.091 0.000 1.149 37 I CA 0.076 61.432 61.300 0.094 0.000 1.436 37 I CB -0.148 37.902 38.000 0.084 0.000 1.379 37 I HN 0.210 nan 8.210 nan 0.000 0.460 38 L N 1.168 122.431 121.223 0.068 0.000 1.937 38 L HA -0.143 4.196 4.340 -0.002 0.000 0.213 38 L C 2.395 179.449 176.870 0.306 0.000 1.077 38 L CA 1.699 56.645 54.840 0.176 0.000 0.758 38 L CB -0.464 41.714 42.059 0.199 0.000 0.888 38 L HN 0.221 nan 8.230 nan 0.000 0.433 39 A N -1.691 121.172 122.820 0.072 0.000 2.263 39 A HA -0.135 4.184 4.320 -0.002 0.000 0.205 39 A C 0.691 178.328 177.584 0.090 0.000 1.226 39 A CA 0.744 52.763 52.037 -0.031 0.000 0.810 39 A CB -1.052 17.682 19.000 -0.444 0.000 0.784 39 A HN 0.645 nan 8.150 nan 0.000 0.486 40 H N -0.629 118.526 119.070 0.142 0.000 2.562 40 H HA 0.300 4.854 4.556 -0.002 0.000 0.249 40 H C -0.448 174.938 175.328 0.096 0.000 1.195 40 H CA -0.715 55.389 56.048 0.093 0.000 0.938 40 H CB 0.396 30.193 29.762 0.057 0.000 1.891 40 H HN 0.181 nan 8.280 nan 0.000 0.595 41 R N 0.656 121.296 120.500 0.234 0.000 2.680 41 R HA 0.213 4.552 4.340 -0.002 0.000 0.269 41 R C -0.517 175.846 176.300 0.105 0.000 1.026 41 R CA -0.655 55.529 56.100 0.139 0.000 0.889 41 R CB 1.596 31.959 30.300 0.105 0.000 1.241 41 R HN 0.271 nan 8.270 nan 0.000 0.463 42 S N 0.108 115.839 115.700 0.052 0.000 2.564 42 S HA 0.251 4.720 4.470 -0.002 0.000 0.278 42 S C 1.444 176.018 174.600 -0.043 0.000 1.333 42 S CA 0.009 58.218 58.200 0.015 0.000 1.048 42 S CB 1.493 64.698 63.200 0.009 0.000 0.900 42 S HN 0.712 nan 8.310 nan 0.000 0.505 43 A N 2.158 124.918 122.820 -0.100 0.000 1.985 43 A HA -0.226 4.093 4.320 -0.002 0.000 0.223 43 A C 2.204 179.708 177.584 -0.133 0.000 1.189 43 A CA 1.964 53.892 52.037 -0.181 0.000 0.658 43 A CB -0.915 17.966 19.000 -0.199 0.000 0.820 43 A HN 0.886 nan 8.150 nan 0.000 0.464 44 E N -0.340 119.809 120.200 -0.085 0.000 2.077 44 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 44 E C 2.286 178.855 176.600 -0.051 0.000 0.989 44 E CA 1.518 57.879 56.400 -0.065 0.000 0.800 44 E CB -0.361 29.314 29.700 -0.043 0.000 0.746 44 E HN 0.849 nan 8.360 nan 0.000 0.452 45 Q N 0.000 119.778 119.800 -0.036 0.000 2.050 45 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 45 Q C 2.327 178.310 176.000 -0.027 0.000 0.980 45 Q CA 1.101 56.894 55.803 -0.017 0.000 0.840 45 Q CB -0.180 28.561 28.738 0.006 0.000 0.898 45 Q HN 0.166 nan 8.270 nan 0.000 0.424 46 R N 0.977 121.444 120.500 -0.056 0.000 2.073 46 R HA -0.132 4.207 4.340 -0.002 0.000 0.234 46 R C 2.320 178.566 176.300 -0.090 0.000 1.134 46 R CA 1.272 57.324 56.100 -0.081 0.000 0.952 46 R CB -0.347 29.853 30.300 -0.166 0.000 0.850 46 R HN 0.181 nan 8.270 nan 0.000 0.433 47 K N 1.094 121.431 120.400 -0.106 0.000 2.074 47 K HA -0.144 4.175 4.320 -0.002 0.000 0.209 47 K C 1.944 178.514 176.600 -0.051 0.000 1.048 47 K CA 1.476 57.707 56.287 -0.094 0.000 0.926 47 K CB 0.024 32.464 32.500 -0.099 0.000 0.713 47 K HN 0.005 nan 8.250 nan 0.000 0.444 48 V N 1.662 121.555 119.914 -0.034 0.000 2.515 48 V HA -0.240 3.879 4.120 -0.002 0.000 0.250 48 V C 2.253 178.355 176.094 0.013 0.000 1.058 48 V CA 1.533 63.828 62.300 -0.008 0.000 1.064 48 V CB -0.338 31.482 31.823 -0.005 0.000 0.675 48 V HN 0.322 nan 8.190 nan 0.000 0.461 49 I N -0.187 120.389 120.570 0.009 0.000 2.099 49 I HA -0.311 3.858 4.170 -0.002 0.000 0.239 49 I C 2.778 178.937 176.117 0.070 0.000 1.066 49 I CA 1.872 63.195 61.300 0.038 0.000 1.324 49 I CB -0.505 37.502 38.000 0.011 0.000 1.037 49 I HN 0.212 nan 8.210 nan 0.000 0.401 50 R N 0.064 120.572 120.500 0.013 0.000 2.127 50 R HA -0.238 4.101 4.340 -0.002 0.000 0.238 50 R C 2.293 178.671 176.300 0.130 0.000 1.134 50 R CA 1.414 57.534 56.100 0.034 0.000 0.975 50 R CB -0.312 29.958 30.300 -0.050 0.000 0.865 50 R HN 0.345 nan 8.270 nan 0.000 0.447 51 Q N 0.544 120.391 119.800 0.078 0.000 1.993 51 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 51 Q C 1.993 178.047 176.000 0.090 0.000 0.984 51 Q CA 2.189 58.042 55.803 0.083 0.000 0.837 51 Q CB -0.313 28.445 28.738 0.034 0.000 0.902 51 Q HN 0.321 nan 8.270 nan 0.000 0.423 52 A N -0.779 122.081 122.820 0.067 0.000 1.898 52 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 52 A C 2.049 179.647 177.584 0.023 0.000 1.181 52 A CA 1.545 53.598 52.037 0.027 0.000 0.620 52 A CB -1.092 17.921 19.000 0.021 0.000 0.819 52 A HN 0.635 nan 8.150 nan 0.000 0.442 53 Y N -0.336 119.949 120.300 -0.025 0.000 2.242 53 Y HA -0.216 4.333 4.550 -0.002 0.000 0.291 53 Y C 2.336 178.245 175.900 0.015 0.000 1.137 53 Y CA 2.273 60.360 58.100 -0.022 0.000 1.181 53 Y CB -0.495 38.012 38.460 0.079 0.000 0.989 53 Y HN 0.554 nan 8.280 nan 0.000 0.527 54 H N 0.337 119.539 119.070 0.220 0.000 2.395 54 H HA 0.039 4.594 4.556 -0.002 0.000 0.299 54 H C 1.175 176.492 175.328 -0.018 0.000 1.070 54 H CA 1.811 57.943 56.048 0.141 0.000 1.356 54 H CB -0.082 29.761 29.762 0.135 0.000 1.401 54 H HN 0.465 nan 8.280 nan 0.000 0.524 55 E N -0.710 119.426 120.200 -0.106 0.000 2.365 55 E HA 0.035 4.384 4.350 -0.002 0.000 0.188 55 E C 0.303 176.759 176.600 -0.241 0.000 1.102 55 E CA 0.418 56.704 56.400 -0.191 0.000 0.927 55 E CB 0.397 30.038 29.700 -0.099 0.000 1.073 55 E HN 0.384 nan 8.360 nan 0.000 0.467 56 T N -1.083 113.250 114.554 -0.368 0.000 2.992 56 T HA 0.064 4.413 4.350 -0.002 0.000 0.255 56 T C 0.084 174.390 174.700 -0.656 0.000 0.938 56 T CA -0.005 61.752 62.100 -0.570 0.000 0.895 56 T CB 0.335 68.710 68.868 -0.821 0.000 1.221 56 T HN 0.138 nan 8.240 nan 0.000 0.512 57 Y N 0.316 120.470 120.300 -0.242 0.000 2.717 57 Y HA 0.481 5.030 4.550 -0.002 0.000 0.250 57 Y C 1.597 177.420 175.900 -0.129 0.000 1.149 57 Y CA -1.019 56.957 58.100 -0.206 0.000 1.211 57 Y CB 0.125 38.395 38.460 -0.316 0.000 1.289 57 Y HN 0.191 nan 8.280 nan 0.000 0.552 58 G N 0.955 109.701 108.800 -0.090 0.000 2.244 58 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.274 58 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.274 58 G C 0.218 175.160 174.900 0.070 0.000 1.002 58 G CA 1.146 46.163 45.100 -0.138 0.000 0.740 58 G HN 0.442 nan 8.290 nan 0.000 0.516 59 E N -0.515 119.863 120.200 0.297 0.000 2.356 59 E HA 0.454 4.803 4.350 -0.002 0.000 0.275 59 E C -1.450 175.551 176.600 0.669 0.000 0.904 59 E CA -0.924 55.752 56.400 0.460 0.000 0.757 59 E CB 1.415 31.275 29.700 0.267 0.000 1.232 59 E HN 0.053 nan 8.360 nan 0.000 0.442 60 D N 2.083 122.653 120.400 0.284 0.000 2.264 60 D HA 0.070 4.709 4.640 -0.002 0.000 0.249 60 D C 0.930 177.309 176.300 0.133 0.000 1.070 60 D CA -0.446 53.619 54.000 0.109 0.000 0.912 60 D CB 1.321 41.998 40.800 -0.204 0.000 1.193 60 D HN 0.391 nan 8.370 nan 0.000 0.427 61 L N 3.550 124.693 121.223 -0.134 0.000 2.265 61 L HA 0.021 4.360 4.340 -0.002 0.000 0.215 61 L C 1.231 178.000 176.870 -0.168 0.000 1.117 61 L CA 1.615 56.218 54.840 -0.396 0.000 0.782 61 L CB -0.290 41.268 42.059 -0.835 0.000 0.914 61 L HN 0.645 nan 8.230 nan 0.000 0.441 62 L N -0.904 120.244 121.223 -0.125 0.000 2.591 62 L HA -0.022 4.317 4.340 -0.002 0.000 0.228 62 L C 2.316 179.155 176.870 -0.051 0.000 1.133 62 L CA 0.261 55.047 54.840 -0.090 0.000 0.880 62 L CB -0.395 41.604 42.059 -0.099 0.000 1.033 62 L HN 0.325 nan 8.230 nan 0.000 0.450 63 K N 0.279 120.665 120.400 -0.025 0.000 2.026 63 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 63 K C 1.944 178.545 176.600 0.003 0.000 1.048 63 K CA 1.863 58.148 56.287 -0.004 0.000 0.929 63 K CB -0.079 32.438 32.500 0.028 0.000 0.713 63 K HN 0.058 nan 8.250 nan 0.000 0.439 64 T N -0.177 114.383 114.554 0.012 0.000 3.160 64 T HA 0.064 4.413 4.350 -0.002 0.000 0.257 64 T C 0.891 175.594 174.700 0.004 0.000 1.147 64 T CA 0.391 62.500 62.100 0.014 0.000 1.064 64 T CB 0.019 68.903 68.868 0.027 0.000 0.949 64 T HN 0.227 nan 8.240 nan 0.000 0.526 65 L N 0.331 121.547 121.223 -0.012 0.000 3.429 65 L HA 0.444 4.783 4.340 -0.002 0.000 0.311 65 L C 0.024 176.877 176.870 -0.028 0.000 1.274 65 L CA -0.481 54.347 54.840 -0.020 0.000 1.037 65 L CB 0.652 42.689 42.059 -0.037 0.000 1.433 65 L HN 0.097 nan 8.230 nan 0.000 0.614 71 N N 0.738 119.428 118.700 -0.016 0.000 2.846 71 N HA 0.137 4.876 4.740 -0.002 0.000 0.248 71 N C -0.554 174.927 175.510 -0.049 0.000 1.097 71 N CA -0.258 52.786 53.050 -0.010 0.000 1.013 71 N CB 1.498 40.012 38.487 0.046 0.000 1.686 71 N HN -0.143 nan 8.380 nan 0.000 0.520 72 D N 1.133 121.459 120.400 -0.123 0.000 2.126 72 D HA -0.148 4.491 4.640 -0.002 0.000 0.190 72 D C 1.423 177.610 176.300 -0.188 0.000 1.001 72 D CA 1.675 55.459 54.000 -0.361 0.000 0.841 72 D CB -0.128 40.296 40.800 -0.628 0.000 0.949 72 D HN 0.513 nan 8.370 nan 0.000 0.446 73 F N 1.491 121.414 119.950 -0.045 0.000 2.171 73 F HA -0.111 4.415 4.527 -0.002 0.000 0.300 73 F C 2.058 177.886 175.800 0.046 0.000 1.090 73 F CA 1.351 59.416 58.000 0.108 0.000 1.293 73 F CB -0.138 38.917 39.000 0.091 0.000 1.013 73 F HN -0.020 nan 8.300 nan 0.000 0.486 74 E N -0.415 119.795 120.200 0.016 0.000 2.110 74 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 74 E C 2.211 178.743 176.600 -0.113 0.000 0.988 74 E CA 1.109 57.465 56.400 -0.073 0.000 0.804 74 E CB -0.208 29.494 29.700 0.004 0.000 0.745 74 E HN 0.193 nan 8.360 nan 0.000 0.458 75 R N 1.417 121.861 120.500 -0.093 0.000 2.070 75 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 75 R C 2.143 178.407 176.300 -0.061 0.000 1.138 75 R CA 1.874 57.926 56.100 -0.079 0.000 0.936 75 R CB -0.934 29.302 30.300 -0.106 0.000 0.839 75 R HN 0.123 nan 8.270 nan 0.000 0.429 76 A N 1.090 123.881 122.820 -0.048 0.000 1.986 76 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 76 A C 2.176 179.721 177.584 -0.065 0.000 1.171 76 A CA 1.659 53.704 52.037 0.012 0.000 0.640 76 A CB -0.686 18.398 19.000 0.139 0.000 0.811 76 A HN 0.365 nan 8.150 nan 0.000 0.451 77 I N -0.873 119.565 120.570 -0.219 0.000 2.072 77 I HA -0.207 3.962 4.170 -0.002 0.000 0.235 77 I C 2.443 178.525 176.117 -0.058 0.000 1.058 77 I CA 1.638 62.807 61.300 -0.218 0.000 1.320 77 I CB -1.280 36.518 38.000 -0.336 0.000 1.047 77 I HN 0.437 nan 8.210 nan 0.000 0.397 78 L N 0.982 122.163 121.223 -0.069 0.000 1.965 78 L HA -0.283 4.056 4.340 -0.002 0.000 0.226 78 L C 2.406 179.270 176.870 -0.010 0.000 1.083 78 L CA 2.095 56.908 54.840 -0.044 0.000 0.790 78 L CB -1.180 40.855 42.059 -0.040 0.000 0.898 78 L HN 0.142 nan 8.230 nan 0.000 0.439 79 L N -1.017 120.219 121.223 0.022 0.000 2.051 79 L HA -0.314 4.025 4.340 -0.002 0.000 0.214 79 L C 2.401 179.332 176.870 0.101 0.000 1.076 79 L CA 2.382 57.256 54.840 0.058 0.000 0.758 79 L CB -1.517 40.591 42.059 0.083 0.000 0.890 79 L HN 0.616 nan 8.230 nan 0.000 0.433 80 W N -0.097 121.153 121.300 -0.083 0.000 2.436 80 W HA -0.168 4.490 4.660 -0.002 0.000 0.284 80 W C 1.947 178.415 176.519 -0.086 0.000 1.225 80 W CA 1.528 58.822 57.345 -0.085 0.000 1.271 80 W CB 0.084 29.481 29.460 -0.104 0.000 1.114 80 W HN 0.190 nan 8.180 nan 0.000 0.559 81 T N 1.605 116.112 114.554 -0.079 0.000 2.896 81 T HA 0.011 4.360 4.350 -0.002 0.000 0.263 81 T C 1.057 175.642 174.700 -0.192 0.000 1.050 81 T CA 0.464 62.464 62.100 -0.167 0.000 1.140 81 T CB -0.337 68.468 68.868 -0.106 0.000 0.877 81 T HN -0.159 nan 8.240 nan 0.000 0.457 82 L N 1.743 122.878 121.223 -0.146 0.000 2.452 82 L HA 0.213 4.552 4.340 -0.002 0.000 0.267 82 L C 0.775 177.546 176.870 -0.165 0.000 1.188 82 L CA -0.427 54.332 54.840 -0.135 0.000 0.821 82 L CB 0.425 42.429 42.059 -0.092 0.000 1.102 82 L HN 0.176 nan 8.230 nan 0.000 0.470 83 E N 3.203 123.315 120.200 -0.147 0.000 2.404 83 E HA 0.010 4.359 4.350 -0.002 0.000 0.261 83 E C -1.432 175.101 176.600 -0.113 0.000 1.074 83 E CA -1.388 54.919 56.400 -0.155 0.000 0.917 83 E CB 0.567 30.181 29.700 -0.143 0.000 0.965 83 E HN 0.414 nan 8.360 nan 0.000 0.433 84 P HA -0.252 nan 4.420 nan 0.000 0.216 84 P C 1.269 178.574 177.300 0.009 0.000 1.154 84 P CA 1.806 64.881 63.100 -0.042 0.000 0.865 84 P CB 0.028 31.711 31.700 -0.029 0.000 0.789 85 G N 0.239 109.047 108.800 0.013 0.000 2.446 85 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 85 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 85 G C 1.565 176.489 174.900 0.040 0.000 1.168 85 G CA 0.842 45.981 45.100 0.066 0.000 0.771 85 G HN 0.299 nan 8.290 nan 0.000 0.551 86 E N -0.143 120.050 120.200 -0.011 0.000 2.033 86 E HA -0.209 4.140 4.350 -0.002 0.000 0.199 86 E C 2.531 179.127 176.600 -0.007 0.000 1.011 86 E CA 1.059 57.438 56.400 -0.035 0.000 0.815 86 E CB -0.233 29.423 29.700 -0.073 0.000 0.755 86 E HN 0.345 nan 8.360 nan 0.000 0.451 87 R N 0.959 121.456 120.500 -0.004 0.000 2.091 87 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 87 R C 1.672 178.013 176.300 0.068 0.000 1.136 87 R CA 1.756 57.871 56.100 0.024 0.000 0.959 87 R CB -0.126 30.185 30.300 0.017 0.000 0.856 87 R HN 0.199 nan 8.270 nan 0.000 0.437 88 D N 0.189 120.638 120.400 0.082 0.000 2.174 88 D HA -0.212 4.427 4.640 -0.002 0.000 0.215 88 D C 1.755 178.152 176.300 0.161 0.000 1.021 88 D CA 1.781 55.853 54.000 0.120 0.000 0.910 88 D CB -0.596 40.278 40.800 0.123 0.000 1.142 88 D HN 0.338 nan 8.370 nan 0.000 0.473 89 A N 0.841 123.787 122.820 0.210 0.000 1.954 89 A HA -0.254 4.065 4.320 -0.002 0.000 0.222 89 A C 2.234 179.973 177.584 0.258 0.000 1.199 89 A CA 2.126 54.365 52.037 0.337 0.000 0.657 89 A CB -1.012 18.204 19.000 0.360 0.000 0.823 89 A HN 0.338 nan 8.150 nan 0.000 0.463 90 L N -0.434 120.906 121.223 0.196 0.000 1.989 90 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 90 L C 2.365 179.322 176.870 0.146 0.000 1.071 90 L CA 2.088 57.043 54.840 0.191 0.000 0.749 90 L CB -0.582 41.532 42.059 0.091 0.000 0.890 90 L HN 0.435 nan 8.230 nan 0.000 0.431 91 L N -0.438 120.860 121.223 0.125 0.000 1.989 91 L HA -0.235 4.104 4.340 -0.002 0.000 0.211 91 L C 2.729 179.677 176.870 0.130 0.000 1.071 91 L CA 1.474 56.384 54.840 0.116 0.000 0.749 91 L CB -1.062 41.068 42.059 0.118 0.000 0.890 91 L HN 0.442 nan 8.230 nan 0.000 0.431 92 A N -0.021 122.893 122.820 0.156 0.000 1.877 92 A HA -0.271 4.048 4.320 -0.002 0.000 0.216 92 A C 2.172 179.843 177.584 0.145 0.000 1.186 92 A CA 2.056 54.194 52.037 0.168 0.000 0.620 92 A CB -0.859 18.260 19.000 0.198 0.000 0.822 92 A HN 0.516 nan 8.150 nan 0.000 0.443 93 N N 0.112 118.874 118.700 0.103 0.000 2.061 93 N HA -0.214 4.525 4.740 -0.002 0.000 0.193 93 N C 1.660 177.166 175.510 -0.006 0.000 1.030 93 N CA 2.030 55.031 53.050 -0.081 0.000 0.856 93 N CB -0.293 37.866 38.487 -0.547 0.000 1.023 93 N HN 0.687 nan 8.380 nan 0.000 0.424 94 E N 0.021 120.247 120.200 0.043 0.000 2.110 94 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 94 E C 1.578 178.240 176.600 0.103 0.000 0.988 94 E CA 1.019 57.458 56.400 0.065 0.000 0.804 94 E CB -0.141 29.599 29.700 0.066 0.000 0.745 94 E HN 0.425 nan 8.360 nan 0.000 0.458 95 A N 0.680 123.580 122.820 0.134 0.000 2.252 95 A HA -0.007 4.311 4.320 -0.002 0.000 0.207 95 A C 1.686 179.449 177.584 0.298 0.000 1.194 95 A CA 0.820 52.975 52.037 0.197 0.000 0.809 95 A CB -0.147 18.974 19.000 0.203 0.000 0.814 95 A HN 0.117 nan 8.150 nan 0.000 0.482 96 T N -1.409 113.274 114.554 0.215 0.000 3.058 96 T HA 0.056 4.404 4.350 -0.002 0.000 0.247 96 T C 1.767 176.641 174.700 0.290 0.000 0.987 96 T CA 0.235 62.463 62.100 0.214 0.000 1.062 96 T CB 0.034 68.951 68.868 0.083 0.000 1.048 96 T HN 0.214 nan 8.240 nan 0.000 0.468 97 K N 1.830 122.350 120.400 0.201 0.000 2.147 97 K HA 0.101 4.420 4.320 -0.002 0.000 0.205 97 K C 1.620 178.275 176.600 0.091 0.000 1.049 97 K CA 1.088 57.476 56.287 0.168 0.000 0.936 97 K CB -0.039 32.509 32.500 0.079 0.000 0.722 97 K HN 0.273 nan 8.250 nan 0.000 0.446 98 R N -1.329 119.238 120.500 0.111 0.000 2.565 98 R HA 0.069 4.408 4.340 -0.002 0.000 0.347 98 R C -0.165 176.194 176.300 0.097 0.000 1.010 98 R CA -0.568 55.571 56.100 0.064 0.000 1.126 98 R CB 0.170 30.485 30.300 0.026 0.000 1.331 98 R HN 0.081 nan 8.270 nan 0.000 0.552 99 W N 3.101 124.392 121.300 -0.015 0.000 2.582 99 W HA -0.161 4.498 4.660 -0.002 0.000 0.336 99 W C 0.263 176.745 176.519 -0.063 0.000 1.152 99 W CA 1.457 58.790 57.345 -0.020 0.000 1.347 99 W CB 0.533 29.999 29.460 0.009 0.000 1.173 99 W HN 0.014 nan 8.180 nan 0.000 0.575 100 T N 0.624 114.405 114.554 -1.287 0.000 2.868 100 T HA 0.264 4.613 4.350 -0.002 0.000 0.306 100 T C 0.776 174.203 174.700 -2.121 0.000 1.224 100 T CA -0.300 60.982 62.100 -1.364 0.000 1.012 100 T CB 1.086 69.576 68.868 -0.630 0.000 1.221 100 T HN 0.773 nan 8.240 nan 0.000 0.499 101 S N 0.775 115.473 115.700 -1.669 0.000 2.488 101 S HA -0.131 4.338 4.470 -0.002 0.000 0.246 101 S C 1.588 175.768 174.600 -0.701 0.000 0.992 101 S CA 1.390 58.703 58.200 -1.477 0.000 0.963 101 S CB -0.930 61.589 63.200 -1.136 0.000 0.754 101 S HN 0.684 nan 8.310 nan 0.000 0.519 102 S N 1.357 116.717 115.700 -0.566 0.000 2.483 102 S HA 0.167 4.636 4.470 -0.002 0.000 0.221 102 S C 0.715 175.196 174.600 -0.200 0.000 1.030 102 S CA -0.397 57.650 58.200 -0.254 0.000 0.925 102 S CB -0.470 62.610 63.200 -0.200 0.000 0.795 102 S HN 0.638 nan 8.310 nan 0.000 0.511 103 N N 2.486 120.975 118.700 -0.352 0.000 2.447 103 N HA -0.006 4.733 4.740 -0.002 0.000 0.263 103 N C 0.441 175.969 175.510 0.031 0.000 1.226 103 N CA 0.430 53.384 53.050 -0.159 0.000 0.906 103 N CB 0.791 39.159 38.487 -0.199 0.000 1.060 103 N HN 0.392 nan 8.380 nan 0.000 0.468 104 Q N 2.942 122.800 119.800 0.098 0.000 2.317 104 Q HA 0.111 4.450 4.340 -0.002 0.000 0.220 104 Q C 1.090 177.195 176.000 0.174 0.000 0.873 104 Q CA -0.022 55.875 55.803 0.157 0.000 0.936 104 Q CB 0.474 29.303 28.738 0.151 0.000 1.105 104 Q HN 0.537 nan 8.270 nan 0.000 0.520 105 V N 1.515 121.533 119.914 0.174 0.000 3.140 105 V HA -0.237 3.881 4.120 -0.002 0.000 0.269 105 V C 1.944 178.142 176.094 0.172 0.000 1.149 105 V CA 1.242 63.648 62.300 0.178 0.000 1.162 105 V CB -0.481 31.440 31.823 0.162 0.000 0.756 105 V HN 0.444 nan 8.190 nan 0.000 0.523 106 L N -1.099 120.248 121.223 0.206 0.000 2.209 106 L HA -0.045 4.294 4.340 -0.002 0.000 0.207 106 L C 2.293 179.244 176.870 0.134 0.000 1.094 106 L CA 1.136 56.093 54.840 0.195 0.000 0.790 106 L CB -0.078 42.157 42.059 0.294 0.000 0.932 106 L HN 0.315 nan 8.230 nan 0.000 0.447 107 M N -0.263 119.410 119.600 0.122 0.000 2.102 107 M HA -0.185 4.294 4.480 -0.002 0.000 0.259 107 M C 1.899 178.188 176.300 -0.018 0.000 1.083 107 M CA 1.678 57.002 55.300 0.041 0.000 1.141 107 M CB -0.399 32.202 32.600 0.001 0.000 1.318 107 M HN 0.270 nan 8.290 nan 0.000 0.421 108 E N -0.058 120.121 120.200 -0.035 0.000 2.124 108 E HA -0.301 4.048 4.350 -0.002 0.000 0.244 108 E C 1.661 178.272 176.600 0.018 0.000 1.019 108 E CA 3.287 59.652 56.400 -0.058 0.000 0.941 108 E CB -0.502 29.276 29.700 0.130 0.000 0.851 108 E HN 0.351 nan 8.360 nan 0.000 0.537 109 V N 1.080 121.052 119.914 0.096 0.000 2.357 109 V HA -0.399 3.719 4.120 -0.002 0.000 0.257 109 V C 2.368 178.500 176.094 0.064 0.000 1.082 109 V CA 2.321 64.683 62.300 0.103 0.000 1.078 109 V CB -1.107 30.786 31.823 0.117 0.000 0.663 109 V HN 0.595 nan 8.190 nan 0.000 0.455 110 A N -1.274 121.568 122.820 0.037 0.000 1.858 110 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 110 A C 2.197 179.781 177.584 -0.001 0.000 1.190 110 A CA 2.358 54.406 52.037 0.018 0.000 0.617 110 A CB -0.907 18.100 19.000 0.012 0.000 0.827 110 A HN 0.634 nan 8.150 nan 0.000 0.443 111 C N -0.694 118.584 119.300 -0.036 0.000 2.673 111 C HA 0.106 4.565 4.460 -0.002 0.000 0.264 111 C C 2.910 177.873 174.990 -0.046 0.000 1.304 111 C CA 0.659 59.642 59.018 -0.057 0.000 1.727 111 C CB -1.195 26.480 27.740 -0.108 0.000 1.932 111 C HN 0.800 nan 8.230 nan 0.000 0.563 112 T N 0.589 115.135 114.554 -0.013 0.000 2.612 112 T HA -0.059 4.290 4.350 -0.002 0.000 0.259 112 T C 0.931 175.687 174.700 0.093 0.000 1.065 112 T CA 0.770 62.913 62.100 0.072 0.000 1.167 112 T CB -0.271 68.723 68.868 0.210 0.000 0.863 112 T HN 0.278 nan 8.240 nan 0.000 0.407 113 R N 2.816 123.372 120.500 0.093 0.000 2.734 113 R HA 0.386 4.725 4.340 -0.002 0.000 0.266 113 R C 1.179 177.499 176.300 0.035 0.000 1.044 113 R CA 0.361 56.507 56.100 0.076 0.000 1.128 113 R CB -0.080 30.269 30.300 0.082 0.000 1.010 113 R HN 0.755 nan 8.270 nan 0.000 0.461 114 T N -1.564 113.001 114.554 0.018 0.000 2.652 114 T HA 0.011 4.360 4.350 -0.002 0.000 0.319 114 T C 1.265 175.932 174.700 -0.055 0.000 1.029 114 T CA 0.004 62.087 62.100 -0.029 0.000 0.990 114 T CB 0.411 69.252 68.868 -0.044 0.000 1.098 114 T HN 0.375 nan 8.240 nan 0.000 0.520 115 S N 0.286 115.904 115.700 -0.137 0.000 2.359 115 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 115 S C 2.240 176.774 174.600 -0.111 0.000 1.035 115 S CA 1.823 59.888 58.200 -0.225 0.000 1.018 115 S CB -1.106 61.758 63.200 -0.560 0.000 0.876 115 S HN 0.849 nan 8.310 nan 0.000 0.448 116 T N 2.573 117.060 114.554 -0.111 0.000 2.588 116 T HA -0.131 4.218 4.350 -0.002 0.000 0.261 116 T C 1.903 176.516 174.700 -0.145 0.000 1.069 116 T CA 1.324 63.383 62.100 -0.068 0.000 1.172 116 T CB -0.575 68.253 68.868 -0.066 0.000 0.863 116 T HN 0.444 nan 8.240 nan 0.000 0.408 117 Q N 0.390 120.184 119.800 -0.011 0.000 2.290 117 Q HA -0.176 4.163 4.340 -0.002 0.000 0.211 117 Q C 2.205 178.263 176.000 0.096 0.000 0.991 117 Q CA 1.126 57.017 55.803 0.145 0.000 0.893 117 Q CB -0.401 28.414 28.738 0.129 0.000 0.913 117 Q HN 0.317 nan 8.270 nan 0.000 0.428 118 L N 0.122 121.367 121.223 0.036 0.000 2.068 118 L HA -0.088 4.251 4.340 -0.002 0.000 0.204 118 L C 1.996 178.889 176.870 0.037 0.000 1.076 118 L CA 1.217 56.089 54.840 0.054 0.000 0.753 118 L CB -0.638 41.451 42.059 0.050 0.000 0.910 118 L HN 0.215 nan 8.230 nan 0.000 0.439 119 L N -0.318 120.906 121.223 0.001 0.000 2.021 119 L HA -0.288 4.051 4.340 -0.002 0.000 0.215 119 L C 2.600 179.446 176.870 -0.039 0.000 1.074 119 L CA 2.000 56.816 54.840 -0.042 0.000 0.760 119 L CB -1.052 40.957 42.059 -0.084 0.000 0.889 119 L HN 0.431 nan 8.230 nan 0.000 0.433 120 H N -0.269 118.829 119.070 0.047 0.000 2.353 120 H HA -0.106 4.449 4.556 -0.002 0.000 0.298 120 H C 2.188 177.531 175.328 0.025 0.000 1.103 120 H CA 1.494 57.559 56.048 0.028 0.000 1.293 120 H CB -0.737 29.039 29.762 0.024 0.000 1.372 120 H HN 0.561 nan 8.280 nan 0.000 0.501 121 A N 1.331 124.246 122.820 0.159 0.000 1.902 121 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 121 A C 2.537 180.188 177.584 0.112 0.000 1.181 121 A CA 1.402 53.518 52.037 0.131 0.000 0.623 121 A CB -0.370 18.705 19.000 0.125 0.000 0.818 121 A HN 0.326 nan 8.150 nan 0.000 0.443 122 R N -0.559 119.956 120.500 0.026 0.000 2.115 122 R HA -0.117 4.222 4.340 -0.002 0.000 0.230 122 R C 2.406 178.565 176.300 -0.235 0.000 1.111 122 R CA 1.585 57.620 56.100 -0.108 0.000 0.976 122 R CB -0.265 29.946 30.300 -0.149 0.000 0.870 122 R HN 0.698 nan 8.270 nan 0.000 0.445 123 Q N -0.061 119.685 119.800 -0.090 0.000 2.123 123 Q HA 0.004 4.343 4.340 -0.002 0.000 0.199 123 Q C 2.122 178.148 176.000 0.043 0.000 0.966 123 Q CA 1.235 57.021 55.803 -0.028 0.000 0.845 123 Q CB -0.008 28.772 28.738 0.069 0.000 0.907 123 Q HN 0.319 nan 8.270 nan 0.000 0.439 124 A N -0.019 122.839 122.820 0.062 0.000 2.067 124 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 124 A C 1.724 179.340 177.584 0.052 0.000 1.158 124 A CA 0.861 52.924 52.037 0.044 0.000 0.661 124 A CB -0.492 18.530 19.000 0.038 0.000 0.801 124 A HN 0.416 nan 8.150 nan 0.000 0.452 125 Y N -0.137 120.159 120.300 -0.007 0.000 2.243 125 Y HA -0.146 4.403 4.550 -0.002 0.000 0.293 125 Y C 2.527 178.514 175.900 0.144 0.000 1.124 125 Y CA 1.864 60.025 58.100 0.101 0.000 1.159 125 Y CB -0.243 38.247 38.460 0.050 0.000 1.008 125 Y HN 0.468 nan 8.280 nan 0.000 0.527 126 H N -0.672 118.577 119.070 0.299 0.000 2.352 126 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 126 H C 2.281 177.663 175.328 0.090 0.000 1.097 126 H CA 1.198 57.360 56.048 0.189 0.000 1.311 126 H CB -0.924 28.907 29.762 0.114 0.000 1.377 126 H HN 0.454 nan 8.280 nan 0.000 0.504 127 A N 0.961 123.880 122.820 0.165 0.000 1.841 127 A HA -0.158 4.161 4.320 -0.002 0.000 0.214 127 A C 2.540 180.090 177.584 -0.057 0.000 1.195 127 A CA 1.652 53.715 52.037 0.043 0.000 0.611 127 A CB -0.445 18.562 19.000 0.012 0.000 0.835 127 A HN 0.331 nan 8.150 nan 0.000 0.443 128 R N -2.003 118.383 120.500 -0.191 0.000 2.062 128 R HA -0.113 4.226 4.340 -0.002 0.000 0.229 128 R C 1.483 177.507 176.300 -0.459 0.000 1.128 128 R CA 1.745 57.589 56.100 -0.427 0.000 0.960 128 R CB -0.270 29.579 30.300 -0.752 0.000 0.855 128 R HN 0.574 nan 8.270 nan 0.000 0.432 129 Y N 0.766 121.002 120.300 -0.106 0.000 2.462 129 Y HA 0.230 4.779 4.550 -0.002 0.000 0.261 129 Y C 0.259 176.193 175.900 0.056 0.000 1.146 129 Y CA -0.273 57.782 58.100 -0.076 0.000 1.283 129 Y CB 0.577 38.878 38.460 -0.266 0.000 1.090 129 Y HN -0.062 nan 8.280 nan 0.000 0.526 130 K N 0.554 121.071 120.400 0.196 0.000 3.016 130 K HA -0.239 4.080 4.320 -0.002 0.000 0.262 130 K C -0.537 176.185 176.600 0.203 0.000 1.043 130 K CA 0.767 57.152 56.287 0.162 0.000 0.761 130 K CB -2.073 30.486 32.500 0.097 0.000 1.230 130 K HN 0.489 nan 8.250 nan 0.000 0.485 131 K N -0.702 119.912 120.400 0.357 0.000 2.507 131 K HA 0.449 4.768 4.320 -0.002 0.000 0.284 131 K C -0.392 176.510 176.600 0.504 0.000 1.038 131 K CA -0.649 55.840 56.287 0.336 0.000 0.903 131 K CB 1.571 34.265 32.500 0.323 0.000 1.531 131 K HN 0.092 nan 8.250 nan 0.000 0.430 132 S N 0.161 116.002 115.700 0.236 0.000 2.537 132 S HA 0.240 4.709 4.470 -0.002 0.000 0.301 132 S C 0.678 175.003 174.600 -0.458 0.000 1.092 132 S CA -0.753 57.487 58.200 0.067 0.000 1.048 132 S CB 1.444 64.745 63.200 0.168 0.000 1.053 132 S HN 0.648 nan 8.310 nan 0.000 0.501 133 L N 2.204 122.910 121.223 -0.862 0.000 2.043 133 L HA -0.090 4.249 4.340 -0.002 0.000 0.212 133 L C 2.174 178.783 176.870 -0.436 0.000 1.075 133 L CA 2.186 56.450 54.840 -0.960 0.000 0.752 133 L CB -1.403 40.301 42.059 -0.591 0.000 0.891 133 L HN 0.916 nan 8.230 nan 0.000 0.432 134 E N 0.087 120.128 120.200 -0.265 0.000 2.065 134 E HA -0.302 4.047 4.350 -0.002 0.000 0.201 134 E C 2.026 178.540 176.600 -0.142 0.000 1.016 134 E CA 2.124 58.432 56.400 -0.154 0.000 0.818 134 E CB -0.415 29.230 29.700 -0.092 0.000 0.749 134 E HN 0.831 nan 8.360 nan 0.000 0.453 135 E N 0.627 120.748 120.200 -0.132 0.000 2.047 135 E HA -0.216 4.133 4.350 -0.002 0.000 0.191 135 E C 1.471 178.005 176.600 -0.110 0.000 0.987 135 E CA 1.415 57.751 56.400 -0.107 0.000 0.799 135 E CB -0.242 29.413 29.700 -0.075 0.000 0.752 135 E HN 0.137 nan 8.360 nan 0.000 0.449 136 D N 0.866 121.178 120.400 -0.146 0.000 2.144 136 D HA -0.094 4.545 4.640 -0.002 0.000 0.200 136 D C 2.257 178.407 176.300 -0.250 0.000 0.978 136 D CA 1.080 54.959 54.000 -0.203 0.000 0.833 136 D CB 0.050 40.789 40.800 -0.102 0.000 0.961 136 D HN 0.113 nan 8.370 nan 0.000 0.470 137 V N 1.626 121.417 119.914 -0.205 0.000 2.244 137 V HA -0.207 3.911 4.120 -0.002 0.000 0.244 137 V C 2.612 178.593 176.094 -0.189 0.000 1.042 137 V CA 1.812 63.992 62.300 -0.201 0.000 1.006 137 V CB -0.864 30.857 31.823 -0.170 0.000 0.641 137 V HN 0.156 nan 8.190 nan 0.000 0.446 138 A N -1.217 121.524 122.820 -0.132 0.000 1.978 138 A HA -0.320 3.999 4.320 -0.002 0.000 0.220 138 A C 2.158 179.727 177.584 -0.024 0.000 1.170 138 A CA 2.303 54.287 52.037 -0.088 0.000 0.636 138 A CB -0.990 17.968 19.000 -0.070 0.000 0.810 138 A HN 0.775 nan 8.150 nan 0.000 0.448 139 H N -1.864 117.111 119.070 -0.158 0.000 2.357 139 H HA -0.073 4.482 4.556 -0.002 0.000 0.301 139 H C 1.235 176.602 175.328 0.065 0.000 1.082 139 H CA 1.440 57.432 56.048 -0.094 0.000 1.342 139 H CB 0.015 29.652 29.762 -0.208 0.000 1.389 139 H HN 0.753 nan 8.280 nan 0.000 0.511 140 H N -0.281 118.711 119.070 -0.130 0.000 2.520 140 H HA 0.112 4.667 4.556 -0.002 0.000 0.284 140 H C 0.148 175.242 175.328 -0.390 0.000 1.037 140 H CA -0.085 55.830 56.048 -0.222 0.000 1.168 140 H CB 0.547 30.207 29.762 -0.170 0.000 1.497 140 H HN 0.233 nan 8.280 nan 0.000 0.547 141 T N -0.631 113.670 114.554 -0.423 0.000 2.942 141 T HA 0.508 4.857 4.350 -0.002 0.000 0.289 141 T C 0.397 174.892 174.700 -0.342 0.000 1.044 141 T CA -0.773 60.772 62.100 -0.925 0.000 1.023 141 T CB 2.630 70.906 68.868 -0.987 0.000 1.123 141 T HN 0.164 nan 8.240 nan 0.000 0.512 142 T N -2.191 112.263 114.554 -0.167 0.000 2.887 142 T HA 0.745 5.094 4.350 -0.002 0.000 0.292 142 T C 1.043 175.879 174.700 0.227 0.000 1.087 142 T CA -0.118 62.040 62.100 0.096 0.000 1.009 142 T CB 0.987 69.961 68.868 0.177 0.000 1.203 142 T HN 1.751 nan 8.240 nan 0.000 0.518 143 G N 1.613 110.502 108.800 0.148 0.000 2.629 143 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.335 143 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.335 143 G C 0.614 175.515 174.900 0.002 0.000 1.347 143 G CA 0.980 46.137 45.100 0.095 0.000 0.979 143 G HN 0.879 nan 8.290 nan 0.000 0.534 144 D N -0.009 120.277 120.400 -0.189 0.000 2.149 144 D HA -0.079 4.560 4.640 -0.002 0.000 0.198 144 D C 2.380 178.426 176.300 -0.424 0.000 0.990 144 D CA 1.748 55.400 54.000 -0.579 0.000 0.839 144 D CB -0.287 39.735 40.800 -1.296 0.000 0.948 144 D HN 0.370 nan 8.370 nan 0.000 0.460 145 F N 1.048 120.982 119.950 -0.027 0.000 2.065 145 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 145 F C 2.632 178.484 175.800 0.086 0.000 1.112 145 F CA 1.182 59.319 58.000 0.227 0.000 1.212 145 F CB -0.464 38.791 39.000 0.424 0.000 0.975 145 F HN -0.120 nan 8.300 nan 0.000 0.476 146 R N 0.969 121.563 120.500 0.158 0.000 2.148 146 R HA -0.127 4.212 4.340 -0.002 0.000 0.227 146 R C 1.952 178.261 176.300 0.015 0.000 1.103 146 R CA 1.200 57.306 56.100 0.010 0.000 0.983 146 R CB -0.139 30.136 30.300 -0.041 0.000 0.874 146 R HN 0.234 nan 8.270 nan 0.000 0.451 147 K N 0.049 120.451 120.400 0.002 0.000 2.097 147 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 147 K C 1.914 178.542 176.600 0.047 0.000 1.049 147 K CA 1.240 57.521 56.287 -0.009 0.000 0.933 147 K CB -0.096 32.359 32.500 -0.075 0.000 0.717 147 K HN 0.159 nan 8.250 nan 0.000 0.442 148 L N 0.716 122.010 121.223 0.119 0.000 2.189 148 L HA 0.041 4.380 4.340 -0.002 0.000 0.199 148 L C 1.855 178.793 176.870 0.113 0.000 1.074 148 L CA 1.035 55.974 54.840 0.164 0.000 0.783 148 L CB -0.227 42.018 42.059 0.310 0.000 0.955 148 L HN 0.024 nan 8.230 nan 0.000 0.460 149 L N -1.041 120.259 121.223 0.129 0.000 2.013 149 L HA -0.254 4.085 4.340 -0.002 0.000 0.212 149 L C 2.434 179.314 176.870 0.017 0.000 1.073 149 L CA 1.451 56.337 54.840 0.078 0.000 0.753 149 L CB -0.952 41.148 42.059 0.067 0.000 0.890 149 L HN 0.148 nan 8.230 nan 0.000 0.432 150 V N -0.899 119.012 119.914 -0.004 0.000 2.307 150 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 150 V C 2.536 178.626 176.094 -0.007 0.000 1.045 150 V CA 2.034 64.318 62.300 -0.026 0.000 1.024 150 V CB -0.340 31.461 31.823 -0.036 0.000 0.651 150 V HN 0.382 nan 8.190 nan 0.000 0.449 151 S N 0.037 115.745 115.700 0.013 0.000 2.399 151 S HA -0.062 4.407 4.470 -0.002 0.000 0.231 151 S C 1.862 176.477 174.600 0.025 0.000 1.022 151 S CA 1.293 59.506 58.200 0.021 0.000 0.983 151 S CB -0.281 62.939 63.200 0.033 0.000 0.803 151 S HN 0.452 nan 8.310 nan 0.000 0.480 152 L N 1.309 122.549 121.223 0.028 0.000 2.023 152 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 152 L C 2.576 179.456 176.870 0.017 0.000 1.073 152 L CA 1.068 55.923 54.840 0.024 0.000 0.745 152 L CB -0.957 41.117 42.059 0.025 0.000 0.900 152 L HN 0.308 nan 8.230 nan 0.000 0.435 153 V N -3.041 116.878 119.914 0.007 0.000 2.515 153 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 153 V C 2.500 178.595 176.094 0.002 0.000 1.058 153 V CA 1.985 64.283 62.300 -0.003 0.000 1.064 153 V CB -1.590 30.213 31.823 -0.033 0.000 0.675 153 V HN 0.620 nan 8.190 nan 0.000 0.461 154 T N -1.888 112.667 114.554 0.002 0.000 2.942 154 T HA -0.011 4.338 4.350 -0.002 0.000 0.265 154 T C 1.311 176.042 174.700 0.052 0.000 1.062 154 T CA 0.946 63.053 62.100 0.012 0.000 1.139 154 T CB -0.510 68.358 68.868 -0.001 0.000 0.883 154 T HN 0.572 nan 8.240 nan 0.000 0.468 155 S N 1.227 116.960 115.700 0.054 0.000 2.509 155 S HA 0.084 4.553 4.470 -0.002 0.000 0.287 155 S C -0.607 174.067 174.600 0.123 0.000 1.248 155 S CA -0.728 57.518 58.200 0.077 0.000 1.089 155 S CB -0.560 62.670 63.200 0.050 0.000 0.900 155 S HN 0.488 nan 8.310 nan 0.000 0.496 156 Y N 7.003 127.307 120.300 0.007 0.000 2.821 156 Y HA 0.389 4.938 4.550 -0.002 0.000 0.331 156 Y C 0.490 176.409 175.900 0.031 0.000 1.251 156 Y CA -0.884 57.221 58.100 0.007 0.000 1.494 156 Y CB -0.115 38.347 38.460 0.003 0.000 1.493 156 Y HN 0.674 nan 8.280 nan 0.000 0.496 157 R N 2.630 123.055 120.500 -0.126 0.000 2.697 157 R HA -0.072 4.267 4.340 -0.002 0.000 0.265 157 R C -0.276 175.939 176.300 -0.142 0.000 1.009 157 R CA 0.149 56.194 56.100 -0.092 0.000 1.099 157 R CB 0.285 30.542 30.300 -0.071 0.000 0.965 157 R HN 0.621 nan 8.270 nan 0.000 0.428 158 Y N 1.091 121.314 120.300 -0.128 0.000 2.258 158 Y HA -0.029 4.520 4.550 -0.002 0.000 0.345 158 Y C 0.515 176.353 175.900 -0.104 0.000 1.303 158 Y CA 0.104 58.140 58.100 -0.106 0.000 1.537 158 Y CB 0.768 39.200 38.460 -0.045 0.000 1.383 158 Y HN 0.642 nan 8.280 nan 0.000 0.606 159 E N 0.639 120.219 120.200 -1.033 0.000 2.753 159 E HA 0.210 4.559 4.350 -0.002 0.000 0.218 159 E C 0.196 176.335 176.600 -0.768 0.000 0.956 159 E CA -0.002 55.986 56.400 -0.686 0.000 1.244 159 E CB 0.609 30.071 29.700 -0.396 0.000 1.114 159 E HN 0.800 nan 8.360 nan 0.000 0.530 160 G N 0.769 108.672 108.800 -1.495 0.000 2.651 160 G HA2 0.012 3.971 3.960 -0.002 0.000 0.260 160 G HA3 0.012 3.971 3.960 -0.002 0.000 0.260 160 G C 0.301 175.127 174.900 -0.124 0.000 1.216 160 G CA -0.242 44.541 45.100 -0.528 0.000 0.913 160 G HN -0.048 nan 8.290 nan 0.000 0.535 161 D N -0.341 120.066 120.400 0.011 0.000 2.333 161 D HA 0.017 4.656 4.640 -0.002 0.000 0.208 161 D C 0.561 176.915 176.300 0.090 0.000 0.984 161 D CA 0.297 54.320 54.000 0.039 0.000 0.873 161 D CB 0.174 40.987 40.800 0.022 0.000 0.935 161 D HN 0.437 nan 8.370 nan 0.000 0.521 162 E N 0.446 120.733 120.200 0.144 0.000 2.696 162 E HA 0.063 4.412 4.350 -0.002 0.000 0.270 162 E C -0.404 176.252 176.600 0.093 0.000 0.958 162 E CA 0.510 56.978 56.400 0.114 0.000 0.964 162 E CB 0.716 30.486 29.700 0.118 0.000 0.948 162 E HN -0.156 nan 8.360 nan 0.000 0.472 163 V N 3.436 123.384 119.914 0.057 0.000 2.623 163 V HA 0.203 4.321 4.120 -0.002 0.000 0.304 163 V C -0.522 175.588 176.094 0.026 0.000 1.054 163 V CA -0.977 61.349 62.300 0.044 0.000 0.882 163 V CB 2.019 33.866 31.823 0.040 0.000 1.002 163 V HN 0.627 nan 8.190 nan 0.000 0.424 164 N N 5.515 124.226 118.700 0.019 0.000 2.949 164 N HA 0.181 4.920 4.740 -0.002 0.000 0.243 164 N C 1.097 176.610 175.510 0.005 0.000 1.113 164 N CA -0.452 52.602 53.050 0.007 0.000 0.980 164 N CB 0.965 39.452 38.487 -0.001 0.000 1.256 164 N HN 0.559 nan 8.380 nan 0.000 0.508 165 M N 0.658 120.262 119.600 0.007 0.000 2.144 165 M HA -0.147 4.332 4.480 -0.002 0.000 0.260 165 M C 1.512 177.810 176.300 -0.004 0.000 1.067 165 M CA 1.370 56.672 55.300 0.004 0.000 1.095 165 M CB -1.398 31.204 32.600 0.005 0.000 1.365 165 M HN 0.317 nan 8.290 nan 0.000 0.406 166 T N 1.244 115.795 114.554 -0.005 0.000 2.674 166 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 166 T C 1.864 176.558 174.700 -0.010 0.000 1.039 166 T CA 1.290 63.384 62.100 -0.009 0.000 1.150 166 T CB -0.451 68.411 68.868 -0.009 0.000 0.864 166 T HN 0.260 nan 8.240 nan 0.000 0.427 167 L N 1.376 122.593 121.223 -0.009 0.000 2.131 167 L HA 0.140 4.479 4.340 -0.002 0.000 0.210 167 L C 2.540 179.401 176.870 -0.015 0.000 1.092 167 L CA 1.540 56.374 54.840 -0.011 0.000 0.759 167 L CB -0.969 41.084 42.059 -0.010 0.000 0.903 167 L HN 0.239 nan 8.230 nan 0.000 0.435 168 A N -0.952 121.860 122.820 -0.013 0.000 2.019 168 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 168 A C 2.447 180.017 177.584 -0.024 0.000 1.164 168 A CA 1.887 53.911 52.037 -0.021 0.000 0.644 168 A CB -0.470 18.526 19.000 -0.007 0.000 0.805 168 A HN 0.496 nan 8.150 nan 0.000 0.449 169 K N -0.774 119.616 120.400 -0.017 0.000 2.211 169 K HA -0.032 4.287 4.320 -0.002 0.000 0.201 169 K C 2.144 178.738 176.600 -0.009 0.000 1.052 169 K CA 0.819 57.095 56.287 -0.019 0.000 0.973 169 K CB -0.086 32.397 32.500 -0.028 0.000 0.766 169 K HN 0.606 nan 8.250 nan 0.000 0.466 170 Q N 0.519 120.314 119.800 -0.008 0.000 2.050 170 Q HA -0.165 4.173 4.340 -0.002 0.000 0.202 170 Q C 1.689 177.695 176.000 0.010 0.000 0.980 170 Q CA 1.718 57.521 55.803 0.000 0.000 0.840 170 Q CB 0.036 28.772 28.738 -0.004 0.000 0.898 170 Q HN 0.365 nan 8.270 nan 0.000 0.424 171 E N 0.494 120.691 120.200 -0.004 0.000 2.208 171 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 171 E C 1.986 178.587 176.600 0.001 0.000 0.988 171 E CA 0.593 56.987 56.400 -0.009 0.000 0.828 171 E CB -0.068 29.611 29.700 -0.036 0.000 0.763 171 E HN 0.335 nan 8.360 nan 0.000 0.478 172 A N 2.052 124.876 122.820 0.007 0.000 1.908 172 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 172 A C 1.977 179.687 177.584 0.212 0.000 1.181 172 A CA 1.507 53.594 52.037 0.084 0.000 0.627 172 A CB -0.222 18.827 19.000 0.082 0.000 0.818 172 A HN 0.056 nan 8.150 nan 0.000 0.445 173 K N -1.173 119.324 120.400 0.161 0.000 2.137 173 K HA 0.088 4.407 4.320 -0.002 0.000 0.202 173 K C 1.586 178.270 176.600 0.140 0.000 1.052 173 K CA 0.695 57.103 56.287 0.202 0.000 0.961 173 K CB -0.233 32.345 32.500 0.131 0.000 0.741 173 K HN 0.313 nan 8.250 nan 0.000 0.452 174 L N 0.954 122.231 121.223 0.089 0.000 2.450 174 L HA -0.125 4.214 4.340 -0.002 0.000 0.224 174 L C 1.581 178.498 176.870 0.078 0.000 1.149 174 L CA 1.202 56.080 54.840 0.063 0.000 0.816 174 L CB 0.047 42.127 42.059 0.034 0.000 0.932 174 L HN -0.071 nan 8.230 nan 0.000 0.449 175 V N -2.575 117.412 119.914 0.121 0.000 2.743 175 V HA -0.094 4.025 4.120 -0.002 0.000 0.237 175 V C 2.298 178.510 176.094 0.196 0.000 1.113 175 V CA 0.739 63.126 62.300 0.145 0.000 1.141 175 V CB -0.431 31.473 31.823 0.135 0.000 0.873 175 V HN 0.441 nan 8.190 nan 0.000 0.486 176 H N 1.333 120.498 119.070 0.159 0.000 2.319 176 H HA -0.198 4.357 4.556 -0.002 0.000 0.297 176 H C 2.206 177.515 175.328 -0.033 0.000 1.097 176 H CA 2.331 58.401 56.048 0.036 0.000 1.285 176 H CB 0.109 29.593 29.762 -0.464 0.000 1.368 176 H HN 0.534 nan 8.280 nan 0.000 0.495 177 E N -0.172 120.115 120.200 0.144 0.000 2.160 177 E HA -0.155 4.193 4.350 -0.002 0.000 0.195 177 E C 2.254 178.893 176.600 0.065 0.000 0.991 177 E CA 0.770 57.230 56.400 0.101 0.000 0.810 177 E CB 0.227 29.976 29.700 0.082 0.000 0.742 177 E HN 0.323 nan 8.360 nan 0.000 0.466 178 K N 0.331 120.774 120.400 0.071 0.000 2.137 178 K HA 0.041 4.360 4.320 -0.002 0.000 0.202 178 K C 2.096 178.730 176.600 0.057 0.000 1.052 178 K CA 0.454 56.801 56.287 0.099 0.000 0.961 178 K CB -0.061 32.494 32.500 0.092 0.000 0.741 178 K HN 0.190 nan 8.250 nan 0.000 0.452 179 I N 2.129 122.713 120.570 0.024 0.000 2.315 179 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 179 I C 2.255 178.327 176.117 -0.075 0.000 1.117 179 I CA 1.220 62.532 61.300 0.021 0.000 1.404 179 I CB -0.274 37.772 38.000 0.077 0.000 1.071 179 I HN 0.211 nan 8.210 nan 0.000 0.419 180 K N 0.112 120.411 120.400 -0.169 0.000 2.281 180 K HA -0.174 4.145 4.320 -0.002 0.000 0.203 180 K C 0.701 177.245 176.600 -0.093 0.000 1.046 180 K CA 1.539 57.740 56.287 -0.142 0.000 0.938 180 K CB -0.161 32.270 32.500 -0.115 0.000 0.737 180 K HN 0.277 nan 8.250 nan 0.000 0.458 181 D N 0.587 120.917 120.400 -0.118 0.000 2.402 181 D HA 0.067 4.705 4.640 -0.002 0.000 0.216 181 D C -0.255 175.739 176.300 -0.510 0.000 1.128 181 D CA 0.018 53.896 54.000 -0.204 0.000 0.833 181 D CB 0.722 41.491 40.800 -0.052 0.000 0.971 181 D HN 0.107 nan 8.370 nan 0.000 0.503 182 K N -0.542 119.541 120.400 -0.528 0.000 3.500 182 K HA -0.202 4.117 4.320 -0.002 0.000 0.313 182 K C -0.295 175.527 176.600 -1.297 0.000 1.338 182 K CA 0.561 56.217 56.287 -1.052 0.000 0.963 182 K CB -2.920 29.183 32.500 -0.661 0.000 1.267 182 K HN 0.475 nan 8.250 nan 0.000 0.448 183 H N 0.862 119.619 119.070 -0.521 0.000 3.220 183 H HA 0.109 4.664 4.556 -0.001 0.000 0.225 183 H C 0.820 176.053 175.328 -0.159 0.000 1.869 183 H CA -0.169 55.702 56.048 -0.295 0.000 1.428 183 H CB -0.448 29.231 29.762 -0.138 0.000 1.792 183 H HN 0.144 nan 8.280 nan 0.000 0.595 184 Y N 0.040 120.428 120.300 0.147 0.000 2.574 184 Y HA -0.166 4.383 4.550 -0.002 0.000 0.294 184 Y C 1.537 177.654 175.900 0.361 0.000 1.142 184 Y CA 0.277 58.487 58.100 0.184 0.000 1.314 184 Y CB -0.223 38.324 38.460 0.145 0.000 0.991 184 Y HN 0.579 nan 8.280 nan 0.000 0.555 185 N N -0.017 118.902 118.700 0.366 0.000 2.321 185 N HA 0.014 4.753 4.740 -0.002 0.000 0.242 185 N C -0.890 174.677 175.510 0.096 0.000 1.141 185 N CA -0.127 53.041 53.050 0.197 0.000 0.864 185 N CB -0.358 38.020 38.487 -0.181 0.000 1.100 185 N HN 0.150 nan 8.380 nan 0.000 0.510 186 D N 0.971 121.451 120.400 0.134 0.000 2.424 186 D HA -0.028 4.611 4.640 -0.002 0.000 0.244 186 D C 1.174 177.503 176.300 0.049 0.000 1.134 186 D CA -0.036 54.002 54.000 0.063 0.000 0.881 186 D CB 1.123 41.965 40.800 0.069 0.000 1.191 186 D HN 0.262 nan 8.370 nan 0.000 0.445 187 E N 2.199 122.405 120.200 0.009 0.000 2.086 187 E HA -0.315 4.034 4.350 -0.002 0.000 0.205 187 E C 0.809 177.424 176.600 0.025 0.000 1.027 187 E CA 1.794 58.199 56.400 0.008 0.000 0.830 187 E CB 0.149 29.842 29.700 -0.012 0.000 0.751 187 E HN 0.594 nan 8.360 nan 0.000 0.456 188 D N -0.301 120.113 120.400 0.024 0.000 2.144 188 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 188 D C 2.113 178.442 176.300 0.048 0.000 0.978 188 D CA 0.911 54.929 54.000 0.029 0.000 0.833 188 D CB 0.018 40.832 40.800 0.023 0.000 0.961 188 D HN 0.139 nan 8.370 nan 0.000 0.470 189 V N 1.622 121.579 119.914 0.072 0.000 2.287 189 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 189 V C 2.512 178.668 176.094 0.103 0.000 1.053 189 V CA 1.288 63.648 62.300 0.100 0.000 1.027 189 V CB -0.332 31.577 31.823 0.143 0.000 0.646 189 V HN 0.186 nan 8.190 nan 0.000 0.447 190 I N -0.546 120.087 120.570 0.106 0.000 2.439 190 I HA -0.171 3.998 4.170 -0.002 0.000 0.251 190 I C 2.693 178.851 176.117 0.069 0.000 1.139 190 I CA 1.338 62.700 61.300 0.104 0.000 1.438 190 I CB -0.419 37.645 38.000 0.108 0.000 1.085 190 I HN 0.229 nan 8.210 nan 0.000 0.427 191 R N 1.713 122.244 120.500 0.052 0.000 2.066 191 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 191 R C 2.314 178.635 176.300 0.036 0.000 1.131 191 R CA 1.567 57.690 56.100 0.037 0.000 0.955 191 R CB -0.210 30.105 30.300 0.025 0.000 0.851 191 R HN 0.268 nan 8.270 nan 0.000 0.432 192 I N 1.022 121.614 120.570 0.036 0.000 2.179 192 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 192 I C 2.195 178.341 176.117 0.049 0.000 1.088 192 I CA 1.238 62.554 61.300 0.027 0.000 1.357 192 I CB -0.165 37.837 38.000 0.002 0.000 1.051 192 I HN 0.228 nan 8.210 nan 0.000 0.409 193 L N 0.139 121.406 121.223 0.074 0.000 2.109 193 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 193 L C 2.792 179.698 176.870 0.061 0.000 1.086 193 L CA 1.397 56.292 54.840 0.091 0.000 0.760 193 L CB -0.678 41.443 42.059 0.102 0.000 0.910 193 L HN 0.343 nan 8.230 nan 0.000 0.437 194 S N -0.855 114.877 115.700 0.054 0.000 2.357 194 S HA -0.160 4.309 4.470 -0.002 0.000 0.221 194 S C 2.021 176.645 174.600 0.039 0.000 1.031 194 S CA 1.399 59.625 58.200 0.044 0.000 0.982 194 S CB -0.719 62.508 63.200 0.044 0.000 0.853 194 S HN 0.538 nan 8.310 nan 0.000 0.458 195 T N -0.730 113.848 114.554 0.039 0.000 3.039 195 T HA 0.280 4.629 4.350 -0.002 0.000 0.250 195 T C 0.908 175.633 174.700 0.042 0.000 1.052 195 T CA -0.381 61.742 62.100 0.038 0.000 1.125 195 T CB -0.259 68.629 68.868 0.032 0.000 0.908 195 T HN 0.075 nan 8.240 nan 0.000 0.473 196 R N 2.543 123.068 120.500 0.041 0.000 2.570 196 R HA 0.336 4.675 4.340 -0.002 0.000 0.277 196 R C -0.022 176.313 176.300 0.058 0.000 1.039 196 R CA -0.079 56.049 56.100 0.047 0.000 1.065 196 R CB 0.033 30.356 30.300 0.039 0.000 0.964 196 R HN 0.237 nan 8.270 nan 0.000 0.428 197 S N 2.881 118.628 115.700 0.078 0.000 2.430 197 S HA 0.050 4.519 4.470 -0.002 0.000 0.282 197 S C 0.972 175.608 174.600 0.060 0.000 1.186 197 S CA -0.280 57.966 58.200 0.077 0.000 1.060 197 S CB 0.368 63.662 63.200 0.156 0.000 0.966 197 S HN 0.398 nan 8.310 nan 0.000 0.501 198 K N 3.145 123.567 120.400 0.037 0.000 2.113 198 K HA -0.383 3.935 4.320 -0.002 0.000 0.224 198 K C 2.166 178.799 176.600 0.055 0.000 0.975 198 K CA 2.098 58.410 56.287 0.041 0.000 0.973 198 K CB -0.856 31.648 32.500 0.007 0.000 0.867 198 K HN 0.724 nan 8.250 nan 0.000 0.470 199 A N 1.118 123.960 122.820 0.037 0.000 1.894 199 A HA -0.367 3.952 4.320 -0.002 0.000 0.220 199 A C 2.218 179.841 177.584 0.064 0.000 1.237 199 A CA 2.498 54.562 52.037 0.045 0.000 0.660 199 A CB -0.842 18.179 19.000 0.036 0.000 0.835 199 A HN 0.486 nan 8.150 nan 0.000 0.461 200 Q N -0.165 119.678 119.800 0.072 0.000 2.226 200 Q HA -0.051 4.288 4.340 -0.002 0.000 0.204 200 Q C 1.710 177.745 176.000 0.059 0.000 0.975 200 Q CA 1.695 57.536 55.803 0.063 0.000 0.866 200 Q CB -0.487 28.290 28.738 0.064 0.000 0.915 200 Q HN 0.753 nan 8.270 nan 0.000 0.440 201 I N 0.052 120.674 120.570 0.086 0.000 2.252 201 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 201 I C 2.102 178.355 176.117 0.226 0.000 1.102 201 I CA 1.263 62.647 61.300 0.140 0.000 1.385 201 I CB -0.435 37.678 38.000 0.187 0.000 1.064 201 I HN 0.321 nan 8.210 nan 0.000 0.414 202 N N 1.535 120.344 118.700 0.182 0.000 2.043 202 N HA -0.201 4.538 4.740 -0.002 0.000 0.193 202 N C 1.874 177.478 175.510 0.157 0.000 1.037 202 N CA 1.966 55.127 53.050 0.185 0.000 0.851 202 N CB -0.162 38.388 38.487 0.104 0.000 1.027 202 N HN 0.296 nan 8.380 nan 0.000 0.422 203 A N -0.778 122.098 122.820 0.094 0.000 1.978 203 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 203 A C 2.282 179.893 177.584 0.045 0.000 1.170 203 A CA 2.173 54.248 52.037 0.064 0.000 0.636 203 A CB -1.270 17.756 19.000 0.042 0.000 0.810 203 A HN 0.489 nan 8.150 nan 0.000 0.448 204 T N -0.779 113.777 114.554 0.004 0.000 2.746 204 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 204 T C 1.440 176.045 174.700 -0.157 0.000 1.039 204 T CA 1.645 63.671 62.100 -0.124 0.000 1.142 204 T CB -0.388 68.318 68.868 -0.270 0.000 0.866 204 T HN 0.451 nan 8.240 nan 0.000 0.444 205 F N 1.714 121.713 119.950 0.083 0.000 2.367 205 F HA 0.114 4.640 4.527 -0.002 0.000 0.298 205 F C 2.283 178.170 175.800 0.145 0.000 1.094 205 F CA 0.207 58.268 58.000 0.101 0.000 1.409 205 F CB -0.509 38.488 39.000 -0.004 0.000 1.064 205 F HN 0.055 nan 8.300 nan 0.000 0.528 206 N N 0.340 119.182 118.700 0.238 0.000 2.084 206 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 206 N C 1.902 177.498 175.510 0.143 0.000 1.030 206 N CA 0.947 54.097 53.050 0.166 0.000 0.849 206 N CB -0.309 38.242 38.487 0.106 0.000 1.012 206 N HN 0.083 nan 8.380 nan 0.000 0.423 207 R N 0.023 120.589 120.500 0.109 0.000 2.148 207 R HA -0.070 4.269 4.340 -0.002 0.000 0.227 207 R C 1.897 178.245 176.300 0.080 0.000 1.103 207 R CA 0.428 56.562 56.100 0.055 0.000 0.983 207 R CB -0.982 29.328 30.300 0.017 0.000 0.874 207 R HN 0.450 nan 8.270 nan 0.000 0.451 208 Y N 1.861 122.199 120.300 0.062 0.000 2.163 208 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 208 Y C 2.548 178.560 175.900 0.186 0.000 1.136 208 Y CA 1.940 60.140 58.100 0.167 0.000 1.147 208 Y CB -0.235 38.357 38.460 0.219 0.000 0.987 208 Y HN 0.088 nan 8.280 nan 0.000 0.509 209 Q N -0.205 119.836 119.800 0.402 0.000 2.224 209 Q HA -0.171 4.168 4.340 -0.002 0.000 0.203 209 Q C 1.270 177.321 176.000 0.084 0.000 0.970 209 Q CA 1.793 57.756 55.803 0.267 0.000 0.865 209 Q CB -0.012 28.873 28.738 0.246 0.000 0.922 209 Q HN 0.525 nan 8.270 nan 0.000 0.445 210 D N 0.515 120.932 120.400 0.029 0.000 2.149 210 D HA -0.102 4.537 4.640 -0.002 0.000 0.206 210 D C 1.151 177.365 176.300 -0.143 0.000 0.967 210 D CA 0.841 54.819 54.000 -0.037 0.000 0.848 210 D CB -0.176 40.609 40.800 -0.025 0.000 0.998 210 D HN 0.278 nan 8.370 nan 0.000 0.474 211 D N 0.006 120.243 120.400 -0.270 0.000 2.350 211 D HA -0.081 4.558 4.640 -0.002 0.000 0.216 211 D C 0.937 176.730 176.300 -0.846 0.000 0.968 211 D CA 0.867 54.543 54.000 -0.541 0.000 0.894 211 D CB 0.152 40.547 40.800 -0.676 0.000 0.909 211 D HN 0.442 nan 8.370 nan 0.000 0.520 212 H N -2.120 116.800 119.070 -0.250 0.000 3.367 212 H HA 0.242 4.796 4.556 -0.002 0.000 0.257 212 H C 1.660 176.905 175.328 -0.138 0.000 1.201 212 H CA 0.532 56.396 56.048 -0.307 0.000 1.102 212 H CB 1.151 30.535 29.762 -0.630 0.000 1.656 212 H HN 0.120 nan 8.280 nan 0.000 0.662 213 G N 2.115 110.909 108.800 -0.009 0.000 2.322 213 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.264 213 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.264 213 G C 0.506 175.457 174.900 0.086 0.000 0.992 213 G CA 1.079 46.199 45.100 0.033 0.000 0.624 213 G HN 0.593 nan 8.290 nan 0.000 0.543 214 E N 0.572 120.852 120.200 0.133 0.000 2.222 214 E HA 0.673 5.022 4.350 -0.002 0.000 0.272 214 E C -0.246 176.547 176.600 0.320 0.000 0.982 214 E CA -0.874 55.645 56.400 0.198 0.000 0.842 214 E CB 1.662 31.495 29.700 0.223 0.000 1.144 214 E HN 0.359 nan 8.360 nan 0.000 0.397 215 E N 1.800 122.163 120.200 0.271 0.000 2.266 215 E HA 0.061 4.410 4.350 -0.002 0.000 0.277 215 E C 0.626 177.378 176.600 0.253 0.000 1.018 215 E CA -0.579 55.980 56.400 0.265 0.000 0.840 215 E CB 1.155 30.931 29.700 0.127 0.000 1.082 215 E HN 0.661 nan 8.360 nan 0.000 0.395 216 I N 4.810 125.434 120.570 0.090 0.000 2.068 216 I HA -0.344 3.825 4.170 -0.002 0.000 0.238 216 I C 1.783 177.816 176.117 -0.140 0.000 1.046 216 I CA 1.761 62.918 61.300 -0.239 0.000 1.306 216 I CB -0.308 37.441 38.000 -0.419 0.000 1.023 216 I HN 0.760 nan 8.210 nan 0.000 0.399 217 L N 0.024 121.160 121.223 -0.145 0.000 1.970 217 L HA -0.295 4.044 4.340 -0.002 0.000 0.212 217 L C 2.606 179.439 176.870 -0.062 0.000 1.071 217 L CA 2.077 56.842 54.840 -0.126 0.000 0.751 217 L CB -0.861 41.127 42.059 -0.118 0.000 0.889 217 L HN 0.220 nan 8.230 nan 0.000 0.432 218 K N -0.508 119.884 120.400 -0.014 0.000 2.059 218 K HA -0.242 4.076 4.320 -0.002 0.000 0.212 218 K C 2.343 178.962 176.600 0.032 0.000 1.050 218 K CA 1.856 58.152 56.287 0.015 0.000 0.927 218 K CB -0.442 32.086 32.500 0.046 0.000 0.714 218 K HN 0.161 nan 8.250 nan 0.000 0.447 219 S N 0.915 116.660 115.700 0.076 0.000 2.383 219 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 219 S C 1.741 176.365 174.600 0.041 0.000 1.030 219 S CA 1.059 59.325 58.200 0.109 0.000 1.002 219 S CB -0.128 63.220 63.200 0.246 0.000 0.829 219 S HN 0.232 nan 8.310 nan 0.000 0.467 220 L N 0.524 121.728 121.223 -0.030 0.000 2.509 220 L HA 0.214 4.553 4.340 -0.002 0.000 0.222 220 L C 1.880 178.669 176.870 -0.136 0.000 1.123 220 L CA 0.462 55.230 54.840 -0.121 0.000 0.856 220 L CB -0.342 41.596 42.059 -0.202 0.000 0.985 220 L HN 0.283 nan 8.230 nan 0.000 0.456 221 E N 0.467 120.622 120.200 -0.075 0.000 2.526 221 E HA -0.117 4.232 4.350 -0.002 0.000 0.198 221 E C 1.260 177.837 176.600 -0.039 0.000 1.091 221 E CA 0.219 56.581 56.400 -0.063 0.000 0.880 221 E CB 0.182 29.858 29.700 -0.040 0.000 0.873 221 E HN 0.540 nan 8.360 nan 0.000 0.527 222 E N 0.245 120.431 120.200 -0.025 0.000 2.166 222 E HA 0.034 4.383 4.350 -0.002 0.000 0.192 222 E C 1.276 177.881 176.600 0.008 0.000 0.967 222 E CA 0.071 56.475 56.400 0.005 0.000 0.840 222 E CB 0.138 29.858 29.700 0.033 0.000 0.795 222 E HN 0.133 nan 8.360 nan 0.000 0.470 223 G N 1.641 110.432 108.800 -0.013 0.000 2.794 223 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.249 223 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.249 223 G C -0.194 174.702 174.900 -0.006 0.000 1.236 223 G CA -0.265 44.838 45.100 0.005 0.000 0.880 223 G HN 0.055 nan 8.290 nan 0.000 0.586 224 D N -1.534 118.882 120.400 0.027 0.000 2.363 224 D HA 0.095 4.734 4.640 -0.002 0.000 0.240 224 D C 1.003 177.302 176.300 -0.002 0.000 1.236 224 D CA -0.294 53.719 54.000 0.021 0.000 0.927 224 D CB 0.669 41.496 40.800 0.046 0.000 1.150 224 D HN 0.238 nan 8.370 nan 0.000 0.458 225 D N 0.256 120.658 120.400 0.004 0.000 2.327 225 D HA -0.051 4.588 4.640 -0.002 0.000 0.205 225 D C 0.621 176.928 176.300 0.012 0.000 0.989 225 D CA 0.366 54.365 54.000 -0.002 0.000 0.873 225 D CB 0.214 41.013 40.800 -0.003 0.000 0.955 225 D HN 0.443 nan 8.370 nan 0.000 0.515 226 D N 0.948 121.365 120.400 0.027 0.000 2.234 226 D HA -0.092 4.547 4.640 -0.002 0.000 0.205 226 D C 0.689 177.032 176.300 0.072 0.000 0.962 226 D CA 0.469 54.494 54.000 0.042 0.000 0.855 226 D CB 0.103 40.928 40.800 0.043 0.000 0.951 226 D HN 0.074 nan 8.370 nan 0.000 0.500 227 D N 1.786 122.231 120.400 0.076 0.000 2.356 227 D HA -0.064 4.575 4.640 -0.002 0.000 0.272 227 D C 1.147 177.521 176.300 0.124 0.000 1.337 227 D CA 0.051 54.121 54.000 0.117 0.000 0.970 227 D CB 0.649 41.516 40.800 0.110 0.000 1.092 227 D HN -0.147 nan 8.370 nan 0.000 0.516 228 K N 3.331 123.867 120.400 0.226 0.000 2.148 228 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 228 K C 1.668 178.449 176.600 0.302 0.000 1.050 228 K CA 0.478 56.946 56.287 0.301 0.000 0.942 228 K CB -0.250 32.522 32.500 0.452 0.000 0.724 228 K HN 0.457 nan 8.250 nan 0.000 0.446 229 F N 1.995 121.937 119.950 -0.014 0.000 2.084 229 F HA -0.165 4.361 4.527 -0.001 0.000 0.296 229 F C 2.123 177.842 175.800 -0.135 0.000 1.111 229 F CA 0.759 58.568 58.000 -0.319 0.000 1.224 229 F CB -0.606 38.082 39.000 -0.520 0.000 0.991 229 F HN -0.098 nan 8.300 nan 0.000 0.471 230 L N 1.089 122.213 121.223 -0.165 0.000 2.021 230 L HA -0.186 4.153 4.340 -0.002 0.000 0.215 230 L C 2.417 179.082 176.870 -0.341 0.000 1.074 230 L CA 2.322 56.945 54.840 -0.362 0.000 0.760 230 L CB -1.519 40.318 42.059 -0.370 0.000 0.889 230 L HN 0.210 nan 8.230 nan 0.000 0.433 231 A N -0.845 121.865 122.820 -0.184 0.000 1.865 231 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 231 A C 2.267 179.764 177.584 -0.145 0.000 1.191 231 A CA 2.063 54.026 52.037 -0.124 0.000 0.623 231 A CB -1.104 17.880 19.000 -0.027 0.000 0.826 231 A HN 0.475 nan 8.150 nan 0.000 0.444 232 L N -0.871 120.267 121.223 -0.143 0.000 2.046 232 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 232 L C 2.315 179.008 176.870 -0.294 0.000 1.077 232 L CA 1.913 56.673 54.840 -0.134 0.000 0.747 232 L CB -0.631 41.427 42.059 -0.003 0.000 0.896 232 L HN 0.418 nan 8.230 nan 0.000 0.432 233 L N -0.548 120.347 121.223 -0.546 0.000 2.042 233 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 233 L C 2.661 179.340 176.870 -0.319 0.000 1.076 233 L CA 1.694 56.221 54.840 -0.522 0.000 0.749 233 L CB -0.500 41.173 42.059 -0.642 0.000 0.893 233 L HN 0.212 nan 8.230 nan 0.000 0.432 234 R N -0.957 119.370 120.500 -0.288 0.000 2.094 234 R HA -0.155 4.184 4.340 -0.002 0.000 0.239 234 R C 2.228 178.413 176.300 -0.191 0.000 1.137 234 R CA 1.878 57.843 56.100 -0.226 0.000 0.943 234 R CB -0.719 29.470 30.300 -0.185 0.000 0.850 234 R HN 0.380 nan 8.270 nan 0.000 0.433 235 S N -0.124 115.485 115.700 -0.152 0.000 2.447 235 S HA -0.099 4.370 4.470 -0.002 0.000 0.233 235 S C 1.766 176.221 174.600 -0.242 0.000 1.006 235 S CA 1.422 59.534 58.200 -0.146 0.000 0.957 235 S CB -0.162 62.993 63.200 -0.075 0.000 0.773 235 S HN 0.393 nan 8.310 nan 0.000 0.507 236 T N 3.133 117.557 114.554 -0.217 0.000 2.588 236 T HA -0.026 4.323 4.350 -0.002 0.000 0.261 236 T C 1.776 176.355 174.700 -0.202 0.000 1.069 236 T CA 1.413 63.395 62.100 -0.197 0.000 1.172 236 T CB -0.536 68.239 68.868 -0.155 0.000 0.863 236 T HN 0.322 nan 8.240 nan 0.000 0.408 237 I N 1.213 121.651 120.570 -0.220 0.000 2.151 237 I HA -0.278 3.891 4.170 -0.002 0.000 0.243 237 I C 2.906 178.855 176.117 -0.280 0.000 1.080 237 I CA 1.602 62.730 61.300 -0.288 0.000 1.339 237 I CB -0.595 37.109 38.000 -0.494 0.000 1.039 237 I HN 0.344 nan 8.210 nan 0.000 0.409 238 Q N 0.283 119.928 119.800 -0.258 0.000 2.197 238 Q HA -0.246 4.093 4.340 -0.002 0.000 0.207 238 Q C 2.357 178.240 176.000 -0.195 0.000 0.984 238 Q CA 2.019 57.702 55.803 -0.200 0.000 0.869 238 Q CB -0.057 28.596 28.738 -0.142 0.000 0.906 238 Q HN 0.613 nan 8.270 nan 0.000 0.426 239 C N -0.473 118.666 119.300 -0.268 0.000 2.485 239 C HA 0.090 4.549 4.460 -0.002 0.000 0.277 239 C C 2.371 177.240 174.990 -0.201 0.000 1.376 239 C CA 0.000 58.821 59.018 -0.328 0.000 1.759 239 C CB -0.531 26.898 27.740 -0.518 0.000 1.970 239 C HN 0.508 nan 8.230 nan 0.000 0.509 240 L N -0.173 120.954 121.223 -0.160 0.000 2.209 240 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 240 L C 2.525 179.352 176.870 -0.071 0.000 1.094 240 L CA 1.167 55.951 54.840 -0.094 0.000 0.790 240 L CB -0.580 41.441 42.059 -0.063 0.000 0.932 240 L HN 0.301 nan 8.230 nan 0.000 0.447 241 T N -0.894 113.598 114.554 -0.102 0.000 2.837 241 T HA 0.087 4.436 4.350 -0.002 0.000 0.242 241 T C 0.839 175.505 174.700 -0.058 0.000 1.044 241 T CA 0.602 62.653 62.100 -0.081 0.000 1.202 241 T CB 0.119 68.897 68.868 -0.150 0.000 0.905 241 T HN 0.117 nan 8.240 nan 0.000 0.413 242 R N 1.434 121.891 120.500 -0.071 0.000 2.587 242 R HA 0.270 4.608 4.340 -0.002 0.000 0.283 242 R C -2.308 173.975 176.300 -0.028 0.000 1.472 242 R CA -1.668 54.411 56.100 -0.035 0.000 1.578 242 R CB 1.324 31.606 30.300 -0.029 0.000 1.130 242 R HN 0.248 nan 8.270 nan 0.000 0.602 243 P HA -0.341 nan 4.420 nan 0.000 0.207 243 P C 1.339 178.658 177.300 0.032 0.000 1.115 243 P CA 1.489 64.573 63.100 -0.027 0.000 0.956 243 P CB 0.118 31.848 31.700 0.050 0.000 0.774 244 E N 0.319 120.600 120.200 0.135 0.000 2.233 244 E HA -0.243 4.106 4.350 -0.002 0.000 0.210 244 E C 1.699 178.376 176.600 0.129 0.000 1.046 244 E CA 1.702 58.220 56.400 0.196 0.000 0.844 244 E CB -1.619 28.172 29.700 0.152 0.000 0.741 244 E HN 0.318 nan 8.360 nan 0.000 0.465 245 L N -0.083 121.182 121.223 0.070 0.000 2.700 245 L HA -0.035 4.304 4.340 -0.002 0.000 0.240 245 L C 1.996 178.893 176.870 0.045 0.000 1.162 245 L CA 0.607 55.474 54.840 0.045 0.000 0.874 245 L CB -0.464 41.605 42.059 0.016 0.000 1.001 245 L HN 0.157 nan 8.230 nan 0.000 0.447 246 Y N -0.930 119.295 120.300 -0.125 0.000 2.576 246 Y HA 0.050 4.599 4.550 -0.002 0.000 0.282 246 Y C 2.065 177.879 175.900 -0.144 0.000 1.139 246 Y CA 0.340 58.312 58.100 -0.214 0.000 1.265 246 Y CB -0.246 37.962 38.460 -0.421 0.000 1.376 246 Y HN -0.084 nan 8.280 nan 0.000 0.511 247 F N 0.465 120.319 119.950 -0.159 0.000 2.126 247 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 247 F C 2.493 178.185 175.800 -0.180 0.000 1.096 247 F CA 1.706 59.558 58.000 -0.246 0.000 1.255 247 F CB -1.263 37.722 39.000 -0.024 0.000 0.997 247 F HN -0.062 nan 8.300 nan 0.000 0.479 248 V N 0.128 120.120 119.914 0.131 0.000 2.380 248 V HA -0.301 3.818 4.120 -0.002 0.000 0.251 248 V C 1.538 177.694 176.094 0.104 0.000 1.063 248 V CA 2.140 64.549 62.300 0.181 0.000 1.055 248 V CB -0.565 31.385 31.823 0.212 0.000 0.657 248 V HN 0.312 nan 8.190 nan 0.000 0.455 249 D N -0.791 119.589 120.400 -0.034 0.000 2.336 249 D HA 0.038 4.677 4.640 -0.002 0.000 0.229 249 D C 1.591 177.805 176.300 -0.143 0.000 1.061 249 D CA 0.462 54.419 54.000 -0.072 0.000 0.875 249 D CB 0.839 41.585 40.800 -0.090 0.000 0.904 249 D HN 0.393 nan 8.370 nan 0.000 0.525 250 V N 0.114 119.923 119.914 -0.176 0.000 2.690 250 V HA -0.038 4.081 4.120 -0.002 0.000 0.240 250 V C 2.493 178.550 176.094 -0.061 0.000 1.078 250 V CA 0.291 62.493 62.300 -0.162 0.000 1.102 250 V CB -0.046 31.657 31.823 -0.200 0.000 0.800 250 V HN 0.093 nan 8.190 nan 0.000 0.479 251 L N 0.320 121.509 121.223 -0.056 0.000 1.970 251 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 251 L C 2.699 179.560 176.870 -0.015 0.000 1.071 251 L CA 2.144 56.931 54.840 -0.087 0.000 0.751 251 L CB -0.823 41.077 42.059 -0.265 0.000 0.889 251 L HN 0.306 nan 8.230 nan 0.000 0.432 252 R N 0.808 121.359 120.500 0.084 0.000 2.154 252 R HA -0.207 4.132 4.340 -0.002 0.000 0.236 252 R C 2.333 178.666 176.300 0.055 0.000 1.121 252 R CA 2.523 58.704 56.100 0.134 0.000 0.915 252 R CB -1.088 29.301 30.300 0.148 0.000 0.856 252 R HN 0.198 nan 8.270 nan 0.000 0.431 253 S N -0.161 115.555 115.700 0.025 0.000 2.420 253 S HA -0.176 4.293 4.470 -0.002 0.000 0.237 253 S C 1.849 176.453 174.600 0.007 0.000 1.023 253 S CA 1.223 59.428 58.200 0.009 0.000 0.991 253 S CB -0.454 62.742 63.200 -0.006 0.000 0.792 253 S HN 0.616 nan 8.310 nan 0.000 0.488 254 A N 1.135 123.958 122.820 0.005 0.000 1.874 254 A HA 0.135 4.454 4.320 -0.002 0.000 0.214 254 A C 2.045 179.638 177.584 0.014 0.000 1.189 254 A CA 0.708 52.749 52.037 0.006 0.000 0.615 254 A CB -0.495 18.506 19.000 0.002 0.000 0.830 254 A HN 0.449 nan 8.150 nan 0.000 0.443 255 I N 0.162 120.742 120.570 0.017 0.000 2.163 255 I HA -0.225 3.944 4.170 -0.002 0.000 0.240 255 I C 0.965 177.100 176.117 0.030 0.000 1.081 255 I CA 1.275 62.591 61.300 0.026 0.000 1.353 255 I CB -0.495 37.524 38.000 0.033 0.000 1.054 255 I HN 0.251 nan 8.210 nan 0.000 0.407 256 N N 2.261 120.981 118.700 0.034 0.000 2.535 256 N HA -0.066 4.673 4.740 -0.002 0.000 0.203 256 N C -0.073 175.447 175.510 0.016 0.000 1.301 256 N CA 0.166 53.232 53.050 0.026 0.000 0.859 256 N CB -0.278 38.225 38.487 0.027 0.000 1.055 256 N HN 0.223 nan 8.380 nan 0.000 0.457 257 K N -1.746 118.663 120.400 0.015 0.000 3.196 257 K HA -0.265 4.054 4.320 -0.002 0.000 0.261 257 K C -0.221 176.381 176.600 0.004 0.000 0.872 257 K CA 1.038 57.330 56.287 0.009 0.000 0.645 257 K CB -2.807 29.698 32.500 0.008 0.000 1.433 257 K HN 0.201 nan 8.250 nan 0.000 0.471 258 T N -0.760 113.796 114.554 0.004 0.000 2.983 258 T HA 0.094 4.442 4.350 -0.002 0.000 0.250 258 T C 1.310 176.007 174.700 -0.004 0.000 1.037 258 T CA 0.781 62.881 62.100 0.000 0.000 1.142 258 T CB 0.107 68.977 68.868 0.002 0.000 0.876 258 T HN 0.620 nan 8.240 nan 0.000 0.455 259 G N 1.578 110.376 108.800 -0.004 0.000 2.651 259 G HA2 0.356 4.315 3.960 -0.002 0.000 0.260 259 G HA3 0.356 4.315 3.960 -0.002 0.000 0.260 259 G C 0.535 175.429 174.900 -0.011 0.000 1.216 259 G CA 0.121 45.217 45.100 -0.007 0.000 0.913 259 G HN 0.366 nan 8.290 nan 0.000 0.535 260 T N -2.659 111.886 114.554 -0.015 0.000 3.266 260 T HA 0.247 4.596 4.350 -0.002 0.000 0.278 260 T C -0.192 174.495 174.700 -0.022 0.000 1.010 260 T CA -0.220 61.866 62.100 -0.022 0.000 0.909 260 T CB 0.397 69.245 68.868 -0.034 0.000 1.122 260 T HN 0.393 nan 8.240 nan 0.000 0.536 261 D N 2.683 123.078 120.400 -0.009 0.000 2.485 261 D HA 0.163 4.802 4.640 -0.002 0.000 0.256 261 D C 0.379 176.682 176.300 0.006 0.000 1.141 261 D CA -0.541 53.461 54.000 0.002 0.000 0.942 261 D CB 0.523 41.335 40.800 0.019 0.000 1.003 261 D HN 0.595 nan 8.370 nan 0.000 0.507 262 E N 1.420 121.619 120.200 -0.003 0.000 2.398 262 E HA 0.370 4.719 4.350 -0.002 0.000 0.263 262 E C 0.984 177.584 176.600 -0.000 0.000 1.046 262 E CA -0.128 56.267 56.400 -0.008 0.000 0.908 262 E CB 0.890 30.579 29.700 -0.018 0.000 0.963 262 E HN 0.461 nan 8.360 nan 0.000 0.431 263 G N 2.137 110.931 108.800 -0.011 0.000 2.217 263 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.246 263 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.246 263 G C 1.065 175.980 174.900 0.025 0.000 0.990 263 G CA 0.501 45.598 45.100 -0.005 0.000 0.627 263 G HN 0.923 nan 8.290 nan 0.000 0.522 264 A N 0.159 122.998 122.820 0.031 0.000 1.884 264 A HA 0.059 4.378 4.320 -0.002 0.000 0.219 264 A C 2.426 180.033 177.584 0.039 0.000 1.197 264 A CA 2.719 54.783 52.037 0.045 0.000 0.637 264 A CB -0.481 18.538 19.000 0.031 0.000 0.827 264 A HN 1.419 nan 8.150 nan 0.000 0.450 265 L N -0.326 120.919 121.223 0.036 0.000 1.970 265 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 265 L C 2.542 179.452 176.870 0.066 0.000 1.071 265 L CA 3.017 57.880 54.840 0.039 0.000 0.751 265 L CB -1.359 40.747 42.059 0.079 0.000 0.889 265 L HN 0.434 nan 8.230 nan 0.000 0.432 266 T N 0.011 114.646 114.554 0.136 0.000 2.665 266 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 266 T C 1.985 176.729 174.700 0.073 0.000 1.035 266 T CA 1.809 64.004 62.100 0.158 0.000 1.151 266 T CB -0.359 68.579 68.868 0.116 0.000 0.862 266 T HN 0.345 nan 8.240 nan 0.000 0.438 267 R N 0.493 121.028 120.500 0.058 0.000 2.097 267 R HA -0.130 4.209 4.340 -0.002 0.000 0.236 267 R C 2.326 178.636 176.300 0.016 0.000 1.135 267 R CA 1.657 57.791 56.100 0.058 0.000 0.934 267 R CB -0.451 29.897 30.300 0.080 0.000 0.846 267 R HN 0.272 nan 8.270 nan 0.000 0.431 268 I N 0.794 121.350 120.570 -0.023 0.000 2.091 268 I HA -0.265 3.904 4.170 -0.002 0.000 0.239 268 I C 2.611 178.609 176.117 -0.199 0.000 1.061 268 I CA 1.192 62.387 61.300 -0.174 0.000 1.317 268 I CB -1.444 36.464 38.000 -0.153 0.000 1.031 268 I HN 0.083 nan 8.210 nan 0.000 0.401 269 V N 1.343 121.178 119.914 -0.130 0.000 2.231 269 V HA -0.344 3.775 4.120 -0.002 0.000 0.250 269 V C 2.780 178.831 176.094 -0.071 0.000 1.058 269 V CA 2.974 65.192 62.300 -0.136 0.000 1.022 269 V CB -1.648 30.084 31.823 -0.152 0.000 0.640 269 V HN 0.648 nan 8.190 nan 0.000 0.445 270 T N -0.988 113.575 114.554 0.014 0.000 2.788 270 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 270 T C 1.791 176.674 174.700 0.304 0.000 1.044 270 T CA 2.117 64.374 62.100 0.262 0.000 1.139 270 T CB -0.914 68.147 68.868 0.322 0.000 0.867 270 T HN 0.672 nan 8.240 nan 0.000 0.454 271 T N -0.464 114.150 114.554 0.100 0.000 3.023 271 T HA 0.120 4.469 4.350 -0.002 0.000 0.266 271 T C 1.772 176.469 174.700 -0.005 0.000 1.093 271 T CA 0.110 62.238 62.100 0.046 0.000 1.129 271 T CB -0.087 68.791 68.868 0.017 0.000 0.899 271 T HN 0.258 nan 8.240 nan 0.000 0.491 272 R N 0.325 120.780 120.500 -0.075 0.000 2.508 272 R HA 0.582 4.921 4.340 -0.002 0.000 0.300 272 R C 2.141 178.437 176.300 -0.007 0.000 0.970 272 R CA 0.486 56.525 56.100 -0.102 0.000 1.102 272 R CB -0.610 29.494 30.300 -0.326 0.000 1.246 272 R HN 0.486 nan 8.270 nan 0.000 0.539 273 A N 1.657 124.532 122.820 0.093 0.000 1.858 273 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 273 A C 1.357 179.027 177.584 0.143 0.000 1.190 273 A CA 1.148 53.263 52.037 0.130 0.000 0.617 273 A CB -0.206 18.942 19.000 0.246 0.000 0.827 273 A HN 0.271 nan 8.150 nan 0.000 0.443 274 E N -0.887 119.417 120.200 0.173 0.000 2.321 274 E HA 0.292 4.641 4.350 -0.002 0.000 0.189 274 E C 0.399 177.032 176.600 0.056 0.000 1.125 274 E CA -0.079 56.382 56.400 0.102 0.000 1.005 274 E CB -0.032 29.702 29.700 0.056 0.000 1.140 274 E HN 0.711 nan 8.360 nan 0.000 0.457 275 I N -0.261 120.341 120.570 0.053 0.000 3.481 275 I HA 0.002 4.171 4.170 -0.002 0.000 0.267 275 I C 0.685 176.828 176.117 0.043 0.000 1.044 275 I CA -0.027 61.299 61.300 0.043 0.000 1.902 275 I CB 0.696 38.723 38.000 0.045 0.000 1.680 275 I HN 0.028 nan 8.210 nan 0.000 0.426 276 D N 0.808 121.233 120.400 0.042 0.000 2.602 276 D HA 0.025 4.664 4.640 -0.002 0.000 0.265 276 D C 1.519 177.842 176.300 0.038 0.000 1.454 276 D CA -0.140 53.890 54.000 0.049 0.000 0.795 276 D CB 0.205 41.051 40.800 0.077 0.000 1.140 276 D HN 0.167 nan 8.370 nan 0.000 0.486 277 L N 1.825 123.050 121.223 0.003 0.000 2.089 277 L HA -0.184 4.155 4.340 -0.002 0.000 0.213 277 L C 2.312 179.185 176.870 0.005 0.000 1.079 277 L CA 2.050 56.874 54.840 -0.026 0.000 0.758 277 L CB -0.658 41.367 42.059 -0.055 0.000 0.891 277 L HN 0.052 nan 8.230 nan 0.000 0.433 278 K N -1.076 119.335 120.400 0.017 0.000 2.044 278 K HA -0.189 4.130 4.320 -0.002 0.000 0.210 278 K C 1.868 178.494 176.600 0.044 0.000 1.049 278 K CA 2.192 58.495 56.287 0.026 0.000 0.927 278 K CB -0.239 32.276 32.500 0.026 0.000 0.713 278 K HN 0.317 nan 8.250 nan 0.000 0.443 279 V N 1.642 121.589 119.914 0.054 0.000 2.594 279 V HA -0.249 3.869 4.120 -0.002 0.000 0.253 279 V C 2.197 178.346 176.094 0.091 0.000 1.069 279 V CA 1.639 63.980 62.300 0.068 0.000 1.082 279 V CB -0.408 31.460 31.823 0.074 0.000 0.680 279 V HN 0.334 nan 8.190 nan 0.000 0.469 280 I N 0.595 121.224 120.570 0.097 0.000 2.163 280 I HA -0.119 4.050 4.170 -0.002 0.000 0.240 280 I C 2.666 178.864 176.117 0.135 0.000 1.081 280 I CA 1.703 63.078 61.300 0.126 0.000 1.353 280 I CB -1.095 36.958 38.000 0.088 0.000 1.054 280 I HN 0.388 nan 8.210 nan 0.000 0.407 281 G N 0.713 109.566 108.800 0.089 0.000 2.459 281 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 281 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 281 G C 1.473 176.462 174.900 0.147 0.000 1.183 281 G CA 0.790 45.962 45.100 0.119 0.000 0.776 281 G HN 0.429 nan 8.290 nan 0.000 0.552 282 E N 0.330 120.584 120.200 0.091 0.000 2.033 282 E HA -0.152 4.197 4.350 -0.002 0.000 0.199 282 E C 2.400 179.041 176.600 0.069 0.000 1.011 282 E CA 1.130 57.570 56.400 0.067 0.000 0.815 282 E CB -0.142 29.587 29.700 0.048 0.000 0.755 282 E HN 0.289 nan 8.360 nan 0.000 0.451 283 E N -0.059 120.191 120.200 0.083 0.000 2.333 283 E HA -0.168 4.181 4.350 -0.002 0.000 0.198 283 E C 1.588 178.235 176.600 0.079 0.000 1.007 283 E CA 0.732 57.174 56.400 0.071 0.000 0.845 283 E CB -0.071 29.679 29.700 0.083 0.000 0.766 283 E HN 0.411 nan 8.360 nan 0.000 0.507 284 Y N 0.758 121.066 120.300 0.013 0.000 2.436 284 Y HA 0.039 4.587 4.550 -0.002 0.000 0.288 284 Y C 2.245 178.145 175.900 -0.000 0.000 1.112 284 Y CA 0.924 59.028 58.100 0.006 0.000 1.220 284 Y CB 0.195 38.659 38.460 0.006 0.000 1.073 284 Y HN -0.072 nan 8.280 nan 0.000 0.552 285 Q N 0.086 119.892 119.800 0.010 0.000 2.500 285 Q HA -0.112 4.227 4.340 -0.002 0.000 0.213 285 Q C 1.540 177.473 176.000 -0.110 0.000 0.974 285 Q CA 0.846 56.624 55.803 -0.042 0.000 0.918 285 Q CB 0.165 28.926 28.738 0.039 0.000 0.980 285 Q HN 0.461 nan 8.270 nan 0.000 0.505 286 R N -1.035 119.391 120.500 -0.124 0.000 2.087 286 R HA 0.079 4.418 4.340 -0.002 0.000 0.213 286 R C 2.019 178.231 176.300 -0.146 0.000 1.137 286 R CA 0.694 56.733 56.100 -0.102 0.000 1.022 286 R CB -0.020 30.247 30.300 -0.056 0.000 0.920 286 R HN -0.065 nan 8.270 nan 0.000 0.451 287 R N 0.841 121.225 120.500 -0.194 0.000 2.341 287 R HA 0.027 4.366 4.340 -0.002 0.000 0.213 287 R C 0.405 176.557 176.300 -0.247 0.000 1.082 287 R CA 1.234 57.218 56.100 -0.193 0.000 1.017 287 R CB -0.022 30.174 30.300 -0.175 0.000 0.860 287 R HN 0.222 nan 8.270 nan 0.000 0.473 288 N N -1.744 116.755 118.700 -0.335 0.000 2.082 288 N HA 0.084 4.823 4.740 -0.002 0.000 0.228 288 N C -0.387 175.019 175.510 -0.174 0.000 1.341 288 N CA 0.652 53.531 53.050 -0.284 0.000 0.873 288 N CB 1.242 39.456 38.487 -0.456 0.000 1.137 288 N HN 0.003 nan 8.380 nan 0.000 0.505 289 S N 0.557 116.169 115.700 -0.147 0.000 1.998 289 S HA -0.235 4.234 4.470 -0.002 0.000 0.225 289 S C 0.295 174.859 174.600 -0.060 0.000 1.062 289 S CA 1.395 59.545 58.200 -0.083 0.000 1.630 289 S CB -0.972 62.193 63.200 -0.059 0.000 2.147 289 S HN 0.580 nan 8.310 nan 0.000 0.569 290 I N 3.619 124.154 120.570 -0.059 0.000 2.437 290 I HA 0.420 4.589 4.170 -0.002 0.000 0.298 290 I C -2.553 173.590 176.117 0.043 0.000 0.984 290 I CA -2.533 58.764 61.300 -0.005 0.000 1.214 290 I CB 1.791 39.800 38.000 0.016 0.000 1.365 290 I HN -0.090 nan 8.210 nan 0.000 0.469 291 P HA -0.032 nan 4.420 nan 0.000 0.268 291 P C 0.318 177.748 177.300 0.217 0.000 1.208 291 P CA -0.221 62.957 63.100 0.129 0.000 0.777 291 P CB 0.605 32.343 31.700 0.064 0.000 0.875 292 L N 3.416 124.792 121.223 0.256 0.000 2.046 292 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 292 L C 2.038 178.885 176.870 -0.039 0.000 1.077 292 L CA 1.845 56.701 54.840 0.026 0.000 0.747 292 L CB -1.268 40.620 42.059 -0.284 0.000 0.896 292 L HN 0.411 nan 8.230 nan 0.000 0.432 293 E N 0.140 120.323 120.200 -0.029 0.000 2.070 293 E HA -0.306 4.043 4.350 -0.002 0.000 0.197 293 E C 2.005 178.585 176.600 -0.033 0.000 1.004 293 E CA 1.855 58.223 56.400 -0.053 0.000 0.805 293 E CB -0.743 28.931 29.700 -0.043 0.000 0.744 293 E HN 0.590 nan 8.360 nan 0.000 0.451 294 K N 0.722 121.122 120.400 0.001 0.000 2.097 294 K HA 0.007 4.326 4.320 -0.002 0.000 0.205 294 K C 2.326 178.934 176.600 0.013 0.000 1.050 294 K CA 1.121 57.411 56.287 0.005 0.000 0.938 294 K CB -0.191 32.319 32.500 0.017 0.000 0.718 294 K HN 0.221 nan 8.250 nan 0.000 0.442 295 A N 1.600 124.445 122.820 0.041 0.000 1.902 295 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 295 A C 2.084 179.672 177.584 0.007 0.000 1.181 295 A CA 1.195 53.264 52.037 0.053 0.000 0.623 295 A CB -0.541 18.541 19.000 0.136 0.000 0.818 295 A HN 0.168 nan 8.150 nan 0.000 0.443 296 I N -1.093 119.457 120.570 -0.034 0.000 2.286 296 I HA -0.176 3.993 4.170 -0.002 0.000 0.248 296 I C 2.311 178.397 176.117 -0.051 0.000 1.115 296 I CA 1.824 63.086 61.300 -0.063 0.000 1.392 296 I CB -0.160 37.765 38.000 -0.124 0.000 1.065 296 I HN 0.347 nan 8.210 nan 0.000 0.418 297 T N 0.178 114.704 114.554 -0.047 0.000 3.145 297 T HA 0.025 4.374 4.350 -0.002 0.000 0.255 297 T C 1.638 176.327 174.700 -0.018 0.000 1.039 297 T CA -0.103 61.974 62.100 -0.039 0.000 0.928 297 T CB -0.134 68.704 68.868 -0.050 0.000 1.029 297 T HN 0.241 nan 8.240 nan 0.000 0.554 298 K N 0.875 121.271 120.400 -0.007 0.000 2.113 298 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 298 K C 0.482 177.083 176.600 0.001 0.000 1.047 298 K CA 2.045 58.334 56.287 0.002 0.000 0.928 298 K CB 0.098 32.605 32.500 0.013 0.000 0.716 298 K HN 0.324 nan 8.250 nan 0.000 0.446 299 D N -0.570 119.832 120.400 0.003 0.000 2.527 299 D HA 0.121 4.760 4.640 -0.002 0.000 0.224 299 D C -0.593 175.709 176.300 0.003 0.000 1.217 299 D CA 0.087 54.089 54.000 0.004 0.000 0.819 299 D CB 1.483 42.288 40.800 0.008 0.000 1.061 299 D HN 0.064 nan 8.370 nan 0.000 0.515 300 T N 0.094 114.648 114.554 -0.000 0.000 2.957 300 T HA 0.372 4.721 4.350 -0.002 0.000 0.336 300 T C -0.512 174.179 174.700 -0.014 0.000 1.462 300 T CA -0.736 61.364 62.100 0.000 0.000 1.073 300 T CB 2.811 71.691 68.868 0.020 0.000 1.319 300 T HN -0.132 nan 8.240 nan 0.000 0.485 301 R N 1.070 121.558 120.500 -0.021 0.000 2.593 301 R HA 0.452 4.791 4.340 -0.002 0.000 0.258 301 R C 0.483 176.755 176.300 -0.046 0.000 1.410 301 R CA -0.282 55.794 56.100 -0.040 0.000 1.537 301 R CB -0.104 30.171 30.300 -0.040 0.000 1.362 301 R HN 0.854 nan 8.270 nan 0.000 0.734 302 G N -0.173 108.607 108.800 -0.034 0.000 2.531 302 G HA2 0.031 3.990 3.960 -0.002 0.000 0.253 302 G HA3 0.031 3.990 3.960 -0.002 0.000 0.253 302 G C 0.332 175.176 174.900 -0.093 0.000 1.439 302 G CA -0.225 44.844 45.100 -0.053 0.000 1.056 302 G HN 0.239 nan 8.290 nan 0.000 0.555 303 D N -1.004 119.296 120.400 -0.168 0.000 2.087 303 D HA -0.176 4.463 4.640 -0.002 0.000 0.192 303 D C 1.929 178.190 176.300 -0.065 0.000 0.993 303 D CA 1.658 55.431 54.000 -0.378 0.000 0.828 303 D CB -0.385 39.879 40.800 -0.894 0.000 0.968 303 D HN 0.314 nan 8.370 nan 0.000 0.448 304 Y N 2.223 122.568 120.300 0.076 0.000 2.081 304 Y HA -0.261 4.287 4.550 -0.002 0.000 0.280 304 Y C 2.176 178.130 175.900 0.092 0.000 1.163 304 Y CA 2.009 60.259 58.100 0.250 0.000 1.135 304 Y CB -0.461 38.093 38.460 0.157 0.000 0.970 304 Y HN -0.130 nan 8.280 nan 0.000 0.498 305 E N 0.525 120.581 120.200 -0.240 0.000 2.097 305 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 305 E C 2.063 178.504 176.600 -0.266 0.000 1.000 305 E CA 2.024 58.222 56.400 -0.337 0.000 0.804 305 E CB -0.267 29.361 29.700 -0.121 0.000 0.740 305 E HN 0.494 nan 8.360 nan 0.000 0.454 306 K N -0.486 119.819 120.400 -0.159 0.000 2.283 306 K HA -0.052 4.267 4.320 -0.002 0.000 0.202 306 K C 1.905 178.428 176.600 -0.128 0.000 1.048 306 K CA 0.998 57.211 56.287 -0.123 0.000 0.948 306 K CB -0.049 32.393 32.500 -0.096 0.000 0.742 306 K HN 0.094 nan 8.250 nan 0.000 0.458 307 M N 0.638 120.162 119.600 -0.126 0.000 2.236 307 M HA -0.009 4.469 4.480 -0.002 0.000 0.266 307 M C 1.463 177.587 176.300 -0.294 0.000 1.070 307 M CA 1.417 56.635 55.300 -0.136 0.000 1.137 307 M CB 0.056 32.670 32.600 0.024 0.000 1.378 307 M HN 0.027 nan 8.290 nan 0.000 0.426 308 L N -0.547 120.444 121.223 -0.386 0.000 1.988 308 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 308 L C 2.479 179.187 176.870 -0.269 0.000 1.071 308 L CA 1.532 56.150 54.840 -0.370 0.000 0.744 308 L CB -1.346 40.450 42.059 -0.439 0.000 0.893 308 L HN 0.366 nan 8.230 nan 0.000 0.433 309 V N -2.034 117.748 119.914 -0.219 0.000 2.469 309 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 309 V C 2.527 178.542 176.094 -0.131 0.000 1.064 309 V CA 1.655 63.865 62.300 -0.151 0.000 1.066 309 V CB -1.252 30.503 31.823 -0.113 0.000 0.667 309 V HN 0.344 nan 8.190 nan 0.000 0.461 310 A N 0.534 123.265 122.820 -0.149 0.000 1.930 310 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 310 A C 2.232 179.720 177.584 -0.160 0.000 1.175 310 A CA 1.962 53.930 52.037 -0.116 0.000 0.627 310 A CB -0.591 18.320 19.000 -0.148 0.000 0.815 310 A HN 0.593 nan 8.150 nan 0.000 0.443 311 L N -0.757 120.299 121.223 -0.277 0.000 2.156 311 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 311 L C 2.040 178.788 176.870 -0.203 0.000 1.095 311 L CA 0.558 55.184 54.840 -0.358 0.000 0.770 311 L CB -0.327 41.398 42.059 -0.556 0.000 0.914 311 L HN 0.339 nan 8.230 nan 0.000 0.439 312 L N -0.266 120.859 121.223 -0.163 0.000 2.552 312 L HA 0.073 4.412 4.340 -0.002 0.000 0.227 312 L C 1.364 178.198 176.870 -0.061 0.000 1.146 312 L CA 0.597 55.373 54.840 -0.107 0.000 0.858 312 L CB -0.564 41.430 42.059 -0.108 0.000 0.969 312 L HN 0.478 nan 8.230 nan 0.000 0.451 313 G N 0.427 109.197 108.800 -0.051 0.000 2.149 313 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.235 313 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.235 313 G C 0.075 174.966 174.900 -0.015 0.000 1.018 313 G CA -0.225 44.866 45.100 -0.014 0.000 0.728 313 G HN 0.380 nan 8.290 nan 0.000 0.508 314 E N 0.493 120.676 120.200 -0.028 0.000 3.935 314 E HA 0.150 4.499 4.350 -0.002 0.000 0.226 314 E C 0.626 177.209 176.600 -0.028 0.000 1.220 314 E CA -0.531 55.854 56.400 -0.025 0.000 1.226 314 E CB 0.296 29.978 29.700 -0.031 0.000 1.237 314 E HN 0.345 nan 8.360 nan 0.000 0.417 315 D N 1.185 121.580 120.400 -0.008 0.000 2.177 315 D HA -0.188 4.451 4.640 -0.002 0.000 0.189 315 D C 0.357 176.645 176.300 -0.019 0.000 1.002 315 D CA 1.440 55.438 54.000 -0.003 0.000 0.845 315 D CB 0.281 41.103 40.800 0.037 0.000 0.960 315 D HN 0.302 nan 8.370 nan 0.000 0.447 316 D N 0.994 121.386 120.400 -0.014 0.000 2.504 316 D HA 0.243 4.882 4.640 -0.002 0.000 0.243 316 D C 0.394 176.682 176.300 -0.022 0.000 1.203 316 D CA 0.003 53.992 54.000 -0.017 0.000 0.847 316 D CB -0.023 40.770 40.800 -0.012 0.000 0.973 316 D HN 0.088 nan 8.370 nan 0.000 0.490 317 A N 0.000 122.803 122.820 -0.029 0.000 2.254 317 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 317 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 317 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486