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 1g0u_1_P DATA FIRST_RESID 13 DATA SEQUENCE TIFSPEGRLY QVEYALESIS HAGTAIGIMA SDGIVLAAER KVTSTLLEQD DATA SEQUENCE STEKLYKLND KIAVAVAGLT ADAEILINTA RIHAQNYLKT YNEDIPVEIL DATA SEQUENCE VRRLSDIKQG YTQHGGLRPF GVSFIYAGYD DYGYQLYTSN PSGNYTGWKA DATA SEQUENCE ISVGANTSAA QTLLQMDYKD DMKVDDAIEL ALKTLSKTXT DALTYDRLEF DATA SEQUENCE ATIGAGVYQK IFKPQEIKDI LVKTGIT 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.596 174.700 -0.173 0.000 1.109 13 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 13 T CB 0.000 68.810 68.868 -0.096 0.000 0.612 14 I N -2.556 117.944 120.570 -0.116 0.000 2.863 14 I HA 0.957 5.127 4.170 -0.000 0.000 0.311 14 I C -0.876 175.138 176.117 -0.171 0.000 1.026 14 I CA -1.525 59.694 61.300 -0.136 0.000 1.077 14 I CB 1.266 39.288 38.000 0.036 0.000 1.262 14 I HN -0.111 nan 8.210 nan 0.000 0.461 15 F N 1.910 121.799 119.950 -0.102 0.000 2.385 15 F HA 0.435 4.962 4.527 -0.000 0.000 0.336 15 F C 0.990 176.624 175.800 -0.276 0.000 1.100 15 F CA -0.684 57.197 58.000 -0.199 0.000 1.116 15 F CB 1.672 40.607 39.000 -0.109 0.000 1.166 15 F HN 0.655 nan 8.300 nan 0.000 0.511 16 S N 2.762 118.318 115.700 -0.241 0.000 2.652 16 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 16 S C -2.072 172.499 174.600 -0.048 0.000 1.243 16 S CA -1.166 56.870 58.200 -0.273 0.000 0.999 16 S CB 1.492 64.425 63.200 -0.445 0.000 0.973 16 S HN 0.365 nan 8.310 nan 0.000 0.544 17 P HA 0.005 nan 4.420 nan 0.000 0.222 17 P C 0.618 177.899 177.300 -0.033 0.000 1.147 17 P CA 0.954 64.064 63.100 0.016 0.000 0.790 17 P CB 0.034 31.766 31.700 0.053 0.000 0.780 18 E N -1.453 118.723 120.200 -0.040 0.000 2.299 18 E HA 0.220 4.570 4.350 -0.000 0.000 0.193 18 E C 1.155 177.685 176.600 -0.116 0.000 0.998 18 E CA 0.748 57.114 56.400 -0.056 0.000 0.851 18 E CB -0.490 29.197 29.700 -0.022 0.000 0.795 18 E HN 0.120 nan 8.360 nan 0.000 0.492 19 G N 0.891 109.584 108.800 -0.177 0.000 2.392 19 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 19 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 19 G C -0.334 174.455 174.900 -0.185 0.000 1.097 19 G CA -0.291 44.632 45.100 -0.296 0.000 0.840 19 G HN 0.071 nan 8.290 nan 0.000 0.492 20 R N -1.156 119.268 120.500 -0.127 0.000 2.808 20 R HA 0.667 5.007 4.340 -0.000 0.000 0.272 20 R C -0.219 175.998 176.300 -0.138 0.000 0.995 20 R CA -1.066 54.983 56.100 -0.086 0.000 0.917 20 R CB 1.503 31.743 30.300 -0.100 0.000 1.217 20 R HN 0.145 nan 8.270 nan 0.000 0.471 21 L N 3.488 124.652 121.223 -0.099 0.000 2.270 21 L HA 0.278 4.618 4.340 -0.000 0.000 0.286 21 L C 0.502 177.221 176.870 -0.252 0.000 1.059 21 L CA -0.486 54.253 54.840 -0.169 0.000 0.839 21 L CB 0.119 42.133 42.059 -0.075 0.000 1.221 21 L HN 0.651 nan 8.230 nan 0.000 0.431 22 Y N 1.015 121.179 120.300 -0.227 0.000 1.911 22 Y HA -0.365 4.185 4.550 -0.000 0.000 0.244 22 Y C 2.475 177.904 175.900 -0.785 0.000 1.139 22 Y CA 1.608 59.339 58.100 -0.615 0.000 1.070 22 Y CB -0.462 37.648 38.460 -0.583 0.000 0.919 22 Y HN 0.564 nan 8.280 nan 0.000 0.497 23 Q N -0.154 119.479 119.800 -0.277 0.000 2.217 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 23 Q C 2.432 178.390 176.000 -0.069 0.000 0.988 23 Q CA 1.751 57.460 55.803 -0.157 0.000 0.878 23 Q CB -0.843 27.872 28.738 -0.039 0.000 0.909 23 Q HN 0.452 nan 8.270 nan 0.000 0.424 24 V N 1.100 120.972 119.914 -0.070 0.000 2.283 24 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 24 V C 2.273 178.382 176.094 0.025 0.000 1.039 24 V CA 1.571 63.868 62.300 -0.004 0.000 1.016 24 V CB -0.403 31.419 31.823 -0.002 0.000 0.650 24 V HN 0.256 nan 8.190 nan 0.000 0.449 25 E N -0.138 120.063 120.200 0.001 0.000 2.058 25 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 25 E C 2.230 178.975 176.600 0.240 0.000 0.997 25 E CA 1.640 58.100 56.400 0.100 0.000 0.801 25 E CB -0.512 29.260 29.700 0.121 0.000 0.746 25 E HN 0.660 nan 8.360 nan 0.000 0.450 26 Y N 0.585 120.928 120.300 0.072 0.000 2.224 26 Y HA -0.064 4.486 4.550 -0.000 0.000 0.289 26 Y C 2.462 178.383 175.900 0.035 0.000 1.146 26 Y CA 0.337 58.472 58.100 0.057 0.000 1.182 26 Y CB -1.467 37.035 38.460 0.070 0.000 0.983 26 Y HN 0.005 nan 8.280 nan 0.000 0.524 27 A N 0.549 123.476 122.820 0.179 0.000 1.883 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 27 A C 2.428 180.047 177.584 0.058 0.000 1.186 27 A CA 1.677 53.774 52.037 0.100 0.000 0.624 27 A CB -1.227 17.817 19.000 0.072 0.000 0.822 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 L N -0.913 120.341 121.223 0.052 0.000 2.081 28 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 28 L C 2.651 179.498 176.870 -0.039 0.000 1.080 28 L CA 1.865 56.711 54.840 0.009 0.000 0.754 28 L CB -0.471 41.602 42.059 0.023 0.000 0.893 28 L HN 0.545 nan 8.230 nan 0.000 0.433 29 E N -0.212 119.978 120.200 -0.016 0.000 2.031 29 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 29 E C 2.334 178.795 176.600 -0.232 0.000 0.994 29 E CA 1.648 57.977 56.400 -0.118 0.000 0.800 29 E CB -0.235 29.459 29.700 -0.011 0.000 0.752 29 E HN 0.215 nan 8.360 nan 0.000 0.447 30 S N -0.595 115.088 115.700 -0.028 0.000 2.380 30 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 30 S C 1.941 176.529 174.600 -0.021 0.000 1.043 30 S CA 1.620 59.858 58.200 0.063 0.000 1.038 30 S CB -0.476 62.769 63.200 0.075 0.000 0.872 30 S HN 0.378 nan 8.310 nan 0.000 0.456 31 I N 1.627 122.156 120.570 -0.067 0.000 2.179 31 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 31 I C 2.646 178.688 176.117 -0.124 0.000 1.088 31 I CA 1.470 62.722 61.300 -0.081 0.000 1.357 31 I CB -0.620 37.334 38.000 -0.077 0.000 1.051 31 I HN 0.462 nan 8.210 nan 0.000 0.409 32 S N -0.020 115.550 115.700 -0.216 0.000 2.440 32 S HA -0.214 4.256 4.470 -0.000 0.000 0.238 32 S C 1.667 176.148 174.600 -0.199 0.000 1.010 32 S CA 1.095 59.156 58.200 -0.232 0.000 0.972 32 S CB -0.656 62.370 63.200 -0.290 0.000 0.774 32 S HN 0.490 nan 8.310 nan 0.000 0.501 33 H N 1.358 120.413 119.070 -0.025 0.000 2.539 33 H HA 0.567 5.123 4.556 -0.000 0.000 0.267 33 H C 0.981 176.291 175.328 -0.030 0.000 0.982 33 H CA 0.311 56.344 56.048 -0.025 0.000 1.146 33 H CB -0.525 29.225 29.762 -0.020 0.000 1.382 33 H HN 0.595 nan 8.280 nan 0.000 0.577 34 A N 0.760 123.607 122.820 0.045 0.000 2.293 34 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 34 A C 1.115 178.689 177.584 -0.015 0.000 1.119 34 A CA -0.004 52.039 52.037 0.009 0.000 0.823 34 A CB 0.277 19.265 19.000 -0.020 0.000 1.097 34 A HN 0.318 nan 8.150 nan 0.000 0.491 35 G N 0.375 109.163 108.800 -0.021 0.000 2.818 35 G HA2 0.365 4.325 3.960 -0.000 0.000 0.235 35 G HA3 0.365 4.325 3.960 -0.000 0.000 0.235 35 G C 0.146 175.015 174.900 -0.052 0.000 1.244 35 G CA 0.417 45.497 45.100 -0.034 0.000 0.853 35 G HN 0.816 nan 8.290 nan 0.000 0.596 36 T N 0.371 114.890 114.554 -0.058 0.000 2.845 36 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 36 T C 0.329 174.972 174.700 -0.095 0.000 0.980 36 T CA 0.263 62.317 62.100 -0.077 0.000 1.071 36 T CB 1.636 70.461 68.868 -0.072 0.000 0.941 36 T HN 0.946 nan 8.240 nan 0.000 0.487 37 A N 3.243 125.996 122.820 -0.112 0.000 2.365 37 A HA 0.881 5.201 4.320 -0.000 0.000 0.318 37 A C -0.806 176.689 177.584 -0.148 0.000 1.091 37 A CA -0.823 51.136 52.037 -0.131 0.000 0.763 37 A CB 0.906 19.835 19.000 -0.118 0.000 1.248 37 A HN 0.844 nan 8.150 nan 0.000 0.442 38 I N 0.869 121.335 120.570 -0.174 0.000 2.686 38 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 38 I C 0.260 176.268 176.117 -0.183 0.000 1.114 38 I CA -0.706 60.488 61.300 -0.177 0.000 1.038 38 I CB 2.781 40.678 38.000 -0.170 0.000 1.238 38 I HN 0.766 nan 8.210 nan 0.000 0.420 39 G N 6.162 114.870 108.800 -0.154 0.000 2.683 39 G HA2 0.759 4.719 3.960 -0.000 0.000 0.299 39 G HA3 0.759 4.719 3.960 -0.000 0.000 0.299 39 G C -1.158 173.677 174.900 -0.109 0.000 1.432 39 G CA -0.285 44.746 45.100 -0.115 0.000 0.978 39 G HN 0.436 nan 8.290 nan 0.000 0.513 40 I N 3.112 123.629 120.570 -0.089 0.000 2.418 40 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 40 I C -0.030 176.068 176.117 -0.032 0.000 1.008 40 I CA -0.718 60.535 61.300 -0.078 0.000 1.104 40 I CB 2.244 40.229 38.000 -0.024 0.000 1.264 40 I HN 0.235 nan 8.210 nan 0.000 0.438 41 M N 6.643 126.216 119.600 -0.044 0.000 2.094 41 M HA 0.475 4.955 4.480 -0.000 0.000 0.348 41 M C -0.088 176.258 176.300 0.077 0.000 1.267 41 M CA -0.120 55.181 55.300 0.001 0.000 1.125 41 M CB 0.814 33.418 32.600 0.007 0.000 1.527 41 M HN 0.762 nan 8.290 nan 0.000 0.447 42 A N 3.583 126.407 122.820 0.007 0.000 2.275 42 A HA 0.463 4.783 4.320 -0.000 0.000 0.282 42 A C 1.050 178.608 177.584 -0.044 0.000 1.275 42 A CA 0.247 52.297 52.037 0.021 0.000 0.842 42 A CB 0.075 19.055 19.000 -0.033 0.000 1.280 42 A HN 0.886 nan 8.150 nan 0.000 0.508 43 S N -0.884 114.799 115.700 -0.027 0.000 2.501 43 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 43 S C 0.295 174.890 174.600 -0.009 0.000 0.997 43 S CA 0.955 59.161 58.200 0.010 0.000 0.919 43 S CB -0.088 63.130 63.200 0.030 0.000 0.778 43 S HN 0.755 nan 8.310 nan 0.000 0.523 44 D N -0.456 119.870 120.400 -0.123 0.000 2.673 44 D HA 0.450 5.090 4.640 -0.000 0.000 0.278 44 D C 0.513 176.629 176.300 -0.306 0.000 1.393 44 D CA 0.023 53.973 54.000 -0.083 0.000 0.805 44 D CB 0.370 41.183 40.800 0.021 0.000 1.110 44 D HN 0.511 nan 8.370 nan 0.000 0.476 45 G N -0.112 108.180 108.800 -0.847 0.000 2.320 45 G HA2 0.380 4.340 3.960 -0.000 0.000 0.297 45 G HA3 0.380 4.340 3.960 -0.000 0.000 0.297 45 G C -2.015 172.585 174.900 -0.499 0.000 1.344 45 G CA -0.956 43.730 45.100 -0.690 0.000 0.851 45 G HN 0.105 nan 8.290 nan 0.000 0.567 46 I N -0.357 120.108 120.570 -0.175 0.000 2.769 46 I HA 0.584 4.754 4.170 -0.000 0.000 0.298 46 I C -0.407 175.718 176.117 0.013 0.000 1.128 46 I CA -1.216 60.054 61.300 -0.049 0.000 1.031 46 I CB 2.435 40.467 38.000 0.053 0.000 1.235 46 I HN 0.366 nan 8.210 nan 0.000 0.423 47 V N 5.996 125.908 119.914 -0.002 0.000 2.715 47 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 47 V C -0.436 175.582 176.094 -0.126 0.000 1.054 47 V CA -0.612 61.672 62.300 -0.026 0.000 0.928 47 V CB 2.319 34.143 31.823 0.002 0.000 1.007 47 V HN 0.442 nan 8.190 nan 0.000 0.437 48 L N 3.062 124.135 121.223 -0.250 0.000 2.436 48 L HA 0.913 5.253 4.340 -0.000 0.000 0.268 48 L C -0.393 176.109 176.870 -0.614 0.000 0.974 48 L CA -0.487 54.175 54.840 -0.296 0.000 0.826 48 L CB 2.132 44.098 42.059 -0.155 0.000 1.291 48 L HN 0.793 nan 8.230 nan 0.000 0.406 49 A N 2.585 125.055 122.820 -0.583 0.000 2.515 49 A HA 0.999 5.319 4.320 -0.000 0.000 0.298 49 A C -1.352 176.025 177.584 -0.345 0.000 1.059 49 A CA -0.336 51.263 52.037 -0.729 0.000 0.698 49 A CB 2.107 20.568 19.000 -0.898 0.000 1.289 49 A HN 0.807 nan 8.150 nan 0.000 0.404 50 A N 0.911 123.586 122.820 -0.243 0.000 2.517 50 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 50 A C -0.844 176.687 177.584 -0.088 0.000 1.050 50 A CA -0.349 51.601 52.037 -0.144 0.000 0.694 50 A CB 1.156 20.078 19.000 -0.130 0.000 1.277 50 A HN 0.892 nan 8.150 nan 0.000 0.400 51 E N 2.228 122.386 120.200 -0.070 0.000 2.200 51 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 51 E C -0.403 176.170 176.600 -0.046 0.000 1.015 51 E CA -0.548 55.825 56.400 -0.046 0.000 0.819 51 E CB 0.635 30.310 29.700 -0.040 0.000 1.081 51 E HN 0.601 nan 8.360 nan 0.000 0.397 52 R N 3.417 123.892 120.500 -0.042 0.000 2.490 52 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 52 R C 0.232 176.512 176.300 -0.033 0.000 1.077 52 R CA -0.177 55.899 56.100 -0.040 0.000 1.065 52 R CB 0.904 31.178 30.300 -0.043 0.000 1.003 52 R HN 0.381 nan 8.270 nan 0.000 0.470 53 K N 2.189 122.573 120.400 -0.026 0.000 2.174 53 K HA 0.135 4.455 4.320 -0.000 0.000 0.275 53 K C -0.568 176.021 176.600 -0.019 0.000 1.015 53 K CA -0.459 55.816 56.287 -0.019 0.000 0.933 53 K CB 0.923 33.417 32.500 -0.011 0.000 1.025 53 K HN 0.343 nan 8.250 nan 0.000 0.463 54 V N 2.342 122.245 119.914 -0.019 0.000 4.034 54 V HA -0.291 3.829 4.120 -0.000 0.000 0.509 54 V C 0.106 176.186 176.094 -0.023 0.000 0.683 54 V CA 1.306 63.595 62.300 -0.019 0.000 1.996 54 V CB -1.817 29.997 31.823 -0.014 0.000 2.378 54 V HN 1.117 nan 8.190 nan 0.000 0.510 55 T N 1.309 115.846 114.554 -0.028 0.000 2.669 55 T HA 0.929 5.279 4.350 -0.000 0.000 0.283 55 T C -0.353 174.328 174.700 -0.031 0.000 1.019 55 T CA -0.102 61.978 62.100 -0.034 0.000 1.039 55 T CB 2.434 71.272 68.868 -0.050 0.000 1.374 55 T HN 1.812 nan 8.240 nan 0.000 0.523 56 S N -1.953 113.726 115.700 -0.036 0.000 2.636 56 S HA 0.434 4.904 4.470 -0.000 0.000 0.266 56 S C 0.666 175.246 174.600 -0.034 0.000 1.147 56 S CA 0.066 58.249 58.200 -0.029 0.000 0.815 56 S CB 0.843 64.031 63.200 -0.019 0.000 1.119 56 S HN 0.861 nan 8.310 nan 0.000 0.470 57 T N 2.067 116.607 114.554 -0.024 0.000 2.951 57 T HA 0.025 4.375 4.350 -0.000 0.000 0.268 57 T C 1.433 176.124 174.700 -0.014 0.000 1.073 57 T CA 0.991 63.080 62.100 -0.020 0.000 1.134 57 T CB -0.227 68.636 68.868 -0.008 0.000 0.884 57 T HN 0.329 nan 8.240 nan 0.000 0.479 58 L N 0.116 121.333 121.223 -0.011 0.000 2.446 58 L HA 0.402 4.742 4.340 -0.000 0.000 0.219 58 L C 0.557 177.423 176.870 -0.006 0.000 1.116 58 L CA 0.246 55.083 54.840 -0.005 0.000 0.844 58 L CB -0.839 41.219 42.059 -0.002 0.000 0.970 58 L HN 0.244 nan 8.230 nan 0.000 0.457 59 L N 0.662 121.877 121.223 -0.014 0.000 2.455 59 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 59 L C 0.444 177.307 176.870 -0.013 0.000 1.174 59 L CA 0.181 55.013 54.840 -0.014 0.000 0.869 59 L CB 0.359 42.404 42.059 -0.023 0.000 1.130 59 L HN 0.083 nan 8.230 nan 0.000 0.474 60 E N 3.357 123.555 120.200 -0.002 0.000 2.003 60 E HA 0.032 4.382 4.350 -0.000 0.000 0.279 60 E C 0.389 176.990 176.600 0.001 0.000 1.132 60 E CA 0.385 56.788 56.400 0.005 0.000 0.888 60 E CB 0.687 30.395 29.700 0.014 0.000 1.056 60 E HN 0.620 nan 8.360 nan 0.000 0.399 61 Q N 3.169 122.965 119.800 -0.006 0.000 2.331 61 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 61 Q C -0.062 175.951 176.000 0.021 0.000 0.944 61 Q CA 0.585 56.383 55.803 -0.010 0.000 0.892 61 Q CB 0.382 29.090 28.738 -0.050 0.000 0.983 61 Q HN 0.587 nan 8.270 nan 0.000 0.482 62 D N 0.906 121.327 120.400 0.036 0.000 2.429 62 D HA -0.040 4.600 4.640 -0.000 0.000 0.237 62 D C 0.001 176.326 176.300 0.042 0.000 1.045 62 D CA 0.607 54.637 54.000 0.051 0.000 0.974 62 D CB -0.237 40.593 40.800 0.050 0.000 0.871 62 D HN 0.058 nan 8.370 nan 0.000 0.525 63 S N -2.011 113.703 115.700 0.023 0.000 3.106 63 S HA -0.094 4.376 4.470 -0.000 0.000 0.834 63 S C -0.898 173.700 174.600 -0.004 0.000 0.974 63 S CA -0.239 57.968 58.200 0.013 0.000 1.309 63 S CB -0.639 62.562 63.200 0.001 0.000 0.923 63 S HN 0.114 nan 8.310 nan 0.000 0.250 64 T N 2.906 117.449 114.554 -0.017 0.000 3.422 64 T HA 0.440 4.790 4.350 -0.000 0.000 0.327 64 T C 0.299 174.925 174.700 -0.123 0.000 0.840 64 T CA 0.004 62.045 62.100 -0.098 0.000 1.126 64 T CB 0.849 69.700 68.868 -0.028 0.000 1.008 64 T HN 0.732 nan 8.240 nan 0.000 0.485 65 E N 0.937 121.034 120.200 -0.171 0.000 2.572 65 E HA 0.315 4.665 4.350 -0.000 0.000 0.220 65 E C 0.990 177.518 176.600 -0.119 0.000 0.945 65 E CA -0.411 55.950 56.400 -0.066 0.000 1.070 65 E CB 0.472 30.174 29.700 0.004 0.000 1.090 65 E HN 0.313 nan 8.360 nan 0.000 0.506 66 K N -0.196 120.028 120.400 -0.293 0.000 2.574 66 K HA 0.240 4.560 4.320 -0.000 0.000 0.215 66 K C -0.613 175.828 176.600 -0.265 0.000 1.485 66 K CA -0.283 55.892 56.287 -0.187 0.000 1.006 66 K CB 1.145 33.583 32.500 -0.104 0.000 1.254 66 K HN -0.046 nan 8.250 nan 0.000 0.580 67 L N 1.890 122.851 121.223 -0.436 0.000 2.298 67 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 67 L C -1.304 175.317 176.870 -0.416 0.000 1.013 67 L CA -0.539 54.128 54.840 -0.287 0.000 0.824 67 L CB 0.466 42.435 42.059 -0.150 0.000 1.221 67 L HN -0.009 nan 8.230 nan 0.000 0.418 68 Y N 2.090 122.417 120.300 0.045 0.000 2.462 68 Y HA 0.461 5.011 4.550 -0.000 0.000 0.346 68 Y C 0.221 176.147 175.900 0.042 0.000 0.976 68 Y CA -0.926 57.202 58.100 0.046 0.000 1.044 68 Y CB 1.906 40.396 38.460 0.050 0.000 1.230 68 Y HN 0.354 nan 8.280 nan 0.000 0.455 69 K N 2.779 123.311 120.400 0.220 0.000 2.258 69 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 69 K C 0.128 176.801 176.600 0.120 0.000 1.051 69 K CA -0.052 56.321 56.287 0.143 0.000 0.923 69 K CB 0.507 33.080 32.500 0.121 0.000 1.046 69 K HN 0.813 nan 8.250 nan 0.000 0.474 70 L N 2.664 123.941 121.223 0.090 0.000 2.316 70 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 70 L C 0.896 177.791 176.870 0.042 0.000 1.070 70 L CA 0.300 55.170 54.840 0.050 0.000 0.820 70 L CB 0.078 42.157 42.059 0.034 0.000 0.992 70 L HN 0.755 nan 8.230 nan 0.000 0.466 71 N N -1.473 117.259 118.700 0.055 0.000 2.823 71 N HA 0.002 4.742 4.740 -0.000 0.000 0.251 71 N C -0.730 174.822 175.510 0.071 0.000 1.392 71 N CA -0.467 52.612 53.050 0.049 0.000 0.864 71 N CB 1.666 40.170 38.487 0.027 0.000 1.481 71 N HN -0.186 nan 8.380 nan 0.000 0.508 72 D N 0.827 121.271 120.400 0.073 0.000 2.311 72 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 72 D C 0.413 176.778 176.300 0.109 0.000 0.972 72 D CA 1.367 55.422 54.000 0.092 0.000 0.887 72 D CB 0.274 41.124 40.800 0.084 0.000 0.915 72 D HN 0.470 nan 8.370 nan 0.000 0.497 73 K N -0.459 120.003 120.400 0.104 0.000 2.374 73 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 73 K C 0.260 176.943 176.600 0.139 0.000 1.040 73 K CA 0.031 56.399 56.287 0.135 0.000 1.085 73 K CB 1.720 34.306 32.500 0.142 0.000 0.873 73 K HN 0.029 nan 8.250 nan 0.000 0.539 74 I N 0.792 121.430 120.570 0.113 0.000 2.607 74 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 74 I C -1.216 174.976 176.117 0.125 0.000 1.129 74 I CA -0.960 60.414 61.300 0.123 0.000 1.042 74 I CB 2.209 40.255 38.000 0.077 0.000 1.242 74 I HN -0.123 nan 8.210 nan 0.000 0.421 75 A N 5.339 128.247 122.820 0.147 0.000 2.454 75 A HA 0.953 5.273 4.320 -0.000 0.000 0.302 75 A C -1.038 176.624 177.584 0.130 0.000 1.079 75 A CA -0.642 51.472 52.037 0.129 0.000 0.731 75 A CB 2.124 21.190 19.000 0.110 0.000 1.299 75 A HN 0.662 nan 8.150 nan 0.000 0.413 76 V N -1.927 118.049 119.914 0.103 0.000 3.007 76 V HA 0.961 5.081 4.120 -0.000 0.000 0.311 76 V C -0.103 176.046 176.094 0.092 0.000 1.120 76 V CA -0.412 61.912 62.300 0.040 0.000 0.980 76 V CB 1.278 33.020 31.823 -0.134 0.000 1.033 76 V HN 1.980 nan 8.190 nan 0.000 0.429 77 A N 2.967 125.821 122.820 0.055 0.000 2.317 77 A HA 0.897 5.216 4.320 -0.000 0.000 0.327 77 A C -0.474 177.168 177.584 0.097 0.000 1.178 77 A CA -0.694 51.365 52.037 0.038 0.000 0.817 77 A CB 1.503 20.475 19.000 -0.046 0.000 1.189 77 A HN 1.463 nan 8.150 nan 0.000 0.489 78 V N 0.798 120.758 119.914 0.078 0.000 2.483 78 V HA 0.768 4.888 4.120 -0.000 0.000 0.295 78 V C 0.337 176.377 176.094 -0.090 0.000 1.035 78 V CA -0.230 62.069 62.300 -0.001 0.000 0.896 78 V CB 1.390 33.289 31.823 0.127 0.000 0.986 78 V HN 1.274 nan 8.190 nan 0.000 0.447 79 A N 2.948 125.658 122.820 -0.183 0.000 2.457 79 A HA 0.958 5.278 4.320 -0.000 0.000 0.283 79 A C 0.167 177.656 177.584 -0.158 0.000 1.166 79 A CA 0.253 52.207 52.037 -0.139 0.000 0.740 79 A CB 1.086 20.006 19.000 -0.133 0.000 1.181 79 A HN 1.824 nan 8.150 nan 0.000 0.446 80 G N 0.729 109.470 108.800 -0.098 0.000 2.288 80 G HA2 0.320 4.280 3.960 -0.000 0.000 0.227 80 G HA3 0.320 4.280 3.960 -0.000 0.000 0.227 80 G C -1.447 173.432 174.900 -0.035 0.000 1.339 80 G CA -0.945 44.110 45.100 -0.075 0.000 1.057 80 G HN 0.774 nan 8.290 nan 0.000 0.470 81 L N 2.370 123.582 121.223 -0.020 0.000 2.433 81 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 81 L C 2.206 179.085 176.870 0.016 0.000 1.128 81 L CA 0.850 55.697 54.840 0.011 0.000 0.875 81 L CB -0.017 42.059 42.059 0.029 0.000 1.171 81 L HN 0.794 nan 8.230 nan 0.000 0.463 82 T N 2.694 117.269 114.554 0.035 0.000 2.665 82 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 82 T C 1.883 176.614 174.700 0.052 0.000 1.035 82 T CA 1.773 63.913 62.100 0.067 0.000 1.151 82 T CB 0.143 69.063 68.868 0.087 0.000 0.862 82 T HN 0.745 nan 8.240 nan 0.000 0.438 83 A N 1.957 124.805 122.820 0.047 0.000 1.877 83 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 83 A C 2.114 179.736 177.584 0.064 0.000 1.186 83 A CA 2.025 54.090 52.037 0.047 0.000 0.620 83 A CB -0.907 18.122 19.000 0.047 0.000 0.822 83 A HN 0.387 nan 8.150 nan 0.000 0.443 84 D N -0.111 120.345 120.400 0.093 0.000 2.149 84 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 84 D C 2.192 178.547 176.300 0.091 0.000 0.990 84 D CA 1.493 55.609 54.000 0.194 0.000 0.839 84 D CB -0.290 40.654 40.800 0.240 0.000 0.948 84 D HN 0.446 nan 8.370 nan 0.000 0.460 85 A N 1.007 123.841 122.820 0.023 0.000 1.835 85 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 85 A C 2.019 179.602 177.584 -0.001 0.000 1.199 85 A CA 1.693 53.744 52.037 0.023 0.000 0.615 85 A CB -0.759 18.252 19.000 0.019 0.000 0.838 85 A HN 0.201 nan 8.150 nan 0.000 0.444 86 E N -0.419 119.731 120.200 -0.084 0.000 2.169 86 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 86 E C 1.929 178.478 176.600 -0.086 0.000 1.016 86 E CA 1.329 57.636 56.400 -0.155 0.000 0.817 86 E CB -0.400 29.223 29.700 -0.128 0.000 0.736 86 E HN 0.564 nan 8.360 nan 0.000 0.462 87 I N 0.929 121.483 120.570 -0.028 0.000 2.142 87 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 87 I C 2.501 178.567 176.117 -0.085 0.000 1.078 87 I CA 1.281 62.575 61.300 -0.011 0.000 1.343 87 I CB -1.054 36.999 38.000 0.088 0.000 1.046 87 I HN 0.178 nan 8.210 nan 0.000 0.405 88 L N 0.078 121.205 121.223 -0.161 0.000 2.131 88 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 88 L C 2.585 179.367 176.870 -0.147 0.000 1.092 88 L CA 1.207 55.921 54.840 -0.211 0.000 0.759 88 L CB -0.347 41.602 42.059 -0.184 0.000 0.903 88 L HN 0.178 nan 8.230 nan 0.000 0.435 89 I N -0.306 120.193 120.570 -0.118 0.000 2.133 89 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 89 I C 2.227 178.277 176.117 -0.112 0.000 1.074 89 I CA 1.392 62.599 61.300 -0.155 0.000 1.342 89 I CB -0.360 37.510 38.000 -0.216 0.000 1.053 89 I HN 0.277 nan 8.210 nan 0.000 0.404 90 N N 0.472 119.117 118.700 -0.092 0.000 2.060 90 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 90 N C 1.888 177.377 175.510 -0.034 0.000 1.028 90 N CA 2.460 55.479 53.050 -0.052 0.000 0.861 90 N CB -0.290 38.177 38.487 -0.034 0.000 1.029 90 N HN 0.472 nan 8.380 nan 0.000 0.428 91 T N -2.284 112.244 114.554 -0.042 0.000 2.881 91 T HA 0.016 4.366 4.350 -0.000 0.000 0.270 91 T C 1.822 176.509 174.700 -0.021 0.000 1.068 91 T CA 1.235 63.320 62.100 -0.025 0.000 1.131 91 T CB -0.452 68.396 68.868 -0.033 0.000 0.871 91 T HN 0.213 nan 8.240 nan 0.000 0.479 92 A N 2.262 125.047 122.820 -0.060 0.000 1.845 92 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 92 A C 2.584 180.163 177.584 -0.009 0.000 1.195 92 A CA 1.592 53.595 52.037 -0.056 0.000 0.616 92 A CB -0.799 18.130 19.000 -0.118 0.000 0.832 92 A HN 0.579 nan 8.150 nan 0.000 0.443 93 R N -0.520 119.969 120.500 -0.018 0.000 2.119 93 R HA -0.151 4.189 4.340 -0.000 0.000 0.246 93 R C 1.998 178.311 176.300 0.021 0.000 1.146 93 R CA 1.787 57.888 56.100 0.001 0.000 0.962 93 R CB -0.601 29.699 30.300 -0.001 0.000 0.863 93 R HN 0.611 nan 8.270 nan 0.000 0.442 94 I N -0.840 119.749 120.570 0.031 0.000 2.163 94 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 94 I C 2.471 178.642 176.117 0.091 0.000 1.081 94 I CA 1.486 62.816 61.300 0.051 0.000 1.353 94 I CB -0.377 37.652 38.000 0.048 0.000 1.054 94 I HN 0.209 nan 8.210 nan 0.000 0.407 95 H N 1.299 120.367 119.070 -0.004 0.000 2.390 95 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 95 H C 2.061 177.411 175.328 0.037 0.000 1.106 95 H CA 1.594 57.650 56.048 0.012 0.000 1.297 95 H CB -0.128 29.617 29.762 -0.029 0.000 1.375 95 H HN 0.339 nan 8.280 nan 0.000 0.509 96 A N 0.572 123.383 122.820 -0.015 0.000 1.841 96 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 96 A C 2.327 179.907 177.584 -0.007 0.000 1.199 96 A CA 1.944 53.942 52.037 -0.064 0.000 0.621 96 A CB -0.591 18.394 19.000 -0.025 0.000 0.835 96 A HN 0.527 nan 8.150 nan 0.000 0.445 97 Q N -0.050 119.762 119.800 0.019 0.000 2.096 97 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 97 Q C 1.885 177.908 176.000 0.039 0.000 0.982 97 Q CA 1.651 57.474 55.803 0.034 0.000 0.850 97 Q CB -0.707 28.048 28.738 0.029 0.000 0.901 97 Q HN 0.682 nan 8.270 nan 0.000 0.422 98 N N 0.356 119.077 118.700 0.035 0.000 2.069 98 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 98 N C 1.621 177.156 175.510 0.041 0.000 1.031 98 N CA 1.166 54.237 53.050 0.035 0.000 0.852 98 N CB -0.690 37.840 38.487 0.071 0.000 1.018 98 N HN 0.349 nan 8.380 nan 0.000 0.423 99 Y N 0.855 121.102 120.300 -0.089 0.000 2.165 99 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 99 Y C 2.232 178.198 175.900 0.109 0.000 1.155 99 Y CA 1.105 59.218 58.100 0.022 0.000 1.164 99 Y CB -0.359 38.002 38.460 -0.164 0.000 0.978 99 Y HN 0.016 nan 8.280 nan 0.000 0.513 100 L N 1.069 122.410 121.223 0.196 0.000 2.017 100 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 100 L C 2.464 179.353 176.870 0.031 0.000 1.073 100 L CA 2.213 57.130 54.840 0.128 0.000 0.745 100 L CB -1.000 41.117 42.059 0.097 0.000 0.894 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 K N -1.465 118.935 120.400 -0.000 0.000 2.002 101 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 101 K C 1.872 178.401 176.600 -0.120 0.000 1.048 101 K CA 2.106 58.367 56.287 -0.044 0.000 0.930 101 K CB -0.308 32.169 32.500 -0.039 0.000 0.714 101 K HN 0.379 nan 8.250 nan 0.000 0.438 102 T N -0.281 114.153 114.554 -0.201 0.000 2.759 102 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 102 T C 1.071 175.411 174.700 -0.600 0.000 1.042 102 T CA 1.625 63.452 62.100 -0.455 0.000 1.140 102 T CB -0.209 68.244 68.868 -0.692 0.000 0.864 102 T HN 0.366 nan 8.240 nan 0.000 0.455 103 Y N -0.309 119.811 120.300 -0.300 0.000 2.426 103 Y HA 0.398 4.948 4.550 -0.000 0.000 0.249 103 Y C 1.178 176.987 175.900 -0.152 0.000 1.103 103 Y CA -0.813 57.120 58.100 -0.277 0.000 1.256 103 Y CB 0.267 38.433 38.460 -0.489 0.000 1.208 103 Y HN 0.008 nan 8.280 nan 0.000 0.519 104 N N 1.631 120.350 118.700 0.032 0.000 2.776 104 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 104 N C -0.939 174.611 175.510 0.067 0.000 1.111 104 N CA 1.097 54.169 53.050 0.038 0.000 0.711 104 N CB -0.912 37.583 38.487 0.014 0.000 1.065 104 N HN 0.566 nan 8.380 nan 0.000 0.556 105 E N -0.042 120.225 120.200 0.113 0.000 2.356 105 E HA 0.241 4.591 4.350 -0.000 0.000 0.275 105 E C -1.137 175.586 176.600 0.206 0.000 0.904 105 E CA -0.807 55.673 56.400 0.133 0.000 0.757 105 E CB 1.429 31.211 29.700 0.136 0.000 1.232 105 E HN 0.040 nan 8.360 nan 0.000 0.442 106 D N 1.761 122.237 120.400 0.126 0.000 2.399 106 D HA 0.070 4.710 4.640 -0.000 0.000 0.241 106 D C 0.090 176.392 176.300 0.005 0.000 1.133 106 D CA 0.215 54.266 54.000 0.085 0.000 0.890 106 D CB 1.008 41.834 40.800 0.043 0.000 1.201 106 D HN 0.364 nan 8.370 nan 0.000 0.432 107 I N 2.586 123.063 120.570 -0.155 0.000 2.598 107 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 107 I C -2.151 173.705 176.117 -0.435 0.000 1.140 107 I CA -1.451 59.464 61.300 -0.642 0.000 1.420 107 I CB 0.760 38.373 38.000 -0.644 0.000 1.387 107 I HN 0.017 nan 8.210 nan 0.000 0.553 108 P HA -0.004 nan 4.420 nan 0.000 0.268 108 P C 0.876 178.020 177.300 -0.260 0.000 1.204 108 P CA -0.292 62.639 63.100 -0.282 0.000 0.768 108 P CB 0.853 32.401 31.700 -0.252 0.000 0.842 109 V N 3.274 123.091 119.914 -0.162 0.000 2.250 109 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 109 V C 2.180 178.049 176.094 -0.375 0.000 1.060 109 V CA 2.293 64.486 62.300 -0.179 0.000 1.030 109 V CB -1.088 30.742 31.823 0.011 0.000 0.643 109 V HN 0.714 nan 8.190 nan 0.000 0.445 110 E N -0.206 119.797 120.200 -0.328 0.000 2.118 110 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 110 E C 2.188 178.524 176.600 -0.440 0.000 0.992 110 E CA 1.591 57.694 56.400 -0.495 0.000 0.804 110 E CB -0.158 29.442 29.700 -0.167 0.000 0.741 110 E HN 0.648 nan 8.360 nan 0.000 0.458 111 I N 0.866 121.246 120.570 -0.317 0.000 2.179 111 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 111 I C 2.651 178.606 176.117 -0.271 0.000 1.088 111 I CA 0.811 61.949 61.300 -0.269 0.000 1.357 111 I CB -0.228 37.590 38.000 -0.303 0.000 1.051 111 I HN 0.278 nan 8.210 nan 0.000 0.409 112 L N 0.271 121.305 121.223 -0.315 0.000 2.017 112 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 112 L C 2.527 179.124 176.870 -0.455 0.000 1.073 112 L CA 1.421 56.108 54.840 -0.254 0.000 0.745 112 L CB -0.153 41.746 42.059 -0.266 0.000 0.894 112 L HN -0.044 nan 8.230 nan 0.000 0.432 113 V N 0.400 119.875 119.914 -0.732 0.000 2.255 113 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 113 V C 2.802 178.354 176.094 -0.903 0.000 1.051 113 V CA 2.317 63.974 62.300 -1.071 0.000 1.018 113 V CB -0.810 30.186 31.823 -1.379 0.000 0.641 113 V HN 0.552 nan 8.190 nan 0.000 0.445 114 R N -0.037 119.915 120.500 -0.914 0.000 2.127 114 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 114 R C 2.400 178.441 176.300 -0.432 0.000 1.134 114 R CA 1.987 57.606 56.100 -0.800 0.000 0.975 114 R CB -0.200 29.799 30.300 -0.502 0.000 0.865 114 R HN 0.370 nan 8.270 nan 0.000 0.447 115 R N 0.786 121.066 120.500 -0.365 0.000 2.066 115 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 115 R C 2.268 178.402 176.300 -0.276 0.000 1.131 115 R CA 1.329 57.236 56.100 -0.322 0.000 0.955 115 R CB -0.785 29.234 30.300 -0.468 0.000 0.851 115 R HN 0.300 nan 8.270 nan 0.000 0.432 116 L N 0.071 121.122 121.223 -0.287 0.000 2.079 116 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 116 L C 2.045 178.840 176.870 -0.125 0.000 1.081 116 L CA 1.717 56.436 54.840 -0.203 0.000 0.752 116 L CB -0.277 41.661 42.059 -0.200 0.000 0.896 116 L HN 0.306 nan 8.230 nan 0.000 0.433 117 S N -0.316 115.289 115.700 -0.157 0.000 2.356 117 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 117 S C 1.461 176.058 174.600 -0.005 0.000 1.032 117 S CA 1.445 59.620 58.200 -0.040 0.000 1.005 117 S CB -0.376 62.786 63.200 -0.064 0.000 0.867 117 S HN 0.489 nan 8.310 nan 0.000 0.449 118 D N 1.358 121.729 120.400 -0.050 0.000 2.190 118 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 118 D C 1.786 178.111 176.300 0.041 0.000 0.992 118 D CA 0.891 54.886 54.000 -0.008 0.000 0.854 118 D CB -0.337 40.436 40.800 -0.045 0.000 0.936 118 D HN 0.390 nan 8.370 nan 0.000 0.462 119 I N 0.917 121.505 120.570 0.030 0.000 2.133 119 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 119 I C 2.437 178.697 176.117 0.237 0.000 1.074 119 I CA 1.094 62.467 61.300 0.122 0.000 1.342 119 I CB -0.165 37.849 38.000 0.023 0.000 1.053 119 I HN -0.110 nan 8.210 nan 0.000 0.404 120 K N 0.305 120.780 120.400 0.124 0.000 2.034 120 K HA -0.304 4.016 4.320 -0.000 0.000 0.214 120 K C 2.224 178.969 176.600 0.242 0.000 1.051 120 K CA 1.742 58.145 56.287 0.194 0.000 0.931 120 K CB -0.351 32.224 32.500 0.125 0.000 0.715 120 K HN 0.284 nan 8.250 nan 0.000 0.446 121 Q N 0.567 120.457 119.800 0.150 0.000 2.152 121 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 121 Q C 2.087 178.123 176.000 0.060 0.000 0.985 121 Q CA 2.114 57.973 55.803 0.093 0.000 0.863 121 Q CB -0.475 28.295 28.738 0.054 0.000 0.904 121 Q HN 0.458 nan 8.270 nan 0.000 0.422 122 G N -0.421 108.449 108.800 0.117 0.000 2.476 122 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 122 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 122 G C 1.076 175.981 174.900 0.008 0.000 1.164 122 G CA 1.002 46.114 45.100 0.019 0.000 0.768 122 G HN 0.413 nan 8.290 nan 0.000 0.560 123 Y N 1.312 121.654 120.300 0.069 0.000 2.384 123 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 123 Y C 3.232 179.121 175.900 -0.019 0.000 1.152 123 Y CA 1.426 59.557 58.100 0.052 0.000 1.258 123 Y CB -0.651 37.858 38.460 0.081 0.000 0.979 123 Y HN 0.144 nan 8.280 nan 0.000 0.549 124 T N -0.996 113.610 114.554 0.087 0.000 2.812 124 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 124 T C 1.846 176.467 174.700 -0.131 0.000 1.042 124 T CA 1.545 63.635 62.100 -0.016 0.000 1.140 124 T CB -0.084 68.779 68.868 -0.008 0.000 0.870 124 T HN 0.362 nan 8.240 nan 0.000 0.445 125 Q N 0.095 119.761 119.800 -0.223 0.000 2.339 125 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 125 Q C -0.164 175.689 176.000 -0.246 0.000 0.925 125 Q CA 0.376 55.993 55.803 -0.310 0.000 0.898 125 Q CB 0.378 28.885 28.738 -0.386 0.000 1.013 125 Q HN 0.755 nan 8.270 nan 0.000 0.504 126 H N -4.967 114.042 119.070 -0.102 0.000 3.014 126 H HA 0.601 5.157 4.556 -0.000 0.000 0.337 126 H C 0.255 175.490 175.328 -0.156 0.000 1.320 126 H CA -0.620 55.359 56.048 -0.115 0.000 1.128 126 H CB 0.907 30.613 29.762 -0.093 0.000 1.862 126 H HN 0.047 nan 8.280 nan 0.000 0.536 127 G N -0.458 108.364 108.800 0.037 0.000 2.493 127 G HA2 0.189 4.149 3.960 -0.000 0.000 0.206 127 G HA3 0.189 4.149 3.960 -0.000 0.000 0.206 127 G C 1.168 176.024 174.900 -0.074 0.000 1.109 127 G CA 1.107 46.160 45.100 -0.078 0.000 0.689 127 G HN 2.065 nan 8.290 nan 0.000 0.516 128 G N -0.159 108.605 108.800 -0.060 0.000 2.131 128 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.223 128 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.223 128 G C 0.235 175.109 174.900 -0.042 0.000 0.990 128 G CA 0.557 45.631 45.100 -0.044 0.000 0.671 128 G HN 1.310 nan 8.290 nan 0.000 0.521 129 L N 0.650 121.838 121.223 -0.060 0.000 2.343 129 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 129 L C 1.406 178.284 176.870 0.014 0.000 1.056 129 L CA -1.307 53.516 54.840 -0.028 0.000 0.804 129 L CB 1.171 43.204 42.059 -0.043 0.000 1.203 129 L HN 0.450 nan 8.230 nan 0.000 0.440 130 R N 1.641 122.137 120.500 -0.007 0.000 2.590 130 R HA 0.323 4.663 4.340 -0.000 0.000 0.274 130 R C -2.569 173.699 176.300 -0.054 0.000 1.061 130 R CA -1.172 54.917 56.100 -0.018 0.000 1.081 130 R CB -0.248 30.034 30.300 -0.031 0.000 0.984 130 R HN 0.242 nan 8.270 nan 0.000 0.448 131 P HA 0.003 nan 4.420 nan 0.000 0.274 131 P C -0.935 176.258 177.300 -0.178 0.000 1.264 131 P CA -0.116 62.965 63.100 -0.031 0.000 0.795 131 P CB 0.313 32.050 31.700 0.060 0.000 1.064 132 F N -0.667 119.236 119.950 -0.077 0.000 2.404 132 F HA 0.371 4.898 4.527 -0.000 0.000 0.345 132 F C 1.551 177.309 175.800 -0.071 0.000 1.110 132 F CA -0.055 57.883 58.000 -0.104 0.000 1.130 132 F CB 0.346 39.250 39.000 -0.160 0.000 1.129 132 F HN 0.199 nan 8.300 nan 0.000 0.500 133 G N 3.269 112.130 108.800 0.102 0.000 3.213 133 G HA2 0.452 4.412 3.960 -0.000 0.000 0.263 133 G HA3 0.452 4.412 3.960 -0.000 0.000 0.263 133 G C -0.840 174.052 174.900 -0.014 0.000 0.829 133 G CA -0.067 45.057 45.100 0.041 0.000 1.983 133 G HN 0.434 nan 8.290 nan 0.000 0.616 134 V N -0.231 119.647 119.914 -0.060 0.000 3.012 134 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 134 V C -0.398 175.505 176.094 -0.319 0.000 1.166 134 V CA -0.834 61.316 62.300 -0.250 0.000 0.974 134 V CB 2.314 33.889 31.823 -0.414 0.000 1.040 134 V HN 0.326 nan 8.190 nan 0.000 0.428 135 S N 1.991 117.442 115.700 -0.416 0.000 2.536 135 S HA 0.873 5.343 4.470 -0.000 0.000 0.287 135 S C -1.426 172.895 174.600 -0.465 0.000 1.101 135 S CA -0.339 57.680 58.200 -0.302 0.000 0.950 135 S CB 1.249 64.362 63.200 -0.144 0.000 1.056 135 S HN 0.463 nan 8.310 nan 0.000 0.481 136 F N 1.967 121.833 119.950 -0.141 0.000 2.563 136 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 136 F C -0.165 175.422 175.800 -0.355 0.000 1.076 136 F CA -0.855 56.948 58.000 -0.328 0.000 0.921 136 F CB 1.475 40.074 39.000 -0.668 0.000 1.209 136 F HN 0.291 nan 8.300 nan 0.000 0.462 137 I N 2.816 123.319 120.570 -0.110 0.000 2.389 137 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 137 I C -1.382 174.656 176.117 -0.131 0.000 0.999 137 I CA -0.749 60.511 61.300 -0.066 0.000 1.129 137 I CB 1.385 39.362 38.000 -0.038 0.000 1.288 137 I HN 0.471 nan 8.210 nan 0.000 0.444 138 Y N 4.969 125.389 120.300 0.201 0.000 2.331 138 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 138 Y C 0.427 176.440 175.900 0.188 0.000 0.976 138 Y CA -0.810 57.388 58.100 0.164 0.000 1.137 138 Y CB 1.622 40.180 38.460 0.163 0.000 1.172 138 Y HN 0.561 nan 8.280 nan 0.000 0.478 139 A N 2.888 125.871 122.820 0.272 0.000 2.258 139 A HA 0.856 5.176 4.320 -0.000 0.000 0.316 139 A C 0.100 177.838 177.584 0.258 0.000 1.279 139 A CA -0.141 52.036 52.037 0.234 0.000 0.876 139 A CB 0.276 19.370 19.000 0.157 0.000 1.170 139 A HN 0.888 nan 8.150 nan 0.000 0.520 140 G N 0.207 109.181 108.800 0.290 0.000 2.704 140 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 140 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 140 G C -1.872 173.192 174.900 0.273 0.000 1.421 140 G CA -0.428 44.828 45.100 0.259 0.000 0.870 140 G HN 0.824 nan 8.290 nan 0.000 0.492 141 Y N 1.045 121.395 120.300 0.084 0.000 2.485 141 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 141 Y C -1.155 174.724 175.900 -0.035 0.000 0.998 141 Y CA -0.641 57.438 58.100 -0.036 0.000 1.059 141 Y CB 2.397 40.751 38.460 -0.177 0.000 1.234 141 Y HN 0.851 nan 8.280 nan 0.000 0.461 142 D N 2.314 121.981 120.400 -1.221 0.000 2.717 142 D HA 0.100 4.740 4.640 -0.000 0.000 0.223 142 D C -1.088 174.689 176.300 -0.872 0.000 1.240 142 D CA -0.704 52.837 54.000 -0.764 0.000 0.801 142 D CB 0.805 41.423 40.800 -0.303 0.000 1.556 142 D HN 0.590 nan 8.370 nan 0.000 0.462 143 D N 0.912 121.072 120.400 -0.400 0.000 2.621 143 D HA -0.177 4.463 4.640 -0.000 0.000 0.261 143 D C 0.042 176.206 176.300 -0.227 0.000 1.324 143 D CA -0.133 53.742 54.000 -0.210 0.000 0.965 143 D CB -0.590 40.169 40.800 -0.069 0.000 1.061 143 D HN 0.392 nan 8.370 nan 0.000 0.471 144 Y N 1.290 121.492 120.300 -0.164 0.000 2.897 144 Y HA -0.069 4.480 4.550 -0.000 0.000 0.301 144 Y C 2.279 178.101 175.900 -0.131 0.000 1.166 144 Y CA 0.716 58.755 58.100 -0.101 0.000 1.469 144 Y CB -1.041 37.390 38.460 -0.048 0.000 0.973 144 Y HN 0.421 nan 8.280 nan 0.000 0.570 145 G N -0.859 107.823 108.800 -0.197 0.000 2.596 145 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.295 145 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.295 145 G C -0.320 174.472 174.900 -0.180 0.000 1.240 145 G CA 0.044 44.969 45.100 -0.292 0.000 0.985 145 G HN 0.279 nan 8.290 nan 0.000 0.555 146 Y N 2.088 122.526 120.300 0.230 0.000 2.497 146 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 146 Y C 1.236 177.198 175.900 0.103 0.000 1.199 146 Y CA 0.786 59.016 58.100 0.216 0.000 1.425 146 Y CB 0.757 39.345 38.460 0.212 0.000 1.291 146 Y HN 0.615 nan 8.280 nan 0.000 0.562 147 Q N 1.897 121.856 119.800 0.266 0.000 2.418 147 Q HA 0.641 4.981 4.340 -0.000 0.000 0.282 147 Q C -1.982 174.063 176.000 0.074 0.000 1.044 147 Q CA -1.145 54.702 55.803 0.074 0.000 0.813 147 Q CB 2.871 31.673 28.738 0.106 0.000 1.428 147 Q HN 0.485 nan 8.270 nan 0.000 0.402 148 L N 1.684 122.832 121.223 -0.125 0.000 2.409 148 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 148 L C -1.960 174.864 176.870 -0.077 0.000 0.980 148 L CA -0.216 54.640 54.840 0.026 0.000 0.826 148 L CB 1.301 43.391 42.059 0.051 0.000 1.268 148 L HN 0.599 nan 8.230 nan 0.000 0.407 149 Y N 1.648 122.149 120.300 0.335 0.000 2.602 149 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 149 Y C 0.079 176.292 175.900 0.522 0.000 1.029 149 Y CA -0.719 57.646 58.100 0.441 0.000 1.080 149 Y CB 2.667 41.376 38.460 0.415 0.000 1.284 149 Y HN 0.444 nan 8.280 nan 0.000 0.485 150 T N 1.501 116.510 114.554 0.759 0.000 2.952 150 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 150 T C -1.559 173.477 174.700 0.560 0.000 1.064 150 T CA -0.793 61.631 62.100 0.539 0.000 1.008 150 T CB 0.668 69.784 68.868 0.413 0.000 1.078 150 T HN 0.670 nan 8.240 nan 0.000 0.459 151 S N 3.232 119.210 115.700 0.463 0.000 2.538 151 S HA 0.826 5.296 4.470 -0.000 0.000 0.288 151 S C -0.739 174.014 174.600 0.255 0.000 1.108 151 S CA -1.022 57.434 58.200 0.427 0.000 0.971 151 S CB 1.475 65.000 63.200 0.542 0.000 1.041 151 S HN 0.862 nan 8.310 nan 0.000 0.483 152 N N 0.396 119.216 118.700 0.199 0.000 2.469 152 N HA 0.647 5.387 4.740 -0.000 0.000 0.286 152 N C -2.716 172.861 175.510 0.111 0.000 1.275 152 N CA -2.236 50.879 53.050 0.109 0.000 0.790 152 N CB 0.452 38.993 38.487 0.090 0.000 1.446 152 N HN 0.200 nan 8.380 nan 0.000 0.501 153 P HA -0.236 nan 4.420 nan 0.000 0.218 153 P C 0.835 178.198 177.300 0.105 0.000 1.150 153 P CA 1.942 65.100 63.100 0.098 0.000 0.841 153 P CB -0.008 31.737 31.700 0.075 0.000 0.784 154 S N -2.291 113.465 115.700 0.092 0.000 2.507 154 S HA 0.078 4.548 4.470 -0.000 0.000 0.235 154 S C 1.726 176.386 174.600 0.099 0.000 0.988 154 S CA 0.845 59.095 58.200 0.083 0.000 0.944 154 S CB -1.257 61.988 63.200 0.074 0.000 0.762 154 S HN 0.316 nan 8.310 nan 0.000 0.526 155 G N 1.123 109.999 108.800 0.126 0.000 2.157 155 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 155 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 155 G C -0.157 174.850 174.900 0.179 0.000 0.982 155 G CA 0.025 45.209 45.100 0.141 0.000 0.650 155 G HN 0.637 nan 8.290 nan 0.000 0.527 156 N N -0.026 118.778 118.700 0.174 0.000 2.518 156 N HA 0.604 5.344 4.740 -0.000 0.000 0.283 156 N C -0.238 175.441 175.510 0.281 0.000 1.119 156 N CA -0.234 52.925 53.050 0.182 0.000 0.983 156 N CB 0.541 39.096 38.487 0.113 0.000 1.139 156 N HN 0.543 nan 8.380 nan 0.000 0.465 157 Y N -0.512 119.855 120.300 0.113 0.000 2.588 157 Y HA 0.654 5.204 4.550 -0.000 0.000 0.343 157 Y C -1.127 174.863 175.900 0.149 0.000 1.065 157 Y CA -0.825 57.376 58.100 0.169 0.000 1.038 157 Y CB 1.403 39.946 38.460 0.139 0.000 1.297 157 Y HN 0.445 nan 8.280 nan 0.000 0.467 158 T N -0.562 114.080 114.554 0.146 0.000 2.802 158 T HA 0.728 5.078 4.350 -0.000 0.000 0.311 158 T C -0.609 174.103 174.700 0.020 0.000 1.405 158 T CA -0.475 61.568 62.100 -0.096 0.000 1.016 158 T CB 1.175 69.905 68.868 -0.230 0.000 1.352 158 T HN 1.367 nan 8.240 nan 0.000 0.498 159 G N -0.450 108.114 108.800 -0.394 0.000 2.416 159 G HA2 0.650 4.610 3.960 -0.000 0.000 0.329 159 G HA3 0.650 4.610 3.960 -0.000 0.000 0.329 159 G C -1.769 172.669 174.900 -0.770 0.000 1.173 159 G CA -0.948 43.807 45.100 -0.574 0.000 0.929 159 G HN 0.650 nan 8.290 nan 0.000 0.475 160 W N -0.101 121.064 121.300 -0.226 0.000 2.992 160 W HA 0.547 5.207 4.660 -0.000 0.000 0.342 160 W C 1.022 177.421 176.519 -0.200 0.000 1.176 160 W CA -0.904 56.334 57.345 -0.178 0.000 1.118 160 W CB 2.001 31.375 29.460 -0.142 0.000 1.457 160 W HN 0.436 nan 8.180 nan 0.000 0.573 161 K N 0.830 121.257 120.400 0.045 0.000 2.242 161 K HA 0.496 4.816 4.320 -0.000 0.000 0.200 161 K C 0.215 176.592 176.600 -0.373 0.000 1.050 161 K CA 0.644 56.826 56.287 -0.175 0.000 0.981 161 K CB 0.548 32.902 32.500 -0.243 0.000 0.795 161 K HN 0.333 nan 8.250 nan 0.000 0.477 162 A N 1.010 123.665 122.820 -0.275 0.000 2.577 162 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 162 A C -1.747 175.699 177.584 -0.231 0.000 1.060 162 A CA -0.621 51.237 52.037 -0.299 0.000 0.697 162 A CB 1.320 20.038 19.000 -0.469 0.000 1.281 162 A HN 0.071 nan 8.150 nan 0.000 0.402 163 I N 0.404 120.805 120.570 -0.281 0.000 3.033 163 I HA 0.728 4.898 4.170 -0.000 0.000 0.306 163 I C -0.640 175.277 176.117 -0.335 0.000 1.473 163 I CA 0.591 61.608 61.300 -0.471 0.000 0.951 163 I CB 2.287 39.810 38.000 -0.794 0.000 1.338 163 I HN 1.437 nan 8.210 nan 0.000 0.518 164 S N 3.323 118.809 115.700 -0.357 0.000 2.607 164 S HA 0.977 5.447 4.470 -0.000 0.000 0.273 164 S C -1.143 173.316 174.600 -0.234 0.000 1.148 164 S CA -0.177 57.877 58.200 -0.244 0.000 0.833 164 S CB 1.524 64.606 63.200 -0.197 0.000 1.130 164 S HN 1.634 nan 8.310 nan 0.000 0.470 165 V N -2.067 117.743 119.914 -0.172 0.000 3.147 165 V HA 1.020 5.140 4.120 -0.000 0.000 0.306 165 V C 0.596 176.618 176.094 -0.120 0.000 1.209 165 V CA 0.070 62.283 62.300 -0.145 0.000 1.023 165 V CB 0.603 32.348 31.823 -0.132 0.000 1.059 165 V HN 2.513 nan 8.190 nan 0.000 0.435 166 G N 0.832 109.568 108.800 -0.108 0.000 2.475 166 G HA2 0.358 4.318 3.960 -0.000 0.000 0.223 166 G HA3 0.358 4.318 3.960 -0.000 0.000 0.223 166 G C 0.308 175.159 174.900 -0.081 0.000 1.201 166 G CA -0.125 44.921 45.100 -0.090 0.000 0.962 166 G HN 2.473 nan 8.290 nan 0.000 0.586 167 A N 0.197 122.981 122.820 -0.060 0.000 2.488 167 A HA 0.526 4.846 4.320 -0.000 0.000 0.249 167 A C 1.088 178.642 177.584 -0.050 0.000 1.083 167 A CA 1.136 53.147 52.037 -0.043 0.000 0.768 167 A CB -0.333 18.656 19.000 -0.018 0.000 1.017 167 A HN 1.967 nan 8.150 nan 0.000 0.496 168 N N 1.494 120.167 118.700 -0.045 0.000 2.746 168 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 168 N C 0.964 176.438 175.510 -0.061 0.000 1.055 168 N CA 1.271 54.295 53.050 -0.044 0.000 0.699 168 N CB -2.047 36.419 38.487 -0.034 0.000 0.919 168 N HN 0.946 nan 8.380 nan 0.000 0.548 169 T N -2.973 111.536 114.554 -0.074 0.000 2.614 169 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 169 T C 1.832 176.481 174.700 -0.085 0.000 1.055 169 T CA 1.684 63.727 62.100 -0.096 0.000 1.162 169 T CB -0.491 68.312 68.868 -0.109 0.000 0.863 169 T HN 0.336 nan 8.240 nan 0.000 0.414 170 S N 1.586 117.246 115.700 -0.065 0.000 2.381 170 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 170 S C 2.350 176.923 174.600 -0.045 0.000 1.052 170 S CA 1.763 59.933 58.200 -0.050 0.000 1.068 170 S CB -1.059 62.121 63.200 -0.034 0.000 0.918 170 S HN 0.692 nan 8.310 nan 0.000 0.448 171 A N 1.599 124.394 122.820 -0.041 0.000 1.842 171 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 171 A C 2.541 180.102 177.584 -0.040 0.000 1.206 171 A CA 2.428 54.445 52.037 -0.033 0.000 0.630 171 A CB -1.690 17.293 19.000 -0.030 0.000 0.839 171 A HN 0.867 nan 8.150 nan 0.000 0.447 172 A N -1.756 121.033 122.820 -0.053 0.000 1.908 172 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 172 A C 2.155 179.695 177.584 -0.072 0.000 1.181 172 A CA 2.331 54.331 52.037 -0.061 0.000 0.627 172 A CB -0.629 18.324 19.000 -0.078 0.000 0.818 172 A HN 0.545 nan 8.150 nan 0.000 0.445 173 Q N -0.423 119.322 119.800 -0.092 0.000 2.096 173 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 173 Q C 2.107 178.072 176.000 -0.058 0.000 0.982 173 Q CA 2.522 58.261 55.803 -0.105 0.000 0.850 173 Q CB -0.947 27.716 28.738 -0.125 0.000 0.901 173 Q HN 0.624 nan 8.270 nan 0.000 0.422 174 T N 0.616 115.147 114.554 -0.040 0.000 2.821 174 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 174 T C 1.656 176.351 174.700 -0.008 0.000 1.046 174 T CA 1.248 63.338 62.100 -0.017 0.000 1.139 174 T CB -0.176 68.683 68.868 -0.014 0.000 0.871 174 T HN 0.243 nan 8.240 nan 0.000 0.454 175 L N 0.299 121.514 121.223 -0.014 0.000 2.093 175 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 175 L C 2.420 179.296 176.870 0.009 0.000 1.085 175 L CA 1.023 55.861 54.840 -0.003 0.000 0.755 175 L CB -0.756 41.298 42.059 -0.009 0.000 0.904 175 L HN 0.249 nan 8.230 nan 0.000 0.435 176 L N -0.351 120.871 121.223 -0.003 0.000 1.988 176 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 176 L C 2.731 179.637 176.870 0.060 0.000 1.071 176 L CA 1.302 56.152 54.840 0.017 0.000 0.744 176 L CB -0.605 41.428 42.059 -0.043 0.000 0.893 176 L HN 0.291 nan 8.230 nan 0.000 0.433 177 Q N -0.073 119.749 119.800 0.036 0.000 2.268 177 Q HA -0.297 4.043 4.340 -0.000 0.000 0.210 177 Q C 2.209 178.256 176.000 0.077 0.000 0.988 177 Q CA 1.999 57.841 55.803 0.065 0.000 0.883 177 Q CB -0.076 28.686 28.738 0.041 0.000 0.911 177 Q HN 0.480 nan 8.270 nan 0.000 0.430 178 M N -0.479 119.154 119.600 0.055 0.000 2.134 178 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 178 M C 0.520 176.851 176.300 0.051 0.000 1.076 178 M CA 1.839 57.165 55.300 0.044 0.000 1.143 178 M CB 0.243 32.859 32.600 0.027 0.000 1.346 178 M HN 0.076 nan 8.290 nan 0.000 0.421 179 D N -0.720 119.717 120.400 0.062 0.000 2.348 179 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 179 D C -0.199 176.147 176.300 0.077 0.000 0.998 179 D CA 0.315 54.349 54.000 0.055 0.000 0.873 179 D CB -0.143 40.684 40.800 0.044 0.000 0.925 179 D HN 0.325 nan 8.370 nan 0.000 0.524 180 Y N 2.486 122.788 120.300 0.003 0.000 2.346 180 Y HA 0.184 4.734 4.550 -0.000 0.000 0.330 180 Y C 0.097 176.002 175.900 0.008 0.000 1.178 180 Y CA -0.358 57.746 58.100 0.006 0.000 1.331 180 Y CB 0.436 38.902 38.460 0.010 0.000 1.253 180 Y HN -0.227 nan 8.280 nan 0.000 0.529 181 K N 3.776 123.667 120.400 -0.849 0.000 2.553 181 K HA 0.255 4.575 4.320 -0.000 0.000 0.250 181 K C -0.372 175.787 176.600 -0.735 0.000 0.953 181 K CA -0.852 55.090 56.287 -0.575 0.000 0.800 181 K CB 1.813 34.154 32.500 -0.264 0.000 1.243 181 K HN 0.464 nan 8.250 nan 0.000 0.435 182 D N 2.031 122.183 120.400 -0.413 0.000 2.360 182 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 182 D C 0.827 177.039 176.300 -0.147 0.000 1.025 182 D CA 2.241 56.131 54.000 -0.185 0.000 0.903 182 D CB 0.073 40.847 40.800 -0.042 0.000 0.900 182 D HN 0.850 nan 8.370 nan 0.000 0.452 183 D N -0.634 119.672 120.400 -0.157 0.000 2.460 183 D HA -0.030 4.610 4.640 -0.000 0.000 0.229 183 D C 0.766 177.005 176.300 -0.101 0.000 1.170 183 D CA -0.200 53.745 54.000 -0.091 0.000 0.827 183 D CB -0.262 40.501 40.800 -0.060 0.000 0.973 183 D HN 0.186 nan 8.370 nan 0.000 0.496 184 M N 0.345 119.848 119.600 -0.162 0.000 2.184 184 M HA 0.049 4.529 4.480 -0.000 0.000 0.296 184 M C 0.606 176.885 176.300 -0.035 0.000 1.165 184 M CA 0.512 55.747 55.300 -0.108 0.000 1.175 184 M CB 0.680 33.211 32.600 -0.116 0.000 1.392 184 M HN -0.161 nan 8.290 nan 0.000 0.457 185 K N 0.650 121.040 120.400 -0.017 0.000 2.375 185 K HA 0.301 4.621 4.320 -0.000 0.000 0.249 185 K C 0.233 176.839 176.600 0.010 0.000 0.942 185 K CA -0.431 55.854 56.287 -0.004 0.000 0.806 185 K CB 1.901 34.400 32.500 -0.002 0.000 1.227 185 K HN 0.522 nan 8.250 nan 0.000 0.430 186 V N 2.646 122.565 119.914 0.009 0.000 2.233 186 V HA -0.337 3.783 4.120 -0.000 0.000 0.252 186 V C 1.337 177.458 176.094 0.045 0.000 1.063 186 V CA 2.574 64.891 62.300 0.028 0.000 1.032 186 V CB -0.449 31.393 31.823 0.032 0.000 0.645 186 V HN 0.794 nan 8.190 nan 0.000 0.446 187 D N -0.254 120.167 120.400 0.035 0.000 2.203 187 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 187 D C 1.785 178.097 176.300 0.020 0.000 0.997 187 D CA 1.544 55.560 54.000 0.026 0.000 0.863 187 D CB -0.281 40.530 40.800 0.018 0.000 0.928 187 D HN 0.563 nan 8.370 nan 0.000 0.458 188 D N -0.442 119.971 120.400 0.022 0.000 2.162 188 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 188 D C 2.044 178.371 176.300 0.044 0.000 0.964 188 D CA 1.089 55.101 54.000 0.021 0.000 0.847 188 D CB -0.557 40.247 40.800 0.006 0.000 0.988 188 D HN 0.167 nan 8.370 nan 0.000 0.480 189 A N 1.062 123.919 122.820 0.062 0.000 1.933 189 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 189 A C 2.334 179.981 177.584 0.106 0.000 1.175 189 A CA 0.870 52.961 52.037 0.091 0.000 0.628 189 A CB -0.785 18.270 19.000 0.092 0.000 0.814 189 A HN 0.171 nan 8.150 nan 0.000 0.444 190 I N -0.568 120.071 120.570 0.114 0.000 2.127 190 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 190 I C 2.629 178.817 176.117 0.118 0.000 1.075 190 I CA 1.965 63.369 61.300 0.173 0.000 1.334 190 I CB -0.435 37.571 38.000 0.011 0.000 1.040 190 I HN 0.590 nan 8.210 nan 0.000 0.405 191 E N 1.570 121.793 120.200 0.039 0.000 2.033 191 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 191 E C 2.422 179.050 176.600 0.046 0.000 1.011 191 E CA 1.623 58.035 56.400 0.020 0.000 0.815 191 E CB -0.220 29.484 29.700 0.008 0.000 0.755 191 E HN 0.458 nan 8.360 nan 0.000 0.451 192 L N 0.449 121.705 121.223 0.055 0.000 2.013 192 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 192 L C 2.609 179.511 176.870 0.053 0.000 1.073 192 L CA 1.736 56.608 54.840 0.054 0.000 0.753 192 L CB -0.519 41.584 42.059 0.073 0.000 0.890 192 L HN 0.324 nan 8.230 nan 0.000 0.432 193 A N 0.072 122.936 122.820 0.073 0.000 1.859 193 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 193 A C 2.138 179.768 177.584 0.075 0.000 1.198 193 A CA 2.154 54.222 52.037 0.051 0.000 0.629 193 A CB -1.064 17.976 19.000 0.066 0.000 0.830 193 A HN 0.498 nan 8.150 nan 0.000 0.446 194 L N -0.812 120.499 121.223 0.147 0.000 2.013 194 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 194 L C 2.705 179.604 176.870 0.049 0.000 1.073 194 L CA 1.723 56.630 54.840 0.112 0.000 0.753 194 L CB -0.585 41.514 42.059 0.066 0.000 0.890 194 L HN 0.320 nan 8.230 nan 0.000 0.432 195 K N -0.183 120.238 120.400 0.035 0.000 1.991 195 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 195 K C 2.087 178.694 176.600 0.011 0.000 1.049 195 K CA 2.097 58.395 56.287 0.019 0.000 0.932 195 K CB -1.111 31.399 32.500 0.017 0.000 0.717 195 K HN 0.322 nan 8.250 nan 0.000 0.441 196 T N 2.960 117.519 114.554 0.008 0.000 2.665 196 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 196 T C 2.133 176.824 174.700 -0.015 0.000 1.035 196 T CA 1.332 63.426 62.100 -0.008 0.000 1.151 196 T CB -0.359 68.497 68.868 -0.021 0.000 0.862 196 T HN 0.101 nan 8.240 nan 0.000 0.438 197 L N 0.659 121.875 121.223 -0.011 0.000 2.012 197 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 197 L C 2.952 179.818 176.870 -0.007 0.000 1.073 197 L CA 1.253 56.083 54.840 -0.016 0.000 0.748 197 L CB -0.732 41.323 42.059 -0.006 0.000 0.891 197 L HN 0.281 nan 8.230 nan 0.000 0.431 198 S N -0.307 115.395 115.700 0.005 0.000 2.392 198 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 198 S C 1.876 176.475 174.600 -0.001 0.000 1.041 198 S CA 1.638 59.840 58.200 0.005 0.000 1.026 198 S CB -0.055 63.150 63.200 0.009 0.000 0.845 198 S HN 0.344 nan 8.310 nan 0.000 0.465 199 K N 0.402 120.800 120.400 -0.004 0.000 2.400 199 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 199 K C 0.890 177.483 176.600 -0.011 0.000 1.033 199 K CA 0.688 56.971 56.287 -0.006 0.000 1.021 199 K CB 0.405 32.902 32.500 -0.005 0.000 0.808 199 K HN 0.553 nan 8.250 nan 0.000 0.505 203 D N 0.464 120.857 120.400 -0.011 0.000 2.593 203 D HA 0.540 5.180 4.640 -0.000 0.000 0.241 203 D C 0.412 176.706 176.300 -0.010 0.000 1.257 203 D CA -0.104 53.891 54.000 -0.009 0.000 0.828 203 D CB 0.256 41.052 40.800 -0.006 0.000 1.049 203 D HN 0.784 nan 8.370 nan 0.000 0.490 204 A N 0.329 123.149 122.820 0.001 0.000 2.351 204 A HA 0.373 4.693 4.320 -0.000 0.000 0.257 204 A C -0.133 177.456 177.584 0.008 0.000 1.087 204 A CA -0.458 51.583 52.037 0.006 0.000 0.798 204 A CB 0.405 19.412 19.000 0.012 0.000 1.033 204 A HN 0.253 nan 8.150 nan 0.000 0.488 205 L N 2.350 123.580 121.223 0.013 0.000 2.534 205 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 205 L C 0.813 177.705 176.870 0.037 0.000 1.178 205 L CA 1.337 56.189 54.840 0.019 0.000 0.907 205 L CB 0.069 42.142 42.059 0.024 0.000 1.164 205 L HN 0.860 nan 8.230 nan 0.000 0.482 206 T N 0.730 115.303 114.554 0.032 0.000 2.906 206 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 206 T C 0.956 175.690 174.700 0.058 0.000 1.061 206 T CA -0.289 61.858 62.100 0.079 0.000 1.000 206 T CB 0.856 69.747 68.868 0.038 0.000 1.103 206 T HN 0.476 nan 8.240 nan 0.000 0.486 207 Y N 1.883 122.184 120.300 0.002 0.000 2.102 207 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 207 Y C 1.905 177.814 175.900 0.016 0.000 1.178 207 Y CA 1.959 60.064 58.100 0.008 0.000 1.146 207 Y CB -1.510 36.953 38.460 0.006 0.000 0.968 207 Y HN 0.706 nan 8.280 nan 0.000 0.504 208 D N 0.637 120.474 120.400 -0.938 0.000 2.311 208 D HA -0.212 4.428 4.640 -0.000 0.000 0.212 208 D C 1.351 177.493 176.300 -0.264 0.000 0.972 208 D CA 1.320 54.926 54.000 -0.657 0.000 0.887 208 D CB -0.503 39.841 40.800 -0.761 0.000 0.915 208 D HN 0.565 nan 8.370 nan 0.000 0.497 209 R N -0.571 119.826 120.500 -0.172 0.000 2.432 209 R HA 0.385 4.725 4.340 -0.000 0.000 0.260 209 R C 0.199 176.474 176.300 -0.042 0.000 0.935 209 R CA -0.221 55.826 56.100 -0.088 0.000 1.080 209 R CB 0.810 31.069 30.300 -0.068 0.000 1.155 209 R HN 0.146 nan 8.270 nan 0.000 0.531 210 L N 0.166 121.379 121.223 -0.016 0.000 2.319 210 L HA 0.455 4.795 4.340 -0.000 0.000 0.267 210 L C -0.447 176.449 176.870 0.043 0.000 1.011 210 L CA -0.723 54.136 54.840 0.032 0.000 0.818 210 L CB 2.225 44.343 42.059 0.098 0.000 1.316 210 L HN -0.038 nan 8.230 nan 0.000 0.432 211 E N 1.290 121.511 120.200 0.035 0.000 2.263 211 E HA 0.465 4.815 4.350 -0.000 0.000 0.268 211 E C -1.893 174.716 176.600 0.015 0.000 0.884 211 E CA -0.412 56.002 56.400 0.024 0.000 0.766 211 E CB 2.518 32.188 29.700 -0.050 0.000 1.196 211 E HN 0.280 nan 8.360 nan 0.000 0.416 212 F N 1.901 121.814 119.950 -0.061 0.000 2.578 212 F HA 0.763 5.290 4.527 -0.000 0.000 0.311 212 F C -1.060 174.732 175.800 -0.013 0.000 1.094 212 F CA -0.336 57.570 58.000 -0.157 0.000 0.923 212 F CB 1.881 40.640 39.000 -0.401 0.000 1.230 212 F HN 0.539 nan 8.300 nan 0.000 0.450 213 A N 1.996 124.869 122.820 0.089 0.000 2.589 213 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 213 A C -1.165 176.564 177.584 0.242 0.000 1.062 213 A CA -0.421 51.806 52.037 0.317 0.000 0.686 213 A CB 1.524 20.614 19.000 0.150 0.000 1.282 213 A HN 0.768 nan 8.150 nan 0.000 0.404 214 T N -1.052 113.695 114.554 0.321 0.000 2.901 214 T HA 0.818 5.168 4.350 -0.000 0.000 0.293 214 T C -0.682 174.077 174.700 0.097 0.000 1.084 214 T CA -0.579 61.646 62.100 0.207 0.000 1.008 214 T CB 1.377 70.419 68.868 0.291 0.000 1.170 214 T HN 0.620 nan 8.240 nan 0.000 0.509 215 I N 0.831 121.465 120.570 0.107 0.000 2.478 215 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 215 I C -0.016 176.219 176.117 0.197 0.000 1.042 215 I CA -0.703 60.684 61.300 0.146 0.000 1.067 215 I CB 1.932 40.070 38.000 0.231 0.000 1.233 215 I HN 1.053 nan 8.210 nan 0.000 0.431 216 G N 3.905 112.754 108.800 0.082 0.000 2.753 216 G HA2 0.545 4.505 3.960 -0.000 0.000 0.295 216 G HA3 0.545 4.505 3.960 -0.000 0.000 0.295 216 G C -0.500 174.425 174.900 0.041 0.000 1.437 216 G CA -0.594 44.548 45.100 0.069 0.000 1.094 216 G HN 0.722 nan 8.290 nan 0.000 0.540 217 A N 1.177 124.021 122.820 0.040 0.000 3.092 217 A HA 0.484 4.804 4.320 -0.000 0.000 0.278 217 A C 1.402 178.998 177.584 0.019 0.000 1.956 217 A CA 0.622 52.677 52.037 0.030 0.000 1.501 217 A CB -0.554 18.465 19.000 0.031 0.000 0.977 217 A HN 1.490 nan 8.150 nan 0.000 0.607 218 G N 0.503 109.292 108.800 -0.018 0.000 3.936 218 G HA2 0.448 4.408 3.960 -0.000 0.000 0.296 218 G HA3 0.448 4.408 3.960 -0.000 0.000 0.296 218 G C -0.223 174.648 174.900 -0.049 0.000 1.121 218 G CA 0.008 45.093 45.100 -0.026 0.000 0.899 218 G HN 0.423 nan 8.290 nan 0.000 0.542 219 V N 0.302 120.171 119.914 -0.075 0.000 2.628 219 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 219 V C -1.163 175.010 176.094 0.132 0.000 1.045 219 V CA -1.173 61.100 62.300 -0.044 0.000 0.905 219 V CB 1.977 33.727 31.823 -0.122 0.000 0.997 219 V HN 0.346 nan 8.190 nan 0.000 0.436 220 Y N 3.372 123.675 120.300 0.007 0.000 2.328 220 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 220 Y C 0.057 175.990 175.900 0.055 0.000 0.960 220 Y CA -0.739 57.375 58.100 0.024 0.000 1.134 220 Y CB 1.392 39.858 38.460 0.010 0.000 1.166 220 Y HN 0.614 nan 8.280 nan 0.000 0.464 221 Q N 6.727 126.567 119.800 0.066 0.000 2.303 221 Q HA 0.243 4.583 4.340 -0.000 0.000 0.257 221 Q C -1.054 174.724 176.000 -0.369 0.000 0.941 221 Q CA -0.593 55.153 55.803 -0.095 0.000 0.931 221 Q CB 1.716 30.491 28.738 0.062 0.000 1.215 221 Q HN 0.485 nan 8.270 nan 0.000 0.437 222 K N 4.540 124.675 120.400 -0.442 0.000 2.425 222 K HA 0.380 4.700 4.320 -0.000 0.000 0.259 222 K C -1.037 175.488 176.600 -0.126 0.000 0.978 222 K CA -0.465 55.544 56.287 -0.464 0.000 0.883 222 K CB 0.809 32.882 32.500 -0.711 0.000 1.110 222 K HN 0.628 nan 8.250 nan 0.000 0.436 223 I N 5.646 126.195 120.570 -0.037 0.000 2.304 223 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 223 I C -0.047 176.138 176.117 0.113 0.000 1.018 223 I CA -0.695 60.669 61.300 0.106 0.000 1.260 223 I CB 0.442 38.488 38.000 0.075 0.000 1.390 223 I HN 0.498 nan 8.210 nan 0.000 0.475 224 F N 6.250 126.233 119.950 0.055 0.000 2.563 224 F HA 0.074 4.601 4.527 -0.000 0.000 0.363 224 F C 1.018 176.851 175.800 0.054 0.000 1.123 224 F CA 0.121 58.155 58.000 0.057 0.000 1.307 224 F CB 0.406 39.461 39.000 0.091 0.000 1.115 224 F HN 0.348 nan 8.300 nan 0.000 0.592 225 K N 4.637 125.140 120.400 0.172 0.000 2.098 225 K HA 0.200 4.520 4.320 -0.000 0.000 0.261 225 K C -1.815 174.882 176.600 0.163 0.000 0.987 225 K CA -1.549 54.814 56.287 0.126 0.000 0.916 225 K CB 0.850 33.389 32.500 0.064 0.000 1.039 225 K HN 0.213 nan 8.250 nan 0.000 0.455 226 P HA -0.310 nan 4.420 nan 0.000 0.219 226 P C 1.342 178.748 177.300 0.176 0.000 1.161 226 P CA 1.550 64.772 63.100 0.204 0.000 0.909 226 P CB 0.241 32.066 31.700 0.207 0.000 0.793 227 Q N 0.179 120.035 119.800 0.092 0.000 2.077 227 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 227 Q C 2.012 178.025 176.000 0.021 0.000 0.989 227 Q CA 1.996 57.803 55.803 0.006 0.000 0.853 227 Q CB -0.866 27.870 28.738 -0.004 0.000 0.907 227 Q HN 0.324 nan 8.270 nan 0.000 0.418 228 E N -0.362 119.885 120.200 0.079 0.000 2.160 228 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 228 E C 2.004 178.684 176.600 0.133 0.000 0.991 228 E CA 1.277 57.754 56.400 0.128 0.000 0.810 228 E CB -0.199 29.622 29.700 0.202 0.000 0.742 228 E HN 0.492 nan 8.360 nan 0.000 0.466 229 I N 1.022 121.666 120.570 0.125 0.000 2.202 229 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 229 I C 2.599 178.714 176.117 -0.003 0.000 1.091 229 I CA 0.975 62.284 61.300 0.015 0.000 1.368 229 I CB -0.234 37.826 38.000 0.100 0.000 1.058 229 I HN -0.000 nan 8.210 nan 0.000 0.410 230 K N 0.954 121.364 120.400 0.018 0.000 2.103 230 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 230 K C 1.598 178.146 176.600 -0.085 0.000 1.048 230 K CA 1.830 58.064 56.287 -0.088 0.000 0.930 230 K CB 0.009 32.302 32.500 -0.346 0.000 0.716 230 K HN 0.310 nan 8.250 nan 0.000 0.444 231 D N 0.640 121.003 120.400 -0.062 0.000 2.085 231 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 231 D C 1.907 178.172 176.300 -0.058 0.000 0.981 231 D CA 0.885 54.854 54.000 -0.051 0.000 0.834 231 D CB -0.288 40.498 40.800 -0.023 0.000 0.992 231 D HN 0.130 nan 8.370 nan 0.000 0.457 232 I N 0.861 121.385 120.570 -0.076 0.000 2.399 232 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 232 I C 2.104 178.132 176.117 -0.149 0.000 1.146 232 I CA 0.582 61.795 61.300 -0.145 0.000 1.412 232 I CB -0.130 37.682 38.000 -0.314 0.000 1.076 232 I HN -0.046 nan 8.210 nan 0.000 0.432 233 L N -0.776 120.378 121.223 -0.116 0.000 2.023 233 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 233 L C 2.526 179.366 176.870 -0.051 0.000 1.073 233 L CA 1.475 56.270 54.840 -0.075 0.000 0.745 233 L CB -0.884 41.156 42.059 -0.032 0.000 0.900 233 L HN 0.046 nan 8.230 nan 0.000 0.435 234 V N -0.214 119.671 119.914 -0.048 0.000 2.287 234 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 234 V C 2.649 178.723 176.094 -0.035 0.000 1.053 234 V CA 1.533 63.810 62.300 -0.038 0.000 1.027 234 V CB -0.804 30.994 31.823 -0.042 0.000 0.646 234 V HN 0.383 nan 8.190 nan 0.000 0.447 235 K N 1.079 121.454 120.400 -0.041 0.000 1.991 235 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 235 K C 2.234 178.815 176.600 -0.033 0.000 1.049 235 K CA 2.207 58.474 56.287 -0.035 0.000 0.932 235 K CB -1.674 30.803 32.500 -0.037 0.000 0.717 235 K HN 0.718 nan 8.250 nan 0.000 0.441 236 T N -1.884 112.644 114.554 -0.043 0.000 3.025 236 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 236 T C 1.380 176.066 174.700 -0.023 0.000 1.126 236 T CA 1.101 63.180 62.100 -0.035 0.000 1.105 236 T CB -0.413 68.428 68.868 -0.045 0.000 0.884 236 T HN 0.449 nan 8.240 nan 0.000 0.522 237 G N 1.103 109.889 108.800 -0.022 0.000 2.132 237 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 237 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 237 G C 0.632 175.526 174.900 -0.010 0.000 0.989 237 G CA 0.168 45.259 45.100 -0.015 0.000 0.676 237 G HN 0.596 nan 8.290 nan 0.000 0.522 238 I N 0.956 121.520 120.570 -0.010 0.000 3.111 238 I HA 0.014 4.184 4.170 -0.000 0.000 0.272 238 I C 1.610 177.729 176.117 0.002 0.000 1.268 238 I CA 1.024 62.323 61.300 -0.001 0.000 1.467 238 I CB -0.669 37.333 38.000 0.003 0.000 1.087 238 I HN 0.377 nan 8.210 nan 0.000 0.467 239 T N 0.000 114.552 114.554 -0.004 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658