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 3hct_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPRRIIKETQ RLLAEPVPGI KAEPDESNAR YFHVVIAGPQ DSPFEGGTFK DATA SEQUENCE LELFLPEEYP MAAPKVRFMT KIYHPNVDKL GRICLDILKD KWSPALQIRT DATA SEQUENCE VLLSIQALLS APNPDDPLAN DVAEQWKTNE AQAIETARAW TRLYAMNN 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.896 176.870 0.043 0.000 1.165 4 L CA 0.000 54.861 54.840 0.035 0.000 0.813 4 L CB 0.000 42.079 42.059 0.034 0.000 0.961 5 P HA 0.143 nan 4.420 nan 0.000 0.261 5 P C 0.381 177.719 177.300 0.063 0.000 1.165 5 P CA 0.171 63.306 63.100 0.059 0.000 0.759 5 P CB 0.523 32.271 31.700 0.081 0.000 0.772 6 R N 2.285 122.814 120.500 0.049 0.000 2.117 6 R HA -0.209 4.131 4.340 0.001 0.000 0.243 6 R C 2.240 178.575 176.300 0.059 0.000 1.143 6 R CA 1.674 57.801 56.100 0.046 0.000 0.968 6 R CB -0.266 30.053 30.300 0.032 0.000 0.863 6 R HN 0.457 nan 8.270 nan 0.000 0.444 7 R N 0.981 121.521 120.500 0.068 0.000 2.081 7 R HA -0.126 4.215 4.340 0.001 0.000 0.235 7 R C 2.035 178.413 176.300 0.130 0.000 1.131 7 R CA 1.537 57.688 56.100 0.085 0.000 0.960 7 R CB -0.237 30.109 30.300 0.077 0.000 0.856 7 R HN 0.214 nan 8.270 nan 0.000 0.436 8 I N 0.831 121.495 120.570 0.156 0.000 2.226 8 I HA -0.281 3.890 4.170 0.001 0.000 0.245 8 I C 2.099 178.297 176.117 0.136 0.000 1.100 8 I CA 0.807 62.209 61.300 0.169 0.000 1.374 8 I CB -0.263 37.828 38.000 0.150 0.000 1.057 8 I HN 0.211 nan 8.210 nan 0.000 0.413 9 I N 1.029 121.659 120.570 0.100 0.000 2.163 9 I HA -0.299 3.871 4.170 0.001 0.000 0.243 9 I C 2.520 178.684 176.117 0.078 0.000 1.085 9 I CA 1.674 63.022 61.300 0.079 0.000 1.347 9 I CB -1.177 36.856 38.000 0.055 0.000 1.044 9 I HN 0.261 nan 8.210 nan 0.000 0.408 10 K N 0.813 121.256 120.400 0.071 0.000 2.057 10 K HA -0.182 4.139 4.320 0.001 0.000 0.207 10 K C 2.041 178.681 176.600 0.066 0.000 1.049 10 K CA 1.369 57.692 56.287 0.059 0.000 0.931 10 K CB 0.051 32.580 32.500 0.049 0.000 0.714 10 K HN 0.309 nan 8.250 nan 0.000 0.440 11 E N -0.569 119.681 120.200 0.083 0.000 2.077 11 E HA -0.152 4.199 4.350 0.001 0.000 0.193 11 E C 1.950 178.596 176.600 0.077 0.000 0.989 11 E CA 1.627 58.069 56.400 0.071 0.000 0.800 11 E CB -0.023 29.725 29.700 0.079 0.000 0.746 11 E HN 0.338 nan 8.360 nan 0.000 0.452 12 T N 1.444 116.079 114.554 0.136 0.000 2.708 12 T HA -0.198 4.153 4.350 0.001 0.000 0.266 12 T C 1.889 176.663 174.700 0.123 0.000 1.037 12 T CA 1.324 63.547 62.100 0.205 0.000 1.146 12 T CB -0.223 68.789 68.868 0.241 0.000 0.865 12 T HN 0.212 nan 8.240 nan 0.000 0.435 13 Q N 0.512 120.363 119.800 0.085 0.000 2.096 13 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 13 Q C 2.569 178.598 176.000 0.049 0.000 0.982 13 Q CA 1.281 57.119 55.803 0.058 0.000 0.850 13 Q CB -0.201 28.564 28.738 0.044 0.000 0.901 13 Q HN 0.424 nan 8.270 nan 0.000 0.422 14 R N 0.161 120.689 120.500 0.047 0.000 2.148 14 R HA -0.014 4.326 4.340 0.001 0.000 0.223 14 R C 2.156 178.475 176.300 0.032 0.000 1.088 14 R CA 0.695 56.815 56.100 0.034 0.000 0.985 14 R CB -0.035 30.282 30.300 0.029 0.000 0.880 14 R HN 0.213 nan 8.270 nan 0.000 0.451 15 L N 0.121 121.368 121.223 0.040 0.000 2.156 15 L HA -0.099 4.241 4.340 0.001 0.000 0.208 15 L C 1.989 178.887 176.870 0.046 0.000 1.095 15 L CA 0.957 55.818 54.840 0.034 0.000 0.770 15 L CB -0.140 41.935 42.059 0.027 0.000 0.914 15 L HN 0.208 nan 8.230 nan 0.000 0.439 16 L N -0.972 120.287 121.223 0.059 0.000 2.131 16 L HA -0.086 4.255 4.340 0.001 0.000 0.206 16 L C 2.802 179.692 176.870 0.034 0.000 1.087 16 L CA 0.869 55.739 54.840 0.050 0.000 0.767 16 L CB -0.667 41.423 42.059 0.052 0.000 0.917 16 L HN 0.196 nan 8.230 nan 0.000 0.441 17 A N 0.124 122.963 122.820 0.031 0.000 1.841 17 A HA -0.115 4.205 4.320 0.001 0.000 0.214 17 A C 1.117 178.713 177.584 0.021 0.000 1.195 17 A CA 1.086 53.137 52.037 0.024 0.000 0.611 17 A CB -0.243 18.770 19.000 0.022 0.000 0.835 17 A HN 0.398 nan 8.150 nan 0.000 0.443 18 E N 0.994 121.206 120.200 0.020 0.000 2.400 18 E HA 0.251 4.601 4.350 0.001 0.000 0.232 18 E C -2.653 173.957 176.600 0.017 0.000 0.988 18 E CA -2.145 54.266 56.400 0.017 0.000 0.823 18 E CB 0.897 30.605 29.700 0.014 0.000 1.246 18 E HN 0.452 nan 8.360 nan 0.000 0.441 19 P HA 0.006 nan 4.420 nan 0.000 0.272 19 P C 0.163 177.472 177.300 0.014 0.000 1.223 19 P CA -0.260 62.851 63.100 0.018 0.000 0.784 19 P CB 1.134 32.847 31.700 0.022 0.000 0.923 20 V N 5.140 125.060 119.914 0.010 0.000 2.479 20 V HA 0.077 4.197 4.120 0.001 0.000 0.281 20 V C -1.522 174.582 176.094 0.017 0.000 1.031 20 V CA -1.215 61.091 62.300 0.010 0.000 1.038 20 V CB 0.022 31.847 31.823 0.003 0.000 0.981 20 V HN 0.620 nan 8.190 nan 0.000 0.478 21 P HA 0.049 nan 4.420 nan 0.000 0.262 21 P C 0.900 178.220 177.300 0.032 0.000 1.182 21 P CA 1.287 64.403 63.100 0.026 0.000 0.761 21 P CB 0.616 32.331 31.700 0.026 0.000 0.795 22 G N 2.786 111.608 108.800 0.037 0.000 2.179 22 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 22 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 22 G C 0.017 174.944 174.900 0.045 0.000 0.977 22 G CA -0.081 45.048 45.100 0.049 0.000 0.641 22 G HN 0.551 nan 8.290 nan 0.000 0.533 23 I N 0.394 120.983 120.570 0.031 0.000 2.447 23 I HA 0.416 4.587 4.170 0.001 0.000 0.287 23 I C -0.035 176.094 176.117 0.020 0.000 1.023 23 I CA -0.827 60.486 61.300 0.022 0.000 1.083 23 I CB 2.084 40.088 38.000 0.008 0.000 1.245 23 I HN 0.029 nan 8.210 nan 0.000 0.434 24 K N 5.470 125.883 120.400 0.022 0.000 2.235 24 K HA 0.826 5.146 4.320 0.001 0.000 0.266 24 K C -1.118 175.503 176.600 0.036 0.000 0.980 24 K CA -0.418 55.885 56.287 0.027 0.000 0.849 24 K CB 1.635 34.149 32.500 0.023 0.000 1.098 24 K HN 0.760 nan 8.250 nan 0.000 0.445 25 A N 4.655 127.510 122.820 0.058 0.000 2.476 25 A HA 0.384 4.705 4.320 0.001 0.000 0.280 25 A C -1.450 176.246 177.584 0.187 0.000 1.081 25 A CA -0.754 51.347 52.037 0.107 0.000 0.753 25 A CB 0.939 19.971 19.000 0.054 0.000 1.248 25 A HN 0.808 nan 8.150 nan 0.000 0.424 26 E N 3.323 123.635 120.200 0.187 0.000 2.317 26 E HA 0.530 4.881 4.350 0.001 0.000 0.270 26 E C -2.822 173.695 176.600 -0.137 0.000 0.885 26 E CA -2.138 54.320 56.400 0.098 0.000 0.760 26 E CB 3.039 32.761 29.700 0.036 0.000 1.227 26 E HN 0.492 nan 8.360 nan 0.000 0.434 27 P HA 0.026 nan 4.420 nan 0.000 0.274 27 P C -0.727 176.315 177.300 -0.429 0.000 1.231 27 P CA -0.214 62.357 63.100 -0.880 0.000 0.790 27 P CB 0.732 31.959 31.700 -0.790 0.000 0.951 28 D N 0.261 120.383 120.400 -0.464 0.000 2.382 28 D HA -0.036 4.605 4.640 0.001 0.000 0.245 28 D C 1.311 177.565 176.300 -0.077 0.000 1.120 28 D CA 0.044 53.935 54.000 -0.182 0.000 0.890 28 D CB 0.556 41.282 40.800 -0.123 0.000 1.201 28 D HN 0.394 nan 8.370 nan 0.000 0.433 29 E N 1.316 121.509 120.200 -0.012 0.000 2.265 29 E HA -0.145 4.206 4.350 0.001 0.000 0.196 29 E C 0.837 177.437 176.600 0.000 0.000 0.996 29 E CA 0.826 57.216 56.400 -0.016 0.000 0.832 29 E CB 0.226 29.920 29.700 -0.009 0.000 0.756 29 E HN 0.398 nan 8.360 nan 0.000 0.491 30 S N -0.214 115.506 115.700 0.033 0.000 2.502 30 S HA 0.095 4.565 4.470 0.001 0.000 0.215 30 S C 0.212 174.837 174.600 0.042 0.000 1.009 30 S CA -0.328 57.895 58.200 0.039 0.000 0.908 30 S CB 0.433 63.667 63.200 0.057 0.000 0.801 30 S HN 0.140 nan 8.310 nan 0.000 0.505 31 N N 0.396 119.126 118.700 0.051 0.000 2.549 31 N HA 0.344 5.084 4.740 0.001 0.000 0.290 31 N C -0.145 175.359 175.510 -0.009 0.000 1.122 31 N CA -0.067 53.015 53.050 0.053 0.000 0.885 31 N CB 1.575 40.129 38.487 0.112 0.000 1.455 31 N HN 0.039 nan 8.380 nan 0.000 0.521 32 A N 3.136 125.926 122.820 -0.050 0.000 2.216 32 A HA -0.002 4.318 4.320 0.001 0.000 0.214 32 A C 1.630 179.130 177.584 -0.140 0.000 1.160 32 A CA 0.876 52.827 52.037 -0.144 0.000 0.725 32 A CB -0.047 18.907 19.000 -0.078 0.000 0.784 32 A HN 0.690 nan 8.150 nan 0.000 0.472 33 R N -2.174 118.325 120.500 -0.002 0.000 2.317 33 R HA 0.101 4.442 4.340 0.001 0.000 0.208 33 R C -0.498 175.926 176.300 0.208 0.000 0.914 33 R CA -0.017 56.121 56.100 0.064 0.000 1.060 33 R CB 0.157 30.485 30.300 0.047 0.000 1.015 33 R HN 0.488 nan 8.270 nan 0.000 0.498 34 Y N 0.425 120.684 120.300 -0.069 0.000 2.328 34 Y HA 0.360 4.910 4.550 0.001 0.000 0.337 34 Y C -1.315 174.360 175.900 -0.375 0.000 0.966 34 Y CA -2.219 55.833 58.100 -0.080 0.000 1.136 34 Y CB 0.346 38.741 38.460 -0.108 0.000 1.170 34 Y HN -0.209 nan 8.280 nan 0.000 0.470 35 F N 5.165 124.984 119.950 -0.219 0.000 2.458 35 F HA 0.365 4.893 4.527 0.001 0.000 0.336 35 F C -0.072 175.418 175.800 -0.517 0.000 1.114 35 F CA -0.736 57.040 58.000 -0.373 0.000 0.987 35 F CB 1.102 40.000 39.000 -0.170 0.000 1.130 35 F HN 0.436 nan 8.300 nan 0.000 0.458 36 H N 3.541 122.510 119.070 -0.168 0.000 2.652 36 H HA 0.448 5.004 4.556 0.001 0.000 0.298 36 H C -0.522 174.783 175.328 -0.039 0.000 1.076 36 H CA -0.280 55.669 56.048 -0.164 0.000 1.360 36 H CB 1.401 31.029 29.762 -0.224 0.000 1.421 36 H HN 0.273 nan 8.280 nan 0.000 0.464 37 V N 4.342 124.290 119.914 0.058 0.000 2.628 37 V HA 0.342 4.463 4.120 0.001 0.000 0.306 37 V C -0.035 176.052 176.094 -0.013 0.000 1.045 37 V CA -0.761 61.548 62.300 0.015 0.000 0.905 37 V CB 2.404 34.206 31.823 -0.034 0.000 0.997 37 V HN 0.464 nan 8.190 nan 0.000 0.436 38 V N 5.539 125.449 119.914 -0.007 0.000 2.623 38 V HA 0.544 4.665 4.120 0.001 0.000 0.304 38 V C -0.660 175.444 176.094 0.017 0.000 1.054 38 V CA -0.340 61.960 62.300 -0.001 0.000 0.882 38 V CB 1.898 33.726 31.823 0.008 0.000 1.002 38 V HN 0.685 nan 8.190 nan 0.000 0.424 39 I N 3.658 124.258 120.570 0.050 0.000 2.436 39 I HA 0.683 4.854 4.170 0.001 0.000 0.289 39 I C 0.570 176.816 176.117 0.214 0.000 1.010 39 I CA -0.709 60.648 61.300 0.094 0.000 1.098 39 I CB 1.996 40.023 38.000 0.046 0.000 1.266 39 I HN 0.699 nan 8.210 nan 0.000 0.434 40 A N 4.514 127.435 122.820 0.168 0.000 2.440 40 A HA 0.526 4.846 4.320 0.001 0.000 0.251 40 A C 0.714 178.486 177.584 0.314 0.000 1.089 40 A CA -0.146 52.014 52.037 0.205 0.000 0.779 40 A CB 0.180 19.258 19.000 0.131 0.000 1.022 40 A HN 0.891 nan 8.150 nan 0.000 0.492 41 G N 2.768 111.848 108.800 0.466 0.000 2.313 41 G HA2 0.432 4.393 3.960 0.001 0.000 0.250 41 G HA3 0.432 4.393 3.960 0.001 0.000 0.250 41 G C -2.531 172.571 174.900 0.337 0.000 1.281 41 G CA -0.710 44.730 45.100 0.565 0.000 0.917 41 G HN 0.545 nan 8.290 nan 0.000 0.501 42 P HA -0.016 nan 4.420 nan 0.000 0.261 42 P C 0.205 177.623 177.300 0.196 0.000 1.173 42 P CA 0.081 63.302 63.100 0.202 0.000 0.760 42 P CB 0.544 32.357 31.700 0.188 0.000 0.783 43 Q N 3.034 122.921 119.800 0.144 0.000 2.349 43 Q HA -0.027 4.314 4.340 0.001 0.000 0.287 43 Q C 0.582 176.650 176.000 0.114 0.000 1.044 43 Q CA 1.411 57.285 55.803 0.119 0.000 0.918 43 Q CB -0.216 28.575 28.738 0.089 0.000 1.242 43 Q HN 0.429 nan 8.270 nan 0.000 0.405 44 D N -0.318 120.142 120.400 0.100 0.000 2.792 44 D HA -0.176 4.464 4.640 0.001 0.000 0.192 44 D C -0.532 175.826 176.300 0.098 0.000 1.007 44 D CA 1.551 55.601 54.000 0.084 0.000 1.020 44 D CB -1.575 39.269 40.800 0.073 0.000 1.089 44 D HN 0.576 nan 8.370 nan 0.000 0.438 45 S N -0.393 115.393 115.700 0.144 0.000 2.672 45 S HA 0.577 5.047 4.470 0.001 0.000 0.276 45 S C -1.569 173.085 174.600 0.091 0.000 1.207 45 S CA -0.782 57.520 58.200 0.170 0.000 1.002 45 S CB 2.573 65.968 63.200 0.324 0.000 0.998 45 S HN -0.142 nan 8.310 nan 0.000 0.542 46 P HA -0.012 nan 4.420 nan 0.000 0.231 46 P C 0.341 177.482 177.300 -0.265 0.000 1.158 46 P CA 0.909 63.861 63.100 -0.247 0.000 0.763 46 P CB -0.266 31.192 31.700 -0.404 0.000 0.805 47 F N -0.079 120.020 119.950 0.248 0.000 2.727 47 F HA 0.234 4.762 4.527 0.001 0.000 0.302 47 F C 1.261 177.285 175.800 0.372 0.000 1.097 47 F CA -0.695 57.529 58.000 0.372 0.000 1.330 47 F CB -0.447 38.717 39.000 0.274 0.000 1.084 47 F HN -0.102 nan 8.300 nan 0.000 0.578 48 E N 0.701 121.109 120.200 0.347 0.000 2.481 48 E HA 0.231 4.582 4.350 0.001 0.000 0.263 48 E C 1.423 178.152 176.600 0.216 0.000 0.992 48 E CA 1.031 57.586 56.400 0.257 0.000 0.938 48 E CB 0.303 30.100 29.700 0.162 0.000 0.933 48 E HN 0.467 nan 8.360 nan 0.000 0.453 49 G N 2.487 111.394 108.800 0.178 0.000 2.225 49 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 49 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 49 G C 0.378 175.333 174.900 0.091 0.000 0.988 49 G CA 0.015 45.185 45.100 0.116 0.000 0.625 49 G HN 0.896 nan 8.290 nan 0.000 0.527 50 G N -0.839 108.046 108.800 0.143 0.000 2.437 50 G HA2 0.608 4.569 3.960 0.001 0.000 0.319 50 G HA3 0.608 4.569 3.960 0.001 0.000 0.319 50 G C -0.503 174.264 174.900 -0.222 0.000 1.158 50 G CA 0.466 45.514 45.100 -0.088 0.000 0.899 50 G HN 0.531 nan 8.290 nan 0.000 0.502 51 T N 0.967 115.251 114.554 -0.451 0.000 2.786 51 T HA 0.497 4.848 4.350 0.001 0.000 0.283 51 T C -1.138 173.255 174.700 -0.511 0.000 0.992 51 T CA 0.011 61.939 62.100 -0.286 0.000 0.954 51 T CB 0.528 69.321 68.868 -0.126 0.000 0.934 51 T HN 0.260 nan 8.240 nan 0.000 0.440 52 F N 3.071 123.072 119.950 0.084 0.000 2.467 52 F HA 0.485 5.012 4.527 0.001 0.000 0.336 52 F C 0.704 176.451 175.800 -0.087 0.000 1.123 52 F CA -1.239 56.803 58.000 0.069 0.000 0.964 52 F CB 1.358 40.448 39.000 0.151 0.000 1.136 52 F HN 0.068 nan 8.300 nan 0.000 0.447 53 K N 4.507 124.941 120.400 0.056 0.000 2.156 53 K HA 0.750 5.071 4.320 0.001 0.000 0.271 53 K C -1.089 175.413 176.600 -0.163 0.000 0.995 53 K CA -0.669 55.595 56.287 -0.038 0.000 0.890 53 K CB 2.142 34.651 32.500 0.015 0.000 1.073 53 K HN 0.462 nan 8.250 nan 0.000 0.454 54 L N 0.876 122.000 121.223 -0.165 0.000 2.415 54 L HA 0.410 4.751 4.340 0.001 0.000 0.256 54 L C -0.334 176.520 176.870 -0.027 0.000 1.010 54 L CA -0.626 54.104 54.840 -0.184 0.000 0.826 54 L CB 1.926 43.780 42.059 -0.342 0.000 1.405 54 L HN 0.500 nan 8.230 nan 0.000 0.410 55 E N 1.685 121.904 120.200 0.033 0.000 2.199 55 E HA 0.659 5.009 4.350 0.001 0.000 0.269 55 E C -1.464 175.207 176.600 0.119 0.000 0.899 55 E CA -0.725 55.754 56.400 0.133 0.000 0.772 55 E CB 3.106 32.954 29.700 0.246 0.000 1.155 55 E HN 0.421 nan 8.360 nan 0.000 0.408 56 L N 3.888 125.205 121.223 0.157 0.000 2.362 56 L HA 0.601 4.942 4.340 0.001 0.000 0.275 56 L C -1.634 175.398 176.870 0.269 0.000 0.998 56 L CA -0.858 54.057 54.840 0.125 0.000 0.820 56 L CB 1.038 43.098 42.059 0.001 0.000 1.270 56 L HN 0.494 nan 8.230 nan 0.000 0.415 57 F N 5.584 125.539 119.950 0.010 0.000 2.507 57 F HA 0.574 5.102 4.527 0.001 0.000 0.325 57 F C -1.502 174.240 175.800 -0.097 0.000 1.116 57 F CA -0.906 57.093 58.000 -0.003 0.000 0.930 57 F CB 1.505 40.474 39.000 -0.052 0.000 1.146 57 F HN 0.260 nan 8.300 nan 0.000 0.447 58 L N 8.623 129.340 121.223 -0.843 0.000 2.259 58 L HA 0.396 4.737 4.340 0.001 0.000 0.288 58 L C -2.099 174.018 176.870 -1.255 0.000 1.051 58 L CA -1.932 52.370 54.840 -0.897 0.000 0.824 58 L CB 0.782 42.466 42.059 -0.625 0.000 1.206 58 L HN 0.453 nan 8.230 nan 0.000 0.429 59 P HA -0.004 nan 4.420 nan 0.000 0.271 59 P C 0.372 177.531 177.300 -0.235 0.000 1.233 59 P CA -0.356 62.404 63.100 -0.568 0.000 0.789 59 P CB 0.644 32.224 31.700 -0.199 0.000 0.951 60 E N 0.921 121.078 120.200 -0.073 0.000 2.209 60 E HA -0.232 4.118 4.350 0.001 0.000 0.196 60 E C 0.578 177.189 176.600 0.018 0.000 0.993 60 E CA 1.461 57.859 56.400 -0.003 0.000 0.819 60 E CB -0.487 29.235 29.700 0.037 0.000 0.745 60 E HN 0.402 nan 8.360 nan 0.000 0.477 61 E N 0.301 120.511 120.200 0.016 0.000 2.481 61 E HA -0.010 4.341 4.350 0.001 0.000 0.195 61 E C -0.177 176.451 176.600 0.048 0.000 1.047 61 E CA -0.005 56.411 56.400 0.027 0.000 0.867 61 E CB -0.401 29.311 29.700 0.019 0.000 0.858 61 E HN 0.333 nan 8.360 nan 0.000 0.513 62 Y N 3.029 123.280 120.300 -0.081 0.000 2.903 62 Y HA -0.047 4.503 4.550 0.000 0.000 0.338 62 Y C -1.345 174.564 175.900 0.016 0.000 1.265 62 Y CA -1.327 56.739 58.100 -0.056 0.000 1.532 62 Y CB 0.754 39.136 38.460 -0.129 0.000 1.293 62 Y HN 0.004 nan 8.280 nan 0.000 0.609 63 P HA -0.039 nan 4.420 nan 0.000 0.257 63 P C 0.773 178.067 177.300 -0.010 0.000 1.281 63 P CA 0.526 63.164 63.100 -0.770 0.000 0.826 63 P CB 0.276 31.508 31.700 -0.780 0.000 1.237 64 M N -0.198 119.410 119.600 0.013 0.000 2.319 64 M HA 0.092 4.573 4.480 0.001 0.000 0.265 64 M C 1.160 177.571 176.300 0.184 0.000 1.068 64 M CA 0.371 55.734 55.300 0.105 0.000 1.118 64 M CB -0.985 31.640 32.600 0.041 0.000 1.395 64 M HN -0.082 nan 8.290 nan 0.000 0.435 65 A N 0.057 122.923 122.820 0.077 0.000 2.350 65 A HA 0.775 5.095 4.320 0.001 0.000 0.324 65 A C -0.156 177.165 177.584 -0.438 0.000 1.118 65 A CA -0.666 51.329 52.037 -0.071 0.000 0.783 65 A CB 0.730 19.698 19.000 -0.053 0.000 1.236 65 A HN 0.311 nan 8.150 nan 0.000 0.457 66 A N 2.632 124.938 122.820 -0.857 0.000 2.425 66 A HA 0.593 4.914 4.320 0.001 0.000 0.242 66 A C -2.425 174.726 177.584 -0.722 0.000 1.077 66 A CA -0.937 50.238 52.037 -1.437 0.000 0.781 66 A CB -0.623 17.819 19.000 -0.930 0.000 1.020 66 A HN 0.568 nan 8.150 nan 0.000 0.494 67 P HA 0.188 nan 4.420 nan 0.000 0.272 67 P C -0.696 176.444 177.300 -0.267 0.000 1.230 67 P CA -0.108 62.724 63.100 -0.448 0.000 0.788 67 P CB 0.460 31.899 31.700 -0.435 0.000 0.949 68 K N 1.350 121.676 120.400 -0.123 0.000 2.185 68 K HA 0.515 4.836 4.320 0.001 0.000 0.269 68 K C -0.797 175.815 176.600 0.021 0.000 0.987 68 K CA -0.574 55.715 56.287 0.002 0.000 0.865 68 K CB 1.309 33.906 32.500 0.162 0.000 1.090 68 K HN 0.160 nan 8.250 nan 0.000 0.450 69 V N 2.825 122.742 119.914 0.005 0.000 2.638 69 V HA 0.482 4.602 4.120 0.001 0.000 0.306 69 V C -0.262 175.853 176.094 0.035 0.000 1.052 69 V CA -1.004 61.303 62.300 0.012 0.000 0.885 69 V CB 2.209 34.020 31.823 -0.021 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.424 70 R N 3.167 123.695 120.500 0.047 0.000 2.513 70 R HA 0.510 4.851 4.340 0.001 0.000 0.301 70 R C -1.610 174.745 176.300 0.092 0.000 0.968 70 R CA -0.623 55.523 56.100 0.077 0.000 0.872 70 R CB 1.433 31.772 30.300 0.065 0.000 1.177 70 R HN 0.642 nan 8.270 nan 0.000 0.444 71 F N 5.721 125.676 119.950 0.008 0.000 2.444 71 F HA 0.093 4.621 4.527 0.001 0.000 0.360 71 F C 1.026 176.853 175.800 0.044 0.000 1.106 71 F CA -0.327 57.683 58.000 0.017 0.000 1.170 71 F CB 0.994 39.982 39.000 -0.020 0.000 1.113 71 F HN 0.575 nan 8.300 nan 0.000 0.521 72 M N 1.987 121.709 119.600 0.202 0.000 2.325 72 M HA 0.030 4.511 4.480 0.001 0.000 0.265 72 M C 0.948 177.389 176.300 0.234 0.000 1.094 72 M CA 0.656 56.062 55.300 0.177 0.000 1.161 72 M CB -1.106 31.555 32.600 0.102 0.000 1.358 72 M HN 0.251 nan 8.290 nan 0.000 0.446 73 T N 2.751 117.503 114.554 0.330 0.000 2.888 73 T HA 0.049 4.400 4.350 0.001 0.000 0.301 73 T C 0.432 175.378 174.700 0.410 0.000 1.001 73 T CA -0.145 62.170 62.100 0.359 0.000 1.147 73 T CB 0.687 69.830 68.868 0.459 0.000 0.931 73 T HN 0.128 nan 8.240 nan 0.000 0.541 74 K N 3.664 124.177 120.400 0.188 0.000 2.447 74 K HA 0.315 4.635 4.320 0.001 0.000 0.281 74 K C -0.541 176.319 176.600 0.433 0.000 1.031 74 K CA 0.040 56.383 56.287 0.095 0.000 1.019 74 K CB 0.206 32.421 32.500 -0.475 0.000 0.918 74 K HN 0.568 nan 8.250 nan 0.000 0.476 75 I N 4.058 124.923 120.570 0.492 0.000 2.802 75 I HA 0.191 4.362 4.170 0.001 0.000 0.298 75 I C -1.720 174.789 176.117 0.653 0.000 1.176 75 I CA -1.103 60.565 61.300 0.612 0.000 1.025 75 I CB 1.561 39.574 38.000 0.022 0.000 1.243 75 I HN 0.667 nan 8.210 nan 0.000 0.424 76 Y N 7.086 127.674 120.300 0.481 0.000 2.804 76 Y HA 0.426 4.976 4.550 0.001 0.000 0.330 76 Y C -0.884 175.186 175.900 0.285 0.000 1.092 76 Y CA -0.027 58.071 58.100 -0.003 0.000 1.315 76 Y CB -0.221 37.917 38.460 -0.536 0.000 1.188 76 Y HN 0.432 nan 8.280 nan 0.000 0.512 77 H N 5.814 124.763 119.070 -0.201 0.000 2.894 77 H HA 0.320 4.876 4.556 0.001 0.000 0.367 77 H C -2.410 172.636 175.328 -0.470 0.000 1.144 77 H CA -2.309 53.516 56.048 -0.372 0.000 1.180 77 H CB 2.948 32.460 29.762 -0.417 0.000 1.758 77 H HN 0.260 nan 8.280 nan 0.000 0.541 78 P HA -0.027 nan 4.420 nan 0.000 0.218 78 P C 0.158 177.393 177.300 -0.108 0.000 1.149 78 P CA 1.218 64.119 63.100 -0.333 0.000 0.817 78 P CB 0.413 31.820 31.700 -0.487 0.000 0.785 79 N N -1.484 117.284 118.700 0.114 0.000 2.322 79 N HA 0.095 4.836 4.740 0.001 0.000 0.194 79 N C -0.717 174.716 175.510 -0.129 0.000 1.126 79 N CA 0.091 53.127 53.050 -0.023 0.000 0.845 79 N CB 0.322 38.792 38.487 -0.029 0.000 0.976 79 N HN -0.050 nan 8.380 nan 0.000 0.475 80 V N 1.445 121.260 119.914 -0.164 0.000 2.443 80 V HA 0.209 4.329 4.120 0.001 0.000 0.293 80 V C -0.493 175.529 176.094 -0.121 0.000 1.021 80 V CA -1.126 61.041 62.300 -0.222 0.000 0.848 80 V CB 1.341 32.858 31.823 -0.510 0.000 0.998 80 V HN 0.169 nan 8.190 nan 0.000 0.424 81 D N 3.912 124.276 120.400 -0.060 0.000 2.451 81 D HA 0.202 4.843 4.640 0.001 0.000 0.259 81 D C 1.027 177.337 176.300 0.017 0.000 1.201 81 D CA -0.722 53.267 54.000 -0.018 0.000 1.028 81 D CB 0.943 41.740 40.800 -0.006 0.000 1.095 81 D HN 0.220 nan 8.370 nan 0.000 0.539 82 K N -0.581 119.845 120.400 0.043 0.000 2.211 82 K HA 0.072 4.392 4.320 0.001 0.000 0.203 82 K C 1.486 178.113 176.600 0.044 0.000 1.050 82 K CA 1.055 57.380 56.287 0.063 0.000 0.945 82 K CB -0.521 32.021 32.500 0.070 0.000 0.732 82 K HN 0.538 nan 8.250 nan 0.000 0.451 83 L N -0.560 120.683 121.223 0.033 0.000 2.627 83 L HA 0.155 4.495 4.340 0.001 0.000 0.233 83 L C 0.987 177.883 176.870 0.043 0.000 1.144 83 L CA 0.434 55.292 54.840 0.030 0.000 0.892 83 L CB -0.374 41.697 42.059 0.020 0.000 1.039 83 L HN 0.538 nan 8.230 nan 0.000 0.442 84 G N 0.721 109.554 108.800 0.055 0.000 2.168 84 G HA2 -0.348 3.612 3.960 0.001 0.000 0.263 84 G HA3 -0.348 3.612 3.960 0.001 0.000 0.263 84 G C 0.566 175.521 174.900 0.092 0.000 0.977 84 G CA 0.272 45.431 45.100 0.098 0.000 0.659 84 G HN 0.444 nan 8.290 nan 0.000 0.533 85 R N 0.243 120.769 120.500 0.044 0.000 2.543 85 R HA 0.505 4.846 4.340 0.001 0.000 0.277 85 R C 0.099 176.408 176.300 0.015 0.000 1.074 85 R CA -0.268 55.850 56.100 0.031 0.000 1.076 85 R CB 0.102 30.410 30.300 0.013 0.000 0.993 85 R HN 0.296 nan 8.270 nan 0.000 0.459 86 I N 4.063 124.646 120.570 0.022 0.000 2.354 86 I HA 0.159 4.329 4.170 0.001 0.000 0.292 86 I C -0.044 176.063 176.117 -0.017 0.000 0.989 86 I CA -0.832 60.465 61.300 -0.004 0.000 1.188 86 I CB 1.754 39.774 38.000 0.033 0.000 1.342 86 I HN 0.612 nan 8.210 nan 0.000 0.457 87 C N 8.524 127.802 119.300 -0.037 0.000 2.158 87 C HA 0.504 4.965 4.460 0.001 0.000 0.350 87 C C -0.186 174.791 174.990 -0.022 0.000 1.064 87 C CA -0.320 58.683 59.018 -0.025 0.000 1.507 87 C CB -1.341 26.381 27.740 -0.030 0.000 1.934 87 C HN 0.673 nan 8.230 nan 0.000 0.479 88 L N 7.268 128.488 121.223 -0.005 0.000 2.406 88 L HA 0.377 4.717 4.340 0.001 0.000 0.272 88 L C 1.191 178.078 176.870 0.029 0.000 0.980 88 L CA -0.376 54.468 54.840 0.007 0.000 0.831 88 L CB 1.454 43.519 42.059 0.009 0.000 1.253 88 L HN 0.760 nan 8.230 nan 0.000 0.406 89 D N 4.436 124.855 120.400 0.031 0.000 2.126 89 D HA -0.283 4.357 4.640 0.001 0.000 0.190 89 D C 1.549 177.899 176.300 0.083 0.000 1.001 89 D CA 2.278 56.305 54.000 0.044 0.000 0.841 89 D CB -0.238 40.581 40.800 0.031 0.000 0.949 89 D HN 0.712 nan 8.370 nan 0.000 0.446 90 I N -2.379 118.255 120.570 0.106 0.000 3.241 90 I HA -0.012 4.158 4.170 0.001 0.000 0.280 90 I C 1.954 178.244 176.117 0.288 0.000 1.320 90 I CA 0.581 62.002 61.300 0.202 0.000 1.413 90 I CB -0.314 37.806 38.000 0.200 0.000 1.060 90 I HN -0.061 nan 8.210 nan 0.000 0.500 91 L N 0.037 121.346 121.223 0.143 0.000 2.616 91 L HA 0.239 4.579 4.340 0.001 0.000 0.229 91 L C 1.861 178.755 176.870 0.040 0.000 1.110 91 L CA 0.254 55.129 54.840 0.059 0.000 0.884 91 L CB 0.022 42.087 42.059 0.010 0.000 1.115 91 L HN 0.237 nan 8.230 nan 0.000 0.481 92 K N -0.490 119.955 120.400 0.075 0.000 2.506 92 K HA 0.143 4.464 4.320 0.001 0.000 0.237 92 K C 0.736 177.385 176.600 0.080 0.000 1.276 92 K CA 0.068 56.388 56.287 0.056 0.000 0.753 92 K CB 0.287 32.809 32.500 0.036 0.000 1.627 92 K HN -0.004 nan 8.250 nan 0.000 0.397 93 D N 1.217 121.663 120.400 0.076 0.000 2.338 93 D HA 0.012 4.653 4.640 0.001 0.000 0.208 93 D C 0.673 177.023 176.300 0.083 0.000 0.997 93 D CA 0.614 54.656 54.000 0.070 0.000 0.880 93 D CB 0.418 41.244 40.800 0.043 0.000 0.980 93 D HN 0.074 nan 8.370 nan 0.000 0.509 94 K N 0.561 121.018 120.400 0.094 0.000 2.570 94 K HA 0.072 4.393 4.320 0.001 0.000 0.210 94 K C 0.238 176.896 176.600 0.097 0.000 1.048 94 K CA -0.438 55.891 56.287 0.069 0.000 1.167 94 K CB 0.573 33.095 32.500 0.037 0.000 0.892 94 K HN 0.182 nan 8.250 nan 0.000 0.480 95 W N 1.690 122.985 121.300 -0.008 0.000 2.184 95 W HA 0.209 4.870 4.660 0.001 0.000 0.338 95 W C -0.419 176.088 176.519 -0.021 0.000 1.257 95 W CA 0.330 57.669 57.345 -0.010 0.000 1.243 95 W CB 1.333 30.792 29.460 -0.001 0.000 1.122 95 W HN -0.021 nan 8.180 nan 0.000 0.585 96 S N 4.725 119.679 115.700 -1.242 0.000 2.541 96 S HA 0.407 4.877 4.470 0.001 0.000 0.271 96 S C -2.218 171.693 174.600 -1.149 0.000 1.133 96 S CA -1.326 56.365 58.200 -0.847 0.000 0.876 96 S CB 2.198 65.096 63.200 -0.503 0.000 1.105 96 S HN 0.250 nan 8.310 nan 0.000 0.470 97 P HA 0.120 nan 4.420 nan 0.000 0.228 97 P C 0.943 178.038 177.300 -0.343 0.000 1.151 97 P CA 0.944 63.857 63.100 -0.312 0.000 0.770 97 P CB 0.044 31.652 31.700 -0.153 0.000 0.786 98 A N -1.199 121.389 122.820 -0.387 0.000 2.123 98 A HA 0.050 4.370 4.320 0.001 0.000 0.214 98 A C 1.054 178.450 177.584 -0.315 0.000 1.152 98 A CA 0.351 52.221 52.037 -0.279 0.000 0.728 98 A CB -0.787 18.080 19.000 -0.222 0.000 0.814 98 A HN 0.111 nan 8.150 nan 0.000 0.464 99 L N 0.108 120.992 121.223 -0.565 0.000 2.453 99 L HA 0.265 4.606 4.340 0.001 0.000 0.261 99 L C 0.319 177.077 176.870 -0.186 0.000 1.179 99 L CA -0.168 54.374 54.840 -0.497 0.000 0.813 99 L CB 0.544 42.072 42.059 -0.884 0.000 1.110 99 L HN 0.435 nan 8.230 nan 0.000 0.466 100 Q N 0.406 120.248 119.800 0.070 0.000 2.668 100 Q HA 0.382 4.723 4.340 0.001 0.000 0.298 100 Q C 0.859 177.017 176.000 0.263 0.000 1.071 100 Q CA -0.935 55.013 55.803 0.243 0.000 0.789 100 Q CB 2.250 31.051 28.738 0.105 0.000 1.497 100 Q HN 0.473 nan 8.270 nan 0.000 0.460 101 I N 0.371 121.033 120.570 0.153 0.000 2.208 101 I HA -0.304 3.867 4.170 0.001 0.000 0.245 101 I C 2.560 178.654 176.117 -0.039 0.000 1.097 101 I CA 1.420 62.694 61.300 -0.043 0.000 1.363 101 I CB -0.290 37.539 38.000 -0.286 0.000 1.051 101 I HN 0.608 nan 8.210 nan 0.000 0.413 102 R N 0.667 121.155 120.500 -0.020 0.000 2.091 102 R HA -0.180 4.161 4.340 0.001 0.000 0.238 102 R C 2.262 178.565 176.300 0.006 0.000 1.136 102 R CA 2.221 58.311 56.100 -0.017 0.000 0.959 102 R CB -0.310 29.986 30.300 -0.007 0.000 0.856 102 R HN 0.321 nan 8.270 nan 0.000 0.437 103 T N 0.255 114.831 114.554 0.035 0.000 2.684 103 T HA -0.120 4.230 4.350 0.001 0.000 0.267 103 T C 1.876 176.611 174.700 0.058 0.000 1.036 103 T CA 1.520 63.646 62.100 0.043 0.000 1.148 103 T CB -0.256 68.643 68.868 0.051 0.000 0.863 103 T HN 0.043 nan 8.240 nan 0.000 0.436 104 V N 1.298 121.266 119.914 0.090 0.000 2.295 104 V HA -0.119 4.001 4.120 0.001 0.000 0.246 104 V C 2.509 178.606 176.094 0.004 0.000 1.049 104 V CA 1.276 63.615 62.300 0.065 0.000 1.024 104 V CB -0.719 31.134 31.823 0.049 0.000 0.648 104 V HN 0.282 nan 8.190 nan 0.000 0.447 105 L N -0.676 120.532 121.223 -0.024 0.000 1.989 105 L HA -0.182 4.159 4.340 0.001 0.000 0.211 105 L C 2.283 179.140 176.870 -0.021 0.000 1.071 105 L CA 1.840 56.656 54.840 -0.040 0.000 0.749 105 L CB -1.060 40.967 42.059 -0.053 0.000 0.890 105 L HN 0.234 nan 8.230 nan 0.000 0.431 106 L N -1.621 119.597 121.223 -0.008 0.000 2.083 106 L HA -0.228 4.113 4.340 0.001 0.000 0.209 106 L C 2.693 179.563 176.870 0.001 0.000 1.083 106 L CA 1.441 56.281 54.840 -0.000 0.000 0.752 106 L CB -0.550 41.511 42.059 0.004 0.000 0.899 106 L HN 0.320 nan 8.230 nan 0.000 0.433 107 S N 0.074 115.777 115.700 0.005 0.000 2.383 107 S HA -0.112 4.359 4.470 0.001 0.000 0.227 107 S C 1.953 176.547 174.600 -0.009 0.000 1.026 107 S CA 0.956 59.159 58.200 0.006 0.000 0.981 107 S CB -0.156 63.058 63.200 0.023 0.000 0.818 107 S HN 0.312 nan 8.310 nan 0.000 0.472 108 I N 1.159 121.717 120.570 -0.019 0.000 2.315 108 I HA -0.162 4.009 4.170 0.001 0.000 0.248 108 I C 2.802 178.890 176.117 -0.050 0.000 1.117 108 I CA 1.378 62.654 61.300 -0.040 0.000 1.404 108 I CB -0.437 37.534 38.000 -0.048 0.000 1.071 108 I HN 0.469 nan 8.210 nan 0.000 0.419 109 Q N 1.227 121.009 119.800 -0.031 0.000 2.084 109 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 109 Q C 2.297 178.294 176.000 -0.005 0.000 0.978 109 Q CA 1.984 57.777 55.803 -0.016 0.000 0.844 109 Q CB -0.064 28.677 28.738 0.004 0.000 0.898 109 Q HN 0.545 nan 8.270 nan 0.000 0.426 110 A N 0.565 123.385 122.820 0.001 0.000 1.930 110 A HA -0.145 4.176 4.320 0.001 0.000 0.217 110 A C 1.948 179.541 177.584 0.015 0.000 1.175 110 A CA 1.036 53.082 52.037 0.015 0.000 0.627 110 A CB -0.614 18.394 19.000 0.013 0.000 0.815 110 A HN 0.470 nan 8.150 nan 0.000 0.443 111 L N -0.081 121.133 121.223 -0.014 0.000 2.127 111 L HA -0.112 4.229 4.340 0.001 0.000 0.211 111 L C 2.179 179.077 176.870 0.046 0.000 1.089 111 L CA 1.542 56.372 54.840 -0.017 0.000 0.757 111 L CB -0.426 41.570 42.059 -0.105 0.000 0.899 111 L HN 0.421 nan 8.230 nan 0.000 0.434 112 L N -1.879 119.312 121.223 -0.053 0.000 2.201 112 L HA -0.130 4.211 4.340 0.001 0.000 0.212 112 L C 2.284 179.252 176.870 0.163 0.000 1.105 112 L CA 1.033 55.823 54.840 -0.083 0.000 0.775 112 L CB -0.516 41.387 42.059 -0.260 0.000 0.913 112 L HN 0.186 nan 8.230 nan 0.000 0.440 113 S N -0.702 115.075 115.700 0.128 0.000 2.458 113 S HA 0.183 4.653 4.470 0.001 0.000 0.223 113 S C 1.011 175.690 174.600 0.131 0.000 1.019 113 S CA 0.594 58.887 58.200 0.156 0.000 0.937 113 S CB 0.238 63.503 63.200 0.109 0.000 0.788 113 S HN 0.356 nan 8.310 nan 0.000 0.511 114 A N 2.418 125.292 122.820 0.090 0.000 3.030 114 A HA 0.596 4.916 4.320 0.001 0.000 0.335 114 A C -2.973 174.610 177.584 -0.002 0.000 1.089 114 A CA -1.482 50.585 52.037 0.049 0.000 0.807 114 A CB 0.179 19.201 19.000 0.037 0.000 1.099 114 A HN 0.085 nan 8.150 nan 0.000 0.474 115 P HA 0.030 nan 4.420 nan 0.000 0.265 115 P C -0.219 176.924 177.300 -0.263 0.000 1.187 115 P CA 0.392 63.272 63.100 -0.367 0.000 0.766 115 P CB 0.429 31.505 31.700 -1.041 0.000 0.820 116 N N 3.590 122.173 118.700 -0.194 0.000 2.936 116 N HA 0.185 4.926 4.740 0.001 0.000 0.243 116 N C -1.856 173.562 175.510 -0.152 0.000 1.149 116 N CA -2.224 50.751 53.050 -0.126 0.000 0.914 116 N CB 0.327 38.780 38.487 -0.058 0.000 1.179 116 N HN 0.179 nan 8.380 nan 0.000 0.502 117 P HA -0.000 nan 4.420 nan 0.000 0.247 117 P C -0.157 177.110 177.300 -0.055 0.000 1.225 117 P CA 0.315 63.338 63.100 -0.128 0.000 0.768 117 P CB 0.218 31.872 31.700 -0.076 0.000 1.020 118 D N 1.106 121.479 120.400 -0.046 0.000 2.977 118 D HA 0.038 4.678 4.640 0.001 0.000 0.241 118 D C -0.627 175.658 176.300 -0.024 0.000 1.206 118 D CA 0.064 54.050 54.000 -0.024 0.000 0.902 118 D CB -0.748 40.042 40.800 -0.018 0.000 1.131 118 D HN 0.027 nan 8.370 nan 0.000 0.447 119 D N -0.000 120.382 120.400 -0.030 0.000 2.181 119 D HA 0.191 4.832 4.640 0.001 0.000 0.248 119 D C -1.120 175.170 176.300 -0.016 0.000 1.020 119 D CA -1.669 52.316 54.000 -0.026 0.000 0.891 119 D CB 1.448 42.226 40.800 -0.038 0.000 1.187 119 D HN 0.070 nan 8.370 nan 0.000 0.443 120 P HA -0.048 nan 4.420 nan 0.000 0.236 120 P C 0.379 177.676 177.300 -0.005 0.000 1.172 120 P CA 0.617 63.713 63.100 -0.006 0.000 0.759 120 P CB 0.689 32.386 31.700 -0.004 0.000 0.843 121 L N -2.697 118.520 121.223 -0.010 0.000 1.433 121 L HA 0.405 4.745 4.340 0.001 0.000 0.079 121 L C 0.471 177.331 176.870 -0.018 0.000 1.532 121 L CA 1.372 56.207 54.840 -0.008 0.000 1.090 121 L CB -1.140 40.917 42.059 -0.003 0.000 2.182 121 L HN -0.120 nan 8.230 nan 0.000 0.440 122 A N 1.772 124.578 122.820 -0.024 0.000 2.798 122 A HA -0.217 4.104 4.320 0.001 0.000 0.282 122 A C 0.590 178.150 177.584 -0.040 0.000 1.464 122 A CA 1.251 53.263 52.037 -0.042 0.000 0.844 122 A CB -2.510 16.451 19.000 -0.065 0.000 1.006 122 A HN 0.976 nan 8.150 nan 0.000 0.577 123 N N -2.232 116.458 118.700 -0.016 0.000 5.393 123 N HA -0.210 4.530 4.740 0.001 0.000 0.330 123 N C -0.340 175.170 175.510 0.000 0.000 0.915 123 N CA 1.074 54.123 53.050 -0.001 0.000 1.070 123 N CB -1.129 37.360 38.487 0.004 0.000 0.848 123 N HN 0.815 nan 8.380 nan 0.000 0.486 124 D N 0.537 120.950 120.400 0.021 0.000 3.008 124 D HA 0.437 5.078 4.640 0.001 0.000 0.242 124 D C 0.651 176.966 176.300 0.024 0.000 1.222 124 D CA 0.114 54.135 54.000 0.036 0.000 0.883 124 D CB -0.285 40.553 40.800 0.065 0.000 1.110 124 D HN 0.331 nan 8.370 nan 0.000 0.455 125 V N -0.096 119.792 119.914 -0.044 0.000 3.350 125 V HA 0.225 4.345 4.120 0.001 0.000 0.246 125 V C 2.131 178.200 176.094 -0.043 0.000 1.363 125 V CA 0.630 62.837 62.300 -0.154 0.000 1.162 125 V CB 0.134 31.726 31.823 -0.386 0.000 0.947 125 V HN 0.317 nan 8.190 nan 0.000 0.454 126 A N 0.550 123.346 122.820 -0.040 0.000 1.855 126 A HA -0.184 4.137 4.320 0.001 0.000 0.215 126 A C 2.007 179.626 177.584 0.059 0.000 1.191 126 A CA 1.969 53.998 52.037 -0.013 0.000 0.613 126 A CB -0.393 18.585 19.000 -0.036 0.000 0.829 126 A HN 0.576 nan 8.150 nan 0.000 0.442 127 E N -0.427 119.799 120.200 0.042 0.000 2.150 127 E HA -0.180 4.170 4.350 0.001 0.000 0.193 127 E C 2.151 178.790 176.600 0.065 0.000 0.985 127 E CA 1.030 57.459 56.400 0.048 0.000 0.814 127 E CB -0.147 29.571 29.700 0.031 0.000 0.752 127 E HN 0.538 nan 8.360 nan 0.000 0.466 128 Q N -0.205 119.643 119.800 0.079 0.000 2.167 128 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 128 Q C 1.781 177.820 176.000 0.065 0.000 0.970 128 Q CA 0.825 56.672 55.803 0.073 0.000 0.855 128 Q CB -0.320 28.490 28.738 0.119 0.000 0.911 128 Q HN 0.505 nan 8.270 nan 0.000 0.438 129 W N 2.460 123.729 121.300 -0.051 0.000 2.518 129 W HA -0.096 4.565 4.660 0.001 0.000 0.273 129 W C 1.707 178.196 176.519 -0.050 0.000 1.247 129 W CA 1.528 58.835 57.345 -0.063 0.000 1.288 129 W CB 0.338 29.727 29.460 -0.119 0.000 1.107 129 W HN 0.268 nan 8.180 nan 0.000 0.586 130 K N -0.845 119.657 120.400 0.170 0.000 2.141 130 K HA -0.008 4.313 4.320 0.001 0.000 0.202 130 K C 1.272 177.893 176.600 0.034 0.000 1.045 130 K CA 1.655 58.001 56.287 0.098 0.000 0.971 130 K CB -1.048 31.498 32.500 0.078 0.000 0.795 130 K HN -0.081 nan 8.250 nan 0.000 0.459 131 T N -1.247 113.321 114.554 0.024 0.000 3.240 131 T HA 0.282 4.633 4.350 0.001 0.000 0.248 131 T C -0.007 174.682 174.700 -0.019 0.000 0.929 131 T CA -0.522 61.579 62.100 0.002 0.000 0.939 131 T CB -0.359 68.514 68.868 0.008 0.000 1.114 131 T HN 0.362 nan 8.240 nan 0.000 0.558 132 N N 0.002 118.674 118.700 -0.047 0.000 3.514 132 N HA -0.066 4.675 4.740 0.001 0.000 0.141 132 N C 0.515 175.927 175.510 -0.162 0.000 1.024 132 N CA 0.279 53.280 53.050 -0.082 0.000 2.902 132 N CB -0.431 38.021 38.487 -0.058 0.000 1.202 132 N HN 0.422 nan 8.380 nan 0.000 0.789 133 E N 0.594 120.682 120.200 -0.186 0.000 2.136 133 E HA -0.307 4.043 4.350 0.001 0.000 0.208 133 E C 1.586 177.949 176.600 -0.394 0.000 1.035 133 E CA 1.978 58.169 56.400 -0.349 0.000 0.838 133 E CB -0.038 29.533 29.700 -0.215 0.000 0.748 133 E HN 0.475 nan 8.360 nan 0.000 0.459 134 A N 0.564 123.237 122.820 -0.244 0.000 1.908 134 A HA -0.297 4.024 4.320 0.001 0.000 0.218 134 A C 2.110 179.547 177.584 -0.245 0.000 1.181 134 A CA 2.004 53.911 52.037 -0.216 0.000 0.627 134 A CB -0.662 18.254 19.000 -0.140 0.000 0.818 134 A HN 0.458 nan 8.150 nan 0.000 0.445 135 Q N -0.921 118.743 119.800 -0.227 0.000 2.049 135 Q HA -0.011 4.330 4.340 0.001 0.000 0.198 135 Q C 2.266 178.082 176.000 -0.307 0.000 0.971 135 Q CA 1.356 57.028 55.803 -0.218 0.000 0.833 135 Q CB -0.353 28.292 28.738 -0.155 0.000 0.896 135 Q HN 0.588 nan 8.270 nan 0.000 0.434 136 A N 0.968 123.578 122.820 -0.351 0.000 1.892 136 A HA -0.226 4.095 4.320 0.001 0.000 0.218 136 A C 2.012 179.208 177.584 -0.646 0.000 1.188 136 A CA 1.659 53.466 52.037 -0.384 0.000 0.631 136 A CB -0.889 17.816 19.000 -0.491 0.000 0.822 136 A HN 0.511 nan 8.150 nan 0.000 0.447 137 I N -0.988 119.089 120.570 -0.822 0.000 2.163 137 I HA -0.248 3.923 4.170 0.001 0.000 0.243 137 I C 2.551 178.434 176.117 -0.390 0.000 1.085 137 I CA 1.866 62.766 61.300 -0.667 0.000 1.347 137 I CB -0.325 37.377 38.000 -0.496 0.000 1.044 137 I HN 0.353 nan 8.210 nan 0.000 0.408 138 E N 0.620 120.627 120.200 -0.322 0.000 2.204 138 E HA -0.156 4.194 4.350 0.001 0.000 0.194 138 E C 2.015 178.467 176.600 -0.246 0.000 0.989 138 E CA 1.440 57.703 56.400 -0.228 0.000 0.824 138 E CB -0.083 29.507 29.700 -0.183 0.000 0.756 138 E HN 0.343 nan 8.360 nan 0.000 0.477 139 T N -0.374 113.952 114.554 -0.381 0.000 2.857 139 T HA -0.012 4.338 4.350 0.001 0.000 0.266 139 T C 1.791 176.186 174.700 -0.508 0.000 1.048 139 T CA 1.067 62.836 62.100 -0.552 0.000 1.139 139 T CB -0.277 67.953 68.868 -1.064 0.000 0.874 139 T HN 0.299 nan 8.240 nan 0.000 0.455 140 A N 1.724 124.348 122.820 -0.325 0.000 1.969 140 A HA -0.063 4.258 4.320 0.001 0.000 0.218 140 A C 2.372 179.964 177.584 0.013 0.000 1.169 140 A CA 1.013 53.040 52.037 -0.016 0.000 0.635 140 A CB -0.375 18.633 19.000 0.014 0.000 0.810 140 A HN 0.126 nan 8.150 nan 0.000 0.445 141 R N -0.229 120.214 120.500 -0.094 0.000 2.066 141 R HA -0.047 4.294 4.340 0.001 0.000 0.232 141 R C 2.400 178.740 176.300 0.067 0.000 1.131 141 R CA 1.560 57.645 56.100 -0.025 0.000 0.955 141 R CB -0.967 29.287 30.300 -0.076 0.000 0.851 141 R HN 0.483 nan 8.270 nan 0.000 0.432 142 A N -0.520 122.330 122.820 0.049 0.000 1.898 142 A HA -0.163 4.157 4.320 0.001 0.000 0.216 142 A C 1.888 179.591 177.584 0.200 0.000 1.181 142 A CA 1.137 53.228 52.037 0.090 0.000 0.620 142 A CB -0.830 18.212 19.000 0.070 0.000 0.819 142 A HN 0.374 nan 8.150 nan 0.000 0.442 143 W N 0.680 121.990 121.300 0.016 0.000 2.374 143 W HA -0.048 4.612 4.660 0.001 0.000 0.288 143 W C 2.554 179.187 176.519 0.191 0.000 1.218 143 W CA 1.518 58.939 57.345 0.127 0.000 1.245 143 W CB -1.234 28.469 29.460 0.406 0.000 1.126 143 W HN 0.289 nan 8.180 nan 0.000 0.545 144 T N 0.046 114.883 114.554 0.472 0.000 2.674 144 T HA -0.191 4.159 4.350 0.001 0.000 0.265 144 T C 1.853 176.655 174.700 0.170 0.000 1.039 144 T CA 1.727 64.076 62.100 0.415 0.000 1.150 144 T CB -0.256 68.866 68.868 0.425 0.000 0.864 144 T HN 0.126 nan 8.240 nan 0.000 0.427 145 R N 0.523 121.077 120.500 0.091 0.000 2.115 145 R HA 0.112 4.452 4.340 0.001 0.000 0.230 145 R C 2.400 178.651 176.300 -0.082 0.000 1.111 145 R CA 0.819 56.922 56.100 0.006 0.000 0.976 145 R CB -0.419 29.880 30.300 -0.002 0.000 0.870 145 R HN 0.366 nan 8.270 nan 0.000 0.445 146 L N -0.870 120.226 121.223 -0.211 0.000 2.179 146 L HA -0.077 4.264 4.340 0.001 0.000 0.208 146 L C 1.137 177.704 176.870 -0.505 0.000 1.096 146 L CA 1.112 55.649 54.840 -0.505 0.000 0.779 146 L CB 0.084 41.558 42.059 -0.975 0.000 0.922 146 L HN 0.194 nan 8.230 nan 0.000 0.443 147 Y N -2.301 118.019 120.300 0.032 0.000 2.425 147 Y HA 0.367 4.917 4.550 0.001 0.000 0.261 147 Y C 1.489 177.390 175.900 0.002 0.000 1.084 147 Y CA -0.143 57.965 58.100 0.014 0.000 1.248 147 Y CB 0.122 38.594 38.460 0.020 0.000 1.270 147 Y HN -0.068 nan 8.280 nan 0.000 0.524 148 A N -0.102 122.776 122.820 0.096 0.000 2.637 148 A HA 0.403 4.724 4.320 0.001 0.000 0.293 148 A C 0.695 178.199 177.584 -0.134 0.000 1.216 148 A CA -0.076 51.882 52.037 -0.130 0.000 0.956 148 A CB -0.277 18.410 19.000 -0.522 0.000 1.174 148 A HN 0.129 nan 8.150 nan 0.000 0.525 149 M N 0.371 119.943 119.600 -0.047 0.000 2.685 149 M HA 0.233 4.713 4.480 0.001 0.000 0.355 149 M C 0.013 176.297 176.300 -0.027 0.000 1.197 149 M CA -0.158 55.120 55.300 -0.037 0.000 0.947 149 M CB -1.752 30.836 32.600 -0.019 0.000 1.346 149 M HN 0.588 nan 8.290 nan 0.000 0.516 150 N N 1.617 120.300 118.700 -0.028 0.000 1.275 150 N HA -0.251 4.490 4.740 0.001 0.000 0.130 150 N C -0.372 175.134 175.510 -0.006 0.000 0.862 150 N CA 0.850 53.890 53.050 -0.016 0.000 0.908 150 N CB -0.541 37.935 38.487 -0.018 0.000 1.078 150 N HN 0.398 nan 8.380 nan 0.000 0.600 151 N N 0.000 118.696 118.700 -0.006 0.000 1.763 151 N HA 0.000 4.741 4.740 0.001 0.000 0.220 151 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 151 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667