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 2anu_1_B DATA FIRST_RESID 5 DATA SEQUENCE TEWLLCDFHV HTNXSDGHLP LGEVVDLFGK HGVDVVSITD HIVDRRTLEQ DATA SEQUENCE RKRNGEPLGA ITEDKFQDYL KRLWREQKRA WEEYGXILIP GVEITNNTDL DATA SEQUENCE YHIVAVDVKE YVDPSLPVEE IVEKLKEQNA LVIAAHPDRK XXXXXXXXWY DATA SEQUENCE LWANXERFKD TFDAWEIANR DDLFNSVGVK KYRYVANSDF HELWHVYSWK DATA SEQUENCE TLVKSEKNIE AIKEAIRKNT DVAIYLXRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.651 174.700 -0.082 0.000 1.109 5 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 5 T CB 0.000 68.779 68.868 -0.148 0.000 0.612 6 E N 1.904 122.072 120.200 -0.054 0.000 2.259 6 E HA 0.669 5.018 4.350 -0.001 0.000 0.257 6 E C -1.077 175.499 176.600 -0.042 0.000 0.998 6 E CA -1.377 55.031 56.400 0.014 0.000 0.866 6 E CB 1.376 31.120 29.700 0.073 0.000 1.220 6 E HN 0.578 nan 8.360 nan 0.000 0.415 7 W N 1.096 122.410 121.300 0.024 0.000 2.335 7 W HA 0.347 5.006 4.660 -0.001 0.000 0.306 7 W C -0.585 175.938 176.519 0.006 0.000 1.216 7 W CA -0.418 56.940 57.345 0.022 0.000 1.237 7 W CB 0.641 30.112 29.460 0.018 0.000 1.243 7 W HN 0.253 nan 8.180 nan 0.000 0.493 8 L N 4.846 126.182 121.223 0.188 0.000 2.325 8 L HA 0.455 4.795 4.340 -0.001 0.000 0.278 8 L C -0.347 176.582 176.870 0.098 0.000 1.023 8 L CA -1.375 53.532 54.840 0.113 0.000 0.811 8 L CB 0.973 43.080 42.059 0.079 0.000 1.249 8 L HN 0.151 nan 8.230 nan 0.000 0.431 9 L N 2.923 124.162 121.223 0.027 0.000 2.276 9 L HA 0.457 4.797 4.340 -0.001 0.000 0.286 9 L C -0.673 176.178 176.870 -0.031 0.000 1.061 9 L CA 0.232 55.062 54.840 -0.017 0.000 0.807 9 L CB 0.626 42.635 42.059 -0.084 0.000 1.177 9 L HN 0.662 nan 8.230 nan 0.000 0.429 10 C N 3.039 122.301 119.300 -0.063 0.000 2.802 10 C HA 0.667 5.126 4.460 -0.001 0.000 0.307 10 C C -0.791 174.021 174.990 -0.296 0.000 1.222 10 C CA -0.970 57.869 59.018 -0.298 0.000 1.580 10 C CB 1.961 29.356 27.740 -0.575 0.000 2.119 10 C HN 0.768 nan 8.230 nan 0.000 0.479 11 D N 0.077 120.223 120.400 -0.423 0.000 2.602 11 D HA 0.417 5.057 4.640 -0.001 0.000 0.245 11 D C -0.712 175.429 176.300 -0.265 0.000 1.325 11 D CA -0.378 53.521 54.000 -0.167 0.000 0.952 11 D CB 0.740 41.624 40.800 0.140 0.000 1.317 11 D HN 0.414 nan 8.370 nan 0.000 0.577 12 F N 1.571 121.599 119.950 0.129 0.000 2.660 12 F HA 0.214 4.740 4.527 -0.001 0.000 0.302 12 F C 0.826 176.686 175.800 0.101 0.000 1.103 12 F CA -0.091 57.959 58.000 0.083 0.000 1.340 12 F CB 0.148 39.199 39.000 0.085 0.000 1.048 12 F HN 0.421 nan 8.300 nan 0.000 0.551 13 H N 0.136 119.266 119.070 0.099 0.000 3.021 13 H HA 0.582 5.137 4.556 -0.001 0.000 0.293 13 H C -1.819 173.460 175.328 -0.082 0.000 1.244 13 H CA -0.389 55.666 56.048 0.013 0.000 1.596 13 H CB 0.803 30.645 29.762 0.133 0.000 1.720 13 H HN -0.151 nan 8.280 nan 0.000 0.537 14 V N 4.997 124.826 119.914 -0.142 0.000 2.777 14 V HA 0.272 4.392 4.120 -0.001 0.000 0.306 14 V C -0.671 175.199 176.094 -0.374 0.000 1.112 14 V CA -0.842 61.321 62.300 -0.228 0.000 0.917 14 V CB 2.002 33.585 31.823 -0.400 0.000 1.018 14 V HN 0.741 nan 8.190 nan 0.000 0.426 15 H N 1.894 120.950 119.070 -0.023 0.000 2.621 15 H HA 0.762 5.317 4.556 -0.001 0.000 0.360 15 H C -0.163 175.191 175.328 0.043 0.000 1.163 15 H CA -0.285 55.711 56.048 -0.087 0.000 1.194 15 H CB 2.661 32.191 29.762 -0.386 0.000 1.649 15 H HN 0.797 nan 8.280 nan 0.000 0.532 16 T N -0.905 113.751 114.554 0.171 0.000 2.883 16 T HA 0.238 4.588 4.350 -0.001 0.000 0.284 16 T C 0.514 175.305 174.700 0.152 0.000 1.041 16 T CA -1.102 61.091 62.100 0.155 0.000 1.007 16 T CB 1.372 70.307 68.868 0.111 0.000 1.220 16 T HN 0.671 nan 8.240 nan 0.000 0.552 20 D N 2.196 122.719 120.400 0.205 0.000 2.513 20 D HA 0.345 4.984 4.640 -0.001 0.000 0.222 20 D C 0.781 177.239 176.300 0.263 0.000 1.210 20 D CA 0.434 54.553 54.000 0.199 0.000 0.825 20 D CB 0.006 40.916 40.800 0.185 0.000 1.037 20 D HN 0.714 nan 8.370 nan 0.000 0.506 21 G N -0.508 108.411 108.800 0.197 0.000 2.572 21 G HA2 0.084 4.043 3.960 -0.001 0.000 0.261 21 G HA3 0.084 4.043 3.960 -0.001 0.000 0.261 21 G C 0.383 175.434 174.900 0.252 0.000 1.197 21 G CA -0.475 44.739 45.100 0.190 0.000 0.870 21 G HN 0.241 nan 8.290 nan 0.000 0.548 22 H N -0.532 118.550 119.070 0.020 0.000 2.502 22 H HA 0.133 4.688 4.556 -0.001 0.000 0.283 22 H C 0.409 175.760 175.328 0.039 0.000 1.015 22 H CA 0.281 56.331 56.048 0.003 0.000 1.298 22 H CB 0.266 29.976 29.762 -0.087 0.000 1.411 22 H HN 0.034 nan 8.280 nan 0.000 0.556 23 L N 1.379 122.724 121.223 0.203 0.000 2.354 23 L HA 0.356 4.696 4.340 -0.001 0.000 0.269 23 L C -2.357 174.594 176.870 0.135 0.000 1.005 23 L CA -2.437 52.504 54.840 0.168 0.000 0.819 23 L CB 2.081 44.272 42.059 0.220 0.000 1.311 23 L HN -0.127 nan 8.230 nan 0.000 0.423 24 P HA -0.002 nan 4.420 nan 0.000 0.269 24 P C 0.584 177.922 177.300 0.064 0.000 1.215 24 P CA -0.406 62.738 63.100 0.075 0.000 0.780 24 P CB 0.885 32.621 31.700 0.059 0.000 0.898 25 L N 3.501 124.750 121.223 0.045 0.000 2.021 25 L HA -0.176 4.164 4.340 -0.001 0.000 0.215 25 L C 2.392 179.269 176.870 0.011 0.000 1.074 25 L CA 2.902 57.751 54.840 0.015 0.000 0.760 25 L CB -1.731 40.327 42.059 -0.002 0.000 0.889 25 L HN 0.561 nan 8.230 nan 0.000 0.433 26 G N -1.525 107.291 108.800 0.027 0.000 2.440 26 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 26 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 26 G C 1.497 176.430 174.900 0.055 0.000 1.154 26 G CA 0.942 46.066 45.100 0.041 0.000 0.767 26 G HN 0.481 nan 8.290 nan 0.000 0.552 27 E N 0.299 120.534 120.200 0.058 0.000 2.072 27 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 27 E C 2.626 179.263 176.600 0.061 0.000 0.982 27 E CA 0.779 57.222 56.400 0.072 0.000 0.803 27 E CB -0.436 29.316 29.700 0.086 0.000 0.755 27 E HN 0.188 nan 8.360 nan 0.000 0.453 28 V N -0.040 119.895 119.914 0.036 0.000 2.332 28 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 28 V C 2.423 178.477 176.094 -0.066 0.000 1.055 28 V CA 1.637 63.909 62.300 -0.047 0.000 1.038 28 V CB -0.506 31.241 31.823 -0.127 0.000 0.651 28 V HN 0.182 nan 8.190 nan 0.000 0.450 29 V N 0.136 120.017 119.914 -0.056 0.000 2.295 29 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 29 V C 2.303 178.376 176.094 -0.035 0.000 1.049 29 V CA 2.243 64.523 62.300 -0.033 0.000 1.024 29 V CB -0.713 31.130 31.823 0.034 0.000 0.648 29 V HN 0.558 nan 8.190 nan 0.000 0.447 30 D N -0.273 120.147 120.400 0.033 0.000 2.117 30 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 30 D C 1.977 178.199 176.300 -0.131 0.000 0.987 30 D CA 1.139 55.144 54.000 0.007 0.000 0.829 30 D CB -0.242 40.632 40.800 0.123 0.000 0.961 30 D HN 0.334 nan 8.370 nan 0.000 0.460 31 L N -0.121 121.089 121.223 -0.021 0.000 1.976 31 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 31 L C 2.143 178.990 176.870 -0.038 0.000 1.071 31 L CA 1.568 56.412 54.840 0.006 0.000 0.746 31 L CB -0.736 41.332 42.059 0.015 0.000 0.890 31 L HN -0.115 nan 8.230 nan 0.000 0.432 32 F N -0.018 119.775 119.950 -0.262 0.000 2.134 32 F HA -0.039 4.487 4.527 -0.001 0.000 0.299 32 F C 2.445 178.071 175.800 -0.290 0.000 1.097 32 F CA 1.427 59.269 58.000 -0.263 0.000 1.264 32 F CB -1.398 37.422 39.000 -0.301 0.000 1.001 32 F HN 0.194 nan 8.300 nan 0.000 0.479 33 G N -0.117 108.480 108.800 -0.339 0.000 2.459 33 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 33 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 33 G C 1.685 176.186 174.900 -0.665 0.000 1.183 33 G CA 0.865 45.470 45.100 -0.824 0.000 0.776 33 G HN 0.269 nan 8.290 nan 0.000 0.552 34 K N -0.504 119.550 120.400 -0.576 0.000 2.362 34 K HA -0.023 4.297 4.320 -0.001 0.000 0.200 34 K C 1.620 178.045 176.600 -0.291 0.000 1.046 34 K CA 0.725 56.831 56.287 -0.302 0.000 0.952 34 K CB -0.088 32.278 32.500 -0.224 0.000 0.753 34 K HN 0.456 nan 8.250 nan 0.000 0.466 35 H N -1.043 117.907 119.070 -0.200 0.000 2.519 35 H HA 0.159 4.714 4.556 -0.001 0.000 0.289 35 H C 0.797 176.057 175.328 -0.114 0.000 1.040 35 H CA 0.407 56.363 56.048 -0.153 0.000 1.165 35 H CB 0.714 30.322 29.762 -0.257 0.000 1.462 35 H HN 0.342 nan 8.280 nan 0.000 0.555 36 G N 0.438 109.217 108.800 -0.035 0.000 2.143 36 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.248 36 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.248 36 G C 0.087 174.981 174.900 -0.009 0.000 0.991 36 G CA 0.322 45.412 45.100 -0.017 0.000 0.689 36 G HN 0.248 nan 8.290 nan 0.000 0.522 37 V N 1.111 121.019 119.914 -0.009 0.000 2.521 37 V HA 0.197 4.316 4.120 -0.001 0.000 0.286 37 V C 1.253 177.359 176.094 0.019 0.000 1.034 37 V CA 0.477 62.787 62.300 0.018 0.000 1.045 37 V CB 1.303 33.185 31.823 0.099 0.000 0.974 37 V HN 0.292 nan 8.190 nan 0.000 0.480 38 D N 2.891 123.301 120.400 0.016 0.000 2.240 38 D HA 0.068 4.707 4.640 -0.001 0.000 0.206 38 D C 0.199 176.528 176.300 0.048 0.000 0.963 38 D CA 1.009 55.034 54.000 0.041 0.000 0.863 38 D CB 0.784 41.613 40.800 0.048 0.000 0.973 38 D HN 0.381 nan 8.370 nan 0.000 0.501 39 V N 1.083 120.990 119.914 -0.011 0.000 2.668 39 V HA 0.382 4.502 4.120 -0.001 0.000 0.304 39 V C -0.628 175.376 176.094 -0.149 0.000 1.071 39 V CA -0.878 61.392 62.300 -0.050 0.000 0.894 39 V CB 2.902 34.686 31.823 -0.064 0.000 1.008 39 V HN -0.170 nan 8.190 nan 0.000 0.425 40 V N 3.575 123.412 119.914 -0.128 0.000 2.925 40 V HA 0.850 4.970 4.120 -0.001 0.000 0.311 40 V C -0.647 175.359 176.094 -0.146 0.000 1.104 40 V CA -0.031 62.140 62.300 -0.215 0.000 0.954 40 V CB 2.639 34.268 31.823 -0.322 0.000 1.022 40 V HN 0.942 nan 8.190 nan 0.000 0.427 41 S N 6.189 121.813 115.700 -0.126 0.000 2.502 41 S HA 0.659 5.128 4.470 -0.001 0.000 0.304 41 S C -0.848 173.690 174.600 -0.103 0.000 1.097 41 S CA -0.768 57.415 58.200 -0.028 0.000 1.045 41 S CB 0.992 64.279 63.200 0.146 0.000 1.019 41 S HN 0.633 nan 8.310 nan 0.000 0.481 42 I N 5.176 125.682 120.570 -0.107 0.000 2.337 42 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 42 I C 0.813 176.919 176.117 -0.018 0.000 1.046 42 I CA -0.046 61.188 61.300 -0.111 0.000 1.324 42 I CB 0.386 38.317 38.000 -0.116 0.000 1.409 42 I HN 0.782 nan 8.210 nan 0.000 0.494 43 T N 0.856 115.360 114.554 -0.083 0.000 3.444 43 T HA 0.313 4.662 4.350 -0.001 0.000 0.265 43 T C -0.014 174.598 174.700 -0.147 0.000 1.537 43 T CA -0.859 61.197 62.100 -0.075 0.000 1.530 43 T CB 0.097 68.885 68.868 -0.134 0.000 0.958 43 T HN 0.308 nan 8.240 nan 0.000 0.684 44 D N 2.081 122.507 120.400 0.043 0.000 2.362 44 D HA 0.103 4.742 4.640 -0.001 0.000 0.242 44 D C 0.433 176.743 176.300 0.016 0.000 1.132 44 D CA -0.045 53.989 54.000 0.056 0.000 0.907 44 D CB 0.620 41.420 40.800 -0.000 0.000 1.195 44 D HN 0.488 nan 8.370 nan 0.000 0.429 45 H N 1.243 120.396 119.070 0.138 0.000 2.803 45 H HA 0.194 4.750 4.556 -0.001 0.000 0.330 45 H C 0.326 175.660 175.328 0.011 0.000 1.057 45 H CA 0.065 56.158 56.048 0.075 0.000 1.458 45 H CB 0.558 30.347 29.762 0.045 0.000 1.470 45 H HN 0.286 nan 8.280 nan 0.000 0.560 46 I N 0.250 120.900 120.570 0.134 0.000 2.525 46 I HA 0.563 4.732 4.170 -0.001 0.000 0.301 46 I C -0.452 175.699 176.117 0.056 0.000 0.992 46 I CA -0.940 60.417 61.300 0.096 0.000 1.162 46 I CB 1.784 39.814 38.000 0.049 0.000 1.332 46 I HN 0.095 nan 8.210 nan 0.000 0.458 47 V N 3.964 123.908 119.914 0.050 0.000 2.823 47 V HA 0.259 4.379 4.120 -0.001 0.000 0.312 47 V C -0.481 175.616 176.094 0.004 0.000 1.072 47 V CA -0.657 61.644 62.300 0.002 0.000 0.937 47 V CB 2.125 33.939 31.823 -0.015 0.000 1.013 47 V HN 0.986 nan 8.190 nan 0.000 0.430 48 D N 3.220 123.601 120.400 -0.031 0.000 2.400 48 D HA -0.023 4.617 4.640 -0.001 0.000 0.238 48 D C 0.867 177.161 176.300 -0.011 0.000 1.157 48 D CA -0.409 53.574 54.000 -0.027 0.000 0.889 48 D CB 1.300 42.058 40.800 -0.069 0.000 1.199 48 D HN 0.393 nan 8.370 nan 0.000 0.436 49 R N 1.541 122.042 120.500 0.001 0.000 2.096 49 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 49 R C 2.448 178.741 176.300 -0.011 0.000 1.127 49 R CA 1.644 57.746 56.100 0.003 0.000 0.968 49 R CB -0.397 29.909 30.300 0.009 0.000 0.861 49 R HN 0.646 nan 8.270 nan 0.000 0.440 50 R N -0.855 119.633 120.500 -0.021 0.000 2.080 50 R HA -0.127 4.213 4.340 -0.001 0.000 0.236 50 R C 1.736 178.020 176.300 -0.027 0.000 1.137 50 R CA 2.330 58.414 56.100 -0.026 0.000 0.943 50 R CB -0.587 29.692 30.300 -0.036 0.000 0.846 50 R HN 0.245 nan 8.270 nan 0.000 0.431 51 T N 1.492 116.026 114.554 -0.033 0.000 2.684 51 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 51 T C 1.707 176.391 174.700 -0.026 0.000 1.036 51 T CA 1.445 63.525 62.100 -0.034 0.000 1.148 51 T CB -0.260 68.583 68.868 -0.043 0.000 0.863 51 T HN 0.175 nan 8.240 nan 0.000 0.436 52 L N 0.849 122.060 121.223 -0.020 0.000 2.046 52 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 52 L C 2.380 179.244 176.870 -0.011 0.000 1.077 52 L CA 1.793 56.625 54.840 -0.013 0.000 0.747 52 L CB -0.306 41.751 42.059 -0.003 0.000 0.896 52 L HN 0.252 nan 8.230 nan 0.000 0.432 53 E N -1.421 118.772 120.200 -0.012 0.000 2.158 53 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 53 E C 2.128 178.721 176.600 -0.011 0.000 0.982 53 E CA 0.523 56.916 56.400 -0.011 0.000 0.823 53 E CB 0.002 29.696 29.700 -0.010 0.000 0.766 53 E HN 0.555 nan 8.360 nan 0.000 0.468 54 Q N 0.478 120.269 119.800 -0.014 0.000 2.135 54 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 54 Q C 2.019 178.012 176.000 -0.012 0.000 0.981 54 Q CA 1.327 57.121 55.803 -0.014 0.000 0.856 54 Q CB 0.135 28.862 28.738 -0.019 0.000 0.902 54 Q HN 0.154 nan 8.270 nan 0.000 0.425 55 R N -0.178 120.315 120.500 -0.012 0.000 2.062 55 R HA -0.031 4.309 4.340 -0.001 0.000 0.226 55 R C 2.285 178.581 176.300 -0.006 0.000 1.125 55 R CA 0.906 57.000 56.100 -0.010 0.000 0.966 55 R CB -0.065 30.228 30.300 -0.012 0.000 0.861 55 R HN 0.049 nan 8.270 nan 0.000 0.433 56 K N 0.849 121.245 120.400 -0.006 0.000 2.052 56 K HA -0.259 4.061 4.320 -0.001 0.000 0.215 56 K C 2.202 178.799 176.600 -0.004 0.000 1.053 56 K CA 2.243 58.528 56.287 -0.005 0.000 0.934 56 K CB -0.132 32.365 32.500 -0.005 0.000 0.717 56 K HN 0.214 nan 8.250 nan 0.000 0.450 57 R N -0.030 120.467 120.500 -0.005 0.000 2.153 57 R HA 0.011 4.351 4.340 -0.001 0.000 0.218 57 R C 1.142 177.440 176.300 -0.004 0.000 1.072 57 R CA 1.285 57.382 56.100 -0.005 0.000 0.990 57 R CB -0.165 30.131 30.300 -0.006 0.000 0.889 57 R HN 0.105 nan 8.270 nan 0.000 0.452 58 N N 0.722 119.419 118.700 -0.004 0.000 2.398 58 N HA 0.040 4.780 4.740 -0.001 0.000 0.188 58 N C 0.533 176.042 175.510 -0.001 0.000 1.122 58 N CA 0.976 54.025 53.050 -0.003 0.000 0.866 58 N CB 0.936 39.421 38.487 -0.004 0.000 0.970 58 N HN 0.566 nan 8.380 nan 0.000 0.462 59 G N 1.348 110.148 108.800 -0.001 0.000 2.203 59 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.263 59 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.263 59 G C -0.131 174.769 174.900 0.001 0.000 1.012 59 G CA 0.257 45.357 45.100 0.000 0.000 0.749 59 G HN 0.415 nan 8.290 nan 0.000 0.512 60 E N 0.975 121.175 120.200 0.000 0.000 2.349 60 E HA 0.402 4.752 4.350 -0.001 0.000 0.265 60 E C -1.857 174.745 176.600 0.002 0.000 1.064 60 E CA -1.607 54.794 56.400 0.001 0.000 0.886 60 E CB 0.841 30.541 29.700 -0.001 0.000 1.036 60 E HN 0.217 nan 8.360 nan 0.000 0.413 61 P HA -0.023 nan 4.420 nan 0.000 0.271 61 P C 0.379 177.681 177.300 0.004 0.000 1.216 61 P CA 0.247 63.351 63.100 0.007 0.000 0.776 61 P CB 0.709 32.417 31.700 0.013 0.000 0.881 62 L N 1.609 122.836 121.223 0.005 0.000 2.131 62 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 62 L C 1.860 178.728 176.870 -0.002 0.000 1.092 62 L CA 1.311 56.152 54.840 0.001 0.000 0.759 62 L CB -1.254 40.809 42.059 0.006 0.000 0.903 62 L HN 0.727 nan 8.230 nan 0.000 0.435 63 G N 0.363 109.171 108.800 0.013 0.000 2.283 63 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.280 63 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.280 63 G C 0.113 175.034 174.900 0.035 0.000 1.029 63 G CA 0.454 45.568 45.100 0.023 0.000 0.840 63 G HN 0.727 nan 8.290 nan 0.000 0.505 64 A N -1.435 121.409 122.820 0.041 0.000 2.610 64 A HA 0.788 5.107 4.320 -0.001 0.000 0.291 64 A C -0.572 177.029 177.584 0.029 0.000 1.086 64 A CA -0.686 51.385 52.037 0.057 0.000 0.677 64 A CB 1.002 20.028 19.000 0.044 0.000 1.278 64 A HN 0.757 nan 8.150 nan 0.000 0.414 65 I N 1.901 122.478 120.570 0.012 0.000 2.342 65 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 65 I C 1.040 177.202 176.117 0.075 0.000 1.010 65 I CA -0.078 61.222 61.300 0.001 0.000 1.308 65 I CB 1.826 39.745 38.000 -0.134 0.000 1.400 65 I HN 0.746 nan 8.210 nan 0.000 0.488 66 T N 0.684 115.266 114.554 0.045 0.000 2.882 66 T HA 0.144 4.494 4.350 -0.001 0.000 0.287 66 T C 0.971 175.638 174.700 -0.054 0.000 1.014 66 T CA -0.623 61.478 62.100 0.002 0.000 1.049 66 T CB 1.379 70.237 68.868 -0.016 0.000 1.001 66 T HN 0.743 nan 8.240 nan 0.000 0.525 67 E N 0.385 120.422 120.200 -0.273 0.000 2.118 67 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 67 E C 1.198 177.652 176.600 -0.243 0.000 0.992 67 E CA 1.448 57.474 56.400 -0.623 0.000 0.804 67 E CB -0.116 29.014 29.700 -0.950 0.000 0.741 67 E HN 0.689 nan 8.360 nan 0.000 0.458 68 D N 0.123 120.444 120.400 -0.132 0.000 2.178 68 D HA -0.106 4.534 4.640 -0.001 0.000 0.201 68 D C 1.199 177.504 176.300 0.008 0.000 0.980 68 D CA 1.081 55.050 54.000 -0.051 0.000 0.842 68 D CB 0.088 40.866 40.800 -0.037 0.000 0.948 68 D HN 0.164 nan 8.370 nan 0.000 0.472 69 K N -0.962 119.460 120.400 0.036 0.000 2.358 69 K HA 0.072 4.391 4.320 -0.001 0.000 0.197 69 K C 1.257 177.929 176.600 0.119 0.000 1.025 69 K CA -0.376 55.948 56.287 0.061 0.000 1.104 69 K CB 0.322 32.848 32.500 0.044 0.000 0.855 69 K HN 0.018 nan 8.250 nan 0.000 0.531 70 F N 2.408 122.364 119.950 0.010 0.000 2.171 70 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 70 F C 2.404 178.265 175.800 0.102 0.000 1.090 70 F CA 1.596 59.655 58.000 0.098 0.000 1.293 70 F CB 0.168 39.244 39.000 0.126 0.000 1.013 70 F HN -0.004 nan 8.300 nan 0.000 0.486 71 Q N 0.601 120.456 119.800 0.092 0.000 2.046 71 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 71 Q C 1.839 177.731 176.000 -0.181 0.000 0.975 71 Q CA 2.077 57.860 55.803 -0.033 0.000 0.836 71 Q CB -0.554 28.234 28.738 0.083 0.000 0.896 71 Q HN 0.322 nan 8.270 nan 0.000 0.428 72 D N -1.093 119.257 120.400 -0.085 0.000 2.144 72 D HA -0.180 4.460 4.640 -0.001 0.000 0.199 72 D C 1.591 177.788 176.300 -0.171 0.000 0.984 72 D CA 1.099 55.040 54.000 -0.098 0.000 0.834 72 D CB -0.406 40.379 40.800 -0.024 0.000 0.955 72 D HN 0.364 nan 8.370 nan 0.000 0.465 73 Y N 1.489 121.605 120.300 -0.307 0.000 2.114 73 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 73 Y C 2.129 177.689 175.900 -0.567 0.000 1.143 73 Y CA 1.417 59.290 58.100 -0.380 0.000 1.135 73 Y CB -0.553 37.678 38.460 -0.382 0.000 0.980 73 Y HN -0.088 nan 8.280 nan 0.000 0.499 74 L N 0.273 120.883 121.223 -1.022 0.000 2.083 74 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 74 L C 2.577 178.390 176.870 -1.762 0.000 1.083 74 L CA 1.475 55.450 54.840 -1.443 0.000 0.752 74 L CB -0.592 40.668 42.059 -1.332 0.000 0.899 74 L HN 0.189 nan 8.230 nan 0.000 0.433 75 K N 0.049 119.703 120.400 -1.244 0.000 2.063 75 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 75 K C 2.239 178.647 176.600 -0.320 0.000 1.048 75 K CA 1.308 57.247 56.287 -0.579 0.000 0.928 75 K CB -0.175 32.218 32.500 -0.178 0.000 0.713 75 K HN 0.330 nan 8.250 nan 0.000 0.442 76 R N 0.678 120.969 120.500 -0.349 0.000 2.081 76 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 76 R C 2.445 178.591 176.300 -0.257 0.000 1.131 76 R CA 1.084 57.046 56.100 -0.231 0.000 0.960 76 R CB -0.376 29.808 30.300 -0.193 0.000 0.856 76 R HN 0.205 nan 8.270 nan 0.000 0.436 77 L N -0.872 120.073 121.223 -0.464 0.000 2.072 77 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 77 L C 2.390 179.175 176.870 -0.142 0.000 1.079 77 L CA 0.869 55.489 54.840 -0.367 0.000 0.752 77 L CB -0.571 41.157 42.059 -0.553 0.000 0.906 77 L HN 0.274 nan 8.230 nan 0.000 0.436 78 W N 1.092 122.302 121.300 -0.150 0.000 2.318 78 W HA -0.167 4.493 4.660 -0.001 0.000 0.313 78 W C 2.749 179.230 176.519 -0.063 0.000 1.221 78 W CA 0.897 58.185 57.345 -0.095 0.000 1.266 78 W CB -1.072 28.337 29.460 -0.085 0.000 1.150 78 W HN 0.173 nan 8.180 nan 0.000 0.496 79 R N -0.130 120.458 120.500 0.148 0.000 2.081 79 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 79 R C 1.906 178.239 176.300 0.055 0.000 1.131 79 R CA 1.187 57.337 56.100 0.084 0.000 0.960 79 R CB -0.451 29.878 30.300 0.049 0.000 0.856 79 R HN 0.019 nan 8.270 nan 0.000 0.436 80 E N 0.977 121.191 120.200 0.022 0.000 2.204 80 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 80 E C 1.928 178.563 176.600 0.058 0.000 0.989 80 E CA 0.949 57.363 56.400 0.023 0.000 0.824 80 E CB 0.026 29.715 29.700 -0.018 0.000 0.756 80 E HN 0.427 nan 8.360 nan 0.000 0.477 81 Q N 0.423 120.267 119.800 0.073 0.000 2.112 81 Q HA -0.205 4.135 4.340 -0.001 0.000 0.206 81 Q C 2.231 178.318 176.000 0.145 0.000 0.987 81 Q CA 1.580 57.446 55.803 0.105 0.000 0.858 81 Q CB -0.164 28.635 28.738 0.101 0.000 0.905 81 Q HN 0.134 nan 8.270 nan 0.000 0.420 82 K N 0.819 121.291 120.400 0.119 0.000 2.032 82 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 82 K C 2.163 178.843 176.600 0.133 0.000 1.048 82 K CA 1.287 57.654 56.287 0.133 0.000 0.927 82 K CB -0.055 32.497 32.500 0.086 0.000 0.712 82 K HN 0.007 nan 8.250 nan 0.000 0.441 83 R N -0.148 120.403 120.500 0.086 0.000 2.075 83 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 83 R C 2.190 178.520 176.300 0.050 0.000 1.126 83 R CA 1.194 57.320 56.100 0.045 0.000 0.963 83 R CB -0.224 30.095 30.300 0.033 0.000 0.858 83 R HN 0.287 nan 8.270 nan 0.000 0.435 84 A N 0.924 123.818 122.820 0.124 0.000 1.902 84 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 84 A C 1.960 179.651 177.584 0.179 0.000 1.181 84 A CA 1.256 53.409 52.037 0.193 0.000 0.623 84 A CB -1.066 18.036 19.000 0.170 0.000 0.818 84 A HN 0.717 nan 8.150 nan 0.000 0.443 85 W N 0.806 122.131 121.300 0.043 0.000 2.408 85 W HA -0.127 4.533 4.660 -0.001 0.000 0.311 85 W C 1.810 178.325 176.519 -0.008 0.000 1.190 85 W CA 1.798 59.158 57.345 0.026 0.000 1.321 85 W CB -0.304 29.165 29.460 0.014 0.000 1.143 85 W HN 0.529 nan 8.180 nan 0.000 0.501 86 E N 0.113 120.242 120.200 -0.118 0.000 2.110 86 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 86 E C 2.000 178.399 176.600 -0.334 0.000 0.988 86 E CA 1.391 57.665 56.400 -0.210 0.000 0.804 86 E CB -0.267 29.410 29.700 -0.038 0.000 0.745 86 E HN 0.413 nan 8.360 nan 0.000 0.458 87 E N -0.746 119.230 120.200 -0.373 0.000 2.190 87 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 87 E C 0.624 176.762 176.600 -0.769 0.000 0.978 87 E CA 0.667 56.696 56.400 -0.619 0.000 0.839 87 E CB 0.385 29.567 29.700 -0.863 0.000 0.787 87 E HN 0.306 nan 8.360 nan 0.000 0.473 88 Y N -0.853 119.317 120.300 -0.218 0.000 2.610 88 Y HA 0.287 4.836 4.550 -0.001 0.000 0.254 88 Y C 0.817 176.530 175.900 -0.311 0.000 1.110 88 Y CA 0.120 58.101 58.100 -0.199 0.000 1.238 88 Y CB 0.937 39.337 38.460 -0.101 0.000 1.322 88 Y HN -0.006 nan 8.280 nan 0.000 0.547 92 L N 7.692 128.972 121.223 0.095 0.000 2.289 92 L HA 0.650 4.989 4.340 -0.001 0.000 0.285 92 L C -0.759 176.134 176.870 0.039 0.000 1.049 92 L CA 0.046 54.908 54.840 0.035 0.000 0.804 92 L CB 1.018 43.094 42.059 0.028 0.000 1.195 92 L HN 0.355 nan 8.230 nan 0.000 0.428 93 I N 6.356 126.942 120.570 0.027 0.000 2.410 93 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 93 I C -2.253 173.876 176.117 0.019 0.000 1.009 93 I CA -2.111 59.221 61.300 0.053 0.000 1.111 93 I CB 1.569 39.631 38.000 0.103 0.000 1.262 93 I HN 0.447 nan 8.210 nan 0.000 0.443 94 P HA 0.153 nan 4.420 nan 0.000 0.267 94 P C 0.051 177.360 177.300 0.015 0.000 1.205 94 P CA 0.211 63.273 63.100 -0.064 0.000 0.765 94 P CB 0.859 32.511 31.700 -0.080 0.000 0.828 95 G N 1.066 109.885 108.800 0.031 0.000 2.870 95 G HA2 0.662 4.621 3.960 -0.001 0.000 0.299 95 G HA3 0.662 4.621 3.960 -0.001 0.000 0.299 95 G C -1.688 173.337 174.900 0.209 0.000 1.324 95 G CA -0.658 44.506 45.100 0.107 0.000 0.808 95 G HN 0.528 nan 8.290 nan 0.000 0.535 96 V N -0.948 119.064 119.914 0.163 0.000 3.098 96 V HA 0.616 4.736 4.120 -0.001 0.000 0.294 96 V C -1.662 174.460 176.094 0.047 0.000 1.351 96 V CA -0.726 61.681 62.300 0.177 0.000 0.999 96 V CB 2.108 34.124 31.823 0.321 0.000 1.104 96 V HN 0.904 nan 8.190 nan 0.000 0.438 97 E N 5.010 125.216 120.200 0.010 0.000 2.055 97 E HA 0.459 4.808 4.350 -0.001 0.000 0.274 97 E C -0.752 175.869 176.600 0.036 0.000 0.949 97 E CA -0.580 55.812 56.400 -0.013 0.000 0.775 97 E CB 0.966 30.644 29.700 -0.036 0.000 1.097 97 E HN 0.640 nan 8.360 nan 0.000 0.404 98 I N 4.397 124.981 120.570 0.022 0.000 2.421 98 I HA 0.038 4.207 4.170 -0.001 0.000 0.291 98 I C -0.126 176.013 176.117 0.037 0.000 1.089 98 I CA 0.511 61.816 61.300 0.009 0.000 1.354 98 I CB 0.892 38.889 38.000 -0.004 0.000 1.413 98 I HN 0.402 nan 8.210 nan 0.000 0.513 99 T N 5.568 120.111 114.554 -0.017 0.000 2.842 99 T HA 0.208 4.558 4.350 -0.001 0.000 0.308 99 T C -0.127 174.505 174.700 -0.114 0.000 1.041 99 T CA -0.606 61.401 62.100 -0.154 0.000 0.964 99 T CB 0.262 69.034 68.868 -0.160 0.000 0.972 99 T HN 0.382 nan 8.240 nan 0.000 0.460 100 N N 3.105 121.749 118.700 -0.093 0.000 2.501 100 N HA 0.210 4.949 4.740 -0.001 0.000 0.245 100 N C 0.293 175.724 175.510 -0.132 0.000 0.974 100 N CA -0.435 52.458 53.050 -0.260 0.000 0.941 100 N CB 0.803 38.794 38.487 -0.827 0.000 1.122 100 N HN 0.340 nan 8.380 nan 0.000 0.507 101 N N 1.472 120.132 118.700 -0.067 0.000 2.424 101 N HA -0.016 4.723 4.740 -0.001 0.000 0.178 101 N C 0.994 176.417 175.510 -0.145 0.000 1.060 101 N CA 0.572 53.597 53.050 -0.042 0.000 0.901 101 N CB 0.383 38.871 38.487 0.003 0.000 0.979 101 N HN 0.474 nan 8.380 nan 0.000 0.451 102 T N 1.067 115.525 114.554 -0.159 0.000 2.732 102 T HA -0.050 4.300 4.350 -0.001 0.000 0.261 102 T C 0.868 175.452 174.700 -0.192 0.000 1.040 102 T CA 1.089 63.096 62.100 -0.154 0.000 1.145 102 T CB -0.046 68.748 68.868 -0.124 0.000 0.866 102 T HN 0.143 nan 8.240 nan 0.000 0.427 103 D N 0.529 120.769 120.400 -0.267 0.000 2.339 103 D HA 0.229 4.869 4.640 -0.001 0.000 0.217 103 D C 0.457 176.636 176.300 -0.202 0.000 1.050 103 D CA 0.032 53.883 54.000 -0.248 0.000 0.856 103 D CB -0.067 40.613 40.800 -0.201 0.000 0.922 103 D HN 0.292 nan 8.370 nan 0.000 0.518 104 L N 0.640 121.698 121.223 -0.275 0.000 3.550 104 L HA -0.269 4.071 4.340 -0.001 0.000 0.523 104 L C -1.292 175.732 176.870 0.257 0.000 1.312 104 L CA 0.191 54.880 54.840 -0.251 0.000 0.864 104 L CB -2.180 39.508 42.059 -0.618 0.000 1.592 104 L HN 0.200 nan 8.230 nan 0.000 0.859 105 Y N -2.300 118.221 120.300 0.368 0.000 2.386 105 Y HA 0.717 5.266 4.550 -0.001 0.000 0.334 105 Y C 0.013 176.236 175.900 0.538 0.000 1.002 105 Y CA -1.070 57.287 58.100 0.428 0.000 1.068 105 Y CB 0.899 39.542 38.460 0.305 0.000 1.203 105 Y HN 0.096 nan 8.280 nan 0.000 0.443 106 H N 4.831 124.149 119.070 0.413 0.000 2.511 106 H HA 0.648 5.204 4.556 -0.001 0.000 0.328 106 H C -1.009 174.412 175.328 0.155 0.000 1.044 106 H CA -0.947 55.267 56.048 0.276 0.000 1.212 106 H CB 2.088 32.010 29.762 0.267 0.000 1.428 106 H HN 0.629 nan 8.280 nan 0.000 0.483 107 I N 4.038 124.741 120.570 0.222 0.000 2.447 107 I HA 0.150 4.320 4.170 -0.001 0.000 0.287 107 I C -0.390 175.741 176.117 0.024 0.000 1.023 107 I CA -0.870 60.491 61.300 0.102 0.000 1.083 107 I CB 2.124 40.222 38.000 0.163 0.000 1.245 107 I HN 0.267 nan 8.210 nan 0.000 0.434 108 V N 5.693 125.573 119.914 -0.057 0.000 2.432 108 V HA 0.578 4.697 4.120 -0.001 0.000 0.275 108 V C 0.430 176.496 176.094 -0.046 0.000 1.043 108 V CA -0.309 61.931 62.300 -0.101 0.000 0.925 108 V CB 1.395 33.085 31.823 -0.222 0.000 0.985 108 V HN 0.814 nan 8.190 nan 0.000 0.466 109 A N 5.353 128.162 122.820 -0.018 0.000 2.318 109 A HA 0.811 5.131 4.320 -0.001 0.000 0.317 109 A C -0.790 176.807 177.584 0.021 0.000 1.159 109 A CA -0.503 51.532 52.037 -0.003 0.000 0.799 109 A CB 1.448 20.455 19.000 0.011 0.000 1.194 109 A HN 0.608 nan 8.150 nan 0.000 0.479 110 V N 2.539 122.454 119.914 0.003 0.000 2.435 110 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 110 V C 0.019 176.135 176.094 0.036 0.000 1.030 110 V CA 0.162 62.482 62.300 0.033 0.000 0.881 110 V CB 1.168 32.995 31.823 0.006 0.000 0.983 110 V HN 1.095 nan 8.190 nan 0.000 0.445 111 D N 2.789 123.229 120.400 0.067 0.000 2.760 111 D HA -0.159 4.480 4.640 -0.001 0.000 0.244 111 D C -0.566 175.788 176.300 0.090 0.000 1.096 111 D CA 0.852 54.897 54.000 0.074 0.000 0.716 111 D CB -0.588 40.241 40.800 0.049 0.000 1.075 111 D HN 0.381 nan 8.370 nan 0.000 0.434 112 V N 0.794 120.782 119.914 0.122 0.000 2.785 112 V HA 0.518 4.637 4.120 -0.001 0.000 0.300 112 V C 1.210 177.438 176.094 0.223 0.000 1.062 112 V CA 0.407 62.807 62.300 0.166 0.000 1.029 112 V CB 1.717 33.672 31.823 0.219 0.000 1.024 112 V HN 0.292 nan 8.190 nan 0.000 0.477 113 K N 2.520 123.067 120.400 0.246 0.000 2.538 113 K HA 0.393 4.712 4.320 -0.001 0.000 0.215 113 K C -0.429 176.382 176.600 0.351 0.000 1.345 113 K CA 0.079 56.546 56.287 0.300 0.000 0.985 113 K CB 0.758 33.387 32.500 0.215 0.000 1.116 113 K HN 0.764 nan 8.250 nan 0.000 0.582 114 E N -0.141 120.257 120.200 0.330 0.000 2.331 114 E HA 0.178 4.527 4.350 -0.001 0.000 0.275 114 E C -1.484 175.227 176.600 0.186 0.000 0.895 114 E CA -1.161 55.428 56.400 0.314 0.000 0.753 114 E CB 1.699 31.507 29.700 0.179 0.000 1.216 114 E HN -0.016 nan 8.360 nan 0.000 0.434 115 Y N 1.802 122.004 120.300 -0.163 0.000 2.811 115 Y HA 0.084 4.634 4.550 -0.001 0.000 0.334 115 Y C -0.780 174.948 175.900 -0.287 0.000 1.247 115 Y CA 0.460 58.165 58.100 -0.658 0.000 1.526 115 Y CB 0.457 38.571 38.460 -0.576 0.000 1.284 115 Y HN 0.205 nan 8.280 nan 0.000 0.586 116 V N 6.703 126.084 119.914 -0.888 0.000 2.531 116 V HA 0.109 4.228 4.120 -0.001 0.000 0.301 116 V C -0.563 175.005 176.094 -0.877 0.000 1.034 116 V CA -1.286 60.653 62.300 -0.603 0.000 0.865 116 V CB 1.594 33.228 31.823 -0.315 0.000 0.995 116 V HN 0.726 nan 8.190 nan 0.000 0.424 117 D N 6.929 127.034 120.400 -0.491 0.000 2.402 117 D HA 0.074 4.713 4.640 -0.001 0.000 0.268 117 D C -1.540 174.665 176.300 -0.159 0.000 1.294 117 D CA -1.296 52.561 54.000 -0.237 0.000 0.945 117 D CB 1.794 42.597 40.800 0.005 0.000 1.112 117 D HN 0.255 nan 8.370 nan 0.000 0.517 118 P HA -0.057 nan 4.420 nan 0.000 0.225 118 P C 0.847 178.167 177.300 0.033 0.000 1.148 118 P CA 0.618 63.695 63.100 -0.039 0.000 0.779 118 P CB 0.297 31.961 31.700 -0.060 0.000 0.780 119 S N -1.056 114.654 115.700 0.016 0.000 2.561 119 S HA 0.055 4.525 4.470 -0.001 0.000 0.225 119 S C 0.847 175.493 174.600 0.077 0.000 0.977 119 S CA 0.272 58.491 58.200 0.031 0.000 0.926 119 S CB -0.617 62.592 63.200 0.015 0.000 0.769 119 S HN 0.131 nan 8.310 nan 0.000 0.533 120 L N 2.004 123.273 121.223 0.077 0.000 2.418 120 L HA 0.317 4.657 4.340 -0.001 0.000 0.265 120 L C -2.271 174.657 176.870 0.098 0.000 1.143 120 L CA -2.441 52.436 54.840 0.060 0.000 0.809 120 L CB -0.058 42.008 42.059 0.012 0.000 1.124 120 L HN -0.095 nan 8.230 nan 0.000 0.456 121 P HA -0.039 nan 4.420 nan 0.000 0.269 121 P C 0.845 178.069 177.300 -0.126 0.000 1.217 121 P CA -0.255 62.843 63.100 -0.004 0.000 0.783 121 P CB 0.541 32.249 31.700 0.013 0.000 0.898 122 V N 1.113 120.857 119.914 -0.284 0.000 2.287 122 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 122 V C 2.206 178.134 176.094 -0.277 0.000 1.053 122 V CA 1.879 63.917 62.300 -0.436 0.000 1.027 122 V CB -0.967 30.479 31.823 -0.629 0.000 0.646 122 V HN 0.588 nan 8.190 nan 0.000 0.447 123 E N -0.089 120.035 120.200 -0.128 0.000 2.153 123 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 123 E C 2.218 178.749 176.600 -0.114 0.000 0.988 123 E CA 1.179 57.513 56.400 -0.109 0.000 0.811 123 E CB -0.139 29.552 29.700 -0.016 0.000 0.746 123 E HN 0.715 nan 8.360 nan 0.000 0.466 124 E N 0.305 120.454 120.200 -0.085 0.000 2.072 124 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 124 E C 2.308 178.855 176.600 -0.089 0.000 0.982 124 E CA 0.385 56.743 56.400 -0.070 0.000 0.803 124 E CB -0.102 29.574 29.700 -0.040 0.000 0.755 124 E HN 0.199 nan 8.360 nan 0.000 0.453 125 I N 0.898 121.406 120.570 -0.103 0.000 2.151 125 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 125 I C 2.340 178.374 176.117 -0.138 0.000 1.080 125 I CA 1.091 62.325 61.300 -0.111 0.000 1.339 125 I CB -0.212 37.730 38.000 -0.097 0.000 1.039 125 I HN -0.002 nan 8.210 nan 0.000 0.409 126 V N 0.197 119.993 119.914 -0.195 0.000 2.453 126 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 126 V C 2.450 178.441 176.094 -0.172 0.000 1.048 126 V CA 1.771 63.927 62.300 -0.239 0.000 1.049 126 V CB -0.514 31.061 31.823 -0.414 0.000 0.672 126 V HN 0.399 nan 8.190 nan 0.000 0.457 127 E N 0.916 121.032 120.200 -0.140 0.000 2.077 127 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 127 E C 2.058 178.612 176.600 -0.077 0.000 0.989 127 E CA 1.491 57.831 56.400 -0.099 0.000 0.800 127 E CB -0.218 29.435 29.700 -0.078 0.000 0.746 127 E HN 0.362 nan 8.360 nan 0.000 0.452 128 K N 0.020 120.375 120.400 -0.075 0.000 2.032 128 K HA -0.044 4.276 4.320 -0.001 0.000 0.209 128 K C 2.149 178.717 176.600 -0.052 0.000 1.048 128 K CA 1.367 57.620 56.287 -0.057 0.000 0.927 128 K CB -0.485 31.977 32.500 -0.063 0.000 0.712 128 K HN 0.193 nan 8.250 nan 0.000 0.441 129 L N 0.249 121.431 121.223 -0.069 0.000 2.093 129 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 129 L C 2.088 178.928 176.870 -0.049 0.000 1.085 129 L CA 1.238 56.047 54.840 -0.053 0.000 0.755 129 L CB -0.272 41.747 42.059 -0.067 0.000 0.904 129 L HN 0.121 nan 8.230 nan 0.000 0.435 130 K N 0.134 120.493 120.400 -0.069 0.000 2.148 130 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 130 K C 1.943 178.517 176.600 -0.042 0.000 1.050 130 K CA 1.133 57.382 56.287 -0.062 0.000 0.942 130 K CB -0.026 32.425 32.500 -0.081 0.000 0.724 130 K HN 0.319 nan 8.250 nan 0.000 0.446 131 E N 0.759 120.937 120.200 -0.037 0.000 2.204 131 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 131 E C 1.572 178.166 176.600 -0.009 0.000 0.990 131 E CA 0.940 57.326 56.400 -0.023 0.000 0.821 131 E CB 0.096 29.784 29.700 -0.019 0.000 0.750 131 E HN 0.342 nan 8.360 nan 0.000 0.477 132 Q N 0.351 120.149 119.800 -0.003 0.000 2.444 132 Q HA -0.022 4.317 4.340 -0.001 0.000 0.206 132 Q C 0.128 176.133 176.000 0.008 0.000 0.948 132 Q CA 0.006 55.819 55.803 0.015 0.000 0.946 132 Q CB 0.063 28.823 28.738 0.037 0.000 1.027 132 Q HN 0.157 nan 8.270 nan 0.000 0.513 133 N N 0.012 118.706 118.700 -0.010 0.000 2.727 133 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 133 N C -1.236 174.266 175.510 -0.013 0.000 1.048 133 N CA 0.688 53.728 53.050 -0.017 0.000 0.714 133 N CB -0.946 37.531 38.487 -0.017 0.000 0.959 133 N HN 0.365 nan 8.380 nan 0.000 0.544 134 A N -0.064 122.748 122.820 -0.013 0.000 2.286 134 A HA 0.627 4.946 4.320 -0.001 0.000 0.286 134 A C 0.167 177.726 177.584 -0.042 0.000 1.097 134 A CA -0.583 51.446 52.037 -0.012 0.000 0.821 134 A CB 0.705 19.707 19.000 0.004 0.000 1.076 134 A HN 0.491 nan 8.150 nan 0.000 0.490 135 L N 1.939 123.129 121.223 -0.054 0.000 2.326 135 L HA 0.546 4.886 4.340 -0.001 0.000 0.278 135 L C -0.633 176.188 176.870 -0.083 0.000 1.092 135 L CA 0.248 55.033 54.840 -0.091 0.000 0.810 135 L CB 1.346 43.319 42.059 -0.143 0.000 1.153 135 L HN 0.368 nan 8.230 nan 0.000 0.439 136 V N 6.859 126.727 119.914 -0.077 0.000 2.407 136 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 136 V C -0.085 176.024 176.094 0.026 0.000 1.018 136 V CA -0.446 61.835 62.300 -0.031 0.000 0.842 136 V CB 1.253 33.033 31.823 -0.072 0.000 0.996 136 V HN 0.584 nan 8.190 nan 0.000 0.426 137 I N 3.691 124.256 120.570 -0.008 0.000 2.389 137 I HA 0.612 4.782 4.170 -0.001 0.000 0.288 137 I C 0.684 176.611 176.117 -0.317 0.000 0.999 137 I CA -0.704 60.523 61.300 -0.122 0.000 1.129 137 I CB 1.926 39.869 38.000 -0.095 0.000 1.288 137 I HN 0.678 nan 8.210 nan 0.000 0.444 138 A N 5.703 127.955 122.820 -0.948 0.000 2.473 138 A HA 0.590 4.910 4.320 -0.001 0.000 0.282 138 A C 0.502 177.891 177.584 -0.324 0.000 1.163 138 A CA -0.181 51.072 52.037 -1.306 0.000 0.827 138 A CB -0.217 17.187 19.000 -2.659 0.000 1.098 138 A HN 0.798 nan 8.150 nan 0.000 0.515 139 A N 2.993 125.775 122.820 -0.063 0.000 2.322 139 A HA 0.542 4.862 4.320 -0.001 0.000 0.269 139 A C 0.159 177.982 177.584 0.399 0.000 1.094 139 A CA -0.365 51.791 52.037 0.199 0.000 0.807 139 A CB 0.185 19.274 19.000 0.148 0.000 1.047 139 A HN 0.927 nan 8.150 nan 0.000 0.487 140 H N 2.508 121.691 119.070 0.188 0.000 2.457 140 H HA 0.414 4.970 4.556 -0.001 0.000 0.335 140 H C -2.506 172.505 175.328 -0.527 0.000 1.115 140 H CA -1.887 53.937 56.048 -0.374 0.000 1.219 140 H CB 1.750 30.973 29.762 -0.898 0.000 1.471 140 H HN 0.434 nan 8.280 nan 0.000 0.491 141 P HA -0.087 nan 4.420 nan 0.000 0.265 141 P C -0.223 176.914 177.300 -0.270 0.000 1.193 141 P CA 0.097 62.715 63.100 -0.802 0.000 0.765 141 P CB 0.508 31.345 31.700 -1.439 0.000 0.823 142 D N 1.218 121.560 120.400 -0.097 0.000 2.400 142 D HA -0.037 4.603 4.640 -0.001 0.000 0.238 142 D C 1.438 177.754 176.300 0.025 0.000 1.157 142 D CA -0.368 53.657 54.000 0.041 0.000 0.889 142 D CB 0.800 41.606 40.800 0.010 0.000 1.199 142 D HN 0.319 nan 8.370 nan 0.000 0.436 143 R N 0.958 121.519 120.500 0.102 0.000 2.113 143 R HA -0.097 4.243 4.340 -0.001 0.000 0.244 143 R C 1.684 178.012 176.300 0.045 0.000 1.142 143 R CA 1.913 58.066 56.100 0.088 0.000 0.953 143 R CB -1.406 28.948 30.300 0.090 0.000 0.860 143 R HN 0.641 nan 8.270 nan 0.000 0.438 154 Y N 2.146 122.691 120.300 0.409 0.000 2.200 154 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 154 Y C 1.682 177.833 175.900 0.418 0.000 1.137 154 Y CA 2.250 60.571 58.100 0.367 0.000 1.163 154 Y CB 0.003 38.702 38.460 0.398 0.000 0.988 154 Y HN 0.451 nan 8.280 nan 0.000 0.518 155 L N -1.825 119.568 121.223 0.283 0.000 2.017 155 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 155 L C 2.060 178.997 176.870 0.112 0.000 1.073 155 L CA 1.649 56.529 54.840 0.066 0.000 0.745 155 L CB -0.884 40.973 42.059 -0.336 0.000 0.894 155 L HN 0.298 nan 8.230 nan 0.000 0.432 156 W N -0.423 121.052 121.300 0.293 0.000 2.678 156 W HA 0.067 4.726 4.660 -0.001 0.000 0.256 156 W C 2.447 179.032 176.519 0.109 0.000 1.280 156 W CA 0.567 58.019 57.345 0.178 0.000 1.345 156 W CB -0.220 29.256 29.460 0.027 0.000 1.118 156 W HN 0.043 nan 8.180 nan 0.000 0.629 157 A N -0.388 122.602 122.820 0.285 0.000 2.123 157 A HA 0.075 4.395 4.320 -0.001 0.000 0.214 157 A C 0.854 178.476 177.584 0.063 0.000 1.152 157 A CA 0.673 52.811 52.037 0.168 0.000 0.728 157 A CB -0.282 18.827 19.000 0.182 0.000 0.814 157 A HN 0.139 nan 8.150 nan 0.000 0.464 161 R N -0.520 119.880 120.500 -0.166 0.000 2.134 161 R HA -0.114 4.225 4.340 -0.001 0.000 0.248 161 R C 1.172 177.291 176.300 -0.302 0.000 1.143 161 R CA 2.569 58.444 56.100 -0.376 0.000 0.957 161 R CB -0.443 29.396 30.300 -0.768 0.000 0.867 161 R HN 0.427 nan 8.270 nan 0.000 0.441 162 F N 0.610 120.656 119.950 0.161 0.000 2.660 162 F HA 0.238 4.765 4.527 -0.001 0.000 0.302 162 F C 1.696 177.719 175.800 0.371 0.000 1.103 162 F CA -0.232 57.929 58.000 0.269 0.000 1.340 162 F CB -0.043 39.233 39.000 0.459 0.000 1.048 162 F HN 0.003 nan 8.300 nan 0.000 0.551 163 K N 0.709 121.289 120.400 0.299 0.000 2.059 163 K HA -0.207 4.113 4.320 -0.001 0.000 0.212 163 K C 0.610 177.210 176.600 0.001 0.000 1.050 163 K CA 2.070 58.356 56.287 -0.001 0.000 0.927 163 K CB -0.048 32.438 32.500 -0.023 0.000 0.714 163 K HN 0.164 nan 8.250 nan 0.000 0.447 164 D N -0.657 119.765 120.400 0.037 0.000 2.340 164 D HA 0.021 4.661 4.640 -0.001 0.000 0.217 164 D C 0.969 177.255 176.300 -0.023 0.000 1.081 164 D CA 0.308 54.307 54.000 -0.003 0.000 0.842 164 D CB 0.786 41.575 40.800 -0.019 0.000 0.934 164 D HN 0.219 nan 8.370 nan 0.000 0.511 165 T N -0.013 114.539 114.554 -0.002 0.000 2.901 165 T HA 0.070 4.420 4.350 -0.001 0.000 0.252 165 T C 0.638 175.053 174.700 -0.475 0.000 1.035 165 T CA 0.461 62.411 62.100 -0.251 0.000 1.142 165 T CB 0.168 68.861 68.868 -0.291 0.000 0.869 165 T HN -0.022 nan 8.240 nan 0.000 0.442 166 F N 1.765 121.615 119.950 -0.166 0.000 2.399 166 F HA 0.346 4.873 4.527 -0.001 0.000 0.328 166 F C 1.263 176.957 175.800 -0.177 0.000 1.084 166 F CA -1.142 56.677 58.000 -0.303 0.000 1.053 166 F CB 0.799 39.377 39.000 -0.703 0.000 1.209 166 F HN -0.078 nan 8.300 nan 0.000 0.502 167 D N 1.082 121.491 120.400 0.015 0.000 2.183 167 D HA 0.126 4.765 4.640 -0.001 0.000 0.203 167 D C 0.380 176.695 176.300 0.026 0.000 0.969 167 D CA 1.034 55.027 54.000 -0.011 0.000 0.842 167 D CB 0.224 40.988 40.800 -0.060 0.000 0.957 167 D HN 0.442 nan 8.370 nan 0.000 0.484 168 A N -0.611 122.224 122.820 0.024 0.000 2.608 168 A HA 0.508 4.827 4.320 -0.001 0.000 0.292 168 A C -2.019 175.578 177.584 0.022 0.000 1.066 168 A CA -0.801 51.299 52.037 0.105 0.000 0.676 168 A CB 0.778 19.805 19.000 0.043 0.000 1.277 168 A HN 0.027 nan 8.150 nan 0.000 0.413 169 W N 0.471 121.839 121.300 0.114 0.000 2.689 169 W HA 0.592 5.252 4.660 -0.001 0.000 0.340 169 W C 0.272 176.983 176.519 0.321 0.000 1.060 169 W CA -0.298 57.127 57.345 0.132 0.000 1.218 169 W CB 1.374 30.934 29.460 0.167 0.000 1.410 169 W HN 0.738 nan 8.180 nan 0.000 0.528 170 E N 2.482 123.061 120.200 0.633 0.000 2.292 170 E HA 0.026 4.376 4.350 -0.001 0.000 0.265 170 E C 0.802 177.785 176.600 0.638 0.000 1.093 170 E CA 0.080 56.831 56.400 0.585 0.000 0.922 170 E CB 0.439 30.460 29.700 0.535 0.000 1.001 170 E HN 0.539 nan 8.360 nan 0.000 0.444 171 I N 2.958 123.804 120.570 0.459 0.000 3.427 171 I HA 0.137 4.306 4.170 -0.001 0.000 0.288 171 I C 0.049 176.170 176.117 0.006 0.000 1.249 171 I CA 0.335 61.798 61.300 0.272 0.000 1.421 171 I CB 0.365 38.431 38.000 0.109 0.000 1.086 171 I HN 0.426 nan 8.210 nan 0.000 0.448 172 A N 0.776 123.626 122.820 0.050 0.000 2.574 172 A HA 0.625 4.945 4.320 -0.001 0.000 0.297 172 A C -1.299 176.357 177.584 0.120 0.000 1.062 172 A CA -0.598 51.294 52.037 -0.241 0.000 0.686 172 A CB 1.290 20.028 19.000 -0.437 0.000 1.285 172 A HN 0.161 nan 8.150 nan 0.000 0.403 173 N N 1.176 119.926 118.700 0.083 0.000 2.452 173 N HA 0.314 5.053 4.740 -0.001 0.000 0.277 173 N C 0.475 176.086 175.510 0.168 0.000 1.078 173 N CA -0.377 52.822 53.050 0.247 0.000 0.947 173 N CB 1.290 40.056 38.487 0.465 0.000 1.655 173 N HN 0.798 nan 8.380 nan 0.000 0.490 174 R N 1.425 122.010 120.500 0.143 0.000 3.896 174 R HA -0.230 4.110 4.340 -0.001 0.000 0.391 174 R C -0.332 176.048 176.300 0.134 0.000 0.244 174 R CA 1.940 58.087 56.100 0.078 0.000 1.261 174 R CB -1.332 28.959 30.300 -0.015 0.000 0.966 174 R HN 0.702 nan 8.270 nan 0.000 0.576 175 D N 1.812 122.272 120.400 0.100 0.000 2.395 175 D HA 0.221 4.861 4.640 -0.001 0.000 0.213 175 D C -0.638 175.780 176.300 0.197 0.000 1.110 175 D CA 0.285 54.341 54.000 0.094 0.000 0.835 175 D CB 0.090 40.903 40.800 0.021 0.000 0.965 175 D HN 0.248 nan 8.370 nan 0.000 0.505 176 D N -0.128 120.321 120.400 0.082 0.000 2.256 176 D HA 0.384 5.024 4.640 -0.001 0.000 0.246 176 D C -0.195 175.654 176.300 -0.752 0.000 1.042 176 D CA -0.424 53.430 54.000 -0.243 0.000 0.841 176 D CB 2.241 42.869 40.800 -0.287 0.000 1.223 176 D HN -0.131 nan 8.370 nan 0.000 0.470 177 L N 1.928 122.684 121.223 -0.779 0.000 2.334 177 L HA 0.535 4.875 4.340 -0.001 0.000 0.275 177 L C -0.832 175.446 176.870 -0.987 0.000 1.036 177 L CA -0.811 53.464 54.840 -0.943 0.000 0.807 177 L CB 0.771 42.458 42.059 -0.619 0.000 1.231 177 L HN 0.309 nan 8.230 nan 0.000 0.438 178 F N 1.035 120.779 119.950 -0.344 0.000 2.532 178 F HA 0.290 4.817 4.527 -0.001 0.000 0.365 178 F C 0.952 176.622 175.800 -0.217 0.000 1.112 178 F CA -0.977 56.812 58.000 -0.351 0.000 1.082 178 F CB 0.662 39.286 39.000 -0.627 0.000 1.319 178 F HN 0.380 nan 8.300 nan 0.000 0.457 179 N N 1.317 119.993 118.700 -0.041 0.000 2.272 179 N HA -0.221 4.518 4.740 -0.001 0.000 0.185 179 N C 2.102 177.593 175.510 -0.031 0.000 1.014 179 N CA 1.807 54.820 53.050 -0.061 0.000 0.870 179 N CB 0.206 38.657 38.487 -0.060 0.000 0.975 179 N HN 0.528 nan 8.380 nan 0.000 0.433 180 S N -1.161 114.547 115.700 0.014 0.000 2.400 180 S HA -0.106 4.364 4.470 -0.001 0.000 0.232 180 S C 1.994 176.557 174.600 -0.062 0.000 1.025 180 S CA 1.354 59.552 58.200 -0.004 0.000 0.993 180 S CB -0.697 62.545 63.200 0.069 0.000 0.808 180 S HN 0.085 nan 8.310 nan 0.000 0.478 181 V N 2.030 121.973 119.914 0.048 0.000 2.379 181 V HA 0.035 4.155 4.120 -0.001 0.000 0.245 181 V C 2.959 179.042 176.094 -0.019 0.000 1.044 181 V CA 1.707 64.022 62.300 0.026 0.000 1.036 181 V CB -1.653 30.339 31.823 0.282 0.000 0.664 181 V HN 0.647 nan 8.190 nan 0.000 0.453 182 G N -0.138 108.639 108.800 -0.038 0.000 2.404 182 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 182 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 182 G C 1.698 176.564 174.900 -0.057 0.000 1.174 182 G CA 1.120 46.177 45.100 -0.071 0.000 0.780 182 G HN 0.334 nan 8.290 nan 0.000 0.537 183 V N 0.869 120.738 119.914 -0.075 0.000 2.324 183 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 183 V C 2.646 178.689 176.094 -0.084 0.000 1.060 183 V CA 2.194 64.451 62.300 -0.072 0.000 1.042 183 V CB -0.344 31.435 31.823 -0.074 0.000 0.650 183 V HN 0.368 nan 8.190 nan 0.000 0.450 184 K N -0.587 119.716 120.400 -0.162 0.000 2.459 184 K HA 0.018 4.338 4.320 -0.001 0.000 0.193 184 K C 0.569 177.163 176.600 -0.010 0.000 1.030 184 K CA 0.011 56.172 56.287 -0.209 0.000 1.026 184 K CB 0.124 32.234 32.500 -0.650 0.000 0.809 184 K HN 0.245 nan 8.250 nan 0.000 0.504 185 K N -0.309 120.121 120.400 0.050 0.000 3.281 185 K HA -0.179 4.141 4.320 -0.001 0.000 0.295 185 K C -0.533 176.253 176.600 0.310 0.000 1.233 185 K CA 0.729 57.113 56.287 0.162 0.000 0.866 185 K CB -2.076 30.501 32.500 0.128 0.000 1.265 185 K HN 0.144 nan 8.250 nan 0.000 0.482 186 Y N 1.370 121.696 120.300 0.043 0.000 2.459 186 Y HA 0.059 4.609 4.550 -0.001 0.000 0.349 186 Y C 1.601 177.632 175.900 0.220 0.000 1.266 186 Y CA -0.319 57.814 58.100 0.056 0.000 1.483 186 Y CB 0.367 38.719 38.460 -0.180 0.000 1.362 186 Y HN -0.038 nan 8.280 nan 0.000 0.628 187 R N 1.639 122.334 120.500 0.326 0.000 2.543 187 R HA 0.227 4.566 4.340 -0.001 0.000 0.277 187 R C -1.261 175.262 176.300 0.371 0.000 1.074 187 R CA -0.081 56.160 56.100 0.235 0.000 1.076 187 R CB 0.219 30.593 30.300 0.124 0.000 0.993 187 R HN 0.598 nan 8.270 nan 0.000 0.459 188 Y N -1.138 119.307 120.300 0.241 0.000 2.545 188 Y HA 0.696 5.245 4.550 -0.001 0.000 0.348 188 Y C -0.785 175.246 175.900 0.219 0.000 1.002 188 Y CA -1.407 56.847 58.100 0.256 0.000 1.039 188 Y CB 1.120 39.707 38.460 0.211 0.000 1.271 188 Y HN 0.299 nan 8.280 nan 0.000 0.467 189 V N -1.079 119.078 119.914 0.405 0.000 3.160 189 V HA 1.054 5.174 4.120 -0.001 0.000 0.310 189 V C -0.896 175.448 176.094 0.416 0.000 1.181 189 V CA -1.025 61.505 62.300 0.382 0.000 1.047 189 V CB 1.388 33.398 31.823 0.311 0.000 1.068 189 V HN 1.532 nan 8.190 nan 0.000 0.441 190 A N 1.758 124.824 122.820 0.410 0.000 2.381 190 A HA 0.918 5.237 4.320 -0.001 0.000 0.299 190 A C -0.867 176.946 177.584 0.382 0.000 1.049 190 A CA -0.658 51.591 52.037 0.353 0.000 0.715 190 A CB 1.186 20.370 19.000 0.307 0.000 1.222 190 A HN 0.918 nan 8.150 nan 0.000 0.428 191 N N 0.123 119.044 118.700 0.367 0.000 2.697 191 N HA 0.367 5.107 4.740 -0.001 0.000 0.272 191 N C 0.870 176.554 175.510 0.290 0.000 1.381 191 N CA 0.087 53.344 53.050 0.344 0.000 0.797 191 N CB 1.883 40.617 38.487 0.412 0.000 1.523 191 N HN 0.614 nan 8.380 nan 0.000 0.518 192 S N -0.895 114.957 115.700 0.253 0.000 2.446 192 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 192 S C 0.433 175.098 174.600 0.109 0.000 1.016 192 S CA 0.963 59.292 58.200 0.216 0.000 0.943 192 S CB -0.140 63.253 63.200 0.322 0.000 0.786 192 S HN 0.699 nan 8.310 nan 0.000 0.508 193 D N 0.363 120.747 120.400 -0.025 0.000 2.686 193 D HA -0.222 4.417 4.640 -0.001 0.000 0.235 193 D C -0.567 175.805 176.300 0.121 0.000 1.160 193 D CA 0.238 54.042 54.000 -0.326 0.000 0.645 193 D CB -2.218 38.410 40.800 -0.288 0.000 1.039 193 D HN 0.518 nan 8.370 nan 0.000 0.423 194 F N 0.574 120.566 119.950 0.068 0.000 2.578 194 F HA 0.265 4.792 4.527 -0.001 0.000 0.381 194 F C 1.207 177.116 175.800 0.182 0.000 1.069 194 F CA 0.512 58.644 58.000 0.220 0.000 1.231 194 F CB 0.579 39.721 39.000 0.237 0.000 1.086 194 F HN 0.157 nan 8.300 nan 0.000 0.564 195 H N 2.152 121.115 119.070 -0.177 0.000 2.735 195 H HA 0.208 4.764 4.556 -0.001 0.000 0.250 195 H C -0.471 174.335 175.328 -0.870 0.000 0.948 195 H CA 0.382 56.257 56.048 -0.288 0.000 1.137 195 H CB 0.321 29.999 29.762 -0.141 0.000 1.440 195 H HN 0.584 nan 8.280 nan 0.000 0.444 196 E N 0.337 119.632 120.200 -1.509 0.000 2.369 196 E HA 0.193 4.542 4.350 -0.001 0.000 0.270 196 E C 0.346 175.843 176.600 -1.839 0.000 0.909 196 E CA -0.688 54.671 56.400 -1.735 0.000 0.775 196 E CB 2.391 30.816 29.700 -2.124 0.000 1.270 196 E HN 0.050 nan 8.360 nan 0.000 0.445 197 L N 0.562 121.199 121.223 -0.978 0.000 2.010 197 L HA -0.248 4.091 4.340 -0.001 0.000 0.219 197 L C 2.131 178.906 176.870 -0.159 0.000 1.077 197 L CA 2.401 57.103 54.840 -0.231 0.000 0.773 197 L CB -0.296 41.797 42.059 0.057 0.000 0.892 197 L HN 0.814 nan 8.230 nan 0.000 0.436 198 W N -1.944 119.275 121.300 -0.134 0.000 2.525 198 W HA -0.064 4.595 4.660 -0.001 0.000 0.259 198 W C 1.895 178.460 176.519 0.077 0.000 1.253 198 W CA 0.600 57.953 57.345 0.013 0.000 1.262 198 W CB -1.369 28.110 29.460 0.031 0.000 1.122 198 W HN 0.201 nan 8.180 nan 0.000 0.607 199 H N 0.223 119.103 119.070 -0.317 0.000 2.545 199 H HA -0.104 4.451 4.556 -0.001 0.000 0.282 199 H C 2.319 177.694 175.328 0.078 0.000 1.020 199 H CA 0.704 56.677 56.048 -0.126 0.000 1.243 199 H CB 0.070 29.622 29.762 -0.349 0.000 1.377 199 H HN 0.193 nan 8.280 nan 0.000 0.581 200 V N 0.800 120.770 119.914 0.093 0.000 2.392 200 V HA -0.254 3.865 4.120 -0.001 0.000 0.249 200 V C 0.107 175.860 176.094 -0.569 0.000 1.059 200 V CA 1.411 63.424 62.300 -0.478 0.000 1.051 200 V CB -0.406 30.827 31.823 -0.984 0.000 0.658 200 V HN 0.268 nan 8.190 nan 0.000 0.455 201 Y N 2.020 122.241 120.300 -0.132 0.000 2.486 201 Y HA 0.537 5.087 4.550 -0.001 0.000 0.348 201 Y C 0.524 176.378 175.900 -0.077 0.000 1.000 201 Y CA 0.357 58.381 58.100 -0.127 0.000 1.253 201 Y CB 0.385 38.785 38.460 -0.099 0.000 1.140 201 Y HN 0.363 nan 8.280 nan 0.000 0.526 202 S N 1.032 116.733 115.700 0.000 0.000 2.655 202 S HA 0.458 4.927 4.470 -0.001 0.000 0.266 202 S C -1.457 173.098 174.600 -0.074 0.000 1.149 202 S CA -1.490 56.698 58.200 -0.019 0.000 0.818 202 S CB 0.471 63.732 63.200 0.102 0.000 1.130 202 S HN 0.506 nan 8.310 nan 0.000 0.476 203 W N 2.054 123.381 121.300 0.043 0.000 2.210 203 W HA 0.488 5.148 4.660 -0.001 0.000 0.330 203 W C 0.833 177.430 176.519 0.130 0.000 1.334 203 W CA -0.021 57.360 57.345 0.059 0.000 1.227 203 W CB 0.676 30.148 29.460 0.020 0.000 1.178 203 W HN 0.478 nan 8.180 nan 0.000 0.560 204 K N 1.627 122.307 120.400 0.466 0.000 2.378 204 K HA 0.560 4.879 4.320 -0.001 0.000 0.244 204 K C -0.762 176.079 176.600 0.402 0.000 1.039 204 K CA -1.022 55.486 56.287 0.369 0.000 0.863 204 K CB 1.404 34.081 32.500 0.296 0.000 1.326 204 K HN 0.155 nan 8.250 nan 0.000 0.460 205 T N 1.443 116.188 114.554 0.318 0.000 2.795 205 T HA 0.398 4.747 4.350 -0.001 0.000 0.282 205 T C -0.518 174.355 174.700 0.288 0.000 0.980 205 T CA -0.593 61.718 62.100 0.352 0.000 1.012 205 T CB 0.762 69.888 68.868 0.431 0.000 0.936 205 T HN 0.243 nan 8.240 nan 0.000 0.457 206 L N 4.218 125.643 121.223 0.337 0.000 2.296 206 L HA 0.787 5.127 4.340 -0.001 0.000 0.286 206 L C -0.804 176.359 176.870 0.489 0.000 1.023 206 L CA -0.564 54.482 54.840 0.344 0.000 0.812 206 L CB 1.469 43.699 42.059 0.285 0.000 1.223 206 L HN 0.495 nan 8.230 nan 0.000 0.421 207 V N 5.510 125.662 119.914 0.397 0.000 2.686 207 V HA 0.448 4.568 4.120 -0.001 0.000 0.306 207 V C -0.702 175.316 176.094 -0.126 0.000 1.065 207 V CA -0.812 61.602 62.300 0.189 0.000 0.894 207 V CB 1.965 33.885 31.823 0.162 0.000 1.004 207 V HN 0.810 nan 8.190 nan 0.000 0.424 208 K N 4.059 124.033 120.400 -0.710 0.000 2.284 208 K HA 0.631 4.950 4.320 -0.001 0.000 0.287 208 K C -0.623 175.703 176.600 -0.456 0.000 1.081 208 K CA 0.192 55.860 56.287 -1.030 0.000 0.910 208 K CB 0.756 32.227 32.500 -1.715 0.000 1.088 208 K HN 0.795 nan 8.250 nan 0.000 0.478 209 S N 3.346 118.878 115.700 -0.280 0.000 2.543 209 S HA 0.146 4.615 4.470 -0.001 0.000 0.274 209 S C -1.647 172.899 174.600 -0.089 0.000 1.149 209 S CA -0.931 57.183 58.200 -0.144 0.000 0.866 209 S CB 0.923 64.079 63.200 -0.073 0.000 1.111 209 S HN 0.640 nan 8.310 nan 0.000 0.457 210 E N 2.056 122.216 120.200 -0.065 0.000 2.442 210 E HA 0.070 4.419 4.350 -0.001 0.000 0.262 210 E C -0.134 176.457 176.600 -0.015 0.000 1.004 210 E CA 0.311 56.689 56.400 -0.036 0.000 0.928 210 E CB 0.283 29.962 29.700 -0.036 0.000 0.937 210 E HN 0.415 nan 8.360 nan 0.000 0.446 211 K N 3.225 123.627 120.400 0.004 0.000 2.502 211 K HA 0.060 4.379 4.320 -0.001 0.000 0.244 211 K C -1.058 175.539 176.600 -0.005 0.000 1.249 211 K CA -0.099 56.206 56.287 0.029 0.000 1.193 211 K CB -0.681 31.865 32.500 0.077 0.000 1.674 211 K HN 0.521 nan 8.250 nan 0.000 0.302 212 N N -0.500 118.191 118.700 -0.015 0.000 2.494 212 N HA 0.176 4.915 4.740 -0.001 0.000 0.270 212 N C 0.371 175.873 175.510 -0.013 0.000 1.285 212 N CA -0.840 52.186 53.050 -0.040 0.000 0.812 212 N CB 0.718 39.167 38.487 -0.064 0.000 1.557 212 N HN -0.034 nan 8.380 nan 0.000 0.487 213 I N 0.030 120.590 120.570 -0.016 0.000 2.226 213 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 213 I C 1.695 177.813 176.117 0.002 0.000 1.100 213 I CA 1.072 62.379 61.300 0.011 0.000 1.374 213 I CB -0.162 37.844 38.000 0.010 0.000 1.057 213 I HN 0.628 nan 8.210 nan 0.000 0.413 214 E N 0.965 121.154 120.200 -0.018 0.000 2.077 214 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 214 E C 2.334 178.920 176.600 -0.023 0.000 0.989 214 E CA 1.479 57.865 56.400 -0.023 0.000 0.800 214 E CB -0.324 29.357 29.700 -0.032 0.000 0.746 214 E HN 0.514 nan 8.360 nan 0.000 0.452 215 A N 1.202 124.008 122.820 -0.023 0.000 1.877 215 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 215 A C 2.372 179.946 177.584 -0.017 0.000 1.186 215 A CA 1.185 53.206 52.037 -0.027 0.000 0.620 215 A CB -0.704 18.278 19.000 -0.031 0.000 0.822 215 A HN 0.170 nan 8.150 nan 0.000 0.443 216 I N -0.174 120.403 120.570 0.011 0.000 2.127 216 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 216 I C 2.498 178.623 176.117 0.014 0.000 1.075 216 I CA 1.913 63.243 61.300 0.051 0.000 1.334 216 I CB -0.362 37.716 38.000 0.131 0.000 1.040 216 I HN 0.303 nan 8.210 nan 0.000 0.405 217 K N 0.401 120.794 120.400 -0.012 0.000 2.044 217 K HA -0.285 4.035 4.320 -0.001 0.000 0.210 217 K C 2.092 178.652 176.600 -0.067 0.000 1.049 217 K CA 1.903 58.152 56.287 -0.064 0.000 0.927 217 K CB -0.354 32.115 32.500 -0.052 0.000 0.713 217 K HN 0.385 nan 8.250 nan 0.000 0.443 218 E N 0.633 120.804 120.200 -0.049 0.000 2.085 218 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 218 E C 1.955 178.522 176.600 -0.055 0.000 0.994 218 E CA 1.219 57.589 56.400 -0.050 0.000 0.801 218 E CB -0.029 29.645 29.700 -0.043 0.000 0.743 218 E HN 0.352 nan 8.360 nan 0.000 0.453 219 A N 1.041 123.829 122.820 -0.053 0.000 1.897 219 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 219 A C 2.092 179.639 177.584 -0.061 0.000 1.181 219 A CA 1.000 53.002 52.037 -0.060 0.000 0.620 219 A CB -0.378 18.584 19.000 -0.063 0.000 0.821 219 A HN 0.277 nan 8.150 nan 0.000 0.443 220 I N -0.231 120.299 120.570 -0.067 0.000 2.163 220 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 220 I C 2.545 178.603 176.117 -0.098 0.000 1.085 220 I CA 1.527 62.766 61.300 -0.102 0.000 1.347 220 I CB -1.284 36.595 38.000 -0.201 0.000 1.044 220 I HN 0.379 nan 8.210 nan 0.000 0.408 221 R N 0.912 121.359 120.500 -0.087 0.000 2.070 221 R HA -0.177 4.163 4.340 -0.001 0.000 0.233 221 R C 2.368 178.637 176.300 -0.052 0.000 1.137 221 R CA 1.551 57.611 56.100 -0.067 0.000 0.945 221 R CB -0.074 30.189 30.300 -0.062 0.000 0.845 221 R HN 0.307 nan 8.270 nan 0.000 0.430 222 K N -0.111 120.259 120.400 -0.050 0.000 2.044 222 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 222 K C 0.986 177.561 176.600 -0.042 0.000 1.049 222 K CA 1.373 57.636 56.287 -0.039 0.000 0.927 222 K CB -0.125 32.352 32.500 -0.040 0.000 0.713 222 K HN 0.307 nan 8.250 nan 0.000 0.443 223 N N -0.049 118.611 118.700 -0.066 0.000 2.782 223 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 223 N C 0.406 175.876 175.510 -0.066 0.000 1.101 223 N CA 1.119 54.103 53.050 -0.109 0.000 0.764 223 N CB -0.843 37.565 38.487 -0.131 0.000 1.122 223 N HN 0.463 nan 8.380 nan 0.000 0.561 224 T N -4.371 110.173 114.554 -0.017 0.000 3.057 224 T HA 0.099 4.448 4.350 -0.001 0.000 0.254 224 T C 0.406 175.155 174.700 0.082 0.000 1.094 224 T CA 0.476 62.597 62.100 0.036 0.000 1.088 224 T CB 0.375 69.261 68.868 0.029 0.000 0.934 224 T HN 0.065 nan 8.240 nan 0.000 0.497 225 D N 1.602 122.029 120.400 0.044 0.000 2.886 225 D HA 0.429 5.068 4.640 -0.001 0.000 0.355 225 D C -1.141 175.244 176.300 0.141 0.000 1.274 225 D CA -0.092 53.957 54.000 0.081 0.000 0.836 225 D CB 1.521 42.197 40.800 -0.206 0.000 1.109 225 D HN 0.201 nan 8.370 nan 0.000 0.488 226 V N 0.735 120.808 119.914 0.265 0.000 2.525 226 V HA 0.761 4.880 4.120 -0.001 0.000 0.299 226 V C -0.064 176.287 176.094 0.429 0.000 1.034 226 V CA -0.720 61.742 62.300 0.270 0.000 0.863 226 V CB 1.823 33.619 31.823 -0.045 0.000 0.999 226 V HN 0.344 nan 8.190 nan 0.000 0.423 227 A N 5.362 128.484 122.820 0.504 0.000 2.387 227 A HA 1.023 5.342 4.320 -0.001 0.000 0.298 227 A C -0.719 177.122 177.584 0.429 0.000 1.165 227 A CA -0.770 51.527 52.037 0.434 0.000 0.814 227 A CB 1.763 20.895 19.000 0.219 0.000 1.357 227 A HN 1.083 nan 8.150 nan 0.000 0.443 228 I N -2.447 118.325 120.570 0.335 0.000 2.569 228 I HA 0.808 4.978 4.170 -0.001 0.000 0.296 228 I C -1.295 175.116 176.117 0.491 0.000 1.028 228 I CA -0.764 60.749 61.300 0.354 0.000 1.082 228 I CB 1.945 40.025 38.000 0.133 0.000 1.264 228 I HN 0.702 nan 8.210 nan 0.000 0.429 229 Y N 5.692 126.286 120.300 0.490 0.000 2.433 229 Y HA 0.669 5.219 4.550 -0.001 0.000 0.337 229 Y C -1.605 174.447 175.900 0.253 0.000 1.026 229 Y CA -0.832 57.477 58.100 0.349 0.000 1.037 229 Y CB 1.928 40.501 38.460 0.189 0.000 1.245 229 Y HN 0.813 nan 8.280 nan 0.000 0.443 233 K N 0.000 120.032 120.400 -0.613 0.000 2.780 233 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 233 K CA 0.000 55.861 56.287 -0.711 0.000 0.838 233 K CB 0.000 32.073 32.500 -0.711 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543