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 1wuk_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.889 176.870 0.032 0.000 1.165 1 L CA 0.000 54.862 54.840 0.036 0.000 0.813 1 L CB 0.000 42.090 42.059 0.051 0.000 0.961 2 M N 0.589 120.208 119.600 0.032 0.000 2.605 2 M HA 0.850 5.330 4.480 -0.000 0.000 0.281 2 M C -0.719 175.593 176.300 0.019 0.000 1.166 2 M CA -0.010 55.298 55.300 0.014 0.000 0.875 2 M CB 1.310 33.928 32.600 0.029 0.000 1.732 2 M HN 0.316 nan 8.290 nan 0.000 0.504 3 G N 1.384 110.141 108.800 -0.072 0.000 3.000 3 G HA2 0.767 4.727 3.960 -0.000 0.000 0.170 3 G HA3 0.767 4.727 3.960 -0.000 0.000 0.170 3 G C -3.215 171.230 174.900 -0.759 0.000 1.160 3 G CA -0.627 44.333 45.100 -0.234 0.000 0.945 3 G HN 0.669 nan 8.290 nan 0.000 0.593 4 P HA 0.444 nan 4.420 nan 0.000 0.312 4 P C 0.581 177.729 177.300 -0.254 0.000 1.307 4 P CA 0.102 62.881 63.100 -0.536 0.000 0.738 4 P CB 0.703 32.287 31.700 -0.194 0.000 1.422 5 R N -2.588 117.837 120.500 -0.125 0.000 1.859 5 R HA -0.091 4.249 4.340 -0.000 0.000 0.045 5 R C -0.201 176.075 176.300 -0.040 0.000 0.944 5 R CA 1.399 57.460 56.100 -0.066 0.000 1.859 5 R CB -1.905 28.360 30.300 -0.058 0.000 0.350 5 R HN 0.459 nan 8.270 nan 0.000 0.716 6 R N 2.566 123.046 120.500 -0.033 0.000 2.404 6 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 6 R C -2.003 174.304 176.300 0.012 0.000 1.025 6 R CA -1.443 54.654 56.100 -0.005 0.000 0.991 6 R CB 0.819 31.120 30.300 0.002 0.000 1.053 6 R HN 0.270 nan 8.270 nan 0.000 0.479 7 P HA -0.041 nan 4.420 nan 0.000 0.268 7 P C -0.569 176.789 177.300 0.096 0.000 1.204 7 P CA 0.019 63.162 63.100 0.071 0.000 0.768 7 P CB 1.092 32.845 31.700 0.087 0.000 0.842 8 S N 2.259 118.037 115.700 0.131 0.000 2.523 8 S HA 0.309 4.779 4.470 -0.000 0.000 0.275 8 S C -0.302 174.426 174.600 0.213 0.000 1.281 8 S CA -0.500 57.797 58.200 0.161 0.000 1.050 8 S CB -0.092 63.226 63.200 0.197 0.000 0.937 8 S HN 0.198 nan 8.310 nan 0.000 0.492 9 V N 5.956 125.986 119.914 0.194 0.000 2.448 9 V HA 0.465 4.584 4.120 -0.000 0.000 0.295 9 V C -0.418 175.821 176.094 0.240 0.000 1.025 9 V CA -0.735 61.700 62.300 0.224 0.000 0.859 9 V CB 1.865 33.802 31.823 0.190 0.000 0.988 9 V HN 0.727 nan 8.190 nan 0.000 0.431 10 V N 5.345 125.420 119.914 0.268 0.000 2.370 10 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 10 V C -0.892 175.358 176.094 0.261 0.000 1.023 10 V CA -0.603 61.823 62.300 0.210 0.000 0.857 10 V CB 1.324 33.130 31.823 -0.028 0.000 0.985 10 V HN 0.796 nan 8.190 nan 0.000 0.443 11 Y N 6.013 126.427 120.300 0.190 0.000 2.328 11 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 11 Y C -0.447 175.494 175.900 0.070 0.000 0.966 11 Y CA -0.692 57.460 58.100 0.086 0.000 1.136 11 Y CB 1.169 39.690 38.460 0.103 0.000 1.170 11 Y HN 0.492 nan 8.280 nan 0.000 0.470 12 L N 5.983 127.216 121.223 0.017 0.000 2.325 12 L HA 0.450 4.789 4.340 -0.000 0.000 0.278 12 L C -0.666 176.163 176.870 -0.068 0.000 1.023 12 L CA -0.884 54.009 54.840 0.089 0.000 0.811 12 L CB 1.425 43.502 42.059 0.029 0.000 1.249 12 L HN 0.592 nan 8.230 nan 0.000 0.431 13 H N 2.832 121.985 119.070 0.138 0.000 2.638 13 H HA 0.356 4.912 4.556 -0.000 0.000 0.317 13 H C -0.593 174.787 175.328 0.087 0.000 1.006 13 H CA -0.532 55.585 56.048 0.115 0.000 1.222 13 H CB 1.601 31.422 29.762 0.098 0.000 1.419 13 H HN 0.634 nan 8.280 nan 0.000 0.489 14 N N 1.300 120.092 118.700 0.153 0.000 2.616 14 N HA 0.208 4.948 4.740 -0.000 0.000 0.278 14 N C 0.204 175.780 175.510 0.111 0.000 1.309 14 N CA -0.450 52.668 53.050 0.112 0.000 0.806 14 N CB -0.078 38.451 38.487 0.070 0.000 1.157 14 N HN 0.526 nan 8.380 nan 0.000 0.401 15 A N 0.951 123.820 122.820 0.081 0.000 2.415 15 A HA 0.448 4.767 4.320 -0.000 0.000 0.309 15 A C -0.596 177.028 177.584 0.067 0.000 1.356 15 A CA -0.011 52.065 52.037 0.066 0.000 0.998 15 A CB -0.689 18.337 19.000 0.043 0.000 1.145 15 A HN 0.577 nan 8.150 nan 0.000 0.545 16 E N 0.119 120.369 120.200 0.085 0.000 2.430 16 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 16 E C -0.019 176.640 176.600 0.098 0.000 1.003 16 E CA -0.210 56.253 56.400 0.106 0.000 0.801 16 E CB 0.245 30.041 29.700 0.160 0.000 1.313 16 E HN 0.601 nan 8.360 nan 0.000 0.459 17 C N -1.129 118.233 119.300 0.103 0.000 3.038 17 C HA 0.453 4.913 4.460 -0.000 0.000 0.279 17 C C 0.691 175.745 174.990 0.107 0.000 1.276 17 C CA 0.535 59.604 59.018 0.084 0.000 1.697 17 C CB -1.215 26.565 27.740 0.067 0.000 2.032 17 C HN 0.835 nan 8.230 nan 0.000 0.636 18 T N 0.087 114.740 114.554 0.165 0.000 6.386 18 T HA -0.187 4.162 4.350 -0.000 0.000 0.278 18 T C 1.221 176.028 174.700 0.179 0.000 2.163 18 T CA 1.411 63.634 62.100 0.205 0.000 3.541 18 T CB -2.037 66.916 68.868 0.141 0.000 1.383 18 T HN 0.920 nan 8.240 nan 0.000 1.186 19 G N -0.265 108.622 108.800 0.145 0.000 2.422 19 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 19 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 19 G C 1.726 176.722 174.900 0.161 0.000 1.140 19 G CA 1.292 46.469 45.100 0.127 0.000 0.775 19 G HN 0.701 nan 8.290 nan 0.000 0.545 20 C N 0.440 119.853 119.300 0.188 0.000 2.446 20 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 20 C C 3.359 178.615 174.990 0.443 0.000 1.275 20 C CA 1.203 60.378 59.018 0.262 0.000 1.727 20 C CB -0.807 27.035 27.740 0.170 0.000 2.010 20 C HN 0.411 nan 8.230 nan 0.000 0.486 21 S N 0.418 116.357 115.700 0.397 0.000 2.359 21 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 21 S C 1.854 176.579 174.600 0.207 0.000 1.035 21 S CA 1.268 59.661 58.200 0.322 0.000 1.018 21 S CB -0.341 63.082 63.200 0.372 0.000 0.876 21 S HN 0.614 nan 8.310 nan 0.000 0.448 22 E N 1.313 121.623 120.200 0.184 0.000 2.118 22 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 22 E C 2.483 179.172 176.600 0.148 0.000 0.992 22 E CA 1.380 57.858 56.400 0.130 0.000 0.804 22 E CB -0.499 29.265 29.700 0.108 0.000 0.741 22 E HN 0.659 nan 8.360 nan 0.000 0.458 23 S N 0.587 116.409 115.700 0.203 0.000 2.382 23 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 23 S C 2.264 176.996 174.600 0.220 0.000 1.027 23 S CA 1.384 59.723 58.200 0.231 0.000 0.991 23 S CB -0.626 62.750 63.200 0.294 0.000 0.823 23 S HN 0.065 nan 8.310 nan 0.000 0.469 24 V N 2.382 122.425 119.914 0.215 0.000 2.407 24 V HA -0.085 4.035 4.120 -0.000 0.000 0.248 24 V C 2.513 178.650 176.094 0.071 0.000 1.055 24 V CA 1.627 63.991 62.300 0.108 0.000 1.049 24 V CB -0.977 30.879 31.823 0.056 0.000 0.662 24 V HN 0.498 nan 8.190 nan 0.000 0.455 25 L N -0.232 121.031 121.223 0.067 0.000 2.265 25 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 25 L C 2.391 179.320 176.870 0.100 0.000 1.117 25 L CA 0.944 55.818 54.840 0.056 0.000 0.782 25 L CB -0.524 41.558 42.059 0.039 0.000 0.914 25 L HN 0.285 nan 8.230 nan 0.000 0.441 26 R N 0.597 121.168 120.500 0.119 0.000 2.313 26 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 26 R C 0.772 177.154 176.300 0.138 0.000 0.958 26 R CA 0.147 56.330 56.100 0.138 0.000 1.047 26 R CB -0.840 29.545 30.300 0.140 0.000 0.955 26 R HN 0.158 nan 8.270 nan 0.000 0.481 27 A N 1.709 124.593 122.820 0.107 0.000 2.587 27 A HA 0.064 4.384 4.320 -0.000 0.000 0.235 27 A C -0.421 177.157 177.584 -0.011 0.000 1.044 27 A CA 0.348 52.421 52.037 0.060 0.000 0.754 27 A CB -0.238 18.778 19.000 0.027 0.000 0.968 27 A HN 0.316 nan 8.150 nan 0.000 0.509 28 F N 1.360 121.145 119.950 -0.276 0.000 2.507 28 F HA 0.452 4.978 4.527 -0.000 0.000 0.328 28 F C 0.313 175.827 175.800 -0.477 0.000 1.136 28 F CA -0.304 57.337 58.000 -0.599 0.000 0.930 28 F CB 1.174 39.979 39.000 -0.325 0.000 1.166 28 F HN 0.890 nan 8.300 nan 0.000 0.436 29 E N 4.474 123.983 120.200 -1.152 0.000 2.291 29 E HA -0.167 4.183 4.350 -0.000 0.000 0.181 29 E C -2.338 174.099 176.600 -0.272 0.000 1.480 29 E CA -0.051 55.958 56.400 -0.652 0.000 0.674 29 E CB -0.904 28.312 29.700 -0.807 0.000 1.108 29 E HN 0.362 nan 8.360 nan 0.000 0.357 30 P HA 0.164 nan 4.420 nan 0.000 0.286 30 P C -0.559 176.637 177.300 -0.173 0.000 1.261 30 P CA -0.228 62.784 63.100 -0.147 0.000 0.821 30 P CB 0.563 32.230 31.700 -0.055 0.000 1.013 31 Y N 0.527 120.778 120.300 -0.082 0.000 2.281 31 Y HA 0.067 4.617 4.550 -0.000 0.000 0.337 31 Y C 2.042 177.929 175.900 -0.022 0.000 1.304 31 Y CA -0.301 57.778 58.100 -0.034 0.000 1.465 31 Y CB 0.231 38.667 38.460 -0.038 0.000 1.350 31 Y HN 0.210 nan 8.280 nan 0.000 0.575 32 I N 1.389 122.062 120.570 0.172 0.000 2.394 32 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 32 I C 1.871 178.015 176.117 0.045 0.000 1.136 32 I CA 1.516 62.858 61.300 0.071 0.000 1.425 32 I CB -0.634 37.392 38.000 0.044 0.000 1.079 32 I HN 0.800 nan 8.210 nan 0.000 0.425 33 D N -1.138 119.295 120.400 0.054 0.000 2.117 33 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 33 D C 1.898 178.209 176.300 0.018 0.000 0.987 33 D CA 2.003 56.012 54.000 0.015 0.000 0.829 33 D CB -1.327 39.469 40.800 -0.008 0.000 0.961 33 D HN 0.267 nan 8.370 nan 0.000 0.460 34 T N 1.012 115.590 114.554 0.039 0.000 2.720 34 T HA -0.059 4.290 4.350 -0.000 0.000 0.268 34 T C 2.159 176.869 174.700 0.017 0.000 1.037 34 T CA 1.006 63.122 62.100 0.027 0.000 1.144 34 T CB -0.383 68.510 68.868 0.042 0.000 0.864 34 T HN 0.147 nan 8.240 nan 0.000 0.444 35 L N 0.192 121.427 121.223 0.020 0.000 2.046 35 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 35 L C 2.222 179.097 176.870 0.009 0.000 1.077 35 L CA 0.829 55.676 54.840 0.011 0.000 0.747 35 L CB -0.440 41.623 42.059 0.007 0.000 0.896 35 L HN 0.236 nan 8.230 nan 0.000 0.432 36 I N -0.729 119.842 120.570 0.003 0.000 2.716 36 I HA -0.126 4.044 4.170 -0.000 0.000 0.259 36 I C 2.148 178.266 176.117 0.001 0.000 1.172 36 I CA 1.267 62.566 61.300 -0.001 0.000 1.478 36 I CB -0.611 37.377 38.000 -0.019 0.000 1.104 36 I HN 0.190 nan 8.210 nan 0.000 0.439 37 L N -0.595 120.628 121.223 -0.000 0.000 2.357 37 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 37 L C 1.589 178.458 176.870 -0.001 0.000 1.075 37 L CA 0.679 55.517 54.840 -0.003 0.000 0.830 37 L CB -0.023 42.032 42.059 -0.006 0.000 0.996 37 L HN 0.112 nan 8.230 nan 0.000 0.467 38 D N -1.570 118.831 120.400 0.001 0.000 2.766 38 D HA 0.015 4.655 4.640 -0.000 0.000 0.284 38 D C 1.998 178.300 176.300 0.002 0.000 1.050 38 D CA 0.968 54.968 54.000 -0.001 0.000 0.945 38 D CB 0.306 41.105 40.800 -0.002 0.000 1.272 38 D HN 0.024 nan 8.370 nan 0.000 0.482 39 T N 0.905 115.463 114.554 0.006 0.000 2.976 39 T HA 0.204 4.554 4.350 -0.000 0.000 0.257 39 T C 1.073 175.784 174.700 0.019 0.000 1.051 39 T CA 0.636 62.742 62.100 0.009 0.000 1.141 39 T CB 0.582 69.455 68.868 0.009 0.000 0.881 39 T HN -0.038 nan 8.240 nan 0.000 0.461 40 L N -0.648 120.590 121.223 0.025 0.000 2.403 40 L HA 0.620 4.960 4.340 -0.000 0.000 0.253 40 L C -0.601 176.292 176.870 0.038 0.000 1.045 40 L CA -1.036 53.828 54.840 0.041 0.000 0.845 40 L CB 2.165 44.256 42.059 0.055 0.000 1.447 40 L HN -0.161 nan 8.230 nan 0.000 0.411 41 S N 1.286 117.017 115.700 0.052 0.000 2.594 41 S HA 0.465 4.935 4.470 -0.000 0.000 0.322 41 S C -0.949 173.696 174.600 0.076 0.000 1.085 41 S CA -0.482 57.748 58.200 0.050 0.000 1.116 41 S CB 0.618 63.842 63.200 0.041 0.000 0.979 41 S HN 0.430 nan 8.310 nan 0.000 0.465 42 L N 5.417 126.681 121.223 0.068 0.000 2.334 42 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 42 L C 0.250 177.183 176.870 0.105 0.000 1.108 42 L CA 0.452 55.350 54.840 0.097 0.000 0.875 42 L CB 0.347 42.440 42.059 0.057 0.000 1.246 42 L HN 0.586 nan 8.230 nan 0.000 0.439 43 D N 3.569 124.053 120.400 0.140 0.000 2.367 43 D HA 0.039 4.679 4.640 -0.000 0.000 0.207 43 D C -0.802 175.622 176.300 0.208 0.000 1.034 43 D CA 0.782 54.862 54.000 0.133 0.000 0.861 43 D CB 0.254 41.116 40.800 0.103 0.000 0.943 43 D HN 0.458 nan 8.370 nan 0.000 0.515 44 Y N 0.319 120.675 120.300 0.094 0.000 2.436 44 Y HA 0.340 4.890 4.550 -0.000 0.000 0.327 44 Y C -1.729 174.294 175.900 0.206 0.000 1.138 44 Y CA -0.816 57.347 58.100 0.105 0.000 1.042 44 Y CB 1.285 39.775 38.460 0.049 0.000 1.302 44 Y HN -0.113 nan 8.280 nan 0.000 0.439 45 H N 5.602 124.474 119.070 -0.329 0.000 3.298 45 H HA 0.213 4.769 4.556 -0.000 0.000 0.328 45 H C -0.415 174.744 175.328 -0.281 0.000 1.278 45 H CA -0.228 55.733 56.048 -0.146 0.000 1.609 45 H CB 1.218 30.918 29.762 -0.103 0.000 2.082 45 H HN 1.002 nan 8.280 nan 0.000 0.465 46 E N 1.592 121.606 120.200 -0.310 0.000 2.204 46 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 46 E C 1.142 177.650 176.600 -0.153 0.000 0.990 46 E CA 1.807 58.030 56.400 -0.295 0.000 0.821 46 E CB 0.516 30.048 29.700 -0.280 0.000 0.750 46 E HN 0.571 nan 8.360 nan 0.000 0.477 47 T N 0.815 115.357 114.554 -0.020 0.000 2.904 47 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 47 T C 1.739 176.446 174.700 0.012 0.000 1.059 47 T CA 1.199 63.308 62.100 0.014 0.000 1.137 47 T CB -0.021 68.922 68.868 0.125 0.000 0.879 47 T HN 0.234 nan 8.240 nan 0.000 0.467 48 I N -1.245 119.340 120.570 0.026 0.000 4.327 48 I HA 0.411 4.581 4.170 -0.000 0.000 0.331 48 I C 0.406 176.488 176.117 -0.059 0.000 1.348 48 I CA -1.051 60.209 61.300 -0.067 0.000 1.152 48 I CB -0.783 37.120 38.000 -0.162 0.000 1.151 48 I HN 0.143 nan 8.210 nan 0.000 0.410 49 M N 0.615 120.182 119.600 -0.055 0.000 2.243 49 M HA 0.630 5.110 4.480 -0.000 0.000 0.341 49 M C 1.177 177.447 176.300 -0.050 0.000 1.130 49 M CA 0.522 55.785 55.300 -0.062 0.000 1.162 49 M CB 1.087 33.623 32.600 -0.106 0.000 1.497 49 M HN 0.063 nan 8.290 nan 0.000 0.456 50 A N 3.088 125.888 122.820 -0.032 0.000 1.873 50 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 50 A C 1.343 178.918 177.584 -0.015 0.000 1.186 50 A CA 1.248 53.272 52.037 -0.021 0.000 0.616 50 A CB -0.874 18.119 19.000 -0.012 0.000 0.823 50 A HN 1.026 nan 8.150 nan 0.000 0.442 51 A N -0.711 122.104 122.820 -0.009 0.000 2.445 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 51 A C 0.333 177.918 177.584 0.001 0.000 1.075 51 A CA 0.344 52.384 52.037 0.006 0.000 0.777 51 A CB -0.042 18.974 19.000 0.027 0.000 1.013 51 A HN 1.510 nan 8.150 nan 0.000 0.493 52 A N 0.573 123.400 122.820 0.013 0.000 2.485 52 A HA 0.893 5.213 4.320 -0.000 0.000 0.292 52 A C 0.861 178.466 177.584 0.034 0.000 1.147 52 A CA 0.254 52.301 52.037 0.016 0.000 0.750 52 A CB 0.518 19.521 19.000 0.005 0.000 1.331 52 A HN 2.841 nan 8.150 nan 0.000 0.419 53 G N 0.536 109.361 108.800 0.042 0.000 2.596 53 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.295 53 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.295 53 G C 0.487 175.423 174.900 0.059 0.000 1.240 53 G CA 0.896 46.023 45.100 0.045 0.000 0.985 53 G HN 0.790 nan 8.290 nan 0.000 0.555 54 D N 0.673 121.101 120.400 0.047 0.000 2.149 54 D HA 0.007 4.647 4.640 -0.000 0.000 0.198 54 D C 2.764 179.095 176.300 0.052 0.000 0.990 54 D CA 2.145 56.174 54.000 0.048 0.000 0.839 54 D CB -0.698 40.123 40.800 0.035 0.000 0.948 54 D HN 0.788 nan 8.370 nan 0.000 0.460 55 A N 0.967 123.816 122.820 0.047 0.000 1.969 55 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 55 A C 2.319 179.948 177.584 0.074 0.000 1.169 55 A CA 1.859 53.925 52.037 0.049 0.000 0.635 55 A CB -0.466 18.555 19.000 0.036 0.000 0.810 55 A HN 0.237 nan 8.150 nan 0.000 0.445 56 A N -0.039 122.838 122.820 0.095 0.000 1.898 56 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 56 A C 1.918 179.643 177.584 0.236 0.000 1.181 56 A CA 1.476 53.615 52.037 0.170 0.000 0.620 56 A CB -0.483 18.607 19.000 0.150 0.000 0.819 56 A HN 0.606 nan 8.150 nan 0.000 0.442 57 E N -0.151 120.138 120.200 0.148 0.000 2.110 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 57 E C 2.290 178.910 176.600 0.034 0.000 0.988 57 E CA 0.966 57.416 56.400 0.083 0.000 0.804 57 E CB -0.286 29.457 29.700 0.072 0.000 0.745 57 E HN 0.616 nan 8.360 nan 0.000 0.458 58 A N 1.595 124.442 122.820 0.046 0.000 1.930 58 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 58 A C 2.411 180.012 177.584 0.028 0.000 1.175 58 A CA 1.522 53.575 52.037 0.025 0.000 0.627 58 A CB -0.503 18.515 19.000 0.029 0.000 0.815 58 A HN 0.281 nan 8.150 nan 0.000 0.443 59 A N -0.347 122.515 122.820 0.070 0.000 1.908 59 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 59 A C 2.127 179.746 177.584 0.058 0.000 1.181 59 A CA 1.796 53.889 52.037 0.092 0.000 0.627 59 A CB -0.633 18.459 19.000 0.154 0.000 0.818 59 A HN 0.671 nan 8.150 nan 0.000 0.445 60 L N -0.055 121.174 121.223 0.010 0.000 2.017 60 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 60 L C 2.358 179.092 176.870 -0.226 0.000 1.073 60 L CA 2.659 57.342 54.840 -0.262 0.000 0.745 60 L CB -0.670 41.020 42.059 -0.616 0.000 0.894 60 L HN 0.510 nan 8.230 nan 0.000 0.432 61 E N -0.273 119.838 120.200 -0.148 0.000 2.058 61 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 61 E C 2.121 178.665 176.600 -0.094 0.000 0.997 61 E CA 1.930 58.258 56.400 -0.120 0.000 0.801 61 E CB -0.257 29.400 29.700 -0.073 0.000 0.746 61 E HN 0.765 nan 8.360 nan 0.000 0.450 62 Q N -0.168 119.598 119.800 -0.056 0.000 2.084 62 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 62 Q C 2.048 178.024 176.000 -0.039 0.000 0.978 62 Q CA 1.855 57.643 55.803 -0.025 0.000 0.844 62 Q CB -0.183 28.557 28.738 0.004 0.000 0.898 62 Q HN 0.282 nan 8.270 nan 0.000 0.426 63 A N -0.085 122.685 122.820 -0.082 0.000 1.873 63 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 63 A C 2.198 179.622 177.584 -0.267 0.000 1.186 63 A CA 1.426 53.389 52.037 -0.122 0.000 0.616 63 A CB -0.671 18.249 19.000 -0.134 0.000 0.823 63 A HN 0.305 nan 8.150 nan 0.000 0.442 64 V N 1.029 120.692 119.914 -0.419 0.000 2.427 64 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 64 V C 1.519 177.553 176.094 -0.101 0.000 1.051 64 V CA 1.891 63.849 62.300 -0.569 0.000 1.048 64 V CB -0.741 30.802 31.823 -0.466 0.000 0.666 64 V HN 0.549 nan 8.190 nan 0.000 0.456 65 N N -0.284 118.387 118.700 -0.048 0.000 2.270 65 N HA 0.073 4.812 4.740 -0.000 0.000 0.198 65 N C 0.737 176.276 175.510 0.050 0.000 1.117 65 N CA 0.147 53.210 53.050 0.021 0.000 0.845 65 N CB 0.379 38.863 38.487 -0.005 0.000 0.980 65 N HN 0.324 nan 8.380 nan 0.000 0.486 66 S N 2.321 118.066 115.700 0.076 0.000 2.549 66 S HA 0.091 4.561 4.470 -0.000 0.000 0.286 66 S C -1.051 173.601 174.600 0.086 0.000 1.314 66 S CA -1.042 57.220 58.200 0.104 0.000 1.062 66 S CB 0.887 64.187 63.200 0.166 0.000 0.865 66 S HN 0.137 nan 8.310 nan 0.000 0.498 67 P HA -0.087 nan 4.420 nan 0.000 0.230 67 P C 0.648 177.866 177.300 -0.137 0.000 1.158 67 P CA 1.058 64.097 63.100 -0.102 0.000 0.769 67 P CB -0.073 31.507 31.700 -0.200 0.000 0.807 68 H N -0.460 118.649 119.070 0.064 0.000 2.535 68 H HA 0.199 4.755 4.556 -0.000 0.000 0.273 68 H C 1.365 176.744 175.328 0.084 0.000 0.983 68 H CA 1.139 57.225 56.048 0.063 0.000 1.238 68 H CB -0.143 29.657 29.762 0.062 0.000 1.412 68 H HN 0.191 nan 8.280 nan 0.000 0.562 69 G N 1.123 110.049 108.800 0.210 0.000 2.758 69 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 69 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 69 G C -0.684 174.383 174.900 0.278 0.000 1.389 69 G CA -0.211 45.001 45.100 0.186 0.000 0.845 69 G HN 0.418 nan 8.290 nan 0.000 0.572 70 F N -1.390 118.603 119.950 0.072 0.000 2.626 70 F HA 0.859 5.386 4.527 -0.000 0.000 0.311 70 F C -0.451 175.383 175.800 0.057 0.000 1.088 70 F CA -2.086 55.955 58.000 0.069 0.000 0.949 70 F CB 1.149 40.182 39.000 0.056 0.000 1.322 70 F HN 0.557 nan 8.300 nan 0.000 0.461 71 I N 2.466 123.099 120.570 0.104 0.000 2.392 71 I HA 0.654 4.824 4.170 -0.000 0.000 0.295 71 I C -0.090 176.126 176.117 0.164 0.000 0.985 71 I CA -0.995 60.302 61.300 -0.006 0.000 1.221 71 I CB 1.681 39.701 38.000 0.033 0.000 1.366 71 I HN 0.915 nan 8.210 nan 0.000 0.467 72 A N 6.465 129.316 122.820 0.052 0.000 2.292 72 A HA 0.741 5.061 4.320 -0.000 0.000 0.319 72 A C -0.631 176.938 177.584 -0.025 0.000 1.206 72 A CA -0.469 51.644 52.037 0.126 0.000 0.835 72 A CB 0.976 20.059 19.000 0.138 0.000 1.164 72 A HN 0.461 nan 8.150 nan 0.000 0.505 73 V N 3.265 123.127 119.914 -0.086 0.000 2.448 73 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 73 V C -0.433 175.370 176.094 -0.485 0.000 1.025 73 V CA -0.457 61.677 62.300 -0.276 0.000 0.859 73 V CB 1.518 33.155 31.823 -0.309 0.000 0.988 73 V HN 0.639 nan 8.190 nan 0.000 0.431 74 V N 4.263 123.963 119.914 -0.358 0.000 2.448 74 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 74 V C -0.188 175.750 176.094 -0.259 0.000 1.025 74 V CA -0.601 61.519 62.300 -0.299 0.000 0.859 74 V CB 1.772 33.512 31.823 -0.140 0.000 0.988 74 V HN 0.965 nan 8.190 nan 0.000 0.431 75 E N 3.361 123.399 120.200 -0.270 0.000 2.171 75 E HA 0.662 5.012 4.350 -0.000 0.000 0.271 75 E C -0.010 176.582 176.600 -0.014 0.000 0.916 75 E CA 0.186 56.534 56.400 -0.087 0.000 0.774 75 E CB 1.799 31.502 29.700 0.004 0.000 1.128 75 E HN 1.164 nan 8.360 nan 0.000 0.403 76 G N 1.974 110.785 108.800 0.019 0.000 2.675 76 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 76 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 76 G C 0.026 174.943 174.900 0.029 0.000 1.215 76 G CA -0.643 44.483 45.100 0.045 0.000 0.777 76 G HN 0.762 nan 8.290 nan 0.000 0.638 77 G N -0.837 107.987 108.800 0.040 0.000 2.572 77 G HA2 0.610 4.569 3.960 -0.000 0.000 0.261 77 G HA3 0.610 4.569 3.960 -0.000 0.000 0.261 77 G C 0.245 175.171 174.900 0.045 0.000 1.197 77 G CA -0.724 44.401 45.100 0.040 0.000 0.870 77 G HN 0.972 nan 8.290 nan 0.000 0.548 78 I N 2.192 122.790 120.570 0.047 0.000 2.312 78 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 78 I C -2.027 174.127 176.117 0.062 0.000 1.008 78 I CA -2.053 59.281 61.300 0.056 0.000 1.226 78 I CB 2.213 40.246 38.000 0.056 0.000 1.371 78 I HN 0.208 nan 8.210 nan 0.000 0.468 79 P HA 0.098 nan 4.420 nan 0.000 0.276 79 P C 0.573 177.936 177.300 0.106 0.000 1.253 79 P CA -0.153 63.001 63.100 0.091 0.000 0.766 79 P CB 0.799 32.578 31.700 0.132 0.000 0.845 80 T N -0.532 114.079 114.554 0.095 0.000 2.985 80 T HA 0.359 4.709 4.350 -0.000 0.000 0.254 80 T C 0.841 175.600 174.700 0.099 0.000 1.021 80 T CA -0.076 62.075 62.100 0.086 0.000 0.957 80 T CB -0.074 68.832 68.868 0.062 0.000 1.047 80 T HN 0.352 nan 8.240 nan 0.000 0.511 81 A N 1.148 124.055 122.820 0.146 0.000 2.466 81 A HA 0.634 4.954 4.320 -0.000 0.000 0.238 81 A C 1.445 179.129 177.584 0.166 0.000 1.074 81 A CA 0.117 52.256 52.037 0.171 0.000 0.774 81 A CB -1.010 18.124 19.000 0.224 0.000 1.015 81 A HN 1.773 nan 8.150 nan 0.000 0.498 82 A N 1.560 124.438 122.820 0.097 0.000 2.745 82 A HA -0.221 4.099 4.320 -0.000 0.000 0.296 82 A C 0.885 178.456 177.584 -0.022 0.000 1.500 82 A CA 1.445 53.488 52.037 0.010 0.000 0.766 82 A CB -2.349 16.604 19.000 -0.078 0.000 1.030 82 A HN 2.159 nan 8.150 nan 0.000 0.489 83 N N -2.578 116.128 118.700 0.009 0.000 2.741 83 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 83 N C 1.086 176.603 175.510 0.010 0.000 1.115 83 N CA 1.744 54.797 53.050 0.005 0.000 0.724 83 N CB -1.097 37.384 38.487 -0.010 0.000 1.090 83 N HN 2.584 nan 8.380 nan 0.000 0.558 84 G N -0.125 108.694 108.800 0.032 0.000 2.176 84 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 84 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 84 G C 0.731 175.645 174.900 0.023 0.000 0.979 84 G CA 0.553 45.684 45.100 0.052 0.000 0.641 84 G HN 0.624 nan 8.290 nan 0.000 0.530 85 I N -2.476 118.052 120.570 -0.071 0.000 3.001 85 I HA 0.221 4.391 4.170 -0.000 0.000 0.268 85 I C 1.917 177.949 176.117 -0.142 0.000 1.267 85 I CA 0.331 61.550 61.300 -0.136 0.000 1.472 85 I CB -0.731 37.145 38.000 -0.208 0.000 1.089 85 I HN 0.142 nan 8.210 nan 0.000 0.468 86 Y N 2.221 122.528 120.300 0.011 0.000 2.571 86 Y HA 0.381 4.930 4.550 -0.000 0.000 0.294 86 Y C 1.558 177.467 175.900 0.014 0.000 1.141 86 Y CA 0.201 58.306 58.100 0.009 0.000 1.308 86 Y CB -0.292 38.171 38.460 0.005 0.000 1.002 86 Y HN 0.311 nan 8.280 nan 0.000 0.551 87 G N 0.272 109.154 108.800 0.137 0.000 2.744 87 G HA2 0.584 4.544 3.960 -0.000 0.000 0.286 87 G HA3 0.584 4.544 3.960 -0.000 0.000 0.286 87 G C -1.132 173.813 174.900 0.075 0.000 1.497 87 G CA -0.829 44.332 45.100 0.102 0.000 1.070 87 G HN -0.061 nan 8.290 nan 0.000 0.539 88 K N 1.106 121.543 120.400 0.062 0.000 2.426 88 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 88 K C -1.247 175.393 176.600 0.066 0.000 0.941 88 K CA -0.911 55.410 56.287 0.056 0.000 0.808 88 K CB 3.393 35.905 32.500 0.019 0.000 1.265 88 K HN 0.274 nan 8.250 nan 0.000 0.432 89 V N 1.372 121.340 119.914 0.091 0.000 2.531 89 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 89 V C 0.170 176.335 176.094 0.119 0.000 1.034 89 V CA -0.575 61.788 62.300 0.105 0.000 0.865 89 V CB 1.265 33.170 31.823 0.137 0.000 0.995 89 V HN 1.032 nan 8.190 nan 0.000 0.424 90 A N 4.346 127.213 122.820 0.079 0.000 2.799 90 A HA -0.276 4.044 4.320 -0.000 0.000 0.287 90 A C 1.183 178.685 177.584 -0.136 0.000 1.484 90 A CA 1.368 53.435 52.037 0.051 0.000 0.813 90 A CB -2.179 16.921 19.000 0.167 0.000 1.009 90 A HN 1.611 nan 8.150 nan 0.000 0.545 91 N N -1.964 116.657 118.700 -0.132 0.000 2.741 91 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 91 N C -0.281 175.016 175.510 -0.356 0.000 1.112 91 N CA 1.230 54.147 53.050 -0.222 0.000 0.750 91 N CB -0.840 37.517 38.487 -0.216 0.000 1.119 91 N HN 0.897 nan 8.380 nan 0.000 0.561 92 H N 0.392 119.469 119.070 0.011 0.000 2.492 92 H HA 0.212 4.768 4.556 -0.000 0.000 0.345 92 H C 0.436 175.773 175.328 0.016 0.000 1.136 92 H CA 0.196 56.250 56.048 0.009 0.000 1.202 92 H CB 1.621 31.387 29.762 0.007 0.000 1.524 92 H HN 0.187 nan 8.280 nan 0.000 0.506 93 T N -0.519 114.113 114.554 0.130 0.000 2.926 93 T HA 0.060 4.409 4.350 -0.000 0.000 0.307 93 T C 1.664 176.422 174.700 0.095 0.000 1.059 93 T CA -0.550 61.602 62.100 0.087 0.000 1.122 93 T CB 0.742 69.647 68.868 0.063 0.000 0.972 93 T HN 0.537 nan 8.240 nan 0.000 0.545 94 M N 1.369 121.020 119.600 0.085 0.000 2.149 94 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 94 M C 2.044 178.383 176.300 0.064 0.000 1.064 94 M CA 1.228 56.574 55.300 0.077 0.000 1.102 94 M CB -0.614 32.034 32.600 0.081 0.000 1.369 94 M HN 0.659 nan 8.290 nan 0.000 0.408 95 L N 0.905 122.169 121.223 0.068 0.000 2.012 95 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 95 L C 1.908 178.813 176.870 0.059 0.000 1.073 95 L CA 2.397 57.277 54.840 0.067 0.000 0.748 95 L CB -0.805 41.297 42.059 0.072 0.000 0.891 95 L HN 0.312 nan 8.230 nan 0.000 0.431 96 D N -0.837 119.597 120.400 0.058 0.000 2.117 96 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 96 D C 2.129 178.435 176.300 0.011 0.000 0.987 96 D CA 1.832 55.858 54.000 0.043 0.000 0.829 96 D CB -0.187 40.648 40.800 0.058 0.000 0.961 96 D HN 0.497 nan 8.370 nan 0.000 0.460 97 I N -0.010 120.567 120.570 0.011 0.000 2.127 97 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 97 I C 2.469 178.573 176.117 -0.020 0.000 1.075 97 I CA 0.938 62.221 61.300 -0.028 0.000 1.334 97 I CB -0.381 37.616 38.000 -0.006 0.000 1.040 97 I HN 0.250 nan 8.210 nan 0.000 0.405 98 C N -0.006 119.297 119.300 0.006 0.000 2.435 98 C HA -0.107 4.352 4.460 -0.000 0.000 0.279 98 C C 3.170 178.160 174.990 0.001 0.000 1.321 98 C CA 1.021 60.043 59.018 0.006 0.000 1.752 98 C CB -0.965 26.784 27.740 0.015 0.000 1.959 98 C HN 0.491 nan 8.230 nan 0.000 0.500 99 S N 0.313 116.017 115.700 0.007 0.000 2.382 99 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 99 S C 1.986 176.579 174.600 -0.011 0.000 1.027 99 S CA 1.218 59.416 58.200 -0.003 0.000 0.991 99 S CB -0.229 62.991 63.200 0.033 0.000 0.823 99 S HN 0.642 nan 8.310 nan 0.000 0.469 100 R N 0.228 120.720 120.500 -0.013 0.000 2.093 100 R HA 0.199 4.539 4.340 -0.000 0.000 0.224 100 R C 2.053 178.353 176.300 -0.001 0.000 1.101 100 R CA 0.979 57.068 56.100 -0.019 0.000 0.979 100 R CB -0.221 30.049 30.300 -0.048 0.000 0.877 100 R HN 0.384 nan 8.270 nan 0.000 0.441 101 I N 0.426 120.999 120.570 0.005 0.000 2.429 101 I HA -0.157 4.013 4.170 -0.000 0.000 0.247 101 I C 2.047 178.251 176.117 0.144 0.000 1.099 101 I CA 0.789 62.128 61.300 0.065 0.000 1.422 101 I CB -0.078 37.924 38.000 0.004 0.000 1.112 101 I HN 0.074 nan 8.210 nan 0.000 0.430 102 L N 0.917 122.181 121.223 0.068 0.000 2.083 102 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 102 L C -0.401 176.464 176.870 -0.007 0.000 1.083 102 L CA 1.324 56.188 54.840 0.040 0.000 0.752 102 L CB -1.934 40.124 42.059 -0.001 0.000 0.899 102 L HN 0.188 nan 8.230 nan 0.000 0.433 103 P HA -0.145 nan 4.420 nan 0.000 0.225 103 P C 1.128 178.410 177.300 -0.029 0.000 1.148 103 P CA 1.224 64.302 63.100 -0.036 0.000 0.779 103 P CB 0.022 31.700 31.700 -0.036 0.000 0.780 104 K N -0.962 119.451 120.400 0.020 0.000 2.361 104 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 104 K C 0.973 177.460 176.600 -0.188 0.000 1.039 104 K CA -0.112 56.197 56.287 0.037 0.000 1.001 104 K CB 0.006 32.634 32.500 0.213 0.000 0.795 104 K HN 0.071 nan 8.250 nan 0.000 0.495 105 A N 1.358 123.934 122.820 -0.406 0.000 2.407 105 A HA 0.014 4.334 4.320 -0.000 0.000 0.248 105 A C 0.974 178.254 177.584 -0.507 0.000 1.082 105 A CA -0.281 51.177 52.037 -0.966 0.000 0.785 105 A CB 0.468 19.071 19.000 -0.662 0.000 1.020 105 A HN 0.087 nan 8.150 nan 0.000 0.489 106 Q N -0.052 119.461 119.800 -0.479 0.000 2.172 106 Q HA 0.101 4.440 4.340 -0.000 0.000 0.200 106 Q C 0.588 176.493 176.000 -0.158 0.000 0.964 106 Q CA 1.539 57.228 55.803 -0.191 0.000 0.855 106 Q CB -0.290 28.419 28.738 -0.049 0.000 0.918 106 Q HN 0.916 nan 8.270 nan 0.000 0.444 107 A N -0.459 122.199 122.820 -0.270 0.000 2.594 107 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 107 A C -1.299 176.117 177.584 -0.281 0.000 1.071 107 A CA -0.609 51.233 52.037 -0.324 0.000 0.685 107 A CB 1.745 20.330 19.000 -0.691 0.000 1.285 107 A HN -0.067 nan 8.150 nan 0.000 0.405 108 V N 1.889 121.672 119.914 -0.218 0.000 2.540 108 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 108 V C -0.613 175.397 176.094 -0.140 0.000 1.035 108 V CA -0.243 61.965 62.300 -0.153 0.000 0.873 108 V CB 1.580 33.337 31.823 -0.110 0.000 0.992 108 V HN 0.707 nan 8.190 nan 0.000 0.428 109 I N 3.584 124.083 120.570 -0.119 0.000 2.389 109 I HA 0.665 4.835 4.170 -0.000 0.000 0.288 109 I C 0.366 176.441 176.117 -0.071 0.000 0.999 109 I CA -0.583 60.666 61.300 -0.084 0.000 1.129 109 I CB 1.860 39.819 38.000 -0.069 0.000 1.288 109 I HN 0.695 nan 8.210 nan 0.000 0.444 110 A N 6.507 129.292 122.820 -0.060 0.000 2.269 110 A HA 0.406 4.726 4.320 -0.000 0.000 0.302 110 A C -1.223 176.353 177.584 -0.012 0.000 1.266 110 A CA -0.146 51.849 52.037 -0.070 0.000 0.894 110 A CB 0.064 18.997 19.000 -0.112 0.000 1.147 110 A HN 0.600 nan 8.150 nan 0.000 0.537 111 Y N 2.535 122.751 120.300 -0.140 0.000 2.356 111 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 111 Y C 0.508 176.380 175.900 -0.047 0.000 0.958 111 Y CA 0.282 58.334 58.100 -0.078 0.000 1.196 111 Y CB 0.897 39.320 38.460 -0.062 0.000 1.137 111 Y HN 1.556 nan 8.280 nan 0.000 0.485 112 G N 3.205 111.740 108.800 -0.440 0.000 2.675 112 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.686 112 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.686 112 G C 0.460 175.240 174.900 -0.201 0.000 1.215 112 G CA -0.378 44.521 45.100 -0.335 0.000 0.777 112 G HN 0.645 nan 8.290 nan 0.000 0.638 113 T N 0.415 114.912 114.554 -0.095 0.000 2.803 113 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 113 T C 2.610 177.343 174.700 0.055 0.000 1.052 113 T CA 2.390 64.483 62.100 -0.013 0.000 1.136 113 T CB -0.357 68.668 68.868 0.262 0.000 0.864 113 T HN 0.747 nan 8.240 nan 0.000 0.467 114 C N 1.511 120.865 119.300 0.090 0.000 2.436 114 C HA 0.036 4.495 4.460 -0.000 0.000 0.277 114 C C 3.219 178.217 174.990 0.015 0.000 1.241 114 C CA 0.468 59.539 59.018 0.089 0.000 1.721 114 C CB -1.421 26.369 27.740 0.083 0.000 2.043 114 C HN 0.659 nan 8.230 nan 0.000 0.472 115 A N 0.912 123.706 122.820 -0.043 0.000 1.969 115 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 115 A C 2.256 179.761 177.584 -0.131 0.000 1.169 115 A CA 2.486 54.482 52.037 -0.069 0.000 0.635 115 A CB -1.026 17.926 19.000 -0.079 0.000 0.810 115 A HN 0.721 nan 8.150 nan 0.000 0.445 116 T N -3.687 110.695 114.554 -0.287 0.000 2.770 116 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 116 T C 1.108 175.596 174.700 -0.353 0.000 1.039 116 T CA 1.455 63.223 62.100 -0.554 0.000 1.142 116 T CB -0.345 67.815 68.868 -1.179 0.000 0.868 116 T HN 0.271 nan 8.240 nan 0.000 0.435 117 F N 0.561 120.537 119.950 0.044 0.000 2.817 117 F HA 0.631 5.157 4.527 -0.000 0.000 0.333 117 F C 1.935 177.780 175.800 0.075 0.000 1.085 117 F CA -0.724 57.311 58.000 0.059 0.000 1.170 117 F CB 0.435 39.482 39.000 0.078 0.000 1.066 117 F HN 0.500 nan 8.300 nan 0.000 0.564 118 G N -0.230 108.692 108.800 0.202 0.000 2.376 118 G HA2 0.116 4.076 3.960 -0.000 0.000 0.208 118 G HA3 0.116 4.076 3.960 -0.000 0.000 0.208 118 G C 1.019 176.010 174.900 0.151 0.000 1.032 118 G CA 0.096 45.284 45.100 0.146 0.000 0.641 118 G HN 1.067 nan 8.290 nan 0.000 0.503 119 G N -1.116 107.838 108.800 0.257 0.000 2.601 119 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.252 119 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.252 119 G C 1.297 176.273 174.900 0.127 0.000 1.294 119 G CA 1.893 47.194 45.100 0.334 0.000 0.912 119 G HN 1.717 nan 8.290 nan 0.000 0.574 120 V N 1.613 121.467 119.914 -0.100 0.000 2.343 120 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 120 V C 2.986 178.783 176.094 -0.494 0.000 1.051 120 V CA 3.266 65.060 62.300 -0.845 0.000 1.036 120 V CB -0.503 30.793 31.823 -0.879 0.000 0.654 120 V HN 0.903 nan 8.190 nan 0.000 0.451 121 Q N 0.307 119.962 119.800 -0.242 0.000 2.369 121 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 121 Q C 1.834 177.754 176.000 -0.133 0.000 0.963 121 Q CA 1.632 57.328 55.803 -0.179 0.000 0.894 121 Q CB -0.558 28.111 28.738 -0.115 0.000 0.965 121 Q HN 0.644 nan 8.270 nan 0.000 0.475 122 A N 0.865 123.634 122.820 -0.086 0.000 2.251 122 A HA 0.489 4.809 4.320 -0.000 0.000 0.209 122 A C 1.197 178.757 177.584 -0.040 0.000 1.187 122 A CA 0.337 52.354 52.037 -0.033 0.000 0.823 122 A CB -0.221 18.800 19.000 0.036 0.000 0.846 122 A HN 0.452 nan 8.150 nan 0.000 0.486 123 A N 0.564 123.325 122.820 -0.099 0.000 2.425 123 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 123 A C 0.356 177.896 177.584 -0.074 0.000 1.077 123 A CA -0.265 51.728 52.037 -0.073 0.000 0.781 123 A CB 0.035 18.942 19.000 -0.155 0.000 1.020 123 A HN 0.468 nan 8.150 nan 0.000 0.494 124 K N 1.586 121.959 120.400 -0.045 0.000 2.489 124 K HA 0.127 4.447 4.320 -0.000 0.000 0.278 124 K C -1.635 174.927 176.600 -0.062 0.000 1.000 124 K CA -0.472 55.788 56.287 -0.046 0.000 1.012 124 K CB 0.370 32.851 32.500 -0.032 0.000 0.903 124 K HN 0.542 nan 8.250 nan 0.000 0.485 125 P HA 0.029 nan 4.420 nan 0.000 0.259 125 P C -0.832 176.432 177.300 -0.061 0.000 1.530 125 P CA -0.108 62.962 63.100 -0.051 0.000 1.022 125 P CB 0.089 31.762 31.700 -0.046 0.000 1.514 126 N N 1.793 120.446 118.700 -0.078 0.000 2.671 126 N HA -0.120 4.620 4.740 -0.000 0.000 0.261 126 N C -1.280 174.164 175.510 -0.111 0.000 1.053 126 N CA 0.479 53.477 53.050 -0.087 0.000 0.732 126 N CB -0.736 37.721 38.487 -0.051 0.000 0.887 126 N HN 0.199 nan 8.380 nan 0.000 0.546 127 P HA -0.117 nan 4.420 nan 0.000 0.220 127 P C 1.063 178.154 177.300 -0.348 0.000 1.148 127 P CA 1.739 64.713 63.100 -0.211 0.000 0.803 127 P CB -0.154 31.410 31.700 -0.228 0.000 0.782 128 T N -5.187 109.140 114.554 -0.379 0.000 3.086 128 T HA 0.354 4.703 4.350 -0.000 0.000 0.250 128 T C 1.311 175.964 174.700 -0.079 0.000 1.074 128 T CA 0.322 62.175 62.100 -0.411 0.000 0.988 128 T CB -1.118 67.516 68.868 -0.390 0.000 0.988 128 T HN 0.229 nan 8.240 nan 0.000 0.530 129 G N 1.559 110.327 108.800 -0.054 0.000 2.323 129 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.292 129 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.292 129 G C 0.242 175.152 174.900 0.018 0.000 1.040 129 G CA -0.108 44.994 45.100 0.004 0.000 0.942 129 G HN 1.209 nan 8.290 nan 0.000 0.506 130 A N -0.315 122.504 122.820 -0.003 0.000 2.440 130 A HA 0.679 4.999 4.320 -0.000 0.000 0.251 130 A C 0.627 178.233 177.584 0.036 0.000 1.089 130 A CA 0.435 52.482 52.037 0.018 0.000 0.779 130 A CB 0.561 19.560 19.000 -0.002 0.000 1.022 130 A HN 0.551 nan 8.150 nan 0.000 0.492 131 K N 1.212 121.642 120.400 0.051 0.000 2.435 131 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 131 K C 0.360 177.001 176.600 0.069 0.000 0.954 131 K CA -0.534 55.792 56.287 0.065 0.000 0.820 131 K CB 2.164 34.703 32.500 0.065 0.000 1.292 131 K HN 0.838 nan 8.250 nan 0.000 0.436 132 G N 0.188 109.041 108.800 0.088 0.000 2.636 132 G HA2 0.110 4.070 3.960 -0.000 0.000 0.246 132 G HA3 0.110 4.070 3.960 -0.000 0.000 0.246 132 G C 1.050 175.978 174.900 0.046 0.000 1.216 132 G CA -0.569 44.572 45.100 0.068 0.000 0.854 132 G HN 0.314 nan 8.290 nan 0.000 0.572 133 V N 1.268 121.189 119.914 0.013 0.000 2.287 133 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 133 V C 2.675 178.778 176.094 0.015 0.000 1.053 133 V CA 2.064 64.367 62.300 0.005 0.000 1.027 133 V CB -0.476 31.331 31.823 -0.026 0.000 0.646 133 V HN 0.657 nan 8.190 nan 0.000 0.447 134 N N -0.031 118.680 118.700 0.018 0.000 2.244 134 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 134 N C 1.635 177.174 175.510 0.049 0.000 1.016 134 N CA 1.491 54.555 53.050 0.024 0.000 0.866 134 N CB -0.434 38.071 38.487 0.030 0.000 0.980 134 N HN 0.572 nan 8.380 nan 0.000 0.430 135 D N 0.757 121.198 120.400 0.068 0.000 2.084 135 D HA 0.005 4.644 4.640 -0.000 0.000 0.196 135 D C 1.752 178.106 176.300 0.090 0.000 0.985 135 D CA 1.347 55.393 54.000 0.078 0.000 0.826 135 D CB -0.203 40.647 40.800 0.084 0.000 0.978 135 D HN 0.156 nan 8.370 nan 0.000 0.456 136 A N -0.007 122.865 122.820 0.087 0.000 1.933 136 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 136 A C 2.136 179.825 177.584 0.175 0.000 1.175 136 A CA 1.114 53.218 52.037 0.112 0.000 0.628 136 A CB -0.466 18.585 19.000 0.086 0.000 0.814 136 A HN 0.402 nan 8.150 nan 0.000 0.444 137 L N -1.573 119.703 121.223 0.088 0.000 2.910 137 L HA 0.180 4.520 4.340 -0.000 0.000 0.252 137 L C 1.702 178.512 176.870 -0.100 0.000 1.195 137 L CA -0.124 54.691 54.840 -0.043 0.000 1.003 137 L CB 0.009 42.022 42.059 -0.077 0.000 1.328 137 L HN 0.319 nan 8.230 nan 0.000 0.540 138 K N 1.098 121.533 120.400 0.058 0.000 2.089 138 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 138 K C 2.023 178.638 176.600 0.024 0.000 1.048 138 K CA 2.452 58.769 56.287 0.050 0.000 0.926 138 K CB -0.065 32.490 32.500 0.092 0.000 0.714 138 K HN 0.638 nan 8.250 nan 0.000 0.448 139 H N -1.388 117.688 119.070 0.010 0.000 2.524 139 H HA 0.014 4.570 4.556 -0.000 0.000 0.282 139 H C 1.396 176.728 175.328 0.006 0.000 1.016 139 H CA 0.787 56.840 56.048 0.008 0.000 1.270 139 H CB -0.081 29.687 29.762 0.010 0.000 1.394 139 H HN 0.131 nan 8.280 nan 0.000 0.568 140 L N 0.171 121.121 121.223 -0.456 0.000 2.607 140 L HA 0.357 4.697 4.340 -0.000 0.000 0.228 140 L C 1.440 178.223 176.870 -0.144 0.000 1.123 140 L CA 0.311 54.976 54.840 -0.292 0.000 0.890 140 L CB 0.382 42.227 42.059 -0.357 0.000 1.103 140 L HN 0.692 nan 8.230 nan 0.000 0.468 141 G N 0.473 109.212 108.800 -0.102 0.000 2.148 141 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 141 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 141 G C 0.275 175.139 174.900 -0.060 0.000 0.981 141 G CA 0.077 45.142 45.100 -0.059 0.000 0.670 141 G HN 0.118 nan 8.290 nan 0.000 0.528 142 V N 0.616 120.484 119.914 -0.076 0.000 2.521 142 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 142 V C 0.675 176.742 176.094 -0.045 0.000 1.034 142 V CA 0.563 62.824 62.300 -0.065 0.000 1.045 142 V CB 1.279 33.059 31.823 -0.072 0.000 0.974 142 V HN 0.323 nan 8.190 nan 0.000 0.480 143 K N 4.321 124.694 120.400 -0.045 0.000 2.646 143 K HA 0.584 4.904 4.320 -0.000 0.000 0.210 143 K C -0.318 176.254 176.600 -0.047 0.000 1.020 143 K CA -0.272 55.995 56.287 -0.033 0.000 1.040 143 K CB 1.729 34.215 32.500 -0.024 0.000 1.253 143 K HN 0.762 nan 8.250 nan 0.000 0.532 144 A N 3.048 125.839 122.820 -0.050 0.000 2.388 144 A HA 0.343 4.663 4.320 -0.000 0.000 0.257 144 A C 0.255 177.804 177.584 -0.058 0.000 1.095 144 A CA -0.476 51.521 52.037 -0.065 0.000 0.791 144 A CB 0.010 18.970 19.000 -0.067 0.000 1.029 144 A HN 0.711 nan 8.150 nan 0.000 0.489 145 I N 2.631 123.163 120.570 -0.064 0.000 2.598 145 I HA -0.029 4.140 4.170 -0.000 0.000 0.284 145 I C -0.032 176.053 176.117 -0.054 0.000 1.140 145 I CA 0.100 61.374 61.300 -0.045 0.000 1.420 145 I CB 0.185 38.165 38.000 -0.033 0.000 1.387 145 I HN 0.510 nan 8.210 nan 0.000 0.553 146 N N 7.754 126.406 118.700 -0.080 0.000 2.426 146 N HA 0.350 5.090 4.740 -0.000 0.000 0.257 146 N C -0.649 174.753 175.510 -0.181 0.000 1.002 146 N CA -0.336 52.612 53.050 -0.171 0.000 0.942 146 N CB 1.568 39.913 38.487 -0.238 0.000 1.112 146 N HN 0.341 nan 8.380 nan 0.000 0.499 147 I N 2.079 122.591 120.570 -0.097 0.000 2.388 147 I HA 0.329 4.498 4.170 -0.000 0.000 0.281 147 I C 0.597 176.664 176.117 -0.083 0.000 1.046 147 I CA -0.858 60.470 61.300 0.046 0.000 1.187 147 I CB 0.083 38.283 38.000 0.334 0.000 1.351 147 I HN 0.300 nan 8.210 nan 0.000 0.472 148 A N 4.290 126.956 122.820 -0.257 0.000 2.271 148 A HA 0.939 5.259 4.320 -0.000 0.000 0.288 148 A C 0.537 178.169 177.584 0.080 0.000 1.094 148 A CA 0.237 52.152 52.037 -0.203 0.000 0.828 148 A CB 0.977 19.831 19.000 -0.244 0.000 1.091 148 A HN 1.044 nan 8.150 nan 0.000 0.493 149 G N -2.356 106.458 108.800 0.024 0.000 2.362 149 G HA2 0.270 4.230 3.960 -0.000 0.000 0.656 149 G HA3 0.270 4.230 3.960 -0.000 0.000 0.656 149 G C -0.747 174.138 174.900 -0.025 0.000 1.376 149 G CA -0.128 44.985 45.100 0.022 0.000 0.971 149 G HN 1.916 nan 8.290 nan 0.000 0.636 150 C N 3.399 122.683 119.300 -0.027 0.000 3.335 150 C HA 0.686 5.146 4.460 -0.000 0.000 0.217 150 C C -1.351 173.645 174.990 0.012 0.000 1.330 150 C CA -0.877 58.172 59.018 0.051 0.000 1.470 150 C CB -1.035 26.828 27.740 0.206 0.000 1.806 150 C HN 0.799 nan 8.230 nan 0.000 0.468 151 P HA 0.566 nan 4.420 nan 0.000 0.280 151 P C -2.917 174.385 177.300 0.003 0.000 1.272 151 P CA -1.461 61.621 63.100 -0.030 0.000 0.819 151 P CB 0.389 32.097 31.700 0.014 0.000 1.122 152 P HA 0.075 nan 4.420 nan 0.000 0.273 152 P C 0.066 177.531 177.300 0.275 0.000 1.250 152 P CA -0.219 62.929 63.100 0.080 0.000 0.793 152 P CB 0.228 31.896 31.700 -0.053 0.000 1.011 153 N N 2.045 120.900 118.700 0.258 0.000 2.452 153 N HA 0.023 4.762 4.740 -0.000 0.000 0.266 153 N C -1.398 174.218 175.510 0.177 0.000 1.175 153 N CA -1.432 51.703 53.050 0.142 0.000 0.945 153 N CB 0.347 38.708 38.487 -0.210 0.000 1.063 153 N HN 0.231 nan 8.380 nan 0.000 0.472 154 P HA -0.149 nan 4.420 nan 0.000 0.222 154 P C 1.209 178.541 177.300 0.053 0.000 1.147 154 P CA 0.875 64.083 63.100 0.181 0.000 0.790 154 P CB -0.015 31.784 31.700 0.166 0.000 0.780 155 Y N 2.218 122.441 120.300 -0.129 0.000 2.193 155 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 155 Y C 1.927 177.576 175.900 -0.418 0.000 1.166 155 Y CA 1.898 59.864 58.100 -0.223 0.000 1.181 155 Y CB -0.747 37.561 38.460 -0.255 0.000 0.976 155 Y HN -0.086 nan 8.280 nan 0.000 0.520 156 N N 0.018 118.500 118.700 -0.364 0.000 2.300 156 N HA -0.122 4.618 4.740 -0.000 0.000 0.179 156 N C 1.741 177.045 175.510 -0.342 0.000 1.016 156 N CA 1.165 53.707 53.050 -0.848 0.000 0.876 156 N CB -0.559 37.621 38.487 -0.510 0.000 0.979 156 N HN 0.401 nan 8.380 nan 0.000 0.432 157 L N 0.839 122.004 121.223 -0.097 0.000 2.005 157 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 157 L C 1.959 178.764 176.870 -0.109 0.000 1.072 157 L CA 1.268 56.046 54.840 -0.103 0.000 0.744 157 L CB -0.646 41.195 42.059 -0.364 0.000 0.895 157 L HN -0.131 nan 8.230 nan 0.000 0.433 158 V N 0.249 120.077 119.914 -0.144 0.000 2.343 158 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 158 V C 2.621 178.660 176.094 -0.091 0.000 1.051 158 V CA 1.808 64.040 62.300 -0.113 0.000 1.036 158 V CB -1.689 30.057 31.823 -0.128 0.000 0.654 158 V HN 0.641 nan 8.190 nan 0.000 0.451 159 G N -0.593 108.098 108.800 -0.182 0.000 2.422 159 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 159 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 159 G C 1.686 176.726 174.900 0.233 0.000 1.146 159 G CA 1.553 46.655 45.100 0.002 0.000 0.769 159 G HN 0.478 nan 8.290 nan 0.000 0.547 160 T N 1.257 115.956 114.554 0.242 0.000 2.737 160 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 160 T C 2.398 177.233 174.700 0.226 0.000 1.038 160 T CA 0.929 63.187 62.100 0.264 0.000 1.144 160 T CB -0.150 68.856 68.868 0.231 0.000 0.866 160 T HN 0.242 nan 8.240 nan 0.000 0.434 161 I N 0.872 121.528 120.570 0.142 0.000 2.163 161 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 161 I C 2.479 178.708 176.117 0.187 0.000 1.085 161 I CA 0.979 62.374 61.300 0.158 0.000 1.347 161 I CB -0.468 37.580 38.000 0.080 0.000 1.044 161 I HN 0.084 nan 8.210 nan 0.000 0.408 162 V N 0.145 120.136 119.914 0.128 0.000 2.343 162 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 162 V C 2.280 178.443 176.094 0.116 0.000 1.051 162 V CA 2.030 64.383 62.300 0.089 0.000 1.036 162 V CB -0.821 31.028 31.823 0.044 0.000 0.654 162 V HN 0.404 nan 8.190 nan 0.000 0.451 163 Y N -0.030 120.313 120.300 0.072 0.000 2.097 163 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 163 Y C 2.498 178.443 175.900 0.075 0.000 1.152 163 Y CA 2.190 60.328 58.100 0.064 0.000 1.136 163 Y CB -0.605 37.902 38.460 0.078 0.000 0.975 163 Y HN 0.361 nan 8.280 nan 0.000 0.498 164 Y N 0.263 120.704 120.300 0.234 0.000 2.165 164 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 164 Y C 2.032 177.948 175.900 0.027 0.000 1.155 164 Y CA 1.959 60.143 58.100 0.141 0.000 1.164 164 Y CB -0.659 37.871 38.460 0.117 0.000 0.978 164 Y HN 0.176 nan 8.280 nan 0.000 0.513 165 L N 0.385 121.557 121.223 -0.086 0.000 2.083 165 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 165 L C 2.634 179.376 176.870 -0.213 0.000 1.083 165 L CA 1.915 56.642 54.840 -0.189 0.000 0.752 165 L CB -0.551 41.489 42.059 -0.032 0.000 0.899 165 L HN 0.191 nan 8.230 nan 0.000 0.433 166 K N -0.008 120.280 120.400 -0.188 0.000 2.076 166 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 166 K C 1.532 177.980 176.600 -0.254 0.000 1.051 166 K CA 1.183 57.348 56.287 -0.202 0.000 0.949 166 K CB 0.163 32.540 32.500 -0.205 0.000 0.726 166 K HN 0.301 nan 8.250 nan 0.000 0.443 167 N N 0.565 119.064 118.700 -0.335 0.000 2.282 167 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 167 N C -0.439 174.941 175.510 -0.217 0.000 1.099 167 N CA 0.250 53.115 53.050 -0.308 0.000 0.878 167 N CB 0.672 38.855 38.487 -0.506 0.000 0.993 167 N HN 0.027 nan 8.380 nan 0.000 0.481 168 K N -0.149 120.060 120.400 -0.318 0.000 3.069 168 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 168 K C -0.668 175.861 176.600 -0.118 0.000 1.082 168 K CA 0.747 56.813 56.287 -0.368 0.000 0.782 168 K CB -1.541 30.827 32.500 -0.219 0.000 1.230 168 K HN 0.411 nan 8.250 nan 0.000 0.488 169 A N -1.205 121.648 122.820 0.055 0.000 2.610 169 A HA 0.836 5.155 4.320 -0.000 0.000 0.291 169 A C -0.816 177.033 177.584 0.441 0.000 1.086 169 A CA -0.457 51.734 52.037 0.256 0.000 0.677 169 A CB 1.135 20.236 19.000 0.168 0.000 1.278 169 A HN 0.469 nan 8.150 nan 0.000 0.414 170 A N 1.712 124.722 122.820 0.317 0.000 2.386 170 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 170 A C -1.871 175.785 177.584 0.121 0.000 1.082 170 A CA -0.875 51.288 52.037 0.211 0.000 0.789 170 A CB -0.591 18.456 19.000 0.078 0.000 1.025 170 A HN 0.644 nan 8.150 nan 0.000 0.490 171 P HA 0.089 nan 4.420 nan 0.000 0.274 171 P C -0.220 176.939 177.300 -0.236 0.000 1.260 171 P CA -0.510 62.206 63.100 -0.641 0.000 0.793 171 P CB 0.326 31.412 31.700 -1.023 0.000 1.048 172 E N 0.155 120.231 120.200 -0.207 0.000 2.465 172 E HA 0.086 4.436 4.350 -0.000 0.000 0.260 172 E C -0.772 175.776 176.600 -0.087 0.000 0.980 172 E CA 0.036 56.375 56.400 -0.102 0.000 0.927 172 E CB -0.058 29.593 29.700 -0.082 0.000 0.934 172 E HN 0.274 nan 8.360 nan 0.000 0.459 173 L N 3.952 125.151 121.223 -0.040 0.000 2.342 173 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 173 L C 0.146 177.015 176.870 -0.002 0.000 1.008 173 L CA -1.287 53.543 54.840 -0.017 0.000 0.818 173 L CB 1.514 43.567 42.059 -0.010 0.000 1.296 173 L HN 0.683 nan 8.230 nan 0.000 0.427 174 D N -0.138 120.269 120.400 0.013 0.000 2.447 174 D HA 0.017 4.657 4.640 -0.000 0.000 0.265 174 D C 1.045 177.354 176.300 0.014 0.000 1.250 174 D CA -0.218 53.794 54.000 0.019 0.000 1.046 174 D CB 0.647 41.470 40.800 0.038 0.000 1.095 174 D HN 0.500 nan 8.370 nan 0.000 0.555 175 S N -1.240 114.467 115.700 0.012 0.000 2.555 175 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 175 S C 1.540 176.149 174.600 0.014 0.000 0.978 175 S CA 0.150 58.355 58.200 0.008 0.000 0.934 175 S CB -0.621 62.579 63.200 0.001 0.000 0.766 175 S HN 0.497 nan 8.310 nan 0.000 0.533 176 L N 0.792 122.030 121.223 0.025 0.000 2.700 176 L HA 0.361 4.700 4.340 -0.000 0.000 0.234 176 L C 0.506 177.438 176.870 0.104 0.000 1.156 176 L CA -0.220 54.666 54.840 0.076 0.000 0.946 176 L CB -0.659 41.448 42.059 0.080 0.000 1.216 176 L HN 0.214 nan 8.230 nan 0.000 0.493 177 N N 0.976 119.700 118.700 0.040 0.000 2.782 177 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 177 N C -0.102 175.395 175.510 -0.022 0.000 1.101 177 N CA 0.751 53.809 53.050 0.013 0.000 0.764 177 N CB -0.572 37.925 38.487 0.016 0.000 1.122 177 N HN 0.342 nan 8.380 nan 0.000 0.561 178 R N 0.125 120.597 120.500 -0.045 0.000 2.428 178 R HA 0.444 4.784 4.340 -0.000 0.000 0.294 178 R C -2.433 173.903 176.300 0.061 0.000 1.000 178 R CA -1.705 54.322 56.100 -0.121 0.000 0.960 178 R CB 0.786 30.811 30.300 -0.459 0.000 1.076 178 R HN 0.004 nan 8.270 nan 0.000 0.475 179 P HA -0.041 nan 4.420 nan 0.000 0.267 179 P C 0.718 178.096 177.300 0.131 0.000 1.209 179 P CA 0.204 63.375 63.100 0.118 0.000 0.763 179 P CB 0.804 32.575 31.700 0.117 0.000 0.816 180 T N 0.519 115.065 114.554 -0.013 0.000 2.929 180 T HA -0.211 4.139 4.350 -0.000 0.000 0.271 180 T C 1.452 176.080 174.700 -0.120 0.000 1.085 180 T CA 1.164 63.255 62.100 -0.015 0.000 1.125 180 T CB -0.906 67.939 68.868 -0.038 0.000 0.874 180 T HN 0.442 nan 8.240 nan 0.000 0.494 181 M N -1.134 118.270 119.600 -0.326 0.000 2.460 181 M HA 0.215 4.695 4.480 -0.000 0.000 0.263 181 M C 1.035 177.012 176.300 -0.539 0.000 1.071 181 M CA 1.396 56.397 55.300 -0.498 0.000 1.096 181 M CB -0.645 31.527 32.600 -0.714 0.000 1.408 181 M HN 0.196 nan 8.290 nan 0.000 0.463 182 F N -1.043 118.879 119.950 -0.047 0.000 2.680 182 F HA 0.338 4.865 4.527 -0.000 0.000 0.290 182 F C 0.881 176.405 175.800 -0.459 0.000 1.114 182 F CA -0.254 57.584 58.000 -0.270 0.000 1.333 182 F CB -0.020 38.737 39.000 -0.406 0.000 1.091 182 F HN -0.043 nan 8.300 nan 0.000 0.606 183 F N -0.343 119.681 119.950 0.123 0.000 2.668 183 F HA 0.402 4.929 4.527 -0.000 0.000 0.301 183 F C 1.976 177.794 175.800 0.030 0.000 1.106 183 F CA -0.212 57.839 58.000 0.084 0.000 1.289 183 F CB -0.137 38.924 39.000 0.102 0.000 1.006 183 F HN -0.034 nan 8.300 nan 0.000 0.535 184 G N -0.514 108.346 108.800 0.100 0.000 2.650 184 G HA2 0.016 3.976 3.960 -0.000 0.000 0.214 184 G HA3 0.016 3.976 3.960 -0.000 0.000 0.214 184 G C 0.565 175.483 174.900 0.031 0.000 1.136 184 G CA 0.232 45.362 45.100 0.051 0.000 0.789 184 G HN 0.271 nan 8.290 nan 0.000 0.536 185 Q N 0.223 120.033 119.800 0.016 0.000 2.377 185 Q HA 0.419 4.758 4.340 -0.000 0.000 0.271 185 Q C -0.308 175.699 176.000 0.012 0.000 1.077 185 Q CA -0.688 55.113 55.803 -0.002 0.000 0.820 185 Q CB 1.932 30.646 28.738 -0.040 0.000 1.347 185 Q HN 0.197 nan 8.270 nan 0.000 0.444 186 T N -2.117 112.449 114.554 0.020 0.000 2.900 186 T HA 0.077 4.426 4.350 -0.000 0.000 0.307 186 T C 1.341 176.047 174.700 0.010 0.000 1.065 186 T CA -0.634 61.489 62.100 0.039 0.000 1.105 186 T CB 0.621 69.531 68.868 0.069 0.000 0.979 186 T HN 0.344 nan 8.240 nan 0.000 0.544 187 V N 1.839 121.769 119.914 0.027 0.000 2.282 187 V HA -0.213 3.906 4.120 -0.000 0.000 0.249 187 V C 2.496 178.617 176.094 0.044 0.000 1.057 187 V CA 2.610 64.907 62.300 -0.004 0.000 1.032 187 V CB -1.335 30.536 31.823 0.080 0.000 0.645 187 V HN 1.129 nan 8.190 nan 0.000 0.447 188 H N 1.157 120.222 119.070 -0.008 0.000 2.353 188 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 188 H C 2.304 177.591 175.328 -0.070 0.000 1.090 188 H CA 2.089 58.116 56.048 -0.035 0.000 1.327 188 H CB -0.136 29.561 29.762 -0.109 0.000 1.383 188 H HN 0.713 nan 8.280 nan 0.000 0.508 189 E N -0.126 120.013 120.200 -0.101 0.000 2.338 189 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 189 E C 1.428 177.935 176.600 -0.153 0.000 1.007 189 E CA 1.096 57.395 56.400 -0.168 0.000 0.849 189 E CB -0.080 29.578 29.700 -0.069 0.000 0.774 189 E HN 0.665 nan 8.360 nan 0.000 0.506 190 Q N 0.124 119.843 119.800 -0.135 0.000 2.282 190 Q HA 0.161 4.500 4.340 -0.000 0.000 0.206 190 Q C 0.078 176.013 176.000 -0.109 0.000 0.878 190 Q CA -0.272 55.445 55.803 -0.142 0.000 0.944 190 Q CB 0.892 29.510 28.738 -0.199 0.000 1.100 190 Q HN 0.229 nan 8.270 nan 0.000 0.509 191 C N 1.933 121.203 119.300 -0.049 0.000 2.527 191 C HA 0.262 4.722 4.460 -0.000 0.000 0.396 191 C C -1.189 173.870 174.990 0.116 0.000 1.289 191 C CA -1.900 57.202 59.018 0.140 0.000 2.047 191 C CB 0.580 28.455 27.740 0.224 0.000 2.568 191 C HN 0.306 nan 8.230 nan 0.000 0.573 192 P HA -0.055 nan 4.420 nan 0.000 0.225 192 P C 0.942 178.313 177.300 0.118 0.000 1.148 192 P CA 1.260 64.440 63.100 0.133 0.000 0.779 192 P CB -0.107 31.699 31.700 0.177 0.000 0.780 193 R N -1.166 119.436 120.500 0.171 0.000 2.310 193 R HA 0.127 4.467 4.340 -0.000 0.000 0.202 193 R C 1.835 178.224 176.300 0.147 0.000 0.933 193 R CA -0.205 56.025 56.100 0.216 0.000 1.054 193 R CB -0.688 29.779 30.300 0.278 0.000 0.985 193 R HN 0.140 nan 8.270 nan 0.000 0.489 194 L N 2.432 123.676 121.223 0.035 0.000 2.051 194 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 194 L C -1.004 175.872 176.870 0.009 0.000 1.076 194 L CA 2.073 56.887 54.840 -0.043 0.000 0.758 194 L CB -0.773 41.167 42.059 -0.198 0.000 0.890 194 L HN 0.025 nan 8.230 nan 0.000 0.433 195 P HA -0.148 nan 4.420 nan 0.000 0.217 195 P C 1.299 178.469 177.300 -0.216 0.000 1.150 195 P CA 1.538 64.541 63.100 -0.161 0.000 0.832 195 P CB -0.265 31.287 31.700 -0.247 0.000 0.787 196 H N -1.866 117.122 119.070 -0.137 0.000 2.357 196 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 196 H C 1.968 177.120 175.328 -0.294 0.000 1.082 196 H CA 1.100 56.955 56.048 -0.322 0.000 1.342 196 H CB -1.149 28.407 29.762 -0.343 0.000 1.389 196 H HN 0.129 nan 8.280 nan 0.000 0.511 197 F N 2.443 122.352 119.950 -0.068 0.000 2.065 197 F HA -0.252 4.274 4.527 -0.000 0.000 0.298 197 F C 1.886 177.628 175.800 -0.097 0.000 1.112 197 F CA 1.766 59.763 58.000 -0.005 0.000 1.212 197 F CB -0.121 39.021 39.000 0.237 0.000 0.975 197 F HN -0.012 nan 8.300 nan 0.000 0.476 198 D N 0.361 120.833 120.400 0.119 0.000 2.149 198 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 198 D C 2.108 178.310 176.300 -0.163 0.000 0.990 198 D CA 1.458 55.460 54.000 0.003 0.000 0.839 198 D CB -0.549 40.271 40.800 0.032 0.000 0.948 198 D HN 0.393 nan 8.370 nan 0.000 0.460 199 A N -0.388 122.291 122.820 -0.235 0.000 2.238 199 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 199 A C 1.714 179.065 177.584 -0.388 0.000 1.177 199 A CA 0.921 52.790 52.037 -0.280 0.000 0.804 199 A CB -0.348 18.478 19.000 -0.289 0.000 0.823 199 A HN 0.229 nan 8.150 nan 0.000 0.482 200 G N -0.213 108.254 108.800 -0.555 0.000 2.198 200 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 200 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 200 G C -0.185 174.124 174.900 -0.985 0.000 1.025 200 G CA 0.438 45.090 45.100 -0.746 0.000 0.769 200 G HN 0.657 nan 8.290 nan 0.000 0.507 201 E N -0.112 119.436 120.200 -1.087 0.000 1.986 201 E HA 0.476 4.825 4.350 -0.000 0.000 0.264 201 E C -0.463 175.733 176.600 -0.675 0.000 1.023 201 E CA -0.449 55.331 56.400 -1.034 0.000 0.834 201 E CB 0.282 29.044 29.700 -1.564 0.000 1.111 201 E HN 0.287 nan 8.360 nan 0.000 0.417 202 F N 1.035 121.116 119.950 0.218 0.000 2.469 202 F HA 0.429 4.956 4.527 -0.000 0.000 0.332 202 F C 0.650 176.644 175.800 0.323 0.000 1.103 202 F CA -1.339 56.814 58.000 0.255 0.000 0.979 202 F CB 1.222 40.319 39.000 0.162 0.000 1.137 202 F HN 0.257 nan 8.300 nan 0.000 0.463 203 A N 4.829 127.875 122.820 0.376 0.000 2.492 203 A HA 0.332 4.651 4.320 -0.000 0.000 0.254 203 A C -1.629 175.980 177.584 0.043 0.000 1.091 203 A CA -0.899 51.211 52.037 0.121 0.000 0.768 203 A CB -0.196 18.805 19.000 0.002 0.000 1.028 203 A HN 0.592 nan 8.150 nan 0.000 0.498 204 P HA 0.036 nan 4.420 nan 0.000 0.240 204 P C 0.105 177.335 177.300 -0.118 0.000 1.190 204 P CA 1.007 64.088 63.100 -0.032 0.000 0.781 204 P CB 0.194 31.889 31.700 -0.009 0.000 0.931 205 S N -2.365 113.224 115.700 -0.185 0.000 2.587 205 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 205 S C 0.105 174.537 174.600 -0.279 0.000 1.154 205 S CA -0.637 57.426 58.200 -0.228 0.000 0.824 205 S CB -0.155 62.991 63.200 -0.090 0.000 1.118 205 S HN -0.230 nan 8.310 nan 0.000 0.462 206 F N 1.874 121.802 119.950 -0.037 0.000 2.325 206 F HA 0.087 4.613 4.527 -0.000 0.000 0.299 206 F C 2.628 178.404 175.800 -0.040 0.000 1.090 206 F CA 1.252 59.231 58.000 -0.036 0.000 1.392 206 F CB -0.042 38.933 39.000 -0.042 0.000 1.053 206 F HN 0.833 nan 8.300 nan 0.000 0.521 207 E N 0.926 121.185 120.200 0.098 0.000 2.435 207 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 207 E C 0.717 177.307 176.600 -0.017 0.000 1.029 207 E CA 0.523 56.945 56.400 0.037 0.000 0.865 207 E CB -0.705 29.009 29.700 0.024 0.000 0.833 207 E HN 0.337 nan 8.360 nan 0.000 0.510 208 S N 0.961 116.631 115.700 -0.051 0.000 2.584 208 S HA 0.061 4.531 4.470 -0.000 0.000 0.270 208 S C 0.891 175.410 174.600 -0.135 0.000 1.346 208 S CA -0.531 57.607 58.200 -0.103 0.000 1.018 208 S CB 1.352 64.470 63.200 -0.135 0.000 0.899 208 S HN -0.074 nan 8.310 nan 0.000 0.542 209 E N 1.656 121.751 120.200 -0.175 0.000 2.153 209 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 209 E C 1.822 178.206 176.600 -0.359 0.000 0.988 209 E CA 1.434 57.704 56.400 -0.216 0.000 0.811 209 E CB -0.533 29.046 29.700 -0.202 0.000 0.746 209 E HN 0.840 nan 8.360 nan 0.000 0.466 210 E N 0.817 120.712 120.200 -0.508 0.000 2.077 210 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 210 E C 1.960 178.302 176.600 -0.430 0.000 0.989 210 E CA 1.333 57.223 56.400 -0.850 0.000 0.800 210 E CB -0.320 28.879 29.700 -0.836 0.000 0.746 210 E HN 0.276 nan 8.360 nan 0.000 0.452 211 A N 1.038 123.732 122.820 -0.209 0.000 1.902 211 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 211 A C 2.151 179.704 177.584 -0.052 0.000 1.181 211 A CA 1.773 53.767 52.037 -0.071 0.000 0.623 211 A CB -0.504 18.480 19.000 -0.025 0.000 0.818 211 A HN 0.144 nan 8.150 nan 0.000 0.443 212 R N 0.101 120.549 120.500 -0.087 0.000 2.091 212 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 212 R C 1.573 177.844 176.300 -0.047 0.000 1.136 212 R CA 1.863 57.930 56.100 -0.054 0.000 0.959 212 R CB -0.220 30.040 30.300 -0.067 0.000 0.856 212 R HN 0.490 nan 8.270 nan 0.000 0.437 213 K N -0.927 119.408 120.400 -0.108 0.000 2.525 213 K HA 0.076 4.396 4.320 -0.000 0.000 0.192 213 K C 0.657 177.315 176.600 0.097 0.000 1.029 213 K CA 0.572 56.839 56.287 -0.033 0.000 1.029 213 K CB 0.450 32.865 32.500 -0.142 0.000 0.814 213 K HN 0.504 nan 8.250 nan 0.000 0.503 214 G N 1.050 109.893 108.800 0.073 0.000 2.149 214 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 214 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 214 G C -0.403 174.587 174.900 0.151 0.000 1.018 214 G CA -0.489 44.693 45.100 0.136 0.000 0.728 214 G HN 0.119 nan 8.290 nan 0.000 0.508 215 W N -0.589 120.533 121.300 -0.297 0.000 2.034 215 W HA 0.557 5.217 4.660 -0.000 0.000 0.357 215 W C 1.546 178.015 176.519 -0.083 0.000 1.326 215 W CA -0.981 56.091 57.345 -0.454 0.000 1.318 215 W CB -0.156 29.091 29.460 -0.355 0.000 1.193 215 W HN 0.466 nan 8.180 nan 0.000 0.620 216 C N 3.202 122.636 119.300 0.223 0.000 2.657 216 C HA 0.134 4.594 4.460 -0.000 0.000 0.420 216 C C 1.447 176.686 174.990 0.415 0.000 1.323 216 C CA -0.289 58.955 59.018 0.375 0.000 1.894 216 C CB -0.954 27.090 27.740 0.507 0.000 2.681 216 C HN 0.562 nan 8.230 nan 0.000 0.613 217 L N 5.041 126.469 121.223 0.342 0.000 2.653 217 L HA 0.101 4.441 4.340 -0.000 0.000 0.231 217 L C 1.458 178.453 176.870 0.208 0.000 1.153 217 L CA 0.079 55.047 54.840 0.213 0.000 0.933 217 L CB -0.768 41.376 42.059 0.142 0.000 1.175 217 L HN 0.901 nan 8.230 nan 0.000 0.473 218 Y N 1.560 121.996 120.300 0.226 0.000 2.165 218 Y HA -0.324 4.226 4.550 -0.000 0.000 0.286 218 Y C 2.534 178.376 175.900 -0.097 0.000 1.155 218 Y CA 2.124 60.273 58.100 0.082 0.000 1.164 218 Y CB 0.212 38.760 38.460 0.147 0.000 0.978 218 Y HN 0.271 nan 8.280 nan 0.000 0.513 219 E N 0.006 120.138 120.200 -0.114 0.000 2.268 219 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 219 E C 1.345 177.858 176.600 -0.144 0.000 0.995 219 E CA 0.877 57.165 56.400 -0.187 0.000 0.836 219 E CB -0.219 29.411 29.700 -0.117 0.000 0.763 219 E HN 0.577 nan 8.360 nan 0.000 0.491 220 L N -0.604 120.549 121.223 -0.117 0.000 2.653 220 L HA 0.277 4.616 4.340 -0.000 0.000 0.232 220 L C 1.158 178.038 176.870 0.016 0.000 1.169 220 L CA 0.392 55.180 54.840 -0.087 0.000 0.951 220 L CB 0.420 42.286 42.059 -0.322 0.000 1.181 220 L HN 0.358 nan 8.230 nan 0.000 0.460 221 G N -0.936 107.793 108.800 -0.117 0.000 2.184 221 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.206 221 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.206 221 G C 0.334 175.147 174.900 -0.144 0.000 0.995 221 G CA -0.164 44.852 45.100 -0.141 0.000 0.651 221 G HN 0.301 nan 8.290 nan 0.000 0.511 222 C N 1.951 121.191 119.300 -0.101 0.000 2.523 222 C HA 0.446 4.906 4.460 -0.000 0.000 0.406 222 C C 1.640 176.632 174.990 0.004 0.000 1.449 222 C CA 0.418 59.442 59.018 0.009 0.000 1.588 222 C CB 0.065 27.885 27.740 0.134 0.000 2.514 222 C HN 0.362 nan 8.230 nan 0.000 0.606 223 K N 4.271 124.694 120.400 0.039 0.000 2.387 223 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 223 K C 1.911 178.554 176.600 0.072 0.000 1.022 223 K CA 0.716 57.031 56.287 0.047 0.000 1.128 223 K CB -0.420 32.108 32.500 0.046 0.000 0.853 223 K HN 0.984 nan 8.250 nan 0.000 0.523 224 G N 2.921 111.793 108.800 0.121 0.000 2.503 224 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 224 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 224 G C -1.054 173.897 174.900 0.086 0.000 1.131 224 G CA 0.586 45.777 45.100 0.153 0.000 0.756 224 G HN 0.287 nan 8.290 nan 0.000 0.572 225 P HA 0.010 nan 4.420 nan 0.000 0.225 225 P C 1.471 178.749 177.300 -0.036 0.000 1.148 225 P CA 1.355 64.334 63.100 -0.202 0.000 0.779 225 P CB 0.044 31.523 31.700 -0.368 0.000 0.780 226 V N -6.642 113.280 119.914 0.013 0.000 3.176 226 V HA 0.339 4.459 4.120 -0.000 0.000 0.332 226 V C 0.058 176.169 176.094 0.029 0.000 1.414 226 V CA -0.075 62.239 62.300 0.023 0.000 1.133 226 V CB -0.378 31.462 31.823 0.028 0.000 1.088 226 V HN -0.184 nan 8.190 nan 0.000 0.473 227 T N 3.844 118.423 114.554 0.041 0.000 2.841 227 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 227 T C -0.450 174.294 174.700 0.073 0.000 0.991 227 T CA -0.262 61.866 62.100 0.046 0.000 0.966 227 T CB 1.697 70.584 68.868 0.032 0.000 0.962 227 T HN 0.125 nan 8.240 nan 0.000 0.438 228 M N 3.848 123.515 119.600 0.112 0.000 2.080 228 M HA 0.498 4.978 4.480 -0.000 0.000 0.350 228 M C 0.089 176.542 176.300 0.254 0.000 1.173 228 M CA -0.298 55.101 55.300 0.166 0.000 1.052 228 M CB -0.101 32.624 32.600 0.208 0.000 1.577 228 M HN 0.725 nan 8.290 nan 0.000 0.455 229 N N 1.502 120.262 118.700 0.100 0.000 3.348 229 N HA 0.218 4.957 4.740 -0.000 0.000 0.233 229 N C -0.724 174.681 175.510 -0.176 0.000 1.440 229 N CA -0.494 52.535 53.050 -0.034 0.000 0.887 229 N CB 1.643 40.161 38.487 0.051 0.000 1.410 229 N HN 0.772 nan 8.380 nan 0.000 0.502 230 N N -0.278 118.251 118.700 -0.285 0.000 2.275 230 N HA 0.167 4.907 4.740 -0.000 0.000 0.236 230 N C 0.395 175.652 175.510 -0.422 0.000 1.154 230 N CA -0.408 52.451 53.050 -0.319 0.000 0.866 230 N CB 0.092 38.407 38.487 -0.287 0.000 1.093 230 N HN 0.315 nan 8.380 nan 0.000 0.515 231 C N 1.097 120.158 119.300 -0.400 0.000 2.413 231 C HA -0.035 4.425 4.460 -0.000 0.000 0.276 231 C C -0.218 174.252 174.990 -0.867 0.000 1.236 231 C CA 0.709 59.441 59.018 -0.476 0.000 1.735 231 C CB -1.382 26.328 27.740 -0.049 0.000 2.031 231 C HN 0.455 nan 8.230 nan 0.000 0.474 232 P HA -0.082 nan 4.420 nan 0.000 0.223 232 P C 1.485 178.383 177.300 -0.671 0.000 1.151 232 P CA 1.376 63.641 63.100 -1.392 0.000 0.787 232 P CB -0.123 30.933 31.700 -1.072 0.000 0.788 233 K N -0.273 119.820 120.400 -0.511 0.000 2.078 233 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 233 K C 1.701 178.078 176.600 -0.373 0.000 1.043 233 K CA 1.030 57.104 56.287 -0.355 0.000 0.960 233 K CB -0.169 32.153 32.500 -0.297 0.000 0.761 233 K HN -0.116 nan 8.250 nan 0.000 0.448 234 I N 1.617 121.899 120.570 -0.480 0.000 2.703 234 I HA -0.017 4.152 4.170 -0.000 0.000 0.259 234 I C 0.418 176.251 176.117 -0.473 0.000 1.151 234 I CA 0.745 61.716 61.300 -0.549 0.000 1.470 234 I CB -0.918 36.627 38.000 -0.759 0.000 1.112 234 I HN 0.293 nan 8.210 nan 0.000 0.437 235 K N -0.324 119.781 120.400 -0.491 0.000 1.226 235 K HA -0.235 4.085 4.320 -0.000 0.000 0.750 235 K C -0.858 175.425 176.600 -0.529 0.000 1.872 235 K CA 0.821 56.910 56.287 -0.330 0.000 1.268 235 K CB -0.891 31.562 32.500 -0.079 0.000 2.312 235 K HN -0.034 nan 8.250 nan 0.000 0.456 236 F N 0.553 120.496 119.950 -0.013 0.000 2.508 236 F HA 0.278 4.804 4.527 -0.000 0.000 0.325 236 F C 0.680 176.458 175.800 -0.037 0.000 1.090 236 F CA -0.352 57.639 58.000 -0.015 0.000 0.945 236 F CB 1.639 40.655 39.000 0.027 0.000 1.156 236 F HN 0.676 nan 8.300 nan 0.000 0.463 237 N N 0.899 119.662 118.700 0.105 0.000 2.714 237 N HA -0.281 4.459 4.740 -0.000 0.000 0.250 237 N C -0.242 175.202 175.510 -0.110 0.000 1.117 237 N CA 0.837 53.898 53.050 0.018 0.000 0.719 237 N CB -1.290 37.237 38.487 0.068 0.000 1.081 237 N HN 0.639 nan 8.380 nan 0.000 0.557 238 Q N -3.782 115.898 119.800 -0.201 0.000 2.481 238 Q HA -0.228 4.112 4.340 -0.000 0.000 0.258 238 Q C 0.816 176.728 176.000 -0.147 0.000 0.961 238 Q CA 1.890 57.516 55.803 -0.294 0.000 1.121 238 Q CB -2.275 26.107 28.738 -0.595 0.000 1.503 238 Q HN 0.683 nan 8.270 nan 0.000 0.544 239 T N -3.419 111.106 114.554 -0.048 0.000 3.172 239 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 239 T C -0.467 174.278 174.700 0.075 0.000 0.854 239 T CA 0.587 62.690 62.100 0.005 0.000 0.848 239 T CB 0.284 69.151 68.868 -0.001 0.000 1.267 239 T HN 0.243 nan 8.240 nan 0.000 0.581 240 N N 0.152 118.941 118.700 0.148 0.000 3.020 240 N HA 0.573 5.313 4.740 -0.000 0.000 0.248 240 N C -2.144 173.615 175.510 0.416 0.000 1.480 240 N CA -0.435 52.744 53.050 0.214 0.000 0.874 240 N CB 1.742 40.296 38.487 0.113 0.000 1.433 240 N HN 0.339 nan 8.380 nan 0.000 0.530 241 W N -0.310 121.068 121.300 0.128 0.000 3.005 241 W HA 0.459 5.119 4.660 -0.000 0.000 0.343 241 W C -2.569 174.011 176.519 0.101 0.000 1.243 241 W CA -1.031 56.431 57.345 0.196 0.000 1.186 241 W CB -0.439 29.160 29.460 0.233 0.000 1.453 241 W HN 0.320 nan 8.180 nan 0.000 0.575 242 P HA -0.216 nan 4.420 nan 0.000 0.215 242 P C 1.822 178.851 177.300 -0.452 0.000 1.163 242 P CA 2.472 65.459 63.100 -0.187 0.000 0.894 242 P CB 0.247 31.930 31.700 -0.028 0.000 0.791 243 V N -0.050 119.242 119.914 -1.037 0.000 2.515 243 V HA -0.197 3.922 4.120 -0.000 0.000 0.250 243 V C 1.731 177.432 176.094 -0.655 0.000 1.058 243 V CA 1.977 63.794 62.300 -0.804 0.000 1.064 243 V CB -1.201 30.073 31.823 -0.915 0.000 0.675 243 V HN 0.084 nan 8.190 nan 0.000 0.461 244 D N 0.520 120.344 120.400 -0.960 0.000 2.310 244 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 244 D C 1.899 178.077 176.300 -0.204 0.000 0.965 244 D CA 1.246 55.004 54.000 -0.403 0.000 0.879 244 D CB -0.069 40.566 40.800 -0.274 0.000 0.921 244 D HN 0.465 nan 8.370 nan 0.000 0.510 245 A N -0.550 122.142 122.820 -0.214 0.000 2.278 245 A HA 0.449 4.769 4.320 -0.000 0.000 0.212 245 A C 1.726 179.289 177.584 -0.035 0.000 1.213 245 A CA 0.824 52.807 52.037 -0.091 0.000 0.840 245 A CB -0.203 18.751 19.000 -0.078 0.000 0.866 245 A HN 0.201 nan 8.150 nan 0.000 0.489 246 G N -1.321 107.456 108.800 -0.038 0.000 2.159 246 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 246 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 246 G C 0.056 175.052 174.900 0.160 0.000 0.977 246 G CA 0.400 45.537 45.100 0.061 0.000 0.652 246 G HN 0.819 nan 8.290 nan 0.000 0.531 247 H N 1.262 120.337 119.070 0.008 0.000 2.469 247 H HA 0.490 5.046 4.556 -0.000 0.000 0.342 247 H C -2.354 173.003 175.328 0.048 0.000 1.115 247 H CA -1.485 54.601 56.048 0.064 0.000 1.204 247 H CB 2.580 32.308 29.762 -0.056 0.000 1.492 247 H HN 0.113 nan 8.280 nan 0.000 0.499 248 P HA -0.082 nan 4.420 nan 0.000 0.268 248 P C 0.222 177.610 177.300 0.148 0.000 1.208 248 P CA -0.121 63.015 63.100 0.060 0.000 0.777 248 P CB 0.666 32.354 31.700 -0.021 0.000 0.875 249 C N 4.054 123.417 119.300 0.104 0.000 2.642 249 C HA 0.146 4.606 4.460 -0.000 0.000 0.420 249 C C 2.039 177.026 174.990 -0.005 0.000 1.349 249 C CA -0.212 58.854 59.018 0.080 0.000 1.821 249 C CB -1.969 25.861 27.740 0.150 0.000 2.637 249 C HN 0.613 nan 8.230 nan 0.000 0.605 250 I N 3.368 123.864 120.570 -0.123 0.000 3.928 250 I HA 0.385 4.554 4.170 -0.000 0.000 0.335 250 I C 1.254 177.291 176.117 -0.134 0.000 1.325 250 I CA 0.525 61.703 61.300 -0.202 0.000 1.107 250 I CB -0.530 37.059 38.000 -0.685 0.000 1.014 250 I HN 0.931 nan 8.210 nan 0.000 0.400 251 G N 2.221 110.901 108.800 -0.199 0.000 2.149 251 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.235 251 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.235 251 G C 0.759 175.245 174.900 -0.690 0.000 1.018 251 G CA 0.216 45.169 45.100 -0.245 0.000 0.728 251 G HN 0.808 nan 8.290 nan 0.000 0.508 252 C N -0.083 118.659 119.300 -0.930 0.000 2.522 252 C HA 0.486 4.946 4.460 -0.000 0.000 0.271 252 C C 2.558 177.089 174.990 -0.766 0.000 1.425 252 C CA 1.140 59.175 59.018 -1.637 0.000 1.751 252 C CB -0.984 26.177 27.740 -0.966 0.000 1.775 252 C HN 1.190 nan 8.230 nan 0.000 0.557 253 S N -0.777 114.744 115.700 -0.298 0.000 2.577 253 S HA 0.234 4.704 4.470 -0.000 0.000 0.219 253 S C 0.036 174.726 174.600 0.150 0.000 0.962 253 S CA -0.039 58.173 58.200 0.020 0.000 0.921 253 S CB -0.271 63.048 63.200 0.197 0.000 0.789 253 S HN 0.663 nan 8.310 nan 0.000 0.497 254 E N 2.834 123.062 120.200 0.047 0.000 2.202 254 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 254 E C -2.882 173.777 176.600 0.098 0.000 0.951 254 E CA -2.812 53.622 56.400 0.056 0.000 0.813 254 E CB 0.924 30.625 29.700 0.002 0.000 1.151 254 E HN 0.131 nan 8.360 nan 0.000 0.398 255 P HA -0.003 nan 4.420 nan 0.000 0.268 255 P C 0.102 177.393 177.300 -0.016 0.000 1.205 255 P CA 0.287 63.144 63.100 -0.405 0.000 0.771 255 P CB 0.346 31.553 31.700 -0.821 0.000 0.858 256 D N 1.126 121.596 120.400 0.117 0.000 2.911 256 D HA -0.233 4.407 4.640 -0.000 0.000 0.227 256 D C 0.486 176.844 176.300 0.097 0.000 1.164 256 D CA 0.916 54.978 54.000 0.103 0.000 0.782 256 D CB -1.592 39.228 40.800 0.033 0.000 1.094 256 D HN 0.434 nan 8.370 nan 0.000 0.425 257 F N -1.819 118.122 119.950 -0.015 0.000 2.216 257 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 257 F C 1.986 177.732 175.800 -0.091 0.000 1.085 257 F CA 0.594 58.531 58.000 -0.104 0.000 1.326 257 F CB -1.010 37.878 39.000 -0.188 0.000 1.027 257 F HN 0.083 nan 8.300 nan 0.000 0.497 258 W N 1.547 122.513 121.300 -0.557 0.000 2.350 258 W HA -0.160 4.500 4.660 -0.000 0.000 0.289 258 W C 1.908 178.269 176.519 -0.263 0.000 1.215 258 W CA 1.339 58.425 57.345 -0.432 0.000 1.236 258 W CB -0.334 28.875 29.460 -0.417 0.000 1.130 258 W HN 0.099 nan 8.180 nan 0.000 0.541 259 D N -1.153 119.261 120.400 0.022 0.000 2.324 259 D HA 0.068 4.708 4.640 -0.000 0.000 0.212 259 D C 2.134 178.407 176.300 -0.045 0.000 0.984 259 D CA 1.092 55.078 54.000 -0.024 0.000 0.885 259 D CB -0.331 40.469 40.800 0.001 0.000 0.996 259 D HN 0.112 nan 8.370 nan 0.000 0.505 260 A N 0.556 123.366 122.820 -0.016 0.000 1.970 260 A HA -0.036 4.283 4.320 -0.000 0.000 0.216 260 A C 1.720 179.294 177.584 -0.015 0.000 1.170 260 A CA 0.952 52.985 52.037 -0.008 0.000 0.645 260 A CB -0.028 18.982 19.000 0.017 0.000 0.816 260 A HN 0.035 nan 8.150 nan 0.000 0.447 261 M N 0.455 120.049 119.600 -0.010 0.000 2.371 261 M HA 0.125 4.605 4.480 -0.000 0.000 0.246 261 M C 0.656 176.852 176.300 -0.173 0.000 1.103 261 M CA -0.127 55.185 55.300 0.019 0.000 1.010 261 M CB -0.796 31.949 32.600 0.241 0.000 1.457 261 M HN 0.387 nan 8.290 nan 0.000 0.486 262 T N -1.020 113.323 114.554 -0.351 0.000 2.922 262 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 262 T C -2.450 172.116 174.700 -0.223 0.000 1.005 262 T CA -1.675 60.126 62.100 -0.497 0.000 1.061 262 T CB 0.709 69.213 68.868 -0.608 0.000 1.007 262 T HN -0.017 nan 8.240 nan 0.000 0.502 263 P HA 0.208 nan 4.420 nan 0.000 0.268 263 P C 0.106 177.338 177.300 -0.112 0.000 1.204 263 P CA -0.467 62.547 63.100 -0.143 0.000 0.768 263 P CB 0.166 31.863 31.700 -0.005 0.000 0.842 264 F N 0.304 120.238 119.950 -0.026 0.000 2.269 264 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 264 F C 1.434 177.036 175.800 -0.330 0.000 1.082 264 F CA 1.291 59.171 58.000 -0.199 0.000 1.360 264 F CB -0.876 37.945 39.000 -0.297 0.000 1.041 264 F HN 0.393 nan 8.300 nan 0.000 0.512 265 Y N -0.318 120.103 120.300 0.201 0.000 2.532 265 Y HA 0.249 4.799 4.550 -0.000 0.000 0.283 265 Y C 0.349 176.259 175.900 0.016 0.000 1.181 265 Y CA -0.288 57.882 58.100 0.117 0.000 1.256 265 Y CB -0.563 37.989 38.460 0.153 0.000 1.112 265 Y HN 0.023 nan 8.280 nan 0.000 0.521 266 Q N -0.040 119.795 119.800 0.058 0.000 2.377 266 Q HA 0.432 4.772 4.340 -0.000 0.000 0.271 266 Q C -0.928 174.993 176.000 -0.131 0.000 1.077 266 Q CA -0.729 55.056 55.803 -0.031 0.000 0.820 266 Q CB 2.370 31.099 28.738 -0.016 0.000 1.347 266 Q HN 0.289 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.569 118.700 -0.218 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.879 53.050 -0.285 0.000 0.885 267 N CB 0.000 38.021 38.487 -0.776 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667