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 1gpd_1_G DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL SCGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GVFKGEVKME DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVVISA PSADAPMFVC GVNLEKYSKD MTVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPDVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGF LGYTEDDVVS SDFIGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLLKHMQK VDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.536 174.600 -0.107 0.000 1.055 1 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 1 S CB 0.000 63.091 63.200 -0.182 0.000 0.593 2 K N 1.571 121.917 120.400 -0.089 0.000 1.055 2 K HA 0.176 4.502 4.320 0.009 0.000 1.039 2 K C -1.489 175.071 176.600 -0.066 0.000 0.639 2 K CA 0.185 56.433 56.287 -0.064 0.000 0.787 2 K CB -1.590 30.883 32.500 -0.045 0.000 3.442 2 K HN 0.687 nan 8.250 nan 0.000 0.140 3 I N 0.656 121.168 120.570 -0.098 0.000 3.263 3 I HA 0.838 5.013 4.170 0.009 0.000 0.314 3 I C -1.220 174.753 176.117 -0.239 0.000 1.269 3 I CA -0.461 60.748 61.300 -0.153 0.000 0.942 3 I CB 2.342 40.283 38.000 -0.098 0.000 1.305 3 I HN 0.796 nan 8.210 nan 0.000 0.474 4 G N 2.768 111.332 108.800 -0.392 0.000 2.658 4 G HA2 0.755 4.720 3.960 0.009 0.000 0.292 4 G HA3 0.755 4.720 3.960 0.009 0.000 0.292 4 G C -1.808 173.025 174.900 -0.111 0.000 1.320 4 G CA -0.656 44.155 45.100 -0.481 0.000 0.933 4 G HN 0.534 nan 8.290 nan 0.000 0.476 5 I N 0.443 121.198 120.570 0.308 0.000 2.478 5 I HA 0.273 4.449 4.170 0.009 0.000 0.287 5 I C -0.320 176.117 176.117 0.533 0.000 1.042 5 I CA -0.630 60.932 61.300 0.436 0.000 1.067 5 I CB 2.325 40.467 38.000 0.235 0.000 1.233 5 I HN 0.356 nan 8.210 nan 0.000 0.431 6 N N 4.587 123.568 118.700 0.469 0.000 2.430 6 N HA 0.363 5.108 4.740 0.009 0.000 0.265 6 N C 0.257 175.942 175.510 0.291 0.000 1.100 6 N CA 0.235 53.504 53.050 0.364 0.000 0.961 6 N CB 0.834 39.531 38.487 0.350 0.000 1.075 6 N HN 1.010 nan 8.380 nan 0.000 0.478 7 G N 3.298 112.264 108.800 0.277 0.000 2.828 7 G HA2 -0.260 3.705 3.960 0.009 0.000 0.262 7 G HA3 -0.260 3.705 3.960 0.009 0.000 0.262 7 G C -0.516 174.539 174.900 0.258 0.000 1.033 7 G CA -0.705 44.547 45.100 0.252 0.000 1.248 7 G HN 0.581 nan 8.290 nan 0.000 0.551 8 F N 1.728 121.776 119.950 0.163 0.000 2.506 8 F HA 0.515 5.047 4.527 0.008 0.000 0.371 8 F C 0.999 176.901 175.800 0.171 0.000 1.078 8 F CA 1.508 59.606 58.000 0.163 0.000 1.195 8 F CB 1.001 40.094 39.000 0.155 0.000 1.099 8 F HN 1.089 nan 8.300 nan 0.000 0.548 9 G N 5.191 114.120 108.800 0.215 0.000 2.226 9 G HA2 0.159 4.124 3.960 0.009 0.000 0.257 9 G HA3 0.159 4.124 3.960 0.009 0.000 0.257 9 G C -0.130 174.851 174.900 0.135 0.000 1.732 9 G CA -0.918 44.304 45.100 0.203 0.000 0.914 9 G HN 0.578 nan 8.290 nan 0.000 0.742 10 R N 0.371 120.954 120.500 0.138 0.000 2.567 10 R HA -0.327 4.019 4.340 0.009 0.000 0.270 10 R C 2.118 178.499 176.300 0.135 0.000 0.885 10 R CA 2.344 58.522 56.100 0.131 0.000 0.264 10 R CB -1.488 28.880 30.300 0.114 0.000 0.580 10 R HN 0.621 nan 8.270 nan 0.000 0.235 11 I N 0.275 120.925 120.570 0.133 0.000 2.076 11 I HA -0.174 4.001 4.170 0.009 0.000 0.237 11 I C 2.648 178.811 176.117 0.077 0.000 1.059 11 I CA 1.985 63.377 61.300 0.154 0.000 1.317 11 I CB -2.064 36.062 38.000 0.210 0.000 1.037 11 I HN 0.555 nan 8.210 nan 0.000 0.398 12 G N 0.374 109.198 108.800 0.041 0.000 2.863 12 G HA2 -0.380 3.585 3.960 0.009 0.000 0.217 12 G HA3 -0.380 3.585 3.960 0.009 0.000 0.217 12 G C 1.733 176.541 174.900 -0.153 0.000 1.315 12 G CA 1.632 46.691 45.100 -0.069 0.000 0.796 12 G HN 0.283 nan 8.290 nan 0.000 0.669 13 R N -0.829 119.528 120.500 -0.239 0.000 2.365 13 R HA -0.233 4.112 4.340 0.009 0.000 0.230 13 R C 2.528 178.914 176.300 0.143 0.000 1.047 13 R CA 2.300 58.374 56.100 -0.044 0.000 0.825 13 R CB -1.092 29.329 30.300 0.201 0.000 0.972 13 R HN 0.350 nan 8.270 nan 0.000 0.396 14 L N 0.431 121.725 121.223 0.117 0.000 2.005 14 L HA -0.149 4.196 4.340 0.009 0.000 0.207 14 L C 2.258 179.093 176.870 -0.058 0.000 1.072 14 L CA 1.778 56.652 54.840 0.057 0.000 0.744 14 L CB -0.772 41.228 42.059 -0.099 0.000 0.895 14 L HN 0.185 nan 8.230 nan 0.000 0.433 15 V N 0.298 120.154 119.914 -0.096 0.000 2.226 15 V HA -0.410 3.716 4.120 0.009 0.000 0.254 15 V C 2.638 178.661 176.094 -0.118 0.000 1.065 15 V CA 2.245 64.476 62.300 -0.114 0.000 1.039 15 V CB -1.118 30.654 31.823 -0.085 0.000 0.653 15 V HN 0.457 nan 8.190 nan 0.000 0.450 16 L N -0.105 121.017 121.223 -0.169 0.000 1.970 16 L HA -0.231 4.115 4.340 0.009 0.000 0.212 16 L C 2.696 179.477 176.870 -0.149 0.000 1.071 16 L CA 2.621 57.315 54.840 -0.244 0.000 0.751 16 L CB -0.891 40.850 42.059 -0.529 0.000 0.889 16 L HN 0.334 nan 8.230 nan 0.000 0.432 17 R N -0.542 119.961 120.500 0.005 0.000 2.097 17 R HA -0.204 4.141 4.340 0.009 0.000 0.236 17 R C 2.334 178.671 176.300 0.062 0.000 1.135 17 R CA 2.195 58.410 56.100 0.192 0.000 0.934 17 R CB -0.437 30.054 30.300 0.318 0.000 0.846 17 R HN 0.593 nan 8.270 nan 0.000 0.431 18 A N 0.409 123.226 122.820 -0.004 0.000 1.877 18 A HA -0.145 4.180 4.320 0.009 0.000 0.216 18 A C 2.358 179.914 177.584 -0.046 0.000 1.186 18 A CA 1.845 53.852 52.037 -0.051 0.000 0.620 18 A CB -1.045 17.855 19.000 -0.165 0.000 0.822 18 A HN 0.543 nan 8.150 nan 0.000 0.443 19 A N -0.320 122.460 122.820 -0.067 0.000 1.927 19 A HA -0.175 4.150 4.320 0.009 0.000 0.220 19 A C 2.217 179.778 177.584 -0.039 0.000 1.185 19 A CA 1.784 53.782 52.037 -0.065 0.000 0.639 19 A CB -0.668 18.285 19.000 -0.078 0.000 0.820 19 A HN 0.520 nan 8.150 nan 0.000 0.451 20 L N -0.511 120.698 121.223 -0.024 0.000 1.948 20 L HA -0.155 4.191 4.340 0.009 0.000 0.212 20 L C 2.927 179.813 176.870 0.027 0.000 1.074 20 L CA 2.560 57.403 54.840 0.006 0.000 0.753 20 L CB -0.840 41.236 42.059 0.029 0.000 0.888 20 L HN 0.600 nan 8.230 nan 0.000 0.432 21 S N -0.963 114.766 115.700 0.048 0.000 2.326 21 S HA -0.182 4.293 4.470 0.009 0.000 0.211 21 S C 2.235 176.849 174.600 0.024 0.000 1.031 21 S CA 1.257 59.489 58.200 0.054 0.000 0.985 21 S CB -0.796 62.454 63.200 0.082 0.000 0.961 21 S HN 0.627 nan 8.310 nan 0.000 0.436 22 C N 1.863 121.173 119.300 0.017 0.000 2.303 22 C HA 0.104 4.569 4.460 0.009 0.000 0.273 22 C C 1.985 176.962 174.990 -0.022 0.000 1.154 22 C CA 0.617 59.630 59.018 -0.007 0.000 1.784 22 C CB -2.031 25.688 27.740 -0.034 0.000 1.993 22 C HN 0.803 nan 8.230 nan 0.000 0.430 26 Q N -1.849 117.928 119.800 -0.037 0.000 0.681 26 Q HA -0.092 4.254 4.340 0.009 0.000 0.277 26 Q C -0.761 175.218 176.000 -0.033 0.000 1.077 26 Q CA 1.290 57.070 55.803 -0.039 0.000 0.486 26 Q CB -1.523 27.181 28.738 -0.057 0.000 5.131 26 Q HN 2.208 nan 8.270 nan 0.000 0.343 27 V N -0.613 119.279 119.914 -0.037 0.000 3.181 27 V HA 0.950 5.075 4.120 0.009 0.000 0.314 27 V C 0.387 176.455 176.094 -0.042 0.000 1.173 27 V CA 0.679 62.960 62.300 -0.031 0.000 1.052 27 V CB 1.891 33.703 31.823 -0.018 0.000 1.123 27 V HN 1.205 nan 8.190 nan 0.000 0.454 28 V N 0.271 120.165 119.914 -0.032 0.000 6.446 28 V HA 0.980 5.105 4.120 0.009 0.000 0.077 28 V C -0.759 175.331 176.094 -0.006 0.000 0.921 28 V CA 0.850 63.126 62.300 -0.040 0.000 1.064 28 V CB 0.742 32.530 31.823 -0.059 0.000 2.061 28 V HN 2.755 nan 8.190 nan 0.000 0.511 29 A N -1.033 121.798 122.820 0.019 0.000 2.613 29 A HA 0.615 4.940 4.320 0.009 0.000 0.303 29 A C -1.515 176.224 177.584 0.259 0.000 0.915 29 A CA 0.303 52.419 52.037 0.131 0.000 0.654 29 A CB 0.242 19.407 19.000 0.275 0.000 1.280 29 A HN 1.820 nan 8.150 nan 0.000 0.407 30 V N 1.862 121.980 119.914 0.340 0.000 2.443 30 V HA 0.472 4.597 4.120 0.009 0.000 0.293 30 V C 0.208 176.593 176.094 0.484 0.000 1.021 30 V CA 0.032 62.610 62.300 0.464 0.000 0.848 30 V CB 1.665 33.692 31.823 0.339 0.000 0.998 30 V HN 1.022 nan 8.190 nan 0.000 0.424 31 N N 2.554 121.595 118.700 0.568 0.000 2.868 31 N HA 0.203 4.948 4.740 0.009 0.000 0.252 31 N C -0.743 174.849 175.510 0.137 0.000 1.130 31 N CA -0.307 52.841 53.050 0.164 0.000 1.026 31 N CB 0.434 38.648 38.487 -0.455 0.000 1.335 31 N HN 0.567 nan 8.380 nan 0.000 0.516 32 D N 2.798 123.286 120.400 0.146 0.000 2.607 32 D HA 0.228 4.874 4.640 0.009 0.000 0.318 32 D C -2.541 173.818 176.300 0.098 0.000 1.212 32 D CA -1.968 52.113 54.000 0.134 0.000 0.861 32 D CB 1.012 41.920 40.800 0.179 0.000 1.064 32 D HN 0.441 nan 8.370 nan 0.000 0.500 33 P HA 0.027 nan 4.420 nan 0.000 0.261 33 P C 0.208 177.590 177.300 0.136 0.000 1.203 33 P CA 0.298 63.407 63.100 0.016 0.000 0.767 33 P CB -0.099 31.553 31.700 -0.080 0.000 0.785 34 F N 1.438 121.355 119.950 -0.055 0.000 1.475 34 F HA -0.119 4.415 4.527 0.012 0.000 0.246 34 F C -0.583 175.139 175.800 -0.130 0.000 0.598 34 F CA -0.417 57.534 58.000 -0.081 0.000 2.445 34 F CB -0.589 38.386 39.000 -0.043 0.000 3.174 34 F HN 0.168 nan 8.300 nan 0.000 0.234 35 I N 0.528 121.109 120.570 0.019 0.000 2.739 35 I HA 0.495 4.670 4.170 0.009 0.000 0.287 35 I C -0.385 175.683 176.117 -0.081 0.000 1.558 35 I CA -0.272 60.955 61.300 -0.121 0.000 1.050 35 I CB 1.400 39.419 38.000 0.033 0.000 1.432 35 I HN 0.027 nan 8.210 nan 0.000 0.432 36 A N 5.318 128.076 122.820 -0.103 0.000 2.344 36 A HA 0.802 5.127 4.320 0.009 0.000 0.307 36 A C 1.219 178.809 177.584 0.010 0.000 1.151 36 A CA -0.441 51.580 52.037 -0.027 0.000 0.842 36 A CB 1.042 20.036 19.000 -0.009 0.000 1.350 36 A HN 0.875 nan 8.150 nan 0.000 0.459 37 L N -0.767 120.451 121.223 -0.007 0.000 1.981 37 L HA -0.282 4.063 4.340 0.009 0.000 0.237 37 L C 1.907 178.801 176.870 0.039 0.000 1.095 37 L CA 2.943 57.775 54.840 -0.013 0.000 0.820 37 L CB -1.225 40.832 42.059 -0.004 0.000 0.914 37 L HN 0.997 nan 8.230 nan 0.000 0.442 38 E N -0.861 119.384 120.200 0.075 0.000 2.172 38 E HA -0.339 4.016 4.350 0.009 0.000 0.213 38 E C 2.013 178.691 176.600 0.130 0.000 1.051 38 E CA 2.443 58.901 56.400 0.097 0.000 0.860 38 E CB -0.497 29.257 29.700 0.090 0.000 0.755 38 E HN 0.635 nan 8.360 nan 0.000 0.462 39 Y N 0.033 120.334 120.300 0.001 0.000 2.030 39 Y HA -0.314 4.241 4.550 0.007 0.000 0.274 39 Y C 2.716 178.655 175.900 0.065 0.000 1.153 39 Y CA 2.218 60.335 58.100 0.027 0.000 1.115 39 Y CB -0.304 38.149 38.460 -0.013 0.000 0.969 39 Y HN 0.103 nan 8.280 nan 0.000 0.488 40 M N -0.673 118.947 119.600 0.033 0.000 2.190 40 M HA -0.374 4.111 4.480 0.009 0.000 0.252 40 M C 2.249 178.630 176.300 0.134 0.000 1.076 40 M CA 2.356 57.440 55.300 -0.359 0.000 1.079 40 M CB -0.939 31.275 32.600 -0.644 0.000 1.303 40 M HN 0.419 nan 8.290 nan 0.000 0.412 41 V N -0.557 119.462 119.914 0.175 0.000 2.214 41 V HA -0.324 3.801 4.120 0.009 0.000 0.244 41 V C 1.990 178.312 176.094 0.380 0.000 1.045 41 V CA 2.367 64.843 62.300 0.293 0.000 0.993 41 V CB -1.206 30.750 31.823 0.220 0.000 0.633 41 V HN 0.577 nan 8.190 nan 0.000 0.449 42 Y N 0.621 121.025 120.300 0.174 0.000 2.030 42 Y HA -0.278 4.276 4.550 0.006 0.000 0.274 42 Y C 2.576 178.628 175.900 0.252 0.000 1.153 42 Y CA 2.684 60.909 58.100 0.208 0.000 1.115 42 Y CB -0.837 37.630 38.460 0.012 0.000 0.969 42 Y HN 0.305 nan 8.280 nan 0.000 0.488 43 M N -0.644 119.419 119.600 0.770 0.000 2.706 43 M HA -0.322 4.163 4.480 0.009 0.000 0.266 43 M C 2.316 178.916 176.300 0.500 0.000 1.060 43 M CA 2.767 58.446 55.300 0.632 0.000 1.070 43 M CB -1.370 31.596 32.600 0.610 0.000 1.241 43 M HN 0.549 nan 8.290 nan 0.000 0.488 44 F N 0.845 121.098 119.950 0.505 0.000 2.095 44 F HA -0.243 4.290 4.527 0.010 0.000 0.298 44 F C 2.458 178.357 175.800 0.166 0.000 1.104 44 F CA 1.991 60.213 58.000 0.371 0.000 1.232 44 F CB -0.599 38.745 39.000 0.573 0.000 0.987 44 F HN 0.063 nan 8.300 nan 0.000 0.475 45 K N -0.120 120.249 120.400 -0.052 0.000 1.987 45 K HA -0.231 4.094 4.320 0.009 0.000 0.216 45 K C 0.055 176.459 176.600 -0.326 0.000 1.051 45 K CA 1.529 57.683 56.287 -0.221 0.000 0.942 45 K CB -0.862 31.647 32.500 0.014 0.000 0.722 45 K HN 0.314 nan 8.250 nan 0.000 0.444 46 Y N 1.508 121.682 120.300 -0.210 0.000 2.556 46 Y HA 0.102 4.656 4.550 0.007 0.000 0.352 46 Y C -0.905 174.910 175.900 -0.142 0.000 1.006 46 Y CA -0.306 57.621 58.100 -0.289 0.000 1.277 46 Y CB 0.702 38.729 38.460 -0.721 0.000 1.136 46 Y HN 0.101 nan 8.280 nan 0.000 0.523 47 D N 0.578 121.013 120.400 0.058 0.000 2.505 47 D HA 0.115 4.761 4.640 0.009 0.000 0.250 47 D C 0.813 177.160 176.300 0.079 0.000 1.164 47 D CA -0.146 53.911 54.000 0.095 0.000 0.870 47 D CB 1.351 42.213 40.800 0.104 0.000 1.160 47 D HN 0.479 nan 8.370 nan 0.000 0.549 48 S N 1.267 117.014 115.700 0.078 0.000 2.399 48 S HA -0.329 4.147 4.470 0.009 0.000 0.235 48 S C 1.881 176.488 174.600 0.011 0.000 1.063 48 S CA 1.984 60.212 58.200 0.048 0.000 1.070 48 S CB -0.429 62.798 63.200 0.044 0.000 0.904 48 S HN 0.494 nan 8.310 nan 0.000 0.456 49 T N 0.711 115.251 114.554 -0.024 0.000 2.668 49 T HA -0.072 4.284 4.350 0.009 0.000 0.258 49 T C 1.760 176.384 174.700 -0.126 0.000 1.051 49 T CA 1.398 63.430 62.100 -0.113 0.000 1.155 49 T CB -0.530 68.216 68.868 -0.204 0.000 0.864 49 T HN 0.612 nan 8.240 nan 0.000 0.413 50 H N 0.042 119.097 119.070 -0.025 0.000 2.535 50 H HA 0.312 4.876 4.556 0.014 0.000 0.273 50 H C 1.517 176.793 175.328 -0.086 0.000 0.983 50 H CA 0.882 56.878 56.048 -0.087 0.000 1.238 50 H CB -0.017 29.677 29.762 -0.114 0.000 1.412 50 H HN 0.637 nan 8.280 nan 0.000 0.562 51 G N 0.012 108.852 108.800 0.066 0.000 2.541 51 G HA2 -0.176 3.790 3.960 0.009 0.000 0.208 51 G HA3 -0.176 3.790 3.960 0.009 0.000 0.208 51 G C -0.537 174.341 174.900 -0.037 0.000 1.191 51 G CA -0.057 45.049 45.100 0.011 0.000 1.217 51 G HN 0.481 nan 8.290 nan 0.000 0.566 52 V N 0.557 120.399 119.914 -0.121 0.000 3.155 52 V HA 0.846 4.971 4.120 0.009 0.000 0.313 52 V C 1.047 177.013 176.094 -0.213 0.000 1.162 52 V CA 0.256 62.376 62.300 -0.301 0.000 1.048 52 V CB 1.767 33.312 31.823 -0.464 0.000 1.092 52 V HN 1.488 nan 8.190 nan 0.000 0.447 53 F N 2.088 121.754 119.950 -0.474 0.000 2.078 53 F HA 0.463 4.994 4.527 0.007 0.000 0.282 53 F C 0.810 176.460 175.800 -0.251 0.000 1.246 53 F CA 0.863 58.627 58.000 -0.392 0.000 1.116 53 F CB 0.029 38.745 39.000 -0.474 0.000 0.995 53 F HN 0.704 nan 8.300 nan 0.000 0.499 54 K N -1.677 117.864 120.400 -1.432 0.000 9.758 54 K HA 0.266 4.592 4.320 0.009 0.000 1.104 54 K C -0.339 174.798 176.600 -2.438 0.000 0.895 54 K CA -0.249 55.295 56.287 -1.238 0.000 0.808 54 K CB -0.861 31.299 32.500 -0.567 0.000 1.529 54 K HN 0.928 nan 8.250 nan 0.000 0.667 55 G N 0.539 108.727 108.800 -1.021 0.000 2.972 55 G HA2 -0.222 3.744 3.960 0.009 0.000 0.265 55 G HA3 -0.222 3.744 3.960 0.009 0.000 0.265 55 G C -0.842 173.869 174.900 -0.315 0.000 1.506 55 G CA 0.648 45.449 45.100 -0.498 0.000 1.016 55 G HN 0.663 nan 8.290 nan 0.000 0.563 56 E N -1.322 118.815 120.200 -0.104 0.000 2.431 56 E HA 0.408 4.763 4.350 0.009 0.000 0.287 56 E C -1.671 175.097 176.600 0.280 0.000 1.032 56 E CA -0.078 56.341 56.400 0.032 0.000 0.839 56 E CB 2.137 31.868 29.700 0.052 0.000 1.218 56 E HN 1.174 nan 8.360 nan 0.000 0.424 57 V N 4.432 124.493 119.914 0.245 0.000 2.260 57 V HA 0.488 4.613 4.120 0.009 0.000 0.263 57 V C -0.923 175.304 176.094 0.221 0.000 1.036 57 V CA -0.039 62.464 62.300 0.339 0.000 0.874 57 V CB 0.328 32.368 31.823 0.362 0.000 1.116 57 V HN 0.573 nan 8.190 nan 0.000 0.454 58 K N 5.210 125.720 120.400 0.183 0.000 2.469 58 K HA 0.727 5.052 4.320 0.009 0.000 0.254 58 K C -0.802 175.858 176.600 0.099 0.000 0.939 58 K CA -0.971 55.393 56.287 0.127 0.000 0.812 58 K CB 2.323 34.882 32.500 0.098 0.000 1.301 58 K HN 0.612 nan 8.250 nan 0.000 0.433 59 M N 1.847 121.493 119.600 0.076 0.000 2.300 59 M HA 0.473 4.958 4.480 0.009 0.000 0.348 59 M C -0.821 175.503 176.300 0.040 0.000 1.151 59 M CA 0.193 55.523 55.300 0.051 0.000 1.046 59 M CB 1.779 34.402 32.600 0.038 0.000 1.647 59 M HN 0.791 nan 8.290 nan 0.000 0.451 60 E N 1.450 121.669 120.200 0.031 0.000 2.433 60 E HA 0.202 4.558 4.350 0.009 0.000 0.264 60 E C -1.221 175.389 176.600 0.017 0.000 0.960 60 E CA -0.750 55.666 56.400 0.026 0.000 0.866 60 E CB 1.426 31.144 29.700 0.030 0.000 1.615 60 E HN 0.878 nan 8.360 nan 0.000 0.442 61 D N 0.170 120.579 120.400 0.015 0.000 8.133 61 D HA -0.176 4.469 4.640 0.009 0.000 0.154 61 D C 0.821 177.121 176.300 0.001 0.000 1.258 61 D CA 2.065 56.071 54.000 0.010 0.000 0.886 61 D CB -0.929 39.878 40.800 0.012 0.000 1.696 61 D HN 0.809 nan 8.370 nan 0.000 0.965 62 G N 0.891 109.690 108.800 -0.001 0.000 2.284 62 G HA2 -0.152 3.813 3.960 0.009 0.000 0.268 62 G HA3 -0.152 3.813 3.960 0.009 0.000 0.268 62 G C 0.581 175.460 174.900 -0.036 0.000 0.980 62 G CA 1.081 46.173 45.100 -0.013 0.000 0.631 62 G HN 1.246 nan 8.290 nan 0.000 0.548 63 A N -1.500 121.304 122.820 -0.026 0.000 2.765 63 A HA 0.807 5.132 4.320 0.009 0.000 0.305 63 A C -1.272 176.304 177.584 -0.014 0.000 1.229 63 A CA -0.425 51.589 52.037 -0.038 0.000 0.653 63 A CB 0.549 19.516 19.000 -0.055 0.000 1.375 63 A HN 0.720 nan 8.150 nan 0.000 0.540 64 L N 1.078 122.290 121.223 -0.018 0.000 2.322 64 L HA 0.566 4.912 4.340 0.009 0.000 0.279 64 L C 0.048 176.939 176.870 0.036 0.000 1.036 64 L CA -0.409 54.441 54.840 0.016 0.000 0.807 64 L CB 1.134 43.195 42.059 0.003 0.000 1.226 64 L HN 0.796 nan 8.230 nan 0.000 0.433 65 V N 4.229 124.184 119.914 0.068 0.000 2.328 65 V HA 0.484 4.609 4.120 0.009 0.000 0.278 65 V C -0.441 175.728 176.094 0.126 0.000 1.021 65 V CA -0.420 61.927 62.300 0.079 0.000 0.838 65 V CB 1.533 33.401 31.823 0.074 0.000 0.999 65 V HN 0.399 nan 8.190 nan 0.000 0.447 66 V N 6.828 126.808 119.914 0.111 0.000 2.288 66 V HA 0.392 4.517 4.120 0.009 0.000 0.266 66 V C 0.669 176.862 176.094 0.166 0.000 1.048 66 V CA 0.198 62.593 62.300 0.157 0.000 0.842 66 V CB 0.440 32.301 31.823 0.064 0.000 1.064 66 V HN 1.166 nan 8.190 nan 0.000 0.472 67 D N 4.590 125.126 120.400 0.228 0.000 2.697 67 D HA -0.216 4.429 4.640 0.009 0.000 0.238 67 D C 1.460 177.826 176.300 0.110 0.000 1.152 67 D CA 1.298 55.404 54.000 0.176 0.000 0.666 67 D CB -0.897 40.026 40.800 0.203 0.000 1.037 67 D HN 1.164 nan 8.370 nan 0.000 0.423 68 G N 0.887 109.747 108.800 0.100 0.000 2.418 68 G HA2 -0.423 3.542 3.960 0.009 0.000 0.259 68 G HA3 -0.423 3.542 3.960 0.009 0.000 0.259 68 G C 0.672 175.604 174.900 0.052 0.000 0.989 68 G CA 1.023 46.163 45.100 0.068 0.000 0.646 68 G HN 0.567 nan 8.290 nan 0.000 0.570 69 K N 1.856 122.289 120.400 0.055 0.000 2.036 69 K HA 0.023 4.348 4.320 0.009 0.000 0.246 69 K C 0.532 177.148 176.600 0.027 0.000 1.148 69 K CA 0.337 56.645 56.287 0.035 0.000 1.200 69 K CB -0.082 32.437 32.500 0.032 0.000 0.964 69 K HN 0.530 nan 8.250 nan 0.000 0.364 70 K N 2.466 122.880 120.400 0.023 0.000 2.359 70 K HA -0.164 4.162 4.320 0.009 0.000 0.256 70 K C 0.191 176.796 176.600 0.008 0.000 1.194 70 K CA 0.685 56.982 56.287 0.017 0.000 1.234 70 K CB -0.203 32.305 32.500 0.014 0.000 0.776 70 K HN 0.429 nan 8.250 nan 0.000 0.504 71 I N 1.963 122.535 120.570 0.003 0.000 2.689 71 I HA 0.217 4.392 4.170 0.009 0.000 0.299 71 I C -0.226 175.868 176.117 -0.038 0.000 1.059 71 I CA -0.339 60.955 61.300 -0.009 0.000 1.055 71 I CB 2.301 40.297 38.000 -0.007 0.000 1.243 71 I HN 0.606 nan 8.210 nan 0.000 0.425 72 T N 3.984 118.500 114.554 -0.063 0.000 2.916 72 T HA 0.654 5.009 4.350 0.009 0.000 0.292 72 T C -0.760 173.804 174.700 -0.227 0.000 1.064 72 T CA -0.768 61.227 62.100 -0.176 0.000 1.011 72 T CB 1.931 70.618 68.868 -0.302 0.000 1.152 72 T HN 0.423 nan 8.240 nan 0.000 0.510 73 V N 0.200 119.916 119.914 -0.330 0.000 2.628 73 V HA 0.849 4.975 4.120 0.009 0.000 0.306 73 V C -1.748 174.120 176.094 -0.377 0.000 1.045 73 V CA -1.109 61.041 62.300 -0.249 0.000 0.905 73 V CB 1.056 32.784 31.823 -0.159 0.000 0.997 73 V HN 0.865 nan 8.190 nan 0.000 0.436 74 F N 4.037 124.002 119.950 0.026 0.000 2.520 74 F HA 0.532 5.064 4.527 0.008 0.000 0.322 74 F C 1.207 176.973 175.800 -0.057 0.000 1.103 74 F CA -0.595 57.387 58.000 -0.029 0.000 0.926 74 F CB 2.336 41.286 39.000 -0.083 0.000 1.154 74 F HN 0.626 nan 8.300 nan 0.000 0.453 75 N N 0.539 119.316 118.700 0.129 0.000 2.124 75 N HA -0.076 4.669 4.740 0.009 0.000 0.188 75 N C -0.504 175.002 175.510 -0.007 0.000 1.045 75 N CA 0.221 53.294 53.050 0.039 0.000 0.846 75 N CB -0.032 38.465 38.487 0.017 0.000 1.020 75 N HN 0.492 nan 8.380 nan 0.000 0.432 76 E N 1.025 121.205 120.200 -0.033 0.000 1.767 76 E HA -0.216 4.139 4.350 0.009 0.000 0.366 76 E C -0.589 175.944 176.600 -0.111 0.000 0.645 76 E CA 1.153 57.496 56.400 -0.095 0.000 1.357 76 E CB -0.097 29.503 29.700 -0.166 0.000 0.449 76 E HN 0.397 nan 8.360 nan 0.000 0.392 77 M N 2.960 122.490 119.600 -0.117 0.000 2.072 77 M HA 0.401 4.886 4.480 0.009 0.000 0.331 77 M C -0.050 176.207 176.300 -0.073 0.000 1.004 77 M CA -0.473 54.766 55.300 -0.102 0.000 0.952 77 M CB 1.307 33.812 32.600 -0.159 0.000 1.511 77 M HN 0.442 nan 8.290 nan 0.000 0.422 78 K N 2.286 122.669 120.400 -0.029 0.000 3.147 78 K HA -0.068 4.258 4.320 0.009 0.000 0.925 78 K C -2.507 173.958 176.600 -0.225 0.000 1.714 78 K CA -0.412 55.838 56.287 -0.061 0.000 1.366 78 K CB 0.137 32.603 32.500 -0.056 0.000 3.355 78 K HN 0.323 nan 8.250 nan 0.000 0.114 79 P HA -0.283 nan 4.420 nan 0.000 0.210 79 P C 0.839 177.941 177.300 -0.329 0.000 1.189 79 P CA 1.725 64.506 63.100 -0.531 0.000 0.920 79 P CB -0.082 31.092 31.700 -0.877 0.000 0.782 80 E N 0.373 120.422 120.200 -0.253 0.000 2.241 80 E HA -0.359 3.996 4.350 0.009 0.000 0.244 80 E C 1.891 178.403 176.600 -0.148 0.000 1.070 80 E CA 1.514 57.825 56.400 -0.149 0.000 0.998 80 E CB -1.973 27.659 29.700 -0.113 0.000 0.879 80 E HN 0.304 nan 8.360 nan 0.000 0.501 81 N N 1.679 120.291 118.700 -0.148 0.000 2.106 81 N HA -0.209 4.536 4.740 0.009 0.000 0.200 81 N C 1.349 176.750 175.510 -0.181 0.000 1.014 81 N CA 1.564 54.531 53.050 -0.138 0.000 0.891 81 N CB -0.515 37.895 38.487 -0.129 0.000 1.069 81 N HN 0.360 nan 8.380 nan 0.000 0.490 82 I N 1.665 122.077 120.570 -0.264 0.000 2.775 82 I HA -0.004 4.171 4.170 0.009 0.000 0.290 82 I C -1.468 174.417 176.117 -0.386 0.000 1.203 82 I CA -1.240 59.823 61.300 -0.396 0.000 1.433 82 I CB 0.839 38.469 38.000 -0.616 0.000 1.354 82 I HN 0.103 nan 8.210 nan 0.000 0.579 83 P HA -0.174 nan 4.420 nan 0.000 0.204 83 P C 0.730 177.985 177.300 -0.075 0.000 1.012 83 P CA 1.491 64.390 63.100 -0.336 0.000 0.835 83 P CB -0.112 31.277 31.700 -0.518 0.000 0.603 84 W N -2.667 118.393 121.300 -0.401 0.000 0.376 84 W HA -0.325 4.339 4.660 0.008 0.000 0.215 84 W C 2.456 178.936 176.519 -0.064 0.000 0.917 84 W CA 0.868 58.124 57.345 -0.147 0.000 0.328 84 W CB -1.914 27.487 29.460 -0.099 0.000 1.910 84 W HN 0.195 nan 8.180 nan 0.000 1.101 85 S N 1.326 117.117 115.700 0.153 0.000 2.380 85 S HA -0.222 4.254 4.470 0.009 0.000 0.229 85 S C 0.703 175.363 174.600 0.100 0.000 1.050 85 S CA 1.997 60.248 58.200 0.085 0.000 1.100 85 S CB -0.487 62.745 63.200 0.053 0.000 0.984 85 S HN 0.220 nan 8.310 nan 0.000 0.434 86 K N 1.670 122.149 120.400 0.132 0.000 2.473 86 K HA 0.231 4.557 4.320 0.009 0.000 0.277 86 K C 0.994 177.734 176.600 0.233 0.000 1.052 86 K CA 0.478 56.894 56.287 0.216 0.000 1.114 86 K CB -0.075 32.664 32.500 0.398 0.000 0.869 86 K HN 0.653 nan 8.250 nan 0.000 0.481 87 A N 3.073 125.980 122.820 0.144 0.000 2.758 87 A HA -0.118 4.207 4.320 0.009 0.000 0.221 87 A C 0.842 178.448 177.584 0.037 0.000 0.680 87 A CA 0.678 52.771 52.037 0.093 0.000 1.457 87 A CB -2.185 16.883 19.000 0.114 0.000 1.235 87 A HN 1.568 nan 8.150 nan 0.000 0.682 88 G N -0.934 107.880 108.800 0.024 0.000 2.828 88 G HA2 0.430 4.395 3.960 0.009 0.000 0.262 88 G HA3 0.430 4.395 3.960 0.009 0.000 0.262 88 G C 0.338 175.203 174.900 -0.059 0.000 1.033 88 G CA 0.936 46.029 45.100 -0.011 0.000 1.248 88 G HN 2.429 nan 8.290 nan 0.000 0.551 89 A N 2.361 125.094 122.820 -0.145 0.000 3.215 89 A HA 0.616 4.941 4.320 0.009 0.000 0.320 89 A C 1.505 178.960 177.584 -0.215 0.000 1.084 89 A CA 0.634 52.533 52.037 -0.229 0.000 0.969 89 A CB 0.090 18.792 19.000 -0.497 0.000 1.064 89 A HN 0.780 nan 8.150 nan 0.000 0.513 90 E N -0.191 119.964 120.200 -0.075 0.000 2.339 90 E HA -0.211 4.144 4.350 0.009 0.000 0.201 90 E C -0.763 175.761 176.600 -0.128 0.000 1.015 90 E CA 1.234 57.599 56.400 -0.058 0.000 0.841 90 E CB -0.466 29.262 29.700 0.047 0.000 0.754 90 E HN 0.698 nan 8.360 nan 0.000 0.508 91 Y N 1.106 121.312 120.300 -0.155 0.000 2.328 91 Y HA 0.307 4.862 4.550 0.008 0.000 0.333 91 Y C 0.345 176.123 175.900 -0.204 0.000 0.958 91 Y CA -1.152 56.871 58.100 -0.129 0.000 1.167 91 Y CB 1.171 39.572 38.460 -0.099 0.000 1.151 91 Y HN -0.055 nan 8.280 nan 0.000 0.470 92 I N 2.654 123.141 120.570 -0.139 0.000 2.530 92 I HA 0.644 4.819 4.170 0.009 0.000 0.297 92 I C -1.106 174.998 176.117 -0.021 0.000 1.011 92 I CA -1.167 60.025 61.300 -0.179 0.000 1.107 92 I CB 1.409 39.196 38.000 -0.356 0.000 1.285 92 I HN 0.334 nan 8.210 nan 0.000 0.436 93 V N 5.190 125.126 119.914 0.036 0.000 2.384 93 V HA 0.479 4.604 4.120 0.009 0.000 0.287 93 V C -0.318 175.890 176.094 0.191 0.000 1.020 93 V CA -0.127 62.229 62.300 0.093 0.000 0.850 93 V CB 1.509 33.360 31.823 0.047 0.000 0.987 93 V HN 0.896 nan 8.190 nan 0.000 0.436 94 E N 4.302 124.627 120.200 0.210 0.000 2.158 94 E HA 0.415 4.770 4.350 0.009 0.000 0.271 94 E C 0.082 176.822 176.600 0.233 0.000 0.911 94 E CA -0.216 56.339 56.400 0.258 0.000 0.767 94 E CB 2.104 31.960 29.700 0.260 0.000 1.120 94 E HN 0.928 nan 8.360 nan 0.000 0.405 95 S N 2.077 117.916 115.700 0.232 0.000 2.477 95 S HA 0.138 4.613 4.470 0.009 0.000 0.162 95 S C 0.979 175.697 174.600 0.197 0.000 0.909 95 S CA 0.601 58.922 58.200 0.202 0.000 1.147 95 S CB 0.111 63.417 63.200 0.177 0.000 0.740 95 S HN 0.679 nan 8.310 nan 0.000 0.478 96 T N -0.036 114.626 114.554 0.181 0.000 13.570 96 T HA -0.079 4.276 4.350 0.009 0.000 0.417 96 T C 1.148 175.835 174.700 -0.020 0.000 1.455 96 T CA 2.289 64.465 62.100 0.127 0.000 2.372 96 T CB -1.891 67.118 68.868 0.235 0.000 2.770 96 T HN 1.847 nan 8.240 nan 0.000 0.499 97 G N 0.087 108.883 108.800 -0.007 0.000 3.110 97 G HA2 -0.262 3.703 3.960 0.009 0.000 0.238 97 G HA3 -0.262 3.703 3.960 0.009 0.000 0.238 97 G C 0.816 175.664 174.900 -0.086 0.000 1.647 97 G CA 1.486 46.554 45.100 -0.054 0.000 1.146 97 G HN 1.585 nan 8.290 nan 0.000 0.545 98 V N 0.686 120.482 119.914 -0.198 0.000 2.225 98 V HA -0.129 3.997 4.120 0.009 0.000 0.252 98 V C 1.966 178.023 176.094 -0.061 0.000 1.055 98 V CA 2.540 64.726 62.300 -0.191 0.000 1.032 98 V CB -1.525 30.090 31.823 -0.346 0.000 0.655 98 V HN 0.830 nan 8.190 nan 0.000 0.458 99 F N 2.093 122.036 119.950 -0.012 0.000 2.187 99 F HA 0.168 4.701 4.527 0.010 0.000 0.346 99 F C 0.632 176.433 175.800 0.002 0.000 1.066 99 F CA 0.947 58.935 58.000 -0.019 0.000 0.856 99 F CB -1.988 36.995 39.000 -0.028 0.000 0.781 99 F HN 0.163 nan 8.300 nan 0.000 0.506 100 T N 1.650 116.309 114.554 0.175 0.000 2.952 100 T HA 0.610 4.965 4.350 0.009 0.000 0.305 100 T C -0.451 174.299 174.700 0.084 0.000 1.064 100 T CA -0.418 61.747 62.100 0.109 0.000 1.008 100 T CB 1.762 70.675 68.868 0.074 0.000 1.078 100 T HN 0.608 nan 8.240 nan 0.000 0.459 101 T N 2.236 116.831 114.554 0.068 0.000 0.541 101 T HA -0.122 4.233 4.350 0.009 0.000 0.774 101 T C 1.174 175.889 174.700 0.025 0.000 0.992 101 T CA 0.036 62.165 62.100 0.048 0.000 4.077 101 T CB -0.410 68.484 68.868 0.044 0.000 2.303 101 T HN 0.741 nan 8.240 nan 0.000 0.398 102 I N 2.396 122.981 120.570 0.025 0.000 2.145 102 I HA -0.162 4.013 4.170 0.009 0.000 0.244 102 I C 2.036 178.130 176.117 -0.038 0.000 1.075 102 I CA 2.060 63.364 61.300 0.007 0.000 1.332 102 I CB -1.344 36.681 38.000 0.041 0.000 1.033 102 I HN 0.784 nan 8.210 nan 0.000 0.410 103 E N 2.637 122.826 120.200 -0.018 0.000 2.017 103 E HA -0.288 4.067 4.350 0.009 0.000 0.220 103 E C 2.019 178.558 176.600 -0.102 0.000 1.032 103 E CA 2.485 58.864 56.400 -0.036 0.000 0.888 103 E CB -0.852 28.841 29.700 -0.013 0.000 0.801 103 E HN 0.672 nan 8.360 nan 0.000 0.503 104 K N 1.353 121.697 120.400 -0.093 0.000 2.089 104 K HA -0.158 4.167 4.320 0.009 0.000 0.210 104 K C 2.267 178.691 176.600 -0.293 0.000 1.048 104 K CA 1.685 57.863 56.287 -0.182 0.000 0.926 104 K CB -0.477 31.961 32.500 -0.104 0.000 0.714 104 K HN 0.237 nan 8.250 nan 0.000 0.448 105 A N 1.823 124.516 122.820 -0.212 0.000 1.827 105 A HA -0.241 4.085 4.320 0.009 0.000 0.215 105 A C 2.357 179.646 177.584 -0.490 0.000 1.212 105 A CA 2.456 54.356 52.037 -0.228 0.000 0.624 105 A CB -1.245 17.680 19.000 -0.125 0.000 0.853 105 A HN 0.343 nan 8.150 nan 0.000 0.450 106 S N 0.870 116.203 115.700 -0.612 0.000 2.380 106 S HA -0.211 4.264 4.470 0.009 0.000 0.229 106 S C 2.189 176.244 174.600 -0.907 0.000 1.043 106 S CA 1.847 59.231 58.200 -1.359 0.000 1.038 106 S CB -1.094 62.012 63.200 -0.157 0.000 0.872 106 S HN 1.081 nan 8.310 nan 0.000 0.456 107 A N 1.996 124.599 122.820 -0.361 0.000 1.909 107 A HA -0.352 3.973 4.320 0.009 0.000 0.221 107 A C 1.831 179.308 177.584 -0.178 0.000 1.223 107 A CA 2.449 54.375 52.037 -0.184 0.000 0.658 107 A CB -1.675 17.209 19.000 -0.194 0.000 0.831 107 A HN 0.725 nan 8.150 nan 0.000 0.462 108 H N -1.632 117.209 119.070 -0.382 0.000 2.312 108 H HA -0.308 4.253 4.556 0.008 0.000 0.285 108 H C 1.858 177.151 175.328 -0.059 0.000 1.120 108 H CA 2.259 58.159 56.048 -0.246 0.000 1.179 108 H CB -0.368 29.238 29.762 -0.261 0.000 1.349 108 H HN 0.649 nan 8.280 nan 0.000 0.473 109 F N 0.539 120.570 119.950 0.136 0.000 2.063 109 F HA -0.381 4.151 4.527 0.009 0.000 0.297 109 F C 2.803 178.628 175.800 0.042 0.000 1.099 109 F CA 1.039 59.070 58.000 0.052 0.000 1.220 109 F CB -0.366 38.642 39.000 0.013 0.000 0.972 109 F HN 0.104 nan 8.300 nan 0.000 0.487 110 K N 0.692 121.226 120.400 0.222 0.000 2.032 110 K HA -0.233 4.092 4.320 0.009 0.000 0.218 110 K C 2.310 178.961 176.600 0.086 0.000 1.054 110 K CA 1.808 58.163 56.287 0.112 0.000 0.941 110 K CB -1.289 31.244 32.500 0.054 0.000 0.720 110 K HN 0.422 nan 8.250 nan 0.000 0.449 111 G N -0.842 108.005 108.800 0.078 0.000 2.450 111 G HA2 -0.121 3.845 3.960 0.009 0.000 0.220 111 G HA3 -0.121 3.845 3.960 0.009 0.000 0.220 111 G C 1.058 176.025 174.900 0.112 0.000 1.130 111 G CA 1.707 46.839 45.100 0.053 0.000 0.760 111 G HN 0.600 nan 8.290 nan 0.000 0.557 112 G N -1.307 107.601 108.800 0.180 0.000 2.556 112 G HA2 0.499 4.464 3.960 0.009 0.000 0.114 112 G HA3 0.499 4.464 3.960 0.009 0.000 0.114 112 G C 0.698 175.705 174.900 0.178 0.000 0.956 112 G CA 1.162 46.359 45.100 0.162 0.000 1.263 112 G HN 1.533 nan 8.290 nan 0.000 0.486 113 A N -0.918 121.983 122.820 0.135 0.000 6.067 113 A HA 0.129 4.454 4.320 0.009 0.000 0.477 113 A C 1.207 178.838 177.584 0.079 0.000 1.806 113 A CA 2.616 54.700 52.037 0.079 0.000 1.465 113 A CB -0.895 18.272 19.000 0.278 0.000 1.362 113 A HN 1.500 nan 8.150 nan 0.000 0.578 114 K N -2.559 117.885 120.400 0.072 0.000 3.082 114 K HA 0.087 4.412 4.320 0.009 0.000 0.273 114 K C -0.669 175.818 176.600 -0.188 0.000 2.724 114 K CA 0.759 56.931 56.287 -0.190 0.000 1.568 114 K CB -0.351 32.038 32.500 -0.185 0.000 2.962 114 K HN 0.752 nan 8.250 nan 0.000 0.414 115 K N 2.084 122.298 120.400 -0.310 0.000 2.207 115 K HA 0.661 4.986 4.320 0.009 0.000 0.255 115 K C -0.328 176.165 176.600 -0.178 0.000 0.941 115 K CA -0.727 55.329 56.287 -0.385 0.000 0.825 115 K CB 2.395 34.176 32.500 -1.199 0.000 1.119 115 K HN -0.016 nan 8.250 nan 0.000 0.430 116 V N 1.587 121.488 119.914 -0.021 0.000 2.686 116 V HA 0.454 4.580 4.120 0.009 0.000 0.306 116 V C -0.838 175.268 176.094 0.020 0.000 1.065 116 V CA -0.962 61.339 62.300 0.001 0.000 0.894 116 V CB 2.311 34.142 31.823 0.013 0.000 1.004 116 V HN 0.461 nan 8.190 nan 0.000 0.424 117 V N 5.934 125.865 119.914 0.028 0.000 2.686 117 V HA 0.616 4.741 4.120 0.009 0.000 0.306 117 V C -0.700 175.437 176.094 0.071 0.000 1.065 117 V CA -0.321 61.997 62.300 0.030 0.000 0.894 117 V CB 2.104 33.923 31.823 -0.006 0.000 1.004 117 V HN 0.784 nan 8.190 nan 0.000 0.424 118 I N 2.468 123.100 120.570 0.104 0.000 2.957 118 I HA 0.585 4.760 4.170 0.009 0.000 0.310 118 I C 0.353 176.628 176.117 0.263 0.000 1.063 118 I CA -0.813 60.585 61.300 0.163 0.000 1.033 118 I CB 2.207 40.303 38.000 0.160 0.000 1.230 118 I HN 0.579 nan 8.210 nan 0.000 0.447 119 S N 3.091 118.976 115.700 0.308 0.000 3.036 119 S HA 0.809 5.284 4.470 0.009 0.000 0.301 119 S C -0.174 174.519 174.600 0.156 0.000 1.205 119 S CA 0.045 58.514 58.200 0.447 0.000 0.999 119 S CB -0.356 63.145 63.200 0.503 0.000 1.337 119 S HN 1.475 nan 8.310 nan 0.000 0.515 120 A N 3.321 126.199 122.820 0.098 0.000 2.215 120 A HA 0.408 4.733 4.320 0.009 0.000 0.340 120 A C -3.120 174.501 177.584 0.062 0.000 0.732 120 A CA -1.154 50.897 52.037 0.022 0.000 0.553 120 A CB -0.854 18.172 19.000 0.044 0.000 1.572 120 A HN 0.556 nan 8.150 nan 0.000 0.359 121 P HA 0.474 nan 4.420 nan 0.000 0.273 121 P C 0.090 177.426 177.300 0.060 0.000 1.258 121 P CA 0.160 63.291 63.100 0.052 0.000 0.802 121 P CB 0.781 32.498 31.700 0.028 0.000 1.040 122 S N -2.341 113.396 115.700 0.062 0.000 2.548 122 S HA 0.481 4.956 4.470 0.009 0.000 0.278 122 S C 0.548 175.181 174.600 0.055 0.000 1.150 122 S CA 0.006 58.243 58.200 0.061 0.000 0.907 122 S CB 1.046 64.290 63.200 0.075 0.000 1.108 122 S HN 0.508 nan 8.310 nan 0.000 0.459 123 A N 2.542 125.388 122.820 0.045 0.000 1.843 123 A HA 0.159 4.485 4.320 0.009 0.000 0.213 123 A C 0.511 178.121 177.584 0.044 0.000 1.202 123 A CA 1.632 53.692 52.037 0.039 0.000 0.607 123 A CB -0.737 18.282 19.000 0.031 0.000 0.847 123 A HN 0.876 nan 8.150 nan 0.000 0.445 124 D N -2.338 118.088 120.400 0.044 0.000 2.163 124 D HA 0.571 5.216 4.640 0.009 0.000 0.248 124 D C -0.302 176.032 176.300 0.056 0.000 1.035 124 D CA 0.174 54.202 54.000 0.046 0.000 0.872 124 D CB 1.363 42.186 40.800 0.038 0.000 1.183 124 D HN 1.280 nan 8.370 nan 0.000 0.445 125 A N 1.875 124.732 122.820 0.062 0.000 2.435 125 A HA 0.175 4.501 4.320 0.009 0.000 0.686 125 A C -2.650 174.991 177.584 0.095 0.000 0.138 125 A CA -0.809 51.271 52.037 0.072 0.000 0.025 125 A CB -2.014 17.027 19.000 0.069 0.000 3.974 125 A HN 0.711 nan 8.150 nan 0.000 0.548 126 P HA 0.443 nan 4.420 nan 0.000 0.266 126 P C -0.410 177.006 177.300 0.194 0.000 1.195 126 P CA 0.410 63.591 63.100 0.134 0.000 0.768 126 P CB 0.494 32.227 31.700 0.056 0.000 0.838 127 M N 3.092 122.900 119.600 0.346 0.000 2.326 127 M HA 0.582 5.067 4.480 0.009 0.000 0.306 127 M C -1.577 175.149 176.300 0.710 0.000 1.054 127 M CA -0.317 55.197 55.300 0.357 0.000 0.922 127 M CB 1.157 33.875 32.600 0.197 0.000 1.632 127 M HN 0.200 nan 8.290 nan 0.000 0.436 128 F N 2.414 122.399 119.950 0.058 0.000 2.789 128 F HA 0.853 5.385 4.527 0.008 0.000 0.319 128 F C -0.790 175.022 175.800 0.020 0.000 1.168 128 F CA -0.671 57.346 58.000 0.029 0.000 0.934 128 F CB 1.737 40.743 39.000 0.010 0.000 1.375 128 F HN 0.467 nan 8.300 nan 0.000 0.480 129 V N -2.102 117.893 119.914 0.135 0.000 3.234 129 V HA 0.268 4.393 4.120 0.009 0.000 0.280 129 V C -0.589 175.486 176.094 -0.032 0.000 1.580 129 V CA -1.070 61.267 62.300 0.061 0.000 1.032 129 V CB 1.018 32.861 31.823 0.033 0.000 1.203 129 V HN 0.893 nan 8.190 nan 0.000 0.459 130 C N 1.888 121.179 119.300 -0.015 0.000 2.446 130 C HA 0.220 4.686 4.460 0.009 0.000 0.279 130 C C 2.652 177.429 174.990 -0.354 0.000 1.366 130 C CA 1.340 60.338 59.018 -0.033 0.000 1.763 130 C CB -1.605 26.280 27.740 0.241 0.000 1.929 130 C HN 1.351 nan 8.230 nan 0.000 0.509 131 G N 1.695 110.218 108.800 -0.463 0.000 2.950 131 G HA2 -0.187 3.779 3.960 0.009 0.000 0.190 131 G HA3 -0.187 3.779 3.960 0.009 0.000 0.190 131 G C 1.419 176.014 174.900 -0.508 0.000 1.458 131 G CA 1.936 46.609 45.100 -0.712 0.000 0.800 131 G HN 0.555 nan 8.290 nan 0.000 0.685 132 V N 1.604 121.329 119.914 -0.316 0.000 3.444 132 V HA -0.081 4.044 4.120 0.009 0.000 0.271 132 V C 2.251 178.213 176.094 -0.220 0.000 1.188 132 V CA 1.511 63.672 62.300 -0.231 0.000 1.168 132 V CB -1.390 30.322 31.823 -0.185 0.000 0.810 132 V HN 0.744 nan 8.190 nan 0.000 0.500 133 N N 1.427 119.970 118.700 -0.261 0.000 2.111 133 N HA -0.292 4.453 4.740 0.009 0.000 0.197 133 N C 1.287 176.745 175.510 -0.086 0.000 1.011 133 N CA 2.121 54.999 53.050 -0.286 0.000 0.880 133 N CB -0.375 38.009 38.487 -0.171 0.000 1.031 133 N HN 0.378 nan 8.380 nan 0.000 0.444 134 L N 0.818 122.041 121.223 -0.000 0.000 4.976 134 L HA -0.357 3.989 4.340 0.009 0.000 0.053 134 L C 1.924 178.917 176.870 0.204 0.000 2.719 134 L CA 2.206 57.107 54.840 0.102 0.000 1.742 134 L CB -1.935 40.147 42.059 0.038 0.000 2.700 134 L HN 0.401 nan 8.230 nan 0.000 0.837 135 E N -0.894 119.391 120.200 0.142 0.000 2.204 135 E HA -0.184 4.171 4.350 0.009 0.000 0.194 135 E C 1.905 178.639 176.600 0.225 0.000 0.989 135 E CA 0.689 57.188 56.400 0.165 0.000 0.824 135 E CB 0.148 29.907 29.700 0.097 0.000 0.756 135 E HN 0.304 nan 8.360 nan 0.000 0.477 136 K N 0.499 121.018 120.400 0.197 0.000 2.008 136 K HA -0.261 4.065 4.320 0.009 0.000 0.231 136 K C 0.644 177.583 176.600 0.565 0.000 1.031 136 K CA 1.427 57.896 56.287 0.303 0.000 0.995 136 K CB -1.281 31.235 32.500 0.027 0.000 0.747 136 K HN 0.219 nan 8.250 nan 0.000 0.447 137 Y N 1.415 122.156 120.300 0.736 0.000 2.496 137 Y HA 0.101 4.657 4.550 0.009 0.000 0.334 137 Y C 0.122 176.143 175.900 0.202 0.000 1.080 137 Y CA -0.027 58.252 58.100 0.297 0.000 1.355 137 Y CB 0.444 38.925 38.460 0.035 0.000 1.193 137 Y HN 0.215 nan 8.280 nan 0.000 0.523 138 S N 4.377 119.779 115.700 -0.496 0.000 2.618 138 S HA 0.353 4.828 4.470 0.009 0.000 0.277 138 S C 0.331 174.630 174.600 -0.501 0.000 1.138 138 S CA -1.019 56.989 58.200 -0.320 0.000 0.844 138 S CB 1.894 65.036 63.200 -0.098 0.000 1.127 138 S HN 0.718 nan 8.310 nan 0.000 0.474 139 K N 0.708 120.967 120.400 -0.234 0.000 2.206 139 K HA -0.307 4.019 4.320 0.009 0.000 0.211 139 K C 1.006 177.488 176.600 -0.197 0.000 1.047 139 K CA 2.075 58.262 56.287 -0.167 0.000 0.933 139 K CB -0.913 31.544 32.500 -0.073 0.000 0.721 139 K HN 0.637 nan 8.250 nan 0.000 0.471 140 D N 0.909 121.195 120.400 -0.190 0.000 2.218 140 D HA -0.154 4.491 4.640 0.009 0.000 0.194 140 D C 0.470 176.667 176.300 -0.172 0.000 1.007 140 D CA 1.146 55.059 54.000 -0.145 0.000 0.879 140 D CB -0.156 40.571 40.800 -0.121 0.000 0.918 140 D HN 0.188 nan 8.370 nan 0.000 0.449 141 M N -0.519 118.898 119.600 -0.304 0.000 2.227 141 M HA -0.015 4.470 4.480 0.009 0.000 0.349 141 M C 1.456 177.714 176.300 -0.070 0.000 1.443 141 M CA 0.300 55.452 55.300 -0.246 0.000 1.110 141 M CB 1.564 33.852 32.600 -0.522 0.000 1.773 141 M HN -0.269 nan 8.290 nan 0.000 0.463 142 T N 2.710 117.258 114.554 -0.010 0.000 2.904 142 T HA 0.220 4.575 4.350 0.009 0.000 0.243 142 T C 0.090 174.868 174.700 0.131 0.000 1.024 142 T CA 0.687 62.802 62.100 0.025 0.000 1.158 142 T CB 0.388 69.276 68.868 0.033 0.000 0.867 142 T HN 0.583 nan 8.240 nan 0.000 0.429 143 V N 0.623 120.629 119.914 0.152 0.000 2.769 143 V HA 0.933 5.058 4.120 0.009 0.000 0.312 143 V C -0.662 175.488 176.094 0.093 0.000 1.061 143 V CA -0.761 61.617 62.300 0.130 0.000 0.931 143 V CB 1.654 33.550 31.823 0.120 0.000 1.010 143 V HN 0.184 nan 8.190 nan 0.000 0.433 144 V N 2.245 122.190 119.914 0.052 0.000 3.188 144 V HA 0.912 5.037 4.120 0.009 0.000 0.305 144 V C -0.649 175.464 176.094 0.032 0.000 1.232 144 V CA 0.496 62.789 62.300 -0.011 0.000 1.043 144 V CB 2.192 33.899 31.823 -0.193 0.000 1.068 144 V HN 1.653 nan 8.190 nan 0.000 0.439 145 S N 2.878 118.631 115.700 0.090 0.000 2.600 145 S HA 0.659 5.134 4.470 0.009 0.000 0.300 145 S C -0.869 173.850 174.600 0.199 0.000 1.087 145 S CA -0.666 57.621 58.200 0.144 0.000 0.965 145 S CB 1.623 64.914 63.200 0.151 0.000 1.089 145 S HN 0.984 nan 8.310 nan 0.000 0.496 146 N N 1.469 120.317 118.700 0.247 0.000 2.417 146 N HA 0.617 5.362 4.740 0.009 0.000 0.274 146 N C -0.327 175.413 175.510 0.384 0.000 0.987 146 N CA -0.190 53.056 53.050 0.325 0.000 0.912 146 N CB 1.494 40.153 38.487 0.287 0.000 1.177 146 N HN 0.881 nan 8.380 nan 0.000 0.490 147 A N 2.307 125.286 122.820 0.264 0.000 2.624 147 A HA 0.010 4.335 4.320 0.009 0.000 0.231 147 A C 1.016 178.637 177.584 0.063 0.000 1.034 147 A CA 0.417 52.548 52.037 0.157 0.000 0.754 147 A CB -0.200 18.876 19.000 0.127 0.000 0.953 147 A HN 0.670 nan 8.150 nan 0.000 0.509 148 S N 0.231 115.919 115.700 -0.019 0.000 2.586 148 S HA 0.002 4.477 4.470 0.009 0.000 0.256 148 S C 1.764 176.314 174.600 -0.083 0.000 1.392 148 S CA 0.004 58.133 58.200 -0.119 0.000 0.983 148 S CB -0.404 62.761 63.200 -0.057 0.000 0.897 148 S HN 1.348 nan 8.310 nan 0.000 0.566 149 C N 1.078 120.320 119.300 -0.098 0.000 2.386 149 C HA -0.056 4.409 4.460 0.009 0.000 0.279 149 C C 2.663 177.889 174.990 0.395 0.000 1.208 149 C CA 1.340 60.415 59.018 0.094 0.000 1.747 149 C CB -2.374 25.410 27.740 0.073 0.000 2.046 149 C HN 0.918 nan 8.230 nan 0.000 0.453 150 T N 1.368 116.022 114.554 0.167 0.000 2.555 150 T HA -0.204 4.151 4.350 0.009 0.000 0.264 150 T C 1.859 176.748 174.700 0.315 0.000 1.083 150 T CA 2.848 65.156 62.100 0.348 0.000 1.179 150 T CB -1.084 67.753 68.868 -0.052 0.000 0.863 150 T HN 0.695 nan 8.240 nan 0.000 0.412 151 T N 2.337 116.966 114.554 0.125 0.000 2.653 151 T HA -0.242 4.113 4.350 0.009 0.000 0.267 151 T C 2.003 176.741 174.700 0.064 0.000 1.037 151 T CA 1.664 63.806 62.100 0.069 0.000 1.159 151 T CB -0.622 68.272 68.868 0.042 0.000 0.859 151 T HN 0.310 nan 8.240 nan 0.000 0.449 152 N N 0.375 119.141 118.700 0.111 0.000 2.120 152 N HA -0.107 4.639 4.740 0.009 0.000 0.188 152 N C 2.230 177.765 175.510 0.041 0.000 1.024 152 N CA 1.386 54.500 53.050 0.106 0.000 0.852 152 N CB -0.965 37.654 38.487 0.218 0.000 1.003 152 N HN 0.515 nan 8.380 nan 0.000 0.424 153 C N 0.767 120.061 119.300 -0.010 0.000 2.393 153 C HA -0.047 4.418 4.460 0.009 0.000 0.276 153 C C 2.747 177.658 174.990 -0.133 0.000 1.215 153 C CA 0.474 59.368 59.018 -0.207 0.000 1.743 153 C CB -1.340 25.898 27.740 -0.837 0.000 2.044 153 C HN 0.449 nan 8.230 nan 0.000 0.464 154 L N 1.145 122.312 121.223 -0.092 0.000 1.976 154 L HA -0.100 4.246 4.340 0.009 0.000 0.209 154 L C 3.130 179.965 176.870 -0.058 0.000 1.071 154 L CA 2.271 57.074 54.840 -0.062 0.000 0.746 154 L CB -1.806 40.231 42.059 -0.036 0.000 0.890 154 L HN 0.514 nan 8.230 nan 0.000 0.432 155 A N 0.703 123.489 122.820 -0.056 0.000 1.957 155 A HA -0.247 4.079 4.320 0.009 0.000 0.224 155 A C 0.070 177.602 177.584 -0.087 0.000 1.287 155 A CA 2.717 54.707 52.037 -0.078 0.000 0.682 155 A CB -2.194 16.751 19.000 -0.092 0.000 0.833 155 A HN 0.398 nan 8.150 nan 0.000 0.482 156 P HA -0.146 nan 4.420 nan 0.000 0.211 156 P C 1.756 179.023 177.300 -0.056 0.000 1.179 156 P CA 1.650 64.708 63.100 -0.070 0.000 0.910 156 P CB -0.598 31.091 31.700 -0.018 0.000 0.785 157 V N 0.548 120.428 119.914 -0.056 0.000 2.252 157 V HA -0.372 3.753 4.120 0.009 0.000 0.255 157 V C 2.619 178.676 176.094 -0.062 0.000 1.071 157 V CA 2.895 65.148 62.300 -0.077 0.000 1.050 157 V CB -1.597 30.190 31.823 -0.061 0.000 0.654 157 V HN 0.196 nan 8.190 nan 0.000 0.448 158 A N -0.952 121.841 122.820 -0.046 0.000 1.852 158 A HA -0.329 3.997 4.320 0.009 0.000 0.217 158 A C 2.141 179.746 177.584 0.035 0.000 1.215 158 A CA 2.519 54.547 52.037 -0.015 0.000 0.641 158 A CB -0.876 18.097 19.000 -0.045 0.000 0.838 158 A HN 0.582 nan 8.150 nan 0.000 0.450 159 K N -1.227 119.181 120.400 0.014 0.000 2.032 159 K HA -0.313 4.012 4.320 0.009 0.000 0.225 159 K C 1.851 178.502 176.600 0.085 0.000 0.881 159 K CA 2.934 59.245 56.287 0.040 0.000 1.002 159 K CB -1.380 31.119 32.500 -0.001 0.000 0.748 159 K HN 0.438 nan 8.250 nan 0.000 0.569 160 V N 0.945 120.899 119.914 0.066 0.000 2.469 160 V HA -0.240 3.885 4.120 0.009 0.000 0.251 160 V C 2.466 178.718 176.094 0.263 0.000 1.064 160 V CA 1.823 64.198 62.300 0.125 0.000 1.066 160 V CB -0.626 31.253 31.823 0.094 0.000 0.667 160 V HN 0.257 nan 8.190 nan 0.000 0.461 161 L N -0.450 120.866 121.223 0.155 0.000 1.993 161 L HA -0.096 4.250 4.340 0.009 0.000 0.206 161 L C 2.710 179.747 176.870 0.277 0.000 1.074 161 L CA 2.194 57.108 54.840 0.123 0.000 0.746 161 L CB -0.755 41.258 42.059 -0.077 0.000 0.896 161 L HN 0.380 nan 8.230 nan 0.000 0.435 162 H N 0.045 119.172 119.070 0.095 0.000 2.276 162 H HA -0.158 4.403 4.556 0.009 0.000 0.301 162 H C 2.134 177.515 175.328 0.087 0.000 1.073 162 H CA 2.103 58.200 56.048 0.081 0.000 1.311 162 H CB 0.012 29.791 29.762 0.028 0.000 1.379 162 H HN 0.312 nan 8.280 nan 0.000 0.494 163 E N 0.054 120.264 120.200 0.017 0.000 2.033 163 E HA -0.231 4.124 4.350 0.009 0.000 0.199 163 E C 2.051 178.603 176.600 -0.082 0.000 1.011 163 E CA 1.696 58.056 56.400 -0.067 0.000 0.815 163 E CB -0.441 29.282 29.700 0.039 0.000 0.755 163 E HN 0.590 nan 8.360 nan 0.000 0.451 164 N N -0.168 118.535 118.700 0.005 0.000 2.171 164 N HA -0.042 4.703 4.740 0.009 0.000 0.184 164 N C 1.268 176.633 175.510 -0.242 0.000 1.021 164 N CA 1.038 54.021 53.050 -0.113 0.000 0.854 164 N CB -0.040 38.394 38.487 -0.087 0.000 0.994 164 N HN 0.060 nan 8.380 nan 0.000 0.426 165 F N 0.071 119.983 119.950 -0.063 0.000 2.721 165 F HA 0.312 4.845 4.527 0.010 0.000 0.301 165 F C 1.022 176.774 175.800 -0.081 0.000 1.096 165 F CA -0.053 57.917 58.000 -0.050 0.000 1.308 165 F CB 0.276 39.265 39.000 -0.018 0.000 1.086 165 F HN -0.084 nan 8.300 nan 0.000 0.587 166 E N -0.036 120.149 120.200 -0.024 0.000 4.079 166 E HA -0.311 4.044 4.350 0.009 0.000 0.188 166 E C -0.018 176.576 176.600 -0.010 0.000 1.200 166 E CA 1.237 57.507 56.400 -0.218 0.000 2.371 166 E CB -0.998 28.651 29.700 -0.084 0.000 1.792 166 E HN 0.054 nan 8.360 nan 0.000 0.412 167 I N -0.261 120.377 120.570 0.115 0.000 7.371 167 I HA -0.170 4.006 4.170 0.009 0.000 0.126 167 I C -1.045 175.160 176.117 0.147 0.000 1.839 167 I CA 0.061 61.459 61.300 0.162 0.000 2.037 167 I CB -0.761 37.382 38.000 0.238 0.000 3.641 167 I HN 0.098 nan 8.210 nan 0.000 0.169 168 V N 6.103 126.075 119.914 0.098 0.000 2.638 168 V HA 0.456 4.582 4.120 0.009 0.000 0.306 168 V C 0.096 176.234 176.094 0.072 0.000 1.052 168 V CA -0.527 61.822 62.300 0.082 0.000 0.885 168 V CB 1.888 33.758 31.823 0.077 0.000 0.999 168 V HN 0.826 nan 8.190 nan 0.000 0.424 169 E N 1.863 122.098 120.200 0.060 0.000 7.054 169 E HA -0.026 4.330 4.350 0.009 0.000 0.352 169 E C -0.001 176.631 176.600 0.054 0.000 0.918 169 E CA 0.917 57.354 56.400 0.061 0.000 1.185 169 E CB -0.434 29.319 29.700 0.089 0.000 0.924 169 E HN 1.176 nan 8.360 nan 0.000 0.289 170 G N 2.236 111.053 108.800 0.028 0.000 2.755 170 G HA2 0.612 4.577 3.960 0.009 0.000 0.297 170 G HA3 0.612 4.577 3.960 0.009 0.000 0.297 170 G C -1.286 173.612 174.900 -0.004 0.000 1.441 170 G CA -0.796 44.302 45.100 -0.004 0.000 0.964 170 G HN 0.261 nan 8.290 nan 0.000 0.540 171 L N 1.007 122.227 121.223 -0.006 0.000 2.303 171 L HA 0.913 5.258 4.340 0.009 0.000 0.256 171 L C 0.196 177.052 176.870 -0.023 0.000 1.034 171 L CA -0.993 53.844 54.840 -0.005 0.000 0.832 171 L CB 2.591 44.663 42.059 0.020 0.000 1.403 171 L HN 0.871 nan 8.230 nan 0.000 0.419 172 M N -0.706 118.876 119.600 -0.030 0.000 2.721 172 M HA 0.821 5.306 4.480 0.009 0.000 0.271 172 M C -1.529 174.717 176.300 -0.090 0.000 1.259 172 M CA -0.423 54.847 55.300 -0.050 0.000 0.835 172 M CB 2.522 35.080 32.600 -0.070 0.000 1.689 172 M HN 0.515 nan 8.290 nan 0.000 0.470 173 T N -1.308 113.173 114.554 -0.121 0.000 2.883 173 T HA 0.750 5.105 4.350 0.009 0.000 0.301 173 T C -0.865 173.636 174.700 -0.333 0.000 1.158 173 T CA -0.616 61.302 62.100 -0.303 0.000 1.007 173 T CB 1.906 70.719 68.868 -0.090 0.000 1.186 173 T HN 0.949 nan 8.240 nan 0.000 0.499 174 T N 0.529 114.744 114.554 -0.565 0.000 2.928 174 T HA 0.544 4.899 4.350 0.009 0.000 0.296 174 T C -1.205 173.231 174.700 -0.440 0.000 1.000 174 T CA -0.551 61.298 62.100 -0.417 0.000 0.989 174 T CB 1.030 69.635 68.868 -0.439 0.000 1.005 174 T HN 0.673 nan 8.240 nan 0.000 0.442 175 V N 6.604 126.412 119.914 -0.178 0.000 2.364 175 V HA 0.458 4.583 4.120 0.009 0.000 0.272 175 V C 0.004 176.096 176.094 -0.004 0.000 1.036 175 V CA -0.614 61.715 62.300 0.048 0.000 0.880 175 V CB 0.565 32.477 31.823 0.149 0.000 0.991 175 V HN 0.865 nan 8.190 nan 0.000 0.460 176 H N 2.615 121.629 119.070 -0.095 0.000 2.651 176 H HA 0.813 5.376 4.556 0.011 0.000 0.353 176 H C 0.020 175.310 175.328 -0.063 0.000 1.178 176 H CA -0.414 55.561 56.048 -0.122 0.000 1.224 176 H CB 2.065 31.718 29.762 -0.182 0.000 1.702 176 H HN 0.721 nan 8.280 nan 0.000 0.550 177 A N 1.714 124.391 122.820 -0.239 0.000 2.310 177 A HA 0.464 4.789 4.320 0.009 0.000 0.299 177 A C 0.038 177.395 177.584 -0.378 0.000 1.147 177 A CA -0.389 51.501 52.037 -0.245 0.000 0.818 177 A CB 0.017 18.902 19.000 -0.192 0.000 1.096 177 A HN 0.653 nan 8.150 nan 0.000 0.495 178 V N 2.041 121.846 119.914 -0.181 0.000 2.752 178 V HA 0.365 4.491 4.120 0.009 0.000 0.306 178 V C 0.608 176.615 176.094 -0.145 0.000 1.099 178 V CA 0.743 62.959 62.300 -0.140 0.000 1.240 178 V CB -0.650 31.132 31.823 -0.068 0.000 0.887 178 V HN 1.295 nan 8.190 nan 0.000 0.499 179 T N 2.102 116.591 114.554 -0.108 0.000 2.892 179 T HA 0.772 5.128 4.350 0.009 0.000 0.280 179 T C 1.269 175.949 174.700 -0.034 0.000 1.004 179 T CA -0.164 61.891 62.100 -0.075 0.000 0.950 179 T CB 1.334 70.163 68.868 -0.064 0.000 1.309 179 T HN 1.405 nan 8.240 nan 0.000 0.592 180 A N 0.773 123.584 122.820 -0.015 0.000 1.858 180 A HA -0.001 4.324 4.320 0.009 0.000 0.216 180 A C 2.463 180.044 177.584 -0.004 0.000 1.190 180 A CA 2.388 54.425 52.037 -0.001 0.000 0.617 180 A CB -2.021 16.983 19.000 0.008 0.000 0.827 180 A HN 1.051 nan 8.150 nan 0.000 0.443 181 T N -0.471 114.079 114.554 -0.006 0.000 2.896 181 T HA -0.181 4.175 4.350 0.009 0.000 0.270 181 T C 0.870 175.574 174.700 0.007 0.000 1.104 181 T CA 1.202 63.302 62.100 -0.000 0.000 1.115 181 T CB -0.491 68.379 68.868 0.003 0.000 0.843 181 T HN 0.579 nan 8.240 nan 0.000 0.523 182 Q N 1.708 121.510 119.800 0.003 0.000 2.295 182 Q HA 0.265 4.610 4.340 0.009 0.000 0.259 182 Q C -0.248 175.758 176.000 0.010 0.000 0.976 182 Q CA -0.036 55.773 55.803 0.009 0.000 0.923 182 Q CB 0.804 29.543 28.738 0.002 0.000 1.185 182 Q HN 0.535 nan 8.270 nan 0.000 0.410 183 K N 1.165 121.576 120.400 0.017 0.000 2.098 183 K HA 0.339 4.664 4.320 0.009 0.000 0.258 183 K C -0.124 176.485 176.600 0.015 0.000 0.973 183 K CA -0.674 55.622 56.287 0.015 0.000 0.898 183 K CB 0.875 33.385 32.500 0.017 0.000 1.057 183 K HN 0.476 nan 8.250 nan 0.000 0.447 184 T N -0.648 113.913 114.554 0.011 0.000 2.779 184 T HA 0.339 4.694 4.350 0.009 0.000 0.296 184 T C 0.747 175.454 174.700 0.012 0.000 0.938 184 T CA -0.660 61.446 62.100 0.011 0.000 1.119 184 T CB 0.018 68.891 68.868 0.008 0.000 0.891 184 T HN 0.545 nan 8.240 nan 0.000 0.526 185 V N 1.539 121.461 119.914 0.013 0.000 0.688 185 V HA -0.181 3.944 4.120 0.009 0.000 0.092 185 V C -0.571 175.535 176.094 0.019 0.000 0.819 185 V CA 0.584 62.892 62.300 0.014 0.000 3.106 185 V CB -1.718 30.111 31.823 0.011 0.000 0.213 185 V HN 1.039 nan 8.190 nan 0.000 0.136 186 D N -1.102 119.311 120.400 0.022 0.000 2.643 186 D HA 0.737 5.382 4.640 0.009 0.000 0.283 186 D C 0.068 176.388 176.300 0.034 0.000 1.242 186 D CA 0.894 54.913 54.000 0.033 0.000 0.863 186 D CB 1.910 42.731 40.800 0.034 0.000 1.382 186 D HN 1.408 nan 8.370 nan 0.000 0.444 187 G N -0.723 108.106 108.800 0.049 0.000 2.491 187 G HA2 0.239 4.204 3.960 0.009 0.000 0.183 187 G HA3 0.239 4.204 3.960 0.009 0.000 0.183 187 G C -2.197 172.733 174.900 0.049 0.000 1.221 187 G CA -0.220 44.905 45.100 0.041 0.000 0.996 187 G HN 0.495 nan 8.290 nan 0.000 0.474 188 P HA 0.344 nan 4.420 nan 0.000 0.286 188 P C 0.817 178.101 177.300 -0.027 0.000 1.394 188 P CA 2.617 65.698 63.100 -0.032 0.000 0.763 188 P CB 0.057 31.725 31.700 -0.052 0.000 1.632 189 S N -2.340 113.313 115.700 -0.079 0.000 6.684 189 S HA 0.471 4.946 4.470 0.009 0.000 0.125 189 S C -0.936 173.600 174.600 -0.108 0.000 1.465 189 S CA 0.737 58.903 58.200 -0.058 0.000 1.009 189 S CB -0.791 62.391 63.200 -0.030 0.000 1.265 189 S HN 1.294 nan 8.310 nan 0.000 0.505 190 A N 1.098 123.808 122.820 -0.183 0.000 2.523 190 A HA 0.492 4.817 4.320 0.009 0.000 0.314 190 A C -0.509 177.022 177.584 -0.089 0.000 0.871 190 A CA 0.069 52.017 52.037 -0.149 0.000 0.539 190 A CB -1.159 17.794 19.000 -0.078 0.000 1.502 190 A HN 2.118 nan 8.150 nan 0.000 0.492 191 K N 0.319 120.678 120.400 -0.067 0.000 2.326 191 K HA -0.062 4.264 4.320 0.009 0.000 0.245 191 K C 0.293 176.917 176.600 0.040 0.000 1.229 191 K CA 2.418 58.696 56.287 -0.015 0.000 1.238 191 K CB -0.654 31.838 32.500 -0.013 0.000 0.730 191 K HN 2.099 nan 8.250 nan 0.000 0.524 192 D N 2.955 123.405 120.400 0.084 0.000 2.802 192 D HA -0.228 4.418 4.640 0.009 0.000 0.191 192 D C 0.360 176.793 176.300 0.222 0.000 0.962 192 D CA 1.473 55.541 54.000 0.115 0.000 1.004 192 D CB -1.159 39.680 40.800 0.065 0.000 1.055 192 D HN 0.888 nan 8.370 nan 0.000 0.451 193 W N 1.356 122.652 121.300 -0.007 0.000 1.843 193 W HA -0.481 4.183 4.660 0.006 0.000 0.312 193 W C 0.634 177.150 176.519 -0.004 0.000 1.840 193 W CA 3.532 60.874 57.345 -0.005 0.000 2.158 193 W CB -1.640 27.819 29.460 -0.003 0.000 0.938 193 W HN 0.455 nan 8.180 nan 0.000 0.454 194 R N -0.406 120.277 120.500 0.304 0.000 3.188 194 R HA -0.161 4.184 4.340 0.009 0.000 0.247 194 R C 0.956 177.366 176.300 0.184 0.000 0.918 194 R CA 1.346 57.520 56.100 0.123 0.000 0.629 194 R CB -2.328 28.031 30.300 0.097 0.000 1.087 194 R HN 0.913 nan 8.270 nan 0.000 0.462 195 G N 0.463 109.321 108.800 0.097 0.000 3.156 195 G HA2 -0.335 3.630 3.960 0.009 0.000 0.352 195 G HA3 -0.335 3.630 3.960 0.009 0.000 0.352 195 G C 1.216 176.286 174.900 0.284 0.000 0.772 195 G CA 1.265 46.493 45.100 0.212 0.000 0.650 195 G HN 0.964 nan 8.290 nan 0.000 0.646 196 G N -0.716 108.229 108.800 0.240 0.000 2.258 196 G HA2 -0.295 3.670 3.960 0.009 0.000 0.277 196 G HA3 -0.295 3.670 3.960 0.009 0.000 0.277 196 G C 0.564 175.529 174.900 0.108 0.000 0.764 196 G CA 0.820 46.003 45.100 0.138 0.000 0.931 196 G HN 0.750 nan 8.290 nan 0.000 0.465 197 R N 0.194 120.749 120.500 0.092 0.000 2.272 197 R HA 0.575 4.920 4.340 0.009 0.000 0.323 197 R C 0.766 177.091 176.300 0.041 0.000 1.002 197 R CA 0.636 56.776 56.100 0.066 0.000 0.900 197 R CB 0.847 31.184 30.300 0.062 0.000 1.151 197 R HN 0.564 nan 8.270 nan 0.000 0.507 198 G N 0.816 109.636 108.800 0.034 0.000 2.403 198 G HA2 0.374 4.340 3.960 0.009 0.000 0.223 198 G HA3 0.374 4.340 3.960 0.009 0.000 0.223 198 G C -0.629 174.281 174.900 0.018 0.000 1.287 198 G CA 0.067 45.182 45.100 0.024 0.000 0.982 198 G HN 0.814 nan 8.290 nan 0.000 0.471 199 A N -2.417 120.412 122.820 0.015 0.000 3.568 199 A HA 0.532 4.857 4.320 0.009 0.000 0.225 199 A C 2.098 179.688 177.584 0.010 0.000 1.298 199 A CA 2.338 54.382 52.037 0.011 0.000 1.170 199 A CB -1.537 17.470 19.000 0.011 0.000 0.810 199 A HN 2.500 nan 8.150 nan 0.000 0.390 200 A N -0.373 122.453 122.820 0.009 0.000 2.016 200 A HA 0.127 4.452 4.320 0.009 0.000 0.217 200 A C 1.880 179.468 177.584 0.007 0.000 1.162 200 A CA 1.893 53.935 52.037 0.008 0.000 0.662 200 A CB -0.574 18.431 19.000 0.007 0.000 0.812 200 A HN 0.770 nan 8.150 nan 0.000 0.450 201 Q N -0.122 119.682 119.800 0.007 0.000 2.137 201 Q HA 0.038 4.383 4.340 0.009 0.000 0.198 201 Q C -0.332 175.669 176.000 0.002 0.000 0.960 201 Q CA 0.535 56.341 55.803 0.004 0.000 0.847 201 Q CB -0.203 28.537 28.738 0.004 0.000 0.915 201 Q HN 0.486 nan 8.270 nan 0.000 0.448 202 N N 1.322 120.025 118.700 0.004 0.000 2.269 202 N HA 0.330 5.075 4.740 0.009 0.000 0.304 202 N C -0.790 174.724 175.510 0.008 0.000 1.072 202 N CA -0.660 52.391 53.050 0.002 0.000 0.802 202 N CB 2.180 40.668 38.487 0.002 0.000 1.348 202 N HN 0.114 nan 8.380 nan 0.000 0.484 203 I N 0.192 120.762 120.570 0.000 0.000 2.337 203 I HA 0.392 4.567 4.170 0.009 0.000 0.291 203 I C -0.665 175.463 176.117 0.019 0.000 1.046 203 I CA 0.036 61.342 61.300 0.010 0.000 1.324 203 I CB 0.188 38.176 38.000 -0.021 0.000 1.409 203 I HN 0.230 nan 8.210 nan 0.000 0.494 204 I N 9.425 130.025 120.570 0.049 0.000 2.330 204 I HA 0.407 4.582 4.170 0.009 0.000 0.289 204 I C -2.100 174.076 176.117 0.098 0.000 1.001 204 I CA -2.126 59.206 61.300 0.052 0.000 1.193 204 I CB 1.074 39.097 38.000 0.040 0.000 1.345 204 I HN 0.483 nan 8.210 nan 0.000 0.461 205 P HA 0.099 nan 4.420 nan 0.000 0.267 205 P C -0.316 177.026 177.300 0.071 0.000 1.200 205 P CA 0.216 63.400 63.100 0.140 0.000 0.772 205 P CB 1.064 32.809 31.700 0.075 0.000 0.855 206 S N 0.514 116.245 115.700 0.051 0.000 2.578 206 S HA 0.532 5.008 4.470 0.009 0.000 0.272 206 S C -0.716 173.847 174.600 -0.062 0.000 1.145 206 S CA -0.525 57.670 58.200 -0.010 0.000 0.835 206 S CB 0.814 64.007 63.200 -0.011 0.000 1.104 206 S HN 0.622 nan 8.310 nan 0.000 0.458 207 S N 1.330 117.002 115.700 -0.048 0.000 2.767 207 S HA 0.947 5.422 4.470 0.009 0.000 0.300 207 S C -0.188 174.369 174.600 -0.072 0.000 1.123 207 S CA -0.354 57.808 58.200 -0.065 0.000 0.992 207 S CB 1.683 64.863 63.200 -0.033 0.000 1.138 207 S HN 1.216 nan 8.310 nan 0.000 0.550 208 T N -1.278 113.234 114.554 -0.070 0.000 2.749 208 T HA 0.569 4.924 4.350 0.009 0.000 0.310 208 T C -0.164 174.508 174.700 -0.046 0.000 1.496 208 T CA -0.201 61.861 62.100 -0.064 0.000 1.006 208 T CB 1.178 69.988 68.868 -0.098 0.000 1.457 208 T HN 1.097 nan 8.240 nan 0.000 0.497 209 G N 0.763 109.541 108.800 -0.036 0.000 4.084 209 G HA2 0.493 4.459 3.960 0.009 0.000 0.293 209 G HA3 0.493 4.459 3.960 0.009 0.000 0.293 209 G C 1.159 176.044 174.900 -0.025 0.000 1.303 209 G CA 0.446 45.532 45.100 -0.024 0.000 1.289 209 G HN 0.849 nan 8.290 nan 0.000 0.609 210 A N 0.778 123.576 122.820 -0.036 0.000 1.933 210 A HA 0.206 4.531 4.320 0.009 0.000 0.218 210 A C 2.667 180.233 177.584 -0.030 0.000 1.175 210 A CA 2.122 54.139 52.037 -0.034 0.000 0.628 210 A CB -0.407 18.565 19.000 -0.047 0.000 0.814 210 A HN 0.753 nan 8.150 nan 0.000 0.444 211 A N -0.005 122.798 122.820 -0.029 0.000 1.823 211 A HA -0.148 4.177 4.320 0.009 0.000 0.214 211 A C 2.071 179.639 177.584 -0.026 0.000 1.227 211 A CA 1.740 53.760 52.037 -0.028 0.000 0.616 211 A CB -0.722 18.265 19.000 -0.022 0.000 0.874 211 A HN 0.390 nan 8.150 nan 0.000 0.455 212 K N -0.550 119.840 120.400 -0.017 0.000 2.066 212 K HA -0.328 3.997 4.320 0.009 0.000 0.221 212 K C 2.298 178.891 176.600 -0.012 0.000 1.056 212 K CA 1.837 58.117 56.287 -0.011 0.000 0.950 212 K CB -0.863 31.636 32.500 -0.001 0.000 0.726 212 K HN 0.522 nan 8.250 nan 0.000 0.456 213 A N 1.161 123.976 122.820 -0.008 0.000 1.873 213 A HA -0.192 4.133 4.320 0.009 0.000 0.218 213 A C 2.547 180.117 177.584 -0.024 0.000 1.193 213 A CA 2.294 54.329 52.037 -0.005 0.000 0.629 213 A CB -0.948 18.053 19.000 0.001 0.000 0.826 213 A HN 0.131 nan 8.150 nan 0.000 0.447 214 V N -0.127 119.766 119.914 -0.034 0.000 2.214 214 V HA -0.250 3.875 4.120 0.009 0.000 0.247 214 V C 2.881 178.933 176.094 -0.070 0.000 1.051 214 V CA 2.318 64.585 62.300 -0.055 0.000 1.003 214 V CB -1.765 30.023 31.823 -0.057 0.000 0.635 214 V HN 0.677 nan 8.190 nan 0.000 0.447 215 G N 0.218 108.979 108.800 -0.064 0.000 2.732 215 G HA2 -0.382 3.583 3.960 0.009 0.000 0.222 215 G HA3 -0.382 3.583 3.960 0.009 0.000 0.222 215 G C 1.535 176.395 174.900 -0.066 0.000 1.203 215 G CA 1.527 46.587 45.100 -0.068 0.000 0.780 215 G HN 0.412 nan 8.290 nan 0.000 0.621 216 K N 0.180 120.551 120.400 -0.047 0.000 2.152 216 K HA 0.010 4.336 4.320 0.009 0.000 0.206 216 K C 2.604 179.148 176.600 -0.093 0.000 1.048 216 K CA 0.797 57.056 56.287 -0.046 0.000 0.933 216 K CB -0.957 31.538 32.500 -0.010 0.000 0.721 216 K HN 0.366 nan 8.250 nan 0.000 0.447 217 V N 0.036 119.890 119.914 -0.099 0.000 2.591 217 V HA 0.039 4.164 4.120 0.009 0.000 0.249 217 V C 1.201 177.205 176.094 -0.151 0.000 1.053 217 V CA 0.879 63.091 62.300 -0.146 0.000 1.068 217 V CB -0.063 31.696 31.823 -0.108 0.000 0.689 217 V HN 0.159 nan 8.190 nan 0.000 0.462 218 I N 1.141 121.637 120.570 -0.124 0.000 2.605 218 I HA 0.230 4.405 4.170 0.009 0.000 0.276 218 I C -1.939 174.100 176.117 -0.130 0.000 1.161 218 I CA -1.586 59.637 61.300 -0.128 0.000 1.064 218 I CB 2.656 40.575 38.000 -0.134 0.000 1.238 218 I HN 0.036 nan 8.210 nan 0.000 0.487 219 P HA -0.155 nan 4.420 nan 0.000 0.201 219 P C 0.879 178.110 177.300 -0.115 0.000 0.995 219 P CA 1.390 64.439 63.100 -0.085 0.000 0.866 219 P CB 0.165 31.833 31.700 -0.054 0.000 0.652 220 E N -0.496 119.653 120.200 -0.085 0.000 2.999 220 E HA -0.285 4.071 4.350 0.009 0.000 0.206 220 E C 1.148 177.663 176.600 -0.141 0.000 0.958 220 E CA 1.579 57.930 56.400 -0.082 0.000 1.768 220 E CB -2.109 27.550 29.700 -0.069 0.000 1.687 220 E HN 0.198 nan 8.360 nan 0.000 0.406 221 L N 1.173 122.240 121.223 -0.261 0.000 2.456 221 L HA 0.166 4.511 4.340 0.009 0.000 0.246 221 L C 0.461 177.257 176.870 -0.123 0.000 1.238 221 L CA 1.223 55.934 54.840 -0.216 0.000 0.826 221 L CB -0.010 41.889 42.059 -0.266 0.000 1.150 221 L HN 0.396 nan 8.230 nan 0.000 0.514 222 D N -1.272 119.079 120.400 -0.082 0.000 2.651 222 D HA 0.159 4.804 4.640 0.009 0.000 0.116 222 D C 0.107 176.386 176.300 -0.035 0.000 0.968 222 D CA 0.803 54.772 54.000 -0.053 0.000 0.894 222 D CB -1.176 39.594 40.800 -0.051 0.000 0.728 222 D HN 0.922 nan 8.370 nan 0.000 0.427 223 G N 1.815 110.597 108.800 -0.031 0.000 2.699 223 G HA2 -0.260 3.705 3.960 0.009 0.000 0.198 223 G HA3 -0.260 3.705 3.960 0.009 0.000 0.198 223 G C 0.816 175.708 174.900 -0.013 0.000 1.033 223 G CA 0.139 45.228 45.100 -0.017 0.000 0.728 223 G HN 0.354 nan 8.290 nan 0.000 0.484 224 K N 0.867 121.256 120.400 -0.019 0.000 2.591 224 K HA 0.526 4.852 4.320 0.009 0.000 0.197 224 K C 0.208 176.802 176.600 -0.011 0.000 1.026 224 K CA 0.346 56.629 56.287 -0.007 0.000 1.127 224 K CB -0.341 32.158 32.500 -0.002 0.000 0.871 224 K HN 0.459 nan 8.250 nan 0.000 0.507 225 L N -2.333 118.879 121.223 -0.019 0.000 2.540 225 L HA 0.493 4.838 4.340 0.009 0.000 0.256 225 L C -0.582 176.276 176.870 -0.020 0.000 1.001 225 L CA -1.135 53.692 54.840 -0.021 0.000 0.843 225 L CB 2.322 44.360 42.059 -0.035 0.000 1.436 225 L HN -0.222 nan 8.230 nan 0.000 0.410 226 T N -0.381 114.160 114.554 -0.022 0.000 2.831 226 T HA 0.701 5.056 4.350 0.009 0.000 0.333 226 T C -1.256 173.425 174.700 -0.032 0.000 1.684 226 T CA 0.143 62.229 62.100 -0.023 0.000 1.049 226 T CB 1.980 70.840 68.868 -0.013 0.000 1.518 226 T HN 1.070 nan 8.240 nan 0.000 0.491 227 G N 2.078 110.852 108.800 -0.042 0.000 2.687 227 G HA2 0.757 4.723 3.960 0.009 0.000 0.291 227 G HA3 0.757 4.723 3.960 0.009 0.000 0.291 227 G C -1.225 173.624 174.900 -0.086 0.000 1.420 227 G CA -0.425 44.636 45.100 -0.065 0.000 0.796 227 G HN 0.951 nan 8.290 nan 0.000 0.485 228 M N -0.422 119.096 119.600 -0.137 0.000 2.755 228 M HA 0.876 5.361 4.480 0.009 0.000 0.273 228 M C -1.874 174.196 176.300 -0.384 0.000 1.278 228 M CA -0.875 54.319 55.300 -0.178 0.000 0.819 228 M CB 1.421 33.965 32.600 -0.093 0.000 1.694 228 M HN 1.769 nan 8.290 nan 0.000 0.460 229 A N 1.492 124.059 122.820 -0.422 0.000 2.606 229 A HA 0.825 5.151 4.320 0.009 0.000 0.293 229 A C -2.183 175.082 177.584 -0.533 0.000 1.082 229 A CA -0.551 51.056 52.037 -0.717 0.000 0.685 229 A CB 1.354 20.111 19.000 -0.405 0.000 1.284 229 A HN 0.722 nan 8.150 nan 0.000 0.408 230 F N 0.349 120.268 119.950 -0.051 0.000 2.382 230 F HA 0.679 5.208 4.527 0.004 0.000 0.361 230 F C 0.356 176.149 175.800 -0.011 0.000 1.109 230 F CA -0.899 57.081 58.000 -0.033 0.000 1.031 230 F CB 1.245 40.221 39.000 -0.041 0.000 1.234 230 F HN 0.437 nan 8.300 nan 0.000 0.445 231 R N 2.093 122.673 120.500 0.132 0.000 2.298 231 R HA 0.642 4.987 4.340 0.009 0.000 0.310 231 R C -0.271 176.072 176.300 0.071 0.000 1.068 231 R CA -0.470 55.682 56.100 0.087 0.000 0.957 231 R CB 1.090 31.418 30.300 0.047 0.000 1.003 231 R HN 0.640 nan 8.270 nan 0.000 0.454 232 V N 1.167 121.115 119.914 0.056 0.000 3.166 232 V HA 0.605 4.730 4.120 0.009 0.000 0.317 232 V C -1.884 174.220 176.094 0.018 0.000 1.136 232 V CA -1.995 60.328 62.300 0.038 0.000 1.035 232 V CB 2.029 33.880 31.823 0.045 0.000 1.110 232 V HN 0.627 nan 8.190 nan 0.000 0.450 233 P HA -0.083 nan 4.420 nan 0.000 0.223 233 P C 0.792 178.093 177.300 0.001 0.000 1.144 233 P CA 0.879 63.983 63.100 0.007 0.000 0.783 233 P CB -0.469 31.237 31.700 0.010 0.000 0.771 234 T N 3.735 118.294 114.554 0.009 0.000 2.500 234 T HA -0.024 4.331 4.350 0.009 0.000 0.241 234 T C -1.318 173.369 174.700 -0.022 0.000 1.075 234 T CA -0.288 61.816 62.100 0.008 0.000 1.323 234 T CB -0.057 68.829 68.868 0.030 0.000 1.061 234 T HN 0.259 nan 8.240 nan 0.000 0.498 235 P HA -0.087 nan 4.420 nan 0.000 0.199 235 P C 0.398 177.662 177.300 -0.060 0.000 1.118 235 P CA 0.903 63.981 63.100 -0.036 0.000 0.913 235 P CB 0.171 31.859 31.700 -0.021 0.000 0.738 236 D N -0.483 119.888 120.400 -0.048 0.000 2.225 236 D HA 0.347 4.993 4.640 0.009 0.000 0.248 236 D C -0.695 175.599 176.300 -0.009 0.000 1.096 236 D CA -0.318 53.650 54.000 -0.054 0.000 0.863 236 D CB 0.186 40.930 40.800 -0.093 0.000 1.156 236 D HN -0.021 nan 8.370 nan 0.000 0.450 237 V N 2.284 122.205 119.914 0.012 0.000 3.224 237 V HA -0.019 4.107 4.120 0.009 0.000 0.465 237 V C -0.744 175.450 176.094 0.168 0.000 0.682 237 V CA -0.256 62.109 62.300 0.109 0.000 2.005 237 V CB -1.085 30.809 31.823 0.117 0.000 2.469 237 V HN 0.771 nan 8.190 nan 0.000 0.497 238 S N 2.310 118.202 115.700 0.321 0.000 2.550 238 S HA 0.825 5.300 4.470 0.009 0.000 0.270 238 S C -0.716 174.173 174.600 0.482 0.000 1.145 238 S CA -0.359 58.071 58.200 0.384 0.000 0.852 238 S CB 2.362 65.899 63.200 0.562 0.000 1.119 238 S HN 1.728 nan 8.310 nan 0.000 0.465 239 V N 1.954 121.939 119.914 0.117 0.000 2.581 239 V HA 0.860 4.985 4.120 0.009 0.000 0.303 239 V C -0.472 175.471 176.094 -0.253 0.000 1.041 239 V CA -0.595 61.521 62.300 -0.307 0.000 0.907 239 V CB 1.680 32.495 31.823 -1.681 0.000 0.994 239 V HN 0.902 nan 8.190 nan 0.000 0.442 240 V N 5.602 125.418 119.914 -0.164 0.000 2.630 240 V HA 0.669 4.794 4.120 0.009 0.000 0.305 240 V C -0.787 175.197 176.094 -0.184 0.000 1.046 240 V CA -0.368 61.871 62.300 -0.102 0.000 0.934 240 V CB 1.898 33.777 31.823 0.093 0.000 1.003 240 V HN 1.019 nan 8.190 nan 0.000 0.451 241 D N 4.385 124.704 120.400 -0.134 0.000 2.256 241 D HA 0.471 5.116 4.640 0.009 0.000 0.246 241 D C -1.253 175.001 176.300 -0.076 0.000 1.042 241 D CA -0.264 53.674 54.000 -0.105 0.000 0.841 241 D CB 1.994 42.756 40.800 -0.063 0.000 1.223 241 D HN 0.733 nan 8.370 nan 0.000 0.470 242 L N 2.280 123.461 121.223 -0.071 0.000 2.401 242 L HA 0.554 4.900 4.340 0.009 0.000 0.266 242 L C -0.976 175.837 176.870 -0.095 0.000 0.991 242 L CA -0.260 54.537 54.840 -0.070 0.000 0.818 242 L CB 2.178 44.200 42.059 -0.061 0.000 1.321 242 L HN 0.296 nan 8.230 nan 0.000 0.413 243 T N 3.545 118.038 114.554 -0.101 0.000 2.856 243 T HA 0.771 5.126 4.350 0.009 0.000 0.283 243 T C -0.689 173.905 174.700 -0.176 0.000 1.008 243 T CA -0.547 61.453 62.100 -0.167 0.000 0.997 243 T CB 1.800 70.602 68.868 -0.109 0.000 0.992 243 T HN 0.638 nan 8.240 nan 0.000 0.454 244 V N -0.068 119.667 119.914 -0.298 0.000 3.242 244 V HA 0.848 4.973 4.120 0.009 0.000 0.298 244 V C -1.160 174.785 176.094 -0.248 0.000 1.352 244 V CA -1.517 60.662 62.300 -0.202 0.000 1.052 244 V CB 2.127 33.866 31.823 -0.138 0.000 1.101 244 V HN 1.034 nan 8.190 nan 0.000 0.446 245 R N 1.644 122.121 120.500 -0.039 0.000 2.803 245 R HA 0.954 5.299 4.340 0.009 0.000 0.276 245 R C -1.846 174.496 176.300 0.070 0.000 0.978 245 R CA -0.747 55.406 56.100 0.089 0.000 0.939 245 R CB 2.053 32.488 30.300 0.224 0.000 1.179 245 R HN 1.045 nan 8.270 nan 0.000 0.472 246 L N 1.628 122.909 121.223 0.097 0.000 2.470 246 L HA 0.599 4.944 4.340 0.009 0.000 0.268 246 L C 0.852 177.789 176.870 0.112 0.000 0.964 246 L CA -0.707 54.197 54.840 0.106 0.000 0.839 246 L CB 1.931 44.069 42.059 0.131 0.000 1.276 246 L HN 0.762 nan 8.230 nan 0.000 0.403 247 G N 1.588 110.445 108.800 0.094 0.000 2.599 247 G HA2 -0.230 3.735 3.960 0.009 0.000 0.219 247 G HA3 -0.230 3.735 3.960 0.009 0.000 0.219 247 G C 1.115 176.054 174.900 0.064 0.000 1.193 247 G CA 0.756 45.897 45.100 0.069 0.000 0.778 247 G HN 0.674 nan 8.290 nan 0.000 0.589 248 K N 0.892 121.334 120.400 0.069 0.000 2.589 248 K HA 0.094 4.419 4.320 0.009 0.000 0.192 248 K C 0.270 176.910 176.600 0.068 0.000 1.029 248 K CA 0.316 56.628 56.287 0.041 0.000 1.031 248 K CB 0.008 32.491 32.500 -0.030 0.000 0.821 248 K HN 0.502 nan 8.250 nan 0.000 0.502 249 E N -0.577 119.689 120.200 0.110 0.000 7.683 249 E HA -0.181 4.174 4.350 0.009 0.000 0.459 249 E C -0.795 175.907 176.600 0.171 0.000 0.466 249 E CA 0.404 56.873 56.400 0.115 0.000 0.834 249 E CB -0.470 29.275 29.700 0.075 0.000 0.971 249 E HN 0.487 nan 8.360 nan 0.000 0.262 250 C N 2.218 121.619 119.300 0.167 0.000 2.486 250 C HA 0.979 5.444 4.460 0.009 0.000 0.348 250 C C -0.140 174.950 174.990 0.166 0.000 1.203 250 C CA 0.226 59.364 59.018 0.201 0.000 1.911 250 C CB 1.575 29.406 27.740 0.152 0.000 2.340 250 C HN 1.026 nan 8.230 nan 0.000 0.511 251 S N 0.302 116.114 115.700 0.187 0.000 2.603 251 S HA 0.353 4.829 4.470 0.009 0.000 0.274 251 S C -0.422 174.289 174.600 0.185 0.000 1.168 251 S CA -0.406 57.891 58.200 0.161 0.000 0.963 251 S CB 0.869 64.144 63.200 0.125 0.000 1.078 251 S HN 1.349 nan 8.310 nan 0.000 0.477 252 Y N 3.394 123.740 120.300 0.078 0.000 2.224 252 Y HA -0.086 4.469 4.550 0.009 0.000 0.289 252 Y C 1.178 177.138 175.900 0.100 0.000 1.146 252 Y CA 2.262 60.403 58.100 0.068 0.000 1.182 252 Y CB -0.651 37.839 38.460 0.051 0.000 0.983 252 Y HN 0.762 nan 8.280 nan 0.000 0.524 253 D N -0.197 120.143 120.400 -0.100 0.000 2.097 253 D HA -0.194 4.451 4.640 0.009 0.000 0.195 253 D C 1.788 178.062 176.300 -0.044 0.000 0.989 253 D CA 1.576 55.488 54.000 -0.147 0.000 0.827 253 D CB -0.538 40.252 40.800 -0.015 0.000 0.966 253 D HN 0.306 nan 8.370 nan 0.000 0.456 254 D N 0.149 120.581 120.400 0.053 0.000 2.106 254 D HA -0.130 4.515 4.640 0.009 0.000 0.191 254 D C 2.111 178.534 176.300 0.206 0.000 0.997 254 D CA 0.600 54.681 54.000 0.133 0.000 0.834 254 D CB -0.294 40.624 40.800 0.197 0.000 0.956 254 D HN 0.179 nan 8.370 nan 0.000 0.448 255 I N 1.474 122.154 120.570 0.184 0.000 2.039 255 I HA -0.330 3.845 4.170 0.009 0.000 0.233 255 I C 2.549 178.720 176.117 0.089 0.000 1.040 255 I CA 1.795 63.158 61.300 0.105 0.000 1.308 255 I CB -0.285 37.690 38.000 -0.043 0.000 1.035 255 I HN 0.091 nan 8.210 nan 0.000 0.392 256 K N 1.270 121.705 120.400 0.058 0.000 2.228 256 K HA -0.233 4.092 4.320 0.009 0.000 0.205 256 K C 1.884 178.783 176.600 0.499 0.000 1.045 256 K CA 1.739 58.135 56.287 0.183 0.000 0.931 256 K CB -0.572 31.937 32.500 0.015 0.000 0.727 256 K HN 0.394 nan 8.250 nan 0.000 0.458 257 A N 1.809 124.789 122.820 0.266 0.000 1.874 257 A HA 0.152 4.477 4.320 0.009 0.000 0.214 257 A C 2.557 180.228 177.584 0.145 0.000 1.189 257 A CA 1.278 53.428 52.037 0.187 0.000 0.615 257 A CB -0.773 18.281 19.000 0.091 0.000 0.830 257 A HN 0.447 nan 8.150 nan 0.000 0.443 258 A N 0.067 122.987 122.820 0.168 0.000 1.870 258 A HA -0.293 4.032 4.320 0.009 0.000 0.219 258 A C 2.271 179.924 177.584 0.115 0.000 1.224 258 A CA 2.407 54.545 52.037 0.167 0.000 0.650 258 A CB -0.796 18.418 19.000 0.357 0.000 0.836 258 A HN 0.488 nan 8.150 nan 0.000 0.454 259 M N -0.292 119.365 119.600 0.094 0.000 2.089 259 M HA -0.249 4.236 4.480 0.009 0.000 0.257 259 M C 2.323 178.696 176.300 0.122 0.000 1.071 259 M CA 2.442 57.764 55.300 0.036 0.000 1.096 259 M CB -0.889 31.595 32.600 -0.194 0.000 1.330 259 M HN 0.733 nan 8.290 nan 0.000 0.403 260 K N 0.503 121.024 120.400 0.202 0.000 2.001 260 K HA -0.192 4.133 4.320 0.009 0.000 0.214 260 K C 1.782 178.341 176.600 -0.069 0.000 1.050 260 K CA 2.609 58.851 56.287 -0.076 0.000 0.934 260 K CB -0.593 31.601 32.500 -0.511 0.000 0.718 260 K HN 0.420 nan 8.250 nan 0.000 0.443 261 T N 0.030 114.559 114.554 -0.041 0.000 2.595 261 T HA -0.124 4.232 4.350 0.009 0.000 0.264 261 T C 2.263 176.963 174.700 -0.001 0.000 1.058 261 T CA 1.422 63.505 62.100 -0.028 0.000 1.166 261 T CB -0.958 67.901 68.868 -0.015 0.000 0.863 261 T HN 0.419 nan 8.240 nan 0.000 0.415 262 A N 1.740 124.572 122.820 0.021 0.000 1.884 262 A HA -0.165 4.160 4.320 0.009 0.000 0.219 262 A C 2.691 180.302 177.584 0.045 0.000 1.197 262 A CA 2.966 55.023 52.037 0.034 0.000 0.637 262 A CB -1.592 17.434 19.000 0.044 0.000 0.827 262 A HN 0.574 nan 8.150 nan 0.000 0.450 263 S N 0.086 115.817 115.700 0.052 0.000 2.390 263 S HA -0.364 4.111 4.470 0.009 0.000 0.234 263 S C 2.086 176.717 174.600 0.052 0.000 1.063 263 S CA 2.434 60.678 58.200 0.072 0.000 1.108 263 S CB -0.647 62.612 63.200 0.099 0.000 0.975 263 S HN 0.798 nan 8.310 nan 0.000 0.442 264 E N 0.986 121.196 120.200 0.018 0.000 2.048 264 E HA -0.090 4.265 4.350 0.009 0.000 0.202 264 E C 1.779 178.389 176.600 0.017 0.000 1.021 264 E CA 1.340 57.741 56.400 0.003 0.000 0.825 264 E CB -1.595 28.095 29.700 -0.017 0.000 0.756 264 E HN 0.582 nan 8.360 nan 0.000 0.454 265 G N 2.147 110.963 108.800 0.025 0.000 1.880 265 G HA2 -0.236 3.730 3.960 0.009 0.000 1.006 265 G HA3 -0.236 3.730 3.960 0.009 0.000 1.006 265 G C -0.974 173.959 174.900 0.054 0.000 1.140 265 G CA 1.136 46.258 45.100 0.038 0.000 1.368 265 G HN 0.404 nan 8.290 nan 0.000 0.722 266 P HA -0.113 nan 4.420 nan 0.000 0.208 266 P C 2.211 179.618 177.300 0.178 0.000 1.195 266 P CA 1.648 64.817 63.100 0.116 0.000 0.927 266 P CB -0.240 31.538 31.700 0.130 0.000 0.778 267 L N -0.746 120.678 121.223 0.334 0.000 2.318 267 L HA -0.328 4.017 4.340 0.009 0.000 0.227 267 L C 2.405 179.243 176.870 -0.053 0.000 1.110 267 L CA 2.349 57.585 54.840 0.660 0.000 0.840 267 L CB -2.297 40.072 42.059 0.517 0.000 0.913 267 L HN 0.221 nan 8.230 nan 0.000 0.451 268 Q N -1.242 118.500 119.800 -0.097 0.000 2.644 268 Q HA -0.354 3.991 4.340 0.009 0.000 0.237 268 Q C 1.916 177.686 176.000 -0.383 0.000 1.472 268 Q CA 2.639 58.300 55.803 -0.236 0.000 1.018 268 Q CB -1.994 26.611 28.738 -0.222 0.000 0.905 268 Q HN 0.615 nan 8.270 nan 0.000 0.573 269 G N 0.294 108.620 108.800 -0.789 0.000 2.535 269 G HA2 0.113 4.078 3.960 0.009 0.000 0.218 269 G HA3 0.113 4.078 3.960 0.009 0.000 0.218 269 G C 0.140 174.794 174.900 -0.410 0.000 1.122 269 G CA 0.792 45.547 45.100 -0.576 0.000 0.769 269 G HN 0.289 nan 8.290 nan 0.000 0.549 270 F N -1.900 118.078 119.950 0.047 0.000 2.556 270 F HA 0.779 5.310 4.527 0.008 0.000 0.314 270 F C 0.005 175.838 175.800 0.055 0.000 1.106 270 F CA -1.520 56.511 58.000 0.051 0.000 0.911 270 F CB 1.364 40.385 39.000 0.035 0.000 1.190 270 F HN -0.140 nan 8.300 nan 0.000 0.448 271 L N 0.666 122.038 121.223 0.248 0.000 7.861 271 L HA 0.177 4.522 4.340 0.009 0.000 0.053 271 L C 0.971 177.969 176.870 0.214 0.000 2.207 271 L CA 0.903 55.859 54.840 0.193 0.000 1.014 271 L CB -1.282 40.877 42.059 0.168 0.000 3.221 271 L HN 1.271 nan 8.230 nan 0.000 1.306 272 G N -0.749 108.174 108.800 0.205 0.000 2.938 272 G HA2 -0.181 3.784 3.960 0.009 0.000 0.234 272 G HA3 -0.181 3.784 3.960 0.009 0.000 0.234 272 G C -0.082 175.045 174.900 0.378 0.000 1.707 272 G CA 0.454 45.703 45.100 0.249 0.000 1.299 272 G HN 1.887 nan 8.290 nan 0.000 0.515 273 Y N 1.000 121.497 120.300 0.327 0.000 2.837 273 Y HA 0.023 4.579 4.550 0.009 0.000 0.059 273 Y C 0.182 176.193 175.900 0.186 0.000 2.038 273 Y CA 1.446 59.771 58.100 0.374 0.000 1.146 273 Y CB -0.882 37.747 38.460 0.282 0.000 1.814 273 Y HN 1.540 nan 8.280 nan 0.000 0.301 274 T N 3.891 118.672 114.554 0.378 0.000 2.859 274 T HA 0.444 4.799 4.350 0.009 0.000 0.281 274 T C 0.506 175.348 174.700 0.238 0.000 1.005 274 T CA 0.086 62.336 62.100 0.249 0.000 1.025 274 T CB 1.780 70.694 68.868 0.076 0.000 0.977 274 T HN 0.709 nan 8.240 nan 0.000 0.458 275 E N 1.928 122.291 120.200 0.271 0.000 2.244 275 E HA 0.021 4.376 4.350 0.009 0.000 0.196 275 E C 0.998 177.670 176.600 0.120 0.000 0.939 275 E CA 0.227 56.773 56.400 0.243 0.000 0.884 275 E CB 0.102 29.990 29.700 0.313 0.000 0.850 275 E HN 0.751 nan 8.360 nan 0.000 0.481 276 D N 1.493 121.954 120.400 0.102 0.000 2.164 276 D HA -0.264 4.382 4.640 0.009 0.000 0.595 276 D C 0.612 176.937 176.300 0.043 0.000 0.823 276 D CA 2.325 56.355 54.000 0.050 0.000 1.672 276 D CB -0.219 40.591 40.800 0.018 0.000 0.508 276 D HN 0.151 nan 8.370 nan 0.000 0.376 277 D N -2.965 117.457 120.400 0.037 0.000 4.435 277 D HA 0.006 4.651 4.640 0.009 0.000 0.097 277 D C -1.150 175.178 176.300 0.047 0.000 0.406 277 D CA 0.781 54.805 54.000 0.040 0.000 0.593 277 D CB -0.914 39.908 40.800 0.036 0.000 1.636 277 D HN 0.400 nan 8.370 nan 0.000 0.097 278 V N -1.776 118.176 119.914 0.063 0.000 3.108 278 V HA -0.147 3.979 4.120 0.009 0.000 0.431 278 V C 0.596 176.738 176.094 0.080 0.000 0.680 278 V CA 0.115 62.469 62.300 0.090 0.000 1.948 278 V CB -2.333 29.533 31.823 0.071 0.000 2.432 278 V HN 0.349 nan 8.190 nan 0.000 0.487 279 V N 0.012 119.979 119.914 0.088 0.000 3.121 279 V HA 0.564 4.689 4.120 0.009 0.000 0.344 279 V C 1.553 177.688 176.094 0.068 0.000 1.390 279 V CA 0.621 62.967 62.300 0.077 0.000 1.177 279 V CB -0.190 31.704 31.823 0.119 0.000 1.163 279 V HN 1.713 nan 8.190 nan 0.000 0.484 280 S N 1.512 117.272 115.700 0.100 0.000 4.150 280 S HA -0.338 4.137 4.470 0.009 0.000 0.551 280 S C 1.242 175.868 174.600 0.044 0.000 1.874 280 S CA 2.096 60.383 58.200 0.145 0.000 4.241 280 S CB -1.419 61.843 63.200 0.103 0.000 0.292 280 S HN 0.780 nan 8.310 nan 0.000 0.469 281 S N 1.042 116.749 115.700 0.011 0.000 2.960 281 S HA 0.191 4.666 4.470 0.009 0.000 0.256 281 S C 0.427 175.055 174.600 0.046 0.000 1.017 281 S CA 0.209 58.352 58.200 -0.096 0.000 1.144 281 S CB 0.217 63.494 63.200 0.127 0.000 1.109 281 S HN 0.565 nan 8.310 nan 0.000 0.638 282 D N 2.691 123.198 120.400 0.178 0.000 2.591 282 D HA -0.238 4.407 4.640 0.009 0.000 0.233 282 D C 1.290 177.787 176.300 0.328 0.000 1.211 282 D CA 1.599 55.725 54.000 0.210 0.000 1.027 282 D CB -0.808 40.070 40.800 0.129 0.000 1.522 282 D HN 0.398 nan 8.370 nan 0.000 0.548 283 F N 0.108 119.993 119.950 -0.108 0.000 3.150 283 F HA -0.376 4.156 4.527 0.009 0.000 0.263 283 F C 1.376 177.165 175.800 -0.019 0.000 1.453 283 F CA 1.182 59.143 58.000 -0.065 0.000 1.728 283 F CB -1.177 37.776 39.000 -0.079 0.000 0.581 283 F HN 0.163 nan 8.300 nan 0.000 0.423 284 I N 1.807 122.538 120.570 0.268 0.000 7.450 284 I HA -0.141 4.034 4.170 0.009 0.000 0.126 284 I C 0.476 176.646 176.117 0.090 0.000 1.700 284 I CA 1.073 62.459 61.300 0.144 0.000 2.278 284 I CB -1.397 36.648 38.000 0.075 0.000 3.393 284 I HN 1.132 nan 8.210 nan 0.000 0.236 285 G N 3.705 112.554 108.800 0.082 0.000 2.473 285 G HA2 -0.244 3.721 3.960 0.009 0.000 0.289 285 G HA3 -0.244 3.721 3.960 0.009 0.000 0.289 285 G C 0.379 175.251 174.900 -0.048 0.000 1.084 285 G CA 0.216 45.214 45.100 -0.170 0.000 1.215 285 G HN 0.804 nan 8.290 nan 0.000 0.527 286 D N 0.189 120.617 120.400 0.046 0.000 2.805 286 D HA 0.062 4.707 4.640 0.009 0.000 0.271 286 D C 0.918 177.233 176.300 0.024 0.000 1.166 286 D CA 0.821 54.809 54.000 -0.020 0.000 1.004 286 D CB 0.439 41.190 40.800 -0.082 0.000 1.136 286 D HN 0.537 nan 8.370 nan 0.000 0.444 287 N N -0.475 118.293 118.700 0.114 0.000 5.634 287 N HA -0.039 4.706 4.740 0.009 0.000 0.308 287 N C -1.452 174.127 175.510 0.116 0.000 0.724 287 N CA 0.012 53.152 53.050 0.151 0.000 0.889 287 N CB -0.297 38.241 38.487 0.084 0.000 1.916 287 N HN 0.012 nan 8.380 nan 0.000 0.751 288 R N -0.069 120.533 120.500 0.170 0.000 2.668 288 R HA 0.589 4.935 4.340 0.009 0.000 0.272 288 R C -0.044 176.369 176.300 0.188 0.000 1.019 288 R CA -0.528 55.661 56.100 0.148 0.000 0.894 288 R CB 1.709 32.102 30.300 0.155 0.000 1.228 288 R HN 0.131 nan 8.270 nan 0.000 0.460 289 S N -0.114 115.680 115.700 0.157 0.000 2.702 289 S HA 0.188 4.663 4.470 0.009 0.000 0.166 289 S C 0.024 174.742 174.600 0.197 0.000 1.143 289 S CA -0.055 58.257 58.200 0.188 0.000 1.904 289 S CB 0.134 63.457 63.200 0.206 0.000 0.492 289 S HN 0.467 nan 8.310 nan 0.000 0.431 290 S N 0.808 116.624 115.700 0.194 0.000 2.528 290 S HA 0.456 4.932 4.470 0.009 0.000 0.277 290 S C -0.536 174.180 174.600 0.193 0.000 1.297 290 S CA -0.457 57.820 58.200 0.128 0.000 1.052 290 S CB -0.312 62.945 63.200 0.095 0.000 0.917 290 S HN 0.463 nan 8.310 nan 0.000 0.492 291 I N 6.660 127.369 120.570 0.233 0.000 2.529 291 I HA 0.578 4.753 4.170 0.009 0.000 0.284 291 I C -1.041 175.346 176.117 0.450 0.000 1.088 291 I CA -0.806 60.687 61.300 0.323 0.000 1.062 291 I CB 0.907 39.114 38.000 0.346 0.000 1.218 291 I HN 0.727 nan 8.210 nan 0.000 0.442 292 F N 7.519 127.605 119.950 0.228 0.000 2.585 292 F HA 0.780 5.313 4.527 0.010 0.000 0.350 292 F C -1.290 174.602 175.800 0.154 0.000 1.074 292 F CA -0.553 57.593 58.000 0.243 0.000 1.032 292 F CB 1.488 40.564 39.000 0.127 0.000 1.330 292 F HN 0.611 nan 8.300 nan 0.000 0.495 293 D N 1.641 121.245 120.400 -1.327 0.000 2.570 293 D HA 0.541 5.186 4.640 0.009 0.000 0.244 293 D C -1.624 173.601 176.300 -1.792 0.000 1.178 293 D CA -0.693 52.544 54.000 -1.272 0.000 0.881 293 D CB 1.658 42.246 40.800 -0.353 0.000 1.453 293 D HN 0.846 nan 8.370 nan 0.000 0.447 294 A N 0.066 122.410 122.820 -0.795 0.000 2.269 294 A HA 0.652 4.977 4.320 0.009 0.000 0.327 294 A C 0.822 178.398 177.584 -0.013 0.000 1.112 294 A CA -0.192 51.676 52.037 -0.281 0.000 0.865 294 A CB 0.781 19.664 19.000 -0.195 0.000 1.227 294 A HN 0.776 nan 8.150 nan 0.000 0.498 295 K N -1.250 119.350 120.400 0.333 0.000 10.760 295 K HA -0.368 3.957 4.320 0.009 0.000 0.502 295 K C 1.584 178.169 176.600 -0.024 0.000 0.464 295 K CA 2.091 58.471 56.287 0.155 0.000 1.813 295 K CB -2.302 30.274 32.500 0.128 0.000 0.791 295 K HN 2.271 nan 8.250 nan 0.000 1.215 296 A N 0.222 123.032 122.820 -0.017 0.000 5.197 296 A HA -0.299 4.026 4.320 0.009 0.000 0.365 296 A C 1.174 178.732 177.584 -0.043 0.000 1.556 296 A CA 3.552 55.581 52.037 -0.014 0.000 0.700 296 A CB -1.766 17.212 19.000 -0.038 0.000 1.540 296 A HN 1.390 nan 8.150 nan 0.000 0.422 297 G N -0.880 107.876 108.800 -0.074 0.000 5.001 297 G HA2 0.591 4.556 3.960 0.009 0.000 0.304 297 G HA3 0.591 4.556 3.960 0.009 0.000 0.304 297 G C -0.172 174.647 174.900 -0.134 0.000 1.400 297 G CA 0.419 45.466 45.100 -0.089 0.000 1.029 297 G HN 1.444 nan 8.290 nan 0.000 0.584 298 I N -1.942 118.503 120.570 -0.208 0.000 2.472 298 I HA 0.729 4.905 4.170 0.009 0.000 0.290 298 I C -0.629 175.239 176.117 -0.415 0.000 1.016 298 I CA -1.096 60.008 61.300 -0.328 0.000 1.348 298 I CB 1.463 39.141 38.000 -0.536 0.000 1.417 298 I HN -0.062 nan 8.210 nan 0.000 0.521 299 Q N 6.229 125.846 119.800 -0.304 0.000 2.284 299 Q HA 0.631 4.976 4.340 0.009 0.000 0.269 299 Q C -1.307 174.628 176.000 -0.109 0.000 1.026 299 Q CA -0.479 55.198 55.803 -0.210 0.000 0.831 299 Q CB 2.413 31.085 28.738 -0.109 0.000 1.322 299 Q HN 0.907 nan 8.270 nan 0.000 0.419 300 L N -1.322 119.864 121.223 -0.062 0.000 2.385 300 L HA 0.981 5.327 4.340 0.009 0.000 0.273 300 L C -0.371 176.543 176.870 0.073 0.000 0.990 300 L CA -0.593 54.266 54.840 0.032 0.000 0.821 300 L CB 2.380 44.497 42.059 0.097 0.000 1.279 300 L HN 0.356 nan 8.230 nan 0.000 0.412 301 S N 1.511 117.269 115.700 0.097 0.000 2.689 301 S HA 0.313 4.788 4.470 0.009 0.000 0.274 301 S C 0.054 174.728 174.600 0.124 0.000 1.176 301 S CA -0.521 57.745 58.200 0.110 0.000 1.014 301 S CB 1.733 65.005 63.200 0.120 0.000 1.071 301 S HN 0.923 nan 8.310 nan 0.000 0.478 302 K N 2.186 122.649 120.400 0.105 0.000 3.999 302 K HA -0.339 3.986 4.320 0.009 0.000 0.269 302 K C 1.469 178.142 176.600 0.120 0.000 0.686 302 K CA 3.029 59.377 56.287 0.103 0.000 1.053 302 K CB -1.572 30.980 32.500 0.086 0.000 0.744 302 K HN 0.594 nan 8.250 nan 0.000 0.793 303 T N -1.400 113.235 114.554 0.134 0.000 3.065 303 T HA 0.196 4.552 4.350 0.009 0.000 0.252 303 T C -0.074 174.754 174.700 0.214 0.000 1.099 303 T CA 0.231 62.422 62.100 0.151 0.000 1.063 303 T CB -0.178 68.769 68.868 0.133 0.000 0.948 303 T HN 0.244 nan 8.240 nan 0.000 0.506 304 F N 1.205 121.172 119.950 0.030 0.000 2.508 304 F HA 0.708 5.240 4.527 0.008 0.000 0.325 304 F C -0.489 175.319 175.800 0.013 0.000 1.090 304 F CA -0.930 57.081 58.000 0.017 0.000 0.945 304 F CB 1.942 40.949 39.000 0.012 0.000 1.156 304 F HN -0.096 nan 8.300 nan 0.000 0.463 305 V N 4.692 124.342 119.914 -0.440 0.000 3.253 305 V HA 0.562 4.687 4.120 0.009 0.000 0.300 305 V C -1.969 173.892 176.094 -0.387 0.000 1.398 305 V CA -0.792 61.342 62.300 -0.278 0.000 1.067 305 V CB 2.438 34.174 31.823 -0.145 0.000 1.102 305 V HN 0.833 nan 8.190 nan 0.000 0.455 306 K N 1.562 121.838 120.400 -0.206 0.000 2.468 306 K HA 0.822 5.147 4.320 0.009 0.000 0.252 306 K C -1.666 174.879 176.600 -0.092 0.000 0.932 306 K CA -0.314 55.871 56.287 -0.171 0.000 0.794 306 K CB 2.174 34.598 32.500 -0.126 0.000 1.241 306 K HN 1.231 nan 8.250 nan 0.000 0.428 307 V N 0.879 120.752 119.914 -0.068 0.000 3.130 307 V HA 0.883 5.008 4.120 0.009 0.000 0.310 307 V C -1.576 174.515 176.094 -0.004 0.000 1.158 307 V CA -0.522 61.789 62.300 0.019 0.000 1.029 307 V CB 1.776 33.629 31.823 0.050 0.000 1.057 307 V HN 0.674 nan 8.190 nan 0.000 0.436 308 V N 1.378 121.310 119.914 0.029 0.000 2.969 308 V HA 0.930 5.055 4.120 0.009 0.000 0.304 308 V C -0.505 175.588 176.094 -0.001 0.000 1.192 308 V CA 0.693 62.949 62.300 -0.073 0.000 0.962 308 V CB 1.711 33.430 31.823 -0.173 0.000 1.045 308 V HN 1.394 nan 8.190 nan 0.000 0.428 309 S N 3.182 118.858 115.700 -0.040 0.000 3.848 309 S HA 0.881 5.357 4.470 0.009 0.000 0.266 309 S C -1.211 173.331 174.600 -0.096 0.000 1.050 309 S CA -0.267 58.034 58.200 0.168 0.000 1.322 309 S CB 1.261 64.599 63.200 0.230 0.000 1.264 309 S HN 0.951 nan 8.310 nan 0.000 0.751 310 W N -2.142 119.107 121.300 -0.086 0.000 3.192 310 W HA 0.565 5.225 4.660 0.001 0.000 0.418 310 W C -0.443 175.828 176.519 -0.413 0.000 1.041 310 W CA -0.396 56.866 57.345 -0.139 0.000 1.305 310 W CB 0.034 29.400 29.460 -0.156 0.000 1.437 310 W HN 0.650 nan 8.180 nan 0.000 0.638 311 Y N -0.518 120.003 120.300 0.368 0.000 3.213 311 Y HA 0.041 4.597 4.550 0.011 0.000 0.208 311 Y C 0.228 176.285 175.900 0.261 0.000 1.044 311 Y CA 0.550 58.810 58.100 0.266 0.000 1.520 311 Y CB -0.242 38.365 38.460 0.245 0.000 1.447 311 Y HN 0.339 nan 8.280 nan 0.000 0.393 312 D N 2.527 123.192 120.400 0.442 0.000 2.802 312 D HA -0.211 4.434 4.640 0.009 0.000 0.229 312 D C -0.238 176.305 176.300 0.405 0.000 1.203 312 D CA 1.096 55.308 54.000 0.354 0.000 0.712 312 D CB -1.468 39.549 40.800 0.362 0.000 0.973 312 D HN 0.757 nan 8.370 nan 0.000 0.407 313 N N 1.090 120.030 118.700 0.400 0.000 2.057 313 N HA -0.137 4.608 4.740 0.009 0.000 0.184 313 N C 1.384 177.083 175.510 0.316 0.000 1.093 313 N CA 0.633 53.907 53.050 0.374 0.000 0.902 313 N CB -0.342 38.312 38.487 0.278 0.000 1.040 313 N HN 0.327 nan 8.380 nan 0.000 0.435 314 E N -0.058 120.268 120.200 0.209 0.000 3.003 314 E HA -0.409 3.946 4.350 0.009 0.000 0.238 314 E C 1.426 178.234 176.600 0.346 0.000 0.891 314 E CA 2.321 58.848 56.400 0.212 0.000 1.311 314 E CB -1.057 28.720 29.700 0.128 0.000 1.381 314 E HN 0.395 nan 8.360 nan 0.000 0.452 315 F N 0.546 120.646 119.950 0.250 0.000 2.015 315 F HA -0.262 4.271 4.527 0.009 0.000 0.297 315 F C 2.563 178.516 175.800 0.255 0.000 1.141 315 F CA 2.256 60.446 58.000 0.318 0.000 1.192 315 F CB -0.902 38.352 39.000 0.424 0.000 0.957 315 F HN 0.360 nan 8.300 nan 0.000 0.491 316 G N -1.163 107.898 108.800 0.434 0.000 2.656 316 G HA2 -0.434 3.531 3.960 0.009 0.000 0.223 316 G HA3 -0.434 3.531 3.960 0.009 0.000 0.223 316 G C 1.474 176.499 174.900 0.209 0.000 1.130 316 G CA 1.467 46.749 45.100 0.303 0.000 0.758 316 G HN 0.526 nan 8.290 nan 0.000 0.608 317 Y N 1.939 122.313 120.300 0.122 0.000 2.207 317 Y HA -0.133 4.422 4.550 0.009 0.000 0.287 317 Y C 3.104 179.005 175.900 0.001 0.000 1.156 317 Y CA 1.252 59.404 58.100 0.086 0.000 1.182 317 Y CB -0.536 37.989 38.460 0.108 0.000 0.979 317 Y HN 0.245 nan 8.280 nan 0.000 0.521 318 S N -0.013 115.620 115.700 -0.112 0.000 2.369 318 S HA -0.342 4.134 4.470 0.009 0.000 0.225 318 S C 1.841 176.264 174.600 -0.296 0.000 1.043 318 S CA 1.867 59.892 58.200 -0.293 0.000 1.074 318 S CB -0.491 62.390 63.200 -0.532 0.000 0.962 318 S HN 0.481 nan 8.310 nan 0.000 0.433 319 Q N 0.452 120.102 119.800 -0.251 0.000 2.439 319 Q HA 0.047 4.393 4.340 0.009 0.000 0.211 319 Q C 1.441 177.381 176.000 -0.099 0.000 0.978 319 Q CA 0.913 56.622 55.803 -0.156 0.000 0.897 319 Q CB 0.067 28.754 28.738 -0.084 0.000 0.956 319 Q HN 0.355 nan 8.270 nan 0.000 0.483 320 R N -1.685 118.746 120.500 -0.115 0.000 2.437 320 R HA 0.217 4.562 4.340 0.009 0.000 0.257 320 R C 1.053 177.261 176.300 -0.153 0.000 0.927 320 R CA 0.152 56.218 56.100 -0.057 0.000 1.078 320 R CB 0.571 30.901 30.300 0.050 0.000 1.161 320 R HN 0.100 nan 8.270 nan 0.000 0.529 321 V N 0.904 120.653 119.914 -0.276 0.000 2.490 321 V HA -0.057 4.068 4.120 0.009 0.000 0.238 321 V C 2.151 178.143 176.094 -0.171 0.000 1.056 321 V CA 0.759 62.879 62.300 -0.301 0.000 1.075 321 V CB -0.070 31.458 31.823 -0.492 0.000 0.746 321 V HN 0.034 nan 8.190 nan 0.000 0.479 322 I N 0.889 121.358 120.570 -0.168 0.000 2.208 322 I HA -0.217 3.958 4.170 0.009 0.000 0.245 322 I C 2.250 178.317 176.117 -0.083 0.000 1.097 322 I CA 1.620 62.849 61.300 -0.119 0.000 1.363 322 I CB -1.304 36.622 38.000 -0.123 0.000 1.051 322 I HN 0.359 nan 8.210 nan 0.000 0.413 323 D N 0.609 120.966 120.400 -0.073 0.000 2.103 323 D HA -0.200 4.445 4.640 0.009 0.000 0.190 323 D C 2.204 178.506 176.300 0.003 0.000 0.997 323 D CA 1.071 55.060 54.000 -0.017 0.000 0.833 323 D CB -0.590 40.222 40.800 0.021 0.000 0.961 323 D HN 0.177 nan 8.370 nan 0.000 0.447 324 L N 1.088 122.291 121.223 -0.032 0.000 2.017 324 L HA -0.109 4.236 4.340 0.009 0.000 0.208 324 L C 2.093 178.940 176.870 -0.038 0.000 1.073 324 L CA 1.433 56.243 54.840 -0.050 0.000 0.745 324 L CB -1.303 40.691 42.059 -0.108 0.000 0.894 324 L HN 0.113 nan 8.230 nan 0.000 0.432 325 L N 0.304 121.489 121.223 -0.063 0.000 2.103 325 L HA -0.296 4.049 4.340 0.009 0.000 0.215 325 L C 2.793 179.594 176.870 -0.116 0.000 1.080 325 L CA 2.161 56.958 54.840 -0.072 0.000 0.764 325 L CB -0.729 41.283 42.059 -0.078 0.000 0.890 325 L HN 0.459 nan 8.230 nan 0.000 0.435 326 K N -1.390 118.968 120.400 -0.071 0.000 2.044 326 K HA -0.169 4.156 4.320 0.009 0.000 0.204 326 K C 2.095 178.678 176.600 -0.028 0.000 1.049 326 K CA 0.935 57.178 56.287 -0.073 0.000 0.945 326 K CB -0.653 31.822 32.500 -0.042 0.000 0.724 326 K HN 0.361 nan 8.250 nan 0.000 0.440 327 H N 1.985 121.012 119.070 -0.071 0.000 2.267 327 H HA -0.045 4.517 4.556 0.009 0.000 0.297 327 H C 2.103 177.391 175.328 -0.067 0.000 1.080 327 H CA 1.888 57.916 56.048 -0.035 0.000 1.278 327 H CB -0.278 29.484 29.762 -0.002 0.000 1.365 327 H HN 0.085 nan 8.280 nan 0.000 0.489 328 M N 0.193 119.871 119.600 0.131 0.000 2.255 328 M HA -0.297 4.189 4.480 0.009 0.000 0.260 328 M C 2.606 178.915 176.300 0.016 0.000 1.069 328 M CA 2.509 57.810 55.300 0.002 0.000 1.089 328 M CB -0.330 32.247 32.600 -0.038 0.000 1.269 328 M HN 0.276 nan 8.290 nan 0.000 0.434 329 Q N 0.930 120.574 119.800 -0.259 0.000 1.954 329 Q HA -0.299 4.046 4.340 0.009 0.000 0.215 329 Q C 1.833 177.722 176.000 -0.185 0.000 1.026 329 Q CA 2.524 58.022 55.803 -0.509 0.000 0.881 329 Q CB -0.739 27.715 28.738 -0.473 0.000 0.977 329 Q HN 0.387 nan 8.270 nan 0.000 0.416 330 K N -0.603 119.718 120.400 -0.133 0.000 2.015 330 K HA -0.182 4.143 4.320 0.009 0.000 0.216 330 K C 2.013 178.593 176.600 -0.033 0.000 1.052 330 K CA 1.826 58.063 56.287 -0.084 0.000 0.937 330 K CB -0.639 31.803 32.500 -0.097 0.000 0.719 330 K HN 0.191 nan 8.250 nan 0.000 0.446 331 V N 2.256 122.155 119.914 -0.026 0.000 2.259 331 V HA -0.397 3.728 4.120 0.009 0.000 0.245 331 V C 1.936 178.110 176.094 0.134 0.000 1.024 331 V CA 2.540 64.883 62.300 0.071 0.000 1.022 331 V CB -0.724 31.255 31.823 0.259 0.000 0.663 331 V HN 0.580 nan 8.190 nan 0.000 0.480 332 D N -0.251 120.310 120.400 0.268 0.000 2.321 332 D HA -0.232 4.414 4.640 0.009 0.000 0.194 332 D C 2.195 178.568 176.300 0.122 0.000 1.013 332 D CA 2.256 56.387 54.000 0.218 0.000 0.863 332 D CB -1.043 39.978 40.800 0.368 0.000 1.011 332 D HN 0.380 nan 8.370 nan 0.000 0.457 333 S N -0.512 115.262 115.700 0.123 0.000 2.387 333 S HA 0.266 4.742 4.470 0.009 0.000 0.226 333 S C 0.849 175.462 174.600 0.023 0.000 1.026 333 S CA 0.856 59.093 58.200 0.062 0.000 0.972 333 S CB -0.565 62.667 63.200 0.052 0.000 0.814 333 S HN 0.723 nan 8.310 nan 0.000 0.477 334 A N 0.000 122.826 122.820 0.010 0.000 2.254 334 A HA 0.000 4.325 4.320 0.009 0.000 0.244 334 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 334 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486