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 3ijw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDIVASTQLP NTIKTITNDL RKLGLKKGXT VIVHSSLSSI GWISGGAVAV DATA SEQUENCE VEALXEVITE EGTIIXPTQS SDLSDPKHWS RPPVPEEWWQ IIRDNVPAFE DATA SEQUENCE PHITPTRAXG KVVECFRTYP NVVRSNHPLG SFAAWGRHAE EITVNQSLSX DATA SEQUENCE SLGEESPLRK IYDLDGYILL IGVGYDSNTS VHLSEVRSGA CELIKVGAPI DATA SEQUENCE IENGERVWKE FVDXDYDSDK FVEIGVEFEQ KGTVTXGKIG NAKCRLXKQR DATA SEQUENCE DIVDFGTEWF RKK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.009 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 D N 0.985 121.398 120.400 0.021 0.000 2.178 3 D HA -0.014 4.597 4.640 -0.048 0.000 0.201 3 D C 1.721 178.044 176.300 0.039 0.000 0.980 3 D CA 1.236 55.250 54.000 0.024 0.000 0.842 3 D CB 0.231 41.046 40.800 0.025 0.000 0.948 3 D HN 0.719 nan 8.370 nan 0.000 0.472 4 I N 1.367 121.975 120.570 0.063 0.000 2.202 4 I HA -0.203 3.938 4.170 -0.048 0.000 0.242 4 I C 2.836 179.022 176.117 0.115 0.000 1.091 4 I CA 0.779 62.140 61.300 0.102 0.000 1.368 4 I CB -0.404 37.686 38.000 0.149 0.000 1.058 4 I HN -0.054 nan 8.210 nan 0.000 0.410 5 V N 0.042 119.999 119.914 0.072 0.000 2.427 5 V HA -0.125 3.966 4.120 -0.048 0.000 0.248 5 V C 2.578 178.663 176.094 -0.015 0.000 1.051 5 V CA 1.601 63.892 62.300 -0.015 0.000 1.048 5 V CB -1.010 30.684 31.823 -0.215 0.000 0.666 5 V HN 0.307 nan 8.190 nan 0.000 0.456 6 A N 1.465 124.280 122.820 -0.009 0.000 1.978 6 A HA -0.121 4.171 4.320 -0.048 0.000 0.220 6 A C 2.340 179.929 177.584 0.009 0.000 1.170 6 A CA 2.243 54.275 52.037 -0.007 0.000 0.636 6 A CB -0.879 18.118 19.000 -0.005 0.000 0.810 6 A HN 1.025 nan 8.150 nan 0.000 0.448 7 S N -1.219 114.497 115.700 0.027 0.000 2.577 7 S HA 0.180 4.621 4.470 -0.048 0.000 0.219 7 S C 0.331 174.956 174.600 0.042 0.000 0.962 7 S CA 0.125 58.344 58.200 0.031 0.000 0.921 7 S CB -0.204 63.017 63.200 0.034 0.000 0.789 7 S HN 0.320 nan 8.310 nan 0.000 0.497 8 T N 1.537 116.122 114.554 0.053 0.000 2.824 8 T HA 0.631 4.953 4.350 -0.048 0.000 0.280 8 T C 1.178 175.904 174.700 0.045 0.000 0.995 8 T CA -0.210 61.932 62.100 0.070 0.000 1.009 8 T CB 1.674 70.623 68.868 0.136 0.000 0.955 8 T HN 0.340 nan 8.240 nan 0.000 0.452 9 Q N 2.801 122.626 119.800 0.042 0.000 2.061 9 Q HA 0.402 4.713 4.340 -0.048 0.000 0.195 9 Q C 0.686 176.705 176.000 0.032 0.000 0.967 9 Q CA 0.887 56.706 55.803 0.027 0.000 0.829 9 Q CB -0.305 28.447 28.738 0.022 0.000 0.900 9 Q HN 0.717 nan 8.270 nan 0.000 0.450 10 L N 0.599 121.852 121.223 0.050 0.000 2.341 10 L HA 0.522 4.833 4.340 -0.048 0.000 0.267 10 L C -2.443 174.495 176.870 0.113 0.000 1.009 10 L CA -2.465 52.411 54.840 0.061 0.000 0.819 10 L CB 2.520 44.607 42.059 0.046 0.000 1.323 10 L HN 0.129 nan 8.230 nan 0.000 0.425 11 P HA 0.043 nan 4.420 nan 0.000 0.266 11 P C -1.196 176.198 177.300 0.156 0.000 1.195 11 P CA -0.156 63.117 63.100 0.287 0.000 0.768 11 P CB 0.282 32.200 31.700 0.364 0.000 0.838 12 N N 1.165 119.933 118.700 0.112 0.000 2.514 12 N HA 0.277 4.988 4.740 -0.048 0.000 0.277 12 N C 0.273 175.761 175.510 -0.036 0.000 1.126 12 N CA 0.257 53.314 53.050 0.012 0.000 0.978 12 N CB 0.900 39.370 38.487 -0.029 0.000 1.106 12 N HN 0.496 nan 8.380 nan 0.000 0.461 13 T N -2.416 112.120 114.554 -0.031 0.000 2.838 13 T HA 0.439 4.760 4.350 -0.048 0.000 0.292 13 T C 1.545 176.216 174.700 -0.048 0.000 1.113 13 T CA -0.768 61.307 62.100 -0.040 0.000 1.008 13 T CB 0.623 69.489 68.868 -0.004 0.000 1.259 13 T HN 0.259 nan 8.240 nan 0.000 0.520 14 I N 0.638 121.179 120.570 -0.047 0.000 2.264 14 I HA -0.186 3.956 4.170 -0.048 0.000 0.248 14 I C 2.688 178.783 176.117 -0.036 0.000 1.111 14 I CA 1.479 62.750 61.300 -0.047 0.000 1.382 14 I CB -0.385 37.592 38.000 -0.039 0.000 1.060 14 I HN 0.705 nan 8.210 nan 0.000 0.418 15 K N 0.393 120.779 120.400 -0.023 0.000 2.002 15 K HA -0.183 4.108 4.320 -0.048 0.000 0.209 15 K C 2.217 178.807 176.600 -0.018 0.000 1.048 15 K CA 2.270 58.547 56.287 -0.016 0.000 0.930 15 K CB -0.466 32.030 32.500 -0.006 0.000 0.714 15 K HN 0.483 nan 8.250 nan 0.000 0.438 16 T N -0.365 114.181 114.554 -0.014 0.000 2.867 16 T HA -0.075 4.246 4.350 -0.048 0.000 0.268 16 T C 1.954 176.640 174.700 -0.023 0.000 1.057 16 T CA 0.983 63.076 62.100 -0.012 0.000 1.136 16 T CB -0.371 68.496 68.868 -0.003 0.000 0.874 16 T HN 0.083 nan 8.240 nan 0.000 0.466 17 I N 1.514 122.063 120.570 -0.035 0.000 2.252 17 I HA -0.124 4.017 4.170 -0.048 0.000 0.245 17 I C 2.933 179.022 176.117 -0.048 0.000 1.102 17 I CA 1.315 62.587 61.300 -0.046 0.000 1.385 17 I CB -0.727 37.234 38.000 -0.064 0.000 1.064 17 I HN 0.265 nan 8.210 nan 0.000 0.414 18 T N 0.487 115.013 114.554 -0.046 0.000 2.720 18 T HA -0.235 4.087 4.350 -0.048 0.000 0.268 18 T C 1.703 176.382 174.700 -0.035 0.000 1.037 18 T CA 2.048 64.122 62.100 -0.043 0.000 1.144 18 T CB -0.474 68.372 68.868 -0.036 0.000 0.864 18 T HN 0.334 nan 8.240 nan 0.000 0.444 19 N N 1.211 119.894 118.700 -0.028 0.000 2.058 19 N HA -0.134 4.577 4.740 -0.048 0.000 0.191 19 N C 1.464 176.959 175.510 -0.025 0.000 1.037 19 N CA 1.644 54.680 53.050 -0.022 0.000 0.848 19 N CB -0.364 38.114 38.487 -0.016 0.000 1.021 19 N HN 0.190 nan 8.380 nan 0.000 0.422 20 D N 0.125 120.509 120.400 -0.026 0.000 2.133 20 D HA -0.145 4.466 4.640 -0.048 0.000 0.195 20 D C 2.043 178.322 176.300 -0.035 0.000 0.997 20 D CA 0.777 54.761 54.000 -0.027 0.000 0.840 20 D CB -0.400 40.383 40.800 -0.027 0.000 0.947 20 D HN 0.342 nan 8.370 nan 0.000 0.452 21 L N 0.339 121.537 121.223 -0.043 0.000 2.017 21 L HA -0.156 4.155 4.340 -0.048 0.000 0.208 21 L C 2.648 179.487 176.870 -0.052 0.000 1.073 21 L CA 1.226 56.034 54.840 -0.053 0.000 0.745 21 L CB -0.227 41.794 42.059 -0.063 0.000 0.894 21 L HN -0.020 nan 8.230 nan 0.000 0.432 22 R N -0.440 120.033 120.500 -0.045 0.000 2.073 22 R HA -0.175 4.136 4.340 -0.048 0.000 0.234 22 R C 2.530 178.807 176.300 -0.038 0.000 1.134 22 R CA 1.480 57.554 56.100 -0.043 0.000 0.952 22 R CB -0.453 29.827 30.300 -0.034 0.000 0.850 22 R HN 0.079 nan 8.270 nan 0.000 0.433 23 K N 1.159 121.541 120.400 -0.030 0.000 2.152 23 K HA -0.096 4.195 4.320 -0.048 0.000 0.206 23 K C 1.985 178.569 176.600 -0.025 0.000 1.048 23 K CA 1.078 57.350 56.287 -0.024 0.000 0.933 23 K CB -0.551 31.938 32.500 -0.019 0.000 0.721 23 K HN 0.184 nan 8.250 nan 0.000 0.447 24 L N -0.546 120.659 121.223 -0.031 0.000 2.376 24 L HA 0.242 4.554 4.340 -0.048 0.000 0.219 24 L C 1.428 178.276 176.870 -0.037 0.000 1.133 24 L CA 1.993 56.815 54.840 -0.029 0.000 0.816 24 L CB 0.038 42.078 42.059 -0.031 0.000 0.933 24 L HN 0.574 nan 8.230 nan 0.000 0.449 25 G N -1.357 107.411 108.800 -0.053 0.000 2.192 25 G HA2 -0.203 3.728 3.960 -0.048 0.000 0.193 25 G HA3 -0.203 3.728 3.960 -0.048 0.000 0.193 25 G C -0.071 174.748 174.900 -0.134 0.000 0.999 25 G CA 0.030 45.085 45.100 -0.074 0.000 0.659 25 G HN 0.228 nan 8.290 nan 0.000 0.503 26 L N 1.668 122.816 121.223 -0.124 0.000 2.380 26 L HA 0.716 5.027 4.340 -0.048 0.000 0.273 26 L C 0.550 177.344 176.870 -0.127 0.000 1.138 26 L CA 0.316 55.061 54.840 -0.158 0.000 0.832 26 L CB 0.674 42.662 42.059 -0.118 0.000 1.124 26 L HN 0.439 nan 8.230 nan 0.000 0.454 27 K N 2.910 123.224 120.400 -0.143 0.000 2.555 27 K HA 0.386 4.677 4.320 -0.048 0.000 0.279 27 K C -1.222 175.340 176.600 -0.063 0.000 0.986 27 K CA -1.173 55.060 56.287 -0.090 0.000 0.880 27 K CB 1.070 33.519 32.500 -0.085 0.000 1.474 27 K HN 0.278 nan 8.250 nan 0.000 0.433 28 K N 0.894 121.276 120.400 -0.031 0.000 2.530 28 K HA 0.154 4.445 4.320 -0.048 0.000 0.280 28 K C 0.232 176.828 176.600 -0.007 0.000 1.004 28 K CA 1.795 58.078 56.287 -0.007 0.000 1.071 28 K CB -0.489 32.011 32.500 -0.001 0.000 0.876 28 K HN 0.850 nan 8.250 nan 0.000 0.487 32 V N 4.897 124.882 119.914 0.120 0.000 2.686 32 V HA 0.773 4.864 4.120 -0.048 0.000 0.306 32 V C -0.990 175.128 176.094 0.040 0.000 1.065 32 V CA -0.898 61.459 62.300 0.095 0.000 0.894 32 V CB 1.745 33.590 31.823 0.037 0.000 1.004 32 V HN 0.909 nan 8.190 nan 0.000 0.424 33 I N 6.874 127.462 120.570 0.031 0.000 2.336 33 I HA 0.679 4.820 4.170 -0.048 0.000 0.292 33 I C -1.052 174.970 176.117 -0.159 0.000 0.991 33 I CA -0.333 60.941 61.300 -0.044 0.000 1.227 33 I CB 1.553 39.576 38.000 0.039 0.000 1.366 33 I HN 0.461 nan 8.210 nan 0.000 0.466 34 V N 7.293 127.008 119.914 -0.332 0.000 2.555 34 V HA 0.525 4.616 4.120 -0.048 0.000 0.302 34 V C -0.551 175.217 176.094 -0.544 0.000 1.038 34 V CA -0.590 61.515 62.300 -0.324 0.000 0.887 34 V CB 1.624 33.274 31.823 -0.288 0.000 0.991 34 V HN 0.635 nan 8.190 nan 0.000 0.434 35 H N 2.536 121.565 119.070 -0.067 0.000 2.600 35 H HA 0.734 5.262 4.556 -0.047 0.000 0.357 35 H C -0.448 174.841 175.328 -0.065 0.000 1.106 35 H CA -0.417 55.597 56.048 -0.056 0.000 1.193 35 H CB 2.341 32.078 29.762 -0.042 0.000 1.594 35 H HN 0.753 nan 8.280 nan 0.000 0.526 36 S N 1.339 117.060 115.700 0.035 0.000 2.579 36 S HA 0.427 4.868 4.470 -0.048 0.000 0.272 36 S C -0.775 173.824 174.600 -0.002 0.000 1.141 36 S CA -0.951 57.246 58.200 -0.006 0.000 0.843 36 S CB 2.426 65.594 63.200 -0.054 0.000 1.122 36 S HN 0.471 nan 8.310 nan 0.000 0.468 37 S N 1.592 117.286 115.700 -0.009 0.000 2.530 37 S HA 0.436 4.877 4.470 -0.048 0.000 0.322 37 S C 0.580 175.167 174.600 -0.021 0.000 1.085 37 S CA -0.846 57.349 58.200 -0.009 0.000 1.096 37 S CB 0.760 63.959 63.200 -0.002 0.000 0.988 37 S HN 0.829 nan 8.310 nan 0.000 0.466 38 L N 5.983 127.190 121.223 -0.026 0.000 1.994 38 L HA -0.029 4.282 4.340 -0.048 0.000 0.208 38 L C 2.639 179.488 176.870 -0.034 0.000 1.071 38 L CA 2.853 57.668 54.840 -0.041 0.000 0.745 38 L CB -1.130 40.902 42.059 -0.045 0.000 0.892 38 L HN 0.900 nan 8.230 nan 0.000 0.431 39 S N -1.222 114.469 115.700 -0.016 0.000 2.400 39 S HA -0.215 4.226 4.470 -0.048 0.000 0.232 39 S C 2.102 176.705 174.600 0.006 0.000 1.025 39 S CA 1.310 59.510 58.200 0.001 0.000 0.993 39 S CB -1.329 61.879 63.200 0.013 0.000 0.808 39 S HN 0.682 nan 8.310 nan 0.000 0.478 40 S N 2.042 117.742 115.700 0.000 0.000 2.440 40 S HA 0.002 4.443 4.470 -0.048 0.000 0.238 40 S C 1.726 176.327 174.600 0.002 0.000 1.010 40 S CA 1.070 59.272 58.200 0.004 0.000 0.972 40 S CB -0.942 62.258 63.200 0.000 0.000 0.774 40 S HN 0.616 nan 8.310 nan 0.000 0.501 41 I N 1.676 122.241 120.570 -0.009 0.000 2.546 41 I HA 0.194 4.335 4.170 -0.048 0.000 0.255 41 I C 1.620 177.742 176.117 0.007 0.000 1.163 41 I CA 0.752 62.044 61.300 -0.013 0.000 1.457 41 I CB -0.854 37.123 38.000 -0.038 0.000 1.092 41 I HN 0.663 nan 8.210 nan 0.000 0.434 42 G N -0.182 108.632 108.800 0.024 0.000 2.566 42 G HA2 -0.260 3.671 3.960 -0.048 0.000 0.599 42 G HA3 -0.260 3.671 3.960 -0.048 0.000 0.599 42 G C -1.195 173.758 174.900 0.088 0.000 1.292 42 G CA -0.579 44.564 45.100 0.071 0.000 0.922 42 G HN 0.202 nan 8.290 nan 0.000 0.514 43 W N 0.526 121.824 121.300 -0.004 0.000 2.253 43 W HA 0.646 5.278 4.660 -0.046 0.000 0.322 43 W C 0.331 176.847 176.519 -0.004 0.000 1.342 43 W CA -0.152 57.191 57.345 -0.003 0.000 1.218 43 W CB 0.246 29.705 29.460 -0.002 0.000 1.205 43 W HN 0.465 nan 8.180 nan 0.000 0.551 44 I N 5.889 125.902 120.570 -0.929 0.000 2.436 44 I HA 0.079 4.220 4.170 -0.048 0.000 0.289 44 I C 0.217 175.572 176.117 -1.269 0.000 1.010 44 I CA -0.978 59.860 61.300 -0.771 0.000 1.098 44 I CB 1.765 39.503 38.000 -0.438 0.000 1.266 44 I HN 0.267 nan 8.210 nan 0.000 0.434 45 S N 4.567 119.769 115.700 -0.830 0.000 2.429 45 S HA 0.397 4.838 4.470 -0.048 0.000 0.292 45 S C 0.992 175.416 174.600 -0.294 0.000 1.183 45 S CA 0.803 58.703 58.200 -0.501 0.000 1.088 45 S CB -0.367 62.793 63.200 -0.068 0.000 1.018 45 S HN 1.086 nan 8.310 nan 0.000 0.511 46 G N 3.492 112.129 108.800 -0.271 0.000 2.179 46 G HA2 -0.094 3.837 3.960 -0.048 0.000 0.220 46 G HA3 -0.094 3.837 3.960 -0.048 0.000 0.220 46 G C 1.195 175.992 174.900 -0.172 0.000 0.990 46 G CA 0.294 45.301 45.100 -0.154 0.000 0.646 46 G HN 1.800 nan 8.290 nan 0.000 0.517 47 G N 0.492 109.125 108.800 -0.278 0.000 2.672 47 G HA2 0.027 3.958 3.960 -0.048 0.000 0.324 47 G HA3 0.027 3.958 3.960 -0.048 0.000 0.324 47 G C 1.726 176.542 174.900 -0.140 0.000 1.286 47 G CA 2.684 47.649 45.100 -0.224 0.000 1.004 47 G HN 1.951 nan 8.290 nan 0.000 0.548 48 A N -1.328 121.440 122.820 -0.086 0.000 1.933 48 A HA 0.197 4.488 4.320 -0.048 0.000 0.218 48 A C 2.768 180.332 177.584 -0.033 0.000 1.175 48 A CA 3.107 55.111 52.037 -0.054 0.000 0.628 48 A CB -0.601 18.387 19.000 -0.019 0.000 0.814 48 A HN 1.372 nan 8.150 nan 0.000 0.444 49 V N -0.089 119.818 119.914 -0.010 0.000 2.332 49 V HA -0.299 3.792 4.120 -0.048 0.000 0.248 49 V C 3.055 179.140 176.094 -0.015 0.000 1.055 49 V CA 2.008 64.329 62.300 0.035 0.000 1.038 49 V CB -1.250 30.596 31.823 0.038 0.000 0.651 49 V HN 0.629 nan 8.190 nan 0.000 0.450 50 A N -0.285 122.498 122.820 -0.063 0.000 1.902 50 A HA -0.167 4.124 4.320 -0.048 0.000 0.217 50 A C 2.384 179.909 177.584 -0.097 0.000 1.181 50 A CA 2.181 54.168 52.037 -0.082 0.000 0.623 50 A CB -0.668 18.262 19.000 -0.115 0.000 0.818 50 A HN 0.356 nan 8.150 nan 0.000 0.443 51 V N -0.524 119.325 119.914 -0.108 0.000 2.358 51 V HA -0.209 3.882 4.120 -0.048 0.000 0.246 51 V C 2.560 178.558 176.094 -0.160 0.000 1.047 51 V CA 1.878 64.103 62.300 -0.125 0.000 1.035 51 V CB -0.792 30.959 31.823 -0.121 0.000 0.658 51 V HN 0.363 nan 8.190 nan 0.000 0.452 52 V N -0.077 119.737 119.914 -0.168 0.000 2.295 52 V HA -0.213 3.878 4.120 -0.048 0.000 0.246 52 V C 2.612 178.511 176.094 -0.324 0.000 1.049 52 V CA 1.891 64.030 62.300 -0.268 0.000 1.024 52 V CB -0.630 31.032 31.823 -0.269 0.000 0.648 52 V HN 0.568 nan 8.190 nan 0.000 0.447 53 E N 0.287 120.358 120.200 -0.214 0.000 2.110 53 E HA -0.188 4.134 4.350 -0.048 0.000 0.193 53 E C 2.338 178.845 176.600 -0.154 0.000 0.988 53 E CA 1.455 57.753 56.400 -0.171 0.000 0.804 53 E CB -0.412 29.252 29.700 -0.060 0.000 0.745 53 E HN 0.596 nan 8.360 nan 0.000 0.458 54 A N 1.454 124.194 122.820 -0.134 0.000 1.873 54 A HA -0.068 4.223 4.320 -0.048 0.000 0.215 54 A C 1.715 179.224 177.584 -0.126 0.000 1.186 54 A CA 0.554 52.526 52.037 -0.108 0.000 0.616 54 A CB -0.599 18.343 19.000 -0.096 0.000 0.823 54 A HN 0.097 nan 8.150 nan 0.000 0.442 58 V N 2.009 121.913 119.914 -0.017 0.000 2.283 58 V HA -0.124 3.967 4.120 -0.048 0.000 0.243 58 V C 2.187 178.290 176.094 0.014 0.000 1.039 58 V CA 1.695 63.986 62.300 -0.014 0.000 1.016 58 V CB -0.382 31.416 31.823 -0.041 0.000 0.650 58 V HN 0.359 nan 8.190 nan 0.000 0.449 59 I N 0.330 120.924 120.570 0.041 0.000 2.286 59 I HA -0.053 4.088 4.170 -0.048 0.000 0.245 59 I C 1.302 177.503 176.117 0.141 0.000 1.104 59 I CA 1.773 63.127 61.300 0.090 0.000 1.397 59 I CB -1.475 36.606 38.000 0.136 0.000 1.072 59 I HN 0.774 nan 8.210 nan 0.000 0.417 60 T N -1.155 113.540 114.554 0.234 0.000 0.541 60 T HA -0.242 4.079 4.350 -0.048 0.000 0.774 60 T C 0.764 175.577 174.700 0.187 0.000 0.992 60 T CA 0.666 62.921 62.100 0.258 0.000 4.077 60 T CB -0.853 68.080 68.868 0.107 0.000 2.303 60 T HN 0.466 nan 8.240 nan 0.000 0.398 61 E N 0.644 120.854 120.200 0.016 0.000 2.401 61 E HA -0.107 4.214 4.350 -0.048 0.000 0.199 61 E C 1.894 178.327 176.600 -0.279 0.000 1.023 61 E CA 1.361 57.525 56.400 -0.394 0.000 0.859 61 E CB -0.118 29.397 29.700 -0.309 0.000 0.780 61 E HN 0.770 nan 8.360 nan 0.000 0.523 62 E N 0.005 120.126 120.200 -0.133 0.000 2.435 62 E HA 0.013 4.335 4.350 -0.048 0.000 0.195 62 E C 0.956 177.492 176.600 -0.106 0.000 1.029 62 E CA 0.107 56.436 56.400 -0.120 0.000 0.865 62 E CB 0.419 30.081 29.700 -0.063 0.000 0.833 62 E HN 0.101 nan 8.360 nan 0.000 0.510 63 G N 0.145 108.907 108.800 -0.063 0.000 2.671 63 G HA2 0.428 4.359 3.960 -0.048 0.000 0.275 63 G HA3 0.428 4.359 3.960 -0.048 0.000 0.275 63 G C -0.585 174.305 174.900 -0.016 0.000 1.368 63 G CA -0.313 44.784 45.100 -0.005 0.000 1.044 63 G HN -0.064 nan 8.290 nan 0.000 0.543 64 T N 0.204 114.808 114.554 0.084 0.000 2.991 64 T HA 0.469 4.790 4.350 -0.048 0.000 0.303 64 T C -0.591 174.233 174.700 0.206 0.000 1.015 64 T CA -0.115 62.065 62.100 0.133 0.000 1.007 64 T CB 1.366 70.313 68.868 0.132 0.000 1.034 64 T HN 0.360 nan 8.240 nan 0.000 0.446 65 I N 3.791 124.559 120.570 0.329 0.000 2.377 65 I HA 0.555 4.696 4.170 -0.048 0.000 0.293 65 I C -0.632 175.643 176.117 0.264 0.000 0.987 65 I CA -0.813 60.622 61.300 0.225 0.000 1.185 65 I CB 1.280 39.379 38.000 0.166 0.000 1.341 65 I HN 0.487 nan 8.210 nan 0.000 0.455 69 T N -2.708 111.736 114.554 -0.184 0.000 3.516 69 T HA 0.310 4.631 4.350 -0.048 0.000 0.245 69 T C 0.142 174.820 174.700 -0.037 0.000 1.077 69 T CA -0.528 61.556 62.100 -0.026 0.000 1.222 69 T CB 0.045 68.965 68.868 0.088 0.000 1.045 69 T HN 0.390 nan 8.240 nan 0.000 0.585 70 Q N 1.632 121.369 119.800 -0.105 0.000 2.392 70 Q HA 0.417 4.729 4.340 -0.048 0.000 0.262 70 Q C 0.179 176.184 176.000 0.008 0.000 1.003 70 Q CA -0.195 55.560 55.803 -0.081 0.000 0.888 70 Q CB 0.659 29.324 28.738 -0.122 0.000 1.260 70 Q HN 0.660 nan 8.270 nan 0.000 0.435 71 S N -1.307 114.418 115.700 0.042 0.000 2.300 71 S HA 0.131 4.572 4.470 -0.048 0.000 0.172 71 S C 0.492 175.145 174.600 0.089 0.000 1.484 71 S CA -0.380 57.876 58.200 0.094 0.000 1.265 71 S CB 0.414 63.736 63.200 0.205 0.000 1.313 71 S HN 0.611 nan 8.310 nan 0.000 0.387 72 S N 1.110 116.834 115.700 0.040 0.000 2.447 72 S HA -0.159 4.282 4.470 -0.048 0.000 0.233 72 S C 1.303 175.937 174.600 0.056 0.000 1.006 72 S CA 1.035 59.262 58.200 0.045 0.000 0.957 72 S CB -0.652 62.535 63.200 -0.021 0.000 0.773 72 S HN 0.718 nan 8.310 nan 0.000 0.507 73 D N 1.654 122.063 120.400 0.016 0.000 2.351 73 D HA -0.042 4.569 4.640 -0.048 0.000 0.216 73 D C 1.228 177.686 176.300 0.263 0.000 0.968 73 D CA 0.291 54.304 54.000 0.022 0.000 0.899 73 D CB -0.523 40.261 40.800 -0.028 0.000 0.907 73 D HN 0.368 nan 8.370 nan 0.000 0.514 74 L N 0.713 122.100 121.223 0.272 0.000 2.599 74 L HA 0.129 4.440 4.340 -0.048 0.000 0.230 74 L C 0.952 178.073 176.870 0.419 0.000 1.141 74 L CA 0.029 55.072 54.840 0.338 0.000 0.877 74 L CB -0.711 41.510 42.059 0.268 0.000 1.009 74 L HN 0.027 nan 8.230 nan 0.000 0.447 75 S N -2.257 113.729 115.700 0.477 0.000 2.655 75 S HA 0.152 4.593 4.470 -0.048 0.000 0.265 75 S C 0.146 175.033 174.600 0.477 0.000 1.240 75 S CA -0.867 57.608 58.200 0.457 0.000 0.986 75 S CB 0.988 64.462 63.200 0.457 0.000 0.985 75 S HN 0.164 nan 8.310 nan 0.000 0.562 76 D N 1.619 122.210 120.400 0.318 0.000 2.371 76 D HA 0.170 4.781 4.640 -0.048 0.000 0.256 76 D C -1.376 174.596 176.300 -0.547 0.000 1.193 76 D CA -1.787 52.267 54.000 0.090 0.000 0.881 76 D CB 1.236 42.122 40.800 0.143 0.000 1.143 76 D HN 0.300 nan 8.370 nan 0.000 0.473 77 P HA -0.041 nan 4.420 nan 0.000 0.242 77 P C 0.888 177.065 177.300 -1.872 0.000 1.197 77 P CA 0.389 62.217 63.100 -2.120 0.000 0.765 77 P CB 0.405 30.837 31.700 -2.113 0.000 0.936 78 K N -0.095 119.316 120.400 -1.649 0.000 2.097 78 K HA -0.199 4.093 4.320 -0.048 0.000 0.214 78 K C 1.839 177.755 176.600 -1.140 0.000 1.052 78 K CA 1.581 56.839 56.287 -1.715 0.000 0.932 78 K CB -0.595 31.205 32.500 -1.167 0.000 0.716 78 K HN 0.416 nan 8.250 nan 0.000 0.455 79 H N -1.653 117.113 119.070 -0.507 0.000 2.539 79 H HA 0.031 4.558 4.556 -0.048 0.000 0.269 79 H C 0.028 175.379 175.328 0.038 0.000 0.980 79 H CA 0.018 55.963 56.048 -0.173 0.000 1.152 79 H CB 0.007 29.724 29.762 -0.075 0.000 1.407 79 H HN 0.132 nan 8.280 nan 0.000 0.564 80 W N 2.266 123.490 121.300 -0.127 0.000 2.158 80 W HA 0.145 4.777 4.660 -0.048 0.000 0.339 80 W C 1.093 177.606 176.519 -0.010 0.000 1.294 80 W CA -0.249 57.068 57.345 -0.047 0.000 1.231 80 W CB 0.432 29.863 29.460 -0.048 0.000 1.143 80 W HN 0.039 nan 8.180 nan 0.000 0.571 81 S N 0.331 116.164 115.700 0.221 0.000 2.800 81 S HA 0.260 4.701 4.470 -0.048 0.000 0.266 81 S C 0.239 174.888 174.600 0.082 0.000 1.029 81 S CA -0.598 57.686 58.200 0.139 0.000 1.302 81 S CB 0.271 63.534 63.200 0.105 0.000 1.212 81 S HN 0.509 nan 8.310 nan 0.000 0.683 82 R N 2.496 123.023 120.500 0.045 0.000 2.738 82 R HA 0.397 4.708 4.340 -0.048 0.000 0.280 82 R C -2.754 173.526 176.300 -0.034 0.000 1.456 82 R CA -0.774 55.328 56.100 0.004 0.000 1.612 82 R CB 0.871 31.165 30.300 -0.011 0.000 1.286 82 R HN 0.389 nan 8.270 nan 0.000 0.660 83 P HA 0.511 nan 4.420 nan 0.000 0.285 83 P C -2.789 174.603 177.300 0.154 0.000 1.285 83 P CA -1.893 61.245 63.100 0.063 0.000 0.854 83 P CB 0.782 32.517 31.700 0.060 0.000 1.180 84 P HA 0.199 nan 4.420 nan 0.000 0.275 84 P C -0.653 176.783 177.300 0.227 0.000 1.266 84 P CA -0.254 62.995 63.100 0.249 0.000 0.793 84 P CB 0.540 32.351 31.700 0.184 0.000 1.074 85 V N -4.648 115.433 119.914 0.278 0.000 2.962 85 V HA 0.621 4.713 4.120 -0.048 0.000 0.313 85 V C -2.862 173.172 176.094 -0.100 0.000 1.099 85 V CA -3.174 59.132 62.300 0.010 0.000 0.971 85 V CB 0.999 32.960 31.823 0.231 0.000 1.028 85 V HN 0.261 nan 8.190 nan 0.000 0.430 86 P HA 0.068 nan 4.420 nan 0.000 0.263 86 P C 0.740 177.603 177.300 -0.729 0.000 1.175 86 P CA 0.504 63.192 63.100 -0.686 0.000 0.761 86 P CB 0.494 31.600 31.700 -0.991 0.000 0.794 87 E N 2.857 122.459 120.200 -0.996 0.000 2.160 87 E HA -0.248 4.073 4.350 -0.048 0.000 0.195 87 E C 1.393 177.448 176.600 -0.909 0.000 0.991 87 E CA 1.012 56.340 56.400 -1.787 0.000 0.810 87 E CB 0.109 28.986 29.700 -1.370 0.000 0.742 87 E HN 0.464 nan 8.360 nan 0.000 0.466 88 E N -0.262 119.670 120.200 -0.448 0.000 2.265 88 E HA -0.199 4.122 4.350 -0.048 0.000 0.196 88 E C 1.294 177.966 176.600 0.120 0.000 0.996 88 E CA 0.689 57.013 56.400 -0.127 0.000 0.832 88 E CB -0.489 29.195 29.700 -0.027 0.000 0.756 88 E HN 0.470 nan 8.360 nan 0.000 0.491 89 W N 0.107 121.313 121.300 -0.156 0.000 2.678 89 W HA 0.073 4.704 4.660 -0.048 0.000 0.256 89 W C 1.601 178.160 176.519 0.067 0.000 1.280 89 W CA -0.712 56.628 57.345 -0.010 0.000 1.345 89 W CB -0.791 28.715 29.460 0.077 0.000 1.118 89 W HN 0.132 nan 8.180 nan 0.000 0.629 90 W N 0.333 121.651 121.300 0.031 0.000 2.381 90 W HA -0.148 4.483 4.660 -0.048 0.000 0.301 90 W C 2.326 178.728 176.519 -0.195 0.000 1.205 90 W CA 1.069 58.330 57.345 -0.140 0.000 1.285 90 W CB -1.691 27.650 29.460 -0.198 0.000 1.133 90 W HN -0.000 nan 8.180 nan 0.000 0.521 91 Q N 0.415 120.258 119.800 0.071 0.000 2.172 91 Q HA -0.059 4.252 4.340 -0.048 0.000 0.200 91 Q C 2.042 177.978 176.000 -0.107 0.000 0.964 91 Q CA 1.476 57.238 55.803 -0.068 0.000 0.855 91 Q CB -0.652 28.053 28.738 -0.054 0.000 0.918 91 Q HN 0.308 nan 8.270 nan 0.000 0.444 92 I N -0.236 120.307 120.570 -0.046 0.000 2.163 92 I HA -0.309 3.833 4.170 -0.048 0.000 0.243 92 I C 2.040 178.105 176.117 -0.088 0.000 1.085 92 I CA 1.219 62.480 61.300 -0.065 0.000 1.347 92 I CB -0.387 37.577 38.000 -0.060 0.000 1.044 92 I HN 0.230 nan 8.210 nan 0.000 0.408 93 I N 0.446 120.977 120.570 -0.065 0.000 2.163 93 I HA -0.307 3.834 4.170 -0.048 0.000 0.243 93 I C 2.776 178.751 176.117 -0.235 0.000 1.085 93 I CA 1.522 62.772 61.300 -0.085 0.000 1.347 93 I CB -0.381 37.583 38.000 -0.060 0.000 1.044 93 I HN 0.169 nan 8.210 nan 0.000 0.408 94 R N 0.408 120.623 120.500 -0.475 0.000 2.120 94 R HA -0.153 4.159 4.340 -0.048 0.000 0.234 94 R C 1.555 177.501 176.300 -0.591 0.000 1.123 94 R CA 1.390 56.873 56.100 -1.027 0.000 0.975 94 R CB -0.275 29.265 30.300 -1.267 0.000 0.866 94 R HN 0.384 nan 8.270 nan 0.000 0.446 95 D N -0.587 119.633 120.400 -0.300 0.000 2.323 95 D HA -0.013 4.598 4.640 -0.048 0.000 0.209 95 D C 1.028 177.300 176.300 -0.047 0.000 0.973 95 D CA 0.792 54.712 54.000 -0.134 0.000 0.874 95 D CB 0.093 40.833 40.800 -0.101 0.000 0.930 95 D HN 0.234 nan 8.370 nan 0.000 0.521 96 N N -0.307 118.367 118.700 -0.045 0.000 2.297 96 N HA 0.005 4.716 4.740 -0.048 0.000 0.208 96 N C 0.363 175.902 175.510 0.048 0.000 1.176 96 N CA -0.041 53.011 53.050 0.002 0.000 0.882 96 N CB 1.838 40.313 38.487 -0.020 0.000 1.134 96 N HN -0.035 nan 8.380 nan 0.000 0.489 97 V N 4.742 124.703 119.914 0.079 0.000 2.599 97 V HA 0.104 4.196 4.120 -0.048 0.000 0.300 97 V C -2.197 173.995 176.094 0.163 0.000 1.034 97 V CA -0.989 61.397 62.300 0.144 0.000 1.115 97 V CB 0.767 32.722 31.823 0.219 0.000 0.934 97 V HN 0.045 nan 8.190 nan 0.000 0.485 98 P HA 0.294 nan 4.420 nan 0.000 0.275 98 P C -0.534 176.850 177.300 0.140 0.000 1.227 98 P CA -0.190 62.976 63.100 0.111 0.000 0.781 98 P CB 0.796 32.535 31.700 0.066 0.000 0.906 99 A N 3.566 126.464 122.820 0.129 0.000 2.507 99 A HA 0.091 4.382 4.320 -0.048 0.000 0.235 99 A C 0.032 177.702 177.584 0.142 0.000 1.070 99 A CA -0.131 51.995 52.037 0.147 0.000 0.768 99 A CB -0.618 18.451 19.000 0.116 0.000 1.011 99 A HN 0.555 nan 8.150 nan 0.000 0.502 100 F N 0.928 120.896 119.950 0.029 0.000 2.529 100 F HA 0.325 4.826 4.527 -0.044 0.000 0.365 100 F C 0.456 176.257 175.800 0.002 0.000 1.102 100 F CA 0.693 58.700 58.000 0.012 0.000 1.271 100 F CB 0.441 39.441 39.000 -0.001 0.000 1.120 100 F HN 0.633 nan 8.300 nan 0.000 0.579 101 E N 7.865 127.624 120.200 -0.735 0.000 2.260 101 E HA 0.178 4.499 4.350 -0.048 0.000 0.266 101 E C -2.103 173.942 176.600 -0.924 0.000 0.887 101 E CA -1.861 54.181 56.400 -0.597 0.000 0.777 101 E CB 1.867 31.337 29.700 -0.382 0.000 1.205 101 E HN 0.340 nan 8.360 nan 0.000 0.414 102 P HA -0.230 nan 4.420 nan 0.000 0.216 102 P C 0.996 178.181 177.300 -0.192 0.000 1.150 102 P CA 1.439 64.288 63.100 -0.418 0.000 0.837 102 P CB -0.052 31.696 31.700 0.081 0.000 0.786 103 H N -1.660 117.292 119.070 -0.197 0.000 2.556 103 H HA 0.203 4.727 4.556 -0.053 0.000 0.268 103 H C 1.387 176.641 175.328 -0.124 0.000 0.996 103 H CA 0.467 56.443 56.048 -0.120 0.000 1.157 103 H CB -0.563 29.151 29.762 -0.080 0.000 1.355 103 H HN 0.225 nan 8.280 nan 0.000 0.597 104 I N 0.231 120.507 120.570 -0.491 0.000 4.547 104 I HA -0.008 4.133 4.170 -0.048 0.000 0.303 104 I C 0.076 176.043 176.117 -0.250 0.000 1.188 104 I CA 0.074 61.147 61.300 -0.379 0.000 1.320 104 I CB 0.490 38.191 38.000 -0.499 0.000 1.495 104 I HN -0.075 nan 8.210 nan 0.000 0.462 105 T N 5.296 119.663 114.554 -0.313 0.000 2.765 105 T HA 0.127 4.448 4.350 -0.048 0.000 0.284 105 T C -2.318 172.357 174.700 -0.041 0.000 0.946 105 T CA -0.610 61.390 62.100 -0.167 0.000 1.185 105 T CB 0.008 68.760 68.868 -0.193 0.000 0.887 105 T HN -0.052 nan 8.240 nan 0.000 0.532 106 P HA 0.137 nan 4.420 nan 0.000 0.269 106 P C 0.548 177.880 177.300 0.053 0.000 1.209 106 P CA -0.404 62.707 63.100 0.018 0.000 0.776 106 P CB 0.295 32.003 31.700 0.012 0.000 0.876 107 T N 0.060 114.645 114.554 0.051 0.000 2.788 107 T HA 0.508 4.829 4.350 -0.048 0.000 0.280 107 T C -0.058 174.659 174.700 0.029 0.000 0.984 107 T CA -0.575 61.555 62.100 0.051 0.000 0.972 107 T CB 0.741 69.636 68.868 0.045 0.000 1.039 107 T HN 0.296 nan 8.240 nan 0.000 0.530 108 R N 0.212 120.721 120.500 0.015 0.000 2.532 108 R HA 0.609 4.920 4.340 -0.048 0.000 0.297 108 R C -0.149 176.144 176.300 -0.011 0.000 0.984 108 R CA 0.651 56.748 56.100 -0.005 0.000 0.884 108 R CB 0.727 31.014 30.300 -0.021 0.000 1.182 108 R HN 1.421 nan 8.270 nan 0.000 0.442 112 K N -0.347 120.057 120.400 0.005 0.000 2.288 112 K HA 0.073 4.365 4.320 -0.048 0.000 0.201 112 K C 2.422 179.029 176.600 0.012 0.000 1.048 112 K CA 0.985 57.278 56.287 0.009 0.000 0.956 112 K CB -0.017 32.482 32.500 -0.002 0.000 0.746 112 K HN 0.261 nan 8.250 nan 0.000 0.461 113 V N 0.257 120.167 119.914 -0.006 0.000 2.358 113 V HA -0.212 3.879 4.120 -0.048 0.000 0.246 113 V C 2.063 178.173 176.094 0.027 0.000 1.047 113 V CA 1.403 63.692 62.300 -0.019 0.000 1.035 113 V CB -0.195 31.585 31.823 -0.072 0.000 0.658 113 V HN 0.073 nan 8.190 nan 0.000 0.452 114 V N -0.378 119.557 119.914 0.035 0.000 2.358 114 V HA -0.185 3.906 4.120 -0.048 0.000 0.246 114 V C 2.613 178.795 176.094 0.147 0.000 1.047 114 V CA 1.694 64.059 62.300 0.108 0.000 1.035 114 V CB -0.605 31.259 31.823 0.069 0.000 0.658 114 V HN 0.517 nan 8.190 nan 0.000 0.452 115 E N -0.690 119.563 120.200 0.089 0.000 2.118 115 E HA -0.246 4.076 4.350 -0.048 0.000 0.195 115 E C 2.271 178.927 176.600 0.094 0.000 0.992 115 E CA 1.677 58.123 56.400 0.076 0.000 0.804 115 E CB -0.682 29.044 29.700 0.045 0.000 0.741 115 E HN 0.682 nan 8.360 nan 0.000 0.458 116 C N 0.109 119.477 119.300 0.114 0.000 2.476 116 C HA -0.079 4.352 4.460 -0.048 0.000 0.278 116 C C 2.579 177.723 174.990 0.256 0.000 1.274 116 C CA 0.314 59.424 59.018 0.154 0.000 1.713 116 C CB -1.358 26.463 27.740 0.134 0.000 2.039 116 C HN 0.401 nan 8.230 nan 0.000 0.484 117 F N 3.241 123.212 119.950 0.035 0.000 2.095 117 F HA -0.151 4.349 4.527 -0.046 0.000 0.298 117 F C 2.606 178.450 175.800 0.072 0.000 1.104 117 F CA 2.445 60.433 58.000 -0.020 0.000 1.232 117 F CB -0.685 38.267 39.000 -0.081 0.000 0.987 117 F HN 0.374 nan 8.300 nan 0.000 0.475 118 R N -0.292 120.222 120.500 0.023 0.000 2.237 118 R HA -0.097 4.215 4.340 -0.048 0.000 0.219 118 R C 1.718 177.987 176.300 -0.051 0.000 1.080 118 R CA 1.663 57.712 56.100 -0.086 0.000 0.995 118 R CB -1.423 28.905 30.300 0.045 0.000 0.875 118 R HN 0.440 nan 8.270 nan 0.000 0.462 119 T N -3.101 111.463 114.554 0.017 0.000 3.065 119 T HA 0.044 4.365 4.350 -0.048 0.000 0.252 119 T C 0.270 174.988 174.700 0.029 0.000 1.099 119 T CA -0.422 61.691 62.100 0.020 0.000 1.063 119 T CB -0.220 68.656 68.868 0.014 0.000 0.948 119 T HN 0.177 nan 8.240 nan 0.000 0.506 120 Y N 3.740 123.972 120.300 -0.113 0.000 2.480 120 Y HA 0.295 4.844 4.550 -0.002 0.000 0.338 120 Y C -1.819 174.047 175.900 -0.057 0.000 1.220 120 Y CA -2.232 55.813 58.100 -0.092 0.000 1.430 120 Y CB 0.434 38.809 38.460 -0.142 0.000 1.311 120 Y HN 0.142 nan 8.280 nan 0.000 0.575 121 P HA -0.088 nan 4.420 nan 0.000 0.266 121 P C -0.382 177.039 177.300 0.201 0.000 1.195 121 P CA 0.405 63.559 63.100 0.090 0.000 0.768 121 P CB 0.579 32.310 31.700 0.051 0.000 0.838 122 N N -1.451 117.336 118.700 0.145 0.000 2.965 122 N HA -0.118 4.593 4.740 -0.048 0.000 0.232 122 N C -0.295 175.325 175.510 0.184 0.000 0.913 122 N CA 0.717 53.865 53.050 0.163 0.000 0.981 122 N CB -1.885 36.738 38.487 0.226 0.000 1.077 122 N HN 0.235 nan 8.380 nan 0.000 0.589 123 V N 2.031 122.030 119.914 0.141 0.000 2.488 123 V HA 0.400 4.491 4.120 -0.048 0.000 0.277 123 V C 0.943 177.030 176.094 -0.012 0.000 1.046 123 V CA -0.607 61.695 62.300 0.003 0.000 0.986 123 V CB 1.475 33.108 31.823 -0.315 0.000 0.989 123 V HN 0.147 nan 8.190 nan 0.000 0.475 124 V N 3.357 123.280 119.914 0.014 0.000 2.667 124 V HA 0.754 4.845 4.120 -0.048 0.000 0.308 124 V C -0.337 175.801 176.094 0.073 0.000 1.048 124 V CA -1.027 61.297 62.300 0.040 0.000 0.928 124 V CB 1.768 33.618 31.823 0.046 0.000 1.004 124 V HN 0.878 nan 8.190 nan 0.000 0.444 125 R N 2.338 122.899 120.500 0.103 0.000 2.599 125 R HA 0.626 4.937 4.340 -0.048 0.000 0.295 125 R C 0.225 176.644 176.300 0.198 0.000 0.963 125 R CA -0.021 56.178 56.100 0.165 0.000 0.883 125 R CB 2.088 32.492 30.300 0.173 0.000 1.171 125 R HN 1.170 nan 8.270 nan 0.000 0.450 126 S N 1.958 117.793 115.700 0.224 0.000 2.596 126 S HA -0.018 4.424 4.470 -0.048 0.000 0.260 126 S C 0.779 175.519 174.600 0.234 0.000 1.336 126 S CA -0.383 57.938 58.200 0.200 0.000 0.993 126 S CB 0.826 64.148 63.200 0.203 0.000 0.923 126 S HN 0.834 nan 8.310 nan 0.000 0.567 127 N N -0.245 118.555 118.700 0.167 0.000 2.322 127 N HA -0.057 4.654 4.740 -0.048 0.000 0.194 127 N C 0.044 175.487 175.510 -0.111 0.000 1.126 127 N CA -0.122 53.033 53.050 0.175 0.000 0.845 127 N CB -0.604 37.957 38.487 0.122 0.000 0.976 127 N HN 0.778 nan 8.380 nan 0.000 0.475 128 H N 2.130 121.029 119.070 -0.285 0.000 2.767 128 H HA 0.124 4.650 4.556 -0.049 0.000 0.316 128 H C -1.540 173.201 175.328 -0.978 0.000 1.059 128 H CA -1.169 54.608 56.048 -0.451 0.000 1.461 128 H CB 1.731 31.348 29.762 -0.241 0.000 1.475 128 H HN 0.058 nan 8.280 nan 0.000 0.531 129 P HA -0.069 nan 4.420 nan 0.000 0.226 129 P C 0.940 178.038 177.300 -0.336 0.000 1.153 129 P CA 0.889 63.474 63.100 -0.859 0.000 0.777 129 P CB 0.644 32.112 31.700 -0.385 0.000 0.794 130 L N -2.646 118.584 121.223 0.012 0.000 2.694 130 L HA 0.388 4.700 4.340 -0.048 0.000 0.228 130 L C 1.758 178.654 176.870 0.042 0.000 1.048 130 L CA 0.690 55.609 54.840 0.131 0.000 0.887 130 L CB -0.401 41.809 42.059 0.251 0.000 1.265 130 L HN -0.112 nan 8.230 nan 0.000 0.492 131 G N 0.818 109.629 108.800 0.019 0.000 4.757 131 G HA2 0.254 4.185 3.960 -0.048 0.000 0.303 131 G HA3 0.254 4.185 3.960 -0.048 0.000 0.303 131 G C 0.216 174.996 174.900 -0.200 0.000 1.318 131 G CA -0.003 44.953 45.100 -0.239 0.000 1.020 131 G HN 0.177 nan 8.290 nan 0.000 0.589 132 S N -0.351 115.280 115.700 -0.115 0.000 2.600 132 S HA 0.748 5.189 4.470 -0.048 0.000 0.265 132 S C -0.531 174.027 174.600 -0.070 0.000 1.325 132 S CA -0.293 57.927 58.200 0.035 0.000 1.002 132 S CB 1.203 64.457 63.200 0.089 0.000 0.921 132 S HN 0.104 nan 8.310 nan 0.000 0.554 133 F N -0.628 119.372 119.950 0.084 0.000 2.588 133 F HA 0.719 5.217 4.527 -0.049 0.000 0.314 133 F C 0.337 176.221 175.800 0.140 0.000 1.069 133 F CA -0.906 57.157 58.000 0.105 0.000 0.931 133 F CB 2.173 41.222 39.000 0.081 0.000 1.260 133 F HN 0.906 nan 8.300 nan 0.000 0.465 134 A N 1.294 124.333 122.820 0.366 0.000 2.355 134 A HA 0.970 5.262 4.320 -0.048 0.000 0.324 134 A C -1.306 176.520 177.584 0.402 0.000 1.117 134 A CA -0.478 51.736 52.037 0.295 0.000 0.785 134 A CB 1.312 20.431 19.000 0.198 0.000 1.254 134 A HN 1.076 nan 8.150 nan 0.000 0.453 135 A N 0.188 123.173 122.820 0.275 0.000 2.572 135 A HA 0.733 5.025 4.320 -0.048 0.000 0.295 135 A C -1.594 176.186 177.584 0.326 0.000 1.072 135 A CA -0.296 51.954 52.037 0.355 0.000 0.691 135 A CB 0.917 20.055 19.000 0.231 0.000 1.291 135 A HN 1.669 nan 8.150 nan 0.000 0.404 136 W N 1.469 122.900 121.300 0.219 0.000 2.998 136 W HA 0.577 5.207 4.660 -0.049 0.000 0.335 136 W C 0.257 176.832 176.519 0.095 0.000 1.110 136 W CA 0.882 58.297 57.345 0.117 0.000 1.230 136 W CB 1.747 31.305 29.460 0.163 0.000 1.405 136 W HN 2.016 nan 8.180 nan 0.000 0.493 137 G N 3.308 111.677 108.800 -0.718 0.000 2.342 137 G HA2 -0.238 3.693 3.960 -0.048 0.000 0.220 137 G HA3 -0.238 3.693 3.960 -0.048 0.000 0.220 137 G C 0.360 175.006 174.900 -0.424 0.000 1.243 137 G CA -0.190 44.443 45.100 -0.778 0.000 1.083 137 G HN 0.840 nan 8.290 nan 0.000 0.500 138 R N -0.471 119.800 120.500 -0.382 0.000 2.083 138 R HA -0.036 4.275 4.340 -0.048 0.000 0.237 138 R C 1.946 177.985 176.300 -0.435 0.000 1.137 138 R CA 2.369 58.207 56.100 -0.436 0.000 0.951 138 R CB -0.338 29.625 30.300 -0.562 0.000 0.851 138 R HN 0.703 nan 8.270 nan 0.000 0.434 139 H N -1.128 117.902 119.070 -0.066 0.000 2.505 139 H HA 0.300 4.828 4.556 -0.048 0.000 0.289 139 H C 1.277 176.593 175.328 -0.020 0.000 1.052 139 H CA 0.074 56.101 56.048 -0.035 0.000 1.156 139 H CB 0.851 30.604 29.762 -0.016 0.000 1.507 139 H HN 0.329 nan 8.280 nan 0.000 0.548 140 A N 1.075 123.913 122.820 0.030 0.000 1.892 140 A HA -0.219 4.072 4.320 -0.048 0.000 0.218 140 A C 2.123 179.739 177.584 0.053 0.000 1.188 140 A CA 1.656 53.724 52.037 0.051 0.000 0.631 140 A CB -0.050 18.958 19.000 0.012 0.000 0.822 140 A HN 0.387 nan 8.150 nan 0.000 0.447 141 E N -0.711 119.505 120.200 0.028 0.000 2.047 141 E HA -0.202 4.119 4.350 -0.048 0.000 0.191 141 E C 2.063 178.686 176.600 0.038 0.000 0.987 141 E CA 1.247 57.664 56.400 0.029 0.000 0.799 141 E CB -0.368 29.339 29.700 0.011 0.000 0.752 141 E HN 0.847 nan 8.360 nan 0.000 0.449 142 E N 0.833 121.064 120.200 0.051 0.000 2.085 142 E HA -0.180 4.141 4.350 -0.048 0.000 0.194 142 E C 2.183 178.795 176.600 0.020 0.000 0.994 142 E CA 0.829 57.253 56.400 0.039 0.000 0.801 142 E CB -0.060 29.676 29.700 0.060 0.000 0.743 142 E HN 0.193 nan 8.360 nan 0.000 0.453 143 I N 0.627 121.217 120.570 0.033 0.000 2.315 143 I HA -0.197 3.944 4.170 -0.048 0.000 0.248 143 I C 2.457 178.568 176.117 -0.009 0.000 1.117 143 I CA 1.595 62.895 61.300 -0.001 0.000 1.404 143 I CB -0.185 37.825 38.000 0.017 0.000 1.071 143 I HN 0.272 nan 8.210 nan 0.000 0.419 144 T N -2.444 112.131 114.554 0.034 0.000 3.081 144 T HA 0.156 4.478 4.350 -0.048 0.000 0.250 144 T C 0.666 175.397 174.700 0.052 0.000 1.100 144 T CA -0.118 62.017 62.100 0.058 0.000 1.038 144 T CB -0.252 68.677 68.868 0.102 0.000 0.962 144 T HN 0.044 nan 8.240 nan 0.000 0.516 145 V N 2.366 122.299 119.914 0.033 0.000 2.732 145 V HA 0.313 4.405 4.120 -0.048 0.000 0.297 145 V C 0.072 176.177 176.094 0.019 0.000 1.060 145 V CA -0.206 62.111 62.300 0.029 0.000 1.038 145 V CB -0.073 31.762 31.823 0.021 0.000 1.003 145 V HN 0.812 nan 8.190 nan 0.000 0.481 146 N N 2.397 121.110 118.700 0.021 0.000 2.747 146 N HA -0.195 4.516 4.740 -0.048 0.000 0.249 146 N C 0.123 175.639 175.510 0.010 0.000 1.107 146 N CA 0.942 53.998 53.050 0.010 0.000 0.707 146 N CB -0.828 37.660 38.487 0.002 0.000 1.054 146 N HN 0.877 nan 8.380 nan 0.000 0.555 147 Q N 0.986 120.801 119.800 0.025 0.000 2.300 147 Q HA 0.184 4.495 4.340 -0.048 0.000 0.280 147 Q C 0.006 176.031 176.000 0.041 0.000 1.033 147 Q CA 0.212 56.037 55.803 0.036 0.000 0.903 147 Q CB 0.710 29.495 28.738 0.078 0.000 1.195 147 Q HN 0.275 nan 8.270 nan 0.000 0.386 148 S N 2.963 118.684 115.700 0.035 0.000 2.580 148 S HA 0.067 4.508 4.470 -0.048 0.000 0.274 148 S C 0.814 175.455 174.600 0.067 0.000 1.329 148 S CA -0.692 57.524 58.200 0.026 0.000 1.036 148 S CB 0.747 63.960 63.200 0.021 0.000 0.919 148 S HN 0.705 nan 8.310 nan 0.000 0.515 149 L N 4.864 126.055 121.223 -0.053 0.000 1.988 149 L HA 0.141 4.452 4.340 -0.048 0.000 0.207 149 L C 1.565 178.398 176.870 -0.061 0.000 1.071 149 L CA 1.671 56.356 54.840 -0.258 0.000 0.744 149 L CB -0.897 40.797 42.059 -0.609 0.000 0.893 149 L HN 0.664 nan 8.230 nan 0.000 0.433 153 L N 2.596 123.813 121.223 -0.010 0.000 2.872 153 L HA 0.576 4.888 4.340 -0.048 0.000 0.245 153 L C 1.305 178.206 176.870 0.052 0.000 1.211 153 L CA 0.011 54.822 54.840 -0.049 0.000 1.013 153 L CB 0.291 42.145 42.059 -0.343 0.000 1.326 153 L HN 0.517 nan 8.230 nan 0.000 0.525 154 G N -0.453 108.387 108.800 0.067 0.000 2.882 154 G HA2 0.105 4.036 3.960 -0.048 0.000 0.164 154 G HA3 0.105 4.036 3.960 -0.048 0.000 0.164 154 G C 0.686 175.579 174.900 -0.011 0.000 1.429 154 G CA -0.169 44.961 45.100 0.050 0.000 1.059 154 G HN 0.072 nan 8.290 nan 0.000 0.581 155 E N 0.304 120.491 120.200 -0.022 0.000 2.347 155 E HA -0.040 4.282 4.350 -0.048 0.000 0.196 155 E C 1.617 178.190 176.600 -0.044 0.000 1.008 155 E CA 0.621 56.990 56.400 -0.051 0.000 0.852 155 E CB 0.269 29.940 29.700 -0.049 0.000 0.783 155 E HN 0.617 nan 8.360 nan 0.000 0.505 156 E N 0.803 120.986 120.200 -0.029 0.000 2.476 156 E HA 0.036 4.357 4.350 -0.048 0.000 0.196 156 E C 0.446 177.021 176.600 -0.042 0.000 1.029 156 E CA -0.196 56.187 56.400 -0.029 0.000 0.896 156 E CB 0.606 30.298 29.700 -0.013 0.000 1.012 156 E HN 0.019 nan 8.360 nan 0.000 0.475 157 S N 0.354 116.017 115.700 -0.061 0.000 2.669 157 S HA 0.216 4.657 4.470 -0.048 0.000 0.270 157 S C -1.956 172.523 174.600 -0.201 0.000 1.225 157 S CA -1.351 56.785 58.200 -0.107 0.000 0.991 157 S CB 1.553 64.697 63.200 -0.093 0.000 0.987 157 S HN -0.278 nan 8.310 nan 0.000 0.552 158 P HA -0.057 nan 4.420 nan 0.000 0.218 158 P C 1.328 178.357 177.300 -0.452 0.000 1.146 158 P CA 1.024 63.830 63.100 -0.491 0.000 0.813 158 P CB -0.099 31.047 31.700 -0.923 0.000 0.778 159 L N -1.277 119.683 121.223 -0.439 0.000 2.083 159 L HA -0.151 4.160 4.340 -0.048 0.000 0.209 159 L C 2.648 179.472 176.870 -0.076 0.000 1.083 159 L CA 1.277 56.001 54.840 -0.193 0.000 0.752 159 L CB -0.576 41.439 42.059 -0.073 0.000 0.899 159 L HN -0.094 nan 8.230 nan 0.000 0.433 160 R N 0.933 121.377 120.500 -0.092 0.000 2.115 160 R HA -0.114 4.197 4.340 -0.048 0.000 0.230 160 R C 2.078 178.373 176.300 -0.009 0.000 1.111 160 R CA 1.460 57.526 56.100 -0.057 0.000 0.976 160 R CB -0.164 30.084 30.300 -0.087 0.000 0.870 160 R HN 0.218 nan 8.270 nan 0.000 0.445 161 K N -0.295 120.070 120.400 -0.059 0.000 2.155 161 K HA 0.006 4.297 4.320 -0.048 0.000 0.203 161 K C 1.980 178.559 176.600 -0.036 0.000 1.052 161 K CA 1.456 57.712 56.287 -0.051 0.000 0.948 161 K CB -0.097 32.358 32.500 -0.075 0.000 0.728 161 K HN 0.189 nan 8.250 nan 0.000 0.448 162 I N 0.002 120.553 120.570 -0.032 0.000 2.252 162 I HA -0.297 3.845 4.170 -0.048 0.000 0.245 162 I C 2.242 178.370 176.117 0.018 0.000 1.102 162 I CA 1.197 62.492 61.300 -0.009 0.000 1.385 162 I CB -0.281 37.714 38.000 -0.007 0.000 1.064 162 I HN 0.127 nan 8.210 nan 0.000 0.414 163 Y N 2.043 122.299 120.300 -0.073 0.000 2.081 163 Y HA -0.368 4.153 4.550 -0.048 0.000 0.280 163 Y C 2.272 178.132 175.900 -0.066 0.000 1.163 163 Y CA 2.040 60.100 58.100 -0.067 0.000 1.135 163 Y CB -0.169 38.257 38.460 -0.057 0.000 0.970 163 Y HN 0.199 nan 8.280 nan 0.000 0.498 164 D N 0.131 120.633 120.400 0.169 0.000 2.178 164 D HA -0.159 4.452 4.640 -0.048 0.000 0.201 164 D C 1.920 178.198 176.300 -0.037 0.000 0.980 164 D CA 1.399 55.444 54.000 0.075 0.000 0.842 164 D CB -0.322 40.501 40.800 0.038 0.000 0.948 164 D HN 0.411 nan 8.370 nan 0.000 0.472 165 L N 0.145 121.327 121.223 -0.067 0.000 2.610 165 L HA -0.035 4.276 4.340 -0.048 0.000 0.232 165 L C 0.261 177.082 176.870 -0.082 0.000 1.149 165 L CA 0.047 54.829 54.840 -0.096 0.000 0.872 165 L CB -0.169 41.817 42.059 -0.122 0.000 0.992 165 L HN -0.059 nan 8.230 nan 0.000 0.447 166 D N 0.405 120.722 120.400 -0.138 0.000 2.723 166 D HA -0.140 4.471 4.640 -0.048 0.000 0.236 166 D C 0.778 176.964 176.300 -0.190 0.000 1.138 166 D CA 0.744 54.621 54.000 -0.205 0.000 0.676 166 D CB -0.703 39.997 40.800 -0.167 0.000 1.069 166 D HN 0.396 nan 8.370 nan 0.000 0.430 167 G N -0.878 107.849 108.800 -0.121 0.000 2.631 167 G HA2 0.419 4.351 3.960 -0.048 0.000 0.271 167 G HA3 0.419 4.351 3.960 -0.048 0.000 0.271 167 G C -0.278 174.532 174.900 -0.150 0.000 1.302 167 G CA -0.414 44.679 45.100 -0.011 0.000 1.002 167 G HN 0.251 nan 8.290 nan 0.000 0.519 168 Y N -1.746 118.549 120.300 -0.009 0.000 2.549 168 Y HA 0.582 5.103 4.550 -0.048 0.000 0.339 168 Y C 0.355 176.257 175.900 0.003 0.000 1.053 168 Y CA -0.686 57.411 58.100 -0.005 0.000 1.105 168 Y CB 2.280 40.739 38.460 -0.003 0.000 1.258 168 Y HN 0.216 nan 8.280 nan 0.000 0.478 169 I N 3.135 123.801 120.570 0.161 0.000 2.406 169 I HA 0.289 4.431 4.170 -0.048 0.000 0.290 169 I C -1.387 174.790 176.117 0.099 0.000 0.999 169 I CA -0.823 60.545 61.300 0.113 0.000 1.124 169 I CB 1.742 39.777 38.000 0.059 0.000 1.289 169 I HN 0.264 nan 8.210 nan 0.000 0.441 170 L N 8.190 129.457 121.223 0.074 0.000 2.305 170 L HA 0.578 4.890 4.340 -0.048 0.000 0.284 170 L C -1.301 175.589 176.870 0.033 0.000 1.013 170 L CA -0.149 54.708 54.840 0.030 0.000 0.819 170 L CB 1.079 43.130 42.059 -0.014 0.000 1.227 170 L HN 0.444 nan 8.230 nan 0.000 0.417 171 L N 6.872 128.094 121.223 -0.001 0.000 2.305 171 L HA 0.517 4.828 4.340 -0.048 0.000 0.284 171 L C -0.635 176.223 176.870 -0.019 0.000 1.013 171 L CA -0.453 54.380 54.840 -0.012 0.000 0.819 171 L CB 1.547 43.547 42.059 -0.099 0.000 1.227 171 L HN 0.577 nan 8.230 nan 0.000 0.417 172 I N 3.187 123.750 120.570 -0.011 0.000 2.371 172 I HA 0.313 4.454 4.170 -0.048 0.000 0.282 172 I C 1.032 177.141 176.117 -0.014 0.000 1.031 172 I CA -0.214 61.074 61.300 -0.021 0.000 1.180 172 I CB 1.354 39.332 38.000 -0.035 0.000 1.336 172 I HN 0.913 nan 8.210 nan 0.000 0.467 173 G N 4.637 113.431 108.800 -0.010 0.000 2.153 173 G HA2 -0.205 3.726 3.960 -0.048 0.000 0.252 173 G HA3 -0.205 3.726 3.960 -0.048 0.000 0.252 173 G C 0.047 174.948 174.900 0.001 0.000 0.994 173 G CA 0.397 45.495 45.100 -0.004 0.000 0.698 173 G HN 0.718 nan 8.290 nan 0.000 0.521 174 V N -3.084 116.828 119.914 -0.004 0.000 3.102 174 V HA 1.046 5.138 4.120 -0.048 0.000 0.312 174 V C 0.680 176.763 176.094 -0.019 0.000 1.135 174 V CA -0.049 62.249 62.300 -0.004 0.000 1.022 174 V CB 1.722 33.544 31.823 -0.000 0.000 1.056 174 V HN 1.208 nan 8.190 nan 0.000 0.436 175 G N -0.505 108.294 108.800 -0.001 0.000 2.642 175 G HA2 0.441 4.373 3.960 -0.048 0.000 0.291 175 G HA3 0.441 4.373 3.960 -0.048 0.000 0.291 175 G C -0.253 174.638 174.900 -0.015 0.000 1.345 175 G CA -0.484 44.633 45.100 0.028 0.000 1.043 175 G HN 0.796 nan 8.290 nan 0.000 0.528 176 Y N 0.297 120.594 120.300 -0.005 0.000 2.403 176 Y HA -0.114 4.408 4.550 -0.047 0.000 0.291 176 Y C 2.745 178.698 175.900 0.088 0.000 1.143 176 Y CA 1.520 59.616 58.100 -0.007 0.000 1.257 176 Y CB 0.260 38.704 38.460 -0.028 0.000 0.984 176 Y HN 0.536 nan 8.280 nan 0.000 0.550 177 D N -1.514 119.014 120.400 0.213 0.000 2.310 177 D HA -0.112 4.499 4.640 -0.048 0.000 0.212 177 D C 1.389 177.739 176.300 0.083 0.000 0.965 177 D CA 1.084 55.175 54.000 0.153 0.000 0.879 177 D CB -0.361 40.471 40.800 0.053 0.000 0.921 177 D HN 0.192 nan 8.370 nan 0.000 0.510 178 S N -0.087 115.614 115.700 0.001 0.000 2.556 178 S HA -0.014 4.427 4.470 -0.048 0.000 0.216 178 S C 0.685 175.074 174.600 -0.352 0.000 0.970 178 S CA -0.527 57.614 58.200 -0.098 0.000 0.912 178 S CB -0.229 62.922 63.200 -0.082 0.000 0.790 178 S HN 0.179 nan 8.310 nan 0.000 0.504 179 N N 2.678 121.221 118.700 -0.262 0.000 2.739 179 N HA 0.113 4.825 4.740 -0.048 0.000 0.266 179 N C 0.766 176.150 175.510 -0.210 0.000 1.168 179 N CA 0.167 52.967 53.050 -0.417 0.000 1.055 179 N CB 0.121 38.416 38.487 -0.320 0.000 1.393 179 N HN 0.071 nan 8.380 nan 0.000 0.514 180 T N -0.006 114.448 114.554 -0.168 0.000 2.737 180 T HA -0.156 4.165 4.350 -0.048 0.000 0.269 180 T C 1.805 176.622 174.700 0.195 0.000 1.040 180 T CA 1.468 63.691 62.100 0.206 0.000 1.142 180 T CB -0.017 69.058 68.868 0.346 0.000 0.861 180 T HN 0.396 nan 8.240 nan 0.000 0.456 181 S N 0.736 116.495 115.700 0.099 0.000 2.402 181 S HA -0.098 4.343 4.470 -0.048 0.000 0.233 181 S C 2.160 176.725 174.600 -0.058 0.000 1.030 181 S CA 0.755 58.989 58.200 0.057 0.000 1.003 181 S CB -0.462 62.761 63.200 0.039 0.000 0.813 181 S HN 0.363 nan 8.310 nan 0.000 0.477 182 V N 1.665 121.411 119.914 -0.281 0.000 2.867 182 V HA -0.142 3.950 4.120 -0.048 0.000 0.260 182 V C 1.980 177.906 176.094 -0.280 0.000 1.099 182 V CA 1.248 63.238 62.300 -0.518 0.000 1.122 182 V CB -0.870 30.206 31.823 -1.245 0.000 0.708 182 V HN 0.570 nan 8.190 nan 0.000 0.490 183 H N -0.737 118.389 119.070 0.094 0.000 2.456 183 H HA -0.101 4.426 4.556 -0.048 0.000 0.296 183 H C 2.181 177.606 175.328 0.162 0.000 1.079 183 H CA 1.539 57.736 56.048 0.249 0.000 1.322 183 H CB -0.016 29.812 29.762 0.110 0.000 1.388 183 H HN 0.345 nan 8.280 nan 0.000 0.538 184 L N 0.825 122.152 121.223 0.174 0.000 2.083 184 L HA -0.125 4.186 4.340 -0.048 0.000 0.209 184 L C 2.265 179.186 176.870 0.085 0.000 1.083 184 L CA 1.284 56.181 54.840 0.095 0.000 0.752 184 L CB -0.740 41.333 42.059 0.024 0.000 0.899 184 L HN 0.010 nan 8.230 nan 0.000 0.433 185 S N -0.542 115.220 115.700 0.105 0.000 2.370 185 S HA -0.221 4.221 4.470 -0.048 0.000 0.226 185 S C 1.835 176.561 174.600 0.211 0.000 1.033 185 S CA 1.500 59.810 58.200 0.183 0.000 1.011 185 S CB -0.288 63.050 63.200 0.229 0.000 0.852 185 S HN 0.536 nan 8.310 nan 0.000 0.457 186 E N 0.392 120.674 120.200 0.137 0.000 2.051 186 E HA -0.121 4.200 4.350 -0.048 0.000 0.192 186 E C 2.144 178.721 176.600 -0.038 0.000 0.991 186 E CA 1.221 57.542 56.400 -0.132 0.000 0.799 186 E CB -0.149 29.590 29.700 0.065 0.000 0.748 186 E HN 0.259 nan 8.360 nan 0.000 0.449 187 V N 1.062 121.028 119.914 0.086 0.000 2.255 187 V HA -0.290 3.802 4.120 -0.048 0.000 0.247 187 V C 2.264 178.369 176.094 0.017 0.000 1.051 187 V CA 1.941 64.278 62.300 0.062 0.000 1.018 187 V CB -0.477 31.413 31.823 0.112 0.000 0.641 187 V HN 0.223 nan 8.190 nan 0.000 0.445 188 R N 0.824 121.339 120.500 0.026 0.000 2.120 188 R HA -0.125 4.186 4.340 -0.048 0.000 0.234 188 R C 2.329 178.642 176.300 0.020 0.000 1.123 188 R CA 1.686 57.792 56.100 0.010 0.000 0.975 188 R CB -0.451 29.847 30.300 -0.002 0.000 0.866 188 R HN 0.699 nan 8.270 nan 0.000 0.446 189 S N -0.878 114.845 115.700 0.039 0.000 2.558 189 S HA 0.108 4.550 4.470 -0.048 0.000 0.217 189 S C 1.356 175.954 174.600 -0.003 0.000 0.975 189 S CA 0.257 58.487 58.200 0.049 0.000 0.912 189 S CB 0.658 63.951 63.200 0.154 0.000 0.776 189 S HN 0.469 nan 8.310 nan 0.000 0.526 190 G N 1.141 109.919 108.800 -0.036 0.000 2.225 190 G HA2 -0.233 3.698 3.960 -0.048 0.000 0.267 190 G HA3 -0.233 3.698 3.960 -0.048 0.000 0.267 190 G C 0.804 175.649 174.900 -0.092 0.000 1.024 190 G CA 0.211 45.276 45.100 -0.057 0.000 0.784 190 G HN 1.197 nan 8.290 nan 0.000 0.507 191 A N -1.658 121.061 122.820 -0.168 0.000 2.168 191 A HA 0.408 4.699 4.320 -0.048 0.000 0.215 191 A C 1.466 178.932 177.584 -0.196 0.000 1.152 191 A CA 1.553 53.445 52.037 -0.242 0.000 0.716 191 A CB -0.198 18.376 19.000 -0.709 0.000 0.794 191 A HN 1.172 nan 8.150 nan 0.000 0.465 192 C N -0.696 118.500 119.300 -0.173 0.000 2.913 192 C HA 0.637 5.069 4.460 -0.048 0.000 0.322 192 C C -0.190 174.717 174.990 -0.138 0.000 1.292 192 C CA -1.390 57.539 59.018 -0.148 0.000 1.649 192 C CB 1.397 29.026 27.740 -0.185 0.000 2.139 192 C HN 0.461 nan 8.230 nan 0.000 0.475 193 E N 0.775 120.899 120.200 -0.127 0.000 2.349 193 E HA 0.382 4.703 4.350 -0.048 0.000 0.265 193 E C -0.639 175.867 176.600 -0.157 0.000 1.064 193 E CA -0.148 56.184 56.400 -0.114 0.000 0.886 193 E CB 0.628 30.276 29.700 -0.087 0.000 1.036 193 E HN 0.485 nan 8.360 nan 0.000 0.413 194 L N 2.479 123.624 121.223 -0.129 0.000 2.397 194 L HA 0.378 4.689 4.340 -0.048 0.000 0.271 194 L C 0.565 177.351 176.870 -0.139 0.000 1.148 194 L CA -0.285 54.470 54.840 -0.141 0.000 0.825 194 L CB 0.046 42.050 42.059 -0.092 0.000 1.117 194 L HN 0.410 nan 8.230 nan 0.000 0.456 195 I N -1.381 119.082 120.570 -0.179 0.000 2.828 195 I HA 0.566 4.708 4.170 -0.048 0.000 0.302 195 I C -0.057 175.973 176.117 -0.145 0.000 1.101 195 I CA -1.125 60.073 61.300 -0.171 0.000 1.031 195 I CB 1.749 39.542 38.000 -0.345 0.000 1.231 195 I HN 0.479 nan 8.210 nan 0.000 0.427 196 K N 4.256 124.627 120.400 -0.048 0.000 2.378 196 K HA 0.605 4.896 4.320 -0.048 0.000 0.288 196 K C -0.381 176.197 176.600 -0.037 0.000 1.057 196 K CA 0.076 56.339 56.287 -0.041 0.000 0.971 196 K CB 0.007 32.519 32.500 0.020 0.000 0.975 196 K HN 0.826 nan 8.250 nan 0.000 0.475 197 V N -1.061 118.680 119.914 -0.287 0.000 3.158 197 V HA 1.014 5.105 4.120 -0.048 0.000 0.315 197 V C 0.340 176.114 176.094 -0.533 0.000 1.148 197 V CA -0.286 61.782 62.300 -0.387 0.000 1.042 197 V CB 1.971 33.421 31.823 -0.623 0.000 1.101 197 V HN 1.167 nan 8.190 nan 0.000 0.448 198 G N -1.093 107.466 108.800 -0.401 0.000 2.684 198 G HA2 1.000 4.931 3.960 -0.048 0.000 0.290 198 G HA3 1.000 4.931 3.960 -0.048 0.000 0.290 198 G C -1.052 173.442 174.900 -0.676 0.000 1.425 198 G CA -0.299 44.471 45.100 -0.549 0.000 0.822 198 G HN 2.004 nan 8.290 nan 0.000 0.482 199 A N 0.245 122.357 122.820 -1.180 0.000 2.590 199 A HA 0.870 5.161 4.320 -0.048 0.000 0.294 199 A C -3.316 173.905 177.584 -0.605 0.000 1.046 199 A CA -1.005 50.614 52.037 -0.696 0.000 0.684 199 A CB 2.025 20.969 19.000 -0.093 0.000 1.279 199 A HN 0.625 nan 8.150 nan 0.000 0.415 200 P HA 0.655 nan 4.420 nan 0.000 0.296 200 P C -0.691 176.653 177.300 0.074 0.000 1.306 200 P CA -0.084 63.089 63.100 0.122 0.000 0.818 200 P CB 0.923 32.822 31.700 0.332 0.000 0.969 201 I N 0.364 120.962 120.570 0.047 0.000 3.145 201 I HA 0.583 4.724 4.170 -0.048 0.000 0.313 201 I C -0.936 175.220 176.117 0.065 0.000 1.122 201 I CA -1.758 59.572 61.300 0.050 0.000 0.987 201 I CB 2.303 40.278 38.000 -0.042 0.000 1.236 201 I HN -0.002 nan 8.210 nan 0.000 0.453 202 I N 2.460 123.071 120.570 0.069 0.000 2.312 202 I HA 0.351 4.493 4.170 -0.048 0.000 0.290 202 I C -0.275 175.866 176.117 0.039 0.000 1.008 202 I CA -0.152 61.182 61.300 0.058 0.000 1.226 202 I CB 1.068 39.106 38.000 0.063 0.000 1.371 202 I HN 0.672 nan 8.210 nan 0.000 0.468 203 E N 5.392 125.611 120.200 0.032 0.000 2.073 203 E HA 0.133 4.454 4.350 -0.048 0.000 0.269 203 E C -0.195 176.420 176.600 0.024 0.000 0.917 203 E CA -0.602 55.811 56.400 0.022 0.000 0.757 203 E CB 0.665 30.376 29.700 0.018 0.000 1.111 203 E HN 0.447 nan 8.360 nan 0.000 0.410 204 N N 2.811 121.524 118.700 0.021 0.000 2.652 204 N HA -0.269 4.443 4.740 -0.048 0.000 0.281 204 N C 0.772 176.295 175.510 0.022 0.000 1.084 204 N CA 1.368 54.429 53.050 0.019 0.000 0.775 204 N CB -1.019 37.476 38.487 0.014 0.000 0.923 204 N HN 0.935 nan 8.380 nan 0.000 0.558 205 G N -0.103 108.713 108.800 0.026 0.000 2.257 205 G HA2 -0.330 3.601 3.960 -0.048 0.000 0.267 205 G HA3 -0.330 3.601 3.960 -0.048 0.000 0.267 205 G C -0.180 174.740 174.900 0.032 0.000 0.984 205 G CA 0.844 45.961 45.100 0.028 0.000 0.626 205 G HN 0.606 nan 8.290 nan 0.000 0.540 206 E N 0.328 120.549 120.200 0.035 0.000 2.191 206 E HA 0.424 4.745 4.350 -0.048 0.000 0.278 206 E C 0.526 177.158 176.600 0.052 0.000 0.972 206 E CA -0.882 55.543 56.400 0.041 0.000 0.804 206 E CB 1.225 30.948 29.700 0.038 0.000 1.110 206 E HN 0.482 nan 8.360 nan 0.000 0.394 207 R N 1.961 122.498 120.500 0.062 0.000 2.442 207 R HA 0.264 4.575 4.340 -0.048 0.000 0.291 207 R C -0.903 175.456 176.300 0.098 0.000 1.069 207 R CA -0.056 56.094 56.100 0.084 0.000 1.022 207 R CB 0.356 30.711 30.300 0.092 0.000 0.976 207 R HN 0.193 nan 8.270 nan 0.000 0.443 208 V N 5.689 125.668 119.914 0.109 0.000 2.709 208 V HA 0.238 4.329 4.120 -0.048 0.000 0.308 208 V C -0.524 175.680 176.094 0.183 0.000 1.062 208 V CA -1.023 61.355 62.300 0.129 0.000 0.901 208 V CB 1.820 33.689 31.823 0.076 0.000 1.003 208 V HN 0.798 nan 8.190 nan 0.000 0.425 209 W N 5.155 126.485 121.300 0.051 0.000 2.388 209 W HA 0.476 5.107 4.660 -0.049 0.000 0.308 209 W C -0.443 176.120 176.519 0.074 0.000 1.263 209 W CA -0.477 56.906 57.345 0.063 0.000 1.286 209 W CB 1.138 30.629 29.460 0.052 0.000 1.294 209 W HN 0.501 nan 8.180 nan 0.000 0.493 210 K N 5.015 125.146 120.400 -0.449 0.000 2.213 210 K HA 0.204 4.495 4.320 -0.048 0.000 0.270 210 K C -0.605 175.820 176.600 -0.292 0.000 1.002 210 K CA -0.200 55.937 56.287 -0.250 0.000 0.868 210 K CB 0.975 33.370 32.500 -0.174 0.000 1.093 210 K HN 0.446 nan 8.250 nan 0.000 0.454 211 E N 4.256 124.417 120.200 -0.064 0.000 2.227 211 E HA 0.389 4.711 4.350 -0.048 0.000 0.282 211 E C -0.569 176.132 176.600 0.167 0.000 1.015 211 E CA -0.527 55.880 56.400 0.012 0.000 0.823 211 E CB 0.701 30.443 29.700 0.070 0.000 1.081 211 E HN 0.528 nan 8.360 nan 0.000 0.396 212 F N -0.970 118.934 119.950 -0.078 0.000 2.789 212 F HA 0.680 5.178 4.527 -0.048 0.000 0.319 212 F C -1.409 174.380 175.800 -0.018 0.000 1.168 212 F CA -1.291 56.682 58.000 -0.045 0.000 0.934 212 F CB 0.739 39.705 39.000 -0.057 0.000 1.375 212 F HN 0.093 nan 8.300 nan 0.000 0.480 213 V N 1.061 121.043 119.914 0.112 0.000 2.581 213 V HA 0.615 4.706 4.120 -0.048 0.000 0.303 213 V C -1.154 174.969 176.094 0.048 0.000 1.041 213 V CA -0.150 62.142 62.300 -0.013 0.000 0.907 213 V CB 1.500 33.337 31.823 0.022 0.000 0.994 213 V HN 0.840 nan 8.190 nan 0.000 0.442 217 Y N 1.082 121.326 120.300 -0.093 0.000 2.511 217 Y HA 0.388 4.910 4.550 -0.047 0.000 0.332 217 Y C 0.918 176.810 175.900 -0.013 0.000 1.177 217 Y CA 0.151 58.223 58.100 -0.047 0.000 1.422 217 Y CB 0.653 38.953 38.460 -0.266 0.000 1.271 217 Y HN 0.126 nan 8.280 nan 0.000 0.550 218 D N 0.433 120.955 120.400 0.203 0.000 2.478 218 D HA 0.150 4.761 4.640 -0.048 0.000 0.240 218 D C -0.019 176.156 176.300 -0.209 0.000 1.364 218 D CA -0.517 53.498 54.000 0.025 0.000 0.987 218 D CB 0.961 41.764 40.800 0.004 0.000 1.328 218 D HN 0.415 nan 8.370 nan 0.000 0.584 219 S N 2.222 117.646 115.700 -0.459 0.000 2.607 219 S HA -0.060 4.382 4.470 -0.048 0.000 0.224 219 S C 1.408 175.602 174.600 -0.677 0.000 0.969 219 S CA 0.286 57.704 58.200 -1.303 0.000 0.927 219 S CB 0.104 62.782 63.200 -0.870 0.000 0.772 219 S HN 0.483 nan 8.310 nan 0.000 0.533 220 D N 2.914 123.157 120.400 -0.262 0.000 2.303 220 D HA -0.247 4.365 4.640 -0.048 0.000 0.190 220 D C 1.653 177.961 176.300 0.012 0.000 1.011 220 D CA 1.737 55.700 54.000 -0.061 0.000 0.860 220 D CB -0.098 40.717 40.800 0.025 0.000 0.961 220 D HN 0.241 nan 8.370 nan 0.000 0.453 221 K N -0.576 119.901 120.400 0.128 0.000 2.487 221 K HA -0.001 4.290 4.320 -0.048 0.000 0.192 221 K C 1.797 178.437 176.600 0.066 0.000 1.027 221 K CA -0.093 56.275 56.287 0.135 0.000 1.054 221 K CB -0.172 32.489 32.500 0.268 0.000 0.824 221 K HN 0.285 nan 8.250 nan 0.000 0.510 222 F N 1.020 120.906 119.950 -0.107 0.000 2.126 222 F HA -0.181 4.317 4.527 -0.049 0.000 0.299 222 F C 2.355 178.053 175.800 -0.171 0.000 1.096 222 F CA 0.449 58.362 58.000 -0.146 0.000 1.255 222 F CB -1.327 37.641 39.000 -0.052 0.000 0.997 222 F HN -0.257 nan 8.300 nan 0.000 0.479 223 V N 0.056 120.031 119.914 0.100 0.000 2.287 223 V HA -0.307 3.784 4.120 -0.048 0.000 0.248 223 V C 2.387 178.401 176.094 -0.133 0.000 1.053 223 V CA 2.200 64.505 62.300 0.008 0.000 1.027 223 V CB -0.755 31.090 31.823 0.038 0.000 0.646 223 V HN 0.332 nan 8.190 nan 0.000 0.447 224 E N 0.000 120.121 120.200 -0.132 0.000 2.110 224 E HA -0.223 4.098 4.350 -0.048 0.000 0.193 224 E C 2.184 178.573 176.600 -0.352 0.000 0.988 224 E CA 1.590 57.894 56.400 -0.161 0.000 0.804 224 E CB -0.170 29.503 29.700 -0.046 0.000 0.745 224 E HN 0.633 nan 8.360 nan 0.000 0.458 225 I N 0.579 120.770 120.570 -0.631 0.000 2.226 225 I HA -0.183 3.958 4.170 -0.048 0.000 0.245 225 I C 2.516 178.347 176.117 -0.477 0.000 1.100 225 I CA 1.180 62.008 61.300 -0.786 0.000 1.374 225 I CB -0.446 37.005 38.000 -0.916 0.000 1.057 225 I HN 0.237 nan 8.210 nan 0.000 0.413 226 G N 0.351 108.746 108.800 -0.674 0.000 2.408 226 G HA2 -0.153 3.778 3.960 -0.048 0.000 0.217 226 G HA3 -0.153 3.778 3.960 -0.048 0.000 0.217 226 G C 1.705 176.226 174.900 -0.632 0.000 1.150 226 G CA 0.735 45.106 45.100 -1.214 0.000 0.776 226 G HN 0.226 nan 8.290 nan 0.000 0.542 227 V N 0.618 120.300 119.914 -0.386 0.000 2.237 227 V HA -0.202 3.890 4.120 -0.048 0.000 0.245 227 V C 2.576 178.574 176.094 -0.161 0.000 1.046 227 V CA 2.347 64.524 62.300 -0.205 0.000 1.007 227 V CB -0.533 31.224 31.823 -0.110 0.000 0.638 227 V HN 0.525 nan 8.190 nan 0.000 0.445 228 E N -0.620 119.524 120.200 -0.092 0.000 2.077 228 E HA -0.264 4.057 4.350 -0.048 0.000 0.193 228 E C 2.074 178.567 176.600 -0.179 0.000 0.989 228 E CA 1.531 57.945 56.400 0.023 0.000 0.800 228 E CB -0.195 29.687 29.700 0.303 0.000 0.746 228 E HN 0.534 nan 8.360 nan 0.000 0.452 229 F N 2.043 121.614 119.950 -0.632 0.000 2.095 229 F HA -0.166 4.332 4.527 -0.048 0.000 0.298 229 F C 1.781 177.241 175.800 -0.566 0.000 1.104 229 F CA 1.798 59.138 58.000 -1.100 0.000 1.232 229 F CB -0.179 38.228 39.000 -0.988 0.000 0.987 229 F HN 0.003 nan 8.300 nan 0.000 0.475 230 E N -0.418 119.444 120.200 -0.564 0.000 2.409 230 E HA -0.202 4.119 4.350 -0.048 0.000 0.198 230 E C 1.973 178.342 176.600 -0.385 0.000 1.024 230 E CA 0.660 56.755 56.400 -0.508 0.000 0.861 230 E CB -0.214 29.342 29.700 -0.239 0.000 0.788 230 E HN 0.640 nan 8.360 nan 0.000 0.521 231 Q N 0.107 119.721 119.800 -0.310 0.000 2.364 231 Q HA -0.112 4.199 4.340 -0.048 0.000 0.207 231 Q C 2.205 178.084 176.000 -0.203 0.000 0.970 231 Q CA 1.410 57.097 55.803 -0.194 0.000 0.888 231 Q CB -0.112 28.564 28.738 -0.103 0.000 0.951 231 Q HN 0.179 nan 8.270 nan 0.000 0.469 232 K N 0.424 120.635 120.400 -0.315 0.000 2.487 232 K HA 0.133 4.425 4.320 -0.048 0.000 0.192 232 K C 1.168 177.607 176.600 -0.269 0.000 1.027 232 K CA 0.719 56.850 56.287 -0.260 0.000 1.054 232 K CB -0.749 31.588 32.500 -0.272 0.000 0.824 232 K HN 0.427 nan 8.250 nan 0.000 0.510 233 G N 0.810 109.425 108.800 -0.308 0.000 2.249 233 G HA2 -0.267 3.664 3.960 -0.048 0.000 0.273 233 G HA3 -0.267 3.664 3.960 -0.048 0.000 0.273 233 G C 0.661 175.443 174.900 -0.196 0.000 1.036 233 G CA 1.128 46.098 45.100 -0.217 0.000 0.824 233 G HN 1.197 nan 8.290 nan 0.000 0.504 234 T N -2.971 111.412 114.554 -0.285 0.000 3.243 234 T HA 0.559 4.881 4.350 -0.048 0.000 0.264 234 T C 0.206 174.855 174.700 -0.085 0.000 1.000 234 T CA 0.091 62.097 62.100 -0.157 0.000 0.901 234 T CB 1.210 70.010 68.868 -0.113 0.000 1.083 234 T HN 0.600 nan 8.240 nan 0.000 0.559 235 V N 1.967 121.819 119.914 -0.102 0.000 2.409 235 V HA 0.408 4.499 4.120 -0.048 0.000 0.291 235 V C 0.499 176.596 176.094 0.005 0.000 1.020 235 V CA -0.693 61.609 62.300 0.004 0.000 0.848 235 V CB 1.478 33.319 31.823 0.030 0.000 0.990 235 V HN 0.442 nan 8.190 nan 0.000 0.430 239 K N 0.139 120.534 120.400 -0.008 0.000 2.164 239 K HA 0.581 4.872 4.320 -0.048 0.000 0.258 239 K C -0.776 175.816 176.600 -0.014 0.000 0.951 239 K CA -0.744 55.538 56.287 -0.008 0.000 0.844 239 K CB 2.620 35.117 32.500 -0.004 0.000 1.099 239 K HN 0.337 nan 8.250 nan 0.000 0.435 240 I N 2.495 123.055 120.570 -0.016 0.000 2.371 240 I HA 0.153 4.295 4.170 -0.048 0.000 0.282 240 I C 0.925 177.033 176.117 -0.016 0.000 1.031 240 I CA 0.151 61.438 61.300 -0.022 0.000 1.180 240 I CB 1.045 39.024 38.000 -0.034 0.000 1.336 240 I HN 0.975 nan 8.210 nan 0.000 0.467 241 G N 5.948 114.742 108.800 -0.009 0.000 2.622 241 G HA2 -0.368 3.564 3.960 -0.048 0.000 0.307 241 G HA3 -0.368 3.564 3.960 -0.048 0.000 0.307 241 G C 0.810 175.714 174.900 0.006 0.000 1.226 241 G CA 0.543 45.645 45.100 0.002 0.000 0.997 241 G HN 0.569 nan 8.290 nan 0.000 0.551 242 N N 1.891 120.598 118.700 0.012 0.000 2.457 242 N HA 0.283 4.994 4.740 -0.048 0.000 0.180 242 N C 1.236 176.750 175.510 0.007 0.000 1.050 242 N CA 1.145 54.203 53.050 0.013 0.000 0.906 242 N CB -0.395 38.105 38.487 0.021 0.000 0.968 242 N HN 1.024 nan 8.380 nan 0.000 0.445 243 A N 1.065 123.885 122.820 0.001 0.000 2.450 243 A HA 0.467 4.759 4.320 -0.048 0.000 0.255 243 A C 0.654 178.237 177.584 -0.003 0.000 1.096 243 A CA -0.408 51.627 52.037 -0.002 0.000 0.778 243 A CB -0.123 18.871 19.000 -0.011 0.000 1.031 243 A HN 0.307 nan 8.150 nan 0.000 0.494 244 K N 1.519 121.920 120.400 0.001 0.000 2.349 244 K HA 0.476 4.767 4.320 -0.048 0.000 0.288 244 K C -0.379 176.220 176.600 -0.001 0.000 1.058 244 K CA -0.150 56.138 56.287 0.003 0.000 0.953 244 K CB -0.122 32.384 32.500 0.010 0.000 0.997 244 K HN 0.858 nan 8.250 nan 0.000 0.477 245 C N 1.559 120.856 119.300 -0.004 0.000 2.719 245 C HA 0.830 5.261 4.460 -0.048 0.000 0.327 245 C C 0.073 175.060 174.990 -0.004 0.000 1.238 245 C CA -0.950 58.062 59.018 -0.010 0.000 1.727 245 C CB 1.483 29.213 27.740 -0.017 0.000 2.256 245 C HN 0.998 nan 8.230 nan 0.000 0.489 246 R N 0.831 121.325 120.500 -0.010 0.000 2.564 246 R HA 0.726 5.038 4.340 -0.048 0.000 0.284 246 R C -1.365 174.943 176.300 0.013 0.000 1.031 246 R CA -0.488 55.613 56.100 0.003 0.000 0.904 246 R CB 1.741 32.031 30.300 -0.015 0.000 1.199 246 R HN 0.536 nan 8.270 nan 0.000 0.443 250 Q N 1.775 121.438 119.800 -0.228 0.000 2.123 250 Q HA -0.044 4.267 4.340 -0.048 0.000 0.199 250 Q C 1.240 177.154 176.000 -0.144 0.000 0.966 250 Q CA 1.481 57.203 55.803 -0.135 0.000 0.845 250 Q CB 0.298 28.993 28.738 -0.071 0.000 0.907 250 Q HN 0.436 nan 8.270 nan 0.000 0.439 251 R N 0.386 120.721 120.500 -0.276 0.000 2.096 251 R HA -0.136 4.176 4.340 -0.048 0.000 0.235 251 R C 1.782 178.011 176.300 -0.118 0.000 1.127 251 R CA 1.483 57.372 56.100 -0.352 0.000 0.968 251 R CB -0.100 29.808 30.300 -0.653 0.000 0.861 251 R HN 0.284 nan 8.270 nan 0.000 0.440 252 D N 0.731 121.065 120.400 -0.109 0.000 2.092 252 D HA -0.181 4.430 4.640 -0.048 0.000 0.193 252 D C 1.689 177.901 176.300 -0.146 0.000 0.994 252 D CA 1.089 55.087 54.000 -0.004 0.000 0.828 252 D CB -0.154 40.729 40.800 0.138 0.000 0.963 252 D HN 0.103 nan 8.370 nan 0.000 0.450 253 I N -0.082 120.251 120.570 -0.395 0.000 2.406 253 I HA -0.131 4.010 4.170 -0.048 0.000 0.249 253 I C 1.939 177.894 176.117 -0.270 0.000 1.122 253 I CA 0.729 61.592 61.300 -0.729 0.000 1.431 253 I CB -0.031 37.512 38.000 -0.762 0.000 1.087 253 I HN -0.172 nan 8.210 nan 0.000 0.424 254 V N 1.058 120.912 119.914 -0.100 0.000 2.295 254 V HA -0.279 3.812 4.120 -0.048 0.000 0.246 254 V C 2.186 178.332 176.094 0.087 0.000 1.049 254 V CA 2.241 64.559 62.300 0.029 0.000 1.024 254 V CB -0.929 30.997 31.823 0.172 0.000 0.648 254 V HN 0.390 nan 8.190 nan 0.000 0.447 255 D N -0.647 119.834 120.400 0.135 0.000 2.117 255 D HA -0.158 4.453 4.640 -0.048 0.000 0.198 255 D C 1.868 178.240 176.300 0.121 0.000 0.982 255 D CA 1.171 55.257 54.000 0.144 0.000 0.828 255 D CB -0.381 40.514 40.800 0.158 0.000 0.967 255 D HN 0.420 nan 8.370 nan 0.000 0.464 256 F N 1.657 121.599 119.950 -0.014 0.000 2.091 256 F HA -0.156 4.343 4.527 -0.048 0.000 0.299 256 F C 2.284 178.081 175.800 -0.005 0.000 1.103 256 F CA 2.166 60.170 58.000 0.007 0.000 1.228 256 F CB -0.517 38.469 39.000 -0.022 0.000 0.984 256 F HN -0.004 nan 8.300 nan 0.000 0.477 257 G N -1.097 107.728 108.800 0.042 0.000 2.440 257 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.218 257 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.218 257 G C 1.612 176.544 174.900 0.054 0.000 1.154 257 G CA 1.396 46.452 45.100 -0.074 0.000 0.767 257 G HN 0.410 nan 8.290 nan 0.000 0.552 258 T N 0.989 115.608 114.554 0.109 0.000 2.652 258 T HA -0.006 4.315 4.350 -0.048 0.000 0.267 258 T C 2.674 177.437 174.700 0.106 0.000 1.039 258 T CA 2.347 64.544 62.100 0.161 0.000 1.153 258 T CB -0.581 68.343 68.868 0.093 0.000 0.863 258 T HN 0.578 nan 8.240 nan 0.000 0.428 259 E N 0.444 120.642 120.200 -0.004 0.000 2.085 259 E HA -0.192 4.129 4.350 -0.048 0.000 0.194 259 E C 1.664 178.201 176.600 -0.105 0.000 0.994 259 E CA 1.605 57.965 56.400 -0.068 0.000 0.801 259 E CB -1.487 28.142 29.700 -0.119 0.000 0.743 259 E HN 0.785 nan 8.360 nan 0.000 0.453 260 W N -0.197 120.856 121.300 -0.412 0.000 2.333 260 W HA -0.120 4.512 4.660 -0.047 0.000 0.316 260 W C 2.030 178.409 176.519 -0.232 0.000 1.215 260 W CA 2.185 59.270 57.345 -0.433 0.000 1.278 260 W CB -0.379 28.710 29.460 -0.619 0.000 1.154 260 W HN 0.269 nan 8.180 nan 0.000 0.486 261 F N 0.389 120.508 119.950 0.280 0.000 2.171 261 F HA -0.160 4.338 4.527 -0.048 0.000 0.300 261 F C 2.502 178.289 175.800 -0.022 0.000 1.090 261 F CA 1.894 60.006 58.000 0.186 0.000 1.293 261 F CB -1.068 38.061 39.000 0.215 0.000 1.013 261 F HN -0.175 nan 8.300 nan 0.000 0.486 262 R N 0.237 120.812 120.500 0.125 0.000 2.092 262 R HA -0.121 4.190 4.340 -0.048 0.000 0.231 262 R C 2.044 178.311 176.300 -0.054 0.000 1.119 262 R CA 1.205 57.324 56.100 0.032 0.000 0.970 262 R CB -0.319 29.989 30.300 0.013 0.000 0.864 262 R HN 0.264 nan 8.270 nan 0.000 0.440 263 K N 0.696 121.010 120.400 -0.143 0.000 2.283 263 K HA -0.054 4.237 4.320 -0.048 0.000 0.202 263 K C 0.097 176.552 176.600 -0.242 0.000 1.048 263 K CA 0.695 56.857 56.287 -0.208 0.000 0.948 263 K CB 0.009 32.333 32.500 -0.293 0.000 0.742 263 K HN 0.095 nan 8.250 nan 0.000 0.458 264 K N 0.000 120.237 120.400 -0.271 0.000 2.780 264 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 264 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 264 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543