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 3nzj_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.313 176.300 0.022 0.000 1.140 4 M CA 0.000 55.312 55.300 0.020 0.000 0.988 4 M CB 0.000 32.609 32.600 0.015 0.000 1.302 5 T N 2.814 117.382 114.554 0.024 0.000 0.593 5 T HA -0.130 4.220 4.350 -0.000 0.000 0.768 5 T C -0.843 173.883 174.700 0.043 0.000 0.991 5 T CA 1.031 63.147 62.100 0.026 0.000 4.047 5 T CB -0.943 67.934 68.868 0.014 0.000 2.286 5 T HN 0.699 nan 8.240 nan 0.000 0.395 6 D N 2.592 123.027 120.400 0.057 0.000 2.426 6 D HA -0.002 4.638 4.640 -0.000 0.000 0.261 6 D C 1.251 177.601 176.300 0.084 0.000 1.245 6 D CA 0.185 54.246 54.000 0.102 0.000 0.917 6 D CB 0.461 41.313 40.800 0.085 0.000 1.123 6 D HN 0.500 nan 8.370 nan 0.000 0.508 7 R N 3.389 123.933 120.500 0.073 0.000 2.393 7 R HA 0.024 4.364 4.340 -0.000 0.000 0.244 7 R C 0.001 176.250 176.300 -0.085 0.000 0.920 7 R CA -0.234 55.846 56.100 -0.033 0.000 1.076 7 R CB 0.338 30.577 30.300 -0.101 0.000 1.119 7 R HN 0.448 nan 8.270 nan 0.000 0.524 8 Y N 2.207 122.502 120.300 -0.007 0.000 2.736 8 Y HA 0.073 4.623 4.550 -0.000 0.000 0.339 8 Y C 0.522 176.416 175.900 -0.009 0.000 1.301 8 Y CA -0.477 57.617 58.100 -0.009 0.000 1.676 8 Y CB 0.194 38.646 38.460 -0.013 0.000 1.725 8 Y HN -0.022 nan 8.280 nan 0.000 0.466 9 S N 0.368 116.116 115.700 0.080 0.000 2.541 9 S HA 0.838 5.308 4.470 -0.000 0.000 0.283 9 S C 0.158 174.786 174.600 0.046 0.000 1.196 9 S CA -0.249 57.984 58.200 0.055 0.000 1.062 9 S CB 1.988 65.204 63.200 0.027 0.000 1.009 9 S HN 0.613 nan 8.310 nan 0.000 0.502 10 I N 0.181 120.563 120.570 -0.313 0.000 1.291 10 I HA -0.054 4.116 4.170 -0.000 0.000 0.292 10 I C -0.922 174.840 176.117 -0.591 0.000 1.137 10 I CA -0.217 60.763 61.300 -0.534 0.000 2.992 10 I CB -0.757 36.728 38.000 -0.858 0.000 1.839 10 I HN 0.687 nan 8.210 nan 0.000 0.540 11 S N 0.701 116.421 115.700 0.033 0.000 2.533 11 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 11 S C -0.265 174.344 174.600 0.016 0.000 1.143 11 S CA -0.620 57.589 58.200 0.014 0.000 0.891 11 S CB 2.338 65.536 63.200 -0.003 0.000 1.105 11 S HN 0.362 nan 8.310 nan 0.000 0.468 12 L N 1.088 122.308 121.223 -0.005 0.000 2.616 12 L HA 0.205 4.545 4.340 -0.000 0.000 0.229 12 L C 0.992 177.839 176.870 -0.040 0.000 1.110 12 L CA 0.428 55.265 54.840 -0.006 0.000 0.884 12 L CB 0.207 42.254 42.059 -0.020 0.000 1.115 12 L HN 0.582 nan 8.230 nan 0.000 0.481 13 T N -1.503 113.009 114.554 -0.070 0.000 2.121 13 T HA 0.397 4.747 4.350 -0.000 0.000 0.197 13 T C 0.510 175.114 174.700 -0.160 0.000 0.822 13 T CA 0.494 62.517 62.100 -0.127 0.000 1.195 13 T CB 0.704 69.480 68.868 -0.153 0.000 3.009 13 T HN 0.387 nan 8.240 nan 0.000 0.449 14 S N 0.165 116.036 115.700 0.285 0.000 3.118 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.631 14 S C -0.782 173.887 174.600 0.114 0.000 2.944 14 S CA 0.182 58.462 58.200 0.134 0.000 3.398 14 S CB -1.564 61.716 63.200 0.133 0.000 0.312 14 S HN 0.554 nan 8.310 nan 0.000 1.625 15 F N 1.187 121.130 119.950 -0.012 0.000 2.596 15 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 15 F C 0.511 176.305 175.800 -0.008 0.000 1.116 15 F CA 0.064 58.056 58.000 -0.013 0.000 0.957 15 F CB 2.355 41.352 39.000 -0.006 0.000 1.250 15 F HN 0.976 nan 8.300 nan 0.000 0.444 16 S N 1.651 117.453 115.700 0.170 0.000 2.713 16 S HA 0.539 5.009 4.470 -0.000 0.000 0.283 16 S C -2.175 172.488 174.600 0.105 0.000 1.161 16 S CA -1.284 56.978 58.200 0.102 0.000 0.999 16 S CB 1.760 64.997 63.200 0.062 0.000 1.039 16 S HN 0.374 nan 8.310 nan 0.000 0.548 17 P HA -0.111 nan 4.420 nan 0.000 0.217 17 P C 1.440 178.768 177.300 0.047 0.000 1.148 17 P CA 1.586 64.716 63.100 0.051 0.000 0.828 17 P CB -0.138 31.586 31.700 0.040 0.000 0.783 18 S N -2.798 112.935 115.700 0.055 0.000 2.562 18 S HA 0.238 4.708 4.470 -0.000 0.000 0.221 18 S C 1.738 176.376 174.600 0.062 0.000 0.975 18 S CA 0.726 58.956 58.200 0.050 0.000 0.918 18 S CB -0.779 62.450 63.200 0.048 0.000 0.772 18 S HN 0.316 nan 8.310 nan 0.000 0.531 19 G N 1.891 110.749 108.800 0.097 0.000 3.586 19 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.212 19 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.212 19 G C 0.984 176.014 174.900 0.217 0.000 1.411 19 G CA 0.597 45.785 45.100 0.146 0.000 0.898 19 G HN 1.442 nan 8.290 nan 0.000 0.575 20 T N 0.917 115.426 114.554 -0.075 0.000 3.120 20 T HA -0.127 4.223 4.350 -0.000 0.000 0.275 20 T C 1.513 176.167 174.700 -0.076 0.000 1.237 20 T CA 2.217 64.285 62.100 -0.053 0.000 2.854 20 T CB -1.003 67.849 68.868 -0.027 0.000 0.685 20 T HN 1.080 nan 8.240 nan 0.000 0.481 21 K N 0.136 120.561 120.400 0.042 0.000 3.074 21 K HA -0.370 3.950 4.320 -0.000 0.000 0.194 21 K C 2.373 178.993 176.600 0.034 0.000 0.817 21 K CA 2.298 58.605 56.287 0.033 0.000 0.879 21 K CB -1.892 30.624 32.500 0.025 0.000 1.612 21 K HN 0.604 nan 8.250 nan 0.000 0.587 22 G N 0.804 109.402 108.800 -0.337 0.000 2.816 22 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.229 22 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.229 22 G C 1.275 175.586 174.900 -0.983 0.000 1.158 22 G CA 1.760 46.447 45.100 -0.688 0.000 0.761 22 G HN 0.364 nan 8.290 nan 0.000 0.636 23 Q N 0.080 119.571 119.800 -0.514 0.000 2.181 23 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 23 Q C 2.819 178.705 176.000 -0.190 0.000 0.980 23 Q CA 1.032 56.663 55.803 -0.287 0.000 0.862 23 Q CB -0.243 28.412 28.738 -0.139 0.000 0.905 23 Q HN 0.701 nan 8.270 nan 0.000 0.429 24 I N 0.719 121.174 120.570 -0.191 0.000 2.286 24 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 24 I C 1.561 177.644 176.117 -0.057 0.000 1.104 24 I CA 0.874 62.123 61.300 -0.085 0.000 1.397 24 I CB -0.255 37.703 38.000 -0.071 0.000 1.072 24 I HN 0.049 nan 8.210 nan 0.000 0.417 25 D N 0.529 120.846 120.400 -0.139 0.000 2.117 25 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 25 D C 2.116 178.487 176.300 0.119 0.000 0.987 25 D CA 1.564 55.542 54.000 -0.036 0.000 0.829 25 D CB -0.349 40.402 40.800 -0.081 0.000 0.961 25 D HN 0.292 nan 8.370 nan 0.000 0.460 26 Y N 1.122 121.434 120.300 0.020 0.000 2.242 26 Y HA 0.034 4.584 4.550 -0.000 0.000 0.291 26 Y C 2.502 178.418 175.900 0.027 0.000 1.137 26 Y CA 0.114 58.226 58.100 0.019 0.000 1.181 26 Y CB -1.273 37.192 38.460 0.008 0.000 0.989 26 Y HN -0.085 nan 8.280 nan 0.000 0.527 27 A N 0.310 123.227 122.820 0.162 0.000 1.902 27 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 27 A C 2.389 180.046 177.584 0.122 0.000 1.181 27 A CA 1.449 53.559 52.037 0.122 0.000 0.623 27 A CB -1.167 17.889 19.000 0.093 0.000 0.818 27 A HN 0.446 nan 8.150 nan 0.000 0.443 28 L N -0.618 120.674 121.223 0.115 0.000 2.127 28 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 28 L C 2.711 179.643 176.870 0.104 0.000 1.089 28 L CA 1.744 56.650 54.840 0.110 0.000 0.757 28 L CB -0.683 41.438 42.059 0.102 0.000 0.899 28 L HN 0.370 nan 8.230 nan 0.000 0.434 29 T N -0.472 114.152 114.554 0.118 0.000 2.867 29 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 29 T C 1.950 176.695 174.700 0.076 0.000 1.057 29 T CA 1.138 63.295 62.100 0.094 0.000 1.136 29 T CB -0.117 68.812 68.868 0.102 0.000 0.874 29 T HN 0.455 nan 8.240 nan 0.000 0.466 30 A N 0.928 123.801 122.820 0.088 0.000 1.930 30 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 30 A C 2.527 180.159 177.584 0.081 0.000 1.175 30 A CA 0.993 53.077 52.037 0.078 0.000 0.627 30 A CB -0.826 18.227 19.000 0.088 0.000 0.815 30 A HN 0.359 nan 8.150 nan 0.000 0.443 31 V N 0.473 120.443 119.914 0.092 0.000 2.407 31 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 31 V C 2.459 178.586 176.094 0.054 0.000 1.055 31 V CA 2.031 64.384 62.300 0.088 0.000 1.049 31 V CB -0.581 31.303 31.823 0.102 0.000 0.662 31 V HN 0.438 nan 8.190 nan 0.000 0.455 32 K N 0.098 120.527 120.400 0.050 0.000 2.152 32 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 32 K C 2.104 178.714 176.600 0.017 0.000 1.048 32 K CA 1.124 57.429 56.287 0.029 0.000 0.933 32 K CB -0.239 32.281 32.500 0.033 0.000 0.721 32 K HN 0.533 nan 8.250 nan 0.000 0.447 33 Q N -0.173 119.641 119.800 0.024 0.000 2.435 33 Q HA 0.027 4.367 4.340 -0.000 0.000 0.207 33 Q C 1.083 177.089 176.000 0.010 0.000 0.956 33 Q CA 0.308 56.120 55.803 0.015 0.000 0.917 33 Q CB -0.251 28.500 28.738 0.021 0.000 0.997 33 Q HN 0.159 nan 8.270 nan 0.000 0.497 34 G N 0.857 109.664 108.800 0.011 0.000 2.569 34 G HA2 0.307 4.267 3.960 -0.000 0.000 0.249 34 G HA3 0.307 4.267 3.960 -0.000 0.000 0.249 34 G C -0.018 174.852 174.900 -0.049 0.000 1.216 34 G CA -0.556 44.539 45.100 -0.008 0.000 0.845 34 G HN 0.020 nan 8.290 nan 0.000 0.568 35 V N 0.818 120.686 119.914 -0.077 0.000 2.788 35 V HA 0.024 4.144 4.120 -0.000 0.000 0.307 35 V C 1.226 177.244 176.094 -0.127 0.000 1.069 35 V CA 0.121 62.364 62.300 -0.094 0.000 1.173 35 V CB 0.743 32.502 31.823 -0.105 0.000 0.925 35 V HN 0.793 nan 8.190 nan 0.000 0.492 36 T N 4.639 119.138 114.554 -0.093 0.000 2.930 36 T HA 0.365 4.715 4.350 -0.000 0.000 0.306 36 T C 0.203 174.833 174.700 -0.116 0.000 1.045 36 T CA -0.037 62.007 62.100 -0.093 0.000 1.134 36 T CB 0.513 69.343 68.868 -0.063 0.000 0.961 36 T HN 1.026 nan 8.240 nan 0.000 0.545 37 S N 2.088 117.713 115.700 -0.124 0.000 2.564 37 S HA 0.830 5.300 4.470 -0.000 0.000 0.274 37 S C -1.162 173.381 174.600 -0.095 0.000 1.124 37 S CA -1.122 57.003 58.200 -0.125 0.000 0.869 37 S CB 1.404 64.488 63.200 -0.193 0.000 1.105 37 S HN 0.653 nan 8.310 nan 0.000 0.472 38 L N -1.710 119.471 121.223 -0.069 0.000 2.502 38 L HA 1.101 5.441 4.340 -0.000 0.000 0.253 38 L C -0.272 176.571 176.870 -0.045 0.000 1.070 38 L CA -0.707 54.090 54.840 -0.072 0.000 0.871 38 L CB 1.041 43.068 42.059 -0.054 0.000 1.487 38 L HN 1.129 nan 8.230 nan 0.000 0.408 39 G N 0.217 108.984 108.800 -0.056 0.000 2.753 39 G HA2 0.744 4.704 3.960 -0.000 0.000 0.297 39 G HA3 0.744 4.704 3.960 -0.000 0.000 0.297 39 G C -1.682 173.209 174.900 -0.015 0.000 1.430 39 G CA -0.539 44.552 45.100 -0.015 0.000 1.040 39 G HN 0.670 nan 8.290 nan 0.000 0.530 40 I N 0.941 121.529 120.570 0.030 0.000 2.533 40 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 40 I C -0.292 175.891 176.117 0.111 0.000 1.056 40 I CA -0.898 60.446 61.300 0.074 0.000 1.057 40 I CB 2.705 40.774 38.000 0.116 0.000 1.240 40 I HN 0.343 nan 8.210 nan 0.000 0.423 41 K N 4.974 125.475 120.400 0.168 0.000 2.211 41 K HA 0.768 5.088 4.320 -0.000 0.000 0.275 41 K C -0.522 176.240 176.600 0.270 0.000 1.024 41 K CA -0.214 56.182 56.287 0.181 0.000 0.887 41 K CB 1.477 34.077 32.500 0.166 0.000 1.084 41 K HN 0.789 nan 8.250 nan 0.000 0.463 42 A N 1.937 124.795 122.820 0.063 0.000 2.420 42 A HA 0.289 4.609 4.320 -0.000 0.000 0.291 42 A C 1.054 178.599 177.584 -0.065 0.000 1.228 42 A CA -0.118 51.911 52.037 -0.013 0.000 0.933 42 A CB 0.423 19.362 19.000 -0.103 0.000 1.428 42 A HN 0.861 nan 8.150 nan 0.000 0.493 43 T N -1.765 112.735 114.554 -0.090 0.000 2.985 43 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 43 T C 0.555 175.190 174.700 -0.108 0.000 1.076 43 T CA 1.247 63.318 62.100 -0.047 0.000 1.135 43 T CB -0.334 68.513 68.868 -0.035 0.000 0.890 43 T HN 0.744 nan 8.240 nan 0.000 0.480 44 N N 0.961 119.496 118.700 -0.276 0.000 2.497 44 N HA 0.460 5.200 4.740 -0.000 0.000 0.284 44 N C 0.257 175.244 175.510 -0.871 0.000 1.459 44 N CA -0.088 52.734 53.050 -0.379 0.000 0.899 44 N CB 0.832 39.248 38.487 -0.119 0.000 1.316 44 N HN 0.629 nan 8.380 nan 0.000 0.500 45 G N -0.854 107.094 108.800 -1.420 0.000 2.320 45 G HA2 0.385 4.345 3.960 -0.000 0.000 0.297 45 G HA3 0.385 4.345 3.960 -0.000 0.000 0.297 45 G C -2.326 172.255 174.900 -0.531 0.000 1.344 45 G CA -0.484 43.947 45.100 -1.115 0.000 0.851 45 G HN 0.113 nan 8.290 nan 0.000 0.567 46 V N -0.795 119.015 119.914 -0.174 0.000 2.888 46 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 46 V C -0.695 175.402 176.094 0.006 0.000 1.114 46 V CA -0.829 61.468 62.300 -0.006 0.000 0.940 46 V CB 1.647 33.548 31.823 0.131 0.000 1.021 46 V HN 1.407 nan 8.190 nan 0.000 0.426 47 V N 5.857 125.782 119.914 0.018 0.000 2.656 47 V HA 0.771 4.891 4.120 -0.000 0.000 0.307 47 V C -0.879 175.230 176.094 0.025 0.000 1.051 47 V CA -0.488 61.816 62.300 0.006 0.000 0.893 47 V CB 1.751 33.572 31.823 -0.002 0.000 0.999 47 V HN 0.831 nan 8.190 nan 0.000 0.426 48 I N 4.471 125.054 120.570 0.022 0.000 2.608 48 I HA 1.042 5.212 4.170 -0.000 0.000 0.295 48 I C -0.404 175.720 176.117 0.012 0.000 1.049 48 I CA -0.698 60.621 61.300 0.031 0.000 1.063 48 I CB 1.932 39.977 38.000 0.074 0.000 1.248 48 I HN 0.819 nan 8.210 nan 0.000 0.424 49 A N 3.230 126.050 122.820 -0.001 0.000 2.609 49 A HA 0.931 5.251 4.320 -0.000 0.000 0.291 49 A C -0.705 176.859 177.584 -0.034 0.000 1.096 49 A CA -0.487 51.543 52.037 -0.012 0.000 0.684 49 A CB 2.098 21.095 19.000 -0.004 0.000 1.282 49 A HN 0.885 nan 8.150 nan 0.000 0.412 50 T N -0.746 113.783 114.554 -0.042 0.000 2.718 50 T HA 0.471 4.821 4.350 -0.000 0.000 0.306 50 T C -1.777 172.896 174.700 -0.044 0.000 1.485 50 T CA -0.334 61.724 62.100 -0.069 0.000 0.997 50 T CB 1.494 70.273 68.868 -0.147 0.000 1.504 50 T HN 0.847 nan 8.240 nan 0.000 0.497 51 E N 1.311 121.484 120.200 -0.045 0.000 2.216 51 E HA 0.350 4.700 4.350 -0.000 0.000 0.279 51 E C -0.664 175.917 176.600 -0.031 0.000 0.997 51 E CA -0.574 55.816 56.400 -0.016 0.000 0.817 51 E CB 0.782 30.491 29.700 0.015 0.000 1.096 51 E HN 0.388 nan 8.360 nan 0.000 0.393 52 K N 4.139 124.528 120.400 -0.018 0.000 2.187 52 K HA 0.049 4.369 4.320 -0.000 0.000 0.242 52 K C -0.259 176.342 176.600 0.002 0.000 1.179 52 K CA -0.235 56.047 56.287 -0.007 0.000 1.097 52 K CB 0.169 32.667 32.500 -0.003 0.000 1.634 52 K HN 0.163 nan 8.250 nan 0.000 0.335 53 K N 1.946 122.346 120.400 -0.000 0.000 2.146 53 K HA -0.018 4.302 4.320 -0.000 0.000 0.220 53 K C -0.098 176.512 176.600 0.015 0.000 1.227 53 K CA 0.089 56.380 56.287 0.007 0.000 1.185 53 K CB -0.488 32.012 32.500 0.000 0.000 1.333 53 K HN 0.139 nan 8.250 nan 0.000 0.242 54 S N 1.817 117.526 115.700 0.016 0.000 2.546 54 S HA -0.025 4.445 4.470 -0.000 0.000 0.290 54 S C 0.560 175.171 174.600 0.018 0.000 1.290 54 S CA -0.160 58.051 58.200 0.019 0.000 1.069 54 S CB 0.363 63.572 63.200 0.015 0.000 0.846 54 S HN 0.632 nan 8.310 nan 0.000 0.495 55 S N 3.253 118.966 115.700 0.022 0.000 2.650 55 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 55 S C 0.191 174.800 174.600 0.016 0.000 0.960 55 S CA 0.096 58.307 58.200 0.020 0.000 0.925 55 S CB -0.263 62.952 63.200 0.024 0.000 0.775 55 S HN 0.712 nan 8.310 nan 0.000 0.525 56 S N 0.591 116.300 115.700 0.015 0.000 2.709 56 S HA 0.194 4.664 4.470 -0.000 0.000 0.305 56 S C -2.659 171.948 174.600 0.011 0.000 0.974 56 S CA -0.820 57.387 58.200 0.012 0.000 0.837 56 S CB 0.952 64.159 63.200 0.012 0.000 1.032 56 S HN -0.057 nan 8.310 nan 0.000 0.461 57 P HA 0.048 nan 4.420 nan 0.000 0.226 57 P C 1.343 178.648 177.300 0.008 0.000 1.153 57 P CA 0.600 63.705 63.100 0.008 0.000 0.777 57 P CB 0.046 31.750 31.700 0.007 0.000 0.794 58 L N -1.028 120.200 121.223 0.009 0.000 2.395 58 L HA 0.100 4.440 4.340 -0.000 0.000 0.218 58 L C 1.469 178.345 176.870 0.010 0.000 1.130 58 L CA -0.095 54.750 54.840 0.009 0.000 0.826 58 L CB -0.555 41.509 42.059 0.008 0.000 0.941 58 L HN -0.099 nan 8.230 nan 0.000 0.451 59 A N 0.501 123.328 122.820 0.012 0.000 2.371 59 A HA 0.416 4.736 4.320 -0.000 0.000 0.257 59 A C 0.113 177.706 177.584 0.015 0.000 1.089 59 A CA -0.248 51.798 52.037 0.015 0.000 0.794 59 A CB 0.201 19.211 19.000 0.018 0.000 1.029 59 A HN 0.174 nan 8.150 nan 0.000 0.488 60 M N 3.359 122.968 119.600 0.016 0.000 2.206 60 M HA 0.107 4.587 4.480 -0.000 0.000 0.353 60 M C 1.268 177.580 176.300 0.020 0.000 1.242 60 M CA -0.155 55.155 55.300 0.016 0.000 1.179 60 M CB 0.784 33.393 32.600 0.015 0.000 1.374 60 M HN 0.927 nan 8.290 nan 0.000 0.427 61 S N 1.095 116.806 115.700 0.018 0.000 2.462 61 S HA -0.189 4.281 4.470 -0.000 0.000 0.243 61 S C 1.130 175.746 174.600 0.026 0.000 1.003 61 S CA 1.427 59.640 58.200 0.022 0.000 0.970 61 S CB -0.368 62.840 63.200 0.014 0.000 0.762 61 S HN 0.718 nan 8.310 nan 0.000 0.510 62 E N 1.952 122.166 120.200 0.023 0.000 2.216 62 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 62 E C 2.101 178.723 176.600 0.036 0.000 0.988 62 E CA 1.209 57.625 56.400 0.027 0.000 0.834 62 E CB -0.973 28.740 29.700 0.021 0.000 0.772 62 E HN 0.840 nan 8.360 nan 0.000 0.479 63 T N -1.142 113.431 114.554 0.033 0.000 3.160 63 T HA 0.056 4.406 4.350 -0.000 0.000 0.257 63 T C 0.517 175.245 174.700 0.046 0.000 1.147 63 T CA 0.116 62.237 62.100 0.035 0.000 1.064 63 T CB -0.138 68.747 68.868 0.028 0.000 0.949 63 T HN 0.044 nan 8.240 nan 0.000 0.526 64 L N 1.504 122.760 121.223 0.055 0.000 2.388 64 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 64 L C -0.953 175.975 176.870 0.096 0.000 0.995 64 L CA -0.532 54.354 54.840 0.076 0.000 0.864 64 L CB 1.737 43.840 42.059 0.073 0.000 1.216 64 L HN 0.062 nan 8.230 nan 0.000 0.430 65 S N 3.412 119.185 115.700 0.121 0.000 2.438 65 S HA 0.309 4.779 4.470 -0.000 0.000 0.293 65 S C 0.721 175.464 174.600 0.237 0.000 1.141 65 S CA -0.621 57.670 58.200 0.151 0.000 1.080 65 S CB 1.496 64.782 63.200 0.142 0.000 0.978 65 S HN 0.582 nan 8.310 nan 0.000 0.479 66 K N 1.473 121.995 120.400 0.202 0.000 2.356 66 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 66 K C -0.138 176.588 176.600 0.211 0.000 1.037 66 K CA 0.448 56.864 56.287 0.216 0.000 1.014 66 K CB 0.381 32.912 32.500 0.052 0.000 0.815 66 K HN 0.328 nan 8.250 nan 0.000 0.507 67 V N 1.816 121.864 119.914 0.224 0.000 2.370 67 V HA 0.218 4.338 4.120 -0.000 0.000 0.283 67 V C -0.533 175.751 176.094 0.316 0.000 1.023 67 V CA -0.550 61.910 62.300 0.266 0.000 0.857 67 V CB 1.559 33.505 31.823 0.206 0.000 0.985 67 V HN 0.033 nan 8.190 nan 0.000 0.443 68 S N 4.842 120.731 115.700 0.316 0.000 2.542 68 S HA 0.643 5.113 4.470 -0.000 0.000 0.293 68 S C -0.619 173.903 174.600 -0.131 0.000 1.089 68 S CA -0.578 57.695 58.200 0.121 0.000 0.961 68 S CB 2.060 65.301 63.200 0.069 0.000 1.062 68 S HN 0.706 nan 8.310 nan 0.000 0.483 69 L N 3.614 124.551 121.223 -0.478 0.000 2.331 69 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 69 L C -0.040 176.582 176.870 -0.414 0.000 1.106 69 L CA -0.320 53.968 54.840 -0.920 0.000 0.824 69 L CB 0.192 41.611 42.059 -1.068 0.000 1.142 69 L HN 0.771 nan 8.230 nan 0.000 0.443 70 L N 3.295 124.326 121.223 -0.320 0.000 2.445 70 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 70 L C 0.760 177.538 176.870 -0.155 0.000 1.053 70 L CA 0.563 55.298 54.840 -0.175 0.000 0.841 70 L CB 0.159 42.153 42.059 -0.108 0.000 1.074 70 L HN 0.782 nan 8.230 nan 0.000 0.479 71 T N -5.060 109.360 114.554 -0.223 0.000 2.841 71 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 71 T C -2.440 172.034 174.700 -0.377 0.000 1.166 71 T CA -1.541 60.358 62.100 -0.336 0.000 1.007 71 T CB 1.743 70.424 68.868 -0.312 0.000 1.253 71 T HN -0.285 nan 8.240 nan 0.000 0.511 72 P HA 0.096 nan 4.420 nan 0.000 0.228 72 P C 0.029 177.290 177.300 -0.064 0.000 1.151 72 P CA 0.946 63.894 63.100 -0.254 0.000 0.770 72 P CB 0.026 31.567 31.700 -0.264 0.000 0.786 73 D N -0.862 119.495 120.400 -0.071 0.000 2.513 73 D HA 0.276 4.916 4.640 -0.000 0.000 0.222 73 D C 0.498 176.873 176.300 0.125 0.000 1.210 73 D CA 0.052 54.099 54.000 0.078 0.000 0.825 73 D CB 0.959 41.814 40.800 0.091 0.000 1.037 73 D HN 0.257 nan 8.370 nan 0.000 0.506 74 I N 0.397 121.006 120.570 0.066 0.000 2.569 74 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 74 I C 0.142 176.299 176.117 0.066 0.000 1.088 74 I CA -0.897 60.459 61.300 0.093 0.000 1.047 74 I CB 2.569 40.578 38.000 0.016 0.000 1.237 74 I HN -0.180 nan 8.210 nan 0.000 0.421 75 G N 3.524 112.464 108.800 0.232 0.000 2.630 75 G HA2 0.906 4.866 3.960 -0.000 0.000 0.296 75 G HA3 0.906 4.866 3.960 -0.000 0.000 0.296 75 G C -1.694 173.342 174.900 0.227 0.000 1.285 75 G CA -0.672 44.582 45.100 0.258 0.000 0.958 75 G HN 0.795 nan 8.290 nan 0.000 0.479 76 A N -0.941 122.022 122.820 0.238 0.000 2.556 76 A HA 0.898 5.218 4.320 -0.000 0.000 0.294 76 A C -1.365 176.415 177.584 0.327 0.000 1.091 76 A CA -0.704 51.491 52.037 0.263 0.000 0.704 76 A CB 2.026 21.173 19.000 0.245 0.000 1.300 76 A HN 1.905 nan 8.150 nan 0.000 0.406 77 V N 0.722 120.792 119.914 0.260 0.000 3.188 77 V HA 0.884 5.004 4.120 -0.000 0.000 0.305 77 V C -1.813 174.308 176.094 0.046 0.000 1.232 77 V CA -0.397 61.967 62.300 0.106 0.000 1.043 77 V CB 2.413 34.255 31.823 0.030 0.000 1.068 77 V HN 1.802 nan 8.190 nan 0.000 0.439 78 Y N 0.779 120.875 120.300 -0.339 0.000 2.840 78 Y HA 0.898 5.448 4.550 -0.000 0.000 0.324 78 Y C -0.975 174.816 175.900 -0.182 0.000 1.378 78 Y CA -1.132 56.817 58.100 -0.252 0.000 1.077 78 Y CB 1.475 39.703 38.460 -0.387 0.000 1.361 78 Y HN 0.479 nan 8.280 nan 0.000 0.459 79 S N 0.222 115.771 115.700 -0.252 0.000 2.572 79 S HA 0.773 5.243 4.470 -0.000 0.000 0.274 79 S C -0.163 174.519 174.600 0.137 0.000 1.150 79 S CA -0.109 57.954 58.200 -0.228 0.000 0.944 79 S CB 1.202 64.326 63.200 -0.128 0.000 1.071 79 S HN 1.780 nan 8.310 nan 0.000 0.479 80 G N 2.675 111.577 108.800 0.170 0.000 2.253 80 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.190 80 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.190 80 G C -1.215 173.859 174.900 0.289 0.000 1.274 80 G CA -0.890 44.344 45.100 0.223 0.000 1.275 80 G HN 0.607 nan 8.290 nan 0.000 0.518 81 M N 2.735 122.474 119.600 0.231 0.000 2.201 81 M HA 0.388 4.868 4.480 -0.000 0.000 0.345 81 M C 1.748 178.099 176.300 0.086 0.000 1.352 81 M CA 0.507 55.902 55.300 0.159 0.000 1.218 81 M CB 0.994 33.662 32.600 0.113 0.000 1.512 81 M HN 0.840 nan 8.290 nan 0.000 0.447 82 G N 3.884 112.754 108.800 0.117 0.000 2.513 82 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 82 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 82 G C -1.068 173.808 174.900 -0.040 0.000 1.160 82 G CA 0.893 45.975 45.100 -0.029 0.000 0.767 82 G HN 0.509 nan 8.290 nan 0.000 0.571 83 P HA 0.013 nan 4.420 nan 0.000 0.217 83 P C 1.102 178.416 177.300 0.024 0.000 1.150 83 P CA 1.285 64.396 63.100 0.019 0.000 0.832 83 P CB 0.062 31.779 31.700 0.028 0.000 0.787 84 D N -2.000 118.435 120.400 0.059 0.000 2.144 84 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 84 D C 1.798 178.141 176.300 0.072 0.000 0.984 84 D CA 1.043 55.136 54.000 0.156 0.000 0.834 84 D CB -0.972 39.977 40.800 0.248 0.000 0.955 84 D HN 0.183 nan 8.370 nan 0.000 0.465 85 Y N 1.641 121.810 120.300 -0.219 0.000 2.145 85 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 85 Y C 2.380 178.135 175.900 -0.241 0.000 1.145 85 Y CA 1.757 59.637 58.100 -0.367 0.000 1.148 85 Y CB -0.215 37.663 38.460 -0.971 0.000 0.981 85 Y HN -0.203 nan 8.280 nan 0.000 0.507 86 R N 0.165 120.497 120.500 -0.279 0.000 2.094 86 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 86 R C 2.267 178.414 176.300 -0.254 0.000 1.137 86 R CA 2.727 58.655 56.100 -0.287 0.000 0.943 86 R CB -0.739 29.505 30.300 -0.094 0.000 0.850 86 R HN 0.479 nan 8.270 nan 0.000 0.433 87 V N -1.432 118.398 119.914 -0.140 0.000 2.515 87 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 87 V C 2.174 178.176 176.094 -0.154 0.000 1.058 87 V CA 1.418 63.663 62.300 -0.092 0.000 1.064 87 V CB -0.587 31.247 31.823 0.019 0.000 0.675 87 V HN 0.261 nan 8.190 nan 0.000 0.461 88 L N -0.172 120.904 121.223 -0.244 0.000 2.131 88 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 88 L C 2.660 179.338 176.870 -0.319 0.000 1.092 88 L CA 1.333 55.966 54.840 -0.345 0.000 0.759 88 L CB -0.340 41.461 42.059 -0.431 0.000 0.903 88 L HN 0.264 nan 8.230 nan 0.000 0.435 89 V N -0.528 119.141 119.914 -0.408 0.000 2.358 89 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 89 V C 2.060 178.013 176.094 -0.234 0.000 1.047 89 V CA 1.686 63.764 62.300 -0.371 0.000 1.035 89 V CB -0.455 31.055 31.823 -0.523 0.000 0.658 89 V HN 0.432 nan 8.190 nan 0.000 0.452 90 D N 0.285 120.563 120.400 -0.203 0.000 2.097 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 90 D C 2.242 178.472 176.300 -0.117 0.000 0.989 90 D CA 1.336 55.252 54.000 -0.139 0.000 0.827 90 D CB -0.155 40.579 40.800 -0.109 0.000 0.966 90 D HN 0.424 nan 8.370 nan 0.000 0.456 91 K N 0.444 120.773 120.400 -0.119 0.000 2.097 91 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 91 K C 2.353 178.897 176.600 -0.093 0.000 1.050 91 K CA 0.777 57.008 56.287 -0.093 0.000 0.938 91 K CB 0.033 32.476 32.500 -0.094 0.000 0.718 91 K HN -0.082 nan 8.250 nan 0.000 0.442 92 S N 0.858 116.483 115.700 -0.124 0.000 2.368 92 S HA -0.091 4.378 4.470 -0.000 0.000 0.224 92 S C 1.856 176.422 174.600 -0.058 0.000 1.029 92 S CA 1.110 59.248 58.200 -0.103 0.000 0.988 92 S CB -0.106 63.015 63.200 -0.132 0.000 0.838 92 S HN 0.256 nan 8.310 nan 0.000 0.462 93 R N 1.122 121.579 120.500 -0.072 0.000 2.081 93 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 93 R C 2.434 178.733 176.300 -0.001 0.000 1.131 93 R CA 1.325 57.405 56.100 -0.035 0.000 0.960 93 R CB -0.170 30.077 30.300 -0.088 0.000 0.856 93 R HN 0.300 nan 8.270 nan 0.000 0.436 94 K N 0.468 120.839 120.400 -0.048 0.000 2.062 94 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 94 K C 1.936 178.562 176.600 0.043 0.000 1.051 94 K CA 0.973 57.236 56.287 -0.041 0.000 0.941 94 K CB -0.052 32.414 32.500 -0.056 0.000 0.719 94 K HN 0.025 nan 8.250 nan 0.000 0.440 95 V N 1.080 121.012 119.914 0.030 0.000 2.626 95 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 95 V C 2.048 178.202 176.094 0.100 0.000 1.067 95 V CA 1.789 64.117 62.300 0.047 0.000 1.081 95 V CB -0.276 31.551 31.823 0.007 0.000 0.686 95 V HN 0.472 nan 8.190 nan 0.000 0.468 96 A N -1.354 121.543 122.820 0.130 0.000 2.019 96 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 96 A C 1.874 179.585 177.584 0.212 0.000 1.164 96 A CA 2.093 54.230 52.037 0.166 0.000 0.644 96 A CB -0.605 18.509 19.000 0.191 0.000 0.805 96 A HN 0.738 nan 8.150 nan 0.000 0.449 97 H N -0.635 118.480 119.070 0.074 0.000 2.320 97 H HA -0.012 4.544 4.556 -0.000 0.000 0.309 97 H C 2.683 178.025 175.328 0.022 0.000 1.057 97 H CA 2.150 58.225 56.048 0.045 0.000 1.374 97 H CB -0.652 29.125 29.762 0.026 0.000 1.421 97 H HN 0.567 nan 8.280 nan 0.000 0.532 98 T N -2.193 112.451 114.554 0.151 0.000 2.833 98 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 98 T C 1.867 176.584 174.700 0.029 0.000 1.054 98 T CA 1.630 63.766 62.100 0.061 0.000 1.135 98 T CB -0.358 68.532 68.868 0.038 0.000 0.869 98 T HN 0.087 nan 8.240 nan 0.000 0.466 99 S N -0.859 114.882 115.700 0.069 0.000 2.540 99 S HA 0.391 4.861 4.470 -0.000 0.000 0.218 99 S C 0.323 175.006 174.600 0.138 0.000 0.977 99 S CA -0.586 57.656 58.200 0.070 0.000 0.918 99 S CB 0.055 63.309 63.200 0.091 0.000 0.806 99 S HN 0.657 nan 8.310 nan 0.000 0.496 100 Y N 0.489 120.787 120.300 -0.003 0.000 3.189 100 Y HA 0.334 4.884 4.550 0.000 0.000 0.213 100 Y C 1.689 177.580 175.900 -0.015 0.000 1.032 100 Y CA 0.135 58.272 58.100 0.061 0.000 1.482 100 Y CB -0.043 38.475 38.460 0.097 0.000 1.460 100 Y HN -0.091 nan 8.280 nan 0.000 0.398 101 K N 0.950 121.406 120.400 0.093 0.000 2.097 101 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 101 K C 0.891 177.391 176.600 -0.167 0.000 1.049 101 K CA 1.299 57.504 56.287 -0.138 0.000 0.933 101 K CB -0.076 32.129 32.500 -0.492 0.000 0.717 101 K HN 0.207 nan 8.250 nan 0.000 0.442 102 R N 0.613 121.035 120.500 -0.130 0.000 2.849 102 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 102 R C 0.253 176.436 176.300 -0.195 0.000 1.403 102 R CA -0.119 55.906 56.100 -0.125 0.000 1.303 102 R CB -0.334 29.927 30.300 -0.065 0.000 1.191 102 R HN 0.264 nan 8.270 nan 0.000 0.533 103 Y N 0.652 120.782 120.300 -0.283 0.000 2.499 103 Y HA -0.301 4.249 4.550 -0.000 0.000 0.243 103 Y C 1.978 177.782 175.900 -0.160 0.000 1.225 103 Y CA 1.419 59.364 58.100 -0.260 0.000 1.716 103 Y CB -1.027 37.171 38.460 -0.436 0.000 0.971 103 Y HN 0.503 nan 8.280 nan 0.000 0.675 104 G N 0.079 108.849 108.800 -0.050 0.000 2.179 104 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 104 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 104 G C -0.038 174.817 174.900 -0.075 0.000 1.010 104 G CA 0.571 45.627 45.100 -0.073 0.000 0.736 104 G HN 0.628 nan 8.290 nan 0.000 0.513 105 E N -1.430 118.748 120.200 -0.037 0.000 2.412 105 E HA 0.589 4.939 4.350 -0.000 0.000 0.279 105 E C -0.914 175.695 176.600 0.015 0.000 0.984 105 E CA -1.440 54.944 56.400 -0.026 0.000 0.788 105 E CB 0.960 30.724 29.700 0.107 0.000 1.277 105 E HN 0.103 nan 8.360 nan 0.000 0.455 106 Y N 1.217 121.570 120.300 0.089 0.000 2.397 106 Y HA 0.208 4.758 4.550 0.000 0.000 0.335 106 Y C -1.672 174.142 175.900 -0.143 0.000 1.213 106 Y CA -1.377 56.724 58.100 0.002 0.000 1.391 106 Y CB 0.252 38.690 38.460 -0.037 0.000 1.293 106 Y HN 0.343 nan 8.280 nan 0.000 0.557 107 P HA 0.092 nan 4.420 nan 0.000 0.274 107 P C -2.647 174.382 177.300 -0.452 0.000 1.231 107 P CA -1.480 61.010 63.100 -1.017 0.000 0.790 107 P CB 0.619 31.708 31.700 -1.019 0.000 0.951 108 P HA 0.029 nan 4.420 nan 0.000 0.272 108 P C 0.923 178.115 177.300 -0.181 0.000 1.223 108 P CA 0.061 63.040 63.100 -0.201 0.000 0.784 108 P CB 0.265 31.873 31.700 -0.154 0.000 0.923 109 T N 2.187 116.688 114.554 -0.089 0.000 2.624 109 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 109 T C 1.679 176.272 174.700 -0.179 0.000 1.041 109 T CA 2.474 64.543 62.100 -0.051 0.000 1.159 109 T CB -0.610 68.325 68.868 0.110 0.000 0.863 109 T HN 0.619 nan 8.240 nan 0.000 0.434 110 K N 1.474 121.760 120.400 -0.191 0.000 2.063 110 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 110 K C 2.321 178.686 176.600 -0.392 0.000 1.048 110 K CA 1.395 57.423 56.287 -0.432 0.000 0.928 110 K CB -0.692 31.697 32.500 -0.186 0.000 0.713 110 K HN 0.298 nan 8.250 nan 0.000 0.442 111 L N 0.605 121.673 121.223 -0.258 0.000 2.056 111 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 111 L C 2.630 179.356 176.870 -0.240 0.000 1.078 111 L CA 0.496 55.205 54.840 -0.218 0.000 0.749 111 L CB -0.465 41.492 42.059 -0.170 0.000 0.901 111 L HN 0.191 nan 8.230 nan 0.000 0.433 112 L N -0.413 120.659 121.223 -0.251 0.000 2.046 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 112 L C 2.369 179.087 176.870 -0.253 0.000 1.077 112 L CA 1.575 56.293 54.840 -0.204 0.000 0.747 112 L CB -0.444 41.518 42.059 -0.162 0.000 0.896 112 L HN -0.097 nan 8.230 nan 0.000 0.432 113 V N -1.062 118.637 119.914 -0.359 0.000 2.332 113 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 113 V C 2.783 178.498 176.094 -0.630 0.000 1.055 113 V CA 1.873 63.879 62.300 -0.491 0.000 1.038 113 V CB -0.668 30.717 31.823 -0.729 0.000 0.651 113 V HN 0.628 nan 8.190 nan 0.000 0.450 114 S N -0.945 114.370 115.700 -0.642 0.000 2.383 114 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 114 S C 2.005 176.451 174.600 -0.257 0.000 1.030 114 S CA 1.527 59.419 58.200 -0.512 0.000 1.002 114 S CB -0.218 62.812 63.200 -0.285 0.000 0.829 114 S HN 0.637 nan 8.310 nan 0.000 0.467 115 E N 0.634 120.715 120.200 -0.199 0.000 2.072 115 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 115 E C 2.309 178.835 176.600 -0.124 0.000 0.985 115 E CA 1.048 57.379 56.400 -0.115 0.000 0.801 115 E CB -0.671 28.981 29.700 -0.080 0.000 0.750 115 E HN 0.443 nan 8.360 nan 0.000 0.452 116 V N 1.946 121.759 119.914 -0.168 0.000 2.295 116 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 116 V C 2.534 178.539 176.094 -0.149 0.000 1.049 116 V CA 1.906 64.105 62.300 -0.169 0.000 1.024 116 V CB -1.039 30.678 31.823 -0.178 0.000 0.648 116 V HN 0.237 nan 8.190 nan 0.000 0.447 117 A N -0.184 122.539 122.820 -0.161 0.000 1.940 117 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 117 A C 2.373 179.949 177.584 -0.012 0.000 1.176 117 A CA 2.361 54.356 52.037 -0.069 0.000 0.631 117 A CB -0.537 18.431 19.000 -0.053 0.000 0.814 117 A HN 0.555 nan 8.150 nan 0.000 0.446 118 K N -0.253 120.130 120.400 -0.029 0.000 2.057 118 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 118 K C 1.842 178.453 176.600 0.017 0.000 1.049 118 K CA 1.454 57.744 56.287 0.006 0.000 0.931 118 K CB -0.282 32.216 32.500 -0.003 0.000 0.714 118 K HN 0.505 nan 8.250 nan 0.000 0.440 119 I N 0.877 121.440 120.570 -0.012 0.000 2.226 119 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 119 I C 2.432 178.613 176.117 0.105 0.000 1.100 119 I CA 1.411 62.721 61.300 0.016 0.000 1.374 119 I CB -0.332 37.623 38.000 -0.074 0.000 1.057 119 I HN 0.322 nan 8.210 nan 0.000 0.413 120 M N -0.256 119.368 119.600 0.041 0.000 2.175 120 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 120 M C 2.376 178.783 176.300 0.179 0.000 1.063 120 M CA 1.457 56.862 55.300 0.174 0.000 1.119 120 M CB -0.486 32.150 32.600 0.059 0.000 1.377 120 M HN 0.219 nan 8.290 nan 0.000 0.415 121 Q N 1.314 121.175 119.800 0.100 0.000 2.084 121 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 121 Q C 1.456 177.498 176.000 0.070 0.000 0.978 121 Q CA 1.788 57.636 55.803 0.075 0.000 0.844 121 Q CB -0.139 28.634 28.738 0.058 0.000 0.898 121 Q HN 0.591 nan 8.270 nan 0.000 0.426 122 E N -0.201 120.048 120.200 0.081 0.000 2.204 122 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 122 E C 1.522 178.155 176.600 0.055 0.000 0.990 122 E CA 0.842 57.281 56.400 0.065 0.000 0.821 122 E CB -0.062 29.678 29.700 0.066 0.000 0.750 122 E HN 0.407 nan 8.360 nan 0.000 0.477 123 A N 0.327 123.200 122.820 0.090 0.000 2.235 123 A HA -0.012 4.308 4.320 -0.000 0.000 0.208 123 A C 1.852 179.418 177.584 -0.030 0.000 1.172 123 A CA 0.747 52.783 52.037 -0.002 0.000 0.786 123 A CB -0.036 18.919 19.000 -0.075 0.000 0.804 123 A HN 0.062 nan 8.150 nan 0.000 0.479 124 T N -1.638 112.917 114.554 0.001 0.000 3.022 124 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 124 T C 1.595 176.265 174.700 -0.050 0.000 1.060 124 T CA 1.001 63.083 62.100 -0.031 0.000 1.013 124 T CB 0.218 69.079 68.868 -0.012 0.000 0.982 124 T HN 0.657 nan 8.240 nan 0.000 0.508 125 Q N -0.459 119.328 119.800 -0.023 0.000 2.360 125 Q HA 0.299 4.639 4.340 -0.000 0.000 0.261 125 Q C 0.340 176.337 176.000 -0.004 0.000 0.802 125 Q CA -0.012 55.781 55.803 -0.017 0.000 0.983 125 Q CB 0.703 29.443 28.738 0.003 0.000 1.211 125 Q HN 0.167 nan 8.270 nan 0.000 0.523 126 S N 0.629 116.330 115.700 0.002 0.000 2.560 126 S HA 0.263 4.733 4.470 -0.000 0.000 0.276 126 S C 0.319 174.921 174.600 0.003 0.000 1.350 126 S CA 0.316 58.520 58.200 0.006 0.000 1.024 126 S CB 0.676 63.880 63.200 0.007 0.000 0.864 126 S HN 0.433 nan 8.310 nan 0.000 0.536 127 G N -0.234 108.576 108.800 0.016 0.000 2.432 127 G HA2 0.451 4.411 3.960 -0.000 0.000 0.257 127 G HA3 0.451 4.411 3.960 -0.000 0.000 0.257 127 G C 0.990 175.909 174.900 0.031 0.000 1.238 127 G CA -0.080 45.039 45.100 0.032 0.000 0.838 127 G HN 1.452 nan 8.290 nan 0.000 0.547 128 G N -0.775 108.057 108.800 0.053 0.000 2.168 128 G HA2 0.036 3.996 3.960 -0.000 0.000 0.257 128 G HA3 0.036 3.996 3.960 -0.000 0.000 0.257 128 G C 0.315 175.158 174.900 -0.095 0.000 0.997 128 G CA 1.058 46.165 45.100 0.012 0.000 0.708 128 G HN 2.028 nan 8.290 nan 0.000 0.520 129 V N -3.519 116.343 119.914 -0.087 0.000 3.141 129 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 129 V C -0.016 175.998 176.094 -0.133 0.000 1.157 129 V CA -0.951 61.269 62.300 -0.133 0.000 1.041 129 V CB 1.776 33.513 31.823 -0.143 0.000 1.071 129 V HN 0.908 nan 8.190 nan 0.000 0.441 130 R N 0.739 121.137 120.500 -0.170 0.000 2.787 130 R HA 0.828 5.168 4.340 -0.000 0.000 0.271 130 R C -2.923 173.255 176.300 -0.205 0.000 0.993 130 R CA -1.864 54.148 56.100 -0.146 0.000 0.993 130 R CB 1.229 31.458 30.300 -0.119 0.000 1.155 130 R HN 0.494 nan 8.270 nan 0.000 0.486 131 P HA 0.048 nan 4.420 nan 0.000 0.272 131 P C -0.973 176.246 177.300 -0.135 0.000 1.230 131 P CA -0.172 62.868 63.100 -0.099 0.000 0.788 131 P CB 0.291 31.985 31.700 -0.010 0.000 0.949 132 F N 0.115 120.073 119.950 0.014 0.000 2.484 132 F HA 0.288 4.815 4.527 -0.000 0.000 0.360 132 F C 1.793 177.620 175.800 0.045 0.000 1.101 132 F CA 0.506 58.521 58.000 0.024 0.000 1.251 132 F CB 0.070 39.085 39.000 0.025 0.000 1.132 132 F HN 0.276 nan 8.300 nan 0.000 0.570 133 G N 2.863 111.784 108.800 0.201 0.000 3.741 133 G HA2 0.455 4.415 3.960 -0.000 0.000 0.263 133 G HA3 0.455 4.415 3.960 -0.000 0.000 0.263 133 G C -0.794 174.220 174.900 0.191 0.000 1.175 133 G CA -0.056 45.140 45.100 0.161 0.000 1.642 133 G HN 0.619 nan 8.290 nan 0.000 0.644 134 V N -3.492 116.553 119.914 0.219 0.000 3.188 134 V HA 0.882 5.002 4.120 -0.000 0.000 0.305 134 V C -0.707 175.508 176.094 0.203 0.000 1.232 134 V CA -1.013 61.424 62.300 0.229 0.000 1.043 134 V CB 1.888 33.859 31.823 0.248 0.000 1.068 134 V HN 0.022 nan 8.190 nan 0.000 0.439 135 S N 2.089 117.911 115.700 0.204 0.000 2.521 135 S HA 0.857 5.327 4.470 -0.000 0.000 0.295 135 S C -0.757 173.958 174.600 0.192 0.000 1.098 135 S CA -0.643 57.665 58.200 0.179 0.000 0.999 135 S CB 1.280 64.572 63.200 0.153 0.000 1.034 135 S HN 0.752 nan 8.310 nan 0.000 0.483 136 L N 3.133 124.468 121.223 0.186 0.000 2.333 136 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 136 L C -0.981 175.997 176.870 0.180 0.000 1.010 136 L CA -0.844 54.115 54.840 0.198 0.000 0.818 136 L CB 1.278 43.451 42.059 0.189 0.000 1.306 136 L HN 0.353 nan 8.230 nan 0.000 0.430 137 L N 3.755 125.077 121.223 0.165 0.000 2.342 137 L HA 0.546 4.886 4.340 -0.000 0.000 0.276 137 L C -0.795 176.185 176.870 0.184 0.000 0.997 137 L CA -0.283 54.651 54.840 0.158 0.000 0.838 137 L CB 1.954 44.063 42.059 0.083 0.000 1.224 137 L HN 0.486 nan 8.230 nan 0.000 0.416 138 I N 3.092 123.792 120.570 0.216 0.000 2.362 138 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 138 I C 0.088 176.350 176.117 0.241 0.000 0.994 138 I CA -0.343 61.082 61.300 0.208 0.000 1.158 138 I CB 1.987 40.084 38.000 0.162 0.000 1.315 138 I HN 0.590 nan 8.210 nan 0.000 0.451 139 A N 4.647 127.601 122.820 0.224 0.000 2.350 139 A HA 0.981 5.301 4.320 -0.000 0.000 0.324 139 A C -0.150 177.584 177.584 0.249 0.000 1.118 139 A CA -0.400 51.778 52.037 0.235 0.000 0.783 139 A CB 1.601 20.725 19.000 0.208 0.000 1.236 139 A HN 0.859 nan 8.150 nan 0.000 0.457 140 G N 0.205 109.164 108.800 0.265 0.000 2.548 140 G HA2 0.574 4.534 3.960 -0.000 0.000 0.301 140 G HA3 0.574 4.534 3.960 -0.000 0.000 0.301 140 G C -1.742 173.310 174.900 0.253 0.000 1.349 140 G CA -0.380 44.866 45.100 0.244 0.000 0.792 140 G HN 1.117 nan 8.290 nan 0.000 0.481 141 H N -0.044 119.044 119.070 0.030 0.000 2.996 141 H HA 0.607 5.163 4.556 -0.000 0.000 0.368 141 H C -1.844 173.421 175.328 -0.106 0.000 1.185 141 H CA -0.142 55.812 56.048 -0.157 0.000 1.160 141 H CB 2.672 32.193 29.762 -0.400 0.000 1.820 141 H HN 0.805 nan 8.280 nan 0.000 0.547 142 D N 1.407 121.319 120.400 -0.814 0.000 2.717 142 D HA 0.087 4.727 4.640 -0.000 0.000 0.223 142 D C 0.642 176.627 176.300 -0.525 0.000 1.240 142 D CA -0.744 53.013 54.000 -0.405 0.000 0.801 142 D CB 1.514 42.226 40.800 -0.147 0.000 1.556 142 D HN 0.518 nan 8.370 nan 0.000 0.462 143 E N 0.330 120.441 120.200 -0.149 0.000 2.086 143 E HA -0.253 4.097 4.350 -0.000 0.000 0.205 143 E C 0.625 177.118 176.600 -0.179 0.000 1.027 143 E CA 1.662 57.999 56.400 -0.104 0.000 0.830 143 E CB -0.080 29.628 29.700 0.013 0.000 0.751 143 E HN 0.564 nan 8.360 nan 0.000 0.456 144 F N -0.270 119.606 119.950 -0.123 0.000 2.789 144 F HA 0.136 4.663 4.527 -0.000 0.000 0.300 144 F C 1.703 177.452 175.800 -0.085 0.000 1.132 144 F CA 0.308 58.259 58.000 -0.082 0.000 1.404 144 F CB 0.262 39.230 39.000 -0.053 0.000 1.114 144 F HN 0.030 nan 8.300 nan 0.000 0.584 145 N N -0.778 117.931 118.700 0.015 0.000 2.210 145 N HA 0.215 4.955 4.740 -0.000 0.000 0.203 145 N C 1.337 176.803 175.510 -0.072 0.000 1.175 145 N CA 0.887 53.935 53.050 -0.003 0.000 0.894 145 N CB 1.031 39.530 38.487 0.021 0.000 1.041 145 N HN 0.287 nan 8.380 nan 0.000 0.506 146 G N 1.603 110.250 108.800 -0.255 0.000 2.528 146 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.262 146 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.262 146 G C -0.380 174.327 174.900 -0.322 0.000 1.200 146 G CA -0.238 44.680 45.100 -0.302 0.000 0.951 146 G HN 0.147 nan 8.290 nan 0.000 0.566 147 F N -0.281 119.757 119.950 0.148 0.000 2.362 147 F HA 0.805 5.332 4.527 0.000 0.000 0.311 147 F C 0.660 176.521 175.800 0.101 0.000 1.161 147 F CA 0.015 58.116 58.000 0.167 0.000 1.085 147 F CB 1.431 40.539 39.000 0.180 0.000 1.311 147 F HN 0.639 nan 8.300 nan 0.000 0.524 148 L N 1.214 122.393 121.223 -0.073 0.000 2.666 148 L HA 0.464 4.804 4.340 -0.000 0.000 0.259 148 L C -2.207 174.595 176.870 -0.114 0.000 0.919 148 L CA -0.594 54.262 54.840 0.027 0.000 0.927 148 L CB 1.063 43.171 42.059 0.081 0.000 1.423 148 L HN 0.512 nan 8.230 nan 0.000 0.426 149 Y N 2.233 122.677 120.300 0.240 0.000 2.576 149 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 149 Y C -0.438 175.659 175.900 0.329 0.000 1.018 149 Y CA -0.454 57.823 58.100 0.296 0.000 1.050 149 Y CB 2.190 40.757 38.460 0.179 0.000 1.280 149 Y HN 0.640 nan 8.280 nan 0.000 0.474 150 Q N 1.555 121.731 119.800 0.627 0.000 2.353 150 Q HA 0.765 5.105 4.340 -0.000 0.000 0.268 150 Q C -2.106 174.106 176.000 0.352 0.000 1.045 150 Q CA -0.849 55.259 55.803 0.509 0.000 0.811 150 Q CB 2.051 31.241 28.738 0.754 0.000 1.305 150 Q HN 0.599 nan 8.270 nan 0.000 0.447 151 V N 3.211 123.266 119.914 0.234 0.000 2.531 151 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 151 V C -0.783 175.400 176.094 0.148 0.000 1.034 151 V CA -0.888 61.489 62.300 0.128 0.000 0.865 151 V CB 1.800 33.662 31.823 0.065 0.000 0.995 151 V HN 0.794 nan 8.190 nan 0.000 0.424 152 D N 4.779 125.258 120.400 0.131 0.000 2.385 152 D HA 0.439 5.079 4.640 -0.000 0.000 0.254 152 D C -1.690 174.690 176.300 0.133 0.000 1.053 152 D CA -1.946 52.154 54.000 0.168 0.000 0.992 152 D CB 1.893 42.829 40.800 0.227 0.000 1.145 152 D HN 0.172 nan 8.370 nan 0.000 0.523 153 P HA -0.165 nan 4.420 nan 0.000 0.218 153 P C 1.060 178.430 177.300 0.117 0.000 1.146 153 P CA 1.487 64.675 63.100 0.146 0.000 0.820 153 P CB 0.160 31.938 31.700 0.131 0.000 0.778 154 S N -2.486 113.270 115.700 0.094 0.000 2.489 154 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 154 S C 1.758 176.397 174.600 0.064 0.000 0.995 154 S CA 0.865 59.105 58.200 0.066 0.000 0.934 154 S CB -0.978 62.260 63.200 0.063 0.000 0.771 154 S HN 0.293 nan 8.310 nan 0.000 0.522 155 G N 0.252 109.095 108.800 0.071 0.000 2.195 155 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 155 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 155 G C 0.158 175.098 174.900 0.066 0.000 0.990 155 G CA -0.000 45.141 45.100 0.069 0.000 0.639 155 G HN 0.613 nan 8.290 nan 0.000 0.514 156 S N 0.474 116.168 115.700 -0.010 0.000 2.576 156 S HA 0.622 5.092 4.470 -0.000 0.000 0.276 156 S C -0.259 174.103 174.600 -0.398 0.000 1.339 156 S CA 0.563 58.645 58.200 -0.197 0.000 1.039 156 S CB 0.491 63.600 63.200 -0.151 0.000 0.902 156 S HN 1.124 nan 8.310 nan 0.000 0.516 157 Y N -0.081 119.779 120.300 -0.735 0.000 2.544 157 Y HA 0.813 5.363 4.550 -0.000 0.000 0.342 157 Y C -1.509 173.887 175.900 -0.840 0.000 1.062 157 Y CA -1.871 55.755 58.100 -0.789 0.000 1.023 157 Y CB 0.811 39.100 38.460 -0.286 0.000 1.308 157 Y HN 0.459 nan 8.280 nan 0.000 0.457 158 F N 0.919 121.045 119.950 0.293 0.000 2.619 158 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 158 F C -3.052 172.785 175.800 0.060 0.000 1.097 158 F CA -3.121 54.917 58.000 0.063 0.000 0.953 158 F CB 1.782 40.648 39.000 -0.223 0.000 1.287 158 F HN 0.283 nan 8.300 nan 0.000 0.446 159 P HA 0.270 nan 4.420 nan 0.000 0.284 159 P C -1.576 175.478 177.300 -0.411 0.000 1.253 159 P CA -0.069 62.812 63.100 -0.364 0.000 0.800 159 P CB 1.219 32.693 31.700 -0.377 0.000 0.961 160 W N 1.458 122.638 121.300 -0.200 0.000 2.962 160 W HA 0.430 5.090 4.660 -0.000 0.000 0.341 160 W C 1.380 177.742 176.519 -0.262 0.000 1.155 160 W CA -0.517 56.715 57.345 -0.188 0.000 1.165 160 W CB 1.836 31.218 29.460 -0.130 0.000 1.435 160 W HN 0.263 nan 8.180 nan 0.000 0.546 161 K N 1.281 121.617 120.400 -0.106 0.000 2.166 161 K HA 0.483 4.803 4.320 -0.000 0.000 0.201 161 K C 0.228 176.560 176.600 -0.446 0.000 1.052 161 K CA 0.768 56.766 56.287 -0.482 0.000 0.969 161 K CB 0.450 32.194 32.500 -1.260 0.000 0.761 161 K HN 0.341 nan 8.250 nan 0.000 0.459 162 A N 0.197 122.829 122.820 -0.314 0.000 2.594 162 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 162 A C -0.961 176.455 177.584 -0.280 0.000 1.056 162 A CA -0.550 51.343 52.037 -0.239 0.000 0.693 162 A CB 1.798 20.633 19.000 -0.275 0.000 1.278 162 A HN -0.052 nan 8.150 nan 0.000 0.408 163 T N -0.802 113.539 114.554 -0.355 0.000 2.700 163 T HA 0.821 5.171 4.350 -0.000 0.000 0.307 163 T C -1.510 172.960 174.700 -0.384 0.000 1.580 163 T CA 0.465 62.211 62.100 -0.590 0.000 0.992 163 T CB 1.344 69.373 68.868 -1.399 0.000 1.577 163 T HN 2.468 nan 8.240 nan 0.000 0.496 164 A N 1.384 123.980 122.820 -0.372 0.000 2.539 164 A HA 0.938 5.258 4.320 -0.000 0.000 0.296 164 A C -1.145 176.317 177.584 -0.204 0.000 1.073 164 A CA -0.793 51.112 52.037 -0.219 0.000 0.700 164 A CB 1.054 19.971 19.000 -0.137 0.000 1.296 164 A HN 1.178 nan 8.150 nan 0.000 0.405 165 I N -1.749 118.741 120.570 -0.134 0.000 2.969 165 I HA 0.940 5.110 4.170 -0.000 0.000 0.307 165 I C 0.345 176.419 176.117 -0.072 0.000 1.149 165 I CA -0.328 60.919 61.300 -0.089 0.000 1.008 165 I CB 2.034 40.002 38.000 -0.053 0.000 1.232 165 I HN 1.985 nan 8.210 nan 0.000 0.435 166 G N 2.607 111.381 108.800 -0.044 0.000 2.548 166 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.208 166 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.208 166 G C 0.182 175.062 174.900 -0.035 0.000 1.308 166 G CA 0.142 45.218 45.100 -0.041 0.000 0.924 166 G HN 1.061 nan 8.290 nan 0.000 0.540 167 K N -0.399 119.980 120.400 -0.034 0.000 1.987 167 K HA -0.227 4.093 4.320 -0.000 0.000 0.232 167 K C 2.061 178.642 176.600 -0.031 0.000 1.034 167 K CA 2.626 58.896 56.287 -0.029 0.000 1.013 167 K CB -0.805 31.675 32.500 -0.033 0.000 0.736 167 K HN 1.184 nan 8.250 nan 0.000 0.446 168 G N -0.421 108.356 108.800 -0.039 0.000 4.084 168 G HA2 0.121 4.081 3.960 -0.000 0.000 0.293 168 G HA3 0.121 4.081 3.960 -0.000 0.000 0.293 168 G C 0.780 175.655 174.900 -0.042 0.000 1.303 168 G CA 0.262 45.338 45.100 -0.040 0.000 1.289 168 G HN 0.399 nan 8.290 nan 0.000 0.609 169 S N -0.645 115.028 115.700 -0.045 0.000 2.383 169 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 169 S C 2.232 176.800 174.600 -0.054 0.000 1.026 169 S CA 1.180 59.344 58.200 -0.061 0.000 0.981 169 S CB -0.210 62.948 63.200 -0.070 0.000 0.818 169 S HN 0.103 nan 8.310 nan 0.000 0.472 170 V N 2.663 122.556 119.914 -0.036 0.000 2.295 170 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 170 V C 3.165 179.251 176.094 -0.014 0.000 1.049 170 V CA 1.795 64.080 62.300 -0.024 0.000 1.024 170 V CB -1.531 30.283 31.823 -0.014 0.000 0.648 170 V HN 0.673 nan 8.190 nan 0.000 0.447 171 A N -0.125 122.688 122.820 -0.013 0.000 1.898 171 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 171 A C 2.408 180.010 177.584 0.031 0.000 1.181 171 A CA 1.924 53.961 52.037 -0.000 0.000 0.620 171 A CB -0.767 18.218 19.000 -0.024 0.000 0.819 171 A HN 0.560 nan 8.150 nan 0.000 0.442 172 A N -0.173 122.655 122.820 0.013 0.000 1.933 172 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 172 A C 2.113 179.722 177.584 0.043 0.000 1.175 172 A CA 1.693 53.760 52.037 0.050 0.000 0.628 172 A CB -0.394 18.607 19.000 0.001 0.000 0.814 172 A HN 0.505 nan 8.150 nan 0.000 0.444 173 K N -0.894 119.493 120.400 -0.023 0.000 2.057 173 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 173 K C 2.098 178.692 176.600 -0.009 0.000 1.049 173 K CA 1.726 57.976 56.287 -0.063 0.000 0.931 173 K CB -0.444 31.995 32.500 -0.102 0.000 0.714 173 K HN 0.467 nan 8.250 nan 0.000 0.440 174 T N 1.132 115.704 114.554 0.029 0.000 2.746 174 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 174 T C 1.443 176.201 174.700 0.098 0.000 1.039 174 T CA 1.110 63.242 62.100 0.054 0.000 1.142 174 T CB -0.306 68.597 68.868 0.059 0.000 0.866 174 T HN 0.165 nan 8.240 nan 0.000 0.444 175 F N 1.448 121.386 119.950 -0.021 0.000 2.269 175 F HA 0.091 4.618 4.527 -0.000 0.000 0.301 175 F C 1.765 177.570 175.800 0.008 0.000 1.082 175 F CA 0.677 58.669 58.000 -0.013 0.000 1.360 175 F CB -0.463 38.519 39.000 -0.030 0.000 1.041 175 F HN 0.086 nan 8.300 nan 0.000 0.512 176 L N -0.340 120.813 121.223 -0.116 0.000 2.131 176 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 176 L C 2.262 179.085 176.870 -0.078 0.000 1.087 176 L CA 1.146 55.891 54.840 -0.158 0.000 0.767 176 L CB -0.660 41.355 42.059 -0.074 0.000 0.917 176 L HN 0.074 nan 8.230 nan 0.000 0.441 177 E N 0.277 120.455 120.200 -0.036 0.000 2.204 177 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 177 E C 2.044 178.655 176.600 0.019 0.000 0.990 177 E CA 1.003 57.416 56.400 0.020 0.000 0.821 177 E CB 0.056 29.770 29.700 0.022 0.000 0.750 177 E HN 0.443 nan 8.360 nan 0.000 0.477 178 K N 0.159 120.525 120.400 -0.056 0.000 2.076 178 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 178 K C 1.957 178.498 176.600 -0.099 0.000 1.051 178 K CA 0.627 56.875 56.287 -0.064 0.000 0.949 178 K CB 0.232 32.692 32.500 -0.067 0.000 0.726 178 K HN -0.053 nan 8.250 nan 0.000 0.443 179 R N -0.662 119.715 120.500 -0.205 0.000 2.280 179 R HA 0.021 4.361 4.340 -0.000 0.000 0.195 179 R C 0.252 176.514 176.300 -0.064 0.000 0.935 179 R CA 0.099 56.091 56.100 -0.180 0.000 1.033 179 R CB -0.276 29.814 30.300 -0.349 0.000 0.964 179 R HN 0.163 nan 8.270 nan 0.000 0.489 180 W N 3.635 124.854 121.300 -0.135 0.000 2.272 180 W HA 0.147 4.807 4.660 -0.000 0.000 0.318 180 W C -0.193 176.296 176.519 -0.050 0.000 1.255 180 W CA -0.079 57.218 57.345 -0.080 0.000 1.200 180 W CB 0.579 30.003 29.460 -0.061 0.000 1.170 180 W HN 0.141 nan 8.180 nan 0.000 0.549 181 N N 1.918 119.976 118.700 -1.070 0.000 2.494 181 N HA 0.210 4.950 4.740 -0.000 0.000 0.270 181 N C -0.557 174.010 175.510 -1.571 0.000 1.285 181 N CA -0.772 51.698 53.050 -0.967 0.000 0.812 181 N CB 1.320 39.541 38.487 -0.443 0.000 1.557 181 N HN 0.327 nan 8.380 nan 0.000 0.487 182 D N -0.865 118.964 120.400 -0.952 0.000 2.332 182 D HA -0.019 4.621 4.640 -0.000 0.000 0.244 182 D C -0.136 175.972 176.300 -0.320 0.000 1.136 182 D CA 0.415 54.078 54.000 -0.563 0.000 0.884 182 D CB -0.155 40.578 40.800 -0.112 0.000 0.906 182 D HN 0.779 nan 8.370 nan 0.000 0.520 183 E N -0.342 119.639 120.200 -0.364 0.000 2.601 183 E HA 0.185 4.535 4.350 -0.000 0.000 0.219 183 E C 0.329 176.802 176.600 -0.212 0.000 0.964 183 E CA -0.398 55.872 56.400 -0.217 0.000 1.050 183 E CB 0.837 30.437 29.700 -0.167 0.000 1.068 183 E HN 0.246 nan 8.360 nan 0.000 0.496 184 L N 2.283 123.327 121.223 -0.299 0.000 2.525 184 L HA -0.001 4.339 4.340 -0.000 0.000 0.278 184 L C 0.814 177.597 176.870 -0.146 0.000 1.218 184 L CA 0.629 55.333 54.840 -0.227 0.000 0.878 184 L CB 0.189 42.080 42.059 -0.282 0.000 1.127 184 L HN 0.105 nan 8.230 nan 0.000 0.492 185 E N 1.961 122.094 120.200 -0.111 0.000 2.250 185 E HA 0.073 4.423 4.350 -0.000 0.000 0.269 185 E C 0.538 177.086 176.600 -0.086 0.000 1.018 185 E CA -0.685 55.658 56.400 -0.094 0.000 0.873 185 E CB 1.729 31.383 29.700 -0.077 0.000 1.134 185 E HN 0.461 nan 8.360 nan 0.000 0.403 186 L N 3.353 124.516 121.223 -0.100 0.000 2.021 186 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 186 L C 1.875 178.714 176.870 -0.050 0.000 1.074 186 L CA 1.987 56.771 54.840 -0.093 0.000 0.760 186 L CB -0.371 41.618 42.059 -0.117 0.000 0.889 186 L HN 0.557 nan 8.230 nan 0.000 0.433 187 E N -0.222 119.952 120.200 -0.043 0.000 2.160 187 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 187 E C 1.894 178.501 176.600 0.011 0.000 0.991 187 E CA 1.388 57.776 56.400 -0.019 0.000 0.810 187 E CB -0.342 29.339 29.700 -0.031 0.000 0.742 187 E HN 0.628 nan 8.360 nan 0.000 0.466 188 D N 0.437 120.833 120.400 -0.008 0.000 2.117 188 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 188 D C 1.857 178.194 176.300 0.063 0.000 0.982 188 D CA 1.426 55.437 54.000 0.019 0.000 0.828 188 D CB -0.314 40.464 40.800 -0.037 0.000 0.967 188 D HN 0.153 nan 8.370 nan 0.000 0.464 189 A N 0.780 123.614 122.820 0.022 0.000 1.933 189 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 189 A C 2.364 179.979 177.584 0.052 0.000 1.175 189 A CA 0.797 52.859 52.037 0.041 0.000 0.628 189 A CB -0.691 18.328 19.000 0.031 0.000 0.814 189 A HN 0.186 nan 8.150 nan 0.000 0.444 190 I N -1.319 119.278 120.570 0.045 0.000 2.226 190 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 190 I C 2.528 178.695 176.117 0.083 0.000 1.100 190 I CA 1.900 63.227 61.300 0.045 0.000 1.374 190 I CB -0.531 37.486 38.000 0.027 0.000 1.057 190 I HN 0.564 nan 8.210 nan 0.000 0.413 191 H N 1.453 120.535 119.070 0.019 0.000 2.321 191 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 191 H C 2.113 177.485 175.328 0.072 0.000 1.087 191 H CA 1.896 57.968 56.048 0.040 0.000 1.319 191 H CB 0.061 29.837 29.762 0.023 0.000 1.379 191 H HN 0.077 nan 8.280 nan 0.000 0.501 192 I N 0.830 121.413 120.570 0.021 0.000 2.286 192 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 192 I C 2.676 178.812 176.117 0.032 0.000 1.115 192 I CA 1.294 62.588 61.300 -0.010 0.000 1.392 192 I CB -1.824 36.184 38.000 0.014 0.000 1.065 192 I HN 0.455 nan 8.210 nan 0.000 0.418 193 A N 1.088 123.932 122.820 0.041 0.000 1.877 193 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 193 A C 2.426 180.058 177.584 0.081 0.000 1.186 193 A CA 1.269 53.340 52.037 0.057 0.000 0.620 193 A CB -0.841 18.183 19.000 0.041 0.000 0.822 193 A HN 0.391 nan 8.150 nan 0.000 0.443 194 L N -0.685 120.578 121.223 0.067 0.000 2.083 194 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 194 L C 2.579 179.542 176.870 0.156 0.000 1.083 194 L CA 0.958 55.889 54.840 0.151 0.000 0.752 194 L CB -0.486 41.636 42.059 0.104 0.000 0.899 194 L HN 0.382 nan 8.230 nan 0.000 0.433 195 L N -0.919 120.314 121.223 0.016 0.000 2.027 195 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 195 L C 2.635 179.503 176.870 -0.003 0.000 1.074 195 L CA 1.555 56.389 54.840 -0.010 0.000 0.745 195 L CB -0.810 41.285 42.059 0.060 0.000 0.898 195 L HN 0.277 nan 8.230 nan 0.000 0.433 196 T N 0.113 114.777 114.554 0.184 0.000 2.746 196 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 196 T C 1.824 176.527 174.700 0.006 0.000 1.039 196 T CA 1.129 63.337 62.100 0.180 0.000 1.142 196 T CB -0.267 68.754 68.868 0.255 0.000 0.866 196 T HN 0.064 nan 8.240 nan 0.000 0.444 197 L N 1.390 122.643 121.223 0.050 0.000 2.131 197 L HA 0.072 4.412 4.340 -0.000 0.000 0.210 197 L C 2.333 179.133 176.870 -0.116 0.000 1.092 197 L CA 1.621 56.501 54.840 0.066 0.000 0.759 197 L CB -0.561 41.639 42.059 0.236 0.000 0.903 197 L HN 0.119 nan 8.230 nan 0.000 0.435 198 K N -0.769 119.386 120.400 -0.409 0.000 2.147 198 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 198 K C 1.673 177.952 176.600 -0.535 0.000 1.049 198 K CA 1.234 56.936 56.287 -0.975 0.000 0.936 198 K CB 0.115 32.051 32.500 -0.940 0.000 0.722 198 K HN 0.308 nan 8.250 nan 0.000 0.446 199 E N 0.655 120.640 120.200 -0.359 0.000 2.208 199 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 199 E C 0.751 177.234 176.600 -0.195 0.000 0.988 199 E CA 0.379 56.612 56.400 -0.278 0.000 0.828 199 E CB 0.053 29.582 29.700 -0.285 0.000 0.763 199 E HN 0.174 nan 8.360 nan 0.000 0.478 203 E N 2.362 122.544 120.200 -0.030 0.000 2.022 203 E HA 0.236 4.586 4.350 -0.000 0.000 0.190 203 E C 1.604 178.195 176.600 -0.015 0.000 0.973 203 E CA 1.349 57.730 56.400 -0.032 0.000 0.816 203 E CB -0.128 29.559 29.700 -0.021 0.000 0.781 203 E HN 0.857 nan 8.360 nan 0.000 0.456 204 G N 0.850 109.656 108.800 0.011 0.000 3.022 204 G HA2 0.012 3.972 3.960 -0.000 0.000 0.157 204 G HA3 0.012 3.972 3.960 -0.000 0.000 0.157 204 G C -0.079 174.855 174.900 0.056 0.000 1.691 204 G CA -0.460 44.655 45.100 0.024 0.000 1.079 204 G HN -0.013 nan 8.290 nan 0.000 0.549 205 E N -0.172 120.065 120.200 0.063 0.000 2.414 205 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 205 E C -1.433 175.269 176.600 0.169 0.000 1.000 205 E CA 0.168 56.620 56.400 0.087 0.000 0.914 205 E CB 1.156 30.884 29.700 0.047 0.000 0.948 205 E HN 0.162 nan 8.360 nan 0.000 0.444 206 F N 4.631 124.570 119.950 -0.020 0.000 2.646 206 F HA 0.223 4.750 4.527 -0.000 0.000 0.364 206 F C -0.607 175.183 175.800 -0.017 0.000 1.137 206 F CA -0.654 57.333 58.000 -0.022 0.000 1.085 206 F CB 0.260 39.243 39.000 -0.028 0.000 1.331 206 F HN 0.431 nan 8.300 nan 0.000 0.472 207 N N 0.923 119.456 118.700 -0.279 0.000 3.243 207 N HA 0.395 5.135 4.740 -0.000 0.000 0.280 207 N C 0.568 175.924 175.510 -0.257 0.000 1.545 207 N CA -0.577 52.327 53.050 -0.244 0.000 0.854 207 N CB 0.451 38.882 38.487 -0.094 0.000 1.612 207 N HN 0.215 nan 8.380 nan 0.000 0.577 208 G N -1.558 107.139 108.800 -0.171 0.000 2.586 208 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.215 208 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.215 208 G C -0.240 174.602 174.900 -0.097 0.000 1.128 208 G CA 0.551 45.570 45.100 -0.135 0.000 0.774 208 G HN 0.639 nan 8.290 nan 0.000 0.543 209 D N 0.617 120.967 120.400 -0.085 0.000 2.587 209 D HA 0.186 4.826 4.640 -0.000 0.000 0.233 209 D C 0.911 177.182 176.300 -0.049 0.000 1.213 209 D CA -0.458 53.511 54.000 -0.052 0.000 0.827 209 D CB 0.444 41.223 40.800 -0.034 0.000 1.006 209 D HN 0.250 nan 8.370 nan 0.000 0.490 210 I N 1.401 121.892 120.570 -0.132 0.000 2.771 210 I HA -0.342 3.828 4.170 -0.000 0.000 0.151 210 I C 0.690 176.752 176.117 -0.091 0.000 0.889 210 I CA 1.267 62.481 61.300 -0.143 0.000 2.737 210 I CB 0.147 37.974 38.000 -0.288 0.000 0.595 210 I HN 0.100 nan 8.210 nan 0.000 0.353 211 E N 6.660 126.824 120.200 -0.059 0.000 2.191 211 E HA 0.721 5.071 4.350 -0.000 0.000 0.263 211 E C -1.333 175.250 176.600 -0.029 0.000 0.881 211 E CA -0.758 55.624 56.400 -0.030 0.000 0.757 211 E CB 1.659 31.358 29.700 -0.002 0.000 1.147 211 E HN 0.462 nan 8.360 nan 0.000 0.414 212 L N 3.490 124.692 121.223 -0.034 0.000 2.455 212 L HA 0.884 5.224 4.340 -0.000 0.000 0.264 212 L C -1.726 175.105 176.870 -0.065 0.000 0.968 212 L CA -0.423 54.393 54.840 -0.040 0.000 0.827 212 L CB 1.745 43.774 42.059 -0.050 0.000 1.317 212 L HN 0.699 nan 8.230 nan 0.000 0.407 213 A N 5.063 127.833 122.820 -0.084 0.000 2.527 213 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 213 A C -1.220 176.245 177.584 -0.199 0.000 1.117 213 A CA -0.641 51.266 52.037 -0.217 0.000 0.723 213 A CB 1.796 20.601 19.000 -0.325 0.000 1.313 213 A HN 0.807 nan 8.150 nan 0.000 0.411 214 I N -1.802 118.592 120.570 -0.292 0.000 3.042 214 I HA 0.725 4.895 4.170 -0.000 0.000 0.310 214 I C -1.682 174.342 176.117 -0.155 0.000 1.117 214 I CA -1.112 60.090 61.300 -0.164 0.000 1.003 214 I CB 2.050 39.978 38.000 -0.121 0.000 1.228 214 I HN 0.295 nan 8.210 nan 0.000 0.443 215 I N 3.490 124.067 120.570 0.011 0.000 2.405 215 I HA 0.641 4.811 4.170 -0.000 0.000 0.280 215 I C 0.528 176.762 176.117 0.196 0.000 1.027 215 I CA -0.280 61.114 61.300 0.157 0.000 1.161 215 I CB 0.221 38.416 38.000 0.324 0.000 1.300 215 I HN 0.976 nan 8.210 nan 0.000 0.463 216 G N 5.199 114.078 108.800 0.131 0.000 3.392 216 G HA2 0.308 4.268 3.960 -0.000 0.000 0.185 216 G HA3 0.308 4.268 3.960 -0.000 0.000 0.185 216 G C -0.492 174.489 174.900 0.136 0.000 1.206 216 G CA -0.231 44.934 45.100 0.108 0.000 0.776 216 G HN 0.357 nan 8.290 nan 0.000 0.697 217 D N 0.701 121.134 120.400 0.055 0.000 2.344 217 D HA 0.461 5.101 4.640 -0.000 0.000 0.244 217 D C 1.056 177.360 176.300 0.008 0.000 1.134 217 D CA 1.256 55.272 54.000 0.026 0.000 0.930 217 D CB 0.763 41.571 40.800 0.014 0.000 1.175 217 D HN 0.869 nan 8.370 nan 0.000 0.437 218 G N 1.365 110.190 108.800 0.042 0.000 2.992 218 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.340 218 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.340 218 G C -2.493 172.432 174.900 0.042 0.000 1.539 218 G CA -0.896 44.229 45.100 0.042 0.000 0.997 218 G HN 0.445 nan 8.290 nan 0.000 0.561 219 P HA 0.270 nan 4.420 nan 0.000 0.275 219 P C 0.403 177.747 177.300 0.073 0.000 1.228 219 P CA -0.267 62.868 63.100 0.058 0.000 0.786 219 P CB 1.070 32.817 31.700 0.079 0.000 0.927 220 R N 1.080 121.632 120.500 0.086 0.000 2.254 220 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 220 R C 0.744 177.120 176.300 0.126 0.000 0.957 220 R CA -0.001 56.148 56.100 0.082 0.000 1.024 220 R CB -0.114 30.218 30.300 0.052 0.000 0.952 220 R HN 0.446 nan 8.270 nan 0.000 0.484 221 F N 1.997 121.962 119.950 0.025 0.000 2.427 221 F HA 0.252 4.779 4.527 -0.000 0.000 0.352 221 F C 0.022 175.836 175.800 0.023 0.000 1.100 221 F CA -0.117 57.902 58.000 0.032 0.000 1.191 221 F CB 0.517 39.527 39.000 0.016 0.000 1.128 221 F HN -0.268 nan 8.300 nan 0.000 0.533 222 R N 5.887 125.963 120.500 -0.706 0.000 2.535 222 R HA 0.249 4.589 4.340 -0.000 0.000 0.274 222 R C -1.621 174.327 176.300 -0.587 0.000 1.090 222 R CA -0.930 54.910 56.100 -0.435 0.000 0.930 222 R CB 1.515 31.716 30.300 -0.165 0.000 1.223 222 R HN 0.740 nan 8.270 nan 0.000 0.441 223 K N 5.173 125.379 120.400 -0.323 0.000 2.227 223 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 223 K C -0.241 176.297 176.600 -0.102 0.000 1.041 223 K CA -0.462 55.713 56.287 -0.187 0.000 0.905 223 K CB 0.779 33.289 32.500 0.017 0.000 1.068 223 K HN 0.513 nan 8.250 nan 0.000 0.470 224 L N 3.162 124.326 121.223 -0.099 0.000 2.452 224 L HA 0.111 4.451 4.340 -0.000 0.000 0.267 224 L C 1.082 177.926 176.870 -0.043 0.000 1.188 224 L CA -0.219 54.581 54.840 -0.067 0.000 0.821 224 L CB 0.777 42.796 42.059 -0.067 0.000 1.102 224 L HN 0.785 nan 8.230 nan 0.000 0.470 225 T N -1.979 112.554 114.554 -0.034 0.000 2.874 225 T HA 0.069 4.419 4.350 -0.000 0.000 0.281 225 T C 1.146 175.826 174.700 -0.033 0.000 0.994 225 T CA -0.268 61.818 62.100 -0.024 0.000 1.015 225 T CB 1.637 70.494 68.868 -0.017 0.000 1.028 225 T HN 0.602 nan 8.240 nan 0.000 0.523 226 S N 0.106 115.787 115.700 -0.030 0.000 2.374 226 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 226 S C 2.042 176.617 174.600 -0.042 0.000 1.037 226 S CA 1.960 60.135 58.200 -0.041 0.000 1.024 226 S CB -0.723 62.458 63.200 -0.032 0.000 0.861 226 S HN 0.836 nan 8.310 nan 0.000 0.456 227 Q N 1.016 120.798 119.800 -0.030 0.000 2.079 227 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 227 Q C 1.887 177.870 176.000 -0.028 0.000 0.974 227 Q CA 2.059 57.847 55.803 -0.026 0.000 0.840 227 Q CB -0.441 28.287 28.738 -0.018 0.000 0.898 227 Q HN 0.701 nan 8.270 nan 0.000 0.430 228 E N -0.315 119.867 120.200 -0.029 0.000 2.153 228 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 228 E C 1.939 178.518 176.600 -0.035 0.000 0.988 228 E CA 1.240 57.623 56.400 -0.029 0.000 0.811 228 E CB -0.141 29.540 29.700 -0.032 0.000 0.746 228 E HN 0.464 nan 8.360 nan 0.000 0.466 229 I N 1.375 121.916 120.570 -0.049 0.000 2.286 229 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 229 I C 2.030 178.108 176.117 -0.064 0.000 1.104 229 I CA 0.595 61.855 61.300 -0.067 0.000 1.397 229 I CB -0.283 37.655 38.000 -0.103 0.000 1.072 229 I HN 0.077 nan 8.210 nan 0.000 0.417 230 N N 1.081 119.747 118.700 -0.057 0.000 2.120 230 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 230 N C 1.394 176.893 175.510 -0.019 0.000 1.024 230 N CA 1.428 54.452 53.050 -0.043 0.000 0.852 230 N CB -0.450 38.015 38.487 -0.036 0.000 1.003 230 N HN 0.315 nan 8.380 nan 0.000 0.424 231 D N 0.779 121.170 120.400 -0.015 0.000 2.190 231 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 231 D C 1.800 178.104 176.300 0.006 0.000 0.992 231 D CA 0.932 54.929 54.000 -0.005 0.000 0.854 231 D CB -0.129 40.666 40.800 -0.009 0.000 0.936 231 D HN 0.345 nan 8.370 nan 0.000 0.462 232 R N -0.214 120.291 120.500 0.008 0.000 2.200 232 R HA 0.166 4.506 4.340 -0.000 0.000 0.208 232 R C 2.320 178.660 176.300 0.065 0.000 1.033 232 R CA 0.021 56.143 56.100 0.037 0.000 1.000 232 R CB 0.063 30.385 30.300 0.036 0.000 0.906 232 R HN 0.201 nan 8.270 nan 0.000 0.462 233 L N 0.536 121.783 121.223 0.039 0.000 2.291 233 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 233 L C 1.653 178.567 176.870 0.074 0.000 1.120 233 L CA 1.143 56.022 54.840 0.064 0.000 0.799 233 L CB -0.095 41.977 42.059 0.022 0.000 0.925 233 L HN 0.195 nan 8.230 nan 0.000 0.446 234 E N 0.185 120.414 120.200 0.049 0.000 2.208 234 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 234 E C 1.518 178.148 176.600 0.050 0.000 0.988 234 E CA 0.798 57.223 56.400 0.042 0.000 0.828 234 E CB 0.045 29.760 29.700 0.024 0.000 0.763 234 E HN 0.402 nan 8.360 nan 0.000 0.478 235 A N 1.254 124.111 122.820 0.062 0.000 2.532 235 A HA 0.130 4.450 4.320 -0.000 0.000 0.273 235 A C 0.457 178.125 177.584 0.140 0.000 1.342 235 A CA -0.280 51.793 52.037 0.060 0.000 0.929 235 A CB -0.008 19.005 19.000 0.022 0.000 1.051 235 A HN 0.092 nan 8.150 nan 0.000 0.521 236 L N 0.000 121.317 121.223 0.156 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.965 54.840 0.208 0.000 0.813 236 L CB 0.000 42.143 42.059 0.140 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502