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 1r0b_1_E DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 2 N N 1.438 120.143 118.700 0.008 0.000 2.231 2 N HA 0.327 5.065 4.740 -0.003 0.000 0.223 2 N C -2.043 173.512 175.510 0.076 0.000 1.329 2 N CA -0.396 52.681 53.050 0.046 0.000 0.889 2 N CB 0.060 38.583 38.487 0.059 0.000 1.125 2 N HN 0.217 nan 8.380 nan 0.000 0.447 3 P HA 0.080 nan 4.420 nan 0.000 0.242 3 P C -0.108 177.234 177.300 0.070 0.000 1.197 3 P CA 0.873 64.009 63.100 0.060 0.000 0.765 3 P CB 0.205 31.932 31.700 0.045 0.000 0.936 4 L N -2.983 118.297 121.223 0.095 0.000 3.267 4 L HA 0.252 4.590 4.340 -0.003 0.000 0.289 4 L C -0.139 176.796 176.870 0.108 0.000 1.260 4 L CA -0.627 54.265 54.840 0.086 0.000 1.034 4 L CB 0.181 42.291 42.059 0.085 0.000 1.413 4 L HN -0.054 nan 8.230 nan 0.000 0.594 5 Y N 2.452 122.756 120.300 0.007 0.000 2.436 5 Y HA 0.102 4.650 4.550 -0.003 0.000 0.336 5 Y C 1.128 177.016 175.900 -0.019 0.000 1.049 5 Y CA -0.007 58.095 58.100 0.002 0.000 1.294 5 Y CB 0.409 38.871 38.460 0.003 0.000 1.179 5 Y HN 0.196 nan 8.280 nan 0.000 0.520 6 Q N 1.890 121.332 119.800 -0.597 0.000 2.406 6 Q HA -0.255 4.083 4.340 -0.003 0.000 0.236 6 Q C -0.431 175.371 176.000 -0.330 0.000 0.799 6 Q CA 0.987 56.479 55.803 -0.519 0.000 1.286 6 Q CB -0.947 27.424 28.738 -0.613 0.000 1.615 6 Q HN 0.646 nan 8.270 nan 0.000 0.621 7 K N 0.999 121.277 120.400 -0.204 0.000 2.126 7 K HA 0.302 4.620 4.320 -0.003 0.000 0.257 7 K C 0.262 176.777 176.600 -0.142 0.000 1.007 7 K CA -0.330 55.853 56.287 -0.173 0.000 0.928 7 K CB 0.465 32.936 32.500 -0.048 0.000 1.013 7 K HN 0.101 nan 8.250 nan 0.000 0.473 8 H N 1.562 120.622 119.070 -0.016 0.000 2.525 8 H HA 0.241 4.796 4.556 -0.003 0.000 0.339 8 H C 0.052 175.387 175.328 0.012 0.000 1.109 8 H CA -0.332 55.710 56.048 -0.010 0.000 1.352 8 H CB 0.869 30.620 29.762 -0.019 0.000 1.461 8 H HN 0.209 nan 8.280 nan 0.000 0.533 9 I N 5.290 125.955 120.570 0.159 0.000 2.442 9 I HA -0.003 4.166 4.170 -0.003 0.000 0.279 9 I C 0.825 176.997 176.117 0.091 0.000 1.081 9 I CA -0.114 61.258 61.300 0.119 0.000 1.197 9 I CB 0.218 38.298 38.000 0.133 0.000 1.394 9 I HN 0.459 nan 8.210 nan 0.000 0.488 10 I N 1.917 122.531 120.570 0.073 0.000 2.947 10 I HA 0.106 4.275 4.170 -0.003 0.000 0.263 10 I C 1.080 177.224 176.117 0.045 0.000 1.130 10 I CA 0.822 62.142 61.300 0.034 0.000 1.448 10 I CB -0.139 37.863 38.000 0.003 0.000 1.222 10 I HN 0.419 nan 8.210 nan 0.000 0.453 11 S N 0.481 116.214 115.700 0.056 0.000 2.548 11 S HA 0.436 4.904 4.470 -0.003 0.000 0.276 11 S C 0.735 175.380 174.600 0.076 0.000 1.129 11 S CA -0.588 57.651 58.200 0.065 0.000 0.931 11 S CB 1.303 64.529 63.200 0.043 0.000 1.068 11 S HN 0.041 nan 8.310 nan 0.000 0.480 12 I N 4.077 124.702 120.570 0.092 0.000 2.530 12 I HA -0.134 4.034 4.170 -0.003 0.000 0.257 12 I C 2.238 178.397 176.117 0.070 0.000 1.179 12 I CA 1.265 62.619 61.300 0.091 0.000 1.440 12 I CB -1.394 36.666 38.000 0.100 0.000 1.087 12 I HN 0.813 nan 8.210 nan 0.000 0.440 13 N N 0.697 119.434 118.700 0.061 0.000 2.443 13 N HA -0.166 4.573 4.740 -0.003 0.000 0.184 13 N C 0.825 176.355 175.510 0.032 0.000 1.037 13 N CA 0.698 53.774 53.050 0.044 0.000 0.896 13 N CB 0.206 38.717 38.487 0.039 0.000 0.959 13 N HN 0.306 nan 8.380 nan 0.000 0.442 14 D N 0.125 120.547 120.400 0.038 0.000 2.349 14 D HA 0.126 4.764 4.640 -0.003 0.000 0.214 14 D C -0.034 176.287 176.300 0.036 0.000 1.063 14 D CA 0.240 54.259 54.000 0.032 0.000 0.847 14 D CB 0.730 41.552 40.800 0.036 0.000 0.933 14 D HN 0.288 nan 8.370 nan 0.000 0.513 15 L N 0.780 122.030 121.223 0.043 0.000 2.334 15 L HA 0.301 4.639 4.340 -0.003 0.000 0.276 15 L C 0.732 177.618 176.870 0.026 0.000 1.014 15 L CA -0.727 54.139 54.840 0.044 0.000 0.815 15 L CB 1.928 44.027 42.059 0.067 0.000 1.268 15 L HN -0.168 nan 8.230 nan 0.000 0.428 16 S N 0.965 116.673 115.700 0.014 0.000 2.693 16 S HA 0.338 4.806 4.470 -0.003 0.000 0.276 16 S C 0.798 175.376 174.600 -0.036 0.000 1.192 16 S CA -0.682 57.507 58.200 -0.018 0.000 0.994 16 S CB 1.822 65.011 63.200 -0.019 0.000 1.012 16 S HN 0.695 nan 8.310 nan 0.000 0.550 17 R N 0.882 121.314 120.500 -0.115 0.000 2.094 17 R HA -0.163 4.175 4.340 -0.003 0.000 0.239 17 R C 1.225 177.486 176.300 -0.064 0.000 1.137 17 R CA 2.547 58.520 56.100 -0.211 0.000 0.943 17 R CB -1.220 28.864 30.300 -0.359 0.000 0.850 17 R HN 0.802 nan 8.270 nan 0.000 0.433 18 D N 0.436 120.813 120.400 -0.040 0.000 2.116 18 D HA -0.186 4.452 4.640 -0.003 0.000 0.193 18 D C 1.477 177.803 176.300 0.044 0.000 0.998 18 D CA 1.811 55.816 54.000 0.009 0.000 0.836 18 D CB -0.358 40.444 40.800 0.003 0.000 0.951 18 D HN 0.368 nan 8.370 nan 0.000 0.449 19 D N 0.023 120.449 120.400 0.043 0.000 2.104 19 D HA -0.120 4.519 4.640 -0.003 0.000 0.194 19 D C 2.360 178.718 176.300 0.096 0.000 0.994 19 D CA 0.568 54.607 54.000 0.065 0.000 0.830 19 D CB -0.300 40.536 40.800 0.059 0.000 0.959 19 D HN 0.249 nan 8.370 nan 0.000 0.452 20 L N 0.844 122.137 121.223 0.117 0.000 1.994 20 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 20 L C 2.141 179.126 176.870 0.190 0.000 1.071 20 L CA 1.221 56.167 54.840 0.177 0.000 0.745 20 L CB -0.563 41.653 42.059 0.261 0.000 0.892 20 L HN 0.045 nan 8.230 nan 0.000 0.431 21 N N -0.164 118.652 118.700 0.194 0.000 2.205 21 N HA -0.228 4.511 4.740 -0.003 0.000 0.186 21 N C 1.782 177.369 175.510 0.128 0.000 1.015 21 N CA 0.758 53.913 53.050 0.175 0.000 0.862 21 N CB -0.105 38.475 38.487 0.155 0.000 0.986 21 N HN 0.150 nan 8.380 nan 0.000 0.429 22 L N 1.145 122.433 121.223 0.109 0.000 2.046 22 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 22 L C 1.924 178.857 176.870 0.105 0.000 1.077 22 L CA 1.436 56.331 54.840 0.092 0.000 0.747 22 L CB -0.435 41.671 42.059 0.079 0.000 0.896 22 L HN -0.049 nan 8.230 nan 0.000 0.432 23 V N -0.459 119.528 119.914 0.120 0.000 2.379 23 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 23 V C 2.559 178.751 176.094 0.162 0.000 1.044 23 V CA 1.822 64.198 62.300 0.127 0.000 1.036 23 V CB -0.650 31.250 31.823 0.127 0.000 0.664 23 V HN 0.426 nan 8.190 nan 0.000 0.453 24 L N 0.387 121.727 121.223 0.195 0.000 2.046 24 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 24 L C 2.797 179.803 176.870 0.228 0.000 1.077 24 L CA 1.580 56.584 54.840 0.273 0.000 0.747 24 L CB -0.913 41.271 42.059 0.209 0.000 0.896 24 L HN 0.364 nan 8.230 nan 0.000 0.432 25 A N -0.164 122.744 122.820 0.146 0.000 1.877 25 A HA -0.209 4.110 4.320 -0.003 0.000 0.216 25 A C 2.389 180.041 177.584 0.114 0.000 1.186 25 A CA 2.433 54.535 52.037 0.108 0.000 0.620 25 A CB -0.978 18.070 19.000 0.081 0.000 0.822 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 T N 0.349 114.970 114.554 0.111 0.000 2.708 26 T HA -0.049 4.299 4.350 -0.003 0.000 0.266 26 T C 2.223 176.988 174.700 0.108 0.000 1.037 26 T CA 1.685 63.842 62.100 0.095 0.000 1.146 26 T CB -0.527 68.393 68.868 0.086 0.000 0.865 26 T HN 0.621 nan 8.240 nan 0.000 0.435 27 A N 1.385 124.292 122.820 0.145 0.000 1.948 27 A HA 0.038 4.356 4.320 -0.003 0.000 0.220 27 A C 2.595 180.282 177.584 0.171 0.000 1.177 27 A CA 2.012 54.129 52.037 0.134 0.000 0.636 27 A CB -1.023 18.049 19.000 0.119 0.000 0.815 27 A HN 0.532 nan 8.150 nan 0.000 0.449 28 A N -0.601 122.377 122.820 0.262 0.000 1.929 28 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 28 A C 2.120 179.741 177.584 0.061 0.000 1.176 28 A CA 1.568 53.715 52.037 0.183 0.000 0.628 28 A CB -0.327 18.750 19.000 0.128 0.000 0.816 28 A HN 0.521 nan 8.150 nan 0.000 0.444 29 K N -0.475 119.963 120.400 0.063 0.000 2.057 29 K HA 0.010 4.328 4.320 -0.003 0.000 0.206 29 K C 1.823 178.442 176.600 0.032 0.000 1.050 29 K CA 1.254 57.564 56.287 0.038 0.000 0.935 29 K CB -0.332 32.194 32.500 0.043 0.000 0.715 29 K HN 0.418 nan 8.250 nan 0.000 0.439 30 L N 1.183 122.433 121.223 0.046 0.000 2.141 30 L HA -0.142 4.197 4.340 -0.003 0.000 0.209 30 L C 2.531 179.429 176.870 0.047 0.000 1.094 30 L CA 1.086 55.960 54.840 0.057 0.000 0.763 30 L CB -0.225 41.883 42.059 0.082 0.000 0.908 30 L HN 0.133 nan 8.230 nan 0.000 0.437 31 K N 0.158 120.540 120.400 -0.030 0.000 2.147 31 K HA -0.188 4.131 4.320 -0.003 0.000 0.205 31 K C 1.958 178.485 176.600 -0.120 0.000 1.049 31 K CA 1.317 57.466 56.287 -0.230 0.000 0.936 31 K CB 0.037 32.166 32.500 -0.619 0.000 0.722 31 K HN 0.310 nan 8.250 nan 0.000 0.446 32 A N 0.896 123.682 122.820 -0.056 0.000 1.862 32 A HA 0.016 4.334 4.320 -0.003 0.000 0.211 32 A C 0.301 177.886 177.584 0.003 0.000 1.220 32 A CA 0.847 52.869 52.037 -0.026 0.000 0.616 32 A CB -0.146 18.845 19.000 -0.016 0.000 0.878 32 A HN 0.325 nan 8.150 nan 0.000 0.453 33 N N 0.798 119.505 118.700 0.013 0.000 2.609 33 N HA 0.452 5.190 4.740 -0.003 0.000 0.234 33 N C -3.007 172.522 175.510 0.032 0.000 1.001 33 N CA -1.198 51.865 53.050 0.021 0.000 0.926 33 N CB 1.051 39.549 38.487 0.018 0.000 1.130 33 N HN 0.185 nan 8.380 nan 0.000 0.510 34 P HA 0.049 nan 4.420 nan 0.000 0.269 34 P C -0.649 176.674 177.300 0.040 0.000 1.215 34 P CA -0.021 63.110 63.100 0.051 0.000 0.780 34 P CB 0.620 32.354 31.700 0.056 0.000 0.898 35 Q N 2.034 121.859 119.800 0.041 0.000 3.300 35 Q HA 0.178 4.516 4.340 -0.003 0.000 0.271 35 Q C -1.981 174.038 176.000 0.032 0.000 0.926 35 Q CA -1.363 54.459 55.803 0.032 0.000 0.788 35 Q CB 0.913 29.669 28.738 0.030 0.000 1.385 35 Q HN 0.323 nan 8.270 nan 0.000 0.424 36 P HA -0.195 nan 4.420 nan 0.000 0.229 36 P C 0.253 177.571 177.300 0.030 0.000 1.147 36 P CA 1.392 64.513 63.100 0.035 0.000 0.766 36 P CB 0.326 32.045 31.700 0.032 0.000 0.775 37 E N -2.913 117.297 120.200 0.018 0.000 2.789 37 E HA 0.102 4.450 4.350 -0.003 0.000 0.217 37 E C 1.204 177.801 176.600 -0.006 0.000 0.970 37 E CA -0.363 56.039 56.400 0.002 0.000 1.201 37 E CB -0.550 29.141 29.700 -0.014 0.000 1.069 37 E HN 0.103 nan 8.360 nan 0.000 0.499 38 L N 0.693 121.922 121.223 0.011 0.000 1.997 38 L HA -0.130 4.208 4.340 -0.003 0.000 0.216 38 L C 1.114 177.993 176.870 0.015 0.000 1.074 38 L CA 2.022 56.871 54.840 0.015 0.000 0.763 38 L CB -0.255 41.822 42.059 0.030 0.000 0.890 38 L HN 0.130 nan 8.230 nan 0.000 0.434 39 L N -0.154 121.084 121.223 0.026 0.000 3.048 39 L HA 0.151 4.490 4.340 -0.003 0.000 0.234 39 L C 1.613 178.502 176.870 0.031 0.000 1.318 39 L CA -0.207 54.655 54.840 0.036 0.000 1.109 39 L CB -0.204 41.885 42.059 0.051 0.000 1.480 39 L HN 0.259 nan 8.230 nan 0.000 0.495 40 K N 0.735 121.128 120.400 -0.012 0.000 2.000 40 K HA -0.207 4.111 4.320 -0.003 0.000 0.218 40 K C 0.896 177.549 176.600 0.089 0.000 1.053 40 K CA 1.792 58.061 56.287 -0.030 0.000 0.946 40 K CB -0.060 32.314 32.500 -0.210 0.000 0.723 40 K HN 0.550 nan 8.250 nan 0.000 0.446 41 H N 0.226 119.320 119.070 0.040 0.000 2.660 41 H HA 0.129 4.684 4.556 -0.003 0.000 0.310 41 H C -0.463 174.890 175.328 0.041 0.000 1.080 41 H CA -0.780 55.291 56.048 0.039 0.000 1.145 41 H CB 0.419 30.203 29.762 0.038 0.000 1.432 41 H HN -0.042 nan 8.280 nan 0.000 0.542 42 K N 1.398 121.886 120.400 0.147 0.000 2.118 42 K HA 0.377 4.695 4.320 -0.003 0.000 0.254 42 K C -0.439 176.207 176.600 0.076 0.000 0.961 42 K CA -0.838 55.508 56.287 0.100 0.000 0.876 42 K CB 2.868 35.416 32.500 0.080 0.000 1.077 42 K HN -0.091 nan 8.250 nan 0.000 0.440 43 V N 4.284 124.238 119.914 0.065 0.000 2.385 43 V HA 0.361 4.479 4.120 -0.003 0.000 0.277 43 V C -0.049 176.075 176.094 0.049 0.000 1.012 43 V CA -0.702 61.629 62.300 0.052 0.000 0.832 43 V CB 0.736 32.593 31.823 0.058 0.000 1.028 43 V HN 0.576 nan 8.190 nan 0.000 0.436 44 I N 3.245 123.834 120.570 0.032 0.000 2.488 44 I HA 0.728 4.897 4.170 -0.003 0.000 0.299 44 I C 0.650 176.776 176.117 0.016 0.000 0.984 44 I CA -0.421 60.896 61.300 0.029 0.000 1.250 44 I CB 1.727 39.747 38.000 0.034 0.000 1.389 44 I HN 0.601 nan 8.210 nan 0.000 0.488 45 A N 3.863 126.689 122.820 0.011 0.000 2.292 45 A HA 0.518 4.836 4.320 -0.003 0.000 0.319 45 A C -0.217 177.333 177.584 -0.056 0.000 1.206 45 A CA -0.365 51.668 52.037 -0.007 0.000 0.835 45 A CB 1.106 20.120 19.000 0.024 0.000 1.164 45 A HN 0.601 nan 8.150 nan 0.000 0.505 46 S N 1.768 117.425 115.700 -0.072 0.000 2.488 46 S HA 0.388 4.857 4.470 -0.003 0.000 0.310 46 S C -0.732 173.774 174.600 -0.157 0.000 1.093 46 S CA -0.426 57.755 58.200 -0.032 0.000 1.129 46 S CB -0.591 62.614 63.200 0.008 0.000 0.989 46 S HN 0.716 nan 8.310 nan 0.000 0.479 47 C N 6.053 125.198 119.300 -0.258 0.000 2.223 47 C HA 0.529 4.987 4.460 -0.003 0.000 0.324 47 C C -0.538 174.253 174.990 -0.332 0.000 1.196 47 C CA -0.784 57.817 59.018 -0.695 0.000 1.628 47 C CB -1.620 25.891 27.740 -0.381 0.000 2.229 47 C HN 0.780 nan 8.230 nan 0.000 0.486 48 F N 3.213 122.854 119.950 -0.516 0.000 2.325 48 F HA 0.398 4.923 4.527 -0.003 0.000 0.369 48 F C 0.480 176.254 175.800 -0.044 0.000 1.095 48 F CA -1.027 56.898 58.000 -0.126 0.000 1.082 48 F CB 0.483 39.415 39.000 -0.113 0.000 1.289 48 F HN 0.529 nan 8.300 nan 0.000 0.462 49 F N 0.674 120.659 119.950 0.057 0.000 2.773 49 F HA 0.156 4.681 4.527 -0.003 0.000 0.304 49 F C 0.836 176.612 175.800 -0.040 0.000 1.129 49 F CA 0.015 58.038 58.000 0.040 0.000 1.378 49 F CB -0.226 38.663 39.000 -0.185 0.000 1.095 49 F HN 0.351 nan 8.300 nan 0.000 0.565 50 E N -0.002 120.304 120.200 0.178 0.000 2.383 50 E HA 0.638 4.986 4.350 -0.003 0.000 0.275 50 E C -0.789 175.911 176.600 0.167 0.000 0.918 50 E CA -1.094 55.377 56.400 0.119 0.000 0.764 50 E CB 1.930 31.672 29.700 0.070 0.000 1.252 50 E HN -0.044 nan 8.360 nan 0.000 0.449 51 A N 1.914 124.802 122.820 0.114 0.000 2.587 51 A HA 0.364 4.682 4.320 -0.003 0.000 0.233 51 A C -0.040 177.628 177.584 0.140 0.000 1.049 51 A CA 1.034 53.133 52.037 0.104 0.000 0.754 51 A CB 0.233 19.273 19.000 0.066 0.000 0.977 51 A HN 0.419 nan 8.150 nan 0.000 0.509 52 S N 0.467 116.226 115.700 0.098 0.000 2.578 52 S HA 0.540 5.008 4.470 -0.003 0.000 0.285 52 S C 0.267 174.863 174.600 -0.007 0.000 1.126 52 S CA 0.134 58.387 58.200 0.088 0.000 0.878 52 S CB 0.989 64.305 63.200 0.193 0.000 1.091 52 S HN 0.840 nan 8.310 nan 0.000 0.450 53 T N 3.408 117.972 114.554 0.017 0.000 3.238 53 T HA 0.234 4.582 4.350 -0.003 0.000 0.242 53 T C 1.736 176.436 174.700 0.002 0.000 0.980 53 T CA 0.155 62.252 62.100 -0.005 0.000 1.235 53 T CB -0.211 68.668 68.868 0.018 0.000 1.069 53 T HN 0.529 nan 8.240 nan 0.000 0.407 54 R N 0.996 121.525 120.500 0.049 0.000 2.064 54 R HA 0.020 4.359 4.340 -0.003 0.000 0.228 54 R C 2.690 179.053 176.300 0.105 0.000 1.144 54 R CA 1.820 57.961 56.100 0.067 0.000 0.932 54 R CB -0.817 29.535 30.300 0.087 0.000 0.833 54 R HN 0.209 nan 8.270 nan 0.000 0.429 55 T N 0.484 115.154 114.554 0.193 0.000 2.737 55 T HA -0.221 4.127 4.350 -0.003 0.000 0.269 55 T C 1.763 176.649 174.700 0.310 0.000 1.040 55 T CA 1.652 63.955 62.100 0.337 0.000 1.142 55 T CB -0.163 68.994 68.868 0.482 0.000 0.861 55 T HN 0.255 nan 8.240 nan 0.000 0.456 56 R N 0.076 120.551 120.500 -0.042 0.000 2.112 56 R HA 0.190 4.529 4.340 -0.003 0.000 0.216 56 R C 2.262 178.465 176.300 -0.161 0.000 1.080 56 R CA 0.527 56.354 56.100 -0.455 0.000 0.996 56 R CB -0.105 29.430 30.300 -1.275 0.000 0.902 56 R HN 0.342 nan 8.270 nan 0.000 0.449 57 L N 0.692 121.861 121.223 -0.090 0.000 2.240 57 L HA -0.050 4.289 4.340 -0.003 0.000 0.211 57 L C 2.483 179.358 176.870 0.009 0.000 1.106 57 L CA 1.182 55.999 54.840 -0.038 0.000 0.793 57 L CB -0.252 41.784 42.059 -0.038 0.000 0.927 57 L HN 0.325 nan 8.230 nan 0.000 0.446 58 S N -0.365 115.354 115.700 0.031 0.000 2.362 58 S HA -0.152 4.317 4.470 -0.003 0.000 0.221 58 S C 1.990 176.597 174.600 0.012 0.000 1.032 58 S CA 0.475 58.674 58.200 -0.002 0.000 0.973 58 S CB -0.805 62.389 63.200 -0.010 0.000 0.849 58 S HN 0.271 nan 8.310 nan 0.000 0.465 59 F N 2.341 122.300 119.950 0.015 0.000 2.069 59 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 59 F C 2.794 178.597 175.800 0.004 0.000 1.113 59 F CA 2.107 60.131 58.000 0.040 0.000 1.214 59 F CB -0.213 38.861 39.000 0.123 0.000 0.978 59 F HN 0.257 nan 8.300 nan 0.000 0.474 60 E N -0.767 119.578 120.200 0.242 0.000 2.038 60 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 60 E C 2.053 178.710 176.600 0.095 0.000 1.000 60 E CA 1.946 58.415 56.400 0.115 0.000 0.803 60 E CB -0.397 29.336 29.700 0.054 0.000 0.750 60 E HN 0.326 nan 8.360 nan 0.000 0.448 61 T N 0.631 115.246 114.554 0.102 0.000 2.778 61 T HA -0.155 4.193 4.350 -0.003 0.000 0.269 61 T C 2.043 176.782 174.700 0.065 0.000 1.050 61 T CA 1.311 63.478 62.100 0.112 0.000 1.137 61 T CB -0.170 68.713 68.868 0.025 0.000 0.860 61 T HN 0.048 nan 8.240 nan 0.000 0.468 62 S N 1.070 116.771 115.700 0.000 0.000 2.355 62 S HA -0.015 4.453 4.470 -0.003 0.000 0.222 62 S C 2.056 176.654 174.600 -0.004 0.000 1.031 62 S CA 1.145 59.320 58.200 -0.043 0.000 0.993 62 S CB -0.351 62.767 63.200 -0.136 0.000 0.859 62 S HN 0.429 nan 8.310 nan 0.000 0.453 63 M N 0.552 120.150 119.600 -0.003 0.000 2.202 63 M HA -0.143 4.335 4.480 -0.003 0.000 0.262 63 M C 1.996 178.239 176.300 -0.094 0.000 1.063 63 M CA 1.266 56.537 55.300 -0.050 0.000 1.097 63 M CB -0.413 32.130 32.600 -0.095 0.000 1.382 63 M HN 0.315 nan 8.290 nan 0.000 0.413 64 H N -0.245 118.845 119.070 0.033 0.000 2.333 64 H HA 0.040 4.594 4.556 -0.003 0.000 0.302 64 H C 2.262 177.601 175.328 0.018 0.000 1.075 64 H CA 1.183 57.245 56.048 0.024 0.000 1.348 64 H CB -0.199 29.571 29.762 0.012 0.000 1.393 64 H HN 0.224 nan 8.280 nan 0.000 0.509 65 R N 0.907 121.486 120.500 0.132 0.000 2.133 65 R HA -0.106 4.233 4.340 -0.003 0.000 0.247 65 R C 2.107 178.446 176.300 0.065 0.000 1.151 65 R CA 0.686 56.831 56.100 0.076 0.000 0.971 65 R CB -0.868 29.457 30.300 0.041 0.000 0.866 65 R HN 0.341 nan 8.270 nan 0.000 0.447 66 L N 0.222 121.478 121.223 0.054 0.000 2.627 66 L HA 0.185 4.523 4.340 -0.003 0.000 0.232 66 L C 0.707 177.605 176.870 0.048 0.000 1.150 66 L CA 0.274 55.141 54.840 0.045 0.000 0.917 66 L CB -0.375 41.706 42.059 0.038 0.000 1.104 66 L HN 0.319 nan 8.230 nan 0.000 0.445 67 G N 1.184 110.026 108.800 0.069 0.000 2.323 67 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.292 67 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.292 67 G C 0.212 175.154 174.900 0.070 0.000 1.040 67 G CA 0.361 45.511 45.100 0.083 0.000 0.942 67 G HN 0.552 nan 8.290 nan 0.000 0.506 68 A N -0.639 122.200 122.820 0.031 0.000 2.330 68 A HA 0.928 5.247 4.320 -0.003 0.000 0.329 68 A C 0.473 178.028 177.584 -0.047 0.000 1.135 68 A CA 0.221 52.264 52.037 0.010 0.000 0.817 68 A CB 1.449 20.449 19.000 0.000 0.000 1.269 68 A HN 0.906 nan 8.150 nan 0.000 0.469 69 S N -0.620 115.076 115.700 -0.006 0.000 2.617 69 S HA 0.616 5.084 4.470 -0.003 0.000 0.283 69 S C -0.372 174.200 174.600 -0.047 0.000 1.189 69 S CA -0.450 57.746 58.200 -0.007 0.000 1.036 69 S CB 1.341 64.570 63.200 0.049 0.000 1.014 69 S HN 0.621 nan 8.310 nan 0.000 0.522 70 V N 2.554 122.443 119.914 -0.043 0.000 2.680 70 V HA 0.804 4.922 4.120 -0.003 0.000 0.309 70 V C -0.376 175.724 176.094 0.010 0.000 1.052 70 V CA -0.747 61.533 62.300 -0.033 0.000 0.908 70 V CB 1.533 33.316 31.823 -0.067 0.000 1.001 70 V HN 0.769 nan 8.190 nan 0.000 0.431 71 V N 0.521 120.440 119.914 0.008 0.000 3.087 71 V HA 1.144 5.262 4.120 -0.003 0.000 0.306 71 V C -0.140 175.955 176.094 0.002 0.000 1.187 71 V CA 0.272 62.585 62.300 0.020 0.000 0.999 71 V CB 1.456 33.301 31.823 0.037 0.000 1.049 71 V HN 1.615 nan 8.190 nan 0.000 0.431 72 G N 1.960 110.766 108.800 0.011 0.000 2.351 72 G HA2 0.594 4.553 3.960 -0.003 0.000 0.279 72 G HA3 0.594 4.553 3.960 -0.003 0.000 0.279 72 G C -1.606 173.304 174.900 0.018 0.000 1.297 72 G CA -0.028 45.029 45.100 -0.073 0.000 0.886 72 G HN 2.208 nan 8.290 nan 0.000 0.493 73 F N -1.163 118.759 119.950 -0.047 0.000 2.608 73 F HA 0.726 5.251 4.527 -0.003 0.000 0.309 73 F C 0.648 176.402 175.800 -0.077 0.000 1.103 73 F CA -0.341 57.608 58.000 -0.086 0.000 0.954 73 F CB 1.747 40.661 39.000 -0.143 0.000 1.267 73 F HN 0.610 nan 8.300 nan 0.000 0.444 74 S N -0.961 114.792 115.700 0.089 0.000 2.524 74 S HA 0.228 4.696 4.470 -0.003 0.000 0.215 74 S C -0.476 174.187 174.600 0.105 0.000 0.986 74 S CA 0.257 58.477 58.200 0.034 0.000 0.911 74 S CB -0.189 62.981 63.200 -0.050 0.000 0.805 74 S HN 0.716 nan 8.310 nan 0.000 0.501 75 D N 1.158 121.649 120.400 0.151 0.000 2.602 75 D HA 0.359 4.997 4.640 -0.003 0.000 0.245 75 D C 0.822 177.126 176.300 0.007 0.000 1.325 75 D CA -0.171 53.875 54.000 0.076 0.000 0.952 75 D CB 1.735 42.551 40.800 0.027 0.000 1.317 75 D HN 0.002 nan 8.370 nan 0.000 0.577 76 S N 2.375 118.036 115.700 -0.066 0.000 2.442 76 S HA -0.158 4.311 4.470 -0.003 0.000 0.236 76 S C 2.143 176.606 174.600 -0.227 0.000 1.007 76 S CA 0.719 58.734 58.200 -0.308 0.000 0.965 76 S CB -0.240 62.868 63.200 -0.153 0.000 0.773 76 S HN 0.508 nan 8.310 nan 0.000 0.504 77 A N 3.669 126.421 122.820 -0.113 0.000 1.927 77 A HA -0.237 4.082 4.320 -0.003 0.000 0.220 77 A C 1.895 179.415 177.584 -0.108 0.000 1.185 77 A CA 1.916 53.902 52.037 -0.084 0.000 0.639 77 A CB -1.117 17.855 19.000 -0.047 0.000 0.820 77 A HN 0.854 nan 8.150 nan 0.000 0.451 78 N N -0.437 118.185 118.700 -0.130 0.000 2.383 78 N HA 0.057 4.795 4.740 -0.003 0.000 0.192 78 N C 0.380 175.781 175.510 -0.180 0.000 1.141 78 N CA 0.804 53.780 53.050 -0.123 0.000 0.851 78 N CB -0.513 37.925 38.487 -0.082 0.000 0.976 78 N HN 0.464 nan 8.380 nan 0.000 0.465 79 T N -3.668 110.714 114.554 -0.286 0.000 2.943 79 T HA 0.337 4.685 4.350 -0.003 0.000 0.284 79 T C 1.070 175.647 174.700 -0.205 0.000 1.015 79 T CA -0.579 61.317 62.100 -0.339 0.000 1.042 79 T CB 1.452 69.905 68.868 -0.692 0.000 1.055 79 T HN 0.105 nan 8.240 nan 0.000 0.500 80 S N 0.970 116.582 115.700 -0.147 0.000 2.500 80 S HA -0.100 4.368 4.470 -0.003 0.000 0.239 80 S C 1.703 176.257 174.600 -0.077 0.000 0.989 80 S CA 0.451 58.599 58.200 -0.086 0.000 0.951 80 S CB -0.743 62.426 63.200 -0.051 0.000 0.759 80 S HN 0.638 nan 8.310 nan 0.000 0.523 81 L N 1.714 122.873 121.223 -0.107 0.000 2.291 81 L HA 0.230 4.568 4.340 -0.003 0.000 0.214 81 L C 1.937 178.784 176.870 -0.037 0.000 1.120 81 L CA 1.392 56.206 54.840 -0.043 0.000 0.799 81 L CB -0.669 41.398 42.059 0.014 0.000 0.925 81 L HN 0.344 nan 8.230 nan 0.000 0.446 82 G N -1.477 107.276 108.800 -0.080 0.000 2.729 82 G HA2 -0.034 3.925 3.960 -0.003 0.000 0.211 82 G HA3 -0.034 3.925 3.960 -0.003 0.000 0.211 82 G C 1.290 176.162 174.900 -0.047 0.000 1.182 82 G CA -0.142 44.924 45.100 -0.056 0.000 0.851 82 G HN 0.112 nan 8.290 nan 0.000 0.607 83 K N 0.848 121.212 120.400 -0.059 0.000 2.365 83 K HA 0.063 4.381 4.320 -0.003 0.000 0.199 83 K C 1.402 177.981 176.600 -0.035 0.000 1.045 83 K CA 0.685 56.945 56.287 -0.044 0.000 0.962 83 K CB 0.128 32.599 32.500 -0.049 0.000 0.759 83 K HN 0.306 nan 8.250 nan 0.000 0.469 84 K N -0.620 119.758 120.400 -0.037 0.000 2.413 84 K HA 0.138 4.457 4.320 -0.003 0.000 0.204 84 K C 0.324 176.910 176.600 -0.023 0.000 1.041 84 K CA 0.294 56.564 56.287 -0.028 0.000 1.082 84 K CB 1.171 33.654 32.500 -0.028 0.000 0.871 84 K HN 0.152 nan 8.250 nan 0.000 0.535 85 G N 2.854 111.640 108.800 -0.022 0.000 2.272 85 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.280 85 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.280 85 G C -0.251 174.638 174.900 -0.019 0.000 1.067 85 G CA 0.439 45.528 45.100 -0.017 0.000 0.902 85 G HN 0.450 nan 8.290 nan 0.000 0.500 86 E N 0.061 120.249 120.200 -0.020 0.000 2.345 86 E HA 0.591 4.940 4.350 -0.003 0.000 0.259 86 E C 1.323 177.907 176.600 -0.027 0.000 1.117 86 E CA 0.050 56.436 56.400 -0.024 0.000 0.913 86 E CB 0.585 30.272 29.700 -0.021 0.000 1.057 86 E HN 0.432 nan 8.360 nan 0.000 0.432 87 T N 0.356 114.878 114.554 -0.054 0.000 2.881 87 T HA 0.125 4.474 4.350 -0.003 0.000 0.278 87 T C 0.962 175.603 174.700 -0.098 0.000 0.982 87 T CA -0.794 61.255 62.100 -0.084 0.000 0.989 87 T CB 1.007 69.796 68.868 -0.132 0.000 1.058 87 T HN 0.442 nan 8.240 nan 0.000 0.529 88 L N 1.603 122.745 121.223 -0.135 0.000 2.072 88 L HA 0.235 4.573 4.340 -0.003 0.000 0.205 88 L C 2.778 179.490 176.870 -0.264 0.000 1.079 88 L CA 2.178 56.929 54.840 -0.149 0.000 0.752 88 L CB -1.535 40.396 42.059 -0.214 0.000 0.906 88 L HN 0.938 nan 8.230 nan 0.000 0.436 89 A N -0.569 121.954 122.820 -0.495 0.000 1.908 89 A HA -0.271 4.048 4.320 -0.003 0.000 0.218 89 A C 1.969 179.191 177.584 -0.604 0.000 1.181 89 A CA 2.155 53.575 52.037 -1.027 0.000 0.627 89 A CB -0.987 16.887 19.000 -1.877 0.000 0.818 89 A HN 0.523 nan 8.150 nan 0.000 0.445 90 D N -0.897 119.288 120.400 -0.359 0.000 2.144 90 D HA -0.071 4.567 4.640 -0.003 0.000 0.199 90 D C 2.064 178.307 176.300 -0.097 0.000 0.984 90 D CA 1.718 55.612 54.000 -0.176 0.000 0.834 90 D CB -0.487 40.245 40.800 -0.113 0.000 0.955 90 D HN 0.420 nan 8.370 nan 0.000 0.465 91 T N 0.793 115.307 114.554 -0.066 0.000 2.674 91 T HA -0.105 4.244 4.350 -0.003 0.000 0.265 91 T C 1.805 176.528 174.700 0.039 0.000 1.039 91 T CA 0.553 62.675 62.100 0.036 0.000 1.150 91 T CB -0.114 68.840 68.868 0.143 0.000 0.864 91 T HN 0.093 nan 8.240 nan 0.000 0.427 92 I N 1.531 122.101 120.570 0.002 0.000 2.756 92 I HA -0.038 4.130 4.170 -0.003 0.000 0.262 92 I C 2.323 178.450 176.117 0.017 0.000 1.225 92 I CA 0.956 62.270 61.300 0.023 0.000 1.472 92 I CB -1.103 36.908 38.000 0.019 0.000 1.094 92 I HN 0.177 nan 8.210 nan 0.000 0.454 93 S N 0.407 116.099 115.700 -0.014 0.000 2.436 93 S HA -0.050 4.418 4.470 -0.003 0.000 0.228 93 S C 2.023 176.579 174.600 -0.072 0.000 1.014 93 S CA 1.108 59.314 58.200 0.011 0.000 0.950 93 S CB 0.112 63.327 63.200 0.025 0.000 0.784 93 S HN 0.478 nan 8.310 nan 0.000 0.504 94 V N -0.962 118.882 119.914 -0.117 0.000 2.795 94 V HA 0.244 4.362 4.120 -0.003 0.000 0.243 94 V C 1.769 177.498 176.094 -0.608 0.000 1.069 94 V CA 0.526 62.660 62.300 -0.277 0.000 1.089 94 V CB -0.721 31.028 31.823 -0.123 0.000 0.756 94 V HN 0.366 nan 8.190 nan 0.000 0.471 95 I N 2.813 123.220 120.570 -0.271 0.000 2.286 95 I HA -0.184 3.984 4.170 -0.003 0.000 0.248 95 I C 2.817 178.815 176.117 -0.199 0.000 1.115 95 I CA 1.983 63.185 61.300 -0.164 0.000 1.392 95 I CB -0.452 37.609 38.000 0.102 0.000 1.065 95 I HN 0.570 nan 8.210 nan 0.000 0.418 96 S N -0.167 115.450 115.700 -0.138 0.000 2.528 96 S HA -0.146 4.322 4.470 -0.003 0.000 0.244 96 S C 1.673 176.206 174.600 -0.111 0.000 0.982 96 S CA 1.344 59.500 58.200 -0.073 0.000 0.953 96 S CB -0.976 62.211 63.200 -0.022 0.000 0.754 96 S HN 0.618 nan 8.310 nan 0.000 0.529 97 T N -2.917 111.467 114.554 -0.283 0.000 3.105 97 T HA 0.330 4.678 4.350 -0.003 0.000 0.253 97 T C 0.723 175.392 174.700 -0.051 0.000 1.047 97 T CA -0.391 61.586 62.100 -0.206 0.000 0.944 97 T CB -0.301 68.417 68.868 -0.250 0.000 1.016 97 T HN 0.413 nan 8.240 nan 0.000 0.544 98 Y N 1.085 121.408 120.300 0.040 0.000 2.638 98 Y HA 0.464 5.012 4.550 -0.003 0.000 0.275 98 Y C 1.182 177.102 175.900 0.033 0.000 1.122 98 Y CA -1.107 57.015 58.100 0.036 0.000 1.266 98 Y CB -0.067 38.417 38.460 0.040 0.000 1.317 98 Y HN 0.289 nan 8.280 nan 0.000 0.501 99 V N -2.052 117.971 119.914 0.181 0.000 3.267 99 V HA 0.487 4.605 4.120 -0.003 0.000 0.317 99 V C 0.328 176.467 176.094 0.075 0.000 1.131 99 V CA -0.678 61.691 62.300 0.115 0.000 1.031 99 V CB 1.809 33.690 31.823 0.097 0.000 1.159 99 V HN 0.016 nan 8.190 nan 0.000 0.454 100 D N 0.724 121.162 120.400 0.063 0.000 2.369 100 D HA 0.567 5.205 4.640 -0.003 0.000 0.211 100 D C 0.426 176.747 176.300 0.035 0.000 1.077 100 D CA 1.270 55.299 54.000 0.049 0.000 0.842 100 D CB 1.268 42.102 40.800 0.057 0.000 0.947 100 D HN 1.017 nan 8.370 nan 0.000 0.509 101 A N 0.264 123.107 122.820 0.039 0.000 2.569 101 A HA 0.565 4.884 4.320 -0.003 0.000 0.292 101 A C -1.800 175.798 177.584 0.023 0.000 1.032 101 A CA -0.650 51.407 52.037 0.034 0.000 0.669 101 A CB 0.691 19.716 19.000 0.042 0.000 1.290 101 A HN 0.019 nan 8.150 nan 0.000 0.422 102 I N 1.078 121.653 120.570 0.008 0.000 2.499 102 I HA 0.479 4.648 4.170 -0.003 0.000 0.288 102 I C -0.909 175.151 176.117 -0.094 0.000 1.048 102 I CA -0.967 60.316 61.300 -0.028 0.000 1.062 102 I CB 2.150 40.146 38.000 -0.006 0.000 1.238 102 I HN 0.357 nan 8.210 nan 0.000 0.426 103 V N 7.068 126.877 119.914 -0.175 0.000 2.347 103 V HA 0.475 4.594 4.120 -0.003 0.000 0.280 103 V C -0.131 175.754 176.094 -0.348 0.000 1.021 103 V CA -0.413 61.676 62.300 -0.351 0.000 0.847 103 V CB 1.523 32.980 31.823 -0.610 0.000 0.990 103 V HN 0.706 nan 8.190 nan 0.000 0.444 104 M N 6.063 125.447 119.600 -0.359 0.000 2.395 104 M HA 0.646 5.125 4.480 -0.003 0.000 0.307 104 M C -0.926 175.097 176.300 -0.462 0.000 1.091 104 M CA -0.692 54.404 55.300 -0.341 0.000 0.919 104 M CB 2.049 34.566 32.600 -0.137 0.000 1.662 104 M HN 0.655 nan 8.290 nan 0.000 0.440 105 R N 3.631 123.788 120.500 -0.571 0.000 2.439 105 R HA 0.421 4.759 4.340 -0.003 0.000 0.310 105 R C -1.790 174.453 176.300 -0.095 0.000 0.955 105 R CA -0.437 55.388 56.100 -0.460 0.000 0.853 105 R CB 1.075 30.913 30.300 -0.771 0.000 1.171 105 R HN 0.837 nan 8.270 nan 0.000 0.449 106 H N 4.483 123.460 119.070 -0.155 0.000 2.679 106 H HA 0.333 4.887 4.556 -0.002 0.000 0.367 106 H C -2.172 173.126 175.328 -0.051 0.000 1.162 106 H CA -2.217 53.764 56.048 -0.112 0.000 1.181 106 H CB 2.756 32.351 29.762 -0.278 0.000 1.693 106 H HN 0.397 nan 8.280 nan 0.000 0.538 107 P HA -0.083 nan 4.420 nan 0.000 0.222 107 P C -0.364 177.025 177.300 0.149 0.000 1.147 107 P CA 1.085 64.204 63.100 0.032 0.000 0.790 107 P CB 0.305 31.975 31.700 -0.050 0.000 0.780 108 Q N -0.758 119.250 119.800 0.346 0.000 2.356 108 Q HA 0.404 4.742 4.340 -0.003 0.000 0.270 108 Q C -0.879 175.133 176.000 0.021 0.000 1.058 108 Q CA -1.075 54.811 55.803 0.138 0.000 0.802 108 Q CB 1.446 30.242 28.738 0.097 0.000 1.303 108 Q HN -0.126 nan 8.270 nan 0.000 0.444 109 E N 1.020 121.230 120.200 0.015 0.000 2.760 109 E HA 0.098 4.446 4.350 -0.003 0.000 0.268 109 E C 0.999 177.558 176.600 -0.068 0.000 0.935 109 E CA 2.239 58.633 56.400 -0.011 0.000 0.960 109 E CB -0.058 29.650 29.700 0.013 0.000 0.931 109 E HN 0.955 nan 8.360 nan 0.000 0.483 110 G N 1.873 110.627 108.800 -0.077 0.000 2.184 110 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.264 110 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.264 110 G C 1.096 175.898 174.900 -0.164 0.000 0.975 110 G CA 0.763 45.799 45.100 -0.106 0.000 0.642 110 G HN 0.730 nan 8.290 nan 0.000 0.536 111 A N 0.250 122.926 122.820 -0.239 0.000 1.933 111 A HA 0.384 4.702 4.320 -0.003 0.000 0.218 111 A C 2.859 180.286 177.584 -0.263 0.000 1.175 111 A CA 2.690 54.500 52.037 -0.378 0.000 0.628 111 A CB -0.900 17.688 19.000 -0.686 0.000 0.814 111 A HN 1.827 nan 8.150 nan 0.000 0.444 112 A N 0.136 122.839 122.820 -0.194 0.000 1.859 112 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 112 A C 2.175 179.663 177.584 -0.160 0.000 1.198 112 A CA 2.416 54.355 52.037 -0.164 0.000 0.629 112 A CB -0.597 18.328 19.000 -0.125 0.000 0.830 112 A HN 0.487 nan 8.150 nan 0.000 0.446 113 R N -0.395 120.025 120.500 -0.134 0.000 2.113 113 R HA -0.186 4.152 4.340 -0.003 0.000 0.244 113 R C 1.953 178.185 176.300 -0.114 0.000 1.142 113 R CA 2.072 58.099 56.100 -0.121 0.000 0.953 113 R CB -0.999 29.246 30.300 -0.092 0.000 0.860 113 R HN 0.486 nan 8.270 nan 0.000 0.438 114 L N 0.006 121.171 121.223 -0.096 0.000 2.042 114 L HA -0.038 4.301 4.340 -0.003 0.000 0.210 114 L C 2.136 179.050 176.870 0.072 0.000 1.076 114 L CA 2.318 57.148 54.840 -0.017 0.000 0.749 114 L CB -0.830 41.197 42.059 -0.053 0.000 0.893 114 L HN 0.289 nan 8.230 nan 0.000 0.432 115 A N -1.162 121.643 122.820 -0.026 0.000 1.972 115 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 115 A C 2.273 179.833 177.584 -0.041 0.000 1.169 115 A CA 1.854 53.899 52.037 0.013 0.000 0.635 115 A CB -1.350 17.603 19.000 -0.079 0.000 0.810 115 A HN 0.639 nan 8.150 nan 0.000 0.446 116 T N -2.394 112.036 114.554 -0.207 0.000 3.163 116 T HA 0.014 4.362 4.350 -0.003 0.000 0.260 116 T C 1.001 175.584 174.700 -0.194 0.000 1.156 116 T CA 1.324 63.189 62.100 -0.391 0.000 1.072 116 T CB -0.262 68.160 68.868 -0.744 0.000 0.937 116 T HN 0.628 nan 8.240 nan 0.000 0.528 117 E N -0.932 119.162 120.200 -0.177 0.000 2.481 117 E HA 0.261 4.609 4.350 -0.003 0.000 0.198 117 E C 0.276 176.464 176.600 -0.686 0.000 1.027 117 E CA -0.006 56.170 56.400 -0.373 0.000 0.900 117 E CB 0.225 29.666 29.700 -0.432 0.000 0.993 117 E HN 0.590 nan 8.360 nan 0.000 0.482 118 F N -0.024 119.886 119.950 -0.067 0.000 2.577 118 F HA 0.060 4.585 4.527 -0.002 0.000 0.282 118 F C 1.088 176.862 175.800 -0.043 0.000 0.957 118 F CA -0.341 57.628 58.000 -0.053 0.000 1.168 118 F CB 0.211 39.175 39.000 -0.060 0.000 0.958 118 F HN -0.222 nan 8.300 nan 0.000 0.702 119 S N 1.332 117.098 115.700 0.109 0.000 2.498 119 S HA 0.406 4.875 4.470 -0.003 0.000 0.281 119 S C 0.414 175.045 174.600 0.053 0.000 1.265 119 S CA -0.214 58.024 58.200 0.063 0.000 1.071 119 S CB 0.584 63.813 63.200 0.048 0.000 0.894 119 S HN 0.326 nan 8.310 nan 0.000 0.491 120 G N 2.669 111.489 108.800 0.033 0.000 2.394 120 G HA2 0.276 4.234 3.960 -0.003 0.000 0.298 120 G HA3 0.276 4.234 3.960 -0.003 0.000 0.298 120 G C 0.307 175.221 174.900 0.024 0.000 1.087 120 G CA -0.901 44.211 45.100 0.021 0.000 1.035 120 G HN 0.869 nan 8.290 nan 0.000 0.420 121 N N 0.215 118.931 118.700 0.027 0.000 2.707 121 N HA -0.176 4.562 4.740 -0.003 0.000 0.253 121 N C -0.386 175.111 175.510 -0.022 0.000 0.998 121 N CA 0.927 53.965 53.050 -0.020 0.000 0.751 121 N CB -0.788 37.680 38.487 -0.033 0.000 0.920 121 N HN 0.339 nan 8.380 nan 0.000 0.539 122 V N 0.518 120.456 119.914 0.040 0.000 2.447 122 V HA 0.278 4.396 4.120 -0.003 0.000 0.292 122 V C -2.064 174.097 176.094 0.112 0.000 1.021 122 V CA -1.524 60.800 62.300 0.040 0.000 0.850 122 V CB 2.280 34.131 31.823 0.046 0.000 1.005 122 V HN -0.074 nan 8.190 nan 0.000 0.426 123 P HA -0.014 nan 4.420 nan 0.000 0.261 123 P C -0.627 176.783 177.300 0.184 0.000 1.165 123 P CA 0.487 63.643 63.100 0.094 0.000 0.759 123 P CB 0.405 32.098 31.700 -0.011 0.000 0.772 124 V N 6.050 126.163 119.914 0.332 0.000 2.350 124 V HA 0.270 4.389 4.120 -0.003 0.000 0.285 124 V C 0.144 176.273 176.094 0.058 0.000 1.014 124 V CA -0.416 61.928 62.300 0.073 0.000 0.831 124 V CB 1.108 32.838 31.823 -0.155 0.000 1.000 124 V HN 0.374 nan 8.190 nan 0.000 0.433 125 L N 4.200 125.426 121.223 0.005 0.000 2.272 125 L HA 0.492 4.831 4.340 -0.003 0.000 0.289 125 L C 0.138 176.964 176.870 -0.073 0.000 1.032 125 L CA -0.482 54.371 54.840 0.021 0.000 0.810 125 L CB 1.512 43.618 42.059 0.079 0.000 1.205 125 L HN 0.593 nan 8.230 nan 0.000 0.422 126 N N 2.421 121.104 118.700 -0.029 0.000 2.415 126 N HA 0.260 4.999 4.740 -0.003 0.000 0.246 126 N C 0.417 175.864 175.510 -0.106 0.000 1.078 126 N CA -0.035 52.961 53.050 -0.091 0.000 0.942 126 N CB 1.648 40.104 38.487 -0.052 0.000 1.140 126 N HN 0.684 nan 8.380 nan 0.000 0.501 127 A N 2.522 125.186 122.820 -0.260 0.000 2.195 127 A HA 0.393 4.711 4.320 -0.003 0.000 0.210 127 A C 0.843 178.096 177.584 -0.552 0.000 1.165 127 A CA 0.492 52.348 52.037 -0.301 0.000 0.806 127 A CB -0.048 18.727 19.000 -0.375 0.000 0.847 127 A HN 0.655 nan 8.150 nan 0.000 0.482 128 G N -0.155 108.397 108.800 -0.414 0.000 2.718 128 G HA2 0.371 4.329 3.960 -0.003 0.000 0.302 128 G HA3 0.371 4.329 3.960 -0.003 0.000 0.302 128 G C -1.698 173.111 174.900 -0.153 0.000 2.393 128 G CA -0.384 44.519 45.100 -0.329 0.000 0.854 128 G HN -0.045 nan 8.290 nan 0.000 0.388 129 D N 2.301 122.644 120.400 -0.095 0.000 2.563 129 D HA 0.347 4.985 4.640 -0.003 0.000 0.222 129 D C 1.437 177.747 176.300 0.016 0.000 1.145 129 D CA 0.234 54.214 54.000 -0.033 0.000 1.001 129 D CB 0.296 41.089 40.800 -0.012 0.000 1.049 129 D HN 0.626 nan 8.370 nan 0.000 0.515 130 G N 1.712 110.527 108.800 0.026 0.000 2.824 130 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.295 130 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.295 130 G C 0.960 175.909 174.900 0.082 0.000 0.371 130 G CA 1.133 46.266 45.100 0.054 0.000 1.167 130 G HN 0.704 nan 8.290 nan 0.000 0.196 131 S N 0.688 116.445 115.700 0.094 0.000 2.929 131 S HA -0.295 4.173 4.470 -0.003 0.000 0.271 131 S C 0.977 175.674 174.600 0.161 0.000 1.295 131 S CA 2.151 60.435 58.200 0.141 0.000 1.277 131 S CB -1.551 61.791 63.200 0.237 0.000 1.557 131 S HN 1.286 nan 8.310 nan 0.000 0.666 132 N N -0.087 118.701 118.700 0.146 0.000 3.100 132 N HA 0.451 5.189 4.740 -0.003 0.000 0.309 132 N C -0.360 175.276 175.510 0.209 0.000 1.404 132 N CA -0.212 52.970 53.050 0.220 0.000 0.727 132 N CB 0.193 38.748 38.487 0.112 0.000 1.627 132 N HN 0.234 nan 8.380 nan 0.000 0.464 133 Q N -0.023 119.871 119.800 0.157 0.000 2.471 133 Q HA 0.110 4.448 4.340 -0.003 0.000 0.223 133 Q C -0.697 175.410 176.000 0.178 0.000 1.045 133 Q CA 0.568 56.468 55.803 0.163 0.000 0.956 133 Q CB 0.312 29.120 28.738 0.118 0.000 1.249 133 Q HN 0.620 nan 8.270 nan 0.000 0.549 134 H N 0.345 119.468 119.070 0.088 0.000 2.838 134 H HA 0.201 4.755 4.556 -0.003 0.000 0.234 134 H C -2.288 173.106 175.328 0.111 0.000 1.397 134 H CA -1.732 54.372 56.048 0.094 0.000 1.470 134 H CB 0.434 30.253 29.762 0.096 0.000 1.974 134 H HN 0.234 nan 8.280 nan 0.000 0.625 135 P HA -0.204 nan 4.420 nan 0.000 0.208 135 P C 1.763 179.209 177.300 0.244 0.000 1.180 135 P CA 3.216 66.455 63.100 0.231 0.000 0.935 135 P CB -0.048 31.767 31.700 0.192 0.000 0.785 136 T N -2.244 112.500 114.554 0.317 0.000 2.714 136 T HA -0.302 4.046 4.350 -0.003 0.000 0.268 136 T C 1.906 176.699 174.700 0.156 0.000 1.036 136 T CA 1.895 64.153 62.100 0.264 0.000 1.148 136 T CB -1.218 67.894 68.868 0.406 0.000 0.856 136 T HN 0.097 nan 8.240 nan 0.000 0.462 137 Q N 1.052 120.876 119.800 0.040 0.000 2.297 137 Q HA 0.022 4.360 4.340 -0.003 0.000 0.204 137 Q C 2.185 178.172 176.000 -0.022 0.000 0.962 137 Q CA 1.639 57.325 55.803 -0.196 0.000 0.879 137 Q CB -0.828 27.383 28.738 -0.879 0.000 0.947 137 Q HN 0.589 nan 8.270 nan 0.000 0.462 138 T N 0.369 114.946 114.554 0.039 0.000 2.851 138 T HA 0.040 4.388 4.350 -0.003 0.000 0.262 138 T C 1.574 176.340 174.700 0.111 0.000 1.043 138 T CA 1.003 63.148 62.100 0.075 0.000 1.140 138 T CB -0.112 68.809 68.868 0.088 0.000 0.872 138 T HN 0.231 nan 8.240 nan 0.000 0.446 139 L N 0.805 122.102 121.223 0.123 0.000 2.012 139 L HA -0.100 4.239 4.340 -0.003 0.000 0.210 139 L C 2.470 179.443 176.870 0.172 0.000 1.073 139 L CA 0.912 55.840 54.840 0.147 0.000 0.748 139 L CB -0.797 41.336 42.059 0.123 0.000 0.891 139 L HN 0.228 nan 8.230 nan 0.000 0.431 140 L N 0.351 121.648 121.223 0.124 0.000 1.991 140 L HA -0.318 4.020 4.340 -0.003 0.000 0.221 140 L C 2.216 179.218 176.870 0.219 0.000 1.079 140 L CA 2.142 57.061 54.840 0.131 0.000 0.778 140 L CB -0.836 41.273 42.059 0.083 0.000 0.893 140 L HN 0.284 nan 8.230 nan 0.000 0.437 141 D N -0.502 120.015 120.400 0.195 0.000 2.092 141 D HA -0.219 4.419 4.640 -0.003 0.000 0.193 141 D C 2.341 178.754 176.300 0.189 0.000 0.994 141 D CA 2.013 56.148 54.000 0.224 0.000 0.828 141 D CB -0.368 40.550 40.800 0.197 0.000 0.963 141 D HN 0.424 nan 8.370 nan 0.000 0.450 142 L N -0.148 121.160 121.223 0.141 0.000 2.017 142 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 142 L C 2.527 179.461 176.870 0.108 0.000 1.073 142 L CA 0.837 55.718 54.840 0.068 0.000 0.745 142 L CB -0.490 41.596 42.059 0.044 0.000 0.894 142 L HN -0.049 nan 8.230 nan 0.000 0.432 143 F N 0.872 120.859 119.950 0.061 0.000 2.095 143 F HA -0.291 4.234 4.527 -0.003 0.000 0.298 143 F C 2.503 178.364 175.800 0.103 0.000 1.104 143 F CA 2.253 60.300 58.000 0.078 0.000 1.232 143 F CB -0.301 38.767 39.000 0.114 0.000 0.987 143 F HN -0.026 nan 8.300 nan 0.000 0.475 144 T N 1.356 116.159 114.554 0.415 0.000 2.746 144 T HA -0.168 4.181 4.350 -0.003 0.000 0.267 144 T C 2.129 176.938 174.700 0.181 0.000 1.039 144 T CA 1.779 64.105 62.100 0.376 0.000 1.142 144 T CB -0.445 68.677 68.868 0.423 0.000 0.866 144 T HN 0.273 nan 8.240 nan 0.000 0.444 145 I N 1.072 121.712 120.570 0.117 0.000 2.179 145 I HA -0.220 3.949 4.170 -0.003 0.000 0.242 145 I C 2.880 178.954 176.117 -0.072 0.000 1.088 145 I CA 1.473 62.786 61.300 0.022 0.000 1.357 145 I CB -0.461 37.542 38.000 0.006 0.000 1.051 145 I HN 0.333 nan 8.210 nan 0.000 0.409 146 Q N 1.066 120.795 119.800 -0.118 0.000 2.119 146 Q HA -0.255 4.084 4.340 -0.003 0.000 0.201 146 Q C 2.128 178.006 176.000 -0.204 0.000 0.972 146 Q CA 1.542 57.236 55.803 -0.181 0.000 0.847 146 Q CB -0.045 28.559 28.738 -0.223 0.000 0.903 146 Q HN 0.451 nan 8.270 nan 0.000 0.433 147 E N -0.259 119.805 120.200 -0.226 0.000 2.023 147 E HA -0.212 4.137 4.350 -0.003 0.000 0.196 147 E C 1.846 178.354 176.600 -0.154 0.000 1.003 147 E CA 2.159 58.439 56.400 -0.201 0.000 0.809 147 E CB -0.090 29.563 29.700 -0.077 0.000 0.755 147 E HN 0.599 nan 8.360 nan 0.000 0.449 148 T N -1.804 112.644 114.554 -0.175 0.000 3.043 148 T HA 0.005 4.354 4.350 -0.003 0.000 0.263 148 T C 1.666 176.235 174.700 -0.219 0.000 1.094 148 T CA 0.423 62.343 62.100 -0.299 0.000 1.127 148 T CB 0.244 68.798 68.868 -0.523 0.000 0.905 148 T HN 0.021 nan 8.240 nan 0.000 0.490 149 Q N 0.373 120.078 119.800 -0.158 0.000 2.392 149 Q HA 0.327 4.665 4.340 -0.003 0.000 0.219 149 Q C 2.050 177.983 176.000 -0.111 0.000 0.895 149 Q CA 0.921 56.650 55.803 -0.123 0.000 0.929 149 Q CB 0.279 28.957 28.738 -0.099 0.000 1.077 149 Q HN 0.716 nan 8.270 nan 0.000 0.532 150 G N 2.168 110.894 108.800 -0.123 0.000 2.225 150 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.254 150 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.254 150 G C 0.308 175.148 174.900 -0.099 0.000 0.988 150 G CA 0.638 45.673 45.100 -0.108 0.000 0.625 150 G HN 0.421 nan 8.290 nan 0.000 0.527 151 R N -1.522 118.914 120.500 -0.108 0.000 2.752 151 R HA 0.794 5.132 4.340 -0.003 0.000 0.271 151 R C -0.006 176.196 176.300 -0.163 0.000 1.026 151 R CA -1.008 55.029 56.100 -0.106 0.000 0.901 151 R CB 0.443 30.703 30.300 -0.066 0.000 1.243 151 R HN 0.170 nan 8.270 nan 0.000 0.463 152 L N 0.002 121.095 121.223 -0.217 0.000 2.966 152 L HA 0.289 4.627 4.340 -0.003 0.000 0.262 152 L C -0.649 176.058 176.870 -0.271 0.000 1.165 152 L CA -0.248 54.338 54.840 -0.422 0.000 0.978 152 L CB 0.428 41.894 42.059 -0.988 0.000 1.337 152 L HN 0.687 nan 8.230 nan 0.000 0.563 153 D N -0.912 119.448 120.400 -0.067 0.000 2.481 153 D HA 0.209 4.847 4.640 -0.003 0.000 0.244 153 D C -0.560 175.733 176.300 -0.012 0.000 1.057 153 D CA -0.600 53.421 54.000 0.034 0.000 0.848 153 D CB 1.453 42.324 40.800 0.119 0.000 1.388 153 D HN -0.125 nan 8.370 nan 0.000 0.475 154 N N 0.614 119.299 118.700 -0.024 0.000 2.725 154 N HA -0.128 4.610 4.740 -0.003 0.000 0.256 154 N C -1.023 174.480 175.510 -0.010 0.000 1.087 154 N CA 0.406 53.442 53.050 -0.023 0.000 0.690 154 N CB -1.028 37.462 38.487 0.006 0.000 0.891 154 N HN 0.548 nan 8.380 nan 0.000 0.553 155 L N 0.471 121.653 121.223 -0.069 0.000 2.354 155 L HA 0.423 4.762 4.340 -0.003 0.000 0.264 155 L C -0.117 176.706 176.870 -0.079 0.000 1.008 155 L CA -0.796 54.027 54.840 -0.028 0.000 0.819 155 L CB 1.721 43.722 42.059 -0.095 0.000 1.339 155 L HN 0.122 nan 8.230 nan 0.000 0.420 156 H N 0.997 120.005 119.070 -0.104 0.000 2.690 156 H HA 0.431 4.985 4.556 -0.003 0.000 0.280 156 H C -0.775 174.544 175.328 -0.017 0.000 1.138 156 H CA -0.262 55.750 56.048 -0.060 0.000 1.241 156 H CB 1.118 30.944 29.762 0.106 0.000 1.394 156 H HN 0.079 nan 8.280 nan 0.000 0.489 157 V N 2.258 122.115 119.914 -0.095 0.000 2.435 157 V HA 0.737 4.855 4.120 -0.003 0.000 0.290 157 V C 0.108 176.302 176.094 0.167 0.000 1.030 157 V CA -0.754 61.557 62.300 0.018 0.000 0.881 157 V CB 1.518 33.293 31.823 -0.080 0.000 0.983 157 V HN 0.844 nan 8.190 nan 0.000 0.445 158 A N 6.900 129.890 122.820 0.285 0.000 2.356 158 A HA 0.921 5.240 4.320 -0.003 0.000 0.310 158 A C -0.591 177.186 177.584 0.322 0.000 1.075 158 A CA -0.685 51.561 52.037 0.349 0.000 0.746 158 A CB 1.378 20.571 19.000 0.321 0.000 1.221 158 A HN 0.847 nan 8.150 nan 0.000 0.443 159 M N 2.779 122.602 119.600 0.371 0.000 2.253 159 M HA 0.682 5.160 4.480 -0.003 0.000 0.314 159 M C -1.030 175.391 176.300 0.201 0.000 1.019 159 M CA -0.743 54.756 55.300 0.331 0.000 0.932 159 M CB 1.258 34.079 32.600 0.368 0.000 1.606 159 M HN 0.242 nan 8.290 nan 0.000 0.430 160 V N 1.180 121.145 119.914 0.085 0.000 3.093 160 V HA 1.001 5.119 4.120 -0.003 0.000 0.320 160 V C 0.782 176.879 176.094 0.006 0.000 1.093 160 V CA 0.160 62.434 62.300 -0.043 0.000 1.016 160 V CB 1.117 32.878 31.823 -0.103 0.000 1.096 160 V HN 1.198 nan 8.190 nan 0.000 0.452 161 G N 0.890 109.723 108.800 0.055 0.000 2.760 161 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.246 161 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.246 161 G C -0.377 174.585 174.900 0.103 0.000 1.359 161 G CA -0.031 45.146 45.100 0.128 0.000 0.861 161 G HN 1.086 nan 8.290 nan 0.000 0.541 162 D N 0.334 120.798 120.400 0.106 0.000 2.518 162 D HA 0.086 4.724 4.640 -0.003 0.000 0.270 162 D C 1.612 177.934 176.300 0.036 0.000 1.338 162 D CA 0.444 54.501 54.000 0.096 0.000 0.983 162 D CB -0.011 40.871 40.800 0.136 0.000 1.126 162 D HN 0.447 nan 8.370 nan 0.000 0.543 163 L N 3.692 124.908 121.223 -0.011 0.000 2.590 163 L HA 0.070 4.409 4.340 -0.003 0.000 0.227 163 L C 2.424 179.248 176.870 -0.076 0.000 1.099 163 L CA -0.144 54.647 54.840 -0.081 0.000 0.872 163 L CB -0.004 41.948 42.059 -0.178 0.000 1.088 163 L HN 0.322 nan 8.230 nan 0.000 0.479 164 K N 0.578 120.913 120.400 -0.109 0.000 2.007 164 K HA -0.140 4.179 4.320 -0.003 0.000 0.206 164 K C 1.424 177.872 176.600 -0.253 0.000 1.047 164 K CA 1.627 57.775 56.287 -0.230 0.000 0.937 164 K CB 0.038 32.262 32.500 -0.459 0.000 0.718 164 K HN 0.181 nan 8.250 nan 0.000 0.438 165 Y N -0.236 120.075 120.300 0.018 0.000 2.458 165 Y HA 0.267 4.815 4.550 -0.002 0.000 0.256 165 Y C 0.884 176.695 175.900 -0.148 0.000 1.159 165 Y CA -0.145 57.937 58.100 -0.031 0.000 1.261 165 Y CB 0.645 39.113 38.460 0.013 0.000 1.119 165 Y HN 0.025 nan 8.280 nan 0.000 0.524 166 G N 1.762 110.495 108.800 -0.112 0.000 2.621 166 G HA2 0.121 4.080 3.960 -0.003 0.000 0.306 166 G HA3 0.121 4.080 3.960 -0.003 0.000 0.306 166 G C 1.063 175.740 174.900 -0.372 0.000 0.893 166 G CA -0.590 44.425 45.100 -0.141 0.000 1.486 166 G HN 0.494 nan 8.290 nan 0.000 0.477 167 R N 1.026 121.373 120.500 -0.255 0.000 2.249 167 R HA -0.149 4.189 4.340 -0.003 0.000 0.230 167 R C 1.771 178.067 176.300 -0.006 0.000 1.121 167 R CA 1.778 57.768 56.100 -0.183 0.000 0.997 167 R CB -0.880 29.446 30.300 0.043 0.000 0.867 167 R HN 0.444 nan 8.270 nan 0.000 0.465 168 T N -0.646 113.924 114.554 0.027 0.000 2.985 168 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 168 T C 2.057 176.779 174.700 0.037 0.000 1.076 168 T CA 0.873 63.018 62.100 0.076 0.000 1.135 168 T CB -0.155 68.808 68.868 0.158 0.000 0.890 168 T HN 0.266 nan 8.240 nan 0.000 0.480 169 V N -1.327 118.586 119.914 -0.002 0.000 2.878 169 V HA 0.118 4.236 4.120 -0.003 0.000 0.250 169 V C 2.275 178.353 176.094 -0.026 0.000 1.075 169 V CA 0.720 62.981 62.300 -0.065 0.000 1.096 169 V CB -1.263 30.527 31.823 -0.054 0.000 0.724 169 V HN 0.509 nan 8.190 nan 0.000 0.467 170 H N 1.216 120.227 119.070 -0.099 0.000 2.352 170 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 170 H C 2.557 177.847 175.328 -0.063 0.000 1.097 170 H CA 1.613 57.597 56.048 -0.105 0.000 1.311 170 H CB 0.157 29.930 29.762 0.018 0.000 1.377 170 H HN 0.522 nan 8.280 nan 0.000 0.504 171 S N 0.710 116.484 115.700 0.123 0.000 2.341 171 S HA -0.095 4.373 4.470 -0.003 0.000 0.216 171 S C 2.110 176.730 174.600 0.032 0.000 1.034 171 S CA 0.468 58.720 58.200 0.086 0.000 0.964 171 S CB -0.351 62.918 63.200 0.114 0.000 0.882 171 S HN 0.145 nan 8.310 nan 0.000 0.469 172 L N 2.342 123.554 121.223 -0.018 0.000 2.051 172 L HA -0.156 4.182 4.340 -0.003 0.000 0.214 172 L C 2.085 178.942 176.870 -0.022 0.000 1.076 172 L CA 1.975 56.779 54.840 -0.061 0.000 0.758 172 L CB -1.491 40.410 42.059 -0.263 0.000 0.890 172 L HN 0.265 nan 8.230 nan 0.000 0.433 173 T N -0.982 113.521 114.554 -0.085 0.000 2.867 173 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 173 T C 1.795 176.435 174.700 -0.100 0.000 1.057 173 T CA 1.450 63.454 62.100 -0.161 0.000 1.136 173 T CB -0.125 68.516 68.868 -0.378 0.000 0.874 173 T HN 0.518 nan 8.240 nan 0.000 0.466 174 Q N 0.400 120.168 119.800 -0.053 0.000 2.123 174 Q HA 0.098 4.437 4.340 -0.003 0.000 0.199 174 Q C 2.720 178.766 176.000 0.075 0.000 0.966 174 Q CA 1.120 56.919 55.803 -0.008 0.000 0.845 174 Q CB -0.213 28.532 28.738 0.012 0.000 0.907 174 Q HN 0.549 nan 8.270 nan 0.000 0.439 175 A N 1.236 124.124 122.820 0.113 0.000 1.832 175 A HA -0.137 4.181 4.320 -0.003 0.000 0.214 175 A C 2.076 179.850 177.584 0.318 0.000 1.200 175 A CA 0.919 53.074 52.037 0.197 0.000 0.610 175 A CB -0.874 18.235 19.000 0.181 0.000 0.842 175 A HN 0.269 nan 8.150 nan 0.000 0.444 176 L N -0.444 120.950 121.223 0.285 0.000 2.089 176 L HA -0.273 4.065 4.340 -0.003 0.000 0.213 176 L C 2.897 180.015 176.870 0.413 0.000 1.079 176 L CA 1.091 56.135 54.840 0.340 0.000 0.758 176 L CB -0.501 41.749 42.059 0.318 0.000 0.891 176 L HN 0.476 nan 8.230 nan 0.000 0.433 177 A N -0.451 122.582 122.820 0.354 0.000 2.225 177 A HA -0.165 4.153 4.320 -0.003 0.000 0.215 177 A C 2.085 179.769 177.584 0.167 0.000 1.164 177 A CA 1.192 53.389 52.037 0.267 0.000 0.710 177 A CB -0.319 18.763 19.000 0.135 0.000 0.780 177 A HN 0.384 nan 8.150 nan 0.000 0.473 178 K N -1.437 119.066 120.400 0.171 0.000 2.444 178 K HA 0.188 4.506 4.320 -0.003 0.000 0.193 178 K C -0.906 175.537 176.600 -0.262 0.000 1.024 178 K CA 0.071 56.325 56.287 -0.056 0.000 1.077 178 K CB 0.147 32.559 32.500 -0.147 0.000 0.833 178 K HN 0.489 nan 8.250 nan 0.000 0.517 179 F N 1.320 121.292 119.950 0.036 0.000 2.469 179 F HA 0.192 4.717 4.527 -0.003 0.000 0.332 179 F C 0.556 176.359 175.800 0.004 0.000 1.103 179 F CA -1.333 56.676 58.000 0.016 0.000 0.979 179 F CB 1.023 40.027 39.000 0.008 0.000 1.137 179 F HN -0.163 nan 8.300 nan 0.000 0.463 180 D N 1.558 122.034 120.400 0.127 0.000 2.449 180 D HA 0.156 4.794 4.640 -0.003 0.000 0.236 180 D C 0.997 177.327 176.300 0.050 0.000 1.149 180 D CA 1.426 55.466 54.000 0.068 0.000 0.878 180 D CB 0.959 41.783 40.800 0.040 0.000 1.198 180 D HN 0.922 nan 8.370 nan 0.000 0.446 181 G N 2.069 110.878 108.800 0.014 0.000 2.273 181 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.280 181 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.280 181 G C 0.196 175.040 174.900 -0.092 0.000 1.047 181 G CA -0.147 44.936 45.100 -0.028 0.000 0.869 181 G HN 0.502 nan 8.290 nan 0.000 0.502 182 N N -0.220 118.408 118.700 -0.120 0.000 2.509 182 N HA 0.516 5.255 4.740 -0.003 0.000 0.287 182 N C 0.185 175.419 175.510 -0.461 0.000 1.121 182 N CA -0.347 52.519 53.050 -0.307 0.000 0.977 182 N CB 1.286 39.569 38.487 -0.341 0.000 1.167 182 N HN 0.472 nan 8.380 nan 0.000 0.476 183 R N 1.834 121.919 120.500 -0.691 0.000 2.480 183 R HA 0.404 4.742 4.340 -0.003 0.000 0.306 183 R C -1.163 174.551 176.300 -0.977 0.000 0.958 183 R CA -0.439 55.215 56.100 -0.743 0.000 0.861 183 R CB 0.666 30.457 30.300 -0.849 0.000 1.171 183 R HN 0.327 nan 8.270 nan 0.000 0.445 184 F N 2.963 122.564 119.950 -0.581 0.000 2.470 184 F HA 0.450 4.975 4.527 -0.003 0.000 0.329 184 F C -0.629 174.652 175.800 -0.864 0.000 1.072 184 F CA -0.539 57.077 58.000 -0.640 0.000 0.989 184 F CB 1.309 39.926 39.000 -0.638 0.000 1.193 184 F HN 0.382 nan 8.300 nan 0.000 0.481 185 Y N 1.961 122.219 120.300 -0.070 0.000 2.445 185 Y HA 0.386 4.934 4.550 -0.003 0.000 0.332 185 Y C -1.232 174.722 175.900 0.091 0.000 1.037 185 Y CA -1.411 56.702 58.100 0.023 0.000 1.296 185 Y CB 0.441 38.994 38.460 0.155 0.000 1.099 185 Y HN 0.261 nan 8.280 nan 0.000 0.496 186 F N 4.167 124.295 119.950 0.296 0.000 2.421 186 F HA 0.477 5.003 4.527 -0.003 0.000 0.358 186 F C 0.221 176.072 175.800 0.084 0.000 1.115 186 F CA -1.471 56.619 58.000 0.151 0.000 1.160 186 F CB 0.392 39.447 39.000 0.093 0.000 1.123 186 F HN 0.223 nan 8.300 nan 0.000 0.508 187 I N 3.441 124.113 120.570 0.170 0.000 2.389 187 I HA 0.783 4.951 4.170 -0.003 0.000 0.288 187 I C -0.181 175.819 176.117 -0.195 0.000 0.999 187 I CA -0.525 60.696 61.300 -0.131 0.000 1.129 187 I CB 1.410 39.165 38.000 -0.409 0.000 1.288 187 I HN 0.723 nan 8.210 nan 0.000 0.444 188 A N 6.622 129.419 122.820 -0.039 0.000 2.522 188 A HA 0.663 4.981 4.320 -0.003 0.000 0.294 188 A C -3.076 174.724 177.584 0.360 0.000 1.001 188 A CA -1.026 51.149 52.037 0.229 0.000 0.642 188 A CB 0.856 19.927 19.000 0.118 0.000 1.326 188 A HN 0.399 nan 8.150 nan 0.000 0.435 189 P HA 0.302 nan 4.420 nan 0.000 0.276 189 P C -0.296 177.087 177.300 0.139 0.000 1.235 189 P CA 0.071 63.298 63.100 0.212 0.000 0.772 189 P CB 0.574 32.361 31.700 0.145 0.000 0.871 190 D N 2.328 122.796 120.400 0.113 0.000 2.384 190 D HA -0.107 4.532 4.640 -0.003 0.000 0.222 190 D C 1.643 177.972 176.300 0.049 0.000 0.976 190 D CA 0.892 54.938 54.000 0.076 0.000 0.915 190 D CB -0.116 40.727 40.800 0.071 0.000 0.896 190 D HN 0.362 nan 8.370 nan 0.000 0.523 191 A N -0.332 122.522 122.820 0.056 0.000 2.123 191 A HA 0.074 4.392 4.320 -0.003 0.000 0.214 191 A C 1.342 178.947 177.584 0.035 0.000 1.152 191 A CA 0.323 52.386 52.037 0.044 0.000 0.728 191 A CB 0.117 19.151 19.000 0.056 0.000 0.814 191 A HN 0.219 nan 8.150 nan 0.000 0.464 192 L N 0.145 121.394 121.223 0.043 0.000 2.960 192 L HA 0.451 4.789 4.340 -0.003 0.000 0.274 192 L C 0.371 177.233 176.870 -0.014 0.000 1.327 192 L CA -0.536 54.313 54.840 0.015 0.000 0.860 192 L CB 0.491 42.602 42.059 0.086 0.000 1.239 192 L HN 0.271 nan 8.230 nan 0.000 0.551 193 A N 0.573 123.368 122.820 -0.043 0.000 2.257 193 A HA 0.581 4.900 4.320 -0.003 0.000 0.289 193 A C 0.027 177.510 177.584 -0.170 0.000 1.095 193 A CA -0.533 51.464 52.037 -0.066 0.000 0.836 193 A CB 0.578 19.561 19.000 -0.029 0.000 1.111 193 A HN 0.374 nan 8.150 nan 0.000 0.497 194 M N 1.549 120.982 119.600 -0.278 0.000 2.356 194 M HA 0.240 4.719 4.480 -0.003 0.000 0.348 194 M C -2.233 173.810 176.300 -0.428 0.000 1.595 194 M CA -1.896 53.109 55.300 -0.491 0.000 1.095 194 M CB -0.500 31.518 32.600 -0.971 0.000 1.963 194 M HN 0.286 nan 8.290 nan 0.000 0.459 195 P HA -0.115 nan 4.420 nan 0.000 0.267 195 P C 0.001 177.039 177.300 -0.436 0.000 1.175 195 P CA 0.224 63.094 63.100 -0.382 0.000 0.763 195 P CB 0.478 31.867 31.700 -0.518 0.000 0.795 196 Q N 3.467 123.134 119.800 -0.222 0.000 2.002 196 Q HA -0.235 4.104 4.340 -0.003 0.000 0.204 196 Q C 1.896 177.763 176.000 -0.221 0.000 0.988 196 Q CA 2.112 57.807 55.803 -0.180 0.000 0.843 196 Q CB -1.255 27.450 28.738 -0.056 0.000 0.908 196 Q HN 0.633 nan 8.270 nan 0.000 0.420 197 Y N -0.777 119.402 120.300 -0.202 0.000 2.219 197 Y HA -0.239 4.309 4.550 -0.003 0.000 0.283 197 Y C 1.589 177.349 175.900 -0.233 0.000 1.191 197 Y CA 1.215 59.201 58.100 -0.191 0.000 1.199 197 Y CB -0.706 37.646 38.460 -0.180 0.000 0.972 197 Y HN 0.130 nan 8.280 nan 0.000 0.527 198 I N 0.504 120.526 120.570 -0.913 0.000 2.286 198 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 198 I C 2.479 178.249 176.117 -0.579 0.000 1.104 198 I CA 1.065 61.901 61.300 -0.773 0.000 1.397 198 I CB -1.061 36.382 38.000 -0.927 0.000 1.072 198 I HN 0.395 nan 8.210 nan 0.000 0.417 199 L N 0.329 121.186 121.223 -0.610 0.000 2.027 199 L HA -0.200 4.139 4.340 -0.003 0.000 0.206 199 L C 2.305 178.962 176.870 -0.356 0.000 1.074 199 L CA 1.309 55.721 54.840 -0.714 0.000 0.745 199 L CB -0.768 40.850 42.059 -0.734 0.000 0.898 199 L HN 0.202 nan 8.230 nan 0.000 0.433 200 D N 0.060 120.346 120.400 -0.189 0.000 2.123 200 D HA -0.265 4.373 4.640 -0.003 0.000 0.196 200 D C 2.144 178.412 176.300 -0.053 0.000 0.992 200 D CA 1.585 55.552 54.000 -0.055 0.000 0.833 200 D CB -0.156 40.628 40.800 -0.026 0.000 0.954 200 D HN 0.347 nan 8.370 nan 0.000 0.455 201 M N 0.319 119.855 119.600 -0.105 0.000 2.149 201 M HA -0.168 4.311 4.480 -0.003 0.000 0.261 201 M C 1.956 178.217 176.300 -0.065 0.000 1.064 201 M CA 1.256 56.510 55.300 -0.077 0.000 1.102 201 M CB -0.002 32.538 32.600 -0.100 0.000 1.369 201 M HN -0.032 nan 8.290 nan 0.000 0.408 202 L N -0.002 121.146 121.223 -0.124 0.000 2.056 202 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 202 L C 2.216 179.141 176.870 0.092 0.000 1.078 202 L CA 1.076 55.891 54.840 -0.043 0.000 0.749 202 L CB -1.013 40.938 42.059 -0.179 0.000 0.901 202 L HN 0.310 nan 8.230 nan 0.000 0.433 203 D N 0.384 120.863 120.400 0.132 0.000 2.088 203 D HA -0.219 4.419 4.640 -0.003 0.000 0.191 203 D C 2.008 178.364 176.300 0.093 0.000 0.992 203 D CA 1.434 55.539 54.000 0.175 0.000 0.831 203 D CB -0.158 40.750 40.800 0.181 0.000 0.973 203 D HN 0.362 nan 8.370 nan 0.000 0.447 204 E N 0.229 120.463 120.200 0.057 0.000 2.136 204 E HA -0.211 4.138 4.350 -0.003 0.000 0.202 204 E C 1.647 178.268 176.600 0.035 0.000 1.019 204 E CA 1.142 57.564 56.400 0.036 0.000 0.819 204 E CB 0.121 29.833 29.700 0.020 0.000 0.739 204 E HN 0.115 nan 8.360 nan 0.000 0.458 205 K N -1.082 119.342 120.400 0.039 0.000 2.444 205 K HA 0.098 4.417 4.320 -0.003 0.000 0.193 205 K C 1.214 177.844 176.600 0.049 0.000 1.024 205 K CA 0.790 57.099 56.287 0.037 0.000 1.077 205 K CB 0.772 33.293 32.500 0.035 0.000 0.833 205 K HN 0.299 nan 8.250 nan 0.000 0.517 206 G N 1.448 110.287 108.800 0.066 0.000 2.157 206 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.248 206 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.248 206 G C 0.145 175.098 174.900 0.088 0.000 0.979 206 G CA -0.276 44.864 45.100 0.066 0.000 0.650 206 G HN 0.166 nan 8.290 nan 0.000 0.529 207 I N 1.596 122.247 120.570 0.135 0.000 2.710 207 I HA 0.406 4.575 4.170 -0.003 0.000 0.286 207 I C 1.197 177.453 176.117 0.233 0.000 1.181 207 I CA 0.102 61.511 61.300 0.182 0.000 1.430 207 I CB 0.322 38.479 38.000 0.261 0.000 1.367 207 I HN 0.449 nan 8.210 nan 0.000 0.577 208 A N 8.907 131.796 122.820 0.115 0.000 2.328 208 A HA 0.629 4.947 4.320 -0.003 0.000 0.284 208 A C -0.566 177.067 177.584 0.081 0.000 1.160 208 A CA -0.434 51.608 52.037 0.009 0.000 0.818 208 A CB 0.482 19.422 19.000 -0.101 0.000 1.087 208 A HN 0.810 nan 8.150 nan 0.000 0.504 209 W N 1.438 122.656 121.300 -0.138 0.000 3.573 209 W HA 0.611 5.269 4.660 -0.003 0.000 0.306 209 W C -0.939 175.455 176.519 -0.209 0.000 1.227 209 W CA -0.402 56.796 57.345 -0.245 0.000 1.212 209 W CB 0.552 29.853 29.460 -0.265 0.000 1.331 209 W HN 1.029 nan 8.180 nan 0.000 0.524 210 S N 2.403 117.999 115.700 -0.174 0.000 2.661 210 S HA 0.851 5.320 4.470 -0.003 0.000 0.285 210 S C -0.965 173.559 174.600 -0.127 0.000 1.138 210 S CA -1.025 57.029 58.200 -0.242 0.000 0.855 210 S CB 2.419 65.509 63.200 -0.183 0.000 1.136 210 S HN 0.533 nan 8.310 nan 0.000 0.484 211 L N 1.066 122.135 121.223 -0.256 0.000 2.313 211 L HA 0.700 5.038 4.340 -0.003 0.000 0.268 211 L C -0.522 176.003 176.870 -0.575 0.000 1.010 211 L CA -0.895 53.855 54.840 -0.150 0.000 0.814 211 L CB 1.272 43.356 42.059 0.042 0.000 1.304 211 L HN 0.698 nan 8.230 nan 0.000 0.441 212 H N -0.348 118.788 119.070 0.109 0.000 3.029 212 H HA 0.175 4.729 4.556 -0.003 0.000 0.358 212 H C -0.453 174.908 175.328 0.055 0.000 1.129 212 H CA -0.625 55.457 56.048 0.056 0.000 1.230 212 H CB 2.258 32.023 29.762 0.006 0.000 1.827 212 H HN 0.484 nan 8.280 nan 0.000 0.530 213 S N 1.123 116.953 115.700 0.217 0.000 2.603 213 S HA 0.051 4.519 4.470 -0.003 0.000 0.220 213 S C 0.721 175.524 174.600 0.337 0.000 0.967 213 S CA 0.332 58.686 58.200 0.257 0.000 0.920 213 S CB 0.053 63.374 63.200 0.202 0.000 0.773 213 S HN 0.660 nan 8.310 nan 0.000 0.529 214 S N -0.784 115.038 115.700 0.202 0.000 2.547 214 S HA 0.540 5.008 4.470 -0.003 0.000 0.270 214 S C 0.492 175.108 174.600 0.026 0.000 1.150 214 S CA -0.862 57.456 58.200 0.196 0.000 0.850 214 S CB 0.385 63.677 63.200 0.153 0.000 1.118 214 S HN 0.030 nan 8.310 nan 0.000 0.461 215 I N 0.966 121.555 120.570 0.032 0.000 2.142 215 I HA -0.073 4.096 4.170 -0.003 0.000 0.240 215 I C 2.024 178.087 176.117 -0.091 0.000 1.078 215 I CA 1.335 62.607 61.300 -0.047 0.000 1.343 215 I CB -0.196 37.801 38.000 -0.005 0.000 1.046 215 I HN 0.817 nan 8.210 nan 0.000 0.405 216 E N 0.777 120.939 120.200 -0.063 0.000 2.528 216 E HA -0.071 4.277 4.350 -0.003 0.000 0.237 216 E C 1.000 177.529 176.600 -0.119 0.000 1.408 216 E CA 0.004 56.342 56.400 -0.104 0.000 1.571 216 E CB 0.056 29.710 29.700 -0.078 0.000 1.395 216 E HN 0.418 nan 8.360 nan 0.000 0.438 217 E N -1.160 118.931 120.200 -0.181 0.000 2.330 217 E HA -0.056 4.292 4.350 -0.003 0.000 0.200 217 E C 1.615 177.988 176.600 -0.378 0.000 0.922 217 E CA 0.575 56.834 56.400 -0.237 0.000 0.935 217 E CB 0.784 30.322 29.700 -0.270 0.000 0.917 217 E HN 0.262 nan 8.360 nan 0.000 0.491 218 V N -1.658 117.987 119.914 -0.449 0.000 3.621 218 V HA 0.082 4.201 4.120 -0.003 0.000 0.263 218 V C 2.011 177.903 176.094 -0.337 0.000 1.272 218 V CA 0.130 62.094 62.300 -0.560 0.000 1.080 218 V CB 0.343 31.655 31.823 -0.852 0.000 0.816 218 V HN 0.096 nan 8.190 nan 0.000 0.451 219 M N 3.239 122.692 119.600 -0.246 0.000 2.128 219 M HA -0.189 4.290 4.480 -0.003 0.000 0.253 219 M C 1.950 178.141 176.300 -0.182 0.000 1.079 219 M CA 2.654 57.837 55.300 -0.196 0.000 1.082 219 M CB -0.887 31.591 32.600 -0.203 0.000 1.335 219 M HN 0.481 nan 8.290 nan 0.000 0.401 220 A N -1.685 121.030 122.820 -0.176 0.000 2.066 220 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 220 A C 2.074 179.578 177.584 -0.134 0.000 1.157 220 A CA 1.588 53.543 52.037 -0.137 0.000 0.670 220 A CB -0.587 18.349 19.000 -0.108 0.000 0.804 220 A HN 0.697 nan 8.150 nan 0.000 0.453 221 E N -0.277 119.827 120.200 -0.160 0.000 2.473 221 E HA 0.119 4.468 4.350 -0.003 0.000 0.204 221 E C 0.075 176.622 176.600 -0.088 0.000 0.994 221 E CA 0.091 56.401 56.400 -0.149 0.000 0.945 221 E CB 0.537 30.166 29.700 -0.117 0.000 0.990 221 E HN 0.505 nan 8.360 nan 0.000 0.493 222 V N -0.094 119.801 119.914 -0.032 0.000 2.881 222 V HA 0.126 4.245 4.120 -0.003 0.000 0.303 222 V C 0.518 176.637 176.094 0.041 0.000 1.070 222 V CA -0.196 62.159 62.300 0.091 0.000 1.074 222 V CB 1.363 33.236 31.823 0.083 0.000 1.012 222 V HN -0.047 nan 8.190 nan 0.000 0.482 223 D N 1.362 121.812 120.400 0.083 0.000 2.380 223 D HA 0.276 4.914 4.640 -0.003 0.000 0.212 223 D C 0.142 176.470 176.300 0.047 0.000 1.021 223 D CA 0.790 54.811 54.000 0.036 0.000 0.884 223 D CB 0.962 41.780 40.800 0.029 0.000 1.001 223 D HN 0.388 nan 8.370 nan 0.000 0.506 224 I N 1.818 122.440 120.570 0.086 0.000 2.512 224 I HA 0.177 4.346 4.170 -0.003 0.000 0.287 224 I C -0.974 175.240 176.117 0.162 0.000 1.069 224 I CA -0.762 60.611 61.300 0.122 0.000 1.056 224 I CB 2.444 40.522 38.000 0.130 0.000 1.229 224 I HN -0.188 nan 8.210 nan 0.000 0.429 225 L N 8.051 129.368 121.223 0.157 0.000 2.287 225 L HA 0.334 4.673 4.340 -0.003 0.000 0.280 225 L C -0.924 176.052 176.870 0.178 0.000 1.055 225 L CA -0.358 54.570 54.840 0.147 0.000 0.863 225 L CB 0.317 42.423 42.059 0.079 0.000 1.245 225 L HN 0.384 nan 8.230 nan 0.000 0.432 226 Y N 5.647 126.003 120.300 0.092 0.000 2.632 226 Y HA 0.344 4.893 4.550 -0.002 0.000 0.336 226 Y C 0.242 176.135 175.900 -0.012 0.000 1.237 226 Y CA -0.082 58.057 58.100 0.066 0.000 1.595 226 Y CB -0.000 38.516 38.460 0.093 0.000 1.508 226 Y HN 0.538 nan 8.280 nan 0.000 0.480 227 M N 3.145 122.598 119.600 -0.246 0.000 2.291 227 M HA 0.356 4.835 4.480 -0.003 0.000 0.324 227 M C 0.348 176.169 176.300 -0.798 0.000 1.148 227 M CA -0.130 54.989 55.300 -0.302 0.000 1.104 227 M CB 1.396 33.911 32.600 -0.142 0.000 1.483 227 M HN 0.580 nan 8.290 nan 0.000 0.467 228 T N -0.850 113.330 114.554 -0.624 0.000 2.816 228 T HA 0.514 4.862 4.350 -0.003 0.000 0.299 228 T C -0.907 173.646 174.700 -0.245 0.000 1.230 228 T CA -1.178 60.484 62.100 -0.729 0.000 1.007 228 T CB 2.066 70.772 68.868 -0.270 0.000 1.289 228 T HN 0.783 nan 8.240 nan 0.000 0.508 229 R N 0.616 121.094 120.500 -0.037 0.000 2.500 229 R HA 0.628 4.967 4.340 -0.003 0.000 0.275 229 R C -0.780 175.565 176.300 0.075 0.000 1.051 229 R CA -0.664 55.494 56.100 0.097 0.000 1.088 229 R CB 0.914 31.302 30.300 0.146 0.000 1.063 229 R HN 0.569 nan 8.270 nan 0.000 0.511 230 V N 5.339 125.305 119.914 0.086 0.000 2.405 230 V HA 0.012 4.131 4.120 -0.003 0.000 0.264 230 V C 0.219 176.366 176.094 0.089 0.000 1.048 230 V CA -0.183 62.176 62.300 0.099 0.000 0.966 230 V CB 1.190 33.072 31.823 0.099 0.000 1.015 230 V HN 0.754 nan 8.190 nan 0.000 0.477 231 Q N 5.626 125.487 119.800 0.101 0.000 2.667 231 Q HA -0.087 4.251 4.340 -0.003 0.000 0.185 231 Q C 1.665 177.669 176.000 0.007 0.000 1.117 231 Q CA 0.067 55.907 55.803 0.061 0.000 0.937 231 Q CB -0.506 28.283 28.738 0.085 0.000 1.710 231 Q HN 0.848 nan 8.270 nan 0.000 0.447 232 K N 0.552 120.969 120.400 0.027 0.000 2.173 232 K HA -0.227 4.092 4.320 -0.003 0.000 0.207 232 K C 1.176 177.776 176.600 0.000 0.000 1.046 232 K CA 1.584 57.885 56.287 0.024 0.000 0.929 232 K CB -0.013 32.495 32.500 0.012 0.000 0.720 232 K HN 0.350 nan 8.250 nan 0.000 0.453 233 E N 1.770 121.959 120.200 -0.018 0.000 2.358 233 E HA -0.138 4.211 4.350 -0.003 0.000 0.195 233 E C 1.402 177.959 176.600 -0.071 0.000 1.010 233 E CA 0.687 57.073 56.400 -0.024 0.000 0.856 233 E CB -0.046 29.649 29.700 -0.008 0.000 0.795 233 E HN 0.493 nan 8.360 nan 0.000 0.504 234 R N 0.332 120.728 120.500 -0.174 0.000 2.334 234 R HA 0.347 4.686 4.340 -0.003 0.000 0.212 234 R C 0.795 176.680 176.300 -0.692 0.000 0.897 234 R CA -0.267 55.618 56.100 -0.359 0.000 1.056 234 R CB 0.366 30.443 30.300 -0.371 0.000 1.046 234 R HN 0.042 nan 8.270 nan 0.000 0.513 235 L N 1.588 122.522 121.223 -0.481 0.000 2.467 235 L HA 0.032 4.370 4.340 -0.003 0.000 0.270 235 L C 0.556 177.307 176.870 -0.198 0.000 1.205 235 L CA 0.176 54.799 54.840 -0.362 0.000 0.828 235 L CB 0.295 42.353 42.059 -0.001 0.000 1.101 235 L HN 0.081 nan 8.230 nan 0.000 0.479 236 D N 2.091 122.373 120.400 -0.197 0.000 2.253 236 D HA 0.177 4.815 4.640 -0.003 0.000 0.249 236 D C -1.852 174.024 176.300 -0.707 0.000 1.049 236 D CA -1.836 52.009 54.000 -0.259 0.000 0.929 236 D CB 2.202 42.939 40.800 -0.104 0.000 1.176 236 D HN 0.169 nan 8.370 nan 0.000 0.437 237 P HA -0.154 nan 4.420 nan 0.000 0.216 237 P C 0.990 177.831 177.300 -0.765 0.000 1.154 237 P CA 1.544 63.870 63.100 -1.291 0.000 0.865 237 P CB 0.055 31.541 31.700 -0.355 0.000 0.789 238 S N -1.707 113.775 115.700 -0.362 0.000 2.803 238 S HA 0.021 4.490 4.470 -0.003 0.000 0.226 238 S C 1.124 175.648 174.600 -0.126 0.000 0.962 238 S CA 0.520 58.617 58.200 -0.171 0.000 0.968 238 S CB -0.881 62.265 63.200 -0.091 0.000 0.786 238 S HN 0.269 nan 8.310 nan 0.000 0.527 239 E N -1.048 119.032 120.200 -0.199 0.000 2.639 239 E HA 0.150 4.498 4.350 -0.003 0.000 0.225 239 E C 0.136 176.767 176.600 0.052 0.000 0.921 239 E CA -0.182 56.193 56.400 -0.041 0.000 1.184 239 E CB 0.030 29.744 29.700 0.023 0.000 1.160 239 E HN 0.430 nan 8.360 nan 0.000 0.547 240 Y N 1.179 121.497 120.300 0.030 0.000 2.425 240 Y HA -0.230 4.321 4.550 0.002 0.000 0.285 240 Y C 2.319 178.230 175.900 0.020 0.000 1.170 240 Y CA 0.956 59.067 58.100 0.019 0.000 1.304 240 Y CB -0.967 37.499 38.460 0.009 0.000 0.972 240 Y HN 0.131 nan 8.280 nan 0.000 0.558 241 A N 0.435 123.355 122.820 0.166 0.000 1.978 241 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 241 A C 2.009 179.642 177.584 0.081 0.000 1.170 241 A CA 1.730 53.827 52.037 0.100 0.000 0.636 241 A CB -0.588 18.452 19.000 0.066 0.000 0.810 241 A HN 0.515 nan 8.150 nan 0.000 0.448 242 N N 0.171 118.928 118.700 0.096 0.000 2.461 242 N HA -0.043 4.695 4.740 -0.003 0.000 0.188 242 N C 1.434 176.996 175.510 0.087 0.000 1.134 242 N CA 0.804 53.904 53.050 0.083 0.000 0.878 242 N CB 0.090 38.639 38.487 0.103 0.000 0.972 242 N HN 0.319 nan 8.380 nan 0.000 0.456 243 V N 0.673 120.646 119.914 0.098 0.000 2.439 243 V HA -0.252 3.866 4.120 -0.003 0.000 0.253 243 V C 0.513 176.633 176.094 0.043 0.000 1.074 243 V CA 1.782 64.126 62.300 0.073 0.000 1.076 243 V CB -0.145 31.703 31.823 0.042 0.000 0.664 243 V HN 0.160 nan 8.190 nan 0.000 0.461 244 K N 0.667 121.087 120.400 0.032 0.000 2.098 244 K HA 0.637 4.956 4.320 -0.003 0.000 0.261 244 K C -0.057 176.556 176.600 0.021 0.000 0.987 244 K CA 0.375 56.673 56.287 0.018 0.000 0.916 244 K CB 1.168 33.670 32.500 0.003 0.000 1.039 244 K HN 0.310 nan 8.250 nan 0.000 0.455 245 A N 1.859 124.693 122.820 0.024 0.000 2.451 245 A HA 0.004 4.322 4.320 -0.003 0.000 0.266 245 A C 0.837 178.410 177.584 -0.019 0.000 1.119 245 A CA -0.017 52.043 52.037 0.037 0.000 0.786 245 A CB 0.033 19.066 19.000 0.055 0.000 1.061 245 A HN 0.873 nan 8.150 nan 0.000 0.503 246 Q N 1.810 121.566 119.800 -0.074 0.000 2.389 246 Q HA 0.110 4.448 4.340 -0.003 0.000 0.204 246 Q C -1.057 174.611 176.000 -0.553 0.000 0.944 246 Q CA 0.782 56.391 55.803 -0.325 0.000 0.908 246 Q CB 0.110 28.580 28.738 -0.447 0.000 1.002 246 Q HN 0.707 nan 8.270 nan 0.000 0.493 247 F N 0.495 120.467 119.950 0.036 0.000 2.445 247 F HA 0.399 4.925 4.527 -0.001 0.000 0.348 247 F C -0.867 174.948 175.800 0.025 0.000 1.125 247 F CA -0.937 57.083 58.000 0.034 0.000 0.983 247 F CB 1.796 40.821 39.000 0.041 0.000 1.198 247 F HN -0.319 nan 8.300 nan 0.000 0.436 248 V N 4.951 124.957 119.914 0.153 0.000 2.417 248 V HA 0.379 4.497 4.120 -0.003 0.000 0.291 248 V C -0.547 175.601 176.094 0.090 0.000 1.024 248 V CA -0.775 61.583 62.300 0.098 0.000 0.861 248 V CB 1.885 33.741 31.823 0.055 0.000 0.985 248 V HN 0.519 nan 8.190 nan 0.000 0.436 249 L N 7.122 128.389 121.223 0.072 0.000 2.264 249 L HA 0.576 4.914 4.340 -0.003 0.000 0.289 249 L C 0.227 177.131 176.870 0.056 0.000 1.044 249 L CA 0.448 55.322 54.840 0.058 0.000 0.807 249 L CB 0.527 42.614 42.059 0.047 0.000 1.192 249 L HN 0.613 nan 8.230 nan 0.000 0.425 250 R N 3.059 123.593 120.500 0.057 0.000 2.902 250 R HA 0.647 4.986 4.340 -0.003 0.000 0.258 250 R C 0.848 177.191 176.300 0.072 0.000 1.071 250 R CA -0.288 55.850 56.100 0.064 0.000 1.024 250 R CB 1.188 31.525 30.300 0.060 0.000 1.184 250 R HN 0.719 nan 8.270 nan 0.000 0.492 251 A N 0.672 123.543 122.820 0.085 0.000 1.908 251 A HA -0.196 4.123 4.320 -0.003 0.000 0.218 251 A C 1.962 179.602 177.584 0.094 0.000 1.181 251 A CA 2.202 54.298 52.037 0.098 0.000 0.627 251 A CB -0.794 18.266 19.000 0.100 0.000 0.818 251 A HN 0.788 nan 8.150 nan 0.000 0.445 252 S N 0.052 115.807 115.700 0.092 0.000 2.469 252 S HA -0.156 4.312 4.470 -0.003 0.000 0.238 252 S C 1.107 175.791 174.600 0.140 0.000 0.998 252 S CA 1.479 59.752 58.200 0.121 0.000 0.957 252 S CB -0.557 62.708 63.200 0.108 0.000 0.764 252 S HN 0.528 nan 8.310 nan 0.000 0.514 253 D N 1.785 122.221 120.400 0.060 0.000 2.219 253 D HA 0.080 4.718 4.640 -0.003 0.000 0.205 253 D C 1.272 177.462 176.300 -0.182 0.000 0.970 253 D CA 0.721 54.703 54.000 -0.029 0.000 0.851 253 D CB -0.284 40.507 40.800 -0.015 0.000 0.943 253 D HN 0.431 nan 8.370 nan 0.000 0.488 254 L N 0.639 121.795 121.223 -0.110 0.000 2.627 254 L HA 0.089 4.427 4.340 -0.003 0.000 0.232 254 L C 1.497 178.297 176.870 -0.116 0.000 1.150 254 L CA -0.026 54.705 54.840 -0.181 0.000 0.917 254 L CB -0.640 41.333 42.059 -0.143 0.000 1.104 254 L HN 0.195 nan 8.230 nan 0.000 0.445 255 H N -0.333 118.740 119.070 0.005 0.000 2.387 255 H HA -0.144 4.410 4.556 -0.003 0.000 0.299 255 H C 1.251 176.587 175.328 0.012 0.000 1.099 255 H CA 1.574 57.634 56.048 0.021 0.000 1.315 255 H CB -0.426 29.346 29.762 0.016 0.000 1.380 255 H HN 0.430 nan 8.280 nan 0.000 0.513 256 N N 0.651 119.301 118.700 -0.085 0.000 2.598 256 N HA 0.350 5.088 4.740 -0.003 0.000 0.309 256 N C -0.678 174.778 175.510 -0.089 0.000 1.645 256 N CA 0.143 53.210 53.050 0.027 0.000 0.936 256 N CB 0.363 38.931 38.487 0.134 0.000 1.323 256 N HN 0.520 nan 8.380 nan 0.000 0.497 257 A N 0.743 123.499 122.820 -0.107 0.000 2.269 257 A HA 0.535 4.853 4.320 -0.003 0.000 0.327 257 A C 0.264 177.826 177.584 -0.037 0.000 1.112 257 A CA -0.625 51.333 52.037 -0.130 0.000 0.865 257 A CB 1.279 20.116 19.000 -0.271 0.000 1.227 257 A HN 0.287 nan 8.150 nan 0.000 0.498 258 K N -0.227 120.150 120.400 -0.038 0.000 2.230 258 K HA 0.331 4.649 4.320 -0.003 0.000 0.253 258 K C 1.200 177.848 176.600 0.080 0.000 1.008 258 K CA 0.343 56.629 56.287 -0.001 0.000 0.910 258 K CB 0.614 33.093 32.500 -0.035 0.000 0.994 258 K HN 0.684 nan 8.250 nan 0.000 0.495 259 A N 1.886 124.735 122.820 0.048 0.000 1.929 259 A HA -0.148 4.171 4.320 -0.003 0.000 0.216 259 A C 1.575 179.168 177.584 0.016 0.000 1.176 259 A CA 1.402 53.466 52.037 0.046 0.000 0.628 259 A CB -0.460 18.538 19.000 -0.004 0.000 0.816 259 A HN 0.891 nan 8.150 nan 0.000 0.444 260 N N -0.411 118.282 118.700 -0.012 0.000 2.515 260 N HA -0.027 4.712 4.740 -0.003 0.000 0.185 260 N C 0.795 176.286 175.510 -0.033 0.000 1.109 260 N CA 0.238 53.257 53.050 -0.053 0.000 0.903 260 N CB -0.416 38.031 38.487 -0.067 0.000 0.969 260 N HN 0.576 nan 8.380 nan 0.000 0.450 261 M N 1.553 121.178 119.600 0.041 0.000 2.246 261 M HA 0.061 4.540 4.480 -0.003 0.000 0.350 261 M C -0.718 175.662 176.300 0.132 0.000 1.406 261 M CA 0.242 55.578 55.300 0.060 0.000 1.089 261 M CB 0.508 33.123 32.600 0.025 0.000 1.782 261 M HN -0.170 nan 8.290 nan 0.000 0.457 262 K N 4.123 124.568 120.400 0.075 0.000 2.267 262 K HA 0.542 4.860 4.320 -0.003 0.000 0.246 262 K C -1.354 175.364 176.600 0.197 0.000 0.954 262 K CA -0.723 55.643 56.287 0.130 0.000 0.824 262 K CB 2.210 34.705 32.500 -0.007 0.000 1.167 262 K HN 0.545 nan 8.250 nan 0.000 0.431 263 V N 3.847 123.934 119.914 0.289 0.000 2.350 263 V HA 0.344 4.463 4.120 -0.003 0.000 0.276 263 V C 0.227 176.549 176.094 0.380 0.000 1.028 263 V CA -0.691 61.787 62.300 0.297 0.000 0.860 263 V CB 0.708 32.743 31.823 0.353 0.000 0.990 263 V HN 0.467 nan 8.190 nan 0.000 0.453 264 L N 4.503 125.880 121.223 0.258 0.000 2.334 264 L HA 0.770 5.109 4.340 -0.003 0.000 0.270 264 L C -0.502 176.354 176.870 -0.024 0.000 1.018 264 L CA -0.668 54.296 54.840 0.207 0.000 0.811 264 L CB 1.855 44.067 42.059 0.254 0.000 1.271 264 L HN 0.654 nan 8.230 nan 0.000 0.443 265 H N 0.636 119.578 119.070 -0.214 0.000 3.057 265 H HA 0.247 4.801 4.556 -0.003 0.000 0.295 265 H C -2.872 172.321 175.328 -0.225 0.000 1.131 265 H CA -1.107 54.711 56.048 -0.384 0.000 1.560 265 H CB 2.153 31.699 29.762 -0.360 0.000 2.108 265 H HN 0.200 nan 8.280 nan 0.000 0.487 266 P HA -0.017 nan 4.420 nan 0.000 0.293 266 P C 0.723 178.085 177.300 0.102 0.000 1.285 266 P CA -0.115 63.075 63.100 0.151 0.000 0.775 266 P CB 0.952 32.736 31.700 0.139 0.000 1.351 267 L N -0.695 120.538 121.223 0.018 0.000 2.347 267 L HA 0.327 4.665 4.340 -0.003 0.000 0.196 267 L C -1.731 175.002 176.870 -0.228 0.000 1.072 267 L CA 0.435 55.182 54.840 -0.156 0.000 0.817 267 L CB -1.872 40.137 42.059 -0.084 0.000 1.029 267 L HN 0.220 nan 8.230 nan 0.000 0.478 268 P HA -0.082 nan 4.420 nan 0.000 0.245 268 P C -1.137 176.097 177.300 -0.111 0.000 1.123 268 P CA 0.738 63.809 63.100 -0.048 0.000 0.853 268 P CB -0.235 31.484 31.700 0.032 0.000 0.786 269 R N 1.386 121.765 120.500 -0.201 0.000 2.832 269 R HA 0.779 5.117 4.340 -0.003 0.000 0.271 269 R C -1.151 175.107 176.300 -0.071 0.000 0.996 269 R CA -1.156 54.824 56.100 -0.199 0.000 0.977 269 R CB 1.274 31.323 30.300 -0.417 0.000 1.168 269 R HN 0.040 nan 8.270 nan 0.000 0.482 270 V N 2.102 122.002 119.914 -0.022 0.000 2.703 270 V HA 0.120 4.239 4.120 -0.003 0.000 0.290 270 V C -0.373 175.724 176.094 0.006 0.000 1.035 270 V CA -0.145 62.153 62.300 -0.002 0.000 1.185 270 V CB 0.380 32.211 31.823 0.014 0.000 1.178 270 V HN 1.066 nan 8.190 nan 0.000 0.562 271 D N 1.156 121.551 120.400 -0.008 0.000 2.981 271 D HA -0.195 4.443 4.640 -0.003 0.000 0.223 271 D C 1.119 177.429 176.300 0.018 0.000 1.151 271 D CA 1.413 55.415 54.000 0.003 0.000 0.827 271 D CB -0.384 40.424 40.800 0.013 0.000 1.101 271 D HN 0.702 nan 8.370 nan 0.000 0.426 272 E N -0.429 119.785 120.200 0.023 0.000 2.216 272 E HA 0.165 4.513 4.350 -0.003 0.000 0.192 272 E C 0.831 177.450 176.600 0.031 0.000 0.988 272 E CA 0.876 57.310 56.400 0.058 0.000 0.834 272 E CB 0.326 30.083 29.700 0.095 0.000 0.772 272 E HN 0.527 nan 8.360 nan 0.000 0.479 273 I N 0.702 121.257 120.570 -0.026 0.000 2.439 273 I HA 0.354 4.523 4.170 -0.003 0.000 0.283 273 I C -0.547 175.554 176.117 -0.025 0.000 1.023 273 I CA -1.184 60.084 61.300 -0.054 0.000 1.100 273 I CB 1.686 39.552 38.000 -0.224 0.000 1.238 273 I HN -0.105 nan 8.210 nan 0.000 0.445 274 A N 3.661 126.497 122.820 0.026 0.000 2.511 274 A HA 0.195 4.513 4.320 -0.003 0.000 0.242 274 A C 1.638 179.266 177.584 0.073 0.000 1.069 274 A CA 0.433 52.497 52.037 0.045 0.000 0.763 274 A CB 0.177 19.209 19.000 0.053 0.000 1.001 274 A HN 0.927 nan 8.150 nan 0.000 0.498 275 T N -0.443 114.155 114.554 0.074 0.000 2.869 275 T HA -0.243 4.106 4.350 -0.003 0.000 0.270 275 T C 0.860 175.633 174.700 0.122 0.000 1.082 275 T CA 1.899 64.064 62.100 0.108 0.000 1.123 275 T CB -0.740 68.180 68.868 0.086 0.000 0.856 275 T HN 0.827 nan 8.240 nan 0.000 0.499 276 D N 0.793 121.253 120.400 0.100 0.000 2.378 276 D HA -0.001 4.637 4.640 -0.003 0.000 0.227 276 D C 1.597 177.972 176.300 0.125 0.000 1.012 276 D CA 0.118 54.176 54.000 0.098 0.000 0.905 276 D CB -0.461 40.386 40.800 0.078 0.000 0.895 276 D HN 0.450 nan 8.370 nan 0.000 0.532 277 V N 0.656 120.668 119.914 0.163 0.000 3.052 277 V HA -0.095 4.023 4.120 -0.003 0.000 0.254 277 V C 1.293 177.536 176.094 0.247 0.000 1.100 277 V CA 1.027 63.453 62.300 0.211 0.000 1.112 277 V CB -0.239 31.729 31.823 0.243 0.000 0.738 277 V HN 0.083 nan 8.190 nan 0.000 0.469 278 D N 0.599 121.154 120.400 0.259 0.000 2.265 278 D HA -0.184 4.454 4.640 -0.003 0.000 0.208 278 D C 1.996 178.369 176.300 0.121 0.000 0.977 278 D CA 1.071 55.203 54.000 0.221 0.000 0.871 278 D CB -0.093 40.855 40.800 0.246 0.000 0.925 278 D HN 0.421 nan 8.370 nan 0.000 0.485 279 K N 0.590 121.058 120.400 0.113 0.000 2.137 279 K HA -0.030 4.288 4.320 -0.003 0.000 0.202 279 K C 0.475 177.123 176.600 0.080 0.000 1.052 279 K CA 0.426 56.760 56.287 0.079 0.000 0.961 279 K CB 0.142 32.683 32.500 0.070 0.000 0.741 279 K HN 0.235 nan 8.250 nan 0.000 0.452 280 T N -0.033 114.587 114.554 0.111 0.000 2.932 280 T HA 0.081 4.429 4.350 -0.003 0.000 0.312 280 T C -2.004 172.742 174.700 0.077 0.000 1.071 280 T CA -1.317 60.848 62.100 0.109 0.000 1.128 280 T CB 0.918 69.907 68.868 0.202 0.000 0.984 280 T HN -0.031 nan 8.240 nan 0.000 0.549 281 P HA -0.066 nan 4.420 nan 0.000 0.225 281 P C 1.375 178.653 177.300 -0.037 0.000 1.148 281 P CA 0.839 63.908 63.100 -0.052 0.000 0.779 281 P CB 0.002 31.602 31.700 -0.166 0.000 0.780 282 H N 0.154 119.292 119.070 0.112 0.000 2.299 282 H HA 0.092 4.646 4.556 -0.003 0.000 0.302 282 H C 1.019 176.469 175.328 0.203 0.000 1.078 282 H CA 0.861 56.981 56.048 0.120 0.000 1.323 282 H CB -1.057 28.766 29.762 0.101 0.000 1.381 282 H HN 0.022 nan 8.280 nan 0.000 0.498 283 A N 1.076 124.075 122.820 0.298 0.000 2.592 283 A HA -0.166 4.152 4.320 -0.003 0.000 0.250 283 A C 0.572 178.226 177.584 0.117 0.000 1.017 283 A CA 0.719 52.825 52.037 0.115 0.000 0.794 283 A CB -0.556 18.431 19.000 -0.022 0.000 0.917 283 A HN 0.802 nan 8.150 nan 0.000 0.515 284 W N 3.454 124.594 121.300 -0.266 0.000 1.526 284 W HA 0.057 4.716 4.660 -0.002 0.000 0.218 284 W C 0.273 176.704 176.519 -0.145 0.000 0.797 284 W CA 0.156 57.418 57.345 -0.138 0.000 0.997 284 W CB 0.168 29.639 29.460 0.018 0.000 0.926 284 W HN 1.042 nan 8.180 nan 0.000 0.483 285 Y N -1.807 118.466 120.300 -0.045 0.000 2.632 285 Y HA 0.105 4.653 4.550 -0.002 0.000 0.301 285 Y C 1.189 176.859 175.900 -0.383 0.000 1.172 285 Y CA 0.464 58.440 58.100 -0.206 0.000 1.328 285 Y CB -1.415 36.881 38.460 -0.273 0.000 1.016 285 Y HN -0.211 nan 8.280 nan 0.000 0.529 286 F N 0.068 119.821 119.950 -0.327 0.000 2.419 286 F HA 0.074 4.598 4.527 -0.005 0.000 0.283 286 F C 2.076 177.695 175.800 -0.301 0.000 1.044 286 F CA 0.319 58.179 58.000 -0.233 0.000 1.376 286 F CB -0.611 38.236 39.000 -0.255 0.000 1.131 286 F HN -0.105 nan 8.300 nan 0.000 0.585 287 Q N 0.553 120.125 119.800 -0.381 0.000 2.197 287 Q HA -0.267 4.071 4.340 -0.003 0.000 0.207 287 Q C 2.120 177.979 176.000 -0.236 0.000 0.984 287 Q CA 1.878 57.378 55.803 -0.505 0.000 0.869 287 Q CB -0.526 27.402 28.738 -1.349 0.000 0.906 287 Q HN 0.509 nan 8.270 nan 0.000 0.426 288 Q N -0.285 119.388 119.800 -0.212 0.000 2.020 288 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 288 Q C 1.969 177.997 176.000 0.048 0.000 0.982 288 Q CA 1.546 57.375 55.803 0.043 0.000 0.838 288 Q CB -0.250 28.556 28.738 0.112 0.000 0.899 288 Q HN 0.417 nan 8.270 nan 0.000 0.423 289 A N 0.678 123.508 122.820 0.016 0.000 1.892 289 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 289 A C 2.325 179.901 177.584 -0.013 0.000 1.188 289 A CA 1.881 53.934 52.037 0.026 0.000 0.631 289 A CB -1.603 17.435 19.000 0.063 0.000 0.822 289 A HN 0.643 nan 8.150 nan 0.000 0.447 290 G N -0.397 108.388 108.800 -0.026 0.000 2.462 290 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.220 290 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.220 290 G C 1.234 176.043 174.900 -0.151 0.000 1.121 290 G CA 1.016 46.068 45.100 -0.081 0.000 0.758 290 G HN 0.764 nan 8.290 nan 0.000 0.559 291 N N 0.544 119.232 118.700 -0.020 0.000 2.521 291 N HA 0.026 4.765 4.740 -0.003 0.000 0.188 291 N C 2.203 177.608 175.510 -0.175 0.000 1.146 291 N CA 0.154 53.206 53.050 0.004 0.000 0.893 291 N CB 0.060 38.667 38.487 0.200 0.000 0.975 291 N HN 0.337 nan 8.380 nan 0.000 0.451 292 G N 1.742 110.439 108.800 -0.171 0.000 2.408 292 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.217 292 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.217 292 G C 1.427 176.149 174.900 -0.295 0.000 1.150 292 G CA 0.270 45.269 45.100 -0.169 0.000 0.776 292 G HN 0.091 nan 8.290 nan 0.000 0.542 293 I N 1.091 121.396 120.570 -0.442 0.000 2.043 293 I HA -0.170 3.999 4.170 -0.003 0.000 0.231 293 I C 2.644 178.478 176.117 -0.472 0.000 1.024 293 I CA 1.154 62.135 61.300 -0.532 0.000 1.309 293 I CB -1.624 35.882 38.000 -0.823 0.000 1.030 293 I HN 0.125 nan 8.210 nan 0.000 0.389 294 F N 1.367 121.184 119.950 -0.222 0.000 2.024 294 F HA -0.287 4.238 4.527 -0.002 0.000 0.296 294 F C 2.736 178.362 175.800 -0.290 0.000 1.137 294 F CA 1.651 59.482 58.000 -0.282 0.000 1.200 294 F CB -1.902 36.819 39.000 -0.466 0.000 0.954 294 F HN 0.156 nan 8.300 nan 0.000 0.497 295 A N -0.077 122.629 122.820 -0.191 0.000 1.927 295 A HA -0.256 4.063 4.320 -0.003 0.000 0.220 295 A C 2.332 179.842 177.584 -0.123 0.000 1.185 295 A CA 2.308 54.262 52.037 -0.137 0.000 0.639 295 A CB -0.814 18.122 19.000 -0.108 0.000 0.820 295 A HN 0.451 nan 8.150 nan 0.000 0.451 296 R N -1.472 118.892 120.500 -0.228 0.000 2.093 296 R HA -0.050 4.288 4.340 -0.003 0.000 0.224 296 R C 2.519 178.658 176.300 -0.269 0.000 1.101 296 R CA 1.142 57.011 56.100 -0.385 0.000 0.979 296 R CB -0.265 29.594 30.300 -0.734 0.000 0.877 296 R HN 0.776 nan 8.270 nan 0.000 0.441 297 Q N 0.612 120.304 119.800 -0.179 0.000 2.124 297 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 297 Q C 1.938 177.926 176.000 -0.020 0.000 0.977 297 Q CA 1.612 57.369 55.803 -0.077 0.000 0.850 297 Q CB -0.006 28.713 28.738 -0.032 0.000 0.901 297 Q HN 0.347 nan 8.270 nan 0.000 0.429 298 A N 0.741 123.553 122.820 -0.012 0.000 1.845 298 A HA -0.198 4.120 4.320 -0.003 0.000 0.215 298 A C 1.987 179.592 177.584 0.036 0.000 1.195 298 A CA 1.425 53.480 52.037 0.030 0.000 0.616 298 A CB -1.002 18.023 19.000 0.042 0.000 0.832 298 A HN 0.478 nan 8.150 nan 0.000 0.443 299 L N -0.303 120.930 121.223 0.018 0.000 2.042 299 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 299 L C 2.379 179.293 176.870 0.072 0.000 1.076 299 L CA 1.741 56.611 54.840 0.051 0.000 0.749 299 L CB -0.436 41.651 42.059 0.047 0.000 0.893 299 L HN 0.434 nan 8.230 nan 0.000 0.432 300 L N -1.001 120.252 121.223 0.051 0.000 2.042 300 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 300 L C 2.622 179.545 176.870 0.088 0.000 1.076 300 L CA 1.359 56.257 54.840 0.096 0.000 0.749 300 L CB -0.716 41.391 42.059 0.081 0.000 0.893 300 L HN 0.434 nan 8.230 nan 0.000 0.432 301 A N -0.100 122.763 122.820 0.071 0.000 1.858 301 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 301 A C 2.176 179.823 177.584 0.104 0.000 1.190 301 A CA 1.501 53.586 52.037 0.080 0.000 0.617 301 A CB -0.771 18.268 19.000 0.065 0.000 0.827 301 A HN 0.377 nan 8.150 nan 0.000 0.443 302 L N -0.321 120.962 121.223 0.101 0.000 2.131 302 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 302 L C 2.435 179.399 176.870 0.157 0.000 1.092 302 L CA 0.985 55.898 54.840 0.122 0.000 0.759 302 L CB -0.465 41.656 42.059 0.102 0.000 0.903 302 L HN 0.272 nan 8.230 nan 0.000 0.435 303 V N -0.493 119.489 119.914 0.114 0.000 2.407 303 V HA -0.191 3.927 4.120 -0.003 0.000 0.245 303 V C 1.925 178.031 176.094 0.020 0.000 1.041 303 V CA 1.313 63.646 62.300 0.055 0.000 1.040 303 V CB -0.225 31.626 31.823 0.046 0.000 0.671 303 V HN 0.367 nan 8.190 nan 0.000 0.455 304 L N -0.339 120.945 121.223 0.101 0.000 2.640 304 L HA 0.297 4.635 4.340 -0.003 0.000 0.230 304 L C 0.539 177.577 176.870 0.279 0.000 1.123 304 L CA 0.178 55.094 54.840 0.128 0.000 0.900 304 L CB 0.050 42.165 42.059 0.092 0.000 1.146 304 L HN 0.287 nan 8.230 nan 0.000 0.484 305 N N 0.383 119.274 118.700 0.318 0.000 2.346 305 N HA 0.173 4.912 4.740 -0.003 0.000 0.289 305 N C 0.555 176.127 175.510 0.103 0.000 1.027 305 N CA -0.223 52.952 53.050 0.208 0.000 0.864 305 N CB 2.269 40.819 38.487 0.106 0.000 1.370 305 N HN -0.004 nan 8.380 nan 0.000 0.481 306 R N 1.836 122.192 120.500 -0.240 0.000 2.073 306 R HA -0.049 4.289 4.340 -0.003 0.000 0.234 306 R C -0.245 175.898 176.300 -0.261 0.000 1.134 306 R CA 1.269 56.984 56.100 -0.642 0.000 0.952 306 R CB 0.131 30.045 30.300 -0.644 0.000 0.850 306 R HN 0.615 nan 8.270 nan 0.000 0.433 307 D N 0.404 120.724 120.400 -0.134 0.000 2.354 307 D HA 0.095 4.734 4.640 -0.003 0.000 0.247 307 D C -0.352 175.936 176.300 -0.020 0.000 1.138 307 D CA -0.201 53.758 54.000 -0.068 0.000 0.958 307 D CB 1.049 41.820 40.800 -0.048 0.000 1.144 307 D HN 0.123 nan 8.370 nan 0.000 0.458 308 L N 1.519 122.739 121.223 -0.006 0.000 2.342 308 L HA 0.074 4.412 4.340 -0.003 0.000 0.285 308 L C 0.574 177.456 176.870 0.019 0.000 1.095 308 L CA -0.589 54.261 54.840 0.016 0.000 0.843 308 L CB 1.067 43.137 42.059 0.018 0.000 1.201 308 L HN 0.147 nan 8.230 nan 0.000 0.445 309 V N 6.542 126.474 119.914 0.029 0.000 2.611 309 V HA -0.104 4.014 4.120 -0.003 0.000 0.296 309 V C 0.528 176.638 176.094 0.026 0.000 1.006 309 V CA 0.414 62.731 62.300 0.029 0.000 1.194 309 V CB -0.177 31.669 31.823 0.039 0.000 0.871 309 V HN 0.532 nan 8.190 nan 0.000 0.470 310 L N 0.000 121.234 121.223 0.019 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.850 54.840 0.017 0.000 0.813 310 L CB 0.000 42.066 42.059 0.011 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502