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 1klm_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXXXX HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXXYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKEP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.614 176.600 0.023 0.000 1.382 6 E CA 0.000 56.412 56.400 0.020 0.000 0.976 6 E CB 0.000 29.710 29.700 0.017 0.000 0.812 7 T N -1.930 112.641 114.554 0.027 0.000 2.829 7 T HA 0.604 4.956 4.350 0.004 0.000 0.280 7 T C 0.245 174.963 174.700 0.030 0.000 0.999 7 T CA -0.774 61.346 62.100 0.033 0.000 0.983 7 T CB 1.279 70.173 68.868 0.044 0.000 0.968 7 T HN 0.364 nan 8.240 nan 0.000 0.446 8 V N 1.331 121.260 119.914 0.024 0.000 2.488 8 V HA 0.548 4.670 4.120 0.004 0.000 0.277 8 V C -2.440 173.676 176.094 0.038 0.000 1.046 8 V CA -2.208 60.104 62.300 0.020 0.000 0.986 8 V CB 0.446 32.264 31.823 -0.008 0.000 0.989 8 V HN 0.836 nan 8.190 nan 0.000 0.475 9 P HA 0.197 nan 4.420 nan 0.000 0.271 9 P C -0.311 177.026 177.300 0.063 0.000 1.380 9 P CA 0.119 63.256 63.100 0.060 0.000 0.992 9 P CB 0.715 32.447 31.700 0.054 0.000 1.230 10 V N 4.867 124.811 119.914 0.050 0.000 2.644 10 V HA 0.394 4.516 4.120 0.004 0.000 0.295 10 V C 0.700 176.820 176.094 0.045 0.000 1.053 10 V CA -0.173 62.121 62.300 -0.009 0.000 0.987 10 V CB 1.352 33.054 31.823 -0.202 0.000 1.006 10 V HN 0.444 nan 8.190 nan 0.000 0.472 11 K N 2.659 123.082 120.400 0.037 0.000 2.469 11 K HA 0.696 5.018 4.320 0.004 0.000 0.268 11 K C -1.458 175.213 176.600 0.119 0.000 1.027 11 K CA -0.933 55.450 56.287 0.160 0.000 0.893 11 K CB 2.151 34.702 32.500 0.085 0.000 1.460 11 K HN 0.381 nan 8.250 nan 0.000 0.449 12 L N 1.564 122.849 121.223 0.104 0.000 2.379 12 L HA 0.385 4.727 4.340 0.004 0.000 0.269 12 L C 0.058 176.896 176.870 -0.053 0.000 1.084 12 L CA -0.750 54.089 54.840 -0.001 0.000 0.802 12 L CB 0.871 42.843 42.059 -0.146 0.000 1.175 12 L HN 0.385 nan 8.230 nan 0.000 0.448 13 K N 1.843 122.196 120.400 -0.077 0.000 2.485 13 K HA 0.091 4.413 4.320 0.004 0.000 0.277 13 K C -2.258 174.308 176.600 -0.057 0.000 0.990 13 K CA -1.338 54.898 56.287 -0.085 0.000 0.994 13 K CB -0.038 32.413 32.500 -0.082 0.000 0.906 13 K HN 0.258 nan 8.250 nan 0.000 0.488 14 P HA -0.158 nan 4.420 nan 0.000 0.257 14 P C 0.593 177.880 177.300 -0.022 0.000 1.162 14 P CA 1.346 64.429 63.100 -0.029 0.000 0.762 14 P CB 0.320 32.004 31.700 -0.026 0.000 0.753 15 G N 2.377 111.169 108.800 -0.013 0.000 2.253 15 G HA2 -0.251 3.712 3.960 0.004 0.000 0.251 15 G HA3 -0.251 3.712 3.960 0.004 0.000 0.251 15 G C 0.262 175.155 174.900 -0.011 0.000 0.998 15 G CA -0.266 44.830 45.100 -0.006 0.000 0.621 15 G HN 0.418 nan 8.290 nan 0.000 0.524 16 M N 1.040 120.621 119.600 -0.031 0.000 2.242 16 M HA 0.536 5.018 4.480 0.004 0.000 0.344 16 M C 0.152 176.406 176.300 -0.077 0.000 1.140 16 M CA -0.268 55.003 55.300 -0.048 0.000 1.160 16 M CB 0.888 33.448 32.600 -0.065 0.000 1.491 16 M HN 0.285 nan 8.290 nan 0.000 0.459 17 D N 0.371 120.732 120.400 -0.066 0.000 2.392 17 D HA 0.614 5.256 4.640 0.004 0.000 0.246 17 D C -0.070 176.108 176.300 -0.204 0.000 1.013 17 D CA -0.191 53.769 54.000 -0.066 0.000 0.993 17 D CB 1.423 42.275 40.800 0.087 0.000 1.219 17 D HN 0.683 nan 8.370 nan 0.000 0.538 18 G N 0.687 109.261 108.800 -0.376 0.000 2.544 18 G HA2 0.322 4.284 3.960 0.004 0.000 0.242 18 G HA3 0.322 4.284 3.960 0.004 0.000 0.242 18 G C -2.178 172.684 174.900 -0.063 0.000 1.247 18 G CA -0.844 43.863 45.100 -0.655 0.000 0.840 18 G HN 0.439 nan 8.290 nan 0.000 0.578 19 P HA 0.183 nan 4.420 nan 0.000 0.271 19 P C -0.742 176.706 177.300 0.246 0.000 1.216 19 P CA 0.070 63.249 63.100 0.131 0.000 0.771 19 P CB 1.005 32.782 31.700 0.129 0.000 0.864 20 K N 1.849 122.367 120.400 0.196 0.000 3.206 20 K HA 0.280 4.602 4.320 0.004 0.000 0.180 20 K C -0.632 176.044 176.600 0.125 0.000 1.088 20 K CA -0.490 55.898 56.287 0.169 0.000 0.872 20 K CB 0.953 33.538 32.500 0.141 0.000 0.976 20 K HN 0.215 nan 8.250 nan 0.000 0.564 21 V N 2.263 122.255 119.914 0.129 0.000 2.498 21 V HA 0.111 4.233 4.120 0.004 0.000 0.279 21 V C 0.419 176.571 176.094 0.098 0.000 1.048 21 V CA -0.790 61.588 62.300 0.129 0.000 0.967 21 V CB 0.533 32.446 31.823 0.151 0.000 0.988 21 V HN 0.460 nan 8.190 nan 0.000 0.473 22 K N 3.395 123.862 120.400 0.113 0.000 2.326 22 K HA 0.339 4.661 4.320 0.004 0.000 0.275 22 K C -0.120 176.495 176.600 0.025 0.000 1.018 22 K CA -0.517 55.817 56.287 0.078 0.000 0.962 22 K CB 0.816 33.377 32.500 0.103 0.000 0.953 22 K HN 0.568 nan 8.250 nan 0.000 0.475 23 Q N 4.284 124.044 119.800 -0.066 0.000 2.293 23 Q HA 0.094 4.436 4.340 0.004 0.000 0.263 23 Q C -1.097 174.834 176.000 -0.116 0.000 1.002 23 Q CA -0.310 55.347 55.803 -0.243 0.000 0.910 23 Q CB 0.518 29.158 28.738 -0.164 0.000 1.185 23 Q HN 0.607 nan 8.270 nan 0.000 0.401 24 W N 4.835 126.148 121.300 0.021 0.000 2.202 24 W HA 0.353 5.015 4.660 0.004 0.000 0.332 24 W C -2.116 174.377 176.519 -0.043 0.000 1.263 24 W CA -2.560 54.773 57.345 -0.019 0.000 1.223 24 W CB -0.776 28.658 29.460 -0.044 0.000 1.128 24 W HN 0.545 nan 8.180 nan 0.000 0.573 25 P HA 0.145 nan 4.420 nan 0.000 0.266 25 P C -0.415 176.913 177.300 0.047 0.000 1.195 25 P CA 0.419 63.551 63.100 0.055 0.000 0.768 25 P CB 1.106 32.820 31.700 0.023 0.000 0.838 26 L N 1.717 122.942 121.223 0.003 0.000 2.303 26 L HA 0.475 4.817 4.340 0.004 0.000 0.266 26 L C 1.333 178.177 176.870 -0.042 0.000 1.011 26 L CA -0.868 53.961 54.840 -0.018 0.000 0.818 26 L CB 1.785 43.819 42.059 -0.042 0.000 1.326 26 L HN 0.377 nan 8.230 nan 0.000 0.435 27 T N -3.387 111.132 114.554 -0.059 0.000 2.868 27 T HA 0.086 4.438 4.350 0.004 0.000 0.292 27 T C 0.860 175.502 174.700 -0.096 0.000 1.028 27 T CA -0.365 61.700 62.100 -0.058 0.000 1.059 27 T CB 1.330 70.174 68.868 -0.040 0.000 0.991 27 T HN 0.782 nan 8.240 nan 0.000 0.531 28 E N 0.882 121.037 120.200 -0.075 0.000 2.085 28 E HA -0.259 4.093 4.350 0.004 0.000 0.194 28 E C 1.850 178.363 176.600 -0.145 0.000 0.994 28 E CA 1.967 58.315 56.400 -0.088 0.000 0.801 28 E CB -0.147 29.521 29.700 -0.054 0.000 0.743 28 E HN 0.914 nan 8.360 nan 0.000 0.453 29 E N 0.920 121.021 120.200 -0.166 0.000 2.049 29 E HA -0.247 4.105 4.350 0.004 0.000 0.198 29 E C 2.121 178.397 176.600 -0.541 0.000 1.007 29 E CA 1.390 57.625 56.400 -0.275 0.000 0.809 29 E CB -0.281 29.306 29.700 -0.188 0.000 0.749 29 E HN 0.162 nan 8.360 nan 0.000 0.450 30 K N 0.653 120.706 120.400 -0.579 0.000 2.074 30 K HA -0.151 4.172 4.320 0.004 0.000 0.209 30 K C 2.294 178.662 176.600 -0.387 0.000 1.048 30 K CA 1.662 57.571 56.287 -0.630 0.000 0.926 30 K CB -0.312 31.967 32.500 -0.369 0.000 0.713 30 K HN 0.191 nan 8.250 nan 0.000 0.444 31 I N 1.230 121.654 120.570 -0.244 0.000 2.163 31 I HA -0.318 3.854 4.170 0.004 0.000 0.243 31 I C 2.209 178.234 176.117 -0.153 0.000 1.085 31 I CA 1.455 62.663 61.300 -0.154 0.000 1.347 31 I CB -0.286 37.653 38.000 -0.103 0.000 1.044 31 I HN 0.158 nan 8.210 nan 0.000 0.408 32 K N 0.947 121.240 120.400 -0.178 0.000 2.032 32 K HA -0.181 4.141 4.320 0.004 0.000 0.209 32 K C 2.273 178.778 176.600 -0.159 0.000 1.048 32 K CA 1.688 57.889 56.287 -0.143 0.000 0.927 32 K CB -0.328 32.091 32.500 -0.135 0.000 0.712 32 K HN 0.329 nan 8.250 nan 0.000 0.441 33 A N 1.234 123.885 122.820 -0.281 0.000 1.902 33 A HA -0.144 4.179 4.320 0.004 0.000 0.217 33 A C 2.125 179.623 177.584 -0.142 0.000 1.181 33 A CA 1.301 53.186 52.037 -0.253 0.000 0.623 33 A CB -0.638 18.018 19.000 -0.573 0.000 0.818 33 A HN 0.169 nan 8.150 nan 0.000 0.443 34 L N -0.591 120.540 121.223 -0.155 0.000 2.056 34 L HA -0.156 4.186 4.340 0.004 0.000 0.207 34 L C 2.565 179.408 176.870 -0.045 0.000 1.078 34 L CA 1.085 55.871 54.840 -0.090 0.000 0.749 34 L CB -0.592 41.423 42.059 -0.074 0.000 0.901 34 L HN 0.258 nan 8.230 nan 0.000 0.433 35 V N -0.123 119.772 119.914 -0.032 0.000 2.255 35 V HA -0.299 3.823 4.120 0.004 0.000 0.247 35 V C 2.387 178.476 176.094 -0.010 0.000 1.051 35 V CA 1.849 64.155 62.300 0.010 0.000 1.018 35 V CB -0.505 31.319 31.823 0.002 0.000 0.641 35 V HN 0.448 nan 8.190 nan 0.000 0.445 36 E N -0.082 120.099 120.200 -0.031 0.000 2.021 36 E HA -0.245 4.108 4.350 0.004 0.000 0.200 36 E C 2.210 178.785 176.600 -0.041 0.000 1.015 36 E CA 1.949 58.332 56.400 -0.028 0.000 0.824 36 E CB -0.303 29.382 29.700 -0.024 0.000 0.762 36 E HN 0.531 nan 8.360 nan 0.000 0.454 37 I N 0.805 121.345 120.570 -0.051 0.000 2.145 37 I HA -0.393 3.779 4.170 0.004 0.000 0.244 37 I C 2.623 178.672 176.117 -0.114 0.000 1.075 37 I CA 1.026 62.283 61.300 -0.071 0.000 1.332 37 I CB -0.360 37.599 38.000 -0.069 0.000 1.033 37 I HN 0.300 nan 8.210 nan 0.000 0.410 38 C N 0.084 119.299 119.300 -0.142 0.000 2.440 38 C HA -0.129 4.333 4.460 0.004 0.000 0.278 38 C C 3.009 177.860 174.990 -0.232 0.000 1.295 38 C CA 1.430 60.273 59.018 -0.292 0.000 1.738 38 C CB -1.061 26.416 27.740 -0.438 0.000 1.987 38 C HN 0.530 nan 8.230 nan 0.000 0.492 39 T N 0.291 114.799 114.554 -0.078 0.000 2.684 39 T HA -0.195 4.157 4.350 0.004 0.000 0.267 39 T C 1.791 176.465 174.700 -0.043 0.000 1.036 39 T CA 1.364 63.455 62.100 -0.015 0.000 1.148 39 T CB -0.293 68.580 68.868 0.009 0.000 0.863 39 T HN 0.605 nan 8.240 nan 0.000 0.436 40 E N 0.692 120.857 120.200 -0.058 0.000 2.038 40 E HA -0.115 4.237 4.350 0.004 0.000 0.195 40 E C 2.227 178.786 176.600 -0.068 0.000 1.000 40 E CA 1.228 57.595 56.400 -0.056 0.000 0.803 40 E CB -0.223 29.439 29.700 -0.062 0.000 0.750 40 E HN 0.520 nan 8.360 nan 0.000 0.448 41 M N 0.170 119.706 119.600 -0.105 0.000 2.279 41 M HA -0.151 4.332 4.480 0.004 0.000 0.264 41 M C 2.197 178.442 176.300 -0.093 0.000 1.062 41 M CA 1.067 56.302 55.300 -0.108 0.000 1.099 41 M CB -0.172 32.330 32.600 -0.164 0.000 1.394 41 M HN 0.096 nan 8.290 nan 0.000 0.426 42 E N 0.714 120.854 120.200 -0.100 0.000 2.028 42 E HA -0.180 4.172 4.350 0.004 0.000 0.190 42 E C 1.874 178.473 176.600 -0.001 0.000 0.984 42 E CA 0.960 57.340 56.400 -0.034 0.000 0.800 42 E CB 0.284 30.003 29.700 0.033 0.000 0.758 42 E HN 0.223 nan 8.360 nan 0.000 0.448 43 K N 0.872 121.269 120.400 -0.005 0.000 2.057 43 K HA -0.148 4.174 4.320 0.004 0.000 0.207 43 K C 1.730 178.337 176.600 0.012 0.000 1.049 43 K CA 1.273 57.563 56.287 0.005 0.000 0.931 43 K CB -0.315 32.184 32.500 -0.001 0.000 0.714 43 K HN 0.288 nan 8.250 nan 0.000 0.440 44 E N -0.057 120.148 120.200 0.008 0.000 2.485 44 E HA 0.040 4.392 4.350 0.004 0.000 0.194 44 E C 0.689 177.327 176.600 0.063 0.000 1.098 44 E CA 0.294 56.715 56.400 0.036 0.000 0.878 44 E CB -0.183 29.532 29.700 0.025 0.000 0.939 44 E HN 0.447 nan 8.360 nan 0.000 0.503 45 G N 1.793 110.618 108.800 0.041 0.000 2.180 45 G HA2 -0.400 3.562 3.960 0.004 0.000 0.263 45 G HA3 -0.400 3.562 3.960 0.004 0.000 0.263 45 G C 0.870 175.806 174.900 0.061 0.000 0.989 45 G CA 1.064 46.193 45.100 0.047 0.000 0.692 45 G HN 0.330 nan 8.290 nan 0.000 0.526 46 K N -0.445 119.989 120.400 0.057 0.000 2.116 46 K HA 0.247 4.570 4.320 0.004 0.000 0.203 46 K C 1.500 178.097 176.600 -0.004 0.000 1.052 46 K CA 1.410 57.745 56.287 0.079 0.000 0.952 46 K CB 0.113 32.669 32.500 0.093 0.000 0.729 46 K HN 0.801 nan 8.250 nan 0.000 0.446 47 I N -2.880 117.637 120.570 -0.088 0.000 2.934 47 I HA 0.432 4.604 4.170 0.004 0.000 0.306 47 I C -1.110 175.001 176.117 -0.010 0.000 1.110 47 I CA -0.967 60.252 61.300 -0.135 0.000 1.019 47 I CB 2.590 40.388 38.000 -0.337 0.000 1.227 47 I HN -0.284 nan 8.210 nan 0.000 0.434 48 S N 2.165 117.898 115.700 0.055 0.000 2.549 48 S HA 0.436 4.909 4.470 0.004 0.000 0.280 48 S C -0.832 173.815 174.600 0.077 0.000 1.109 48 S CA -1.002 57.251 58.200 0.089 0.000 0.905 48 S CB 1.967 65.183 63.200 0.027 0.000 1.081 48 S HN 0.522 nan 8.310 nan 0.000 0.477 49 K N 2.240 122.638 120.400 -0.004 0.000 2.485 49 K HA 0.233 4.555 4.320 0.004 0.000 0.277 49 K C 0.099 176.596 176.600 -0.171 0.000 0.990 49 K CA 0.270 56.417 56.287 -0.234 0.000 0.994 49 K CB 0.066 32.413 32.500 -0.253 0.000 0.906 49 K HN 0.624 nan 8.250 nan 0.000 0.488 50 I N -1.871 118.567 120.570 -0.220 0.000 2.910 50 I HA 0.601 4.773 4.170 0.004 0.000 0.310 50 I C 0.274 176.299 176.117 -0.153 0.000 1.043 50 I CA -1.011 60.196 61.300 -0.155 0.000 1.053 50 I CB 1.888 39.803 38.000 -0.142 0.000 1.242 50 I HN 0.535 nan 8.210 nan 0.000 0.452 51 G N 1.383 110.112 108.800 -0.118 0.000 2.557 51 G HA2 0.526 4.488 3.960 0.004 0.000 0.302 51 G HA3 0.526 4.488 3.960 0.004 0.000 0.302 51 G C -1.826 173.010 174.900 -0.107 0.000 1.311 51 G CA -1.206 43.829 45.100 -0.108 0.000 1.030 51 G HN 0.622 nan 8.290 nan 0.000 0.509 52 P HA -0.025 nan 4.420 nan 0.000 0.233 52 P C 1.068 178.309 177.300 -0.099 0.000 1.167 52 P CA 0.746 63.789 63.100 -0.094 0.000 0.770 52 P CB 0.322 31.974 31.700 -0.080 0.000 0.837 53 E N -0.274 119.870 120.200 -0.094 0.000 2.511 53 E HA -0.072 4.281 4.350 0.004 0.000 0.196 53 E C 0.209 176.732 176.600 -0.128 0.000 1.066 53 E CA 0.255 56.597 56.400 -0.097 0.000 0.871 53 E CB -0.764 28.891 29.700 -0.075 0.000 0.863 53 E HN 0.136 nan 8.360 nan 0.000 0.520 54 N N 2.030 120.647 118.700 -0.138 0.000 2.469 54 N HA 0.136 4.878 4.740 0.004 0.000 0.253 54 N C -1.931 173.440 175.510 -0.231 0.000 0.970 54 N CA -2.009 50.938 53.050 -0.171 0.000 0.940 54 N CB 1.740 40.172 38.487 -0.092 0.000 1.128 54 N HN -0.125 nan 8.380 nan 0.000 0.503 55 P HA 0.099 nan 4.420 nan 0.000 0.261 55 P C -0.377 176.727 177.300 -0.328 0.000 1.268 55 P CA 0.121 62.999 63.100 -0.371 0.000 0.833 55 P CB 0.219 31.672 31.700 -0.412 0.000 1.231 56 Y N 0.825 121.134 120.300 0.015 0.000 2.299 56 Y HA 0.467 5.019 4.550 0.003 0.000 0.335 56 Y C 1.239 177.160 175.900 0.035 0.000 1.287 56 Y CA -0.352 57.776 58.100 0.046 0.000 1.424 56 Y CB 0.307 38.818 38.460 0.086 0.000 1.326 56 Y HN -0.079 nan 8.280 nan 0.000 0.567 57 N N -0.957 117.887 118.700 0.239 0.000 2.815 57 N HA 0.255 4.997 4.740 0.004 0.000 0.253 57 N C -2.038 173.555 175.510 0.138 0.000 1.202 57 N CA -0.303 52.835 53.050 0.147 0.000 0.925 57 N CB 1.936 40.471 38.487 0.079 0.000 1.622 57 N HN 0.647 nan 8.380 nan 0.000 0.497 58 T N 2.422 117.041 114.554 0.107 0.000 2.916 58 T HA 0.485 4.837 4.350 0.004 0.000 0.298 58 T C -2.814 171.847 174.700 -0.066 0.000 1.031 58 T CA -0.807 61.310 62.100 0.028 0.000 0.993 58 T CB 2.259 71.103 68.868 -0.039 0.000 1.045 58 T HN 0.284 nan 8.240 nan 0.000 0.454 59 P HA 0.296 nan 4.420 nan 0.000 0.269 59 P C -0.947 176.161 177.300 -0.320 0.000 1.209 59 P CA -0.393 62.476 63.100 -0.386 0.000 0.776 59 P CB 0.485 31.893 31.700 -0.485 0.000 0.876 60 V N 0.364 120.057 119.914 -0.368 0.000 2.971 60 V HA 0.880 5.002 4.120 0.004 0.000 0.309 60 V C -0.962 175.076 176.094 -0.094 0.000 1.130 60 V CA -0.924 61.224 62.300 -0.253 0.000 0.964 60 V CB 1.693 33.349 31.823 -0.278 0.000 1.029 60 V HN 0.514 nan 8.190 nan 0.000 0.427 61 F N 0.744 120.543 119.950 -0.252 0.000 2.745 61 F HA 1.032 5.561 4.527 0.004 0.000 0.316 61 F C -0.323 175.436 175.800 -0.068 0.000 1.155 61 F CA -1.282 56.628 58.000 -0.150 0.000 0.937 61 F CB 1.162 40.130 39.000 -0.054 0.000 1.361 61 F HN 0.901 nan 8.300 nan 0.000 0.472 62 A N 1.804 124.687 122.820 0.105 0.000 2.318 62 A HA 0.811 5.133 4.320 0.004 0.000 0.317 62 A C -0.542 177.279 177.584 0.396 0.000 1.159 62 A CA -0.671 51.444 52.037 0.129 0.000 0.799 62 A CB 0.442 19.452 19.000 0.017 0.000 1.194 62 A HN 1.057 nan 8.150 nan 0.000 0.479 63 I N -0.935 119.814 120.570 0.298 0.000 3.449 63 I HA 0.794 4.966 4.170 0.004 0.000 0.294 63 I C -0.608 175.558 176.117 0.082 0.000 1.163 63 I CA -1.087 60.367 61.300 0.256 0.000 1.010 63 I CB 1.886 39.995 38.000 0.183 0.000 1.307 63 I HN 0.369 nan 8.210 nan 0.000 0.518 64 K N 1.142 121.482 120.400 -0.099 0.000 2.532 64 K HA 0.479 4.801 4.320 0.004 0.000 0.265 64 K C -1.344 175.157 176.600 -0.165 0.000 0.948 64 K CA -0.813 55.309 56.287 -0.276 0.000 0.842 64 K CB 3.108 35.297 32.500 -0.520 0.000 1.392 64 K HN 0.739 nan 8.250 nan 0.000 0.436 65 K N 0.289 120.588 120.400 -0.169 0.000 1.776 65 K HA 0.391 4.713 4.320 0.004 0.000 0.262 65 K C -0.362 176.151 176.600 -0.145 0.000 0.971 65 K CA -0.921 55.282 56.287 -0.141 0.000 0.943 65 K CB 0.143 32.562 32.500 -0.136 0.000 2.334 65 K HN 0.348 nan 8.250 nan 0.000 0.894 66 K N 1.406 121.721 120.400 -0.142 0.000 2.297 66 K HA 0.145 4.467 4.320 0.004 0.000 0.286 66 K C -0.630 175.880 176.600 -0.151 0.000 1.053 66 K CA 0.420 56.616 56.287 -0.153 0.000 0.940 66 K CB 0.866 33.253 32.500 -0.189 0.000 1.019 66 K HN 0.736 nan 8.250 nan 0.000 0.475 67 D N -0.008 120.306 120.400 -0.142 0.000 2.619 67 D HA -0.147 4.495 4.640 0.004 0.000 0.181 67 D C -0.955 175.271 176.300 -0.124 0.000 0.913 67 D CA 1.380 55.304 54.000 -0.127 0.000 0.996 67 D CB -0.934 39.794 40.800 -0.121 0.000 1.043 67 D HN 0.623 nan 8.370 nan 0.000 0.466 68 S N -2.928 112.682 115.700 -0.150 0.000 2.688 68 S HA 0.598 5.071 4.470 0.004 0.000 0.275 68 S C 0.855 175.322 174.600 -0.223 0.000 1.175 68 S CA 0.175 58.280 58.200 -0.157 0.000 0.818 68 S CB 1.473 64.592 63.200 -0.136 0.000 1.157 68 S HN 0.148 nan 8.310 nan 0.000 0.482 69 T N -1.070 113.362 114.554 -0.202 0.000 3.015 69 T HA 0.273 4.625 4.350 0.004 0.000 0.250 69 T C 0.097 174.633 174.700 -0.273 0.000 1.057 69 T CA 0.043 61.987 62.100 -0.259 0.000 1.066 69 T CB -0.141 68.656 68.868 -0.118 0.000 0.959 69 T HN 0.307 nan 8.240 nan 0.000 0.488 70 K N 2.333 122.640 120.400 -0.154 0.000 2.160 70 K HA 0.025 4.347 4.320 0.004 0.000 0.263 70 K C -0.876 175.685 176.600 -0.066 0.000 1.120 70 K CA -0.011 56.239 56.287 -0.062 0.000 1.115 70 K CB -0.330 32.136 32.500 -0.057 0.000 0.971 70 K HN 0.515 nan 8.250 nan 0.000 0.400 71 W N 2.714 123.983 121.300 -0.051 0.000 2.347 71 W HA -0.004 4.658 4.660 0.003 0.000 0.333 71 W C 1.271 177.747 176.519 -0.071 0.000 1.383 71 W CA 0.139 57.451 57.345 -0.055 0.000 1.283 71 W CB 0.211 29.642 29.460 -0.049 0.000 1.253 71 W HN 0.313 nan 8.180 nan 0.000 0.563 72 R N 4.175 124.755 120.500 0.134 0.000 2.368 72 R HA 0.198 4.540 4.340 0.004 0.000 0.302 72 R C 0.087 176.395 176.300 0.014 0.000 1.002 72 R CA -0.836 55.284 56.100 0.034 0.000 0.929 72 R CB 0.759 31.045 30.300 -0.024 0.000 1.073 72 R HN 0.293 nan 8.270 nan 0.000 0.464 73 K N 4.313 124.682 120.400 -0.052 0.000 2.249 73 K HA 0.168 4.490 4.320 0.004 0.000 0.280 73 K C -1.336 175.131 176.600 -0.221 0.000 1.033 73 K CA -0.398 55.805 56.287 -0.141 0.000 0.946 73 K CB 0.775 33.183 32.500 -0.153 0.000 1.005 73 K HN 0.334 nan 8.250 nan 0.000 0.469 74 L N 5.009 125.976 121.223 -0.427 0.000 2.439 74 L HA 0.324 4.666 4.340 0.004 0.000 0.270 74 L C -1.464 174.940 176.870 -0.776 0.000 0.972 74 L CA -0.655 53.835 54.840 -0.584 0.000 0.836 74 L CB 1.840 43.456 42.059 -0.738 0.000 1.255 74 L HN 0.283 nan 8.230 nan 0.000 0.404 75 V N 3.290 122.941 119.914 -0.440 0.000 2.472 75 V HA 0.378 4.500 4.120 0.004 0.000 0.290 75 V C -0.396 175.570 176.094 -0.212 0.000 1.037 75 V CA -0.631 61.395 62.300 -0.456 0.000 0.908 75 V CB 1.703 33.087 31.823 -0.732 0.000 0.985 75 V HN 0.742 nan 8.190 nan 0.000 0.454 76 D N 2.966 123.340 120.400 -0.042 0.000 2.522 76 D HA 0.224 4.866 4.640 0.004 0.000 0.218 76 D C 0.325 176.667 176.300 0.070 0.000 1.149 76 D CA -0.282 53.850 54.000 0.221 0.000 0.981 76 D CB 0.008 41.103 40.800 0.491 0.000 1.041 76 D HN 0.366 nan 8.370 nan 0.000 0.518 77 F N 1.530 121.607 119.950 0.212 0.000 2.769 77 F HA 0.194 4.724 4.527 0.004 0.000 0.304 77 F C 2.106 178.024 175.800 0.198 0.000 1.158 77 F CA -0.048 58.074 58.000 0.203 0.000 1.398 77 F CB -0.063 39.083 39.000 0.243 0.000 1.094 77 F HN 0.234 nan 8.300 nan 0.000 0.553 78 R N 0.221 120.903 120.500 0.304 0.000 2.119 78 R HA -0.198 4.144 4.340 0.004 0.000 0.246 78 R C 1.953 178.357 176.300 0.173 0.000 1.146 78 R CA 1.696 57.913 56.100 0.195 0.000 0.962 78 R CB -0.240 30.105 30.300 0.076 0.000 0.863 78 R HN 0.246 nan 8.270 nan 0.000 0.442 79 E N 0.477 120.786 120.200 0.180 0.000 2.072 79 E HA -0.147 4.205 4.350 0.004 0.000 0.190 79 E C 1.999 178.702 176.600 0.172 0.000 0.982 79 E CA 0.661 57.149 56.400 0.147 0.000 0.803 79 E CB -0.285 29.496 29.700 0.134 0.000 0.755 79 E HN 0.154 nan 8.360 nan 0.000 0.453 80 L N 2.073 123.456 121.223 0.265 0.000 2.046 80 L HA -0.137 4.205 4.340 0.004 0.000 0.208 80 L C 1.589 178.657 176.870 0.330 0.000 1.077 80 L CA 1.575 56.591 54.840 0.293 0.000 0.747 80 L CB -0.664 41.642 42.059 0.412 0.000 0.896 80 L HN -0.020 nan 8.230 nan 0.000 0.432 81 N N 0.143 119.044 118.700 0.336 0.000 2.069 81 N HA -0.200 4.542 4.740 0.004 0.000 0.191 81 N C 1.733 177.312 175.510 0.114 0.000 1.031 81 N CA 1.491 54.670 53.050 0.215 0.000 0.852 81 N CB -0.269 38.322 38.487 0.173 0.000 1.018 81 N HN 0.415 nan 8.380 nan 0.000 0.423 82 K N 0.425 120.888 120.400 0.106 0.000 2.283 82 K HA 0.021 4.343 4.320 0.004 0.000 0.202 82 K C 1.604 178.223 176.600 0.032 0.000 1.048 82 K CA 0.743 57.063 56.287 0.055 0.000 0.948 82 K CB 0.073 32.603 32.500 0.050 0.000 0.742 82 K HN 0.204 nan 8.250 nan 0.000 0.458 83 R N -0.053 120.478 120.500 0.052 0.000 2.290 83 R HA 0.073 4.415 4.340 0.004 0.000 0.197 83 R C 0.243 176.553 176.300 0.017 0.000 0.913 83 R CA 0.173 56.279 56.100 0.011 0.000 1.040 83 R CB 0.488 30.776 30.300 -0.020 0.000 0.992 83 R HN -0.049 nan 8.270 nan 0.000 0.500 84 T N 2.850 117.449 114.554 0.076 0.000 2.884 84 T HA 0.026 4.379 4.350 0.004 0.000 0.298 84 T C 0.198 174.792 174.700 -0.177 0.000 0.998 84 T CA -0.369 61.769 62.100 0.063 0.000 1.124 84 T CB 1.102 70.079 68.868 0.182 0.000 0.931 84 T HN 0.240 nan 8.240 nan 0.000 0.531 85 Q N 2.816 122.442 119.800 -0.289 0.000 2.469 85 Q HA 0.084 4.426 4.340 0.004 0.000 0.279 85 Q C -0.632 174.834 176.000 -0.889 0.000 1.097 85 Q CA -0.189 55.321 55.803 -0.489 0.000 0.951 85 Q CB 0.518 28.963 28.738 -0.489 0.000 1.297 85 Q HN 0.465 nan 8.270 nan 0.000 0.465 86 D N 0.452 120.349 120.400 -0.839 0.000 2.348 86 D HA 0.215 4.857 4.640 0.004 0.000 0.249 86 D C -0.688 174.759 176.300 -1.422 0.000 1.110 86 D CA -0.181 53.146 54.000 -1.122 0.000 0.967 86 D CB 0.585 40.863 40.800 -0.870 0.000 1.139 86 D HN 0.523 nan 8.370 nan 0.000 0.466 87 F N 0.337 119.585 119.950 -1.170 0.000 2.831 87 F HA 0.304 4.833 4.527 0.003 0.000 0.355 87 F C -0.132 175.444 175.800 -0.373 0.000 1.341 87 F CA -0.794 56.794 58.000 -0.686 0.000 1.201 87 F CB -0.034 38.640 39.000 -0.543 0.000 1.058 87 F HN 0.183 nan 8.300 nan 0.000 0.514 97 P HA 0.309 nan 4.420 nan 0.000 0.286 97 P C 0.140 177.208 177.300 -0.386 0.000 1.321 97 P CA -0.150 62.683 63.100 -0.445 0.000 0.790 97 P CB 1.432 32.896 31.700 -0.394 0.000 0.897 98 A N 3.414 126.146 122.820 -0.147 0.000 2.067 98 A HA 0.041 4.363 4.320 0.004 0.000 0.219 98 A C 2.017 179.533 177.584 -0.113 0.000 1.158 98 A CA 1.497 53.487 52.037 -0.078 0.000 0.661 98 A CB -0.810 18.176 19.000 -0.023 0.000 0.801 98 A HN 0.620 nan 8.150 nan 0.000 0.452 99 G N -0.736 107.988 108.800 -0.126 0.000 2.623 99 G HA2 0.078 4.040 3.960 0.004 0.000 0.214 99 G HA3 0.078 4.040 3.960 0.004 0.000 0.214 99 G C 1.306 176.121 174.900 -0.141 0.000 1.138 99 G CA 0.712 45.745 45.100 -0.113 0.000 0.794 99 G HN 0.418 nan 8.290 nan 0.000 0.535 100 L N 1.642 122.754 121.223 -0.184 0.000 2.081 100 L HA -0.089 4.253 4.340 0.004 0.000 0.212 100 L C 2.812 179.558 176.870 -0.207 0.000 1.080 100 L CA 2.336 57.067 54.840 -0.182 0.000 0.754 100 L CB -0.306 41.607 42.059 -0.243 0.000 0.893 100 L HN 0.425 nan 8.230 nan 0.000 0.433 101 K N -0.874 119.389 120.400 -0.228 0.000 2.288 101 K HA -0.100 4.223 4.320 0.004 0.000 0.201 101 K C 1.180 177.604 176.600 -0.294 0.000 1.048 101 K CA 1.186 57.300 56.287 -0.289 0.000 0.956 101 K CB -0.340 32.008 32.500 -0.253 0.000 0.746 101 K HN 0.314 nan 8.250 nan 0.000 0.461 102 K N 1.320 121.597 120.400 -0.205 0.000 2.500 102 K HA 0.154 4.476 4.320 0.004 0.000 0.206 102 K C -0.285 176.220 176.600 -0.159 0.000 1.034 102 K CA -0.087 56.099 56.287 -0.168 0.000 1.179 102 K CB 0.274 32.707 32.500 -0.113 0.000 0.884 102 K HN -0.012 nan 8.250 nan 0.000 0.493 103 K N 1.304 121.589 120.400 -0.190 0.000 2.118 103 K HA 0.191 4.513 4.320 0.004 0.000 0.267 103 K C 0.828 177.318 176.600 -0.182 0.000 0.991 103 K CA -0.208 55.982 56.287 -0.160 0.000 0.916 103 K CB 1.493 33.907 32.500 -0.143 0.000 1.041 103 K HN -0.075 nan 8.250 nan 0.000 0.455 104 K N 0.600 120.917 120.400 -0.139 0.000 2.057 104 K HA -0.016 4.307 4.320 0.004 0.000 0.206 104 K C 0.129 176.668 176.600 -0.101 0.000 1.050 104 K CA 1.038 57.268 56.287 -0.096 0.000 0.935 104 K CB 0.155 32.619 32.500 -0.060 0.000 0.715 104 K HN 0.374 nan 8.250 nan 0.000 0.439 105 S N 0.220 115.759 115.700 -0.269 0.000 2.572 105 S HA 0.367 4.840 4.470 0.004 0.000 0.274 105 S C -1.044 173.315 174.600 -0.402 0.000 1.150 105 S CA -0.896 57.022 58.200 -0.469 0.000 0.944 105 S CB 2.621 65.454 63.200 -0.611 0.000 1.071 105 S HN -0.132 nan 8.310 nan 0.000 0.479 106 V N 2.640 122.424 119.914 -0.217 0.000 2.604 106 V HA 0.674 4.796 4.120 0.004 0.000 0.305 106 V C -0.242 175.937 176.094 0.142 0.000 1.043 106 V CA -0.470 61.844 62.300 0.023 0.000 0.888 106 V CB 2.236 34.098 31.823 0.064 0.000 0.995 106 V HN 0.951 nan 8.190 nan 0.000 0.429 107 T N 3.427 118.115 114.554 0.224 0.000 2.856 107 T HA 0.674 5.026 4.350 0.004 0.000 0.283 107 T C -0.510 174.247 174.700 0.096 0.000 1.008 107 T CA -0.505 61.698 62.100 0.172 0.000 0.997 107 T CB 1.901 70.848 68.868 0.132 0.000 0.992 107 T HN 0.355 nan 8.240 nan 0.000 0.454 108 V N 3.652 123.585 119.914 0.032 0.000 2.483 108 V HA 0.611 4.733 4.120 0.004 0.000 0.295 108 V C -0.414 175.600 176.094 -0.133 0.000 1.035 108 V CA -0.823 61.390 62.300 -0.145 0.000 0.896 108 V CB 1.338 33.096 31.823 -0.108 0.000 0.986 108 V HN 0.692 nan 8.190 nan 0.000 0.447 109 L N 2.553 123.660 121.223 -0.194 0.000 2.388 109 L HA 0.553 4.895 4.340 0.004 0.000 0.264 109 L C -0.942 175.841 176.870 -0.145 0.000 0.998 109 L CA -0.669 54.085 54.840 -0.143 0.000 0.817 109 L CB 2.400 44.380 42.059 -0.132 0.000 1.338 109 L HN 0.553 nan 8.230 nan 0.000 0.414 110 D N 1.623 121.950 120.400 -0.122 0.000 2.468 110 D HA 0.202 4.844 4.640 0.004 0.000 0.218 110 D C 0.528 176.742 176.300 -0.143 0.000 1.155 110 D CA -0.316 53.616 54.000 -0.114 0.000 0.924 110 D CB 1.272 42.010 40.800 -0.104 0.000 1.029 110 D HN 0.299 nan 8.370 nan 0.000 0.515 111 V N 2.062 121.879 119.914 -0.162 0.000 3.415 111 V HA 0.396 4.518 4.120 0.004 0.000 0.325 111 V C 1.651 177.484 176.094 -0.436 0.000 1.313 111 V CA 0.339 62.495 62.300 -0.240 0.000 1.228 111 V CB 0.121 31.830 31.823 -0.191 0.000 1.131 111 V HN 0.408 nan 8.190 nan 0.000 0.433 112 G N 0.581 109.172 108.800 -0.348 0.000 2.443 112 G HA2 -0.151 3.811 3.960 0.004 0.000 0.219 112 G HA3 -0.151 3.811 3.960 0.004 0.000 0.219 112 G C 1.023 175.610 174.900 -0.521 0.000 1.131 112 G CA 0.843 45.665 45.100 -0.464 0.000 0.775 112 G HN 0.590 nan 8.290 nan 0.000 0.547 113 D N 1.131 121.335 120.400 -0.327 0.000 2.350 113 D HA -0.018 4.624 4.640 0.004 0.000 0.216 113 D C 2.505 178.733 176.300 -0.119 0.000 0.968 113 D CA 0.801 54.685 54.000 -0.194 0.000 0.894 113 D CB 0.089 40.797 40.800 -0.152 0.000 0.909 113 D HN 0.402 nan 8.370 nan 0.000 0.520 114 A N 0.441 122.996 122.820 -0.441 0.000 2.016 114 A HA -0.125 4.198 4.320 0.004 0.000 0.217 114 A C 1.545 178.820 177.584 -0.515 0.000 1.162 114 A CA 0.493 52.229 52.037 -0.502 0.000 0.662 114 A CB -0.540 17.931 19.000 -0.882 0.000 0.812 114 A HN 0.133 nan 8.150 nan 0.000 0.450 115 Y N -0.082 120.037 120.300 -0.301 0.000 2.352 115 Y HA -0.151 4.401 4.550 0.003 0.000 0.292 115 Y C 2.013 177.899 175.900 -0.024 0.000 1.136 115 Y CA 0.389 58.359 58.100 -0.216 0.000 1.227 115 Y CB -1.474 36.915 38.460 -0.118 0.000 0.991 115 Y HN 0.571 nan 8.280 nan 0.000 0.545 116 F N -0.141 119.847 119.950 0.064 0.000 2.373 116 F HA -0.107 4.422 4.527 0.004 0.000 0.300 116 F C 1.835 177.685 175.800 0.084 0.000 1.080 116 F CA 0.976 59.032 58.000 0.092 0.000 1.417 116 F CB -1.067 37.969 39.000 0.060 0.000 1.070 116 F HN -0.126 nan 8.300 nan 0.000 0.546 117 S N 0.071 115.301 115.700 -0.783 0.000 2.406 117 S HA 0.043 4.516 4.470 0.004 0.000 0.228 117 S C 0.809 175.284 174.600 -0.208 0.000 1.020 117 S CA 0.644 58.434 58.200 -0.683 0.000 0.965 117 S CB -0.353 62.596 63.200 -0.419 0.000 0.798 117 S HN 0.139 nan 8.310 nan 0.000 0.488 118 V N 4.616 124.504 119.914 -0.044 0.000 2.427 118 V HA 0.344 4.466 4.120 0.004 0.000 0.286 118 V C -2.235 173.895 176.094 0.059 0.000 1.034 118 V CA -2.302 60.029 62.300 0.052 0.000 0.893 118 V CB 1.233 33.145 31.823 0.148 0.000 0.982 118 V HN 0.143 nan 8.190 nan 0.000 0.452 119 P HA 0.286 nan 4.420 nan 0.000 0.277 119 P C -0.904 176.444 177.300 0.079 0.000 1.240 119 P CA -0.465 62.676 63.100 0.068 0.000 0.798 119 P CB 1.666 33.397 31.700 0.052 0.000 0.979 120 L N 2.026 123.303 121.223 0.090 0.000 2.325 120 L HA 0.380 4.722 4.340 0.004 0.000 0.279 120 L C 0.076 177.000 176.870 0.089 0.000 1.054 120 L CA -0.511 54.381 54.840 0.087 0.000 0.804 120 L CB 0.589 42.697 42.059 0.082 0.000 1.200 120 L HN 0.267 nan 8.230 nan 0.000 0.436 121 D N 2.340 122.797 120.400 0.095 0.000 2.520 121 D HA -0.093 4.549 4.640 0.004 0.000 0.243 121 D C 1.230 177.600 176.300 0.117 0.000 1.160 121 D CA 0.997 55.060 54.000 0.104 0.000 0.877 121 D CB 0.856 41.727 40.800 0.119 0.000 1.150 121 D HN 0.725 nan 8.370 nan 0.000 0.494 122 E N 2.744 122.990 120.200 0.077 0.000 2.114 122 E HA -0.300 4.052 4.350 0.004 0.000 0.199 122 E C 0.682 177.302 176.600 0.034 0.000 1.008 122 E CA 1.476 57.907 56.400 0.050 0.000 0.810 122 E CB -0.149 29.572 29.700 0.034 0.000 0.739 122 E HN 0.544 nan 8.360 nan 0.000 0.456 123 D N -0.409 120.026 120.400 0.057 0.000 2.310 123 D HA -0.096 4.547 4.640 0.004 0.000 0.212 123 D C 1.424 177.734 176.300 0.017 0.000 0.965 123 D CA 0.712 54.733 54.000 0.034 0.000 0.879 123 D CB -0.102 40.743 40.800 0.075 0.000 0.921 123 D HN 0.249 nan 8.370 nan 0.000 0.510 124 F N 1.686 121.602 119.950 -0.056 0.000 2.446 124 F HA 0.108 4.637 4.527 0.004 0.000 0.292 124 F C 2.176 177.873 175.800 -0.172 0.000 1.096 124 F CA 0.166 58.141 58.000 -0.041 0.000 1.438 124 F CB 0.164 39.187 39.000 0.038 0.000 1.107 124 F HN -0.301 nan 8.300 nan 0.000 0.546 125 R N 1.285 121.740 120.500 -0.075 0.000 2.165 125 R HA -0.291 4.052 4.340 0.004 0.000 0.254 125 R C 2.239 178.403 176.300 -0.227 0.000 1.153 125 R CA 2.434 58.473 56.100 -0.100 0.000 0.971 125 R CB -0.871 29.424 30.300 -0.008 0.000 0.878 125 R HN 0.410 nan 8.270 nan 0.000 0.449 126 K N -0.044 120.141 120.400 -0.358 0.000 2.127 126 K HA -0.231 4.091 4.320 0.004 0.000 0.208 126 K C 1.562 177.996 176.600 -0.276 0.000 1.047 126 K CA 2.024 58.124 56.287 -0.311 0.000 0.927 126 K CB -0.598 31.670 32.500 -0.387 0.000 0.716 126 K HN 0.246 nan 8.250 nan 0.000 0.450 127 Y N 2.544 122.581 120.300 -0.437 0.000 2.497 127 Y HA -0.073 4.479 4.550 0.003 0.000 0.292 127 Y C 2.432 178.171 175.900 -0.269 0.000 1.137 127 Y CA 1.226 58.963 58.100 -0.604 0.000 1.285 127 Y CB -0.822 36.986 38.460 -1.088 0.000 0.991 127 Y HN 0.378 nan 8.280 nan 0.000 0.556 128 T N -2.563 111.979 114.554 -0.021 0.000 3.107 128 T HA 0.427 4.779 4.350 0.004 0.000 0.249 128 T C 0.952 175.900 174.700 0.414 0.000 1.096 128 T CA 0.085 62.351 62.100 0.277 0.000 1.012 128 T CB -0.586 68.446 68.868 0.272 0.000 0.977 128 T HN 0.219 nan 8.240 nan 0.000 0.527 129 A N 1.963 124.921 122.820 0.231 0.000 2.566 129 A HA 0.477 4.799 4.320 0.004 0.000 0.245 129 A C 0.043 177.762 177.584 0.224 0.000 1.056 129 A CA -0.294 51.834 52.037 0.152 0.000 0.757 129 A CB -0.821 18.240 19.000 0.103 0.000 0.979 129 A HN 0.754 nan 8.150 nan 0.000 0.508 130 F N 0.055 120.061 119.950 0.094 0.000 2.640 130 F HA 0.903 5.432 4.527 0.003 0.000 0.324 130 F C -0.250 175.566 175.800 0.027 0.000 1.077 130 F CA -0.882 57.136 58.000 0.031 0.000 0.965 130 F CB 1.514 40.517 39.000 0.005 0.000 1.351 130 F HN 0.315 nan 8.300 nan 0.000 0.487 131 T N 2.198 116.878 114.554 0.211 0.000 2.971 131 T HA 0.508 4.860 4.350 0.004 0.000 0.304 131 T C -0.774 173.994 174.700 0.114 0.000 1.038 131 T CA -0.420 61.720 62.100 0.067 0.000 1.007 131 T CB 1.475 70.331 68.868 -0.020 0.000 1.055 131 T HN 0.611 nan 8.240 nan 0.000 0.451 132 I N 5.593 126.230 120.570 0.110 0.000 2.312 132 I HA 0.292 4.464 4.170 0.004 0.000 0.291 132 I C -1.791 174.329 176.117 0.004 0.000 1.031 132 I CA -2.239 59.108 61.300 0.077 0.000 1.293 132 I CB 1.203 39.276 38.000 0.120 0.000 1.403 132 I HN 0.323 nan 8.210 nan 0.000 0.484 133 P HA 0.071 nan 4.420 nan 0.000 0.274 133 P C -0.637 176.644 177.300 -0.032 0.000 1.256 133 P CA -0.386 62.695 63.100 -0.030 0.000 0.795 133 P CB 1.293 32.974 31.700 -0.033 0.000 1.038 134 S N 0.298 115.978 115.700 -0.032 0.000 2.500 134 S HA 0.463 4.935 4.470 0.004 0.000 0.301 134 S C 0.014 174.597 174.600 -0.029 0.000 1.092 134 S CA -0.923 57.257 58.200 -0.033 0.000 1.030 134 S CB -0.006 63.174 63.200 -0.034 0.000 1.031 134 S HN 0.234 nan 8.310 nan 0.000 0.483 135 I N 4.473 125.026 120.570 -0.029 0.000 2.775 135 I HA 0.038 4.210 4.170 0.004 0.000 0.290 135 I C 1.306 177.410 176.117 -0.020 0.000 1.203 135 I CA 0.243 61.528 61.300 -0.024 0.000 1.433 135 I CB -0.051 37.934 38.000 -0.025 0.000 1.354 135 I HN 0.922 nan 8.210 nan 0.000 0.579 136 N N 4.598 123.288 118.700 -0.016 0.000 2.765 136 N HA -0.284 4.458 4.740 0.004 0.000 0.248 136 N C 0.049 175.549 175.510 -0.016 0.000 1.063 136 N CA 1.309 54.351 53.050 -0.014 0.000 0.862 136 N CB -0.921 37.558 38.487 -0.013 0.000 1.145 136 N HN 0.841 nan 8.380 nan 0.000 0.581 137 N N -0.869 117.820 118.700 -0.019 0.000 2.721 137 N HA -0.221 4.521 4.740 0.004 0.000 0.249 137 N C -0.127 175.369 175.510 -0.023 0.000 1.072 137 N CA 1.267 54.304 53.050 -0.021 0.000 0.710 137 N CB -1.180 37.296 38.487 -0.018 0.000 0.993 137 N HN 0.709 nan 8.380 nan 0.000 0.547 138 E N -0.546 119.641 120.200 -0.023 0.000 2.481 138 E HA 0.017 4.369 4.350 0.004 0.000 0.195 138 E C -0.055 176.528 176.600 -0.027 0.000 1.047 138 E CA 0.716 57.102 56.400 -0.023 0.000 0.867 138 E CB 0.330 30.018 29.700 -0.021 0.000 0.858 138 E HN 0.277 nan 8.360 nan 0.000 0.513 139 T N 1.373 115.908 114.554 -0.032 0.000 2.952 139 T HA 0.309 4.661 4.350 0.004 0.000 0.305 139 T C -2.683 171.990 174.700 -0.044 0.000 1.064 139 T CA -1.466 60.611 62.100 -0.038 0.000 1.008 139 T CB 2.147 70.992 68.868 -0.039 0.000 1.078 139 T HN -0.200 nan 8.240 nan 0.000 0.459 140 P HA 0.319 nan 4.420 nan 0.000 0.272 140 P C 0.457 177.715 177.300 -0.070 0.000 1.223 140 P CA -0.161 62.904 63.100 -0.059 0.000 0.784 140 P CB 0.351 32.011 31.700 -0.067 0.000 0.923 141 G N 1.737 110.495 108.800 -0.070 0.000 2.614 141 G HA2 0.225 4.187 3.960 0.004 0.000 0.239 141 G HA3 0.225 4.187 3.960 0.004 0.000 0.239 141 G C -0.255 174.573 174.900 -0.120 0.000 1.240 141 G CA -0.528 44.526 45.100 -0.076 0.000 0.842 141 G HN 0.436 nan 8.290 nan 0.000 0.584 142 I N 2.042 122.535 120.570 -0.128 0.000 2.301 142 I HA 0.230 4.402 4.170 0.004 0.000 0.292 142 I C 0.500 176.393 176.117 -0.373 0.000 1.046 142 I CA -0.516 60.632 61.300 -0.254 0.000 1.282 142 I CB 0.601 38.487 38.000 -0.190 0.000 1.409 142 I HN 0.175 nan 8.210 nan 0.000 0.484 143 R N 5.952 126.173 120.500 -0.465 0.000 2.357 143 R HA 0.561 4.903 4.340 0.004 0.000 0.296 143 R C -1.205 174.660 176.300 -0.725 0.000 1.052 143 R CA -0.513 55.306 56.100 -0.469 0.000 0.988 143 R CB 1.291 31.408 30.300 -0.305 0.000 1.025 143 R HN 0.443 nan 8.270 nan 0.000 0.469 144 Y N -0.246 119.668 120.300 -0.643 0.000 2.644 144 Y HA 0.265 4.817 4.550 0.003 0.000 0.338 144 Y C 0.026 175.542 175.900 -0.639 0.000 1.119 144 Y CA -0.927 56.768 58.100 -0.676 0.000 1.060 144 Y CB 2.010 39.918 38.460 -0.920 0.000 1.294 144 Y HN 0.475 nan 8.280 nan 0.000 0.472 145 Q N -0.110 119.610 119.800 -0.133 0.000 2.462 145 Q HA 0.515 4.858 4.340 0.004 0.000 0.285 145 Q C -2.163 173.899 176.000 0.103 0.000 1.035 145 Q CA -1.065 54.757 55.803 0.032 0.000 0.799 145 Q CB 2.243 30.990 28.738 0.014 0.000 1.452 145 Q HN 0.664 nan 8.270 nan 0.000 0.404 146 Y N 1.290 121.687 120.300 0.162 0.000 2.304 146 Y HA 0.241 4.793 4.550 0.003 0.000 0.327 146 Y C 0.935 176.881 175.900 0.077 0.000 1.209 146 Y CA 0.243 58.431 58.100 0.148 0.000 1.299 146 Y CB 1.067 39.618 38.460 0.151 0.000 1.249 146 Y HN 0.722 nan 8.280 nan 0.000 0.519 147 N N 0.518 119.357 118.700 0.232 0.000 2.332 147 N HA 0.067 4.810 4.740 0.004 0.000 0.190 147 N C -0.202 175.411 175.510 0.172 0.000 1.117 147 N CA 0.463 53.603 53.050 0.151 0.000 0.883 147 N CB 0.792 39.339 38.487 0.099 0.000 1.089 147 N HN 0.393 nan 8.380 nan 0.000 0.480 148 V N -1.522 118.548 119.914 0.260 0.000 3.284 148 V HA 0.539 4.661 4.120 0.004 0.000 0.309 148 V C 0.296 176.514 176.094 0.207 0.000 1.190 148 V CA -1.075 61.362 62.300 0.228 0.000 1.038 148 V CB 0.916 32.897 31.823 0.263 0.000 1.198 148 V HN -0.150 nan 8.190 nan 0.000 0.465 149 L N 2.057 123.376 121.223 0.160 0.000 2.418 149 L HA 0.381 4.723 4.340 0.004 0.000 0.274 149 L C -2.288 174.604 176.870 0.037 0.000 1.135 149 L CA -1.206 53.688 54.840 0.090 0.000 0.870 149 L CB 0.538 42.640 42.059 0.072 0.000 1.154 149 L HN 0.493 nan 8.230 nan 0.000 0.462 150 P HA 0.159 nan 4.420 nan 0.000 0.278 150 P C -1.034 176.230 177.300 -0.059 0.000 1.238 150 P CA -0.561 62.226 63.100 -0.522 0.000 0.794 150 P CB 0.663 31.750 31.700 -1.022 0.000 0.955 151 Q N 0.924 120.803 119.800 0.133 0.000 2.327 151 Q HA 0.398 4.740 4.340 0.004 0.000 0.254 151 Q C 1.173 177.356 176.000 0.306 0.000 0.952 151 Q CA 0.524 56.507 55.803 0.299 0.000 0.884 151 Q CB 0.291 29.165 28.738 0.227 0.000 1.224 151 Q HN 0.838 nan 8.270 nan 0.000 0.422 152 G N 1.604 110.586 108.800 0.303 0.000 2.176 152 G HA2 -0.263 3.700 3.960 0.004 0.000 0.253 152 G HA3 -0.263 3.700 3.960 0.004 0.000 0.253 152 G C -0.678 174.433 174.900 0.352 0.000 0.979 152 G CA 0.048 45.370 45.100 0.370 0.000 0.641 152 G HN 0.657 nan 8.290 nan 0.000 0.530 153 W N 2.741 123.949 121.300 -0.154 0.000 2.390 153 W HA 0.608 5.270 4.660 0.003 0.000 0.312 153 W C 1.501 177.858 176.519 -0.270 0.000 1.123 153 W CA -0.856 56.250 57.345 -0.398 0.000 1.202 153 W CB 0.868 29.833 29.460 -0.824 0.000 1.251 153 W HN 0.214 nan 8.180 nan 0.000 0.511 154 K N 3.154 123.174 120.400 -0.634 0.000 2.103 154 K HA -0.109 4.213 4.320 0.004 0.000 0.207 154 K C 1.691 177.685 176.600 -1.010 0.000 1.048 154 K CA 1.878 57.781 56.287 -0.641 0.000 0.930 154 K CB -0.735 31.537 32.500 -0.380 0.000 0.716 154 K HN 0.642 nan 8.250 nan 0.000 0.444 155 G N 0.489 108.085 108.800 -2.006 0.000 2.498 155 G HA2 -0.192 3.770 3.960 0.004 0.000 0.219 155 G HA3 -0.192 3.770 3.960 0.004 0.000 0.219 155 G C 1.229 175.308 174.900 -1.369 0.000 1.119 155 G CA 0.687 44.556 45.100 -2.052 0.000 0.766 155 G HN 0.362 nan 8.290 nan 0.000 0.552 156 S N 1.560 116.637 115.700 -1.039 0.000 2.336 156 S HA -0.064 4.408 4.470 0.004 0.000 0.214 156 S C 0.319 174.452 174.600 -0.779 0.000 1.032 156 S CA 1.466 59.170 58.200 -0.826 0.000 1.001 156 S CB -0.851 61.660 63.200 -1.150 0.000 0.953 156 S HN 0.366 nan 8.310 nan 0.000 0.430 157 P HA -0.094 nan 4.420 nan 0.000 0.217 157 P C 1.183 178.378 177.300 -0.175 0.000 1.148 157 P CA 1.553 64.541 63.100 -0.187 0.000 0.828 157 P CB -0.111 31.533 31.700 -0.092 0.000 0.783 158 A N 0.530 123.109 122.820 -0.400 0.000 1.845 158 A HA -0.150 4.172 4.320 0.004 0.000 0.215 158 A C 2.421 179.751 177.584 -0.424 0.000 1.195 158 A CA 1.531 53.288 52.037 -0.466 0.000 0.616 158 A CB -1.561 16.899 19.000 -0.900 0.000 0.832 158 A HN 0.092 nan 8.150 nan 0.000 0.443 159 I N -1.939 118.324 120.570 -0.512 0.000 2.208 159 I HA -0.245 3.927 4.170 0.004 0.000 0.245 159 I C 2.179 178.227 176.117 -0.114 0.000 1.097 159 I CA 1.576 62.686 61.300 -0.315 0.000 1.363 159 I CB -0.270 37.576 38.000 -0.256 0.000 1.051 159 I HN 0.405 nan 8.210 nan 0.000 0.413 160 F N 1.273 121.107 119.950 -0.192 0.000 2.816 160 F HA -0.070 4.459 4.527 0.004 0.000 0.302 160 F C 2.177 177.940 175.800 -0.063 0.000 1.178 160 F CA 0.430 58.390 58.000 -0.067 0.000 1.421 160 F CB -0.221 38.823 39.000 0.073 0.000 1.114 160 F HN 0.015 nan 8.300 nan 0.000 0.573 161 Q N 0.529 120.256 119.800 -0.122 0.000 2.084 161 Q HA -0.175 4.167 4.340 0.004 0.000 0.202 161 Q C 2.544 178.415 176.000 -0.216 0.000 0.978 161 Q CA 2.236 57.959 55.803 -0.134 0.000 0.844 161 Q CB -0.476 28.213 28.738 -0.082 0.000 0.898 161 Q HN 0.483 nan 8.270 nan 0.000 0.426 162 S N -0.934 114.637 115.700 -0.216 0.000 2.359 162 S HA -0.211 4.261 4.470 0.004 0.000 0.223 162 S C 2.141 176.570 174.600 -0.286 0.000 1.039 162 S CA 1.680 59.763 58.200 -0.195 0.000 1.042 162 S CB -0.877 62.231 63.200 -0.154 0.000 0.915 162 S HN 0.349 nan 8.310 nan 0.000 0.439 163 S N 1.826 117.235 115.700 -0.486 0.000 2.368 163 S HA -0.018 4.454 4.470 0.004 0.000 0.225 163 S C 1.851 176.041 174.600 -0.684 0.000 1.030 163 S CA 1.445 59.263 58.200 -0.636 0.000 0.999 163 S CB -0.565 62.043 63.200 -0.987 0.000 0.844 163 S HN 0.454 nan 8.310 nan 0.000 0.459 164 M N 2.893 122.027 119.600 -0.777 0.000 2.065 164 M HA -0.133 4.349 4.480 0.004 0.000 0.259 164 M C 2.332 178.506 176.300 -0.211 0.000 1.069 164 M CA 2.315 57.394 55.300 -0.368 0.000 1.110 164 M CB -1.640 30.905 32.600 -0.092 0.000 1.328 164 M HN 0.484 nan 8.290 nan 0.000 0.405 165 T N -1.906 112.552 114.554 -0.160 0.000 2.720 165 T HA -0.196 4.156 4.350 0.004 0.000 0.268 165 T C 1.914 176.561 174.700 -0.087 0.000 1.037 165 T CA 1.795 63.845 62.100 -0.082 0.000 1.144 165 T CB -0.614 68.223 68.868 -0.053 0.000 0.864 165 T HN 0.474 nan 8.240 nan 0.000 0.444 166 K N 0.911 121.231 120.400 -0.132 0.000 2.020 166 K HA -0.046 4.276 4.320 0.004 0.000 0.212 166 K C 2.386 178.916 176.600 -0.116 0.000 1.050 166 K CA 1.957 58.184 56.287 -0.100 0.000 0.929 166 K CB -0.546 31.885 32.500 -0.114 0.000 0.714 166 K HN 0.574 nan 8.250 nan 0.000 0.443 167 I N 0.075 120.464 120.570 -0.302 0.000 2.493 167 I HA -0.198 3.974 4.170 0.004 0.000 0.254 167 I C 1.599 177.667 176.117 -0.083 0.000 1.160 167 I CA 1.207 62.226 61.300 -0.469 0.000 1.445 167 I CB 0.101 37.417 38.000 -1.138 0.000 1.086 167 I HN 0.119 nan 8.210 nan 0.000 0.433 168 L N 0.611 121.814 121.223 -0.033 0.000 2.209 168 L HA -0.059 4.283 4.340 0.004 0.000 0.207 168 L C 2.428 179.395 176.870 0.162 0.000 1.094 168 L CA 0.821 55.732 54.840 0.119 0.000 0.790 168 L CB -0.525 41.567 42.059 0.055 0.000 0.932 168 L HN 0.251 nan 8.230 nan 0.000 0.447 169 E N 0.616 120.869 120.200 0.087 0.000 2.068 169 E HA -0.270 4.082 4.350 0.004 0.000 0.207 169 E C -0.658 175.984 176.600 0.069 0.000 1.032 169 E CA 2.284 58.726 56.400 0.071 0.000 0.839 169 E CB -0.722 29.004 29.700 0.044 0.000 0.758 169 E HN 0.274 nan 8.360 nan 0.000 0.457 170 P HA -0.178 nan 4.420 nan 0.000 0.217 170 P C 0.881 178.165 177.300 -0.027 0.000 1.148 170 P CA 1.157 64.263 63.100 0.009 0.000 0.834 170 P CB -0.070 31.632 31.700 0.003 0.000 0.783 171 F N -0.326 119.535 119.950 -0.149 0.000 2.335 171 F HA 0.037 4.567 4.527 0.004 0.000 0.296 171 F C 2.166 177.949 175.800 -0.027 0.000 1.091 171 F CA 0.913 58.844 58.000 -0.114 0.000 1.399 171 F CB -0.097 38.870 39.000 -0.055 0.000 1.067 171 F HN -0.309 nan 8.300 nan 0.000 0.520 172 R N -0.066 120.503 120.500 0.116 0.000 2.115 172 R HA -0.126 4.216 4.340 0.004 0.000 0.230 172 R C 1.861 178.138 176.300 -0.039 0.000 1.111 172 R CA 1.325 57.457 56.100 0.053 0.000 0.976 172 R CB -0.141 30.212 30.300 0.088 0.000 0.870 172 R HN 0.094 nan 8.270 nan 0.000 0.445 173 K N 0.387 120.758 120.400 -0.049 0.000 2.137 173 K HA -0.009 4.313 4.320 0.004 0.000 0.202 173 K C 1.964 178.498 176.600 -0.109 0.000 1.052 173 K CA 0.977 57.229 56.287 -0.060 0.000 0.961 173 K CB 0.046 32.525 32.500 -0.034 0.000 0.741 173 K HN 0.113 nan 8.250 nan 0.000 0.452 174 Q N 0.150 119.846 119.800 -0.173 0.000 2.226 174 Q HA -0.060 4.283 4.340 0.004 0.000 0.204 174 Q C -0.259 175.579 176.000 -0.270 0.000 0.975 174 Q CA 1.105 56.773 55.803 -0.223 0.000 0.866 174 Q CB 0.018 28.575 28.738 -0.303 0.000 0.915 174 Q HN 0.256 nan 8.270 nan 0.000 0.440 175 N N -0.280 118.225 118.700 -0.324 0.000 2.711 175 N HA 0.097 4.839 4.740 0.004 0.000 0.263 175 N C -2.403 173.030 175.510 -0.127 0.000 1.667 175 N CA -0.694 52.198 53.050 -0.263 0.000 0.785 175 N CB 1.398 39.623 38.487 -0.437 0.000 1.231 175 N HN 0.030 nan 8.380 nan 0.000 0.503 176 P HA -0.045 nan 4.420 nan 0.000 0.249 176 P C 0.067 177.357 177.300 -0.017 0.000 1.241 176 P CA 0.716 63.798 63.100 -0.031 0.000 0.781 176 P CB 0.585 32.268 31.700 -0.027 0.000 1.088 177 D N -0.182 120.204 120.400 -0.024 0.000 2.349 177 D HA 0.084 4.726 4.640 0.004 0.000 0.215 177 D C 0.415 176.720 176.300 0.008 0.000 1.016 177 D CA 0.082 54.075 54.000 -0.012 0.000 0.870 177 D CB 0.341 41.131 40.800 -0.016 0.000 0.917 177 D HN 0.216 nan 8.370 nan 0.000 0.524 178 I N 1.303 121.888 120.570 0.025 0.000 2.460 178 I HA 0.188 4.360 4.170 0.004 0.000 0.298 178 I C -0.253 175.914 176.117 0.084 0.000 0.989 178 I CA -0.837 60.508 61.300 0.076 0.000 1.173 178 I CB 2.327 40.410 38.000 0.137 0.000 1.338 178 I HN -0.346 nan 8.210 nan 0.000 0.456 179 V N 7.001 126.967 119.914 0.086 0.000 2.417 179 V HA 0.457 4.579 4.120 0.004 0.000 0.291 179 V C -0.035 176.141 176.094 0.136 0.000 1.024 179 V CA -0.479 61.868 62.300 0.079 0.000 0.861 179 V CB 1.761 33.596 31.823 0.020 0.000 0.985 179 V HN 0.456 nan 8.190 nan 0.000 0.436 180 I N 5.172 125.837 120.570 0.157 0.000 2.389 180 I HA 0.443 4.616 4.170 0.004 0.000 0.288 180 I C -1.231 175.040 176.117 0.256 0.000 0.999 180 I CA -0.677 60.741 61.300 0.196 0.000 1.129 180 I CB 1.564 39.666 38.000 0.169 0.000 1.288 180 I HN 0.593 nan 8.210 nan 0.000 0.444 181 Y N 6.137 126.534 120.300 0.160 0.000 2.409 181 Y HA 0.407 4.959 4.550 0.003 0.000 0.343 181 Y C -0.744 175.345 175.900 0.314 0.000 0.973 181 Y CA -0.855 57.354 58.100 0.181 0.000 1.064 181 Y CB 1.754 40.281 38.460 0.110 0.000 1.207 181 Y HN 0.518 nan 8.280 nan 0.000 0.452 182 Q N 5.614 125.176 119.800 -0.398 0.000 2.333 182 Q HA 0.331 4.673 4.340 0.004 0.000 0.265 182 Q C -2.292 173.480 176.000 -0.380 0.000 0.989 182 Q CA -0.823 54.835 55.803 -0.242 0.000 0.842 182 Q CB 1.290 29.990 28.738 -0.064 0.000 1.262 182 Q HN 0.784 nan 8.270 nan 0.000 0.451 183 Y N 6.712 126.932 120.300 -0.133 0.000 2.329 183 Y HA 0.277 4.829 4.550 0.003 0.000 0.328 183 Y C 0.115 176.127 175.900 0.188 0.000 0.992 183 Y CA -0.433 57.673 58.100 0.010 0.000 1.151 183 Y CB 0.823 39.355 38.460 0.120 0.000 1.150 183 Y HN 0.892 nan 8.280 nan 0.000 0.450 184 M N 1.728 121.156 119.600 -0.287 0.000 7.319 184 M HA -0.398 4.085 4.480 0.004 0.000 0.312 184 M C 0.449 176.852 176.300 0.172 0.000 0.480 184 M CA 2.239 57.506 55.300 -0.055 0.000 1.311 184 M CB -1.504 31.161 32.600 0.108 0.000 0.421 184 M HN 0.743 nan 8.290 nan 0.000 0.740 185 D N 0.781 121.339 120.400 0.263 0.000 2.340 185 D HA 0.181 4.824 4.640 0.004 0.000 0.220 185 D C -0.046 176.315 176.300 0.100 0.000 1.039 185 D CA 0.432 54.551 54.000 0.198 0.000 0.866 185 D CB 0.011 40.911 40.800 0.167 0.000 0.913 185 D HN 0.316 nan 8.370 nan 0.000 0.523 186 D N 0.123 120.628 120.400 0.175 0.000 2.332 186 D HA 0.443 5.085 4.640 0.004 0.000 0.252 186 D C -0.482 175.775 176.300 -0.072 0.000 1.050 186 D CA -0.477 53.536 54.000 0.022 0.000 0.970 186 D CB 2.001 42.838 40.800 0.062 0.000 1.141 186 D HN -0.156 nan 8.370 nan 0.000 0.485 187 L N 1.670 122.724 121.223 -0.281 0.000 2.476 187 L HA 0.287 4.630 4.340 0.004 0.000 0.269 187 L C -1.717 174.981 176.870 -0.286 0.000 0.965 187 L CA -0.573 54.174 54.840 -0.155 0.000 0.845 187 L CB 1.256 43.263 42.059 -0.087 0.000 1.259 187 L HN 0.239 nan 8.230 nan 0.000 0.403 188 Y N 4.061 124.446 120.300 0.142 0.000 2.342 188 Y HA 0.600 5.153 4.550 0.003 0.000 0.338 188 Y C -0.055 175.932 175.900 0.145 0.000 0.965 188 Y CA -1.118 57.080 58.100 0.164 0.000 1.159 188 Y CB 1.464 40.057 38.460 0.222 0.000 1.157 188 Y HN 0.207 nan 8.280 nan 0.000 0.486 189 V N 2.971 123.018 119.914 0.221 0.000 2.328 189 V HA 0.703 4.825 4.120 0.004 0.000 0.278 189 V C 0.442 176.672 176.094 0.227 0.000 1.021 189 V CA -0.840 61.582 62.300 0.203 0.000 0.838 189 V CB 1.022 32.936 31.823 0.152 0.000 0.999 189 V HN 0.940 nan 8.190 nan 0.000 0.447 190 G N 3.147 112.048 108.800 0.168 0.000 2.372 190 G HA2 0.694 4.656 3.960 0.004 0.000 0.323 190 G HA3 0.694 4.656 3.960 0.004 0.000 0.323 190 G C -0.276 174.666 174.900 0.071 0.000 1.152 190 G CA -0.168 44.981 45.100 0.082 0.000 0.906 190 G HN 0.922 nan 8.290 nan 0.000 0.460 191 S N 0.207 115.914 115.700 0.012 0.000 2.651 191 S HA 0.506 4.978 4.470 0.004 0.000 0.279 191 S C -0.454 174.109 174.600 -0.062 0.000 1.148 191 S CA -0.865 57.355 58.200 0.033 0.000 0.837 191 S CB 2.432 65.743 63.200 0.185 0.000 1.138 191 S HN 0.422 nan 8.310 nan 0.000 0.478 192 D N 0.652 121.039 120.400 -0.023 0.000 2.395 192 D HA 0.238 4.880 4.640 0.004 0.000 0.213 192 D C 0.254 176.548 176.300 -0.010 0.000 1.110 192 D CA 0.089 54.067 54.000 -0.037 0.000 0.835 192 D CB 0.215 40.998 40.800 -0.028 0.000 0.965 192 D HN 0.425 nan 8.370 nan 0.000 0.505 193 L N 1.534 122.772 121.223 0.025 0.000 2.464 193 L HA 0.164 4.506 4.340 0.004 0.000 0.264 193 L C 0.917 177.827 176.870 0.065 0.000 1.199 193 L CA -0.684 54.193 54.840 0.062 0.000 0.818 193 L CB 0.177 42.307 42.059 0.118 0.000 1.102 193 L HN -0.070 nan 8.230 nan 0.000 0.473 194 E N 0.792 121.035 120.200 0.072 0.000 2.390 194 E HA 0.048 4.400 4.350 0.004 0.000 0.261 194 E C 0.864 177.544 176.600 0.134 0.000 1.076 194 E CA -0.456 55.989 56.400 0.075 0.000 0.905 194 E CB 0.781 30.513 29.700 0.054 0.000 0.984 194 E HN 0.466 nan 8.360 nan 0.000 0.427 195 I N 3.109 123.764 120.570 0.141 0.000 2.203 195 I HA -0.360 3.812 4.170 0.004 0.000 0.237 195 I C 1.807 178.036 176.117 0.187 0.000 0.993 195 I CA 2.989 64.410 61.300 0.201 0.000 1.277 195 I CB -0.976 37.120 38.000 0.160 0.000 0.984 195 I HN 0.838 nan 8.210 nan 0.000 0.402 196 G N -1.492 107.380 108.800 0.121 0.000 2.453 196 G HA2 -0.303 3.659 3.960 0.004 0.000 0.215 196 G HA3 -0.303 3.659 3.960 0.004 0.000 0.215 196 G C 1.461 176.412 174.900 0.085 0.000 1.201 196 G CA 0.978 46.131 45.100 0.089 0.000 0.784 196 G HN 0.556 nan 8.290 nan 0.000 0.545 197 Q N -0.650 119.206 119.800 0.093 0.000 2.226 197 Q HA -0.059 4.284 4.340 0.004 0.000 0.204 197 Q C 2.128 178.198 176.000 0.116 0.000 0.975 197 Q CA 1.556 57.411 55.803 0.086 0.000 0.866 197 Q CB -0.296 28.487 28.738 0.075 0.000 0.915 197 Q HN 0.814 nan 8.270 nan 0.000 0.440 198 H N 0.505 119.611 119.070 0.060 0.000 2.276 198 H HA 0.045 4.603 4.556 0.003 0.000 0.301 198 H C 1.774 177.150 175.328 0.079 0.000 1.073 198 H CA 1.683 57.772 56.048 0.069 0.000 1.311 198 H CB 0.141 29.941 29.762 0.064 0.000 1.379 198 H HN 0.012 nan 8.280 nan 0.000 0.494 199 R N -0.394 119.978 120.500 -0.213 0.000 2.096 199 R HA -0.104 4.238 4.340 0.004 0.000 0.235 199 R C 2.432 178.670 176.300 -0.104 0.000 1.127 199 R CA 1.821 57.780 56.100 -0.235 0.000 0.968 199 R CB -0.441 29.826 30.300 -0.055 0.000 0.861 199 R HN 0.659 nan 8.270 nan 0.000 0.440 200 T N -0.696 113.844 114.554 -0.024 0.000 2.788 200 T HA -0.131 4.221 4.350 0.004 0.000 0.268 200 T C 1.835 176.558 174.700 0.038 0.000 1.044 200 T CA 1.152 63.260 62.100 0.013 0.000 1.139 200 T CB -0.058 68.829 68.868 0.033 0.000 0.867 200 T HN 0.001 nan 8.240 nan 0.000 0.454 201 K N 0.609 121.039 120.400 0.051 0.000 2.217 201 K HA 0.178 4.500 4.320 0.004 0.000 0.202 201 K C 2.014 178.731 176.600 0.195 0.000 1.051 201 K CA 0.490 56.870 56.287 0.155 0.000 0.952 201 K CB -0.486 32.111 32.500 0.162 0.000 0.736 201 K HN 0.304 nan 8.250 nan 0.000 0.453 202 I N 1.060 121.630 120.570 0.000 0.000 2.202 202 I HA -0.163 4.009 4.170 0.004 0.000 0.242 202 I C 2.136 178.206 176.117 -0.079 0.000 1.091 202 I CA 1.211 62.465 61.300 -0.078 0.000 1.368 202 I CB -0.946 36.939 38.000 -0.192 0.000 1.058 202 I HN 0.302 nan 8.210 nan 0.000 0.410 203 E N 0.990 121.164 120.200 -0.043 0.000 2.153 203 E HA -0.257 4.096 4.350 0.004 0.000 0.194 203 E C 2.025 178.629 176.600 0.007 0.000 0.988 203 E CA 1.038 57.422 56.400 -0.026 0.000 0.811 203 E CB 0.016 29.711 29.700 -0.009 0.000 0.746 203 E HN 0.523 nan 8.360 nan 0.000 0.466 204 E N 0.155 120.396 120.200 0.068 0.000 2.110 204 E HA -0.164 4.189 4.350 0.004 0.000 0.193 204 E C 2.186 178.848 176.600 0.103 0.000 0.988 204 E CA 0.610 57.107 56.400 0.163 0.000 0.804 204 E CB -0.084 29.799 29.700 0.304 0.000 0.745 204 E HN 0.186 nan 8.360 nan 0.000 0.458 205 L N 1.311 122.408 121.223 -0.210 0.000 2.056 205 L HA -0.145 4.198 4.340 0.004 0.000 0.207 205 L C 2.525 179.239 176.870 -0.259 0.000 1.078 205 L CA 1.689 56.100 54.840 -0.716 0.000 0.749 205 L CB -0.761 40.610 42.059 -1.147 0.000 0.901 205 L HN 0.185 nan 8.230 nan 0.000 0.433 206 R N -0.323 120.076 120.500 -0.168 0.000 2.070 206 R HA -0.259 4.083 4.340 0.004 0.000 0.233 206 R C 2.287 178.565 176.300 -0.036 0.000 1.137 206 R CA 1.956 57.991 56.100 -0.108 0.000 0.945 206 R CB -0.280 29.971 30.300 -0.083 0.000 0.845 206 R HN 0.346 nan 8.270 nan 0.000 0.430 207 Q N 0.250 120.060 119.800 0.016 0.000 2.112 207 Q HA -0.247 4.095 4.340 0.004 0.000 0.206 207 Q C 1.949 178.030 176.000 0.135 0.000 0.987 207 Q CA 2.328 58.170 55.803 0.066 0.000 0.858 207 Q CB -0.587 28.198 28.738 0.079 0.000 0.905 207 Q HN 0.624 nan 8.270 nan 0.000 0.420 208 H N -1.170 117.941 119.070 0.068 0.000 2.387 208 H HA -0.121 4.437 4.556 0.004 0.000 0.299 208 H C 1.520 176.992 175.328 0.239 0.000 1.090 208 H CA 1.354 57.495 56.048 0.156 0.000 1.332 208 H CB 0.109 29.944 29.762 0.122 0.000 1.386 208 H HN 0.300 nan 8.280 nan 0.000 0.516 209 L N 0.691 121.793 121.223 -0.202 0.000 2.156 209 L HA -0.106 4.237 4.340 0.004 0.000 0.208 209 L C 2.559 179.473 176.870 0.073 0.000 1.095 209 L CA 0.701 55.397 54.840 -0.241 0.000 0.770 209 L CB -0.708 41.202 42.059 -0.249 0.000 0.914 209 L HN 0.290 nan 8.230 nan 0.000 0.439 210 L N 0.388 121.659 121.223 0.080 0.000 2.201 210 L HA -0.138 4.204 4.340 0.004 0.000 0.212 210 L C 2.293 179.246 176.870 0.138 0.000 1.105 210 L CA 1.304 56.199 54.840 0.091 0.000 0.775 210 L CB -0.586 41.498 42.059 0.042 0.000 0.913 210 L HN 0.391 nan 8.230 nan 0.000 0.440 211 R N -2.799 117.802 120.500 0.169 0.000 2.526 211 R HA -0.038 4.304 4.340 0.004 0.000 0.223 211 R C 0.330 176.512 176.300 -0.197 0.000 1.250 211 R CA 0.640 56.732 56.100 -0.013 0.000 1.227 211 R CB -0.637 29.611 30.300 -0.086 0.000 1.109 211 R HN 0.408 nan 8.270 nan 0.000 0.499 212 W N -1.358 119.942 121.300 -0.001 0.000 5.014 212 W HA 0.401 5.063 4.660 0.004 0.000 0.183 212 W C 1.210 177.757 176.519 0.046 0.000 1.511 212 W CA 0.434 57.790 57.345 0.019 0.000 2.181 212 W CB 0.251 29.714 29.460 0.005 0.000 0.906 212 W HN 0.122 nan 8.180 nan 0.000 0.985 213 G N 0.217 109.196 108.800 0.299 0.000 4.731 213 G HA2 0.283 4.245 3.960 0.004 0.000 0.219 213 G HA3 0.283 4.245 3.960 0.004 0.000 0.219 213 G C -0.584 174.389 174.900 0.122 0.000 0.668 213 G CA -0.396 44.837 45.100 0.223 0.000 0.964 213 G HN 0.015 nan 8.290 nan 0.000 0.679 214 L N -0.787 120.463 121.223 0.046 0.000 2.194 214 L HA 0.979 5.322 4.340 0.004 0.000 0.248 214 L C 0.139 176.978 176.870 -0.051 0.000 1.071 214 L CA -1.184 53.633 54.840 -0.038 0.000 0.901 214 L CB 1.322 43.320 42.059 -0.102 0.000 1.497 214 L HN 0.088 nan 8.230 nan 0.000 0.442 233 E N 1.224 121.620 120.200 0.326 0.000 2.423 233 E HA 0.671 5.023 4.350 0.004 0.000 0.269 233 E C -1.656 174.958 176.600 0.023 0.000 0.948 233 E CA -0.938 55.557 56.400 0.159 0.000 0.802 233 E CB 2.686 32.465 29.700 0.133 0.000 1.339 233 E HN 0.433 nan 8.360 nan 0.000 0.445 234 L N -0.005 121.194 121.223 -0.040 0.000 2.416 234 L HA 0.383 4.726 4.340 0.004 0.000 0.263 234 L C -0.251 176.338 176.870 -0.468 0.000 1.065 234 L CA -0.452 54.375 54.840 -0.021 0.000 0.798 234 L CB 0.313 42.501 42.059 0.215 0.000 1.267 234 L HN 0.573 nan 8.230 nan 0.000 0.467 235 H N -0.825 118.278 119.070 0.055 0.000 2.538 235 H HA 0.230 4.788 4.556 0.003 0.000 0.239 235 H C -2.101 172.957 175.328 -0.450 0.000 1.401 235 H CA -1.007 54.965 56.048 -0.127 0.000 1.499 235 H CB 0.643 30.378 29.762 -0.046 0.000 1.624 235 H HN 0.371 nan 8.280 nan 0.000 0.524 236 P HA -0.248 nan 4.420 nan 0.000 0.216 236 P C 1.561 178.214 177.300 -1.078 0.000 1.157 236 P CA 1.724 63.835 63.100 -1.649 0.000 0.880 236 P CB 0.322 31.391 31.700 -1.051 0.000 0.791 237 D N -0.732 119.359 120.400 -0.514 0.000 2.311 237 D HA -0.192 4.450 4.640 0.004 0.000 0.212 237 D C 1.262 177.461 176.300 -0.169 0.000 0.972 237 D CA 1.181 55.016 54.000 -0.274 0.000 0.887 237 D CB -0.573 40.127 40.800 -0.166 0.000 0.915 237 D HN 0.144 nan 8.370 nan 0.000 0.497 238 K N -0.215 120.083 120.400 -0.171 0.000 2.365 238 K HA -0.012 4.311 4.320 0.004 0.000 0.197 238 K C 0.271 176.991 176.600 0.199 0.000 1.042 238 K CA -0.137 56.164 56.287 0.023 0.000 0.987 238 K CB -0.115 32.435 32.500 0.083 0.000 0.779 238 K HN 0.274 nan 8.250 nan 0.000 0.484 239 W N 4.184 125.510 121.300 0.042 0.000 2.229 239 W HA 0.028 4.691 4.660 0.004 0.000 0.475 239 W C 0.425 176.969 176.519 0.042 0.000 0.936 239 W CA -0.656 56.720 57.345 0.051 0.000 1.783 239 W CB -1.769 27.718 29.460 0.045 0.000 1.760 239 W HN -0.092 nan 8.180 nan 0.000 0.318 240 T N -1.657 113.040 114.554 0.239 0.000 2.907 240 T HA 0.353 4.705 4.350 0.004 0.000 0.298 240 T C 0.084 174.866 174.700 0.136 0.000 1.017 240 T CA -0.851 61.339 62.100 0.149 0.000 1.118 240 T CB 1.792 70.723 68.868 0.104 0.000 0.948 240 T HN -0.017 nan 8.240 nan 0.000 0.531 241 V N 4.161 124.143 119.914 0.115 0.000 2.387 241 V HA 0.157 4.279 4.120 0.004 0.000 0.260 241 V C 0.416 176.562 176.094 0.086 0.000 1.054 241 V CA -0.448 61.917 62.300 0.107 0.000 0.967 241 V CB 0.196 32.085 31.823 0.110 0.000 1.036 241 V HN 0.797 nan 8.190 nan 0.000 0.481 242 Q N 7.179 127.023 119.800 0.074 0.000 2.256 242 Q HA 0.410 4.752 4.340 0.004 0.000 0.254 242 Q C -2.038 173.994 176.000 0.054 0.000 0.916 242 Q CA -1.654 54.181 55.803 0.052 0.000 0.932 242 Q CB 2.015 30.773 28.738 0.034 0.000 1.207 242 Q HN 0.505 nan 8.270 nan 0.000 0.426 243 P HA 0.333 nan 4.420 nan 0.000 0.293 243 P C -0.433 176.828 177.300 -0.064 0.000 1.304 243 P CA -0.544 62.565 63.100 0.015 0.000 0.767 243 P CB 1.174 32.876 31.700 0.003 0.000 1.247 244 I N 0.747 121.240 120.570 -0.128 0.000 2.354 244 I HA 0.175 4.347 4.170 0.004 0.000 0.292 244 I C 0.261 176.267 176.117 -0.185 0.000 0.989 244 I CA -0.804 60.329 61.300 -0.278 0.000 1.188 244 I CB 1.273 38.953 38.000 -0.533 0.000 1.342 244 I HN 0.110 nan 8.210 nan 0.000 0.457 245 V N 6.061 125.875 119.914 -0.167 0.000 2.394 245 V HA 0.566 4.688 4.120 0.004 0.000 0.282 245 V C -0.116 175.921 176.094 -0.094 0.000 1.031 245 V CA -0.779 61.461 62.300 -0.101 0.000 0.881 245 V CB 1.426 33.207 31.823 -0.070 0.000 0.982 245 V HN 0.455 nan 8.190 nan 0.000 0.451 246 L N 6.396 127.592 121.223 -0.044 0.000 2.357 246 L HA 0.536 4.878 4.340 0.004 0.000 0.273 246 L C -1.719 175.187 176.870 0.060 0.000 1.080 246 L CA -1.738 53.108 54.840 0.010 0.000 0.803 246 L CB 1.711 43.795 42.059 0.041 0.000 1.174 246 L HN 0.520 nan 8.230 nan 0.000 0.443 247 P HA 0.122 nan 4.420 nan 0.000 0.269 247 P C -1.131 176.287 177.300 0.197 0.000 1.215 247 P CA -0.170 62.970 63.100 0.066 0.000 0.780 247 P CB 0.903 32.593 31.700 -0.017 0.000 0.898 248 E N 1.290 121.519 120.200 0.049 0.000 2.288 248 E HA 0.578 4.930 4.350 0.004 0.000 0.268 248 E C -0.566 175.950 176.600 -0.139 0.000 0.885 248 E CA -0.851 55.638 56.400 0.148 0.000 0.767 248 E CB 2.564 32.324 29.700 0.099 0.000 1.220 248 E HN 0.356 nan 8.360 nan 0.000 0.427 249 K N 0.699 121.018 120.400 -0.134 0.000 2.575 249 K HA 0.145 4.467 4.320 0.004 0.000 0.279 249 K C -0.594 175.933 176.600 -0.123 0.000 0.969 249 K CA -0.597 55.460 56.287 -0.383 0.000 0.868 249 K CB 1.731 33.592 32.500 -1.064 0.000 1.457 249 K HN 0.334 nan 8.250 nan 0.000 0.426 250 D N 0.234 120.565 120.400 -0.116 0.000 2.077 250 D HA -0.040 4.602 4.640 0.004 0.000 0.196 250 D C 0.003 176.321 176.300 0.030 0.000 0.986 250 D CA 1.368 55.359 54.000 -0.016 0.000 0.829 250 D CB 0.179 40.959 40.800 -0.034 0.000 0.983 250 D HN 0.224 nan 8.370 nan 0.000 0.453 251 S N -0.761 114.907 115.700 -0.053 0.000 2.513 251 S HA 0.461 4.933 4.470 0.004 0.000 0.299 251 S C -1.136 173.411 174.600 -0.089 0.000 1.087 251 S CA -0.765 57.449 58.200 0.024 0.000 1.012 251 S CB 1.535 64.739 63.200 0.007 0.000 1.044 251 S HN 0.112 nan 8.310 nan 0.000 0.485 252 W N 1.830 123.126 121.300 -0.007 0.000 2.529 252 W HA 0.501 5.164 4.660 0.004 0.000 0.321 252 W C 0.684 177.199 176.519 -0.006 0.000 1.047 252 W CA -0.568 56.773 57.345 -0.007 0.000 1.216 252 W CB 1.214 30.671 29.460 -0.006 0.000 1.357 252 W HN 0.677 nan 8.180 nan 0.000 0.489 253 T N -1.675 112.975 114.554 0.159 0.000 2.912 253 T HA 0.302 4.655 4.350 0.004 0.000 0.280 253 T C 0.864 175.638 174.700 0.123 0.000 0.989 253 T CA -0.741 61.420 62.100 0.103 0.000 0.995 253 T CB 1.222 70.115 68.868 0.041 0.000 1.077 253 T HN 0.202 nan 8.240 nan 0.000 0.531 254 V N 1.641 121.603 119.914 0.081 0.000 2.324 254 V HA -0.216 3.906 4.120 0.004 0.000 0.250 254 V C 2.884 179.021 176.094 0.072 0.000 1.060 254 V CA 2.361 64.701 62.300 0.068 0.000 1.042 254 V CB -1.119 30.730 31.823 0.043 0.000 0.650 254 V HN 1.010 nan 8.190 nan 0.000 0.450 255 N N -0.241 118.495 118.700 0.059 0.000 2.142 255 N HA -0.193 4.550 4.740 0.004 0.000 0.186 255 N C 1.551 177.106 175.510 0.075 0.000 1.023 255 N CA 1.586 54.667 53.050 0.052 0.000 0.852 255 N CB -0.055 38.450 38.487 0.029 0.000 0.998 255 N HN 0.465 nan 8.380 nan 0.000 0.424 256 D N 1.186 121.643 120.400 0.096 0.000 2.104 256 D HA -0.117 4.526 4.640 0.004 0.000 0.194 256 D C 2.106 178.569 176.300 0.271 0.000 0.994 256 D CA 0.790 54.875 54.000 0.141 0.000 0.830 256 D CB -0.289 40.569 40.800 0.097 0.000 0.959 256 D HN 0.395 nan 8.370 nan 0.000 0.452 257 I N 0.863 121.606 120.570 0.289 0.000 2.226 257 I HA -0.288 3.884 4.170 0.004 0.000 0.245 257 I C 2.533 178.720 176.117 0.117 0.000 1.100 257 I CA 1.089 62.512 61.300 0.204 0.000 1.374 257 I CB -0.257 37.811 38.000 0.113 0.000 1.057 257 I HN 0.005 nan 8.210 nan 0.000 0.413 258 Q N 0.669 120.526 119.800 0.094 0.000 2.096 258 Q HA -0.228 4.114 4.340 0.004 0.000 0.204 258 Q C 2.254 178.296 176.000 0.071 0.000 0.982 258 Q CA 1.492 57.334 55.803 0.066 0.000 0.850 258 Q CB -0.082 28.687 28.738 0.051 0.000 0.901 258 Q HN 0.463 nan 8.270 nan 0.000 0.422 259 K N 0.259 120.708 120.400 0.081 0.000 2.097 259 K HA -0.144 4.178 4.320 0.004 0.000 0.205 259 K C 2.106 178.763 176.600 0.095 0.000 1.050 259 K CA 0.750 57.081 56.287 0.072 0.000 0.938 259 K CB -0.186 32.347 32.500 0.056 0.000 0.718 259 K HN 0.100 nan 8.250 nan 0.000 0.442 260 L N 1.207 122.511 121.223 0.135 0.000 2.017 260 L HA -0.161 4.181 4.340 0.004 0.000 0.208 260 L C 2.090 179.023 176.870 0.104 0.000 1.073 260 L CA 1.472 56.399 54.840 0.146 0.000 0.745 260 L CB -0.414 41.767 42.059 0.205 0.000 0.894 260 L HN -0.131 nan 8.230 nan 0.000 0.432 261 V N 0.144 120.104 119.914 0.077 0.000 2.343 261 V HA -0.231 3.891 4.120 0.004 0.000 0.247 261 V C 2.610 178.752 176.094 0.079 0.000 1.051 261 V CA 1.773 64.108 62.300 0.058 0.000 1.036 261 V CB -1.574 30.270 31.823 0.034 0.000 0.654 261 V HN 0.657 nan 8.190 nan 0.000 0.451 262 G N -0.020 108.830 108.800 0.082 0.000 2.446 262 G HA2 -0.280 3.683 3.960 0.004 0.000 0.217 262 G HA3 -0.280 3.683 3.960 0.004 0.000 0.217 262 G C 1.647 176.631 174.900 0.141 0.000 1.168 262 G CA 1.099 46.254 45.100 0.091 0.000 0.771 262 G HN 0.501 nan 8.290 nan 0.000 0.551 263 K N -0.069 120.426 120.400 0.157 0.000 2.057 263 K HA 0.131 4.453 4.320 0.004 0.000 0.206 263 K C 2.518 179.331 176.600 0.356 0.000 1.050 263 K CA 0.649 57.096 56.287 0.267 0.000 0.935 263 K CB -0.300 32.340 32.500 0.234 0.000 0.715 263 K HN 0.239 nan 8.250 nan 0.000 0.439 264 L N 1.128 122.495 121.223 0.239 0.000 2.046 264 L HA -0.222 4.120 4.340 0.004 0.000 0.208 264 L C 2.334 179.280 176.870 0.127 0.000 1.077 264 L CA 1.170 56.128 54.840 0.196 0.000 0.747 264 L CB -0.509 41.614 42.059 0.108 0.000 0.896 264 L HN 0.266 nan 8.230 nan 0.000 0.432 265 N N -0.390 118.373 118.700 0.103 0.000 2.069 265 N HA -0.285 4.457 4.740 0.004 0.000 0.191 265 N C 1.668 177.191 175.510 0.022 0.000 1.031 265 N CA 1.659 54.737 53.050 0.047 0.000 0.852 265 N CB -0.357 38.163 38.487 0.055 0.000 1.018 265 N HN 0.353 nan 8.380 nan 0.000 0.423 266 W N 1.141 122.376 121.300 -0.108 0.000 2.338 266 W HA -0.066 4.597 4.660 0.004 0.000 0.304 266 W C 2.200 178.490 176.519 -0.382 0.000 1.212 266 W CA 2.201 59.424 57.345 -0.203 0.000 1.264 266 W CB -0.616 28.752 29.460 -0.152 0.000 1.142 266 W HN 0.161 nan 8.180 nan 0.000 0.512 267 A N 0.058 122.797 122.820 -0.136 0.000 2.076 267 A HA -0.220 4.102 4.320 0.004 0.000 0.220 267 A C 2.002 179.382 177.584 -0.340 0.000 1.160 267 A CA 2.131 53.939 52.037 -0.382 0.000 0.653 267 A CB -1.437 17.659 19.000 0.159 0.000 0.801 267 A HN 0.416 nan 8.150 nan 0.000 0.455 268 S N -0.592 114.943 115.700 -0.274 0.000 2.507 268 S HA -0.174 4.298 4.470 0.004 0.000 0.235 268 S C 1.609 175.952 174.600 -0.428 0.000 0.988 268 S CA 1.123 59.175 58.200 -0.245 0.000 0.944 268 S CB -0.423 62.675 63.200 -0.169 0.000 0.762 268 S HN 0.722 nan 8.310 nan 0.000 0.526 269 Q N 0.148 119.506 119.800 -0.737 0.000 2.311 269 Q HA 0.194 4.536 4.340 0.004 0.000 0.203 269 Q C 1.716 177.098 176.000 -1.032 0.000 0.954 269 Q CA 1.078 56.246 55.803 -1.059 0.000 0.885 269 Q CB -0.165 27.500 28.738 -1.790 0.000 0.963 269 Q HN 0.667 nan 8.270 nan 0.000 0.471 270 I N -1.602 118.465 120.570 -0.839 0.000 2.962 270 I HA -0.053 4.120 4.170 0.004 0.000 0.246 270 I C -0.021 175.737 176.117 -0.598 0.000 1.091 270 I CA 0.252 61.130 61.300 -0.704 0.000 1.469 270 I CB 0.385 37.937 38.000 -0.748 0.000 1.324 270 I HN -0.007 nan 8.210 nan 0.000 0.461 271 Y N 1.770 121.916 120.300 -0.256 0.000 2.595 271 Y HA 0.296 4.848 4.550 0.003 0.000 0.336 271 Y C -1.952 173.852 175.900 -0.160 0.000 0.996 271 Y CA -2.332 55.674 58.100 -0.157 0.000 1.260 271 Y CB 0.075 38.485 38.460 -0.082 0.000 1.108 271 Y HN 0.003 nan 8.280 nan 0.000 0.509 272 P HA -0.068 nan 4.420 nan 0.000 0.239 272 P C 1.393 178.677 177.300 -0.027 0.000 1.184 272 P CA 0.978 64.034 63.100 -0.074 0.000 0.760 272 P CB 0.410 32.055 31.700 -0.092 0.000 0.884 273 G N -0.963 107.847 108.800 0.016 0.000 2.939 273 G HA2 0.052 4.014 3.960 0.004 0.000 0.210 273 G HA3 0.052 4.014 3.960 0.004 0.000 0.210 273 G C 0.527 175.427 174.900 -0.000 0.000 1.160 273 G CA -0.168 44.938 45.100 0.010 0.000 0.770 273 G HN 0.223 nan 8.290 nan 0.000 0.543 274 I N 0.902 121.476 120.570 0.008 0.000 2.588 274 I HA 0.194 4.366 4.170 0.004 0.000 0.283 274 I C 0.027 176.135 176.117 -0.015 0.000 1.119 274 I CA 0.371 61.670 61.300 -0.001 0.000 1.419 274 I CB 1.042 39.057 38.000 0.024 0.000 1.394 274 I HN -0.089 nan 8.210 nan 0.000 0.562 275 K N 4.338 124.726 120.400 -0.019 0.000 2.371 275 K HA 0.407 4.730 4.320 0.004 0.000 0.251 275 K C 0.181 176.766 176.600 -0.026 0.000 0.934 275 K CA -0.577 55.696 56.287 -0.024 0.000 0.798 275 K CB 2.537 35.021 32.500 -0.028 0.000 1.204 275 K HN 0.474 nan 8.250 nan 0.000 0.427 276 V N -0.587 119.312 119.914 -0.025 0.000 3.477 276 V HA 0.148 4.271 4.120 0.004 0.000 0.297 276 V C 1.374 177.449 176.094 -0.031 0.000 1.433 276 V CA -0.044 62.241 62.300 -0.026 0.000 1.052 276 V CB -0.072 31.745 31.823 -0.010 0.000 0.895 276 V HN 0.649 nan 8.190 nan 0.000 0.438 277 R N 0.423 120.904 120.500 -0.030 0.000 2.122 277 R HA -0.167 4.175 4.340 0.004 0.000 0.236 277 R C 2.299 178.578 176.300 -0.035 0.000 1.129 277 R CA 2.309 58.392 56.100 -0.029 0.000 0.925 277 R CB -0.609 29.675 30.300 -0.027 0.000 0.850 277 R HN 0.456 nan 8.270 nan 0.000 0.431 278 Q N 0.704 120.478 119.800 -0.043 0.000 2.181 278 Q HA -0.097 4.246 4.340 0.004 0.000 0.205 278 Q C 2.265 178.227 176.000 -0.063 0.000 0.980 278 Q CA 1.299 57.072 55.803 -0.051 0.000 0.862 278 Q CB -0.272 28.432 28.738 -0.057 0.000 0.905 278 Q HN 0.443 nan 8.270 nan 0.000 0.429 279 L N -0.999 120.181 121.223 -0.071 0.000 2.095 279 L HA -0.143 4.200 4.340 0.004 0.000 0.204 279 L C 2.516 179.355 176.870 -0.052 0.000 1.080 279 L CA 0.651 55.439 54.840 -0.085 0.000 0.759 279 L CB -0.444 41.556 42.059 -0.099 0.000 0.914 279 L HN 0.195 nan 8.230 nan 0.000 0.439 280 C N 0.193 119.471 119.300 -0.036 0.000 2.411 280 C HA -0.153 4.309 4.460 0.004 0.000 0.279 280 C C 2.719 177.698 174.990 -0.018 0.000 1.288 280 C CA 0.759 59.765 59.018 -0.020 0.000 1.764 280 C CB -0.795 26.936 27.740 -0.015 0.000 1.974 280 C HN 0.412 nan 8.230 nan 0.000 0.498 281 K N 0.558 120.943 120.400 -0.025 0.000 2.211 281 K HA -0.053 4.269 4.320 0.004 0.000 0.203 281 K C 1.623 178.212 176.600 -0.019 0.000 1.050 281 K CA 1.028 57.302 56.287 -0.021 0.000 0.945 281 K CB -0.213 32.273 32.500 -0.024 0.000 0.732 281 K HN 0.521 nan 8.250 nan 0.000 0.451 282 L N 0.366 121.574 121.223 -0.026 0.000 2.291 282 L HA -0.116 4.227 4.340 0.004 0.000 0.214 282 L C 1.500 178.366 176.870 -0.006 0.000 1.120 282 L CA 0.316 55.144 54.840 -0.020 0.000 0.799 282 L CB -0.128 41.911 42.059 -0.034 0.000 0.925 282 L HN 0.069 nan 8.230 nan 0.000 0.446 283 L N 0.385 121.605 121.223 -0.005 0.000 2.627 283 L HA 0.042 4.384 4.340 0.004 0.000 0.232 283 L C 0.983 177.856 176.870 0.004 0.000 1.150 283 L CA 0.355 55.199 54.840 0.005 0.000 0.917 283 L CB -0.927 41.137 42.059 0.007 0.000 1.104 283 L HN 0.208 nan 8.230 nan 0.000 0.445 284 R N 0.329 120.830 120.500 0.000 0.000 2.267 284 R HA 0.574 4.916 4.340 0.004 0.000 0.319 284 R C -0.057 176.245 176.300 0.003 0.000 1.067 284 R CA 0.422 56.523 56.100 0.001 0.000 0.936 284 R CB 0.288 30.586 30.300 -0.003 0.000 1.006 284 R HN 0.132 nan 8.270 nan 0.000 0.452 285 G N 2.095 110.897 108.800 0.005 0.000 2.627 285 G HA2 -0.027 3.936 3.960 0.004 0.000 0.680 285 G HA3 -0.027 3.936 3.960 0.004 0.000 0.680 285 G C -0.523 174.382 174.900 0.008 0.000 1.341 285 G CA -0.517 44.587 45.100 0.006 0.000 0.835 285 G HN 0.936 nan 8.290 nan 0.000 0.643 286 T N -0.509 114.049 114.554 0.007 0.000 4.104 286 T HA 0.500 4.852 4.350 0.004 0.000 0.285 286 T C 0.588 175.294 174.700 0.009 0.000 1.346 286 T CA 0.016 62.121 62.100 0.008 0.000 1.158 286 T CB -0.130 68.742 68.868 0.007 0.000 1.290 286 T HN 0.808 nan 8.240 nan 0.000 0.975 287 K N 0.617 121.024 120.400 0.011 0.000 2.123 287 K HA 0.759 5.081 4.320 0.004 0.000 0.248 287 K C -0.074 176.535 176.600 0.014 0.000 0.969 287 K CA -1.114 55.180 56.287 0.013 0.000 0.882 287 K CB 1.373 33.882 32.500 0.014 0.000 1.080 287 K HN 0.236 nan 8.250 nan 0.000 0.441 288 A N 2.017 124.845 122.820 0.013 0.000 2.511 288 A HA 0.042 4.364 4.320 0.004 0.000 0.242 288 A C 1.041 178.635 177.584 0.017 0.000 1.069 288 A CA -0.491 51.554 52.037 0.013 0.000 0.763 288 A CB -0.112 18.895 19.000 0.011 0.000 1.001 288 A HN 0.715 nan 8.150 nan 0.000 0.498 289 L N 2.688 123.921 121.223 0.016 0.000 2.081 289 L HA -0.172 4.170 4.340 0.004 0.000 0.212 289 L C 2.838 179.720 176.870 0.020 0.000 1.080 289 L CA 2.857 57.709 54.840 0.019 0.000 0.754 289 L CB -0.764 41.304 42.059 0.015 0.000 0.893 289 L HN 0.930 nan 8.230 nan 0.000 0.433 290 T N -3.822 110.739 114.554 0.013 0.000 3.148 290 T HA -0.041 4.311 4.350 0.004 0.000 0.253 290 T C 0.826 175.534 174.700 0.014 0.000 1.134 290 T CA -0.212 61.894 62.100 0.010 0.000 1.051 290 T CB -0.421 68.449 68.868 0.003 0.000 0.959 290 T HN 0.333 nan 8.240 nan 0.000 0.525 291 E N 1.381 121.593 120.200 0.020 0.000 2.384 291 E HA 0.269 4.622 4.350 0.004 0.000 0.266 291 E C -0.763 175.859 176.600 0.036 0.000 1.012 291 E CA -0.462 55.952 56.400 0.024 0.000 0.901 291 E CB 0.752 30.466 29.700 0.022 0.000 0.967 291 E HN 0.095 nan 8.360 nan 0.000 0.435 292 V N 6.020 125.956 119.914 0.037 0.000 2.530 292 V HA 0.141 4.263 4.120 0.004 0.000 0.282 292 V C 0.186 176.318 176.094 0.063 0.000 1.048 292 V CA -0.363 61.970 62.300 0.055 0.000 0.997 292 V CB 0.927 32.776 31.823 0.044 0.000 0.987 292 V HN 0.553 nan 8.190 nan 0.000 0.477 293 I N 7.051 127.677 120.570 0.092 0.000 2.378 293 I HA 0.427 4.600 4.170 0.004 0.000 0.291 293 I C -2.197 173.967 176.117 0.080 0.000 0.992 293 I CA -2.660 58.683 61.300 0.073 0.000 1.154 293 I CB 1.834 39.872 38.000 0.064 0.000 1.315 293 I HN 0.446 nan 8.210 nan 0.000 0.448 294 P HA 0.305 nan 4.420 nan 0.000 0.287 294 P C -0.657 176.646 177.300 0.005 0.000 1.281 294 P CA -0.432 62.691 63.100 0.039 0.000 0.781 294 P CB 1.156 32.871 31.700 0.026 0.000 0.903 295 L N 3.434 124.648 121.223 -0.016 0.000 2.360 295 L HA 0.172 4.514 4.340 0.004 0.000 0.276 295 L C 1.473 178.308 176.870 -0.059 0.000 1.121 295 L CA -0.238 54.554 54.840 -0.080 0.000 0.845 295 L CB 0.379 42.337 42.059 -0.167 0.000 1.143 295 L HN 0.461 nan 8.230 nan 0.000 0.452 296 T N -1.215 113.301 114.554 -0.063 0.000 2.919 296 T HA 0.082 4.434 4.350 0.004 0.000 0.302 296 T C 1.109 175.777 174.700 -0.054 0.000 1.031 296 T CA -0.833 61.239 62.100 -0.047 0.000 1.127 296 T CB 1.402 70.244 68.868 -0.042 0.000 0.952 296 T HN 0.522 nan 8.240 nan 0.000 0.540 297 E N 2.038 122.214 120.200 -0.039 0.000 2.114 297 E HA -0.225 4.127 4.350 0.004 0.000 0.199 297 E C 1.870 178.442 176.600 -0.046 0.000 1.008 297 E CA 1.848 58.225 56.400 -0.038 0.000 0.810 297 E CB -0.171 29.514 29.700 -0.026 0.000 0.739 297 E HN 0.818 nan 8.360 nan 0.000 0.456 298 E N 0.664 120.838 120.200 -0.044 0.000 2.085 298 E HA -0.131 4.221 4.350 0.004 0.000 0.194 298 E C 1.917 178.480 176.600 -0.061 0.000 0.994 298 E CA 1.315 57.688 56.400 -0.045 0.000 0.801 298 E CB -0.374 29.303 29.700 -0.038 0.000 0.743 298 E HN 0.319 nan 8.360 nan 0.000 0.453 299 A N 0.913 123.686 122.820 -0.077 0.000 1.929 299 A HA -0.156 4.166 4.320 0.004 0.000 0.216 299 A C 2.050 179.555 177.584 -0.132 0.000 1.176 299 A CA 1.110 53.082 52.037 -0.109 0.000 0.628 299 A CB -0.259 18.662 19.000 -0.131 0.000 0.816 299 A HN 0.052 nan 8.150 nan 0.000 0.444 300 E N -0.387 119.742 120.200 -0.118 0.000 2.077 300 E HA -0.183 4.169 4.350 0.004 0.000 0.193 300 E C 1.987 178.538 176.600 -0.083 0.000 0.989 300 E CA 1.342 57.674 56.400 -0.113 0.000 0.800 300 E CB -0.332 29.321 29.700 -0.078 0.000 0.746 300 E HN 0.545 nan 8.360 nan 0.000 0.452 301 L N 1.574 122.759 121.223 -0.064 0.000 2.017 301 L HA -0.154 4.188 4.340 0.004 0.000 0.208 301 L C 2.327 179.165 176.870 -0.054 0.000 1.073 301 L CA 2.115 56.925 54.840 -0.049 0.000 0.745 301 L CB -0.551 41.484 42.059 -0.039 0.000 0.894 301 L HN 0.070 nan 8.230 nan 0.000 0.432 302 E N -0.423 119.739 120.200 -0.063 0.000 2.070 302 E HA -0.284 4.068 4.350 0.004 0.000 0.197 302 E C 2.308 178.865 176.600 -0.071 0.000 1.004 302 E CA 1.935 58.297 56.400 -0.063 0.000 0.805 302 E CB -0.332 29.327 29.700 -0.070 0.000 0.744 302 E HN 0.616 nan 8.360 nan 0.000 0.451 303 L N 0.038 121.203 121.223 -0.097 0.000 2.083 303 L HA -0.174 4.168 4.340 0.004 0.000 0.209 303 L C 2.528 179.360 176.870 -0.064 0.000 1.083 303 L CA 1.116 55.895 54.840 -0.101 0.000 0.752 303 L CB -0.360 41.601 42.059 -0.163 0.000 0.899 303 L HN 0.265 nan 8.230 nan 0.000 0.433 304 A N -0.376 122.410 122.820 -0.056 0.000 1.858 304 A HA -0.239 4.083 4.320 0.004 0.000 0.216 304 A C 2.070 179.632 177.584 -0.037 0.000 1.190 304 A CA 1.662 53.677 52.037 -0.037 0.000 0.617 304 A CB -0.510 18.472 19.000 -0.031 0.000 0.827 304 A HN 0.458 nan 8.150 nan 0.000 0.443 305 E N -0.118 120.059 120.200 -0.039 0.000 2.085 305 E HA -0.210 4.142 4.350 0.004 0.000 0.194 305 E C 1.821 178.393 176.600 -0.047 0.000 0.994 305 E CA 1.241 57.619 56.400 -0.036 0.000 0.801 305 E CB -0.265 29.415 29.700 -0.032 0.000 0.743 305 E HN 0.543 nan 8.360 nan 0.000 0.453 306 N N 0.859 119.529 118.700 -0.050 0.000 2.120 306 N HA -0.141 4.601 4.740 0.004 0.000 0.188 306 N C 1.724 177.188 175.510 -0.077 0.000 1.024 306 N CA 1.008 54.024 53.050 -0.057 0.000 0.852 306 N CB -0.279 38.185 38.487 -0.038 0.000 1.003 306 N HN 0.156 nan 8.380 nan 0.000 0.424 307 R N 0.760 121.225 120.500 -0.058 0.000 2.096 307 R HA -0.028 4.314 4.340 0.004 0.000 0.235 307 R C 1.764 178.020 176.300 -0.073 0.000 1.127 307 R CA 0.781 56.846 56.100 -0.058 0.000 0.968 307 R CB -0.044 30.236 30.300 -0.033 0.000 0.861 307 R HN 0.262 nan 8.270 nan 0.000 0.440 308 E N 0.877 121.039 120.200 -0.064 0.000 2.051 308 E HA -0.150 4.202 4.350 0.004 0.000 0.192 308 E C 2.079 178.623 176.600 -0.093 0.000 0.991 308 E CA 1.084 57.449 56.400 -0.057 0.000 0.799 308 E CB -0.118 29.560 29.700 -0.036 0.000 0.748 308 E HN 0.364 nan 8.360 nan 0.000 0.449 309 I N 0.926 121.417 120.570 -0.133 0.000 2.179 309 I HA -0.272 3.900 4.170 0.004 0.000 0.242 309 I C 2.309 178.160 176.117 -0.442 0.000 1.088 309 I CA 0.974 62.138 61.300 -0.226 0.000 1.357 309 I CB -0.279 37.591 38.000 -0.216 0.000 1.051 309 I HN 0.035 nan 8.210 nan 0.000 0.409 310 L N 0.396 121.367 121.223 -0.421 0.000 2.551 310 L HA -0.118 4.225 4.340 0.004 0.000 0.228 310 L C 2.159 178.917 176.870 -0.188 0.000 1.153 310 L CA 0.694 55.284 54.840 -0.418 0.000 0.851 310 L CB -0.490 41.435 42.059 -0.224 0.000 0.959 310 L HN 0.183 nan 8.230 nan 0.000 0.451 311 K N 0.129 120.451 120.400 -0.131 0.000 2.442 311 K HA -0.010 4.312 4.320 0.004 0.000 0.198 311 K C 0.037 176.632 176.600 -0.008 0.000 1.042 311 K CA 0.720 56.976 56.287 -0.052 0.000 0.958 311 K CB 0.256 32.735 32.500 -0.035 0.000 0.766 311 K HN 0.351 nan 8.250 nan 0.000 0.474 312 E N -0.765 119.433 120.200 -0.003 0.000 2.390 312 E HA 0.253 4.605 4.350 0.004 0.000 0.277 312 E C -2.752 173.942 176.600 0.157 0.000 0.939 312 E CA -2.295 54.146 56.400 0.068 0.000 0.769 312 E CB 2.204 31.944 29.700 0.068 0.000 1.251 312 E HN -0.187 nan 8.360 nan 0.000 0.450 313 P HA -0.026 nan 4.420 nan 0.000 0.269 313 P C -0.679 176.695 177.300 0.123 0.000 1.215 313 P CA -0.324 62.903 63.100 0.211 0.000 0.780 313 P CB 0.482 32.266 31.700 0.139 0.000 0.898 314 V N 4.015 123.931 119.914 0.004 0.000 2.673 314 V HA -0.035 4.087 4.120 0.004 0.000 0.303 314 V C 0.367 176.396 176.094 -0.108 0.000 1.046 314 V CA 0.340 62.516 62.300 -0.208 0.000 1.126 314 V CB -0.550 30.993 31.823 -0.467 0.000 0.934 314 V HN 0.494 nan 8.190 nan 0.000 0.487 315 H N 4.289 123.349 119.070 -0.016 0.000 2.703 315 H HA 0.396 4.954 4.556 0.004 0.000 0.377 315 H C 1.426 176.700 175.328 -0.091 0.000 1.392 315 H CA 0.257 56.283 56.048 -0.036 0.000 1.458 315 H CB 0.340 30.109 29.762 0.011 0.000 1.529 315 H HN 1.119 nan 8.280 nan 0.000 0.619 316 G N -0.098 108.722 108.800 0.035 0.000 2.212 316 G HA2 -0.286 3.676 3.960 0.004 0.000 0.267 316 G HA3 -0.286 3.676 3.960 0.004 0.000 0.267 316 G C -0.125 174.647 174.900 -0.213 0.000 1.002 316 G CA 0.500 45.586 45.100 -0.024 0.000 0.729 316 G HN 0.399 nan 8.290 nan 0.000 0.517 317 V N 0.483 120.155 119.914 -0.403 0.000 2.406 317 V HA 0.664 4.786 4.120 0.004 0.000 0.272 317 V C -0.139 175.634 176.094 -0.534 0.000 1.043 317 V CA -0.424 61.703 62.300 -0.288 0.000 0.915 317 V CB 0.630 32.374 31.823 -0.131 0.000 0.988 317 V HN 0.265 nan 8.190 nan 0.000 0.466 318 Y N 3.124 123.479 120.300 0.091 0.000 2.534 318 Y HA 0.431 4.984 4.550 0.004 0.000 0.345 318 Y C -0.458 175.515 175.900 0.121 0.000 1.031 318 Y CA -1.227 56.945 58.100 0.120 0.000 1.022 318 Y CB 1.601 40.107 38.460 0.078 0.000 1.292 318 Y HN 0.624 nan 8.280 nan 0.000 0.459 319 Y N 2.518 122.946 120.300 0.213 0.000 2.402 319 Y HA 0.345 4.898 4.550 0.004 0.000 0.333 319 Y C -0.506 175.417 175.900 0.037 0.000 1.076 319 Y CA -0.586 57.549 58.100 0.057 0.000 1.299 319 Y CB 0.654 39.173 38.460 0.099 0.000 1.197 319 Y HN 0.589 nan 8.280 nan 0.000 0.517 320 D N 8.527 128.530 120.400 -0.661 0.000 2.427 320 D HA 0.325 4.967 4.640 0.004 0.000 0.226 320 D C -2.169 173.524 176.300 -1.012 0.000 1.076 320 D CA -2.711 50.910 54.000 -0.632 0.000 0.849 320 D CB 1.879 42.501 40.800 -0.296 0.000 1.052 320 D HN 0.348 nan 8.370 nan 0.000 0.515 321 P HA -0.122 nan 4.420 nan 0.000 0.220 321 P C 0.768 177.904 177.300 -0.273 0.000 1.144 321 P CA 0.964 63.710 63.100 -0.590 0.000 0.800 321 P CB 0.189 31.750 31.700 -0.232 0.000 0.772 322 S N -2.847 112.701 115.700 -0.252 0.000 2.631 322 S HA 0.157 4.629 4.470 0.004 0.000 0.217 322 S C 0.616 175.136 174.600 -0.132 0.000 0.958 322 S CA -0.058 58.055 58.200 -0.146 0.000 0.920 322 S CB -0.415 62.714 63.200 -0.118 0.000 0.776 322 S HN 0.067 nan 8.310 nan 0.000 0.517 323 K N 1.398 121.689 120.400 -0.182 0.000 2.267 323 K HA 0.376 4.698 4.320 0.004 0.000 0.246 323 K C -1.287 175.243 176.600 -0.117 0.000 0.954 323 K CA -0.835 55.367 56.287 -0.141 0.000 0.824 323 K CB 1.018 33.423 32.500 -0.158 0.000 1.167 323 K HN 0.116 nan 8.250 nan 0.000 0.431 324 D N 1.837 122.176 120.400 -0.102 0.000 2.389 324 D HA 0.055 4.697 4.640 0.004 0.000 0.247 324 D C -0.312 175.885 176.300 -0.173 0.000 1.128 324 D CA -0.140 53.794 54.000 -0.110 0.000 0.884 324 D CB 0.835 41.572 40.800 -0.105 0.000 1.194 324 D HN 0.045 nan 8.370 nan 0.000 0.441 325 L N 2.922 124.023 121.223 -0.204 0.000 2.312 325 L HA 0.383 4.725 4.340 0.004 0.000 0.281 325 L C -0.182 176.437 176.870 -0.420 0.000 1.070 325 L CA -0.182 54.458 54.840 -0.335 0.000 0.805 325 L CB 0.814 42.657 42.059 -0.360 0.000 1.174 325 L HN 0.271 nan 8.230 nan 0.000 0.434 326 I N 3.344 123.548 120.570 -0.609 0.000 2.569 326 I HA 0.677 4.849 4.170 0.004 0.000 0.296 326 I C -0.433 175.199 176.117 -0.808 0.000 1.028 326 I CA -0.812 60.040 61.300 -0.747 0.000 1.082 326 I CB 2.015 39.423 38.000 -0.987 0.000 1.264 326 I HN 0.663 nan 8.210 nan 0.000 0.429 327 A N 4.793 127.185 122.820 -0.715 0.000 2.375 327 A HA 0.575 4.897 4.320 0.004 0.000 0.291 327 A C -0.850 176.512 177.584 -0.369 0.000 1.160 327 A CA -0.456 51.189 52.037 -0.654 0.000 0.747 327 A CB 1.122 19.356 19.000 -1.276 0.000 1.170 327 A HN 0.765 nan 8.150 nan 0.000 0.458 328 E N 2.251 122.399 120.200 -0.087 0.000 2.191 328 E HA 0.726 5.078 4.350 0.004 0.000 0.274 328 E C -1.129 175.549 176.600 0.130 0.000 0.948 328 E CA -0.470 55.967 56.400 0.062 0.000 0.802 328 E CB 1.172 30.974 29.700 0.170 0.000 1.137 328 E HN 0.645 nan 8.360 nan 0.000 0.397 329 I N 2.658 123.331 120.570 0.171 0.000 2.730 329 I HA 0.322 4.494 4.170 0.004 0.000 0.298 329 I C -0.969 175.304 176.117 0.260 0.000 1.089 329 I CA -1.024 60.428 61.300 0.253 0.000 1.041 329 I CB 2.113 40.276 38.000 0.272 0.000 1.235 329 I HN 0.426 nan 8.210 nan 0.000 0.423 330 Q N 3.487 123.464 119.800 0.294 0.000 2.356 330 Q HA 0.376 4.718 4.340 0.004 0.000 0.270 330 Q C -0.833 175.278 176.000 0.184 0.000 1.058 330 Q CA -0.839 55.094 55.803 0.217 0.000 0.802 330 Q CB 2.595 31.422 28.738 0.149 0.000 1.303 330 Q HN 0.354 nan 8.270 nan 0.000 0.444 331 K N 2.174 122.569 120.400 -0.010 0.000 2.262 331 K HA 0.074 4.397 4.320 0.004 0.000 0.288 331 K C 0.203 176.575 176.600 -0.380 0.000 1.090 331 K CA -0.022 55.941 56.287 -0.539 0.000 0.918 331 K CB 0.570 32.741 32.500 -0.548 0.000 1.139 331 K HN 0.545 nan 8.250 nan 0.000 0.462 332 Q N 2.333 121.899 119.800 -0.389 0.000 2.311 332 Q HA 0.055 4.397 4.340 0.004 0.000 0.203 332 Q C 0.690 176.546 176.000 -0.240 0.000 0.954 332 Q CA 0.992 56.665 55.803 -0.216 0.000 0.885 332 Q CB 0.302 28.970 28.738 -0.118 0.000 0.963 332 Q HN 1.005 nan 8.270 nan 0.000 0.471 333 G N 0.378 108.952 108.800 -0.376 0.000 2.603 333 G HA2 -0.184 3.778 3.960 0.004 0.000 0.686 333 G HA3 -0.184 3.778 3.960 0.004 0.000 0.686 333 G C -0.736 174.052 174.900 -0.188 0.000 1.286 333 G CA -0.387 44.559 45.100 -0.257 0.000 0.871 333 G HN 0.089 nan 8.290 nan 0.000 0.568 334 Q N -1.419 118.316 119.800 -0.108 0.000 2.434 334 Q HA -0.228 4.114 4.340 0.004 0.000 0.299 334 Q C 1.883 177.868 176.000 -0.024 0.000 1.286 334 Q CA 2.929 58.702 55.803 -0.050 0.000 0.872 334 Q CB -1.788 26.925 28.738 -0.042 0.000 1.193 334 Q HN 2.933 nan 8.270 nan 0.000 0.466 335 G N -1.266 107.527 108.800 -0.012 0.000 2.212 335 G HA2 -0.349 3.613 3.960 0.004 0.000 0.266 335 G HA3 -0.349 3.613 3.960 0.004 0.000 0.266 335 G C 0.116 175.100 174.900 0.141 0.000 0.978 335 G CA 0.774 45.946 45.100 0.120 0.000 0.632 335 G HN 0.400 nan 8.290 nan 0.000 0.537 336 Q N -0.982 118.783 119.800 -0.059 0.000 2.230 336 Q HA 0.696 5.038 4.340 0.004 0.000 0.248 336 Q C -0.535 175.343 176.000 -0.203 0.000 0.915 336 Q CA -0.024 55.783 55.803 0.006 0.000 0.900 336 Q CB 0.869 29.598 28.738 -0.015 0.000 1.229 336 Q HN 0.454 nan 8.270 nan 0.000 0.439 337 W N -0.022 121.389 121.300 0.184 0.000 3.138 337 W HA 0.544 5.206 4.660 0.003 0.000 0.331 337 W C -0.824 175.826 176.519 0.219 0.000 1.166 337 W CA -0.670 56.801 57.345 0.210 0.000 1.212 337 W CB 1.545 31.172 29.460 0.278 0.000 1.399 337 W HN 0.527 nan 8.180 nan 0.000 0.514 338 T N -0.114 114.673 114.554 0.388 0.000 2.908 338 T HA 0.820 5.172 4.350 0.004 0.000 0.290 338 T C -1.204 173.661 174.700 0.275 0.000 1.034 338 T CA -0.794 61.455 62.100 0.249 0.000 1.010 338 T CB 1.895 70.847 68.868 0.140 0.000 1.068 338 T HN 0.449 nan 8.240 nan 0.000 0.481 339 Y N -0.630 119.699 120.300 0.048 0.000 2.625 339 Y HA 0.813 5.365 4.550 0.003 0.000 0.338 339 Y C -1.597 174.243 175.900 -0.101 0.000 1.123 339 Y CA -1.459 56.637 58.100 -0.007 0.000 1.046 339 Y CB 1.551 40.034 38.460 0.038 0.000 1.299 339 Y HN 0.601 nan 8.280 nan 0.000 0.464 340 Q N 2.266 122.089 119.800 0.040 0.000 2.315 340 Q HA 0.649 4.991 4.340 0.004 0.000 0.273 340 Q C -1.618 174.466 176.000 0.141 0.000 1.053 340 Q CA -0.542 55.260 55.803 -0.002 0.000 0.817 340 Q CB 3.225 31.908 28.738 -0.092 0.000 1.326 340 Q HN 0.758 nan 8.270 nan 0.000 0.423 341 I N 3.526 124.167 120.570 0.119 0.000 2.378 341 I HA 0.631 4.803 4.170 0.004 0.000 0.291 341 I C -0.938 175.161 176.117 -0.030 0.000 0.992 341 I CA -0.932 60.326 61.300 -0.069 0.000 1.154 341 I CB 0.621 38.586 38.000 -0.058 0.000 1.315 341 I HN 0.703 nan 8.210 nan 0.000 0.448 342 Y N 3.308 123.488 120.300 -0.200 0.000 2.853 342 Y HA 0.503 5.055 4.550 0.003 0.000 0.326 342 Y C -0.340 175.441 175.900 -0.198 0.000 1.384 342 Y CA -0.817 57.176 58.100 -0.178 0.000 1.077 342 Y CB 1.025 39.404 38.460 -0.134 0.000 1.395 342 Y HN 0.421 nan 8.280 nan 0.000 0.451 343 Q N -0.845 118.993 119.800 0.063 0.000 2.445 343 Q HA 0.251 4.593 4.340 0.004 0.000 0.257 343 Q C -0.766 175.316 176.000 0.137 0.000 0.806 343 Q CA -0.102 55.680 55.803 -0.034 0.000 0.987 343 Q CB 1.349 30.034 28.738 -0.088 0.000 1.248 343 Q HN 0.527 nan 8.270 nan 0.000 0.542 344 E N 1.873 122.172 120.200 0.165 0.000 2.183 344 E HA 0.353 4.705 4.350 0.004 0.000 0.271 344 E C -2.584 173.991 176.600 -0.042 0.000 0.919 344 E CA -2.307 54.132 56.400 0.065 0.000 0.781 344 E CB 1.495 31.204 29.700 0.014 0.000 1.140 344 E HN -0.067 nan 8.360 nan 0.000 0.402 345 P HA -0.026 nan 4.420 nan 0.000 0.262 345 P C -0.330 176.665 177.300 -0.507 0.000 1.182 345 P CA 0.401 63.113 63.100 -0.646 0.000 0.761 345 P CB 0.055 31.432 31.700 -0.538 0.000 0.795 346 F N 0.638 120.319 119.950 -0.448 0.000 2.571 346 F HA -0.260 4.269 4.527 0.003 0.000 0.515 346 F C 0.663 176.309 175.800 -0.257 0.000 0.532 346 F CA 1.102 58.889 58.000 -0.356 0.000 1.158 346 F CB -1.850 36.910 39.000 -0.400 0.000 1.848 346 F HN 0.332 nan 8.300 nan 0.000 0.266 347 K N 1.878 122.242 120.400 -0.060 0.000 2.333 347 K HA 0.226 4.548 4.320 0.004 0.000 0.241 347 K C -0.193 176.419 176.600 0.021 0.000 1.193 347 K CA -0.377 55.892 56.287 -0.030 0.000 1.142 347 K CB -0.070 32.419 32.500 -0.019 0.000 1.731 347 K HN 0.078 nan 8.250 nan 0.000 0.344 348 N N 2.220 120.944 118.700 0.040 0.000 2.468 348 N HA 0.020 4.762 4.740 0.004 0.000 0.265 348 N C 0.955 176.534 175.510 0.114 0.000 1.199 348 N CA 0.108 53.224 53.050 0.111 0.000 0.928 348 N CB 0.874 39.446 38.487 0.142 0.000 1.059 348 N HN 0.337 nan 8.380 nan 0.000 0.467 349 L N 1.337 122.634 121.223 0.124 0.000 2.131 349 L HA 0.077 4.419 4.340 0.004 0.000 0.206 349 L C 1.008 178.036 176.870 0.264 0.000 1.087 349 L CA 0.937 55.884 54.840 0.178 0.000 0.767 349 L CB 0.029 42.128 42.059 0.066 0.000 0.917 349 L HN 0.496 nan 8.230 nan 0.000 0.441 350 K N -0.502 120.034 120.400 0.227 0.000 2.562 350 K HA 0.356 4.678 4.320 0.004 0.000 0.267 350 K C -1.412 175.244 176.600 0.092 0.000 0.938 350 K CA -0.503 55.910 56.287 0.210 0.000 0.840 350 K CB 2.050 34.741 32.500 0.319 0.000 1.390 350 K HN -0.070 nan 8.250 nan 0.000 0.428 351 T N -0.543 114.000 114.554 -0.017 0.000 2.909 351 T HA 0.852 5.204 4.350 0.004 0.000 0.299 351 T C -0.168 174.259 174.700 -0.455 0.000 1.073 351 T CA -0.660 61.297 62.100 -0.238 0.000 0.999 351 T CB 1.883 70.729 68.868 -0.036 0.000 1.098 351 T HN 0.723 nan 8.240 nan 0.000 0.477 352 G N 0.597 108.780 108.800 -1.028 0.000 2.663 352 G HA2 0.681 4.644 3.960 0.004 0.000 0.299 352 G HA3 0.681 4.644 3.960 0.004 0.000 0.299 352 G C -2.031 172.587 174.900 -0.469 0.000 1.372 352 G CA -1.037 43.579 45.100 -0.807 0.000 0.781 352 G HN 0.834 nan 8.290 nan 0.000 0.491 353 K N -0.989 119.422 120.400 0.018 0.000 2.469 353 K HA 0.623 4.945 4.320 0.004 0.000 0.254 353 K C -2.223 174.610 176.600 0.389 0.000 0.939 353 K CA -0.920 55.493 56.287 0.210 0.000 0.812 353 K CB 2.585 35.154 32.500 0.116 0.000 1.301 353 K HN 0.575 nan 8.250 nan 0.000 0.433 354 Y N 1.597 122.078 120.300 0.302 0.000 2.373 354 Y HA 0.625 5.177 4.550 0.003 0.000 0.336 354 Y C -1.479 174.592 175.900 0.285 0.000 0.979 354 Y CA -0.571 57.685 58.100 0.261 0.000 1.080 354 Y CB 1.866 40.462 38.460 0.228 0.000 1.190 354 Y HN 0.668 nan 8.280 nan 0.000 0.446 355 A N 6.386 129.015 122.820 -0.319 0.000 2.312 355 A HA 0.652 4.974 4.320 0.004 0.000 0.328 355 A C -0.644 176.620 177.584 -0.533 0.000 1.158 355 A CA -1.014 50.896 52.037 -0.210 0.000 0.821 355 A CB 0.572 19.492 19.000 -0.134 0.000 1.170 355 A HN 0.944 nan 8.150 nan 0.000 0.490 356 R N 1.824 122.255 120.500 -0.116 0.000 2.679 356 R HA 0.341 4.683 4.340 0.004 0.000 0.268 356 R C -0.419 175.810 176.300 -0.118 0.000 1.044 356 R CA 0.119 56.201 56.100 -0.030 0.000 1.105 356 R CB 0.099 30.487 30.300 0.146 0.000 0.989 356 R HN 0.623 nan 8.270 nan 0.000 0.447 357 M N 2.221 121.792 119.600 -0.048 0.000 2.250 357 M HA 0.188 4.670 4.480 0.004 0.000 0.344 357 M C 0.578 176.852 176.300 -0.044 0.000 1.150 357 M CA -0.477 54.802 55.300 -0.036 0.000 1.147 357 M CB 1.258 33.879 32.600 0.035 0.000 1.498 357 M HN 0.613 nan 8.290 nan 0.000 0.461 358 R N 1.492 121.966 120.500 -0.043 0.000 2.485 358 R HA 0.011 4.353 4.340 0.004 0.000 0.304 358 R C 0.738 176.961 176.300 -0.127 0.000 0.934 358 R CA 1.575 57.638 56.100 -0.062 0.000 1.102 358 R CB -0.236 30.049 30.300 -0.025 0.000 0.906 358 R HN 0.975 nan 8.270 nan 0.000 0.407 359 G N 2.571 111.195 108.800 -0.294 0.000 2.376 359 G HA2 -0.322 3.641 3.960 0.004 0.000 0.208 359 G HA3 -0.322 3.641 3.960 0.004 0.000 0.208 359 G C 0.654 175.179 174.900 -0.625 0.000 1.032 359 G CA 0.148 44.958 45.100 -0.482 0.000 0.641 359 G HN 0.817 nan 8.290 nan 0.000 0.503 360 A N 1.899 124.537 122.820 -0.302 0.000 2.255 360 A HA 0.276 4.598 4.320 0.004 0.000 0.206 360 A C 1.667 179.226 177.584 -0.042 0.000 1.193 360 A CA 1.588 53.530 52.037 -0.157 0.000 0.794 360 A CB -1.313 17.653 19.000 -0.058 0.000 0.794 360 A HN 1.131 nan 8.150 nan 0.000 0.481 361 H N -0.927 118.155 119.070 0.020 0.000 2.407 361 H HA -0.194 4.365 4.556 0.004 0.000 0.293 361 H C 1.042 176.382 175.328 0.021 0.000 1.122 361 H CA 1.545 57.607 56.048 0.024 0.000 1.232 361 H CB -0.712 29.058 29.762 0.014 0.000 1.361 361 H HN 0.458 nan 8.280 nan 0.000 0.498 362 T N -1.068 113.665 114.554 0.298 0.000 3.044 362 T HA 0.072 4.424 4.350 0.004 0.000 0.260 362 T C 0.466 175.206 174.700 0.066 0.000 1.019 362 T CA -0.423 61.753 62.100 0.126 0.000 0.921 362 T CB 0.264 69.174 68.868 0.071 0.000 1.053 362 T HN 0.215 nan 8.240 nan 0.000 0.533 363 N N 1.714 120.443 118.700 0.049 0.000 2.518 363 N HA 0.216 4.958 4.740 0.004 0.000 0.254 363 N C -0.404 175.114 175.510 0.014 0.000 0.979 363 N CA -0.198 52.831 53.050 -0.035 0.000 0.930 363 N CB 1.705 40.090 38.487 -0.170 0.000 1.152 363 N HN -0.133 nan 8.380 nan 0.000 0.505 364 D N 2.445 122.904 120.400 0.098 0.000 2.084 364 D HA -0.093 4.549 4.640 0.004 0.000 0.196 364 D C 1.830 178.216 176.300 0.144 0.000 0.985 364 D CA 1.165 55.318 54.000 0.256 0.000 0.826 364 D CB 0.248 41.240 40.800 0.320 0.000 0.978 364 D HN 0.344 nan 8.370 nan 0.000 0.456 365 V N 1.061 121.032 119.914 0.095 0.000 2.546 365 V HA -0.243 3.880 4.120 0.004 0.000 0.254 365 V C 2.368 178.403 176.094 -0.098 0.000 1.076 365 V CA 1.527 63.894 62.300 0.113 0.000 1.087 365 V CB -0.428 31.535 31.823 0.233 0.000 0.674 365 V HN 0.186 nan 8.190 nan 0.000 0.470 366 K N -0.178 119.961 120.400 -0.434 0.000 2.031 366 K HA -0.173 4.149 4.320 0.004 0.000 0.205 366 K C 2.323 178.778 176.600 -0.242 0.000 1.049 366 K CA 1.357 57.244 56.287 -0.667 0.000 0.939 366 K CB -0.094 31.869 32.500 -0.894 0.000 0.717 366 K HN 0.522 nan 8.250 nan 0.000 0.438 367 Q N 0.713 120.426 119.800 -0.145 0.000 2.096 367 Q HA -0.175 4.168 4.340 0.004 0.000 0.204 367 Q C 2.222 177.933 176.000 -0.481 0.000 0.982 367 Q CA 1.439 57.181 55.803 -0.101 0.000 0.850 367 Q CB -0.099 28.730 28.738 0.152 0.000 0.901 367 Q HN 0.348 nan 8.270 nan 0.000 0.422 368 L N 0.618 121.524 121.223 -0.529 0.000 2.005 368 L HA -0.189 4.153 4.340 0.004 0.000 0.207 368 L C 2.635 179.386 176.870 -0.198 0.000 1.072 368 L CA 1.932 56.424 54.840 -0.580 0.000 0.744 368 L CB -0.746 41.168 42.059 -0.241 0.000 0.895 368 L HN 0.479 nan 8.230 nan 0.000 0.433 369 T N -3.147 111.470 114.554 0.106 0.000 2.684 369 T HA -0.256 4.096 4.350 0.004 0.000 0.267 369 T C 1.552 176.293 174.700 0.068 0.000 1.036 369 T CA 1.536 63.823 62.100 0.313 0.000 1.148 369 T CB -0.569 68.524 68.868 0.374 0.000 0.863 369 T HN 0.409 nan 8.240 nan 0.000 0.436 370 E N 1.720 121.869 120.200 -0.085 0.000 2.118 370 E HA -0.048 4.304 4.350 0.004 0.000 0.195 370 E C 2.651 179.004 176.600 -0.411 0.000 0.992 370 E CA 1.045 57.351 56.400 -0.157 0.000 0.804 370 E CB -0.410 29.272 29.700 -0.030 0.000 0.741 370 E HN 0.704 nan 8.360 nan 0.000 0.458 371 A N 0.959 123.337 122.820 -0.737 0.000 1.873 371 A HA -0.138 4.184 4.320 0.004 0.000 0.215 371 A C 2.535 179.855 177.584 -0.439 0.000 1.186 371 A CA 1.166 52.636 52.037 -0.945 0.000 0.616 371 A CB -0.741 17.665 19.000 -0.990 0.000 0.823 371 A HN 0.117 nan 8.150 nan 0.000 0.442 372 V N 0.300 120.027 119.914 -0.312 0.000 2.332 372 V HA -0.357 3.766 4.120 0.004 0.000 0.248 372 V C 2.700 178.771 176.094 -0.038 0.000 1.055 372 V CA 2.390 64.489 62.300 -0.334 0.000 1.038 372 V CB -0.977 30.609 31.823 -0.395 0.000 0.651 372 V HN 0.651 nan 8.190 nan 0.000 0.450 373 Q N -0.313 119.499 119.800 0.020 0.000 2.050 373 Q HA -0.266 4.077 4.340 0.004 0.000 0.202 373 Q C 2.384 178.481 176.000 0.162 0.000 0.980 373 Q CA 1.819 57.693 55.803 0.118 0.000 0.840 373 Q CB -0.260 28.338 28.738 -0.233 0.000 0.898 373 Q HN 0.581 nan 8.270 nan 0.000 0.424 374 K N 0.995 121.385 120.400 -0.016 0.000 2.026 374 K HA -0.151 4.171 4.320 0.004 0.000 0.208 374 K C 1.997 178.532 176.600 -0.109 0.000 1.048 374 K CA 1.173 57.439 56.287 -0.035 0.000 0.929 374 K CB -0.079 32.370 32.500 -0.085 0.000 0.713 374 K HN 0.124 nan 8.250 nan 0.000 0.439 375 I N 0.564 121.030 120.570 -0.174 0.000 2.226 375 I HA -0.259 3.913 4.170 0.004 0.000 0.245 375 I C 2.080 178.171 176.117 -0.044 0.000 1.100 375 I CA 1.370 62.527 61.300 -0.239 0.000 1.374 375 I CB -0.366 37.507 38.000 -0.213 0.000 1.057 375 I HN 0.241 nan 8.210 nan 0.000 0.413 376 T N -0.032 114.598 114.554 0.127 0.000 2.821 376 T HA -0.150 4.202 4.350 0.004 0.000 0.267 376 T C 1.980 176.561 174.700 -0.199 0.000 1.046 376 T CA 1.976 64.082 62.100 0.010 0.000 1.139 376 T CB -0.474 68.416 68.868 0.037 0.000 0.871 376 T HN 0.563 nan 8.240 nan 0.000 0.454 377 T N 1.096 115.629 114.554 -0.036 0.000 2.788 377 T HA -0.065 4.288 4.350 0.004 0.000 0.268 377 T C 1.745 176.428 174.700 -0.028 0.000 1.044 377 T CA 1.066 63.191 62.100 0.042 0.000 1.139 377 T CB -0.332 68.704 68.868 0.280 0.000 0.867 377 T HN 0.463 nan 8.240 nan 0.000 0.454 378 E N 1.114 121.246 120.200 -0.113 0.000 2.047 378 E HA -0.091 4.261 4.350 0.004 0.000 0.191 378 E C 2.522 179.069 176.600 -0.088 0.000 0.987 378 E CA 1.148 57.419 56.400 -0.215 0.000 0.799 378 E CB -0.320 29.031 29.700 -0.582 0.000 0.752 378 E HN 0.510 nan 8.360 nan 0.000 0.449 379 S N 0.574 116.242 115.700 -0.052 0.000 2.387 379 S HA -0.167 4.305 4.470 0.004 0.000 0.230 379 S C 1.970 176.538 174.600 -0.054 0.000 1.035 379 S CA 0.929 59.190 58.200 0.101 0.000 1.014 379 S CB -0.200 63.007 63.200 0.011 0.000 0.836 379 S HN 0.170 nan 8.310 nan 0.000 0.466 380 I N 0.589 121.013 120.570 -0.244 0.000 2.163 380 I HA -0.118 4.054 4.170 0.004 0.000 0.240 380 I C 2.291 178.265 176.117 -0.237 0.000 1.081 380 I CA 0.966 62.046 61.300 -0.367 0.000 1.353 380 I CB -0.543 37.093 38.000 -0.608 0.000 1.054 380 I HN 0.165 nan 8.210 nan 0.000 0.407 381 V N 1.434 121.220 119.914 -0.213 0.000 2.324 381 V HA -0.304 3.818 4.120 0.004 0.000 0.250 381 V C 2.224 178.227 176.094 -0.152 0.000 1.060 381 V CA 2.041 64.259 62.300 -0.137 0.000 1.042 381 V CB -0.438 31.450 31.823 0.108 0.000 0.650 381 V HN 0.344 nan 8.190 nan 0.000 0.450 382 I N -2.131 118.278 120.570 -0.270 0.000 2.339 382 I HA -0.113 4.059 4.170 0.004 0.000 0.245 382 I C 2.051 177.631 176.117 -0.896 0.000 1.096 382 I CA 1.388 62.286 61.300 -0.671 0.000 1.408 382 I CB -0.230 37.009 38.000 -1.269 0.000 1.092 382 I HN 0.375 nan 8.210 nan 0.000 0.423 383 W N 0.495 121.517 121.300 -0.463 0.000 2.998 383 W HA 0.372 5.034 4.660 0.003 0.000 0.336 383 W C 1.092 177.087 176.519 -0.873 0.000 1.112 383 W CA 0.453 57.316 57.345 -0.803 0.000 1.682 383 W CB -0.057 28.864 29.460 -0.898 0.000 1.065 383 W HN 0.273 nan 8.180 nan 0.000 0.570 384 G N 3.232 111.797 108.800 -0.393 0.000 2.298 384 G HA2 -0.292 3.671 3.960 0.004 0.000 0.287 384 G HA3 -0.292 3.671 3.960 0.004 0.000 0.287 384 G C 0.009 174.905 174.900 -0.007 0.000 1.075 384 G CA 0.984 46.050 45.100 -0.056 0.000 0.960 384 G HN 0.367 nan 8.290 nan 0.000 0.502 385 K N -2.150 118.121 120.400 -0.216 0.000 2.642 385 K HA 0.694 5.016 4.320 0.004 0.000 0.290 385 K C -0.483 175.951 176.600 -0.276 0.000 1.006 385 K CA -0.525 55.673 56.287 -0.149 0.000 0.869 385 K CB 0.611 33.133 32.500 0.035 0.000 1.499 385 K HN 0.610 nan 8.250 nan 0.000 0.403 386 T N -0.349 114.110 114.554 -0.158 0.000 2.829 386 T HA 0.530 4.883 4.350 0.004 0.000 0.282 386 T C -2.159 172.498 174.700 -0.071 0.000 0.990 386 T CA -1.595 60.424 62.100 -0.134 0.000 1.028 386 T CB 1.160 70.009 68.868 -0.032 0.000 0.951 386 T HN 0.468 nan 8.240 nan 0.000 0.460 387 P HA 0.305 nan 4.420 nan 0.000 0.276 387 P C -0.800 176.400 177.300 -0.166 0.000 1.261 387 P CA -0.768 62.182 63.100 -0.249 0.000 0.800 387 P CB 0.775 32.191 31.700 -0.473 0.000 1.066 388 K N 1.893 122.152 120.400 -0.234 0.000 2.253 388 K HA 0.294 4.616 4.320 0.004 0.000 0.277 388 K C -0.781 175.703 176.600 -0.194 0.000 1.053 388 K CA -0.632 55.581 56.287 -0.123 0.000 0.892 388 K CB -0.383 32.033 32.500 -0.140 0.000 1.102 388 K HN 0.288 nan 8.250 nan 0.000 0.469 389 F N 2.390 122.269 119.950 -0.118 0.000 2.382 389 F HA 0.266 4.795 4.527 0.004 0.000 0.331 389 F C 0.925 176.623 175.800 -0.170 0.000 1.121 389 F CA -0.032 57.888 58.000 -0.134 0.000 1.183 389 F CB 0.865 39.794 39.000 -0.118 0.000 1.207 389 F HN 0.213 nan 8.300 nan 0.000 0.555 390 K N 3.757 124.168 120.400 0.018 0.000 2.521 390 K HA 0.449 4.771 4.320 0.004 0.000 0.248 390 K C -1.354 175.235 176.600 -0.018 0.000 0.978 390 K CA -0.271 55.996 56.287 -0.033 0.000 0.947 390 K CB 0.914 33.413 32.500 -0.002 0.000 1.165 390 K HN 0.450 nan 8.250 nan 0.000 0.445 391 L N 4.757 125.892 121.223 -0.147 0.000 2.275 391 L HA 0.381 4.723 4.340 0.004 0.000 0.288 391 L C -1.795 175.072 176.870 -0.006 0.000 1.046 391 L CA -2.004 52.736 54.840 -0.166 0.000 0.805 391 L CB 1.063 42.795 42.059 -0.544 0.000 1.193 391 L HN 0.364 nan 8.230 nan 0.000 0.426 392 P HA 0.204 nan 4.420 nan 0.000 0.220 392 P C -0.574 176.835 177.300 0.182 0.000 1.806 392 P CA 0.367 63.560 63.100 0.155 0.000 0.976 392 P CB 0.355 32.179 31.700 0.207 0.000 1.952 393 I N -0.819 119.857 120.570 0.177 0.000 2.841 393 I HA 0.246 4.418 4.170 0.004 0.000 0.298 393 I C -0.812 175.387 176.117 0.138 0.000 1.304 393 I CA -1.170 60.242 61.300 0.188 0.000 1.019 393 I CB 3.139 41.271 38.000 0.220 0.000 1.282 393 I HN -0.135 nan 8.210 nan 0.000 0.432 394 Q N 5.789 125.617 119.800 0.046 0.000 2.297 394 Q HA 0.066 4.408 4.340 0.004 0.000 0.267 394 Q C 0.948 176.717 176.000 -0.385 0.000 1.006 394 Q CA 0.223 55.965 55.803 -0.102 0.000 0.896 394 Q CB 1.315 30.030 28.738 -0.038 0.000 1.186 394 Q HN 0.672 nan 8.270 nan 0.000 0.392 395 K N 3.263 123.164 120.400 -0.832 0.000 2.049 395 K HA -0.343 3.979 4.320 0.004 0.000 0.219 395 K C 1.097 177.340 176.600 -0.594 0.000 1.056 395 K CA 2.486 57.955 56.287 -1.363 0.000 0.946 395 K CB 0.150 32.164 32.500 -0.810 0.000 0.723 395 K HN 0.634 nan 8.250 nan 0.000 0.453 396 E N -0.163 119.837 120.200 -0.334 0.000 2.049 396 E HA -0.161 4.191 4.350 0.004 0.000 0.198 396 E C 2.046 178.518 176.600 -0.214 0.000 1.007 396 E CA 2.212 58.476 56.400 -0.227 0.000 0.809 396 E CB -0.604 29.000 29.700 -0.160 0.000 0.749 396 E HN 0.430 nan 8.360 nan 0.000 0.450 397 T N 0.634 115.122 114.554 -0.110 0.000 2.635 397 T HA -0.221 4.131 4.350 0.004 0.000 0.267 397 T C 1.405 176.162 174.700 0.094 0.000 1.040 397 T CA 1.404 63.527 62.100 0.039 0.000 1.156 397 T CB -0.580 68.402 68.868 0.190 0.000 0.863 397 T HN 0.386 nan 8.240 nan 0.000 0.430 398 W N 2.147 123.374 121.300 -0.122 0.000 2.329 398 W HA -0.169 4.493 4.660 0.003 0.000 0.324 398 W C 2.032 178.536 176.519 -0.024 0.000 1.222 398 W CA 1.606 58.903 57.345 -0.081 0.000 1.270 398 W CB -0.324 29.039 29.460 -0.162 0.000 1.167 398 W HN 0.392 nan 8.180 nan 0.000 0.467 399 E N -0.500 119.645 120.200 -0.090 0.000 2.209 399 E HA -0.207 4.145 4.350 0.004 0.000 0.196 399 E C 1.977 178.349 176.600 -0.380 0.000 0.993 399 E CA 2.017 58.307 56.400 -0.183 0.000 0.819 399 E CB -0.356 29.228 29.700 -0.193 0.000 0.745 399 E HN 0.219 nan 8.360 nan 0.000 0.477 400 T N -0.524 113.764 114.554 -0.444 0.000 2.904 400 T HA -0.083 4.269 4.350 0.004 0.000 0.267 400 T C 0.732 174.980 174.700 -0.753 0.000 1.059 400 T CA 0.756 62.428 62.100 -0.713 0.000 1.137 400 T CB 0.035 68.237 68.868 -1.111 0.000 0.879 400 T HN 0.326 nan 8.240 nan 0.000 0.467 401 W N 0.240 121.403 121.300 -0.229 0.000 2.534 401 W HA 0.309 4.970 4.660 0.002 0.000 0.339 401 W C 1.495 177.831 176.519 -0.305 0.000 0.961 401 W CA -1.314 55.896 57.345 -0.224 0.000 1.545 401 W CB -0.535 28.928 29.460 0.004 0.000 1.104 401 W HN 0.403 nan 8.180 nan 0.000 0.538 402 W N 1.574 122.537 121.300 -0.561 0.000 2.381 402 W HA -0.195 4.467 4.660 0.003 0.000 0.301 402 W C 1.624 177.933 176.519 -0.350 0.000 1.205 402 W CA 2.274 59.148 57.345 -0.786 0.000 1.285 402 W CB -1.733 26.577 29.460 -1.917 0.000 1.133 402 W HN -0.174 nan 8.180 nan 0.000 0.521 403 T N 0.046 113.859 114.554 -1.235 0.000 2.737 403 T HA -0.288 4.064 4.350 0.004 0.000 0.269 403 T C 1.429 175.939 174.700 -0.318 0.000 1.040 403 T CA 1.878 63.388 62.100 -0.983 0.000 1.142 403 T CB -0.781 67.394 68.868 -1.155 0.000 0.861 403 T HN 0.087 nan 8.240 nan 0.000 0.456 404 E N 1.028 120.968 120.200 -0.434 0.000 2.331 404 E HA -0.101 4.251 4.350 0.004 0.000 0.199 404 E C 0.652 176.857 176.600 -0.659 0.000 1.008 404 E CA 1.048 57.112 56.400 -0.561 0.000 0.843 404 E CB -0.276 28.897 29.700 -0.877 0.000 0.761 404 E HN 0.861 nan 8.360 nan 0.000 0.507 405 Y N -2.461 117.890 120.300 0.085 0.000 2.675 405 Y HA 0.194 4.746 4.550 0.003 0.000 0.248 405 Y C 0.532 176.540 175.900 0.181 0.000 1.161 405 Y CA -1.071 57.088 58.100 0.098 0.000 1.203 405 Y CB -0.112 38.391 38.460 0.071 0.000 1.262 405 Y HN 0.014 nan 8.280 nan 0.000 0.544 406 W N 2.867 124.238 121.300 0.119 0.000 2.261 406 W HA 0.230 4.892 4.660 0.003 0.000 0.323 406 W C -0.042 176.540 176.519 0.105 0.000 1.243 406 W CA 0.398 57.856 57.345 0.189 0.000 1.210 406 W CB 1.243 30.896 29.460 0.322 0.000 1.149 406 W HN 0.248 nan 8.180 nan 0.000 0.562 407 Q N 2.940 122.434 119.800 -0.510 0.000 2.171 407 Q HA 0.205 4.547 4.340 0.004 0.000 0.250 407 Q C 0.342 176.033 176.000 -0.515 0.000 0.791 407 Q CA -0.200 55.385 55.803 -0.364 0.000 0.950 407 Q CB 1.299 29.885 28.738 -0.253 0.000 1.151 407 Q HN 0.390 nan 8.270 nan 0.000 0.480 408 A N 0.645 122.859 122.820 -1.009 0.000 2.322 408 A HA 0.316 4.639 4.320 0.004 0.000 0.269 408 A C 1.238 178.498 177.584 -0.539 0.000 1.094 408 A CA 0.150 51.578 52.037 -1.016 0.000 0.807 408 A CB 0.437 18.212 19.000 -2.042 0.000 1.047 408 A HN 0.290 nan 8.150 nan 0.000 0.487 409 T N -0.879 113.367 114.554 -0.513 0.000 2.904 409 T HA -0.032 4.320 4.350 0.004 0.000 0.267 409 T C 0.772 175.562 174.700 0.150 0.000 1.059 409 T CA 0.847 62.891 62.100 -0.093 0.000 1.137 409 T CB -0.431 68.442 68.868 0.008 0.000 0.879 409 T HN 0.694 nan 8.240 nan 0.000 0.467 410 W N 0.998 122.592 121.300 0.489 0.000 2.166 410 W HA 0.712 5.374 4.660 0.003 0.000 0.364 410 W C -0.618 176.320 176.519 0.697 0.000 1.344 410 W CA -1.579 56.079 57.345 0.521 0.000 1.471 410 W CB 0.324 30.094 29.460 0.517 0.000 1.220 410 W HN -0.008 nan 8.180 nan 0.000 0.666 411 I N 2.520 123.611 120.570 0.867 0.000 2.534 411 I HA 0.177 4.349 4.170 0.004 0.000 0.286 411 I C -2.168 174.142 176.117 0.322 0.000 1.094 411 I CA -2.170 59.456 61.300 0.543 0.000 1.055 411 I CB 2.219 40.342 38.000 0.204 0.000 1.225 411 I HN -0.026 nan 8.210 nan 0.000 0.435 412 P HA 0.249 nan 4.420 nan 0.000 0.276 412 P C -0.707 176.447 177.300 -0.243 0.000 1.252 412 P CA -0.374 62.825 63.100 0.166 0.000 0.802 412 P CB 1.114 33.045 31.700 0.386 0.000 1.035 413 E N 0.330 120.432 120.200 -0.164 0.000 2.374 413 E HA 0.300 4.652 4.350 0.004 0.000 0.260 413 E C -0.454 176.019 176.600 -0.213 0.000 1.101 413 E CA 0.380 56.563 56.400 -0.363 0.000 0.907 413 E CB 0.390 29.987 29.700 -0.172 0.000 1.014 413 E HN 0.511 nan 8.360 nan 0.000 0.427 414 W N -0.386 120.797 121.300 -0.194 0.000 3.275 414 W HA 0.435 5.098 4.660 0.005 0.000 0.306 414 W C -1.231 174.973 176.519 -0.525 0.000 1.259 414 W CA -0.974 56.146 57.345 -0.374 0.000 1.194 414 W CB -0.074 29.015 29.460 -0.619 0.000 1.375 414 W HN 0.461 nan 8.180 nan 0.000 0.564 415 E N 0.864 120.886 120.200 -0.297 0.000 2.343 415 E HA 0.742 5.095 4.350 0.004 0.000 0.270 415 E C -1.754 174.480 176.600 -0.610 0.000 0.895 415 E CA -1.074 55.103 56.400 -0.372 0.000 0.767 415 E CB 2.423 32.048 29.700 -0.126 0.000 1.248 415 E HN 0.243 nan 8.360 nan 0.000 0.440 416 F N 1.237 121.178 119.950 -0.015 0.000 2.420 416 F HA 0.472 5.002 4.527 0.004 0.000 0.342 416 F C 0.233 176.028 175.800 -0.008 0.000 1.113 416 F CA -0.755 57.212 58.000 -0.055 0.000 1.059 416 F CB 1.808 40.772 39.000 -0.061 0.000 1.128 416 F HN 0.430 nan 8.300 nan 0.000 0.475 417 V N -0.186 119.804 119.914 0.126 0.000 3.141 417 V HA 0.628 4.750 4.120 0.004 0.000 0.312 417 V C -0.945 175.210 176.094 0.101 0.000 1.157 417 V CA -1.084 61.275 62.300 0.098 0.000 1.041 417 V CB 2.208 34.070 31.823 0.065 0.000 1.071 417 V HN 0.604 nan 8.190 nan 0.000 0.441 418 N N 1.569 120.320 118.700 0.086 0.000 2.462 418 N HA 0.363 5.105 4.740 0.004 0.000 0.242 418 N C -0.236 175.321 175.510 0.077 0.000 1.010 418 N CA -0.154 52.943 53.050 0.078 0.000 0.939 418 N CB 1.213 39.741 38.487 0.067 0.000 1.127 418 N HN 0.879 nan 8.380 nan 0.000 0.509 419 T N 3.635 118.237 114.554 0.080 0.000 2.784 419 T HA 0.146 4.499 4.350 0.004 0.000 0.291 419 T C -2.033 172.707 174.700 0.067 0.000 0.942 419 T CA -0.541 61.608 62.100 0.082 0.000 1.161 419 T CB 0.150 69.068 68.868 0.084 0.000 0.885 419 T HN 0.199 nan 8.240 nan 0.000 0.534 420 P HA 0.183 nan 4.420 nan 0.000 0.271 420 P C -1.789 175.527 177.300 0.026 0.000 1.220 420 P CA -1.360 61.779 63.100 0.067 0.000 0.768 420 P CB 0.375 32.140 31.700 0.109 0.000 0.848 421 P HA -0.183 nan 4.420 nan 0.000 0.217 421 P C 1.109 178.358 177.300 -0.085 0.000 1.148 421 P CA 1.347 64.433 63.100 -0.022 0.000 0.834 421 P CB 0.008 31.704 31.700 -0.007 0.000 0.783 422 L N -1.852 119.286 121.223 -0.142 0.000 2.127 422 L HA -0.073 4.269 4.340 0.004 0.000 0.203 422 L C 2.308 178.758 176.870 -0.699 0.000 1.080 422 L CA 0.719 55.335 54.840 -0.373 0.000 0.768 422 L CB -0.818 41.007 42.059 -0.391 0.000 0.924 422 L HN -0.186 nan 8.230 nan 0.000 0.444 423 V N 0.345 119.945 119.914 -0.523 0.000 2.324 423 V HA -0.333 3.789 4.120 0.004 0.000 0.250 423 V C 2.631 178.660 176.094 -0.108 0.000 1.060 423 V CA 1.827 63.893 62.300 -0.390 0.000 1.042 423 V CB -0.733 31.196 31.823 0.178 0.000 0.650 423 V HN 0.443 nan 8.190 nan 0.000 0.450 424 K N 0.166 120.539 120.400 -0.045 0.000 1.984 424 K HA -0.162 4.160 4.320 0.004 0.000 0.209 424 K C 2.146 178.728 176.600 -0.031 0.000 1.046 424 K CA 1.577 57.882 56.287 0.030 0.000 0.934 424 K CB -0.546 31.955 32.500 0.001 0.000 0.717 424 K HN 0.304 nan 8.250 nan 0.000 0.438 425 L N 0.338 121.490 121.223 -0.118 0.000 2.081 425 L HA -0.197 4.145 4.340 0.004 0.000 0.212 425 L C 2.285 179.084 176.870 -0.118 0.000 1.080 425 L CA 1.693 56.465 54.840 -0.114 0.000 0.754 425 L CB -1.142 40.843 42.059 -0.123 0.000 0.893 425 L HN 0.391 nan 8.230 nan 0.000 0.433 426 W N -1.172 119.846 121.300 -0.469 0.000 2.408 426 W HA -0.210 4.452 4.660 0.003 0.000 0.311 426 W C 2.478 178.791 176.519 -0.344 0.000 1.190 426 W CA 1.179 58.234 57.345 -0.482 0.000 1.321 426 W CB -0.416 28.519 29.460 -0.875 0.000 1.143 426 W HN 0.143 nan 8.180 nan 0.000 0.501 427 Y N 0.632 120.985 120.300 0.088 0.000 2.497 427 Y HA -0.190 4.362 4.550 0.003 0.000 0.292 427 Y C 2.544 178.391 175.900 -0.087 0.000 1.137 427 Y CA 1.770 59.878 58.100 0.014 0.000 1.285 427 Y CB -1.151 37.390 38.460 0.135 0.000 0.991 427 Y HN 0.185 nan 8.280 nan 0.000 0.556 428 Q N -0.100 119.709 119.800 0.015 0.000 2.167 428 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 428 Q C 1.427 177.372 176.000 -0.091 0.000 0.970 428 Q CA 0.961 56.748 55.803 -0.026 0.000 0.855 428 Q CB -0.187 28.525 28.738 -0.043 0.000 0.911 428 Q HN 0.400 nan 8.270 nan 0.000 0.438 429 L N 1.669 122.777 121.223 -0.192 0.000 2.622 429 L HA 0.065 4.407 4.340 0.004 0.000 0.233 429 L C 0.509 177.225 176.870 -0.256 0.000 1.156 429 L CA 0.926 55.614 54.840 -0.254 0.000 0.866 429 L CB -0.509 41.309 42.059 -0.402 0.000 0.980 429 L HN 0.196 nan 8.230 nan 0.000 0.448 430 E N 0.446 120.533 120.200 -0.189 0.000 2.418 430 E HA -0.054 4.298 4.350 0.004 0.000 0.261 430 E C 0.283 176.831 176.600 -0.087 0.000 1.070 430 E CA -0.075 56.246 56.400 -0.132 0.000 0.931 430 E CB 0.541 30.219 29.700 -0.036 0.000 0.954 430 E HN 0.037 nan 8.360 nan 0.000 0.439 431 K N 2.676 123.036 120.400 -0.067 0.000 2.298 431 K HA 0.062 4.384 4.320 0.004 0.000 0.280 431 K C -0.546 176.043 176.600 -0.019 0.000 1.032 431 K CA 0.098 56.359 56.287 -0.043 0.000 0.958 431 K CB 0.619 33.100 32.500 -0.033 0.000 0.978 431 K HN 0.413 nan 8.250 nan 0.000 0.472 432 E N 3.332 123.522 120.200 -0.017 0.000 2.299 432 E HA 0.348 4.700 4.350 0.004 0.000 0.260 432 E C -2.137 174.461 176.600 -0.004 0.000 0.944 432 E CA -2.064 54.332 56.400 -0.006 0.000 0.815 432 E CB 1.194 30.888 29.700 -0.009 0.000 1.252 432 E HN 0.573 nan 8.360 nan 0.000 0.418 433 P HA 0.000 nan 4.420 nan 0.000 0.216 433 P CA 0.000 63.101 63.100 0.002 0.000 0.800 433 P CB 0.000 31.704 31.700 0.006 0.000 0.726