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 1omp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.574 176.600 -0.043 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 2 I N -0.676 119.867 120.570 -0.046 0.000 2.698 2 I HA 0.740 5.104 4.170 0.323 0.000 0.307 2 I C 0.505 176.588 176.117 -0.055 0.000 1.659 2 I CA 1.321 62.585 61.300 -0.061 0.000 0.769 2 I CB -0.825 37.138 38.000 -0.062 0.000 1.928 2 I HN 2.484 nan 8.210 nan 0.000 0.550 3 E N 0.215 120.383 120.200 -0.054 0.000 3.229 3 E HA 0.340 4.884 4.350 0.323 0.000 0.354 3 E C 1.553 178.133 176.600 -0.032 0.000 1.487 3 E CA 2.827 59.199 56.400 -0.047 0.000 1.617 3 E CB -1.982 27.681 29.700 -0.061 0.000 1.768 3 E HN 3.281 nan 8.360 nan 0.000 0.497 4 E N -0.877 119.305 120.200 -0.029 0.000 7.334 4 E HA 0.488 5.032 4.350 0.323 0.000 0.208 4 E C 1.142 177.735 176.600 -0.011 0.000 0.948 4 E CA 1.219 57.607 56.400 -0.019 0.000 1.626 4 E CB -2.342 27.346 29.700 -0.019 0.000 0.908 4 E HN 2.884 nan 8.360 nan 0.000 0.271 5 G N 0.993 109.791 108.800 -0.004 0.000 2.141 5 G HA2 -0.061 4.093 3.960 0.323 0.000 0.242 5 G HA3 -0.061 4.093 3.960 0.323 0.000 0.242 5 G C 0.407 175.314 174.900 0.011 0.000 0.982 5 G CA 1.388 46.491 45.100 0.004 0.000 0.662 5 G HN 2.126 nan 8.290 nan 0.000 0.527 6 K N -1.473 118.930 120.400 0.006 0.000 2.428 6 K HA 0.876 5.390 4.320 0.323 0.000 0.279 6 K C -1.201 175.388 176.600 -0.019 0.000 1.041 6 K CA -1.349 54.943 56.287 0.008 0.000 0.887 6 K CB 1.253 33.755 32.500 0.002 0.000 1.535 6 K HN 0.223 nan 8.250 nan 0.000 0.417 7 L N 1.517 122.711 121.223 -0.047 0.000 2.410 7 L HA 0.589 5.123 4.340 0.323 0.000 0.270 7 L C -1.301 175.507 176.870 -0.103 0.000 0.983 7 L CA -1.266 53.503 54.840 -0.119 0.000 0.822 7 L CB 2.213 44.126 42.059 -0.244 0.000 1.285 7 L HN 0.538 nan 8.230 nan 0.000 0.409 8 V N 5.138 124.995 119.914 -0.095 0.000 2.487 8 V HA 0.640 4.954 4.120 0.323 0.000 0.298 8 V C -0.714 175.352 176.094 -0.046 0.000 1.028 8 V CA -0.200 62.074 62.300 -0.044 0.000 0.860 8 V CB 1.792 33.610 31.823 -0.009 0.000 0.991 8 V HN 0.602 nan 8.190 nan 0.000 0.427 9 I N 6.080 126.696 120.570 0.078 0.000 2.569 9 I HA 0.535 4.899 4.170 0.323 0.000 0.296 9 I C -1.298 175.106 176.117 0.479 0.000 1.028 9 I CA -0.472 60.950 61.300 0.202 0.000 1.082 9 I CB 2.282 40.404 38.000 0.204 0.000 1.264 9 I HN 0.557 nan 8.210 nan 0.000 0.429 10 W N 6.649 128.063 121.300 0.191 0.000 2.532 10 W HA 0.721 5.572 4.660 0.319 0.000 0.321 10 W C -0.612 176.097 176.519 0.317 0.000 1.037 10 W CA -0.952 56.507 57.345 0.190 0.000 1.220 10 W CB 1.479 31.023 29.460 0.141 0.000 1.361 10 W HN 0.198 nan 8.180 nan 0.000 0.468 11 I N 3.239 124.056 120.570 0.410 0.000 2.913 11 I HA 0.324 4.688 4.170 0.323 0.000 0.302 11 I C -0.318 175.946 176.117 0.246 0.000 1.246 11 I CA -0.822 60.676 61.300 0.329 0.000 1.010 11 I CB 1.697 39.744 38.000 0.078 0.000 1.259 11 I HN 0.185 nan 8.210 nan 0.000 0.434 12 N N 3.296 122.153 118.700 0.262 0.000 2.479 12 N HA 0.170 5.104 4.740 0.323 0.000 0.257 12 N C 1.038 176.614 175.510 0.109 0.000 1.232 12 N CA 1.036 54.212 53.050 0.209 0.000 0.920 12 N CB 1.600 40.172 38.487 0.143 0.000 1.105 12 N HN 0.784 nan 8.380 nan 0.000 0.444 13 G N 1.133 109.979 108.800 0.077 0.000 2.479 13 G HA2 -0.252 3.902 3.960 0.323 0.000 0.220 13 G HA3 -0.252 3.902 3.960 0.323 0.000 0.220 13 G C 0.732 175.712 174.900 0.134 0.000 1.115 13 G CA 1.000 46.096 45.100 -0.007 0.000 0.757 13 G HN 0.805 nan 8.290 nan 0.000 0.560 14 D N -0.389 120.060 120.400 0.082 0.000 2.328 14 D HA 0.065 4.899 4.640 0.323 0.000 0.226 14 D C 0.680 176.990 176.300 0.017 0.000 1.066 14 D CA 0.165 54.189 54.000 0.040 0.000 0.861 14 D CB 0.141 40.940 40.800 -0.002 0.000 0.912 14 D HN 0.077 nan 8.370 nan 0.000 0.521 15 K N -0.407 120.025 120.400 0.054 0.000 2.306 15 K HA 0.537 5.051 4.320 0.323 0.000 0.236 15 K C 0.583 177.159 176.600 -0.042 0.000 1.013 15 K CA -0.942 55.348 56.287 0.005 0.000 0.857 15 K CB 1.382 33.880 32.500 -0.004 0.000 1.214 15 K HN -0.024 nan 8.250 nan 0.000 0.449 16 G N 1.841 110.581 108.800 -0.099 0.000 3.102 16 G HA2 0.071 4.226 3.960 0.323 0.000 0.264 16 G HA3 0.071 4.226 3.960 0.323 0.000 0.264 16 G C 0.629 175.428 174.900 -0.168 0.000 0.788 16 G CA -0.113 44.876 45.100 -0.184 0.000 2.029 16 G HN 0.607 nan 8.290 nan 0.000 0.608 17 Y N -0.937 119.295 120.300 -0.114 0.000 2.571 17 Y HA 0.063 4.804 4.550 0.320 0.000 0.294 17 Y C 1.824 177.701 175.900 -0.039 0.000 1.141 17 Y CA 0.446 58.492 58.100 -0.089 0.000 1.308 17 Y CB -0.408 37.990 38.460 -0.103 0.000 1.002 17 Y HN 0.362 nan 8.280 nan 0.000 0.551 18 N N 0.539 119.050 118.700 -0.315 0.000 2.290 18 N HA 0.027 4.961 4.740 0.323 0.000 0.179 18 N C 2.140 177.618 175.510 -0.054 0.000 1.016 18 N CA 0.815 53.776 53.050 -0.147 0.000 0.871 18 N CB -0.316 38.028 38.487 -0.237 0.000 0.987 18 N HN 0.506 nan 8.380 nan 0.000 0.431 19 G N 0.918 109.668 108.800 -0.083 0.000 2.403 19 G HA2 -0.167 3.987 3.960 0.323 0.000 0.216 19 G HA3 -0.167 3.987 3.960 0.323 0.000 0.216 19 G C 1.422 176.334 174.900 0.020 0.000 1.154 19 G CA 0.271 45.354 45.100 -0.029 0.000 0.784 19 G HN 0.129 nan 8.290 nan 0.000 0.538 20 L N 1.391 122.628 121.223 0.023 0.000 2.093 20 L HA 0.198 4.732 4.340 0.323 0.000 0.208 20 L C 2.998 179.963 176.870 0.157 0.000 1.085 20 L CA 1.959 56.852 54.840 0.088 0.000 0.755 20 L CB -0.554 41.517 42.059 0.020 0.000 0.904 20 L HN 0.216 nan 8.230 nan 0.000 0.435 21 A N -1.167 121.731 122.820 0.131 0.000 2.019 21 A HA -0.150 4.364 4.320 0.323 0.000 0.219 21 A C 2.122 179.786 177.584 0.134 0.000 1.164 21 A CA 1.500 53.620 52.037 0.137 0.000 0.644 21 A CB -0.449 18.632 19.000 0.135 0.000 0.805 21 A HN 0.510 nan 8.150 nan 0.000 0.449 22 E N -0.340 119.928 120.200 0.113 0.000 2.216 22 E HA -0.040 4.505 4.350 0.323 0.000 0.192 22 E C 2.074 178.762 176.600 0.147 0.000 0.988 22 E CA 0.935 57.398 56.400 0.106 0.000 0.834 22 E CB -0.232 29.506 29.700 0.064 0.000 0.772 22 E HN 0.415 nan 8.360 nan 0.000 0.479 23 V N 0.565 120.586 119.914 0.179 0.000 2.548 23 V HA -0.106 4.208 4.120 0.323 0.000 0.249 23 V C 2.325 178.656 176.094 0.394 0.000 1.055 23 V CA 1.743 64.179 62.300 0.227 0.000 1.065 23 V CB -0.733 31.178 31.823 0.147 0.000 0.681 23 V HN 0.278 nan 8.190 nan 0.000 0.462 24 G N 0.028 109.069 108.800 0.401 0.000 2.422 24 G HA2 -0.286 3.868 3.960 0.323 0.000 0.218 24 G HA3 -0.286 3.868 3.960 0.323 0.000 0.218 24 G C 1.593 176.664 174.900 0.285 0.000 1.140 24 G CA 1.059 46.380 45.100 0.368 0.000 0.775 24 G HN 0.470 nan 8.290 nan 0.000 0.545 25 K N 0.971 121.500 120.400 0.216 0.000 2.103 25 K HA -0.012 4.502 4.320 0.323 0.000 0.204 25 K C 2.302 179.010 176.600 0.181 0.000 1.052 25 K CA 1.382 57.767 56.287 0.162 0.000 0.945 25 K CB -0.179 32.392 32.500 0.118 0.000 0.722 25 K HN 0.186 nan 8.250 nan 0.000 0.443 26 K N -0.072 120.465 120.400 0.228 0.000 2.057 26 K HA -0.112 4.402 4.320 0.323 0.000 0.207 26 K C 1.915 178.727 176.600 0.353 0.000 1.049 26 K CA 1.533 57.977 56.287 0.262 0.000 0.931 26 K CB -0.782 31.884 32.500 0.276 0.000 0.714 26 K HN 0.199 nan 8.250 nan 0.000 0.440 27 F N 1.808 121.871 119.950 0.189 0.000 2.113 27 F HA -0.050 4.673 4.527 0.326 0.000 0.297 27 F C 2.122 177.916 175.800 -0.011 0.000 1.103 27 F CA 2.046 60.006 58.000 -0.067 0.000 1.248 27 F CB -0.380 38.514 39.000 -0.177 0.000 0.999 27 F HN 0.342 nan 8.300 nan 0.000 0.475 28 E N 0.059 120.329 120.200 0.116 0.000 2.333 28 E HA -0.241 4.303 4.350 0.323 0.000 0.198 28 E C 2.023 178.606 176.600 -0.028 0.000 1.007 28 E CA 1.080 57.486 56.400 0.011 0.000 0.845 28 E CB -0.072 29.674 29.700 0.076 0.000 0.766 28 E HN 0.426 nan 8.360 nan 0.000 0.507 29 K N 0.193 120.603 120.400 0.017 0.000 2.044 29 K HA -0.077 4.437 4.320 0.323 0.000 0.204 29 K C 0.933 177.527 176.600 -0.010 0.000 1.049 29 K CA 1.539 57.839 56.287 0.023 0.000 0.945 29 K CB 0.333 32.873 32.500 0.068 0.000 0.724 29 K HN 0.162 nan 8.250 nan 0.000 0.440 30 D N -1.004 119.385 120.400 -0.017 0.000 2.325 30 D HA 0.015 4.849 4.640 0.323 0.000 0.225 30 D C 0.576 176.790 176.300 -0.144 0.000 1.096 30 D CA 0.435 54.417 54.000 -0.030 0.000 0.844 30 D CB 1.020 41.860 40.800 0.067 0.000 0.925 30 D HN 0.080 nan 8.370 nan 0.000 0.513 31 T N -1.624 112.781 114.554 -0.248 0.000 3.168 31 T HA 0.318 4.862 4.350 0.323 0.000 0.261 31 T C 1.467 176.043 174.700 -0.206 0.000 0.931 31 T CA 0.445 62.347 62.100 -0.330 0.000 0.949 31 T CB 1.253 69.630 68.868 -0.818 0.000 1.229 31 T HN 0.214 nan 8.240 nan 0.000 0.504 32 G N 1.629 110.332 108.800 -0.163 0.000 2.195 32 G HA2 -0.186 3.968 3.960 0.323 0.000 0.246 32 G HA3 -0.186 3.968 3.960 0.323 0.000 0.246 32 G C 0.048 174.911 174.900 -0.062 0.000 0.984 32 G CA -0.228 44.823 45.100 -0.082 0.000 0.633 32 G HN 0.459 nan 8.290 nan 0.000 0.525 33 I N 2.439 122.948 120.570 -0.102 0.000 2.396 33 I HA 0.236 4.600 4.170 0.323 0.000 0.289 33 I C 1.034 177.190 176.117 0.064 0.000 1.056 33 I CA -0.565 60.731 61.300 -0.007 0.000 1.365 33 I CB 0.807 38.834 38.000 0.046 0.000 1.407 33 I HN 0.336 nan 8.210 nan 0.000 0.509 34 K N 5.875 126.307 120.400 0.053 0.000 2.276 34 K HA 0.539 5.053 4.320 0.323 0.000 0.283 34 K C -0.758 175.872 176.600 0.049 0.000 1.044 34 K CA -0.640 55.681 56.287 0.057 0.000 0.944 34 K CB 1.081 33.602 32.500 0.034 0.000 1.012 34 K HN 0.238 nan 8.250 nan 0.000 0.472 35 V N 2.551 122.488 119.914 0.040 0.000 2.547 35 V HA 0.293 4.607 4.120 0.323 0.000 0.299 35 V C -0.342 175.745 176.094 -0.012 0.000 1.040 35 V CA -0.697 61.570 62.300 -0.055 0.000 0.913 35 V CB 1.839 33.559 31.823 -0.172 0.000 0.992 35 V HN 0.905 nan 8.190 nan 0.000 0.449 36 T N 3.564 118.110 114.554 -0.014 0.000 2.847 36 T HA 0.544 5.088 4.350 0.323 0.000 0.291 36 T C -0.517 174.229 174.700 0.076 0.000 0.998 36 T CA -0.387 61.737 62.100 0.041 0.000 0.967 36 T CB 1.452 70.349 68.868 0.049 0.000 0.954 36 T HN 0.337 nan 8.240 nan 0.000 0.441 37 V N 4.405 124.384 119.914 0.108 0.000 2.435 37 V HA 0.564 4.878 4.120 0.323 0.000 0.290 37 V C -0.033 176.153 176.094 0.154 0.000 1.030 37 V CA -0.762 61.633 62.300 0.157 0.000 0.881 37 V CB 1.417 33.345 31.823 0.174 0.000 0.983 37 V HN 0.906 nan 8.190 nan 0.000 0.445 38 E N 3.209 123.507 120.200 0.163 0.000 2.393 38 E HA 0.621 5.165 4.350 0.323 0.000 0.273 38 E C -1.457 175.089 176.600 -0.089 0.000 0.918 38 E CA -0.923 55.468 56.400 -0.015 0.000 0.773 38 E CB 2.354 32.028 29.700 -0.044 0.000 1.275 38 E HN 0.989 nan 8.360 nan 0.000 0.451 39 H N -1.586 117.282 119.070 -0.337 0.000 2.439 39 H HA 0.345 5.095 4.556 0.323 0.000 0.228 39 H C -2.735 172.381 175.328 -0.353 0.000 1.423 39 H CA -1.965 53.873 56.048 -0.350 0.000 1.386 39 H CB -0.010 29.466 29.762 -0.477 0.000 1.641 39 H HN 0.217 nan 8.280 nan 0.000 0.508 40 P HA 0.023 nan 4.420 nan 0.000 0.272 40 P C -0.083 177.025 177.300 -0.320 0.000 1.230 40 P CA -0.228 62.556 63.100 -0.527 0.000 0.788 40 P CB 1.350 32.564 31.700 -0.811 0.000 0.949 41 D N 2.103 122.363 120.400 -0.233 0.000 2.424 41 D HA -0.033 4.801 4.640 0.323 0.000 0.244 41 D C 0.368 176.591 176.300 -0.129 0.000 1.134 41 D CA 0.244 54.167 54.000 -0.129 0.000 0.881 41 D CB 0.399 41.138 40.800 -0.102 0.000 1.191 41 D HN 0.208 nan 8.370 nan 0.000 0.445 42 K N 2.411 122.767 120.400 -0.073 0.000 3.177 42 K HA -0.200 4.314 4.320 0.323 0.000 0.266 42 K C 1.236 177.749 176.600 -0.145 0.000 0.937 42 K CA 0.264 56.499 56.287 -0.087 0.000 0.702 42 K CB -2.092 30.366 32.500 -0.070 0.000 1.365 42 K HN 0.495 nan 8.250 nan 0.000 0.466 43 L N -0.507 120.610 121.223 -0.178 0.000 2.191 43 L HA -0.090 4.444 4.340 0.323 0.000 0.212 43 L C 2.051 178.876 176.870 -0.074 0.000 1.103 43 L CA 2.003 56.734 54.840 -0.181 0.000 0.769 43 L CB -0.406 41.510 42.059 -0.238 0.000 0.908 43 L HN 0.320 nan 8.230 nan 0.000 0.438 44 E N 0.158 120.130 120.200 -0.380 0.000 2.427 44 E HA -0.200 4.344 4.350 0.323 0.000 0.196 44 E C 1.401 177.953 176.600 -0.081 0.000 1.028 44 E CA 1.018 57.160 56.400 -0.430 0.000 0.864 44 E CB -0.071 28.842 29.700 -1.312 0.000 0.813 44 E HN 0.638 nan 8.360 nan 0.000 0.514 45 E N 1.156 121.306 120.200 -0.083 0.000 2.127 45 E HA 0.107 4.651 4.350 0.323 0.000 0.191 45 E C 1.781 178.396 176.600 0.024 0.000 0.964 45 E CA 0.868 57.258 56.400 -0.017 0.000 0.832 45 E CB 0.132 29.806 29.700 -0.042 0.000 0.790 45 E HN 0.198 nan 8.360 nan 0.000 0.465 46 K N -0.383 120.040 120.400 0.039 0.000 2.097 46 K HA -0.073 4.441 4.320 0.323 0.000 0.205 46 K C 1.880 178.591 176.600 0.184 0.000 1.050 46 K CA 0.789 57.133 56.287 0.094 0.000 0.938 46 K CB -0.211 32.337 32.500 0.081 0.000 0.718 46 K HN 0.052 nan 8.250 nan 0.000 0.442 47 F N 2.822 122.831 119.950 0.097 0.000 2.025 47 F HA -0.190 4.534 4.527 0.329 0.000 0.297 47 F C -1.208 174.448 175.800 -0.239 0.000 1.132 47 F CA 1.381 59.343 58.000 -0.064 0.000 1.191 47 F CB -1.137 37.707 39.000 -0.260 0.000 0.963 47 F HN -0.010 nan 8.300 nan 0.000 0.481 48 P HA -0.208 nan 4.420 nan 0.000 0.217 48 P C 1.331 178.459 177.300 -0.287 0.000 1.148 48 P CA 1.929 64.826 63.100 -0.339 0.000 0.828 48 P CB -0.141 31.521 31.700 -0.064 0.000 0.783 49 Q N -0.393 119.298 119.800 -0.183 0.000 1.990 49 Q HA -0.103 4.431 4.340 0.323 0.000 0.200 49 Q C 2.248 178.141 176.000 -0.178 0.000 0.980 49 Q CA 1.848 57.569 55.803 -0.136 0.000 0.832 49 Q CB -1.201 27.497 28.738 -0.067 0.000 0.897 49 Q HN 0.225 nan 8.270 nan 0.000 0.427 50 V N -2.101 117.699 119.914 -0.191 0.000 2.453 50 V HA -0.037 4.277 4.120 0.323 0.000 0.247 50 V C 2.002 177.893 176.094 -0.338 0.000 1.048 50 V CA 1.587 63.765 62.300 -0.203 0.000 1.049 50 V CB -1.147 30.611 31.823 -0.108 0.000 0.672 50 V HN 0.285 nan 8.190 nan 0.000 0.457 51 A N 0.825 123.301 122.820 -0.573 0.000 1.930 51 A HA 0.180 4.694 4.320 0.323 0.000 0.217 51 A C 2.465 179.803 177.584 -0.410 0.000 1.175 51 A CA 1.893 53.532 52.037 -0.664 0.000 0.627 51 A CB -1.030 17.228 19.000 -1.237 0.000 0.815 51 A HN 0.995 nan 8.150 nan 0.000 0.443 52 A N -0.358 122.255 122.820 -0.345 0.000 2.076 52 A HA -0.061 4.453 4.320 0.323 0.000 0.220 52 A C 2.100 179.583 177.584 -0.167 0.000 1.160 52 A CA 2.143 54.048 52.037 -0.220 0.000 0.653 52 A CB -0.939 17.957 19.000 -0.173 0.000 0.801 52 A HN 0.841 nan 8.150 nan 0.000 0.455 53 T N -4.699 109.752 114.554 -0.172 0.000 3.176 53 T HA 0.429 4.973 4.350 0.323 0.000 0.263 53 T C 1.060 175.681 174.700 -0.131 0.000 1.021 53 T CA 0.936 62.959 62.100 -0.129 0.000 0.905 53 T CB -0.280 68.526 68.868 -0.104 0.000 1.057 53 T HN 1.694 nan 8.240 nan 0.000 0.558 54 G N 1.035 109.738 108.800 -0.161 0.000 2.221 54 G HA2 -0.177 3.977 3.960 0.323 0.000 0.265 54 G HA3 -0.177 3.977 3.960 0.323 0.000 0.265 54 G C -0.384 174.422 174.900 -0.156 0.000 1.041 54 G CA 0.226 45.235 45.100 -0.152 0.000 0.807 54 G HN 0.602 nan 8.290 nan 0.000 0.502 55 D N -0.824 119.461 120.400 -0.193 0.000 2.650 55 D HA 0.764 5.598 4.640 0.323 0.000 0.255 55 D C 0.949 177.083 176.300 -0.276 0.000 1.135 55 D CA 1.037 54.926 54.000 -0.184 0.000 1.099 55 D CB 1.157 41.877 40.800 -0.133 0.000 1.273 55 D HN 1.342 nan 8.370 nan 0.000 0.628 56 G N 0.025 108.654 108.800 -0.284 0.000 2.582 56 G HA2 -0.054 4.100 3.960 0.323 0.000 0.222 56 G HA3 -0.054 4.100 3.960 0.323 0.000 0.222 56 G C -2.710 171.869 174.900 -0.535 0.000 1.311 56 G CA -0.611 44.184 45.100 -0.508 0.000 0.915 56 G HN 0.476 nan 8.290 nan 0.000 0.528 57 P HA 0.377 nan 4.420 nan 0.000 0.281 57 P C -0.028 177.089 177.300 -0.304 0.000 1.264 57 P CA -0.267 62.458 63.100 -0.625 0.000 0.824 57 P CB 1.155 32.213 31.700 -1.069 0.000 1.092 58 D N 0.045 120.323 120.400 -0.203 0.000 2.144 58 D HA -0.027 4.807 4.640 0.323 0.000 0.200 58 D C 0.875 177.111 176.300 -0.106 0.000 0.978 58 D CA 1.576 55.499 54.000 -0.128 0.000 0.833 58 D CB 0.291 41.024 40.800 -0.111 0.000 0.961 58 D HN 0.373 nan 8.370 nan 0.000 0.470 59 I N -1.154 119.347 120.570 -0.116 0.000 2.686 59 I HA 0.458 4.822 4.170 0.323 0.000 0.295 59 I C -1.736 174.349 176.117 -0.053 0.000 1.114 59 I CA -0.987 60.258 61.300 -0.092 0.000 1.038 59 I CB 2.725 40.686 38.000 -0.064 0.000 1.238 59 I HN -0.274 nan 8.210 nan 0.000 0.420 60 I N 6.317 126.814 120.570 -0.121 0.000 2.545 60 I HA 0.612 4.976 4.170 0.323 0.000 0.292 60 I C -1.844 174.364 176.117 0.152 0.000 1.040 60 I CA -0.244 61.065 61.300 0.014 0.000 1.068 60 I CB 1.652 39.380 38.000 -0.454 0.000 1.251 60 I HN 0.537 nan 8.210 nan 0.000 0.424 61 F N 7.263 127.428 119.950 0.358 0.000 2.444 61 F HA 0.607 5.322 4.527 0.313 0.000 0.342 61 F C -0.609 175.490 175.800 0.499 0.000 1.121 61 F CA -0.104 58.120 58.000 0.374 0.000 0.997 61 F CB 1.372 40.529 39.000 0.262 0.000 1.130 61 F HN 0.406 nan 8.300 nan 0.000 0.454 62 W N 1.881 123.327 121.300 0.244 0.000 3.057 62 W HA 0.599 5.471 4.660 0.354 0.000 0.328 62 W C -1.290 175.107 176.519 -0.203 0.000 1.232 62 W CA -1.323 56.066 57.345 0.075 0.000 1.187 62 W CB 1.533 31.119 29.460 0.211 0.000 1.417 62 W HN 0.631 nan 8.180 nan 0.000 0.569 63 A N 1.415 123.976 122.820 -0.431 0.000 2.531 63 A HA 0.012 4.526 4.320 0.323 0.000 0.236 63 A C 1.056 178.456 177.584 -0.306 0.000 1.062 63 A CA 1.251 53.113 52.037 -0.292 0.000 0.760 63 A CB -0.133 18.678 19.000 -0.316 0.000 0.995 63 A HN 0.849 nan 8.150 nan 0.000 0.501 64 H N 0.896 119.760 119.070 -0.343 0.000 2.422 64 H HA -0.191 4.518 4.556 0.255 0.000 0.298 64 H C 1.347 176.593 175.328 -0.138 0.000 1.098 64 H CA 1.605 57.438 56.048 -0.358 0.000 1.315 64 H CB -0.089 29.581 29.762 -0.154 0.000 1.382 64 H HN 0.754 nan 8.280 nan 0.000 0.523 65 D N 0.753 120.654 120.400 -0.831 0.000 2.182 65 D HA -0.228 4.606 4.640 0.323 0.000 0.201 65 D C 2.129 178.307 176.300 -0.203 0.000 0.986 65 D CA 1.104 54.798 54.000 -0.511 0.000 0.847 65 D CB -0.369 40.144 40.800 -0.478 0.000 0.942 65 D HN 0.301 nan 8.370 nan 0.000 0.467 66 R N -0.622 119.789 120.500 -0.149 0.000 2.189 66 R HA 0.029 4.563 4.340 0.323 0.000 0.218 66 R C 1.915 178.006 176.300 -0.349 0.000 1.074 66 R CA 0.376 56.341 56.100 -0.225 0.000 0.991 66 R CB -0.760 29.424 30.300 -0.193 0.000 0.883 66 R HN 0.124 nan 8.270 nan 0.000 0.457 67 F N -0.801 118.931 119.950 -0.364 0.000 2.293 67 F HA 0.136 4.875 4.527 0.353 0.000 0.300 67 F C 2.239 177.899 175.800 -0.233 0.000 1.086 67 F CA 1.014 58.878 58.000 -0.228 0.000 1.375 67 F CB -1.125 37.877 39.000 0.003 0.000 1.045 67 F HN 0.164 nan 8.300 nan 0.000 0.516 68 G N -0.095 108.668 108.800 -0.062 0.000 2.421 68 G HA2 -0.193 3.961 3.960 0.323 0.000 0.216 68 G HA3 -0.193 3.961 3.960 0.323 0.000 0.216 68 G C 2.090 176.713 174.900 -0.462 0.000 1.171 68 G CA 0.886 45.802 45.100 -0.307 0.000 0.775 68 G HN 0.481 nan 8.290 nan 0.000 0.543 69 G N -0.412 108.259 108.800 -0.215 0.000 2.408 69 G HA2 -0.143 4.011 3.960 0.323 0.000 0.217 69 G HA3 -0.143 4.011 3.960 0.323 0.000 0.217 69 G C 1.650 176.559 174.900 0.015 0.000 1.150 69 G CA 0.924 45.965 45.100 -0.098 0.000 0.776 69 G HN 0.351 nan 8.290 nan 0.000 0.542 70 Y N 1.300 121.546 120.300 -0.089 0.000 2.145 70 Y HA 0.044 4.793 4.550 0.332 0.000 0.286 70 Y C 3.144 178.965 175.900 -0.131 0.000 1.145 70 Y CA 0.167 58.231 58.100 -0.060 0.000 1.148 70 Y CB -1.205 37.234 38.460 -0.035 0.000 0.981 70 Y HN 0.265 nan 8.280 nan 0.000 0.507 71 A N -0.210 122.563 122.820 -0.078 0.000 1.933 71 A HA -0.256 4.259 4.320 0.323 0.000 0.218 71 A C 2.294 179.795 177.584 -0.138 0.000 1.175 71 A CA 1.763 53.695 52.037 -0.176 0.000 0.628 71 A CB -0.852 17.927 19.000 -0.369 0.000 0.814 71 A HN 0.521 nan 8.150 nan 0.000 0.444 72 Q N -0.252 119.398 119.800 -0.249 0.000 2.061 72 Q HA -0.141 4.393 4.340 0.323 0.000 0.204 72 Q C 1.723 177.748 176.000 0.043 0.000 0.984 72 Q CA 1.829 57.640 55.803 0.013 0.000 0.846 72 Q CB -0.124 28.630 28.738 0.027 0.000 0.902 72 Q HN 0.599 nan 8.270 nan 0.000 0.421 73 S N -0.780 114.928 115.700 0.012 0.000 2.650 73 S HA 0.130 4.794 4.470 0.323 0.000 0.219 73 S C 0.753 175.344 174.600 -0.015 0.000 0.960 73 S CA 0.524 58.725 58.200 0.003 0.000 0.925 73 S CB 0.324 63.518 63.200 -0.010 0.000 0.775 73 S HN 0.672 nan 8.310 nan 0.000 0.525 74 G N 1.546 110.345 108.800 -0.001 0.000 2.273 74 G HA2 -0.251 3.903 3.960 0.323 0.000 0.280 74 G HA3 -0.251 3.903 3.960 0.323 0.000 0.280 74 G C 0.474 175.352 174.900 -0.037 0.000 1.047 74 G CA 0.327 45.424 45.100 -0.005 0.000 0.869 74 G HN 0.547 nan 8.290 nan 0.000 0.502 75 L N -1.389 119.808 121.223 -0.043 0.000 2.492 75 L HA 0.329 4.863 4.340 0.323 0.000 0.223 75 L C 1.361 178.222 176.870 -0.016 0.000 1.132 75 L CA 0.451 55.240 54.840 -0.085 0.000 0.850 75 L CB -0.054 41.916 42.059 -0.148 0.000 0.966 75 L HN 0.255 nan 8.230 nan 0.000 0.454 76 L N 0.035 121.252 121.223 -0.009 0.000 2.329 76 L HA 0.584 5.118 4.340 0.323 0.000 0.279 76 L C 0.209 177.073 176.870 -0.011 0.000 1.014 76 L CA -0.640 54.184 54.840 -0.026 0.000 0.814 76 L CB 1.782 43.794 42.059 -0.078 0.000 1.257 76 L HN -0.103 nan 8.230 nan 0.000 0.424 77 A N 2.248 125.060 122.820 -0.013 0.000 2.371 77 A HA 0.225 4.739 4.320 0.323 0.000 0.257 77 A C 0.018 177.606 177.584 0.006 0.000 1.089 77 A CA -0.266 51.770 52.037 -0.002 0.000 0.794 77 A CB 0.418 19.417 19.000 -0.001 0.000 1.029 77 A HN 0.800 nan 8.150 nan 0.000 0.488 78 E N 0.923 121.129 120.200 0.010 0.000 2.360 78 E HA 0.380 4.924 4.350 0.323 0.000 0.269 78 E C -0.439 176.154 176.600 -0.012 0.000 1.022 78 E CA -0.305 56.101 56.400 0.010 0.000 0.887 78 E CB 0.361 30.069 29.700 0.012 0.000 0.990 78 E HN 0.562 nan 8.360 nan 0.000 0.426 79 I N 0.762 121.306 120.570 -0.042 0.000 2.648 79 I HA 0.502 4.866 4.170 0.323 0.000 0.304 79 I C -0.393 175.667 176.117 -0.094 0.000 1.009 79 I CA -0.639 60.605 61.300 -0.094 0.000 1.114 79 I CB 2.253 40.090 38.000 -0.271 0.000 1.293 79 I HN 0.390 nan 8.210 nan 0.000 0.449 80 T N 1.400 115.910 114.554 -0.073 0.000 3.542 80 T HA 0.465 5.009 4.350 0.323 0.000 0.276 80 T C -2.495 172.174 174.700 -0.052 0.000 1.412 80 T CA -1.156 60.903 62.100 -0.068 0.000 1.664 80 T CB -0.153 68.694 68.868 -0.036 0.000 0.863 80 T HN 0.547 nan 8.240 nan 0.000 0.661 81 P HA 0.241 nan 4.420 nan 0.000 0.271 81 P C -0.146 177.151 177.300 -0.004 0.000 1.218 81 P CA -0.058 63.048 63.100 0.010 0.000 0.780 81 P CB 0.901 32.695 31.700 0.156 0.000 0.901 82 D N 1.676 122.110 120.400 0.056 0.000 2.383 82 D HA 0.045 4.879 4.640 0.323 0.000 0.248 82 D C 0.936 177.259 176.300 0.038 0.000 1.170 82 D CA -0.491 53.527 54.000 0.030 0.000 0.977 82 D CB 1.179 42.002 40.800 0.039 0.000 1.120 82 D HN 0.125 nan 8.370 nan 0.000 0.481 83 K N 0.439 120.837 120.400 -0.003 0.000 2.077 83 K HA -0.237 4.277 4.320 0.323 0.000 0.213 83 K C 1.906 178.518 176.600 0.019 0.000 1.051 83 K CA 1.910 58.185 56.287 -0.019 0.000 0.929 83 K CB -0.705 31.785 32.500 -0.015 0.000 0.715 83 K HN 0.630 nan 8.250 nan 0.000 0.451 84 A N 0.309 123.164 122.820 0.057 0.000 1.902 84 A HA -0.182 4.332 4.320 0.323 0.000 0.217 84 A C 2.045 179.701 177.584 0.119 0.000 1.181 84 A CA 1.440 53.522 52.037 0.075 0.000 0.623 84 A CB -0.672 18.378 19.000 0.082 0.000 0.818 84 A HN 0.415 nan 8.150 nan 0.000 0.443 85 F N 0.418 120.399 119.950 0.052 0.000 2.206 85 F HA -0.110 4.610 4.527 0.321 0.000 0.298 85 F C 2.408 178.322 175.800 0.190 0.000 1.090 85 F CA 1.896 59.966 58.000 0.117 0.000 1.323 85 F CB -0.288 38.802 39.000 0.150 0.000 1.028 85 F HN 0.279 nan 8.300 nan 0.000 0.492 86 Q N -0.105 119.783 119.800 0.146 0.000 2.170 86 Q HA -0.214 4.320 4.340 0.323 0.000 0.203 86 Q C 1.340 177.442 176.000 0.170 0.000 0.976 86 Q CA 1.694 57.533 55.803 0.059 0.000 0.858 86 Q CB -0.222 28.310 28.738 -0.343 0.000 0.907 86 Q HN 0.377 nan 8.270 nan 0.000 0.433 87 D N -0.108 120.316 120.400 0.041 0.000 2.363 87 D HA -0.069 4.765 4.640 0.323 0.000 0.220 87 D C 1.170 177.440 176.300 -0.051 0.000 0.994 87 D CA 0.646 54.656 54.000 0.017 0.000 0.890 87 D CB 0.152 40.954 40.800 0.004 0.000 0.906 87 D HN 0.113 nan 8.370 nan 0.000 0.530 88 K N -0.092 120.234 120.400 -0.123 0.000 2.366 88 K HA 0.079 4.593 4.320 0.323 0.000 0.198 88 K C 0.728 177.175 176.600 -0.255 0.000 1.044 88 K CA 0.400 56.558 56.287 -0.215 0.000 0.973 88 K CB 0.681 32.984 32.500 -0.328 0.000 0.767 88 K HN 0.221 nan 8.250 nan 0.000 0.475 89 L N 0.120 121.227 121.223 -0.194 0.000 2.319 89 L HA 0.364 4.898 4.340 0.323 0.000 0.267 89 L C -0.206 176.524 176.870 -0.234 0.000 1.011 89 L CA -1.443 53.236 54.840 -0.268 0.000 0.818 89 L CB 0.448 42.289 42.059 -0.364 0.000 1.316 89 L HN -0.126 nan 8.230 nan 0.000 0.432 90 Y N 1.400 121.602 120.300 -0.163 0.000 2.632 90 Y HA 0.012 4.761 4.550 0.332 0.000 0.329 90 Y C -1.407 174.415 175.900 -0.129 0.000 1.174 90 Y CA -0.914 57.133 58.100 -0.089 0.000 1.469 90 Y CB 0.005 38.400 38.460 -0.108 0.000 1.242 90 Y HN 0.437 nan 8.280 nan 0.000 0.540 91 P HA -0.271 nan 4.420 nan 0.000 0.216 91 P C 1.531 178.958 177.300 0.213 0.000 1.153 91 P CA 1.793 65.058 63.100 0.275 0.000 0.858 91 P CB -0.152 31.699 31.700 0.253 0.000 0.789 92 F N 0.126 120.156 119.950 0.134 0.000 2.250 92 F HA -0.168 4.532 4.527 0.288 0.000 0.301 92 F C 1.814 177.620 175.800 0.009 0.000 1.077 92 F CA 1.689 59.724 58.000 0.059 0.000 1.348 92 F CB -2.186 36.829 39.000 0.025 0.000 1.040 92 F HN -0.077 nan 8.300 nan 0.000 0.509 93 T N -3.483 110.566 114.554 -0.842 0.000 2.951 93 T HA -0.186 4.358 4.350 0.323 0.000 0.268 93 T C 1.537 175.995 174.700 -0.403 0.000 1.073 93 T CA 1.040 62.681 62.100 -0.766 0.000 1.134 93 T CB -1.210 67.153 68.868 -0.842 0.000 0.884 93 T HN 0.604 nan 8.240 nan 0.000 0.479 94 W N 1.908 123.133 121.300 -0.126 0.000 2.425 94 W HA 0.090 4.954 4.660 0.339 0.000 0.277 94 W C 1.883 178.404 176.519 0.002 0.000 1.231 94 W CA 0.032 57.359 57.345 -0.030 0.000 1.248 94 W CB -0.040 29.422 29.460 0.003 0.000 1.117 94 W HN 0.220 nan 8.180 nan 0.000 0.568 95 D N 0.036 120.543 120.400 0.178 0.000 2.219 95 D HA -0.114 4.720 4.640 0.323 0.000 0.205 95 D C 2.128 178.460 176.300 0.053 0.000 0.970 95 D CA 1.419 55.483 54.000 0.107 0.000 0.851 95 D CB -0.437 40.342 40.800 -0.035 0.000 0.943 95 D HN 0.166 nan 8.370 nan 0.000 0.488 96 A N 0.495 123.299 122.820 -0.025 0.000 2.067 96 A HA -0.029 4.485 4.320 0.323 0.000 0.217 96 A C 1.911 179.566 177.584 0.118 0.000 1.156 96 A CA 0.861 52.829 52.037 -0.115 0.000 0.683 96 A CB -0.001 18.683 19.000 -0.527 0.000 0.808 96 A HN 0.205 nan 8.150 nan 0.000 0.455 97 V N -3.288 116.724 119.914 0.163 0.000 3.121 97 V HA 0.440 4.754 4.120 0.323 0.000 0.344 97 V C 0.257 176.531 176.094 0.299 0.000 1.390 97 V CA -0.504 61.949 62.300 0.255 0.000 1.177 97 V CB -0.772 31.184 31.823 0.221 0.000 1.163 97 V HN 0.327 nan 8.190 nan 0.000 0.484 98 R N 0.861 121.544 120.500 0.306 0.000 2.294 98 R HA 0.522 5.056 4.340 0.323 0.000 0.319 98 R C -1.639 174.874 176.300 0.354 0.000 0.984 98 R CA -0.721 55.550 56.100 0.285 0.000 0.861 98 R CB 1.417 31.871 30.300 0.256 0.000 1.104 98 R HN 0.487 nan 8.270 nan 0.000 0.451 99 Y N 4.984 125.383 120.300 0.166 0.000 2.526 99 Y HA 0.201 4.943 4.550 0.320 0.000 0.328 99 Y C -0.744 175.213 175.900 0.096 0.000 0.995 99 Y CA -1.074 57.118 58.100 0.153 0.000 1.304 99 Y CB 0.633 39.183 38.460 0.150 0.000 1.096 99 Y HN 0.735 nan 8.280 nan 0.000 0.499 100 N N 4.257 122.788 118.700 -0.282 0.000 2.727 100 N HA -0.197 4.737 4.740 0.323 0.000 0.251 100 N C 1.007 176.448 175.510 -0.115 0.000 1.040 100 N CA 1.685 54.574 53.050 -0.269 0.000 0.712 100 N CB -1.102 37.147 38.487 -0.397 0.000 0.912 100 N HN 1.271 nan 8.380 nan 0.000 0.545 101 G N -1.740 107.021 108.800 -0.064 0.000 2.320 101 G HA2 -0.383 3.771 3.960 0.323 0.000 0.242 101 G HA3 -0.383 3.771 3.960 0.323 0.000 0.242 101 G C 0.266 175.176 174.900 0.016 0.000 1.033 101 G CA 0.827 45.908 45.100 -0.032 0.000 0.620 101 G HN 0.512 nan 8.290 nan 0.000 0.517 102 K N 0.407 120.835 120.400 0.047 0.000 2.276 102 K HA 0.638 5.152 4.320 0.323 0.000 0.283 102 K C 0.127 176.795 176.600 0.113 0.000 1.044 102 K CA -0.509 55.820 56.287 0.069 0.000 0.944 102 K CB 0.872 33.426 32.500 0.089 0.000 1.012 102 K HN 0.132 nan 8.250 nan 0.000 0.472 103 L N 5.194 126.462 121.223 0.075 0.000 2.369 103 L HA 0.150 4.684 4.340 0.323 0.000 0.279 103 L C 0.454 177.378 176.870 0.091 0.000 1.108 103 L CA 0.474 55.370 54.840 0.095 0.000 0.852 103 L CB 0.488 42.554 42.059 0.012 0.000 1.169 103 L HN 0.641 nan 8.230 nan 0.000 0.452 104 I N 1.039 121.701 120.570 0.153 0.000 4.009 104 I HA 0.789 5.153 4.170 0.323 0.000 0.331 104 I C 0.281 176.496 176.117 0.164 0.000 1.462 104 I CA -0.070 61.312 61.300 0.136 0.000 1.117 104 I CB 0.113 38.213 38.000 0.166 0.000 1.091 104 I HN 0.408 nan 8.210 nan 0.000 0.410 105 A N -0.316 122.604 122.820 0.168 0.000 2.567 105 A HA 0.697 5.211 4.320 0.323 0.000 0.291 105 A C -2.068 175.594 177.584 0.130 0.000 1.048 105 A CA -0.564 51.607 52.037 0.224 0.000 0.661 105 A CB 0.365 19.698 19.000 0.555 0.000 1.288 105 A HN 0.109 nan 8.150 nan 0.000 0.424 106 Y N 0.609 121.037 120.300 0.214 0.000 2.330 106 Y HA 0.522 5.263 4.550 0.319 0.000 0.336 106 Y C -2.173 173.714 175.900 -0.022 0.000 1.036 106 Y CA -2.064 56.129 58.100 0.154 0.000 1.125 106 Y CB 1.470 40.039 38.460 0.181 0.000 1.194 106 Y HN 0.401 nan 8.280 nan 0.000 0.469 107 P HA 0.108 nan 4.420 nan 0.000 0.276 107 P C -0.120 177.139 177.300 -0.068 0.000 1.230 107 P CA 0.166 63.156 63.100 -0.184 0.000 0.776 107 P CB 1.179 32.596 31.700 -0.471 0.000 0.888 108 I N 1.031 121.603 120.570 0.003 0.000 3.393 108 I HA 0.322 4.686 4.170 0.323 0.000 0.250 108 I C 1.016 177.164 176.117 0.052 0.000 1.122 108 I CA 0.314 61.663 61.300 0.082 0.000 1.484 108 I CB -1.185 36.943 38.000 0.213 0.000 1.468 108 I HN 0.262 nan 8.210 nan 0.000 0.461 109 A N 1.005 123.850 122.820 0.041 0.000 2.430 109 A HA 0.769 5.283 4.320 0.323 0.000 0.300 109 A C -0.979 176.613 177.584 0.014 0.000 1.124 109 A CA -0.372 51.688 52.037 0.037 0.000 0.766 109 A CB 2.026 21.055 19.000 0.049 0.000 1.328 109 A HN -0.060 nan 8.150 nan 0.000 0.424 110 V N 0.584 120.518 119.914 0.033 0.000 2.656 110 V HA 0.597 4.912 4.120 0.323 0.000 0.307 110 V C -0.385 175.757 176.094 0.080 0.000 1.051 110 V CA -0.465 61.872 62.300 0.061 0.000 0.893 110 V CB 1.644 33.521 31.823 0.091 0.000 0.999 110 V HN 0.964 nan 8.190 nan 0.000 0.426 111 E N 1.727 121.996 120.200 0.115 0.000 2.292 111 E HA 0.833 5.377 4.350 0.323 0.000 0.272 111 E C -0.954 175.759 176.600 0.189 0.000 0.881 111 E CA -0.545 55.937 56.400 0.137 0.000 0.754 111 E CB 2.479 32.288 29.700 0.181 0.000 1.201 111 E HN 0.975 nan 8.360 nan 0.000 0.425 112 A N 2.976 125.889 122.820 0.154 0.000 2.604 112 A HA 0.497 5.011 4.320 0.323 0.000 0.295 112 A C -1.335 176.299 177.584 0.083 0.000 1.067 112 A CA -0.701 51.424 52.037 0.147 0.000 0.683 112 A CB 0.815 19.866 19.000 0.086 0.000 1.281 112 A HN 0.558 nan 8.150 nan 0.000 0.407 113 L N 1.027 122.289 121.223 0.064 0.000 2.473 113 L HA 0.487 5.021 4.340 0.323 0.000 0.268 113 L C 0.618 177.486 176.870 -0.003 0.000 1.215 113 L CA 0.143 54.989 54.840 0.009 0.000 0.823 113 L CB 1.188 43.239 42.059 -0.012 0.000 1.099 113 L HN 0.751 nan 8.230 nan 0.000 0.483 114 S N 0.947 116.644 115.700 -0.005 0.000 2.651 114 S HA 0.467 5.131 4.470 0.323 0.000 0.279 114 S C -1.004 173.580 174.600 -0.027 0.000 1.148 114 S CA -0.661 57.543 58.200 0.007 0.000 0.837 114 S CB 1.906 65.152 63.200 0.077 0.000 1.138 114 S HN 0.401 nan 8.310 nan 0.000 0.478 115 L N 2.807 124.005 121.223 -0.043 0.000 2.281 115 L HA 0.511 5.045 4.340 0.323 0.000 0.285 115 L C -1.337 175.539 176.870 0.010 0.000 1.074 115 L CA -0.157 54.638 54.840 -0.075 0.000 0.817 115 L CB 0.028 42.010 42.059 -0.128 0.000 1.168 115 L HN 0.601 nan 8.230 nan 0.000 0.434 116 I N 6.132 126.667 120.570 -0.058 0.000 2.377 116 I HA 0.321 4.685 4.170 0.323 0.000 0.293 116 I C -0.810 175.303 176.117 -0.006 0.000 0.987 116 I CA -0.681 60.559 61.300 -0.100 0.000 1.185 116 I CB 1.407 39.185 38.000 -0.370 0.000 1.341 116 I HN 0.486 nan 8.210 nan 0.000 0.455 117 Y N 4.179 124.522 120.300 0.071 0.000 2.581 117 Y HA 0.508 5.250 4.550 0.320 0.000 0.345 117 Y C -0.878 175.260 175.900 0.397 0.000 1.036 117 Y CA -1.543 56.698 58.100 0.235 0.000 1.042 117 Y CB 0.925 39.434 38.460 0.082 0.000 1.289 117 Y HN 0.433 nan 8.280 nan 0.000 0.471 118 N N 2.267 121.181 118.700 0.356 0.000 2.437 118 N HA 0.157 5.091 4.740 0.323 0.000 0.243 118 N C -0.007 175.550 175.510 0.078 0.000 1.041 118 N CA -0.114 52.984 53.050 0.080 0.000 0.940 118 N CB 1.171 39.615 38.487 -0.072 0.000 1.133 118 N HN 0.871 nan 8.380 nan 0.000 0.506 119 K N 1.596 121.961 120.400 -0.057 0.000 2.280 119 K HA -0.063 4.451 4.320 0.323 0.000 0.202 119 K C 0.451 177.075 176.600 0.040 0.000 1.047 119 K CA 1.054 57.351 56.287 0.016 0.000 0.942 119 K CB 0.381 32.833 32.500 -0.079 0.000 0.739 119 K HN 0.497 nan 8.250 nan 0.000 0.457 120 D N 0.128 120.530 120.400 0.002 0.000 2.277 120 D HA -0.036 4.798 4.640 0.323 0.000 0.208 120 D C 1.546 177.853 176.300 0.011 0.000 0.962 120 D CA 0.861 54.858 54.000 -0.004 0.000 0.865 120 D CB 0.262 41.044 40.800 -0.029 0.000 0.939 120 D HN 0.174 nan 8.370 nan 0.000 0.510 121 L N -0.676 120.564 121.223 0.029 0.000 2.408 121 L HA 0.158 4.692 4.340 0.323 0.000 0.215 121 L C 0.133 177.037 176.870 0.058 0.000 1.081 121 L CA 0.110 54.971 54.840 0.034 0.000 0.840 121 L CB 0.654 42.730 42.059 0.028 0.000 1.002 121 L HN -0.068 nan 8.230 nan 0.000 0.468 122 L N 0.642 121.928 121.223 0.105 0.000 2.406 122 L HA 0.393 4.927 4.340 0.323 0.000 0.270 122 L C -1.749 175.200 176.870 0.132 0.000 0.982 122 L CA -1.736 53.168 54.840 0.107 0.000 0.843 122 L CB 1.663 43.806 42.059 0.141 0.000 1.225 122 L HN -0.296 nan 8.230 nan 0.000 0.412 123 P HA -0.107 nan 4.420 nan 0.000 0.213 123 P C -0.465 176.856 177.300 0.035 0.000 1.170 123 P CA 1.113 64.243 63.100 0.050 0.000 0.898 123 P CB 0.355 32.062 31.700 0.012 0.000 0.787 124 N N -0.209 118.459 118.700 -0.052 0.000 2.296 124 N HA 0.283 5.217 4.740 0.323 0.000 0.294 124 N C -2.673 172.667 175.510 -0.283 0.000 1.033 124 N CA -1.540 51.416 53.050 -0.157 0.000 0.839 124 N CB 2.517 40.940 38.487 -0.108 0.000 1.395 124 N HN 0.038 nan 8.380 nan 0.000 0.479 125 P HA 0.179 nan 4.420 nan 0.000 0.272 125 P C -2.660 174.446 177.300 -0.323 0.000 1.223 125 P CA -0.865 61.890 63.100 -0.575 0.000 0.784 125 P CB -0.195 30.969 31.700 -0.892 0.000 0.923 126 P HA 0.142 nan 4.420 nan 0.000 0.271 126 P C 0.399 177.573 177.300 -0.211 0.000 1.218 126 P CA -0.126 62.856 63.100 -0.196 0.000 0.780 126 P CB 0.829 32.421 31.700 -0.180 0.000 0.901 127 K N 0.289 120.594 120.400 -0.158 0.000 2.361 127 K HA 0.141 4.655 4.320 0.323 0.000 0.196 127 K C 0.657 177.179 176.600 -0.130 0.000 1.039 127 K CA 0.758 56.960 56.287 -0.141 0.000 1.001 127 K CB 0.097 32.535 32.500 -0.103 0.000 0.795 127 K HN 0.441 nan 8.250 nan 0.000 0.495 128 T N -0.986 113.496 114.554 -0.119 0.000 2.907 128 T HA 0.225 4.769 4.350 0.323 0.000 0.292 128 T C 0.117 174.780 174.700 -0.061 0.000 1.043 128 T CA -0.656 61.409 62.100 -0.059 0.000 1.003 128 T CB 1.111 69.966 68.868 -0.020 0.000 1.084 128 T HN 0.115 nan 8.240 nan 0.000 0.483 129 W N 0.910 122.176 121.300 -0.057 0.000 2.476 129 W HA 0.053 4.901 4.660 0.314 0.000 0.281 129 W C 1.990 178.526 176.519 0.028 0.000 1.230 129 W CA 0.381 57.688 57.345 -0.063 0.000 1.287 129 W CB 0.060 29.361 29.460 -0.265 0.000 1.108 129 W HN 0.766 nan 8.180 nan 0.000 0.567 130 E N 0.328 120.649 120.200 0.203 0.000 2.265 130 E HA -0.228 4.316 4.350 0.323 0.000 0.196 130 E C 1.701 178.448 176.600 0.245 0.000 0.996 130 E CA 1.594 58.147 56.400 0.254 0.000 0.832 130 E CB -0.358 29.419 29.700 0.128 0.000 0.756 130 E HN 0.514 nan 8.360 nan 0.000 0.491 131 E N 0.140 120.427 120.200 0.146 0.000 2.474 131 E HA 0.037 4.581 4.350 0.323 0.000 0.195 131 E C 1.530 178.165 176.600 0.059 0.000 1.039 131 E CA -0.007 56.438 56.400 0.076 0.000 0.881 131 E CB -0.007 29.704 29.700 0.018 0.000 0.970 131 E HN 0.257 nan 8.360 nan 0.000 0.486 132 I N 1.569 122.208 120.570 0.116 0.000 2.202 132 I HA -0.114 4.250 4.170 0.323 0.000 0.242 132 I C -0.561 175.516 176.117 -0.068 0.000 1.091 132 I CA 0.720 62.055 61.300 0.058 0.000 1.368 132 I CB -1.199 36.884 38.000 0.138 0.000 1.058 132 I HN 0.103 nan 8.210 nan 0.000 0.410 133 P HA -0.226 nan 4.420 nan 0.000 0.215 133 P C 1.539 178.638 177.300 -0.335 0.000 1.157 133 P CA 2.065 64.815 63.100 -0.583 0.000 0.874 133 P CB -0.027 31.487 31.700 -0.309 0.000 0.790 134 A N -1.127 121.631 122.820 -0.104 0.000 1.902 134 A HA -0.180 4.334 4.320 0.323 0.000 0.217 134 A C 2.185 179.758 177.584 -0.018 0.000 1.181 134 A CA 1.481 53.504 52.037 -0.025 0.000 0.623 134 A CB -1.655 17.348 19.000 0.005 0.000 0.818 134 A HN 0.145 nan 8.150 nan 0.000 0.443 135 L N -0.024 121.181 121.223 -0.029 0.000 2.093 135 L HA -0.135 4.399 4.340 0.323 0.000 0.208 135 L C 1.986 178.855 176.870 -0.000 0.000 1.085 135 L CA 2.503 57.335 54.840 -0.014 0.000 0.755 135 L CB -0.465 41.582 42.059 -0.020 0.000 0.904 135 L HN 0.489 nan 8.230 nan 0.000 0.435 136 D N -0.681 119.706 120.400 -0.022 0.000 2.117 136 D HA -0.252 4.582 4.640 0.323 0.000 0.197 136 D C 2.173 178.523 176.300 0.083 0.000 0.987 136 D CA 1.445 55.467 54.000 0.036 0.000 0.829 136 D CB 0.035 40.862 40.800 0.046 0.000 0.961 136 D HN 0.387 nan 8.370 nan 0.000 0.460 137 K N 0.810 121.257 120.400 0.079 0.000 2.097 137 K HA -0.092 4.422 4.320 0.323 0.000 0.205 137 K C 1.830 178.464 176.600 0.056 0.000 1.050 137 K CA 1.454 57.798 56.287 0.095 0.000 0.938 137 K CB -0.381 32.184 32.500 0.109 0.000 0.718 137 K HN 0.183 nan 8.250 nan 0.000 0.442 138 E N 0.459 120.681 120.200 0.038 0.000 2.106 138 E HA -0.065 4.479 4.350 0.323 0.000 0.192 138 E C 1.983 178.600 176.600 0.028 0.000 0.984 138 E CA 1.197 57.614 56.400 0.027 0.000 0.806 138 E CB -0.128 29.583 29.700 0.018 0.000 0.750 138 E HN 0.280 nan 8.360 nan 0.000 0.458 139 L N 0.782 122.025 121.223 0.033 0.000 2.156 139 L HA -0.112 4.422 4.340 0.323 0.000 0.208 139 L C 2.253 179.145 176.870 0.036 0.000 1.095 139 L CA 0.628 55.488 54.840 0.034 0.000 0.770 139 L CB -0.090 41.993 42.059 0.040 0.000 0.914 139 L HN -0.036 nan 8.230 nan 0.000 0.439 140 K N 0.283 120.711 120.400 0.046 0.000 2.148 140 K HA -0.049 4.465 4.320 0.323 0.000 0.204 140 K C 2.121 178.740 176.600 0.031 0.000 1.050 140 K CA 1.244 57.558 56.287 0.044 0.000 0.942 140 K CB -0.404 32.131 32.500 0.059 0.000 0.724 140 K HN 0.242 nan 8.250 nan 0.000 0.446 141 A N 1.331 124.168 122.820 0.029 0.000 2.076 141 A HA -0.170 4.344 4.320 0.323 0.000 0.220 141 A C 1.593 179.187 177.584 0.016 0.000 1.160 141 A CA 1.606 53.656 52.037 0.021 0.000 0.653 141 A CB -0.162 18.850 19.000 0.020 0.000 0.801 141 A HN 0.265 nan 8.150 nan 0.000 0.455 142 K N -1.979 118.430 120.400 0.016 0.000 2.387 142 K HA 0.358 4.872 4.320 0.323 0.000 0.203 142 K C 0.802 177.408 176.600 0.011 0.000 1.030 142 K CA 0.482 56.776 56.287 0.011 0.000 1.099 142 K CB 0.518 33.024 32.500 0.010 0.000 0.863 142 K HN 0.557 nan 8.250 nan 0.000 0.529 143 G N 1.592 110.400 108.800 0.014 0.000 2.136 143 G HA2 -0.228 3.926 3.960 0.323 0.000 0.242 143 G HA3 -0.228 3.926 3.960 0.323 0.000 0.242 143 G C -0.290 174.620 174.900 0.016 0.000 0.989 143 G CA 0.044 45.152 45.100 0.013 0.000 0.682 143 G HN 0.052 nan 8.290 nan 0.000 0.522 144 K N 0.336 120.750 120.400 0.022 0.000 2.281 144 K HA 0.788 5.302 4.320 0.323 0.000 0.242 144 K C 0.351 176.977 176.600 0.044 0.000 0.971 144 K CA -0.066 56.237 56.287 0.027 0.000 0.834 144 K CB 1.848 34.360 32.500 0.021 0.000 1.181 144 K HN 0.595 nan 8.250 nan 0.000 0.435 145 S N -1.060 114.674 115.700 0.057 0.000 2.621 145 S HA 0.618 5.282 4.470 0.323 0.000 0.302 145 S C 0.842 175.495 174.600 0.088 0.000 1.093 145 S CA -0.323 57.924 58.200 0.078 0.000 1.017 145 S CB 1.823 65.076 63.200 0.087 0.000 1.077 145 S HN 0.553 nan 8.310 nan 0.000 0.517 146 A N 0.772 123.648 122.820 0.093 0.000 1.854 146 A HA 0.400 4.914 4.320 0.323 0.000 0.214 146 A C 0.587 178.239 177.584 0.114 0.000 1.192 146 A CA 1.082 53.170 52.037 0.084 0.000 0.611 146 A CB -0.690 18.344 19.000 0.056 0.000 0.832 146 A HN 1.041 nan 8.150 nan 0.000 0.442 147 L N -1.847 119.462 121.223 0.144 0.000 2.445 147 L HA 0.749 5.283 4.340 0.323 0.000 0.262 147 L C -1.204 175.806 176.870 0.233 0.000 0.974 147 L CA -0.236 54.717 54.840 0.188 0.000 0.822 147 L CB 1.939 44.111 42.059 0.188 0.000 1.339 147 L HN 0.332 nan 8.230 nan 0.000 0.409 148 M N 5.276 125.028 119.600 0.253 0.000 2.271 148 M HA 0.581 5.255 4.480 0.323 0.000 0.285 148 M C -1.641 174.839 176.300 0.299 0.000 1.059 148 M CA -0.394 55.036 55.300 0.216 0.000 0.940 148 M CB 1.911 34.589 32.600 0.129 0.000 1.636 148 M HN 0.605 nan 8.290 nan 0.000 0.460 149 F N 0.544 120.526 119.950 0.053 0.000 2.685 149 F HA 0.608 5.329 4.527 0.323 0.000 0.315 149 F C -0.720 175.068 175.800 -0.020 0.000 1.126 149 F CA -1.413 56.601 58.000 0.024 0.000 0.950 149 F CB 0.769 39.849 39.000 0.135 0.000 1.360 149 F HN 0.425 nan 8.300 nan 0.000 0.469 150 N N 1.698 120.352 118.700 -0.077 0.000 2.427 150 N HA 0.137 5.071 4.740 0.323 0.000 0.269 150 N C 0.218 175.629 175.510 -0.165 0.000 1.235 150 N CA 0.146 53.050 53.050 -0.243 0.000 0.934 150 N CB 0.401 38.498 38.487 -0.650 0.000 1.121 150 N HN 0.809 nan 8.380 nan 0.000 0.480 151 L N 2.093 123.180 121.223 -0.226 0.000 2.529 151 L HA 0.058 4.592 4.340 0.323 0.000 0.223 151 L C 1.675 178.541 176.870 -0.005 0.000 1.113 151 L CA 0.132 54.863 54.840 -0.182 0.000 0.861 151 L CB -0.004 41.905 42.059 -0.251 0.000 1.012 151 L HN 0.440 nan 8.230 nan 0.000 0.461 152 Q N 0.461 120.274 119.800 0.021 0.000 2.137 152 Q HA -0.051 4.483 4.340 0.323 0.000 0.198 152 Q C 0.749 176.833 176.000 0.140 0.000 0.960 152 Q CA 0.857 56.697 55.803 0.062 0.000 0.847 152 Q CB -0.031 28.730 28.738 0.039 0.000 0.915 152 Q HN 0.338 nan 8.270 nan 0.000 0.448 153 E N 0.800 121.143 120.200 0.238 0.000 2.166 153 E HA 0.176 4.720 4.350 0.323 0.000 0.275 153 E C -2.077 174.817 176.600 0.490 0.000 0.941 153 E CA -2.313 54.297 56.400 0.351 0.000 0.784 153 E CB 1.567 31.498 29.700 0.385 0.000 1.115 153 E HN -0.194 nan 8.360 nan 0.000 0.399 154 P HA -0.151 nan 4.420 nan 0.000 0.219 154 P C 0.756 178.503 177.300 0.745 0.000 1.146 154 P CA 0.885 64.320 63.100 0.559 0.000 0.808 154 P CB -0.111 31.887 31.700 0.497 0.000 0.779 155 Y N -0.053 120.611 120.300 0.606 0.000 2.151 155 Y HA -0.234 4.418 4.550 0.170 0.000 0.284 155 Y C 1.960 178.068 175.900 0.348 0.000 1.166 155 Y CA 1.724 60.118 58.100 0.491 0.000 1.163 155 Y CB -0.989 37.504 38.460 0.055 0.000 0.974 155 Y HN -0.183 nan 8.280 nan 0.000 0.511 156 F N -0.697 119.565 119.950 0.519 0.000 2.293 156 F HA -0.098 4.656 4.527 0.377 0.000 0.297 156 F C 2.586 178.679 175.800 0.488 0.000 1.089 156 F CA 1.590 59.878 58.000 0.479 0.000 1.377 156 F CB -0.810 38.541 39.000 0.585 0.000 1.051 156 F HN 0.106 nan 8.300 nan 0.000 0.511 157 T N -3.380 111.552 114.554 0.630 0.000 3.067 157 T HA -0.160 4.384 4.350 0.323 0.000 0.257 157 T C 1.893 176.776 174.700 0.306 0.000 1.105 157 T CA 0.042 62.432 62.100 0.483 0.000 1.104 157 T CB -0.775 68.305 68.868 0.353 0.000 0.925 157 T HN 0.496 nan 8.240 nan 0.000 0.498 158 W N 3.039 124.421 121.300 0.137 0.000 2.321 158 W HA -0.113 4.735 4.660 0.313 0.000 0.306 158 W C -1.566 174.876 176.519 -0.128 0.000 1.217 158 W CA 1.439 58.777 57.345 -0.012 0.000 1.257 158 W CB -1.097 28.331 29.460 -0.054 0.000 1.145 158 W HN 0.290 nan 8.180 nan 0.000 0.509 159 P HA -0.254 nan 4.420 nan 0.000 0.216 159 P C 2.062 179.203 177.300 -0.265 0.000 1.154 159 P CA 1.812 64.810 63.100 -0.170 0.000 0.865 159 P CB -0.586 31.096 31.700 -0.029 0.000 0.789 160 L N -1.337 119.694 121.223 -0.320 0.000 2.068 160 L HA -0.074 4.460 4.340 0.323 0.000 0.204 160 L C 2.390 178.901 176.870 -0.598 0.000 1.076 160 L CA 1.419 55.885 54.840 -0.623 0.000 0.753 160 L CB -0.604 40.904 42.059 -0.918 0.000 0.910 160 L HN -0.118 nan 8.230 nan 0.000 0.439 161 I N 0.251 120.511 120.570 -0.517 0.000 2.208 161 I HA -0.287 4.077 4.170 0.323 0.000 0.245 161 I C 2.697 178.401 176.117 -0.688 0.000 1.097 161 I CA 1.374 62.357 61.300 -0.529 0.000 1.363 161 I CB -0.393 37.378 38.000 -0.381 0.000 1.051 161 I HN 0.276 nan 8.210 nan 0.000 0.413 162 A N 0.408 122.620 122.820 -1.014 0.000 2.016 162 A HA 0.015 4.529 4.320 0.323 0.000 0.217 162 A C 2.537 179.877 177.584 -0.406 0.000 1.162 162 A CA 1.199 52.702 52.037 -0.891 0.000 0.662 162 A CB -0.704 17.538 19.000 -1.264 0.000 0.812 162 A HN 0.393 nan 8.150 nan 0.000 0.450 163 A N 0.446 123.082 122.820 -0.306 0.000 1.906 163 A HA -0.330 4.184 4.320 0.323 0.000 0.222 163 A C 1.663 179.225 177.584 -0.037 0.000 1.282 163 A CA 2.437 54.408 52.037 -0.111 0.000 0.675 163 A CB -0.868 18.125 19.000 -0.012 0.000 0.838 163 A HN 0.450 nan 8.150 nan 0.000 0.469 164 D N -2.175 118.233 120.400 0.013 0.000 2.413 164 D HA 0.376 5.210 4.640 0.323 0.000 0.237 164 D C 0.879 177.169 176.300 -0.017 0.000 1.171 164 D CA 1.173 55.174 54.000 0.002 0.000 0.839 164 D CB -0.273 40.550 40.800 0.039 0.000 0.950 164 D HN 0.636 nan 8.370 nan 0.000 0.499 165 G N -1.428 107.357 108.800 -0.025 0.000 2.425 165 G HA2 -0.083 4.071 3.960 0.323 0.000 0.177 165 G HA3 -0.083 4.071 3.960 0.323 0.000 0.177 165 G C 0.715 175.643 174.900 0.047 0.000 0.999 165 G CA -0.267 44.853 45.100 0.033 0.000 0.723 165 G HN 0.520 nan 8.290 nan 0.000 0.491 166 G N 0.081 108.822 108.800 -0.098 0.000 2.503 166 G HA2 0.714 4.868 3.960 0.323 0.000 0.257 166 G HA3 0.714 4.868 3.960 0.323 0.000 0.257 166 G C -0.394 174.559 174.900 0.088 0.000 1.214 166 G CA 0.252 45.251 45.100 -0.169 0.000 0.839 166 G HN 1.472 nan 8.290 nan 0.000 0.559 167 Y N -2.695 117.782 120.300 0.296 0.000 2.641 167 Y HA 0.661 5.402 4.550 0.318 0.000 0.333 167 Y C 0.644 176.780 175.900 0.393 0.000 1.174 167 Y CA -0.781 57.573 58.100 0.423 0.000 1.057 167 Y CB 0.748 39.350 38.460 0.236 0.000 1.322 167 Y HN 0.689 nan 8.280 nan 0.000 0.457 168 A N 1.370 124.359 122.820 0.282 0.000 1.835 168 A HA 0.348 4.862 4.320 0.323 0.000 0.213 168 A C -0.308 177.029 177.584 -0.411 0.000 1.210 168 A CA 1.226 53.020 52.037 -0.404 0.000 0.605 168 A CB -0.337 18.018 19.000 -1.074 0.000 0.860 168 A HN 0.569 nan 8.150 nan 0.000 0.447 169 F N -1.169 118.934 119.950 0.256 0.000 2.561 169 F HA 0.494 5.210 4.527 0.315 0.000 0.313 169 F C -0.139 175.949 175.800 0.479 0.000 1.126 169 F CA -1.230 56.978 58.000 0.347 0.000 0.918 169 F CB 1.651 40.728 39.000 0.129 0.000 1.199 169 F HN -0.059 nan 8.300 nan 0.000 0.444 170 K N 2.625 123.348 120.400 0.538 0.000 2.447 170 K HA 0.062 4.576 4.320 0.323 0.000 0.281 170 K C -1.648 175.126 176.600 0.291 0.000 1.031 170 K CA 0.328 56.716 56.287 0.168 0.000 1.019 170 K CB -0.112 32.415 32.500 0.046 0.000 0.918 170 K HN 0.567 nan 8.250 nan 0.000 0.476 171 Y N 2.536 122.859 120.300 0.039 0.000 2.364 171 Y HA 0.360 5.113 4.550 0.338 0.000 0.340 171 Y C -0.238 175.587 175.900 -0.125 0.000 0.975 171 Y CA -0.573 57.441 58.100 -0.144 0.000 1.089 171 Y CB 1.794 40.053 38.460 -0.336 0.000 1.192 171 Y HN 0.877 nan 8.280 nan 0.000 0.454 172 E N 3.610 123.569 120.200 -0.402 0.000 3.068 172 E HA 0.147 4.691 4.350 0.323 0.000 0.156 172 E C -1.070 175.347 176.600 -0.304 0.000 0.914 172 E CA 0.131 56.403 56.400 -0.213 0.000 1.393 172 E CB 0.085 29.723 29.700 -0.103 0.000 1.016 172 E HN 0.717 nan 8.360 nan 0.000 0.434 173 N N -1.226 117.113 118.700 -0.602 0.000 3.503 173 N HA 0.013 4.947 4.740 0.323 0.000 0.145 173 N C 0.654 175.900 175.510 -0.440 0.000 1.029 173 N CA 0.384 53.212 53.050 -0.371 0.000 2.824 173 N CB -0.348 37.988 38.487 -0.251 0.000 1.282 173 N HN 0.248 nan 8.380 nan 0.000 0.780 174 G N 0.490 108.878 108.800 -0.686 0.000 2.184 174 G HA2 -0.346 3.809 3.960 0.323 0.000 0.264 174 G HA3 -0.346 3.809 3.960 0.323 0.000 0.264 174 G C -0.148 174.491 174.900 -0.435 0.000 0.975 174 G CA 1.060 45.984 45.100 -0.294 0.000 0.642 174 G HN 0.799 nan 8.290 nan 0.000 0.536 175 K N -0.490 119.425 120.400 -0.809 0.000 2.468 175 K HA 0.694 5.208 4.320 0.323 0.000 0.252 175 K C -1.055 175.180 176.600 -0.608 0.000 0.932 175 K CA -1.055 54.920 56.287 -0.520 0.000 0.794 175 K CB 0.948 33.263 32.500 -0.307 0.000 1.241 175 K HN 0.042 nan 8.250 nan 0.000 0.428 176 Y N 1.747 121.966 120.300 -0.135 0.000 2.326 176 Y HA 0.217 4.957 4.550 0.317 0.000 0.337 176 Y C -0.145 175.737 175.900 -0.029 0.000 1.023 176 Y CA -0.464 57.633 58.100 -0.004 0.000 1.143 176 Y CB 1.400 39.872 38.460 0.021 0.000 1.183 176 Y HN 0.597 nan 8.280 nan 0.000 0.485 177 D N 4.460 124.980 120.400 0.200 0.000 2.393 177 D HA 0.052 4.886 4.640 0.323 0.000 0.232 177 D C 0.871 177.325 176.300 0.256 0.000 1.192 177 D CA -0.253 53.842 54.000 0.158 0.000 0.882 177 D CB 0.347 41.224 40.800 0.128 0.000 1.038 177 D HN 0.650 nan 8.370 nan 0.000 0.499 178 I N 0.710 121.378 120.570 0.164 0.000 3.334 178 I HA 0.040 4.404 4.170 0.323 0.000 0.282 178 I C 0.949 177.263 176.117 0.328 0.000 1.313 178 I CA 0.573 62.005 61.300 0.219 0.000 1.396 178 I CB 0.143 38.119 38.000 -0.039 0.000 1.054 178 I HN -0.002 nan 8.210 nan 0.000 0.495 179 K N 0.647 121.194 120.400 0.245 0.000 2.387 179 K HA 0.195 4.709 4.320 0.323 0.000 0.203 179 K C -0.375 176.347 176.600 0.203 0.000 1.030 179 K CA 0.094 56.498 56.287 0.195 0.000 1.099 179 K CB 0.317 32.894 32.500 0.129 0.000 0.863 179 K HN 0.263 nan 8.250 nan 0.000 0.529 180 D N 1.304 121.870 120.400 0.277 0.000 2.462 180 D HA 0.163 4.997 4.640 0.323 0.000 0.249 180 D C -1.122 175.416 176.300 0.396 0.000 1.117 180 D CA -0.331 53.853 54.000 0.307 0.000 0.900 180 D CB 0.758 41.728 40.800 0.283 0.000 1.039 180 D HN -0.281 nan 8.370 nan 0.000 0.516 181 V N 1.754 121.792 119.914 0.206 0.000 2.513 181 V HA 0.691 5.005 4.120 0.323 0.000 0.299 181 V C 1.175 177.127 176.094 -0.237 0.000 1.035 181 V CA -0.758 61.520 62.300 -0.035 0.000 0.889 181 V CB 2.051 33.810 31.823 -0.107 0.000 0.988 181 V HN 0.568 nan 8.190 nan 0.000 0.440 182 G N 1.864 110.296 108.800 -0.614 0.000 4.433 182 G HA2 0.318 4.472 3.960 0.323 0.000 0.304 182 G HA3 0.318 4.472 3.960 0.323 0.000 0.304 182 G C 0.647 175.351 174.900 -0.326 0.000 1.254 182 G CA 0.534 45.084 45.100 -0.917 0.000 0.999 182 G HN 0.804 nan 8.290 nan 0.000 0.576 183 V N -2.739 117.102 119.914 -0.122 0.000 3.590 183 V HA 0.225 4.539 4.120 0.323 0.000 0.265 183 V C 1.086 177.150 176.094 -0.049 0.000 1.239 183 V CA 1.449 63.754 62.300 0.008 0.000 1.117 183 V CB 0.815 32.652 31.823 0.023 0.000 0.818 183 V HN 0.151 nan 8.190 nan 0.000 0.451 184 D N 1.315 121.670 120.400 -0.076 0.000 2.431 184 D HA 0.122 4.956 4.640 0.323 0.000 0.213 184 D C 0.642 176.913 176.300 -0.050 0.000 1.130 184 D CA -0.008 53.959 54.000 -0.054 0.000 0.834 184 D CB -0.150 40.624 40.800 -0.042 0.000 0.985 184 D HN 0.786 nan 8.370 nan 0.000 0.504 185 N N -0.246 118.412 118.700 -0.070 0.000 2.347 185 N HA 0.197 5.131 4.740 0.323 0.000 0.253 185 N C 1.246 176.737 175.510 -0.031 0.000 1.274 185 N CA 0.219 53.244 53.050 -0.042 0.000 0.941 185 N CB 0.286 38.751 38.487 -0.037 0.000 1.200 185 N HN -0.134 nan 8.380 nan 0.000 0.514 186 A N -0.341 122.472 122.820 -0.012 0.000 1.933 186 A HA 0.003 4.517 4.320 0.323 0.000 0.218 186 A C 2.051 179.632 177.584 -0.005 0.000 1.175 186 A CA 1.862 53.896 52.037 -0.004 0.000 0.628 186 A CB -1.705 17.296 19.000 0.002 0.000 0.814 186 A HN 0.814 nan 8.150 nan 0.000 0.444 187 G N -0.252 108.540 108.800 -0.013 0.000 2.545 187 G HA2 -0.088 4.066 3.960 0.323 0.000 0.217 187 G HA3 -0.088 4.066 3.960 0.323 0.000 0.217 187 G C 1.815 176.686 174.900 -0.050 0.000 1.218 187 G CA 1.823 46.911 45.100 -0.020 0.000 0.787 187 G HN 0.879 nan 8.290 nan 0.000 0.571 188 A N 0.344 123.104 122.820 -0.101 0.000 1.933 188 A HA -0.020 4.494 4.320 0.323 0.000 0.218 188 A C 2.281 179.811 177.584 -0.090 0.000 1.175 188 A CA 2.351 54.299 52.037 -0.148 0.000 0.628 188 A CB -0.392 18.528 19.000 -0.133 0.000 0.814 188 A HN 0.367 nan 8.150 nan 0.000 0.444 189 K N -0.144 120.229 120.400 -0.046 0.000 2.026 189 K HA -0.018 4.496 4.320 0.323 0.000 0.208 189 K C 2.170 178.777 176.600 0.013 0.000 1.048 189 K CA 1.409 57.685 56.287 -0.019 0.000 0.929 189 K CB -0.461 32.035 32.500 -0.007 0.000 0.713 189 K HN 0.391 nan 8.250 nan 0.000 0.439 190 A N 0.159 123.011 122.820 0.053 0.000 1.883 190 A HA -0.119 4.395 4.320 0.323 0.000 0.217 190 A C 2.395 180.080 177.584 0.169 0.000 1.186 190 A CA 2.156 54.294 52.037 0.168 0.000 0.624 190 A CB -1.472 17.658 19.000 0.217 0.000 0.822 190 A HN 0.471 nan 8.150 nan 0.000 0.444 191 G N -0.393 108.403 108.800 -0.006 0.000 2.446 191 G HA2 -0.168 3.986 3.960 0.323 0.000 0.217 191 G HA3 -0.168 3.986 3.960 0.323 0.000 0.217 191 G C 1.496 176.218 174.900 -0.297 0.000 1.168 191 G CA 1.261 46.135 45.100 -0.377 0.000 0.771 191 G HN 0.487 nan 8.290 nan 0.000 0.551 192 L N 0.853 121.980 121.223 -0.160 0.000 2.093 192 L HA 0.043 4.577 4.340 0.323 0.000 0.208 192 L C 2.928 179.759 176.870 -0.065 0.000 1.085 192 L CA 2.356 57.133 54.840 -0.105 0.000 0.755 192 L CB -0.875 41.143 42.059 -0.068 0.000 0.904 192 L HN 0.187 nan 8.230 nan 0.000 0.435 193 T N -0.712 113.827 114.554 -0.025 0.000 2.708 193 T HA -0.231 4.313 4.350 0.323 0.000 0.266 193 T C 1.653 176.359 174.700 0.010 0.000 1.037 193 T CA 1.902 64.008 62.100 0.009 0.000 1.146 193 T CB -0.565 68.335 68.868 0.054 0.000 0.865 193 T HN 0.372 nan 8.240 nan 0.000 0.435 194 F N 1.549 121.425 119.950 -0.123 0.000 2.126 194 F HA -0.104 4.616 4.527 0.322 0.000 0.299 194 F C 1.988 177.692 175.800 -0.159 0.000 1.096 194 F CA 0.909 58.820 58.000 -0.148 0.000 1.255 194 F CB -0.408 38.371 39.000 -0.368 0.000 0.997 194 F HN 0.056 nan 8.300 nan 0.000 0.479 195 L N -0.217 120.946 121.223 -0.099 0.000 2.017 195 L HA -0.144 4.390 4.340 0.323 0.000 0.208 195 L C 2.174 178.976 176.870 -0.115 0.000 1.073 195 L CA 1.682 56.457 54.840 -0.108 0.000 0.745 195 L CB -0.991 41.013 42.059 -0.092 0.000 0.894 195 L HN 0.039 nan 8.230 nan 0.000 0.432 196 V N 0.056 119.911 119.914 -0.098 0.000 2.343 196 V HA -0.285 4.029 4.120 0.323 0.000 0.247 196 V C 2.244 178.279 176.094 -0.098 0.000 1.051 196 V CA 1.968 64.221 62.300 -0.079 0.000 1.036 196 V CB -0.891 30.899 31.823 -0.055 0.000 0.654 196 V HN 0.456 nan 8.190 nan 0.000 0.451 197 D N -0.056 120.262 120.400 -0.137 0.000 2.221 197 D HA -0.127 4.707 4.640 0.323 0.000 0.204 197 D C 2.080 178.291 176.300 -0.150 0.000 0.982 197 D CA 1.042 54.951 54.000 -0.151 0.000 0.857 197 D CB -0.195 40.493 40.800 -0.186 0.000 0.934 197 D HN 0.353 nan 8.370 nan 0.000 0.475 198 L N 0.100 121.215 121.223 -0.181 0.000 2.027 198 L HA -0.096 4.438 4.340 0.323 0.000 0.206 198 L C 2.399 179.258 176.870 -0.018 0.000 1.074 198 L CA 0.747 55.552 54.840 -0.058 0.000 0.745 198 L CB -0.196 41.843 42.059 -0.035 0.000 0.898 198 L HN 0.021 nan 8.230 nan 0.000 0.433 199 I N 0.118 120.657 120.570 -0.052 0.000 2.286 199 I HA -0.274 4.090 4.170 0.323 0.000 0.245 199 I C 2.599 178.674 176.117 -0.069 0.000 1.104 199 I CA 1.346 62.614 61.300 -0.053 0.000 1.397 199 I CB -0.331 37.636 38.000 -0.054 0.000 1.072 199 I HN 0.310 nan 8.210 nan 0.000 0.417 200 K N 0.957 121.313 120.400 -0.074 0.000 2.217 200 K HA -0.075 4.439 4.320 0.323 0.000 0.202 200 K C 1.078 177.617 176.600 -0.101 0.000 1.051 200 K CA 1.580 57.823 56.287 -0.074 0.000 0.952 200 K CB -0.456 32.008 32.500 -0.059 0.000 0.736 200 K HN 0.332 nan 8.250 nan 0.000 0.453 201 N N 0.765 119.384 118.700 -0.136 0.000 2.370 201 N HA 0.062 4.996 4.740 0.323 0.000 0.198 201 N C -0.629 174.625 175.510 -0.426 0.000 1.156 201 N CA -0.192 52.718 53.050 -0.235 0.000 0.839 201 N CB 0.376 38.752 38.487 -0.185 0.000 0.989 201 N HN 0.071 nan 8.380 nan 0.000 0.468 202 K N -0.623 119.623 120.400 -0.258 0.000 3.130 202 K HA -0.252 4.262 4.320 0.323 0.000 0.282 202 K C -0.281 176.204 176.600 -0.192 0.000 1.145 202 K CA 0.873 57.041 56.287 -0.198 0.000 0.831 202 K CB -2.233 30.172 32.500 -0.158 0.000 1.226 202 K HN 0.650 nan 8.250 nan 0.000 0.478 203 H N -1.246 117.820 119.070 -0.007 0.000 2.547 203 H HA 0.242 4.992 4.556 0.323 0.000 0.272 203 H C 0.831 176.177 175.328 0.031 0.000 0.989 203 H CA 0.892 56.950 56.048 0.017 0.000 1.214 203 H CB 0.261 30.038 29.762 0.024 0.000 1.389 203 H HN 0.181 nan 8.280 nan 0.000 0.577 204 M N 0.141 119.796 119.600 0.091 0.000 2.413 204 M HA 0.235 4.909 4.480 0.323 0.000 0.287 204 M C -1.708 174.586 176.300 -0.009 0.000 1.186 204 M CA -0.585 54.743 55.300 0.046 0.000 0.927 204 M CB 2.053 34.687 32.600 0.057 0.000 1.715 204 M HN -0.084 nan 8.290 nan 0.000 0.478 205 N N 1.434 120.121 118.700 -0.023 0.000 2.438 205 N HA 0.536 5.471 4.740 0.323 0.000 0.282 205 N C 0.396 175.874 175.510 -0.053 0.000 1.037 205 N CA 0.037 53.067 53.050 -0.034 0.000 0.942 205 N CB 1.756 40.228 38.487 -0.025 0.000 1.136 205 N HN 0.726 nan 8.380 nan 0.000 0.481 206 A N 1.459 124.251 122.820 -0.048 0.000 2.172 206 A HA -0.139 4.375 4.320 0.323 0.000 0.216 206 A C 1.116 178.670 177.584 -0.049 0.000 1.154 206 A CA 1.174 53.180 52.037 -0.052 0.000 0.701 206 A CB -0.243 18.732 19.000 -0.041 0.000 0.789 206 A HN 0.817 nan 8.150 nan 0.000 0.465 207 D N -1.083 119.293 120.400 -0.041 0.000 2.368 207 D HA 0.016 4.850 4.640 0.323 0.000 0.218 207 D C -0.315 175.962 176.300 -0.039 0.000 1.112 207 D CA 0.117 54.098 54.000 -0.033 0.000 0.834 207 D CB -0.758 40.030 40.800 -0.020 0.000 0.953 207 D HN 0.094 nan 8.370 nan 0.000 0.505 208 T N 2.395 116.912 114.554 -0.061 0.000 2.817 208 T HA 0.235 4.779 4.350 0.323 0.000 0.295 208 T C 0.025 174.677 174.700 -0.081 0.000 0.958 208 T CA -0.114 61.944 62.100 -0.071 0.000 1.157 208 T CB 0.941 69.751 68.868 -0.095 0.000 0.898 208 T HN 0.363 nan 8.240 nan 0.000 0.536 209 D N 1.516 121.885 120.400 -0.052 0.000 2.627 209 D HA 0.167 5.001 4.640 0.323 0.000 0.259 209 D C 1.071 177.347 176.300 -0.040 0.000 1.164 209 D CA -0.991 52.989 54.000 -0.035 0.000 1.087 209 D CB 0.088 40.891 40.800 0.006 0.000 1.217 209 D HN 0.326 nan 8.370 nan 0.000 0.630 210 Y N 0.308 120.527 120.300 -0.136 0.000 2.114 210 Y HA -0.187 4.553 4.550 0.317 0.000 0.284 210 Y C 2.503 178.380 175.900 -0.039 0.000 1.143 210 Y CA 2.461 60.478 58.100 -0.137 0.000 1.135 210 Y CB -0.288 38.103 38.460 -0.116 0.000 0.980 210 Y HN 0.299 nan 8.280 nan 0.000 0.499 211 S N 0.398 116.182 115.700 0.140 0.000 2.356 211 S HA -0.196 4.468 4.470 0.323 0.000 0.223 211 S C 2.036 176.642 174.600 0.009 0.000 1.032 211 S CA 1.705 59.959 58.200 0.089 0.000 1.005 211 S CB -0.506 62.753 63.200 0.099 0.000 0.867 211 S HN 0.448 nan 8.310 nan 0.000 0.449 212 I N 1.529 122.098 120.570 -0.001 0.000 2.142 212 I HA -0.210 4.154 4.170 0.323 0.000 0.240 212 I C 2.712 178.820 176.117 -0.015 0.000 1.078 212 I CA 1.199 62.495 61.300 -0.006 0.000 1.343 212 I CB -0.505 37.491 38.000 -0.007 0.000 1.046 212 I HN 0.271 nan 8.210 nan 0.000 0.405 213 A N -0.022 122.769 122.820 -0.047 0.000 1.933 213 A HA -0.254 4.260 4.320 0.323 0.000 0.218 213 A C 2.302 179.875 177.584 -0.018 0.000 1.175 213 A CA 1.799 53.821 52.037 -0.025 0.000 0.628 213 A CB -0.605 18.371 19.000 -0.040 0.000 0.814 213 A HN 0.489 nan 8.150 nan 0.000 0.444 214 E N -0.248 119.888 120.200 -0.107 0.000 2.047 214 E HA -0.112 4.432 4.350 0.323 0.000 0.191 214 E C 2.189 178.806 176.600 0.028 0.000 0.987 214 E CA 0.946 57.293 56.400 -0.087 0.000 0.799 214 E CB -0.213 29.386 29.700 -0.168 0.000 0.752 214 E HN 0.547 nan 8.360 nan 0.000 0.449 215 A N 1.099 123.930 122.820 0.019 0.000 1.930 215 A HA -0.062 4.452 4.320 0.323 0.000 0.217 215 A C 2.340 179.946 177.584 0.036 0.000 1.175 215 A CA 1.639 53.694 52.037 0.030 0.000 0.627 215 A CB -0.621 18.393 19.000 0.023 0.000 0.815 215 A HN 0.389 nan 8.150 nan 0.000 0.443 216 A N -1.151 121.697 122.820 0.048 0.000 1.877 216 A HA -0.048 4.466 4.320 0.323 0.000 0.216 216 A C 2.058 179.684 177.584 0.071 0.000 1.186 216 A CA 1.628 53.697 52.037 0.054 0.000 0.620 216 A CB -0.729 18.308 19.000 0.062 0.000 0.822 216 A HN 0.614 nan 8.150 nan 0.000 0.443 217 F N 1.308 121.246 119.950 -0.021 0.000 2.146 217 F HA -0.141 4.585 4.527 0.332 0.000 0.298 217 F C 1.971 177.752 175.800 -0.032 0.000 1.096 217 F CA 1.988 59.974 58.000 -0.023 0.000 1.275 217 F CB -0.453 38.523 39.000 -0.040 0.000 1.008 217 F HN 0.317 nan 8.300 nan 0.000 0.480 218 N N -0.296 118.421 118.700 0.028 0.000 2.453 218 N HA -0.121 4.813 4.740 0.323 0.000 0.183 218 N C 1.134 176.591 175.510 -0.089 0.000 1.041 218 N CA 0.574 53.601 53.050 -0.039 0.000 0.900 218 N CB -0.083 38.429 38.487 0.041 0.000 0.961 218 N HN 0.311 nan 8.380 nan 0.000 0.443 219 K N 0.080 120.432 120.400 -0.080 0.000 2.374 219 K HA 0.107 4.621 4.320 0.323 0.000 0.196 219 K C 0.788 177.326 176.600 -0.104 0.000 1.023 219 K CA 0.041 56.286 56.287 -0.069 0.000 1.103 219 K CB 0.704 33.185 32.500 -0.032 0.000 0.848 219 K HN 0.148 nan 8.250 nan 0.000 0.528 220 G N 2.197 110.884 108.800 -0.188 0.000 2.168 220 G HA2 -0.320 3.834 3.960 0.323 0.000 0.257 220 G HA3 -0.320 3.834 3.960 0.323 0.000 0.257 220 G C 0.477 175.303 174.900 -0.123 0.000 0.997 220 G CA 0.784 45.758 45.100 -0.211 0.000 0.708 220 G HN 0.499 nan 8.290 nan 0.000 0.520 221 E N -0.993 119.160 120.200 -0.079 0.000 2.216 221 E HA 0.098 4.642 4.350 0.323 0.000 0.192 221 E C 1.231 177.834 176.600 0.004 0.000 0.988 221 E CA 1.047 57.432 56.400 -0.025 0.000 0.834 221 E CB 0.280 29.977 29.700 -0.004 0.000 0.772 221 E HN 0.366 nan 8.360 nan 0.000 0.479 222 T N -1.281 113.285 114.554 0.020 0.000 2.887 222 T HA 0.485 5.029 4.350 0.323 0.000 0.288 222 T C 0.424 175.199 174.700 0.124 0.000 1.021 222 T CA -0.203 61.953 62.100 0.094 0.000 1.000 222 T CB 1.712 70.672 68.868 0.153 0.000 1.034 222 T HN 0.005 nan 8.240 nan 0.000 0.467 223 A N 4.241 127.152 122.820 0.152 0.000 2.016 223 A HA 0.383 4.897 4.320 0.323 0.000 0.217 223 A C 0.844 178.662 177.584 0.390 0.000 1.162 223 A CA 0.834 52.987 52.037 0.194 0.000 0.662 223 A CB -0.183 18.899 19.000 0.137 0.000 0.812 223 A HN 0.747 nan 8.150 nan 0.000 0.450 224 M N -2.544 117.265 119.600 0.348 0.000 2.631 224 M HA 0.513 5.187 4.480 0.323 0.000 0.288 224 M C -0.715 175.656 176.300 0.118 0.000 1.260 224 M CA -0.321 55.126 55.300 0.244 0.000 0.842 224 M CB 2.479 35.135 32.600 0.093 0.000 1.743 224 M HN 0.030 nan 8.290 nan 0.000 0.461 225 T N 0.762 115.223 114.554 -0.155 0.000 2.821 225 T HA 0.722 5.266 4.350 0.323 0.000 0.306 225 T C -2.008 172.591 174.700 -0.168 0.000 1.313 225 T CA -0.559 61.440 62.100 -0.168 0.000 1.012 225 T CB 1.497 70.160 68.868 -0.340 0.000 1.298 225 T HN 0.563 nan 8.240 nan 0.000 0.502 226 I N 3.783 124.326 120.570 -0.045 0.000 2.410 226 I HA 0.537 4.901 4.170 0.323 0.000 0.286 226 I C -0.234 175.983 176.117 0.167 0.000 1.009 226 I CA -0.716 60.575 61.300 -0.015 0.000 1.111 226 I CB 1.487 39.391 38.000 -0.159 0.000 1.262 226 I HN 0.452 nan 8.210 nan 0.000 0.443 227 N N 3.130 121.871 118.700 0.069 0.000 3.106 227 N HA 0.595 5.529 4.740 0.323 0.000 0.253 227 N C -0.882 174.478 175.510 -0.249 0.000 1.506 227 N CA -0.347 52.751 53.050 0.081 0.000 0.876 227 N CB 2.500 40.983 38.487 -0.007 0.000 1.452 227 N HN 0.625 nan 8.380 nan 0.000 0.542 228 G N -0.224 108.029 108.800 -0.911 0.000 2.667 228 G HA2 0.493 4.647 3.960 0.323 0.000 0.310 228 G HA3 0.493 4.647 3.960 0.323 0.000 0.310 228 G C -1.997 171.902 174.900 -1.669 0.000 1.259 228 G CA -1.123 43.060 45.100 -1.528 0.000 1.019 228 G HN 0.334 nan 8.290 nan 0.000 0.496 229 P HA -0.083 nan 4.420 nan 0.000 0.219 229 P C 1.338 177.888 177.300 -1.251 0.000 1.146 229 P CA 1.292 63.219 63.100 -1.954 0.000 0.808 229 P CB -0.005 30.877 31.700 -1.364 0.000 0.779 230 W N -0.188 120.835 121.300 -0.462 0.000 2.468 230 W HA 0.129 4.922 4.660 0.222 0.000 0.262 230 W C 1.704 178.155 176.519 -0.114 0.000 1.241 230 W CA 0.868 58.076 57.345 -0.228 0.000 1.232 230 W CB -1.727 27.657 29.460 -0.127 0.000 1.124 230 W HN -0.126 nan 8.180 nan 0.000 0.597 231 A N -0.146 122.387 122.820 -0.479 0.000 2.132 231 A HA 0.084 4.598 4.320 0.323 0.000 0.213 231 A C 1.555 179.162 177.584 0.038 0.000 1.154 231 A CA 0.675 52.646 52.037 -0.111 0.000 0.753 231 A CB -1.105 17.777 19.000 -0.197 0.000 0.826 231 A HN 0.355 nan 8.150 nan 0.000 0.469 232 W N 1.648 122.865 121.300 -0.138 0.000 2.317 232 W HA -0.244 4.627 4.660 0.352 0.000 0.318 232 W C 2.719 179.223 176.519 -0.025 0.000 1.227 232 W CA 1.498 58.786 57.345 -0.095 0.000 1.269 232 W CB -1.713 27.756 29.460 0.015 0.000 1.155 232 W HN 0.530 nan 8.180 nan 0.000 0.484 233 S N 0.077 115.921 115.700 0.240 0.000 2.420 233 S HA -0.230 4.434 4.470 0.323 0.000 0.237 233 S C 1.527 176.200 174.600 0.122 0.000 1.023 233 S CA 1.531 59.832 58.200 0.168 0.000 0.991 233 S CB -0.996 62.284 63.200 0.135 0.000 0.792 233 S HN 0.406 nan 8.310 nan 0.000 0.488 234 N N 1.417 120.180 118.700 0.106 0.000 2.250 234 N HA 0.111 5.045 4.740 0.323 0.000 0.181 234 N C 1.750 177.290 175.510 0.050 0.000 1.017 234 N CA 1.467 54.567 53.050 0.082 0.000 0.866 234 N CB -0.235 38.310 38.487 0.096 0.000 0.985 234 N HN 0.477 nan 8.380 nan 0.000 0.429 235 I N 1.492 122.061 120.570 -0.001 0.000 2.286 235 I HA -0.189 4.175 4.170 0.323 0.000 0.245 235 I C 1.700 177.836 176.117 0.031 0.000 1.104 235 I CA 0.871 62.121 61.300 -0.082 0.000 1.397 235 I CB -0.306 37.400 38.000 -0.491 0.000 1.072 235 I HN -0.061 nan 8.210 nan 0.000 0.417 236 D N 1.047 121.518 120.400 0.119 0.000 2.103 236 D HA -0.190 4.644 4.640 0.323 0.000 0.190 236 D C 2.182 178.544 176.300 0.104 0.000 0.997 236 D CA 2.090 56.200 54.000 0.183 0.000 0.833 236 D CB -0.710 40.194 40.800 0.173 0.000 0.961 236 D HN 0.266 nan 8.370 nan 0.000 0.447 237 T N 0.823 115.424 114.554 0.079 0.000 2.699 237 T HA -0.198 4.346 4.350 0.323 0.000 0.268 237 T C 2.156 176.881 174.700 0.041 0.000 1.036 237 T CA 2.208 64.341 62.100 0.056 0.000 1.147 237 T CB -0.414 68.487 68.868 0.054 0.000 0.862 237 T HN 0.292 nan 8.240 nan 0.000 0.446 238 S N 0.713 116.435 115.700 0.037 0.000 2.400 238 S HA -0.147 4.517 4.470 0.323 0.000 0.232 238 S C 1.177 175.781 174.600 0.008 0.000 1.025 238 S CA 1.618 59.827 58.200 0.015 0.000 0.993 238 S CB -0.301 62.901 63.200 0.002 0.000 0.808 238 S HN 0.393 nan 8.310 nan 0.000 0.478 239 K N -0.624 119.794 120.400 0.029 0.000 3.399 239 K HA -0.057 4.457 4.320 0.323 0.000 0.298 239 K C -0.629 175.976 176.600 0.008 0.000 1.326 239 K CA 0.773 57.074 56.287 0.022 0.000 0.874 239 K CB -2.469 30.034 32.500 0.005 0.000 1.403 239 K HN 0.391 nan 8.250 nan 0.000 0.492 240 V N 1.310 121.233 119.914 0.015 0.000 2.649 240 V HA 0.153 4.467 4.120 0.323 0.000 0.292 240 V C 0.751 176.888 176.094 0.072 0.000 1.055 240 V CA -0.425 61.859 62.300 -0.026 0.000 1.023 240 V CB 1.417 33.149 31.823 -0.151 0.000 0.992 240 V HN 0.325 nan 8.190 nan 0.000 0.480 241 N N 3.991 122.690 118.700 -0.000 0.000 2.719 241 N HA 0.229 5.163 4.740 0.323 0.000 0.243 241 N C -0.774 174.709 175.510 -0.044 0.000 1.104 241 N CA -0.446 52.581 53.050 -0.039 0.000 0.981 241 N CB -0.010 38.435 38.487 -0.071 0.000 1.290 241 N HN 0.605 nan 8.380 nan 0.000 0.513 242 Y N 0.533 120.742 120.300 -0.152 0.000 2.534 242 Y HA 0.895 5.637 4.550 0.321 0.000 0.329 242 Y C 0.329 176.007 175.900 -0.370 0.000 1.154 242 Y CA -1.299 56.679 58.100 -0.204 0.000 1.192 242 Y CB 1.015 39.477 38.460 0.003 0.000 1.275 242 Y HN 0.239 nan 8.280 nan 0.000 0.491 243 G N 0.610 109.100 108.800 -0.517 0.000 2.563 243 G HA2 0.582 4.736 3.960 0.323 0.000 0.302 243 G HA3 0.582 4.736 3.960 0.323 0.000 0.302 243 G C -2.173 172.597 174.900 -0.217 0.000 1.301 243 G CA -1.100 43.663 45.100 -0.561 0.000 0.965 243 G HN 0.700 nan 8.290 nan 0.000 0.480 244 V N 0.456 120.315 119.914 -0.092 0.000 2.487 244 V HA 0.810 5.124 4.120 0.323 0.000 0.298 244 V C 0.245 176.377 176.094 0.063 0.000 1.028 244 V CA -0.449 61.852 62.300 0.000 0.000 0.860 244 V CB 1.225 32.972 31.823 -0.127 0.000 0.991 244 V HN 0.974 nan 8.190 nan 0.000 0.427 245 T N 2.495 117.105 114.554 0.093 0.000 2.681 245 T HA 0.499 5.043 4.350 0.323 0.000 0.296 245 T C -0.942 173.749 174.700 -0.014 0.000 1.157 245 T CA -0.317 61.807 62.100 0.040 0.000 1.025 245 T CB 1.956 70.854 68.868 0.049 0.000 1.441 245 T HN 0.527 nan 8.240 nan 0.000 0.504 246 V N 3.121 123.007 119.914 -0.045 0.000 2.673 246 V HA 0.349 4.663 4.120 0.323 0.000 0.303 246 V C 0.374 176.410 176.094 -0.098 0.000 1.046 246 V CA -0.007 62.255 62.300 -0.064 0.000 1.126 246 V CB -0.123 31.660 31.823 -0.067 0.000 0.934 246 V HN 0.717 nan 8.190 nan 0.000 0.487 247 L N 8.184 129.351 121.223 -0.093 0.000 2.482 247 L HA 0.262 4.796 4.340 0.323 0.000 0.273 247 L C -1.892 174.880 176.870 -0.164 0.000 1.228 247 L CA -1.331 53.428 54.840 -0.136 0.000 0.827 247 L CB 0.069 42.093 42.059 -0.058 0.000 1.099 247 L HN 0.555 nan 8.230 nan 0.000 0.494 248 P HA 0.110 nan 4.420 nan 0.000 0.274 248 P C -0.665 176.613 177.300 -0.036 0.000 1.237 248 P CA -0.505 62.407 63.100 -0.313 0.000 0.793 248 P CB 0.503 31.768 31.700 -0.725 0.000 0.977 249 T N -1.425 113.145 114.554 0.027 0.000 2.874 249 T HA 0.593 5.137 4.350 0.323 0.000 0.281 249 T C -0.844 174.028 174.700 0.287 0.000 0.994 249 T CA -0.416 61.754 62.100 0.118 0.000 1.015 249 T CB 0.321 69.199 68.868 0.016 0.000 1.028 249 T HN 0.264 nan 8.240 nan 0.000 0.523 250 F N 1.248 121.212 119.950 0.024 0.000 2.562 250 F HA 0.483 5.204 4.527 0.323 0.000 0.319 250 F C 0.349 176.074 175.800 -0.124 0.000 1.154 250 F CA -1.063 56.877 58.000 -0.100 0.000 0.931 250 F CB 1.342 40.184 39.000 -0.263 0.000 1.198 250 F HN 0.896 nan 8.300 nan 0.000 0.444 251 K N 4.366 124.302 120.400 -0.774 0.000 3.069 251 K HA -0.199 4.315 4.320 0.323 0.000 0.267 251 K C 0.896 177.323 176.600 -0.288 0.000 1.082 251 K CA 0.903 56.826 56.287 -0.607 0.000 0.782 251 K CB -1.691 30.356 32.500 -0.755 0.000 1.230 251 K HN 1.519 nan 8.250 nan 0.000 0.488 252 G N -0.522 108.164 108.800 -0.190 0.000 2.162 252 G HA2 -0.317 3.837 3.960 0.323 0.000 0.260 252 G HA3 -0.317 3.837 3.960 0.323 0.000 0.260 252 G C -0.144 174.710 174.900 -0.075 0.000 0.976 252 G CA 0.630 45.666 45.100 -0.107 0.000 0.655 252 G HN 0.279 nan 8.290 nan 0.000 0.533 253 Q N 0.393 120.150 119.800 -0.071 0.000 2.245 253 Q HA 0.500 5.034 4.340 0.323 0.000 0.256 253 Q C -2.436 173.566 176.000 0.003 0.000 0.942 253 Q CA -2.254 53.527 55.803 -0.037 0.000 0.896 253 Q CB 1.776 30.488 28.738 -0.043 0.000 1.272 253 Q HN 0.223 nan 8.270 nan 0.000 0.442 254 P HA 0.051 nan 4.420 nan 0.000 0.269 254 P C -0.377 176.927 177.300 0.007 0.000 1.209 254 P CA 0.045 63.142 63.100 -0.004 0.000 0.776 254 P CB 0.568 32.248 31.700 -0.033 0.000 0.876 255 S N 1.767 117.490 115.700 0.038 0.000 2.572 255 S HA 0.122 4.786 4.470 0.323 0.000 0.279 255 S C 0.399 174.969 174.600 -0.049 0.000 1.341 255 S CA 0.079 58.297 58.200 0.030 0.000 1.043 255 S CB -0.058 63.216 63.200 0.124 0.000 0.887 255 S HN 0.275 nan 8.310 nan 0.000 0.516 256 K N 3.164 123.493 120.400 -0.118 0.000 2.562 256 K HA 0.316 4.830 4.320 0.323 0.000 0.206 256 K C -2.609 173.914 176.600 -0.128 0.000 1.033 256 K CA -1.935 54.278 56.287 -0.124 0.000 1.029 256 K CB 1.033 33.437 32.500 -0.159 0.000 1.393 256 K HN 0.334 nan 8.250 nan 0.000 0.539 257 P HA 0.097 nan 4.420 nan 0.000 0.277 257 P C -0.540 176.759 177.300 -0.001 0.000 1.240 257 P CA -0.381 62.678 63.100 -0.069 0.000 0.798 257 P CB 0.621 32.290 31.700 -0.051 0.000 0.979 258 F N 0.422 120.428 119.950 0.094 0.000 2.471 258 F HA 0.133 4.822 4.527 0.271 0.000 0.353 258 F C 0.759 176.658 175.800 0.164 0.000 1.113 258 F CA 0.122 58.216 58.000 0.156 0.000 1.262 258 F CB 0.384 39.506 39.000 0.202 0.000 1.146 258 F HN -0.020 nan 8.300 nan 0.000 0.578 259 V N 2.448 122.613 119.914 0.418 0.000 2.398 259 V HA 0.665 4.979 4.120 0.323 0.000 0.286 259 V C 0.349 176.662 176.094 0.366 0.000 1.026 259 V CA -0.839 61.649 62.300 0.313 0.000 0.868 259 V CB 1.191 33.159 31.823 0.242 0.000 0.982 259 V HN 0.885 nan 8.190 nan 0.000 0.443 260 G N 2.992 111.984 108.800 0.320 0.000 2.379 260 G HA2 0.618 4.772 3.960 0.323 0.000 0.327 260 G HA3 0.618 4.772 3.960 0.323 0.000 0.327 260 G C -1.159 173.863 174.900 0.203 0.000 1.145 260 G CA -0.485 44.809 45.100 0.323 0.000 0.905 260 G HN 0.558 nan 8.290 nan 0.000 0.466 261 V N 3.315 123.373 119.914 0.241 0.000 2.443 261 V HA 0.243 4.557 4.120 0.323 0.000 0.293 261 V C -0.094 176.007 176.094 0.011 0.000 1.021 261 V CA -0.808 61.505 62.300 0.021 0.000 0.848 261 V CB 1.398 33.104 31.823 -0.196 0.000 0.998 261 V HN 0.756 nan 8.190 nan 0.000 0.424 262 L N 5.445 126.659 121.223 -0.016 0.000 2.477 262 L HA 0.383 4.917 4.340 0.323 0.000 0.272 262 L C 0.325 177.201 176.870 0.010 0.000 1.157 262 L CA 1.423 56.254 54.840 -0.015 0.000 0.889 262 L CB 0.536 42.613 42.059 0.031 0.000 1.158 262 L HN 0.719 nan 8.230 nan 0.000 0.473 263 S N 3.388 119.053 115.700 -0.058 0.000 2.599 263 S HA 0.905 5.569 4.470 0.323 0.000 0.294 263 S C -0.766 173.840 174.600 0.011 0.000 1.094 263 S CA -0.371 57.785 58.200 -0.073 0.000 0.931 263 S CB 1.864 64.880 63.200 -0.306 0.000 1.093 263 S HN 0.894 nan 8.310 nan 0.000 0.488 264 A N 1.249 124.104 122.820 0.059 0.000 2.319 264 A HA 0.810 5.324 4.320 0.323 0.000 0.310 264 A C 0.038 177.738 177.584 0.193 0.000 1.152 264 A CA -0.595 51.325 52.037 -0.195 0.000 0.783 264 A CB 0.777 19.447 19.000 -0.549 0.000 1.184 264 A HN 0.898 nan 8.150 nan 0.000 0.474 265 G N 0.999 109.882 108.800 0.139 0.000 2.481 265 G HA2 0.609 4.763 3.960 0.323 0.000 0.315 265 G HA3 0.609 4.763 3.960 0.323 0.000 0.315 265 G C -0.845 173.997 174.900 -0.097 0.000 1.231 265 G CA -0.642 44.458 45.100 0.000 0.000 0.968 265 G HN 0.667 nan 8.290 nan 0.000 0.482 266 I N 1.481 122.024 120.570 -0.046 0.000 2.359 266 I HA 0.163 4.527 4.170 0.323 0.000 0.294 266 I C 0.038 176.132 176.117 -0.038 0.000 0.987 266 I CA -0.970 60.312 61.300 -0.031 0.000 1.225 266 I CB 1.663 39.678 38.000 0.027 0.000 1.366 266 I HN 0.320 nan 8.210 nan 0.000 0.466 267 N N 4.561 123.248 118.700 -0.022 0.000 2.440 267 N HA 0.023 4.957 4.740 0.323 0.000 0.265 267 N C 0.889 176.382 175.510 -0.029 0.000 1.239 267 N CA 0.327 53.389 53.050 0.019 0.000 0.909 267 N CB 1.434 39.920 38.487 -0.001 0.000 1.066 267 N HN 0.797 nan 8.380 nan 0.000 0.474 268 A N 4.087 126.886 122.820 -0.035 0.000 2.024 268 A HA -0.099 4.415 4.320 0.323 0.000 0.220 268 A C 1.869 179.418 177.584 -0.057 0.000 1.164 268 A CA 1.832 53.844 52.037 -0.043 0.000 0.643 268 A CB -0.516 18.456 19.000 -0.047 0.000 0.806 268 A HN 0.758 nan 8.150 nan 0.000 0.451 269 A N -0.885 121.885 122.820 -0.084 0.000 2.208 269 A HA 0.521 5.035 4.320 0.323 0.000 0.209 269 A C 1.422 178.959 177.584 -0.079 0.000 1.161 269 A CA 0.895 52.877 52.037 -0.091 0.000 0.782 269 A CB -0.998 17.926 19.000 -0.127 0.000 0.816 269 A HN 0.796 nan 8.150 nan 0.000 0.477 270 S N 0.946 116.605 115.700 -0.069 0.000 2.549 270 S HA 0.453 5.117 4.470 0.323 0.000 0.279 270 S C -1.022 173.552 174.600 -0.043 0.000 1.321 270 S CA -1.295 56.868 58.200 -0.062 0.000 1.054 270 S CB 0.147 63.312 63.200 -0.058 0.000 0.899 270 S HN 0.124 nan 8.310 nan 0.000 0.497 271 P HA 0.088 nan 4.420 nan 0.000 0.249 271 P C -0.286 177.005 177.300 -0.015 0.000 1.229 271 P CA 0.330 63.415 63.100 -0.026 0.000 0.788 271 P CB 0.174 31.857 31.700 -0.027 0.000 1.072 272 N N 0.178 118.867 118.700 -0.018 0.000 2.458 272 N HA 0.118 5.052 4.740 0.323 0.000 0.274 272 N C 0.825 176.336 175.510 0.003 0.000 1.242 272 N CA -0.146 52.901 53.050 -0.005 0.000 0.904 272 N CB 0.416 38.894 38.487 -0.015 0.000 1.206 272 N HN 0.209 nan 8.380 nan 0.000 0.510 273 K N 0.550 120.954 120.400 0.006 0.000 2.147 273 K HA -0.052 4.462 4.320 0.323 0.000 0.205 273 K C 1.326 177.949 176.600 0.038 0.000 1.049 273 K CA 0.828 57.126 56.287 0.019 0.000 0.936 273 K CB 0.342 32.853 32.500 0.017 0.000 0.722 273 K HN 0.102 nan 8.250 nan 0.000 0.446 274 E N 1.064 121.289 120.200 0.041 0.000 2.072 274 E HA -0.088 4.456 4.350 0.323 0.000 0.190 274 E C 2.115 178.763 176.600 0.080 0.000 0.982 274 E CA 0.783 57.217 56.400 0.056 0.000 0.803 274 E CB -0.089 29.640 29.700 0.049 0.000 0.755 274 E HN 0.287 nan 8.360 nan 0.000 0.453 275 L N 0.487 121.761 121.223 0.085 0.000 2.046 275 L HA -0.179 4.355 4.340 0.323 0.000 0.208 275 L C 2.536 179.441 176.870 0.059 0.000 1.077 275 L CA 1.185 56.109 54.840 0.140 0.000 0.747 275 L CB -0.492 41.652 42.059 0.140 0.000 0.896 275 L HN 0.067 nan 8.230 nan 0.000 0.432 276 A N 1.039 123.866 122.820 0.012 0.000 1.883 276 A HA -0.284 4.230 4.320 0.323 0.000 0.217 276 A C 2.257 179.859 177.584 0.031 0.000 1.186 276 A CA 2.284 54.317 52.037 -0.006 0.000 0.624 276 A CB -0.491 18.510 19.000 0.001 0.000 0.822 276 A HN 0.460 nan 8.150 nan 0.000 0.444 277 K N -0.329 120.102 120.400 0.052 0.000 2.148 277 K HA -0.124 4.390 4.320 0.323 0.000 0.204 277 K C 1.497 178.080 176.600 -0.028 0.000 1.050 277 K CA 1.910 58.219 56.287 0.037 0.000 0.942 277 K CB -0.168 32.394 32.500 0.103 0.000 0.724 277 K HN 0.307 nan 8.250 nan 0.000 0.446 278 E N 0.046 120.277 120.200 0.051 0.000 2.076 278 E HA -0.019 4.525 4.350 0.323 0.000 0.190 278 E C 1.535 178.209 176.600 0.123 0.000 0.979 278 E CA 0.962 57.439 56.400 0.128 0.000 0.807 278 E CB -0.409 29.430 29.700 0.232 0.000 0.761 278 E HN 0.393 nan 8.360 nan 0.000 0.454 279 F N 0.909 120.705 119.950 -0.256 0.000 2.046 279 F HA -0.199 4.520 4.527 0.321 0.000 0.297 279 F C 1.777 177.470 175.800 -0.179 0.000 1.123 279 F CA 1.494 59.159 58.000 -0.558 0.000 1.199 279 F CB -0.320 38.090 39.000 -0.984 0.000 0.972 279 F HN -0.031 nan 8.300 nan 0.000 0.474 280 L N 0.175 121.305 121.223 -0.155 0.000 1.989 280 L HA -0.228 4.306 4.340 0.323 0.000 0.211 280 L C 2.456 179.101 176.870 -0.375 0.000 1.071 280 L CA 2.074 56.723 54.840 -0.319 0.000 0.749 280 L CB -0.892 40.888 42.059 -0.464 0.000 0.890 280 L HN 0.223 nan 8.230 nan 0.000 0.431 281 E N -0.329 119.624 120.200 -0.411 0.000 2.152 281 E HA -0.107 4.437 4.350 0.323 0.000 0.192 281 E C 1.218 177.797 176.600 -0.034 0.000 0.983 281 E CA 0.800 56.967 56.400 -0.387 0.000 0.818 281 E CB -0.014 29.256 29.700 -0.716 0.000 0.758 281 E HN 0.506 nan 8.360 nan 0.000 0.467 282 N N -0.987 117.725 118.700 0.020 0.000 2.184 282 N HA 0.062 4.996 4.740 0.323 0.000 0.206 282 N C 0.424 175.879 175.510 -0.091 0.000 1.151 282 N CA 0.349 53.427 53.050 0.047 0.000 0.878 282 N CB 0.568 39.128 38.487 0.122 0.000 1.014 282 N HN 0.168 nan 8.380 nan 0.000 0.512 283 Y N -0.075 120.101 120.300 -0.206 0.000 2.678 283 Y HA 0.227 4.970 4.550 0.322 0.000 0.274 283 Y C 1.865 177.563 175.900 -0.337 0.000 1.114 283 Y CA -0.196 57.745 58.100 -0.265 0.000 1.274 283 Y CB -0.301 37.929 38.460 -0.384 0.000 1.438 283 Y HN -0.141 nan 8.280 nan 0.000 0.493 284 L N 0.141 121.154 121.223 -0.350 0.000 2.023 284 L HA 0.061 4.595 4.340 0.323 0.000 0.205 284 L C 0.764 177.572 176.870 -0.103 0.000 1.073 284 L CA 1.733 56.415 54.840 -0.264 0.000 0.745 284 L CB -0.514 41.354 42.059 -0.319 0.000 0.900 284 L HN 0.102 nan 8.230 nan 0.000 0.435 285 L N 1.412 122.611 121.223 -0.040 0.000 2.672 285 L HA 0.187 4.721 4.340 0.323 0.000 0.238 285 L C -0.102 176.788 176.870 0.035 0.000 1.392 285 L CA -0.045 54.827 54.840 0.053 0.000 1.238 285 L CB -1.290 40.894 42.059 0.208 0.000 1.548 285 L HN 0.414 nan 8.230 nan 0.000 0.423 286 T N -6.498 108.027 114.554 -0.049 0.000 2.883 286 T HA 0.283 4.827 4.350 0.323 0.000 0.296 286 T C 0.587 175.192 174.700 -0.159 0.000 1.117 286 T CA -0.874 61.178 62.100 -0.080 0.000 1.006 286 T CB 1.985 70.788 68.868 -0.108 0.000 1.191 286 T HN -0.038 nan 8.240 nan 0.000 0.508 287 D N 0.820 121.126 120.400 -0.157 0.000 2.133 287 D HA -0.093 4.741 4.640 0.323 0.000 0.195 287 D C 1.704 177.757 176.300 -0.412 0.000 0.997 287 D CA 1.643 55.466 54.000 -0.296 0.000 0.840 287 D CB -0.001 40.736 40.800 -0.106 0.000 0.947 287 D HN 0.791 nan 8.370 nan 0.000 0.452 288 E N -0.000 120.059 120.200 -0.235 0.000 2.152 288 E HA 0.026 4.570 4.350 0.323 0.000 0.192 288 E C 2.179 178.670 176.600 -0.183 0.000 0.983 288 E CA 1.017 57.303 56.400 -0.188 0.000 0.818 288 E CB -0.478 29.152 29.700 -0.117 0.000 0.758 288 E HN 0.283 nan 8.360 nan 0.000 0.467 289 G N 1.043 109.735 108.800 -0.179 0.000 2.394 289 G HA2 -0.181 3.973 3.960 0.323 0.000 0.214 289 G HA3 -0.181 3.973 3.960 0.323 0.000 0.214 289 G C 1.540 176.351 174.900 -0.149 0.000 1.176 289 G CA 0.406 45.426 45.100 -0.133 0.000 0.786 289 G HN 0.119 nan 8.290 nan 0.000 0.533 290 L N 0.338 121.423 121.223 -0.230 0.000 2.083 290 L HA -0.048 4.486 4.340 0.323 0.000 0.209 290 L C 2.739 179.473 176.870 -0.227 0.000 1.083 290 L CA 1.568 56.289 54.840 -0.198 0.000 0.752 290 L CB -0.353 41.602 42.059 -0.173 0.000 0.899 290 L HN 0.392 nan 8.230 nan 0.000 0.433 291 E N 0.616 120.538 120.200 -0.463 0.000 2.051 291 E HA -0.231 4.313 4.350 0.323 0.000 0.192 291 E C 2.236 178.799 176.600 -0.062 0.000 0.991 291 E CA 1.313 57.572 56.400 -0.235 0.000 0.799 291 E CB -0.035 29.510 29.700 -0.258 0.000 0.748 291 E HN 0.400 nan 8.360 nan 0.000 0.449 292 A N 0.403 123.180 122.820 -0.072 0.000 1.933 292 A HA -0.134 4.380 4.320 0.323 0.000 0.218 292 A C 2.405 179.978 177.584 -0.018 0.000 1.175 292 A CA 1.557 53.578 52.037 -0.027 0.000 0.628 292 A CB -0.627 18.365 19.000 -0.014 0.000 0.814 292 A HN 0.241 nan 8.150 nan 0.000 0.444 293 V N 0.382 120.282 119.914 -0.022 0.000 2.283 293 V HA -0.239 4.075 4.120 0.323 0.000 0.243 293 V C 2.374 178.465 176.094 -0.005 0.000 1.039 293 V CA 2.239 64.526 62.300 -0.022 0.000 1.016 293 V CB -1.107 30.701 31.823 -0.025 0.000 0.650 293 V HN 0.728 nan 8.190 nan 0.000 0.449 294 N N 0.232 118.956 118.700 0.041 0.000 2.094 294 N HA -0.231 4.703 4.740 0.323 0.000 0.191 294 N C 1.790 177.334 175.510 0.056 0.000 1.023 294 N CA 1.592 54.694 53.050 0.086 0.000 0.857 294 N CB -0.185 38.425 38.487 0.206 0.000 1.013 294 N HN 0.395 nan 8.380 nan 0.000 0.426 295 K N -0.360 120.066 120.400 0.042 0.000 2.152 295 K HA -0.163 4.351 4.320 0.323 0.000 0.206 295 K C 1.346 177.943 176.600 -0.005 0.000 1.048 295 K CA 1.465 57.767 56.287 0.025 0.000 0.933 295 K CB -0.114 32.396 32.500 0.018 0.000 0.721 295 K HN 0.285 nan 8.250 nan 0.000 0.447 296 D N 0.072 120.453 120.400 -0.032 0.000 2.110 296 D HA -0.027 4.807 4.640 0.323 0.000 0.202 296 D C -0.287 175.966 176.300 -0.079 0.000 0.975 296 D CA 1.250 55.202 54.000 -0.080 0.000 0.839 296 D CB 0.411 41.131 40.800 -0.133 0.000 0.996 296 D HN -0.172 nan 8.370 nan 0.000 0.464 297 K N -0.335 120.032 120.400 -0.056 0.000 2.565 297 K HA 0.345 4.860 4.320 0.323 0.000 0.251 297 K C -2.694 173.906 176.600 0.001 0.000 0.956 297 K CA -1.855 54.411 56.287 -0.036 0.000 0.809 297 K CB 2.638 35.099 32.500 -0.067 0.000 1.267 297 K HN -0.135 nan 8.250 nan 0.000 0.438 298 P HA 0.002 nan 4.420 nan 0.000 0.266 298 P C 0.037 177.361 177.300 0.040 0.000 1.195 298 P CA 0.090 63.223 63.100 0.054 0.000 0.768 298 P CB 0.797 32.546 31.700 0.082 0.000 0.838 299 L N 1.483 122.741 121.223 0.059 0.000 2.477 299 L HA 0.176 4.710 4.340 0.323 0.000 0.220 299 L C 1.648 178.541 176.870 0.038 0.000 1.106 299 L CA 1.054 55.923 54.840 0.049 0.000 0.851 299 L CB -0.606 41.504 42.059 0.085 0.000 0.994 299 L HN 0.754 nan 8.230 nan 0.000 0.462 300 G N 0.215 109.046 108.800 0.051 0.000 2.488 300 G HA2 -0.231 3.923 3.960 0.323 0.000 0.237 300 G HA3 -0.231 3.923 3.960 0.323 0.000 0.237 300 G C -0.050 174.890 174.900 0.066 0.000 1.209 300 G CA -0.321 44.810 45.100 0.052 0.000 0.929 300 G HN 0.438 nan 8.290 nan 0.000 0.578 301 A N -0.302 122.555 122.820 0.062 0.000 2.371 301 A HA 0.756 5.270 4.320 0.323 0.000 0.257 301 A C 0.778 178.399 177.584 0.062 0.000 1.089 301 A CA 0.755 52.823 52.037 0.052 0.000 0.794 301 A CB 0.542 19.567 19.000 0.043 0.000 1.029 301 A HN 2.339 nan 8.150 nan 0.000 0.488 302 V N -1.444 118.519 119.914 0.082 0.000 2.919 302 V HA 0.797 5.111 4.120 0.323 0.000 0.316 302 V C 0.843 177.023 176.094 0.143 0.000 1.077 302 V CA -0.091 62.278 62.300 0.115 0.000 0.977 302 V CB 1.190 33.118 31.823 0.176 0.000 1.039 302 V HN 1.342 nan 8.190 nan 0.000 0.441 303 A N 1.991 124.862 122.820 0.084 0.000 2.016 303 A HA 0.237 4.751 4.320 0.323 0.000 0.217 303 A C 1.125 178.748 177.584 0.066 0.000 1.162 303 A CA 0.649 52.724 52.037 0.063 0.000 0.662 303 A CB -0.443 18.464 19.000 -0.155 0.000 0.812 303 A HN 1.025 nan 8.150 nan 0.000 0.450 304 L N 1.030 122.275 121.223 0.037 0.000 2.456 304 L HA 0.168 4.702 4.340 0.323 0.000 0.277 304 L C 1.033 177.888 176.870 -0.025 0.000 1.124 304 L CA 0.247 55.065 54.840 -0.036 0.000 0.880 304 L CB 0.165 42.240 42.059 0.027 0.000 1.192 304 L HN 0.273 nan 8.230 nan 0.000 0.463 305 K N 1.575 121.823 120.400 -0.253 0.000 2.089 305 K HA -0.237 4.277 4.320 0.323 0.000 0.210 305 K C 2.076 178.648 176.600 -0.045 0.000 1.048 305 K CA 1.988 58.084 56.287 -0.318 0.000 0.926 305 K CB -0.220 31.992 32.500 -0.480 0.000 0.714 305 K HN 0.898 nan 8.250 nan 0.000 0.448 306 S N 0.098 115.786 115.700 -0.019 0.000 2.356 306 S HA -0.213 4.451 4.470 0.323 0.000 0.223 306 S C 2.087 176.765 174.600 0.129 0.000 1.032 306 S CA 1.042 59.268 58.200 0.042 0.000 1.005 306 S CB -0.586 62.629 63.200 0.025 0.000 0.867 306 S HN 0.380 nan 8.310 nan 0.000 0.449 307 Y N 2.318 122.622 120.300 0.006 0.000 2.337 307 Y HA 0.172 4.915 4.550 0.321 0.000 0.293 307 Y C 2.423 178.356 175.900 0.055 0.000 1.123 307 Y CA 1.224 59.339 58.100 0.025 0.000 1.201 307 Y CB -0.533 37.938 38.460 0.019 0.000 1.011 307 Y HN 0.364 nan 8.280 nan 0.000 0.545 308 E N 0.843 121.087 120.200 0.074 0.000 2.110 308 E HA -0.206 4.338 4.350 0.323 0.000 0.193 308 E C 1.844 178.444 176.600 0.000 0.000 0.988 308 E CA 1.901 58.327 56.400 0.044 0.000 0.804 308 E CB -0.245 29.614 29.700 0.265 0.000 0.745 308 E HN 0.589 nan 8.360 nan 0.000 0.458 309 E N -0.000 120.225 120.200 0.043 0.000 2.204 309 E HA -0.204 4.340 4.350 0.323 0.000 0.195 309 E C 1.909 178.494 176.600 -0.025 0.000 0.990 309 E CA 1.144 57.560 56.400 0.027 0.000 0.821 309 E CB -0.056 29.670 29.700 0.043 0.000 0.750 309 E HN 0.428 nan 8.360 nan 0.000 0.477 310 E N 0.537 120.694 120.200 -0.072 0.000 2.076 310 E HA -0.129 4.415 4.350 0.323 0.000 0.190 310 E C 2.076 178.576 176.600 -0.166 0.000 0.979 310 E CA 0.404 56.745 56.400 -0.099 0.000 0.807 310 E CB 0.098 29.755 29.700 -0.071 0.000 0.761 310 E HN 0.219 nan 8.360 nan 0.000 0.454 311 L N 0.604 121.652 121.223 -0.291 0.000 2.131 311 L HA -0.099 4.435 4.340 0.323 0.000 0.210 311 L C 2.487 179.290 176.870 -0.113 0.000 1.092 311 L CA 0.866 55.559 54.840 -0.246 0.000 0.759 311 L CB -0.395 41.462 42.059 -0.338 0.000 0.903 311 L HN 0.198 nan 8.230 nan 0.000 0.435 312 A N -0.265 122.508 122.820 -0.079 0.000 2.259 312 A HA -0.159 4.355 4.320 0.323 0.000 0.212 312 A C 2.065 179.622 177.584 -0.046 0.000 1.178 312 A CA 1.007 53.018 52.037 -0.043 0.000 0.734 312 A CB -0.395 18.594 19.000 -0.017 0.000 0.774 312 A HN 0.345 nan 8.150 nan 0.000 0.481 313 K N -0.017 120.351 120.400 -0.054 0.000 2.439 313 K HA -0.065 4.449 4.320 0.323 0.000 0.197 313 K C 0.010 176.572 176.600 -0.063 0.000 1.041 313 K CA 0.497 56.754 56.287 -0.051 0.000 0.970 313 K CB 0.077 32.549 32.500 -0.045 0.000 0.773 313 K HN 0.402 nan 8.250 nan 0.000 0.479 314 D N 1.221 121.579 120.400 -0.069 0.000 2.347 314 D HA 0.050 4.884 4.640 0.323 0.000 0.235 314 D C -1.674 174.566 176.300 -0.100 0.000 1.149 314 D CA -2.495 51.450 54.000 -0.091 0.000 0.850 314 D CB 1.516 42.270 40.800 -0.077 0.000 1.061 314 D HN -0.095 nan 8.370 nan 0.000 0.487 315 P HA -0.101 nan 4.420 nan 0.000 0.222 315 P C 1.050 178.269 177.300 -0.134 0.000 1.147 315 P CA 0.645 63.678 63.100 -0.111 0.000 0.790 315 P CB 0.522 32.155 31.700 -0.111 0.000 0.780 316 R N -0.415 119.949 120.500 -0.227 0.000 2.092 316 R HA 0.035 4.569 4.340 0.323 0.000 0.231 316 R C 2.546 178.828 176.300 -0.031 0.000 1.119 316 R CA 1.030 56.931 56.100 -0.331 0.000 0.970 316 R CB -0.678 29.079 30.300 -0.906 0.000 0.864 316 R HN 0.244 nan 8.270 nan 0.000 0.440 317 I N 0.511 121.091 120.570 0.016 0.000 2.353 317 I HA -0.179 4.185 4.170 0.323 0.000 0.248 317 I C 2.546 178.696 176.117 0.054 0.000 1.119 317 I CA 0.925 62.299 61.300 0.123 0.000 1.417 317 I CB -0.288 37.767 38.000 0.092 0.000 1.078 317 I HN 0.162 nan 8.210 nan 0.000 0.421 318 A N 0.790 123.611 122.820 0.001 0.000 1.902 318 A HA -0.169 4.345 4.320 0.323 0.000 0.217 318 A C 2.524 180.101 177.584 -0.011 0.000 1.181 318 A CA 1.881 53.910 52.037 -0.014 0.000 0.623 318 A CB -0.785 18.198 19.000 -0.028 0.000 0.818 318 A HN 0.420 nan 8.150 nan 0.000 0.443 319 A N -1.042 121.778 122.820 -0.000 0.000 1.898 319 A HA -0.049 4.465 4.320 0.323 0.000 0.216 319 A C 2.302 179.902 177.584 0.026 0.000 1.181 319 A CA 2.220 54.260 52.037 0.005 0.000 0.620 319 A CB -1.281 17.726 19.000 0.011 0.000 0.819 319 A HN 0.425 nan 8.150 nan 0.000 0.442 320 T N -0.100 114.502 114.554 0.080 0.000 2.607 320 T HA -0.256 4.288 4.350 0.323 0.000 0.267 320 T C 1.955 176.669 174.700 0.023 0.000 1.049 320 T CA 2.184 64.339 62.100 0.091 0.000 1.162 320 T CB -0.350 68.614 68.868 0.161 0.000 0.863 320 T HN 0.482 nan 8.240 nan 0.000 0.424 321 M N 1.385 120.985 119.600 -0.000 0.000 2.108 321 M HA -0.075 4.599 4.480 0.323 0.000 0.261 321 M C 2.100 178.328 176.300 -0.120 0.000 1.066 321 M CA 1.745 57.005 55.300 -0.067 0.000 1.107 321 M CB -0.458 32.080 32.600 -0.104 0.000 1.356 321 M HN 0.266 nan 8.290 nan 0.000 0.406 322 E N -0.502 119.643 120.200 -0.092 0.000 2.085 322 E HA -0.234 4.310 4.350 0.323 0.000 0.194 322 E C 1.723 178.253 176.600 -0.117 0.000 0.994 322 E CA 1.446 57.783 56.400 -0.106 0.000 0.801 322 E CB -0.078 29.581 29.700 -0.069 0.000 0.743 322 E HN 0.590 nan 8.360 nan 0.000 0.453 323 N N 0.194 118.845 118.700 -0.082 0.000 2.142 323 N HA -0.128 4.806 4.740 0.323 0.000 0.186 323 N C 1.667 177.117 175.510 -0.100 0.000 1.023 323 N CA 1.253 54.261 53.050 -0.071 0.000 0.852 323 N CB -0.351 38.117 38.487 -0.033 0.000 0.998 323 N HN 0.202 nan 8.380 nan 0.000 0.424 324 A N 1.214 123.971 122.820 -0.104 0.000 1.933 324 A HA -0.159 4.355 4.320 0.323 0.000 0.218 324 A C 2.102 179.447 177.584 -0.398 0.000 1.175 324 A CA 1.272 53.231 52.037 -0.130 0.000 0.628 324 A CB -0.557 18.439 19.000 -0.007 0.000 0.814 324 A HN 0.360 nan 8.150 nan 0.000 0.444 325 Q N -0.795 118.694 119.800 -0.517 0.000 2.291 325 Q HA -0.087 4.447 4.340 0.323 0.000 0.205 325 Q C 1.601 177.358 176.000 -0.405 0.000 0.970 325 Q CA 1.402 56.780 55.803 -0.708 0.000 0.876 325 Q CB -0.061 28.365 28.738 -0.519 0.000 0.935 325 Q HN 0.626 nan 8.270 nan 0.000 0.455 326 K N -0.298 119.953 120.400 -0.249 0.000 2.361 326 K HA 0.097 4.611 4.320 0.323 0.000 0.194 326 K C 0.842 177.374 176.600 -0.113 0.000 1.032 326 K CA 0.144 56.340 56.287 -0.151 0.000 1.048 326 K CB 0.645 33.080 32.500 -0.108 0.000 0.842 326 K HN 0.108 nan 8.250 nan 0.000 0.526 327 G N 1.023 109.756 108.800 -0.111 0.000 2.535 327 G HA2 0.043 4.197 3.960 0.323 0.000 0.282 327 G HA3 0.043 4.197 3.960 0.323 0.000 0.282 327 G C -1.078 173.824 174.900 0.003 0.000 1.350 327 G CA -0.375 44.698 45.100 -0.045 0.000 1.039 327 G HN 0.135 nan 8.290 nan 0.000 0.509 328 E N -0.614 119.632 120.200 0.077 0.000 2.129 328 E HA 0.342 4.886 4.350 0.323 0.000 0.268 328 E C -0.183 176.592 176.600 0.291 0.000 0.900 328 E CA -0.607 55.896 56.400 0.171 0.000 0.755 328 E CB 0.780 30.599 29.700 0.198 0.000 1.117 328 E HN 0.278 nan 8.360 nan 0.000 0.410 329 I N 4.463 125.172 120.570 0.231 0.000 2.752 329 I HA -0.071 4.293 4.170 0.323 0.000 0.289 329 I C 0.964 177.315 176.117 0.390 0.000 1.197 329 I CA 0.650 62.105 61.300 0.259 0.000 1.432 329 I CB 0.418 38.487 38.000 0.115 0.000 1.359 329 I HN 0.575 nan 8.210 nan 0.000 0.571 330 M N 9.061 128.927 119.600 0.443 0.000 2.268 330 M HA 0.190 4.864 4.480 0.323 0.000 0.349 330 M C -2.198 174.200 176.300 0.164 0.000 1.485 330 M CA -1.310 54.118 55.300 0.215 0.000 1.094 330 M CB 0.485 33.142 32.600 0.095 0.000 1.843 330 M HN 0.208 nan 8.290 nan 0.000 0.460 331 P HA -0.025 nan 4.420 nan 0.000 0.264 331 P C -0.581 176.601 177.300 -0.197 0.000 1.183 331 P CA 0.217 63.072 63.100 -0.408 0.000 0.763 331 P CB 0.326 31.568 31.700 -0.763 0.000 0.807 332 N N 3.445 122.140 118.700 -0.008 0.000 2.322 332 N HA 0.003 4.937 4.740 0.323 0.000 0.194 332 N C 0.481 176.029 175.510 0.064 0.000 1.126 332 N CA 0.028 53.115 53.050 0.061 0.000 0.845 332 N CB -0.613 38.010 38.487 0.226 0.000 0.976 332 N HN 0.413 nan 8.380 nan 0.000 0.475 333 I N -2.681 117.871 120.570 -0.029 0.000 2.764 333 I HA 0.341 4.705 4.170 0.323 0.000 0.294 333 I C -1.334 174.738 176.117 -0.075 0.000 1.045 333 I CA -1.886 59.402 61.300 -0.020 0.000 1.340 333 I CB 0.862 38.752 38.000 -0.183 0.000 1.436 333 I HN -0.296 nan 8.210 nan 0.000 0.567 334 P HA -0.157 nan 4.420 nan 0.000 0.218 334 P C 1.102 178.400 177.300 -0.003 0.000 1.149 334 P CA 1.424 64.524 63.100 0.001 0.000 0.817 334 P CB 0.093 31.810 31.700 0.029 0.000 0.785 335 Q N -1.307 118.454 119.800 -0.066 0.000 2.439 335 Q HA -0.072 4.462 4.340 0.323 0.000 0.211 335 Q C 2.055 178.150 176.000 0.158 0.000 0.978 335 Q CA 0.925 56.738 55.803 0.016 0.000 0.897 335 Q CB -0.831 27.841 28.738 -0.110 0.000 0.956 335 Q HN 0.142 nan 8.270 nan 0.000 0.483 336 M N -0.437 119.189 119.600 0.044 0.000 2.296 336 M HA -0.088 4.586 4.480 0.323 0.000 0.265 336 M C 1.454 177.807 176.300 0.087 0.000 1.064 336 M CA 1.307 56.623 55.300 0.026 0.000 1.109 336 M CB -0.106 32.425 32.600 -0.114 0.000 1.396 336 M HN 0.069 nan 8.290 nan 0.000 0.430 337 S N 0.202 116.015 115.700 0.189 0.000 2.383 337 S HA -0.038 4.626 4.470 0.323 0.000 0.227 337 S C 2.092 176.888 174.600 0.328 0.000 1.026 337 S CA 1.081 59.455 58.200 0.289 0.000 0.981 337 S CB -0.763 62.554 63.200 0.195 0.000 0.818 337 S HN 0.644 nan 8.310 nan 0.000 0.472 338 A N 1.376 124.375 122.820 0.298 0.000 1.898 338 A HA -0.028 4.486 4.320 0.323 0.000 0.216 338 A C 1.884 179.635 177.584 0.278 0.000 1.181 338 A CA 1.318 53.591 52.037 0.393 0.000 0.620 338 A CB -0.873 18.315 19.000 0.315 0.000 0.819 338 A HN 0.480 nan 8.150 nan 0.000 0.442 339 F N -0.585 119.349 119.950 -0.027 0.000 2.095 339 F HA -0.197 4.525 4.527 0.325 0.000 0.298 339 F C 1.994 177.639 175.800 -0.258 0.000 1.104 339 F CA 1.731 59.558 58.000 -0.288 0.000 1.232 339 F CB -0.575 38.113 39.000 -0.520 0.000 0.987 339 F HN 0.410 nan 8.300 nan 0.000 0.475 340 W N -0.363 121.058 121.300 0.201 0.000 2.315 340 W HA -0.293 4.542 4.660 0.292 0.000 0.323 340 W C 2.672 179.178 176.519 -0.021 0.000 1.233 340 W CA 1.864 59.261 57.345 0.086 0.000 1.267 340 W CB -1.422 28.115 29.460 0.128 0.000 1.160 340 W HN 0.336 nan 8.180 nan 0.000 0.474 341 Y N 0.876 121.298 120.300 0.203 0.000 2.145 341 Y HA -0.132 4.611 4.550 0.321 0.000 0.286 341 Y C 2.208 178.121 175.900 0.021 0.000 1.145 341 Y CA 1.549 59.710 58.100 0.102 0.000 1.148 341 Y CB -1.359 37.153 38.460 0.087 0.000 0.981 341 Y HN -0.089 nan 8.280 nan 0.000 0.507 342 A N 0.954 123.049 122.820 -1.209 0.000 1.851 342 A HA -0.161 4.353 4.320 0.323 0.000 0.216 342 A C 2.353 179.618 177.584 -0.533 0.000 1.195 342 A CA 2.615 54.031 52.037 -1.035 0.000 0.622 342 A CB -1.431 17.122 19.000 -0.745 0.000 0.831 342 A HN 0.413 nan 8.150 nan 0.000 0.444 343 V N 0.097 119.692 119.914 -0.532 0.000 2.490 343 V HA -0.240 4.074 4.120 0.323 0.000 0.250 343 V C 2.639 178.628 176.094 -0.176 0.000 1.061 343 V CA 2.295 64.344 62.300 -0.418 0.000 1.064 343 V CB -0.917 30.414 31.823 -0.819 0.000 0.670 343 V HN 0.703 nan 8.190 nan 0.000 0.461 344 R N 0.285 120.723 120.500 -0.103 0.000 2.083 344 R HA -0.177 4.357 4.340 0.323 0.000 0.237 344 R C 2.315 178.611 176.300 -0.007 0.000 1.137 344 R CA 2.416 58.532 56.100 0.028 0.000 0.951 344 R CB -0.743 29.619 30.300 0.103 0.000 0.851 344 R HN 0.486 nan 8.270 nan 0.000 0.434 345 T N 0.438 114.953 114.554 -0.065 0.000 2.708 345 T HA -0.084 4.460 4.350 0.323 0.000 0.266 345 T C 1.845 176.510 174.700 -0.059 0.000 1.037 345 T CA 1.372 63.442 62.100 -0.050 0.000 1.146 345 T CB -0.492 68.338 68.868 -0.064 0.000 0.865 345 T HN 0.483 nan 8.240 nan 0.000 0.435 346 A N 0.960 123.721 122.820 -0.098 0.000 1.917 346 A HA -0.106 4.408 4.320 0.323 0.000 0.219 346 A C 2.575 180.136 177.584 -0.039 0.000 1.182 346 A CA 1.681 53.673 52.037 -0.075 0.000 0.633 346 A CB -1.059 17.881 19.000 -0.101 0.000 0.819 346 A HN 0.373 nan 8.150 nan 0.000 0.448 347 V N -0.268 119.633 119.914 -0.021 0.000 2.379 347 V HA -0.181 4.133 4.120 0.323 0.000 0.245 347 V C 2.326 178.420 176.094 0.000 0.000 1.044 347 V CA 1.660 63.962 62.300 0.003 0.000 1.036 347 V CB -0.648 31.202 31.823 0.044 0.000 0.664 347 V HN 0.483 nan 8.190 nan 0.000 0.453 348 I N 0.955 121.528 120.570 0.005 0.000 2.361 348 I HA -0.144 4.220 4.170 0.323 0.000 0.251 348 I C 2.132 178.246 176.117 -0.005 0.000 1.133 348 I CA 1.141 62.443 61.300 0.003 0.000 1.413 348 I CB -1.232 36.776 38.000 0.013 0.000 1.073 348 I HN 0.318 nan 8.210 nan 0.000 0.424 349 N N 0.804 119.498 118.700 -0.009 0.000 2.135 349 N HA -0.032 4.902 4.740 0.323 0.000 0.186 349 N C 1.949 177.450 175.510 -0.015 0.000 1.027 349 N CA 1.618 54.661 53.050 -0.011 0.000 0.849 349 N CB -0.495 37.984 38.487 -0.013 0.000 1.002 349 N HN 0.339 nan 8.380 nan 0.000 0.425 350 A N 0.611 123.419 122.820 -0.019 0.000 1.972 350 A HA 0.079 4.593 4.320 0.323 0.000 0.219 350 A C 2.242 179.811 177.584 -0.024 0.000 1.169 350 A CA 1.808 53.832 52.037 -0.022 0.000 0.635 350 A CB -0.729 18.256 19.000 -0.025 0.000 0.810 350 A HN 0.313 nan 8.150 nan 0.000 0.446 351 A N 0.104 122.910 122.820 -0.024 0.000 1.929 351 A HA -0.001 4.513 4.320 0.323 0.000 0.216 351 A C 2.292 179.859 177.584 -0.027 0.000 1.176 351 A CA 1.909 53.929 52.037 -0.029 0.000 0.628 351 A CB -0.662 18.320 19.000 -0.030 0.000 0.816 351 A HN 0.989 nan 8.150 nan 0.000 0.444 352 S N -2.052 113.635 115.700 -0.021 0.000 2.605 352 S HA 0.393 5.057 4.470 0.323 0.000 0.217 352 S C 1.433 176.023 174.600 -0.017 0.000 0.958 352 S CA 1.013 59.202 58.200 -0.018 0.000 0.919 352 S CB -0.194 62.999 63.200 -0.012 0.000 0.780 352 S HN 1.838 nan 8.310 nan 0.000 0.507 353 G N 2.143 110.932 108.800 -0.018 0.000 2.245 353 G HA2 -0.420 3.734 3.960 0.323 0.000 0.264 353 G HA3 -0.420 3.734 3.960 0.323 0.000 0.264 353 G C 0.916 175.809 174.900 -0.012 0.000 0.985 353 G CA 0.503 45.593 45.100 -0.016 0.000 0.625 353 G HN 0.559 nan 8.290 nan 0.000 0.536 354 R N 0.128 120.621 120.500 -0.010 0.000 2.211 354 R HA 0.044 4.578 4.340 0.323 0.000 0.240 354 R C 1.195 177.491 176.300 -0.007 0.000 1.144 354 R CA 2.046 58.142 56.100 -0.007 0.000 0.992 354 R CB -0.010 30.287 30.300 -0.004 0.000 0.869 354 R HN 0.605 nan 8.270 nan 0.000 0.462 355 Q N -1.471 118.323 119.800 -0.010 0.000 2.482 355 Q HA 0.154 4.689 4.340 0.323 0.000 0.286 355 Q C -1.191 174.802 176.000 -0.013 0.000 1.007 355 Q CA -0.639 55.158 55.803 -0.010 0.000 0.801 355 Q CB 2.112 30.843 28.738 -0.012 0.000 1.455 355 Q HN 0.181 nan 8.270 nan 0.000 0.398 356 T N -2.366 112.181 114.554 -0.012 0.000 2.816 356 T HA 0.277 4.821 4.350 0.323 0.000 0.282 356 T C 1.159 175.850 174.700 -0.016 0.000 0.993 356 T CA -0.526 61.567 62.100 -0.013 0.000 0.994 356 T CB 0.703 69.566 68.868 -0.009 0.000 1.025 356 T HN 0.329 nan 8.240 nan 0.000 0.529 357 V N 1.286 121.191 119.914 -0.015 0.000 2.295 357 V HA -0.143 4.171 4.120 0.323 0.000 0.246 357 V C 2.601 178.684 176.094 -0.018 0.000 1.049 357 V CA 2.135 64.424 62.300 -0.018 0.000 1.024 357 V CB -0.791 31.022 31.823 -0.016 0.000 0.648 357 V HN 0.906 nan 8.190 nan 0.000 0.447 358 D N -0.243 120.149 120.400 -0.013 0.000 2.123 358 D HA -0.211 4.623 4.640 0.323 0.000 0.196 358 D C 2.084 178.376 176.300 -0.014 0.000 0.992 358 D CA 1.616 55.609 54.000 -0.012 0.000 0.833 358 D CB -0.012 40.785 40.800 -0.006 0.000 0.954 358 D HN 0.600 nan 8.370 nan 0.000 0.455 359 E N 0.949 121.141 120.200 -0.014 0.000 2.028 359 E HA -0.056 4.488 4.350 0.323 0.000 0.190 359 E C 2.278 178.865 176.600 -0.021 0.000 0.984 359 E CA 0.753 57.145 56.400 -0.014 0.000 0.800 359 E CB -0.081 29.612 29.700 -0.011 0.000 0.758 359 E HN 0.148 nan 8.360 nan 0.000 0.448 360 A N 1.201 124.006 122.820 -0.025 0.000 1.917 360 A HA -0.201 4.313 4.320 0.323 0.000 0.219 360 A C 2.189 179.744 177.584 -0.049 0.000 1.182 360 A CA 1.379 53.395 52.037 -0.035 0.000 0.633 360 A CB -0.690 18.290 19.000 -0.033 0.000 0.819 360 A HN 0.138 nan 8.150 nan 0.000 0.448 361 L N -0.993 120.204 121.223 -0.043 0.000 2.131 361 L HA -0.087 4.447 4.340 0.323 0.000 0.206 361 L C 2.597 179.438 176.870 -0.048 0.000 1.087 361 L CA 1.325 56.135 54.840 -0.051 0.000 0.767 361 L CB -0.415 41.618 42.059 -0.043 0.000 0.917 361 L HN 0.396 nan 8.230 nan 0.000 0.441 362 K N 0.654 121.034 120.400 -0.034 0.000 2.032 362 K HA -0.235 4.279 4.320 0.323 0.000 0.209 362 K C 1.497 178.081 176.600 -0.027 0.000 1.048 362 K CA 2.098 58.371 56.287 -0.025 0.000 0.927 362 K CB -0.095 32.397 32.500 -0.014 0.000 0.712 362 K HN 0.219 nan 8.250 nan 0.000 0.441 363 D N 0.316 120.698 120.400 -0.031 0.000 2.092 363 D HA -0.135 4.699 4.640 0.323 0.000 0.193 363 D C 1.817 178.085 176.300 -0.054 0.000 0.994 363 D CA 1.656 55.638 54.000 -0.030 0.000 0.828 363 D CB -0.310 40.473 40.800 -0.029 0.000 0.963 363 D HN 0.357 nan 8.370 nan 0.000 0.450 364 A N 0.509 123.272 122.820 -0.094 0.000 1.883 364 A HA -0.267 4.247 4.320 0.323 0.000 0.217 364 A C 2.162 179.675 177.584 -0.119 0.000 1.186 364 A CA 2.161 54.104 52.037 -0.158 0.000 0.624 364 A CB -0.847 18.032 19.000 -0.203 0.000 0.822 364 A HN 0.211 nan 8.150 nan 0.000 0.444 365 Q N -0.473 119.277 119.800 -0.083 0.000 2.077 365 Q HA -0.161 4.373 4.340 0.323 0.000 0.206 365 Q C 2.037 178.025 176.000 -0.019 0.000 0.989 365 Q CA 2.732 58.502 55.803 -0.055 0.000 0.853 365 Q CB -0.890 27.824 28.738 -0.040 0.000 0.907 365 Q HN 0.566 nan 8.270 nan 0.000 0.418 366 T N 0.248 114.796 114.554 -0.010 0.000 2.652 366 T HA -0.150 4.394 4.350 0.323 0.000 0.267 366 T C 1.633 176.356 174.700 0.038 0.000 1.039 366 T CA 1.718 63.828 62.100 0.017 0.000 1.153 366 T CB -0.201 68.676 68.868 0.015 0.000 0.863 366 T HN 0.367 nan 8.240 nan 0.000 0.428 367 R N 0.314 120.836 120.500 0.036 0.000 2.189 367 R HA 0.037 4.571 4.340 0.323 0.000 0.223 367 R C 2.068 178.441 176.300 0.123 0.000 1.092 367 R CA 0.706 56.864 56.100 0.097 0.000 0.989 367 R CB -0.201 30.168 30.300 0.116 0.000 0.876 367 R HN 0.358 nan 8.270 nan 0.000 0.457 368 I N 0.183 120.796 120.570 0.071 0.000 2.339 368 I HA -0.110 4.254 4.170 0.323 0.000 0.245 368 I C 2.213 178.423 176.117 0.155 0.000 1.096 368 I CA 1.485 62.851 61.300 0.111 0.000 1.408 368 I CB -1.391 36.624 38.000 0.025 0.000 1.092 368 I HN 0.151 nan 8.210 nan 0.000 0.423 369 T N -1.489 113.132 114.554 0.112 0.000 3.169 369 T HA 0.065 4.609 4.350 0.323 0.000 0.250 369 T C 0.845 175.605 174.700 0.100 0.000 1.111 369 T CA -0.138 62.035 62.100 0.121 0.000 1.010 369 T CB 0.097 69.020 68.868 0.093 0.000 0.984 369 T HN -0.028 nan 8.240 nan 0.000 0.537 370 K N 0.000 120.458 120.400 0.097 0.000 2.780 370 K HA 0.000 4.514 4.320 0.323 0.000 0.191 370 K CA 0.000 56.337 56.287 0.083 0.000 0.838 370 K CB 0.000 32.553 32.500 0.088 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543