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 3mpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASAFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY CNVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 N N 2.784 121.475 118.700 -0.015 0.000 2.416 2 N HA 0.340 5.079 4.740 -0.001 0.000 0.246 2 N C -1.645 173.914 175.510 0.082 0.000 1.260 2 N CA -0.492 52.581 53.050 0.039 0.000 0.897 2 N CB 0.503 39.018 38.487 0.046 0.000 1.110 2 N HN 0.185 nan 8.380 nan 0.000 0.439 3 P HA -0.120 nan 4.420 nan 0.000 0.219 3 P C 0.592 177.937 177.300 0.076 0.000 1.146 3 P CA 1.191 64.328 63.100 0.063 0.000 0.808 3 P CB 0.153 31.881 31.700 0.047 0.000 0.779 4 L N -3.431 117.848 121.223 0.094 0.000 2.607 4 L HA 0.119 4.458 4.340 -0.001 0.000 0.228 4 L C 0.640 177.576 176.870 0.110 0.000 1.123 4 L CA -0.596 54.296 54.840 0.086 0.000 0.890 4 L CB -0.506 41.604 42.059 0.086 0.000 1.103 4 L HN -0.042 nan 8.230 nan 0.000 0.468 5 Y N 2.827 123.131 120.300 0.006 0.000 2.605 5 Y HA -0.025 4.525 4.550 -0.001 0.000 0.336 5 Y C 0.897 176.786 175.900 -0.018 0.000 1.111 5 Y CA -0.195 57.907 58.100 0.003 0.000 1.422 5 Y CB 0.091 38.554 38.460 0.005 0.000 1.193 5 Y HN 0.194 nan 8.280 nan 0.000 0.526 6 Q N 2.327 121.851 119.800 -0.459 0.000 2.465 6 Q HA -0.262 4.077 4.340 -0.001 0.000 0.248 6 Q C -0.579 175.238 176.000 -0.304 0.000 0.819 6 Q CA 0.844 56.374 55.803 -0.456 0.000 1.219 6 Q CB -1.239 27.136 28.738 -0.605 0.000 1.472 6 Q HN 0.771 nan 8.270 nan 0.000 0.630 7 K N 1.172 121.458 120.400 -0.189 0.000 2.172 7 K HA 0.232 4.551 4.320 -0.001 0.000 0.276 7 K C 0.040 176.563 176.600 -0.129 0.000 1.013 7 K CA -0.593 55.583 56.287 -0.186 0.000 0.913 7 K CB 0.616 33.076 32.500 -0.065 0.000 1.055 7 K HN 0.092 nan 8.250 nan 0.000 0.461 8 H N 2.917 121.975 119.070 -0.021 0.000 2.815 8 H HA 0.042 4.598 4.556 -0.001 0.000 0.350 8 H C 0.201 175.536 175.328 0.012 0.000 1.080 8 H CA 0.190 56.231 56.048 -0.012 0.000 1.433 8 H CB 0.498 30.247 29.762 -0.021 0.000 1.432 8 H HN 0.280 nan 8.280 nan 0.000 0.592 9 I N 5.209 125.872 120.570 0.154 0.000 2.503 9 I HA 0.004 4.173 4.170 -0.001 0.000 0.277 9 I C 0.784 176.964 176.117 0.105 0.000 1.078 9 I CA -0.184 61.189 61.300 0.122 0.000 1.184 9 I CB 0.258 38.338 38.000 0.132 0.000 1.353 9 I HN 0.442 nan 8.210 nan 0.000 0.490 10 I N 1.596 122.220 120.570 0.091 0.000 2.947 10 I HA 0.124 4.294 4.170 -0.001 0.000 0.263 10 I C 0.998 177.156 176.117 0.070 0.000 1.130 10 I CA 0.768 62.102 61.300 0.057 0.000 1.448 10 I CB -0.019 37.999 38.000 0.031 0.000 1.222 10 I HN 0.436 nan 8.210 nan 0.000 0.453 11 S N 0.380 116.126 115.700 0.077 0.000 2.566 11 S HA 0.410 4.879 4.470 -0.001 0.000 0.273 11 S C 0.800 175.452 174.600 0.087 0.000 1.157 11 S CA -0.586 57.664 58.200 0.083 0.000 0.938 11 S CB 0.997 64.232 63.200 0.058 0.000 1.087 11 S HN 0.006 nan 8.310 nan 0.000 0.474 12 I N 4.093 124.726 120.570 0.104 0.000 2.143 12 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 12 I C 2.479 178.641 176.117 0.075 0.000 1.068 12 I CA 1.593 62.953 61.300 0.099 0.000 1.326 12 I CB -1.363 36.703 38.000 0.110 0.000 1.028 12 I HN 0.819 nan 8.210 nan 0.000 0.412 13 N N 0.583 119.326 118.700 0.070 0.000 2.503 13 N HA -0.203 4.537 4.740 -0.001 0.000 0.189 13 N C 0.285 175.818 175.510 0.038 0.000 1.048 13 N CA 0.998 54.079 53.050 0.051 0.000 0.905 13 N CB -0.006 38.511 38.487 0.049 0.000 0.951 13 N HN 0.387 nan 8.380 nan 0.000 0.446 14 D N -0.088 120.338 120.400 0.043 0.000 2.388 14 D HA 0.270 4.909 4.640 -0.001 0.000 0.221 14 D C -0.559 175.763 176.300 0.037 0.000 1.133 14 D CA 0.139 54.161 54.000 0.036 0.000 0.831 14 D CB 0.482 41.306 40.800 0.041 0.000 0.962 14 D HN 0.173 nan 8.370 nan 0.000 0.502 15 L N 0.431 121.678 121.223 0.039 0.000 2.386 15 L HA 0.406 4.746 4.340 -0.001 0.000 0.271 15 L C 0.355 177.235 176.870 0.017 0.000 0.993 15 L CA -0.955 53.908 54.840 0.038 0.000 0.819 15 L CB 2.087 44.182 42.059 0.060 0.000 1.294 15 L HN -0.119 nan 8.230 nan 0.000 0.414 16 S N 1.325 117.028 115.700 0.005 0.000 2.632 16 S HA 0.278 4.747 4.470 -0.001 0.000 0.267 16 S C 0.951 175.517 174.600 -0.057 0.000 1.276 16 S CA -0.527 57.657 58.200 -0.026 0.000 0.998 16 S CB 1.631 64.819 63.200 -0.020 0.000 0.953 16 S HN 0.766 nan 8.310 nan 0.000 0.547 17 R N 0.526 120.940 120.500 -0.143 0.000 2.091 17 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 17 R C 1.152 177.387 176.300 -0.108 0.000 1.136 17 R CA 2.136 58.072 56.100 -0.273 0.000 0.959 17 R CB -0.675 29.338 30.300 -0.477 0.000 0.856 17 R HN 0.768 nan 8.270 nan 0.000 0.437 18 D N 0.508 120.874 120.400 -0.057 0.000 2.158 18 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 18 D C 1.367 177.689 176.300 0.037 0.000 0.995 18 D CA 1.392 55.393 54.000 0.002 0.000 0.846 18 D CB -0.306 40.496 40.800 0.004 0.000 0.941 18 D HN 0.322 nan 8.370 nan 0.000 0.456 19 D N 0.213 120.633 120.400 0.033 0.000 2.077 19 D HA -0.085 4.555 4.640 -0.001 0.000 0.196 19 D C 2.476 178.831 176.300 0.092 0.000 0.986 19 D CA 0.399 54.434 54.000 0.059 0.000 0.829 19 D CB -0.473 40.359 40.800 0.053 0.000 0.983 19 D HN 0.222 nan 8.370 nan 0.000 0.453 20 L N 0.860 122.146 121.223 0.106 0.000 1.971 20 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 20 L C 2.183 179.171 176.870 0.196 0.000 1.072 20 L CA 1.197 56.139 54.840 0.170 0.000 0.758 20 L CB -0.794 41.407 42.059 0.237 0.000 0.889 20 L HN 0.002 nan 8.230 nan 0.000 0.433 21 N N 0.325 119.150 118.700 0.209 0.000 2.091 21 N HA -0.227 4.512 4.740 -0.001 0.000 0.193 21 N C 1.735 177.335 175.510 0.151 0.000 1.021 21 N CA 1.403 54.576 53.050 0.205 0.000 0.862 21 N CB -0.500 38.095 38.487 0.181 0.000 1.018 21 N HN 0.214 nan 8.380 nan 0.000 0.429 22 L N 0.440 121.735 121.223 0.121 0.000 2.093 22 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 22 L C 1.906 178.842 176.870 0.109 0.000 1.085 22 L CA 1.183 56.084 54.840 0.101 0.000 0.755 22 L CB -0.437 41.671 42.059 0.082 0.000 0.904 22 L HN -0.091 nan 8.230 nan 0.000 0.435 23 V N -0.216 119.772 119.914 0.123 0.000 2.270 23 V HA -0.284 3.835 4.120 -0.001 0.000 0.245 23 V C 2.577 178.757 176.094 0.143 0.000 1.043 23 V CA 2.042 64.414 62.300 0.120 0.000 1.014 23 V CB -0.562 31.334 31.823 0.123 0.000 0.645 23 V HN 0.444 nan 8.190 nan 0.000 0.447 24 L N 0.089 121.429 121.223 0.195 0.000 2.081 24 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 24 L C 2.692 179.711 176.870 0.248 0.000 1.080 24 L CA 1.691 56.705 54.840 0.289 0.000 0.754 24 L CB -0.874 41.355 42.059 0.282 0.000 0.893 24 L HN 0.390 nan 8.230 nan 0.000 0.433 25 A N -0.233 122.686 122.820 0.165 0.000 1.841 25 A HA -0.184 4.135 4.320 -0.001 0.000 0.214 25 A C 2.368 180.018 177.584 0.110 0.000 1.195 25 A CA 2.215 54.328 52.037 0.125 0.000 0.611 25 A CB -1.063 17.994 19.000 0.095 0.000 0.835 25 A HN 0.351 nan 8.150 nan 0.000 0.443 26 T N 0.768 115.380 114.554 0.095 0.000 2.653 26 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 26 T C 2.058 176.801 174.700 0.073 0.000 1.035 26 T CA 1.919 64.064 62.100 0.076 0.000 1.154 26 T CB -0.736 68.177 68.868 0.074 0.000 0.862 26 T HN 0.669 nan 8.240 nan 0.000 0.441 27 A N 1.982 124.851 122.820 0.081 0.000 1.908 27 A HA 0.017 4.336 4.320 -0.001 0.000 0.211 27 A C 2.709 180.323 177.584 0.049 0.000 1.225 27 A CA 2.443 54.502 52.037 0.036 0.000 0.689 27 A CB -1.617 17.351 19.000 -0.052 0.000 0.843 27 A HN 0.565 nan 8.150 nan 0.000 0.472 28 A N -0.511 122.412 122.820 0.171 0.000 1.985 28 A HA -0.343 3.977 4.320 -0.001 0.000 0.223 28 A C 2.097 179.696 177.584 0.025 0.000 1.189 28 A CA 2.946 55.066 52.037 0.137 0.000 0.658 28 A CB -0.730 18.399 19.000 0.216 0.000 0.820 28 A HN 0.700 nan 8.150 nan 0.000 0.464 29 K N -0.583 119.843 120.400 0.044 0.000 2.113 29 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 29 K C 1.723 178.328 176.600 0.010 0.000 1.047 29 K CA 1.723 58.025 56.287 0.025 0.000 0.928 29 K CB -0.276 32.246 32.500 0.037 0.000 0.716 29 K HN 0.542 nan 8.250 nan 0.000 0.446 30 L N 0.148 121.379 121.223 0.013 0.000 2.307 30 L HA -0.010 4.330 4.340 -0.001 0.000 0.211 30 L C 2.509 179.380 176.870 0.001 0.000 1.099 30 L CA 0.628 55.483 54.840 0.025 0.000 0.816 30 L CB -0.251 41.843 42.059 0.058 0.000 0.952 30 L HN 0.180 nan 8.230 nan 0.000 0.455 31 K N 0.876 121.210 120.400 -0.110 0.000 2.097 31 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 31 K C 2.106 178.606 176.600 -0.167 0.000 1.050 31 K CA 1.197 57.291 56.287 -0.323 0.000 0.938 31 K CB 0.033 31.986 32.500 -0.910 0.000 0.718 31 K HN 0.237 nan 8.250 nan 0.000 0.442 32 A N 1.303 124.063 122.820 -0.100 0.000 1.845 32 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 32 A C 0.231 177.803 177.584 -0.021 0.000 1.195 32 A CA 1.572 53.580 52.037 -0.049 0.000 0.616 32 A CB -0.359 18.625 19.000 -0.026 0.000 0.832 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 N N 0.047 118.743 118.700 -0.007 0.000 2.623 33 N HA 0.441 5.181 4.740 -0.001 0.000 0.256 33 N C -3.148 172.374 175.510 0.020 0.000 1.045 33 N CA -1.273 51.782 53.050 0.008 0.000 0.863 33 N CB 1.380 39.873 38.487 0.009 0.000 1.182 33 N HN 0.086 nan 8.380 nan 0.000 0.523 34 P HA -0.072 nan 4.420 nan 0.000 0.265 34 P C -0.714 176.608 177.300 0.036 0.000 1.187 34 P CA 0.291 63.418 63.100 0.045 0.000 0.766 34 P CB 0.548 32.278 31.700 0.050 0.000 0.820 35 Q N 3.991 123.814 119.800 0.039 0.000 2.523 35 Q HA 0.209 4.548 4.340 -0.001 0.000 0.251 35 Q C -1.874 174.144 176.000 0.030 0.000 1.033 35 Q CA -1.485 54.337 55.803 0.031 0.000 0.746 35 Q CB 1.492 30.248 28.738 0.029 0.000 1.189 35 Q HN 0.353 nan 8.270 nan 0.000 0.508 36 P HA 0.012 nan 4.420 nan 0.000 0.251 36 P C 0.208 177.516 177.300 0.012 0.000 1.223 36 P CA 0.538 63.653 63.100 0.025 0.000 0.796 36 P CB 0.612 32.326 31.700 0.024 0.000 1.068 37 E N -0.979 119.222 120.200 0.003 0.000 2.624 37 E HA 0.143 4.492 4.350 -0.001 0.000 0.210 37 E C 1.225 177.813 176.600 -0.020 0.000 0.997 37 E CA -0.328 56.059 56.400 -0.021 0.000 0.999 37 E CB -0.059 29.625 29.700 -0.027 0.000 1.040 37 E HN 0.147 nan 8.360 nan 0.000 0.469 38 L N 0.271 121.496 121.223 0.003 0.000 2.017 38 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 38 L C 1.449 178.329 176.870 0.017 0.000 1.073 38 L CA 1.693 56.542 54.840 0.016 0.000 0.745 38 L CB -0.002 42.075 42.059 0.030 0.000 0.894 38 L HN 0.109 nan 8.230 nan 0.000 0.432 39 L N 0.169 121.399 121.223 0.012 0.000 2.912 39 L HA 0.156 4.496 4.340 -0.001 0.000 0.240 39 L C 0.485 177.344 176.870 -0.019 0.000 1.262 39 L CA -0.244 54.607 54.840 0.018 0.000 1.058 39 L CB -0.473 41.604 42.059 0.030 0.000 1.383 39 L HN 0.131 nan 8.230 nan 0.000 0.512 40 K N 0.500 120.851 120.400 -0.081 0.000 2.436 40 K HA -0.016 4.303 4.320 -0.001 0.000 0.275 40 K C 0.164 176.628 176.600 -0.226 0.000 0.999 40 K CA 0.328 56.468 56.287 -0.245 0.000 0.980 40 K CB 0.163 32.413 32.500 -0.416 0.000 0.919 40 K HN 0.349 nan 8.250 nan 0.000 0.484 41 H N -0.015 119.075 119.070 0.033 0.000 2.992 41 H HA -0.138 4.417 4.556 -0.001 0.000 0.266 41 H C -0.783 174.565 175.328 0.033 0.000 1.200 41 H CA 0.551 56.617 56.048 0.032 0.000 1.135 41 H CB -0.664 29.117 29.762 0.032 0.000 1.282 41 H HN 0.350 nan 8.280 nan 0.000 0.351 42 K N 1.247 121.704 120.400 0.094 0.000 2.244 42 K HA 0.572 4.892 4.320 -0.001 0.000 0.260 42 K C -0.248 176.380 176.600 0.046 0.000 0.951 42 K CA -0.771 55.559 56.287 0.071 0.000 0.826 42 K CB 2.690 35.222 32.500 0.054 0.000 1.108 42 K HN -0.023 nan 8.250 nan 0.000 0.433 43 V N 4.878 124.821 119.914 0.047 0.000 2.384 43 V HA 0.480 4.600 4.120 -0.001 0.000 0.287 43 V C 0.224 176.330 176.094 0.021 0.000 1.020 43 V CA -0.810 61.508 62.300 0.031 0.000 0.850 43 V CB 1.276 33.125 31.823 0.043 0.000 0.987 43 V HN 0.579 nan 8.190 nan 0.000 0.436 44 I N 3.387 123.953 120.570 -0.007 0.000 2.493 44 I HA 0.712 4.881 4.170 -0.001 0.000 0.298 44 I C 0.437 176.533 176.117 -0.034 0.000 0.998 44 I CA -0.755 60.532 61.300 -0.023 0.000 1.137 44 I CB 2.012 39.987 38.000 -0.040 0.000 1.310 44 I HN 0.654 nan 8.210 nan 0.000 0.445 45 A N 3.629 126.422 122.820 -0.046 0.000 2.301 45 A HA 0.457 4.777 4.320 -0.001 0.000 0.298 45 A C -0.031 177.469 177.584 -0.139 0.000 1.185 45 A CA -0.260 51.733 52.037 -0.074 0.000 0.830 45 A CB 0.829 19.799 19.000 -0.051 0.000 1.112 45 A HN 0.622 nan 8.150 nan 0.000 0.508 46 S N 1.968 117.579 115.700 -0.149 0.000 2.505 46 S HA 0.525 4.994 4.470 -0.001 0.000 0.280 46 S C -0.065 174.366 174.600 -0.281 0.000 1.197 46 S CA 0.019 58.160 58.200 -0.098 0.000 1.138 46 S CB -0.190 63.025 63.200 0.025 0.000 1.010 46 S HN 1.332 nan 8.310 nan 0.000 0.480 47 A N 5.173 127.709 122.820 -0.475 0.000 2.690 47 A HA 0.603 4.923 4.320 -0.001 0.000 0.342 47 A C -0.739 176.420 177.584 -0.708 0.000 1.410 47 A CA -0.440 51.002 52.037 -0.991 0.000 0.958 47 A CB -0.421 18.219 19.000 -0.600 0.000 1.153 47 A HN 0.692 nan 8.150 nan 0.000 0.497 48 F N 1.868 121.470 119.950 -0.580 0.000 2.335 48 F HA 0.376 4.903 4.527 -0.001 0.000 0.365 48 F C 0.415 176.221 175.800 0.009 0.000 1.122 48 F CA -0.567 57.352 58.000 -0.135 0.000 1.151 48 F CB 0.737 39.693 39.000 -0.074 0.000 1.282 48 F HN 0.603 nan 8.300 nan 0.000 0.513 49 F N 0.798 120.878 119.950 0.218 0.000 2.780 49 F HA 0.061 4.587 4.527 -0.001 0.000 0.299 49 F C 0.922 176.747 175.800 0.042 0.000 1.146 49 F CA 0.022 58.115 58.000 0.154 0.000 1.428 49 F CB -0.234 38.750 39.000 -0.026 0.000 1.115 49 F HN 0.384 nan 8.300 nan 0.000 0.583 50 E N -0.398 119.955 120.200 0.256 0.000 2.408 50 E HA 0.678 5.027 4.350 -0.001 0.000 0.275 50 E C -0.891 175.837 176.600 0.214 0.000 0.935 50 E CA -1.387 55.117 56.400 0.174 0.000 0.775 50 E CB 1.591 31.349 29.700 0.097 0.000 1.277 50 E HN -0.097 nan 8.360 nan 0.000 0.455 51 A N 1.385 124.282 122.820 0.129 0.000 2.587 51 A HA 0.376 4.695 4.320 -0.001 0.000 0.233 51 A C 0.115 177.759 177.584 0.101 0.000 1.049 51 A CA 0.786 52.877 52.037 0.089 0.000 0.754 51 A CB 0.146 19.175 19.000 0.049 0.000 0.977 51 A HN 0.561 nan 8.150 nan 0.000 0.509 52 S N 0.344 116.043 115.700 -0.001 0.000 2.547 52 S HA 0.672 5.142 4.470 -0.001 0.000 0.270 52 S C 0.321 174.848 174.600 -0.122 0.000 1.150 52 S CA 0.155 58.328 58.200 -0.046 0.000 0.850 52 S CB 1.465 64.582 63.200 -0.137 0.000 1.118 52 S HN 0.809 nan 8.310 nan 0.000 0.461 53 T N 2.865 117.382 114.554 -0.062 0.000 3.321 53 T HA 0.228 4.578 4.350 -0.001 0.000 0.251 53 T C 1.676 176.348 174.700 -0.047 0.000 0.999 53 T CA -0.016 62.045 62.100 -0.065 0.000 1.186 53 T CB -0.304 68.549 68.868 -0.025 0.000 1.163 53 T HN 0.518 nan 8.240 nan 0.000 0.399 54 R N 1.244 121.749 120.500 0.009 0.000 2.070 54 R HA -0.006 4.334 4.340 -0.001 0.000 0.233 54 R C 2.636 178.964 176.300 0.047 0.000 1.137 54 R CA 2.037 58.154 56.100 0.028 0.000 0.945 54 R CB -0.781 29.556 30.300 0.063 0.000 0.845 54 R HN 0.275 nan 8.270 nan 0.000 0.430 55 T N 0.531 115.158 114.554 0.121 0.000 2.652 55 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 55 T C 1.771 176.617 174.700 0.242 0.000 1.039 55 T CA 1.497 63.752 62.100 0.259 0.000 1.153 55 T CB -0.213 68.933 68.868 0.464 0.000 0.863 55 T HN 0.257 nan 8.240 nan 0.000 0.428 56 R N 0.621 121.056 120.500 -0.108 0.000 2.082 56 R HA 0.004 4.344 4.340 -0.001 0.000 0.228 56 R C 2.543 178.804 176.300 -0.065 0.000 1.140 56 R CA 1.292 57.165 56.100 -0.380 0.000 0.920 56 R CB -0.590 29.035 30.300 -1.125 0.000 0.828 56 R HN 0.315 nan 8.270 nan 0.000 0.430 57 L N 0.987 122.151 121.223 -0.099 0.000 2.051 57 L HA -0.264 4.075 4.340 -0.001 0.000 0.214 57 L C 2.781 179.653 176.870 0.003 0.000 1.076 57 L CA 1.901 56.717 54.840 -0.039 0.000 0.758 57 L CB -0.761 41.267 42.059 -0.052 0.000 0.890 57 L HN 0.468 nan 8.230 nan 0.000 0.433 58 S N -0.281 115.415 115.700 -0.008 0.000 2.356 58 S HA -0.216 4.253 4.470 -0.001 0.000 0.223 58 S C 1.940 176.528 174.600 -0.020 0.000 1.032 58 S CA 1.015 59.183 58.200 -0.054 0.000 1.005 58 S CB -0.804 62.328 63.200 -0.114 0.000 0.867 58 S HN 0.238 nan 8.310 nan 0.000 0.449 59 F N 2.309 122.271 119.950 0.020 0.000 2.069 59 F HA 0.025 4.552 4.527 -0.001 0.000 0.298 59 F C 2.751 178.558 175.800 0.011 0.000 1.113 59 F CA 1.748 59.773 58.000 0.042 0.000 1.214 59 F CB -0.750 38.323 39.000 0.122 0.000 0.978 59 F HN 0.279 nan 8.300 nan 0.000 0.474 60 E N -1.104 119.231 120.200 0.225 0.000 2.110 60 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 60 E C 2.108 178.791 176.600 0.139 0.000 0.988 60 E CA 1.694 58.161 56.400 0.112 0.000 0.804 60 E CB -0.217 29.548 29.700 0.108 0.000 0.745 60 E HN 0.323 nan 8.360 nan 0.000 0.458 61 T N 0.146 114.783 114.554 0.138 0.000 2.737 61 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 61 T C 2.078 176.828 174.700 0.085 0.000 1.038 61 T CA 1.332 63.510 62.100 0.129 0.000 1.144 61 T CB -0.146 68.740 68.868 0.029 0.000 0.866 61 T HN 0.068 nan 8.240 nan 0.000 0.434 62 S N 1.452 117.171 115.700 0.031 0.000 2.368 62 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 62 S C 2.122 176.745 174.600 0.038 0.000 1.030 62 S CA 1.210 59.415 58.200 0.008 0.000 0.999 62 S CB -0.416 62.759 63.200 -0.042 0.000 0.844 62 S HN 0.430 nan 8.310 nan 0.000 0.459 63 M N 0.559 120.178 119.600 0.031 0.000 2.106 63 M HA -0.184 4.296 4.480 -0.001 0.000 0.259 63 M C 2.046 178.289 176.300 -0.096 0.000 1.068 63 M CA 1.711 56.983 55.300 -0.047 0.000 1.100 63 M CB -0.687 31.834 32.600 -0.130 0.000 1.351 63 M HN 0.381 nan 8.290 nan 0.000 0.404 64 H N -0.483 118.608 119.070 0.035 0.000 2.353 64 H HA -0.006 4.549 4.556 -0.001 0.000 0.300 64 H C 2.220 177.556 175.328 0.013 0.000 1.090 64 H CA 1.018 57.077 56.048 0.018 0.000 1.327 64 H CB 0.052 29.820 29.762 0.009 0.000 1.383 64 H HN 0.162 nan 8.280 nan 0.000 0.508 65 R N 0.527 121.100 120.500 0.122 0.000 2.152 65 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 65 R C 1.663 177.998 176.300 0.059 0.000 1.117 65 R CA 0.825 56.971 56.100 0.077 0.000 0.981 65 R CB -0.366 29.968 30.300 0.055 0.000 0.870 65 R HN 0.393 nan 8.270 nan 0.000 0.451 66 L N -0.565 120.687 121.223 0.049 0.000 2.592 66 L HA 0.205 4.545 4.340 -0.001 0.000 0.227 66 L C 0.928 177.811 176.870 0.021 0.000 1.127 66 L CA 0.385 55.247 54.840 0.036 0.000 0.884 66 L CB 0.206 42.289 42.059 0.039 0.000 1.065 66 L HN 0.325 nan 8.230 nan 0.000 0.457 67 G N 0.269 109.087 108.800 0.029 0.000 2.132 67 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.228 67 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.228 67 G C 0.229 175.126 174.900 -0.005 0.000 1.000 67 G CA 0.049 45.158 45.100 0.015 0.000 0.693 67 G HN 0.477 nan 8.290 nan 0.000 0.515 68 A N -0.489 122.320 122.820 -0.018 0.000 2.269 68 A HA 0.913 5.233 4.320 -0.001 0.000 0.319 68 A C 0.619 178.163 177.584 -0.067 0.000 1.110 68 A CA 0.478 52.493 52.037 -0.037 0.000 0.847 68 A CB 1.150 20.127 19.000 -0.038 0.000 1.161 68 A HN 0.935 nan 8.150 nan 0.000 0.497 69 S N -1.046 114.633 115.700 -0.036 0.000 2.651 69 S HA 0.615 5.084 4.470 -0.001 0.000 0.291 69 S C -0.657 173.903 174.600 -0.067 0.000 1.141 69 S CA -0.456 57.731 58.200 -0.022 0.000 1.027 69 S CB 1.463 64.684 63.200 0.035 0.000 1.043 69 S HN 0.612 nan 8.310 nan 0.000 0.530 70 V N 2.728 122.615 119.914 -0.044 0.000 2.483 70 V HA 0.558 4.678 4.120 -0.001 0.000 0.297 70 V C -0.302 175.797 176.094 0.009 0.000 1.027 70 V CA -0.761 61.513 62.300 -0.044 0.000 0.855 70 V CB 1.379 33.158 31.823 -0.074 0.000 0.995 70 V HN 0.739 nan 8.190 nan 0.000 0.424 71 V N 1.929 121.844 119.914 0.001 0.000 2.815 71 V HA 1.156 5.275 4.120 -0.001 0.000 0.314 71 V C 0.224 176.308 176.094 -0.016 0.000 1.064 71 V CA 0.196 62.504 62.300 0.013 0.000 0.952 71 V CB 1.395 33.235 31.823 0.027 0.000 1.020 71 V HN 1.255 nan 8.190 nan 0.000 0.439 72 G N 2.095 110.890 108.800 -0.009 0.000 2.335 72 G HA2 0.649 4.608 3.960 -0.001 0.000 0.291 72 G HA3 0.649 4.608 3.960 -0.001 0.000 0.291 72 G C -1.583 173.309 174.900 -0.014 0.000 1.261 72 G CA -0.117 44.907 45.100 -0.127 0.000 0.871 72 G HN 1.874 nan 8.290 nan 0.000 0.491 73 F N -1.377 118.554 119.950 -0.031 0.000 2.619 73 F HA 0.735 5.261 4.527 -0.001 0.000 0.308 73 F C 0.671 176.453 175.800 -0.030 0.000 1.097 73 F CA -0.412 57.553 58.000 -0.059 0.000 0.953 73 F CB 1.737 40.662 39.000 -0.126 0.000 1.287 73 F HN 0.697 nan 8.300 nan 0.000 0.446 74 S N -1.095 114.711 115.700 0.177 0.000 2.524 74 S HA 0.271 4.740 4.470 -0.001 0.000 0.215 74 S C -0.413 174.272 174.600 0.141 0.000 0.986 74 S CA 0.435 58.693 58.200 0.096 0.000 0.911 74 S CB -0.533 62.673 63.200 0.010 0.000 0.805 74 S HN 0.869 nan 8.310 nan 0.000 0.501 75 D N 0.124 120.632 120.400 0.180 0.000 2.615 75 D HA 0.231 4.870 4.640 -0.001 0.000 0.267 75 D C -0.065 176.264 176.300 0.050 0.000 1.236 75 D CA -0.241 53.835 54.000 0.126 0.000 0.839 75 D CB 0.987 41.825 40.800 0.062 0.000 1.380 75 D HN 0.068 nan 8.370 nan 0.000 0.433 76 S N -0.971 114.725 115.700 -0.007 0.000 2.593 76 S HA 0.235 4.705 4.470 -0.001 0.000 0.217 76 S C 1.848 176.379 174.600 -0.115 0.000 0.966 76 S CA 0.365 58.483 58.200 -0.136 0.000 0.914 76 S CB -0.103 63.131 63.200 0.055 0.000 0.776 76 S HN 0.669 nan 8.310 nan 0.000 0.523 77 A N 2.851 125.636 122.820 -0.058 0.000 1.948 77 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 77 A C 1.594 179.139 177.584 -0.065 0.000 1.177 77 A CA 1.618 53.628 52.037 -0.044 0.000 0.636 77 A CB -0.634 18.354 19.000 -0.021 0.000 0.815 77 A HN 0.613 nan 8.150 nan 0.000 0.449 78 N N -0.692 117.955 118.700 -0.089 0.000 2.328 78 N HA 0.161 4.901 4.740 -0.001 0.000 0.247 78 N C -0.095 175.334 175.510 -0.135 0.000 1.165 78 N CA 0.433 53.432 53.050 -0.085 0.000 0.873 78 N CB 0.683 39.141 38.487 -0.048 0.000 1.125 78 N HN 0.586 nan 8.380 nan 0.000 0.513 79 T N -4.122 110.308 114.554 -0.207 0.000 2.910 79 T HA 0.317 4.667 4.350 -0.001 0.000 0.279 79 T C 1.262 175.880 174.700 -0.136 0.000 0.989 79 T CA -0.656 61.293 62.100 -0.252 0.000 0.968 79 T CB 1.340 69.910 68.868 -0.497 0.000 1.135 79 T HN -0.168 nan 8.240 nan 0.000 0.562 80 S N -0.142 115.495 115.700 -0.106 0.000 2.402 80 S HA -0.039 4.431 4.470 -0.001 0.000 0.229 80 S C 1.889 176.459 174.600 -0.049 0.000 1.021 80 S CA 0.751 58.916 58.200 -0.058 0.000 0.974 80 S CB -0.704 62.474 63.200 -0.036 0.000 0.800 80 S HN 0.607 nan 8.310 nan 0.000 0.484 81 L N 1.475 122.666 121.223 -0.053 0.000 2.083 81 L HA -0.016 4.324 4.340 -0.001 0.000 0.209 81 L C 2.206 179.068 176.870 -0.013 0.000 1.083 81 L CA 1.540 56.374 54.840 -0.011 0.000 0.752 81 L CB -0.765 41.331 42.059 0.062 0.000 0.899 81 L HN 0.371 nan 8.230 nan 0.000 0.433 82 G N -0.577 108.200 108.800 -0.037 0.000 2.404 82 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.213 82 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.213 82 G C 1.459 176.343 174.900 -0.027 0.000 1.189 82 G CA 0.351 45.434 45.100 -0.029 0.000 0.796 82 G HN 0.202 nan 8.290 nan 0.000 0.532 83 K N 0.497 120.875 120.400 -0.036 0.000 2.262 83 K HA 0.139 4.458 4.320 -0.001 0.000 0.200 83 K C 1.774 178.360 176.600 -0.023 0.000 1.049 83 K CA 0.591 56.861 56.287 -0.028 0.000 0.979 83 K CB 0.208 32.689 32.500 -0.031 0.000 0.773 83 K HN 0.274 nan 8.250 nan 0.000 0.474 84 K N -0.278 120.107 120.400 -0.025 0.000 2.374 84 K HA 0.147 4.467 4.320 -0.001 0.000 0.202 84 K C 0.194 176.782 176.600 -0.020 0.000 1.040 84 K CA 0.344 56.618 56.287 -0.021 0.000 1.085 84 K CB 1.073 33.560 32.500 -0.022 0.000 0.873 84 K HN 0.192 nan 8.250 nan 0.000 0.539 85 G N 3.049 111.837 108.800 -0.020 0.000 2.353 85 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.294 85 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.294 85 G C -0.560 174.326 174.900 -0.023 0.000 1.077 85 G CA 0.166 45.255 45.100 -0.018 0.000 1.098 85 G HN 0.394 nan 8.290 nan 0.000 0.511 86 E N 0.455 120.641 120.200 -0.023 0.000 2.242 86 E HA 0.614 4.963 4.350 -0.001 0.000 0.275 86 E C 1.334 177.907 176.600 -0.045 0.000 1.002 86 E CA -0.114 56.266 56.400 -0.034 0.000 0.841 86 E CB 0.827 30.509 29.700 -0.030 0.000 1.109 86 E HN 0.458 nan 8.360 nan 0.000 0.394 87 T N 1.263 115.769 114.554 -0.079 0.000 2.855 87 T HA -0.030 4.320 4.350 -0.001 0.000 0.314 87 T C 1.134 175.749 174.700 -0.142 0.000 1.077 87 T CA -0.617 61.411 62.100 -0.119 0.000 1.095 87 T CB 0.672 69.439 68.868 -0.170 0.000 0.987 87 T HN 0.480 nan 8.240 nan 0.000 0.546 88 L N 1.736 122.849 121.223 -0.185 0.000 2.093 88 L HA 0.167 4.506 4.340 -0.001 0.000 0.208 88 L C 2.673 179.378 176.870 -0.274 0.000 1.085 88 L CA 2.114 56.821 54.840 -0.222 0.000 0.755 88 L CB -1.619 40.245 42.059 -0.324 0.000 0.904 88 L HN 0.941 nan 8.230 nan 0.000 0.435 89 A N -0.689 121.861 122.820 -0.451 0.000 1.858 89 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 89 A C 2.038 179.265 177.584 -0.596 0.000 1.190 89 A CA 1.881 53.374 52.037 -0.905 0.000 0.617 89 A CB -0.901 17.124 19.000 -1.623 0.000 0.827 89 A HN 0.480 nan 8.150 nan 0.000 0.443 90 D N -0.591 119.572 120.400 -0.394 0.000 2.123 90 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 90 D C 2.065 178.282 176.300 -0.138 0.000 0.992 90 D CA 1.881 55.748 54.000 -0.222 0.000 0.833 90 D CB -0.671 40.039 40.800 -0.150 0.000 0.954 90 D HN 0.407 nan 8.370 nan 0.000 0.455 91 T N 0.942 115.436 114.554 -0.099 0.000 2.720 91 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 91 T C 1.841 176.550 174.700 0.015 0.000 1.037 91 T CA 0.565 62.668 62.100 0.006 0.000 1.144 91 T CB 0.040 68.979 68.868 0.117 0.000 0.864 91 T HN 0.133 nan 8.240 nan 0.000 0.444 92 I N 1.063 121.613 120.570 -0.033 0.000 3.059 92 I HA 0.041 4.211 4.170 -0.001 0.000 0.270 92 I C 2.338 178.441 176.117 -0.024 0.000 1.238 92 I CA 0.714 62.010 61.300 -0.005 0.000 1.478 92 I CB -0.970 37.034 38.000 0.006 0.000 1.097 92 I HN 0.163 nan 8.210 nan 0.000 0.455 93 S N 0.973 116.633 115.700 -0.066 0.000 2.423 93 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 93 S C 2.072 176.608 174.600 -0.106 0.000 1.014 93 S CA 1.330 59.504 58.200 -0.042 0.000 0.965 93 S CB -0.030 63.139 63.200 -0.052 0.000 0.785 93 S HN 0.478 nan 8.310 nan 0.000 0.495 94 V N -0.441 119.373 119.914 -0.166 0.000 2.521 94 V HA 0.166 4.286 4.120 -0.001 0.000 0.239 94 V C 1.839 177.530 176.094 -0.671 0.000 1.053 94 V CA 0.551 62.645 62.300 -0.344 0.000 1.073 94 V CB -1.011 30.658 31.823 -0.257 0.000 0.746 94 V HN 0.385 nan 8.190 nan 0.000 0.476 95 I N 2.948 123.268 120.570 -0.416 0.000 2.248 95 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 95 I C 2.877 178.870 176.117 -0.206 0.000 1.107 95 I CA 2.255 63.381 61.300 -0.289 0.000 1.373 95 I CB -0.687 37.339 38.000 0.045 0.000 1.055 95 I HN 0.583 nan 8.210 nan 0.000 0.418 96 S N 0.035 115.648 115.700 -0.144 0.000 2.474 96 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 96 S C 1.928 176.488 174.600 -0.067 0.000 0.997 96 S CA 1.343 59.506 58.200 -0.062 0.000 0.949 96 S CB -0.826 62.361 63.200 -0.022 0.000 0.766 96 S HN 0.620 nan 8.310 nan 0.000 0.517 97 T N -2.039 112.412 114.554 -0.172 0.000 3.129 97 T HA 0.190 4.539 4.350 -0.001 0.000 0.251 97 T C 1.140 175.883 174.700 0.073 0.000 1.117 97 T CA -0.021 62.029 62.100 -0.083 0.000 1.034 97 T CB -0.378 68.426 68.868 -0.106 0.000 0.968 97 T HN 0.418 nan 8.240 nan 0.000 0.526 98 Y N 1.664 121.983 120.300 0.032 0.000 2.422 98 Y HA 0.424 4.974 4.550 -0.001 0.000 0.291 98 Y C 1.543 177.458 175.900 0.026 0.000 1.144 98 Y CA -0.688 57.430 58.100 0.029 0.000 1.208 98 Y CB -0.458 38.022 38.460 0.034 0.000 1.195 98 Y HN 0.290 nan 8.280 nan 0.000 0.535 99 V N -2.310 117.717 119.914 0.188 0.000 3.234 99 V HA 0.474 4.594 4.120 -0.001 0.000 0.317 99 V C 0.338 176.472 176.094 0.067 0.000 1.147 99 V CA -0.708 61.658 62.300 0.110 0.000 1.037 99 V CB 1.867 33.742 31.823 0.086 0.000 1.148 99 V HN 0.047 nan 8.190 nan 0.000 0.455 100 D N 0.613 121.042 120.400 0.048 0.000 2.379 100 D HA 0.532 5.171 4.640 -0.001 0.000 0.208 100 D C 0.452 176.763 176.300 0.019 0.000 1.065 100 D CA 1.309 55.331 54.000 0.036 0.000 0.848 100 D CB 1.399 42.225 40.800 0.043 0.000 0.949 100 D HN 0.992 nan 8.370 nan 0.000 0.509 101 A N 0.448 123.275 122.820 0.011 0.000 2.590 101 A HA 0.542 4.862 4.320 -0.001 0.000 0.296 101 A C -1.668 175.899 177.584 -0.028 0.000 1.050 101 A CA -0.617 51.418 52.037 -0.003 0.000 0.697 101 A CB 0.809 19.806 19.000 -0.005 0.000 1.277 101 A HN 0.017 nan 8.150 nan 0.000 0.411 102 I N 1.977 122.521 120.570 -0.043 0.000 2.382 102 I HA 0.372 4.541 4.170 -0.001 0.000 0.285 102 I C -0.584 175.441 176.117 -0.153 0.000 1.007 102 I CA -0.878 60.374 61.300 -0.081 0.000 1.142 102 I CB 1.796 39.768 38.000 -0.046 0.000 1.289 102 I HN 0.366 nan 8.210 nan 0.000 0.453 103 V N 8.048 127.812 119.914 -0.249 0.000 2.406 103 V HA 0.476 4.596 4.120 -0.001 0.000 0.272 103 V C 0.117 175.961 176.094 -0.418 0.000 1.043 103 V CA -0.224 61.829 62.300 -0.412 0.000 0.915 103 V CB 1.200 32.620 31.823 -0.672 0.000 0.988 103 V HN 0.771 nan 8.190 nan 0.000 0.466 104 M N 5.103 124.457 119.600 -0.410 0.000 2.421 104 M HA 0.725 5.204 4.480 -0.001 0.000 0.287 104 M C -1.082 174.976 176.300 -0.403 0.000 1.183 104 M CA -0.807 54.254 55.300 -0.397 0.000 0.916 104 M CB 2.434 34.989 32.600 -0.076 0.000 1.701 104 M HN 0.513 nan 8.290 nan 0.000 0.470 105 R N 1.967 122.193 120.500 -0.458 0.000 2.686 105 R HA 0.623 4.963 4.340 -0.001 0.000 0.286 105 R C -1.911 174.444 176.300 0.091 0.000 0.969 105 R CA -0.415 55.556 56.100 -0.216 0.000 0.898 105 R CB 1.640 31.774 30.300 -0.276 0.000 1.183 105 R HN 0.972 nan 8.270 nan 0.000 0.456 106 H N 3.829 122.886 119.070 -0.021 0.000 2.961 106 H HA 0.313 4.868 4.556 -0.001 0.000 0.371 106 H C -2.286 173.036 175.328 -0.011 0.000 1.190 106 H CA -2.051 53.988 56.048 -0.016 0.000 1.138 106 H CB 2.932 32.589 29.762 -0.175 0.000 1.816 106 H HN 0.428 nan 8.280 nan 0.000 0.551 107 P HA -0.021 nan 4.420 nan 0.000 0.223 107 P C -0.278 177.084 177.300 0.102 0.000 1.151 107 P CA 0.866 63.960 63.100 -0.010 0.000 0.787 107 P CB 0.580 32.220 31.700 -0.099 0.000 0.788 108 Q N 0.154 120.136 119.800 0.303 0.000 2.241 108 Q HA 0.238 4.577 4.340 -0.001 0.000 0.254 108 Q C -0.378 175.658 176.000 0.061 0.000 0.917 108 Q CA -0.362 55.531 55.803 0.149 0.000 0.919 108 Q CB 0.571 29.378 28.738 0.115 0.000 1.237 108 Q HN -0.000 nan 8.270 nan 0.000 0.434 109 E N 0.703 120.920 120.200 0.030 0.000 2.415 109 E HA 0.319 4.669 4.350 -0.001 0.000 0.263 109 E C 0.787 177.364 176.600 -0.038 0.000 0.995 109 E CA 1.279 57.684 56.400 0.009 0.000 0.915 109 E CB 0.285 30.000 29.700 0.024 0.000 0.951 109 E HN 0.801 nan 8.360 nan 0.000 0.449 110 G N 1.929 110.697 108.800 -0.054 0.000 2.179 110 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.220 110 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.220 110 G C 1.073 175.894 174.900 -0.132 0.000 0.990 110 G CA 0.367 45.419 45.100 -0.081 0.000 0.646 110 G HN 0.658 nan 8.290 nan 0.000 0.517 111 A N 0.441 123.149 122.820 -0.186 0.000 1.930 111 A HA 0.459 4.779 4.320 -0.001 0.000 0.217 111 A C 2.779 180.223 177.584 -0.232 0.000 1.175 111 A CA 2.631 54.468 52.037 -0.333 0.000 0.627 111 A CB -0.755 17.866 19.000 -0.633 0.000 0.815 111 A HN 1.741 nan 8.150 nan 0.000 0.443 112 A N -0.133 122.597 122.820 -0.151 0.000 1.898 112 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 112 A C 2.153 179.657 177.584 -0.133 0.000 1.181 112 A CA 1.922 53.883 52.037 -0.127 0.000 0.620 112 A CB -0.443 18.506 19.000 -0.085 0.000 0.819 112 A HN 0.487 nan 8.150 nan 0.000 0.442 113 R N 0.030 120.465 120.500 -0.108 0.000 2.094 113 R HA -0.134 4.206 4.340 -0.001 0.000 0.239 113 R C 2.006 178.238 176.300 -0.113 0.000 1.137 113 R CA 2.023 58.061 56.100 -0.104 0.000 0.943 113 R CB -0.915 29.340 30.300 -0.075 0.000 0.850 113 R HN 0.497 nan 8.270 nan 0.000 0.433 114 L N -0.192 120.974 121.223 -0.096 0.000 2.042 114 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 114 L C 2.213 179.099 176.870 0.027 0.000 1.076 114 L CA 1.927 56.748 54.840 -0.033 0.000 0.749 114 L CB -0.539 41.495 42.059 -0.043 0.000 0.893 114 L HN 0.388 nan 8.230 nan 0.000 0.432 115 A N -0.542 122.247 122.820 -0.053 0.000 1.940 115 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 115 A C 2.365 179.897 177.584 -0.085 0.000 1.176 115 A CA 2.221 54.240 52.037 -0.029 0.000 0.631 115 A CB -1.273 17.672 19.000 -0.091 0.000 0.814 115 A HN 0.661 nan 8.150 nan 0.000 0.446 116 T N -1.932 112.476 114.554 -0.244 0.000 2.833 116 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 116 T C 1.409 175.973 174.700 -0.226 0.000 1.054 116 T CA 1.592 63.426 62.100 -0.443 0.000 1.135 116 T CB -0.423 68.027 68.868 -0.697 0.000 0.869 116 T HN 0.639 nan 8.240 nan 0.000 0.466 117 E N -0.187 119.880 120.200 -0.221 0.000 2.427 117 E HA 0.117 4.466 4.350 -0.001 0.000 0.196 117 E C 0.592 176.815 176.600 -0.627 0.000 1.028 117 E CA 0.557 56.722 56.400 -0.392 0.000 0.864 117 E CB -0.054 29.358 29.700 -0.480 0.000 0.813 117 E HN 0.649 nan 8.360 nan 0.000 0.514 118 F N -1.205 118.694 119.950 -0.085 0.000 2.746 118 F HA 0.091 4.618 4.527 -0.001 0.000 0.320 118 F C 1.937 177.699 175.800 -0.064 0.000 1.097 118 F CA -0.048 57.911 58.000 -0.069 0.000 1.195 118 F CB 0.685 39.641 39.000 -0.074 0.000 1.056 118 F HN -0.071 nan 8.300 nan 0.000 0.562 119 S N -1.031 114.702 115.700 0.056 0.000 2.558 119 S HA 0.458 4.928 4.470 -0.001 0.000 0.217 119 S C 1.585 176.206 174.600 0.034 0.000 0.975 119 S CA 0.399 58.617 58.200 0.030 0.000 0.912 119 S CB -0.337 62.850 63.200 -0.022 0.000 0.776 119 S HN 0.528 nan 8.310 nan 0.000 0.526 120 G N 3.041 111.858 108.800 0.028 0.000 2.531 120 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.274 120 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.274 120 G C 0.153 175.077 174.900 0.041 0.000 1.159 120 G CA 0.200 45.314 45.100 0.024 0.000 0.969 120 G HN 0.447 nan 8.290 nan 0.000 0.554 121 N N 0.714 119.427 118.700 0.020 0.000 2.313 121 N HA 0.267 5.006 4.740 -0.001 0.000 0.207 121 N C 0.212 175.722 175.510 0.000 0.000 1.141 121 N CA 0.566 53.616 53.050 -0.001 0.000 0.830 121 N CB 0.651 39.129 38.487 -0.015 0.000 1.008 121 N HN 0.439 nan 8.380 nan 0.000 0.481 122 V N 2.555 122.495 119.914 0.043 0.000 2.407 122 V HA 0.316 4.435 4.120 -0.001 0.000 0.278 122 V C -2.098 174.074 176.094 0.130 0.000 1.037 122 V CA -1.739 60.588 62.300 0.046 0.000 0.900 122 V CB 1.704 33.548 31.823 0.034 0.000 0.983 122 V HN -0.057 nan 8.190 nan 0.000 0.459 123 P HA 0.294 nan 4.420 nan 0.000 0.275 123 P C -0.881 176.527 177.300 0.180 0.000 1.228 123 P CA -0.193 63.029 63.100 0.204 0.000 0.786 123 P CB 0.880 32.598 31.700 0.030 0.000 0.927 124 V N 3.880 123.941 119.914 0.245 0.000 2.495 124 V HA 0.352 4.472 4.120 -0.001 0.000 0.298 124 V C -0.003 176.109 176.094 0.030 0.000 1.031 124 V CA -0.581 61.725 62.300 0.010 0.000 0.871 124 V CB 1.337 33.072 31.823 -0.147 0.000 0.988 124 V HN 0.311 nan 8.190 nan 0.000 0.432 125 L N 3.969 125.170 121.223 -0.037 0.000 2.280 125 L HA 0.512 4.851 4.340 -0.001 0.000 0.287 125 L C 0.042 176.875 176.870 -0.061 0.000 1.023 125 L CA -0.573 54.257 54.840 -0.017 0.000 0.819 125 L CB 1.290 43.329 42.059 -0.034 0.000 1.212 125 L HN 0.563 nan 8.230 nan 0.000 0.420 126 N N 2.670 121.376 118.700 0.009 0.000 2.405 126 N HA 0.191 4.931 4.740 -0.001 0.000 0.260 126 N C 0.418 175.953 175.510 0.042 0.000 1.152 126 N CA -0.008 53.038 53.050 -0.007 0.000 0.948 126 N CB 1.691 40.191 38.487 0.021 0.000 1.111 126 N HN 0.723 nan 8.380 nan 0.000 0.485 127 A N 2.567 125.353 122.820 -0.056 0.000 2.379 127 A HA 0.500 4.820 4.320 -0.001 0.000 0.236 127 A C 0.692 178.200 177.584 -0.125 0.000 1.272 127 A CA 0.245 52.298 52.037 0.028 0.000 0.886 127 A CB -0.741 18.197 19.000 -0.103 0.000 0.962 127 A HN 0.921 nan 8.150 nan 0.000 0.504 128 G N 1.039 109.737 108.800 -0.170 0.000 2.952 128 G HA2 0.280 4.239 3.960 -0.001 0.000 0.431 128 G HA3 0.280 4.239 3.960 -0.001 0.000 0.431 128 G C -1.395 173.455 174.900 -0.084 0.000 1.325 128 G CA -0.275 44.677 45.100 -0.247 0.000 1.146 128 G HN 0.478 nan 8.290 nan 0.000 0.581 129 D N 2.189 122.568 120.400 -0.034 0.000 2.464 129 D HA 0.577 5.216 4.640 -0.001 0.000 0.243 129 D C 1.203 177.525 176.300 0.038 0.000 1.104 129 D CA 0.487 54.493 54.000 0.010 0.000 0.883 129 D CB 0.774 41.569 40.800 -0.009 0.000 1.050 129 D HN 1.745 nan 8.370 nan 0.000 0.524 130 G N 3.038 111.869 108.800 0.051 0.000 2.602 130 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.306 130 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.306 130 G C 0.818 175.762 174.900 0.072 0.000 1.301 130 G CA 0.829 45.962 45.100 0.054 0.000 0.974 130 G HN 1.148 nan 8.290 nan 0.000 0.547 131 S N 0.621 116.390 115.700 0.116 0.000 2.754 131 S HA 0.134 4.603 4.470 -0.001 0.000 0.223 131 S C 1.370 176.136 174.600 0.278 0.000 0.951 131 S CA 1.107 59.426 58.200 0.198 0.000 0.954 131 S CB 0.111 63.518 63.200 0.346 0.000 0.780 131 S HN 0.823 nan 8.310 nan 0.000 0.509 132 N N 1.502 120.328 118.700 0.210 0.000 2.236 132 N HA 0.082 4.822 4.740 -0.001 0.000 0.195 132 N C 0.358 176.048 175.510 0.300 0.000 1.048 132 N CA 0.995 54.199 53.050 0.256 0.000 0.927 132 N CB 0.043 38.601 38.487 0.118 0.000 1.112 132 N HN 0.336 nan 8.380 nan 0.000 0.482 133 Q N -1.067 118.840 119.800 0.178 0.000 2.458 133 Q HA 0.246 4.585 4.340 -0.001 0.000 0.282 133 Q C -1.191 174.922 176.000 0.188 0.000 1.106 133 Q CA -0.477 55.439 55.803 0.187 0.000 0.814 133 Q CB 1.900 30.726 28.738 0.147 0.000 1.425 133 Q HN 0.525 nan 8.270 nan 0.000 0.437 134 H N 0.699 119.840 119.070 0.118 0.000 2.927 134 H HA 0.214 4.770 4.556 -0.001 0.000 0.213 134 H C -2.209 173.200 175.328 0.136 0.000 1.363 134 H CA -1.787 54.337 56.048 0.127 0.000 1.369 134 H CB 0.547 30.382 29.762 0.122 0.000 2.040 134 H HN 0.244 nan 8.280 nan 0.000 0.544 135 P HA -0.179 nan 4.420 nan 0.000 0.216 135 P C 1.677 179.100 177.300 0.205 0.000 1.153 135 P CA 2.502 65.732 63.100 0.215 0.000 0.858 135 P CB 0.117 31.932 31.700 0.190 0.000 0.789 136 T N -3.501 111.215 114.554 0.270 0.000 2.904 136 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 136 T C 2.020 176.752 174.700 0.055 0.000 1.059 136 T CA 1.062 63.273 62.100 0.185 0.000 1.137 136 T CB -0.923 68.100 68.868 0.258 0.000 0.879 136 T HN 0.010 nan 8.240 nan 0.000 0.467 137 Q N 1.544 121.290 119.800 -0.090 0.000 2.030 137 Q HA -0.098 4.241 4.340 -0.001 0.000 0.204 137 Q C 2.378 178.368 176.000 -0.018 0.000 0.986 137 Q CA 2.466 58.122 55.803 -0.246 0.000 0.843 137 Q CB -1.198 27.101 28.738 -0.732 0.000 0.904 137 Q HN 0.546 nan 8.270 nan 0.000 0.420 138 T N 1.080 115.655 114.554 0.035 0.000 2.665 138 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 138 T C 1.686 176.465 174.700 0.132 0.000 1.035 138 T CA 1.483 63.644 62.100 0.101 0.000 1.151 138 T CB -0.354 68.584 68.868 0.116 0.000 0.862 138 T HN 0.247 nan 8.240 nan 0.000 0.438 139 L N 0.659 121.957 121.223 0.124 0.000 2.043 139 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 139 L C 2.484 179.449 176.870 0.158 0.000 1.075 139 L CA 1.386 56.309 54.840 0.139 0.000 0.752 139 L CB -0.726 41.397 42.059 0.107 0.000 0.891 139 L HN 0.367 nan 8.230 nan 0.000 0.432 140 L N -2.897 118.396 121.223 0.117 0.000 2.072 140 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 140 L C 1.990 179.005 176.870 0.242 0.000 1.079 140 L CA 1.480 56.414 54.840 0.157 0.000 0.752 140 L CB -1.077 41.023 42.059 0.068 0.000 0.906 140 L HN 0.023 nan 8.230 nan 0.000 0.436 141 D N 1.083 121.607 120.400 0.206 0.000 2.126 141 D HA -0.233 4.406 4.640 -0.001 0.000 0.190 141 D C 2.361 178.793 176.300 0.221 0.000 1.001 141 D CA 2.141 56.292 54.000 0.252 0.000 0.841 141 D CB -0.484 40.486 40.800 0.283 0.000 0.949 141 D HN 0.405 nan 8.370 nan 0.000 0.446 142 L N -0.275 121.063 121.223 0.192 0.000 1.956 142 L HA -0.226 4.114 4.340 -0.001 0.000 0.216 142 L C 2.501 179.463 176.870 0.155 0.000 1.073 142 L CA 1.258 56.184 54.840 0.143 0.000 0.762 142 L CB -0.603 41.553 42.059 0.161 0.000 0.889 142 L HN -0.016 nan 8.230 nan 0.000 0.433 143 F N 0.877 120.878 119.950 0.085 0.000 2.087 143 F HA -0.338 4.188 4.527 -0.001 0.000 0.299 143 F C 2.578 178.440 175.800 0.104 0.000 1.100 143 F CA 2.414 60.470 58.000 0.093 0.000 1.226 143 F CB -0.528 38.548 39.000 0.126 0.000 0.983 143 F HN 0.022 nan 8.300 nan 0.000 0.479 144 T N 1.057 115.788 114.554 0.296 0.000 2.746 144 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 144 T C 2.131 176.857 174.700 0.042 0.000 1.039 144 T CA 1.839 64.082 62.100 0.238 0.000 1.142 144 T CB -0.451 68.618 68.868 0.336 0.000 0.866 144 T HN 0.284 nan 8.240 nan 0.000 0.444 145 I N 0.630 121.218 120.570 0.030 0.000 2.202 145 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 145 I C 2.833 178.868 176.117 -0.136 0.000 1.091 145 I CA 1.291 62.562 61.300 -0.047 0.000 1.368 145 I CB -0.349 37.642 38.000 -0.015 0.000 1.058 145 I HN 0.253 nan 8.210 nan 0.000 0.410 146 Q N 1.123 120.824 119.800 -0.165 0.000 2.030 146 Q HA -0.299 4.040 4.340 -0.001 0.000 0.204 146 Q C 2.125 177.973 176.000 -0.253 0.000 0.986 146 Q CA 2.149 57.822 55.803 -0.217 0.000 0.843 146 Q CB -0.171 28.430 28.738 -0.229 0.000 0.904 146 Q HN 0.365 nan 8.270 nan 0.000 0.420 147 E N -1.075 118.928 120.200 -0.328 0.000 2.086 147 E HA -0.273 4.077 4.350 -0.001 0.000 0.205 147 E C 1.660 178.109 176.600 -0.250 0.000 1.027 147 E CA 2.193 58.422 56.400 -0.285 0.000 0.830 147 E CB -0.111 29.473 29.700 -0.193 0.000 0.751 147 E HN 0.656 nan 8.360 nan 0.000 0.456 148 T N -2.616 111.755 114.554 -0.306 0.000 3.057 148 T HA 0.087 4.436 4.350 -0.001 0.000 0.254 148 T C 1.582 176.102 174.700 -0.299 0.000 1.094 148 T CA 0.118 61.960 62.100 -0.430 0.000 1.088 148 T CB 0.474 68.939 68.868 -0.673 0.000 0.934 148 T HN 0.020 nan 8.240 nan 0.000 0.497 149 Q N -0.048 119.617 119.800 -0.225 0.000 2.322 149 Q HA 0.349 4.688 4.340 -0.001 0.000 0.250 149 Q C 1.814 177.722 176.000 -0.152 0.000 0.853 149 Q CA 0.900 56.596 55.803 -0.177 0.000 0.951 149 Q CB 1.140 29.787 28.738 -0.153 0.000 1.114 149 Q HN 0.669 nan 8.270 nan 0.000 0.523 150 G N 2.200 110.906 108.800 -0.156 0.000 2.279 150 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.223 150 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.223 150 G C 0.387 175.213 174.900 -0.124 0.000 1.015 150 G CA 0.297 45.318 45.100 -0.131 0.000 0.621 150 G HN 0.353 nan 8.290 nan 0.000 0.506 151 R N -0.941 119.477 120.500 -0.137 0.000 2.846 151 R HA 0.842 5.181 4.340 -0.001 0.000 0.263 151 R C 0.183 176.355 176.300 -0.213 0.000 1.080 151 R CA -0.899 55.115 56.100 -0.144 0.000 0.961 151 R CB 0.548 30.784 30.300 -0.105 0.000 1.231 151 R HN 0.176 nan 8.270 nan 0.000 0.465 152 L N -0.208 120.829 121.223 -0.311 0.000 2.858 152 L HA 0.248 4.587 4.340 -0.001 0.000 0.251 152 L C -0.621 176.013 176.870 -0.393 0.000 1.149 152 L CA -0.092 54.436 54.840 -0.521 0.000 0.955 152 L CB 0.230 41.598 42.059 -1.151 0.000 1.289 152 L HN 0.735 nan 8.230 nan 0.000 0.542 153 D N -2.565 117.726 120.400 -0.182 0.000 2.299 153 D HA 0.238 4.877 4.640 -0.001 0.000 0.243 153 D C -0.143 176.140 176.300 -0.027 0.000 0.982 153 D CA -0.723 53.261 54.000 -0.028 0.000 0.924 153 D CB 0.551 41.395 40.800 0.073 0.000 1.238 153 D HN -0.138 nan 8.370 nan 0.000 0.484 154 N N -0.037 118.664 118.700 0.003 0.000 2.708 154 N HA -0.150 4.589 4.740 -0.001 0.000 0.255 154 N C -1.208 174.314 175.510 0.020 0.000 1.046 154 N CA 0.485 53.544 53.050 0.015 0.000 0.715 154 N CB -0.843 37.654 38.487 0.016 0.000 0.895 154 N HN 0.509 nan 8.380 nan 0.000 0.545 155 L N 0.265 121.492 121.223 0.008 0.000 2.341 155 L HA 0.406 4.746 4.340 -0.001 0.000 0.267 155 L C 0.464 177.416 176.870 0.136 0.000 1.009 155 L CA -0.741 54.115 54.840 0.026 0.000 0.819 155 L CB 1.813 43.833 42.059 -0.066 0.000 1.323 155 L HN 0.180 nan 8.230 nan 0.000 0.425 156 H N 1.740 120.762 119.070 -0.080 0.000 2.690 156 H HA 0.336 4.891 4.556 -0.001 0.000 0.280 156 H C -0.986 174.348 175.328 0.010 0.000 1.138 156 H CA -0.731 55.322 56.048 0.007 0.000 1.241 156 H CB 1.270 31.096 29.762 0.108 0.000 1.394 156 H HN 0.153 nan 8.280 nan 0.000 0.489 157 V N 2.738 122.661 119.914 0.016 0.000 2.394 157 V HA 0.421 4.540 4.120 -0.001 0.000 0.282 157 V C 0.368 176.575 176.094 0.187 0.000 1.031 157 V CA -0.733 61.591 62.300 0.039 0.000 0.881 157 V CB 1.174 32.952 31.823 -0.076 0.000 0.982 157 V HN 0.775 nan 8.190 nan 0.000 0.451 158 A N 6.785 129.722 122.820 0.196 0.000 2.304 158 A HA 0.905 5.224 4.320 -0.001 0.000 0.323 158 A C -0.424 177.296 177.584 0.227 0.000 1.195 158 A CA -0.591 51.573 52.037 0.211 0.000 0.826 158 A CB 0.776 19.808 19.000 0.054 0.000 1.184 158 A HN 0.831 nan 8.150 nan 0.000 0.496 159 M N 2.706 122.483 119.600 0.295 0.000 2.311 159 M HA 0.529 5.008 4.480 -0.001 0.000 0.325 159 M C -1.199 175.210 176.300 0.181 0.000 1.061 159 M CA -0.612 54.852 55.300 0.273 0.000 0.957 159 M CB 2.114 34.893 32.600 0.297 0.000 1.646 159 M HN 0.342 nan 8.290 nan 0.000 0.434 160 V N 1.886 121.853 119.914 0.087 0.000 2.709 160 V HA 0.982 5.102 4.120 -0.001 0.000 0.308 160 V C 0.319 176.428 176.094 0.025 0.000 1.062 160 V CA -0.156 62.116 62.300 -0.046 0.000 0.901 160 V CB 1.370 33.114 31.823 -0.131 0.000 1.003 160 V HN 1.145 nan 8.190 nan 0.000 0.425 161 G N 3.576 112.425 108.800 0.080 0.000 2.358 161 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.198 161 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.198 161 G C -0.789 174.196 174.900 0.141 0.000 1.220 161 G CA -0.086 45.128 45.100 0.190 0.000 1.187 161 G HN 0.791 nan 8.290 nan 0.000 0.544 162 D N 1.686 122.151 120.400 0.107 0.000 2.367 162 D HA 0.363 5.003 4.640 -0.001 0.000 0.255 162 D C 1.730 178.040 176.300 0.016 0.000 1.300 162 D CA -0.049 53.996 54.000 0.074 0.000 0.959 162 D CB 0.004 40.869 40.800 0.109 0.000 1.064 162 D HN 0.413 nan 8.370 nan 0.000 0.509 163 L N 3.187 124.391 121.223 -0.031 0.000 2.477 163 L HA 0.073 4.413 4.340 -0.001 0.000 0.220 163 L C 2.319 179.156 176.870 -0.055 0.000 1.106 163 L CA 0.070 54.853 54.840 -0.095 0.000 0.851 163 L CB -0.059 41.885 42.059 -0.193 0.000 0.994 163 L HN 0.301 nan 8.230 nan 0.000 0.462 164 K N 0.516 120.849 120.400 -0.112 0.000 2.007 164 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 164 K C 1.811 178.389 176.600 -0.036 0.000 1.047 164 K CA 1.580 57.757 56.287 -0.184 0.000 0.937 164 K CB -0.027 32.174 32.500 -0.498 0.000 0.718 164 K HN 0.119 nan 8.250 nan 0.000 0.438 165 Y N 0.184 120.544 120.300 0.100 0.000 2.500 165 Y HA 0.264 4.814 4.550 -0.001 0.000 0.270 165 Y C 1.063 176.933 175.900 -0.050 0.000 1.134 165 Y CA -0.027 58.119 58.100 0.077 0.000 1.293 165 Y CB -0.030 38.466 38.460 0.061 0.000 1.063 165 Y HN 0.053 nan 8.280 nan 0.000 0.534 166 G N 2.021 110.798 108.800 -0.038 0.000 2.469 166 G HA2 0.090 4.049 3.960 -0.001 0.000 0.293 166 G HA3 0.090 4.049 3.960 -0.001 0.000 0.293 166 G C 1.132 175.719 174.900 -0.522 0.000 0.982 166 G CA -0.449 44.555 45.100 -0.160 0.000 1.401 166 G HN 0.506 nan 8.290 nan 0.000 0.453 167 R N 1.431 121.774 120.500 -0.261 0.000 2.159 167 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 167 R C 2.222 178.499 176.300 -0.037 0.000 1.131 167 R CA 1.885 57.885 56.100 -0.166 0.000 0.982 167 R CB -1.124 29.220 30.300 0.073 0.000 0.868 167 R HN 0.505 nan 8.270 nan 0.000 0.453 168 T N 0.410 114.993 114.554 0.047 0.000 2.635 168 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 168 T C 2.161 176.839 174.700 -0.037 0.000 1.040 168 T CA 1.937 64.094 62.100 0.095 0.000 1.156 168 T CB -0.816 68.168 68.868 0.193 0.000 0.863 168 T HN 0.287 nan 8.240 nan 0.000 0.430 169 V N -0.428 119.404 119.914 -0.137 0.000 2.719 169 V HA 0.004 4.124 4.120 -0.001 0.000 0.252 169 V C 2.343 178.391 176.094 -0.077 0.000 1.065 169 V CA 1.355 63.540 62.300 -0.192 0.000 1.086 169 V CB -1.493 30.217 31.823 -0.188 0.000 0.700 169 V HN 0.644 nan 8.190 nan 0.000 0.467 170 H N 1.746 120.759 119.070 -0.095 0.000 2.267 170 H HA -0.119 4.436 4.556 -0.001 0.000 0.297 170 H C 2.658 177.965 175.328 -0.035 0.000 1.080 170 H CA 1.700 57.692 56.048 -0.093 0.000 1.278 170 H CB -0.161 29.614 29.762 0.022 0.000 1.365 170 H HN 0.514 nan 8.280 nan 0.000 0.489 171 S N 0.859 116.655 115.700 0.159 0.000 2.382 171 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 171 S C 2.112 176.763 174.600 0.085 0.000 1.027 171 S CA 0.883 59.160 58.200 0.130 0.000 0.991 171 S CB -0.254 63.039 63.200 0.155 0.000 0.823 171 S HN 0.143 nan 8.310 nan 0.000 0.469 172 L N 2.070 123.312 121.223 0.032 0.000 2.056 172 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 172 L C 2.266 179.176 176.870 0.067 0.000 1.078 172 L CA 1.831 56.681 54.840 0.017 0.000 0.749 172 L CB -1.492 40.482 42.059 -0.143 0.000 0.901 172 L HN 0.215 nan 8.230 nan 0.000 0.433 173 T N -0.802 113.756 114.554 0.006 0.000 2.746 173 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 173 T C 1.803 176.500 174.700 -0.006 0.000 1.039 173 T CA 1.611 63.686 62.100 -0.042 0.000 1.142 173 T CB -0.171 68.526 68.868 -0.284 0.000 0.866 173 T HN 0.462 nan 8.240 nan 0.000 0.444 174 Q N 0.557 120.358 119.800 0.002 0.000 2.124 174 Q HA -0.008 4.332 4.340 -0.001 0.000 0.202 174 Q C 2.734 178.795 176.000 0.101 0.000 0.977 174 Q CA 1.346 57.170 55.803 0.035 0.000 0.850 174 Q CB -0.305 28.461 28.738 0.046 0.000 0.901 174 Q HN 0.568 nan 8.270 nan 0.000 0.429 175 A N 1.017 123.921 122.820 0.139 0.000 1.855 175 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 175 A C 2.076 179.852 177.584 0.319 0.000 1.191 175 A CA 0.989 53.147 52.037 0.202 0.000 0.613 175 A CB -0.743 18.383 19.000 0.209 0.000 0.829 175 A HN 0.275 nan 8.150 nan 0.000 0.442 176 L N -0.647 120.777 121.223 0.336 0.000 2.079 176 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 176 L C 2.769 179.899 176.870 0.433 0.000 1.081 176 L CA 1.014 56.103 54.840 0.416 0.000 0.752 176 L CB -0.418 41.866 42.059 0.375 0.000 0.896 176 L HN 0.447 nan 8.230 nan 0.000 0.433 177 A N -0.667 122.368 122.820 0.359 0.000 2.255 177 A HA -0.086 4.233 4.320 -0.001 0.000 0.206 177 A C 1.885 179.564 177.584 0.158 0.000 1.193 177 A CA 0.737 52.941 52.037 0.277 0.000 0.794 177 A CB -0.302 18.807 19.000 0.182 0.000 0.794 177 A HN 0.325 nan 8.150 nan 0.000 0.481 178 K N -1.321 119.152 120.400 0.122 0.000 2.374 178 K HA 0.267 4.587 4.320 -0.001 0.000 0.196 178 K C -0.850 175.613 176.600 -0.228 0.000 1.023 178 K CA -0.052 56.195 56.287 -0.067 0.000 1.103 178 K CB 0.252 32.660 32.500 -0.155 0.000 0.848 178 K HN 0.458 nan 8.250 nan 0.000 0.528 179 F N 0.804 120.798 119.950 0.072 0.000 2.557 179 F HA 0.226 4.752 4.527 -0.001 0.000 0.336 179 F C 0.448 176.277 175.800 0.048 0.000 1.058 179 F CA -1.225 56.808 58.000 0.054 0.000 0.988 179 F CB 0.879 39.908 39.000 0.048 0.000 1.275 179 F HN -0.175 nan 8.300 nan 0.000 0.488 180 D N 0.507 121.056 120.400 0.249 0.000 2.351 180 D HA 0.305 4.944 4.640 -0.001 0.000 0.251 180 D C 0.881 177.242 176.300 0.102 0.000 1.137 180 D CA 0.812 54.893 54.000 0.135 0.000 0.879 180 D CB 1.068 41.930 40.800 0.103 0.000 1.181 180 D HN 0.809 nan 8.370 nan 0.000 0.448 181 G N 2.535 111.379 108.800 0.072 0.000 2.258 181 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.274 181 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.274 181 G C 0.321 175.220 174.900 -0.001 0.000 1.021 181 G CA -0.189 44.932 45.100 0.036 0.000 0.798 181 G HN 0.487 nan 8.290 nan 0.000 0.507 182 N N -0.018 118.674 118.700 -0.014 0.000 2.513 182 N HA 0.496 5.236 4.740 -0.001 0.000 0.274 182 N C 0.427 175.762 175.510 -0.292 0.000 1.189 182 N CA -0.061 52.889 53.050 -0.167 0.000 0.975 182 N CB 1.037 39.394 38.487 -0.216 0.000 1.157 182 N HN 0.644 nan 8.380 nan 0.000 0.465 183 R N 1.418 121.617 120.500 -0.501 0.000 2.621 183 R HA 0.411 4.750 4.340 -0.001 0.000 0.284 183 R C -1.528 174.336 176.300 -0.727 0.000 0.998 183 R CA -0.416 55.382 56.100 -0.504 0.000 0.895 183 R CB 0.760 30.753 30.300 -0.511 0.000 1.195 183 R HN 0.328 nan 8.270 nan 0.000 0.450 184 F N 2.686 122.375 119.950 -0.434 0.000 2.522 184 F HA 0.504 5.031 4.527 -0.001 0.000 0.324 184 F C -0.829 174.466 175.800 -0.843 0.000 1.077 184 F CA -0.761 56.914 58.000 -0.541 0.000 0.944 184 F CB 1.649 40.258 39.000 -0.652 0.000 1.175 184 F HN 0.366 nan 8.300 nan 0.000 0.468 185 Y N 1.812 121.975 120.300 -0.229 0.000 2.361 185 Y HA 0.545 5.094 4.550 -0.001 0.000 0.337 185 Y C -1.135 174.697 175.900 -0.113 0.000 0.965 185 Y CA -1.171 56.852 58.100 -0.127 0.000 1.091 185 Y CB 1.222 39.622 38.460 -0.102 0.000 1.182 185 Y HN 0.288 nan 8.280 nan 0.000 0.450 186 F N 4.206 124.353 119.950 0.330 0.000 2.426 186 F HA 0.543 5.070 4.527 -0.001 0.000 0.348 186 F C -0.219 175.645 175.800 0.106 0.000 1.124 186 F CA -1.730 56.365 58.000 0.159 0.000 1.008 186 F CB 1.044 40.091 39.000 0.080 0.000 1.139 186 F HN 0.292 nan 8.300 nan 0.000 0.452 187 I N 3.858 124.524 120.570 0.160 0.000 2.428 187 I HA 0.684 4.853 4.170 -0.001 0.000 0.279 187 I C -0.327 175.666 176.117 -0.206 0.000 1.040 187 I CA -0.421 60.790 61.300 -0.148 0.000 1.171 187 I CB 0.789 38.508 38.000 -0.469 0.000 1.312 187 I HN 0.656 nan 8.210 nan 0.000 0.470 188 A N 7.016 129.893 122.820 0.096 0.000 2.572 188 A HA 0.893 5.213 4.320 -0.001 0.000 0.295 188 A C -2.911 174.885 177.584 0.353 0.000 1.072 188 A CA -1.475 50.720 52.037 0.263 0.000 0.691 188 A CB 1.554 20.621 19.000 0.112 0.000 1.291 188 A HN 0.321 nan 8.150 nan 0.000 0.404 189 P HA 0.181 nan 4.420 nan 0.000 0.269 189 P C -0.128 177.241 177.300 0.114 0.000 1.215 189 P CA -0.099 63.105 63.100 0.174 0.000 0.780 189 P CB 0.600 32.359 31.700 0.098 0.000 0.898 190 D N 1.565 122.019 120.400 0.089 0.000 2.182 190 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 190 D C 1.722 178.040 176.300 0.030 0.000 0.986 190 D CA 1.585 55.621 54.000 0.061 0.000 0.847 190 D CB -0.425 40.408 40.800 0.056 0.000 0.942 190 D HN 0.391 nan 8.370 nan 0.000 0.467 191 A N 0.139 122.979 122.820 0.032 0.000 2.066 191 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 191 A C 1.824 179.391 177.584 -0.029 0.000 1.157 191 A CA 0.572 52.618 52.037 0.016 0.000 0.670 191 A CB -0.184 18.841 19.000 0.043 0.000 0.804 191 A HN 0.226 nan 8.150 nan 0.000 0.453 192 L N -0.298 120.912 121.223 -0.022 0.000 3.141 192 L HA 0.378 4.717 4.340 -0.001 0.000 0.267 192 L C 0.726 177.546 176.870 -0.083 0.000 1.281 192 L CA -0.514 54.275 54.840 -0.084 0.000 1.037 192 L CB 0.169 42.217 42.059 -0.019 0.000 1.407 192 L HN 0.276 nan 8.230 nan 0.000 0.566 193 A N 0.637 123.412 122.820 -0.075 0.000 2.507 193 A HA 0.213 4.532 4.320 -0.001 0.000 0.235 193 A C 0.273 177.736 177.584 -0.203 0.000 1.070 193 A CA -0.281 51.699 52.037 -0.096 0.000 0.768 193 A CB 0.170 19.134 19.000 -0.061 0.000 1.011 193 A HN 0.348 nan 8.150 nan 0.000 0.502 194 M N 2.835 122.240 119.600 -0.326 0.000 2.284 194 M HA 0.231 4.710 4.480 -0.001 0.000 0.351 194 M C -2.165 173.861 176.300 -0.457 0.000 1.443 194 M CA -1.238 53.753 55.300 -0.514 0.000 1.031 194 M CB -0.200 31.794 32.600 -1.009 0.000 1.893 194 M HN 0.352 nan 8.290 nan 0.000 0.456 195 P HA 0.015 nan 4.420 nan 0.000 0.268 195 P C -0.311 176.744 177.300 -0.408 0.000 1.208 195 P CA -0.073 62.805 63.100 -0.370 0.000 0.777 195 P CB 0.498 31.963 31.700 -0.391 0.000 0.875 196 Q N 1.991 121.669 119.800 -0.202 0.000 2.234 196 Q HA -0.208 4.132 4.340 -0.001 0.000 0.206 196 Q C 1.663 177.575 176.000 -0.148 0.000 0.980 196 Q CA 1.855 57.567 55.803 -0.151 0.000 0.869 196 Q CB -0.979 27.733 28.738 -0.044 0.000 0.912 196 Q HN 0.660 nan 8.270 nan 0.000 0.436 197 Y N -2.406 117.778 120.300 -0.192 0.000 2.314 197 Y HA 0.008 4.558 4.550 -0.001 0.000 0.293 197 Y C 1.523 177.302 175.900 -0.201 0.000 1.129 197 Y CA 0.503 58.501 58.100 -0.171 0.000 1.201 197 Y CB -0.300 38.066 38.460 -0.157 0.000 0.999 197 Y HN 0.014 nan 8.280 nan 0.000 0.541 198 I N 0.953 121.030 120.570 -0.823 0.000 2.286 198 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 198 I C 2.410 178.235 176.117 -0.487 0.000 1.104 198 I CA 1.075 61.980 61.300 -0.659 0.000 1.397 198 I CB -1.100 36.407 38.000 -0.821 0.000 1.072 198 I HN 0.391 nan 8.210 nan 0.000 0.417 199 L N 0.485 121.385 121.223 -0.538 0.000 1.970 199 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 199 L C 2.278 179.043 176.870 -0.176 0.000 1.071 199 L CA 1.559 56.084 54.840 -0.525 0.000 0.751 199 L CB -0.867 40.866 42.059 -0.544 0.000 0.889 199 L HN 0.178 nan 8.230 nan 0.000 0.432 200 D N -0.408 119.935 120.400 -0.095 0.000 2.203 200 D HA -0.247 4.392 4.640 -0.001 0.000 0.199 200 D C 2.065 178.366 176.300 0.001 0.000 0.997 200 D CA 1.244 55.243 54.000 -0.001 0.000 0.863 200 D CB -0.131 40.673 40.800 0.008 0.000 0.928 200 D HN 0.232 nan 8.370 nan 0.000 0.458 201 M N 0.107 119.678 119.600 -0.049 0.000 2.123 201 M HA -0.081 4.399 4.480 -0.001 0.000 0.263 201 M C 2.058 178.354 176.300 -0.007 0.000 1.069 201 M CA 0.952 56.235 55.300 -0.028 0.000 1.133 201 M CB -0.457 32.111 32.600 -0.053 0.000 1.356 201 M HN 0.005 nan 8.290 nan 0.000 0.415 202 L N 0.367 121.562 121.223 -0.046 0.000 2.043 202 L HA -0.296 4.044 4.340 -0.001 0.000 0.212 202 L C 2.112 179.079 176.870 0.162 0.000 1.075 202 L CA 1.558 56.427 54.840 0.049 0.000 0.752 202 L CB -1.129 40.924 42.059 -0.010 0.000 0.891 202 L HN 0.287 nan 8.230 nan 0.000 0.432 203 D N -0.456 120.053 120.400 0.182 0.000 2.097 203 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 203 D C 2.072 178.431 176.300 0.099 0.000 0.984 203 D CA 1.111 55.219 54.000 0.179 0.000 0.826 203 D CB -0.095 40.818 40.800 0.188 0.000 0.973 203 D HN 0.380 nan 8.370 nan 0.000 0.460 204 E N 1.103 121.346 120.200 0.072 0.000 2.118 204 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 204 E C 1.305 177.934 176.600 0.048 0.000 0.992 204 E CA 0.985 57.414 56.400 0.049 0.000 0.804 204 E CB 0.068 29.790 29.700 0.035 0.000 0.741 204 E HN 0.104 nan 8.360 nan 0.000 0.458 205 K N -0.510 119.925 120.400 0.058 0.000 2.525 205 K HA 0.048 4.367 4.320 -0.001 0.000 0.192 205 K C 0.559 177.201 176.600 0.070 0.000 1.029 205 K CA 0.428 56.750 56.287 0.059 0.000 1.029 205 K CB 0.141 32.680 32.500 0.065 0.000 0.814 205 K HN 0.329 nan 8.250 nan 0.000 0.503 206 G N 2.112 110.957 108.800 0.075 0.000 2.333 206 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.296 206 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.296 206 G C -0.216 174.732 174.900 0.081 0.000 1.059 206 G CA -0.023 45.116 45.100 0.065 0.000 1.050 206 G HN 0.262 nan 8.290 nan 0.000 0.508 207 I N 0.701 121.352 120.570 0.136 0.000 2.378 207 I HA 0.568 4.738 4.170 -0.001 0.000 0.291 207 I C 0.878 177.118 176.117 0.205 0.000 0.992 207 I CA -0.809 60.599 61.300 0.179 0.000 1.154 207 I CB 1.856 40.010 38.000 0.258 0.000 1.315 207 I HN 0.380 nan 8.210 nan 0.000 0.448 208 A N 8.664 131.537 122.820 0.088 0.000 2.492 208 A HA 0.341 4.660 4.320 -0.001 0.000 0.254 208 A C -0.678 176.944 177.584 0.064 0.000 1.091 208 A CA -0.007 52.013 52.037 -0.029 0.000 0.768 208 A CB 0.023 18.948 19.000 -0.125 0.000 1.028 208 A HN 0.822 nan 8.150 nan 0.000 0.498 209 W N 1.275 122.504 121.300 -0.119 0.000 3.118 209 W HA 0.703 5.363 4.660 -0.001 0.000 0.328 209 W C -0.820 175.577 176.519 -0.203 0.000 1.239 209 W CA -0.330 56.884 57.345 -0.218 0.000 1.176 209 W CB 0.974 30.328 29.460 -0.176 0.000 1.433 209 W HN 1.197 nan 8.180 nan 0.000 0.562 210 S N 1.132 116.838 115.700 0.010 0.000 2.550 210 S HA 0.709 5.178 4.470 -0.001 0.000 0.270 210 S C -1.348 173.343 174.600 0.152 0.000 1.145 210 S CA -0.946 57.213 58.200 -0.068 0.000 0.852 210 S CB 1.825 64.929 63.200 -0.161 0.000 1.119 210 S HN 0.548 nan 8.310 nan 0.000 0.465 211 L N 2.881 124.142 121.223 0.063 0.000 2.379 211 L HA 0.661 5.001 4.340 -0.001 0.000 0.269 211 L C 0.396 177.114 176.870 -0.253 0.000 1.084 211 L CA -0.741 54.174 54.840 0.125 0.000 0.802 211 L CB 0.807 42.975 42.059 0.181 0.000 1.175 211 L HN 0.745 nan 8.230 nan 0.000 0.448 212 H N -0.204 118.961 119.070 0.158 0.000 2.943 212 H HA 0.273 4.829 4.556 -0.001 0.000 0.323 212 H C -0.296 175.102 175.328 0.117 0.000 1.296 212 H CA -0.275 55.843 56.048 0.118 0.000 1.155 212 H CB 2.101 31.925 29.762 0.102 0.000 1.882 212 H HN 0.574 nan 8.280 nan 0.000 0.553 213 S N -0.993 114.859 115.700 0.253 0.000 2.787 213 S HA 0.157 4.627 4.470 -0.001 0.000 0.255 213 S C 0.212 175.010 174.600 0.331 0.000 1.051 213 S CA 0.169 58.532 58.200 0.272 0.000 1.124 213 S CB 0.346 63.673 63.200 0.211 0.000 1.104 213 S HN 0.600 nan 8.310 nan 0.000 0.623 214 S N 0.058 115.886 115.700 0.215 0.000 2.661 214 S HA 0.661 5.131 4.470 -0.001 0.000 0.285 214 S C 0.570 175.196 174.600 0.043 0.000 1.138 214 S CA -0.907 57.405 58.200 0.186 0.000 0.855 214 S CB 0.532 63.818 63.200 0.143 0.000 1.136 214 S HN 0.091 nan 8.310 nan 0.000 0.484 215 I N 0.538 121.125 120.570 0.029 0.000 2.333 215 I HA -0.010 4.159 4.170 -0.001 0.000 0.246 215 I C 2.670 178.739 176.117 -0.079 0.000 1.106 215 I CA 1.249 62.515 61.300 -0.057 0.000 1.411 215 I CB -0.573 37.414 38.000 -0.022 0.000 1.082 215 I HN 0.834 nan 8.210 nan 0.000 0.420 216 E N 1.895 122.078 120.200 -0.028 0.000 2.097 216 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 216 E C 1.872 178.427 176.600 -0.076 0.000 1.000 216 E CA 1.658 58.033 56.400 -0.041 0.000 0.804 216 E CB -0.132 29.565 29.700 -0.004 0.000 0.740 216 E HN 0.389 nan 8.360 nan 0.000 0.454 217 E N -0.675 119.491 120.200 -0.056 0.000 2.197 217 E HA -0.250 4.100 4.350 -0.001 0.000 0.205 217 E C 1.958 178.433 176.600 -0.208 0.000 1.029 217 E CA 2.009 58.368 56.400 -0.068 0.000 0.828 217 E CB -0.205 29.504 29.700 0.015 0.000 0.737 217 E HN 0.465 nan 8.360 nan 0.000 0.464 218 V N -2.980 116.728 119.914 -0.342 0.000 3.645 218 V HA 0.101 4.221 4.120 -0.001 0.000 0.275 218 V C 1.886 177.734 176.094 -0.411 0.000 1.356 218 V CA 0.416 62.377 62.300 -0.564 0.000 1.051 218 V CB 0.344 31.573 31.823 -0.990 0.000 0.828 218 V HN 0.042 nan 8.190 nan 0.000 0.441 219 M N 3.551 122.997 119.600 -0.256 0.000 2.308 219 M HA -0.203 4.276 4.480 -0.001 0.000 0.257 219 M C 2.033 178.222 176.300 -0.185 0.000 1.070 219 M CA 3.094 58.278 55.300 -0.193 0.000 1.080 219 M CB -1.044 31.483 32.600 -0.121 0.000 1.274 219 M HN 0.463 nan 8.290 nan 0.000 0.434 220 A N -1.065 121.667 122.820 -0.147 0.000 2.216 220 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 220 A C 1.736 179.249 177.584 -0.118 0.000 1.160 220 A CA 1.501 53.469 52.037 -0.114 0.000 0.725 220 A CB -0.714 18.242 19.000 -0.074 0.000 0.784 220 A HN 0.665 nan 8.150 nan 0.000 0.472 221 E N -0.513 119.591 120.200 -0.160 0.000 2.447 221 E HA 0.124 4.473 4.350 -0.001 0.000 0.195 221 E C -0.024 176.536 176.600 -0.068 0.000 1.028 221 E CA 0.160 56.515 56.400 -0.076 0.000 0.876 221 E CB 0.088 29.757 29.700 -0.053 0.000 0.885 221 E HN 0.319 nan 8.360 nan 0.000 0.500 222 V N 2.696 122.515 119.914 -0.159 0.000 2.509 222 V HA 0.071 4.190 4.120 -0.001 0.000 0.284 222 V C 0.957 176.997 176.094 -0.090 0.000 1.047 222 V CA -0.196 62.038 62.300 -0.110 0.000 0.952 222 V CB 1.686 33.411 31.823 -0.164 0.000 0.988 222 V HN -0.023 nan 8.190 nan 0.000 0.469 223 D N 2.585 122.957 120.400 -0.047 0.000 2.262 223 D HA 0.169 4.809 4.640 -0.001 0.000 0.212 223 D C 0.242 176.519 176.300 -0.037 0.000 0.964 223 D CA 1.051 55.010 54.000 -0.068 0.000 0.875 223 D CB 0.710 41.463 40.800 -0.079 0.000 0.996 223 D HN 0.241 nan 8.370 nan 0.000 0.497 224 I N 1.856 122.429 120.570 0.004 0.000 2.468 224 I HA 0.184 4.354 4.170 -0.001 0.000 0.285 224 I C -0.808 175.357 176.117 0.080 0.000 1.039 224 I CA -0.767 60.561 61.300 0.047 0.000 1.074 224 I CB 2.267 40.315 38.000 0.080 0.000 1.228 224 I HN -0.156 nan 8.210 nan 0.000 0.436 225 L N 8.465 129.730 121.223 0.071 0.000 2.287 225 L HA 0.327 4.666 4.340 -0.001 0.000 0.280 225 L C -1.095 175.849 176.870 0.124 0.000 1.055 225 L CA -0.244 54.641 54.840 0.074 0.000 0.863 225 L CB 0.376 42.443 42.059 0.013 0.000 1.245 225 L HN 0.411 nan 8.230 nan 0.000 0.432 226 Y N 6.084 126.408 120.300 0.040 0.000 2.594 226 Y HA 0.420 4.969 4.550 -0.001 0.000 0.342 226 Y C -0.144 175.731 175.900 -0.041 0.000 1.010 226 Y CA -0.836 57.281 58.100 0.029 0.000 1.270 226 Y CB 0.432 38.930 38.460 0.063 0.000 1.125 226 Y HN 0.465 nan 8.280 nan 0.000 0.513 227 M N 4.258 123.785 119.600 -0.123 0.000 2.250 227 M HA 0.289 4.768 4.480 -0.001 0.000 0.344 227 M C 0.160 176.121 176.300 -0.566 0.000 1.150 227 M CA -0.088 55.083 55.300 -0.216 0.000 1.147 227 M CB 1.004 33.510 32.600 -0.157 0.000 1.498 227 M HN 0.629 nan 8.290 nan 0.000 0.461 228 T N -0.134 114.216 114.554 -0.340 0.000 2.903 228 T HA 0.606 4.955 4.350 -0.001 0.000 0.299 228 T C -0.477 174.177 174.700 -0.078 0.000 1.093 228 T CA -1.119 60.800 62.100 -0.302 0.000 1.002 228 T CB 2.522 71.378 68.868 -0.019 0.000 1.127 228 T HN 0.746 nan 8.240 nan 0.000 0.488 229 R N 1.586 122.122 120.500 0.060 0.000 2.441 229 R HA 0.527 4.866 4.340 -0.001 0.000 0.284 229 R C -0.558 175.808 176.300 0.110 0.000 1.070 229 R CA -0.597 55.591 56.100 0.146 0.000 1.047 229 R CB 0.736 31.151 30.300 0.192 0.000 1.016 229 R HN 0.614 nan 8.270 nan 0.000 0.477 230 V N 5.249 125.224 119.914 0.102 0.000 2.485 230 V HA -0.033 4.086 4.120 -0.001 0.000 0.287 230 V C 0.415 176.561 176.094 0.088 0.000 1.022 230 V CA 0.237 62.597 62.300 0.099 0.000 1.067 230 V CB 1.329 33.201 31.823 0.081 0.000 0.967 230 V HN 0.752 nan 8.190 nan 0.000 0.479 231 Q N 5.001 124.870 119.800 0.115 0.000 3.223 231 Q HA 0.007 4.347 4.340 -0.001 0.000 0.299 231 Q C 1.478 177.486 176.000 0.014 0.000 1.385 231 Q CA -0.012 55.837 55.803 0.076 0.000 0.942 231 Q CB -0.335 28.468 28.738 0.108 0.000 1.748 231 Q HN 0.741 nan 8.270 nan 0.000 0.523 232 K N 2.119 122.514 120.400 -0.007 0.000 2.108 232 K HA -0.256 4.064 4.320 -0.001 0.000 0.219 232 K C 1.375 177.905 176.600 -0.116 0.000 1.054 232 K CA 2.153 58.394 56.287 -0.077 0.000 0.945 232 K CB 0.225 32.683 32.500 -0.070 0.000 0.728 232 K HN 0.374 nan 8.250 nan 0.000 0.462 233 E N 0.251 120.402 120.200 -0.081 0.000 2.512 233 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 233 E C 1.006 177.539 176.600 -0.111 0.000 1.083 233 E CA 0.731 57.081 56.400 -0.082 0.000 0.873 233 E CB 0.161 29.834 29.700 -0.044 0.000 0.897 233 E HN 0.381 nan 8.360 nan 0.000 0.514 234 R N 0.074 120.467 120.500 -0.179 0.000 2.509 234 R HA 0.358 4.698 4.340 -0.001 0.000 0.297 234 R C 0.499 176.463 176.300 -0.560 0.000 0.951 234 R CA -0.267 55.630 56.100 -0.339 0.000 1.103 234 R CB 0.575 30.651 30.300 -0.374 0.000 1.283 234 R HN 0.083 nan 8.270 nan 0.000 0.534 235 L N 0.765 121.811 121.223 -0.294 0.000 2.473 235 L HA 0.092 4.432 4.340 -0.001 0.000 0.268 235 L C 0.123 177.027 176.870 0.057 0.000 1.215 235 L CA 0.164 54.948 54.840 -0.093 0.000 0.823 235 L CB 0.355 42.428 42.059 0.025 0.000 1.099 235 L HN -0.034 nan 8.230 nan 0.000 0.483 236 D N 0.320 120.848 120.400 0.214 0.000 2.217 236 D HA 0.255 4.894 4.640 -0.001 0.000 0.248 236 D C -1.748 174.734 176.300 0.304 0.000 1.008 236 D CA -1.631 52.499 54.000 0.218 0.000 0.914 236 D CB 1.846 42.748 40.800 0.170 0.000 1.182 236 D HN 0.112 nan 8.370 nan 0.000 0.451 237 P HA -0.197 nan 4.420 nan 0.000 0.217 237 P C 0.737 177.840 177.300 -0.329 0.000 1.158 237 P CA 1.439 64.216 63.100 -0.539 0.000 0.887 237 P CB -0.067 31.419 31.700 -0.356 0.000 0.792 238 S N -1.647 114.009 115.700 -0.072 0.000 2.805 238 S HA -0.023 4.446 4.470 -0.001 0.000 0.230 238 S C 1.008 175.661 174.600 0.088 0.000 0.968 238 S CA 0.596 58.793 58.200 -0.005 0.000 0.976 238 S CB -1.038 62.170 63.200 0.013 0.000 0.787 238 S HN 0.262 nan 8.310 nan 0.000 0.533 239 E N -1.107 119.215 120.200 0.203 0.000 2.676 239 E HA 0.188 4.538 4.350 -0.001 0.000 0.225 239 E C -0.061 176.735 176.600 0.327 0.000 0.944 239 E CA -0.199 56.352 56.400 0.251 0.000 1.156 239 E CB 0.163 30.028 29.700 0.276 0.000 1.117 239 E HN 0.451 nan 8.360 nan 0.000 0.523 240 Y N -0.071 120.257 120.300 0.048 0.000 2.569 240 Y HA -0.202 4.347 4.550 -0.001 0.000 0.293 240 Y C 1.925 177.844 175.900 0.031 0.000 1.144 240 Y CA -0.071 58.052 58.100 0.038 0.000 1.321 240 Y CB -0.684 37.792 38.460 0.027 0.000 0.982 240 Y HN 0.241 nan 8.280 nan 0.000 0.558 241 C N 0.035 119.443 119.300 0.180 0.000 2.419 241 C HA -0.140 4.320 4.460 -0.001 0.000 0.281 241 C C 1.949 176.981 174.990 0.070 0.000 1.336 241 C CA 0.797 59.875 59.018 0.099 0.000 1.770 241 C CB -0.903 26.880 27.740 0.073 0.000 1.929 241 C HN 0.550 nan 8.230 nan 0.000 0.509 242 N N 0.718 119.468 118.700 0.084 0.000 2.322 242 N HA 0.058 4.797 4.740 -0.001 0.000 0.194 242 N C 1.444 176.980 175.510 0.043 0.000 1.126 242 N CA 0.189 53.275 53.050 0.060 0.000 0.845 242 N CB 0.279 38.816 38.487 0.084 0.000 0.976 242 N HN 0.343 nan 8.380 nan 0.000 0.475 243 V N 1.129 121.056 119.914 0.022 0.000 2.255 243 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 243 V C 1.487 177.581 176.094 -0.000 0.000 1.051 243 V CA 1.443 63.734 62.300 -0.015 0.000 1.018 243 V CB -0.242 31.545 31.823 -0.060 0.000 0.641 243 V HN 0.291 nan 8.190 nan 0.000 0.445 244 K N 0.523 120.924 120.400 0.001 0.000 2.276 244 K HA 0.302 4.622 4.320 -0.001 0.000 0.259 244 K C 0.182 176.783 176.600 0.001 0.000 1.001 244 K CA 0.234 56.521 56.287 0.000 0.000 0.927 244 K CB 0.711 33.207 32.500 -0.006 0.000 0.969 244 K HN 0.333 nan 8.250 nan 0.000 0.490 245 A N 2.154 124.979 122.820 0.007 0.000 2.425 245 A HA -0.001 4.319 4.320 -0.001 0.000 0.242 245 A C 0.807 178.356 177.584 -0.058 0.000 1.077 245 A CA 0.045 52.090 52.037 0.014 0.000 0.781 245 A CB 0.712 19.740 19.000 0.046 0.000 1.020 245 A HN 0.944 nan 8.150 nan 0.000 0.494 246 Q N -0.076 119.645 119.800 -0.131 0.000 2.396 246 Q HA 0.261 4.601 4.340 -0.001 0.000 0.220 246 Q C -1.135 174.449 176.000 -0.694 0.000 0.900 246 Q CA 0.549 56.075 55.803 -0.462 0.000 0.925 246 Q CB 0.276 28.605 28.738 -0.681 0.000 1.065 246 Q HN 0.691 nan 8.270 nan 0.000 0.535 247 F N 0.621 120.595 119.950 0.040 0.000 2.496 247 F HA 0.439 4.965 4.527 -0.001 0.000 0.341 247 F C -0.953 174.866 175.800 0.032 0.000 1.134 247 F CA -1.122 56.901 58.000 0.038 0.000 0.968 247 F CB 1.800 40.827 39.000 0.045 0.000 1.205 247 F HN -0.335 nan 8.300 nan 0.000 0.436 248 V N 5.038 125.044 119.914 0.153 0.000 2.318 248 V HA 0.246 4.365 4.120 -0.001 0.000 0.271 248 V C -0.224 175.928 176.094 0.097 0.000 1.030 248 V CA -0.656 61.705 62.300 0.102 0.000 0.844 248 V CB 1.279 33.137 31.823 0.058 0.000 1.015 248 V HN 0.551 nan 8.190 nan 0.000 0.460 249 L N 7.835 129.111 121.223 0.088 0.000 2.418 249 L HA 0.396 4.736 4.340 -0.001 0.000 0.274 249 L C 0.423 177.329 176.870 0.060 0.000 1.135 249 L CA 0.821 55.703 54.840 0.069 0.000 0.870 249 L CB 0.084 42.177 42.059 0.057 0.000 1.154 249 L HN 0.580 nan 8.230 nan 0.000 0.462 250 R N 3.362 123.897 120.500 0.060 0.000 2.902 250 R HA 0.629 4.968 4.340 -0.001 0.000 0.258 250 R C 0.823 177.165 176.300 0.070 0.000 1.071 250 R CA -0.319 55.817 56.100 0.060 0.000 1.024 250 R CB 1.159 31.490 30.300 0.052 0.000 1.184 250 R HN 0.717 nan 8.270 nan 0.000 0.492 251 A N 0.551 123.417 122.820 0.078 0.000 1.969 251 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 251 A C 2.030 179.669 177.584 0.091 0.000 1.169 251 A CA 1.993 54.086 52.037 0.092 0.000 0.635 251 A CB -0.621 18.434 19.000 0.092 0.000 0.810 251 A HN 0.786 nan 8.150 nan 0.000 0.445 252 S N 0.375 116.120 115.700 0.075 0.000 2.399 252 S HA -0.165 4.305 4.470 -0.001 0.000 0.231 252 S C 1.071 175.716 174.600 0.074 0.000 1.022 252 S CA 1.370 59.613 58.200 0.072 0.000 0.983 252 S CB -0.493 62.732 63.200 0.041 0.000 0.803 252 S HN 0.522 nan 8.310 nan 0.000 0.480 253 D N 1.450 121.886 120.400 0.060 0.000 2.378 253 D HA 0.099 4.739 4.640 -0.001 0.000 0.227 253 D C 1.100 177.425 176.300 0.042 0.000 1.012 253 D CA 0.491 54.519 54.000 0.047 0.000 0.905 253 D CB -0.154 40.669 40.800 0.038 0.000 0.895 253 D HN 0.469 nan 8.370 nan 0.000 0.532 254 L N -0.140 121.120 121.223 0.061 0.000 2.685 254 L HA 0.097 4.437 4.340 -0.001 0.000 0.233 254 L C 1.937 178.840 176.870 0.054 0.000 1.173 254 L CA -0.182 54.667 54.840 0.015 0.000 0.961 254 L CB -0.109 41.973 42.059 0.039 0.000 1.217 254 L HN 0.091 nan 8.230 nan 0.000 0.478 255 H N 1.778 120.846 119.070 -0.003 0.000 2.319 255 H HA -0.115 4.440 4.556 -0.001 0.000 0.297 255 H C 0.803 176.127 175.328 -0.007 0.000 1.097 255 H CA 1.686 57.738 56.048 0.006 0.000 1.285 255 H CB 0.560 30.324 29.762 0.004 0.000 1.368 255 H HN 0.416 nan 8.280 nan 0.000 0.495 256 N N 0.309 119.041 118.700 0.054 0.000 2.238 256 N HA 0.145 4.885 4.740 -0.001 0.000 0.222 256 N C -0.318 175.152 175.510 -0.067 0.000 1.133 256 N CA 0.145 53.191 53.050 -0.007 0.000 0.854 256 N CB 0.683 39.186 38.487 0.026 0.000 1.041 256 N HN 0.201 nan 8.380 nan 0.000 0.510 257 A N 1.174 123.924 122.820 -0.116 0.000 2.440 257 A HA 0.170 4.489 4.320 -0.001 0.000 0.251 257 A C 0.647 178.162 177.584 -0.116 0.000 1.089 257 A CA -0.347 51.573 52.037 -0.195 0.000 0.779 257 A CB 0.577 19.296 19.000 -0.470 0.000 1.022 257 A HN 0.118 nan 8.150 nan 0.000 0.492 258 K N 1.424 121.762 120.400 -0.104 0.000 2.440 258 K HA 0.144 4.464 4.320 -0.001 0.000 0.270 258 K C 1.309 177.916 176.600 0.012 0.000 0.980 258 K CA 0.396 56.646 56.287 -0.061 0.000 0.953 258 K CB 0.322 32.769 32.500 -0.089 0.000 0.925 258 K HN 0.720 nan 8.250 nan 0.000 0.497 259 A N 2.435 125.267 122.820 0.020 0.000 1.969 259 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 259 A C 1.788 179.403 177.584 0.053 0.000 1.169 259 A CA 1.651 53.726 52.037 0.063 0.000 0.635 259 A CB -0.568 18.427 19.000 -0.008 0.000 0.810 259 A HN 0.933 nan 8.150 nan 0.000 0.445 260 N N -0.034 118.658 118.700 -0.013 0.000 2.457 260 N HA -0.061 4.679 4.740 -0.001 0.000 0.180 260 N C 0.858 176.345 175.510 -0.038 0.000 1.050 260 N CA 0.804 53.819 53.050 -0.058 0.000 0.906 260 N CB -0.555 37.876 38.487 -0.094 0.000 0.968 260 N HN 0.565 nan 8.380 nan 0.000 0.445 261 M N 1.123 120.731 119.600 0.014 0.000 2.238 261 M HA 0.256 4.736 4.480 -0.001 0.000 0.350 261 M C -0.665 175.691 176.300 0.093 0.000 1.321 261 M CA 0.060 55.356 55.300 -0.006 0.000 1.097 261 M CB 0.787 33.335 32.600 -0.087 0.000 1.713 261 M HN -0.262 nan 8.290 nan 0.000 0.455 262 K N 3.977 124.387 120.400 0.017 0.000 2.164 262 K HA 0.555 4.874 4.320 -0.001 0.000 0.258 262 K C -1.340 175.321 176.600 0.102 0.000 0.951 262 K CA -0.745 55.577 56.287 0.059 0.000 0.844 262 K CB 2.062 34.515 32.500 -0.079 0.000 1.099 262 K HN 0.694 nan 8.250 nan 0.000 0.435 263 V N 4.774 124.795 119.914 0.178 0.000 2.406 263 V HA 0.278 4.397 4.120 -0.001 0.000 0.272 263 V C 0.407 176.660 176.094 0.265 0.000 1.043 263 V CA -0.507 61.912 62.300 0.198 0.000 0.915 263 V CB 0.513 32.492 31.823 0.260 0.000 0.988 263 V HN 0.470 nan 8.190 nan 0.000 0.466 264 L N 4.656 125.964 121.223 0.142 0.000 2.332 264 L HA 0.726 5.065 4.340 -0.001 0.000 0.269 264 L C -0.435 176.350 176.870 -0.143 0.000 1.016 264 L CA -0.778 54.092 54.840 0.050 0.000 0.809 264 L CB 1.675 43.698 42.059 -0.060 0.000 1.280 264 L HN 0.599 nan 8.230 nan 0.000 0.447 265 H N 1.779 120.653 119.070 -0.327 0.000 3.163 265 H HA 0.151 4.706 4.556 -0.001 0.000 0.322 265 H C -2.500 172.659 175.328 -0.282 0.000 1.047 265 H CA -1.130 54.674 56.048 -0.407 0.000 1.418 265 H CB 2.698 32.237 29.762 -0.371 0.000 2.016 265 H HN 0.217 nan 8.280 nan 0.000 0.454 266 P HA -0.024 nan 4.420 nan 0.000 0.223 266 P C 0.001 177.415 177.300 0.190 0.000 1.151 266 P CA 0.471 63.636 63.100 0.109 0.000 0.787 266 P CB 1.104 32.895 31.700 0.153 0.000 0.788 267 L N -2.591 118.839 121.223 0.343 0.000 0.585 267 L HA -0.109 4.230 4.340 -0.001 0.000 0.356 267 L C -2.305 174.629 176.870 0.106 0.000 0.995 267 L CA -0.796 54.058 54.840 0.023 0.000 1.223 267 L CB -1.868 40.172 42.059 -0.031 0.000 0.010 267 L HN 0.054 nan 8.230 nan 0.000 0.091 268 P HA 0.290 nan 4.420 nan 0.000 0.276 268 P C -1.388 175.821 177.300 -0.152 0.000 1.252 268 P CA -0.501 62.568 63.100 -0.051 0.000 0.802 268 P CB 0.733 32.433 31.700 0.001 0.000 1.035 269 R N 0.357 120.676 120.500 -0.302 0.000 2.474 269 R HA 0.521 4.860 4.340 -0.001 0.000 0.295 269 R C 0.079 176.325 176.300 -0.089 0.000 0.980 269 R CA -0.910 55.006 56.100 -0.307 0.000 0.934 269 R CB 0.702 30.684 30.300 -0.530 0.000 1.101 269 R HN 0.107 nan 8.270 nan 0.000 0.469 270 V N 1.002 120.913 119.914 -0.006 0.000 2.504 270 V HA -0.099 4.021 4.120 -0.001 0.000 0.215 270 V C 1.022 177.114 176.094 -0.004 0.000 1.123 270 V CA 1.576 63.878 62.300 0.004 0.000 1.143 270 V CB -0.171 31.667 31.823 0.025 0.000 0.743 270 V HN 1.064 nan 8.190 nan 0.000 0.494 271 D N -0.759 119.652 120.400 0.017 0.000 2.520 271 D HA -0.053 4.587 4.640 -0.001 0.000 0.223 271 D C 1.494 177.813 176.300 0.032 0.000 1.186 271 D CA 0.350 54.360 54.000 0.016 0.000 0.821 271 D CB -0.407 40.404 40.800 0.019 0.000 1.072 271 D HN 0.568 nan 8.370 nan 0.000 0.518 272 E N 1.429 121.665 120.200 0.059 0.000 2.333 272 E HA -0.107 4.243 4.350 -0.001 0.000 0.198 272 E C 0.433 177.070 176.600 0.062 0.000 1.007 272 E CA 0.451 56.905 56.400 0.090 0.000 0.845 272 E CB 0.076 29.858 29.700 0.137 0.000 0.766 272 E HN 0.412 nan 8.360 nan 0.000 0.507 273 I N 1.324 121.896 120.570 0.003 0.000 2.468 273 I HA 0.358 4.527 4.170 -0.001 0.000 0.284 273 I C -0.199 175.897 176.117 -0.034 0.000 1.038 273 I CA -0.974 60.299 61.300 -0.045 0.000 1.083 273 I CB 1.863 39.742 38.000 -0.201 0.000 1.223 273 I HN -0.038 nan 8.210 nan 0.000 0.443 274 A N 3.432 126.260 122.820 0.012 0.000 2.386 274 A HA 0.321 4.640 4.320 -0.001 0.000 0.248 274 A C 1.440 179.052 177.584 0.046 0.000 1.082 274 A CA 0.184 52.237 52.037 0.028 0.000 0.789 274 A CB 0.299 19.322 19.000 0.038 0.000 1.025 274 A HN 0.871 nan 8.150 nan 0.000 0.490 275 T N -1.273 113.314 114.554 0.055 0.000 3.051 275 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 275 T C 0.847 175.609 174.700 0.104 0.000 1.127 275 T CA 1.469 63.623 62.100 0.089 0.000 1.107 275 T CB -0.437 68.480 68.868 0.081 0.000 0.898 275 T HN 0.767 nan 8.240 nan 0.000 0.517 276 D N 1.161 121.611 120.400 0.084 0.000 2.363 276 D HA -0.019 4.621 4.640 -0.001 0.000 0.226 276 D C 1.620 177.982 176.300 0.104 0.000 1.020 276 D CA 0.078 54.128 54.000 0.084 0.000 0.892 276 D CB -0.495 40.344 40.800 0.066 0.000 0.900 276 D HN 0.444 nan 8.370 nan 0.000 0.531 277 V N 0.501 120.493 119.914 0.130 0.000 2.951 277 V HA -0.108 4.011 4.120 -0.001 0.000 0.255 277 V C 1.619 177.831 176.094 0.197 0.000 1.088 277 V CA 1.045 63.446 62.300 0.168 0.000 1.109 277 V CB -0.360 31.576 31.823 0.189 0.000 0.724 277 V HN 0.033 nan 8.190 nan 0.000 0.471 278 D N 1.288 121.817 120.400 0.216 0.000 2.172 278 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 278 D C 2.077 178.433 176.300 0.094 0.000 0.999 278 D CA 1.483 55.598 54.000 0.192 0.000 0.856 278 D CB -0.175 40.772 40.800 0.245 0.000 0.934 278 D HN 0.468 nan 8.370 nan 0.000 0.453 279 K N 0.124 120.578 120.400 0.090 0.000 2.365 279 K HA 0.028 4.347 4.320 -0.001 0.000 0.197 279 K C 1.079 177.706 176.600 0.045 0.000 1.042 279 K CA 0.334 56.656 56.287 0.057 0.000 0.987 279 K CB 0.041 32.572 32.500 0.053 0.000 0.779 279 K HN 0.237 nan 8.250 nan 0.000 0.484 280 T N -0.064 114.528 114.554 0.065 0.000 2.813 280 T HA 0.096 4.446 4.350 -0.001 0.000 0.297 280 T C -1.699 173.003 174.700 0.004 0.000 1.036 280 T CA -1.479 60.652 62.100 0.051 0.000 1.044 280 T CB 0.743 69.685 68.868 0.124 0.000 0.993 280 T HN -0.101 nan 8.240 nan 0.000 0.535 281 P HA 0.051 nan 4.420 nan 0.000 0.245 281 P C 0.716 177.895 177.300 -0.201 0.000 1.212 281 P CA 0.570 63.580 63.100 -0.150 0.000 0.774 281 P CB -0.018 31.534 31.700 -0.246 0.000 0.999 282 H N -0.186 118.922 119.070 0.062 0.000 2.516 282 H HA 0.265 4.821 4.556 -0.001 0.000 0.284 282 H C 0.976 176.367 175.328 0.104 0.000 0.999 282 H CA -0.001 56.084 56.048 0.062 0.000 1.303 282 H CB -0.179 29.611 29.762 0.047 0.000 1.452 282 H HN 0.065 nan 8.280 nan 0.000 0.530 283 A N 1.112 124.035 122.820 0.170 0.000 2.548 283 A HA -0.068 4.252 4.320 -0.001 0.000 0.247 283 A C 0.251 177.784 177.584 -0.085 0.000 1.067 283 A CA 0.311 52.311 52.037 -0.061 0.000 0.757 283 A CB -0.334 18.516 19.000 -0.249 0.000 0.996 283 A HN 0.717 nan 8.150 nan 0.000 0.504 284 W N 3.983 125.011 121.300 -0.452 0.000 1.419 284 W HA 0.102 4.761 4.660 -0.001 0.000 0.230 284 W C -0.018 176.343 176.519 -0.262 0.000 0.820 284 W CA -0.062 57.106 57.345 -0.294 0.000 1.448 284 W CB 0.108 29.512 29.460 -0.093 0.000 0.919 284 W HN 1.053 nan 8.180 nan 0.000 0.431 285 Y N -1.384 118.837 120.300 -0.132 0.000 2.184 285 Y HA -0.091 4.459 4.550 -0.001 0.000 0.290 285 Y C 1.989 177.739 175.900 -0.251 0.000 1.129 285 Y CA 1.305 59.265 58.100 -0.233 0.000 1.144 285 Y CB -1.547 36.693 38.460 -0.366 0.000 0.995 285 Y HN -0.259 nan 8.280 nan 0.000 0.513 286 F N 1.011 120.882 119.950 -0.133 0.000 2.102 286 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 286 F C 2.380 178.036 175.800 -0.240 0.000 1.105 286 F CA 1.202 59.115 58.000 -0.144 0.000 1.239 286 F CB -1.301 37.599 39.000 -0.165 0.000 0.991 286 F HN 0.048 nan 8.300 nan 0.000 0.474 287 Q N 0.165 119.768 119.800 -0.328 0.000 2.096 287 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 287 Q C 2.252 178.138 176.000 -0.189 0.000 0.982 287 Q CA 1.867 57.360 55.803 -0.517 0.000 0.850 287 Q CB -0.634 27.159 28.738 -1.575 0.000 0.901 287 Q HN 0.577 nan 8.270 nan 0.000 0.422 288 Q N -0.094 119.655 119.800 -0.084 0.000 2.030 288 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 288 Q C 1.975 178.035 176.000 0.101 0.000 0.986 288 Q CA 1.617 57.505 55.803 0.141 0.000 0.843 288 Q CB -0.264 28.579 28.738 0.174 0.000 0.904 288 Q HN 0.411 nan 8.270 nan 0.000 0.420 289 A N 0.689 123.549 122.820 0.067 0.000 1.873 289 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 289 A C 2.343 179.923 177.584 -0.005 0.000 1.193 289 A CA 1.860 53.929 52.037 0.054 0.000 0.629 289 A CB -1.618 17.445 19.000 0.104 0.000 0.826 289 A HN 0.642 nan 8.150 nan 0.000 0.447 290 G N -0.388 108.401 108.800 -0.018 0.000 2.479 290 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 290 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 290 G C 1.240 176.055 174.900 -0.142 0.000 1.115 290 G CA 1.103 46.152 45.100 -0.084 0.000 0.757 290 G HN 0.545 nan 8.290 nan 0.000 0.560 291 N N 0.936 119.643 118.700 0.012 0.000 2.512 291 N HA -0.034 4.705 4.740 -0.001 0.000 0.183 291 N C 2.277 177.711 175.510 -0.127 0.000 1.073 291 N CA 0.858 53.960 53.050 0.086 0.000 0.911 291 N CB -0.409 38.314 38.487 0.393 0.000 0.964 291 N HN 0.303 nan 8.380 nan 0.000 0.447 292 G N 1.361 110.076 108.800 -0.141 0.000 2.462 292 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.220 292 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.220 292 G C 1.448 176.154 174.900 -0.324 0.000 1.121 292 G CA 0.247 45.232 45.100 -0.192 0.000 0.758 292 G HN 0.191 nan 8.290 nan 0.000 0.559 293 I N 0.382 120.678 120.570 -0.456 0.000 2.226 293 I HA -0.054 4.116 4.170 -0.001 0.000 0.245 293 I C 2.422 178.225 176.117 -0.523 0.000 1.100 293 I CA 1.002 61.973 61.300 -0.549 0.000 1.374 293 I CB -1.059 36.490 38.000 -0.752 0.000 1.057 293 I HN 0.118 nan 8.210 nan 0.000 0.413 294 F N 1.044 120.848 119.950 -0.243 0.000 2.234 294 F HA 0.073 4.600 4.527 -0.001 0.000 0.296 294 F C 2.611 178.192 175.800 -0.366 0.000 1.089 294 F CA 0.747 58.552 58.000 -0.325 0.000 1.343 294 F CB -1.428 37.282 39.000 -0.484 0.000 1.040 294 F HN -0.028 nan 8.300 nan 0.000 0.498 295 A N 0.763 123.422 122.820 -0.268 0.000 1.877 295 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 295 A C 2.361 179.858 177.584 -0.144 0.000 1.186 295 A CA 1.610 53.533 52.037 -0.189 0.000 0.620 295 A CB -0.618 18.301 19.000 -0.135 0.000 0.822 295 A HN 0.313 nan 8.150 nan 0.000 0.443 296 R N -0.845 119.508 120.500 -0.245 0.000 2.075 296 R HA -0.060 4.279 4.340 -0.001 0.000 0.226 296 R C 2.505 178.738 176.300 -0.113 0.000 1.114 296 R CA 1.198 57.108 56.100 -0.316 0.000 0.972 296 R CB -0.377 29.452 30.300 -0.785 0.000 0.869 296 R HN 0.650 nan 8.270 nan 0.000 0.437 297 Q N 0.608 120.354 119.800 -0.090 0.000 2.062 297 Q HA -0.231 4.109 4.340 -0.001 0.000 0.209 297 Q C 2.302 178.322 176.000 0.034 0.000 0.996 297 Q CA 1.951 57.755 55.803 0.001 0.000 0.859 297 Q CB -0.321 28.433 28.738 0.027 0.000 0.920 297 Q HN 0.368 nan 8.270 nan 0.000 0.415 298 A N 1.055 123.888 122.820 0.022 0.000 1.859 298 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 298 A C 2.071 179.696 177.584 0.068 0.000 1.209 298 A CA 1.746 53.809 52.037 0.044 0.000 0.639 298 A CB -1.026 17.992 19.000 0.030 0.000 0.835 298 A HN 0.366 nan 8.150 nan 0.000 0.450 299 L N -0.359 120.905 121.223 0.069 0.000 2.013 299 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 299 L C 2.427 179.377 176.870 0.134 0.000 1.073 299 L CA 1.902 56.809 54.840 0.111 0.000 0.753 299 L CB -0.672 41.470 42.059 0.139 0.000 0.890 299 L HN 0.458 nan 8.230 nan 0.000 0.432 300 L N -1.311 119.999 121.223 0.146 0.000 2.056 300 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 300 L C 2.620 179.558 176.870 0.114 0.000 1.078 300 L CA 1.201 56.128 54.840 0.145 0.000 0.749 300 L CB -0.844 41.309 42.059 0.157 0.000 0.901 300 L HN 0.344 nan 8.230 nan 0.000 0.433 301 A N 0.060 122.939 122.820 0.098 0.000 1.877 301 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 301 A C 2.266 179.915 177.584 0.108 0.000 1.186 301 A CA 1.518 53.609 52.037 0.091 0.000 0.620 301 A CB -0.779 18.265 19.000 0.073 0.000 0.822 301 A HN 0.337 nan 8.150 nan 0.000 0.443 302 L N -0.605 120.683 121.223 0.108 0.000 2.012 302 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 302 L C 2.504 179.474 176.870 0.167 0.000 1.073 302 L CA 1.288 56.201 54.840 0.121 0.000 0.748 302 L CB -0.407 41.715 42.059 0.106 0.000 0.891 302 L HN 0.269 nan 8.230 nan 0.000 0.431 303 V N -0.495 119.504 119.914 0.141 0.000 2.591 303 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 303 V C 1.858 178.023 176.094 0.118 0.000 1.053 303 V CA 1.253 63.617 62.300 0.108 0.000 1.068 303 V CB -0.045 31.816 31.823 0.064 0.000 0.689 303 V HN 0.368 nan 8.190 nan 0.000 0.462 304 L N -0.731 120.595 121.223 0.172 0.000 2.766 304 L HA 0.328 4.668 4.340 -0.001 0.000 0.242 304 L C 0.337 177.395 176.870 0.312 0.000 1.136 304 L CA 0.072 55.026 54.840 0.190 0.000 0.933 304 L CB 0.167 42.293 42.059 0.111 0.000 1.241 304 L HN 0.246 nan 8.230 nan 0.000 0.522 305 N N -0.147 118.727 118.700 0.291 0.000 2.399 305 N HA 0.278 5.017 4.740 -0.001 0.000 0.280 305 N C 0.821 176.305 175.510 -0.043 0.000 1.008 305 N CA -0.386 52.746 53.050 0.137 0.000 0.894 305 N CB 1.401 39.934 38.487 0.076 0.000 1.273 305 N HN -0.106 nan 8.380 nan 0.000 0.486 306 R N 0.960 121.208 120.500 -0.420 0.000 2.097 306 R HA -0.062 4.278 4.340 -0.001 0.000 0.236 306 R C -0.376 175.739 176.300 -0.309 0.000 1.135 306 R CA 1.272 56.897 56.100 -0.792 0.000 0.934 306 R CB -0.029 29.859 30.300 -0.688 0.000 0.846 306 R HN 0.638 nan 8.270 nan 0.000 0.431 307 D N 0.504 120.801 120.400 -0.171 0.000 2.177 307 D HA 0.179 4.819 4.640 -0.001 0.000 0.247 307 D C -0.271 176.008 176.300 -0.035 0.000 1.063 307 D CA -0.361 53.586 54.000 -0.087 0.000 0.867 307 D CB 1.374 42.132 40.800 -0.070 0.000 1.168 307 D HN -0.026 nan 8.370 nan 0.000 0.445 308 L N 1.031 122.246 121.223 -0.014 0.000 2.543 308 L HA -0.021 4.319 4.340 -0.001 0.000 0.285 308 L C 0.645 177.522 176.870 0.012 0.000 1.236 308 L CA -0.320 54.526 54.840 0.010 0.000 0.871 308 L CB -0.080 41.988 42.059 0.016 0.000 1.121 308 L HN 0.158 nan 8.230 nan 0.000 0.501 309 V N 2.187 122.115 119.914 0.023 0.000 2.521 309 V HA 0.239 4.358 4.120 -0.001 0.000 0.286 309 V C 0.465 176.572 176.094 0.022 0.000 1.034 309 V CA -0.687 61.627 62.300 0.023 0.000 1.045 309 V CB 0.067 31.908 31.823 0.031 0.000 0.974 309 V HN 0.540 nan 8.190 nan 0.000 0.480 310 L N 0.000 121.233 121.223 0.017 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 310 L CA 0.000 54.849 54.840 0.016 0.000 0.813 310 L CB 0.000 42.066 42.059 0.012 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502