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 9atc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKFGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 N N 2.027 120.717 118.700 -0.017 0.000 2.482 2 N HA 0.476 5.215 4.740 -0.002 0.000 0.260 2 N C -1.498 174.054 175.510 0.069 0.000 1.236 2 N CA -1.405 51.666 53.050 0.036 0.000 0.938 2 N CB 1.044 39.570 38.487 0.064 0.000 1.128 2 N HN 0.336 nan 8.380 nan 0.000 0.448 3 P HA -0.074 nan 4.420 nan 0.000 0.228 3 P C 0.292 177.626 177.300 0.058 0.000 1.151 3 P CA 0.667 63.798 63.100 0.051 0.000 0.770 3 P CB 0.297 32.020 31.700 0.038 0.000 0.786 4 L N -3.513 117.756 121.223 0.076 0.000 2.766 4 L HA 0.227 4.565 4.340 -0.002 0.000 0.242 4 L C 0.163 177.080 176.870 0.079 0.000 1.136 4 L CA -0.801 54.077 54.840 0.063 0.000 0.933 4 L CB -1.232 40.863 42.059 0.060 0.000 1.241 4 L HN -0.029 nan 8.230 nan 0.000 0.522 5 Y N 1.816 122.106 120.300 -0.017 0.000 2.632 5 Y HA 0.032 4.581 4.550 -0.002 0.000 0.329 5 Y C 1.306 177.176 175.900 -0.050 0.000 1.174 5 Y CA 0.602 58.688 58.100 -0.024 0.000 1.469 5 Y CB 0.217 38.668 38.460 -0.014 0.000 1.242 5 Y HN 0.380 nan 8.280 nan 0.000 0.540 6 Q N 0.881 120.340 119.800 -0.569 0.000 2.305 6 Q HA -0.285 4.054 4.340 -0.002 0.000 0.203 6 Q C -0.234 175.521 176.000 -0.409 0.000 0.663 6 Q CA 1.340 56.820 55.803 -0.537 0.000 1.389 6 Q CB -1.218 27.198 28.738 -0.537 0.000 1.566 6 Q HN 0.521 nan 8.270 nan 0.000 0.755 7 K N 1.004 121.246 120.400 -0.263 0.000 2.326 7 K HA 0.208 4.526 4.320 -0.002 0.000 0.275 7 K C -0.325 176.129 176.600 -0.244 0.000 1.018 7 K CA -0.225 55.922 56.287 -0.235 0.000 0.962 7 K CB 0.444 32.896 32.500 -0.079 0.000 0.953 7 K HN 0.155 nan 8.250 nan 0.000 0.475 8 H N 2.286 121.339 119.070 -0.029 0.000 2.562 8 H HA 0.243 4.798 4.556 -0.002 0.000 0.314 8 H C 0.323 175.651 175.328 0.000 0.000 1.079 8 H CA -0.792 55.243 56.048 -0.022 0.000 1.349 8 H CB 0.666 30.410 29.762 -0.030 0.000 1.432 8 H HN 0.451 nan 8.280 nan 0.000 0.479 9 I N 2.158 122.800 120.570 0.120 0.000 2.282 9 I HA 0.180 4.349 4.170 -0.002 0.000 0.290 9 I C 0.403 176.579 176.117 0.099 0.000 1.090 9 I CA 0.037 61.396 61.300 0.098 0.000 1.231 9 I CB -0.383 37.675 38.000 0.098 0.000 1.434 9 I HN 0.518 nan 8.210 nan 0.000 0.487 10 I N 2.548 123.169 120.570 0.085 0.000 3.194 10 I HA 0.090 4.259 4.170 -0.002 0.000 0.271 10 I C 0.911 177.071 176.117 0.072 0.000 1.150 10 I CA 0.601 61.941 61.300 0.066 0.000 1.440 10 I CB 0.294 38.316 38.000 0.037 0.000 1.276 10 I HN 0.483 nan 8.210 nan 0.000 0.457 11 S N 0.199 115.940 115.700 0.068 0.000 2.689 11 S HA 0.349 4.818 4.470 -0.002 0.000 0.306 11 S C 0.452 175.097 174.600 0.076 0.000 1.104 11 S CA -0.507 57.736 58.200 0.071 0.000 0.973 11 S CB 2.672 65.905 63.200 0.055 0.000 1.121 11 S HN 0.045 nan 8.310 nan 0.000 0.523 12 I N 1.463 122.081 120.570 0.080 0.000 2.584 12 I HA 0.106 4.275 4.170 -0.002 0.000 0.255 12 I C 1.234 177.391 176.117 0.066 0.000 1.145 12 I CA 1.167 62.515 61.300 0.080 0.000 1.462 12 I CB -0.219 37.834 38.000 0.087 0.000 1.102 12 I HN 0.560 nan 8.210 nan 0.000 0.433 13 N N 0.309 119.043 118.700 0.056 0.000 2.314 13 N HA -0.048 4.691 4.740 -0.002 0.000 0.200 13 N C 0.427 175.956 175.510 0.031 0.000 1.135 13 N CA 0.183 53.257 53.050 0.041 0.000 0.835 13 N CB 0.229 38.737 38.487 0.035 0.000 0.989 13 N HN 0.310 nan 8.380 nan 0.000 0.478 14 D N -0.091 120.332 120.400 0.038 0.000 2.305 14 D HA 0.081 4.720 4.640 -0.002 0.000 0.206 14 D C 0.182 176.502 176.300 0.034 0.000 0.974 14 D CA 0.367 54.387 54.000 0.034 0.000 0.871 14 D CB 0.475 41.301 40.800 0.043 0.000 0.947 14 D HN 0.042 nan 8.370 nan 0.000 0.516 15 L N 0.021 121.268 121.223 0.041 0.000 2.416 15 L HA 0.399 4.737 4.340 -0.002 0.000 0.262 15 L C 0.452 177.337 176.870 0.025 0.000 1.093 15 L CA -0.327 54.537 54.840 0.040 0.000 0.801 15 L CB 1.661 43.755 42.059 0.058 0.000 1.191 15 L HN -0.297 nan 8.230 nan 0.000 0.459 16 S N 0.349 116.060 115.700 0.018 0.000 2.621 16 S HA 0.432 4.901 4.470 -0.002 0.000 0.302 16 S C 0.998 175.589 174.600 -0.016 0.000 1.093 16 S CA -0.707 57.488 58.200 -0.008 0.000 1.017 16 S CB 2.006 65.199 63.200 -0.011 0.000 1.077 16 S HN 0.599 nan 8.310 nan 0.000 0.517 17 R N 1.247 121.697 120.500 -0.083 0.000 2.119 17 R HA -0.198 4.141 4.340 -0.002 0.000 0.246 17 R C 0.513 176.797 176.300 -0.027 0.000 1.146 17 R CA 2.179 58.191 56.100 -0.147 0.000 0.962 17 R CB -0.514 29.584 30.300 -0.336 0.000 0.863 17 R HN 0.631 nan 8.270 nan 0.000 0.442 18 D N 0.558 120.948 120.400 -0.017 0.000 2.178 18 D HA -0.141 4.497 4.640 -0.002 0.000 0.201 18 D C 1.294 177.622 176.300 0.047 0.000 0.980 18 D CA 1.646 55.658 54.000 0.021 0.000 0.842 18 D CB -0.244 40.561 40.800 0.010 0.000 0.948 18 D HN 0.604 nan 8.370 nan 0.000 0.472 19 D N -0.396 120.032 120.400 0.047 0.000 2.346 19 D HA -0.049 4.590 4.640 -0.002 0.000 0.206 19 D C 1.915 178.265 176.300 0.082 0.000 1.001 19 D CA -0.144 53.892 54.000 0.059 0.000 0.871 19 D CB -0.419 40.410 40.800 0.049 0.000 0.943 19 D HN 0.022 nan 8.370 nan 0.000 0.518 20 L N 0.705 121.988 121.223 0.101 0.000 2.056 20 L HA -0.023 4.316 4.340 -0.002 0.000 0.207 20 L C 1.683 178.657 176.870 0.173 0.000 1.078 20 L CA 1.537 56.466 54.840 0.148 0.000 0.749 20 L CB -0.915 41.264 42.059 0.201 0.000 0.901 20 L HN -0.049 nan 8.230 nan 0.000 0.433 21 N N -1.307 117.499 118.700 0.176 0.000 2.244 21 N HA -0.172 4.566 4.740 -0.002 0.000 0.183 21 N C 1.590 177.170 175.510 0.117 0.000 1.016 21 N CA 0.894 54.045 53.050 0.168 0.000 0.866 21 N CB -0.163 38.417 38.487 0.155 0.000 0.980 21 N HN 0.231 nan 8.380 nan 0.000 0.430 22 L N -0.344 120.934 121.223 0.092 0.000 2.240 22 L HA 0.071 4.409 4.340 -0.002 0.000 0.211 22 L C 1.614 178.525 176.870 0.069 0.000 1.106 22 L CA 0.878 55.761 54.840 0.072 0.000 0.793 22 L CB -0.096 41.999 42.059 0.059 0.000 0.927 22 L HN -0.040 nan 8.230 nan 0.000 0.446 23 V N -1.009 118.951 119.914 0.078 0.000 2.323 23 V HA -0.225 3.894 4.120 -0.002 0.000 0.244 23 V C 2.394 178.518 176.094 0.051 0.000 1.041 23 V CA 1.262 63.598 62.300 0.060 0.000 1.025 23 V CB -0.466 31.398 31.823 0.069 0.000 0.656 23 V HN 0.277 nan 8.190 nan 0.000 0.451 24 L N 0.659 121.945 121.223 0.105 0.000 1.989 24 L HA -0.128 4.210 4.340 -0.002 0.000 0.211 24 L C 2.667 179.638 176.870 0.169 0.000 1.071 24 L CA 2.418 57.361 54.840 0.172 0.000 0.749 24 L CB -1.586 40.608 42.059 0.224 0.000 0.890 24 L HN 0.304 nan 8.230 nan 0.000 0.431 25 A N -1.568 121.330 122.820 0.129 0.000 1.940 25 A HA -0.233 4.085 4.320 -0.002 0.000 0.219 25 A C 2.367 179.996 177.584 0.074 0.000 1.176 25 A CA 2.363 54.463 52.037 0.106 0.000 0.631 25 A CB -1.029 18.019 19.000 0.080 0.000 0.814 25 A HN 0.466 nan 8.150 nan 0.000 0.446 26 T N 0.110 114.692 114.554 0.046 0.000 2.821 26 T HA 0.016 4.365 4.350 -0.002 0.000 0.267 26 T C 2.218 176.910 174.700 -0.013 0.000 1.046 26 T CA 1.455 63.568 62.100 0.022 0.000 1.139 26 T CB -0.404 68.477 68.868 0.022 0.000 0.871 26 T HN 0.610 nan 8.240 nan 0.000 0.454 27 A N 1.551 124.320 122.820 -0.084 0.000 1.902 27 A HA 0.140 4.459 4.320 -0.002 0.000 0.217 27 A C 2.668 180.146 177.584 -0.176 0.000 1.181 27 A CA 1.829 53.712 52.037 -0.257 0.000 0.623 27 A CB -1.159 17.384 19.000 -0.762 0.000 0.818 27 A HN 0.498 nan 8.150 nan 0.000 0.443 28 A N -0.337 122.535 122.820 0.086 0.000 1.908 28 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 28 A C 2.105 179.717 177.584 0.046 0.000 1.181 28 A CA 2.303 54.483 52.037 0.239 0.000 0.627 28 A CB -0.443 18.716 19.000 0.265 0.000 0.818 28 A HN 0.553 nan 8.150 nan 0.000 0.445 29 K N -0.474 119.941 120.400 0.025 0.000 1.984 29 K HA 0.036 4.354 4.320 -0.002 0.000 0.209 29 K C 1.819 178.411 176.600 -0.013 0.000 1.046 29 K CA 1.351 57.641 56.287 0.006 0.000 0.934 29 K CB -0.368 32.142 32.500 0.018 0.000 0.717 29 K HN 0.414 nan 8.250 nan 0.000 0.438 30 L N 0.975 122.196 121.223 -0.004 0.000 2.191 30 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 30 L C 2.474 179.344 176.870 -0.000 0.000 1.103 30 L CA 1.158 56.016 54.840 0.030 0.000 0.769 30 L CB -0.277 41.832 42.059 0.082 0.000 0.908 30 L HN 0.249 nan 8.230 nan 0.000 0.438 31 K N 0.151 120.443 120.400 -0.180 0.000 2.148 31 K HA -0.146 4.173 4.320 -0.002 0.000 0.204 31 K C 2.093 178.549 176.600 -0.240 0.000 1.050 31 K CA 1.103 57.070 56.287 -0.534 0.000 0.942 31 K CB 0.030 31.986 32.500 -0.906 0.000 0.724 31 K HN 0.273 nan 8.250 nan 0.000 0.446 32 A N 0.594 123.340 122.820 -0.123 0.000 1.832 32 A HA -0.066 4.253 4.320 -0.002 0.000 0.214 32 A C 1.177 178.747 177.584 -0.025 0.000 1.204 32 A CA 1.691 53.692 52.037 -0.059 0.000 0.606 32 A CB -0.926 18.055 19.000 -0.032 0.000 0.849 32 A HN 0.510 nan 8.150 nan 0.000 0.445 33 N N 1.664 120.359 118.700 -0.008 0.000 2.626 33 N HA 0.551 5.290 4.740 -0.002 0.000 0.249 33 N C -2.855 172.670 175.510 0.026 0.000 1.021 33 N CA -1.556 51.500 53.050 0.010 0.000 0.886 33 N CB 0.345 38.837 38.487 0.010 0.000 1.149 33 N HN 0.335 nan 8.380 nan 0.000 0.517 34 P HA 0.043 nan 4.420 nan 0.000 0.266 34 P C -0.846 176.485 177.300 0.051 0.000 1.193 34 P CA 0.283 63.423 63.100 0.067 0.000 0.770 34 P CB 0.844 32.594 31.700 0.084 0.000 0.836 35 Q N 2.162 121.994 119.800 0.054 0.000 2.815 35 Q HA 0.184 4.523 4.340 -0.002 0.000 0.329 35 Q C -1.781 174.241 176.000 0.036 0.000 1.037 35 Q CA -1.445 54.382 55.803 0.039 0.000 1.002 35 Q CB 0.882 29.641 28.738 0.036 0.000 1.274 35 Q HN 0.381 nan 8.270 nan 0.000 0.452 36 P HA -0.178 nan 4.420 nan 0.000 0.220 36 P C -0.066 177.248 177.300 0.023 0.000 1.144 36 P CA 1.399 64.519 63.100 0.035 0.000 0.800 36 P CB 0.304 32.022 31.700 0.030 0.000 0.772 37 E N -2.004 118.201 120.200 0.008 0.000 3.157 37 E HA 0.115 4.464 4.350 -0.002 0.000 0.203 37 E C 0.814 177.401 176.600 -0.021 0.000 0.982 37 E CA -0.299 56.091 56.400 -0.017 0.000 1.217 37 E CB -0.100 29.580 29.700 -0.033 0.000 1.123 37 E HN 0.043 nan 8.360 nan 0.000 0.457 38 L N 0.181 121.406 121.223 0.003 0.000 2.007 38 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 38 L C 1.293 178.169 176.870 0.010 0.000 1.073 38 L CA 1.823 56.669 54.840 0.010 0.000 0.744 38 L CB 0.009 42.084 42.059 0.027 0.000 0.898 38 L HN 0.268 nan 8.230 nan 0.000 0.435 39 L N 0.757 121.993 121.223 0.022 0.000 2.718 39 L HA 0.057 4.396 4.340 -0.002 0.000 0.242 39 L C 0.688 177.563 176.870 0.008 0.000 1.203 39 L CA -0.079 54.779 54.840 0.030 0.000 1.011 39 L CB -0.800 41.287 42.059 0.046 0.000 1.250 39 L HN 0.228 nan 8.230 nan 0.000 0.437 40 K N 0.406 120.773 120.400 -0.055 0.000 2.489 40 K HA -0.068 4.251 4.320 -0.002 0.000 0.278 40 K C 0.385 176.876 176.600 -0.181 0.000 1.000 40 K CA 0.432 56.621 56.287 -0.162 0.000 1.012 40 K CB 0.177 32.504 32.500 -0.288 0.000 0.903 40 K HN 0.358 nan 8.250 nan 0.000 0.485 41 H N -1.734 117.365 119.070 0.049 0.000 3.898 41 H HA -0.224 4.330 4.556 -0.002 0.000 0.171 41 H C -0.018 175.340 175.328 0.050 0.000 0.920 41 H CA 1.323 57.400 56.048 0.047 0.000 1.238 41 H CB -1.341 28.446 29.762 0.042 0.000 0.997 41 H HN 0.694 nan 8.280 nan 0.000 0.380 42 K N 1.832 122.317 120.400 0.141 0.000 2.218 42 K HA 0.653 4.972 4.320 -0.002 0.000 0.276 42 K C 0.067 176.722 176.600 0.090 0.000 1.022 42 K CA 0.262 56.613 56.287 0.107 0.000 0.946 42 K CB 1.152 33.701 32.500 0.082 0.000 1.000 42 K HN 0.150 nan 8.250 nan 0.000 0.468 43 V N 3.509 123.473 119.914 0.083 0.000 2.417 43 V HA 0.519 4.638 4.120 -0.002 0.000 0.291 43 V C -0.352 175.778 176.094 0.059 0.000 1.024 43 V CA -0.661 61.685 62.300 0.078 0.000 0.861 43 V CB 1.009 32.890 31.823 0.096 0.000 0.985 43 V HN 0.789 nan 8.190 nan 0.000 0.436 44 I N 3.636 124.228 120.570 0.037 0.000 2.569 44 I HA 0.704 4.873 4.170 -0.002 0.000 0.296 44 I C 0.281 176.398 176.117 0.001 0.000 1.028 44 I CA -0.773 60.532 61.300 0.008 0.000 1.082 44 I CB 2.083 40.075 38.000 -0.014 0.000 1.264 44 I HN 0.633 nan 8.210 nan 0.000 0.429 45 A N 3.772 126.581 122.820 -0.019 0.000 2.289 45 A HA 0.493 4.812 4.320 -0.002 0.000 0.298 45 A C -0.076 177.437 177.584 -0.118 0.000 1.208 45 A CA -0.227 51.791 52.037 -0.031 0.000 0.845 45 A CB 0.706 19.697 19.000 -0.016 0.000 1.125 45 A HN 0.601 nan 8.150 nan 0.000 0.517 46 S N 1.860 117.491 115.700 -0.115 0.000 2.695 46 S HA 0.257 4.725 4.470 -0.002 0.000 0.275 46 S C -0.423 173.962 174.600 -0.357 0.000 1.203 46 S CA -0.410 57.713 58.200 -0.128 0.000 1.061 46 S CB -0.567 62.652 63.200 0.033 0.000 1.152 46 S HN 0.713 nan 8.310 nan 0.000 0.495 47 C N 5.417 124.354 119.300 -0.605 0.000 2.210 47 C HA 0.357 4.815 4.460 -0.002 0.000 0.377 47 C C 0.099 174.481 174.990 -1.014 0.000 1.037 47 C CA -0.692 57.625 59.018 -1.167 0.000 1.405 47 C CB -2.204 25.125 27.740 -0.685 0.000 1.802 47 C HN 0.739 nan 8.230 nan 0.000 0.495 48 F N 2.580 122.015 119.950 -0.858 0.000 2.467 48 F HA 0.293 4.818 4.527 -0.004 0.000 0.349 48 F C 1.057 176.729 175.800 -0.213 0.000 1.182 48 F CA -0.749 57.036 58.000 -0.358 0.000 1.279 48 F CB -0.214 38.660 39.000 -0.211 0.000 1.626 48 F HN 0.514 nan 8.300 nan 0.000 0.596 49 F N 0.088 120.057 119.950 0.031 0.000 2.287 49 F HA -0.164 4.360 4.527 -0.005 0.000 0.301 49 F C 1.461 177.332 175.800 0.119 0.000 1.069 49 F CA 1.021 59.151 58.000 0.216 0.000 1.372 49 F CB -0.092 39.065 39.000 0.262 0.000 1.056 49 F HN 0.248 nan 8.300 nan 0.000 0.523 50 E N 0.752 121.113 120.200 0.269 0.000 2.155 50 E HA 0.520 4.869 4.350 -0.002 0.000 0.264 50 E C -0.558 176.178 176.600 0.227 0.000 0.886 50 E CA -0.768 55.740 56.400 0.179 0.000 0.752 50 E CB 1.206 30.979 29.700 0.123 0.000 1.133 50 E HN 0.060 nan 8.360 nan 0.000 0.414 51 A N 3.305 126.219 122.820 0.156 0.000 2.466 51 A HA 0.324 4.643 4.320 -0.002 0.000 0.238 51 A C -0.017 177.621 177.584 0.089 0.000 1.074 51 A CA 0.191 52.291 52.037 0.105 0.000 0.774 51 A CB 0.684 19.713 19.000 0.049 0.000 1.015 51 A HN 0.451 nan 8.150 nan 0.000 0.498 52 S N -0.427 115.272 115.700 -0.002 0.000 2.388 52 S HA 0.308 4.777 4.470 -0.002 0.000 0.279 52 S C 0.427 174.924 174.600 -0.171 0.000 0.987 52 S CA 0.116 58.309 58.200 -0.011 0.000 0.993 52 S CB -0.028 63.239 63.200 0.111 0.000 1.207 52 S HN 1.498 nan 8.310 nan 0.000 0.425 53 T N 2.065 116.542 114.554 -0.127 0.000 3.067 53 T HA 0.101 4.450 4.350 -0.002 0.000 0.257 53 T C 1.564 176.192 174.700 -0.121 0.000 1.105 53 T CA 0.141 62.137 62.100 -0.174 0.000 1.104 53 T CB -0.147 68.655 68.868 -0.110 0.000 0.925 53 T HN 0.623 nan 8.240 nan 0.000 0.498 54 R N 0.981 121.452 120.500 -0.048 0.000 2.115 54 R HA 0.063 4.402 4.340 -0.002 0.000 0.226 54 R C 2.332 178.643 176.300 0.018 0.000 1.100 54 R CA 1.446 57.543 56.100 -0.005 0.000 0.980 54 R CB -0.834 29.487 30.300 0.034 0.000 0.875 54 R HN 0.299 nan 8.270 nan 0.000 0.445 55 T N 0.779 115.362 114.554 0.049 0.000 2.942 55 T HA -0.025 4.324 4.350 -0.002 0.000 0.265 55 T C 1.738 176.534 174.700 0.161 0.000 1.062 55 T CA 0.723 62.935 62.100 0.187 0.000 1.139 55 T CB 0.012 69.113 68.868 0.388 0.000 0.883 55 T HN 0.245 nan 8.240 nan 0.000 0.468 56 R N 0.746 121.103 120.500 -0.238 0.000 2.057 56 R HA 0.088 4.427 4.340 -0.002 0.000 0.229 56 R C 2.294 178.533 176.300 -0.101 0.000 1.136 56 R CA 0.998 56.829 56.100 -0.449 0.000 0.952 56 R CB -0.399 29.315 30.300 -0.976 0.000 0.848 56 R HN 0.321 nan 8.270 nan 0.000 0.430 57 L N 0.404 121.572 121.223 -0.092 0.000 2.127 57 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 57 L C 2.646 179.521 176.870 0.008 0.000 1.089 57 L CA 1.241 56.065 54.840 -0.028 0.000 0.757 57 L CB -0.440 41.599 42.059 -0.033 0.000 0.899 57 L HN 0.300 nan 8.230 nan 0.000 0.434 58 S N -0.369 115.335 115.700 0.006 0.000 2.338 58 S HA -0.141 4.328 4.470 -0.002 0.000 0.218 58 S C 1.916 176.512 174.600 -0.007 0.000 1.032 58 S CA 1.011 59.192 58.200 -0.033 0.000 0.999 58 S CB -0.240 62.919 63.200 -0.067 0.000 0.905 58 S HN 0.253 nan 8.310 nan 0.000 0.439 59 F N 2.158 122.129 119.950 0.035 0.000 2.091 59 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 59 F C 2.545 178.344 175.800 -0.001 0.000 1.103 59 F CA 1.725 59.755 58.000 0.051 0.000 1.228 59 F CB -0.553 38.537 39.000 0.150 0.000 0.984 59 F HN 0.352 nan 8.300 nan 0.000 0.477 60 E N -1.303 119.016 120.200 0.198 0.000 2.204 60 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 60 E C 2.080 178.689 176.600 0.015 0.000 0.989 60 E CA 1.481 57.905 56.400 0.040 0.000 0.824 60 E CB -0.256 29.463 29.700 0.032 0.000 0.756 60 E HN 0.346 nan 8.360 nan 0.000 0.477 61 T N 0.357 114.956 114.554 0.075 0.000 2.812 61 T HA -0.073 4.275 4.350 -0.002 0.000 0.264 61 T C 2.102 176.837 174.700 0.058 0.000 1.042 61 T CA 0.922 63.083 62.100 0.102 0.000 1.140 61 T CB -0.070 68.820 68.868 0.037 0.000 0.870 61 T HN 0.028 nan 8.240 nan 0.000 0.445 62 S N 1.298 117.006 115.700 0.014 0.000 2.400 62 S HA -0.057 4.412 4.470 -0.002 0.000 0.232 62 S C 2.045 176.669 174.600 0.040 0.000 1.025 62 S CA 1.132 59.335 58.200 0.004 0.000 0.993 62 S CB -0.337 62.855 63.200 -0.012 0.000 0.808 62 S HN 0.446 nan 8.310 nan 0.000 0.478 63 M N 0.088 119.700 119.600 0.020 0.000 2.123 63 M HA -0.070 4.408 4.480 -0.002 0.000 0.263 63 M C 2.061 178.362 176.300 0.001 0.000 1.069 63 M CA 1.222 56.511 55.300 -0.019 0.000 1.133 63 M CB -0.572 31.962 32.600 -0.111 0.000 1.356 63 M HN 0.275 nan 8.290 nan 0.000 0.415 64 H N 0.245 119.343 119.070 0.047 0.000 2.387 64 H HA 0.014 4.569 4.556 -0.003 0.000 0.299 64 H C 2.068 177.411 175.328 0.026 0.000 1.090 64 H CA 1.146 57.214 56.048 0.033 0.000 1.332 64 H CB -0.259 29.519 29.762 0.026 0.000 1.386 64 H HN 0.209 nan 8.280 nan 0.000 0.516 65 R N 0.615 121.199 120.500 0.141 0.000 2.285 65 R HA 0.002 4.341 4.340 -0.002 0.000 0.213 65 R C 1.438 177.784 176.300 0.077 0.000 1.068 65 R CA 0.337 56.491 56.100 0.089 0.000 1.004 65 R CB -0.134 30.203 30.300 0.061 0.000 0.873 65 R HN 0.334 nan 8.270 nan 0.000 0.467 66 L N -0.846 120.422 121.223 0.076 0.000 2.769 66 L HA 0.250 4.589 4.340 -0.002 0.000 0.240 66 L C 0.989 177.891 176.870 0.054 0.000 1.163 66 L CA 0.199 55.075 54.840 0.060 0.000 0.962 66 L CB 0.542 42.635 42.059 0.057 0.000 1.258 66 L HN 0.254 nan 8.230 nan 0.000 0.513 67 G N 0.404 109.247 108.800 0.072 0.000 2.162 67 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.260 67 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.260 67 G C 0.436 175.383 174.900 0.078 0.000 0.976 67 G CA 0.163 45.301 45.100 0.064 0.000 0.655 67 G HN 0.500 nan 8.290 nan 0.000 0.533 68 A N -0.332 122.539 122.820 0.084 0.000 2.332 68 A HA 0.806 5.124 4.320 -0.002 0.000 0.258 68 A C 0.758 178.404 177.584 0.104 0.000 1.087 68 A CA 0.948 53.028 52.037 0.073 0.000 0.802 68 A CB 0.989 20.011 19.000 0.037 0.000 1.042 68 A HN 1.391 nan 8.150 nan 0.000 0.489 69 S N -0.635 115.119 115.700 0.091 0.000 2.617 69 S HA 0.614 5.083 4.470 -0.002 0.000 0.283 69 S C -0.715 173.912 174.600 0.047 0.000 1.189 69 S CA -0.473 57.793 58.200 0.110 0.000 1.036 69 S CB 0.794 64.060 63.200 0.110 0.000 1.014 69 S HN 0.763 nan 8.310 nan 0.000 0.522 70 V N 4.301 124.249 119.914 0.056 0.000 2.531 70 V HA 0.588 4.707 4.120 -0.002 0.000 0.301 70 V C -0.355 175.775 176.094 0.061 0.000 1.034 70 V CA -0.676 61.631 62.300 0.012 0.000 0.865 70 V CB 1.497 33.272 31.823 -0.080 0.000 0.995 70 V HN 0.803 nan 8.190 nan 0.000 0.424 71 V N 1.744 121.696 119.914 0.064 0.000 2.864 71 V HA 1.156 5.275 4.120 -0.002 0.000 0.314 71 V C 0.238 176.387 176.094 0.091 0.000 1.073 71 V CA 0.117 62.469 62.300 0.087 0.000 0.956 71 V CB 1.355 33.244 31.823 0.110 0.000 1.023 71 V HN 1.243 nan 8.190 nan 0.000 0.435 72 G N 1.565 110.441 108.800 0.128 0.000 2.356 72 G HA2 0.681 4.640 3.960 -0.002 0.000 0.281 72 G HA3 0.681 4.640 3.960 -0.002 0.000 0.281 72 G C -1.528 173.532 174.900 0.268 0.000 1.246 72 G CA 0.014 45.189 45.100 0.126 0.000 0.889 72 G HN 2.088 nan 8.290 nan 0.000 0.486 73 F N -1.545 118.398 119.950 -0.011 0.000 2.708 73 F HA 0.763 5.287 4.527 -0.004 0.000 0.309 73 F C -0.773 175.032 175.800 0.007 0.000 1.120 73 F CA -1.232 56.752 58.000 -0.027 0.000 0.978 73 F CB 1.276 40.227 39.000 -0.082 0.000 1.283 73 F HN 0.456 nan 8.300 nan 0.000 0.439 74 S N 1.771 117.575 115.700 0.173 0.000 2.448 74 S HA 0.402 4.870 4.470 -0.002 0.000 0.320 74 S C -1.114 173.611 174.600 0.208 0.000 1.071 74 S CA -0.431 57.844 58.200 0.124 0.000 1.113 74 S CB 0.893 64.115 63.200 0.037 0.000 0.972 74 S HN 0.771 nan 8.310 nan 0.000 0.465 75 D N 1.689 122.249 120.400 0.267 0.000 2.175 75 D HA 0.491 5.129 4.640 -0.002 0.000 0.248 75 D C -0.802 175.582 176.300 0.139 0.000 1.047 75 D CA -0.339 53.790 54.000 0.216 0.000 0.883 75 D CB 0.968 41.935 40.800 0.278 0.000 1.180 75 D HN 0.295 nan 8.370 nan 0.000 0.438 76 S N 2.171 117.927 115.700 0.093 0.000 2.496 76 S HA 0.511 4.980 4.470 -0.002 0.000 0.221 76 S C 0.076 174.705 174.600 0.049 0.000 1.260 76 S CA -0.182 58.056 58.200 0.065 0.000 1.181 76 S CB 1.075 64.303 63.200 0.047 0.000 1.136 76 S HN 0.862 nan 8.310 nan 0.000 0.467 77 A N 1.575 124.427 122.820 0.053 0.000 2.681 77 A HA -0.318 4.000 4.320 -0.002 0.000 0.311 77 A C 1.224 178.823 177.584 0.025 0.000 1.522 77 A CA 2.063 54.123 52.037 0.038 0.000 0.910 77 A CB -2.269 16.745 19.000 0.024 0.000 0.965 77 A HN 1.239 nan 8.150 nan 0.000 0.468 78 N N -2.337 116.377 118.700 0.023 0.000 2.075 78 N HA 0.527 5.266 4.740 -0.002 0.000 0.226 78 N C 0.946 176.444 175.510 -0.020 0.000 1.343 78 N CA 1.213 54.265 53.050 0.003 0.000 0.881 78 N CB -0.391 38.099 38.487 0.005 0.000 1.100 78 N HN 1.679 nan 8.380 nan 0.000 0.495 79 T N -0.141 114.391 114.554 -0.037 0.000 2.829 79 T HA 0.396 4.745 4.350 -0.002 0.000 0.293 79 T C 1.425 176.062 174.700 -0.105 0.000 0.970 79 T CA 0.478 62.504 62.100 -0.123 0.000 1.168 79 T CB -0.126 68.584 68.868 -0.263 0.000 0.911 79 T HN 0.300 nan 8.240 nan 0.000 0.535 80 S N 1.967 117.605 115.700 -0.103 0.000 2.365 80 S HA -0.054 4.415 4.470 -0.002 0.000 0.225 80 S C 1.055 175.614 174.600 -0.069 0.000 1.039 80 S CA 1.512 59.670 58.200 -0.070 0.000 1.033 80 S CB -0.746 62.416 63.200 -0.063 0.000 0.887 80 S HN 0.816 nan 8.310 nan 0.000 0.447 81 L N -0.412 120.741 121.223 -0.117 0.000 2.436 81 L HA 0.679 5.017 4.340 -0.002 0.000 0.265 81 L C 0.981 177.854 176.870 0.005 0.000 1.168 81 L CA 0.299 55.096 54.840 -0.071 0.000 0.815 81 L CB -0.785 41.218 42.059 -0.094 0.000 1.109 81 L HN 0.234 nan 8.230 nan 0.000 0.462 82 G N 0.805 109.650 108.800 0.074 0.000 2.366 82 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.299 82 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.299 82 G C 0.437 175.411 174.900 0.124 0.000 1.020 82 G CA 0.970 46.156 45.100 0.144 0.000 1.026 82 G HN 0.973 nan 8.290 nan 0.000 0.512 83 K N -0.528 119.904 120.400 0.053 0.000 2.797 83 K HA 0.253 4.572 4.320 -0.002 0.000 0.234 83 K C 2.297 178.905 176.600 0.013 0.000 1.805 83 K CA 0.639 56.949 56.287 0.039 0.000 1.052 83 K CB -0.377 32.141 32.500 0.029 0.000 2.129 83 K HN 0.183 nan 8.250 nan 0.000 0.412 84 K N -0.659 119.742 120.400 0.001 0.000 2.189 84 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 84 K C 1.082 177.678 176.600 -0.008 0.000 1.046 84 K CA 2.131 58.416 56.287 -0.005 0.000 0.928 84 K CB -0.135 32.360 32.500 -0.009 0.000 0.720 84 K HN 0.357 nan 8.250 nan 0.000 0.458 85 G N 0.145 108.939 108.800 -0.010 0.000 4.378 85 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.191 85 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.191 85 G C -0.958 173.928 174.900 -0.024 0.000 0.748 85 G CA -0.250 44.840 45.100 -0.016 0.000 0.826 85 G HN 0.280 nan 8.290 nan 0.000 0.464 86 E N 3.212 123.399 120.200 -0.022 0.000 2.292 86 E HA 0.361 4.709 4.350 -0.002 0.000 0.265 86 E C 0.855 177.427 176.600 -0.046 0.000 1.093 86 E CA 0.069 56.449 56.400 -0.033 0.000 0.922 86 E CB 0.208 29.895 29.700 -0.022 0.000 1.001 86 E HN 0.314 nan 8.360 nan 0.000 0.444 87 T N 2.819 117.327 114.554 -0.078 0.000 2.939 87 T HA -0.125 4.223 4.350 -0.002 0.000 0.312 87 T C 1.375 175.986 174.700 -0.147 0.000 1.064 87 T CA -0.612 61.419 62.100 -0.116 0.000 1.136 87 T CB 0.731 69.507 68.868 -0.154 0.000 1.035 87 T HN 0.558 nan 8.240 nan 0.000 0.538 88 L N 1.666 122.781 121.223 -0.180 0.000 2.191 88 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 88 L C 2.553 179.254 176.870 -0.282 0.000 1.103 88 L CA 2.272 56.962 54.840 -0.251 0.000 0.769 88 L CB -1.736 40.081 42.059 -0.403 0.000 0.908 88 L HN 0.987 nan 8.230 nan 0.000 0.438 89 A N 0.045 122.638 122.820 -0.379 0.000 1.851 89 A HA -0.275 4.043 4.320 -0.002 0.000 0.216 89 A C 1.835 179.074 177.584 -0.574 0.000 1.195 89 A CA 2.034 53.654 52.037 -0.695 0.000 0.622 89 A CB -0.854 17.494 19.000 -1.087 0.000 0.831 89 A HN 0.454 nan 8.150 nan 0.000 0.444 90 D N -1.235 118.931 120.400 -0.390 0.000 2.351 90 D HA -0.028 4.611 4.640 -0.002 0.000 0.216 90 D C 1.819 178.048 176.300 -0.120 0.000 0.968 90 D CA 1.323 55.189 54.000 -0.224 0.000 0.899 90 D CB -0.113 40.594 40.800 -0.155 0.000 0.907 90 D HN 0.440 nan 8.370 nan 0.000 0.514 91 T N 0.108 114.608 114.554 -0.090 0.000 2.809 91 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 91 T C 1.863 176.564 174.700 0.002 0.000 1.039 91 T CA 0.204 62.308 62.100 0.006 0.000 1.141 91 T CB 0.153 69.089 68.868 0.113 0.000 0.869 91 T HN 0.074 nan 8.240 nan 0.000 0.437 92 I N 1.827 122.381 120.570 -0.026 0.000 2.264 92 I HA -0.108 4.061 4.170 -0.002 0.000 0.248 92 I C 2.535 178.629 176.117 -0.037 0.000 1.111 92 I CA 1.204 62.492 61.300 -0.020 0.000 1.382 92 I CB -1.466 36.522 38.000 -0.021 0.000 1.060 92 I HN 0.169 nan 8.210 nan 0.000 0.418 93 S N 0.704 116.376 115.700 -0.047 0.000 2.419 93 S HA -0.115 4.354 4.470 -0.002 0.000 0.235 93 S C 1.999 176.573 174.600 -0.042 0.000 1.019 93 S CA 1.566 59.759 58.200 -0.012 0.000 0.982 93 S CB -0.257 62.930 63.200 -0.021 0.000 0.789 93 S HN 0.537 nan 8.310 nan 0.000 0.490 94 V N -1.548 118.326 119.914 -0.067 0.000 3.263 94 V HA 0.168 4.287 4.120 -0.002 0.000 0.248 94 V C 1.748 177.639 176.094 -0.339 0.000 1.145 94 V CA 0.229 62.479 62.300 -0.082 0.000 1.107 94 V CB -0.523 31.317 31.823 0.027 0.000 0.797 94 V HN 0.266 nan 8.190 nan 0.000 0.467 95 I N 1.589 121.946 120.570 -0.355 0.000 2.202 95 I HA -0.123 4.046 4.170 -0.002 0.000 0.242 95 I C 2.622 178.395 176.117 -0.574 0.000 1.091 95 I CA 1.736 62.656 61.300 -0.633 0.000 1.368 95 I CB -1.704 36.173 38.000 -0.204 0.000 1.058 95 I HN 0.320 nan 8.210 nan 0.000 0.410 96 S N 0.599 116.139 115.700 -0.267 0.000 2.520 96 S HA -0.135 4.334 4.470 -0.002 0.000 0.249 96 S C 1.799 176.317 174.600 -0.137 0.000 0.983 96 S CA 1.378 59.487 58.200 -0.152 0.000 0.958 96 S CB -0.405 62.758 63.200 -0.061 0.000 0.750 96 S HN 0.536 nan 8.310 nan 0.000 0.527 97 T N 0.228 114.658 114.554 -0.208 0.000 3.037 97 T HA 0.092 4.441 4.350 -0.002 0.000 0.252 97 T C 1.127 175.851 174.700 0.040 0.000 1.073 97 T CA 0.343 62.408 62.100 -0.059 0.000 1.091 97 T CB -0.067 68.799 68.868 -0.003 0.000 0.935 97 T HN 0.776 nan 8.240 nan 0.000 0.488 98 Y N 0.493 120.810 120.300 0.029 0.000 2.445 98 Y HA 0.620 5.168 4.550 -0.003 0.000 0.247 98 Y C 0.587 176.504 175.900 0.029 0.000 1.129 98 Y CA -1.290 56.826 58.100 0.027 0.000 1.251 98 Y CB -0.537 37.939 38.460 0.026 0.000 1.176 98 Y HN 0.027 nan 8.280 nan 0.000 0.522 99 V N -2.020 117.944 119.914 0.084 0.000 3.267 99 V HA 0.513 4.631 4.120 -0.002 0.000 0.317 99 V C 0.001 176.118 176.094 0.039 0.000 1.131 99 V CA -0.564 61.783 62.300 0.078 0.000 1.031 99 V CB 1.979 33.823 31.823 0.035 0.000 1.159 99 V HN 0.048 nan 8.190 nan 0.000 0.454 100 D N 0.206 120.627 120.400 0.035 0.000 2.479 100 D HA 0.497 5.136 4.640 -0.002 0.000 0.221 100 D C 0.440 176.743 176.300 0.005 0.000 1.104 100 D CA 1.162 55.177 54.000 0.025 0.000 0.849 100 D CB 1.449 42.275 40.800 0.045 0.000 1.072 100 D HN 0.948 nan 8.370 nan 0.000 0.502 101 A N 0.835 123.654 122.820 -0.001 0.000 2.491 101 A HA 0.545 4.864 4.320 -0.002 0.000 0.293 101 A C -1.010 176.550 177.584 -0.040 0.000 1.047 101 A CA -0.554 51.474 52.037 -0.016 0.000 0.735 101 A CB 1.081 20.075 19.000 -0.010 0.000 1.281 101 A HN -0.007 nan 8.150 nan 0.000 0.398 102 I N 2.155 122.694 120.570 -0.052 0.000 2.396 102 I HA 0.422 4.591 4.170 -0.002 0.000 0.292 102 I C -0.392 175.626 176.117 -0.166 0.000 0.999 102 I CA -0.648 60.596 61.300 -0.093 0.000 1.310 102 I CB 1.700 39.660 38.000 -0.067 0.000 1.404 102 I HN 0.356 nan 8.210 nan 0.000 0.496 103 V N 7.388 127.141 119.914 -0.270 0.000 2.513 103 V HA 0.513 4.631 4.120 -0.002 0.000 0.299 103 V C -0.188 175.599 176.094 -0.511 0.000 1.035 103 V CA -0.589 61.430 62.300 -0.467 0.000 0.889 103 V CB 1.812 33.225 31.823 -0.685 0.000 0.988 103 V HN 0.674 nan 8.190 nan 0.000 0.440 104 M N 5.190 124.475 119.600 -0.526 0.000 2.238 104 M HA 0.511 4.990 4.480 -0.002 0.000 0.278 104 M C -1.092 174.937 176.300 -0.451 0.000 1.040 104 M CA -0.467 54.568 55.300 -0.442 0.000 0.969 104 M CB 1.911 34.401 32.600 -0.184 0.000 1.694 104 M HN 0.725 nan 8.290 nan 0.000 0.472 105 R N 2.216 122.379 120.500 -0.562 0.000 2.711 105 R HA 0.672 5.011 4.340 -0.002 0.000 0.284 105 R C -1.788 174.556 176.300 0.074 0.000 0.968 105 R CA -0.364 55.578 56.100 -0.264 0.000 0.924 105 R CB 1.744 31.864 30.300 -0.299 0.000 1.162 105 R HN 0.862 nan 8.270 nan 0.000 0.465 106 H N 2.342 121.406 119.070 -0.010 0.000 3.017 106 H HA 0.337 4.894 4.556 0.001 0.000 0.346 106 H C -2.316 173.017 175.328 0.009 0.000 1.286 106 H CA -1.497 54.566 56.048 0.025 0.000 1.120 106 H CB 2.782 32.482 29.762 -0.104 0.000 1.860 106 H HN 0.362 nan 8.280 nan 0.000 0.542 107 P HA 0.009 nan 4.420 nan 0.000 0.221 107 P C -0.505 176.763 177.300 -0.053 0.000 1.155 107 P CA 0.807 63.823 63.100 -0.140 0.000 0.812 107 P CB 0.475 32.068 31.700 -0.179 0.000 0.801 108 Q N -0.112 119.692 119.800 0.008 0.000 2.227 108 Q HA 0.289 4.628 4.340 -0.002 0.000 0.245 108 Q C -0.213 175.861 176.000 0.124 0.000 0.926 108 Q CA -0.278 55.583 55.803 0.096 0.000 0.895 108 Q CB 0.563 29.374 28.738 0.122 0.000 1.230 108 Q HN 0.025 nan 8.270 nan 0.000 0.450 109 E N -0.103 120.134 120.200 0.061 0.000 2.343 109 E HA 0.431 4.780 4.350 -0.002 0.000 0.269 109 E C 0.378 176.986 176.600 0.013 0.000 1.047 109 E CA 0.655 57.079 56.400 0.040 0.000 0.874 109 E CB 0.773 30.492 29.700 0.032 0.000 1.033 109 E HN 0.746 nan 8.360 nan 0.000 0.409 110 G N 1.699 110.497 108.800 -0.003 0.000 2.160 110 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.251 110 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.251 110 G C 0.897 175.753 174.900 -0.073 0.000 1.008 110 G CA 0.515 45.598 45.100 -0.030 0.000 0.724 110 G HN 0.618 nan 8.290 nan 0.000 0.514 111 A N -0.160 122.598 122.820 -0.103 0.000 1.872 111 A HA 0.477 4.796 4.320 -0.002 0.000 0.214 111 A C 2.802 180.248 177.584 -0.229 0.000 1.187 111 A CA 2.328 54.212 52.037 -0.255 0.000 0.614 111 A CB -0.771 17.980 19.000 -0.414 0.000 0.826 111 A HN 1.739 nan 8.150 nan 0.000 0.442 112 A N -0.171 122.559 122.820 -0.151 0.000 1.898 112 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 112 A C 2.162 179.672 177.584 -0.123 0.000 1.181 112 A CA 1.993 53.953 52.037 -0.128 0.000 0.620 112 A CB -0.430 18.519 19.000 -0.084 0.000 0.819 112 A HN 0.449 nan 8.150 nan 0.000 0.442 113 R N -0.241 120.204 120.500 -0.093 0.000 2.127 113 R HA -0.025 4.313 4.340 -0.002 0.000 0.238 113 R C 1.845 178.091 176.300 -0.090 0.000 1.134 113 R CA 1.590 57.639 56.100 -0.086 0.000 0.975 113 R CB -0.727 29.542 30.300 -0.052 0.000 0.865 113 R HN 0.520 nan 8.270 nan 0.000 0.447 114 L N -0.599 120.577 121.223 -0.079 0.000 2.109 114 L HA 0.061 4.400 4.340 -0.002 0.000 0.207 114 L C 2.134 179.026 176.870 0.037 0.000 1.086 114 L CA 1.327 56.158 54.840 -0.015 0.000 0.760 114 L CB -0.407 41.628 42.059 -0.040 0.000 0.910 114 L HN 0.327 nan 8.230 nan 0.000 0.437 115 A N -0.954 121.828 122.820 -0.063 0.000 1.908 115 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 115 A C 2.246 179.771 177.584 -0.100 0.000 1.181 115 A CA 2.423 54.428 52.037 -0.053 0.000 0.627 115 A CB -1.195 17.737 19.000 -0.113 0.000 0.818 115 A HN 0.438 nan 8.150 nan 0.000 0.445 116 T N -0.091 114.307 114.554 -0.260 0.000 2.760 116 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 116 T C 1.613 176.141 174.700 -0.288 0.000 1.047 116 T CA 1.787 63.581 62.100 -0.511 0.000 1.139 116 T CB -0.299 68.260 68.868 -0.516 0.000 0.855 116 T HN 0.658 nan 8.240 nan 0.000 0.471 117 E N -0.830 119.247 120.200 -0.204 0.000 2.358 117 E HA 0.021 4.370 4.350 -0.002 0.000 0.195 117 E C 0.847 177.086 176.600 -0.603 0.000 1.010 117 E CA 0.631 56.805 56.400 -0.376 0.000 0.856 117 E CB 0.087 29.508 29.700 -0.466 0.000 0.795 117 E HN 0.558 nan 8.360 nan 0.000 0.504 118 F N -0.877 119.015 119.950 -0.097 0.000 2.706 118 F HA 0.067 4.594 4.527 -0.001 0.000 0.313 118 F C 2.107 177.867 175.800 -0.066 0.000 1.096 118 F CA -0.033 57.923 58.000 -0.073 0.000 1.219 118 F CB 0.625 39.580 39.000 -0.075 0.000 1.051 118 F HN -0.085 nan 8.300 nan 0.000 0.568 119 S N -0.980 114.753 115.700 0.055 0.000 2.496 119 S HA 0.367 4.836 4.470 -0.002 0.000 0.224 119 S C 1.829 176.450 174.600 0.035 0.000 0.996 119 S CA 0.515 58.735 58.200 0.033 0.000 0.927 119 S CB -0.398 62.809 63.200 0.011 0.000 0.774 119 S HN 0.533 nan 8.310 nan 0.000 0.524 120 G N 3.103 111.917 108.800 0.023 0.000 2.595 120 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.297 120 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.297 120 G C 0.627 175.545 174.900 0.030 0.000 1.181 120 G CA 0.368 45.476 45.100 0.014 0.000 0.963 120 G HN 0.430 nan 8.290 nan 0.000 0.541 121 N N 0.740 119.442 118.700 0.003 0.000 2.416 121 N HA 0.115 4.854 4.740 -0.002 0.000 0.177 121 N C 1.090 176.574 175.510 -0.042 0.000 1.036 121 N CA 0.934 53.964 53.050 -0.034 0.000 0.901 121 N CB 0.034 38.495 38.487 -0.045 0.000 0.976 121 N HN 0.463 nan 8.380 nan 0.000 0.444 122 V N 4.971 124.890 119.914 0.009 0.000 2.485 122 V HA 0.060 4.179 4.120 -0.002 0.000 0.287 122 V C -1.819 174.329 176.094 0.090 0.000 1.022 122 V CA -1.022 61.286 62.300 0.014 0.000 1.067 122 V CB 0.551 32.381 31.823 0.011 0.000 0.967 122 V HN 0.109 nan 8.190 nan 0.000 0.479 123 P HA 0.173 nan 4.420 nan 0.000 0.271 123 P C -0.813 176.600 177.300 0.188 0.000 1.218 123 P CA -0.045 63.089 63.100 0.056 0.000 0.780 123 P CB 1.276 32.917 31.700 -0.100 0.000 0.901 124 V N 3.914 124.037 119.914 0.348 0.000 2.444 124 V HA 0.232 4.351 4.120 -0.002 0.000 0.294 124 V C 0.157 176.288 176.094 0.062 0.000 1.022 124 V CA -0.629 61.728 62.300 0.094 0.000 0.850 124 V CB 1.390 33.184 31.823 -0.049 0.000 0.992 124 V HN 0.345 nan 8.190 nan 0.000 0.426 125 L N 4.258 125.470 121.223 -0.019 0.000 2.295 125 L HA 0.495 4.834 4.340 -0.002 0.000 0.285 125 L C 0.214 177.042 176.870 -0.069 0.000 1.035 125 L CA -0.132 54.704 54.840 -0.007 0.000 0.806 125 L CB 1.240 43.287 42.059 -0.020 0.000 1.214 125 L HN 0.623 nan 8.230 nan 0.000 0.426 126 N N 2.070 120.776 118.700 0.010 0.000 2.437 126 N HA 0.346 5.085 4.740 -0.002 0.000 0.243 126 N C 0.352 175.899 175.510 0.061 0.000 1.041 126 N CA -0.150 52.897 53.050 -0.006 0.000 0.940 126 N CB 1.408 39.914 38.487 0.032 0.000 1.133 126 N HN 0.682 nan 8.380 nan 0.000 0.506 127 A N 2.785 125.566 122.820 -0.066 0.000 2.291 127 A HA 0.474 4.793 4.320 -0.002 0.000 0.220 127 A C 0.811 178.298 177.584 -0.162 0.000 1.262 127 A CA 0.235 52.292 52.037 0.032 0.000 0.867 127 A CB -1.089 17.794 19.000 -0.195 0.000 0.888 127 A HN 1.014 nan 8.150 nan 0.000 0.487 128 G N 0.325 109.060 108.800 -0.108 0.000 3.438 128 G HA2 0.093 4.052 3.960 -0.002 0.000 0.684 128 G HA3 0.093 4.052 3.960 -0.002 0.000 0.684 128 G C -0.638 174.234 174.900 -0.047 0.000 1.192 128 G CA -0.201 44.818 45.100 -0.135 0.000 1.013 128 G HN 0.292 nan 8.290 nan 0.000 0.530 129 D N 1.151 121.556 120.400 0.009 0.000 2.166 129 D HA 0.551 5.190 4.640 -0.002 0.000 0.295 129 D C 1.886 178.213 176.300 0.044 0.000 1.145 129 D CA 1.006 55.026 54.000 0.034 0.000 0.901 129 D CB -0.461 40.359 40.800 0.034 0.000 0.957 129 D HN 0.858 nan 8.370 nan 0.000 0.301 130 G N -0.653 108.178 108.800 0.052 0.000 2.968 130 G HA2 0.134 4.093 3.960 -0.002 0.000 0.206 130 G HA3 0.134 4.093 3.960 -0.002 0.000 0.206 130 G C 1.002 175.939 174.900 0.061 0.000 2.051 130 G CA 0.003 45.132 45.100 0.047 0.000 0.773 130 G HN 0.283 nan 8.290 nan 0.000 0.741 131 S N 0.746 116.487 115.700 0.068 0.000 2.603 131 S HA 0.019 4.488 4.470 -0.002 0.000 0.229 131 S C 1.430 176.091 174.600 0.102 0.000 0.972 131 S CA 0.507 58.763 58.200 0.092 0.000 0.935 131 S CB -0.193 63.070 63.200 0.106 0.000 0.769 131 S HN 0.460 nan 8.310 nan 0.000 0.536 132 N N 0.857 119.610 118.700 0.088 0.000 2.107 132 N HA 0.119 4.857 4.740 -0.002 0.000 0.230 132 N C -0.097 175.478 175.510 0.107 0.000 1.139 132 N CA 0.320 53.425 53.050 0.091 0.000 1.110 132 N CB 0.203 38.728 38.487 0.064 0.000 1.474 132 N HN -0.033 nan 8.380 nan 0.000 0.525 133 Q N -0.051 119.810 119.800 0.102 0.000 2.222 133 Q HA 0.181 4.520 4.340 -0.002 0.000 0.252 133 Q C -0.906 175.209 176.000 0.192 0.000 0.926 133 Q CA -0.088 55.794 55.803 0.132 0.000 0.899 133 Q CB 1.340 30.141 28.738 0.106 0.000 1.250 133 Q HN 0.679 nan 8.270 nan 0.000 0.441 134 H N 2.321 121.449 119.070 0.096 0.000 2.600 134 H HA 0.169 4.725 4.556 -0.001 0.000 0.224 134 H C -1.773 173.626 175.328 0.118 0.000 1.413 134 H CA -1.751 54.366 56.048 0.115 0.000 1.401 134 H CB 1.069 30.904 29.762 0.121 0.000 1.772 134 H HN 0.356 nan 8.280 nan 0.000 0.528 135 P HA -0.143 nan 4.420 nan 0.000 0.222 135 P C 1.391 178.753 177.300 0.103 0.000 1.147 135 P CA 1.206 64.388 63.100 0.137 0.000 0.790 135 P CB 0.222 32.002 31.700 0.134 0.000 0.780 136 T N -2.003 112.643 114.554 0.152 0.000 2.867 136 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 136 T C 2.079 176.734 174.700 -0.076 0.000 1.057 136 T CA 1.246 63.388 62.100 0.070 0.000 1.136 136 T CB -0.780 68.175 68.868 0.145 0.000 0.874 136 T HN 0.090 nan 8.240 nan 0.000 0.466 137 Q N 1.757 121.386 119.800 -0.285 0.000 1.993 137 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 137 Q C 2.377 178.335 176.000 -0.070 0.000 0.984 137 Q CA 2.352 57.979 55.803 -0.292 0.000 0.837 137 Q CB -1.211 27.173 28.738 -0.589 0.000 0.902 137 Q HN 0.537 nan 8.270 nan 0.000 0.423 138 T N 1.085 115.616 114.554 -0.038 0.000 2.737 138 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 138 T C 1.626 176.363 174.700 0.061 0.000 1.040 138 T CA 1.494 63.609 62.100 0.026 0.000 1.142 138 T CB -0.300 68.593 68.868 0.043 0.000 0.861 138 T HN 0.240 nan 8.240 nan 0.000 0.456 139 L N 0.685 121.945 121.223 0.061 0.000 2.465 139 L HA 0.062 4.401 4.340 -0.002 0.000 0.224 139 L C 2.050 178.988 176.870 0.112 0.000 1.145 139 L CA 0.530 55.422 54.840 0.087 0.000 0.834 139 L CB -0.380 41.719 42.059 0.067 0.000 0.944 139 L HN 0.346 nan 8.230 nan 0.000 0.451 140 L N -5.010 116.274 121.223 0.101 0.000 2.554 140 L HA 0.232 4.571 4.340 -0.002 0.000 0.225 140 L C 1.463 178.465 176.870 0.220 0.000 1.104 140 L CA 0.806 55.751 54.840 0.176 0.000 0.866 140 L CB -0.271 41.852 42.059 0.107 0.000 1.047 140 L HN -0.097 nan 8.230 nan 0.000 0.468 141 D N 0.723 121.223 120.400 0.166 0.000 2.162 141 D HA 0.017 4.655 4.640 -0.002 0.000 0.205 141 D C 2.245 178.626 176.300 0.134 0.000 0.964 141 D CA 1.372 55.478 54.000 0.176 0.000 0.847 141 D CB 0.071 40.942 40.800 0.119 0.000 0.988 141 D HN 0.400 nan 8.370 nan 0.000 0.480 142 L N -0.072 121.216 121.223 0.109 0.000 2.072 142 L HA -0.083 4.255 4.340 -0.002 0.000 0.205 142 L C 2.342 179.273 176.870 0.102 0.000 1.079 142 L CA 0.571 55.450 54.840 0.065 0.000 0.752 142 L CB -0.398 41.699 42.059 0.063 0.000 0.906 142 L HN -0.060 nan 8.230 nan 0.000 0.436 143 F N 0.858 120.834 119.950 0.043 0.000 2.333 143 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 143 F C 2.203 178.049 175.800 0.076 0.000 1.083 143 F CA 1.653 59.688 58.000 0.057 0.000 1.395 143 F CB -0.277 38.778 39.000 0.092 0.000 1.056 143 F HN -0.054 nan 8.300 nan 0.000 0.529 144 T N 0.991 115.579 114.554 0.057 0.000 2.983 144 T HA 0.006 4.355 4.350 -0.002 0.000 0.250 144 T C 2.080 176.748 174.700 -0.053 0.000 1.037 144 T CA 1.124 63.227 62.100 0.005 0.000 1.142 144 T CB -0.356 68.639 68.868 0.212 0.000 0.876 144 T HN 0.483 nan 8.240 nan 0.000 0.455 145 I N 1.425 121.987 120.570 -0.013 0.000 2.756 145 I HA -0.149 4.020 4.170 -0.002 0.000 0.262 145 I C 2.236 178.271 176.117 -0.135 0.000 1.225 145 I CA 1.339 62.605 61.300 -0.057 0.000 1.472 145 I CB -0.469 37.516 38.000 -0.024 0.000 1.094 145 I HN 0.253 nan 8.210 nan 0.000 0.454 146 Q N 1.040 120.738 119.800 -0.170 0.000 2.297 146 Q HA -0.048 4.290 4.340 -0.002 0.000 0.203 146 Q C 1.972 177.823 176.000 -0.249 0.000 0.931 146 Q CA 0.753 56.438 55.803 -0.197 0.000 0.885 146 Q CB -0.356 28.279 28.738 -0.171 0.000 0.991 146 Q HN 0.457 nan 8.270 nan 0.000 0.498 147 E N 1.044 121.025 120.200 -0.365 0.000 2.204 147 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 147 E C 1.639 178.070 176.600 -0.282 0.000 0.990 147 E CA 2.058 58.229 56.400 -0.382 0.000 0.821 147 E CB -0.015 29.369 29.700 -0.527 0.000 0.750 147 E HN 0.670 nan 8.360 nan 0.000 0.477 148 T N -2.763 111.611 114.554 -0.301 0.000 3.033 148 T HA 0.045 4.394 4.350 -0.002 0.000 0.248 148 T C 1.538 176.076 174.700 -0.270 0.000 1.040 148 T CA 0.046 61.927 62.100 -0.365 0.000 1.133 148 T CB -0.019 68.520 68.868 -0.549 0.000 0.895 148 T HN -0.044 nan 8.240 nan 0.000 0.465 149 Q N 0.930 120.605 119.800 -0.209 0.000 2.425 149 Q HA 0.292 4.631 4.340 -0.002 0.000 0.204 149 Q C 1.865 177.781 176.000 -0.139 0.000 0.933 149 Q CA 0.783 56.491 55.803 -0.158 0.000 0.939 149 Q CB 0.063 28.724 28.738 -0.129 0.000 1.044 149 Q HN 0.803 nan 8.270 nan 0.000 0.513 150 G N 2.414 111.125 108.800 -0.148 0.000 2.189 150 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.267 150 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.267 150 G C 0.190 175.026 174.900 -0.107 0.000 0.975 150 G CA 0.739 45.767 45.100 -0.120 0.000 0.644 150 G HN 0.432 nan 8.290 nan 0.000 0.537 151 R N -1.844 118.582 120.500 -0.124 0.000 2.687 151 R HA 0.556 4.895 4.340 -0.002 0.000 0.265 151 R C -0.448 175.742 176.300 -0.183 0.000 1.048 151 R CA -1.067 54.956 56.100 -0.127 0.000 0.884 151 R CB 0.219 30.461 30.300 -0.096 0.000 1.258 151 R HN 0.182 nan 8.270 nan 0.000 0.469 152 L N 0.886 121.952 121.223 -0.261 0.000 2.818 152 L HA 0.266 4.605 4.340 -0.002 0.000 0.243 152 L C -0.744 175.930 176.870 -0.328 0.000 1.185 152 L CA -0.013 54.571 54.840 -0.428 0.000 0.988 152 L CB -0.158 41.344 42.059 -0.928 0.000 1.292 152 L HN 0.724 nan 8.230 nan 0.000 0.519 153 D N -3.377 116.927 120.400 -0.160 0.000 2.547 153 D HA 0.152 4.790 4.640 -0.002 0.000 0.231 153 D C -0.016 176.220 176.300 -0.107 0.000 1.099 153 D CA -0.851 53.104 54.000 -0.075 0.000 0.901 153 D CB 0.614 41.425 40.800 0.018 0.000 1.478 153 D HN -0.115 nan 8.370 nan 0.000 0.471 154 N N 0.265 118.891 118.700 -0.123 0.000 2.650 154 N HA -0.174 4.564 4.740 -0.002 0.000 0.272 154 N C -1.269 174.100 175.510 -0.235 0.000 1.058 154 N CA 0.504 53.449 53.050 -0.176 0.000 0.765 154 N CB -0.456 37.961 38.487 -0.117 0.000 0.902 154 N HN 0.453 nan 8.380 nan 0.000 0.551 155 L N 1.492 122.536 121.223 -0.299 0.000 2.333 155 L HA 0.436 4.775 4.340 -0.002 0.000 0.263 155 L C 0.011 176.638 176.870 -0.405 0.000 1.014 155 L CA -0.916 53.752 54.840 -0.286 0.000 0.820 155 L CB 1.902 43.860 42.059 -0.169 0.000 1.352 155 L HN 0.173 nan 8.230 nan 0.000 0.421 156 H N 1.535 120.593 119.070 -0.021 0.000 2.552 156 H HA 0.451 5.006 4.556 -0.002 0.000 0.311 156 H C -0.912 174.492 175.328 0.127 0.000 1.071 156 H CA -0.239 55.870 56.048 0.101 0.000 1.307 156 H CB 2.253 32.160 29.762 0.241 0.000 1.416 156 H HN 0.215 nan 8.280 nan 0.000 0.464 157 V N 3.144 123.190 119.914 0.220 0.000 2.488 157 V HA 0.602 4.721 4.120 -0.002 0.000 0.293 157 V C -0.407 175.918 176.094 0.384 0.000 1.027 157 V CA -0.603 61.848 62.300 0.252 0.000 0.862 157 V CB 0.966 32.880 31.823 0.152 0.000 1.008 157 V HN 0.917 nan 8.190 nan 0.000 0.428 158 A N 6.679 129.726 122.820 0.379 0.000 2.351 158 A HA 0.841 5.160 4.320 -0.002 0.000 0.257 158 A C -0.297 177.479 177.584 0.320 0.000 1.087 158 A CA -0.328 51.919 52.037 0.351 0.000 0.798 158 A CB 0.800 19.931 19.000 0.219 0.000 1.033 158 A HN 1.129 nan 8.150 nan 0.000 0.488 159 M N 2.206 122.000 119.600 0.324 0.000 2.122 159 M HA 0.376 4.855 4.480 -0.002 0.000 0.269 159 M C -1.385 175.112 176.300 0.329 0.000 0.954 159 M CA 0.087 55.600 55.300 0.356 0.000 0.998 159 M CB 1.834 34.690 32.600 0.426 0.000 1.755 159 M HN 0.344 nan 8.290 nan 0.000 0.459 160 V N 4.187 124.260 119.914 0.265 0.000 2.435 160 V HA 1.025 5.144 4.120 -0.002 0.000 0.290 160 V C 0.651 176.871 176.094 0.211 0.000 1.030 160 V CA 0.367 62.822 62.300 0.259 0.000 0.881 160 V CB 0.842 32.783 31.823 0.196 0.000 0.983 160 V HN 1.041 nan 8.190 nan 0.000 0.445 161 G N 4.386 113.322 108.800 0.226 0.000 2.250 161 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.196 161 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.196 161 G C -1.017 173.865 174.900 -0.029 0.000 1.308 161 G CA -0.170 44.966 45.100 0.060 0.000 1.207 161 G HN 0.744 nan 8.290 nan 0.000 0.505 162 D N 1.283 121.677 120.400 -0.010 0.000 2.422 162 D HA 0.527 5.166 4.640 -0.002 0.000 0.227 162 D C 1.520 177.839 176.300 0.031 0.000 1.190 162 D CA -0.247 53.758 54.000 0.009 0.000 0.905 162 D CB 0.225 41.048 40.800 0.039 0.000 1.034 162 D HN 0.372 nan 8.370 nan 0.000 0.507 163 L N 3.102 124.336 121.223 0.018 0.000 2.554 163 L HA 0.148 4.487 4.340 -0.002 0.000 0.225 163 L C 2.222 179.110 176.870 0.030 0.000 1.104 163 L CA 0.015 54.864 54.840 0.016 0.000 0.866 163 L CB 0.054 42.102 42.059 -0.018 0.000 1.047 163 L HN 0.333 nan 8.230 nan 0.000 0.468 164 K N 0.804 121.199 120.400 -0.008 0.000 2.005 164 K HA -0.071 4.247 4.320 -0.002 0.000 0.206 164 K C 1.665 178.212 176.600 -0.087 0.000 1.044 164 K CA 1.533 57.758 56.287 -0.104 0.000 0.942 164 K CB 0.005 32.369 32.500 -0.226 0.000 0.727 164 K HN 0.079 nan 8.250 nan 0.000 0.439 165 F N 0.627 120.576 119.950 -0.002 0.000 2.765 165 F HA 0.226 4.753 4.527 0.001 0.000 0.302 165 F C 1.105 176.797 175.800 -0.180 0.000 1.111 165 F CA 0.019 57.996 58.000 -0.039 0.000 1.359 165 F CB 0.398 39.386 39.000 -0.019 0.000 1.097 165 F HN 0.035 nan 8.300 nan 0.000 0.577 166 G N 0.461 109.195 108.800 -0.110 0.000 2.716 166 G HA2 0.067 4.025 3.960 -0.002 0.000 0.296 166 G HA3 0.067 4.025 3.960 -0.002 0.000 0.296 166 G C 1.098 175.675 174.900 -0.539 0.000 0.811 166 G CA -0.266 44.718 45.100 -0.193 0.000 1.758 166 G HN 0.058 nan 8.290 nan 0.000 0.512 167 R N 1.397 121.682 120.500 -0.358 0.000 2.152 167 R HA -0.059 4.279 4.340 -0.002 0.000 0.232 167 R C 2.531 178.785 176.300 -0.076 0.000 1.117 167 R CA 1.661 57.592 56.100 -0.282 0.000 0.981 167 R CB -0.407 29.873 30.300 -0.034 0.000 0.870 167 R HN 0.440 nan 8.270 nan 0.000 0.451 168 T N -0.485 114.070 114.554 0.002 0.000 2.915 168 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 168 T C 1.562 176.311 174.700 0.082 0.000 1.071 168 T CA 1.405 63.563 62.100 0.097 0.000 1.132 168 T CB -0.096 68.877 68.868 0.174 0.000 0.878 168 T HN 0.281 nan 8.240 nan 0.000 0.479 169 V N -1.566 118.385 119.914 0.061 0.000 3.354 169 V HA 0.136 4.255 4.120 -0.002 0.000 0.258 169 V C 1.865 177.995 176.094 0.060 0.000 1.159 169 V CA 0.687 63.018 62.300 0.050 0.000 1.125 169 V CB -0.883 31.025 31.823 0.142 0.000 0.774 169 V HN 0.534 nan 8.190 nan 0.000 0.464 170 H N 1.489 120.522 119.070 -0.062 0.000 2.276 170 H HA -0.066 4.489 4.556 -0.001 0.000 0.301 170 H C 2.498 177.777 175.328 -0.081 0.000 1.073 170 H CA 1.606 57.589 56.048 -0.109 0.000 1.311 170 H CB 0.033 29.761 29.762 -0.056 0.000 1.379 170 H HN 0.494 nan 8.280 nan 0.000 0.494 171 S N 0.734 116.512 115.700 0.131 0.000 2.481 171 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 171 S C 1.965 176.583 174.600 0.029 0.000 0.996 171 S CA 0.331 58.578 58.200 0.078 0.000 0.942 171 S CB -0.033 63.226 63.200 0.097 0.000 0.768 171 S HN 0.174 nan 8.310 nan 0.000 0.520 172 L N 1.547 122.752 121.223 -0.029 0.000 2.179 172 L HA 0.060 4.399 4.340 -0.002 0.000 0.208 172 L C 2.187 179.040 176.870 -0.028 0.000 1.096 172 L CA 1.564 56.359 54.840 -0.076 0.000 0.779 172 L CB -0.998 40.894 42.059 -0.278 0.000 0.922 172 L HN 0.110 nan 8.230 nan 0.000 0.443 173 T N -0.766 113.737 114.554 -0.086 0.000 2.737 173 T HA -0.171 4.178 4.350 -0.002 0.000 0.265 173 T C 1.792 176.467 174.700 -0.042 0.000 1.038 173 T CA 1.614 63.600 62.100 -0.189 0.000 1.144 173 T CB -0.056 68.577 68.868 -0.392 0.000 0.866 173 T HN 0.449 nan 8.240 nan 0.000 0.434 174 Q N 0.357 120.149 119.800 -0.013 0.000 2.170 174 Q HA -0.015 4.324 4.340 -0.002 0.000 0.203 174 Q C 2.533 178.593 176.000 0.099 0.000 0.976 174 Q CA 1.375 57.201 55.803 0.039 0.000 0.858 174 Q CB -0.187 28.575 28.738 0.040 0.000 0.907 174 Q HN 0.518 nan 8.270 nan 0.000 0.433 175 A N 0.459 123.354 122.820 0.124 0.000 1.930 175 A HA -0.036 4.282 4.320 -0.002 0.000 0.215 175 A C 1.917 179.696 177.584 0.325 0.000 1.176 175 A CA 0.616 52.766 52.037 0.189 0.000 0.632 175 A CB -0.311 18.792 19.000 0.171 0.000 0.819 175 A HN 0.261 nan 8.150 nan 0.000 0.445 176 L N -0.658 120.753 121.223 0.314 0.000 2.465 176 L HA -0.034 4.305 4.340 -0.002 0.000 0.224 176 L C 2.533 179.678 176.870 0.458 0.000 1.145 176 L CA 0.615 55.704 54.840 0.416 0.000 0.834 176 L CB -0.217 42.081 42.059 0.398 0.000 0.944 176 L HN 0.405 nan 8.230 nan 0.000 0.451 177 A N -0.431 122.601 122.820 0.353 0.000 2.238 177 A HA -0.023 4.296 4.320 -0.002 0.000 0.208 177 A C 1.984 179.651 177.584 0.138 0.000 1.177 177 A CA 0.474 52.673 52.037 0.269 0.000 0.804 177 A CB -0.153 18.964 19.000 0.195 0.000 0.823 177 A HN 0.278 nan 8.150 nan 0.000 0.482 178 K N -1.154 119.294 120.400 0.080 0.000 2.404 178 K HA 0.230 4.549 4.320 -0.002 0.000 0.194 178 K C -0.845 175.501 176.600 -0.423 0.000 1.023 178 K CA 0.078 56.254 56.287 -0.184 0.000 1.094 178 K CB 0.152 32.474 32.500 -0.298 0.000 0.841 178 K HN 0.461 nan 8.250 nan 0.000 0.523 179 F N 0.673 120.648 119.950 0.042 0.000 2.557 179 F HA 0.257 4.782 4.527 -0.002 0.000 0.336 179 F C 0.538 176.336 175.800 -0.003 0.000 1.058 179 F CA -1.197 56.813 58.000 0.016 0.000 0.988 179 F CB 0.995 40.001 39.000 0.010 0.000 1.275 179 F HN -0.179 nan 8.300 nan 0.000 0.488 180 D N 0.044 120.543 120.400 0.166 0.000 2.277 180 D HA 0.479 5.118 4.640 -0.002 0.000 0.250 180 D C 0.784 177.086 176.300 0.002 0.000 1.032 180 D CA 0.711 54.747 54.000 0.061 0.000 0.947 180 D CB 1.547 42.369 40.800 0.037 0.000 1.159 180 D HN 0.706 nan 8.370 nan 0.000 0.460 181 G N 1.844 110.625 108.800 -0.032 0.000 3.031 181 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.289 181 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.289 181 G C -0.141 174.664 174.900 -0.158 0.000 1.393 181 G CA 0.123 45.169 45.100 -0.089 0.000 1.010 181 G HN 0.675 nan 8.290 nan 0.000 0.579 182 N N 0.589 119.142 118.700 -0.246 0.000 2.524 182 N HA -0.107 4.632 4.740 -0.002 0.000 0.299 182 N C 0.276 175.416 175.510 -0.618 0.000 1.414 182 N CA 1.625 54.411 53.050 -0.440 0.000 0.670 182 N CB -0.117 38.104 38.487 -0.444 0.000 1.018 182 N HN 1.007 nan 8.380 nan 0.000 0.488 183 R N 1.410 121.553 120.500 -0.594 0.000 2.459 183 R HA 0.608 4.947 4.340 -0.002 0.000 0.281 183 R C -0.799 175.065 176.300 -0.725 0.000 1.050 183 R CA -0.009 55.769 56.100 -0.537 0.000 1.055 183 R CB 0.507 30.610 30.300 -0.328 0.000 1.045 183 R HN 0.309 nan 8.270 nan 0.000 0.495 184 F N 3.089 122.771 119.950 -0.446 0.000 2.556 184 F HA 0.396 4.923 4.527 -0.002 0.000 0.314 184 F C -1.130 174.156 175.800 -0.856 0.000 1.106 184 F CA -0.566 57.108 58.000 -0.544 0.000 0.911 184 F CB 1.629 40.362 39.000 -0.445 0.000 1.190 184 F HN 0.386 nan 8.300 nan 0.000 0.448 185 Y N 2.901 123.088 120.300 -0.190 0.000 2.326 185 Y HA 0.540 5.089 4.550 -0.002 0.000 0.331 185 Y C -1.109 174.665 175.900 -0.211 0.000 0.962 185 Y CA -1.166 56.864 58.100 -0.117 0.000 1.167 185 Y CB 1.047 39.612 38.460 0.175 0.000 1.148 185 Y HN 0.302 nan 8.280 nan 0.000 0.463 186 F N 4.286 124.427 119.950 0.317 0.000 2.361 186 F HA 0.493 5.019 4.527 -0.002 0.000 0.364 186 F C -0.555 175.389 175.800 0.239 0.000 1.117 186 F CA -1.215 56.911 58.000 0.210 0.000 1.071 186 F CB 0.461 39.499 39.000 0.064 0.000 1.188 186 F HN 0.225 nan 8.300 nan 0.000 0.464 187 I N 3.695 124.519 120.570 0.423 0.000 2.304 187 I HA 0.649 4.818 4.170 -0.002 0.000 0.291 187 I C 0.078 176.513 176.117 0.531 0.000 1.018 187 I CA -0.367 61.181 61.300 0.413 0.000 1.260 187 I CB 0.768 38.940 38.000 0.287 0.000 1.390 187 I HN 0.677 nan 8.210 nan 0.000 0.475 188 A N 6.958 130.083 122.820 0.508 0.000 2.574 188 A HA 0.871 5.190 4.320 -0.002 0.000 0.297 188 A C -2.914 174.751 177.584 0.136 0.000 1.062 188 A CA -1.568 50.621 52.037 0.254 0.000 0.686 188 A CB 1.125 20.188 19.000 0.104 0.000 1.285 188 A HN 0.419 nan 8.150 nan 0.000 0.403 189 P HA 0.061 nan 4.420 nan 0.000 0.266 189 P C 0.379 177.683 177.300 0.006 0.000 1.195 189 P CA 0.265 63.288 63.100 -0.129 0.000 0.768 189 P CB 0.618 32.147 31.700 -0.286 0.000 0.838 190 D N 2.693 123.129 120.400 0.061 0.000 2.191 190 D HA -0.270 4.369 4.640 -0.002 0.000 0.195 190 D C 1.218 177.534 176.300 0.026 0.000 1.003 190 D CA 2.276 56.310 54.000 0.056 0.000 0.867 190 D CB -0.690 40.146 40.800 0.061 0.000 0.926 190 D HN 0.384 nan 8.370 nan 0.000 0.450 191 A N -0.157 122.673 122.820 0.016 0.000 2.147 191 A HA 0.261 4.580 4.320 -0.002 0.000 0.211 191 A C 2.119 179.707 177.584 0.006 0.000 1.160 191 A CA -0.105 51.941 52.037 0.015 0.000 0.781 191 A CB -0.074 18.943 19.000 0.029 0.000 0.842 191 A HN 0.253 nan 8.150 nan 0.000 0.475 192 L N 0.478 121.695 121.223 -0.009 0.000 3.034 192 L HA 0.386 4.725 4.340 -0.002 0.000 0.245 192 L C 0.754 177.597 176.870 -0.044 0.000 1.295 192 L CA -0.485 54.350 54.840 -0.008 0.000 1.068 192 L CB 0.106 42.167 42.059 0.003 0.000 1.426 192 L HN 0.320 nan 8.230 nan 0.000 0.531 193 A N 0.327 123.113 122.820 -0.057 0.000 2.313 193 A HA 0.382 4.701 4.320 -0.002 0.000 0.261 193 A C 0.264 177.741 177.584 -0.179 0.000 1.090 193 A CA -0.549 51.439 52.037 -0.082 0.000 0.807 193 A CB 0.305 19.273 19.000 -0.054 0.000 1.055 193 A HN 0.293 nan 8.150 nan 0.000 0.492 194 M N 2.669 122.101 119.600 -0.280 0.000 2.323 194 M HA 0.078 4.557 4.480 -0.002 0.000 0.386 194 M C -1.893 174.102 176.300 -0.509 0.000 1.525 194 M CA -1.388 53.618 55.300 -0.490 0.000 0.914 194 M CB -0.322 31.723 32.600 -0.926 0.000 2.042 194 M HN 0.445 nan 8.290 nan 0.000 0.483 195 P HA 0.125 nan 4.420 nan 0.000 0.268 195 P C -0.743 176.200 177.300 -0.595 0.000 1.205 195 P CA 0.128 62.906 63.100 -0.537 0.000 0.771 195 P CB 0.276 31.593 31.700 -0.638 0.000 0.858 196 Q N 2.035 121.616 119.800 -0.365 0.000 2.259 196 Q HA 0.005 4.344 4.340 -0.002 0.000 0.228 196 Q C 0.858 176.749 176.000 -0.181 0.000 0.909 196 Q CA 0.399 56.031 55.803 -0.286 0.000 0.948 196 Q CB -1.511 27.136 28.738 -0.151 0.000 1.041 196 Q HN 0.752 nan 8.270 nan 0.000 0.445 197 Y N -4.315 115.849 120.300 -0.226 0.000 2.507 197 Y HA 0.381 4.929 4.550 -0.003 0.000 0.263 197 Y C 1.646 177.423 175.900 -0.204 0.000 1.093 197 Y CA -0.164 57.829 58.100 -0.178 0.000 1.285 197 Y CB 0.151 38.515 38.460 -0.160 0.000 1.115 197 Y HN 0.211 nan 8.280 nan 0.000 0.533 198 I N 0.720 120.948 120.570 -0.570 0.000 2.286 198 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 198 I C 2.097 177.975 176.117 -0.398 0.000 1.104 198 I CA 1.148 62.153 61.300 -0.491 0.000 1.397 198 I CB -0.218 37.328 38.000 -0.756 0.000 1.072 198 I HN 0.222 nan 8.210 nan 0.000 0.417 199 L N 0.795 121.720 121.223 -0.498 0.000 2.191 199 L HA -0.205 4.133 4.340 -0.002 0.000 0.212 199 L C 2.688 179.480 176.870 -0.130 0.000 1.103 199 L CA 1.606 56.155 54.840 -0.485 0.000 0.769 199 L CB -1.452 40.244 42.059 -0.605 0.000 0.908 199 L HN 0.398 nan 8.230 nan 0.000 0.438 200 D N 0.100 120.449 120.400 -0.085 0.000 2.084 200 D HA -0.247 4.392 4.640 -0.002 0.000 0.196 200 D C 2.178 178.499 176.300 0.034 0.000 0.985 200 D CA 1.520 55.529 54.000 0.015 0.000 0.826 200 D CB -0.361 40.450 40.800 0.019 0.000 0.978 200 D HN 0.231 nan 8.370 nan 0.000 0.456 201 M N -0.139 119.465 119.600 0.007 0.000 2.106 201 M HA -0.098 4.381 4.480 -0.002 0.000 0.259 201 M C 2.408 178.739 176.300 0.052 0.000 1.068 201 M CA 1.369 56.683 55.300 0.024 0.000 1.100 201 M CB -0.427 32.178 32.600 0.009 0.000 1.351 201 M HN 0.348 nan 8.290 nan 0.000 0.404 202 L N 0.161 121.409 121.223 0.041 0.000 2.131 202 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 202 L C 1.721 178.734 176.870 0.237 0.000 1.092 202 L CA 1.174 56.102 54.840 0.146 0.000 0.759 202 L CB -0.735 41.391 42.059 0.110 0.000 0.903 202 L HN 0.298 nan 8.230 nan 0.000 0.435 203 D N -0.830 119.706 120.400 0.226 0.000 2.213 203 D HA -0.122 4.517 4.640 -0.002 0.000 0.205 203 D C 2.098 178.472 176.300 0.124 0.000 0.961 203 D CA 0.606 54.733 54.000 0.211 0.000 0.853 203 D CB 0.067 40.989 40.800 0.204 0.000 0.967 203 D HN 0.126 nan 8.370 nan 0.000 0.496 204 E N 0.881 121.138 120.200 0.096 0.000 2.106 204 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 204 E C 1.295 177.931 176.600 0.061 0.000 0.984 204 E CA 0.880 57.319 56.400 0.065 0.000 0.806 204 E CB 0.026 29.756 29.700 0.050 0.000 0.750 204 E HN 0.191 nan 8.360 nan 0.000 0.458 205 K N -0.761 119.683 120.400 0.073 0.000 2.505 205 K HA 0.157 4.476 4.320 -0.002 0.000 0.192 205 K C 0.635 177.279 176.600 0.074 0.000 1.025 205 K CA 0.502 56.829 56.287 0.066 0.000 1.086 205 K CB 0.346 32.888 32.500 0.070 0.000 0.840 205 K HN 0.219 nan 8.250 nan 0.000 0.514 206 G N 2.236 111.089 108.800 0.088 0.000 2.198 206 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.260 206 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.260 206 G C 0.045 174.999 174.900 0.091 0.000 1.025 206 G CA -0.145 45.001 45.100 0.077 0.000 0.769 206 G HN 0.277 nan 8.290 nan 0.000 0.507 207 I N 1.002 121.668 120.570 0.160 0.000 2.474 207 I HA 0.485 4.654 4.170 -0.002 0.000 0.287 207 I C 1.089 177.347 176.117 0.236 0.000 1.048 207 I CA -0.084 61.333 61.300 0.195 0.000 1.383 207 I CB 1.390 39.572 38.000 0.303 0.000 1.412 207 I HN 0.319 nan 8.210 nan 0.000 0.531 208 A N 8.470 131.351 122.820 0.101 0.000 2.366 208 A HA 0.523 4.842 4.320 -0.002 0.000 0.272 208 A C -0.702 176.953 177.584 0.119 0.000 1.135 208 A CA -0.274 51.774 52.037 0.019 0.000 0.804 208 A CB 0.246 19.200 19.000 -0.078 0.000 1.064 208 A HN 0.851 nan 8.150 nan 0.000 0.499 209 W N 1.227 122.501 121.300 -0.044 0.000 3.213 209 W HA 0.702 5.362 4.660 -0.001 0.000 0.318 209 W C -0.950 175.509 176.519 -0.099 0.000 1.248 209 W CA -0.478 56.803 57.345 -0.106 0.000 1.187 209 W CB 0.912 30.428 29.460 0.095 0.000 1.403 209 W HN 0.650 nan 8.180 nan 0.000 0.556 210 S N 0.543 116.332 115.700 0.147 0.000 2.841 210 S HA 0.893 5.362 4.470 -0.002 0.000 0.318 210 S C -1.323 173.393 174.600 0.194 0.000 1.127 210 S CA -0.752 57.469 58.200 0.035 0.000 0.883 210 S CB 1.441 64.637 63.200 -0.006 0.000 1.271 210 S HN 0.438 nan 8.310 nan 0.000 0.567 211 L N 2.244 123.400 121.223 -0.112 0.000 2.464 211 L HA 0.576 4.914 4.340 -0.002 0.000 0.266 211 L C -1.178 175.513 176.870 -0.299 0.000 0.965 211 L CA -0.738 54.111 54.840 0.014 0.000 0.833 211 L CB 2.016 44.206 42.059 0.220 0.000 1.296 211 L HN 0.656 nan 8.230 nan 0.000 0.405 212 H N 0.554 119.768 119.070 0.239 0.000 2.834 212 H HA 0.411 4.965 4.556 -0.002 0.000 0.369 212 H C -0.049 175.362 175.328 0.139 0.000 1.174 212 H CA -0.790 55.351 56.048 0.156 0.000 1.165 212 H CB 2.329 32.160 29.762 0.115 0.000 1.820 212 H HN 0.473 nan 8.280 nan 0.000 0.558 213 S N 0.291 116.123 115.700 0.219 0.000 2.486 213 S HA 0.061 4.529 4.470 -0.002 0.000 0.220 213 S C 0.508 175.074 174.600 -0.057 0.000 1.011 213 S CA 0.336 58.609 58.200 0.122 0.000 0.921 213 S CB 0.287 63.540 63.200 0.088 0.000 0.785 213 S HN 0.682 nan 8.310 nan 0.000 0.517 214 S N -0.469 115.175 115.700 -0.094 0.000 2.588 214 S HA 0.522 4.991 4.470 -0.002 0.000 0.269 214 S C 0.240 174.729 174.600 -0.185 0.000 1.157 214 S CA -0.848 57.195 58.200 -0.263 0.000 0.824 214 S CB 0.431 63.499 63.200 -0.220 0.000 1.126 214 S HN 0.084 nan 8.310 nan 0.000 0.464 215 I N 0.971 121.415 120.570 -0.210 0.000 3.176 215 I HA 0.050 4.219 4.170 -0.002 0.000 0.275 215 I C 2.873 178.896 176.117 -0.156 0.000 1.298 215 I CA 1.276 62.484 61.300 -0.153 0.000 1.445 215 I CB -1.090 36.840 38.000 -0.118 0.000 1.075 215 I HN 0.954 nan 8.210 nan 0.000 0.482 216 E N 2.101 122.214 120.200 -0.144 0.000 2.110 216 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 216 E C 1.774 178.287 176.600 -0.145 0.000 0.988 216 E CA 1.572 57.904 56.400 -0.113 0.000 0.804 216 E CB -0.773 28.874 29.700 -0.088 0.000 0.745 216 E HN 0.849 nan 8.360 nan 0.000 0.458 217 E N -0.370 119.716 120.200 -0.190 0.000 2.437 217 E HA 0.203 4.552 4.350 -0.002 0.000 0.189 217 E C 1.204 177.567 176.600 -0.394 0.000 1.054 217 E CA 0.644 56.898 56.400 -0.244 0.000 0.874 217 E CB 0.772 30.344 29.700 -0.213 0.000 1.011 217 E HN 0.356 nan 8.360 nan 0.000 0.474 218 V N -0.198 119.482 119.914 -0.390 0.000 3.473 218 V HA 0.009 4.128 4.120 -0.002 0.000 0.253 218 V C 1.811 177.658 176.094 -0.412 0.000 1.340 218 V CA 0.200 62.188 62.300 -0.520 0.000 1.103 218 V CB 0.359 31.896 31.823 -0.476 0.000 0.881 218 V HN 0.159 nan 8.190 nan 0.000 0.451 219 M N 2.110 121.537 119.600 -0.288 0.000 2.149 219 M HA -0.063 4.415 4.480 -0.002 0.000 0.261 219 M C 1.917 178.075 176.300 -0.237 0.000 1.064 219 M CA 2.270 57.428 55.300 -0.236 0.000 1.102 219 M CB -0.541 31.933 32.600 -0.209 0.000 1.369 219 M HN 0.317 nan 8.290 nan 0.000 0.408 220 A N -1.002 121.669 122.820 -0.248 0.000 2.119 220 A HA 0.162 4.481 4.320 -0.002 0.000 0.216 220 A C 1.989 179.445 177.584 -0.215 0.000 1.152 220 A CA 1.502 53.411 52.037 -0.212 0.000 0.708 220 A CB -1.094 17.790 19.000 -0.193 0.000 0.805 220 A HN 0.593 nan 8.150 nan 0.000 0.460 221 E N -0.764 119.258 120.200 -0.296 0.000 2.318 221 E HA 0.325 4.674 4.350 -0.002 0.000 0.193 221 E C 0.695 177.094 176.600 -0.336 0.000 0.998 221 E CA 0.626 56.798 56.400 -0.380 0.000 0.859 221 E CB -0.521 28.891 29.700 -0.481 0.000 0.812 221 E HN 0.283 nan 8.360 nan 0.000 0.492 222 V N 2.674 122.439 119.914 -0.248 0.000 2.521 222 V HA 0.020 4.139 4.120 -0.002 0.000 0.286 222 V C 0.476 176.589 176.094 0.031 0.000 1.034 222 V CA 0.123 62.375 62.300 -0.079 0.000 1.045 222 V CB 1.277 33.010 31.823 -0.151 0.000 0.974 222 V HN 0.486 nan 8.190 nan 0.000 0.480 223 D N 3.762 124.236 120.400 0.123 0.000 2.178 223 D HA 0.084 4.723 4.640 -0.002 0.000 0.217 223 D C 0.640 176.984 176.300 0.073 0.000 0.992 223 D CA 0.867 54.916 54.000 0.081 0.000 0.895 223 D CB 0.326 41.169 40.800 0.071 0.000 1.031 223 D HN 0.267 nan 8.370 nan 0.000 0.453 224 I N 1.183 121.813 120.570 0.101 0.000 2.577 224 I HA 0.233 4.402 4.170 -0.002 0.000 0.300 224 I C 0.268 176.483 176.117 0.163 0.000 0.990 224 I CA -0.318 61.059 61.300 0.128 0.000 1.283 224 I CB 1.664 39.746 38.000 0.138 0.000 1.411 224 I HN -0.014 nan 8.210 nan 0.000 0.515 225 L N 6.404 127.732 121.223 0.176 0.000 2.462 225 L HA 0.299 4.638 4.340 -0.002 0.000 0.255 225 L C -1.242 175.752 176.870 0.206 0.000 1.076 225 L CA -0.616 54.325 54.840 0.168 0.000 0.920 225 L CB 0.583 42.706 42.059 0.106 0.000 1.214 225 L HN 0.432 nan 8.230 nan 0.000 0.472 226 Y N 4.823 125.186 120.300 0.106 0.000 2.539 226 Y HA 0.301 4.849 4.550 -0.002 0.000 0.352 226 Y C 0.126 176.038 175.900 0.019 0.000 1.004 226 Y CA -0.149 57.996 58.100 0.075 0.000 1.278 226 Y CB 0.423 38.941 38.460 0.097 0.000 1.136 226 Y HN 0.412 nan 8.280 nan 0.000 0.528 227 M N 4.653 124.075 119.600 -0.297 0.000 2.216 227 M HA 0.274 4.753 4.480 -0.002 0.000 0.356 227 M C -0.233 175.649 176.300 -0.698 0.000 1.205 227 M CA 0.169 55.261 55.300 -0.346 0.000 1.122 227 M CB 1.256 33.697 32.600 -0.265 0.000 1.571 227 M HN 0.611 nan 8.290 nan 0.000 0.464 228 T N 1.728 116.060 114.554 -0.369 0.000 2.982 228 T HA 0.531 4.879 4.350 -0.002 0.000 0.321 228 T C -0.296 174.359 174.700 -0.075 0.000 1.229 228 T CA -0.653 61.247 62.100 -0.334 0.000 1.044 228 T CB 1.235 70.000 68.868 -0.172 0.000 1.184 228 T HN 0.897 nan 8.240 nan 0.000 0.477 229 R N 1.792 122.301 120.500 0.015 0.000 2.523 229 R HA 0.392 4.731 4.340 -0.002 0.000 0.281 229 R C -0.055 176.271 176.300 0.043 0.000 0.969 229 R CA 0.282 56.424 56.100 0.070 0.000 1.093 229 R CB -0.815 29.541 30.300 0.093 0.000 0.917 229 R HN 0.542 nan 8.270 nan 0.000 0.408 230 V N 4.541 124.487 119.914 0.053 0.000 2.328 230 V HA 0.168 4.287 4.120 -0.002 0.000 0.278 230 V C -0.063 176.097 176.094 0.111 0.000 1.021 230 V CA -0.675 61.647 62.300 0.036 0.000 0.838 230 V CB 1.284 33.079 31.823 -0.046 0.000 0.999 230 V HN 0.961 nan 8.190 nan 0.000 0.447 231 Q N 2.962 122.795 119.800 0.055 0.000 2.330 231 Q HA 0.074 4.413 4.340 -0.002 0.000 0.279 231 Q C 1.249 177.236 176.000 -0.023 0.000 1.024 231 Q CA 0.168 55.978 55.803 0.011 0.000 0.900 231 Q CB 0.749 29.461 28.738 -0.043 0.000 1.221 231 Q HN 0.631 nan 8.270 nan 0.000 0.396 232 K N 2.453 122.742 120.400 -0.185 0.000 2.063 232 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 232 K C 0.651 177.082 176.600 -0.281 0.000 1.048 232 K CA 1.929 57.901 56.287 -0.526 0.000 0.928 232 K CB 0.190 32.318 32.500 -0.620 0.000 0.713 232 K HN 0.615 nan 8.250 nan 0.000 0.442 233 E N -0.208 119.889 120.200 -0.172 0.000 2.347 233 E HA -0.027 4.321 4.350 -0.002 0.000 0.196 233 E C 1.648 178.202 176.600 -0.076 0.000 1.008 233 E CA 0.709 57.037 56.400 -0.119 0.000 0.852 233 E CB -0.027 29.608 29.700 -0.109 0.000 0.783 233 E HN 0.267 nan 8.360 nan 0.000 0.505 234 R N -0.211 120.255 120.500 -0.057 0.000 2.275 234 R HA 0.166 4.505 4.340 -0.002 0.000 0.199 234 R C 1.457 177.777 176.300 0.032 0.000 0.989 234 R CA 0.446 56.539 56.100 -0.011 0.000 1.016 234 R CB 0.158 30.459 30.300 0.001 0.000 0.918 234 R HN 0.213 nan 8.270 nan 0.000 0.473 235 L N -1.356 119.888 121.223 0.036 0.000 2.670 235 L HA 0.265 4.604 4.340 -0.002 0.000 0.177 235 L C -0.354 176.549 176.870 0.056 0.000 1.181 235 L CA 0.118 54.998 54.840 0.067 0.000 0.856 235 L CB 0.516 42.653 42.059 0.130 0.000 1.205 235 L HN 0.012 nan 8.230 nan 0.000 0.506 236 D N -2.636 117.797 120.400 0.055 0.000 2.385 236 D HA -0.011 4.628 4.640 -0.002 0.000 0.153 236 D C -2.352 173.988 176.300 0.066 0.000 0.830 236 D CA -0.620 53.406 54.000 0.044 0.000 1.097 236 D CB 0.668 41.498 40.800 0.051 0.000 4.800 236 D HN -0.200 nan 8.370 nan 0.000 0.527 237 P HA -0.169 nan 4.420 nan 0.000 0.217 237 P C 0.754 178.123 177.300 0.115 0.000 1.148 237 P CA 1.300 64.426 63.100 0.044 0.000 0.834 237 P CB 0.254 31.961 31.700 0.012 0.000 0.783 238 S N -0.972 114.783 115.700 0.092 0.000 2.371 238 S HA -0.086 4.383 4.470 -0.002 0.000 0.219 238 S C 1.919 176.581 174.600 0.103 0.000 1.040 238 S CA 0.542 58.796 58.200 0.089 0.000 0.958 238 S CB -0.819 62.416 63.200 0.058 0.000 0.860 238 S HN 0.278 nan 8.310 nan 0.000 0.487 239 E N 0.249 120.507 120.200 0.096 0.000 2.219 239 E HA -0.241 4.107 4.350 -0.002 0.000 0.198 239 E C 1.722 178.394 176.600 0.121 0.000 0.998 239 E CA 0.968 57.423 56.400 0.092 0.000 0.818 239 E CB -0.165 29.582 29.700 0.078 0.000 0.741 239 E HN 0.643 nan 8.360 nan 0.000 0.477 240 Y N 0.337 120.648 120.300 0.019 0.000 2.133 240 Y HA -0.098 4.452 4.550 -0.000 0.000 0.287 240 Y C 2.088 178.010 175.900 0.036 0.000 1.134 240 Y CA 1.849 59.959 58.100 0.017 0.000 1.133 240 Y CB -0.542 37.923 38.460 0.008 0.000 0.987 240 Y HN 0.085 nan 8.280 nan 0.000 0.502 241 A N 0.303 123.167 122.820 0.074 0.000 2.014 241 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 241 A C 2.161 179.722 177.584 -0.038 0.000 1.163 241 A CA 1.418 53.432 52.037 -0.038 0.000 0.652 241 A CB -0.872 18.174 19.000 0.078 0.000 0.808 241 A HN 0.630 nan 8.150 nan 0.000 0.449 242 N N 0.312 119.017 118.700 0.008 0.000 2.080 242 N HA -0.119 4.619 4.740 -0.002 0.000 0.189 242 N C 1.711 177.234 175.510 0.022 0.000 1.036 242 N CA 1.914 54.976 53.050 0.020 0.000 0.846 242 N CB -0.360 38.149 38.487 0.038 0.000 1.015 242 N HN 0.196 nan 8.380 nan 0.000 0.423 243 V N 1.119 121.056 119.914 0.039 0.000 2.871 243 V HA -0.092 4.027 4.120 -0.002 0.000 0.256 243 V C 2.369 178.544 176.094 0.135 0.000 1.082 243 V CA 1.340 63.708 62.300 0.114 0.000 1.105 243 V CB -0.481 31.435 31.823 0.156 0.000 0.713 243 V HN 0.259 nan 8.190 nan 0.000 0.473 244 K N 1.907 122.267 120.400 -0.066 0.000 2.049 244 K HA -0.248 4.071 4.320 -0.002 0.000 0.219 244 K C 1.898 178.518 176.600 0.034 0.000 1.056 244 K CA 2.607 58.797 56.287 -0.162 0.000 0.946 244 K CB -1.108 31.098 32.500 -0.489 0.000 0.723 244 K HN 0.478 nan 8.250 nan 0.000 0.453 245 A N 0.326 123.139 122.820 -0.011 0.000 2.178 245 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 245 A C 1.844 179.404 177.584 -0.039 0.000 1.157 245 A CA 1.347 53.377 52.037 -0.013 0.000 0.689 245 A CB -0.400 18.584 19.000 -0.027 0.000 0.787 245 A HN 0.467 nan 8.150 nan 0.000 0.465 246 Q N -1.408 118.350 119.800 -0.070 0.000 2.311 246 Q HA -0.000 4.339 4.340 -0.002 0.000 0.203 246 Q C 0.724 176.379 176.000 -0.574 0.000 0.954 246 Q CA 0.927 56.529 55.803 -0.334 0.000 0.885 246 Q CB -0.171 28.289 28.738 -0.463 0.000 0.963 246 Q HN 0.820 nan 8.270 nan 0.000 0.471 247 F N -0.300 119.637 119.950 -0.021 0.000 2.727 247 F HA 0.096 4.622 4.527 -0.001 0.000 0.302 247 F C 0.811 176.603 175.800 -0.013 0.000 1.097 247 F CA -0.237 57.758 58.000 -0.008 0.000 1.330 247 F CB 0.500 39.496 39.000 -0.007 0.000 1.084 247 F HN -0.293 nan 8.300 nan 0.000 0.578 248 V N 1.868 121.821 119.914 0.065 0.000 2.686 248 V HA 0.183 4.302 4.120 -0.002 0.000 0.295 248 V C -0.371 175.727 176.094 0.006 0.000 1.057 248 V CA -0.686 61.638 62.300 0.040 0.000 1.012 248 V CB 1.893 33.729 31.823 0.022 0.000 1.006 248 V HN -0.031 nan 8.190 nan 0.000 0.477 249 L N 6.370 127.602 121.223 0.015 0.000 2.366 249 L HA 0.512 4.850 4.340 -0.002 0.000 0.266 249 L C 0.295 177.174 176.870 0.015 0.000 1.010 249 L CA -0.144 54.700 54.840 0.007 0.000 0.879 249 L CB 0.585 42.654 42.059 0.017 0.000 1.228 249 L HN 0.759 nan 8.230 nan 0.000 0.439 250 R N 3.098 123.602 120.500 0.008 0.000 2.549 250 R HA 0.728 5.066 4.340 -0.002 0.000 0.259 250 R C 0.779 177.088 176.300 0.016 0.000 1.095 250 R CA -0.154 55.956 56.100 0.016 0.000 1.148 250 R CB 0.499 30.804 30.300 0.009 0.000 1.181 250 R HN 0.466 nan 8.270 nan 0.000 0.571 251 A N 0.806 123.640 122.820 0.024 0.000 2.168 251 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 251 A C 1.886 179.473 177.584 0.005 0.000 1.152 251 A CA 1.048 53.095 52.037 0.017 0.000 0.716 251 A CB -0.606 18.414 19.000 0.033 0.000 0.794 251 A HN 0.809 nan 8.150 nan 0.000 0.465 252 S N 0.936 116.637 115.700 0.002 0.000 2.374 252 S HA -0.180 4.288 4.470 -0.002 0.000 0.227 252 S C 1.378 175.987 174.600 0.014 0.000 1.037 252 S CA 1.583 59.777 58.200 -0.010 0.000 1.024 252 S CB -0.391 62.793 63.200 -0.025 0.000 0.861 252 S HN 0.699 nan 8.310 nan 0.000 0.456 253 D N 1.122 121.534 120.400 0.021 0.000 2.310 253 D HA -0.014 4.625 4.640 -0.002 0.000 0.212 253 D C 0.863 177.186 176.300 0.038 0.000 0.965 253 D CA 0.466 54.501 54.000 0.059 0.000 0.879 253 D CB -0.116 40.684 40.800 -0.001 0.000 0.921 253 D HN 0.271 nan 8.370 nan 0.000 0.510 254 L N 1.924 123.127 121.223 -0.032 0.000 2.747 254 L HA -0.013 4.326 4.340 -0.002 0.000 0.248 254 L C 1.787 178.593 176.870 -0.107 0.000 1.191 254 L CA 0.673 55.413 54.840 -0.165 0.000 1.003 254 L CB -1.569 40.338 42.059 -0.255 0.000 1.235 254 L HN 0.269 nan 8.230 nan 0.000 0.426 255 H N -1.424 117.581 119.070 -0.109 0.000 2.317 255 H HA -0.043 4.511 4.556 -0.002 0.000 0.304 255 H C 1.685 176.977 175.328 -0.060 0.000 1.067 255 H CA 1.466 57.473 56.048 -0.069 0.000 1.352 255 H CB -0.097 29.634 29.762 -0.052 0.000 1.398 255 H HN 0.221 nan 8.280 nan 0.000 0.510 256 N N 0.806 119.075 118.700 -0.718 0.000 2.459 256 N HA 0.098 4.837 4.740 -0.002 0.000 0.181 256 N C 0.301 175.671 175.510 -0.233 0.000 1.046 256 N CA 0.302 53.060 53.050 -0.487 0.000 0.904 256 N CB 0.076 38.224 38.487 -0.564 0.000 0.964 256 N HN 0.535 nan 8.380 nan 0.000 0.444 257 A N 1.578 124.277 122.820 -0.202 0.000 2.587 257 A HA -0.064 4.255 4.320 -0.002 0.000 0.235 257 A C 0.295 177.911 177.584 0.053 0.000 1.044 257 A CA 0.358 52.341 52.037 -0.089 0.000 0.754 257 A CB 0.123 19.015 19.000 -0.179 0.000 0.968 257 A HN 0.246 nan 8.150 nan 0.000 0.509 258 K N 1.515 121.938 120.400 0.039 0.000 2.286 258 K HA 0.263 4.582 4.320 -0.002 0.000 0.256 258 K C 1.479 178.116 176.600 0.063 0.000 0.999 258 K CA 0.308 56.613 56.287 0.030 0.000 0.908 258 K CB 0.305 32.803 32.500 -0.003 0.000 0.981 258 K HN 0.737 nan 8.250 nan 0.000 0.500 259 A N 1.916 124.726 122.820 -0.016 0.000 1.930 259 A HA -0.201 4.117 4.320 -0.002 0.000 0.217 259 A C 1.712 179.189 177.584 -0.178 0.000 1.175 259 A CA 1.948 53.927 52.037 -0.098 0.000 0.627 259 A CB -0.898 18.054 19.000 -0.079 0.000 0.815 259 A HN 0.925 nan 8.150 nan 0.000 0.443 260 N N -0.689 117.939 118.700 -0.120 0.000 2.142 260 N HA -0.056 4.682 4.740 -0.002 0.000 0.186 260 N C 1.004 176.425 175.510 -0.147 0.000 1.023 260 N CA 0.699 53.662 53.050 -0.145 0.000 0.852 260 N CB -0.468 37.958 38.487 -0.101 0.000 0.998 260 N HN 0.353 nan 8.380 nan 0.000 0.424 261 M N 1.531 121.101 119.600 -0.050 0.000 2.234 261 M HA -0.077 4.402 4.480 -0.002 0.000 0.409 261 M C -0.886 175.448 176.300 0.057 0.000 1.378 261 M CA 1.065 56.393 55.300 0.046 0.000 0.815 261 M CB 0.059 32.757 32.600 0.163 0.000 1.971 261 M HN 0.189 nan 8.290 nan 0.000 0.506 262 K N 4.764 125.194 120.400 0.049 0.000 2.397 262 K HA 0.496 4.815 4.320 -0.002 0.000 0.253 262 K C -1.326 175.371 176.600 0.162 0.000 0.932 262 K CA -0.693 55.639 56.287 0.075 0.000 0.795 262 K CB 2.026 34.503 32.500 -0.038 0.000 1.159 262 K HN 0.524 nan 8.250 nan 0.000 0.424 263 V N 5.090 125.138 119.914 0.223 0.000 2.334 263 V HA 0.317 4.436 4.120 -0.002 0.000 0.267 263 V C 0.115 176.401 176.094 0.320 0.000 1.040 263 V CA -0.619 61.828 62.300 0.245 0.000 0.866 263 V CB 0.248 32.234 31.823 0.271 0.000 1.019 263 V HN 0.468 nan 8.190 nan 0.000 0.468 264 L N 4.864 126.242 121.223 0.258 0.000 2.331 264 L HA 0.690 5.029 4.340 -0.002 0.000 0.275 264 L C -0.392 176.493 176.870 0.025 0.000 1.022 264 L CA -0.668 54.320 54.840 0.247 0.000 0.812 264 L CB 1.675 43.909 42.059 0.292 0.000 1.257 264 L HN 0.549 nan 8.230 nan 0.000 0.435 265 H N 3.828 122.841 119.070 -0.095 0.000 2.877 265 H HA 0.270 4.824 4.556 -0.002 0.000 0.347 265 H C -2.365 172.824 175.328 -0.231 0.000 1.042 265 H CA -1.888 53.965 56.048 -0.325 0.000 1.276 265 H CB 2.983 32.505 29.762 -0.400 0.000 1.681 265 H HN 0.274 nan 8.280 nan 0.000 0.521 266 P HA -0.095 nan 4.420 nan 0.000 0.221 266 P C 0.018 177.420 177.300 0.170 0.000 1.145 266 P CA 0.564 63.738 63.100 0.124 0.000 0.795 266 P CB 0.932 32.690 31.700 0.098 0.000 0.775 267 L N -3.360 117.996 121.223 0.221 0.000 0.588 267 L HA -0.141 4.197 4.340 -0.002 0.000 0.356 267 L C -2.334 174.555 176.870 0.031 0.000 0.998 267 L CA -0.751 54.058 54.840 -0.053 0.000 1.223 267 L CB -1.948 40.093 42.059 -0.030 0.000 0.010 267 L HN 0.008 nan 8.230 nan 0.000 0.092 268 P HA 0.308 nan 4.420 nan 0.000 0.280 268 P C -0.934 176.246 177.300 -0.200 0.000 1.244 268 P CA -0.573 62.473 63.100 -0.090 0.000 0.784 268 P CB 0.835 32.518 31.700 -0.028 0.000 0.913 269 R N 1.316 121.583 120.500 -0.387 0.000 2.574 269 R HA 0.553 4.892 4.340 -0.002 0.000 0.266 269 R C -0.281 175.932 176.300 -0.145 0.000 1.157 269 R CA -0.711 55.156 56.100 -0.389 0.000 1.187 269 R CB -0.054 29.896 30.300 -0.582 0.000 1.179 269 R HN 0.190 nan 8.270 nan 0.000 0.600 270 V N -1.301 118.566 119.914 -0.080 0.000 3.629 270 V HA 0.022 4.141 4.120 -0.002 0.000 0.194 270 V C 0.204 176.291 176.094 -0.012 0.000 1.343 270 V CA 0.959 63.244 62.300 -0.025 0.000 1.292 270 V CB 0.568 32.396 31.823 0.008 0.000 1.287 270 V HN 1.080 nan 8.190 nan 0.000 0.554 271 D N -0.478 119.926 120.400 0.006 0.000 2.480 271 D HA -0.054 4.584 4.640 -0.002 0.000 0.276 271 D C 1.206 177.520 176.300 0.024 0.000 1.294 271 D CA 0.535 54.545 54.000 0.017 0.000 0.829 271 D CB -0.305 40.518 40.800 0.038 0.000 1.242 271 D HN 0.507 nan 8.370 nan 0.000 0.513 272 E N 1.413 121.634 120.200 0.035 0.000 2.511 272 E HA 0.053 4.401 4.350 -0.002 0.000 0.196 272 E C 0.516 177.132 176.600 0.027 0.000 1.066 272 E CA 0.092 56.523 56.400 0.052 0.000 0.871 272 E CB 0.521 30.276 29.700 0.092 0.000 0.863 272 E HN 0.420 nan 8.360 nan 0.000 0.520 273 I N 1.112 121.671 120.570 -0.019 0.000 2.499 273 I HA 0.397 4.566 4.170 -0.002 0.000 0.288 273 I C -0.550 175.554 176.117 -0.022 0.000 1.048 273 I CA -1.001 60.274 61.300 -0.041 0.000 1.062 273 I CB 2.001 39.901 38.000 -0.167 0.000 1.238 273 I HN -0.020 nan 8.210 nan 0.000 0.426 274 A N 3.747 126.580 122.820 0.021 0.000 2.304 274 A HA 0.434 4.753 4.320 -0.002 0.000 0.301 274 A C 1.066 178.695 177.584 0.075 0.000 1.132 274 A CA -0.303 51.757 52.037 0.039 0.000 0.819 274 A CB 0.549 19.570 19.000 0.035 0.000 1.094 274 A HN 0.798 nan 8.150 nan 0.000 0.492 275 T N 1.005 115.606 114.554 0.079 0.000 2.869 275 T HA -0.145 4.203 4.350 -0.002 0.000 0.270 275 T C 1.050 175.811 174.700 0.102 0.000 1.082 275 T CA 1.815 63.978 62.100 0.105 0.000 1.123 275 T CB -0.360 68.556 68.868 0.080 0.000 0.856 275 T HN 0.837 nan 8.240 nan 0.000 0.499 276 D N 0.866 121.313 120.400 0.079 0.000 2.355 276 D HA 0.005 4.644 4.640 -0.002 0.000 0.218 276 D C 1.795 178.146 176.300 0.086 0.000 1.004 276 D CA 0.242 54.284 54.000 0.071 0.000 0.880 276 D CB -0.270 40.559 40.800 0.049 0.000 0.911 276 D HN 0.317 nan 8.370 nan 0.000 0.528 277 V N 1.524 121.504 119.914 0.110 0.000 2.488 277 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 277 V C 1.641 177.832 176.094 0.161 0.000 1.046 277 V CA 1.553 63.935 62.300 0.136 0.000 1.053 277 V CB -0.410 31.517 31.823 0.173 0.000 0.679 277 V HN -0.010 nan 8.190 nan 0.000 0.458 278 D N 0.226 120.740 120.400 0.190 0.000 2.182 278 D HA -0.149 4.489 4.640 -0.002 0.000 0.201 278 D C 2.164 178.532 176.300 0.113 0.000 0.986 278 D CA 0.980 55.088 54.000 0.180 0.000 0.847 278 D CB -0.157 40.806 40.800 0.271 0.000 0.942 278 D HN 0.313 nan 8.370 nan 0.000 0.467 279 K N 0.010 120.471 120.400 0.102 0.000 2.116 279 K HA 0.034 4.353 4.320 -0.002 0.000 0.203 279 K C 1.020 177.673 176.600 0.088 0.000 1.052 279 K CA 0.251 56.586 56.287 0.080 0.000 0.952 279 K CB -0.567 31.974 32.500 0.068 0.000 0.729 279 K HN 0.101 nan 8.250 nan 0.000 0.446 280 T N 3.285 117.905 114.554 0.109 0.000 2.937 280 T HA 0.009 4.358 4.350 -0.002 0.000 0.316 280 T C -1.616 173.189 174.700 0.175 0.000 1.079 280 T CA -1.136 61.053 62.100 0.149 0.000 1.131 280 T CB 0.976 69.934 68.868 0.150 0.000 1.000 280 T HN 0.050 nan 8.240 nan 0.000 0.549 281 P HA -0.037 nan 4.420 nan 0.000 0.233 281 P C 0.790 178.166 177.300 0.126 0.000 1.167 281 P CA 1.049 64.226 63.100 0.128 0.000 0.770 281 P CB 0.107 31.825 31.700 0.030 0.000 0.837 282 H N -0.144 118.984 119.070 0.096 0.000 2.551 282 H HA 0.262 4.817 4.556 -0.002 0.000 0.266 282 H C 0.738 176.148 175.328 0.136 0.000 0.977 282 H CA -0.109 55.994 56.048 0.092 0.000 1.163 282 H CB 0.256 30.054 29.762 0.060 0.000 1.381 282 H HN 0.113 nan 8.280 nan 0.000 0.581 283 A N 1.184 124.129 122.820 0.209 0.000 2.395 283 A HA -0.006 4.313 4.320 -0.002 0.000 0.286 283 A C 0.108 177.632 177.584 -0.100 0.000 1.193 283 A CA -0.218 51.800 52.037 -0.032 0.000 0.852 283 A CB -0.422 18.454 19.000 -0.206 0.000 1.118 283 A HN 0.629 nan 8.150 nan 0.000 0.524 284 W N 4.141 125.239 121.300 -0.338 0.000 2.407 284 W HA 0.145 4.804 4.660 -0.002 0.000 0.370 284 W C -0.159 176.236 176.519 -0.206 0.000 0.928 284 W CA -0.149 57.060 57.345 -0.228 0.000 2.005 284 W CB 0.379 29.803 29.460 -0.061 0.000 1.171 284 W HN 1.065 nan 8.180 nan 0.000 0.572 285 Y N -2.156 118.074 120.300 -0.118 0.000 2.395 285 Y HA -0.028 4.521 4.550 -0.002 0.000 0.293 285 Y C 1.728 177.496 175.900 -0.219 0.000 1.123 285 Y CA 0.617 58.598 58.100 -0.197 0.000 1.227 285 Y CB -1.477 36.776 38.460 -0.346 0.000 1.012 285 Y HN -0.233 nan 8.280 nan 0.000 0.552 286 F N 0.829 120.689 119.950 -0.150 0.000 2.206 286 F HA -0.064 4.461 4.527 -0.003 0.000 0.298 286 F C 2.139 177.819 175.800 -0.201 0.000 1.090 286 F CA 0.798 58.723 58.000 -0.124 0.000 1.323 286 F CB -0.836 38.053 39.000 -0.185 0.000 1.028 286 F HN 0.057 nan 8.300 nan 0.000 0.492 287 Q N -0.146 119.492 119.800 -0.271 0.000 2.187 287 Q HA -0.163 4.175 4.340 -0.002 0.000 0.199 287 Q C 2.230 178.214 176.000 -0.026 0.000 0.957 287 Q CA 1.125 56.737 55.803 -0.319 0.000 0.857 287 Q CB -0.418 27.740 28.738 -0.966 0.000 0.929 287 Q HN 0.479 nan 8.270 nan 0.000 0.453 288 Q N 0.284 120.119 119.800 0.059 0.000 2.077 288 Q HA -0.245 4.094 4.340 -0.002 0.000 0.206 288 Q C 1.872 177.977 176.000 0.174 0.000 0.989 288 Q CA 1.747 57.677 55.803 0.211 0.000 0.853 288 Q CB -0.240 28.643 28.738 0.243 0.000 0.907 288 Q HN 0.424 nan 8.270 nan 0.000 0.418 289 A N 0.270 123.172 122.820 0.137 0.000 1.972 289 A HA -0.098 4.220 4.320 -0.002 0.000 0.219 289 A C 2.230 179.861 177.584 0.077 0.000 1.169 289 A CA 1.560 53.666 52.037 0.114 0.000 0.635 289 A CB -1.105 17.977 19.000 0.137 0.000 0.810 289 A HN 0.624 nan 8.150 nan 0.000 0.446 290 G N -0.570 108.279 108.800 0.081 0.000 2.448 290 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.218 290 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.218 290 G C 1.330 176.260 174.900 0.050 0.000 1.135 290 G CA 0.812 45.941 45.100 0.048 0.000 0.784 290 G HN 0.501 nan 8.290 nan 0.000 0.543 291 N N 1.013 119.844 118.700 0.218 0.000 2.457 291 N HA -0.038 4.701 4.740 -0.002 0.000 0.180 291 N C 2.317 177.939 175.510 0.186 0.000 1.050 291 N CA 0.839 54.148 53.050 0.432 0.000 0.906 291 N CB -0.259 38.611 38.487 0.639 0.000 0.968 291 N HN 0.286 nan 8.380 nan 0.000 0.445 292 G N 1.323 110.154 108.800 0.052 0.000 2.462 292 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.220 292 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.220 292 G C 1.489 176.272 174.900 -0.196 0.000 1.121 292 G CA 0.224 45.292 45.100 -0.053 0.000 0.758 292 G HN 0.186 nan 8.290 nan 0.000 0.559 293 I N 0.419 120.800 120.570 -0.316 0.000 2.179 293 I HA -0.083 4.086 4.170 -0.002 0.000 0.242 293 I C 2.473 178.302 176.117 -0.480 0.000 1.088 293 I CA 0.966 61.978 61.300 -0.480 0.000 1.357 293 I CB -1.121 36.432 38.000 -0.746 0.000 1.051 293 I HN 0.107 nan 8.210 nan 0.000 0.409 294 F N 1.007 120.897 119.950 -0.101 0.000 2.206 294 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 294 F C 2.573 178.178 175.800 -0.325 0.000 1.090 294 F CA 0.999 58.873 58.000 -0.210 0.000 1.323 294 F CB -1.257 37.582 39.000 -0.267 0.000 1.028 294 F HN 0.012 nan 8.300 nan 0.000 0.492 295 A N 0.150 122.857 122.820 -0.189 0.000 1.929 295 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 295 A C 2.291 179.809 177.584 -0.110 0.000 1.176 295 A CA 1.081 53.007 52.037 -0.185 0.000 0.628 295 A CB -0.499 18.440 19.000 -0.103 0.000 0.816 295 A HN 0.293 nan 8.150 nan 0.000 0.444 296 R N -0.785 119.626 120.500 -0.148 0.000 2.153 296 R HA -0.010 4.329 4.340 -0.002 0.000 0.218 296 R C 2.320 178.605 176.300 -0.025 0.000 1.072 296 R CA 0.966 56.979 56.100 -0.145 0.000 0.990 296 R CB -0.204 29.843 30.300 -0.423 0.000 0.889 296 R HN 0.629 nan 8.270 nan 0.000 0.452 297 Q N 0.380 120.158 119.800 -0.038 0.000 2.050 297 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 297 Q C 2.232 178.255 176.000 0.038 0.000 0.980 297 Q CA 1.643 57.457 55.803 0.018 0.000 0.840 297 Q CB -0.104 28.653 28.738 0.032 0.000 0.898 297 Q HN 0.347 nan 8.270 nan 0.000 0.424 298 A N 0.841 123.669 122.820 0.014 0.000 1.883 298 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 298 A C 1.966 179.575 177.584 0.043 0.000 1.186 298 A CA 1.185 53.233 52.037 0.018 0.000 0.624 298 A CB -0.576 18.411 19.000 -0.021 0.000 0.822 298 A HN 0.254 nan 8.150 nan 0.000 0.444 299 L N -0.627 120.629 121.223 0.054 0.000 2.046 299 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 299 L C 2.541 179.465 176.870 0.091 0.000 1.077 299 L CA 1.483 56.373 54.840 0.082 0.000 0.747 299 L CB -1.595 40.535 42.059 0.117 0.000 0.896 299 L HN 0.374 nan 8.230 nan 0.000 0.432 300 L N -0.810 120.474 121.223 0.102 0.000 2.093 300 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 300 L C 2.637 179.555 176.870 0.081 0.000 1.085 300 L CA 1.126 56.024 54.840 0.097 0.000 0.755 300 L CB -0.512 41.610 42.059 0.105 0.000 0.904 300 L HN 0.228 nan 8.230 nan 0.000 0.435 301 A N -0.523 122.341 122.820 0.074 0.000 1.872 301 A HA -0.109 4.209 4.320 -0.002 0.000 0.214 301 A C 2.091 179.725 177.584 0.084 0.000 1.187 301 A CA 1.071 53.151 52.037 0.072 0.000 0.614 301 A CB -0.502 18.532 19.000 0.058 0.000 0.826 301 A HN 0.225 nan 8.150 nan 0.000 0.442 302 L N -0.385 120.886 121.223 0.080 0.000 2.046 302 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 302 L C 2.537 179.487 176.870 0.133 0.000 1.077 302 L CA 1.387 56.283 54.840 0.093 0.000 0.747 302 L CB -0.690 41.414 42.059 0.075 0.000 0.896 302 L HN 0.198 nan 8.230 nan 0.000 0.432 303 V N -0.954 119.020 119.914 0.100 0.000 2.427 303 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 303 V C 1.746 177.887 176.094 0.080 0.000 1.051 303 V CA 0.991 63.328 62.300 0.061 0.000 1.048 303 V CB -0.293 31.548 31.823 0.030 0.000 0.666 303 V HN 0.256 nan 8.190 nan 0.000 0.456 304 L N -0.062 121.242 121.223 0.134 0.000 2.700 304 L HA 0.372 4.711 4.340 -0.002 0.000 0.234 304 L C -0.094 176.953 176.870 0.296 0.000 1.156 304 L CA 0.420 55.367 54.840 0.178 0.000 0.946 304 L CB -1.085 41.038 42.059 0.106 0.000 1.216 304 L HN 0.347 nan 8.230 nan 0.000 0.493 305 N N -0.961 117.924 118.700 0.309 0.000 2.225 305 N HA 0.420 5.158 4.740 -0.002 0.000 0.298 305 N C 0.859 176.306 175.510 -0.105 0.000 1.076 305 N CA -0.493 52.623 53.050 0.109 0.000 0.792 305 N CB 2.098 40.614 38.487 0.048 0.000 1.498 305 N HN -0.128 nan 8.380 nan 0.000 0.474 306 R N 0.025 120.251 120.500 -0.455 0.000 2.051 306 R HA 0.161 4.500 4.340 -0.002 0.000 0.218 306 R C -0.587 175.589 176.300 -0.207 0.000 1.188 306 R CA 0.492 56.277 56.100 -0.525 0.000 0.992 306 R CB 0.113 30.034 30.300 -0.632 0.000 0.883 306 R HN 0.509 nan 8.270 nan 0.000 0.444 307 D N 2.488 122.790 120.400 -0.164 0.000 2.470 307 D HA 0.074 4.713 4.640 -0.002 0.000 0.226 307 D C -0.707 175.564 176.300 -0.049 0.000 1.196 307 D CA 0.009 53.957 54.000 -0.087 0.000 0.979 307 D CB 0.645 41.402 40.800 -0.073 0.000 1.059 307 D HN -0.058 nan 8.370 nan 0.000 0.515 308 L N 2.748 123.953 121.223 -0.030 0.000 2.283 308 L HA 0.062 4.400 4.340 -0.002 0.000 0.287 308 L C 0.721 177.589 176.870 -0.002 0.000 1.073 308 L CA -0.422 54.415 54.840 -0.005 0.000 0.822 308 L CB 1.284 43.349 42.059 0.011 0.000 1.186 308 L HN 0.203 nan 8.230 nan 0.000 0.436 309 V N 4.533 124.447 119.914 0.000 0.000 3.219 309 V HA 0.327 4.445 4.120 -0.002 0.000 0.377 309 V C 0.031 176.129 176.094 0.007 0.000 1.275 309 V CA -0.165 62.136 62.300 0.002 0.000 1.366 309 V CB -1.462 30.360 31.823 -0.001 0.000 1.282 309 V HN 0.584 nan 8.190 nan 0.000 0.487 310 L N 0.000 121.229 121.223 0.011 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.848 54.840 0.013 0.000 0.813 310 L CB 0.000 42.070 42.059 0.018 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502