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 1rag_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 GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 N N 0.397 119.105 118.700 0.014 0.000 2.444 2 N HA 0.431 5.170 4.740 -0.002 0.000 0.255 2 N C -1.951 173.610 175.510 0.085 0.000 1.255 2 N CA -0.610 52.470 53.050 0.050 0.000 0.933 2 N CB 0.255 38.777 38.487 0.058 0.000 1.143 2 N HN 0.189 nan 8.380 nan 0.000 0.453 3 P HA -0.164 nan 4.420 nan 0.000 0.217 3 P C 0.761 178.105 177.300 0.073 0.000 1.151 3 P CA 1.305 64.442 63.100 0.062 0.000 0.849 3 P CB 0.146 31.874 31.700 0.046 0.000 0.787 4 L N -3.963 117.310 121.223 0.082 0.000 2.567 4 L HA 0.086 4.424 4.340 -0.002 0.000 0.225 4 L C 0.832 177.742 176.870 0.067 0.000 1.119 4 L CA -0.546 54.332 54.840 0.064 0.000 0.871 4 L CB -0.553 41.541 42.059 0.058 0.000 1.036 4 L HN -0.037 nan 8.230 nan 0.000 0.459 5 Y N 2.534 122.831 120.300 -0.005 0.000 2.881 5 Y HA -0.223 4.325 4.550 -0.002 0.000 0.335 5 Y C 1.267 177.148 175.900 -0.032 0.000 1.263 5 Y CA 0.387 58.479 58.100 -0.012 0.000 1.572 5 Y CB -0.046 38.410 38.460 -0.007 0.000 1.237 5 Y HN 0.214 nan 8.280 nan 0.000 0.568 6 Q N 1.446 120.777 119.800 -0.782 0.000 2.439 6 Q HA -0.333 4.006 4.340 -0.002 0.000 0.247 6 Q C -0.262 175.496 176.000 -0.403 0.000 0.899 6 Q CA 1.360 56.789 55.803 -0.624 0.000 1.201 6 Q CB -0.677 27.637 28.738 -0.708 0.000 1.608 6 Q HN 0.730 nan 8.270 nan 0.000 0.563 7 K N 0.305 120.541 120.400 -0.272 0.000 2.098 7 K HA 0.294 4.613 4.320 -0.002 0.000 0.257 7 K C -0.037 176.420 176.600 -0.239 0.000 0.999 7 K CA -0.555 55.606 56.287 -0.211 0.000 0.924 7 K CB 0.590 33.051 32.500 -0.064 0.000 1.028 7 K HN 0.089 nan 8.250 nan 0.000 0.466 8 H N 1.786 120.844 119.070 -0.020 0.000 2.487 8 H HA 0.218 4.773 4.556 -0.002 0.000 0.333 8 H C -0.210 175.127 175.328 0.016 0.000 1.114 8 H CA -0.178 55.867 56.048 -0.006 0.000 1.310 8 H CB 0.928 30.683 29.762 -0.011 0.000 1.462 8 H HN 0.237 nan 8.280 nan 0.000 0.516 9 I N 5.138 125.796 120.570 0.147 0.000 2.460 9 I HA 0.099 4.268 4.170 -0.002 0.000 0.277 9 I C 0.866 177.052 176.117 0.116 0.000 1.057 9 I CA 0.117 61.487 61.300 0.116 0.000 1.179 9 I CB 0.147 38.217 38.000 0.118 0.000 1.329 9 I HN 0.555 nan 8.210 nan 0.000 0.478 10 I N 2.087 122.715 120.570 0.097 0.000 3.565 10 I HA 0.087 4.255 4.170 -0.002 0.000 0.287 10 I C 0.995 177.159 176.117 0.078 0.000 1.193 10 I CA 0.555 61.900 61.300 0.076 0.000 1.402 10 I CB 0.509 38.534 38.000 0.041 0.000 1.284 10 I HN 0.465 nan 8.210 nan 0.000 0.454 11 S N -0.383 115.360 115.700 0.072 0.000 2.548 11 S HA 0.374 4.842 4.470 -0.002 0.000 0.286 11 S C 0.388 175.035 174.600 0.078 0.000 1.098 11 S CA -0.555 57.689 58.200 0.074 0.000 0.930 11 S CB 1.670 64.901 63.200 0.052 0.000 1.070 11 S HN 0.137 nan 8.310 nan 0.000 0.480 12 I N 3.918 124.541 120.570 0.087 0.000 2.614 12 I HA -0.013 4.156 4.170 -0.002 0.000 0.258 12 I C 2.094 178.252 176.117 0.069 0.000 1.189 12 I CA 1.171 62.523 61.300 0.086 0.000 1.462 12 I CB -0.452 37.605 38.000 0.096 0.000 1.092 12 I HN 0.785 nan 8.210 nan 0.000 0.442 13 N N 0.359 119.095 118.700 0.059 0.000 2.289 13 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 13 N C 0.639 176.169 175.510 0.033 0.000 1.016 13 N CA 1.221 54.297 53.050 0.043 0.000 0.872 13 N CB 0.046 38.554 38.487 0.035 0.000 0.973 13 N HN 0.360 nan 8.380 nan 0.000 0.433 14 D N 0.303 120.725 120.400 0.038 0.000 2.340 14 D HA 0.120 4.758 4.640 -0.002 0.000 0.220 14 D C 0.014 176.337 176.300 0.038 0.000 1.039 14 D CA 0.305 54.325 54.000 0.034 0.000 0.866 14 D CB 0.366 41.189 40.800 0.038 0.000 0.913 14 D HN 0.252 nan 8.370 nan 0.000 0.523 15 L N 1.027 122.277 121.223 0.045 0.000 2.313 15 L HA 0.294 4.633 4.340 -0.002 0.000 0.283 15 L C 0.809 177.698 176.870 0.031 0.000 1.013 15 L CA -0.805 54.063 54.840 0.046 0.000 0.816 15 L CB 1.761 43.859 42.059 0.065 0.000 1.236 15 L HN -0.157 nan 8.230 nan 0.000 0.419 16 S N 2.365 118.076 115.700 0.017 0.000 2.606 16 S HA 0.151 4.619 4.470 -0.002 0.000 0.257 16 S C 1.117 175.703 174.600 -0.024 0.000 1.327 16 S CA -0.432 57.761 58.200 -0.011 0.000 0.984 16 S CB 1.122 64.316 63.200 -0.010 0.000 0.941 16 S HN 0.779 nan 8.310 nan 0.000 0.576 17 R N 0.367 120.809 120.500 -0.097 0.000 2.091 17 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 17 R C 1.053 177.335 176.300 -0.030 0.000 1.136 17 R CA 2.069 58.053 56.100 -0.193 0.000 0.959 17 R CB -0.627 29.456 30.300 -0.361 0.000 0.856 17 R HN 0.751 nan 8.270 nan 0.000 0.437 18 D N 0.547 120.940 120.400 -0.013 0.000 2.117 18 D HA -0.131 4.507 4.640 -0.002 0.000 0.198 18 D C 1.460 177.794 176.300 0.057 0.000 0.982 18 D CA 1.140 55.160 54.000 0.032 0.000 0.828 18 D CB -0.352 40.458 40.800 0.017 0.000 0.967 18 D HN 0.271 nan 8.370 nan 0.000 0.464 19 D N 0.581 121.011 120.400 0.050 0.000 2.117 19 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 19 D C 2.397 178.751 176.300 0.090 0.000 0.987 19 D CA 0.362 54.400 54.000 0.063 0.000 0.829 19 D CB -0.300 40.533 40.800 0.054 0.000 0.961 19 D HN 0.246 nan 8.370 nan 0.000 0.460 20 L N 0.864 122.158 121.223 0.119 0.000 2.079 20 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 20 L C 2.067 179.049 176.870 0.186 0.000 1.081 20 L CA 0.985 55.931 54.840 0.176 0.000 0.752 20 L CB -0.423 41.807 42.059 0.285 0.000 0.896 20 L HN 0.067 nan 8.230 nan 0.000 0.433 21 N N -0.096 118.720 118.700 0.194 0.000 2.409 21 N HA -0.115 4.624 4.740 -0.002 0.000 0.179 21 N C 1.840 177.413 175.510 0.105 0.000 1.032 21 N CA 0.707 53.858 53.050 0.169 0.000 0.898 21 N CB 0.128 38.722 38.487 0.178 0.000 0.971 21 N HN 0.197 nan 8.380 nan 0.000 0.441 22 L N 1.379 122.653 121.223 0.086 0.000 2.056 22 L HA -0.051 4.287 4.340 -0.002 0.000 0.207 22 L C 2.067 178.965 176.870 0.046 0.000 1.078 22 L CA 1.306 56.181 54.840 0.059 0.000 0.749 22 L CB -0.614 41.478 42.059 0.055 0.000 0.901 22 L HN -0.170 nan 8.230 nan 0.000 0.433 23 V N -0.427 119.519 119.914 0.054 0.000 2.295 23 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 23 V C 2.545 178.637 176.094 -0.003 0.000 1.049 23 V CA 1.713 64.031 62.300 0.031 0.000 1.024 23 V CB -0.654 31.199 31.823 0.050 0.000 0.648 23 V HN 0.367 nan 8.190 nan 0.000 0.447 24 L N 0.160 121.405 121.223 0.037 0.000 2.156 24 L HA -0.006 4.332 4.340 -0.002 0.000 0.208 24 L C 2.512 179.394 176.870 0.019 0.000 1.095 24 L CA 1.952 56.818 54.840 0.042 0.000 0.770 24 L CB -1.229 40.921 42.059 0.152 0.000 0.914 24 L HN 0.277 nan 8.230 nan 0.000 0.439 25 A N -1.053 121.787 122.820 0.034 0.000 1.841 25 A HA -0.195 4.124 4.320 -0.002 0.000 0.214 25 A C 2.349 179.923 177.584 -0.017 0.000 1.195 25 A CA 2.263 54.316 52.037 0.026 0.000 0.611 25 A CB -1.105 17.916 19.000 0.036 0.000 0.835 25 A HN 0.398 nan 8.150 nan 0.000 0.443 26 T N 0.765 115.304 114.554 -0.024 0.000 2.665 26 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 26 T C 2.118 176.766 174.700 -0.087 0.000 1.035 26 T CA 1.925 64.004 62.100 -0.035 0.000 1.151 26 T CB -0.567 68.291 68.868 -0.016 0.000 0.862 26 T HN 0.622 nan 8.240 nan 0.000 0.438 27 A N 1.120 123.832 122.820 -0.179 0.000 2.019 27 A HA 0.256 4.575 4.320 -0.002 0.000 0.219 27 A C 2.563 179.906 177.584 -0.402 0.000 1.164 27 A CA 1.588 53.429 52.037 -0.326 0.000 0.644 27 A CB -0.834 17.802 19.000 -0.605 0.000 0.805 27 A HN 0.532 nan 8.150 nan 0.000 0.449 28 A N -0.154 122.507 122.820 -0.265 0.000 2.016 28 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 28 A C 2.073 179.609 177.584 -0.079 0.000 1.162 28 A CA 1.411 53.404 52.037 -0.073 0.000 0.662 28 A CB -0.220 18.833 19.000 0.089 0.000 0.812 28 A HN 0.539 nan 8.150 nan 0.000 0.450 29 K N -0.227 120.132 120.400 -0.069 0.000 2.044 29 K HA 0.113 4.432 4.320 -0.002 0.000 0.204 29 K C 1.760 178.326 176.600 -0.056 0.000 1.049 29 K CA 1.020 57.278 56.287 -0.047 0.000 0.945 29 K CB -0.365 32.120 32.500 -0.025 0.000 0.724 29 K HN 0.396 nan 8.250 nan 0.000 0.440 30 L N 1.616 122.812 121.223 -0.045 0.000 2.083 30 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 30 L C 2.668 179.508 176.870 -0.050 0.000 1.083 30 L CA 1.200 56.045 54.840 0.008 0.000 0.752 30 L CB -0.377 41.733 42.059 0.085 0.000 0.899 30 L HN 0.197 nan 8.230 nan 0.000 0.433 31 K N 0.423 120.651 120.400 -0.288 0.000 2.057 31 K HA -0.194 4.124 4.320 -0.002 0.000 0.207 31 K C 2.141 178.531 176.600 -0.350 0.000 1.049 31 K CA 1.438 57.256 56.287 -0.781 0.000 0.931 31 K CB -0.066 31.823 32.500 -1.017 0.000 0.714 31 K HN 0.273 nan 8.250 nan 0.000 0.440 32 A N 0.969 123.675 122.820 -0.190 0.000 1.897 32 A HA -0.044 4.275 4.320 -0.002 0.000 0.215 32 A C 0.426 177.977 177.584 -0.055 0.000 1.181 32 A CA 1.109 53.086 52.037 -0.100 0.000 0.620 32 A CB -0.023 18.940 19.000 -0.060 0.000 0.821 32 A HN 0.362 nan 8.150 nan 0.000 0.443 33 N N 0.482 119.161 118.700 -0.036 0.000 2.690 33 N HA 0.274 5.012 4.740 -0.002 0.000 0.255 33 N C -3.228 172.285 175.510 0.007 0.000 1.195 33 N CA -0.985 52.059 53.050 -0.010 0.000 0.790 33 N CB 1.480 39.963 38.487 -0.007 0.000 1.216 33 N HN 0.265 nan 8.380 nan 0.000 0.528 34 P HA 0.119 nan 4.420 nan 0.000 0.271 34 P C -0.713 176.612 177.300 0.042 0.000 1.218 34 P CA -0.098 63.034 63.100 0.054 0.000 0.780 34 P CB 1.273 33.022 31.700 0.082 0.000 0.901 35 Q N 2.639 122.467 119.800 0.046 0.000 2.798 35 Q HA 0.228 4.566 4.340 -0.002 0.000 0.250 35 Q C -1.654 174.365 176.000 0.032 0.000 1.006 35 Q CA -1.467 54.355 55.803 0.031 0.000 0.759 35 Q CB 1.373 30.125 28.738 0.023 0.000 1.201 35 Q HN 0.376 nan 8.270 nan 0.000 0.486 36 P HA -0.089 nan 4.420 nan 0.000 0.244 36 P C -0.138 177.172 177.300 0.017 0.000 1.211 36 P CA 0.814 63.933 63.100 0.032 0.000 0.760 36 P CB 0.458 32.178 31.700 0.034 0.000 0.961 37 E N -1.385 118.817 120.200 0.004 0.000 2.714 37 E HA 0.092 4.441 4.350 -0.002 0.000 0.219 37 E C 1.289 177.872 176.600 -0.029 0.000 0.979 37 E CA -0.288 56.100 56.400 -0.020 0.000 1.092 37 E CB -0.027 29.656 29.700 -0.027 0.000 1.049 37 E HN -0.047 nan 8.360 nan 0.000 0.487 38 L N 0.452 121.671 121.223 -0.006 0.000 2.042 38 L HA -0.098 4.240 4.340 -0.002 0.000 0.210 38 L C 1.125 177.992 176.870 -0.005 0.000 1.076 38 L CA 1.901 56.740 54.840 -0.001 0.000 0.749 38 L CB 0.079 42.148 42.059 0.016 0.000 0.893 38 L HN 0.187 nan 8.230 nan 0.000 0.432 39 L N -0.122 121.099 121.223 -0.003 0.000 2.984 39 L HA 0.168 4.507 4.340 -0.002 0.000 0.246 39 L C 0.508 177.360 176.870 -0.030 0.000 1.268 39 L CA -0.336 54.506 54.840 0.003 0.000 1.054 39 L CB -0.316 41.757 42.059 0.023 0.000 1.393 39 L HN 0.098 nan 8.230 nan 0.000 0.532 40 K N 0.517 120.855 120.400 -0.102 0.000 2.524 40 K HA -0.073 4.246 4.320 -0.002 0.000 0.279 40 K C 0.373 176.799 176.600 -0.290 0.000 0.993 40 K CA 0.714 56.857 56.287 -0.240 0.000 1.030 40 K CB 0.060 32.327 32.500 -0.389 0.000 0.891 40 K HN 0.345 nan 8.250 nan 0.000 0.488 41 H N -0.462 118.630 119.070 0.038 0.000 3.642 41 H HA -0.188 4.367 4.556 -0.002 0.000 0.185 41 H C -0.508 174.842 175.328 0.036 0.000 0.992 41 H CA 0.918 56.987 56.048 0.035 0.000 1.216 41 H CB -0.851 28.930 29.762 0.032 0.000 1.055 41 H HN 0.474 nan 8.280 nan 0.000 0.351 42 K N 1.154 121.618 120.400 0.108 0.000 2.118 42 K HA 0.530 4.849 4.320 -0.002 0.000 0.264 42 K C -0.395 176.248 176.600 0.071 0.000 1.000 42 K CA -0.325 56.013 56.287 0.086 0.000 0.929 42 K CB 1.644 34.181 32.500 0.062 0.000 1.021 42 K HN -0.020 nan 8.250 nan 0.000 0.463 43 V N 4.582 124.533 119.914 0.062 0.000 2.407 43 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 43 V C -0.513 175.603 176.094 0.037 0.000 1.018 43 V CA -0.900 61.430 62.300 0.050 0.000 0.842 43 V CB 1.149 33.007 31.823 0.059 0.000 0.996 43 V HN 0.574 nan 8.190 nan 0.000 0.426 44 I N 3.504 124.081 120.570 0.012 0.000 2.488 44 I HA 0.698 4.866 4.170 -0.002 0.000 0.299 44 I C 0.525 176.632 176.117 -0.016 0.000 0.984 44 I CA -0.560 60.736 61.300 -0.007 0.000 1.250 44 I CB 1.712 39.694 38.000 -0.031 0.000 1.389 44 I HN 0.656 nan 8.210 nan 0.000 0.488 45 A N 3.443 126.246 122.820 -0.028 0.000 2.288 45 A HA 0.477 4.796 4.320 -0.002 0.000 0.320 45 A C 0.022 177.529 177.584 -0.129 0.000 1.217 45 A CA -0.409 51.600 52.037 -0.048 0.000 0.840 45 A CB 0.857 19.851 19.000 -0.011 0.000 1.179 45 A HN 0.652 nan 8.150 nan 0.000 0.504 46 S N 2.174 117.779 115.700 -0.158 0.000 2.921 46 S HA 0.278 4.746 4.470 -0.002 0.000 0.244 46 S C -0.414 173.970 174.600 -0.361 0.000 1.291 46 S CA -0.456 57.653 58.200 -0.153 0.000 1.010 46 S CB -0.919 62.257 63.200 -0.042 0.000 1.255 46 S HN 0.700 nan 8.310 nan 0.000 0.492 47 C N 5.712 124.661 119.300 -0.585 0.000 2.210 47 C HA 0.378 4.836 4.460 -0.002 0.000 0.377 47 C C -0.049 174.341 174.990 -0.999 0.000 1.037 47 C CA -0.786 57.538 59.018 -1.157 0.000 1.405 47 C CB -2.374 24.922 27.740 -0.740 0.000 1.802 47 C HN 0.730 nan 8.230 nan 0.000 0.495 48 F N 2.677 122.138 119.950 -0.814 0.000 2.377 48 F HA 0.312 4.838 4.527 -0.003 0.000 0.360 48 F C 0.875 176.579 175.800 -0.161 0.000 1.147 48 F CA -0.883 56.925 58.000 -0.320 0.000 1.170 48 F CB 0.054 38.940 39.000 -0.191 0.000 1.339 48 F HN 0.527 nan 8.300 nan 0.000 0.552 49 F N 0.339 120.317 119.950 0.047 0.000 2.699 49 F HA -0.007 4.519 4.527 -0.002 0.000 0.298 49 F C 1.134 176.950 175.800 0.027 0.000 1.154 49 F CA 0.422 58.495 58.000 0.120 0.000 1.457 49 F CB -0.058 38.925 39.000 -0.029 0.000 1.106 49 F HN 0.320 nan 8.300 nan 0.000 0.585 50 E N 0.673 120.986 120.200 0.189 0.000 2.256 50 E HA 0.599 4.948 4.350 -0.002 0.000 0.268 50 E C -1.116 175.616 176.600 0.219 0.000 0.877 50 E CA -0.905 55.580 56.400 0.142 0.000 0.757 50 E CB 1.751 31.503 29.700 0.087 0.000 1.183 50 E HN -0.011 nan 8.360 nan 0.000 0.418 51 A N 2.846 125.765 122.820 0.166 0.000 2.363 51 A HA 0.451 4.770 4.320 -0.002 0.000 0.270 51 A C -0.249 177.424 177.584 0.148 0.000 1.121 51 A CA -0.141 51.989 52.037 0.154 0.000 0.800 51 A CB 0.958 20.008 19.000 0.083 0.000 1.052 51 A HN 0.382 nan 8.150 nan 0.000 0.493 52 S N 1.289 117.067 115.700 0.129 0.000 2.511 52 S HA 0.319 4.787 4.470 -0.002 0.000 0.233 52 S C 0.814 175.391 174.600 -0.038 0.000 1.104 52 S CA 0.119 58.377 58.200 0.097 0.000 1.129 52 S CB 0.126 63.451 63.200 0.208 0.000 1.159 52 S HN 1.211 nan 8.310 nan 0.000 0.451 53 T N 2.017 116.543 114.554 -0.047 0.000 2.904 53 T HA -0.017 4.332 4.350 -0.002 0.000 0.267 53 T C 1.756 176.406 174.700 -0.083 0.000 1.059 53 T CA 0.606 62.642 62.100 -0.107 0.000 1.137 53 T CB -0.258 68.573 68.868 -0.062 0.000 0.879 53 T HN 0.563 nan 8.240 nan 0.000 0.467 54 R N 0.834 121.327 120.500 -0.012 0.000 2.083 54 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 54 R C 2.516 178.843 176.300 0.044 0.000 1.137 54 R CA 1.956 58.070 56.100 0.022 0.000 0.951 54 R CB -0.674 29.661 30.300 0.059 0.000 0.851 54 R HN 0.401 nan 8.270 nan 0.000 0.434 55 T N -0.079 114.534 114.554 0.098 0.000 2.904 55 T HA -0.075 4.273 4.350 -0.002 0.000 0.267 55 T C 1.694 176.487 174.700 0.156 0.000 1.059 55 T CA 0.938 63.174 62.100 0.227 0.000 1.137 55 T CB -0.106 69.007 68.868 0.409 0.000 0.879 55 T HN 0.271 nan 8.240 nan 0.000 0.467 56 R N 0.603 120.948 120.500 -0.259 0.000 2.075 56 R HA 0.069 4.408 4.340 -0.002 0.000 0.232 56 R C 2.270 178.475 176.300 -0.158 0.000 1.126 56 R CA 0.974 56.717 56.100 -0.594 0.000 0.963 56 R CB -0.290 29.395 30.300 -1.024 0.000 0.858 56 R HN 0.347 nan 8.270 nan 0.000 0.435 57 L N -0.019 121.147 121.223 -0.095 0.000 2.141 57 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 57 L C 2.584 179.467 176.870 0.020 0.000 1.094 57 L CA 1.112 55.935 54.840 -0.028 0.000 0.763 57 L CB -0.549 41.493 42.059 -0.028 0.000 0.908 57 L HN 0.286 nan 8.230 nan 0.000 0.437 58 S N 0.006 115.726 115.700 0.032 0.000 2.356 58 S HA -0.166 4.302 4.470 -0.002 0.000 0.223 58 S C 1.933 176.555 174.600 0.035 0.000 1.032 58 S CA 1.291 59.489 58.200 -0.003 0.000 1.005 58 S CB -0.204 62.979 63.200 -0.028 0.000 0.867 58 S HN 0.273 nan 8.310 nan 0.000 0.449 59 F N 1.756 121.705 119.950 -0.001 0.000 2.128 59 F HA 0.095 4.621 4.527 -0.002 0.000 0.295 59 F C 2.578 178.359 175.800 -0.031 0.000 1.100 59 F CA 1.500 59.510 58.000 0.016 0.000 1.260 59 F CB -0.502 38.553 39.000 0.092 0.000 1.009 59 F HN 0.284 nan 8.300 nan 0.000 0.476 60 E N -0.739 119.560 120.200 0.164 0.000 2.077 60 E HA -0.178 4.170 4.350 -0.002 0.000 0.193 60 E C 2.090 178.696 176.600 0.010 0.000 0.989 60 E CA 1.823 58.226 56.400 0.005 0.000 0.800 60 E CB -0.340 29.359 29.700 -0.000 0.000 0.746 60 E HN 0.325 nan 8.360 nan 0.000 0.452 61 T N 0.657 115.259 114.554 0.079 0.000 2.720 61 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 61 T C 2.133 176.856 174.700 0.038 0.000 1.037 61 T CA 1.332 63.484 62.100 0.087 0.000 1.144 61 T CB -0.238 68.646 68.868 0.028 0.000 0.864 61 T HN 0.046 nan 8.240 nan 0.000 0.444 62 S N 1.280 116.983 115.700 0.005 0.000 2.374 62 S HA -0.130 4.339 4.470 -0.002 0.000 0.227 62 S C 2.097 176.707 174.600 0.017 0.000 1.037 62 S CA 1.415 59.609 58.200 -0.009 0.000 1.024 62 S CB -0.427 62.773 63.200 0.001 0.000 0.861 62 S HN 0.435 nan 8.310 nan 0.000 0.456 63 M N 0.344 119.943 119.600 -0.002 0.000 2.067 63 M HA -0.117 4.361 4.480 -0.002 0.000 0.260 63 M C 2.140 178.401 176.300 -0.065 0.000 1.069 63 M CA 1.405 56.667 55.300 -0.064 0.000 1.117 63 M CB -0.598 31.896 32.600 -0.176 0.000 1.334 63 M HN 0.303 nan 8.290 nan 0.000 0.407 64 H N 0.111 119.200 119.070 0.031 0.000 2.423 64 H HA 0.016 4.570 4.556 -0.002 0.000 0.297 64 H C 2.040 177.376 175.328 0.015 0.000 1.075 64 H CA 1.109 57.169 56.048 0.019 0.000 1.342 64 H CB -0.284 29.485 29.762 0.012 0.000 1.395 64 H HN 0.321 nan 8.280 nan 0.000 0.530 65 R N 0.552 121.124 120.500 0.119 0.000 2.285 65 R HA 0.012 4.350 4.340 -0.002 0.000 0.213 65 R C 1.237 177.576 176.300 0.065 0.000 1.068 65 R CA 0.409 56.555 56.100 0.077 0.000 1.004 65 R CB 0.076 30.405 30.300 0.048 0.000 0.873 65 R HN 0.299 nan 8.270 nan 0.000 0.467 66 L N -0.558 120.700 121.223 0.058 0.000 2.857 66 L HA 0.274 4.613 4.340 -0.002 0.000 0.249 66 L C 0.865 177.757 176.870 0.037 0.000 1.172 66 L CA 0.034 54.901 54.840 0.044 0.000 0.980 66 L CB 0.704 42.787 42.059 0.039 0.000 1.299 66 L HN 0.254 nan 8.230 nan 0.000 0.535 67 G N 0.459 109.293 108.800 0.057 0.000 2.143 67 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 67 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 67 G C 0.353 175.287 174.900 0.057 0.000 0.991 67 G CA 0.182 45.315 45.100 0.055 0.000 0.689 67 G HN 0.505 nan 8.290 nan 0.000 0.522 68 A N -0.432 122.419 122.820 0.052 0.000 2.271 68 A HA 0.860 5.178 4.320 -0.002 0.000 0.288 68 A C 0.811 178.428 177.584 0.055 0.000 1.094 68 A CA 0.665 52.723 52.037 0.035 0.000 0.828 68 A CB 0.909 19.912 19.000 0.005 0.000 1.091 68 A HN 0.920 nan 8.150 nan 0.000 0.493 69 S N -1.249 114.483 115.700 0.055 0.000 2.632 69 S HA 0.561 5.030 4.470 -0.002 0.000 0.271 69 S C -0.530 174.078 174.600 0.013 0.000 1.260 69 S CA -0.352 57.891 58.200 0.072 0.000 1.010 69 S CB 0.934 64.180 63.200 0.076 0.000 0.965 69 S HN 0.631 nan 8.310 nan 0.000 0.534 70 V N 3.106 123.041 119.914 0.036 0.000 2.623 70 V HA 0.566 4.684 4.120 -0.002 0.000 0.304 70 V C -0.464 175.643 176.094 0.022 0.000 1.054 70 V CA -0.750 61.540 62.300 -0.016 0.000 0.882 70 V CB 1.516 33.279 31.823 -0.100 0.000 1.002 70 V HN 0.730 nan 8.190 nan 0.000 0.424 71 V N 1.592 121.513 119.914 0.012 0.000 2.864 71 V HA 1.162 5.280 4.120 -0.002 0.000 0.314 71 V C 0.186 176.281 176.094 0.003 0.000 1.073 71 V CA 0.216 62.533 62.300 0.028 0.000 0.956 71 V CB 1.440 33.293 31.823 0.050 0.000 1.023 71 V HN 1.332 nan 8.190 nan 0.000 0.435 72 G N 1.734 110.541 108.800 0.012 0.000 2.392 72 G HA2 0.681 4.640 3.960 -0.002 0.000 0.260 72 G HA3 0.681 4.640 3.960 -0.002 0.000 0.260 72 G C -1.423 173.466 174.900 -0.019 0.000 1.226 72 G CA 0.089 45.121 45.100 -0.112 0.000 0.913 72 G HN 2.072 nan 8.290 nan 0.000 0.483 73 F N -2.097 117.837 119.950 -0.027 0.000 2.858 73 F HA 0.901 5.427 4.527 -0.002 0.000 0.319 73 F C -0.506 175.291 175.800 -0.005 0.000 1.166 73 F CA -0.647 57.332 58.000 -0.035 0.000 0.899 73 F CB 1.166 40.123 39.000 -0.071 0.000 1.332 73 F HN 0.932 nan 8.300 nan 0.000 0.461 74 S N -0.703 115.123 115.700 0.210 0.000 2.704 74 S HA 0.654 5.123 4.470 -0.002 0.000 0.296 74 S C -2.149 172.598 174.600 0.245 0.000 1.138 74 S CA -0.318 57.996 58.200 0.191 0.000 0.875 74 S CB 1.818 65.065 63.200 0.079 0.000 1.151 74 S HN 0.916 nan 8.310 nan 0.000 0.500 75 D N 1.190 121.701 120.400 0.185 0.000 2.823 75 D HA 0.275 4.913 4.640 -0.002 0.000 0.255 75 D C -1.227 175.129 176.300 0.094 0.000 1.257 75 D CA -0.225 53.859 54.000 0.140 0.000 0.803 75 D CB 0.329 41.234 40.800 0.175 0.000 1.384 75 D HN 0.346 nan 8.370 nan 0.000 0.541 76 S N 0.623 116.365 115.700 0.070 0.000 2.499 76 S HA 0.555 5.023 4.470 -0.002 0.000 0.275 76 S C 1.083 175.705 174.600 0.036 0.000 1.257 76 S CA -0.206 58.023 58.200 0.049 0.000 1.050 76 S CB 1.502 64.726 63.200 0.039 0.000 0.937 76 S HN 0.755 nan 8.310 nan 0.000 0.490 77 A N 2.684 125.520 122.820 0.027 0.000 2.500 77 A HA -0.228 4.091 4.320 -0.002 0.000 0.296 77 A C 0.667 178.258 177.584 0.012 0.000 1.469 77 A CA 1.120 53.167 52.037 0.016 0.000 0.793 77 A CB -1.882 17.125 19.000 0.012 0.000 1.042 77 A HN 0.868 nan 8.150 nan 0.000 0.409 78 N N -1.668 117.040 118.700 0.013 0.000 3.680 78 N HA 0.297 5.036 4.740 -0.002 0.000 0.336 78 N C -0.175 175.324 175.510 -0.019 0.000 1.502 78 N CA 0.093 53.145 53.050 0.002 0.000 0.658 78 N CB 0.346 38.841 38.487 0.014 0.000 3.070 78 N HN 0.590 nan 8.380 nan 0.000 0.554 79 T N 0.993 115.523 114.554 -0.039 0.000 2.525 79 T HA -0.086 4.262 4.350 -0.002 0.000 0.239 79 T C 1.122 175.717 174.700 -0.176 0.000 1.047 79 T CA 0.628 62.670 62.100 -0.097 0.000 1.215 79 T CB -0.424 68.386 68.868 -0.097 0.000 1.025 79 T HN 0.496 nan 8.240 nan 0.000 0.487 80 S N 1.646 117.269 115.700 -0.128 0.000 2.763 80 S HA -0.239 4.229 4.470 -0.002 0.000 0.352 80 S C 0.833 175.360 174.600 -0.122 0.000 1.440 80 S CA 1.474 59.605 58.200 -0.115 0.000 1.096 80 S CB -0.750 62.389 63.200 -0.101 0.000 0.986 80 S HN 0.672 nan 8.310 nan 0.000 0.464 81 L N 0.666 121.762 121.223 -0.212 0.000 2.375 81 L HA 0.589 4.928 4.340 -0.002 0.000 0.271 81 L C 1.520 178.432 176.870 0.071 0.000 1.107 81 L CA 1.262 56.041 54.840 -0.102 0.000 0.806 81 L CB 0.276 42.215 42.059 -0.200 0.000 1.146 81 L HN 0.390 nan 8.230 nan 0.000 0.447 82 G N 1.826 110.672 108.800 0.077 0.000 2.189 82 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.267 82 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.267 82 G C 1.409 176.308 174.900 -0.001 0.000 0.975 82 G CA 0.972 46.092 45.100 0.034 0.000 0.644 82 G HN 0.824 nan 8.290 nan 0.000 0.537 83 K N 0.130 120.525 120.400 -0.009 0.000 2.882 83 K HA -0.398 3.921 4.320 -0.002 0.000 0.193 83 K C 0.802 177.391 176.600 -0.018 0.000 0.808 83 K CA 2.977 59.252 56.287 -0.020 0.000 0.927 83 K CB -0.353 32.132 32.500 -0.025 0.000 1.501 83 K HN 1.373 nan 8.250 nan 0.000 0.585 84 K N -2.038 118.349 120.400 -0.022 0.000 2.082 84 K HA -0.097 4.221 4.320 -0.002 0.000 1.036 84 K C -0.129 176.456 176.600 -0.024 0.000 0.850 84 K CA 0.495 56.768 56.287 -0.023 0.000 0.933 84 K CB -1.315 31.174 32.500 -0.018 0.000 3.408 84 K HN 0.755 nan 8.250 nan 0.000 0.125 85 G N 2.753 111.535 108.800 -0.030 0.000 3.151 85 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.197 85 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.197 85 G C -0.477 174.399 174.900 -0.040 0.000 1.682 85 G CA 0.103 45.185 45.100 -0.031 0.000 1.205 85 G HN 0.642 nan 8.290 nan 0.000 0.510 86 E N 3.218 123.395 120.200 -0.038 0.000 2.328 86 E HA 0.488 4.836 4.350 -0.002 0.000 0.265 86 E C 1.012 177.574 176.600 -0.065 0.000 1.057 86 E CA 0.655 57.028 56.400 -0.046 0.000 0.916 86 E CB 0.164 29.844 29.700 -0.034 0.000 0.993 86 E HN 0.682 nan 8.360 nan 0.000 0.446 87 T N 2.254 116.750 114.554 -0.096 0.000 2.813 87 T HA 0.073 4.422 4.350 -0.002 0.000 0.297 87 T C 1.168 175.768 174.700 -0.167 0.000 1.036 87 T CA -0.605 61.413 62.100 -0.138 0.000 1.044 87 T CB 0.769 69.525 68.868 -0.186 0.000 0.993 87 T HN 0.500 nan 8.240 nan 0.000 0.535 88 L N 1.780 122.879 121.223 -0.206 0.000 2.056 88 L HA 0.119 4.457 4.340 -0.002 0.000 0.207 88 L C 2.742 179.439 176.870 -0.289 0.000 1.078 88 L CA 2.239 56.939 54.840 -0.234 0.000 0.749 88 L CB -1.577 40.299 42.059 -0.305 0.000 0.901 88 L HN 0.926 nan 8.230 nan 0.000 0.433 89 A N -0.802 121.724 122.820 -0.490 0.000 1.997 89 A HA -0.265 4.054 4.320 -0.002 0.000 0.221 89 A C 1.931 179.162 177.584 -0.587 0.000 1.172 89 A CA 2.221 53.677 52.037 -0.968 0.000 0.645 89 A CB -0.798 17.237 19.000 -1.608 0.000 0.813 89 A HN 0.571 nan 8.150 nan 0.000 0.454 90 D N -1.643 118.557 120.400 -0.334 0.000 2.305 90 D HA 0.016 4.655 4.640 -0.002 0.000 0.206 90 D C 1.965 178.199 176.300 -0.110 0.000 0.974 90 D CA 1.283 55.173 54.000 -0.183 0.000 0.871 90 D CB -0.304 40.416 40.800 -0.132 0.000 0.947 90 D HN 0.387 nan 8.370 nan 0.000 0.516 91 T N 1.388 115.892 114.554 -0.084 0.000 2.701 91 T HA -0.084 4.265 4.350 -0.002 0.000 0.263 91 T C 1.963 176.661 174.700 -0.003 0.000 1.040 91 T CA 0.515 62.615 62.100 0.000 0.000 1.147 91 T CB 0.055 68.978 68.868 0.093 0.000 0.865 91 T HN 0.054 nan 8.240 nan 0.000 0.426 92 I N 1.790 122.356 120.570 -0.006 0.000 2.142 92 I HA -0.125 4.044 4.170 -0.002 0.000 0.240 92 I C 2.682 178.794 176.117 -0.008 0.000 1.078 92 I CA 1.267 62.578 61.300 0.019 0.000 1.343 92 I CB -1.629 36.397 38.000 0.044 0.000 1.046 92 I HN 0.185 nan 8.210 nan 0.000 0.405 93 S N 0.695 116.393 115.700 -0.004 0.000 2.392 93 S HA -0.163 4.306 4.470 -0.002 0.000 0.232 93 S C 2.184 176.741 174.600 -0.072 0.000 1.041 93 S CA 1.440 59.648 58.200 0.012 0.000 1.026 93 S CB -0.430 62.784 63.200 0.023 0.000 0.845 93 S HN 0.287 nan 8.310 nan 0.000 0.465 94 V N 1.166 121.000 119.914 -0.133 0.000 2.379 94 V HA 0.011 4.130 4.120 -0.002 0.000 0.243 94 V C 1.997 177.760 176.094 -0.552 0.000 1.035 94 V CA 1.151 63.290 62.300 -0.268 0.000 1.035 94 V CB -0.429 31.272 31.823 -0.204 0.000 0.673 94 V HN 0.430 nan 8.190 nan 0.000 0.457 95 I N 1.165 121.489 120.570 -0.410 0.000 2.394 95 I HA -0.167 4.001 4.170 -0.002 0.000 0.251 95 I C 2.309 178.276 176.117 -0.250 0.000 1.136 95 I CA 1.596 62.638 61.300 -0.430 0.000 1.425 95 I CB -0.257 37.700 38.000 -0.072 0.000 1.079 95 I HN 0.433 nan 8.210 nan 0.000 0.425 96 S N -0.648 114.976 115.700 -0.127 0.000 2.603 96 S HA -0.078 4.391 4.470 -0.002 0.000 0.229 96 S C 1.639 176.222 174.600 -0.027 0.000 0.972 96 S CA 0.926 59.105 58.200 -0.035 0.000 0.935 96 S CB -0.902 62.304 63.200 0.010 0.000 0.769 96 S HN 0.578 nan 8.310 nan 0.000 0.536 97 T N -2.622 111.877 114.554 -0.093 0.000 3.044 97 T HA 0.211 4.559 4.350 -0.002 0.000 0.250 97 T C 1.139 175.944 174.700 0.175 0.000 1.081 97 T CA -0.116 61.994 62.100 0.017 0.000 1.040 97 T CB -0.370 68.508 68.868 0.016 0.000 0.962 97 T HN 0.404 nan 8.240 nan 0.000 0.506 98 Y N 2.259 122.582 120.300 0.039 0.000 2.396 98 Y HA 0.450 4.999 4.550 -0.002 0.000 0.292 98 Y C 1.469 177.389 175.900 0.033 0.000 1.128 98 Y CA -1.090 57.032 58.100 0.035 0.000 1.194 98 Y CB -0.635 37.848 38.460 0.039 0.000 1.124 98 Y HN 0.264 nan 8.280 nan 0.000 0.543 99 V N -2.169 117.867 119.914 0.203 0.000 3.177 99 V HA 0.481 4.599 4.120 -0.002 0.000 0.319 99 V C 0.305 176.447 176.094 0.079 0.000 1.125 99 V CA -0.730 61.645 62.300 0.124 0.000 1.029 99 V CB 1.943 33.830 31.823 0.106 0.000 1.119 99 V HN -0.002 nan 8.190 nan 0.000 0.452 100 D N 0.618 121.054 120.400 0.061 0.000 2.392 100 D HA 0.507 5.145 4.640 -0.002 0.000 0.206 100 D C 0.541 176.856 176.300 0.026 0.000 1.046 100 D CA 1.389 55.415 54.000 0.044 0.000 0.865 100 D CB 1.309 42.138 40.800 0.048 0.000 0.969 100 D HN 0.965 nan 8.370 nan 0.000 0.509 101 A N 0.210 123.044 122.820 0.024 0.000 2.612 101 A HA 0.669 4.988 4.320 -0.002 0.000 0.293 101 A C -1.654 175.932 177.584 0.003 0.000 1.075 101 A CA -0.591 51.453 52.037 0.011 0.000 0.680 101 A CB 1.247 20.251 19.000 0.007 0.000 1.279 101 A HN 0.003 nan 8.150 nan 0.000 0.411 102 I N 1.264 121.832 120.570 -0.004 0.000 2.478 102 I HA 0.401 4.570 4.170 -0.002 0.000 0.287 102 I C -0.908 175.160 176.117 -0.082 0.000 1.042 102 I CA -0.890 60.390 61.300 -0.033 0.000 1.067 102 I CB 2.007 40.011 38.000 0.006 0.000 1.233 102 I HN 0.346 nan 8.210 nan 0.000 0.431 103 V N 7.478 127.281 119.914 -0.185 0.000 2.407 103 V HA 0.530 4.649 4.120 -0.002 0.000 0.278 103 V C 0.053 175.927 176.094 -0.366 0.000 1.037 103 V CA -0.385 61.717 62.300 -0.330 0.000 0.900 103 V CB 1.521 32.971 31.823 -0.622 0.000 0.983 103 V HN 0.752 nan 8.190 nan 0.000 0.459 104 M N 4.718 124.127 119.600 -0.318 0.000 2.446 104 M HA 0.726 5.204 4.480 -0.002 0.000 0.294 104 M C -1.020 175.070 176.300 -0.350 0.000 1.158 104 M CA -0.778 54.329 55.300 -0.322 0.000 0.899 104 M CB 2.496 35.084 32.600 -0.020 0.000 1.687 104 M HN 0.505 nan 8.290 nan 0.000 0.455 105 R N 1.918 122.135 120.500 -0.471 0.000 2.480 105 R HA 0.586 4.925 4.340 -0.002 0.000 0.306 105 R C -2.053 174.269 176.300 0.036 0.000 0.958 105 R CA -0.384 55.555 56.100 -0.269 0.000 0.861 105 R CB 1.564 31.611 30.300 -0.423 0.000 1.171 105 R HN 1.038 nan 8.270 nan 0.000 0.445 106 H N 3.983 123.044 119.070 -0.016 0.000 2.821 106 H HA 0.384 4.938 4.556 -0.002 0.000 0.373 106 H C -1.876 173.448 175.328 -0.006 0.000 1.165 106 H CA -2.024 54.036 56.048 0.021 0.000 1.154 106 H CB 2.641 32.344 29.762 -0.097 0.000 1.765 106 H HN 0.393 nan 8.280 nan 0.000 0.549 107 P HA -0.052 nan 4.420 nan 0.000 0.237 107 P C -0.470 176.923 177.300 0.156 0.000 1.178 107 P CA 0.765 63.898 63.100 0.055 0.000 0.766 107 P CB 0.635 32.314 31.700 -0.034 0.000 0.876 108 Q N -0.078 119.932 119.800 0.351 0.000 2.345 108 Q HA 0.325 4.663 4.340 -0.002 0.000 0.268 108 Q C -0.591 175.431 176.000 0.036 0.000 1.054 108 Q CA -0.790 55.098 55.803 0.142 0.000 0.835 108 Q CB 1.856 30.664 28.738 0.118 0.000 1.339 108 Q HN -0.055 nan 8.270 nan 0.000 0.447 109 E N -0.233 119.971 120.200 0.006 0.000 2.354 109 E HA 0.350 4.699 4.350 -0.002 0.000 0.269 109 E C 0.554 177.124 176.600 -0.051 0.000 1.036 109 E CA 0.894 57.288 56.400 -0.010 0.000 0.876 109 E CB 0.749 30.452 29.700 0.005 0.000 1.009 109 E HN 0.819 nan 8.360 nan 0.000 0.416 110 G N 1.851 110.619 108.800 -0.054 0.000 2.162 110 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.260 110 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.260 110 G C 1.070 175.897 174.900 -0.123 0.000 0.976 110 G CA 0.569 45.627 45.100 -0.071 0.000 0.655 110 G HN 0.651 nan 8.290 nan 0.000 0.533 111 A N 0.095 122.798 122.820 -0.195 0.000 1.933 111 A HA 0.351 4.670 4.320 -0.002 0.000 0.218 111 A C 2.800 180.257 177.584 -0.212 0.000 1.175 111 A CA 2.585 54.418 52.037 -0.341 0.000 0.628 111 A CB -0.737 17.864 19.000 -0.665 0.000 0.814 111 A HN 1.793 nan 8.150 nan 0.000 0.444 112 A N -0.565 122.180 122.820 -0.125 0.000 1.968 112 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 112 A C 2.190 179.726 177.584 -0.079 0.000 1.169 112 A CA 1.614 53.606 52.037 -0.075 0.000 0.638 112 A CB -0.385 18.595 19.000 -0.033 0.000 0.812 112 A HN 0.525 nan 8.150 nan 0.000 0.446 113 R N -0.655 119.799 120.500 -0.078 0.000 2.090 113 R HA 0.008 4.347 4.340 -0.002 0.000 0.228 113 R C 2.013 178.266 176.300 -0.079 0.000 1.110 113 R CA 1.233 57.282 56.100 -0.085 0.000 0.973 113 R CB -0.415 29.847 30.300 -0.064 0.000 0.869 113 R HN 0.508 nan 8.270 nan 0.000 0.440 114 L N 0.271 121.461 121.223 -0.055 0.000 1.989 114 L HA -0.166 4.173 4.340 -0.002 0.000 0.211 114 L C 2.324 179.260 176.870 0.110 0.000 1.071 114 L CA 2.003 56.860 54.840 0.027 0.000 0.749 114 L CB -0.568 41.481 42.059 -0.016 0.000 0.890 114 L HN 0.302 nan 8.230 nan 0.000 0.431 115 A N -0.999 121.842 122.820 0.035 0.000 1.896 115 A HA -0.360 3.959 4.320 -0.002 0.000 0.220 115 A C 2.267 179.855 177.584 0.008 0.000 1.206 115 A CA 2.905 54.979 52.037 0.061 0.000 0.647 115 A CB -1.559 17.438 19.000 -0.004 0.000 0.828 115 A HN 0.550 nan 8.150 nan 0.000 0.455 116 T N -0.210 114.244 114.554 -0.167 0.000 2.718 116 T HA -0.244 4.105 4.350 -0.002 0.000 0.266 116 T C 1.544 176.078 174.700 -0.277 0.000 1.033 116 T CA 2.146 63.997 62.100 -0.416 0.000 1.151 116 T CB -0.404 68.174 68.868 -0.483 0.000 0.853 116 T HN 0.741 nan 8.240 nan 0.000 0.466 117 E N -0.927 119.127 120.200 -0.243 0.000 2.481 117 E HA 0.068 4.417 4.350 -0.002 0.000 0.195 117 E C 0.874 177.051 176.600 -0.705 0.000 1.047 117 E CA 0.473 56.593 56.400 -0.467 0.000 0.867 117 E CB 0.109 29.443 29.700 -0.611 0.000 0.858 117 E HN 0.551 nan 8.360 nan 0.000 0.513 118 F N -1.184 118.724 119.950 -0.070 0.000 2.767 118 F HA 0.096 4.621 4.527 -0.002 0.000 0.323 118 F C 1.810 177.590 175.800 -0.034 0.000 1.091 118 F CA -0.079 57.892 58.000 -0.049 0.000 1.192 118 F CB 0.678 39.645 39.000 -0.055 0.000 1.056 118 F HN -0.082 nan 8.300 nan 0.000 0.571 119 S N -0.910 114.841 115.700 0.086 0.000 2.593 119 S HA 0.470 4.939 4.470 -0.002 0.000 0.217 119 S C 1.580 176.221 174.600 0.068 0.000 0.966 119 S CA 0.324 58.575 58.200 0.084 0.000 0.914 119 S CB -0.522 62.740 63.200 0.103 0.000 0.776 119 S HN 0.550 nan 8.310 nan 0.000 0.523 120 G N 3.096 111.923 108.800 0.044 0.000 2.557 120 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.292 120 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.292 120 G C 0.309 175.232 174.900 0.039 0.000 1.162 120 G CA 0.342 45.460 45.100 0.030 0.000 0.964 120 G HN 0.560 nan 8.290 nan 0.000 0.541 121 N N 0.084 118.797 118.700 0.022 0.000 2.251 121 N HA 0.392 5.131 4.740 -0.002 0.000 0.217 121 N C -0.129 175.366 175.510 -0.024 0.000 1.124 121 N CA -0.112 52.934 53.050 -0.006 0.000 0.843 121 N CB 1.170 39.644 38.487 -0.022 0.000 1.024 121 N HN 0.345 nan 8.380 nan 0.000 0.501 122 V N 2.813 122.742 119.914 0.024 0.000 2.455 122 V HA 0.204 4.322 4.120 -0.002 0.000 0.273 122 V C -2.059 174.059 176.094 0.040 0.000 1.045 122 V CA -1.630 60.681 62.300 0.018 0.000 0.976 122 V CB 0.856 32.704 31.823 0.042 0.000 0.993 122 V HN -0.008 nan 8.190 nan 0.000 0.475 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C -0.705 176.659 177.300 0.106 0.000 1.216 123 P CA 0.092 63.126 63.100 -0.110 0.000 0.771 123 P CB 0.904 32.496 31.700 -0.179 0.000 0.864 124 V N 3.889 124.002 119.914 0.332 0.000 2.495 124 V HA 0.599 4.718 4.120 -0.002 0.000 0.298 124 V C -1.321 174.856 176.094 0.138 0.000 1.031 124 V CA -0.829 61.575 62.300 0.173 0.000 0.871 124 V CB 1.114 33.000 31.823 0.105 0.000 0.988 124 V HN 0.178 nan 8.190 nan 0.000 0.432 125 L N 5.140 126.403 121.223 0.067 0.000 2.305 125 L HA 0.544 4.882 4.340 -0.002 0.000 0.284 125 L C 0.097 176.999 176.870 0.053 0.000 1.013 125 L CA -0.305 54.589 54.840 0.090 0.000 0.819 125 L CB 1.495 43.630 42.059 0.126 0.000 1.227 125 L HN 0.763 nan 8.230 nan 0.000 0.417 126 N N 2.010 120.768 118.700 0.096 0.000 2.442 126 N HA 0.334 5.072 4.740 -0.002 0.000 0.265 126 N C 0.373 175.976 175.510 0.155 0.000 1.138 126 N CA 0.145 53.241 53.050 0.077 0.000 0.956 126 N CB 1.683 40.220 38.487 0.084 0.000 1.067 126 N HN 0.722 nan 8.380 nan 0.000 0.474 127 A N 2.257 125.110 122.820 0.055 0.000 2.387 127 A HA 0.532 4.850 4.320 -0.002 0.000 0.234 127 A C 0.610 178.121 177.584 -0.122 0.000 1.253 127 A CA 0.371 52.503 52.037 0.158 0.000 0.894 127 A CB -0.515 18.510 19.000 0.041 0.000 0.963 127 A HN 0.832 nan 8.150 nan 0.000 0.508 128 G N 0.625 109.346 108.800 -0.131 0.000 2.326 128 G HA2 0.402 4.360 3.960 -0.002 0.000 0.299 128 G HA3 0.402 4.360 3.960 -0.002 0.000 0.299 128 G C -1.932 172.934 174.900 -0.057 0.000 1.643 128 G CA -0.186 44.792 45.100 -0.203 0.000 0.916 128 G HN 0.482 nan 8.290 nan 0.000 0.700 129 D N 1.235 121.630 120.400 -0.008 0.000 2.330 129 D HA 0.595 5.234 4.640 -0.002 0.000 0.249 129 D C 1.065 177.388 176.300 0.037 0.000 1.306 129 D CA 0.613 54.627 54.000 0.023 0.000 0.956 129 D CB 0.638 41.440 40.800 0.002 0.000 1.261 129 D HN 1.949 nan 8.370 nan 0.000 0.544 130 G N 2.571 111.400 108.800 0.050 0.000 2.574 130 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.286 130 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.286 130 G C 0.658 175.590 174.900 0.053 0.000 1.212 130 G CA 0.559 45.690 45.100 0.052 0.000 0.979 130 G HN 1.262 nan 8.290 nan 0.000 0.557 131 S N 0.729 116.468 115.700 0.066 0.000 2.618 131 S HA 0.296 4.765 4.470 -0.002 0.000 0.242 131 S C 1.107 175.775 174.600 0.112 0.000 0.972 131 S CA 0.904 59.160 58.200 0.093 0.000 1.004 131 S CB 0.442 63.711 63.200 0.115 0.000 0.778 131 S HN 0.871 nan 8.310 nan 0.000 0.459 132 N N 1.397 120.151 118.700 0.090 0.000 2.426 132 N HA 0.108 4.846 4.740 -0.002 0.000 0.205 132 N C 0.041 175.624 175.510 0.120 0.000 1.040 132 N CA 0.943 54.051 53.050 0.096 0.000 0.990 132 N CB 0.207 38.727 38.487 0.055 0.000 1.215 132 N HN 0.252 nan 8.380 nan 0.000 0.491 133 Q N -0.848 119.017 119.800 0.108 0.000 2.421 133 Q HA 0.259 4.598 4.340 -0.002 0.000 0.280 133 Q C -1.417 174.698 176.000 0.191 0.000 1.085 133 Q CA -0.473 55.415 55.803 0.142 0.000 0.807 133 Q CB 1.787 30.595 28.738 0.117 0.000 1.405 133 Q HN 0.497 nan 8.270 nan 0.000 0.419 134 H N 1.889 121.022 119.070 0.106 0.000 2.696 134 H HA 0.214 4.768 4.556 -0.002 0.000 0.221 134 H C -2.042 173.359 175.328 0.122 0.000 1.399 134 H CA -1.763 54.359 56.048 0.123 0.000 1.408 134 H CB 0.696 30.535 29.762 0.127 0.000 1.853 134 H HN 0.271 nan 8.280 nan 0.000 0.546 135 P HA -0.159 nan 4.420 nan 0.000 0.217 135 P C 1.272 178.637 177.300 0.108 0.000 1.148 135 P CA 1.620 64.810 63.100 0.150 0.000 0.828 135 P CB 0.097 31.885 31.700 0.146 0.000 0.783 136 T N -3.993 110.636 114.554 0.124 0.000 3.085 136 T HA -0.059 4.289 4.350 -0.002 0.000 0.263 136 T C 1.999 176.648 174.700 -0.086 0.000 1.127 136 T CA 0.655 62.771 62.100 0.027 0.000 1.103 136 T CB -0.420 68.468 68.868 0.033 0.000 0.921 136 T HN 0.035 nan 8.240 nan 0.000 0.510 137 Q N 1.668 121.330 119.800 -0.230 0.000 2.096 137 Q HA 0.022 4.360 4.340 -0.002 0.000 0.197 137 Q C 2.276 178.254 176.000 -0.036 0.000 0.964 137 Q CA 1.807 57.471 55.803 -0.230 0.000 0.838 137 Q CB -0.868 27.580 28.738 -0.483 0.000 0.906 137 Q HN 0.508 nan 8.270 nan 0.000 0.444 138 T N 1.194 115.744 114.554 -0.006 0.000 2.746 138 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 138 T C 1.702 176.445 174.700 0.072 0.000 1.039 138 T CA 1.380 63.507 62.100 0.046 0.000 1.142 138 T CB -0.279 68.626 68.868 0.063 0.000 0.866 138 T HN 0.218 nan 8.240 nan 0.000 0.444 139 L N 0.898 122.165 121.223 0.073 0.000 2.079 139 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 139 L C 2.429 179.382 176.870 0.139 0.000 1.081 139 L CA 1.109 56.008 54.840 0.099 0.000 0.752 139 L CB -0.775 41.330 42.059 0.076 0.000 0.896 139 L HN 0.338 nan 8.230 nan 0.000 0.433 140 L N -3.581 117.714 121.223 0.119 0.000 2.240 140 L HA 0.015 4.354 4.340 -0.002 0.000 0.211 140 L C 1.795 178.783 176.870 0.196 0.000 1.106 140 L CA 1.358 56.316 54.840 0.197 0.000 0.793 140 L CB -0.779 41.363 42.059 0.138 0.000 0.927 140 L HN 0.003 nan 8.230 nan 0.000 0.446 141 D N 0.859 121.349 120.400 0.151 0.000 2.097 141 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 141 D C 2.368 178.733 176.300 0.108 0.000 0.984 141 D CA 1.576 55.671 54.000 0.158 0.000 0.826 141 D CB -0.195 40.686 40.800 0.135 0.000 0.973 141 D HN 0.385 nan 8.370 nan 0.000 0.460 142 L N 0.053 121.330 121.223 0.090 0.000 2.012 142 L HA -0.191 4.147 4.340 -0.002 0.000 0.210 142 L C 2.441 179.356 176.870 0.075 0.000 1.073 142 L CA 0.852 55.721 54.840 0.048 0.000 0.748 142 L CB -0.448 41.645 42.059 0.056 0.000 0.891 142 L HN -0.021 nan 8.230 nan 0.000 0.431 143 F N 1.128 121.099 119.950 0.035 0.000 2.091 143 F HA -0.274 4.252 4.527 -0.002 0.000 0.299 143 F C 2.539 178.382 175.800 0.072 0.000 1.103 143 F CA 2.138 60.169 58.000 0.051 0.000 1.228 143 F CB -0.819 38.232 39.000 0.085 0.000 0.984 143 F HN 0.001 nan 8.300 nan 0.000 0.477 144 T N 1.173 115.638 114.554 -0.148 0.000 2.788 144 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 144 T C 2.210 176.841 174.700 -0.115 0.000 1.044 144 T CA 1.768 63.796 62.100 -0.120 0.000 1.139 144 T CB -0.400 68.538 68.868 0.116 0.000 0.867 144 T HN 0.276 nan 8.240 nan 0.000 0.454 145 I N 0.786 121.314 120.570 -0.069 0.000 2.252 145 I HA -0.164 4.004 4.170 -0.002 0.000 0.245 145 I C 2.820 178.854 176.117 -0.139 0.000 1.102 145 I CA 1.218 62.464 61.300 -0.089 0.000 1.385 145 I CB -0.355 37.611 38.000 -0.056 0.000 1.064 145 I HN 0.254 nan 8.210 nan 0.000 0.414 146 Q N 0.942 120.656 119.800 -0.142 0.000 2.079 146 Q HA -0.263 4.075 4.340 -0.002 0.000 0.200 146 Q C 2.187 178.097 176.000 -0.150 0.000 0.974 146 Q CA 1.694 57.418 55.803 -0.132 0.000 0.840 146 Q CB 0.012 28.708 28.738 -0.069 0.000 0.898 146 Q HN 0.486 nan 8.270 nan 0.000 0.430 147 E N -0.657 119.400 120.200 -0.237 0.000 2.152 147 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 147 E C 1.674 178.149 176.600 -0.209 0.000 0.983 147 E CA 1.633 57.888 56.400 -0.242 0.000 0.818 147 E CB 0.120 29.553 29.700 -0.444 0.000 0.758 147 E HN 0.536 nan 8.360 nan 0.000 0.467 148 T N -1.571 112.828 114.554 -0.259 0.000 2.976 148 T HA -0.001 4.348 4.350 -0.002 0.000 0.257 148 T C 1.764 176.315 174.700 -0.248 0.000 1.051 148 T CA 0.279 62.173 62.100 -0.343 0.000 1.141 148 T CB 0.097 68.643 68.868 -0.536 0.000 0.881 148 T HN 0.017 nan 8.240 nan 0.000 0.461 149 Q N 0.782 120.466 119.800 -0.193 0.000 2.376 149 Q HA 0.304 4.642 4.340 -0.002 0.000 0.206 149 Q C 2.087 178.014 176.000 -0.121 0.000 0.921 149 Q CA 0.995 56.709 55.803 -0.148 0.000 0.911 149 Q CB 0.027 28.686 28.738 -0.131 0.000 1.032 149 Q HN 0.768 nan 8.270 nan 0.000 0.510 150 G N 1.930 110.661 108.800 -0.114 0.000 2.241 150 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 150 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 150 G C 0.330 175.183 174.900 -0.078 0.000 0.998 150 G CA 0.389 45.438 45.100 -0.086 0.000 0.621 150 G HN 0.437 nan 8.290 nan 0.000 0.519 151 R N -1.324 119.117 120.500 -0.099 0.000 2.752 151 R HA 0.775 5.114 4.340 -0.002 0.000 0.271 151 R C -0.205 175.996 176.300 -0.164 0.000 1.026 151 R CA -1.050 54.987 56.100 -0.105 0.000 0.901 151 R CB 0.414 30.666 30.300 -0.081 0.000 1.243 151 R HN 0.162 nan 8.270 nan 0.000 0.463 152 L N 0.354 121.436 121.223 -0.236 0.000 2.910 152 L HA 0.392 4.730 4.340 -0.002 0.000 0.252 152 L C -0.781 175.948 176.870 -0.234 0.000 1.195 152 L CA -0.046 54.554 54.840 -0.400 0.000 1.003 152 L CB 0.215 41.672 42.059 -1.003 0.000 1.328 152 L HN 0.578 nan 8.230 nan 0.000 0.540 153 D N -0.212 120.135 120.400 -0.089 0.000 2.601 153 D HA 0.251 4.889 4.640 -0.002 0.000 0.230 153 D C -0.291 175.966 176.300 -0.072 0.000 1.106 153 D CA -0.611 53.389 54.000 -0.001 0.000 0.873 153 D CB 1.501 42.329 40.800 0.047 0.000 1.515 153 D HN -0.082 nan 8.370 nan 0.000 0.468 154 N N 0.593 119.237 118.700 -0.092 0.000 2.740 154 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 154 N C -0.758 174.616 175.510 -0.227 0.000 1.062 154 N CA 0.654 53.611 53.050 -0.155 0.000 0.704 154 N CB -1.209 37.199 38.487 -0.131 0.000 0.968 154 N HN 0.447 nan 8.380 nan 0.000 0.547 155 L N 0.120 121.213 121.223 -0.217 0.000 2.334 155 L HA 0.374 4.713 4.340 -0.002 0.000 0.272 155 L C 0.585 177.353 176.870 -0.169 0.000 1.020 155 L CA -0.667 54.053 54.840 -0.200 0.000 0.812 155 L CB 1.230 43.209 42.059 -0.134 0.000 1.264 155 L HN 0.144 nan 8.230 nan 0.000 0.439 156 H N 1.459 120.482 119.070 -0.078 0.000 2.690 156 H HA 0.364 4.918 4.556 -0.003 0.000 0.280 156 H C -0.918 174.452 175.328 0.070 0.000 1.138 156 H CA -0.713 55.343 56.048 0.013 0.000 1.241 156 H CB 1.156 30.999 29.762 0.135 0.000 1.394 156 H HN 0.168 nan 8.280 nan 0.000 0.489 157 V N 2.871 122.872 119.914 0.144 0.000 2.370 157 V HA 0.445 4.563 4.120 -0.002 0.000 0.279 157 V C 0.243 176.515 176.094 0.298 0.000 1.029 157 V CA -0.691 61.719 62.300 0.184 0.000 0.870 157 V CB 1.198 33.122 31.823 0.167 0.000 0.984 157 V HN 0.803 nan 8.190 nan 0.000 0.451 158 A N 6.722 129.689 122.820 0.246 0.000 2.290 158 A HA 0.843 5.161 4.320 -0.002 0.000 0.310 158 A C -0.390 177.331 177.584 0.229 0.000 1.202 158 A CA -0.493 51.681 52.037 0.228 0.000 0.837 158 A CB 0.614 19.649 19.000 0.059 0.000 1.139 158 A HN 0.824 nan 8.150 nan 0.000 0.509 159 M N 2.844 122.607 119.600 0.271 0.000 2.294 159 M HA 0.507 4.986 4.480 -0.002 0.000 0.335 159 M C -1.232 175.207 176.300 0.232 0.000 1.079 159 M CA -0.411 55.069 55.300 0.299 0.000 0.982 159 M CB 2.005 34.832 32.600 0.379 0.000 1.651 159 M HN 0.412 nan 8.290 nan 0.000 0.437 160 V N 2.440 122.442 119.914 0.146 0.000 2.709 160 V HA 0.960 5.079 4.120 -0.002 0.000 0.308 160 V C 0.295 176.405 176.094 0.026 0.000 1.062 160 V CA -0.013 62.316 62.300 0.049 0.000 0.901 160 V CB 1.476 33.303 31.823 0.006 0.000 1.003 160 V HN 1.114 nan 8.190 nan 0.000 0.425 161 G N 3.921 112.731 108.800 0.017 0.000 2.390 161 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.202 161 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.202 161 G C -0.815 174.106 174.900 0.035 0.000 1.210 161 G CA 0.093 45.216 45.100 0.039 0.000 1.271 161 G HN 0.771 nan 8.290 nan 0.000 0.543 162 D N 1.973 122.386 120.400 0.022 0.000 2.500 162 D HA 0.528 5.167 4.640 -0.002 0.000 0.219 162 D C 1.784 178.072 176.300 -0.020 0.000 1.137 162 D CA -0.319 53.694 54.000 0.022 0.000 0.946 162 D CB -0.058 40.784 40.800 0.070 0.000 1.022 162 D HN 0.365 nan 8.370 nan 0.000 0.518 163 L N 2.398 123.588 121.223 -0.056 0.000 2.341 163 L HA 0.060 4.399 4.340 -0.002 0.000 0.214 163 L C 2.287 179.110 176.870 -0.079 0.000 1.115 163 L CA 0.303 55.089 54.840 -0.089 0.000 0.820 163 L CB -0.098 41.861 42.059 -0.167 0.000 0.944 163 L HN 0.297 nan 8.230 nan 0.000 0.452 164 K N 0.136 120.426 120.400 -0.183 0.000 2.155 164 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 164 K C 1.244 177.640 176.600 -0.341 0.000 1.052 164 K CA 1.429 57.511 56.287 -0.342 0.000 0.948 164 K CB 0.199 32.310 32.500 -0.647 0.000 0.728 164 K HN 0.234 nan 8.250 nan 0.000 0.448 165 Y N -1.113 119.200 120.300 0.022 0.000 2.471 165 Y HA 0.291 4.840 4.550 -0.002 0.000 0.249 165 Y C 0.765 176.560 175.900 -0.174 0.000 1.116 165 Y CA -0.451 57.633 58.100 -0.026 0.000 1.240 165 Y CB 0.471 38.938 38.460 0.012 0.000 1.251 165 Y HN -0.071 nan 8.280 nan 0.000 0.527 166 G N 2.787 111.516 108.800 -0.118 0.000 2.327 166 G HA2 0.040 3.999 3.960 -0.002 0.000 0.278 166 G HA3 0.040 3.999 3.960 -0.002 0.000 0.278 166 G C 1.267 175.938 174.900 -0.382 0.000 1.145 166 G CA -0.261 44.751 45.100 -0.148 0.000 1.097 166 G HN 0.401 nan 8.290 nan 0.000 0.430 167 R N 1.645 122.036 120.500 -0.181 0.000 2.096 167 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 167 R C 2.038 178.327 176.300 -0.019 0.000 1.127 167 R CA 2.092 58.126 56.100 -0.110 0.000 0.968 167 R CB -1.155 29.187 30.300 0.069 0.000 0.861 167 R HN 0.532 nan 8.270 nan 0.000 0.440 168 T N -0.106 114.479 114.554 0.052 0.000 2.821 168 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 168 T C 2.186 176.918 174.700 0.054 0.000 1.046 168 T CA 1.424 63.589 62.100 0.108 0.000 1.139 168 T CB -0.732 68.257 68.868 0.202 0.000 0.871 168 T HN 0.236 nan 8.240 nan 0.000 0.454 169 V N -0.144 119.785 119.914 0.025 0.000 2.626 169 V HA -0.132 3.987 4.120 -0.002 0.000 0.252 169 V C 2.335 178.441 176.094 0.019 0.000 1.067 169 V CA 1.575 63.875 62.300 -0.001 0.000 1.081 169 V CB -1.481 30.364 31.823 0.036 0.000 0.686 169 V HN 0.636 nan 8.190 nan 0.000 0.468 170 H N 1.026 120.051 119.070 -0.075 0.000 2.326 170 H HA -0.057 4.498 4.556 -0.003 0.000 0.301 170 H C 2.668 177.962 175.328 -0.056 0.000 1.081 170 H CA 1.314 57.294 56.048 -0.113 0.000 1.334 170 H CB -0.020 29.715 29.762 -0.044 0.000 1.385 170 H HN 0.490 nan 8.280 nan 0.000 0.504 171 S N 1.047 116.825 115.700 0.129 0.000 2.356 171 S HA -0.133 4.336 4.470 -0.002 0.000 0.223 171 S C 2.116 176.741 174.600 0.042 0.000 1.032 171 S CA 0.812 59.067 58.200 0.092 0.000 1.005 171 S CB -0.318 62.942 63.200 0.101 0.000 0.867 171 S HN 0.136 nan 8.310 nan 0.000 0.449 172 L N 1.806 123.023 121.223 -0.010 0.000 2.131 172 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 172 L C 2.198 179.053 176.870 -0.026 0.000 1.092 172 L CA 1.646 56.455 54.840 -0.050 0.000 0.759 172 L CB -1.085 40.842 42.059 -0.219 0.000 0.903 172 L HN 0.256 nan 8.230 nan 0.000 0.435 173 T N -1.499 113.004 114.554 -0.084 0.000 2.896 173 T HA -0.140 4.209 4.350 -0.002 0.000 0.263 173 T C 1.775 176.444 174.700 -0.052 0.000 1.050 173 T CA 1.132 63.120 62.100 -0.187 0.000 1.140 173 T CB -0.080 68.595 68.868 -0.322 0.000 0.877 173 T HN 0.430 nan 8.240 nan 0.000 0.457 174 Q N 0.798 120.594 119.800 -0.007 0.000 2.096 174 Q HA -0.065 4.274 4.340 -0.002 0.000 0.204 174 Q C 2.666 178.721 176.000 0.091 0.000 0.982 174 Q CA 1.530 57.358 55.803 0.042 0.000 0.850 174 Q CB -0.291 28.480 28.738 0.055 0.000 0.901 174 Q HN 0.558 nan 8.270 nan 0.000 0.422 175 A N 0.687 123.580 122.820 0.122 0.000 1.874 175 A HA -0.076 4.242 4.320 -0.002 0.000 0.214 175 A C 2.029 179.806 177.584 0.322 0.000 1.189 175 A CA 0.751 52.904 52.037 0.193 0.000 0.615 175 A CB -0.550 18.562 19.000 0.186 0.000 0.830 175 A HN 0.265 nan 8.150 nan 0.000 0.443 176 L N -0.516 120.895 121.223 0.313 0.000 2.191 176 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 176 L C 2.471 179.600 176.870 0.433 0.000 1.103 176 L CA 0.745 55.837 54.840 0.419 0.000 0.769 176 L CB -0.315 41.992 42.059 0.413 0.000 0.908 176 L HN 0.422 nan 8.230 nan 0.000 0.438 177 A N -0.629 122.390 122.820 0.332 0.000 2.291 177 A HA -0.014 4.305 4.320 -0.002 0.000 0.220 177 A C 1.815 179.464 177.584 0.109 0.000 1.262 177 A CA 0.454 52.640 52.037 0.249 0.000 0.867 177 A CB -0.311 18.808 19.000 0.198 0.000 0.888 177 A HN 0.316 nan 8.150 nan 0.000 0.487 178 K N -1.436 118.982 120.400 0.029 0.000 2.367 178 K HA 0.260 4.579 4.320 -0.002 0.000 0.195 178 K C -0.518 175.821 176.600 -0.433 0.000 1.060 178 K CA 0.005 56.162 56.287 -0.216 0.000 1.022 178 K CB 0.344 32.648 32.500 -0.328 0.000 0.894 178 K HN 0.465 nan 8.250 nan 0.000 0.540 179 F N 1.297 121.273 119.950 0.044 0.000 2.321 179 F HA 0.229 4.755 4.527 -0.003 0.000 0.318 179 F C 0.665 176.470 175.800 0.009 0.000 1.129 179 F CA -0.583 57.431 58.000 0.022 0.000 1.074 179 F CB 0.622 39.632 39.000 0.017 0.000 1.432 179 F HN -0.196 nan 8.300 nan 0.000 0.502 180 D N -0.923 119.572 120.400 0.157 0.000 2.457 180 D HA 0.405 5.044 4.640 -0.002 0.000 0.240 180 D C 0.361 176.674 176.300 0.022 0.000 1.041 180 D CA 0.134 54.170 54.000 0.060 0.000 0.861 180 D CB 1.885 42.706 40.800 0.034 0.000 1.394 180 D HN 0.743 nan 8.370 nan 0.000 0.473 181 G N 1.601 110.394 108.800 -0.012 0.000 2.143 181 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.248 181 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.248 181 G C 0.143 174.971 174.900 -0.120 0.000 0.991 181 G CA -0.359 44.708 45.100 -0.055 0.000 0.689 181 G HN 0.449 nan 8.290 nan 0.000 0.522 182 N N 0.258 118.861 118.700 -0.160 0.000 2.529 182 N HA 0.439 5.178 4.740 -0.002 0.000 0.278 182 N C 0.129 175.342 175.510 -0.494 0.000 1.146 182 N CA -0.128 52.708 53.050 -0.357 0.000 0.980 182 N CB 1.015 39.249 38.487 -0.422 0.000 1.124 182 N HN 0.377 nan 8.380 nan 0.000 0.458 183 R N 2.316 122.501 120.500 -0.525 0.000 2.437 183 R HA 0.377 4.715 4.340 -0.002 0.000 0.310 183 R C -1.299 174.598 176.300 -0.672 0.000 0.955 183 R CA -0.452 55.372 56.100 -0.461 0.000 0.851 183 R CB 0.554 30.703 30.300 -0.251 0.000 1.161 183 R HN 0.325 nan 8.270 nan 0.000 0.446 184 F N 3.756 123.486 119.950 -0.366 0.000 2.458 184 F HA 0.419 4.945 4.527 -0.001 0.000 0.336 184 F C -0.621 174.743 175.800 -0.726 0.000 1.114 184 F CA -0.592 57.103 58.000 -0.509 0.000 0.987 184 F CB 1.317 39.960 39.000 -0.595 0.000 1.130 184 F HN 0.366 nan 8.300 nan 0.000 0.458 185 Y N 2.866 123.055 120.300 -0.185 0.000 2.341 185 Y HA 0.569 5.117 4.550 -0.003 0.000 0.338 185 Y C -1.001 174.847 175.900 -0.086 0.000 0.965 185 Y CA -1.062 57.011 58.100 -0.046 0.000 1.108 185 Y CB 1.119 39.610 38.460 0.053 0.000 1.180 185 Y HN 0.315 nan 8.280 nan 0.000 0.458 186 F N 4.197 124.353 119.950 0.343 0.000 2.445 186 F HA 0.524 5.050 4.527 -0.001 0.000 0.348 186 F C -0.642 175.218 175.800 0.100 0.000 1.125 186 F CA -1.281 56.814 58.000 0.159 0.000 0.983 186 F CB 0.908 39.952 39.000 0.072 0.000 1.198 186 F HN 0.273 nan 8.300 nan 0.000 0.436 187 I N 3.709 124.392 120.570 0.188 0.000 2.388 187 I HA 0.659 4.828 4.170 -0.002 0.000 0.281 187 I C -0.142 175.870 176.117 -0.175 0.000 1.046 187 I CA -0.109 61.162 61.300 -0.047 0.000 1.187 187 I CB 0.787 38.699 38.000 -0.146 0.000 1.351 187 I HN 0.667 nan 8.210 nan 0.000 0.472 188 A N 7.534 130.265 122.820 -0.148 0.000 2.498 188 A HA 0.909 5.227 4.320 -0.002 0.000 0.298 188 A C -2.774 174.816 177.584 0.010 0.000 1.075 188 A CA -1.605 50.384 52.037 -0.080 0.000 0.714 188 A CB 1.309 20.292 19.000 -0.029 0.000 1.299 188 A HN 0.351 nan 8.150 nan 0.000 0.407 189 P HA 0.059 nan 4.420 nan 0.000 0.266 189 P C -0.005 177.366 177.300 0.118 0.000 1.215 189 P CA 0.138 63.411 63.100 0.288 0.000 0.763 189 P CB 0.594 32.454 31.700 0.266 0.000 0.806 190 D N 2.821 123.277 120.400 0.092 0.000 2.411 190 D HA -0.167 4.472 4.640 -0.002 0.000 0.226 190 D C 1.062 177.374 176.300 0.021 0.000 0.988 190 D CA 0.665 54.691 54.000 0.042 0.000 0.938 190 D CB -0.116 40.711 40.800 0.045 0.000 0.883 190 D HN 0.360 nan 8.370 nan 0.000 0.525 191 A N 0.161 123.001 122.820 0.034 0.000 2.178 191 A HA 0.223 4.541 4.320 -0.002 0.000 0.211 191 A C 1.769 179.354 177.584 0.001 0.000 1.157 191 A CA -0.067 51.985 52.037 0.026 0.000 0.780 191 A CB 0.010 19.039 19.000 0.049 0.000 0.828 191 A HN 0.284 nan 8.150 nan 0.000 0.476 192 L N -0.048 121.166 121.223 -0.015 0.000 3.186 192 L HA 0.431 4.769 4.340 -0.002 0.000 0.292 192 L C 0.488 177.292 176.870 -0.111 0.000 1.303 192 L CA -0.459 54.342 54.840 -0.065 0.000 0.940 192 L CB 0.487 42.552 42.059 0.010 0.000 1.358 192 L HN 0.264 nan 8.230 nan 0.000 0.581 193 A N 0.263 123.003 122.820 -0.133 0.000 2.271 193 A HA 0.609 4.927 4.320 -0.002 0.000 0.288 193 A C 0.505 177.927 177.584 -0.271 0.000 1.094 193 A CA -0.484 51.454 52.037 -0.165 0.000 0.828 193 A CB 0.526 19.449 19.000 -0.128 0.000 1.091 193 A HN 0.191 nan 8.150 nan 0.000 0.493 194 M N 2.191 121.561 119.600 -0.383 0.000 2.261 194 M HA 0.091 4.569 4.480 -0.002 0.000 0.350 194 M C -1.842 174.160 176.300 -0.497 0.000 1.343 194 M CA -1.541 53.417 55.300 -0.570 0.000 1.003 194 M CB -0.309 31.737 32.600 -0.924 0.000 1.848 194 M HN 0.435 nan 8.290 nan 0.000 0.456 195 P HA 0.014 nan 4.420 nan 0.000 0.270 195 P C 0.006 177.046 177.300 -0.433 0.000 1.223 195 P CA -0.049 62.786 63.100 -0.442 0.000 0.785 195 P CB 0.487 31.884 31.700 -0.505 0.000 0.923 196 Q N 1.546 121.199 119.800 -0.245 0.000 2.224 196 Q HA -0.188 4.151 4.340 -0.002 0.000 0.203 196 Q C 2.009 177.904 176.000 -0.176 0.000 0.970 196 Q CA 1.676 57.359 55.803 -0.201 0.000 0.865 196 Q CB -1.015 27.669 28.738 -0.091 0.000 0.922 196 Q HN 0.612 nan 8.270 nan 0.000 0.445 197 Y N -1.935 118.241 120.300 -0.206 0.000 2.274 197 Y HA -0.114 4.435 4.550 -0.002 0.000 0.290 197 Y C 1.515 177.282 175.900 -0.222 0.000 1.145 197 Y CA 0.780 58.770 58.100 -0.183 0.000 1.203 197 Y CB -0.409 37.953 38.460 -0.163 0.000 0.984 197 Y HN 0.037 nan 8.280 nan 0.000 0.533 198 I N 0.809 120.987 120.570 -0.654 0.000 2.252 198 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 198 I C 2.359 178.217 176.117 -0.433 0.000 1.102 198 I CA 1.261 62.213 61.300 -0.580 0.000 1.385 198 I CB -0.958 36.569 38.000 -0.788 0.000 1.064 198 I HN 0.399 nan 8.210 nan 0.000 0.414 199 L N 0.137 121.052 121.223 -0.513 0.000 2.044 199 L HA -0.179 4.159 4.340 -0.002 0.000 0.205 199 L C 2.280 179.001 176.870 -0.249 0.000 1.075 199 L CA 1.130 55.621 54.840 -0.580 0.000 0.747 199 L CB -0.729 40.888 42.059 -0.736 0.000 0.903 199 L HN 0.147 nan 8.230 nan 0.000 0.435 200 D N 0.029 120.348 120.400 -0.136 0.000 2.116 200 D HA -0.252 4.386 4.640 -0.002 0.000 0.193 200 D C 2.140 178.435 176.300 -0.007 0.000 0.998 200 D CA 1.344 55.331 54.000 -0.023 0.000 0.836 200 D CB -0.218 40.578 40.800 -0.007 0.000 0.951 200 D HN 0.168 nan 8.370 nan 0.000 0.449 201 M N 0.469 120.053 119.600 -0.027 0.000 2.080 201 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 201 M C 2.071 178.384 176.300 0.021 0.000 1.068 201 M CA 1.265 56.565 55.300 0.001 0.000 1.109 201 M CB -0.538 32.061 32.600 -0.002 0.000 1.342 201 M HN 0.037 nan 8.290 nan 0.000 0.405 202 L N -0.135 121.083 121.223 -0.008 0.000 2.127 202 L HA -0.242 4.096 4.340 -0.002 0.000 0.211 202 L C 1.947 178.920 176.870 0.171 0.000 1.089 202 L CA 1.179 56.066 54.840 0.077 0.000 0.757 202 L CB -0.896 41.173 42.059 0.017 0.000 0.899 202 L HN 0.272 nan 8.230 nan 0.000 0.434 203 D N -0.300 120.206 120.400 0.177 0.000 2.213 203 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 203 D C 2.104 178.475 176.300 0.119 0.000 0.961 203 D CA 0.740 54.862 54.000 0.204 0.000 0.853 203 D CB 0.109 41.040 40.800 0.218 0.000 0.967 203 D HN 0.363 nan 8.370 nan 0.000 0.496 204 E N 0.706 120.956 120.200 0.083 0.000 2.110 204 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 204 E C 1.314 177.948 176.600 0.056 0.000 0.988 204 E CA 0.719 57.153 56.400 0.058 0.000 0.804 204 E CB 0.045 29.770 29.700 0.041 0.000 0.745 204 E HN 0.196 nan 8.360 nan 0.000 0.458 205 K N -0.093 120.347 120.400 0.067 0.000 2.569 205 K HA 0.043 4.362 4.320 -0.002 0.000 0.193 205 K C 0.840 177.482 176.600 0.070 0.000 1.026 205 K CA 0.379 56.703 56.287 0.063 0.000 1.093 205 K CB 0.299 32.841 32.500 0.070 0.000 0.849 205 K HN 0.227 nan 8.250 nan 0.000 0.509 206 G N 1.909 110.756 108.800 0.078 0.000 2.187 206 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.261 206 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.261 206 G C 0.193 175.146 174.900 0.089 0.000 1.000 206 G CA 0.158 45.301 45.100 0.071 0.000 0.718 206 G HN 0.307 nan 8.290 nan 0.000 0.519 207 I N 0.970 121.629 120.570 0.147 0.000 2.581 207 I HA 0.511 4.680 4.170 -0.002 0.000 0.288 207 I C 0.999 177.252 176.117 0.227 0.000 1.047 207 I CA -0.188 61.216 61.300 0.175 0.000 1.374 207 I CB 1.441 39.596 38.000 0.259 0.000 1.423 207 I HN 0.255 nan 8.210 nan 0.000 0.549 208 A N 7.554 130.442 122.820 0.114 0.000 2.331 208 A HA 0.617 4.935 4.320 -0.002 0.000 0.283 208 A C -0.869 176.787 177.584 0.119 0.000 1.142 208 A CA -0.357 51.690 52.037 0.016 0.000 0.812 208 A CB 0.393 19.335 19.000 -0.095 0.000 1.074 208 A HN 0.808 nan 8.150 nan 0.000 0.497 209 W N 0.807 122.074 121.300 -0.055 0.000 3.118 209 W HA 0.709 5.368 4.660 -0.002 0.000 0.328 209 W C -0.988 175.466 176.519 -0.109 0.000 1.239 209 W CA -0.491 56.792 57.345 -0.103 0.000 1.176 209 W CB 0.727 30.229 29.460 0.069 0.000 1.433 209 W HN 1.062 nan 8.180 nan 0.000 0.562 210 S N 0.773 116.482 115.700 0.016 0.000 2.596 210 S HA 0.816 5.285 4.470 -0.002 0.000 0.270 210 S C -1.450 173.223 174.600 0.121 0.000 1.155 210 S CA -1.060 57.079 58.200 -0.102 0.000 0.827 210 S CB 2.288 65.373 63.200 -0.192 0.000 1.130 210 S HN 0.475 nan 8.310 nan 0.000 0.467 211 L N 1.930 123.139 121.223 -0.022 0.000 2.346 211 L HA 0.684 5.023 4.340 -0.002 0.000 0.276 211 L C -0.189 176.514 176.870 -0.278 0.000 1.006 211 L CA -0.557 54.333 54.840 0.082 0.000 0.817 211 L CB 1.504 43.694 42.059 0.218 0.000 1.272 211 L HN 0.710 nan 8.230 nan 0.000 0.421 212 H N 0.280 119.420 119.070 0.116 0.000 2.908 212 H HA 0.446 5.000 4.556 -0.002 0.000 0.350 212 H C -0.303 175.005 175.328 -0.033 0.000 1.217 212 H CA -0.687 55.384 56.048 0.039 0.000 1.168 212 H CB 2.285 32.056 29.762 0.016 0.000 1.891 212 H HN 0.540 nan 8.280 nan 0.000 0.566 213 S N -0.098 115.656 115.700 0.090 0.000 2.520 213 S HA 0.086 4.554 4.470 -0.002 0.000 0.219 213 S C 0.366 174.916 174.600 -0.084 0.000 1.028 213 S CA -0.021 58.182 58.200 0.004 0.000 0.921 213 S CB 0.512 63.764 63.200 0.086 0.000 0.844 213 S HN 0.645 nan 8.310 nan 0.000 0.495 214 S N -0.150 115.517 115.700 -0.055 0.000 2.547 214 S HA 0.543 5.012 4.470 -0.002 0.000 0.270 214 S C 0.426 174.975 174.600 -0.085 0.000 1.150 214 S CA -0.859 57.304 58.200 -0.061 0.000 0.850 214 S CB 0.412 63.676 63.200 0.108 0.000 1.118 214 S HN 0.058 nan 8.310 nan 0.000 0.461 215 I N 1.551 122.068 120.570 -0.089 0.000 2.335 215 I HA -0.164 4.005 4.170 -0.002 0.000 0.251 215 I C 2.817 178.856 176.117 -0.130 0.000 1.129 215 I CA 1.727 62.958 61.300 -0.115 0.000 1.402 215 I CB -0.324 37.636 38.000 -0.066 0.000 1.069 215 I HN 0.966 nan 8.210 nan 0.000 0.424 216 E N 2.640 122.799 120.200 -0.069 0.000 2.187 216 E HA -0.295 4.053 4.350 -0.002 0.000 0.199 216 E C 1.550 178.079 176.600 -0.118 0.000 1.004 216 E CA 1.882 58.239 56.400 -0.071 0.000 0.813 216 E CB -0.199 29.495 29.700 -0.011 0.000 0.736 216 E HN 0.792 nan 8.360 nan 0.000 0.468 217 E N 0.459 120.577 120.200 -0.136 0.000 2.445 217 E HA 0.004 4.353 4.350 -0.002 0.000 0.189 217 E C 1.541 177.926 176.600 -0.358 0.000 1.069 217 E CA 0.687 56.981 56.400 -0.175 0.000 0.871 217 E CB 0.492 30.146 29.700 -0.077 0.000 0.991 217 E HN 0.285 nan 8.360 nan 0.000 0.481 218 V N -4.113 115.540 119.914 -0.435 0.000 3.380 218 V HA 0.144 4.263 4.120 -0.002 0.000 0.277 218 V C 1.879 177.681 176.094 -0.487 0.000 1.590 218 V CA 0.077 61.985 62.300 -0.654 0.000 1.019 218 V CB 0.427 31.639 31.823 -1.019 0.000 0.828 218 V HN 0.058 nan 8.190 nan 0.000 0.427 219 M N 3.258 122.660 119.600 -0.330 0.000 2.124 219 M HA -0.224 4.255 4.480 -0.002 0.000 0.253 219 M C 2.082 178.235 176.300 -0.245 0.000 1.077 219 M CA 2.820 57.966 55.300 -0.258 0.000 1.085 219 M CB -0.980 31.495 32.600 -0.209 0.000 1.320 219 M HN 0.549 nan 8.290 nan 0.000 0.404 220 A N -1.113 121.564 122.820 -0.238 0.000 1.883 220 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 220 A C 2.074 179.553 177.584 -0.175 0.000 1.186 220 A CA 2.038 53.960 52.037 -0.191 0.000 0.624 220 A CB -0.806 18.091 19.000 -0.172 0.000 0.822 220 A HN 0.705 nan 8.150 nan 0.000 0.444 221 E N -1.095 118.955 120.200 -0.250 0.000 2.479 221 E HA 0.212 4.561 4.350 -0.002 0.000 0.193 221 E C -0.551 175.928 176.600 -0.202 0.000 1.049 221 E CA -0.271 55.980 56.400 -0.248 0.000 0.870 221 E CB 0.430 29.904 29.700 -0.377 0.000 0.944 221 E HN 0.286 nan 8.360 nan 0.000 0.492 222 V N 0.891 120.700 119.914 -0.175 0.000 2.630 222 V HA 0.079 4.197 4.120 -0.002 0.000 0.305 222 V C 0.111 176.209 176.094 0.007 0.000 1.046 222 V CA -0.312 61.942 62.300 -0.076 0.000 0.934 222 V CB 1.865 33.564 31.823 -0.206 0.000 1.003 222 V HN 0.031 nan 8.190 nan 0.000 0.451 223 D N 3.465 123.909 120.400 0.073 0.000 2.652 223 D HA 0.216 4.854 4.640 -0.002 0.000 0.261 223 D C 0.115 176.431 176.300 0.027 0.000 1.024 223 D CA 0.798 54.821 54.000 0.038 0.000 0.958 223 D CB 0.472 41.287 40.800 0.025 0.000 1.113 223 D HN 0.256 nan 8.370 nan 0.000 0.471 224 I N 2.003 122.608 120.570 0.058 0.000 2.377 224 I HA 0.256 4.424 4.170 -0.002 0.000 0.293 224 I C -0.108 176.078 176.117 0.114 0.000 0.987 224 I CA -0.472 60.878 61.300 0.083 0.000 1.185 224 I CB 2.084 40.138 38.000 0.090 0.000 1.341 224 I HN -0.040 nan 8.210 nan 0.000 0.455 225 L N 7.546 128.840 121.223 0.119 0.000 2.283 225 L HA 0.310 4.649 4.340 -0.002 0.000 0.281 225 L C -1.335 175.648 176.870 0.188 0.000 1.033 225 L CA -0.713 54.197 54.840 0.116 0.000 0.848 225 L CB 0.775 42.865 42.059 0.052 0.000 1.226 225 L HN 0.510 nan 8.230 nan 0.000 0.429 226 Y N 5.779 126.118 120.300 0.064 0.000 2.518 226 Y HA 0.294 4.843 4.550 -0.003 0.000 0.344 226 Y C 0.207 176.101 175.900 -0.011 0.000 0.982 226 Y CA -0.695 57.433 58.100 0.047 0.000 1.234 226 Y CB 0.554 39.055 38.460 0.069 0.000 1.114 226 Y HN 0.468 nan 8.280 nan 0.000 0.515 227 M N 4.255 123.737 119.600 -0.195 0.000 2.241 227 M HA 0.277 4.756 4.480 -0.002 0.000 0.335 227 M C -0.074 175.884 176.300 -0.570 0.000 1.122 227 M CA 0.215 55.364 55.300 -0.253 0.000 1.164 227 M CB 0.939 33.423 32.600 -0.193 0.000 1.459 227 M HN 0.519 nan 8.290 nan 0.000 0.461 228 T N 1.438 115.755 114.554 -0.395 0.000 2.906 228 T HA 0.477 4.826 4.350 -0.002 0.000 0.295 228 T C -0.148 174.419 174.700 -0.222 0.000 1.061 228 T CA -1.003 60.861 62.100 -0.393 0.000 1.000 228 T CB 1.556 70.357 68.868 -0.112 0.000 1.103 228 T HN 0.484 nan 8.240 nan 0.000 0.486 229 R N 1.174 121.622 120.500 -0.087 0.000 2.473 229 R HA 0.250 4.588 4.340 -0.002 0.000 0.315 229 R C -0.469 175.859 176.300 0.046 0.000 0.972 229 R CA -0.209 55.939 56.100 0.080 0.000 1.047 229 R CB -0.013 30.366 30.300 0.133 0.000 0.932 229 R HN 0.340 nan 8.270 nan 0.000 0.411 230 V N 4.877 124.805 119.914 0.023 0.000 2.408 230 V HA -0.014 4.105 4.120 -0.002 0.000 0.267 230 V C 0.610 176.722 176.094 0.031 0.000 1.047 230 V CA -0.231 62.058 62.300 -0.019 0.000 0.937 230 V CB 1.238 32.970 31.823 -0.152 0.000 0.999 230 V HN 0.613 nan 8.190 nan 0.000 0.472 231 Q N 5.571 125.414 119.800 0.072 0.000 2.442 231 Q HA -0.030 4.309 4.340 -0.002 0.000 0.244 231 Q C 1.645 177.727 176.000 0.137 0.000 1.302 231 Q CA 0.047 55.911 55.803 0.102 0.000 0.889 231 Q CB 0.332 29.123 28.738 0.087 0.000 1.578 231 Q HN 0.817 nan 8.270 nan 0.000 0.526 232 K N 1.526 122.062 120.400 0.226 0.000 2.286 232 K HA -0.220 4.098 4.320 -0.002 0.000 0.203 232 K C 0.342 177.044 176.600 0.169 0.000 1.045 232 K CA 1.540 58.017 56.287 0.317 0.000 0.935 232 K CB 0.287 32.956 32.500 0.281 0.000 0.737 232 K HN 0.231 nan 8.250 nan 0.000 0.460 233 E N 1.278 121.533 120.200 0.092 0.000 2.107 233 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 233 E C 1.193 177.819 176.600 0.044 0.000 0.982 233 E CA 1.042 57.471 56.400 0.048 0.000 0.809 233 E CB -0.046 29.663 29.700 0.015 0.000 0.756 233 E HN 0.399 nan 8.360 nan 0.000 0.459 234 R N 0.937 121.462 120.500 0.042 0.000 3.541 234 R HA 0.311 4.649 4.340 -0.002 0.000 0.277 234 R C -0.623 175.729 176.300 0.087 0.000 1.539 234 R CA -0.117 56.006 56.100 0.038 0.000 1.338 234 R CB -0.412 29.878 30.300 -0.017 0.000 1.343 234 R HN 0.034 nan 8.270 nan 0.000 0.623 235 L N 0.071 121.350 121.223 0.094 0.000 2.612 235 L HA 0.300 4.638 4.340 -0.002 0.000 0.256 235 L C -1.555 175.382 176.870 0.111 0.000 0.949 235 L CA -0.594 54.317 54.840 0.118 0.000 0.867 235 L CB 2.711 44.871 42.059 0.168 0.000 1.417 235 L HN 0.059 nan 8.230 nan 0.000 0.414 236 D N 3.369 123.828 120.400 0.098 0.000 2.256 236 D HA 0.398 5.037 4.640 -0.002 0.000 0.250 236 D C -1.749 174.601 176.300 0.085 0.000 1.093 236 D CA -1.535 52.508 54.000 0.071 0.000 0.882 236 D CB 1.952 42.785 40.800 0.054 0.000 1.185 236 D HN 0.273 nan 8.370 nan 0.000 0.437 237 P HA -0.221 nan 4.420 nan 0.000 0.218 237 P C 0.757 178.069 177.300 0.019 0.000 1.152 237 P CA 1.558 64.649 63.100 -0.016 0.000 0.857 237 P CB 0.124 31.798 31.700 -0.044 0.000 0.787 238 S N -1.604 114.116 115.700 0.034 0.000 2.496 238 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 238 S C 1.933 176.567 174.600 0.056 0.000 0.996 238 S CA 0.457 58.679 58.200 0.036 0.000 0.927 238 S CB -0.576 62.637 63.200 0.021 0.000 0.774 238 S HN 0.278 nan 8.310 nan 0.000 0.524 239 E N 0.439 120.687 120.200 0.080 0.000 2.075 239 E HA -0.109 4.239 4.350 -0.002 0.000 0.190 239 E C 1.872 178.532 176.600 0.101 0.000 0.969 239 E CA 0.403 56.847 56.400 0.074 0.000 0.815 239 E CB -0.316 29.428 29.700 0.073 0.000 0.776 239 E HN 0.477 nan 8.360 nan 0.000 0.457 240 Y N 1.390 121.683 120.300 -0.011 0.000 2.053 240 Y HA -0.223 4.325 4.550 -0.002 0.000 0.277 240 Y C 2.020 177.894 175.900 -0.043 0.000 1.159 240 Y CA 2.069 60.158 58.100 -0.018 0.000 1.125 240 Y CB -0.781 37.676 38.460 -0.005 0.000 0.969 240 Y HN 0.125 nan 8.280 nan 0.000 0.492 241 A N -0.319 122.688 122.820 0.312 0.000 2.248 241 A HA -0.114 4.204 4.320 -0.002 0.000 0.210 241 A C 1.839 179.457 177.584 0.056 0.000 1.174 241 A CA 1.348 53.484 52.037 0.166 0.000 0.750 241 A CB -0.757 18.282 19.000 0.066 0.000 0.780 241 A HN 0.579 nan 8.150 nan 0.000 0.478 242 N N 0.045 118.761 118.700 0.026 0.000 2.405 242 N HA -0.038 4.701 4.740 -0.002 0.000 0.175 242 N C 0.594 176.066 175.510 -0.063 0.000 1.051 242 N CA 0.847 53.890 53.050 -0.011 0.000 0.899 242 N CB -0.007 38.481 38.487 0.002 0.000 1.000 242 N HN 0.251 nan 8.380 nan 0.000 0.451 243 V N 0.473 120.306 119.914 -0.135 0.000 2.399 243 V HA 0.125 4.243 4.120 -0.002 0.000 0.245 243 V C 1.175 177.079 176.094 -0.317 0.000 1.089 243 V CA -0.227 61.913 62.300 -0.267 0.000 1.196 243 V CB -1.127 30.400 31.823 -0.492 0.000 1.221 243 V HN 0.323 nan 8.190 nan 0.000 0.482 244 K N 3.114 123.429 120.400 -0.142 0.000 7.960 244 K HA -0.290 4.029 4.320 -0.002 0.000 0.369 244 K C 0.893 177.468 176.600 -0.042 0.000 0.705 244 K CA 1.905 58.156 56.287 -0.060 0.000 1.297 244 K CB -1.623 30.875 32.500 -0.004 0.000 0.774 244 K HN 1.356 nan 8.250 nan 0.000 0.974 245 A N 1.312 124.108 122.820 -0.039 0.000 2.543 245 A HA 0.321 4.640 4.320 -0.002 0.000 0.279 245 A C -0.489 177.075 177.584 -0.033 0.000 0.917 245 A CA 0.589 52.615 52.037 -0.018 0.000 1.036 245 A CB 0.801 19.810 19.000 0.015 0.000 1.227 245 A HN 0.441 nan 8.150 nan 0.000 0.503 246 Q N -2.108 117.611 119.800 -0.134 0.000 0.288 246 Q HA -0.170 4.168 4.340 -0.002 0.000 0.276 246 Q C -0.987 174.964 176.000 -0.082 0.000 1.091 246 Q CA 0.963 56.619 55.803 -0.245 0.000 0.225 246 Q CB -0.972 27.701 28.738 -0.107 0.000 5.637 246 Q HN 0.621 nan 8.270 nan 0.000 0.293 247 F N 0.291 120.239 119.950 -0.002 0.000 2.879 247 F HA 0.359 4.884 4.527 -0.002 0.000 0.354 247 F C 0.556 176.353 175.800 -0.005 0.000 1.291 247 F CA -0.486 57.511 58.000 -0.005 0.000 1.238 247 F CB 0.364 39.355 39.000 -0.014 0.000 1.005 247 F HN 0.278 nan 8.300 nan 0.000 0.508 248 V N -0.600 119.398 119.914 0.140 0.000 2.975 248 V HA 0.774 4.893 4.120 -0.002 0.000 0.318 248 V C -0.794 175.350 176.094 0.084 0.000 1.077 248 V CA -1.106 61.248 62.300 0.090 0.000 1.000 248 V CB 2.556 34.415 31.823 0.060 0.000 1.066 248 V HN 0.094 nan 8.190 nan 0.000 0.452 249 L N 2.629 123.890 121.223 0.064 0.000 2.329 249 L HA 0.768 5.106 4.340 -0.002 0.000 0.279 249 L C -0.061 176.844 176.870 0.058 0.000 1.014 249 L CA -0.202 54.673 54.840 0.059 0.000 0.814 249 L CB 1.520 43.612 42.059 0.054 0.000 1.257 249 L HN 0.880 nan 8.230 nan 0.000 0.424 250 R N 2.996 123.533 120.500 0.061 0.000 2.888 250 R HA 0.678 5.016 4.340 -0.002 0.000 0.266 250 R C 0.612 176.957 176.300 0.074 0.000 1.020 250 R CA -0.317 55.822 56.100 0.065 0.000 0.963 250 R CB 1.529 31.863 30.300 0.056 0.000 1.197 250 R HN 0.772 nan 8.270 nan 0.000 0.481 251 A N 0.774 123.644 122.820 0.082 0.000 1.908 251 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 251 A C 1.811 179.452 177.584 0.094 0.000 1.181 251 A CA 2.166 54.259 52.037 0.094 0.000 0.627 251 A CB -0.736 18.320 19.000 0.093 0.000 0.818 251 A HN 0.770 nan 8.150 nan 0.000 0.445 252 S N 0.642 116.389 115.700 0.078 0.000 2.440 252 S HA -0.179 4.289 4.470 -0.002 0.000 0.240 252 S C 1.105 175.813 174.600 0.180 0.000 1.014 252 S CA 1.390 59.640 58.200 0.084 0.000 0.980 252 S CB -0.454 62.762 63.200 0.026 0.000 0.775 252 S HN 0.625 nan 8.310 nan 0.000 0.499 253 D N 1.569 122.042 120.400 0.122 0.000 2.234 253 D HA 0.109 4.747 4.640 -0.002 0.000 0.205 253 D C 1.625 177.945 176.300 0.033 0.000 0.962 253 D CA 0.566 54.622 54.000 0.092 0.000 0.855 253 D CB -0.172 40.659 40.800 0.051 0.000 0.951 253 D HN 0.406 nan 8.370 nan 0.000 0.500 254 L N 1.346 122.590 121.223 0.036 0.000 2.554 254 L HA -0.025 4.314 4.340 -0.002 0.000 0.226 254 L C 2.201 179.052 176.870 -0.032 0.000 1.137 254 L CA 0.247 55.055 54.840 -0.053 0.000 0.863 254 L CB -0.539 41.507 42.059 -0.021 0.000 0.985 254 L HN 0.192 nan 8.230 nan 0.000 0.451 255 H N -0.760 118.301 119.070 -0.015 0.000 2.557 255 H HA -0.105 4.450 4.556 -0.002 0.000 0.287 255 H C 0.794 176.117 175.328 -0.007 0.000 1.043 255 H CA 1.247 57.298 56.048 0.005 0.000 1.226 255 H CB -0.138 29.630 29.762 0.010 0.000 1.361 255 H HN 0.351 nan 8.280 nan 0.000 0.592 256 N N 0.041 118.510 118.700 -0.385 0.000 2.227 256 N HA 0.261 5.000 4.740 -0.002 0.000 0.196 256 N C 0.309 175.699 175.510 -0.201 0.000 1.142 256 N CA 0.429 53.283 53.050 -0.326 0.000 0.887 256 N CB 0.759 38.997 38.487 -0.414 0.000 1.022 256 N HN 0.433 nan 8.380 nan 0.000 0.500 257 A N 0.946 123.636 122.820 -0.218 0.000 2.466 257 A HA 0.137 4.456 4.320 -0.002 0.000 0.238 257 A C 0.316 177.832 177.584 -0.113 0.000 1.074 257 A CA 0.091 51.983 52.037 -0.241 0.000 0.774 257 A CB 0.259 18.956 19.000 -0.505 0.000 1.015 257 A HN 0.180 nan 8.150 nan 0.000 0.498 258 K N 0.572 120.932 120.400 -0.067 0.000 2.276 258 K HA 0.299 4.618 4.320 -0.002 0.000 0.259 258 K C 1.330 177.999 176.600 0.116 0.000 1.001 258 K CA 0.300 56.592 56.287 0.008 0.000 0.927 258 K CB 0.472 32.973 32.500 0.002 0.000 0.969 258 K HN 0.720 nan 8.250 nan 0.000 0.490 259 A N 2.054 124.931 122.820 0.095 0.000 2.070 259 A HA -0.181 4.137 4.320 -0.002 0.000 0.220 259 A C 1.313 178.912 177.584 0.026 0.000 1.159 259 A CA 1.900 53.987 52.037 0.084 0.000 0.656 259 A CB -0.729 18.274 19.000 0.006 0.000 0.800 259 A HN 0.887 nan 8.150 nan 0.000 0.453 260 N N -1.629 117.078 118.700 0.012 0.000 2.270 260 N HA 0.140 4.879 4.740 -0.002 0.000 0.198 260 N C 0.435 175.928 175.510 -0.029 0.000 1.117 260 N CA -0.146 52.874 53.050 -0.050 0.000 0.845 260 N CB -0.032 38.411 38.487 -0.073 0.000 0.980 260 N HN 0.308 nan 8.380 nan 0.000 0.486 261 M N 1.502 121.151 119.600 0.082 0.000 2.217 261 M HA 0.221 4.699 4.480 -0.002 0.000 0.354 261 M C -0.934 175.449 176.300 0.139 0.000 1.225 261 M CA 0.311 55.652 55.300 0.068 0.000 1.137 261 M CB 0.521 33.114 32.600 -0.012 0.000 1.576 261 M HN 0.011 nan 8.290 nan 0.000 0.461 262 K N 3.944 124.373 120.400 0.048 0.000 2.375 262 K HA 0.587 4.906 4.320 -0.002 0.000 0.249 262 K C -1.419 175.263 176.600 0.138 0.000 0.942 262 K CA -0.712 55.619 56.287 0.073 0.000 0.806 262 K CB 2.220 34.671 32.500 -0.082 0.000 1.227 262 K HN 0.529 nan 8.250 nan 0.000 0.430 263 V N 3.887 123.929 119.914 0.213 0.000 2.394 263 V HA 0.461 4.580 4.120 -0.002 0.000 0.282 263 V C 0.043 176.323 176.094 0.311 0.000 1.031 263 V CA -0.806 61.635 62.300 0.235 0.000 0.881 263 V CB 1.105 33.094 31.823 0.277 0.000 0.982 263 V HN 0.482 nan 8.190 nan 0.000 0.451 264 L N 4.505 125.874 121.223 0.243 0.000 2.333 264 L HA 0.734 5.072 4.340 -0.002 0.000 0.269 264 L C -0.711 176.132 176.870 -0.044 0.000 1.010 264 L CA -0.710 54.254 54.840 0.208 0.000 0.818 264 L CB 2.079 44.312 42.059 0.290 0.000 1.306 264 L HN 0.625 nan 8.230 nan 0.000 0.430 265 H N 2.984 121.935 119.070 -0.198 0.000 3.099 265 H HA 0.190 4.745 4.556 -0.002 0.000 0.342 265 H C -2.467 172.723 175.328 -0.231 0.000 1.054 265 H CA -1.257 54.568 56.048 -0.372 0.000 1.328 265 H CB 3.094 32.648 29.762 -0.347 0.000 1.876 265 H HN 0.252 nan 8.280 nan 0.000 0.495 266 P HA -0.060 nan 4.420 nan 0.000 0.223 266 P C 0.053 177.449 177.300 0.160 0.000 1.144 266 P CA 0.493 63.673 63.100 0.134 0.000 0.783 266 P CB 0.931 32.704 31.700 0.121 0.000 0.771 267 L N -2.377 118.957 121.223 0.186 0.000 0.585 267 L HA -0.113 4.226 4.340 -0.002 0.000 0.356 267 L C -2.090 174.789 176.870 0.014 0.000 0.995 267 L CA -0.704 54.068 54.840 -0.113 0.000 1.223 267 L CB -1.749 40.277 42.059 -0.055 0.000 0.010 267 L HN 0.072 nan 8.230 nan 0.000 0.091 268 P HA 0.165 nan 4.420 nan 0.000 0.274 268 P C -1.289 175.847 177.300 -0.274 0.000 1.231 268 P CA -0.220 62.813 63.100 -0.112 0.000 0.790 268 P CB 0.951 32.637 31.700 -0.023 0.000 0.951 269 R N 3.008 123.292 120.500 -0.360 0.000 2.443 269 R HA 0.206 4.545 4.340 -0.002 0.000 0.287 269 R C 0.396 176.594 176.300 -0.169 0.000 1.425 269 R CA -0.560 55.296 56.100 -0.406 0.000 1.300 269 R CB -0.167 29.676 30.300 -0.761 0.000 1.129 269 R HN 0.273 nan 8.270 nan 0.000 0.577 270 V N -0.041 119.832 119.914 -0.069 0.000 2.307 270 V HA -0.051 4.068 4.120 -0.002 0.000 0.245 270 V C 1.080 177.175 176.094 0.002 0.000 1.045 270 V CA 2.021 64.313 62.300 -0.013 0.000 1.024 270 V CB -0.457 31.383 31.823 0.028 0.000 0.651 270 V HN 0.663 nan 8.190 nan 0.000 0.449 271 D N -0.660 119.753 120.400 0.022 0.000 2.760 271 D HA -0.009 4.630 4.640 -0.002 0.000 0.285 271 D C 1.984 178.309 176.300 0.042 0.000 1.178 271 D CA 0.554 54.584 54.000 0.049 0.000 1.031 271 D CB 0.085 40.951 40.800 0.110 0.000 1.544 271 D HN 0.433 nan 8.370 nan 0.000 0.468 272 E N 1.029 121.259 120.200 0.050 0.000 2.331 272 E HA -0.125 4.224 4.350 -0.002 0.000 0.199 272 E C 0.327 176.941 176.600 0.024 0.000 1.008 272 E CA 0.787 57.217 56.400 0.051 0.000 0.843 272 E CB -0.028 29.715 29.700 0.073 0.000 0.761 272 E HN 0.449 nan 8.360 nan 0.000 0.507 273 I N 1.181 121.734 120.570 -0.029 0.000 2.447 273 I HA 0.382 4.551 4.170 -0.002 0.000 0.287 273 I C -0.285 175.812 176.117 -0.033 0.000 1.023 273 I CA -1.043 60.225 61.300 -0.054 0.000 1.083 273 I CB 1.848 39.723 38.000 -0.208 0.000 1.245 273 I HN -0.030 nan 8.210 nan 0.000 0.434 274 A N 4.025 126.857 122.820 0.019 0.000 2.371 274 A HA 0.263 4.582 4.320 -0.002 0.000 0.257 274 A C 1.296 178.916 177.584 0.060 0.000 1.089 274 A CA -0.082 51.977 52.037 0.036 0.000 0.794 274 A CB 0.438 19.466 19.000 0.047 0.000 1.029 274 A HN 0.815 nan 8.150 nan 0.000 0.488 275 T N 0.947 115.539 114.554 0.064 0.000 2.792 275 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 275 T C 1.249 176.011 174.700 0.103 0.000 1.059 275 T CA 2.414 64.569 62.100 0.090 0.000 1.136 275 T CB -0.468 68.442 68.868 0.070 0.000 0.846 275 T HN 0.924 nan 8.240 nan 0.000 0.489 276 D N 0.361 120.814 120.400 0.087 0.000 2.347 276 D HA -0.001 4.638 4.640 -0.002 0.000 0.213 276 D C 1.749 178.114 176.300 0.109 0.000 0.985 276 D CA 0.239 54.291 54.000 0.087 0.000 0.879 276 D CB -0.649 40.192 40.800 0.069 0.000 0.919 276 D HN 0.321 nan 8.370 nan 0.000 0.526 277 V N 1.078 121.071 119.914 0.133 0.000 2.809 277 V HA -0.152 3.966 4.120 -0.002 0.000 0.256 277 V C 1.323 177.531 176.094 0.189 0.000 1.080 277 V CA 1.552 63.954 62.300 0.170 0.000 1.102 277 V CB -0.466 31.475 31.823 0.196 0.000 0.705 277 V HN 0.065 nan 8.190 nan 0.000 0.475 278 D N 0.399 120.917 120.400 0.197 0.000 2.264 278 D HA -0.108 4.530 4.640 -0.002 0.000 0.208 278 D C 1.901 178.263 176.300 0.104 0.000 0.966 278 D CA 0.845 54.953 54.000 0.181 0.000 0.864 278 D CB -0.142 40.806 40.800 0.247 0.000 0.933 278 D HN 0.336 nan 8.370 nan 0.000 0.499 279 K N -0.071 120.387 120.400 0.096 0.000 2.374 279 K HA 0.095 4.414 4.320 -0.002 0.000 0.196 279 K C 0.539 177.178 176.600 0.064 0.000 1.023 279 K CA 0.030 56.358 56.287 0.068 0.000 1.103 279 K CB 0.438 32.974 32.500 0.060 0.000 0.848 279 K HN 0.195 nan 8.250 nan 0.000 0.528 280 T N -1.665 112.941 114.554 0.087 0.000 2.849 280 T HA 0.183 4.531 4.350 -0.002 0.000 0.284 280 T C -1.583 173.141 174.700 0.040 0.000 1.004 280 T CA -1.653 60.499 62.100 0.085 0.000 1.021 280 T CB 0.965 69.938 68.868 0.175 0.000 1.013 280 T HN -0.160 nan 8.240 nan 0.000 0.527 281 P HA -0.111 nan 4.420 nan 0.000 0.221 281 P C 0.754 178.009 177.300 -0.075 0.000 1.145 281 P CA 1.315 64.350 63.100 -0.108 0.000 0.795 281 P CB -0.221 31.327 31.700 -0.254 0.000 0.775 282 H N -0.494 118.634 119.070 0.095 0.000 2.551 282 H HA 0.305 4.859 4.556 -0.003 0.000 0.266 282 H C 0.914 176.327 175.328 0.141 0.000 0.977 282 H CA -0.029 56.071 56.048 0.087 0.000 1.163 282 H CB -0.141 29.657 29.762 0.059 0.000 1.381 282 H HN 0.103 nan 8.280 nan 0.000 0.581 283 A N 0.481 123.417 122.820 0.192 0.000 2.347 283 A HA 0.052 4.371 4.320 -0.002 0.000 0.287 283 A C -0.020 177.484 177.584 -0.133 0.000 1.199 283 A CA -0.258 51.736 52.037 -0.071 0.000 0.851 283 A CB -0.112 18.762 19.000 -0.209 0.000 1.118 283 A HN 0.735 nan 8.150 nan 0.000 0.525 284 W N 3.496 124.503 121.300 -0.487 0.000 2.036 284 W HA 0.077 4.737 4.660 -0.001 0.000 0.298 284 W C 0.021 176.390 176.519 -0.250 0.000 0.885 284 W CA 0.010 57.184 57.345 -0.286 0.000 1.488 284 W CB 0.311 29.713 29.460 -0.097 0.000 1.079 284 W HN 1.071 nan 8.180 nan 0.000 0.506 285 Y N -1.527 118.696 120.300 -0.128 0.000 2.293 285 Y HA -0.115 4.433 4.550 -0.003 0.000 0.291 285 Y C 1.824 177.591 175.900 -0.221 0.000 1.137 285 Y CA 0.919 58.887 58.100 -0.220 0.000 1.202 285 Y CB -1.630 36.592 38.460 -0.397 0.000 0.990 285 Y HN -0.243 nan 8.280 nan 0.000 0.537 286 F N 0.712 120.576 119.950 -0.142 0.000 2.206 286 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 286 F C 2.222 177.906 175.800 -0.193 0.000 1.090 286 F CA 0.796 58.722 58.000 -0.123 0.000 1.323 286 F CB -0.965 37.938 39.000 -0.162 0.000 1.028 286 F HN 0.063 nan 8.300 nan 0.000 0.492 287 Q N -0.155 119.519 119.800 -0.210 0.000 2.172 287 Q HA -0.189 4.149 4.340 -0.002 0.000 0.200 287 Q C 2.242 178.184 176.000 -0.096 0.000 0.964 287 Q CA 1.320 56.922 55.803 -0.335 0.000 0.855 287 Q CB -0.373 27.736 28.738 -1.047 0.000 0.918 287 Q HN 0.491 nan 8.270 nan 0.000 0.444 288 Q N 0.254 120.037 119.800 -0.029 0.000 2.020 288 Q HA -0.194 4.144 4.340 -0.002 0.000 0.202 288 Q C 1.956 178.027 176.000 0.119 0.000 0.982 288 Q CA 1.551 57.430 55.803 0.127 0.000 0.838 288 Q CB -0.225 28.618 28.738 0.175 0.000 0.899 288 Q HN 0.416 nan 8.270 nan 0.000 0.423 289 A N 0.392 123.280 122.820 0.113 0.000 1.972 289 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 289 A C 2.226 179.848 177.584 0.063 0.000 1.169 289 A CA 1.569 53.668 52.037 0.104 0.000 0.635 289 A CB -1.153 17.938 19.000 0.152 0.000 0.810 289 A HN 0.625 nan 8.150 nan 0.000 0.446 290 G N -0.154 108.682 108.800 0.060 0.000 2.422 290 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 290 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 290 G C 1.256 176.203 174.900 0.078 0.000 1.140 290 G CA 0.906 46.033 45.100 0.044 0.000 0.775 290 G HN 0.537 nan 8.290 nan 0.000 0.545 291 N N 1.166 119.986 118.700 0.200 0.000 2.512 291 N HA -0.039 4.699 4.740 -0.002 0.000 0.183 291 N C 2.258 177.903 175.510 0.225 0.000 1.073 291 N CA 0.862 54.147 53.050 0.393 0.000 0.911 291 N CB -0.448 38.318 38.487 0.465 0.000 0.964 291 N HN 0.301 nan 8.380 nan 0.000 0.447 292 G N 1.606 110.447 108.800 0.068 0.000 2.469 292 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.220 292 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.220 292 G C 1.439 176.240 174.900 -0.165 0.000 1.136 292 G CA 0.347 45.423 45.100 -0.040 0.000 0.759 292 G HN 0.199 nan 8.290 nan 0.000 0.562 293 I N 0.195 120.594 120.570 -0.284 0.000 2.179 293 I HA -0.045 4.123 4.170 -0.002 0.000 0.242 293 I C 2.473 178.272 176.117 -0.530 0.000 1.088 293 I CA 0.989 62.003 61.300 -0.478 0.000 1.357 293 I CB -1.133 36.445 38.000 -0.704 0.000 1.051 293 I HN 0.095 nan 8.210 nan 0.000 0.409 294 F N 1.084 121.026 119.950 -0.014 0.000 2.293 294 F HA 0.062 4.587 4.527 -0.002 0.000 0.297 294 F C 2.601 178.284 175.800 -0.195 0.000 1.089 294 F CA 0.809 58.745 58.000 -0.106 0.000 1.377 294 F CB -1.257 37.665 39.000 -0.131 0.000 1.051 294 F HN -0.019 nan 8.300 nan 0.000 0.511 295 A N 0.644 123.438 122.820 -0.043 0.000 1.902 295 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 295 A C 2.337 179.871 177.584 -0.082 0.000 1.181 295 A CA 1.546 53.541 52.037 -0.071 0.000 0.623 295 A CB -0.557 18.454 19.000 0.018 0.000 0.818 295 A HN 0.321 nan 8.150 nan 0.000 0.443 296 R N -0.947 119.468 120.500 -0.142 0.000 2.127 296 R HA -0.015 4.323 4.340 -0.002 0.000 0.217 296 R C 2.378 178.649 176.300 -0.050 0.000 1.074 296 R CA 0.939 56.944 56.100 -0.159 0.000 0.991 296 R CB -0.311 29.745 30.300 -0.406 0.000 0.895 296 R HN 0.646 nan 8.270 nan 0.000 0.450 297 Q N 0.777 120.545 119.800 -0.053 0.000 2.045 297 Q HA -0.186 4.152 4.340 -0.002 0.000 0.206 297 Q C 2.281 178.293 176.000 0.020 0.000 0.991 297 Q CA 1.950 57.754 55.803 0.002 0.000 0.851 297 Q CB -0.213 28.536 28.738 0.020 0.000 0.911 297 Q HN 0.371 nan 8.270 nan 0.000 0.418 298 A N 0.530 123.351 122.820 0.002 0.000 1.892 298 A HA -0.213 4.105 4.320 -0.002 0.000 0.218 298 A C 1.984 179.583 177.584 0.025 0.000 1.188 298 A CA 1.330 53.367 52.037 0.001 0.000 0.631 298 A CB -0.667 18.309 19.000 -0.040 0.000 0.822 298 A HN 0.320 nan 8.150 nan 0.000 0.447 299 L N -0.493 120.749 121.223 0.030 0.000 2.056 299 L HA -0.064 4.274 4.340 -0.002 0.000 0.207 299 L C 2.408 179.322 176.870 0.074 0.000 1.078 299 L CA 1.471 56.346 54.840 0.058 0.000 0.749 299 L CB -0.581 41.522 42.059 0.074 0.000 0.901 299 L HN 0.410 nan 8.230 nan 0.000 0.433 300 L N -1.626 119.646 121.223 0.082 0.000 2.156 300 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 300 L C 2.544 179.456 176.870 0.071 0.000 1.095 300 L CA 0.914 55.805 54.840 0.084 0.000 0.770 300 L CB -0.710 41.405 42.059 0.094 0.000 0.914 300 L HN 0.271 nan 8.230 nan 0.000 0.439 301 A N 0.361 123.219 122.820 0.063 0.000 1.873 301 A HA -0.126 4.192 4.320 -0.002 0.000 0.215 301 A C 2.201 179.834 177.584 0.081 0.000 1.186 301 A CA 1.259 53.333 52.037 0.062 0.000 0.616 301 A CB -0.617 18.411 19.000 0.047 0.000 0.823 301 A HN 0.336 nan 8.150 nan 0.000 0.442 302 L N -0.651 120.619 121.223 0.078 0.000 2.093 302 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 302 L C 2.439 179.396 176.870 0.145 0.000 1.085 302 L CA 0.708 55.609 54.840 0.102 0.000 0.755 302 L CB -0.512 41.593 42.059 0.077 0.000 0.904 302 L HN 0.221 nan 8.230 nan 0.000 0.435 303 V N -0.014 119.954 119.914 0.090 0.000 2.379 303 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 303 V C 2.052 178.155 176.094 0.015 0.000 1.044 303 V CA 1.495 63.808 62.300 0.023 0.000 1.036 303 V CB -0.106 31.718 31.823 0.002 0.000 0.664 303 V HN 0.358 nan 8.190 nan 0.000 0.453 304 L N -0.675 120.607 121.223 0.098 0.000 2.607 304 L HA 0.240 4.579 4.340 -0.002 0.000 0.228 304 L C 0.671 177.714 176.870 0.288 0.000 1.123 304 L CA 0.255 55.177 54.840 0.137 0.000 0.890 304 L CB 0.072 42.181 42.059 0.082 0.000 1.103 304 L HN 0.289 nan 8.230 nan 0.000 0.468 305 N N -0.068 118.813 118.700 0.302 0.000 2.296 305 N HA 0.231 4.970 4.740 -0.002 0.000 0.294 305 N C 0.451 175.960 175.510 -0.002 0.000 1.033 305 N CA -0.394 52.747 53.050 0.151 0.000 0.839 305 N CB 1.957 40.489 38.487 0.075 0.000 1.395 305 N HN -0.036 nan 8.380 nan 0.000 0.479 306 R N 0.701 120.961 120.500 -0.400 0.000 2.127 306 R HA -0.136 4.202 4.340 -0.002 0.000 0.238 306 R C -0.571 175.544 176.300 -0.308 0.000 1.134 306 R CA 1.549 57.195 56.100 -0.756 0.000 0.975 306 R CB -0.077 29.840 30.300 -0.638 0.000 0.865 306 R HN 0.672 nan 8.270 nan 0.000 0.447 307 D N -1.587 118.724 120.400 -0.149 0.000 2.769 307 D HA 0.236 4.875 4.640 -0.002 0.000 0.219 307 D C -1.383 174.894 176.300 -0.037 0.000 1.245 307 D CA -0.611 53.346 54.000 -0.073 0.000 0.801 307 D CB 1.060 41.815 40.800 -0.074 0.000 1.598 307 D HN -0.264 nan 8.370 nan 0.000 0.485 308 L N 1.292 122.507 121.223 -0.013 0.000 2.313 308 L HA 0.544 4.882 4.340 -0.002 0.000 0.283 308 L C -0.208 176.659 176.870 -0.005 0.000 1.013 308 L CA -1.062 53.776 54.840 -0.004 0.000 0.816 308 L CB 1.699 43.763 42.059 0.008 0.000 1.236 308 L HN 0.670 nan 8.230 nan 0.000 0.419 309 V N 3.315 123.225 119.914 -0.006 0.000 2.233 309 V HA 0.446 4.564 4.120 -0.002 0.000 0.261 309 V C 0.034 176.127 176.094 -0.002 0.000 1.076 309 V CA -0.646 61.651 62.300 -0.005 0.000 1.001 309 V CB 0.566 32.384 31.823 -0.007 0.000 1.206 309 V HN 0.422 nan 8.190 nan 0.000 0.468 310 L N 0.000 121.223 121.223 -0.000 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.840 54.840 0.000 0.000 0.813 310 L CB 0.000 42.060 42.059 0.001 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502