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 1tug_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFA 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 N N 1.833 120.543 118.700 0.016 0.000 2.412 2 N HA 0.301 5.039 4.740 -0.004 0.000 0.254 2 N C -1.696 173.868 175.510 0.090 0.000 1.232 2 N CA -0.209 52.868 53.050 0.045 0.000 0.880 2 N CB 0.526 39.033 38.487 0.033 0.000 1.076 2 N HN 0.073 nan 8.380 nan 0.000 0.458 3 P HA -0.117 nan 4.420 nan 0.000 0.221 3 P C 0.665 178.004 177.300 0.064 0.000 1.145 3 P CA 1.136 64.271 63.100 0.058 0.000 0.795 3 P CB 0.194 31.919 31.700 0.041 0.000 0.775 4 L N -3.710 117.562 121.223 0.082 0.000 2.590 4 L HA 0.130 4.467 4.340 -0.004 0.000 0.227 4 L C 0.982 177.913 176.870 0.101 0.000 1.099 4 L CA -0.487 54.397 54.840 0.073 0.000 0.872 4 L CB -0.414 41.687 42.059 0.070 0.000 1.088 4 L HN -0.054 nan 8.230 nan 0.000 0.479 5 Y N 2.783 123.079 120.300 -0.007 0.000 2.887 5 Y HA -0.246 4.302 4.550 -0.004 0.000 0.350 5 Y C 1.044 176.923 175.900 -0.035 0.000 1.294 5 Y CA 0.555 58.647 58.100 -0.013 0.000 1.622 5 Y CB 0.086 38.541 38.460 -0.008 0.000 1.201 5 Y HN 0.228 nan 8.280 nan 0.000 0.546 6 Q N 2.337 121.860 119.800 -0.462 0.000 2.481 6 Q HA -0.314 4.024 4.340 -0.004 0.000 0.258 6 Q C -0.335 175.444 176.000 -0.368 0.000 0.961 6 Q CA 1.030 56.525 55.803 -0.514 0.000 1.121 6 Q CB -0.548 27.723 28.738 -0.777 0.000 1.503 6 Q HN 0.697 nan 8.270 nan 0.000 0.544 7 K N 0.535 120.794 120.400 -0.236 0.000 2.154 7 K HA 0.191 4.508 4.320 -0.004 0.000 0.264 7 K C -0.031 176.456 176.600 -0.189 0.000 1.008 7 K CA -0.365 55.798 56.287 -0.206 0.000 0.937 7 K CB 0.518 32.977 32.500 -0.068 0.000 1.002 7 K HN 0.111 nan 8.250 nan 0.000 0.469 8 H N 2.628 121.689 119.070 -0.016 0.000 2.525 8 H HA 0.204 4.758 4.556 -0.004 0.000 0.339 8 H C 0.007 175.344 175.328 0.016 0.000 1.109 8 H CA -0.186 55.860 56.048 -0.004 0.000 1.352 8 H CB 0.794 30.548 29.762 -0.014 0.000 1.461 8 H HN 0.256 nan 8.280 nan 0.000 0.533 9 I N 4.964 125.632 120.570 0.164 0.000 2.359 9 I HA 0.043 4.210 4.170 -0.004 0.000 0.284 9 I C 0.559 176.735 176.117 0.100 0.000 1.018 9 I CA -0.239 61.133 61.300 0.120 0.000 1.173 9 I CB 0.855 38.929 38.000 0.122 0.000 1.326 9 I HN 0.448 nan 8.210 nan 0.000 0.462 10 I N 2.644 123.262 120.570 0.080 0.000 3.739 10 I HA 0.146 4.314 4.170 -0.004 0.000 0.272 10 I C 1.003 177.156 176.117 0.060 0.000 1.167 10 I CA 0.640 61.970 61.300 0.050 0.000 1.386 10 I CB -0.120 37.891 38.000 0.018 0.000 1.490 10 I HN 0.511 nan 8.210 nan 0.000 0.452 11 S N 0.051 115.786 115.700 0.059 0.000 2.548 11 S HA 0.475 4.943 4.470 -0.004 0.000 0.286 11 S C 0.446 175.085 174.600 0.065 0.000 1.098 11 S CA -0.463 57.773 58.200 0.060 0.000 0.930 11 S CB 1.830 65.054 63.200 0.041 0.000 1.070 11 S HN 0.079 nan 8.310 nan 0.000 0.480 12 I N 4.070 124.684 120.570 0.072 0.000 2.614 12 I HA 0.024 4.191 4.170 -0.004 0.000 0.258 12 I C 1.581 177.731 176.117 0.056 0.000 1.189 12 I CA 1.280 62.623 61.300 0.072 0.000 1.462 12 I CB -0.371 37.676 38.000 0.079 0.000 1.092 12 I HN 0.763 nan 8.210 nan 0.000 0.442 13 N N 0.342 119.070 118.700 0.046 0.000 2.459 13 N HA -0.112 4.626 4.740 -0.004 0.000 0.181 13 N C 0.794 176.319 175.510 0.025 0.000 1.046 13 N CA 0.789 53.858 53.050 0.032 0.000 0.904 13 N CB -0.002 38.501 38.487 0.026 0.000 0.964 13 N HN 0.291 nan 8.380 nan 0.000 0.444 14 D N -0.045 120.373 120.400 0.031 0.000 2.340 14 D HA 0.070 4.707 4.640 -0.004 0.000 0.220 14 D C -0.192 176.126 176.300 0.030 0.000 1.039 14 D CA 0.374 54.390 54.000 0.027 0.000 0.866 14 D CB 0.364 41.184 40.800 0.033 0.000 0.913 14 D HN 0.252 nan 8.370 nan 0.000 0.523 15 L N 0.659 121.902 121.223 0.034 0.000 2.329 15 L HA 0.243 4.581 4.340 -0.004 0.000 0.279 15 L C 0.675 177.553 176.870 0.014 0.000 1.014 15 L CA -0.695 54.165 54.840 0.034 0.000 0.814 15 L CB 1.961 44.053 42.059 0.054 0.000 1.257 15 L HN -0.179 nan 8.230 nan 0.000 0.424 16 S N 1.327 117.029 115.700 0.003 0.000 2.652 16 S HA 0.301 4.768 4.470 -0.004 0.000 0.270 16 S C 0.913 175.480 174.600 -0.054 0.000 1.243 16 S CA -0.618 57.564 58.200 -0.030 0.000 0.999 16 S CB 1.397 64.582 63.200 -0.024 0.000 0.973 16 S HN 0.745 nan 8.310 nan 0.000 0.544 17 R N 0.631 121.041 120.500 -0.150 0.000 2.152 17 R HA -0.107 4.230 4.340 -0.004 0.000 0.232 17 R C 0.835 177.083 176.300 -0.086 0.000 1.117 17 R CA 1.937 57.869 56.100 -0.281 0.000 0.981 17 R CB -0.672 29.263 30.300 -0.609 0.000 0.870 17 R HN 0.659 nan 8.270 nan 0.000 0.451 18 D N 0.836 121.209 120.400 -0.045 0.000 2.077 18 D HA -0.128 4.510 4.640 -0.004 0.000 0.196 18 D C 1.315 177.639 176.300 0.040 0.000 0.986 18 D CA 1.479 55.484 54.000 0.009 0.000 0.829 18 D CB -0.489 40.312 40.800 0.001 0.000 0.983 18 D HN 0.229 nan 8.370 nan 0.000 0.453 19 D N 0.331 120.751 120.400 0.033 0.000 2.158 19 D HA -0.127 4.511 4.640 -0.004 0.000 0.197 19 D C 2.334 178.680 176.300 0.076 0.000 0.995 19 D CA 0.375 54.405 54.000 0.050 0.000 0.846 19 D CB -0.294 40.532 40.800 0.043 0.000 0.941 19 D HN 0.223 nan 8.370 nan 0.000 0.456 20 L N 0.356 121.635 121.223 0.093 0.000 2.012 20 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 20 L C 1.959 178.936 176.870 0.177 0.000 1.073 20 L CA 1.300 56.231 54.840 0.151 0.000 0.748 20 L CB -0.439 41.754 42.059 0.223 0.000 0.891 20 L HN 0.036 nan 8.230 nan 0.000 0.431 21 N N -0.350 118.461 118.700 0.185 0.000 2.216 21 N HA -0.185 4.553 4.740 -0.004 0.000 0.183 21 N C 1.654 177.238 175.510 0.123 0.000 1.017 21 N CA 0.626 53.786 53.050 0.184 0.000 0.861 21 N CB -0.129 38.475 38.487 0.194 0.000 0.986 21 N HN 0.099 nan 8.380 nan 0.000 0.428 22 L N 0.837 122.117 121.223 0.095 0.000 2.021 22 L HA -0.165 4.173 4.340 -0.004 0.000 0.215 22 L C 1.722 178.630 176.870 0.063 0.000 1.074 22 L CA 1.616 56.498 54.840 0.070 0.000 0.760 22 L CB -0.634 41.460 42.059 0.059 0.000 0.889 22 L HN 0.012 nan 8.230 nan 0.000 0.433 23 V N -0.458 119.498 119.914 0.071 0.000 2.307 23 V HA -0.270 3.847 4.120 -0.004 0.000 0.245 23 V C 2.599 178.709 176.094 0.026 0.000 1.045 23 V CA 1.841 64.169 62.300 0.047 0.000 1.024 23 V CB -0.558 31.298 31.823 0.056 0.000 0.651 23 V HN 0.458 nan 8.190 nan 0.000 0.449 24 L N -0.007 121.267 121.223 0.084 0.000 2.131 24 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 24 L C 2.655 179.597 176.870 0.120 0.000 1.092 24 L CA 1.425 56.347 54.840 0.136 0.000 0.759 24 L CB -0.753 41.449 42.059 0.239 0.000 0.903 24 L HN 0.392 nan 8.230 nan 0.000 0.435 25 A N -0.185 122.690 122.820 0.092 0.000 1.854 25 A HA -0.151 4.167 4.320 -0.004 0.000 0.214 25 A C 2.347 179.955 177.584 0.040 0.000 1.192 25 A CA 1.978 54.063 52.037 0.080 0.000 0.611 25 A CB -0.904 18.137 19.000 0.069 0.000 0.832 25 A HN 0.326 nan 8.150 nan 0.000 0.442 26 T N 0.847 115.411 114.554 0.017 0.000 2.699 26 T HA -0.163 4.185 4.350 -0.004 0.000 0.268 26 T C 2.151 176.828 174.700 -0.037 0.000 1.036 26 T CA 1.851 63.949 62.100 -0.002 0.000 1.147 26 T CB -0.570 68.300 68.868 0.002 0.000 0.862 26 T HN 0.614 nan 8.240 nan 0.000 0.446 27 A N 1.474 124.234 122.820 -0.101 0.000 1.908 27 A HA 0.070 4.388 4.320 -0.004 0.000 0.218 27 A C 2.661 180.109 177.584 -0.226 0.000 1.181 27 A CA 2.008 53.891 52.037 -0.257 0.000 0.627 27 A CB -1.130 17.519 19.000 -0.584 0.000 0.818 27 A HN 0.549 nan 8.150 nan 0.000 0.445 28 A N -0.499 122.290 122.820 -0.051 0.000 1.968 28 A HA -0.090 4.227 4.320 -0.004 0.000 0.217 28 A C 2.088 179.676 177.584 0.007 0.000 1.169 28 A CA 1.624 53.727 52.037 0.110 0.000 0.638 28 A CB -0.335 18.802 19.000 0.229 0.000 0.812 28 A HN 0.568 nan 8.150 nan 0.000 0.446 29 K N -0.316 120.082 120.400 -0.003 0.000 2.025 29 K HA 0.017 4.335 4.320 -0.004 0.000 0.207 29 K C 1.758 178.343 176.600 -0.025 0.000 1.049 29 K CA 1.290 57.572 56.287 -0.008 0.000 0.933 29 K CB -0.368 32.134 32.500 0.002 0.000 0.714 29 K HN 0.418 nan 8.250 nan 0.000 0.438 30 L N 1.316 122.525 121.223 -0.023 0.000 2.141 30 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 30 L C 2.558 179.412 176.870 -0.025 0.000 1.094 30 L CA 1.020 55.865 54.840 0.009 0.000 0.763 30 L CB -0.256 41.836 42.059 0.055 0.000 0.908 30 L HN 0.141 nan 8.230 nan 0.000 0.437 31 K N 0.098 120.377 120.400 -0.202 0.000 2.148 31 K HA -0.149 4.168 4.320 -0.004 0.000 0.204 31 K C 1.956 178.396 176.600 -0.266 0.000 1.050 31 K CA 1.367 57.313 56.287 -0.568 0.000 0.942 31 K CB 0.104 32.117 32.500 -0.811 0.000 0.724 31 K HN 0.324 nan 8.250 nan 0.000 0.446 32 A N 0.862 123.603 122.820 -0.130 0.000 1.901 32 A HA 0.048 4.366 4.320 -0.004 0.000 0.210 32 A C 0.529 178.096 177.584 -0.030 0.000 1.208 32 A CA 0.472 52.469 52.037 -0.066 0.000 0.644 32 A CB 0.144 19.119 19.000 -0.041 0.000 0.863 32 A HN 0.226 nan 8.150 nan 0.000 0.454 33 N N 1.214 119.903 118.700 -0.018 0.000 2.851 33 N HA 0.315 5.053 4.740 -0.004 0.000 0.248 33 N C -3.116 172.402 175.510 0.012 0.000 1.221 33 N CA -1.179 51.871 53.050 -0.000 0.000 0.847 33 N CB 0.871 39.358 38.487 -0.000 0.000 1.150 33 N HN 0.092 nan 8.380 nan 0.000 0.507 34 P HA -0.025 nan 4.420 nan 0.000 0.265 34 P C -0.204 177.115 177.300 0.032 0.000 1.187 34 P CA 0.326 63.453 63.100 0.044 0.000 0.766 34 P CB 0.584 32.317 31.700 0.054 0.000 0.820 35 Q N 3.718 123.539 119.800 0.035 0.000 2.849 35 Q HA 0.192 4.530 4.340 -0.004 0.000 0.289 35 Q C -1.831 174.183 176.000 0.024 0.000 1.012 35 Q CA -1.619 54.197 55.803 0.023 0.000 0.899 35 Q CB 0.987 29.735 28.738 0.018 0.000 1.235 35 Q HN 0.395 nan 8.270 nan 0.000 0.457 36 P HA -0.018 nan 4.420 nan 0.000 0.242 36 P C 0.051 177.359 177.300 0.014 0.000 1.197 36 P CA 0.704 63.819 63.100 0.026 0.000 0.765 36 P CB 0.589 32.305 31.700 0.027 0.000 0.936 37 E N -1.398 118.802 120.200 0.000 0.000 2.810 37 E HA 0.078 4.425 4.350 -0.004 0.000 0.214 37 E C 1.121 177.704 176.600 -0.029 0.000 0.980 37 E CA -0.365 56.022 56.400 -0.022 0.000 1.159 37 E CB 0.083 29.763 29.700 -0.034 0.000 1.047 37 E HN -0.071 nan 8.360 nan 0.000 0.484 38 L N 0.646 121.863 121.223 -0.009 0.000 1.978 38 L HA -0.164 4.173 4.340 -0.004 0.000 0.218 38 L C 1.334 178.200 176.870 -0.006 0.000 1.075 38 L CA 2.056 56.894 54.840 -0.005 0.000 0.767 38 L CB -0.252 41.813 42.059 0.010 0.000 0.890 38 L HN 0.248 nan 8.230 nan 0.000 0.434 39 L N -0.154 121.070 121.223 0.002 0.000 2.848 39 L HA 0.116 4.454 4.340 -0.004 0.000 0.240 39 L C 0.681 177.551 176.870 -0.001 0.000 1.232 39 L CA -0.313 54.534 54.840 0.012 0.000 1.031 39 L CB -0.271 41.805 42.059 0.029 0.000 1.338 39 L HN 0.133 nan 8.230 nan 0.000 0.509 40 K N 0.289 120.654 120.400 -0.058 0.000 2.561 40 K HA -0.091 4.227 4.320 -0.004 0.000 0.280 40 K C 0.478 177.036 176.600 -0.071 0.000 0.975 40 K CA 0.730 56.930 56.287 -0.144 0.000 1.024 40 K CB 0.148 32.439 32.500 -0.348 0.000 0.883 40 K HN 0.380 nan 8.250 nan 0.000 0.496 41 H N -0.752 118.340 119.070 0.037 0.000 3.898 41 H HA -0.187 4.367 4.556 -0.004 0.000 0.171 41 H C -0.388 174.963 175.328 0.038 0.000 0.920 41 H CA 1.057 57.126 56.048 0.035 0.000 1.238 41 H CB -0.577 29.204 29.762 0.031 0.000 0.997 41 H HN 0.477 nan 8.280 nan 0.000 0.380 42 K N 1.776 122.260 120.400 0.140 0.000 2.218 42 K HA 0.469 4.787 4.320 -0.004 0.000 0.276 42 K C -0.073 176.576 176.600 0.081 0.000 1.022 42 K CA -0.243 56.103 56.287 0.099 0.000 0.946 42 K CB 2.402 34.948 32.500 0.078 0.000 1.000 42 K HN -0.105 nan 8.250 nan 0.000 0.468 43 V N 4.726 124.684 119.914 0.073 0.000 2.444 43 V HA 0.365 4.483 4.120 -0.004 0.000 0.294 43 V C -0.130 175.997 176.094 0.054 0.000 1.022 43 V CA -0.791 61.545 62.300 0.060 0.000 0.850 43 V CB 1.142 33.003 31.823 0.063 0.000 0.992 43 V HN 0.597 nan 8.190 nan 0.000 0.426 44 I N 3.585 124.175 120.570 0.033 0.000 2.525 44 I HA 0.781 4.949 4.170 -0.004 0.000 0.301 44 I C 0.441 176.565 176.117 0.011 0.000 0.992 44 I CA -0.414 60.900 61.300 0.023 0.000 1.162 44 I CB 1.897 39.903 38.000 0.011 0.000 1.332 44 I HN 0.669 nan 8.210 nan 0.000 0.458 45 A N 3.317 126.140 122.820 0.005 0.000 2.324 45 A HA 0.643 4.961 4.320 -0.004 0.000 0.330 45 A C -0.261 177.273 177.584 -0.084 0.000 1.165 45 A CA -0.431 51.594 52.037 -0.021 0.000 0.813 45 A CB 1.318 20.326 19.000 0.014 0.000 1.197 45 A HN 0.578 nan 8.150 nan 0.000 0.484 46 S N 1.481 117.109 115.700 -0.120 0.000 2.328 46 S HA 0.294 4.761 4.470 -0.004 0.000 0.204 46 S C -0.672 173.777 174.600 -0.252 0.000 1.475 46 S CA -0.447 57.696 58.200 -0.095 0.000 1.148 46 S CB -0.684 62.508 63.200 -0.013 0.000 1.077 46 S HN 0.692 nan 8.310 nan 0.000 0.479 47 C N 5.303 124.333 119.300 -0.450 0.000 2.615 47 C HA 0.372 4.830 4.460 -0.004 0.000 0.503 47 C C 0.113 174.655 174.990 -0.747 0.000 1.039 47 C CA -0.738 57.690 59.018 -0.983 0.000 1.226 47 C CB -2.513 24.882 27.740 -0.576 0.000 1.447 47 C HN 0.771 nan 8.230 nan 0.000 0.572 48 F N 2.106 121.665 119.950 -0.651 0.000 2.600 48 F HA 0.218 4.742 4.527 -0.004 0.000 0.345 48 F C 1.021 176.762 175.800 -0.099 0.000 1.271 48 F CA -0.514 57.345 58.000 -0.236 0.000 1.138 48 F CB -0.322 38.587 39.000 -0.152 0.000 1.449 48 F HN 0.492 nan 8.300 nan 0.000 0.645 49 F N 1.298 121.302 119.950 0.090 0.000 2.502 49 F HA 0.095 4.620 4.527 -0.004 0.000 0.298 49 F C 1.460 177.282 175.800 0.037 0.000 1.111 49 F CA 0.104 58.206 58.000 0.170 0.000 1.445 49 F CB -0.453 38.597 39.000 0.083 0.000 1.081 49 F HN 0.275 nan 8.300 nan 0.000 0.558 50 A N 0.190 123.128 122.820 0.197 0.000 2.331 50 A HA 0.810 5.127 4.320 -0.004 0.000 0.320 50 A C -0.257 177.456 177.584 0.215 0.000 1.138 50 A CA -0.552 51.561 52.037 0.127 0.000 0.790 50 A CB 0.437 19.466 19.000 0.048 0.000 1.206 50 A HN 0.111 nan 8.150 nan 0.000 0.470 51 A N 1.422 124.343 122.820 0.168 0.000 2.340 51 A HA 0.695 5.012 4.320 -0.004 0.000 0.268 51 A C 0.467 178.160 177.584 0.182 0.000 1.100 51 A CA 0.260 52.409 52.037 0.186 0.000 0.803 51 A CB 0.405 19.460 19.000 0.092 0.000 1.043 51 A HN 2.068 nan 8.150 nan 0.000 0.488 52 S N 1.571 117.382 115.700 0.184 0.000 2.548 52 S HA 0.183 4.650 4.470 -0.004 0.000 0.168 52 S C 0.631 175.227 174.600 -0.006 0.000 1.068 52 S CA 0.294 58.582 58.200 0.148 0.000 1.129 52 S CB 0.209 63.575 63.200 0.276 0.000 1.435 52 S HN 0.801 nan 8.310 nan 0.000 0.410 53 T N 2.738 117.268 114.554 -0.040 0.000 2.680 53 T HA -0.229 4.118 4.350 -0.004 0.000 0.268 53 T C 1.803 176.481 174.700 -0.037 0.000 1.033 53 T CA 2.333 64.390 62.100 -0.071 0.000 1.152 53 T CB -0.338 68.515 68.868 -0.025 0.000 0.859 53 T HN 0.757 nan 8.240 nan 0.000 0.452 54 R N -0.564 119.956 120.500 0.033 0.000 2.073 54 R HA -0.039 4.298 4.340 -0.004 0.000 0.229 54 R C 2.408 178.761 176.300 0.088 0.000 1.120 54 R CA 1.803 57.941 56.100 0.063 0.000 0.967 54 R CB -0.457 29.904 30.300 0.101 0.000 0.862 54 R HN 0.273 nan 8.270 nan 0.000 0.436 55 T N 0.551 115.199 114.554 0.157 0.000 2.812 55 T HA -0.050 4.298 4.350 -0.004 0.000 0.264 55 T C 1.719 176.593 174.700 0.291 0.000 1.042 55 T CA 1.160 63.446 62.100 0.309 0.000 1.140 55 T CB -0.194 68.975 68.868 0.501 0.000 0.870 55 T HN 0.287 nan 8.240 nan 0.000 0.445 56 R N 0.595 121.031 120.500 -0.107 0.000 2.094 56 R HA -0.044 4.294 4.340 -0.004 0.000 0.239 56 R C 2.341 178.561 176.300 -0.133 0.000 1.137 56 R CA 1.327 57.101 56.100 -0.543 0.000 0.943 56 R CB -0.413 29.328 30.300 -0.931 0.000 0.850 56 R HN 0.334 nan 8.270 nan 0.000 0.433 57 L N -0.198 120.977 121.223 -0.081 0.000 2.093 57 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 57 L C 2.617 179.499 176.870 0.020 0.000 1.085 57 L CA 1.279 56.106 54.840 -0.022 0.000 0.755 57 L CB -0.617 41.426 42.059 -0.027 0.000 0.904 57 L HN 0.336 nan 8.230 nan 0.000 0.435 58 S N -0.021 115.696 115.700 0.028 0.000 2.359 58 S HA -0.235 4.233 4.470 -0.004 0.000 0.223 58 S C 1.949 176.516 174.600 -0.054 0.000 1.039 58 S CA 1.606 59.786 58.200 -0.034 0.000 1.042 58 S CB -0.326 62.845 63.200 -0.049 0.000 0.915 58 S HN 0.284 nan 8.310 nan 0.000 0.439 59 F N 1.571 121.531 119.950 0.016 0.000 2.095 59 F HA -0.093 4.432 4.527 -0.004 0.000 0.298 59 F C 2.676 178.463 175.800 -0.020 0.000 1.104 59 F CA 1.872 59.888 58.000 0.026 0.000 1.232 59 F CB -0.249 38.815 39.000 0.107 0.000 0.987 59 F HN 0.319 nan 8.300 nan 0.000 0.475 60 E N -0.783 119.527 120.200 0.183 0.000 2.072 60 E HA -0.169 4.178 4.350 -0.004 0.000 0.191 60 E C 2.112 178.745 176.600 0.055 0.000 0.985 60 E CA 1.734 58.165 56.400 0.052 0.000 0.801 60 E CB -0.318 29.419 29.700 0.062 0.000 0.750 60 E HN 0.349 nan 8.360 nan 0.000 0.452 61 T N 0.732 115.338 114.554 0.086 0.000 2.708 61 T HA -0.135 4.212 4.350 -0.004 0.000 0.266 61 T C 2.160 176.874 174.700 0.024 0.000 1.037 61 T CA 1.365 63.513 62.100 0.080 0.000 1.146 61 T CB -0.238 68.635 68.868 0.009 0.000 0.865 61 T HN 0.048 nan 8.240 nan 0.000 0.435 62 S N 1.242 116.920 115.700 -0.036 0.000 2.374 62 S HA -0.144 4.324 4.470 -0.004 0.000 0.227 62 S C 2.100 176.692 174.600 -0.014 0.000 1.037 62 S CA 1.404 59.568 58.200 -0.060 0.000 1.024 62 S CB -0.448 62.681 63.200 -0.119 0.000 0.861 62 S HN 0.392 nan 8.310 nan 0.000 0.456 63 M N 0.419 120.006 119.600 -0.020 0.000 2.065 63 M HA -0.148 4.329 4.480 -0.004 0.000 0.259 63 M C 2.170 178.399 176.300 -0.118 0.000 1.069 63 M CA 1.527 56.775 55.300 -0.087 0.000 1.110 63 M CB -0.532 31.953 32.600 -0.191 0.000 1.328 63 M HN 0.335 nan 8.290 nan 0.000 0.405 64 H N -0.326 118.763 119.070 0.031 0.000 2.423 64 H HA -0.010 4.544 4.556 -0.004 0.000 0.297 64 H C 2.143 177.479 175.328 0.013 0.000 1.075 64 H CA 1.093 57.153 56.048 0.019 0.000 1.342 64 H CB -0.219 29.549 29.762 0.011 0.000 1.395 64 H HN 0.254 nan 8.280 nan 0.000 0.530 65 R N 0.567 121.136 120.500 0.116 0.000 2.189 65 R HA -0.003 4.335 4.340 -0.004 0.000 0.223 65 R C 1.897 178.231 176.300 0.057 0.000 1.092 65 R CA 0.419 56.562 56.100 0.072 0.000 0.989 65 R CB -0.188 30.137 30.300 0.041 0.000 0.876 65 R HN 0.330 nan 8.270 nan 0.000 0.457 66 L N -1.011 120.239 121.223 0.046 0.000 2.640 66 L HA 0.243 4.581 4.340 -0.004 0.000 0.230 66 L C 0.965 177.852 176.870 0.029 0.000 1.123 66 L CA 0.376 55.237 54.840 0.034 0.000 0.900 66 L CB 0.475 42.551 42.059 0.029 0.000 1.146 66 L HN 0.296 nan 8.230 nan 0.000 0.484 67 G N 0.284 109.112 108.800 0.048 0.000 2.141 67 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.242 67 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.242 67 G C 0.323 175.254 174.900 0.052 0.000 0.982 67 G CA -0.014 45.118 45.100 0.053 0.000 0.662 67 G HN 0.453 nan 8.290 nan 0.000 0.527 68 A N -0.166 122.674 122.820 0.032 0.000 2.304 68 A HA 0.833 5.151 4.320 -0.004 0.000 0.271 68 A C 0.849 178.450 177.584 0.028 0.000 1.091 68 A CA 0.783 52.833 52.037 0.022 0.000 0.812 68 A CB 0.799 19.798 19.000 -0.002 0.000 1.056 68 A HN 0.925 nan 8.150 nan 0.000 0.489 69 S N -1.095 114.637 115.700 0.053 0.000 2.652 69 S HA 0.590 5.058 4.470 -0.004 0.000 0.270 69 S C -0.400 174.206 174.600 0.010 0.000 1.243 69 S CA -0.403 57.842 58.200 0.075 0.000 0.999 69 S CB 1.057 64.312 63.200 0.091 0.000 0.973 69 S HN 0.683 nan 8.310 nan 0.000 0.544 70 V N 2.291 122.223 119.914 0.030 0.000 2.638 70 V HA 0.615 4.733 4.120 -0.004 0.000 0.306 70 V C -0.466 175.647 176.094 0.031 0.000 1.052 70 V CA -0.844 61.452 62.300 -0.007 0.000 0.885 70 V CB 1.356 33.141 31.823 -0.064 0.000 0.999 70 V HN 0.717 nan 8.190 nan 0.000 0.424 71 V N 1.098 121.024 119.914 0.021 0.000 2.864 71 V HA 1.157 5.274 4.120 -0.004 0.000 0.314 71 V C 0.196 176.291 176.094 0.002 0.000 1.073 71 V CA 0.139 62.458 62.300 0.031 0.000 0.956 71 V CB 1.342 33.195 31.823 0.050 0.000 1.023 71 V HN 1.420 nan 8.190 nan 0.000 0.435 72 G N 1.964 110.767 108.800 0.005 0.000 2.325 72 G HA2 0.672 4.630 3.960 -0.004 0.000 0.295 72 G HA3 0.672 4.630 3.960 -0.004 0.000 0.295 72 G C -1.588 173.294 174.900 -0.030 0.000 1.274 72 G CA -0.075 44.950 45.100 -0.125 0.000 0.857 72 G HN 1.878 nan 8.290 nan 0.000 0.499 73 F N -0.998 118.920 119.950 -0.053 0.000 2.686 73 F HA 0.883 5.408 4.527 -0.004 0.000 0.311 73 F C -0.228 175.550 175.800 -0.037 0.000 1.128 73 F CA -0.948 57.014 58.000 -0.063 0.000 0.946 73 F CB 1.788 40.728 39.000 -0.100 0.000 1.336 73 F HN 0.944 nan 8.300 nan 0.000 0.457 74 S N -0.229 115.594 115.700 0.205 0.000 2.538 74 S HA 0.575 5.043 4.470 -0.004 0.000 0.288 74 S C -1.232 173.466 174.600 0.163 0.000 1.108 74 S CA -0.498 57.786 58.200 0.141 0.000 0.971 74 S CB 1.471 64.679 63.200 0.013 0.000 1.041 74 S HN 1.214 nan 8.310 nan 0.000 0.483 75 D N 1.352 121.855 120.400 0.171 0.000 4.353 75 D HA -0.158 4.480 4.640 -0.004 0.000 0.242 75 D C -0.662 175.704 176.300 0.110 0.000 1.063 75 D CA 0.640 54.715 54.000 0.125 0.000 1.224 75 D CB -0.925 39.921 40.800 0.077 0.000 0.831 75 D HN 0.567 nan 8.370 nan 0.000 0.405 76 S N 2.860 118.634 115.700 0.123 0.000 3.965 76 S HA 0.493 4.961 4.470 -0.004 0.000 0.195 76 S C 1.647 176.269 174.600 0.038 0.000 1.449 76 S CA -0.099 58.142 58.200 0.069 0.000 0.965 76 S CB 0.859 64.135 63.200 0.127 0.000 1.459 76 S HN 0.623 nan 8.310 nan 0.000 0.476 77 A N 2.211 125.045 122.820 0.024 0.000 2.024 77 A HA -0.059 4.258 4.320 -0.004 0.000 0.220 77 A C 1.248 178.832 177.584 -0.001 0.000 1.164 77 A CA 1.286 53.328 52.037 0.010 0.000 0.643 77 A CB -0.176 18.828 19.000 0.007 0.000 0.806 77 A HN 0.646 nan 8.150 nan 0.000 0.451 78 N N -2.142 116.553 118.700 -0.008 0.000 2.542 78 N HA 0.088 4.826 4.740 -0.004 0.000 0.253 78 N C -1.144 174.348 175.510 -0.029 0.000 1.461 78 N CA -0.027 53.014 53.050 -0.015 0.000 1.115 78 N CB 0.599 39.077 38.487 -0.015 0.000 1.439 78 N HN 0.048 nan 8.380 nan 0.000 0.533 79 T N -0.040 114.490 114.554 -0.040 0.000 2.780 79 T HA 0.125 4.472 4.350 -0.004 0.000 0.294 79 T C 1.322 175.982 174.700 -0.068 0.000 0.949 79 T CA -0.152 61.895 62.100 -0.088 0.000 1.074 79 T CB 1.160 69.918 68.868 -0.183 0.000 0.910 79 T HN 0.215 nan 8.240 nan 0.000 0.501 80 S N 3.453 119.105 115.700 -0.081 0.000 2.428 80 S HA -0.160 4.307 4.470 -0.004 0.000 0.240 80 S C 1.830 176.407 174.600 -0.038 0.000 1.036 80 S CA 1.282 59.451 58.200 -0.052 0.000 1.009 80 S CB -0.467 62.705 63.200 -0.047 0.000 0.803 80 S HN 0.674 nan 8.310 nan 0.000 0.486 81 L N 0.269 121.479 121.223 -0.022 0.000 2.492 81 L HA 0.247 4.585 4.340 -0.004 0.000 0.223 81 L C 2.275 179.189 176.870 0.074 0.000 1.132 81 L CA 0.744 55.604 54.840 0.032 0.000 0.850 81 L CB -0.572 41.536 42.059 0.082 0.000 0.966 81 L HN 0.384 nan 8.230 nan 0.000 0.454 82 G N -0.467 108.383 108.800 0.083 0.000 2.828 82 G HA2 0.006 3.964 3.960 -0.004 0.000 0.201 82 G HA3 0.006 3.964 3.960 -0.004 0.000 0.201 82 G C 1.370 176.288 174.900 0.030 0.000 1.102 82 G CA -0.039 45.117 45.100 0.095 0.000 0.815 82 G HN 0.139 nan 8.290 nan 0.000 0.590 83 K N -0.205 120.204 120.400 0.016 0.000 2.477 83 K HA 0.283 4.601 4.320 -0.004 0.000 0.208 83 K C 1.525 178.119 176.600 -0.010 0.000 1.117 83 K CA -0.189 56.097 56.287 -0.001 0.000 1.039 83 K CB 0.409 32.908 32.500 -0.001 0.000 0.937 83 K HN 0.063 nan 8.250 nan 0.000 0.570 84 K N -0.577 119.814 120.400 -0.014 0.000 2.108 84 K HA 0.090 4.408 4.320 -0.004 0.000 0.204 84 K C 1.173 177.762 176.600 -0.018 0.000 1.036 84 K CA 1.618 57.895 56.287 -0.018 0.000 0.965 84 K CB 0.666 33.153 32.500 -0.022 0.000 0.804 84 K HN 0.224 nan 8.250 nan 0.000 0.454 85 G N 0.067 108.854 108.800 -0.021 0.000 3.079 85 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.157 85 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.157 85 G C -0.394 174.487 174.900 -0.031 0.000 1.447 85 G CA -0.340 44.746 45.100 -0.024 0.000 0.753 85 G HN 0.279 nan 8.290 nan 0.000 0.989 86 E N 2.383 122.565 120.200 -0.031 0.000 2.354 86 E HA 0.442 4.790 4.350 -0.004 0.000 0.269 86 E C 0.810 177.377 176.600 -0.056 0.000 1.036 86 E CA -0.169 56.206 56.400 -0.042 0.000 0.876 86 E CB 0.772 30.451 29.700 -0.034 0.000 1.009 86 E HN 0.245 nan 8.360 nan 0.000 0.416 87 T N 1.658 116.159 114.554 -0.088 0.000 2.856 87 T HA -0.019 4.329 4.350 -0.004 0.000 0.306 87 T C 1.118 175.726 174.700 -0.153 0.000 1.062 87 T CA -0.637 61.386 62.100 -0.129 0.000 1.083 87 T CB 0.825 69.583 68.868 -0.183 0.000 0.984 87 T HN 0.524 nan 8.240 nan 0.000 0.542 88 L N 2.311 123.420 121.223 -0.191 0.000 2.093 88 L HA 0.148 4.486 4.340 -0.004 0.000 0.208 88 L C 2.737 179.425 176.870 -0.303 0.000 1.085 88 L CA 2.178 56.877 54.840 -0.236 0.000 0.755 88 L CB -1.485 40.378 42.059 -0.327 0.000 0.904 88 L HN 0.944 nan 8.230 nan 0.000 0.435 89 A N -0.654 121.881 122.820 -0.475 0.000 1.917 89 A HA -0.271 4.047 4.320 -0.004 0.000 0.219 89 A C 2.025 179.227 177.584 -0.636 0.000 1.182 89 A CA 2.228 53.690 52.037 -0.958 0.000 0.633 89 A CB -0.854 17.291 19.000 -1.425 0.000 0.819 89 A HN 0.539 nan 8.150 nan 0.000 0.448 90 D N -1.202 118.973 120.400 -0.376 0.000 2.162 90 D HA -0.030 4.608 4.640 -0.004 0.000 0.203 90 D C 2.130 178.352 176.300 -0.130 0.000 0.967 90 D CA 1.554 55.425 54.000 -0.215 0.000 0.840 90 D CB -0.537 40.171 40.800 -0.153 0.000 0.972 90 D HN 0.408 nan 8.370 nan 0.000 0.482 91 T N 1.456 115.953 114.554 -0.096 0.000 2.635 91 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 91 T C 1.892 176.590 174.700 -0.003 0.000 1.040 91 T CA 0.748 62.844 62.100 -0.006 0.000 1.156 91 T CB -0.075 68.848 68.868 0.090 0.000 0.863 91 T HN 0.069 nan 8.240 nan 0.000 0.430 92 I N 1.470 122.024 120.570 -0.027 0.000 2.252 92 I HA -0.073 4.095 4.170 -0.004 0.000 0.245 92 I C 2.670 178.780 176.117 -0.012 0.000 1.102 92 I CA 0.964 62.267 61.300 0.005 0.000 1.385 92 I CB -1.599 36.411 38.000 0.018 0.000 1.064 92 I HN 0.165 nan 8.210 nan 0.000 0.414 93 S N 0.607 116.288 115.700 -0.032 0.000 2.374 93 S HA -0.145 4.323 4.470 -0.004 0.000 0.227 93 S C 2.211 176.767 174.600 -0.075 0.000 1.037 93 S CA 1.420 59.617 58.200 -0.005 0.000 1.024 93 S CB -0.248 62.944 63.200 -0.014 0.000 0.861 93 S HN 0.276 nan 8.310 nan 0.000 0.456 94 V N 1.434 121.270 119.914 -0.129 0.000 2.302 94 V HA -0.036 4.081 4.120 -0.004 0.000 0.243 94 V C 1.957 177.755 176.094 -0.493 0.000 1.036 94 V CA 1.361 63.505 62.300 -0.260 0.000 1.020 94 V CB -0.595 31.101 31.823 -0.212 0.000 0.657 94 V HN 0.414 nan 8.190 nan 0.000 0.453 95 I N 1.565 121.928 120.570 -0.344 0.000 2.567 95 I HA -0.183 3.984 4.170 -0.004 0.000 0.257 95 I C 2.366 178.370 176.117 -0.189 0.000 1.184 95 I CA 1.501 62.596 61.300 -0.342 0.000 1.451 95 I CB -0.493 37.508 38.000 0.001 0.000 1.089 95 I HN 0.389 nan 8.210 nan 0.000 0.441 96 S N -0.623 115.009 115.700 -0.114 0.000 2.547 96 S HA -0.119 4.348 4.470 -0.004 0.000 0.235 96 S C 1.834 176.417 174.600 -0.028 0.000 0.980 96 S CA 1.114 59.297 58.200 -0.029 0.000 0.941 96 S CB -0.961 62.243 63.200 0.006 0.000 0.763 96 S HN 0.626 nan 8.310 nan 0.000 0.532 97 T N -2.565 111.924 114.554 -0.108 0.000 3.086 97 T HA 0.250 4.597 4.350 -0.004 0.000 0.250 97 T C 0.951 175.740 174.700 0.148 0.000 1.074 97 T CA -0.216 61.878 62.100 -0.010 0.000 0.988 97 T CB -0.318 68.530 68.868 -0.034 0.000 0.988 97 T HN 0.361 nan 8.240 nan 0.000 0.530 98 Y N 1.490 121.816 120.300 0.043 0.000 2.559 98 Y HA 0.465 5.013 4.550 -0.004 0.000 0.279 98 Y C 1.254 177.177 175.900 0.040 0.000 1.117 98 Y CA -1.093 57.031 58.100 0.040 0.000 1.263 98 Y CB 0.038 38.525 38.460 0.045 0.000 1.230 98 Y HN 0.297 nan 8.280 nan 0.000 0.528 99 V N -2.788 117.246 119.914 0.200 0.000 3.158 99 V HA 0.528 4.646 4.120 -0.004 0.000 0.315 99 V C 0.199 176.349 176.094 0.093 0.000 1.148 99 V CA -0.782 61.598 62.300 0.133 0.000 1.042 99 V CB 2.187 34.083 31.823 0.121 0.000 1.101 99 V HN -0.076 nan 8.190 nan 0.000 0.448 100 D N 0.644 121.091 120.400 0.078 0.000 2.367 100 D HA 0.532 5.170 4.640 -0.004 0.000 0.207 100 D C 0.539 176.874 176.300 0.058 0.000 1.034 100 D CA 1.389 55.429 54.000 0.066 0.000 0.861 100 D CB 1.334 42.176 40.800 0.070 0.000 0.943 100 D HN 0.992 nan 8.370 nan 0.000 0.515 101 A N 0.189 123.044 122.820 0.058 0.000 2.608 101 A HA 0.655 4.972 4.320 -0.004 0.000 0.292 101 A C -1.690 175.918 177.584 0.040 0.000 1.066 101 A CA -0.604 51.465 52.037 0.053 0.000 0.676 101 A CB 1.117 20.151 19.000 0.055 0.000 1.277 101 A HN 0.006 nan 8.150 nan 0.000 0.413 102 I N 0.830 121.419 120.570 0.032 0.000 2.533 102 I HA 0.484 4.651 4.170 -0.004 0.000 0.290 102 I C -0.975 175.108 176.117 -0.057 0.000 1.056 102 I CA -0.946 60.352 61.300 -0.004 0.000 1.057 102 I CB 2.256 40.266 38.000 0.015 0.000 1.240 102 I HN 0.352 nan 8.210 nan 0.000 0.423 103 V N 7.137 126.968 119.914 -0.139 0.000 2.384 103 V HA 0.551 4.668 4.120 -0.004 0.000 0.287 103 V C -0.094 175.803 176.094 -0.327 0.000 1.020 103 V CA -0.435 61.689 62.300 -0.294 0.000 0.850 103 V CB 1.411 32.922 31.823 -0.519 0.000 0.987 103 V HN 0.727 nan 8.190 nan 0.000 0.436 104 M N 4.056 123.469 119.600 -0.312 0.000 2.518 104 M HA 0.748 5.226 4.480 -0.004 0.000 0.300 104 M C -0.848 175.210 176.300 -0.403 0.000 1.175 104 M CA -0.790 54.340 55.300 -0.283 0.000 0.890 104 M CB 2.510 35.139 32.600 0.050 0.000 1.710 104 M HN 0.466 nan 8.290 nan 0.000 0.453 105 R N 1.307 121.478 120.500 -0.547 0.000 2.589 105 R HA 0.583 4.921 4.340 -0.004 0.000 0.293 105 R C -1.703 174.612 176.300 0.024 0.000 0.963 105 R CA -0.381 55.496 56.100 -0.372 0.000 0.905 105 R CB 1.271 31.224 30.300 -0.578 0.000 1.144 105 R HN 0.921 nan 8.270 nan 0.000 0.459 106 H N 4.586 123.607 119.070 -0.082 0.000 2.974 106 H HA 0.247 4.801 4.556 -0.004 0.000 0.366 106 H C -2.222 173.077 175.328 -0.048 0.000 1.155 106 H CA -1.878 54.142 56.048 -0.047 0.000 1.186 106 H CB 2.834 32.492 29.762 -0.174 0.000 1.799 106 H HN 0.463 nan 8.280 nan 0.000 0.541 107 P HA -0.068 nan 4.420 nan 0.000 0.223 107 P C 0.008 177.350 177.300 0.070 0.000 1.151 107 P CA 0.755 63.818 63.100 -0.062 0.000 0.787 107 P CB 0.906 32.518 31.700 -0.146 0.000 0.788 108 Q N 0.233 120.213 119.800 0.300 0.000 2.230 108 Q HA 0.238 4.576 4.340 -0.004 0.000 0.253 108 Q C -0.331 175.712 176.000 0.072 0.000 0.919 108 Q CA -0.410 55.490 55.803 0.161 0.000 0.908 108 Q CB 0.942 29.769 28.738 0.148 0.000 1.245 108 Q HN -0.013 nan 8.270 nan 0.000 0.437 109 E N 0.272 120.486 120.200 0.023 0.000 2.398 109 E HA 0.349 4.696 4.350 -0.004 0.000 0.263 109 E C 0.715 177.292 176.600 -0.038 0.000 1.046 109 E CA 1.079 57.478 56.400 -0.002 0.000 0.908 109 E CB 0.487 30.188 29.700 0.002 0.000 0.963 109 E HN 0.786 nan 8.360 nan 0.000 0.431 110 G N 1.447 110.218 108.800 -0.049 0.000 2.162 110 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.260 110 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.260 110 G C 1.018 175.845 174.900 -0.121 0.000 0.976 110 G CA 0.632 45.690 45.100 -0.071 0.000 0.655 110 G HN 0.644 nan 8.290 nan 0.000 0.533 111 A N 0.082 122.796 122.820 -0.176 0.000 1.929 111 A HA 0.516 4.834 4.320 -0.004 0.000 0.216 111 A C 2.795 180.215 177.584 -0.273 0.000 1.176 111 A CA 2.309 54.143 52.037 -0.339 0.000 0.628 111 A CB -0.749 17.870 19.000 -0.635 0.000 0.816 111 A HN 1.724 nan 8.150 nan 0.000 0.444 112 A N 0.044 122.754 122.820 -0.183 0.000 1.902 112 A HA -0.155 4.162 4.320 -0.004 0.000 0.217 112 A C 2.217 179.716 177.584 -0.142 0.000 1.181 112 A CA 1.845 53.797 52.037 -0.142 0.000 0.623 112 A CB -0.458 18.486 19.000 -0.092 0.000 0.818 112 A HN 0.552 nan 8.150 nan 0.000 0.443 113 R N -0.429 120.000 120.500 -0.118 0.000 2.075 113 R HA -0.061 4.276 4.340 -0.004 0.000 0.232 113 R C 2.097 178.331 176.300 -0.110 0.000 1.126 113 R CA 1.518 57.552 56.100 -0.111 0.000 0.963 113 R CB -0.512 29.742 30.300 -0.076 0.000 0.858 113 R HN 0.498 nan 8.270 nan 0.000 0.435 114 L N 0.501 121.669 121.223 -0.091 0.000 1.990 114 L HA -0.188 4.150 4.340 -0.004 0.000 0.213 114 L C 2.384 179.279 176.870 0.041 0.000 1.072 114 L CA 2.126 56.953 54.840 -0.022 0.000 0.755 114 L CB -0.626 41.408 42.059 -0.041 0.000 0.889 114 L HN 0.342 nan 8.230 nan 0.000 0.432 115 A N -0.961 121.840 122.820 -0.032 0.000 1.915 115 A HA -0.352 3.965 4.320 -0.004 0.000 0.220 115 A C 2.298 179.865 177.584 -0.029 0.000 1.198 115 A CA 2.823 54.855 52.037 -0.008 0.000 0.647 115 A CB -1.573 17.370 19.000 -0.095 0.000 0.825 115 A HN 0.562 nan 8.150 nan 0.000 0.456 116 T N 0.129 114.562 114.554 -0.201 0.000 2.792 116 T HA -0.184 4.164 4.350 -0.004 0.000 0.268 116 T C 1.406 175.971 174.700 -0.225 0.000 1.059 116 T CA 1.855 63.718 62.100 -0.395 0.000 1.136 116 T CB -0.403 68.204 68.868 -0.435 0.000 0.846 116 T HN 0.776 nan 8.240 nan 0.000 0.489 117 E N -0.945 119.126 120.200 -0.216 0.000 2.474 117 E HA 0.093 4.440 4.350 -0.004 0.000 0.194 117 E C 0.643 176.839 176.600 -0.673 0.000 1.041 117 E CA 0.362 56.508 56.400 -0.424 0.000 0.874 117 E CB 0.180 29.550 29.700 -0.550 0.000 0.914 117 E HN 0.561 nan 8.360 nan 0.000 0.498 118 F N 0.105 120.011 119.950 -0.074 0.000 2.746 118 F HA 0.100 4.625 4.527 -0.004 0.000 0.320 118 F C 1.814 177.586 175.800 -0.046 0.000 1.097 118 F CA -0.138 57.827 58.000 -0.058 0.000 1.195 118 F CB 0.958 39.918 39.000 -0.067 0.000 1.056 118 F HN -0.058 nan 8.300 nan 0.000 0.562 119 S N -1.106 114.638 115.700 0.073 0.000 2.556 119 S HA 0.452 4.920 4.470 -0.004 0.000 0.216 119 S C 1.613 176.251 174.600 0.063 0.000 0.970 119 S CA 0.270 58.510 58.200 0.066 0.000 0.912 119 S CB -0.347 62.883 63.200 0.051 0.000 0.790 119 S HN 0.475 nan 8.310 nan 0.000 0.504 120 G N 4.096 112.920 108.800 0.041 0.000 2.672 120 G HA2 -0.493 3.465 3.960 -0.004 0.000 0.324 120 G HA3 -0.493 3.465 3.960 -0.004 0.000 0.324 120 G C 0.823 175.745 174.900 0.038 0.000 1.286 120 G CA 0.643 45.760 45.100 0.028 0.000 1.004 120 G HN 0.572 nan 8.290 nan 0.000 0.548 121 N N 0.374 119.084 118.700 0.016 0.000 2.223 121 N HA -0.061 4.677 4.740 -0.004 0.000 0.185 121 N C 1.263 176.767 175.510 -0.010 0.000 1.016 121 N CA 1.475 54.518 53.050 -0.011 0.000 0.863 121 N CB -0.371 38.108 38.487 -0.013 0.000 0.983 121 N HN 0.500 nan 8.380 nan 0.000 0.429 122 V N 4.293 124.232 119.914 0.041 0.000 2.446 122 V HA 0.117 4.235 4.120 -0.004 0.000 0.276 122 V C -2.012 174.166 176.094 0.139 0.000 1.030 122 V CA -1.121 61.215 62.300 0.060 0.000 1.033 122 V CB 0.580 32.442 31.823 0.065 0.000 0.993 122 V HN 0.101 nan 8.190 nan 0.000 0.477 123 P HA 0.189 nan 4.420 nan 0.000 0.271 123 P C -0.593 176.858 177.300 0.253 0.000 1.216 123 P CA 0.084 63.271 63.100 0.146 0.000 0.776 123 P CB 1.050 32.740 31.700 -0.018 0.000 0.881 124 V N 4.021 124.189 119.914 0.423 0.000 2.495 124 V HA 0.574 4.691 4.120 -0.004 0.000 0.298 124 V C -1.277 174.876 176.094 0.098 0.000 1.031 124 V CA -0.858 61.511 62.300 0.116 0.000 0.871 124 V CB 1.145 32.936 31.823 -0.053 0.000 0.988 124 V HN 0.170 nan 8.190 nan 0.000 0.432 125 L N 5.133 126.378 121.223 0.036 0.000 2.322 125 L HA 0.564 4.902 4.340 -0.004 0.000 0.281 125 L C 0.038 176.896 176.870 -0.020 0.000 1.014 125 L CA -0.226 54.640 54.840 0.043 0.000 0.815 125 L CB 1.553 43.657 42.059 0.076 0.000 1.247 125 L HN 0.782 nan 8.230 nan 0.000 0.421 126 N N 1.759 120.480 118.700 0.034 0.000 2.414 126 N HA 0.443 5.181 4.740 -0.004 0.000 0.256 126 N C 0.153 175.715 175.510 0.088 0.000 1.029 126 N CA -0.012 53.047 53.050 0.016 0.000 0.948 126 N CB 1.662 40.171 38.487 0.038 0.000 1.102 126 N HN 0.696 nan 8.380 nan 0.000 0.496 127 A N 2.243 125.045 122.820 -0.030 0.000 2.465 127 A HA 0.566 4.884 4.320 -0.004 0.000 0.255 127 A C 0.569 178.060 177.584 -0.156 0.000 1.274 127 A CA 0.263 52.323 52.037 0.038 0.000 0.920 127 A CB -0.580 18.290 19.000 -0.216 0.000 1.033 127 A HN 0.836 nan 8.150 nan 0.000 0.516 128 G N 0.769 109.476 108.800 -0.155 0.000 2.542 128 G HA2 0.348 4.305 3.960 -0.004 0.000 0.391 128 G HA3 0.348 4.305 3.960 -0.004 0.000 0.391 128 G C -1.614 173.232 174.900 -0.091 0.000 1.551 128 G CA -0.225 44.748 45.100 -0.212 0.000 0.946 128 G HN 0.459 nan 8.290 nan 0.000 0.662 129 D N 1.807 122.185 120.400 -0.036 0.000 2.375 129 D HA 0.546 5.183 4.640 -0.004 0.000 0.259 129 D C 1.105 177.413 176.300 0.013 0.000 1.235 129 D CA 0.483 54.479 54.000 -0.006 0.000 0.924 129 D CB 0.726 41.514 40.800 -0.021 0.000 1.143 129 D HN 1.883 nan 8.370 nan 0.000 0.529 130 G N 2.968 111.780 108.800 0.021 0.000 2.596 130 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.295 130 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.295 130 G C 0.854 175.771 174.900 0.029 0.000 1.240 130 G CA 0.849 45.964 45.100 0.025 0.000 0.985 130 G HN 1.095 nan 8.290 nan 0.000 0.555 131 S N 0.616 116.343 115.700 0.045 0.000 2.631 131 S HA 0.137 4.604 4.470 -0.004 0.000 0.217 131 S C 1.354 176.005 174.600 0.084 0.000 0.958 131 S CA 1.073 59.316 58.200 0.072 0.000 0.920 131 S CB -0.016 63.243 63.200 0.098 0.000 0.776 131 S HN 0.824 nan 8.310 nan 0.000 0.517 132 N N 0.598 119.337 118.700 0.065 0.000 2.288 132 N HA 0.037 4.774 4.740 -0.004 0.000 0.199 132 N C -0.050 175.513 175.510 0.088 0.000 1.043 132 N CA 0.396 53.486 53.050 0.067 0.000 0.947 132 N CB 0.300 38.807 38.487 0.034 0.000 1.140 132 N HN 0.251 nan 8.380 nan 0.000 0.490 133 Q N -0.335 119.512 119.800 0.078 0.000 2.297 133 Q HA 0.240 4.578 4.340 -0.004 0.000 0.268 133 Q C -1.183 174.919 176.000 0.169 0.000 1.045 133 Q CA -0.267 55.603 55.803 0.113 0.000 0.861 133 Q CB 1.596 30.387 28.738 0.087 0.000 1.344 133 Q HN 0.504 nan 8.270 nan 0.000 0.452 134 H N 0.813 119.929 119.070 0.077 0.000 3.061 134 H HA 0.256 4.809 4.556 -0.004 0.000 0.210 134 H C -2.258 173.137 175.328 0.111 0.000 1.326 134 H CA -1.693 54.414 56.048 0.098 0.000 1.380 134 H CB 0.442 30.265 29.762 0.101 0.000 2.147 134 H HN 0.260 nan 8.280 nan 0.000 0.562 135 P HA -0.162 nan 4.420 nan 0.000 0.215 135 P C 1.682 179.032 177.300 0.083 0.000 1.157 135 P CA 2.542 65.721 63.100 0.132 0.000 0.868 135 P CB 0.169 31.953 31.700 0.142 0.000 0.788 136 T N -2.305 112.318 114.554 0.116 0.000 2.759 136 T HA -0.263 4.084 4.350 -0.004 0.000 0.269 136 T C 1.954 176.601 174.700 -0.089 0.000 1.042 136 T CA 1.548 63.679 62.100 0.052 0.000 1.140 136 T CB -1.014 67.964 68.868 0.185 0.000 0.864 136 T HN 0.092 nan 8.240 nan 0.000 0.455 137 Q N 1.580 121.182 119.800 -0.329 0.000 2.046 137 Q HA -0.075 4.262 4.340 -0.004 0.000 0.200 137 Q C 2.349 178.304 176.000 -0.075 0.000 0.975 137 Q CA 2.305 57.909 55.803 -0.332 0.000 0.836 137 Q CB -1.091 27.236 28.738 -0.684 0.000 0.896 137 Q HN 0.565 nan 8.270 nan 0.000 0.428 138 T N 1.103 115.630 114.554 -0.047 0.000 2.746 138 T HA -0.090 4.258 4.350 -0.004 0.000 0.267 138 T C 1.723 176.469 174.700 0.077 0.000 1.039 138 T CA 1.388 63.510 62.100 0.036 0.000 1.142 138 T CB -0.292 68.606 68.868 0.049 0.000 0.866 138 T HN 0.229 nan 8.240 nan 0.000 0.444 139 L N 0.719 121.984 121.223 0.071 0.000 2.131 139 L HA -0.023 4.314 4.340 -0.004 0.000 0.210 139 L C 2.442 179.396 176.870 0.140 0.000 1.092 139 L CA 0.820 55.722 54.840 0.102 0.000 0.759 139 L CB -0.591 41.511 42.059 0.073 0.000 0.903 139 L HN 0.272 nan 8.230 nan 0.000 0.435 140 L N -0.508 120.780 121.223 0.109 0.000 2.046 140 L HA -0.231 4.107 4.340 -0.004 0.000 0.208 140 L C 2.120 179.130 176.870 0.233 0.000 1.077 140 L CA 1.709 56.647 54.840 0.163 0.000 0.747 140 L CB -0.330 41.782 42.059 0.088 0.000 0.896 140 L HN 0.262 nan 8.230 nan 0.000 0.432 141 D N 0.044 120.561 120.400 0.195 0.000 2.123 141 D HA -0.151 4.487 4.640 -0.004 0.000 0.200 141 D C 2.392 178.805 176.300 0.188 0.000 0.976 141 D CA 1.504 55.641 54.000 0.228 0.000 0.831 141 D CB -0.173 40.768 40.800 0.234 0.000 0.974 141 D HN 0.408 nan 8.370 nan 0.000 0.469 142 L N 0.159 121.478 121.223 0.160 0.000 1.994 142 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 142 L C 2.515 179.467 176.870 0.136 0.000 1.071 142 L CA 1.019 55.928 54.840 0.116 0.000 0.745 142 L CB -0.571 41.561 42.059 0.121 0.000 0.892 142 L HN -0.028 nan 8.230 nan 0.000 0.431 143 F N 0.561 120.552 119.950 0.068 0.000 2.120 143 F HA -0.323 4.202 4.527 -0.003 0.000 0.300 143 F C 2.434 178.291 175.800 0.095 0.000 1.095 143 F CA 2.086 60.132 58.000 0.077 0.000 1.249 143 F CB -0.149 38.914 39.000 0.105 0.000 0.995 143 F HN -0.018 nan 8.300 nan 0.000 0.480 144 T N 1.103 115.666 114.554 0.016 0.000 2.777 144 T HA -0.133 4.214 4.350 -0.004 0.000 0.266 144 T C 1.990 176.657 174.700 -0.054 0.000 1.040 144 T CA 1.643 63.735 62.100 -0.013 0.000 1.141 144 T CB -0.342 68.657 68.868 0.218 0.000 0.868 144 T HN 0.255 nan 8.240 nan 0.000 0.444 145 I N 1.356 121.925 120.570 -0.002 0.000 2.163 145 I HA -0.270 3.898 4.170 -0.004 0.000 0.243 145 I C 2.835 178.881 176.117 -0.118 0.000 1.085 145 I CA 1.711 62.989 61.300 -0.037 0.000 1.347 145 I CB -0.321 37.675 38.000 -0.006 0.000 1.044 145 I HN 0.372 nan 8.210 nan 0.000 0.408 146 Q N 0.989 120.708 119.800 -0.135 0.000 2.224 146 Q HA -0.253 4.085 4.340 -0.004 0.000 0.203 146 Q C 1.950 177.830 176.000 -0.200 0.000 0.970 146 Q CA 1.787 57.495 55.803 -0.158 0.000 0.865 146 Q CB -0.371 28.292 28.738 -0.125 0.000 0.922 146 Q HN 0.599 nan 8.270 nan 0.000 0.445 147 E N 0.615 120.632 120.200 -0.305 0.000 2.216 147 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 147 E C 1.363 177.833 176.600 -0.218 0.000 0.988 147 E CA 1.574 57.784 56.400 -0.317 0.000 0.834 147 E CB 0.048 29.435 29.700 -0.522 0.000 0.772 147 E HN 0.596 nan 8.360 nan 0.000 0.479 148 T N -2.605 111.807 114.554 -0.236 0.000 3.051 148 T HA 0.084 4.431 4.350 -0.004 0.000 0.255 148 T C 1.665 176.219 174.700 -0.243 0.000 1.085 148 T CA 0.250 62.161 62.100 -0.316 0.000 1.109 148 T CB 0.333 68.881 68.868 -0.534 0.000 0.921 148 T HN -0.010 nan 8.240 nan 0.000 0.488 149 Q N 0.108 119.798 119.800 -0.184 0.000 2.280 149 Q HA 0.452 4.790 4.340 -0.004 0.000 0.228 149 Q C 1.644 177.573 176.000 -0.118 0.000 0.857 149 Q CA 0.732 56.450 55.803 -0.143 0.000 0.939 149 Q CB 0.498 29.161 28.738 -0.125 0.000 1.114 149 Q HN 0.633 nan 8.270 nan 0.000 0.514 150 G N 1.139 109.866 108.800 -0.121 0.000 2.212 150 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.266 150 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.266 150 G C 0.143 174.990 174.900 -0.089 0.000 0.978 150 G CA 0.722 45.765 45.100 -0.095 0.000 0.632 150 G HN 0.378 nan 8.290 nan 0.000 0.537 151 R N -1.426 119.008 120.500 -0.110 0.000 2.752 151 R HA 0.714 5.051 4.340 -0.004 0.000 0.271 151 R C -0.265 175.918 176.300 -0.194 0.000 1.026 151 R CA -1.000 55.026 56.100 -0.123 0.000 0.901 151 R CB 0.353 30.598 30.300 -0.090 0.000 1.243 151 R HN 0.231 nan 8.270 nan 0.000 0.463 152 L N 0.145 121.189 121.223 -0.297 0.000 3.014 152 L HA 0.390 4.727 4.340 -0.004 0.000 0.263 152 L C -0.619 176.041 176.870 -0.349 0.000 1.207 152 L CA -0.090 54.451 54.840 -0.498 0.000 1.017 152 L CB 0.369 41.715 42.059 -1.190 0.000 1.360 152 L HN 0.525 nan 8.230 nan 0.000 0.560 153 D N 0.290 120.594 120.400 -0.161 0.000 2.433 153 D HA 0.252 4.889 4.640 -0.004 0.000 0.236 153 D C -0.185 176.062 176.300 -0.089 0.000 1.026 153 D CA -0.469 53.504 54.000 -0.045 0.000 0.884 153 D CB 1.628 42.445 40.800 0.029 0.000 1.384 153 D HN 0.024 nan 8.370 nan 0.000 0.477 154 N N 0.324 118.965 118.700 -0.099 0.000 2.714 154 N HA -0.207 4.530 4.740 -0.004 0.000 0.253 154 N C -0.782 174.583 175.510 -0.241 0.000 1.024 154 N CA 0.157 53.109 53.050 -0.163 0.000 0.726 154 N CB -1.117 37.304 38.487 -0.110 0.000 0.908 154 N HN 0.285 nan 8.380 nan 0.000 0.542 155 L N 0.034 121.085 121.223 -0.287 0.000 2.334 155 L HA 0.434 4.771 4.340 -0.004 0.000 0.272 155 L C 0.367 176.993 176.870 -0.406 0.000 1.020 155 L CA -0.820 53.852 54.840 -0.279 0.000 0.812 155 L CB 1.028 42.964 42.059 -0.205 0.000 1.264 155 L HN 0.208 nan 8.230 nan 0.000 0.439 156 H N 0.922 119.945 119.070 -0.078 0.000 2.741 156 H HA 0.332 4.885 4.556 -0.004 0.000 0.261 156 H C -0.844 174.522 175.328 0.064 0.000 1.365 156 H CA -0.396 55.682 56.048 0.049 0.000 1.266 156 H CB 0.638 30.512 29.762 0.186 0.000 1.485 156 H HN 0.137 nan 8.280 nan 0.000 0.529 157 V N 2.503 122.436 119.914 0.033 0.000 2.364 157 V HA 0.514 4.631 4.120 -0.004 0.000 0.272 157 V C 0.427 176.655 176.094 0.222 0.000 1.036 157 V CA -0.735 61.593 62.300 0.046 0.000 0.880 157 V CB 0.861 32.607 31.823 -0.130 0.000 0.991 157 V HN 0.784 nan 8.190 nan 0.000 0.460 158 A N 7.482 130.439 122.820 0.229 0.000 2.292 158 A HA 0.905 5.223 4.320 -0.004 0.000 0.319 158 A C -0.287 177.472 177.584 0.291 0.000 1.206 158 A CA -0.623 51.571 52.037 0.262 0.000 0.835 158 A CB 0.801 19.869 19.000 0.113 0.000 1.164 158 A HN 0.798 nan 8.150 nan 0.000 0.505 159 M N 2.890 122.706 119.600 0.360 0.000 2.383 159 M HA 0.582 5.060 4.480 -0.004 0.000 0.325 159 M C -1.082 175.409 176.300 0.319 0.000 1.092 159 M CA -0.726 54.794 55.300 0.367 0.000 0.961 159 M CB 1.676 34.508 32.600 0.387 0.000 1.672 159 M HN 0.343 nan 8.290 nan 0.000 0.438 160 V N 0.546 120.608 119.914 0.247 0.000 2.914 160 V HA 0.993 5.111 4.120 -0.004 0.000 0.314 160 V C 0.445 176.594 176.094 0.092 0.000 1.084 160 V CA 0.020 62.434 62.300 0.190 0.000 0.963 160 V CB 1.210 33.159 31.823 0.211 0.000 1.025 160 V HN 1.179 nan 8.190 nan 0.000 0.432 161 G N 2.594 111.385 108.800 -0.015 0.000 2.846 161 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.225 161 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.225 161 G C -0.565 174.254 174.900 -0.135 0.000 1.285 161 G CA 0.255 45.297 45.100 -0.098 0.000 1.055 161 G HN 0.873 nan 8.290 nan 0.000 0.579 162 D N 2.022 122.394 120.400 -0.047 0.000 2.524 162 D HA 0.524 5.162 4.640 -0.004 0.000 0.222 162 D C 1.735 178.016 176.300 -0.032 0.000 1.142 162 D CA -0.244 53.748 54.000 -0.014 0.000 0.973 162 D CB -0.225 40.615 40.800 0.067 0.000 1.025 162 D HN 0.378 nan 8.370 nan 0.000 0.519 163 L N 2.060 123.240 121.223 -0.071 0.000 2.558 163 L HA 0.106 4.443 4.340 -0.004 0.000 0.225 163 L C 2.254 179.119 176.870 -0.009 0.000 1.128 163 L CA 0.127 54.917 54.840 -0.083 0.000 0.868 163 L CB 0.036 41.994 42.059 -0.167 0.000 1.006 163 L HN 0.233 nan 8.230 nan 0.000 0.454 164 K N 0.273 120.608 120.400 -0.109 0.000 2.098 164 K HA -0.065 4.252 4.320 -0.004 0.000 0.203 164 K C 1.317 177.725 176.600 -0.321 0.000 1.051 164 K CA 1.290 57.406 56.287 -0.284 0.000 0.957 164 K CB 0.233 32.443 32.500 -0.483 0.000 0.738 164 K HN 0.223 nan 8.250 nan 0.000 0.447 165 Y N -0.528 119.806 120.300 0.055 0.000 2.481 165 Y HA 0.270 4.817 4.550 -0.004 0.000 0.247 165 Y C 0.983 176.825 175.900 -0.097 0.000 1.151 165 Y CA -0.294 57.825 58.100 0.032 0.000 1.238 165 Y CB 0.600 39.071 38.460 0.018 0.000 1.179 165 Y HN -0.037 nan 8.280 nan 0.000 0.524 166 G N 1.945 110.679 108.800 -0.111 0.000 2.661 166 G HA2 0.005 3.963 3.960 -0.004 0.000 0.292 166 G HA3 0.005 3.963 3.960 -0.004 0.000 0.292 166 G C 1.288 175.883 174.900 -0.509 0.000 0.781 166 G CA -0.259 44.714 45.100 -0.213 0.000 1.860 166 G HN 0.507 nan 8.290 nan 0.000 0.512 167 R N 1.095 121.445 120.500 -0.249 0.000 2.170 167 R HA -0.190 4.148 4.340 -0.004 0.000 0.242 167 R C 2.174 178.408 176.300 -0.109 0.000 1.145 167 R CA 2.232 58.235 56.100 -0.161 0.000 0.984 167 R CB -0.750 29.572 30.300 0.037 0.000 0.869 167 R HN 0.460 nan 8.270 nan 0.000 0.455 168 T N -0.524 113.999 114.554 -0.052 0.000 2.737 168 T HA -0.111 4.236 4.350 -0.004 0.000 0.265 168 T C 2.091 176.739 174.700 -0.086 0.000 1.038 168 T CA 1.273 63.378 62.100 0.009 0.000 1.144 168 T CB -0.804 68.137 68.868 0.121 0.000 0.866 168 T HN 0.271 nan 8.240 nan 0.000 0.434 169 V N 0.417 120.237 119.914 -0.156 0.000 2.759 169 V HA -0.138 3.980 4.120 -0.004 0.000 0.256 169 V C 2.173 178.216 176.094 -0.085 0.000 1.080 169 V CA 1.508 63.711 62.300 -0.161 0.000 1.101 169 V CB -1.308 30.455 31.823 -0.101 0.000 0.698 169 V HN 0.665 nan 8.190 nan 0.000 0.477 170 H N 0.777 119.789 119.070 -0.097 0.000 2.307 170 H HA -0.040 4.514 4.556 -0.004 0.000 0.303 170 H C 2.684 177.958 175.328 -0.090 0.000 1.073 170 H CA 1.354 57.325 56.048 -0.130 0.000 1.338 170 H CB -0.103 29.617 29.762 -0.070 0.000 1.389 170 H HN 0.481 nan 8.280 nan 0.000 0.503 171 S N 1.093 116.845 115.700 0.088 0.000 2.370 171 S HA -0.159 4.308 4.470 -0.004 0.000 0.226 171 S C 2.127 176.743 174.600 0.027 0.000 1.033 171 S CA 1.084 59.321 58.200 0.061 0.000 1.011 171 S CB -0.338 62.904 63.200 0.070 0.000 0.852 171 S HN 0.170 nan 8.310 nan 0.000 0.457 172 L N 2.013 123.221 121.223 -0.025 0.000 2.042 172 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 172 L C 2.218 179.095 176.870 0.012 0.000 1.076 172 L CA 1.950 56.762 54.840 -0.046 0.000 0.749 172 L CB -1.502 40.422 42.059 -0.225 0.000 0.893 172 L HN 0.262 nan 8.230 nan 0.000 0.432 173 T N -1.154 113.372 114.554 -0.047 0.000 2.674 173 T HA -0.221 4.126 4.350 -0.004 0.000 0.265 173 T C 1.768 176.418 174.700 -0.084 0.000 1.039 173 T CA 1.613 63.618 62.100 -0.159 0.000 1.150 173 T CB -0.252 68.442 68.868 -0.289 0.000 0.864 173 T HN 0.381 nan 8.240 nan 0.000 0.427 174 Q N 0.877 120.652 119.800 -0.043 0.000 1.956 174 Q HA -0.138 4.200 4.340 -0.004 0.000 0.208 174 Q C 2.752 178.791 176.000 0.064 0.000 0.998 174 Q CA 1.913 57.719 55.803 0.005 0.000 0.855 174 Q CB -0.621 28.132 28.738 0.025 0.000 0.928 174 Q HN 0.549 nan 8.270 nan 0.000 0.418 175 A N 0.423 123.299 122.820 0.094 0.000 1.915 175 A HA -0.244 4.074 4.320 -0.004 0.000 0.220 175 A C 1.983 179.733 177.584 0.277 0.000 1.198 175 A CA 1.755 53.890 52.037 0.163 0.000 0.647 175 A CB -0.918 18.183 19.000 0.167 0.000 0.825 175 A HN 0.434 nan 8.150 nan 0.000 0.456 176 L N -1.338 120.052 121.223 0.278 0.000 2.554 176 L HA 0.040 4.378 4.340 -0.004 0.000 0.226 176 L C 2.472 179.594 176.870 0.420 0.000 1.137 176 L CA 0.484 55.568 54.840 0.407 0.000 0.863 176 L CB -0.150 42.154 42.059 0.408 0.000 0.985 176 L HN 0.463 nan 8.230 nan 0.000 0.451 177 A N -0.765 122.216 122.820 0.268 0.000 2.251 177 A HA -0.021 4.297 4.320 -0.004 0.000 0.209 177 A C 1.959 179.610 177.584 0.112 0.000 1.187 177 A CA 0.356 52.510 52.037 0.195 0.000 0.823 177 A CB -0.083 18.966 19.000 0.082 0.000 0.846 177 A HN 0.245 nan 8.150 nan 0.000 0.486 178 K N -1.115 119.324 120.400 0.065 0.000 2.426 178 K HA 0.196 4.514 4.320 -0.004 0.000 0.193 178 K C -0.717 175.688 176.600 -0.325 0.000 1.028 178 K CA 0.178 56.378 56.287 -0.146 0.000 1.047 178 K CB 0.111 32.451 32.500 -0.267 0.000 0.821 178 K HN 0.499 nan 8.250 nan 0.000 0.513 179 F N 0.892 120.876 119.950 0.058 0.000 2.509 179 F HA 0.239 4.763 4.527 -0.004 0.000 0.334 179 F C 0.476 176.296 175.800 0.033 0.000 1.060 179 F CA -1.168 56.855 58.000 0.039 0.000 0.997 179 F CB 0.926 39.944 39.000 0.031 0.000 1.271 179 F HN -0.161 nan 8.300 nan 0.000 0.488 180 D N -0.139 120.379 120.400 0.197 0.000 2.198 180 D HA 0.423 5.060 4.640 -0.004 0.000 0.247 180 D C 0.668 177.001 176.300 0.055 0.000 1.010 180 D CA 0.022 54.081 54.000 0.099 0.000 0.880 180 D CB 1.740 42.578 40.800 0.063 0.000 1.209 180 D HN 0.803 nan 8.370 nan 0.000 0.451 181 G N 1.675 110.486 108.800 0.020 0.000 2.141 181 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.242 181 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.242 181 G C 0.077 174.902 174.900 -0.125 0.000 0.982 181 G CA -0.449 44.625 45.100 -0.043 0.000 0.662 181 G HN 0.491 nan 8.290 nan 0.000 0.527 182 N N 0.302 118.936 118.700 -0.110 0.000 2.529 182 N HA 0.460 5.197 4.740 -0.004 0.000 0.278 182 N C 0.085 175.367 175.510 -0.381 0.000 1.146 182 N CA -0.032 52.830 53.050 -0.313 0.000 0.980 182 N CB 0.962 39.244 38.487 -0.342 0.000 1.124 182 N HN 0.317 nan 8.380 nan 0.000 0.458 183 R N 1.854 122.004 120.500 -0.583 0.000 2.409 183 R HA 0.353 4.691 4.340 -0.004 0.000 0.313 183 R C -1.101 174.797 176.300 -0.669 0.000 0.953 183 R CA -0.521 55.297 56.100 -0.470 0.000 0.849 183 R CB 0.613 30.684 30.300 -0.380 0.000 1.171 183 R HN 0.383 nan 8.270 nan 0.000 0.458 184 F N 3.222 122.956 119.950 -0.360 0.000 2.422 184 F HA 0.398 4.923 4.527 -0.003 0.000 0.333 184 F C -0.367 175.014 175.800 -0.699 0.000 1.095 184 F CA -0.645 57.062 58.000 -0.488 0.000 1.038 184 F CB 1.083 39.709 39.000 -0.623 0.000 1.156 184 F HN 0.343 nan 8.300 nan 0.000 0.483 185 Y N 2.328 122.552 120.300 -0.128 0.000 2.328 185 Y HA 0.476 5.023 4.550 -0.005 0.000 0.333 185 Y C -0.984 174.936 175.900 0.033 0.000 0.958 185 Y CA -1.249 56.832 58.100 -0.032 0.000 1.167 185 Y CB 0.634 39.033 38.460 -0.100 0.000 1.151 185 Y HN 0.317 nan 8.280 nan 0.000 0.470 186 F N 4.318 124.545 119.950 0.460 0.000 2.291 186 F HA 0.441 4.967 4.527 -0.003 0.000 0.368 186 F C -0.240 175.748 175.800 0.314 0.000 1.085 186 F CA -1.579 56.605 58.000 0.306 0.000 1.165 186 F CB 0.142 39.260 39.000 0.196 0.000 1.429 186 F HN 0.337 nan 8.300 nan 0.000 0.503 187 I N 3.300 124.148 120.570 0.464 0.000 2.337 187 I HA 0.598 4.766 4.170 -0.004 0.000 0.291 187 I C 0.237 176.565 176.117 0.352 0.000 1.046 187 I CA 0.125 61.690 61.300 0.441 0.000 1.324 187 I CB 0.468 38.713 38.000 0.408 0.000 1.409 187 I HN 0.639 nan 8.210 nan 0.000 0.494 188 A N 7.424 130.414 122.820 0.284 0.000 2.586 188 A HA 0.799 5.116 4.320 -0.004 0.000 0.291 188 A C -2.971 174.525 177.584 -0.147 0.000 1.062 188 A CA -1.268 50.661 52.037 -0.180 0.000 0.666 188 A CB 1.165 20.098 19.000 -0.111 0.000 1.281 188 A HN 0.366 nan 8.150 nan 0.000 0.421 189 P HA 0.360 nan 4.420 nan 0.000 0.280 189 P C -0.451 176.849 177.300 -0.000 0.000 1.244 189 P CA 0.067 63.132 63.100 -0.059 0.000 0.784 189 P CB 0.579 32.217 31.700 -0.104 0.000 0.913 190 D N 2.381 122.821 120.400 0.068 0.000 2.228 190 D HA -0.183 4.455 4.640 -0.004 0.000 0.203 190 D C 1.812 178.127 176.300 0.026 0.000 0.988 190 D CA 1.612 55.643 54.000 0.051 0.000 0.864 190 D CB -0.467 40.374 40.800 0.069 0.000 0.928 190 D HN 0.408 nan 8.370 nan 0.000 0.469 191 A N -0.314 122.528 122.820 0.037 0.000 2.216 191 A HA 0.040 4.357 4.320 -0.004 0.000 0.214 191 A C 1.426 179.031 177.584 0.036 0.000 1.160 191 A CA 0.732 52.797 52.037 0.047 0.000 0.725 191 A CB -0.111 18.932 19.000 0.073 0.000 0.784 191 A HN 0.298 nan 8.150 nan 0.000 0.472 192 L N -1.658 119.556 121.223 -0.014 0.000 3.519 192 L HA 0.293 4.630 4.340 -0.004 0.000 0.323 192 L C 0.798 177.602 176.870 -0.111 0.000 1.289 192 L CA -0.305 54.503 54.840 -0.053 0.000 1.039 192 L CB 0.023 42.058 42.059 -0.041 0.000 1.438 192 L HN 0.292 nan 8.230 nan 0.000 0.619 193 A N 0.742 123.501 122.820 -0.102 0.000 2.429 193 A HA 0.221 4.539 4.320 -0.004 0.000 0.242 193 A C 0.299 177.747 177.584 -0.226 0.000 1.088 193 A CA -0.164 51.798 52.037 -0.124 0.000 0.784 193 A CB 0.152 19.105 19.000 -0.079 0.000 1.038 193 A HN 0.249 nan 8.150 nan 0.000 0.501 194 M N 1.838 121.241 119.600 -0.328 0.000 2.284 194 M HA 0.230 4.708 4.480 -0.004 0.000 0.351 194 M C -2.168 173.829 176.300 -0.506 0.000 1.443 194 M CA -1.694 53.282 55.300 -0.539 0.000 1.031 194 M CB -0.433 31.560 32.600 -1.011 0.000 1.893 194 M HN 0.334 nan 8.290 nan 0.000 0.456 195 P HA -0.036 nan 4.420 nan 0.000 0.269 195 P C -0.240 176.753 177.300 -0.513 0.000 1.211 195 P CA 0.033 62.831 63.100 -0.503 0.000 0.781 195 P CB 0.444 31.741 31.700 -0.672 0.000 0.877 196 Q N 2.128 121.761 119.800 -0.279 0.000 2.083 196 Q HA -0.193 4.144 4.340 -0.004 0.000 0.198 196 Q C 1.934 177.791 176.000 -0.238 0.000 0.969 196 Q CA 1.802 57.476 55.803 -0.215 0.000 0.838 196 Q CB -1.220 27.473 28.738 -0.074 0.000 0.900 196 Q HN 0.604 nan 8.270 nan 0.000 0.436 197 Y N -0.766 119.414 120.300 -0.200 0.000 2.193 197 Y HA -0.190 4.358 4.550 -0.004 0.000 0.285 197 Y C 1.705 177.473 175.900 -0.219 0.000 1.166 197 Y CA 1.154 59.148 58.100 -0.176 0.000 1.181 197 Y CB -0.665 37.698 38.460 -0.162 0.000 0.976 197 Y HN 0.068 nan 8.280 nan 0.000 0.520 198 I N 0.916 120.901 120.570 -0.976 0.000 2.179 198 I HA -0.270 3.898 4.170 -0.004 0.000 0.242 198 I C 2.534 178.323 176.117 -0.547 0.000 1.088 198 I CA 1.498 62.328 61.300 -0.783 0.000 1.357 198 I CB -1.156 36.246 38.000 -0.998 0.000 1.051 198 I HN 0.406 nan 8.210 nan 0.000 0.409 199 L N 0.223 121.073 121.223 -0.622 0.000 2.042 199 L HA -0.251 4.086 4.340 -0.004 0.000 0.210 199 L C 2.328 179.041 176.870 -0.261 0.000 1.076 199 L CA 1.355 55.799 54.840 -0.660 0.000 0.749 199 L CB -0.717 40.956 42.059 -0.642 0.000 0.893 199 L HN 0.218 nan 8.230 nan 0.000 0.432 200 D N -0.116 120.196 120.400 -0.147 0.000 2.108 200 D HA -0.265 4.372 4.640 -0.004 0.000 0.190 200 D C 2.127 178.421 176.300 -0.010 0.000 0.995 200 D CA 1.459 55.448 54.000 -0.018 0.000 0.834 200 D CB -0.303 40.496 40.800 -0.001 0.000 0.967 200 D HN 0.179 nan 8.370 nan 0.000 0.446 201 M N 0.498 120.069 119.600 -0.047 0.000 2.143 201 M HA -0.199 4.279 4.480 -0.004 0.000 0.258 201 M C 2.105 178.395 176.300 -0.017 0.000 1.071 201 M CA 1.229 56.513 55.300 -0.026 0.000 1.088 201 M CB -0.433 32.144 32.600 -0.038 0.000 1.360 201 M HN 0.055 nan 8.290 nan 0.000 0.404 202 L N -0.074 121.111 121.223 -0.063 0.000 2.083 202 L HA -0.255 4.082 4.340 -0.004 0.000 0.209 202 L C 1.895 178.854 176.870 0.150 0.000 1.083 202 L CA 1.426 56.274 54.840 0.013 0.000 0.752 202 L CB -0.769 41.226 42.059 -0.105 0.000 0.899 202 L HN 0.281 nan 8.230 nan 0.000 0.433 203 D N -0.173 120.336 120.400 0.183 0.000 2.234 203 D HA -0.121 4.516 4.640 -0.004 0.000 0.205 203 D C 1.539 177.907 176.300 0.113 0.000 0.962 203 D CA 0.792 54.915 54.000 0.206 0.000 0.855 203 D CB 0.065 41.007 40.800 0.237 0.000 0.951 203 D HN 0.540 nan 8.370 nan 0.000 0.500 204 E N -0.102 120.145 120.200 0.078 0.000 2.416 204 E HA 0.068 4.415 4.350 -0.004 0.000 0.189 204 E C 1.335 177.963 176.600 0.047 0.000 1.091 204 E CA 0.323 56.755 56.400 0.052 0.000 0.889 204 E CB 0.358 30.081 29.700 0.037 0.000 1.015 204 E HN -0.006 nan 8.360 nan 0.000 0.479 205 K N -0.094 120.344 120.400 0.062 0.000 2.511 205 K HA 0.180 4.498 4.320 -0.004 0.000 0.209 205 K C 0.855 177.497 176.600 0.070 0.000 1.301 205 K CA 0.613 56.936 56.287 0.059 0.000 0.967 205 K CB 1.069 33.608 32.500 0.064 0.000 1.109 205 K HN 0.180 nan 8.250 nan 0.000 0.561 206 G N 1.780 110.633 108.800 0.089 0.000 2.182 206 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.248 206 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.248 206 G C -0.322 174.639 174.900 0.102 0.000 1.042 206 G CA 0.223 45.372 45.100 0.082 0.000 0.775 206 G HN 0.174 nan 8.290 nan 0.000 0.501 207 I N 1.329 122.000 120.570 0.168 0.000 2.325 207 I HA 0.553 4.721 4.170 -0.004 0.000 0.291 207 I C 1.135 177.407 176.117 0.259 0.000 1.019 207 I CA -0.148 61.276 61.300 0.208 0.000 1.302 207 I CB 1.570 39.743 38.000 0.288 0.000 1.401 207 I HN 0.391 nan 8.210 nan 0.000 0.485 208 A N 8.876 131.769 122.820 0.121 0.000 2.545 208 A HA 0.230 4.548 4.320 -0.004 0.000 0.253 208 A C -0.432 177.225 177.584 0.121 0.000 1.074 208 A CA 0.119 52.167 52.037 0.018 0.000 0.760 208 A CB -0.139 18.827 19.000 -0.056 0.000 1.005 208 A HN 0.844 nan 8.150 nan 0.000 0.506 209 W N 1.154 122.427 121.300 -0.044 0.000 3.075 209 W HA 0.715 5.373 4.660 -0.003 0.000 0.334 209 W C -0.697 175.777 176.519 -0.075 0.000 1.243 209 W CA -0.281 56.998 57.345 -0.110 0.000 1.170 209 W CB 0.867 30.299 29.460 -0.047 0.000 1.452 209 W HN 1.251 nan 8.180 nan 0.000 0.572 210 S N 0.481 116.337 115.700 0.259 0.000 2.587 210 S HA 0.760 5.228 4.470 -0.004 0.000 0.269 210 S C -1.565 173.306 174.600 0.452 0.000 1.154 210 S CA -1.053 57.272 58.200 0.207 0.000 0.824 210 S CB 1.770 64.989 63.200 0.030 0.000 1.118 210 S HN 0.580 nan 8.310 nan 0.000 0.462 211 L N 0.903 122.318 121.223 0.319 0.000 2.334 211 L HA 0.805 5.143 4.340 -0.004 0.000 0.276 211 L C -0.811 176.090 176.870 0.052 0.000 1.014 211 L CA -0.666 54.387 54.840 0.354 0.000 0.815 211 L CB 1.142 43.410 42.059 0.347 0.000 1.268 211 L HN 0.799 nan 8.230 nan 0.000 0.428 212 H N -0.742 118.492 119.070 0.274 0.000 2.759 212 H HA 0.306 4.859 4.556 -0.004 0.000 0.354 212 H C 0.431 175.891 175.328 0.220 0.000 1.074 212 H CA -0.359 55.818 56.048 0.215 0.000 1.226 212 H CB 2.074 31.960 29.762 0.208 0.000 1.648 212 H HN 0.706 nan 8.280 nan 0.000 0.529 213 S N 1.631 117.476 115.700 0.241 0.000 2.368 213 S HA -0.183 4.285 4.470 -0.004 0.000 0.226 213 S C 0.892 175.565 174.600 0.122 0.000 1.044 213 S CA 1.349 59.656 58.200 0.177 0.000 1.062 213 S CB -0.140 63.112 63.200 0.086 0.000 0.931 213 S HN 0.681 nan 8.310 nan 0.000 0.440 214 S N -0.565 115.195 115.700 0.100 0.000 2.651 214 S HA 0.604 5.071 4.470 -0.004 0.000 0.279 214 S C 0.615 175.243 174.600 0.047 0.000 1.148 214 S CA -0.916 57.276 58.200 -0.013 0.000 0.837 214 S CB 0.733 63.858 63.200 -0.124 0.000 1.138 214 S HN 0.178 nan 8.310 nan 0.000 0.478 215 I N 0.552 121.133 120.570 0.017 0.000 2.546 215 I HA -0.034 4.134 4.170 -0.004 0.000 0.255 215 I C 2.623 178.717 176.117 -0.038 0.000 1.163 215 I CA 1.009 62.312 61.300 0.004 0.000 1.457 215 I CB -0.411 37.608 38.000 0.031 0.000 1.092 215 I HN 0.809 nan 8.210 nan 0.000 0.434 216 E N 2.056 122.240 120.200 -0.027 0.000 2.153 216 E HA -0.269 4.079 4.350 -0.004 0.000 0.194 216 E C 1.892 178.465 176.600 -0.045 0.000 0.988 216 E CA 1.177 57.566 56.400 -0.018 0.000 0.811 216 E CB 0.000 29.704 29.700 0.006 0.000 0.746 216 E HN 0.541 nan 8.360 nan 0.000 0.466 217 E N -0.289 119.890 120.200 -0.035 0.000 2.187 217 E HA -0.193 4.155 4.350 -0.004 0.000 0.199 217 E C 1.716 178.243 176.600 -0.122 0.000 1.004 217 E CA 1.800 58.190 56.400 -0.017 0.000 0.813 217 E CB 0.214 29.969 29.700 0.093 0.000 0.736 217 E HN 0.297 nan 8.360 nan 0.000 0.468 218 V N -3.650 116.113 119.914 -0.251 0.000 3.392 218 V HA 0.122 4.240 4.120 -0.004 0.000 0.294 218 V C 1.374 177.227 176.094 -0.401 0.000 1.561 218 V CA 0.061 62.087 62.300 -0.457 0.000 1.056 218 V CB 0.348 31.664 31.823 -0.845 0.000 0.882 218 V HN 0.049 nan 8.190 nan 0.000 0.440 219 M N 3.458 122.908 119.600 -0.251 0.000 2.116 219 M HA -0.077 4.400 4.480 -0.004 0.000 0.255 219 M C 1.640 177.806 176.300 -0.223 0.000 1.075 219 M CA 2.684 57.865 55.300 -0.198 0.000 1.087 219 M CB -0.725 31.800 32.600 -0.125 0.000 1.340 219 M HN 0.553 nan 8.290 nan 0.000 0.402 220 A N -1.524 121.159 122.820 -0.227 0.000 2.415 220 A HA 0.194 4.511 4.320 -0.004 0.000 0.248 220 A C 1.546 178.986 177.584 -0.240 0.000 1.299 220 A CA 0.044 51.955 52.037 -0.210 0.000 0.899 220 A CB -0.385 18.506 19.000 -0.181 0.000 0.997 220 A HN 0.490 nan 8.150 nan 0.000 0.506 221 E N -0.332 119.671 120.200 -0.328 0.000 2.511 221 E HA 0.111 4.459 4.350 -0.004 0.000 0.209 221 E C 0.164 176.549 176.600 -0.358 0.000 0.986 221 E CA 0.413 56.571 56.400 -0.403 0.000 0.974 221 E CB 1.092 30.500 29.700 -0.487 0.000 1.030 221 E HN 0.480 nan 8.360 nan 0.000 0.490 222 V N -0.796 118.958 119.914 -0.267 0.000 2.547 222 V HA 0.369 4.486 4.120 -0.004 0.000 0.299 222 V C 0.630 176.690 176.094 -0.057 0.000 1.040 222 V CA -0.623 61.605 62.300 -0.121 0.000 0.913 222 V CB 1.976 33.695 31.823 -0.173 0.000 0.992 222 V HN -0.203 nan 8.190 nan 0.000 0.449 223 D N 3.080 123.490 120.400 0.017 0.000 2.197 223 D HA 0.168 4.805 4.640 -0.004 0.000 0.212 223 D C 0.337 176.630 176.300 -0.011 0.000 0.963 223 D CA 1.365 55.361 54.000 -0.005 0.000 0.864 223 D CB 0.416 41.217 40.800 0.003 0.000 1.009 223 D HN 0.402 nan 8.370 nan 0.000 0.479 224 I N 1.335 121.918 120.570 0.022 0.000 2.465 224 I HA 0.243 4.411 4.170 -0.004 0.000 0.291 224 I C -0.604 175.572 176.117 0.099 0.000 1.014 224 I CA -1.133 60.203 61.300 0.060 0.000 1.093 224 I CB 1.939 39.991 38.000 0.087 0.000 1.267 224 I HN -0.153 nan 8.210 nan 0.000 0.431 225 L N 8.162 129.451 121.223 0.109 0.000 2.295 225 L HA 0.397 4.735 4.340 -0.004 0.000 0.281 225 L C -1.433 175.550 176.870 0.188 0.000 1.018 225 L CA -0.391 54.526 54.840 0.129 0.000 0.841 225 L CB 0.745 42.845 42.059 0.068 0.000 1.218 225 L HN 0.434 nan 8.230 nan 0.000 0.424 226 Y N 6.050 126.409 120.300 0.099 0.000 2.417 226 Y HA 0.531 5.078 4.550 -0.004 0.000 0.336 226 Y C -0.378 175.546 175.900 0.039 0.000 0.961 226 Y CA -0.767 57.382 58.100 0.081 0.000 1.215 226 Y CB 0.794 39.311 38.460 0.096 0.000 1.120 226 Y HN 0.471 nan 8.280 nan 0.000 0.499 227 M N 4.681 124.184 119.600 -0.163 0.000 2.314 227 M HA 0.355 4.833 4.480 -0.004 0.000 0.342 227 M C -0.036 175.941 176.300 -0.538 0.000 1.171 227 M CA -0.311 54.888 55.300 -0.168 0.000 1.098 227 M CB 1.452 34.042 32.600 -0.017 0.000 1.559 227 M HN 0.673 nan 8.290 nan 0.000 0.459 228 T N -0.232 114.150 114.554 -0.286 0.000 2.893 228 T HA 0.545 4.892 4.350 -0.004 0.000 0.293 228 T C -0.444 174.224 174.700 -0.053 0.000 1.027 228 T CA -1.124 60.796 62.100 -0.300 0.000 0.988 228 T CB 2.211 71.046 68.868 -0.056 0.000 1.043 228 T HN 0.793 nan 8.240 nan 0.000 0.461 229 R N 2.072 122.613 120.500 0.069 0.000 2.537 229 R HA 0.431 4.769 4.340 -0.004 0.000 0.280 229 R C -0.728 175.637 176.300 0.108 0.000 1.058 229 R CA -0.450 55.757 56.100 0.179 0.000 1.057 229 R CB 0.238 30.651 30.300 0.188 0.000 0.973 229 R HN 0.579 nan 8.270 nan 0.000 0.438 230 V N 5.257 125.249 119.914 0.130 0.000 2.432 230 V HA 0.059 4.177 4.120 -0.004 0.000 0.271 230 V C 0.207 176.361 176.094 0.100 0.000 1.046 230 V CA -0.212 62.165 62.300 0.130 0.000 0.945 230 V CB 1.163 33.106 31.823 0.199 0.000 0.992 230 V HN 0.813 nan 8.190 nan 0.000 0.471 231 Q N 4.602 124.432 119.800 0.050 0.000 2.324 231 Q HA 0.133 4.470 4.340 -0.004 0.000 0.257 231 Q C 1.284 177.232 176.000 -0.087 0.000 1.080 231 Q CA -0.188 55.601 55.803 -0.023 0.000 0.907 231 Q CB 0.666 29.383 28.738 -0.036 0.000 1.274 231 Q HN 0.659 nan 8.270 nan 0.000 0.434 232 K N 2.822 123.081 120.400 -0.235 0.000 2.148 232 K HA -0.210 4.108 4.320 -0.004 0.000 0.204 232 K C 1.399 177.823 176.600 -0.293 0.000 1.050 232 K CA 1.119 57.087 56.287 -0.531 0.000 0.942 232 K CB 0.033 31.942 32.500 -0.986 0.000 0.724 232 K HN 0.635 nan 8.250 nan 0.000 0.446 233 E N 2.604 122.688 120.200 -0.194 0.000 2.209 233 E HA -0.195 4.153 4.350 -0.004 0.000 0.196 233 E C 1.546 178.083 176.600 -0.106 0.000 0.993 233 E CA 0.858 57.180 56.400 -0.129 0.000 0.819 233 E CB -0.116 29.521 29.700 -0.103 0.000 0.745 233 E HN 0.292 nan 8.360 nan 0.000 0.477 234 R N 0.318 120.753 120.500 -0.108 0.000 2.339 234 R HA 0.057 4.395 4.340 -0.004 0.000 0.199 234 R C -0.073 176.209 176.300 -0.030 0.000 1.018 234 R CA 0.335 56.376 56.100 -0.098 0.000 1.036 234 R CB -0.250 29.985 30.300 -0.109 0.000 0.899 234 R HN 0.171 nan 8.270 nan 0.000 0.473 235 L N -4.444 116.764 121.223 -0.025 0.000 2.892 235 L HA 0.319 4.657 4.340 -0.004 0.000 0.269 235 L C -1.006 175.877 176.870 0.021 0.000 1.058 235 L CA -1.565 53.292 54.840 0.029 0.000 0.923 235 L CB 0.369 42.488 42.059 0.099 0.000 1.518 235 L HN -0.298 nan 8.230 nan 0.000 0.402 236 D N 2.131 122.566 120.400 0.057 0.000 2.401 236 D HA 0.302 4.939 4.640 -0.004 0.000 0.254 236 D C -1.544 174.818 176.300 0.102 0.000 1.192 236 D CA -1.259 52.777 54.000 0.059 0.000 0.885 236 D CB 1.153 41.990 40.800 0.061 0.000 1.147 236 D HN 0.468 nan 8.370 nan 0.000 0.478 237 P HA -0.152 nan 4.420 nan 0.000 0.223 237 P C 0.576 177.973 177.300 0.163 0.000 1.144 237 P CA 0.829 64.002 63.100 0.122 0.000 0.783 237 P CB 0.153 31.888 31.700 0.057 0.000 0.771 238 S N 0.802 116.571 115.700 0.114 0.000 2.387 238 S HA -0.105 4.362 4.470 -0.004 0.000 0.221 238 S C 2.099 176.760 174.600 0.102 0.000 1.041 238 S CA 0.800 59.056 58.200 0.093 0.000 0.959 238 S CB -0.980 62.258 63.200 0.064 0.000 0.843 238 S HN 0.327 nan 8.310 nan 0.000 0.488 239 E N 1.337 121.604 120.200 0.112 0.000 2.085 239 E HA -0.268 4.080 4.350 -0.004 0.000 0.194 239 E C 1.952 178.638 176.600 0.144 0.000 0.994 239 E CA 1.302 57.769 56.400 0.111 0.000 0.801 239 E CB -0.666 29.096 29.700 0.105 0.000 0.743 239 E HN 0.686 nan 8.360 nan 0.000 0.453 240 Y N 0.723 121.054 120.300 0.051 0.000 2.184 240 Y HA 0.009 4.557 4.550 -0.004 0.000 0.290 240 Y C 2.351 178.293 175.900 0.070 0.000 1.129 240 Y CA 1.617 59.753 58.100 0.060 0.000 1.144 240 Y CB -0.392 38.095 38.460 0.046 0.000 0.995 240 Y HN 0.163 nan 8.280 nan 0.000 0.513 241 A N 0.338 123.138 122.820 -0.033 0.000 2.119 241 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 241 A C 2.006 179.534 177.584 -0.093 0.000 1.153 241 A CA 1.330 53.289 52.037 -0.131 0.000 0.692 241 A CB -0.743 18.282 19.000 0.043 0.000 0.799 241 A HN 0.619 nan 8.150 nan 0.000 0.458 242 N N 0.305 118.985 118.700 -0.033 0.000 2.171 242 N HA -0.127 4.611 4.740 -0.004 0.000 0.184 242 N C 1.884 177.387 175.510 -0.011 0.000 1.021 242 N CA 1.998 55.043 53.050 -0.007 0.000 0.854 242 N CB -0.002 38.501 38.487 0.027 0.000 0.994 242 N HN 0.435 nan 8.380 nan 0.000 0.426 243 V N -0.921 118.996 119.914 0.005 0.000 2.535 243 V HA 0.109 4.227 4.120 -0.004 0.000 0.246 243 V C 1.227 177.366 176.094 0.074 0.000 1.045 243 V CA 0.872 63.228 62.300 0.093 0.000 1.058 243 V CB -0.584 31.371 31.823 0.221 0.000 0.689 243 V HN -0.064 nan 8.190 nan 0.000 0.461 244 K N 1.776 122.133 120.400 -0.072 0.000 2.199 244 K HA 0.535 4.853 4.320 -0.004 0.000 0.226 244 K C 0.402 176.949 176.600 -0.087 0.000 1.237 244 K CA 0.698 56.931 56.287 -0.090 0.000 1.170 244 K CB -0.188 32.085 32.500 -0.379 0.000 1.418 244 K HN 0.588 nan 8.250 nan 0.000 0.255 245 A N 2.231 125.002 122.820 -0.082 0.000 2.574 245 A HA 0.087 4.405 4.320 -0.004 0.000 0.170 245 A C 1.089 178.586 177.584 -0.146 0.000 1.617 245 A CA -0.241 51.740 52.037 -0.093 0.000 1.189 245 A CB 0.232 19.183 19.000 -0.082 0.000 1.496 245 A HN 0.501 nan 8.150 nan 0.000 0.505 246 Q N -1.454 118.165 119.800 -0.301 0.000 2.247 246 Q HA 0.348 4.686 4.340 -0.004 0.000 0.211 246 Q C 0.011 175.527 176.000 -0.807 0.000 0.861 246 Q CA 0.444 55.888 55.803 -0.597 0.000 0.949 246 Q CB 0.276 28.503 28.738 -0.852 0.000 1.115 246 Q HN 0.625 nan 8.270 nan 0.000 0.507 247 F N -1.105 118.847 119.950 0.004 0.000 2.798 247 F HA 0.176 4.700 4.527 -0.004 0.000 0.328 247 F C 0.444 176.257 175.800 0.021 0.000 1.098 247 F CA -0.670 57.345 58.000 0.024 0.000 1.172 247 F CB 0.673 39.693 39.000 0.033 0.000 1.072 247 F HN -0.154 nan 8.300 nan 0.000 0.555 248 V N 1.725 121.702 119.914 0.105 0.000 2.785 248 V HA 0.616 4.734 4.120 -0.004 0.000 0.300 248 V C -0.619 175.507 176.094 0.053 0.000 1.062 248 V CA -0.793 61.556 62.300 0.080 0.000 1.029 248 V CB 1.871 33.722 31.823 0.047 0.000 1.024 248 V HN 0.114 nan 8.190 nan 0.000 0.477 249 L N 5.930 127.185 121.223 0.054 0.000 2.329 249 L HA 0.781 5.118 4.340 -0.004 0.000 0.279 249 L C -0.125 176.767 176.870 0.037 0.000 1.014 249 L CA -0.279 54.588 54.840 0.046 0.000 0.814 249 L CB 1.524 43.621 42.059 0.062 0.000 1.257 249 L HN 0.919 nan 8.230 nan 0.000 0.424 250 R N 3.660 124.177 120.500 0.029 0.000 2.888 250 R HA 0.710 5.048 4.340 -0.004 0.000 0.266 250 R C 0.496 176.819 176.300 0.038 0.000 1.020 250 R CA -0.433 55.684 56.100 0.030 0.000 0.963 250 R CB 1.278 31.584 30.300 0.009 0.000 1.197 250 R HN 0.710 nan 8.270 nan 0.000 0.481 251 A N 0.944 123.794 122.820 0.050 0.000 1.978 251 A HA -0.163 4.154 4.320 -0.004 0.000 0.220 251 A C 1.776 179.388 177.584 0.046 0.000 1.170 251 A CA 1.931 54.010 52.037 0.069 0.000 0.636 251 A CB -0.607 18.436 19.000 0.073 0.000 0.810 251 A HN 0.742 nan 8.150 nan 0.000 0.448 252 S N 0.766 116.461 115.700 -0.009 0.000 2.399 252 S HA -0.143 4.325 4.470 -0.004 0.000 0.231 252 S C 1.222 175.723 174.600 -0.165 0.000 1.022 252 S CA 1.248 59.387 58.200 -0.102 0.000 0.983 252 S CB -0.396 62.729 63.200 -0.126 0.000 0.803 252 S HN 0.645 nan 8.310 nan 0.000 0.480 253 D N 1.384 121.763 120.400 -0.034 0.000 2.310 253 D HA 0.031 4.668 4.640 -0.004 0.000 0.212 253 D C 1.500 177.923 176.300 0.206 0.000 0.965 253 D CA 0.597 54.629 54.000 0.054 0.000 0.879 253 D CB -0.127 40.691 40.800 0.030 0.000 0.921 253 D HN 0.373 nan 8.370 nan 0.000 0.510 254 L N 0.337 121.661 121.223 0.168 0.000 2.477 254 L HA 0.010 4.347 4.340 -0.004 0.000 0.220 254 L C 2.170 179.135 176.870 0.159 0.000 1.106 254 L CA 0.170 55.074 54.840 0.108 0.000 0.851 254 L CB -0.406 41.715 42.059 0.103 0.000 0.994 254 L HN 0.209 nan 8.230 nan 0.000 0.462 255 H N 0.217 119.287 119.070 0.000 0.000 2.437 255 H HA -0.200 4.354 4.556 -0.003 0.000 0.296 255 H C 1.537 176.861 175.328 -0.007 0.000 1.121 255 H CA 1.737 57.789 56.048 0.007 0.000 1.255 255 H CB -0.341 29.421 29.762 0.001 0.000 1.366 255 H HN 0.438 nan 8.280 nan 0.000 0.512 256 N N 1.190 119.649 118.700 -0.403 0.000 2.205 256 N HA 0.210 4.948 4.740 -0.004 0.000 0.201 256 N C 0.168 175.546 175.510 -0.220 0.000 1.128 256 N CA 0.293 53.100 53.050 -0.405 0.000 0.867 256 N CB 0.244 38.371 38.487 -0.601 0.000 0.996 256 N HN 0.494 nan 8.380 nan 0.000 0.503 257 A N 1.072 123.786 122.820 -0.177 0.000 2.351 257 A HA 0.349 4.667 4.320 -0.004 0.000 0.257 257 A C 0.271 177.767 177.584 -0.147 0.000 1.087 257 A CA -0.407 51.502 52.037 -0.213 0.000 0.798 257 A CB 0.396 19.177 19.000 -0.364 0.000 1.033 257 A HN 0.209 nan 8.150 nan 0.000 0.488 258 K N 0.534 120.855 120.400 -0.132 0.000 2.494 258 K HA 0.211 4.529 4.320 -0.004 0.000 0.273 258 K C 1.324 177.953 176.600 0.049 0.000 0.970 258 K CA 0.797 57.050 56.287 -0.057 0.000 0.963 258 K CB 0.369 32.830 32.500 -0.065 0.000 0.913 258 K HN 0.737 nan 8.250 nan 0.000 0.502 259 A N 2.648 125.507 122.820 0.065 0.000 1.969 259 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 259 A C 1.522 179.150 177.584 0.073 0.000 1.169 259 A CA 1.602 53.704 52.037 0.108 0.000 0.635 259 A CB -0.588 18.422 19.000 0.017 0.000 0.810 259 A HN 0.903 nan 8.150 nan 0.000 0.445 260 N N -0.491 118.215 118.700 0.011 0.000 2.331 260 N HA -0.076 4.662 4.740 -0.004 0.000 0.180 260 N C 1.038 176.531 175.510 -0.028 0.000 1.019 260 N CA 0.497 53.521 53.050 -0.043 0.000 0.881 260 N CB -0.484 37.969 38.487 -0.057 0.000 0.972 260 N HN 0.448 nan 8.380 nan 0.000 0.435 261 M N 1.600 121.208 119.600 0.014 0.000 2.251 261 M HA 0.013 4.490 4.480 -0.004 0.000 0.343 261 M C -0.664 175.686 176.300 0.083 0.000 1.245 261 M CA 0.798 56.087 55.300 -0.019 0.000 1.061 261 M CB 0.358 32.872 32.600 -0.143 0.000 1.723 261 M HN -0.023 nan 8.290 nan 0.000 0.449 262 K N 4.258 124.668 120.400 0.016 0.000 2.427 262 K HA 0.497 4.815 4.320 -0.004 0.000 0.252 262 K C -1.494 175.177 176.600 0.118 0.000 0.931 262 K CA -0.708 55.611 56.287 0.054 0.000 0.793 262 K CB 2.332 34.763 32.500 -0.116 0.000 1.211 262 K HN 0.547 nan 8.250 nan 0.000 0.426 263 V N 4.567 124.602 119.914 0.201 0.000 2.383 263 V HA 0.363 4.480 4.120 -0.004 0.000 0.275 263 V C 0.277 176.557 176.094 0.310 0.000 1.036 263 V CA -0.683 61.757 62.300 0.234 0.000 0.889 263 V CB 0.784 32.777 31.823 0.283 0.000 0.985 263 V HN 0.488 nan 8.190 nan 0.000 0.459 264 L N 4.635 125.977 121.223 0.199 0.000 2.334 264 L HA 0.718 5.056 4.340 -0.004 0.000 0.270 264 L C -0.431 176.358 176.870 -0.135 0.000 1.018 264 L CA -0.699 54.205 54.840 0.107 0.000 0.811 264 L CB 1.757 43.868 42.059 0.087 0.000 1.271 264 L HN 0.609 nan 8.230 nan 0.000 0.443 265 H N 1.975 120.890 119.070 -0.258 0.000 3.137 265 H HA 0.193 4.747 4.556 -0.004 0.000 0.336 265 H C -2.445 172.746 175.328 -0.229 0.000 1.055 265 H CA -1.123 54.705 56.048 -0.368 0.000 1.349 265 H CB 3.100 32.644 29.762 -0.363 0.000 1.939 265 H HN 0.223 nan 8.280 nan 0.000 0.487 266 P HA -0.015 nan 4.420 nan 0.000 0.226 266 P C -0.246 177.172 177.300 0.197 0.000 1.153 266 P CA 0.062 63.215 63.100 0.089 0.000 0.777 266 P CB 0.482 32.244 31.700 0.103 0.000 0.794 267 L N -1.548 119.901 121.223 0.377 0.000 0.588 267 L HA -0.105 4.232 4.340 -0.004 0.000 0.356 267 L C -2.265 174.695 176.870 0.150 0.000 1.005 267 L CA -0.213 54.721 54.840 0.156 0.000 1.223 267 L CB -1.989 40.126 42.059 0.092 0.000 0.021 267 L HN 0.112 nan 8.230 nan 0.000 0.093 268 P HA 0.349 nan 4.420 nan 0.000 0.278 268 P C -0.869 176.363 177.300 -0.114 0.000 1.238 268 P CA -0.673 62.429 63.100 0.002 0.000 0.794 268 P CB 0.999 32.715 31.700 0.026 0.000 0.955 269 R N 1.496 121.805 120.500 -0.318 0.000 2.536 269 R HA 0.447 4.785 4.340 -0.004 0.000 0.279 269 R C -0.461 175.733 176.300 -0.176 0.000 1.001 269 R CA -0.711 55.114 56.100 -0.458 0.000 1.027 269 R CB 1.003 30.841 30.300 -0.771 0.000 1.096 269 R HN 0.210 nan 8.270 nan 0.000 0.502 270 V N 0.984 120.850 119.914 -0.080 0.000 2.870 270 V HA 0.041 4.159 4.120 -0.004 0.000 0.232 270 V C 0.256 176.348 176.094 -0.004 0.000 1.161 270 V CA 1.197 63.486 62.300 -0.017 0.000 1.204 270 V CB 0.060 31.897 31.823 0.024 0.000 1.003 270 V HN 1.025 nan 8.190 nan 0.000 0.499 271 D N -1.048 119.363 120.400 0.018 0.000 2.583 271 D HA -0.039 4.599 4.640 -0.004 0.000 0.282 271 D C 1.224 177.544 176.300 0.034 0.000 1.485 271 D CA 0.312 54.329 54.000 0.027 0.000 0.834 271 D CB -0.631 40.205 40.800 0.059 0.000 1.258 271 D HN 0.495 nan 8.370 nan 0.000 0.470 272 E N 1.149 121.366 120.200 0.029 0.000 2.158 272 E HA -0.005 4.343 4.350 -0.004 0.000 0.191 272 E C 0.577 177.187 176.600 0.017 0.000 0.982 272 E CA 0.419 56.855 56.400 0.059 0.000 0.823 272 E CB 0.554 30.325 29.700 0.118 0.000 0.766 272 E HN 0.361 nan 8.360 nan 0.000 0.468 273 I N 1.906 122.436 120.570 -0.066 0.000 2.382 273 I HA 0.373 4.541 4.170 -0.004 0.000 0.286 273 I C 0.063 176.147 176.117 -0.055 0.000 1.002 273 I CA -1.056 60.192 61.300 -0.087 0.000 1.135 273 I CB 1.722 39.572 38.000 -0.250 0.000 1.288 273 I HN -0.044 nan 8.210 nan 0.000 0.448 274 A N 3.844 126.665 122.820 0.002 0.000 2.466 274 A HA 0.216 4.534 4.320 -0.004 0.000 0.238 274 A C 1.513 179.127 177.584 0.049 0.000 1.074 274 A CA 0.306 52.357 52.037 0.023 0.000 0.774 274 A CB 0.174 19.193 19.000 0.031 0.000 1.015 274 A HN 0.891 nan 8.150 nan 0.000 0.498 275 T N -1.221 113.367 114.554 0.058 0.000 2.962 275 T HA -0.134 4.213 4.350 -0.004 0.000 0.270 275 T C 0.915 175.678 174.700 0.104 0.000 1.088 275 T CA 1.415 63.571 62.100 0.093 0.000 1.127 275 T CB -0.470 68.445 68.868 0.079 0.000 0.883 275 T HN 0.770 nan 8.240 nan 0.000 0.493 276 D N 1.533 121.982 120.400 0.080 0.000 2.310 276 D HA -0.053 4.584 4.640 -0.004 0.000 0.212 276 D C 1.818 178.180 176.300 0.102 0.000 0.965 276 D CA 0.316 54.363 54.000 0.077 0.000 0.879 276 D CB -0.777 40.056 40.800 0.055 0.000 0.921 276 D HN 0.439 nan 8.370 nan 0.000 0.510 277 V N 0.955 120.947 119.914 0.130 0.000 2.667 277 V HA -0.161 3.956 4.120 -0.004 0.000 0.252 277 V C 1.420 177.633 176.094 0.198 0.000 1.065 277 V CA 1.554 63.959 62.300 0.175 0.000 1.083 277 V CB -0.539 31.410 31.823 0.210 0.000 0.692 277 V HN 0.038 nan 8.190 nan 0.000 0.468 278 D N 0.270 120.797 120.400 0.211 0.000 2.309 278 D HA -0.131 4.506 4.640 -0.004 0.000 0.212 278 D C 1.990 178.357 176.300 0.112 0.000 0.968 278 D CA 1.054 55.176 54.000 0.204 0.000 0.882 278 D CB -0.085 40.871 40.800 0.260 0.000 0.918 278 D HN 0.341 nan 8.370 nan 0.000 0.503 279 K N -0.538 119.920 120.400 0.096 0.000 2.358 279 K HA 0.098 4.416 4.320 -0.004 0.000 0.200 279 K C 0.123 176.754 176.600 0.051 0.000 1.030 279 K CA -0.013 56.312 56.287 0.063 0.000 1.097 279 K CB 0.867 33.400 32.500 0.055 0.000 0.862 279 K HN 0.129 nan 8.250 nan 0.000 0.534 280 T N -0.994 113.601 114.554 0.068 0.000 2.913 280 T HA 0.162 4.510 4.350 -0.004 0.000 0.297 280 T C -1.719 172.982 174.700 0.001 0.000 1.029 280 T CA -1.670 60.458 62.100 0.047 0.000 1.104 280 T CB 1.000 69.942 68.868 0.123 0.000 0.964 280 T HN -0.142 nan 8.240 nan 0.000 0.532 281 P HA -0.150 nan 4.420 nan 0.000 0.224 281 P C 0.976 178.168 177.300 -0.180 0.000 1.142 281 P CA 1.172 64.178 63.100 -0.156 0.000 0.778 281 P CB -0.069 31.443 31.700 -0.313 0.000 0.764 282 H N -0.291 118.827 119.070 0.079 0.000 2.497 282 H HA 0.245 4.799 4.556 -0.004 0.000 0.282 282 H C 0.975 176.381 175.328 0.130 0.000 1.003 282 H CA 0.201 56.289 56.048 0.067 0.000 1.307 282 H CB -0.423 29.372 29.762 0.054 0.000 1.437 282 H HN 0.058 nan 8.280 nan 0.000 0.544 283 A N 1.314 124.248 122.820 0.190 0.000 2.540 283 A HA -0.096 4.222 4.320 -0.004 0.000 0.264 283 A C 0.274 177.816 177.584 -0.070 0.000 1.080 283 A CA 0.247 52.240 52.037 -0.074 0.000 0.776 283 A CB -0.723 18.155 19.000 -0.204 0.000 1.011 283 A HN 0.690 nan 8.150 nan 0.000 0.514 284 W N 4.145 125.188 121.300 -0.427 0.000 1.948 284 W HA 0.147 4.806 4.660 -0.003 0.000 0.300 284 W C -0.176 176.223 176.519 -0.200 0.000 0.890 284 W CA -0.135 57.061 57.345 -0.248 0.000 1.799 284 W CB 0.330 29.747 29.460 -0.072 0.000 1.073 284 W HN 1.048 nan 8.180 nan 0.000 0.499 285 Y N -2.142 118.113 120.300 -0.074 0.000 2.420 285 Y HA 0.027 4.575 4.550 -0.004 0.000 0.292 285 Y C 1.723 177.485 175.900 -0.230 0.000 1.119 285 Y CA 0.755 58.746 58.100 -0.182 0.000 1.229 285 Y CB -1.267 37.001 38.460 -0.322 0.000 1.026 285 Y HN -0.235 nan 8.280 nan 0.000 0.554 286 F N 0.855 120.739 119.950 -0.110 0.000 2.270 286 F HA -0.036 4.489 4.527 -0.004 0.000 0.295 286 F C 2.161 177.843 175.800 -0.198 0.000 1.087 286 F CA 0.573 58.514 58.000 -0.097 0.000 1.365 286 F CB -0.844 38.088 39.000 -0.113 0.000 1.056 286 F HN -0.005 nan 8.300 nan 0.000 0.506 287 Q N 0.250 119.884 119.800 -0.278 0.000 2.124 287 Q HA -0.236 4.102 4.340 -0.004 0.000 0.202 287 Q C 2.231 178.144 176.000 -0.144 0.000 0.977 287 Q CA 1.710 57.267 55.803 -0.410 0.000 0.850 287 Q CB -0.553 27.475 28.738 -1.184 0.000 0.901 287 Q HN 0.508 nan 8.270 nan 0.000 0.429 288 Q N 0.013 119.767 119.800 -0.076 0.000 2.061 288 Q HA -0.237 4.101 4.340 -0.004 0.000 0.204 288 Q C 1.952 178.025 176.000 0.123 0.000 0.984 288 Q CA 1.637 57.512 55.803 0.119 0.000 0.846 288 Q CB -0.250 28.589 28.738 0.169 0.000 0.902 288 Q HN 0.418 nan 8.270 nan 0.000 0.421 289 A N 0.686 123.567 122.820 0.101 0.000 1.865 289 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 289 A C 2.348 179.964 177.584 0.054 0.000 1.191 289 A CA 1.874 53.969 52.037 0.098 0.000 0.623 289 A CB -1.640 17.445 19.000 0.142 0.000 0.826 289 A HN 0.644 nan 8.150 nan 0.000 0.444 290 G N -0.311 108.518 108.800 0.048 0.000 2.505 290 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.220 290 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.220 290 G C 1.353 176.277 174.900 0.040 0.000 1.145 290 G CA 1.218 46.331 45.100 0.022 0.000 0.761 290 G HN 0.727 nan 8.290 nan 0.000 0.571 291 N N 0.485 119.309 118.700 0.206 0.000 2.550 291 N HA 0.025 4.763 4.740 -0.004 0.000 0.186 291 N C 2.192 177.803 175.510 0.168 0.000 1.110 291 N CA 0.256 53.562 53.050 0.426 0.000 0.912 291 N CB -0.033 38.831 38.487 0.628 0.000 0.968 291 N HN 0.344 nan 8.380 nan 0.000 0.448 292 G N 0.912 109.719 108.800 0.012 0.000 2.471 292 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.219 292 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.219 292 G C 1.367 176.120 174.900 -0.245 0.000 1.125 292 G CA 0.245 45.294 45.100 -0.085 0.000 0.775 292 G HN 0.176 nan 8.290 nan 0.000 0.548 293 I N 0.440 120.767 120.570 -0.404 0.000 2.286 293 I HA -0.011 4.157 4.170 -0.004 0.000 0.245 293 I C 2.381 178.178 176.117 -0.534 0.000 1.104 293 I CA 0.852 61.819 61.300 -0.555 0.000 1.397 293 I CB -1.077 36.455 38.000 -0.781 0.000 1.072 293 I HN 0.118 nan 8.210 nan 0.000 0.417 294 F N 1.256 121.143 119.950 -0.105 0.000 2.206 294 F HA 0.013 4.538 4.527 -0.004 0.000 0.298 294 F C 2.647 178.271 175.800 -0.294 0.000 1.090 294 F CA 0.894 58.779 58.000 -0.192 0.000 1.323 294 F CB -1.414 37.442 39.000 -0.240 0.000 1.028 294 F HN -0.018 nan 8.300 nan 0.000 0.492 295 A N 0.411 123.135 122.820 -0.161 0.000 1.902 295 A HA -0.183 4.134 4.320 -0.004 0.000 0.217 295 A C 2.309 179.808 177.584 -0.141 0.000 1.181 295 A CA 1.672 53.598 52.037 -0.185 0.000 0.623 295 A CB -0.676 18.269 19.000 -0.092 0.000 0.818 295 A HN 0.302 nan 8.150 nan 0.000 0.443 296 R N -0.752 119.627 120.500 -0.200 0.000 2.090 296 R HA -0.056 4.282 4.340 -0.004 0.000 0.228 296 R C 2.485 178.713 176.300 -0.120 0.000 1.110 296 R CA 1.392 57.343 56.100 -0.248 0.000 0.973 296 R CB -0.241 29.740 30.300 -0.532 0.000 0.869 296 R HN 0.672 nan 8.270 nan 0.000 0.440 297 Q N -0.190 119.551 119.800 -0.098 0.000 2.124 297 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 297 Q C 2.181 178.181 176.000 -0.000 0.000 0.977 297 Q CA 1.492 57.281 55.803 -0.024 0.000 0.850 297 Q CB -0.129 28.613 28.738 0.008 0.000 0.901 297 Q HN 0.356 nan 8.270 nan 0.000 0.429 298 A N 0.857 123.665 122.820 -0.021 0.000 1.908 298 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 298 A C 2.041 179.634 177.584 0.016 0.000 1.181 298 A CA 1.193 53.222 52.037 -0.013 0.000 0.627 298 A CB -0.605 18.362 19.000 -0.056 0.000 0.818 298 A HN 0.285 nan 8.150 nan 0.000 0.445 299 L N -0.533 120.702 121.223 0.020 0.000 2.017 299 L HA -0.088 4.250 4.340 -0.004 0.000 0.208 299 L C 2.437 179.357 176.870 0.083 0.000 1.073 299 L CA 1.535 56.411 54.840 0.060 0.000 0.745 299 L CB -0.493 41.615 42.059 0.082 0.000 0.894 299 L HN 0.409 nan 8.230 nan 0.000 0.432 300 L N -1.425 119.851 121.223 0.088 0.000 2.083 300 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 300 L C 2.563 179.483 176.870 0.083 0.000 1.083 300 L CA 1.131 56.030 54.840 0.099 0.000 0.752 300 L CB -0.700 41.419 42.059 0.099 0.000 0.899 300 L HN 0.322 nan 8.230 nan 0.000 0.433 301 A N -0.332 122.527 122.820 0.064 0.000 1.855 301 A HA -0.176 4.141 4.320 -0.004 0.000 0.215 301 A C 2.114 179.740 177.584 0.071 0.000 1.191 301 A CA 1.266 53.337 52.037 0.056 0.000 0.613 301 A CB -0.645 18.377 19.000 0.036 0.000 0.829 301 A HN 0.223 nan 8.150 nan 0.000 0.442 302 L N -0.197 121.069 121.223 0.072 0.000 2.012 302 L HA -0.151 4.187 4.340 -0.004 0.000 0.210 302 L C 2.591 179.555 176.870 0.156 0.000 1.073 302 L CA 1.577 56.470 54.840 0.089 0.000 0.748 302 L CB -0.943 41.160 42.059 0.074 0.000 0.891 302 L HN 0.220 nan 8.230 nan 0.000 0.431 303 V N -1.112 118.885 119.914 0.139 0.000 2.548 303 V HA -0.173 3.944 4.120 -0.004 0.000 0.249 303 V C 2.062 178.278 176.094 0.203 0.000 1.055 303 V CA 1.152 63.533 62.300 0.136 0.000 1.065 303 V CB -0.175 31.696 31.823 0.081 0.000 0.681 303 V HN 0.338 nan 8.190 nan 0.000 0.462 304 L N -0.925 120.421 121.223 0.205 0.000 2.693 304 L HA 0.287 4.625 4.340 -0.004 0.000 0.235 304 L C 0.500 177.532 176.870 0.271 0.000 1.127 304 L CA 0.227 55.206 54.840 0.231 0.000 0.914 304 L CB 0.065 42.203 42.059 0.131 0.000 1.193 304 L HN 0.292 nan 8.230 nan 0.000 0.502 305 N N 0.491 119.296 118.700 0.175 0.000 2.372 305 N HA 0.166 4.904 4.740 -0.004 0.000 0.285 305 N C 0.630 175.903 175.510 -0.395 0.000 1.008 305 N CA -0.295 52.722 53.050 -0.054 0.000 0.880 305 N CB 2.022 40.489 38.487 -0.033 0.000 1.239 305 N HN 0.139 nan 8.380 nan 0.000 0.484 306 R N 0.913 120.910 120.500 -0.839 0.000 2.152 306 R HA -0.090 4.247 4.340 -0.004 0.000 0.232 306 R C -0.702 175.316 176.300 -0.470 0.000 1.117 306 R CA 1.322 56.687 56.100 -1.225 0.000 0.981 306 R CB -0.316 29.461 30.300 -0.871 0.000 0.870 306 R HN 0.510 nan 8.270 nan 0.000 0.451 307 D N -0.803 119.436 120.400 -0.269 0.000 2.717 307 D HA 0.255 4.892 4.640 -0.004 0.000 0.223 307 D C -1.550 174.702 176.300 -0.079 0.000 1.240 307 D CA -0.839 53.082 54.000 -0.132 0.000 0.801 307 D CB 0.970 41.705 40.800 -0.107 0.000 1.556 307 D HN 0.009 nan 8.370 nan 0.000 0.462 308 L N 0.789 121.986 121.223 -0.043 0.000 2.312 308 L HA 0.578 4.916 4.340 -0.004 0.000 0.281 308 L C -0.616 176.242 176.870 -0.021 0.000 1.070 308 L CA -0.529 54.297 54.840 -0.024 0.000 0.805 308 L CB 1.582 43.636 42.059 -0.007 0.000 1.174 308 L HN 0.488 nan 8.230 nan 0.000 0.434 309 V N 5.912 125.816 119.914 -0.016 0.000 2.225 309 V HA 0.446 4.564 4.120 -0.004 0.000 0.264 309 V C -0.004 176.087 176.094 -0.006 0.000 1.067 309 V CA -0.339 61.954 62.300 -0.012 0.000 0.903 309 V CB 0.158 31.972 31.823 -0.014 0.000 1.136 309 V HN 0.605 nan 8.190 nan 0.000 0.456 310 L N 0.000 121.221 121.223 -0.003 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 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 0.002 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502