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 1ua2_1_B DATA FIRST_RESID 13 DATA SEQUENCE EKLDFLGEGQ FATVYKARDK NTNQIVAIKK IXXXXXXXXX XXXNRTALRE DATA SEQUENCE IKLLQELSHP NIIGLLDAFG HKSNISLVFD FMETDLEVII KDNSLVLTPS DATA SEQUENCE HIKAYMLMTL QGLEYLHQHW ILHRDLKPNN LLLDENGVLK LADFGLAKSF DATA SEQUENCE GSPNRAYXHQ VVTRWYRAPE LLFGARMYGV GVDMWAVGCI LAELLLRVPF DATA SEQUENCE LPGDSDLDQL TRIFETLGTP TEEQWPDMCS LPDYVTFKSF PGIPLHHIFS DATA SEQUENCE AAGDDLLDLI QGLFLFNPCA RITATQALKM KYFSNRPGPT PGCQLPRPN 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.605 176.600 0.008 0.000 1.382 13 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 13 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 14 K N 2.152 122.550 120.400 -0.003 0.000 2.795 14 K HA -0.066 4.254 4.320 0.000 0.000 0.223 14 K C 1.506 178.194 176.600 0.145 0.000 0.965 14 K CA -0.016 56.291 56.287 0.034 0.000 1.092 14 K CB -0.261 32.200 32.500 -0.064 0.000 0.900 14 K HN 0.422 nan 8.250 nan 0.000 0.483 15 L N 0.520 121.796 121.223 0.088 0.000 2.412 15 L HA -0.425 3.915 4.340 0.000 0.000 0.242 15 L C 0.365 177.304 176.870 0.115 0.000 1.139 15 L CA 2.379 57.262 54.840 0.071 0.000 0.818 15 L CB -0.263 41.810 42.059 0.023 0.000 0.998 15 L HN 0.394 nan 8.230 nan 0.000 0.421 16 D N -4.398 116.097 120.400 0.158 0.000 2.831 16 D HA 0.487 5.128 4.640 0.000 0.000 0.240 16 D C -1.437 175.046 176.300 0.305 0.000 1.183 16 D CA -0.060 54.052 54.000 0.185 0.000 1.079 16 D CB 0.736 41.599 40.800 0.104 0.000 1.262 16 D HN 0.075 nan 8.370 nan 0.000 0.634 17 F N 0.254 120.204 119.950 0.000 0.000 2.588 17 F HA 0.421 4.948 4.527 0.000 0.000 0.318 17 F C -1.058 174.667 175.800 -0.125 0.000 1.155 17 F CA -0.550 57.319 58.000 -0.219 0.000 0.967 17 F CB 1.113 39.943 39.000 -0.283 0.000 1.236 17 F HN 0.222 nan 8.300 nan 0.000 0.455 18 L N 4.735 125.496 121.223 -0.770 0.000 2.590 18 L HA 0.620 4.960 4.340 0.000 0.000 0.227 18 L C 0.731 177.229 176.870 -0.621 0.000 1.099 18 L CA 0.686 55.245 54.840 -0.469 0.000 0.872 18 L CB 0.242 42.192 42.059 -0.182 0.000 1.088 18 L HN 0.973 nan 8.230 nan 0.000 0.479 19 G N -0.056 107.966 108.800 -1.297 0.000 2.355 19 G HA2 -0.010 3.950 3.960 0.000 0.000 0.619 19 G HA3 -0.010 3.950 3.960 0.000 0.000 0.619 19 G C -1.393 173.229 174.900 -0.463 0.000 1.337 19 G CA -0.866 43.842 45.100 -0.655 0.000 0.993 19 G HN -0.049 nan 8.290 nan 0.000 0.599 20 E N -0.334 119.804 120.200 -0.103 0.000 2.239 20 E HA 0.755 5.105 4.350 0.000 0.000 0.261 20 E C 0.364 176.939 176.600 -0.043 0.000 1.016 20 E CA -0.448 55.933 56.400 -0.032 0.000 0.882 20 E CB 2.060 31.810 29.700 0.082 0.000 1.190 20 E HN 1.359 nan 8.360 nan 0.000 0.415 21 G N -0.311 108.468 108.800 -0.035 0.000 2.658 21 G HA2 0.202 4.162 3.960 0.000 0.000 0.292 21 G HA3 0.202 4.162 3.960 0.000 0.000 0.292 21 G C 0.320 175.174 174.900 -0.077 0.000 1.320 21 G CA -0.532 44.539 45.100 -0.048 0.000 0.933 21 G HN 0.523 nan 8.290 nan 0.000 0.476 22 Q N -0.948 118.791 119.800 -0.103 0.000 2.135 22 Q HA -0.274 4.066 4.340 0.000 0.000 0.218 22 Q C 0.687 176.387 176.000 -0.500 0.000 1.058 22 Q CA 2.863 58.515 55.803 -0.251 0.000 0.926 22 Q CB -0.264 28.462 28.738 -0.019 0.000 1.065 22 Q HN 0.483 nan 8.270 nan 0.000 0.433 23 F N -1.775 118.047 119.950 -0.213 0.000 2.835 23 F HA 0.618 5.145 4.527 0.000 0.000 0.342 23 F C -0.205 175.547 175.800 -0.081 0.000 1.202 23 F CA 0.077 57.975 58.000 -0.171 0.000 1.240 23 F CB 1.060 39.905 39.000 -0.258 0.000 1.005 23 F HN 0.079 nan 8.300 nan 0.000 0.507 24 A N -0.627 122.232 122.820 0.066 0.000 2.597 24 A HA 0.800 5.120 4.320 0.000 0.000 0.292 24 A C -0.886 176.736 177.584 0.062 0.000 1.057 24 A CA -0.622 51.461 52.037 0.077 0.000 0.674 24 A CB 1.071 20.115 19.000 0.073 0.000 1.278 24 A HN -0.056 nan 8.150 nan 0.000 0.416 25 T N 0.959 115.570 114.554 0.096 0.000 2.879 25 T HA 0.606 4.956 4.350 0.000 0.000 0.290 25 T C -1.055 173.696 174.700 0.084 0.000 0.993 25 T CA -0.367 61.790 62.100 0.095 0.000 0.975 25 T CB 1.344 70.343 68.868 0.217 0.000 0.981 25 T HN 0.962 nan 8.240 nan 0.000 0.439 26 V N 3.822 123.641 119.914 -0.157 0.000 2.487 26 V HA 0.545 4.665 4.120 0.000 0.000 0.298 26 V C -1.327 174.583 176.094 -0.306 0.000 1.028 26 V CA -0.995 61.238 62.300 -0.111 0.000 0.860 26 V CB 1.070 32.820 31.823 -0.123 0.000 0.991 26 V HN 0.808 nan 8.190 nan 0.000 0.427 27 Y N 2.213 122.496 120.300 -0.028 0.000 2.446 27 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 27 Y C 0.505 176.445 175.900 0.067 0.000 1.055 27 Y CA -0.722 57.394 58.100 0.026 0.000 1.101 27 Y CB 1.832 40.354 38.460 0.103 0.000 1.221 27 Y HN 0.564 nan 8.280 nan 0.000 0.460 28 K N 1.446 121.965 120.400 0.198 0.000 2.136 28 K HA 0.764 5.084 4.320 0.000 0.000 0.237 28 K C -1.040 175.634 176.600 0.124 0.000 1.048 28 K CA 0.073 56.429 56.287 0.115 0.000 0.880 28 K CB 0.370 32.853 32.500 -0.029 0.000 1.105 28 K HN 0.841 nan 8.250 nan 0.000 0.507 29 A N 1.070 123.908 122.820 0.031 0.000 2.602 29 A HA 0.202 4.522 4.320 0.000 0.000 0.301 29 A C -1.768 175.816 177.584 0.001 0.000 0.972 29 A CA -0.934 51.124 52.037 0.035 0.000 0.704 29 A CB 0.396 19.445 19.000 0.082 0.000 1.264 29 A HN 0.758 nan 8.150 nan 0.000 0.410 30 R N 1.953 122.447 120.500 -0.009 0.000 2.202 30 R HA 0.477 4.818 4.340 0.000 0.000 0.334 30 R C -0.582 175.720 176.300 0.003 0.000 1.036 30 R CA -0.702 55.395 56.100 -0.006 0.000 0.878 30 R CB 0.792 31.082 30.300 -0.017 0.000 1.067 30 R HN 0.659 nan 8.270 nan 0.000 0.457 31 D N 2.205 122.614 120.400 0.015 0.000 2.406 31 D HA -0.103 4.537 4.640 0.000 0.000 0.234 31 D C 0.159 176.440 176.300 -0.031 0.000 1.196 31 D CA 0.124 54.133 54.000 0.015 0.000 0.881 31 D CB 0.793 41.613 40.800 0.033 0.000 1.205 31 D HN 0.231 nan 8.370 nan 0.000 0.453 32 K N 2.592 122.945 120.400 -0.079 0.000 2.216 32 K HA -0.261 4.059 4.320 0.000 0.000 0.252 32 K C 0.466 177.014 176.600 -0.087 0.000 1.335 32 K CA 0.982 57.193 56.287 -0.127 0.000 1.323 32 K CB -0.995 31.351 32.500 -0.256 0.000 0.776 32 K HN 0.695 nan 8.250 nan 0.000 0.491 33 N N 0.311 118.975 118.700 -0.060 0.000 2.289 33 N HA -0.211 4.529 4.740 0.000 0.000 0.218 33 N C -1.149 174.345 175.510 -0.025 0.000 0.941 33 N CA 1.627 54.653 53.050 -0.041 0.000 4.169 33 N CB -1.144 37.318 38.487 -0.040 0.000 0.886 33 N HN 0.491 nan 8.380 nan 0.000 0.370 34 T N 1.070 115.613 114.554 -0.017 0.000 2.799 34 T HA 0.218 4.568 4.350 0.000 0.000 0.296 34 T C 1.305 176.001 174.700 -0.007 0.000 0.947 34 T CA 0.176 62.272 62.100 -0.008 0.000 1.141 34 T CB 0.677 69.545 68.868 0.000 0.000 0.891 34 T HN 0.619 nan 8.240 nan 0.000 0.533 35 N N 2.876 121.571 118.700 -0.008 0.000 1.524 35 N HA -0.418 4.322 4.740 0.000 0.000 0.117 35 N C 0.709 176.215 175.510 -0.006 0.000 0.436 35 N CA 1.978 55.023 53.050 -0.008 0.000 0.787 35 N CB -1.301 37.183 38.487 -0.004 0.000 0.665 35 N HN 0.905 nan 8.380 nan 0.000 1.384 36 Q N 1.692 121.494 119.800 0.002 0.000 3.108 36 Q HA -0.123 4.217 4.340 0.000 0.000 0.223 36 Q C -0.464 175.540 176.000 0.007 0.000 1.434 36 Q CA 0.509 56.319 55.803 0.012 0.000 0.695 36 Q CB -0.589 28.161 28.738 0.020 0.000 0.849 36 Q HN 0.447 nan 8.270 nan 0.000 0.406 37 I N 4.067 124.634 120.570 -0.005 0.000 2.496 37 I HA 0.277 4.447 4.170 0.000 0.000 0.285 37 I C 0.047 176.181 176.117 0.030 0.000 1.080 37 I CA -0.381 60.891 61.300 -0.047 0.000 1.404 37 I CB 0.893 38.799 38.000 -0.156 0.000 1.403 37 I HN 0.312 nan 8.210 nan 0.000 0.539 38 V N 5.180 125.121 119.914 0.045 0.000 2.924 38 V HA 0.430 4.550 4.120 0.000 0.000 0.300 38 V C -0.309 175.909 176.094 0.207 0.000 1.227 38 V CA -0.667 61.728 62.300 0.158 0.000 0.954 38 V CB 2.156 34.047 31.823 0.115 0.000 1.055 38 V HN 0.846 nan 8.190 nan 0.000 0.429 39 A N 5.786 128.796 122.820 0.317 0.000 2.362 39 A HA 0.799 5.119 4.320 0.000 0.000 0.276 39 A C -0.699 177.047 177.584 0.269 0.000 1.153 39 A CA 0.001 52.228 52.037 0.316 0.000 0.813 39 A CB 0.084 19.277 19.000 0.322 0.000 1.081 39 A HN 0.664 nan 8.150 nan 0.000 0.507 40 I N 2.224 122.937 120.570 0.238 0.000 2.412 40 I HA 0.275 4.445 4.170 0.000 0.000 0.296 40 I C 0.319 176.561 176.117 0.209 0.000 0.987 40 I CA 0.039 61.455 61.300 0.193 0.000 1.180 40 I CB 1.886 39.997 38.000 0.185 0.000 1.340 40 I HN 0.528 nan 8.210 nan 0.000 0.455 41 K N 5.899 126.402 120.400 0.173 0.000 2.293 41 K HA 0.364 4.684 4.320 0.000 0.000 0.267 41 K C -0.556 176.093 176.600 0.081 0.000 1.010 41 K CA -0.774 55.614 56.287 0.169 0.000 0.875 41 K CB 1.451 34.115 32.500 0.273 0.000 1.106 41 K HN 0.432 nan 8.250 nan 0.000 0.450 42 K N 3.646 124.120 120.400 0.124 0.000 2.130 42 K HA 0.356 4.676 4.320 0.000 0.000 0.268 42 K C -0.557 176.095 176.600 0.086 0.000 0.983 42 K CA -0.555 55.788 56.287 0.093 0.000 0.893 42 K CB 0.770 33.372 32.500 0.169 0.000 1.066 42 K HN 0.361 nan 8.250 nan 0.000 0.450 57 R N -0.127 120.378 120.500 0.009 0.000 2.567 57 R HA -0.327 4.013 4.340 0.000 0.000 0.270 57 R C 1.357 177.664 176.300 0.011 0.000 0.885 57 R CA 2.996 59.101 56.100 0.008 0.000 0.264 57 R CB -1.873 28.430 30.300 0.005 0.000 0.580 57 R HN 0.380 nan 8.270 nan 0.000 0.235 58 T N 0.657 115.217 114.554 0.011 0.000 2.896 58 T HA -0.192 4.158 4.350 0.000 0.000 0.270 58 T C 1.531 176.248 174.700 0.028 0.000 1.104 58 T CA 1.428 63.537 62.100 0.015 0.000 1.115 58 T CB -0.520 68.355 68.868 0.013 0.000 0.843 58 T HN 0.618 nan 8.240 nan 0.000 0.523 59 A N 1.625 124.460 122.820 0.025 0.000 1.848 59 A HA -0.011 4.310 4.320 0.000 0.000 0.211 59 A C 2.084 179.688 177.584 0.034 0.000 1.225 59 A CA 1.277 53.331 52.037 0.028 0.000 0.637 59 A CB -1.092 17.918 19.000 0.016 0.000 0.867 59 A HN 0.351 nan 8.150 nan 0.000 0.463 60 L N 0.297 121.535 121.223 0.025 0.000 2.189 60 L HA -0.209 4.131 4.340 0.000 0.000 0.214 60 L C 2.692 179.585 176.870 0.038 0.000 1.097 60 L CA 1.792 56.648 54.840 0.027 0.000 0.764 60 L CB -0.697 41.374 42.059 0.020 0.000 0.900 60 L HN 0.377 nan 8.230 nan 0.000 0.436 61 R N -0.500 120.023 120.500 0.037 0.000 2.092 61 R HA -0.137 4.203 4.340 0.000 0.000 0.226 61 R C 2.030 178.378 176.300 0.080 0.000 1.140 61 R CA 1.449 57.573 56.100 0.041 0.000 0.910 61 R CB -0.731 29.580 30.300 0.019 0.000 0.822 61 R HN 0.352 nan 8.270 nan 0.000 0.433 62 E N 0.710 120.967 120.200 0.095 0.000 2.209 62 E HA -0.165 4.186 4.350 0.000 0.000 0.196 62 E C 2.088 178.860 176.600 0.287 0.000 0.993 62 E CA 0.969 57.489 56.400 0.200 0.000 0.819 62 E CB -0.116 29.697 29.700 0.189 0.000 0.745 62 E HN 0.384 nan 8.360 nan 0.000 0.477 63 I N 0.878 121.536 120.570 0.148 0.000 2.133 63 I HA -0.235 3.935 4.170 0.000 0.000 0.238 63 I C 2.431 178.600 176.117 0.088 0.000 1.074 63 I CA 0.910 62.261 61.300 0.086 0.000 1.342 63 I CB -0.171 37.845 38.000 0.028 0.000 1.053 63 I HN -0.128 nan 8.210 nan 0.000 0.404 64 K N 0.793 121.241 120.400 0.080 0.000 2.211 64 K HA -0.107 4.213 4.320 0.000 0.000 0.204 64 K C 2.058 178.727 176.600 0.115 0.000 1.047 64 K CA 1.159 57.492 56.287 0.076 0.000 0.935 64 K CB -0.575 31.958 32.500 0.056 0.000 0.728 64 K HN 0.341 nan 8.250 nan 0.000 0.452 65 L N 0.188 121.515 121.223 0.174 0.000 2.083 65 L HA -0.165 4.175 4.340 0.000 0.000 0.209 65 L C 2.246 179.304 176.870 0.314 0.000 1.083 65 L CA 1.023 56.006 54.840 0.240 0.000 0.752 65 L CB -0.110 42.110 42.059 0.270 0.000 0.899 65 L HN 0.178 nan 8.230 nan 0.000 0.433 66 L N -1.134 120.257 121.223 0.280 0.000 2.095 66 L HA -0.177 4.163 4.340 0.000 0.000 0.204 66 L C 2.767 179.684 176.870 0.078 0.000 1.080 66 L CA 0.733 55.637 54.840 0.107 0.000 0.759 66 L CB -0.215 41.771 42.059 -0.122 0.000 0.914 66 L HN 0.313 nan 8.230 nan 0.000 0.439 67 Q N -0.184 119.652 119.800 0.061 0.000 2.112 67 Q HA -0.317 4.024 4.340 0.000 0.000 0.206 67 Q C 1.963 178.005 176.000 0.070 0.000 0.987 67 Q CA 2.003 57.831 55.803 0.041 0.000 0.858 67 Q CB -0.190 28.568 28.738 0.034 0.000 0.905 67 Q HN 0.591 nan 8.270 nan 0.000 0.420 68 E N -0.289 119.971 120.200 0.100 0.000 2.112 68 E HA -0.060 4.290 4.350 0.000 0.000 0.190 68 E C -0.003 176.682 176.600 0.142 0.000 0.979 68 E CA -0.255 56.213 56.400 0.112 0.000 0.814 68 E CB 0.233 30.003 29.700 0.118 0.000 0.762 68 E HN 0.028 nan 8.360 nan 0.000 0.460 69 L N 1.009 122.333 121.223 0.169 0.000 2.578 69 L HA -0.019 4.321 4.340 0.000 0.000 0.279 69 L C 0.007 176.979 176.870 0.169 0.000 1.227 69 L CA 1.018 55.987 54.840 0.216 0.000 0.900 69 L CB 0.718 42.925 42.059 0.246 0.000 1.144 69 L HN -0.137 nan 8.230 nan 0.000 0.496 70 S N 4.742 120.548 115.700 0.175 0.000 2.775 70 S HA 0.484 4.954 4.470 0.000 0.000 0.277 70 S C -1.189 173.303 174.600 -0.180 0.000 1.156 70 S CA -0.534 57.681 58.200 0.025 0.000 1.081 70 S CB 0.030 63.256 63.200 0.044 0.000 1.054 70 S HN 0.766 nan 8.310 nan 0.000 0.482 71 H N 4.108 122.974 119.070 -0.340 0.000 3.123 71 H HA 0.294 4.850 4.556 0.000 0.000 0.346 71 H C -2.738 172.432 175.328 -0.264 0.000 1.138 71 H CA -1.045 54.697 56.048 -0.510 0.000 1.273 71 H CB 2.236 31.350 29.762 -1.081 0.000 1.926 71 H HN 0.287 nan 8.280 nan 0.000 0.524 72 P HA -0.136 nan 4.420 nan 0.000 0.217 72 P C 0.507 177.776 177.300 -0.052 0.000 1.151 72 P CA 1.363 64.307 63.100 -0.261 0.000 0.849 72 P CB 0.360 31.863 31.700 -0.328 0.000 0.787 73 N N -1.207 117.582 118.700 0.148 0.000 2.238 73 N HA 0.138 4.878 4.740 0.000 0.000 0.222 73 N C -0.061 175.510 175.510 0.103 0.000 1.133 73 N CA 0.074 53.205 53.050 0.135 0.000 0.854 73 N CB 0.522 39.096 38.487 0.145 0.000 1.041 73 N HN 0.202 nan 8.380 nan 0.000 0.510 74 I N 0.782 121.412 120.570 0.100 0.000 2.441 74 I HA 0.251 4.422 4.170 0.000 0.000 0.295 74 I C 0.302 176.444 176.117 0.042 0.000 0.994 74 I CA -0.917 60.424 61.300 0.068 0.000 1.144 74 I CB 1.703 39.762 38.000 0.099 0.000 1.314 74 I HN -0.113 nan 8.210 nan 0.000 0.445 75 I N 4.570 125.155 120.570 0.025 0.000 2.932 75 I HA 0.200 4.370 4.170 0.000 0.000 0.295 75 I C 0.852 177.027 176.117 0.096 0.000 1.227 75 I CA 0.662 61.989 61.300 0.045 0.000 1.429 75 I CB 0.394 38.391 38.000 -0.006 0.000 1.339 75 I HN 0.670 nan 8.210 nan 0.000 0.589 76 G N 7.433 116.305 108.800 0.120 0.000 2.333 76 G HA2 0.424 4.384 3.960 0.000 0.000 0.290 76 G HA3 0.424 4.384 3.960 0.000 0.000 0.290 76 G C -0.863 174.118 174.900 0.136 0.000 1.150 76 G CA -0.615 44.543 45.100 0.097 0.000 0.895 76 G HN 0.603 nan 8.290 nan 0.000 0.444 77 L N 3.303 124.548 121.223 0.037 0.000 2.360 77 L HA 0.263 4.603 4.340 0.000 0.000 0.276 77 L C 0.732 177.531 176.870 -0.118 0.000 1.121 77 L CA -0.361 54.370 54.840 -0.180 0.000 0.845 77 L CB 1.030 42.971 42.059 -0.198 0.000 1.143 77 L HN 0.338 nan 8.230 nan 0.000 0.452 78 L N 3.259 124.392 121.223 -0.150 0.000 2.262 78 L HA 0.304 4.644 4.340 0.000 0.000 0.197 78 L C 0.464 177.306 176.870 -0.047 0.000 1.073 78 L CA 0.925 55.731 54.840 -0.058 0.000 0.800 78 L CB -0.915 41.136 42.059 -0.013 0.000 0.987 78 L HN 0.840 nan 8.230 nan 0.000 0.470 79 D N -1.568 118.789 120.400 -0.072 0.000 2.639 79 D HA 0.393 5.033 4.640 0.000 0.000 0.271 79 D C -1.371 174.867 176.300 -0.104 0.000 1.254 79 D CA -0.474 53.501 54.000 -0.043 0.000 0.810 79 D CB 2.630 43.458 40.800 0.045 0.000 1.351 79 D HN -0.056 nan 8.370 nan 0.000 0.427 80 A N 0.259 123.031 122.820 -0.080 0.000 2.343 80 A HA 0.640 4.960 4.320 0.000 0.000 0.316 80 A C -0.510 177.051 177.584 -0.038 0.000 1.104 80 A CA -0.737 51.198 52.037 -0.169 0.000 0.768 80 A CB 0.450 19.362 19.000 -0.146 0.000 1.213 80 A HN 0.544 nan 8.150 nan 0.000 0.456 81 F N 1.735 121.672 119.950 -0.021 0.000 2.531 81 F HA 0.538 5.065 4.527 0.000 0.000 0.273 81 F C 1.126 176.942 175.800 0.025 0.000 0.960 81 F CA -0.257 57.744 58.000 0.001 0.000 1.207 81 F CB -0.925 38.073 39.000 -0.003 0.000 1.012 81 F HN 0.841 nan 8.300 nan 0.000 0.738 82 G N 1.359 110.133 108.800 -0.044 0.000 3.201 82 G HA2 -0.185 3.776 3.960 0.000 0.000 0.250 82 G HA3 -0.185 3.776 3.960 0.000 0.000 0.250 82 G C -0.888 174.155 174.900 0.238 0.000 0.578 82 G CA 0.762 45.926 45.100 0.106 0.000 1.145 82 G HN 0.883 nan 8.290 nan 0.000 0.293 83 H N -0.029 119.110 119.070 0.115 0.000 2.525 83 H HA 0.394 4.950 4.556 0.000 0.000 0.340 83 H C 1.384 176.741 175.328 0.048 0.000 1.168 83 H CA -0.603 55.491 56.048 0.076 0.000 1.247 83 H CB 1.357 31.161 29.762 0.069 0.000 1.568 83 H HN 0.521 nan 8.280 nan 0.000 0.536 84 K N 0.970 120.969 120.400 -0.670 0.000 2.642 84 K HA -0.115 4.205 4.320 0.000 0.000 0.194 84 K C 0.489 176.995 176.600 -0.157 0.000 1.039 84 K CA 1.472 57.540 56.287 -0.366 0.000 0.947 84 K CB 0.010 32.267 32.500 -0.405 0.000 0.784 84 K HN 0.569 nan 8.250 nan 0.000 0.491 85 S N -0.728 114.937 115.700 -0.059 0.000 2.452 85 S HA 0.073 4.543 4.470 0.000 0.000 0.225 85 S C 0.187 174.807 174.600 0.032 0.000 1.057 85 S CA -0.187 58.026 58.200 0.020 0.000 0.949 85 S CB -0.100 63.145 63.200 0.075 0.000 0.836 85 S HN 0.351 nan 8.310 nan 0.000 0.518 86 N N 1.114 119.843 118.700 0.049 0.000 2.336 86 N HA 0.414 5.154 4.740 0.000 0.000 0.290 86 N C -1.755 173.769 175.510 0.023 0.000 1.058 86 N CA -0.636 52.440 53.050 0.043 0.000 0.865 86 N CB 1.730 40.253 38.487 0.061 0.000 1.581 86 N HN 0.042 nan 8.380 nan 0.000 0.480 87 I N 1.674 122.237 120.570 -0.013 0.000 2.532 87 I HA 0.252 4.423 4.170 0.000 0.000 0.292 87 I C 0.627 176.649 176.117 -0.159 0.000 1.014 87 I CA -0.427 60.830 61.300 -0.072 0.000 1.340 87 I CB 1.060 39.026 38.000 -0.055 0.000 1.422 87 I HN 0.574 nan 8.210 nan 0.000 0.528 88 S N 6.434 121.904 115.700 -0.383 0.000 2.614 88 S HA 0.752 5.222 4.470 0.000 0.000 0.288 88 S C -0.802 173.414 174.600 -0.640 0.000 1.137 88 S CA -0.865 57.007 58.200 -0.547 0.000 0.992 88 S CB 1.658 64.478 63.200 -0.635 0.000 1.026 88 S HN 0.358 nan 8.310 nan 0.000 0.486 89 L N 2.493 123.502 121.223 -0.357 0.000 2.296 89 L HA 0.603 4.943 4.340 0.000 0.000 0.286 89 L C -0.808 175.828 176.870 -0.390 0.000 1.023 89 L CA -0.996 53.602 54.840 -0.403 0.000 0.812 89 L CB 1.802 43.637 42.059 -0.373 0.000 1.223 89 L HN 0.508 nan 8.230 nan 0.000 0.421 90 V N 3.847 123.507 119.914 -0.423 0.000 2.333 90 V HA 0.397 4.518 4.120 0.000 0.000 0.274 90 V C -0.262 175.597 176.094 -0.390 0.000 1.028 90 V CA -0.267 61.900 62.300 -0.223 0.000 0.851 90 V CB 0.453 32.256 31.823 -0.033 0.000 1.000 90 V HN 0.384 nan 8.190 nan 0.000 0.456 91 F N 1.727 121.695 119.950 0.030 0.000 2.541 91 F HA 0.550 5.077 4.527 0.000 0.000 0.331 91 F C 0.594 176.426 175.800 0.053 0.000 1.057 91 F CA -1.303 56.708 58.000 0.018 0.000 0.975 91 F CB 0.898 39.892 39.000 -0.010 0.000 1.246 91 F HN 0.514 nan 8.300 nan 0.000 0.484 92 D N 0.338 120.880 120.400 0.238 0.000 2.390 92 D HA 0.034 4.674 4.640 0.000 0.000 0.236 92 D C -0.731 175.701 176.300 0.219 0.000 1.189 92 D CA -0.051 54.061 54.000 0.186 0.000 0.887 92 D CB 0.254 41.128 40.800 0.122 0.000 1.198 92 D HN 0.355 nan 8.370 nan 0.000 0.444 93 F N 0.570 120.558 119.950 0.064 0.000 2.408 93 F HA 0.357 4.885 4.527 0.000 0.000 0.344 93 F C -0.681 175.133 175.800 0.023 0.000 1.112 93 F CA -0.895 57.134 58.000 0.047 0.000 1.096 93 F CB 0.753 39.779 39.000 0.043 0.000 1.129 93 F HN 0.034 nan 8.300 nan 0.000 0.486 94 M N 6.143 125.272 119.600 -0.784 0.000 2.044 94 M HA 0.184 4.664 4.480 0.000 0.000 0.333 94 M C 0.915 176.699 176.300 -0.859 0.000 1.004 94 M CA -0.495 54.436 55.300 -0.615 0.000 0.954 94 M CB 1.249 33.649 32.600 -0.332 0.000 1.468 94 M HN 0.747 nan 8.290 nan 0.000 0.414 95 E N 1.743 121.566 120.200 -0.628 0.000 2.504 95 E HA -0.269 4.081 4.350 0.000 0.000 0.252 95 E C 0.931 177.370 176.600 -0.267 0.000 1.018 95 E CA 2.736 58.947 56.400 -0.314 0.000 1.151 95 E CB -0.301 29.333 29.700 -0.110 0.000 1.081 95 E HN 0.859 nan 8.360 nan 0.000 0.509 96 T N -2.254 112.183 114.554 -0.196 0.000 2.538 96 T HA 0.445 4.796 4.350 0.000 0.000 0.216 96 T C -0.822 173.783 174.700 -0.159 0.000 0.763 96 T CA 0.000 62.008 62.100 -0.153 0.000 1.313 96 T CB 1.487 70.304 68.868 -0.086 0.000 1.592 96 T HN 0.251 nan 8.240 nan 0.000 0.466 97 D N -1.211 119.112 120.400 -0.129 0.000 2.779 97 D HA 0.402 5.042 4.640 0.000 0.000 0.331 97 D C 0.270 176.482 176.300 -0.147 0.000 1.331 97 D CA -0.819 53.096 54.000 -0.140 0.000 0.866 97 D CB -0.003 40.715 40.800 -0.136 0.000 1.409 97 D HN 0.288 nan 8.370 nan 0.000 0.486 98 L N 0.119 121.235 121.223 -0.177 0.000 2.217 98 L HA 0.145 4.485 4.340 0.000 0.000 0.211 98 L C 2.167 178.967 176.870 -0.116 0.000 1.107 98 L CA 1.600 56.316 54.840 -0.207 0.000 0.783 98 L CB -1.177 40.730 42.059 -0.252 0.000 0.919 98 L HN 0.727 nan 8.230 nan 0.000 0.442 99 E N -0.684 119.469 120.200 -0.079 0.000 2.049 99 E HA -0.217 4.133 4.350 0.000 0.000 0.198 99 E C 2.164 178.750 176.600 -0.023 0.000 1.007 99 E CA 1.953 58.338 56.400 -0.025 0.000 0.809 99 E CB 0.045 29.735 29.700 -0.017 0.000 0.749 99 E HN 0.242 nan 8.360 nan 0.000 0.450 100 V N 1.605 121.493 119.914 -0.043 0.000 2.255 100 V HA -0.293 3.827 4.120 0.000 0.000 0.247 100 V C 2.447 178.525 176.094 -0.027 0.000 1.051 100 V CA 1.790 64.071 62.300 -0.031 0.000 1.018 100 V CB -0.505 31.294 31.823 -0.039 0.000 0.641 100 V HN 0.403 nan 8.190 nan 0.000 0.445 101 I N -0.637 119.901 120.570 -0.053 0.000 2.335 101 I HA -0.250 3.920 4.170 0.000 0.000 0.251 101 I C 2.247 178.356 176.117 -0.013 0.000 1.129 101 I CA 1.950 63.227 61.300 -0.037 0.000 1.402 101 I CB -0.557 37.389 38.000 -0.090 0.000 1.069 101 I HN 0.311 nan 8.210 nan 0.000 0.424 102 I N 0.754 121.309 120.570 -0.026 0.000 2.272 102 I HA -0.150 4.020 4.170 0.000 0.000 0.235 102 I C 1.554 177.686 176.117 0.025 0.000 1.071 102 I CA 0.496 61.800 61.300 0.006 0.000 1.374 102 I CB -0.137 37.869 38.000 0.009 0.000 1.121 102 I HN 0.170 nan 8.210 nan 0.000 0.420 103 K N 1.300 121.717 120.400 0.029 0.000 2.180 103 K HA -0.069 4.251 4.320 0.000 0.000 0.251 103 K C 0.110 176.728 176.600 0.029 0.000 1.014 103 K CA -0.391 55.919 56.287 0.040 0.000 0.913 103 K CB 0.346 32.883 32.500 0.061 0.000 1.008 103 K HN -0.004 nan 8.250 nan 0.000 0.490 104 D N 1.368 121.786 120.400 0.030 0.000 4.046 104 D HA -0.178 4.463 4.640 0.000 0.000 0.211 104 D C -0.633 175.680 176.300 0.022 0.000 1.021 104 D CA 0.581 54.595 54.000 0.024 0.000 1.578 104 D CB -0.920 39.893 40.800 0.021 0.000 1.240 104 D HN 0.449 nan 8.370 nan 0.000 0.552 105 N N -0.035 118.679 118.700 0.023 0.000 3.271 105 N HA 0.010 4.751 4.740 0.000 0.000 0.303 105 N C 0.650 176.178 175.510 0.030 0.000 1.415 105 N CA -0.121 52.943 53.050 0.024 0.000 1.159 105 N CB 0.422 38.922 38.487 0.020 0.000 1.432 105 N HN 0.053 nan 8.380 nan 0.000 0.521 106 S N -0.010 115.707 115.700 0.028 0.000 2.515 106 S HA -0.077 4.393 4.470 0.000 0.000 0.231 106 S C 1.970 176.588 174.600 0.029 0.000 0.987 106 S CA -0.133 58.084 58.200 0.029 0.000 0.936 106 S CB 0.136 63.350 63.200 0.023 0.000 0.766 106 S HN 0.353 nan 8.310 nan 0.000 0.528 107 L N 3.118 124.357 121.223 0.026 0.000 1.963 107 L HA -0.062 4.279 4.340 0.000 0.000 0.220 107 L C 1.326 178.216 176.870 0.032 0.000 1.076 107 L CA 1.981 56.837 54.840 0.025 0.000 0.772 107 L CB -1.499 40.573 42.059 0.022 0.000 0.892 107 L HN 0.443 nan 8.230 nan 0.000 0.435 108 V N -1.318 118.618 119.914 0.037 0.000 3.003 108 V HA 0.402 4.522 4.120 0.000 0.000 0.305 108 V C 0.014 176.149 176.094 0.068 0.000 1.078 108 V CA -0.960 61.370 62.300 0.052 0.000 1.083 108 V CB 1.375 33.229 31.823 0.051 0.000 1.039 108 V HN 0.295 nan 8.190 nan 0.000 0.481 109 L N 2.394 123.675 121.223 0.096 0.000 2.455 109 L HA 0.719 5.059 4.340 0.000 0.000 0.264 109 L C -0.400 176.573 176.870 0.172 0.000 0.968 109 L CA 0.048 54.950 54.840 0.103 0.000 0.827 109 L CB 1.840 43.941 42.059 0.070 0.000 1.317 109 L HN 1.098 nan 8.230 nan 0.000 0.407 110 T N 6.139 120.790 114.554 0.162 0.000 3.008 110 T HA 0.820 5.171 4.350 0.000 0.000 0.328 110 T C -2.946 171.814 174.700 0.100 0.000 1.020 110 T CA -0.762 61.492 62.100 0.258 0.000 1.043 110 T CB 0.833 69.874 68.868 0.289 0.000 1.010 110 T HN 0.514 nan 8.240 nan 0.000 0.466 111 P HA 0.440 nan 4.420 nan 0.000 0.319 111 P C 0.029 177.173 177.300 -0.261 0.000 1.523 111 P CA -0.440 62.581 63.100 -0.132 0.000 1.207 111 P CB 2.022 33.638 31.700 -0.140 0.000 1.493 112 S N 2.021 117.647 115.700 -0.123 0.000 2.884 112 S HA -0.314 4.156 4.470 0.000 0.000 0.274 112 S C 1.098 175.622 174.600 -0.127 0.000 1.308 112 S CA 1.799 59.921 58.200 -0.130 0.000 1.340 112 S CB -2.044 61.054 63.200 -0.169 0.000 1.657 112 S HN 0.661 nan 8.310 nan 0.000 0.699 113 H N 1.058 120.062 119.070 -0.111 0.000 2.389 113 H HA 0.168 4.724 4.556 0.000 0.000 0.299 113 H C 2.260 177.407 175.328 -0.301 0.000 1.081 113 H CA 1.419 57.307 56.048 -0.267 0.000 1.345 113 H CB -0.619 28.992 29.762 -0.252 0.000 1.393 113 H HN 0.636 nan 8.280 nan 0.000 0.520 114 I N 0.889 121.510 120.570 0.085 0.000 2.069 114 I HA -0.345 3.825 4.170 0.000 0.000 0.237 114 I C 2.600 178.819 176.117 0.171 0.000 1.053 114 I CA 1.624 63.043 61.300 0.199 0.000 1.311 114 I CB -0.352 37.743 38.000 0.159 0.000 1.030 114 I HN 0.086 nan 8.210 nan 0.000 0.398 115 K N 1.032 121.506 120.400 0.125 0.000 2.117 115 K HA -0.311 4.009 4.320 0.000 0.000 0.215 115 K C 1.972 178.672 176.600 0.167 0.000 1.053 115 K CA 2.280 58.624 56.287 0.095 0.000 0.935 115 K CB -0.409 32.004 32.500 -0.144 0.000 0.719 115 K HN 0.434 nan 8.250 nan 0.000 0.460 116 A N -0.629 122.212 122.820 0.035 0.000 1.854 116 A HA -0.106 4.214 4.320 0.000 0.000 0.214 116 A C 2.117 179.746 177.584 0.074 0.000 1.192 116 A CA 1.562 53.597 52.037 -0.002 0.000 0.611 116 A CB -0.990 17.928 19.000 -0.136 0.000 0.832 116 A HN 0.492 nan 8.150 nan 0.000 0.442 117 Y N -0.834 119.524 120.300 0.095 0.000 2.165 117 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 117 Y C 2.828 178.777 175.900 0.081 0.000 1.155 117 Y CA 1.165 59.303 58.100 0.064 0.000 1.164 117 Y CB -0.216 38.275 38.460 0.052 0.000 0.978 117 Y HN 0.204 nan 8.280 nan 0.000 0.513 118 M N -0.994 118.799 119.600 0.322 0.000 2.123 118 M HA -0.176 4.304 4.480 0.000 0.000 0.263 118 M C 2.312 178.785 176.300 0.289 0.000 1.069 118 M CA 1.129 56.610 55.300 0.302 0.000 1.133 118 M CB -1.109 31.715 32.600 0.373 0.000 1.356 118 M HN 0.357 nan 8.290 nan 0.000 0.415 119 L N 1.363 122.789 121.223 0.338 0.000 1.997 119 L HA -0.265 4.076 4.340 0.000 0.000 0.216 119 L C 2.428 179.282 176.870 -0.028 0.000 1.074 119 L CA 2.137 56.996 54.840 0.031 0.000 0.763 119 L CB -0.685 41.396 42.059 0.036 0.000 0.890 119 L HN 0.340 nan 8.230 nan 0.000 0.434 120 M N -3.046 116.581 119.600 0.045 0.000 2.064 120 M HA -0.137 4.343 4.480 0.000 0.000 0.260 120 M C 2.084 178.397 176.300 0.022 0.000 1.073 120 M CA 2.093 57.415 55.300 0.035 0.000 1.124 120 M CB -1.552 31.082 32.600 0.057 0.000 1.326 120 M HN 0.125 nan 8.290 nan 0.000 0.410 121 T N 2.499 117.075 114.554 0.037 0.000 2.635 121 T HA -0.211 4.140 4.350 0.000 0.000 0.265 121 T C 1.882 176.553 174.700 -0.047 0.000 1.058 121 T CA 2.234 64.329 62.100 -0.007 0.000 1.162 121 T CB -0.680 68.194 68.868 0.009 0.000 0.859 121 T HN 0.340 nan 8.240 nan 0.000 0.449 122 L N 0.392 121.592 121.223 -0.039 0.000 2.156 122 L HA -0.047 4.293 4.340 0.000 0.000 0.208 122 L C 2.888 179.689 176.870 -0.114 0.000 1.095 122 L CA 1.128 55.920 54.840 -0.081 0.000 0.770 122 L CB -0.505 41.514 42.059 -0.067 0.000 0.914 122 L HN 0.305 nan 8.230 nan 0.000 0.439 123 Q N -0.168 119.576 119.800 -0.093 0.000 2.119 123 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 123 Q C 2.355 178.254 176.000 -0.169 0.000 0.972 123 Q CA 1.357 57.117 55.803 -0.071 0.000 0.847 123 Q CB -0.412 28.347 28.738 0.036 0.000 0.903 123 Q HN 0.610 nan 8.270 nan 0.000 0.433 124 G N 1.356 110.075 108.800 -0.135 0.000 2.421 124 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 124 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 124 G C 1.390 176.174 174.900 -0.194 0.000 1.171 124 G CA 0.372 45.349 45.100 -0.205 0.000 0.775 124 G HN 0.209 nan 8.290 nan 0.000 0.543 125 L N 0.670 121.778 121.223 -0.192 0.000 2.141 125 L HA -0.005 4.335 4.340 0.000 0.000 0.209 125 L C 2.946 179.564 176.870 -0.419 0.000 1.094 125 L CA 1.687 56.330 54.840 -0.329 0.000 0.763 125 L CB -0.211 41.645 42.059 -0.338 0.000 0.908 125 L HN 0.550 nan 8.230 nan 0.000 0.437 126 E N -1.150 118.914 120.200 -0.227 0.000 2.338 126 E HA -0.289 4.062 4.350 0.000 0.000 0.197 126 E C 1.840 178.418 176.600 -0.037 0.000 1.007 126 E CA 1.213 57.541 56.400 -0.121 0.000 0.849 126 E CB -0.239 29.423 29.700 -0.064 0.000 0.774 126 E HN 0.591 nan 8.360 nan 0.000 0.506 127 Y N -0.126 120.046 120.300 -0.214 0.000 2.353 127 Y HA 0.146 4.696 4.550 0.000 0.000 0.294 127 Y C 1.767 177.655 175.900 -0.021 0.000 1.135 127 Y CA 0.537 58.548 58.100 -0.148 0.000 1.176 127 Y CB -0.331 37.823 38.460 -0.510 0.000 1.124 127 Y HN 0.113 nan 8.280 nan 0.000 0.537 128 L N 0.508 121.694 121.223 -0.062 0.000 1.990 128 L HA -0.293 4.047 4.340 0.000 0.000 0.213 128 L C 2.412 179.325 176.870 0.073 0.000 1.072 128 L CA 2.458 57.288 54.840 -0.017 0.000 0.755 128 L CB -0.846 41.253 42.059 0.066 0.000 0.889 128 L HN 0.382 nan 8.230 nan 0.000 0.432 129 H N -1.912 117.150 119.070 -0.015 0.000 2.387 129 H HA -0.189 4.367 4.556 0.000 0.000 0.299 129 H C 2.018 177.251 175.328 -0.158 0.000 1.090 129 H CA 0.975 56.982 56.048 -0.068 0.000 1.332 129 H CB 0.088 29.807 29.762 -0.073 0.000 1.386 129 H HN 0.506 nan 8.280 nan 0.000 0.516 130 Q N 0.675 120.482 119.800 0.011 0.000 2.488 130 Q HA -0.101 4.239 4.340 0.000 0.000 0.211 130 Q C 0.449 176.407 176.000 -0.069 0.000 0.967 130 Q CA 1.306 57.054 55.803 -0.090 0.000 0.926 130 Q CB -0.024 28.699 28.738 -0.025 0.000 0.992 130 Q HN 0.504 nan 8.270 nan 0.000 0.506 131 H N -1.446 117.550 119.070 -0.123 0.000 2.505 131 H HA 0.167 4.723 4.556 0.000 0.000 0.289 131 H C -1.021 174.495 175.328 0.313 0.000 1.052 131 H CA -0.157 55.930 56.048 0.065 0.000 1.156 131 H CB -0.272 29.386 29.762 -0.173 0.000 1.507 131 H HN 0.348 nan 8.280 nan 0.000 0.548 132 W N -0.549 120.756 121.300 0.007 0.000 4.849 132 W HA -0.213 4.447 4.660 0.000 0.000 0.358 132 W C -0.881 175.624 176.519 -0.022 0.000 1.331 132 W CA -0.026 57.307 57.345 -0.019 0.000 0.844 132 W CB -2.756 26.673 29.460 -0.052 0.000 2.434 132 W HN 0.070 nan 8.180 nan 0.000 1.458 133 I N 0.616 121.289 120.570 0.172 0.000 2.404 133 I HA 0.316 4.486 4.170 0.000 0.000 0.293 133 I C 0.229 176.441 176.117 0.159 0.000 0.992 133 I CA -1.169 60.176 61.300 0.075 0.000 1.149 133 I CB 0.900 38.908 38.000 0.015 0.000 1.315 133 I HN -0.302 nan 8.210 nan 0.000 0.446 134 L N 6.078 127.364 121.223 0.105 0.000 2.326 134 L HA 0.211 4.552 4.340 0.000 0.000 0.278 134 L C 0.624 177.621 176.870 0.212 0.000 1.092 134 L CA -0.105 54.848 54.840 0.188 0.000 0.810 134 L CB 0.290 42.445 42.059 0.159 0.000 1.153 134 L HN 0.497 nan 8.230 nan 0.000 0.439 135 H N 4.476 123.674 119.070 0.215 0.000 2.672 135 H HA 0.141 4.697 4.556 0.000 0.000 0.262 135 H C 0.817 176.227 175.328 0.136 0.000 1.577 135 H CA -0.115 56.052 56.048 0.199 0.000 1.183 135 H CB 0.066 29.925 29.762 0.161 0.000 1.546 135 H HN 0.574 nan 8.280 nan 0.000 0.502 136 R N 0.083 120.717 120.500 0.224 0.000 2.397 136 R HA -0.091 4.249 4.340 0.000 0.000 0.213 136 R C -0.212 176.169 176.300 0.135 0.000 1.102 136 R CA 0.975 57.160 56.100 0.142 0.000 1.040 136 R CB -0.045 30.273 30.300 0.031 0.000 0.844 136 R HN 0.245 nan 8.270 nan 0.000 0.478 137 D N 0.579 121.140 120.400 0.269 0.000 2.404 137 D HA 0.192 4.832 4.640 0.000 0.000 0.267 137 D C -1.544 174.895 176.300 0.233 0.000 1.194 137 D CA -0.652 53.466 54.000 0.196 0.000 0.910 137 D CB 0.685 41.575 40.800 0.150 0.000 1.090 137 D HN -0.075 nan 8.370 nan 0.000 0.511 138 L N 3.898 125.146 121.223 0.043 0.000 2.305 138 L HA 0.594 4.934 4.340 0.000 0.000 0.284 138 L C -0.781 175.942 176.870 -0.246 0.000 1.013 138 L CA -0.178 54.549 54.840 -0.188 0.000 0.819 138 L CB 0.875 42.780 42.059 -0.258 0.000 1.227 138 L HN 0.453 nan 8.230 nan 0.000 0.417 139 K N 2.937 123.134 120.400 -0.338 0.000 2.579 139 K HA 0.557 4.877 4.320 0.000 0.000 0.284 139 K C -2.811 173.583 176.600 -0.342 0.000 0.990 139 K CA -1.670 54.245 56.287 -0.620 0.000 0.880 139 K CB 1.050 33.063 32.500 -0.812 0.000 1.488 139 K HN -0.001 nan 8.250 nan 0.000 0.425 140 P HA -0.246 nan 4.420 nan 0.000 0.216 140 P C 0.363 177.582 177.300 -0.134 0.000 1.154 140 P CA 1.819 64.836 63.100 -0.139 0.000 0.865 140 P CB -0.188 31.486 31.700 -0.043 0.000 0.789 141 N N -0.595 118.032 118.700 -0.122 0.000 2.096 141 N HA -0.238 4.502 4.740 0.000 0.000 0.195 141 N C 1.178 176.615 175.510 -0.121 0.000 1.017 141 N CA 1.492 54.476 53.050 -0.109 0.000 0.870 141 N CB -0.883 37.546 38.487 -0.096 0.000 1.024 141 N HN 0.400 nan 8.380 nan 0.000 0.434 142 N N -0.019 118.604 118.700 -0.129 0.000 2.280 142 N HA 0.176 4.917 4.740 0.000 0.000 0.192 142 N C -0.503 174.937 175.510 -0.115 0.000 1.109 142 N CA -0.205 52.784 53.050 -0.101 0.000 0.855 142 N CB 0.498 38.961 38.487 -0.039 0.000 0.974 142 N HN 0.080 nan 8.380 nan 0.000 0.482 143 L N 2.585 123.723 121.223 -0.142 0.000 2.315 143 L HA 0.343 4.683 4.340 0.000 0.000 0.278 143 L C -0.531 176.258 176.870 -0.136 0.000 1.088 143 L CA -0.316 54.443 54.840 -0.136 0.000 0.899 143 L CB 0.203 42.172 42.059 -0.150 0.000 1.277 143 L HN 0.015 nan 8.230 nan 0.000 0.431 144 L N 3.414 124.561 121.223 -0.126 0.000 2.439 144 L HA 0.465 4.805 4.340 0.000 0.000 0.261 144 L C -0.085 176.716 176.870 -0.115 0.000 1.153 144 L CA -0.226 54.529 54.840 -0.142 0.000 0.808 144 L CB 0.959 42.918 42.059 -0.165 0.000 1.126 144 L HN 0.411 nan 8.230 nan 0.000 0.460 145 L N 0.871 122.021 121.223 -0.121 0.000 2.370 145 L HA 0.472 4.813 4.340 0.000 0.000 0.266 145 L C -0.829 175.985 176.870 -0.092 0.000 1.002 145 L CA -0.645 54.150 54.840 -0.074 0.000 0.818 145 L CB 2.203 44.238 42.059 -0.041 0.000 1.325 145 L HN 0.716 nan 8.230 nan 0.000 0.418 146 D N 0.475 120.844 120.400 -0.052 0.000 2.506 146 D HA 0.147 4.788 4.640 0.000 0.000 0.254 146 D C 0.611 176.900 176.300 -0.019 0.000 1.089 146 D CA -0.428 53.538 54.000 -0.055 0.000 1.050 146 D CB 1.127 41.907 40.800 -0.033 0.000 1.221 146 D HN 0.393 nan 8.370 nan 0.000 0.589 147 E N -0.319 119.886 120.200 0.010 0.000 2.169 147 E HA -0.211 4.139 4.350 0.000 0.000 0.202 147 E C 0.986 177.596 176.600 0.017 0.000 1.016 147 E CA 1.840 58.260 56.400 0.033 0.000 0.817 147 E CB -0.314 29.423 29.700 0.063 0.000 0.736 147 E HN 0.548 nan 8.360 nan 0.000 0.462 148 N N -1.672 117.034 118.700 0.010 0.000 2.236 148 N HA 0.191 4.932 4.740 0.000 0.000 0.196 148 N C -0.009 175.498 175.510 -0.005 0.000 1.114 148 N CA 0.350 53.401 53.050 0.002 0.000 0.859 148 N CB 1.233 39.721 38.487 0.001 0.000 0.982 148 N HN 0.181 nan 8.380 nan 0.000 0.493 149 G N 1.324 110.124 108.800 0.001 0.000 2.291 149 G HA2 -0.214 3.746 3.960 0.000 0.000 0.271 149 G HA3 -0.214 3.746 3.960 0.000 0.000 0.271 149 G C -0.229 174.680 174.900 0.015 0.000 1.099 149 G CA 0.296 45.401 45.100 0.009 0.000 0.919 149 G HN 0.348 nan 8.290 nan 0.000 0.496 150 V N -1.376 118.546 119.914 0.013 0.000 2.334 150 V HA 0.785 4.905 4.120 0.000 0.000 0.281 150 V C 0.534 176.640 176.094 0.019 0.000 1.016 150 V CA -1.698 60.610 62.300 0.012 0.000 0.832 150 V CB 1.686 33.504 31.823 -0.008 0.000 0.999 150 V HN 0.507 nan 8.190 nan 0.000 0.439 151 L N 5.448 126.700 121.223 0.048 0.000 2.455 151 L HA 0.510 4.850 4.340 0.000 0.000 0.272 151 L C 0.040 176.915 176.870 0.009 0.000 1.174 151 L CA 0.809 55.672 54.840 0.037 0.000 0.869 151 L CB 0.618 42.729 42.059 0.087 0.000 1.130 151 L HN 0.856 nan 8.230 nan 0.000 0.474 152 K N 6.000 126.389 120.400 -0.019 0.000 2.443 152 K HA 0.473 4.793 4.320 0.000 0.000 0.252 152 K C -0.896 175.686 176.600 -0.030 0.000 0.933 152 K CA -0.825 55.453 56.287 -0.015 0.000 0.792 152 K CB 2.286 34.772 32.500 -0.023 0.000 1.185 152 K HN 0.510 nan 8.250 nan 0.000 0.425 153 L N 2.194 123.417 121.223 0.001 0.000 2.452 153 L HA 0.307 4.647 4.340 0.000 0.000 0.267 153 L C 0.880 177.777 176.870 0.045 0.000 1.188 153 L CA -0.286 54.571 54.840 0.028 0.000 0.821 153 L CB 0.707 42.832 42.059 0.109 0.000 1.102 153 L HN 0.769 nan 8.230 nan 0.000 0.470 154 A N 1.589 124.470 122.820 0.102 0.000 2.336 154 A HA 0.202 4.523 4.320 0.000 0.000 0.278 154 A C -0.271 177.256 177.584 -0.095 0.000 1.371 154 A CA -0.602 51.404 52.037 -0.052 0.000 0.842 154 A CB 0.049 19.007 19.000 -0.070 0.000 1.363 154 A HN 0.728 nan 8.150 nan 0.000 0.517 155 D N 0.453 120.697 120.400 -0.259 0.000 2.629 155 D HA 0.049 4.689 4.640 0.000 0.000 0.228 155 D C 0.404 176.446 176.300 -0.429 0.000 1.127 155 D CA 0.610 54.410 54.000 -0.333 0.000 0.855 155 D CB -0.020 40.679 40.800 -0.169 0.000 1.180 155 D HN 0.386 nan 8.370 nan 0.000 0.484 156 F N 0.061 119.784 119.950 -0.378 0.000 2.703 156 F HA 0.440 4.967 4.527 0.000 0.000 0.299 156 F C 1.231 176.860 175.800 -0.286 0.000 1.229 156 F CA -0.541 57.101 58.000 -0.596 0.000 1.430 156 F CB -0.832 38.003 39.000 -0.276 0.000 1.053 156 F HN 0.420 nan 8.300 nan 0.000 0.513 157 G N 1.385 110.267 108.800 0.137 0.000 2.214 157 G HA2 -0.205 3.755 3.960 0.000 0.000 0.200 157 G HA3 -0.205 3.755 3.960 0.000 0.000 0.200 157 G C 0.632 175.659 174.900 0.212 0.000 1.126 157 G CA -0.217 44.972 45.100 0.149 0.000 1.284 157 G HN 0.676 nan 8.290 nan 0.000 0.493 158 L N 0.133 121.477 121.223 0.202 0.000 2.651 158 L HA 0.415 4.755 4.340 0.000 0.000 0.236 158 L C 2.567 179.528 176.870 0.152 0.000 1.173 158 L CA 2.073 57.016 54.840 0.171 0.000 0.843 158 L CB -0.824 41.295 42.059 0.100 0.000 0.964 158 L HN 1.041 nan 8.230 nan 0.000 0.454 159 A N 0.274 123.234 122.820 0.234 0.000 2.139 159 A HA -0.211 4.109 4.320 0.000 0.000 0.221 159 A C 2.342 180.003 177.584 0.128 0.000 1.159 159 A CA 2.305 54.481 52.037 0.232 0.000 0.662 159 A CB -0.262 18.795 19.000 0.095 0.000 0.796 159 A HN 0.740 nan 8.150 nan 0.000 0.463 160 K N -2.485 117.976 120.400 0.101 0.000 2.797 160 K HA 0.031 4.351 4.320 0.000 0.000 0.234 160 K C 2.115 178.710 176.600 -0.008 0.000 1.805 160 K CA 0.716 57.043 56.287 0.067 0.000 1.052 160 K CB -0.379 32.182 32.500 0.101 0.000 2.129 160 K HN 0.333 nan 8.250 nan 0.000 0.412 161 S N 1.408 117.069 115.700 -0.065 0.000 2.433 161 S HA -0.271 4.199 4.470 0.000 0.000 0.270 161 S C 1.735 175.848 174.600 -0.812 0.000 1.068 161 S CA 2.243 60.230 58.200 -0.355 0.000 1.375 161 S CB -1.313 61.588 63.200 -0.498 0.000 1.255 161 S HN 0.348 nan 8.310 nan 0.000 0.442 162 F N 2.585 122.073 119.950 -0.770 0.000 2.661 162 F HA 0.319 4.846 4.527 0.000 0.000 0.298 162 F C 2.694 178.299 175.800 -0.325 0.000 1.137 162 F CA 0.158 57.678 58.000 -0.800 0.000 1.454 162 F CB -0.976 37.691 39.000 -0.555 0.000 1.103 162 F HN 0.439 nan 8.300 nan 0.000 0.577 163 G N -0.791 107.997 108.800 -0.021 0.000 2.408 163 G HA2 -0.079 3.882 3.960 0.000 0.000 0.215 163 G HA3 -0.079 3.882 3.960 0.000 0.000 0.215 163 G C 1.543 176.452 174.900 0.015 0.000 1.156 163 G CA 1.021 46.133 45.100 0.021 0.000 0.793 163 G HN 0.339 nan 8.290 nan 0.000 0.535 164 S N 0.120 115.824 115.700 0.007 0.000 2.910 164 S HA 0.299 4.770 4.470 0.000 0.000 0.167 164 S C -1.737 172.899 174.600 0.059 0.000 0.681 164 S CA -0.025 58.193 58.200 0.031 0.000 0.828 164 S CB -0.198 63.019 63.200 0.028 0.000 0.739 164 S HN 0.330 nan 8.310 nan 0.000 0.611 165 P HA 0.518 nan 4.420 nan 0.000 0.292 165 P C -0.287 177.122 177.300 0.181 0.000 1.304 165 P CA -0.476 62.693 63.100 0.115 0.000 0.848 165 P CB 0.599 32.359 31.700 0.101 0.000 1.260 166 N N 0.769 119.547 118.700 0.131 0.000 2.008 166 N HA -0.100 4.640 4.740 0.000 0.000 0.190 166 N C 0.049 175.583 175.510 0.040 0.000 1.098 166 N CA 1.312 54.425 53.050 0.106 0.000 0.894 166 N CB -0.635 37.894 38.487 0.069 0.000 1.056 166 N HN 0.431 nan 8.380 nan 0.000 0.432 167 R N -1.014 119.441 120.500 -0.074 0.000 2.572 167 R HA 0.607 4.948 4.340 0.000 0.000 0.273 167 R C -0.898 175.304 176.300 -0.162 0.000 1.168 167 R CA -0.231 55.679 56.100 -0.315 0.000 1.021 167 R CB 1.278 31.279 30.300 -0.497 0.000 1.249 167 R HN 0.460 nan 8.270 nan 0.000 0.423 168 A N 2.141 124.898 122.820 -0.105 0.000 2.307 168 A HA 0.446 4.766 4.320 0.000 0.000 0.271 168 A C -0.611 176.989 177.584 0.026 0.000 1.188 168 A CA 0.325 52.416 52.037 0.092 0.000 0.810 168 A CB 0.079 19.123 19.000 0.074 0.000 1.123 168 A HN 0.542 nan 8.150 nan 0.000 0.509 172 Q N 1.119 120.982 119.800 0.105 0.000 2.927 172 Q HA 0.058 4.398 4.340 0.000 0.000 0.217 172 Q C -1.132 174.866 176.000 -0.004 0.000 1.015 172 Q CA -0.436 55.390 55.803 0.038 0.000 1.037 172 Q CB 2.013 30.759 28.738 0.014 0.000 2.023 172 Q HN 0.398 nan 8.270 nan 0.000 0.513 173 V N 4.180 124.091 119.914 -0.006 0.000 2.557 173 V HA 0.092 4.212 4.120 0.000 0.000 0.301 173 V C 1.335 177.351 176.094 -0.131 0.000 1.026 173 V CA 1.238 63.510 62.300 -0.047 0.000 1.137 173 V CB 0.911 32.737 31.823 0.005 0.000 0.917 173 V HN 0.639 nan 8.190 nan 0.000 0.484 174 V N 6.363 126.182 119.914 -0.157 0.000 2.296 174 V HA 0.302 4.422 4.120 0.000 0.000 0.200 174 V C 0.670 176.584 176.094 -0.301 0.000 1.006 174 V CA 1.829 64.027 62.300 -0.169 0.000 1.108 174 V CB 0.467 32.228 31.823 -0.104 0.000 0.695 174 V HN 2.271 nan 8.190 nan 0.000 0.468 175 T N -1.138 113.197 114.554 -0.364 0.000 0.839 175 T HA -0.000 4.350 4.350 0.000 0.000 0.761 175 T C -0.307 174.290 174.700 -0.171 0.000 1.003 175 T CA 0.325 62.089 62.100 -0.560 0.000 3.957 175 T CB -1.444 66.783 68.868 -1.068 0.000 2.268 175 T HN 1.526 nan 8.240 nan 0.000 0.400 176 R N 1.351 121.771 120.500 -0.133 0.000 2.569 176 R HA 0.254 4.594 4.340 0.000 0.000 0.422 176 R C 0.324 176.746 176.300 0.205 0.000 0.980 176 R CA -0.645 55.499 56.100 0.073 0.000 1.164 176 R CB -0.036 30.280 30.300 0.026 0.000 1.520 176 R HN 0.573 nan 8.270 nan 0.000 0.567 177 W N 0.272 121.644 121.300 0.120 0.000 2.632 177 W HA 0.033 4.693 4.660 0.000 0.000 0.248 177 W C 0.068 176.394 176.519 -0.322 0.000 1.259 177 W CA 0.528 57.774 57.345 -0.165 0.000 1.288 177 W CB -0.314 28.938 29.460 -0.348 0.000 1.136 177 W HN 0.274 nan 8.180 nan 0.000 0.640 178 Y N -1.333 119.177 120.300 0.351 0.000 2.563 178 Y HA 0.263 4.813 4.550 0.000 0.000 0.250 178 Y C 1.164 177.241 175.900 0.294 0.000 1.126 178 Y CA -0.981 57.325 58.100 0.345 0.000 1.231 178 Y CB -0.304 38.297 38.460 0.234 0.000 1.288 178 Y HN -0.387 nan 8.280 nan 0.000 0.537 179 R N 2.222 122.892 120.500 0.283 0.000 2.484 179 R HA 0.381 4.722 4.340 0.000 0.000 0.293 179 R C 0.296 176.515 176.300 -0.137 0.000 1.023 179 R CA 0.079 56.222 56.100 0.071 0.000 1.037 179 R CB 0.251 30.556 30.300 0.009 0.000 0.951 179 R HN 0.249 nan 8.270 nan 0.000 0.418 180 A N 6.896 129.516 122.820 -0.333 0.000 2.425 180 A HA 0.217 4.538 4.320 0.000 0.000 0.242 180 A C -1.467 175.723 177.584 -0.657 0.000 1.077 180 A CA -1.309 50.155 52.037 -0.955 0.000 0.781 180 A CB 0.171 18.866 19.000 -0.508 0.000 1.020 180 A HN 0.723 nan 8.150 nan 0.000 0.494 181 P HA -0.251 nan 4.420 nan 0.000 0.216 181 P C 1.103 178.527 177.300 0.207 0.000 1.153 181 P CA 1.796 64.748 63.100 -0.247 0.000 0.858 181 P CB -0.006 31.693 31.700 -0.001 0.000 0.789 182 E N 0.843 121.218 120.200 0.292 0.000 2.118 182 E HA -0.156 4.194 4.350 0.000 0.000 0.195 182 E C 2.234 178.977 176.600 0.238 0.000 0.992 182 E CA 1.079 57.760 56.400 0.467 0.000 0.804 182 E CB -1.366 28.603 29.700 0.448 0.000 0.741 182 E HN 0.289 nan 8.360 nan 0.000 0.458 183 L N 0.303 121.555 121.223 0.048 0.000 2.056 183 L HA -0.127 4.213 4.340 0.000 0.000 0.207 183 L C 2.892 179.760 176.870 -0.002 0.000 1.078 183 L CA 0.987 55.814 54.840 -0.021 0.000 0.749 183 L CB -0.602 41.372 42.059 -0.143 0.000 0.901 183 L HN 0.089 nan 8.230 nan 0.000 0.433 184 L N -1.148 120.037 121.223 -0.064 0.000 2.083 184 L HA -0.186 4.154 4.340 0.000 0.000 0.209 184 L C 1.982 178.800 176.870 -0.087 0.000 1.083 184 L CA 1.411 56.171 54.840 -0.134 0.000 0.752 184 L CB -0.390 41.499 42.059 -0.283 0.000 0.899 184 L HN 0.110 nan 8.230 nan 0.000 0.433 185 F N -0.105 119.897 119.950 0.087 0.000 2.731 185 F HA 0.193 4.720 4.527 0.000 0.000 0.304 185 F C 1.597 177.452 175.800 0.092 0.000 1.133 185 F CA 0.144 58.213 58.000 0.115 0.000 1.380 185 F CB -0.089 38.999 39.000 0.147 0.000 1.079 185 F HN 0.172 nan 8.300 nan 0.000 0.550 186 G N 1.258 110.186 108.800 0.213 0.000 2.273 186 G HA2 -0.224 3.737 3.960 0.000 0.000 0.280 186 G HA3 -0.224 3.737 3.960 0.000 0.000 0.280 186 G C 0.320 175.314 174.900 0.157 0.000 1.047 186 G CA -0.073 45.117 45.100 0.150 0.000 0.869 186 G HN 0.634 nan 8.290 nan 0.000 0.502 187 A N -0.427 122.505 122.820 0.187 0.000 2.540 187 A HA 0.564 4.884 4.320 0.000 0.000 0.239 187 A C 1.567 179.278 177.584 0.212 0.000 1.061 187 A CA 0.582 52.733 52.037 0.189 0.000 0.758 187 A CB 0.328 19.465 19.000 0.230 0.000 0.991 187 A HN 0.384 nan 8.150 nan 0.000 0.502 188 R N 1.521 122.117 120.500 0.160 0.000 2.173 188 R HA 0.041 4.381 4.340 0.000 0.000 0.208 188 R C 0.865 177.227 176.300 0.103 0.000 1.035 188 R CA 0.874 57.063 56.100 0.148 0.000 1.004 188 R CB -0.638 29.706 30.300 0.074 0.000 0.917 188 R HN 0.904 nan 8.270 nan 0.000 0.462 189 M N 0.178 119.826 119.600 0.080 0.000 2.363 189 M HA 0.511 4.991 4.480 0.000 0.000 0.343 189 M C -1.306 175.050 176.300 0.093 0.000 1.165 189 M CA -0.829 54.445 55.300 -0.044 0.000 1.046 189 M CB 2.014 34.594 32.600 -0.034 0.000 1.648 189 M HN 0.013 nan 8.290 nan 0.000 0.452 190 Y N 0.229 120.543 120.300 0.024 0.000 2.741 190 Y HA 0.889 5.439 4.550 0.000 0.000 0.339 190 Y C -0.899 174.995 175.900 -0.010 0.000 1.226 190 Y CA -0.514 57.597 58.100 0.020 0.000 1.072 190 Y CB 0.457 38.932 38.460 0.024 0.000 1.331 190 Y HN 1.033 nan 8.280 nan 0.000 0.453 191 G N -0.170 108.769 108.800 0.231 0.000 2.664 191 G HA2 0.474 4.434 3.960 0.000 0.000 0.303 191 G HA3 0.474 4.434 3.960 0.000 0.000 0.303 191 G C 0.438 175.340 174.900 0.005 0.000 1.243 191 G CA -0.097 45.046 45.100 0.072 0.000 0.826 191 G HN 1.605 nan 8.290 nan 0.000 0.498 192 V N -0.979 118.816 119.914 -0.199 0.000 2.295 192 V HA -0.255 3.865 4.120 0.000 0.000 0.262 192 V C 2.727 178.750 176.094 -0.119 0.000 1.098 192 V CA 3.051 65.111 62.300 -0.400 0.000 1.095 192 V CB -1.626 29.909 31.823 -0.479 0.000 0.704 192 V HN 1.664 nan 8.190 nan 0.000 0.454 193 G N -0.780 107.999 108.800 -0.036 0.000 2.516 193 G HA2 -0.160 3.801 3.960 0.000 0.000 0.221 193 G HA3 -0.160 3.801 3.960 0.000 0.000 0.221 193 G C 1.426 176.370 174.900 0.073 0.000 1.107 193 G CA 1.170 46.285 45.100 0.025 0.000 0.747 193 G HN 0.550 nan 8.290 nan 0.000 0.567 194 V N 0.874 120.827 119.914 0.065 0.000 2.255 194 V HA -0.113 4.007 4.120 0.000 0.000 0.243 194 V C 2.592 178.762 176.094 0.126 0.000 1.038 194 V CA 2.157 64.494 62.300 0.061 0.000 1.008 194 V CB -0.354 31.452 31.823 -0.028 0.000 0.645 194 V HN 0.253 nan 8.190 nan 0.000 0.449 195 D N -0.416 120.070 120.400 0.144 0.000 2.123 195 D HA -0.179 4.461 4.640 0.000 0.000 0.196 195 D C 2.155 178.535 176.300 0.133 0.000 0.992 195 D CA 1.264 55.370 54.000 0.177 0.000 0.833 195 D CB -0.247 40.763 40.800 0.350 0.000 0.954 195 D HN 0.206 nan 8.370 nan 0.000 0.455 196 M N -0.687 118.992 119.600 0.133 0.000 2.117 196 M HA -0.138 4.342 4.480 0.000 0.000 0.262 196 M C 2.165 178.457 176.300 -0.013 0.000 1.065 196 M CA 0.853 56.183 55.300 0.049 0.000 1.114 196 M CB -1.151 31.474 32.600 0.041 0.000 1.361 196 M HN 0.352 nan 8.290 nan 0.000 0.408 197 W N 1.195 122.417 121.300 -0.130 0.000 2.425 197 W HA -0.089 4.571 4.660 0.000 0.000 0.277 197 W C 1.972 178.413 176.519 -0.130 0.000 1.231 197 W CA 1.925 59.152 57.345 -0.197 0.000 1.248 197 W CB -0.292 29.111 29.460 -0.095 0.000 1.117 197 W HN 0.221 nan 8.180 nan 0.000 0.568 198 A N 0.308 123.255 122.820 0.212 0.000 1.898 198 A HA -0.086 4.235 4.320 0.000 0.000 0.214 198 A C 2.157 179.775 177.584 0.056 0.000 1.183 198 A CA 1.791 53.972 52.037 0.240 0.000 0.622 198 A CB -1.035 18.107 19.000 0.237 0.000 0.824 198 A HN 0.045 nan 8.150 nan 0.000 0.444 199 V N 0.403 120.289 119.914 -0.045 0.000 2.282 199 V HA -0.263 3.857 4.120 0.000 0.000 0.249 199 V C 2.846 178.802 176.094 -0.230 0.000 1.057 199 V CA 2.036 64.273 62.300 -0.105 0.000 1.032 199 V CB -1.755 30.005 31.823 -0.105 0.000 0.645 199 V HN 0.607 nan 8.190 nan 0.000 0.447 200 G N -0.640 107.872 108.800 -0.481 0.000 2.681 200 G HA2 -0.382 3.578 3.960 0.000 0.000 0.220 200 G HA3 -0.382 3.578 3.960 0.000 0.000 0.220 200 G C 1.744 176.401 174.900 -0.405 0.000 1.210 200 G CA 1.735 46.284 45.100 -0.919 0.000 0.783 200 G HN 0.543 nan 8.290 nan 0.000 0.609 201 C N 0.472 119.662 119.300 -0.183 0.000 2.413 201 C HA -0.029 4.432 4.460 0.000 0.000 0.276 201 C C 2.922 178.022 174.990 0.183 0.000 1.248 201 C CA 0.765 59.894 59.018 0.184 0.000 1.742 201 C CB -1.194 26.657 27.740 0.185 0.000 2.017 201 C HN 0.498 nan 8.230 nan 0.000 0.481 202 I N 0.366 121.051 120.570 0.191 0.000 2.127 202 I HA -0.224 3.946 4.170 0.000 0.000 0.241 202 I C 2.545 178.668 176.117 0.010 0.000 1.075 202 I CA 1.304 62.691 61.300 0.146 0.000 1.334 202 I CB -0.737 37.301 38.000 0.063 0.000 1.040 202 I HN 0.254 nan 8.210 nan 0.000 0.405 203 L N 1.452 122.622 121.223 -0.089 0.000 2.043 203 L HA -0.209 4.131 4.340 0.000 0.000 0.212 203 L C 2.553 179.274 176.870 -0.248 0.000 1.075 203 L CA 2.186 56.922 54.840 -0.175 0.000 0.752 203 L CB -0.999 40.894 42.059 -0.276 0.000 0.891 203 L HN 0.232 nan 8.230 nan 0.000 0.432 204 A N -0.916 121.739 122.820 -0.274 0.000 1.877 204 A HA -0.265 4.055 4.320 0.000 0.000 0.216 204 A C 2.321 179.848 177.584 -0.096 0.000 1.186 204 A CA 1.670 53.472 52.037 -0.391 0.000 0.620 204 A CB -0.735 17.842 19.000 -0.705 0.000 0.822 204 A HN 0.579 nan 8.150 nan 0.000 0.443 205 E N -0.249 119.958 120.200 0.013 0.000 2.160 205 E HA -0.154 4.196 4.350 0.000 0.000 0.195 205 E C 1.876 178.501 176.600 0.042 0.000 0.991 205 E CA 0.957 57.402 56.400 0.075 0.000 0.810 205 E CB -0.229 29.557 29.700 0.143 0.000 0.742 205 E HN 0.627 nan 8.360 nan 0.000 0.466 206 L N 0.022 121.250 121.223 0.008 0.000 2.046 206 L HA -0.212 4.128 4.340 0.000 0.000 0.208 206 L C 2.272 179.157 176.870 0.025 0.000 1.077 206 L CA 0.978 55.831 54.840 0.022 0.000 0.747 206 L CB -0.231 41.846 42.059 0.030 0.000 0.896 206 L HN 0.264 nan 8.230 nan 0.000 0.432 207 L N -1.648 119.567 121.223 -0.014 0.000 2.127 207 L HA -0.143 4.197 4.340 0.000 0.000 0.203 207 L C 2.090 179.003 176.870 0.073 0.000 1.080 207 L CA 0.424 55.274 54.840 0.017 0.000 0.768 207 L CB -0.408 41.629 42.059 -0.035 0.000 0.924 207 L HN 0.128 nan 8.230 nan 0.000 0.444 208 L N -0.467 120.815 121.223 0.098 0.000 2.478 208 L HA 0.034 4.374 4.340 0.000 0.000 0.223 208 L C 1.178 178.078 176.870 0.050 0.000 1.140 208 L CA 0.640 55.528 54.840 0.080 0.000 0.842 208 L CB -0.946 41.170 42.059 0.096 0.000 0.953 208 L HN 0.253 nan 8.230 nan 0.000 0.452 209 R N -1.388 119.143 120.500 0.051 0.000 3.641 209 R HA -0.167 4.173 4.340 0.000 0.000 0.286 209 R C -1.089 175.234 176.300 0.038 0.000 1.153 209 R CA 0.725 56.852 56.100 0.045 0.000 0.775 209 R CB -1.384 28.941 30.300 0.041 0.000 1.215 209 R HN 0.080 nan 8.270 nan 0.000 0.474 210 V N -0.607 119.332 119.914 0.041 0.000 3.147 210 V HA 0.419 4.539 4.120 0.000 0.000 0.299 210 V C -2.416 173.683 176.094 0.010 0.000 1.302 210 V CA -1.797 60.512 62.300 0.015 0.000 1.015 210 V CB 2.628 34.443 31.823 -0.012 0.000 1.086 210 V HN -0.054 nan 8.190 nan 0.000 0.437 211 P HA 0.073 nan 4.420 nan 0.000 0.263 211 P C 0.182 177.383 177.300 -0.166 0.000 1.195 211 P CA 0.296 63.302 63.100 -0.156 0.000 0.762 211 P CB 0.233 31.586 31.700 -0.578 0.000 0.799 212 F N 5.200 125.012 119.950 -0.229 0.000 2.084 212 F HA 0.024 4.551 4.527 0.000 0.000 0.296 212 F C 0.713 176.352 175.800 -0.270 0.000 1.111 212 F CA 1.529 59.417 58.000 -0.186 0.000 1.224 212 F CB -0.097 38.856 39.000 -0.078 0.000 0.991 212 F HN 0.132 nan 8.300 nan 0.000 0.471 213 L N 2.021 122.969 121.223 -0.458 0.000 2.556 213 L HA 0.338 4.678 4.340 0.000 0.000 0.243 213 L C -2.597 173.946 176.870 -0.544 0.000 1.331 213 L CA -1.822 52.682 54.840 -0.560 0.000 0.927 213 L CB 0.812 42.556 42.059 -0.524 0.000 1.219 213 L HN -0.131 nan 8.230 nan 0.000 0.490 214 P HA 0.177 nan 4.420 nan 0.000 0.280 214 P C 0.166 177.288 177.300 -0.296 0.000 1.300 214 P CA 0.058 62.393 63.100 -1.275 0.000 0.785 214 P CB 1.203 32.159 31.700 -1.239 0.000 0.874 215 G N 2.600 111.543 108.800 0.239 0.000 2.422 215 G HA2 0.181 4.141 3.960 0.000 0.000 0.317 215 G HA3 0.181 4.141 3.960 0.000 0.000 0.317 215 G C 0.353 175.414 174.900 0.268 0.000 1.210 215 G CA -0.388 44.837 45.100 0.208 0.000 0.930 215 G HN 0.178 nan 8.290 nan 0.000 0.468 216 D N 0.578 121.072 120.400 0.156 0.000 2.133 216 D HA -0.076 4.564 4.640 0.000 0.000 0.195 216 D C 2.005 178.357 176.300 0.087 0.000 0.997 216 D CA 2.042 56.115 54.000 0.122 0.000 0.840 216 D CB 0.347 41.191 40.800 0.073 0.000 0.947 216 D HN 0.531 nan 8.370 nan 0.000 0.452 217 S N -1.686 114.055 115.700 0.068 0.000 2.998 217 S HA 0.346 4.816 4.470 0.000 0.000 0.321 217 S C 0.193 174.814 174.600 0.034 0.000 1.171 217 S CA -0.662 57.563 58.200 0.043 0.000 0.882 217 S CB 1.177 64.396 63.200 0.032 0.000 1.301 217 S HN -0.240 nan 8.310 nan 0.000 0.629 218 D N 0.489 120.897 120.400 0.014 0.000 2.202 218 D HA 0.186 4.826 4.640 0.000 0.000 0.214 218 D C 1.849 178.139 176.300 -0.018 0.000 0.967 218 D CA 0.744 54.734 54.000 -0.017 0.000 0.871 218 D CB -0.420 40.364 40.800 -0.026 0.000 1.020 218 D HN 0.337 nan 8.370 nan 0.000 0.474 219 L N 0.763 122.000 121.223 0.023 0.000 2.187 219 L HA -0.190 4.150 4.340 0.000 0.000 0.213 219 L C 1.596 178.527 176.870 0.101 0.000 1.100 219 L CA 1.464 56.357 54.840 0.089 0.000 0.765 219 L CB -0.106 41.985 42.059 0.053 0.000 0.904 219 L HN -0.030 nan 8.230 nan 0.000 0.437 220 D N -1.459 118.969 120.400 0.045 0.000 2.085 220 D HA -0.233 4.407 4.640 0.000 0.000 0.199 220 D C 2.112 178.400 176.300 -0.019 0.000 0.981 220 D CA 1.075 55.092 54.000 0.029 0.000 0.834 220 D CB -0.023 40.794 40.800 0.029 0.000 0.992 220 D HN 0.219 nan 8.370 nan 0.000 0.457 221 Q N 0.213 119.998 119.800 -0.025 0.000 2.096 221 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 221 Q C 2.331 178.209 176.000 -0.204 0.000 0.993 221 Q CA 1.558 57.317 55.803 -0.073 0.000 0.862 221 Q CB -0.663 28.057 28.738 -0.030 0.000 0.915 221 Q HN 0.426 nan 8.270 nan 0.000 0.416 222 L N -0.911 120.163 121.223 -0.249 0.000 2.046 222 L HA -0.197 4.143 4.340 0.000 0.000 0.208 222 L C 2.504 179.025 176.870 -0.582 0.000 1.077 222 L CA 1.794 56.299 54.840 -0.559 0.000 0.747 222 L CB -0.747 41.014 42.059 -0.496 0.000 0.896 222 L HN 0.359 nan 8.230 nan 0.000 0.432 223 T N -0.839 113.655 114.554 -0.100 0.000 2.812 223 T HA -0.125 4.225 4.350 0.000 0.000 0.264 223 T C 2.031 176.598 174.700 -0.221 0.000 1.042 223 T CA 0.960 63.076 62.100 0.028 0.000 1.140 223 T CB 0.039 69.065 68.868 0.263 0.000 0.870 223 T HN 0.230 nan 8.240 nan 0.000 0.445 224 R N 0.293 120.661 120.500 -0.220 0.000 2.083 224 R HA -0.054 4.286 4.340 0.000 0.000 0.237 224 R C 2.419 178.507 176.300 -0.353 0.000 1.137 224 R CA 1.631 57.562 56.100 -0.281 0.000 0.951 224 R CB -0.714 29.429 30.300 -0.262 0.000 0.851 224 R HN 0.451 nan 8.270 nan 0.000 0.434 225 I N 0.096 120.448 120.570 -0.364 0.000 2.091 225 I HA -0.332 3.839 4.170 0.000 0.000 0.239 225 I C 2.220 178.229 176.117 -0.181 0.000 1.061 225 I CA 1.815 62.934 61.300 -0.302 0.000 1.317 225 I CB -0.341 37.445 38.000 -0.358 0.000 1.031 225 I HN 0.088 nan 8.210 nan 0.000 0.401 226 F N 0.751 120.612 119.950 -0.148 0.000 2.186 226 F HA -0.199 4.328 4.527 0.000 0.000 0.299 226 F C 2.701 178.313 175.800 -0.314 0.000 1.090 226 F CA 1.089 59.001 58.000 -0.148 0.000 1.307 226 F CB -0.360 38.486 39.000 -0.257 0.000 1.019 226 F HN 0.211 nan 8.300 nan 0.000 0.489 227 E N -0.099 119.786 120.200 -0.526 0.000 2.153 227 E HA -0.168 4.183 4.350 0.000 0.000 0.194 227 E C 1.657 178.118 176.600 -0.232 0.000 0.988 227 E CA 1.779 57.707 56.400 -0.787 0.000 0.811 227 E CB -0.598 28.553 29.700 -0.914 0.000 0.746 227 E HN 0.236 nan 8.360 nan 0.000 0.466 228 T N 1.073 115.505 114.554 -0.203 0.000 2.851 228 T HA 0.085 4.436 4.350 0.000 0.000 0.262 228 T C 1.670 176.361 174.700 -0.017 0.000 1.043 228 T CA 0.827 62.838 62.100 -0.147 0.000 1.140 228 T CB 0.036 68.717 68.868 -0.312 0.000 0.872 228 T HN 0.143 nan 8.240 nan 0.000 0.446 229 L N 0.267 121.548 121.223 0.096 0.000 2.640 229 L HA 0.375 4.715 4.340 0.000 0.000 0.230 229 L C 1.051 178.158 176.870 0.395 0.000 1.123 229 L CA -0.308 54.671 54.840 0.232 0.000 0.900 229 L CB -0.223 41.990 42.059 0.256 0.000 1.146 229 L HN 0.398 nan 8.230 nan 0.000 0.484 230 G N 1.061 110.067 108.800 0.343 0.000 2.777 230 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 230 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 230 G C -0.054 175.037 174.900 0.319 0.000 1.177 230 G CA -0.339 44.958 45.100 0.329 0.000 0.775 230 G HN 0.170 nan 8.290 nan 0.000 0.613 231 T N 0.940 115.577 114.554 0.138 0.000 2.884 231 T HA 0.640 4.990 4.350 0.000 0.000 0.298 231 T C -1.973 172.570 174.700 -0.261 0.000 0.998 231 T CA -1.098 60.811 62.100 -0.317 0.000 1.124 231 T CB 1.627 70.302 68.868 -0.321 0.000 0.931 231 T HN 0.499 nan 8.240 nan 0.000 0.531 232 P HA 0.265 nan 4.420 nan 0.000 0.275 232 P C 0.416 177.685 177.300 -0.051 0.000 1.227 232 P CA -0.387 62.590 63.100 -0.205 0.000 0.781 232 P CB 0.367 31.896 31.700 -0.284 0.000 0.906 233 T N 1.050 115.635 114.554 0.051 0.000 2.652 233 T HA -0.025 4.325 4.350 0.000 0.000 0.345 233 T C 1.296 176.023 174.700 0.045 0.000 1.051 233 T CA 0.028 62.155 62.100 0.045 0.000 1.021 233 T CB 0.267 69.179 68.868 0.073 0.000 1.141 233 T HN 0.384 nan 8.240 nan 0.000 0.518 234 E N 0.286 120.502 120.200 0.026 0.000 2.190 234 E HA -0.059 4.291 4.350 0.000 0.000 0.191 234 E C 2.317 178.957 176.600 0.068 0.000 0.978 234 E CA 0.639 57.049 56.400 0.017 0.000 0.839 234 E CB -0.134 29.552 29.700 -0.024 0.000 0.787 234 E HN 0.682 nan 8.360 nan 0.000 0.473 235 E N 0.420 120.664 120.200 0.072 0.000 2.106 235 E HA -0.204 4.146 4.350 0.000 0.000 0.192 235 E C 1.892 178.572 176.600 0.132 0.000 0.984 235 E CA 0.805 57.258 56.400 0.088 0.000 0.806 235 E CB -0.426 29.315 29.700 0.069 0.000 0.750 235 E HN 0.365 nan 8.360 nan 0.000 0.458 236 Q N -0.749 119.149 119.800 0.163 0.000 2.084 236 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 236 Q C 0.208 176.393 176.000 0.309 0.000 0.978 236 Q CA 0.996 56.937 55.803 0.230 0.000 0.844 236 Q CB 0.071 28.977 28.738 0.279 0.000 0.898 236 Q HN 0.289 nan 8.270 nan 0.000 0.426 237 W N 1.721 123.065 121.300 0.072 0.000 2.604 237 W HA 0.320 4.980 4.660 0.000 0.000 0.302 237 W C -2.981 173.533 176.519 -0.009 0.000 1.013 237 W CA -3.095 54.286 57.345 0.061 0.000 1.338 237 W CB 1.175 30.670 29.460 0.058 0.000 1.233 237 W HN -0.131 nan 8.180 nan 0.000 0.390 238 P HA 0.192 nan 4.420 nan 0.000 0.280 238 P C -0.058 177.282 177.300 0.067 0.000 1.244 238 P CA 0.493 63.667 63.100 0.124 0.000 0.784 238 P CB 1.763 33.530 31.700 0.112 0.000 0.913 239 D N 0.215 120.554 120.400 -0.102 0.000 2.876 239 D HA -0.182 4.458 4.640 0.000 0.000 0.196 239 D C 1.183 177.203 176.300 -0.466 0.000 1.014 239 D CA 1.069 54.953 54.000 -0.193 0.000 1.012 239 D CB -1.711 39.053 40.800 -0.061 0.000 1.080 239 D HN 0.416 nan 8.370 nan 0.000 0.438 240 M N -0.049 119.121 119.600 -0.717 0.000 2.106 240 M HA -0.238 4.243 4.480 0.000 0.000 0.259 240 M C 1.877 177.439 176.300 -1.230 0.000 1.068 240 M CA 2.126 56.615 55.300 -1.353 0.000 1.100 240 M CB -0.208 31.592 32.600 -1.333 0.000 1.351 240 M HN 0.393 nan 8.290 nan 0.000 0.404 241 C N 0.473 119.124 119.300 -1.082 0.000 2.432 241 C HA -0.044 4.416 4.460 0.000 0.000 0.280 241 C C 2.553 177.046 174.990 -0.828 0.000 1.353 241 C CA 1.223 59.391 59.018 -1.417 0.000 1.766 241 C CB -1.299 25.901 27.740 -0.900 0.000 1.924 241 C HN 0.709 nan 8.230 nan 0.000 0.509 242 S N 0.172 115.565 115.700 -0.512 0.000 2.701 242 S HA 0.166 4.636 4.470 0.000 0.000 0.220 242 S C 0.246 174.717 174.600 -0.214 0.000 0.954 242 S CA -0.050 57.983 58.200 -0.278 0.000 0.936 242 S CB -0.459 62.627 63.200 -0.191 0.000 0.777 242 S HN 0.319 nan 8.310 nan 0.000 0.518 243 L N 2.854 123.895 121.223 -0.304 0.000 2.525 243 L HA 0.226 4.566 4.340 0.000 0.000 0.278 243 L C -1.342 175.528 176.870 -0.000 0.000 1.218 243 L CA -1.693 53.061 54.840 -0.143 0.000 0.878 243 L CB -0.035 41.889 42.059 -0.226 0.000 1.127 243 L HN 0.021 nan 8.230 nan 0.000 0.492 244 P HA -0.132 nan 4.420 nan 0.000 0.217 244 P C -0.003 177.376 177.300 0.132 0.000 1.148 244 P CA 1.395 64.545 63.100 0.084 0.000 0.834 244 P CB 0.287 32.040 31.700 0.089 0.000 0.783 245 D N -3.296 117.236 120.400 0.219 0.000 2.593 245 D HA 0.062 4.702 4.640 0.000 0.000 0.241 245 D C -0.175 176.386 176.300 0.434 0.000 1.257 245 D CA -0.535 53.629 54.000 0.273 0.000 0.828 245 D CB -0.634 40.320 40.800 0.257 0.000 1.049 245 D HN 0.152 nan 8.370 nan 0.000 0.490 246 Y N 1.762 122.130 120.300 0.114 0.000 2.544 246 Y HA 0.171 4.722 4.550 0.000 0.000 0.330 246 Y C -0.284 175.675 175.900 0.099 0.000 1.136 246 Y CA -0.026 57.999 58.100 -0.125 0.000 1.417 246 Y CB 0.389 38.609 38.460 -0.400 0.000 1.229 246 Y HN -0.253 nan 8.280 nan 0.000 0.532 247 V N 5.322 125.017 119.914 -0.365 0.000 2.715 247 V HA 0.360 4.480 4.120 0.000 0.000 0.310 247 V C -0.195 175.429 176.094 -0.783 0.000 1.054 247 V CA -1.092 60.977 62.300 -0.384 0.000 0.928 247 V CB 2.074 33.832 31.823 -0.108 0.000 1.007 247 V HN 0.802 nan 8.190 nan 0.000 0.437 248 T N 3.024 117.271 114.554 -0.511 0.000 2.832 248 T HA 0.569 4.920 4.350 0.000 0.000 0.296 248 T C -0.598 174.007 174.700 -0.158 0.000 0.968 248 T CA 0.031 61.982 62.100 -0.247 0.000 1.107 248 T CB 0.130 68.950 68.868 -0.080 0.000 0.916 248 T HN 0.269 nan 8.240 nan 0.000 0.517 249 F N 1.360 121.248 119.950 -0.104 0.000 2.432 249 F HA 0.385 4.912 4.527 0.000 0.000 0.329 249 F C 1.098 176.901 175.800 0.004 0.000 1.076 249 F CA -1.336 56.673 58.000 0.016 0.000 1.018 249 F CB 1.168 40.209 39.000 0.069 0.000 1.201 249 F HN 0.365 nan 8.300 nan 0.000 0.489 250 K N 1.241 121.735 120.400 0.156 0.000 2.504 250 K HA 0.057 4.378 4.320 0.000 0.000 0.278 250 K C 0.232 176.801 176.600 -0.052 0.000 1.025 250 K CA 0.039 56.285 56.287 -0.068 0.000 1.093 250 K CB 0.175 32.477 32.500 -0.331 0.000 0.873 250 K HN 0.639 nan 8.250 nan 0.000 0.483 251 S N 4.039 119.689 115.700 -0.084 0.000 2.516 251 S HA 0.156 4.626 4.470 0.000 0.000 0.282 251 S C -0.474 174.064 174.600 -0.103 0.000 1.286 251 S CA -0.493 57.694 58.200 -0.022 0.000 1.066 251 S CB -0.043 63.144 63.200 -0.022 0.000 0.884 251 S HN 0.340 nan 8.310 nan 0.000 0.491 252 F N 4.519 124.496 119.950 0.044 0.000 2.469 252 F HA 0.447 4.974 4.527 0.000 0.000 0.332 252 F C -1.539 174.301 175.800 0.066 0.000 1.103 252 F CA -2.106 55.935 58.000 0.068 0.000 0.979 252 F CB 1.992 41.057 39.000 0.109 0.000 1.137 252 F HN 0.405 nan 8.300 nan 0.000 0.463 253 P HA 0.066 nan 4.420 nan 0.000 0.217 253 P C 0.149 177.558 177.300 0.181 0.000 1.150 253 P CA 1.257 64.454 63.100 0.161 0.000 0.832 253 P CB 0.086 31.852 31.700 0.111 0.000 0.787 254 G N -0.576 108.349 108.800 0.208 0.000 2.731 254 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 254 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 254 G C -0.722 174.228 174.900 0.085 0.000 1.395 254 G CA -0.852 44.338 45.100 0.149 0.000 0.870 254 G HN 0.132 nan 8.290 nan 0.000 0.591 255 I N 3.113 123.707 120.570 0.041 0.000 2.396 255 I HA 0.413 4.583 4.170 0.000 0.000 0.292 255 I C -1.577 174.525 176.117 -0.026 0.000 0.999 255 I CA -1.927 59.377 61.300 0.008 0.000 1.310 255 I CB 1.680 39.678 38.000 -0.003 0.000 1.404 255 I HN 0.348 nan 8.210 nan 0.000 0.496 256 P HA 0.052 nan 4.420 nan 0.000 0.272 256 P C 0.498 177.770 177.300 -0.047 0.000 1.223 256 P CA -0.427 62.605 63.100 -0.114 0.000 0.784 256 P CB 0.530 32.043 31.700 -0.311 0.000 0.923 257 L N 1.421 122.664 121.223 0.033 0.000 2.131 257 L HA -0.185 4.155 4.340 0.000 0.000 0.210 257 L C 2.156 179.134 176.870 0.180 0.000 1.092 257 L CA 1.826 56.746 54.840 0.133 0.000 0.759 257 L CB -1.764 40.404 42.059 0.181 0.000 0.903 257 L HN 0.608 nan 8.230 nan 0.000 0.435 258 H N -1.623 117.493 119.070 0.076 0.000 2.495 258 H HA -0.104 4.452 4.556 0.000 0.000 0.287 258 H C 1.911 177.382 175.328 0.239 0.000 1.033 258 H CA 1.333 57.469 56.048 0.146 0.000 1.307 258 H CB 0.326 30.173 29.762 0.143 0.000 1.401 258 H HN 0.545 nan 8.280 nan 0.000 0.555 259 H N -0.342 118.659 119.070 -0.116 0.000 2.384 259 H HA -0.030 4.526 4.556 0.000 0.000 0.300 259 H C 2.477 177.646 175.328 -0.266 0.000 1.057 259 H CA 0.804 56.731 56.048 -0.202 0.000 1.370 259 H CB 0.548 30.250 29.762 -0.099 0.000 1.417 259 H HN 0.275 nan 8.280 nan 0.000 0.527 260 I N 0.446 120.893 120.570 -0.206 0.000 2.163 260 I HA -0.230 3.941 4.170 0.000 0.000 0.243 260 I C 0.040 175.708 176.117 -0.749 0.000 1.085 260 I CA 1.361 62.303 61.300 -0.598 0.000 1.347 260 I CB -0.035 37.363 38.000 -1.003 0.000 1.044 260 I HN 0.030 nan 8.210 nan 0.000 0.408 261 F N -0.051 119.842 119.950 -0.096 0.000 2.443 261 F HA 0.307 4.835 4.527 0.000 0.000 0.369 261 F C 1.102 176.834 175.800 -0.113 0.000 1.090 261 F CA -0.371 57.560 58.000 -0.115 0.000 1.129 261 F CB 1.068 39.986 39.000 -0.137 0.000 1.367 261 F HN -0.271 nan 8.300 nan 0.000 0.465 262 S N 1.080 116.758 115.700 -0.038 0.000 2.528 262 S HA 0.049 4.519 4.470 0.000 0.000 0.219 262 S C 2.098 176.685 174.600 -0.023 0.000 0.985 262 S CA 0.671 58.785 58.200 -0.145 0.000 0.914 262 S CB 0.200 63.271 63.200 -0.215 0.000 0.776 262 S HN 0.699 nan 8.310 nan 0.000 0.526 263 A N 1.495 124.334 122.820 0.032 0.000 2.014 263 A HA 0.449 4.769 4.320 0.000 0.000 0.218 263 A C 1.236 178.858 177.584 0.063 0.000 1.163 263 A CA 0.725 52.788 52.037 0.042 0.000 0.652 263 A CB -0.474 18.549 19.000 0.039 0.000 0.808 263 A HN 0.475 nan 8.150 nan 0.000 0.449 264 A N 0.157 123.035 122.820 0.096 0.000 2.440 264 A HA 0.518 4.839 4.320 0.000 0.000 0.251 264 A C 0.751 178.389 177.584 0.091 0.000 1.089 264 A CA 0.201 52.281 52.037 0.072 0.000 0.779 264 A CB -0.133 18.907 19.000 0.067 0.000 1.022 264 A HN 0.764 nan 8.150 nan 0.000 0.492 265 G N 0.779 109.607 108.800 0.046 0.000 2.425 265 G HA2 0.410 4.371 3.960 0.000 0.000 0.302 265 G HA3 0.410 4.371 3.960 0.000 0.000 0.302 265 G C 0.076 174.987 174.900 0.019 0.000 1.159 265 G CA -0.326 44.798 45.100 0.041 0.000 0.865 265 G HN 0.651 nan 8.290 nan 0.000 0.515 266 D N 0.761 121.168 120.400 0.011 0.000 2.203 266 D HA -0.130 4.510 4.640 0.000 0.000 0.199 266 D C 1.460 177.752 176.300 -0.014 0.000 0.997 266 D CA 1.239 55.236 54.000 -0.005 0.000 0.863 266 D CB 0.214 41.006 40.800 -0.013 0.000 0.928 266 D HN 0.374 nan 8.370 nan 0.000 0.458 267 D N -0.611 119.794 120.400 0.007 0.000 2.347 267 D HA -0.024 4.617 4.640 0.000 0.000 0.215 267 D C 2.008 178.281 176.300 -0.045 0.000 0.976 267 D CA 0.057 54.067 54.000 0.017 0.000 0.884 267 D CB 0.211 41.045 40.800 0.056 0.000 0.915 267 D HN 0.227 nan 8.370 nan 0.000 0.526 268 L N -0.388 120.767 121.223 -0.113 0.000 2.185 268 L HA 0.114 4.454 4.340 0.000 0.000 0.198 268 L C 1.979 178.636 176.870 -0.354 0.000 1.079 268 L CA 0.884 55.462 54.840 -0.437 0.000 0.780 268 L CB -0.644 41.219 42.059 -0.326 0.000 0.955 268 L HN -0.137 nan 8.230 nan 0.000 0.462 269 L N 0.482 121.594 121.223 -0.186 0.000 2.040 269 L HA -0.380 3.960 4.340 0.000 0.000 0.228 269 L C 2.355 179.152 176.870 -0.123 0.000 1.092 269 L CA 1.983 56.756 54.840 -0.112 0.000 0.805 269 L CB -1.123 40.932 42.059 -0.008 0.000 0.905 269 L HN 0.366 nan 8.230 nan 0.000 0.443 270 D N -0.435 119.905 120.400 -0.100 0.000 2.170 270 D HA -0.241 4.399 4.640 0.000 0.000 0.193 270 D C 1.979 178.204 176.300 -0.124 0.000 1.004 270 D CA 1.638 55.588 54.000 -0.083 0.000 0.860 270 D CB -0.260 40.507 40.800 -0.054 0.000 0.931 270 D HN 0.292 nan 8.370 nan 0.000 0.448 271 L N -0.084 121.007 121.223 -0.221 0.000 2.131 271 L HA 0.021 4.361 4.340 0.000 0.000 0.206 271 L C 2.037 178.752 176.870 -0.259 0.000 1.087 271 L CA 1.033 55.721 54.840 -0.254 0.000 0.767 271 L CB -0.214 41.584 42.059 -0.433 0.000 0.917 271 L HN -0.047 nan 8.230 nan 0.000 0.441 272 I N -0.391 120.010 120.570 -0.282 0.000 2.179 272 I HA -0.299 3.872 4.170 0.000 0.000 0.242 272 I C 2.591 178.683 176.117 -0.040 0.000 1.088 272 I CA 1.324 62.505 61.300 -0.200 0.000 1.357 272 I CB -0.401 37.447 38.000 -0.254 0.000 1.051 272 I HN 0.376 nan 8.210 nan 0.000 0.409 273 Q N 1.079 120.856 119.800 -0.038 0.000 2.118 273 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 273 Q C 2.103 178.093 176.000 -0.017 0.000 0.998 273 Q CA 2.389 58.195 55.803 0.005 0.000 0.872 273 Q CB -0.974 27.761 28.738 -0.005 0.000 0.925 273 Q HN 0.534 nan 8.270 nan 0.000 0.414 274 G N -0.975 107.784 108.800 -0.068 0.000 2.494 274 G HA2 -0.061 3.900 3.960 0.000 0.000 0.216 274 G HA3 -0.061 3.900 3.960 0.000 0.000 0.216 274 G C 1.205 176.023 174.900 -0.137 0.000 1.140 274 G CA 0.486 45.540 45.100 -0.077 0.000 0.801 274 G HN 0.383 nan 8.290 nan 0.000 0.536 275 L N -1.057 120.012 121.223 -0.256 0.000 2.395 275 L HA 0.277 4.617 4.340 0.000 0.000 0.218 275 L C 1.645 178.157 176.870 -0.595 0.000 1.130 275 L CA 0.506 55.079 54.840 -0.445 0.000 0.826 275 L CB -0.052 41.608 42.059 -0.665 0.000 0.941 275 L HN 0.139 nan 8.230 nan 0.000 0.451 276 F N -0.873 118.909 119.950 -0.281 0.000 2.661 276 F HA 0.248 4.775 4.527 0.000 0.000 0.306 276 F C 0.714 176.329 175.800 -0.308 0.000 1.094 276 F CA -0.677 57.067 58.000 -0.427 0.000 1.254 276 F CB 0.408 39.101 39.000 -0.512 0.000 1.040 276 F HN -0.180 nan 8.300 nan 0.000 0.562 277 L N 1.081 122.276 121.223 -0.047 0.000 2.628 277 L HA -0.101 4.239 4.340 0.000 0.000 0.274 277 L C 1.038 177.862 176.870 -0.076 0.000 1.209 277 L CA 0.123 54.932 54.840 -0.052 0.000 0.930 277 L CB 0.069 42.119 42.059 -0.015 0.000 1.183 277 L HN 0.203 nan 8.230 nan 0.000 0.492 278 F N 0.868 120.844 119.950 0.043 0.000 2.095 278 F HA -0.193 4.334 4.527 0.000 0.000 0.298 278 F C 1.702 176.944 175.800 -0.931 0.000 1.104 278 F CA 0.853 58.663 58.000 -0.316 0.000 1.232 278 F CB -0.259 38.656 39.000 -0.143 0.000 0.987 278 F HN 0.601 nan 8.300 nan 0.000 0.475 279 N N 1.760 120.158 118.700 -0.503 0.000 2.423 279 N HA 0.009 4.749 4.740 0.000 0.000 0.275 279 N C -2.013 173.339 175.510 -0.264 0.000 1.283 279 N CA -1.556 51.166 53.050 -0.548 0.000 0.932 279 N CB 0.693 39.102 38.487 -0.129 0.000 1.185 279 N HN -0.144 nan 8.380 nan 0.000 0.483 280 P HA -0.155 nan 4.420 nan 0.000 0.219 280 P C 0.422 177.706 177.300 -0.027 0.000 1.144 280 P CA 1.192 64.247 63.100 -0.075 0.000 0.806 280 P CB 0.042 31.759 31.700 0.028 0.000 0.771 281 C N -5.557 113.735 119.300 -0.014 0.000 3.491 281 C HA 0.697 5.158 4.460 0.000 0.000 0.298 281 C C 2.221 177.209 174.990 -0.003 0.000 1.424 281 C CA -0.117 58.898 59.018 -0.005 0.000 1.772 281 C CB -0.933 26.812 27.740 0.009 0.000 2.447 281 C HN 0.117 nan 8.230 nan 0.000 0.670 282 A N 1.000 123.816 122.820 -0.006 0.000 2.016 282 A HA 0.104 4.425 4.320 0.000 0.000 0.217 282 A C 1.501 179.080 177.584 -0.010 0.000 1.162 282 A CA 0.284 52.322 52.037 0.002 0.000 0.662 282 A CB -0.349 18.660 19.000 0.014 0.000 0.812 282 A HN 0.662 nan 8.150 nan 0.000 0.450 283 R N 0.567 121.053 120.500 -0.024 0.000 2.585 283 R HA 0.182 4.522 4.340 0.000 0.000 0.275 283 R C 0.096 176.382 176.300 -0.023 0.000 1.018 283 R CA -0.117 55.967 56.100 -0.027 0.000 1.072 283 R CB 0.049 30.336 30.300 -0.023 0.000 0.953 283 R HN 0.509 nan 8.270 nan 0.000 0.419 284 I N 3.007 123.558 120.570 -0.032 0.000 2.948 284 I HA -0.059 4.111 4.170 0.000 0.000 0.290 284 I C -0.240 175.872 176.117 -0.009 0.000 1.226 284 I CA 0.763 62.050 61.300 -0.022 0.000 1.413 284 I CB 0.809 38.788 38.000 -0.035 0.000 1.352 284 I HN 0.661 nan 8.210 nan 0.000 0.597 285 T N 6.404 120.962 114.554 0.006 0.000 2.945 285 T HA 0.446 4.797 4.350 0.000 0.000 0.286 285 T C 0.921 175.646 174.700 0.041 0.000 1.025 285 T CA -0.013 62.103 62.100 0.026 0.000 1.039 285 T CB 1.777 70.652 68.868 0.011 0.000 1.068 285 T HN 0.736 nan 8.240 nan 0.000 0.497 286 A N 1.332 124.196 122.820 0.074 0.000 1.865 286 A HA -0.132 4.188 4.320 0.000 0.000 0.217 286 A C 2.483 180.070 177.584 0.005 0.000 1.191 286 A CA 2.623 54.677 52.037 0.030 0.000 0.623 286 A CB -1.509 17.487 19.000 -0.006 0.000 0.826 286 A HN 0.891 nan 8.150 nan 0.000 0.444 287 T N -1.161 113.398 114.554 0.008 0.000 2.833 287 T HA -0.219 4.131 4.350 0.000 0.000 0.269 287 T C 1.943 176.648 174.700 0.010 0.000 1.054 287 T CA 1.946 64.044 62.100 -0.004 0.000 1.135 287 T CB -0.431 68.437 68.868 -0.001 0.000 0.869 287 T HN 0.622 nan 8.240 nan 0.000 0.466 288 Q N 0.256 120.069 119.800 0.021 0.000 2.084 288 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 288 Q C 2.818 178.858 176.000 0.067 0.000 0.978 288 Q CA 1.549 57.372 55.803 0.033 0.000 0.844 288 Q CB -0.434 28.317 28.738 0.022 0.000 0.898 288 Q HN 0.721 nan 8.270 nan 0.000 0.426 289 A N 1.233 124.101 122.820 0.080 0.000 1.865 289 A HA -0.190 4.130 4.320 0.000 0.000 0.217 289 A C 2.111 179.866 177.584 0.284 0.000 1.191 289 A CA 1.263 53.408 52.037 0.180 0.000 0.623 289 A CB -0.935 18.168 19.000 0.170 0.000 0.826 289 A HN 0.310 nan 8.150 nan 0.000 0.444 290 L N -0.640 120.605 121.223 0.036 0.000 2.089 290 L HA -0.237 4.103 4.340 0.000 0.000 0.213 290 L C 2.035 178.922 176.870 0.029 0.000 1.079 290 L CA 1.725 56.437 54.840 -0.213 0.000 0.758 290 L CB -0.468 41.442 42.059 -0.250 0.000 0.891 290 L HN 0.376 nan 8.230 nan 0.000 0.433 291 K N -0.462 119.985 120.400 0.079 0.000 2.505 291 K HA 0.062 4.382 4.320 0.000 0.000 0.192 291 K C 0.458 177.136 176.600 0.131 0.000 1.025 291 K CA -0.094 56.242 56.287 0.081 0.000 1.086 291 K CB 0.121 32.648 32.500 0.044 0.000 0.840 291 K HN 0.165 nan 8.250 nan 0.000 0.514 292 M N 1.272 121.009 119.600 0.229 0.000 2.235 292 M HA 0.029 4.509 4.480 0.000 0.000 0.351 292 M C 1.062 177.482 176.300 0.200 0.000 1.178 292 M CA 0.051 55.474 55.300 0.205 0.000 1.143 292 M CB 0.845 33.584 32.600 0.232 0.000 1.530 292 M HN -0.190 nan 8.290 nan 0.000 0.461 293 K N 2.857 123.326 120.400 0.114 0.000 2.059 293 K HA -0.266 4.054 4.320 0.000 0.000 0.212 293 K C 1.646 178.289 176.600 0.072 0.000 1.050 293 K CA 2.114 58.448 56.287 0.078 0.000 0.927 293 K CB -1.071 31.456 32.500 0.046 0.000 0.714 293 K HN 0.887 nan 8.250 nan 0.000 0.447 294 Y N 0.631 120.868 120.300 -0.104 0.000 2.271 294 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 294 Y C 1.764 177.489 175.900 -0.293 0.000 1.189 294 Y CA 1.534 59.484 58.100 -0.249 0.000 1.229 294 Y CB -0.457 37.749 38.460 -0.423 0.000 0.973 294 Y HN 0.000 nan 8.280 nan 0.000 0.537 295 F N -0.751 119.147 119.950 -0.087 0.000 2.530 295 F HA 0.002 4.529 4.527 0.000 0.000 0.292 295 F C 2.291 177.999 175.800 -0.153 0.000 1.109 295 F CA 0.616 58.503 58.000 -0.188 0.000 1.450 295 F CB -0.146 38.838 39.000 -0.026 0.000 1.114 295 F HN 0.115 nan 8.300 nan 0.000 0.560 296 S N -0.812 114.939 115.700 0.085 0.000 2.679 296 S HA 0.157 4.627 4.470 0.000 0.000 0.233 296 S C 0.118 174.701 174.600 -0.028 0.000 0.951 296 S CA -0.391 57.826 58.200 0.028 0.000 0.973 296 S CB -0.623 62.601 63.200 0.041 0.000 0.778 296 S HN 0.050 nan 8.310 nan 0.000 0.477 297 N N 1.283 119.928 118.700 -0.093 0.000 2.457 297 N HA 0.434 5.174 4.740 0.000 0.000 0.290 297 N C 0.864 176.302 175.510 -0.122 0.000 1.232 297 N CA -1.063 51.924 53.050 -0.104 0.000 0.852 297 N CB 1.113 39.535 38.487 -0.107 0.000 1.313 297 N HN -0.091 nan 8.380 nan 0.000 0.522 298 R N 0.411 120.861 120.500 -0.083 0.000 2.271 298 R HA -0.172 4.168 4.340 0.000 0.000 0.235 298 R C -1.349 174.903 176.300 -0.080 0.000 1.112 298 R CA 1.919 57.979 56.100 -0.067 0.000 0.886 298 R CB -2.125 28.145 30.300 -0.049 0.000 0.934 298 R HN 0.584 nan 8.270 nan 0.000 0.420 299 P HA 0.244 nan 4.420 nan 0.000 0.288 299 P C -0.626 176.597 177.300 -0.129 0.000 1.363 299 P CA -0.154 62.885 63.100 -0.101 0.000 0.837 299 P CB 1.310 32.950 31.700 -0.100 0.000 0.981 300 G N 4.910 113.651 108.800 -0.098 0.000 2.664 300 G HA2 0.277 4.237 3.960 0.000 0.000 0.242 300 G HA3 0.277 4.237 3.960 0.000 0.000 0.242 300 G C -2.285 172.566 174.900 -0.082 0.000 1.225 300 G CA -0.966 44.081 45.100 -0.089 0.000 0.849 300 G HN 0.332 nan 8.290 nan 0.000 0.581 301 P HA 0.148 nan 4.420 nan 0.000 0.276 301 P C 0.572 177.851 177.300 -0.035 0.000 1.243 301 P CA -0.129 62.944 63.100 -0.045 0.000 0.768 301 P CB 0.407 32.104 31.700 -0.006 0.000 0.856 302 T N 2.360 116.904 114.554 -0.017 0.000 2.934 302 T HA 0.169 4.519 4.350 0.000 0.000 0.306 302 T C -2.235 172.451 174.700 -0.023 0.000 1.042 302 T CA -1.181 60.931 62.100 0.019 0.000 1.145 302 T CB -0.846 68.121 68.868 0.166 0.000 0.982 302 T HN 0.241 nan 8.240 nan 0.000 0.544 303 P HA 0.230 nan 4.420 nan 0.000 0.272 303 P C 1.434 178.704 177.300 -0.050 0.000 1.230 303 P CA -0.272 62.808 63.100 -0.034 0.000 0.788 303 P CB 0.112 31.798 31.700 -0.024 0.000 0.949 304 G N 1.081 109.854 108.800 -0.046 0.000 2.599 304 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 304 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 304 G C 1.455 176.325 174.900 -0.049 0.000 1.193 304 G CA 1.445 46.517 45.100 -0.046 0.000 0.778 304 G HN 0.701 nan 8.290 nan 0.000 0.589 305 C N -0.842 118.437 119.300 -0.035 0.000 2.456 305 C HA 0.240 4.700 4.460 0.000 0.000 0.279 305 C C 2.426 177.393 174.990 -0.039 0.000 1.427 305 C CA 0.460 59.461 59.018 -0.029 0.000 1.778 305 C CB -0.987 26.743 27.740 -0.017 0.000 1.842 305 C HN 0.485 nan 8.230 nan 0.000 0.531 306 Q N -0.085 119.688 119.800 -0.046 0.000 2.403 306 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 306 Q C 0.113 176.035 176.000 -0.130 0.000 0.932 306 Q CA -0.106 55.668 55.803 -0.049 0.000 0.945 306 Q CB 0.103 28.835 28.738 -0.010 0.000 1.045 306 Q HN 0.512 nan 8.270 nan 0.000 0.511 307 L N 2.257 123.376 121.223 -0.173 0.000 2.350 307 L HA 0.275 4.616 4.340 0.000 0.000 0.275 307 L C -2.140 174.588 176.870 -0.236 0.000 1.099 307 L CA -2.360 52.284 54.840 -0.326 0.000 0.808 307 L CB 0.484 42.394 42.059 -0.248 0.000 1.149 307 L HN -0.046 nan 8.230 nan 0.000 0.442 308 P HA 0.177 nan 4.420 nan 0.000 0.268 308 P C -1.281 176.006 177.300 -0.022 0.000 1.205 308 P CA -0.082 62.943 63.100 -0.124 0.000 0.771 308 P CB 0.464 32.106 31.700 -0.097 0.000 0.858 309 R N 2.773 123.266 120.500 -0.012 0.000 2.686 309 R HA 0.602 4.942 4.340 0.000 0.000 0.283 309 R C -2.296 174.008 176.300 0.007 0.000 0.978 309 R CA -1.752 54.349 56.100 0.002 0.000 0.897 309 R CB 0.957 31.259 30.300 0.002 0.000 1.192 309 R HN 0.343 nan 8.270 nan 0.000 0.457 310 P HA 0.217 nan 4.420 nan 0.000 0.279 310 P C -0.670 176.639 177.300 0.015 0.000 1.276 310 P CA -0.802 62.305 63.100 0.011 0.000 0.801 310 P CB 0.539 32.243 31.700 0.005 0.000 1.127 311 N N 0.000 118.710 118.700 0.016 0.000 1.763 311 N HA 0.000 4.740 4.740 0.000 0.000 0.220 311 N CA 0.000 53.061 53.050 0.019 0.000 0.885 311 N CB 0.000 38.498 38.487 0.017 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667