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 2p31_1_B DATA FIRST_RESID 23 DATA SEQUENCE QDFYDFKAVN IRGKLVSLEK YRGSVSLVVN VASECGFTDQ HYRALQQLQR DATA SEQUENCE DLGPHHFNVL AFPCNQFGQQ EPDSNKEIES FARRTYSVSF PMFSKIAVTG DATA SEQUENCE TGAHPAFKYL AQTSGKEPTW NFWKYLVAPD GKVVGAWDPT VSVEEVRPQI DATA SEQUENCE TALVR 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 23 Q CA 0.000 55.725 55.803 -0.130 0.000 1.022 23 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 24 D N -1.219 118.931 120.400 -0.417 0.000 2.626 24 D HA 0.329 5.012 4.640 0.072 0.000 0.278 24 D C 0.157 176.013 176.300 -0.740 0.000 1.211 24 D CA -0.739 52.915 54.000 -0.577 0.000 0.903 24 D CB 0.182 40.887 40.800 -0.158 0.000 1.408 24 D HN 0.327 nan 8.370 nan 0.000 0.454 25 F N -0.072 119.418 119.950 -0.768 0.000 2.202 25 F HA -0.093 4.499 4.527 0.108 0.000 0.301 25 F C 0.923 176.644 175.800 -0.132 0.000 1.082 25 F CA 1.226 58.972 58.000 -0.422 0.000 1.313 25 F CB -0.058 38.672 39.000 -0.449 0.000 1.024 25 F HN 0.347 nan 8.300 nan 0.000 0.495 26 Y N -0.067 120.210 120.300 -0.038 0.000 2.502 26 Y HA 0.014 4.601 4.550 0.062 0.000 0.295 26 Y C 1.625 177.425 175.900 -0.166 0.000 1.193 26 Y CA -0.043 58.028 58.100 -0.047 0.000 1.295 26 Y CB -1.001 37.498 38.460 0.064 0.000 1.059 26 Y HN 0.103 nan 8.280 nan 0.000 0.514 27 D N -1.060 119.202 120.400 -0.231 0.000 2.354 27 D HA 0.033 4.716 4.640 0.072 0.000 0.209 27 D C 0.001 176.016 176.300 -0.476 0.000 1.015 27 D CA 0.376 54.142 54.000 -0.390 0.000 0.867 27 D CB 0.112 40.566 40.800 -0.577 0.000 0.933 27 D HN 0.081 nan 8.370 nan 0.000 0.520 28 F N 1.100 120.923 119.950 -0.212 0.000 2.380 28 F HA 0.341 4.909 4.527 0.069 0.000 0.321 28 F C 1.170 176.929 175.800 -0.069 0.000 1.103 28 F CA -0.390 57.513 58.000 -0.162 0.000 1.067 28 F CB 1.067 39.917 39.000 -0.250 0.000 1.265 28 F HN -0.551 nan 8.300 nan 0.000 0.517 29 K N 0.853 121.394 120.400 0.235 0.000 2.281 29 K HA 0.913 5.276 4.320 0.072 0.000 0.242 29 K C -1.306 175.489 176.600 0.324 0.000 0.971 29 K CA -1.186 55.225 56.287 0.207 0.000 0.834 29 K CB 2.298 34.884 32.500 0.144 0.000 1.181 29 K HN 0.678 nan 8.250 nan 0.000 0.435 30 A N 0.863 123.873 122.820 0.316 0.000 2.589 30 A HA 0.428 4.791 4.320 0.072 0.000 0.296 30 A C -1.268 176.557 177.584 0.402 0.000 1.062 30 A CA -0.698 51.584 52.037 0.407 0.000 0.686 30 A CB 1.285 20.422 19.000 0.229 0.000 1.282 30 A HN 0.330 nan 8.150 nan 0.000 0.404 31 V N 3.508 123.644 119.914 0.369 0.000 2.488 31 V HA 0.235 4.398 4.120 0.072 0.000 0.277 31 V C 0.645 176.933 176.094 0.324 0.000 1.046 31 V CA -0.430 62.038 62.300 0.279 0.000 0.986 31 V CB 0.758 32.698 31.823 0.195 0.000 0.989 31 V HN 1.047 nan 8.190 nan 0.000 0.475 32 N N 4.455 123.259 118.700 0.174 0.000 2.317 32 N HA 0.085 4.868 4.740 0.072 0.000 0.245 32 N C 0.893 176.378 175.510 -0.042 0.000 1.294 32 N CA -0.332 52.677 53.050 -0.068 0.000 0.924 32 N CB 0.604 38.950 38.487 -0.235 0.000 1.186 32 N HN 0.545 nan 8.380 nan 0.000 0.495 33 I N -0.717 119.775 120.570 -0.130 0.000 2.567 33 I HA -0.108 4.105 4.170 0.072 0.000 0.257 33 I C 1.653 177.762 176.117 -0.013 0.000 1.184 33 I CA 0.933 62.211 61.300 -0.036 0.000 1.451 33 I CB 0.031 38.007 38.000 -0.040 0.000 1.089 33 I HN 0.446 nan 8.210 nan 0.000 0.441 34 R N 0.258 120.740 120.500 -0.030 0.000 2.317 34 R HA 0.206 4.589 4.340 0.072 0.000 0.208 34 R C 1.202 177.506 176.300 0.006 0.000 0.914 34 R CA 0.670 56.763 56.100 -0.012 0.000 1.060 34 R CB 0.337 30.623 30.300 -0.023 0.000 1.015 34 R HN 0.468 nan 8.270 nan 0.000 0.498 35 G N 2.023 110.836 108.800 0.021 0.000 2.141 35 G HA2 -0.303 3.701 3.960 0.072 0.000 0.231 35 G HA3 -0.303 3.701 3.960 0.072 0.000 0.231 35 G C -0.050 174.875 174.900 0.042 0.000 0.984 35 G CA -0.038 45.085 45.100 0.038 0.000 0.660 35 G HN 0.303 nan 8.290 nan 0.000 0.525 36 K N 0.514 120.936 120.400 0.036 0.000 2.211 36 K HA 0.641 5.004 4.320 0.072 0.000 0.275 36 K C 0.394 177.040 176.600 0.076 0.000 1.024 36 K CA -1.034 55.278 56.287 0.042 0.000 0.887 36 K CB 0.733 33.246 32.500 0.021 0.000 1.084 36 K HN 0.153 nan 8.250 nan 0.000 0.463 37 L N 5.820 127.093 121.223 0.083 0.000 2.453 37 L HA 0.219 4.602 4.340 0.072 0.000 0.272 37 L C -0.847 176.092 176.870 0.115 0.000 1.182 37 L CA 0.217 55.126 54.840 0.115 0.000 0.858 37 L CB 1.107 43.222 42.059 0.093 0.000 1.120 37 L HN 0.462 nan 8.230 nan 0.000 0.474 38 V N 1.486 121.502 119.914 0.170 0.000 3.007 38 V HA 0.665 4.828 4.120 0.072 0.000 0.311 38 V C -0.400 175.793 176.094 0.165 0.000 1.120 38 V CA -0.631 61.764 62.300 0.157 0.000 0.980 38 V CB 1.634 33.578 31.823 0.201 0.000 1.033 38 V HN 0.844 nan 8.190 nan 0.000 0.429 39 S N 2.171 117.929 115.700 0.095 0.000 2.499 39 S HA 0.538 5.051 4.470 0.072 0.000 0.279 39 S C 0.763 175.416 174.600 0.088 0.000 1.219 39 S CA -0.716 57.528 58.200 0.074 0.000 1.062 39 S CB 0.689 63.898 63.200 0.016 0.000 0.978 39 S HN 0.774 nan 8.310 nan 0.000 0.489 40 L N 4.113 125.420 121.223 0.140 0.000 2.551 40 L HA 0.036 4.419 4.340 0.072 0.000 0.228 40 L C 2.188 179.153 176.870 0.157 0.000 1.153 40 L CA 0.370 55.367 54.840 0.261 0.000 0.851 40 L CB -0.345 41.842 42.059 0.213 0.000 0.959 40 L HN 0.658 nan 8.230 nan 0.000 0.451 41 E N 1.492 121.712 120.200 0.034 0.000 2.171 41 E HA -0.259 4.134 4.350 0.072 0.000 0.197 41 E C 2.004 178.509 176.600 -0.158 0.000 0.997 41 E CA 1.417 57.791 56.400 -0.043 0.000 0.810 41 E CB -0.149 29.526 29.700 -0.042 0.000 0.738 41 E HN 0.644 nan 8.360 nan 0.000 0.467 42 K N -0.010 120.245 120.400 -0.241 0.000 2.360 42 K HA -0.159 4.204 4.320 0.072 0.000 0.201 42 K C 1.072 177.350 176.600 -0.537 0.000 1.046 42 K CA 1.252 57.300 56.287 -0.399 0.000 0.945 42 K CB -0.254 31.939 32.500 -0.512 0.000 0.750 42 K HN 0.179 nan 8.250 nan 0.000 0.464 43 Y N 1.226 121.390 120.300 -0.226 0.000 2.458 43 Y HA 0.246 4.848 4.550 0.088 0.000 0.256 43 Y C 0.670 176.002 175.900 -0.948 0.000 1.159 43 Y CA -0.846 56.993 58.100 -0.435 0.000 1.261 43 Y CB 0.115 38.428 38.460 -0.246 0.000 1.119 43 Y HN -0.026 nan 8.280 nan 0.000 0.524 44 R N 0.699 120.764 120.500 -0.727 0.000 2.538 44 R HA 0.273 4.656 4.340 0.072 0.000 0.282 44 R C 1.182 177.337 176.300 -0.242 0.000 1.009 44 R CA 1.413 57.179 56.100 -0.556 0.000 1.063 44 R CB -0.127 30.073 30.300 -0.166 0.000 0.945 44 R HN 0.586 nan 8.270 nan 0.000 0.414 45 G N 2.097 110.835 108.800 -0.104 0.000 2.213 45 G HA2 -0.303 3.700 3.960 0.072 0.000 0.236 45 G HA3 -0.303 3.700 3.960 0.072 0.000 0.236 45 G C -0.115 174.663 174.900 -0.204 0.000 0.991 45 G CA 0.233 45.321 45.100 -0.020 0.000 0.629 45 G HN 0.871 nan 8.290 nan 0.000 0.517 46 S N -0.790 114.674 115.700 -0.393 0.000 2.704 46 S HA 0.821 5.334 4.470 0.072 0.000 0.305 46 S C -0.067 174.532 174.600 -0.000 0.000 1.107 46 S CA -0.179 57.711 58.200 -0.516 0.000 0.993 46 S CB 2.676 65.499 63.200 -0.628 0.000 1.110 46 S HN 1.009 nan 8.310 nan 0.000 0.534 47 V N 2.025 122.002 119.914 0.105 0.000 2.481 47 V HA 0.594 4.757 4.120 0.072 0.000 0.286 47 V C -0.111 176.097 176.094 0.189 0.000 1.042 47 V CA -0.429 62.019 62.300 0.248 0.000 0.928 47 V CB 1.316 33.343 31.823 0.339 0.000 0.986 47 V HN 0.972 nan 8.190 nan 0.000 0.462 48 S N 4.430 120.218 115.700 0.146 0.000 2.532 48 S HA 0.595 5.108 4.470 0.072 0.000 0.299 48 S C -0.832 173.762 174.600 -0.010 0.000 1.105 48 S CA -0.453 57.706 58.200 -0.069 0.000 1.018 48 S CB 1.631 64.825 63.200 -0.009 0.000 1.021 48 S HN 0.567 nan 8.310 nan 0.000 0.483 49 L N 4.634 125.819 121.223 -0.063 0.000 2.264 49 L HA 0.509 4.892 4.340 0.072 0.000 0.287 49 L C -0.977 175.881 176.870 -0.020 0.000 1.039 49 L CA -0.280 54.608 54.840 0.080 0.000 0.829 49 L CB 0.617 42.822 42.059 0.244 0.000 1.211 49 L HN 0.464 nan 8.230 nan 0.000 0.427 50 V N 6.085 125.992 119.914 -0.011 0.000 2.406 50 V HA 0.448 4.611 4.120 0.072 0.000 0.272 50 V C -0.137 176.087 176.094 0.217 0.000 1.043 50 V CA -0.478 61.839 62.300 0.028 0.000 0.915 50 V CB 1.340 32.965 31.823 -0.329 0.000 0.988 50 V HN 0.468 nan 8.190 nan 0.000 0.466 51 V N 5.311 125.397 119.914 0.287 0.000 2.577 51 V HA 0.421 4.584 4.120 0.072 0.000 0.303 51 V C -0.197 176.077 176.094 0.300 0.000 1.042 51 V CA -1.063 61.389 62.300 0.252 0.000 0.872 51 V CB 2.221 34.102 31.823 0.096 0.000 0.998 51 V HN 0.979 nan 8.190 nan 0.000 0.423 52 N N 4.640 123.469 118.700 0.215 0.000 2.430 52 N HA 0.357 5.140 4.740 0.072 0.000 0.265 52 N C -0.420 174.890 175.510 -0.333 0.000 1.100 52 N CA -0.237 52.820 53.050 0.012 0.000 0.961 52 N CB 1.977 40.436 38.487 -0.046 0.000 1.075 52 N HN 0.589 nan 8.380 nan 0.000 0.478 53 V N -1.037 118.660 119.914 -0.361 0.000 2.994 53 V HA 1.035 5.198 4.120 0.072 0.000 0.318 53 V C -0.104 175.702 176.094 -0.480 0.000 1.085 53 V CA -1.042 60.799 62.300 -0.765 0.000 0.998 53 V CB 1.044 32.681 31.823 -0.310 0.000 1.063 53 V HN 1.046 nan 8.190 nan 0.000 0.447 54 A N 1.277 123.848 122.820 -0.416 0.000 2.604 54 A HA 0.742 5.105 4.320 0.072 0.000 0.295 54 A C 0.145 177.943 177.584 0.356 0.000 1.067 54 A CA 0.125 52.152 52.037 -0.017 0.000 0.683 54 A CB 1.420 20.365 19.000 -0.091 0.000 1.281 54 A HN 0.978 nan 8.150 nan 0.000 0.407 55 S N -0.309 115.539 115.700 0.246 0.000 2.497 55 S HA 0.073 4.586 4.470 0.072 0.000 0.218 55 S C 0.839 175.500 174.600 0.102 0.000 1.023 55 S CA 0.722 59.024 58.200 0.171 0.000 0.913 55 S CB 0.116 63.167 63.200 -0.247 0.000 0.800 55 S HN 0.740 nan 8.310 nan 0.000 0.505 56 E N 0.107 120.377 120.200 0.117 0.000 2.501 56 E HA 0.172 4.565 4.350 0.072 0.000 0.201 56 E C -0.026 176.688 176.600 0.189 0.000 1.016 56 E CA -0.248 56.215 56.400 0.105 0.000 0.920 56 E CB 0.505 30.234 29.700 0.048 0.000 1.023 56 E HN 0.273 nan 8.360 nan 0.000 0.474 57 C N 0.199 119.674 119.300 0.291 0.000 2.656 57 C HA 0.304 4.807 4.460 0.072 0.000 0.391 57 C C 2.243 177.407 174.990 0.290 0.000 1.300 57 C CA 0.123 59.360 59.018 0.366 0.000 2.302 57 C CB 0.417 28.497 27.740 0.567 0.000 2.655 57 C HN 0.597 nan 8.230 nan 0.000 0.656 58 G N 1.579 110.501 108.800 0.203 0.000 2.443 58 G HA2 -0.112 3.891 3.960 0.072 0.000 0.219 58 G HA3 -0.112 3.891 3.960 0.072 0.000 0.219 58 G C 0.978 175.854 174.900 -0.041 0.000 1.131 58 G CA 0.640 45.753 45.100 0.022 0.000 0.775 58 G HN 0.758 nan 8.290 nan 0.000 0.547 59 F N 1.283 121.365 119.950 0.220 0.000 2.502 59 F HA 0.070 4.646 4.527 0.081 0.000 0.298 59 F C 2.819 178.594 175.800 -0.041 0.000 1.111 59 F CA 1.071 59.153 58.000 0.135 0.000 1.445 59 F CB -0.503 38.575 39.000 0.129 0.000 1.081 59 F HN -0.002 nan 8.300 nan 0.000 0.558 60 T N -0.473 114.228 114.554 0.245 0.000 2.684 60 T HA -0.260 4.133 4.350 0.072 0.000 0.267 60 T C 1.589 176.429 174.700 0.233 0.000 1.036 60 T CA 2.016 64.306 62.100 0.317 0.000 1.148 60 T CB -0.392 68.825 68.868 0.581 0.000 0.863 60 T HN 0.272 nan 8.240 nan 0.000 0.436 61 D N 0.631 121.174 120.400 0.237 0.000 2.084 61 D HA -0.082 4.601 4.640 0.072 0.000 0.196 61 D C 2.701 179.023 176.300 0.037 0.000 0.985 61 D CA 1.861 55.987 54.000 0.210 0.000 0.826 61 D CB -0.318 40.643 40.800 0.269 0.000 0.978 61 D HN 0.423 nan 8.370 nan 0.000 0.456 62 Q N -0.527 119.281 119.800 0.013 0.000 2.124 62 Q HA -0.194 4.189 4.340 0.072 0.000 0.202 62 Q C 2.122 178.008 176.000 -0.189 0.000 0.977 62 Q CA 2.232 57.990 55.803 -0.075 0.000 0.850 62 Q CB -1.273 27.409 28.738 -0.093 0.000 0.901 62 Q HN 0.641 nan 8.270 nan 0.000 0.429 63 H N -1.927 116.994 119.070 -0.247 0.000 2.333 63 H HA 0.059 4.651 4.556 0.060 0.000 0.302 63 H C 1.858 177.018 175.328 -0.281 0.000 1.075 63 H CA 1.773 57.576 56.048 -0.408 0.000 1.348 63 H CB 0.008 29.143 29.762 -1.045 0.000 1.393 63 H HN 0.659 nan 8.280 nan 0.000 0.509 64 Y N 0.493 120.660 120.300 -0.223 0.000 2.224 64 Y HA -0.190 4.410 4.550 0.083 0.000 0.289 64 Y C 2.483 178.253 175.900 -0.216 0.000 1.146 64 Y CA 1.086 59.031 58.100 -0.258 0.000 1.182 64 Y CB 0.105 38.041 38.460 -0.873 0.000 0.983 64 Y HN 0.054 nan 8.280 nan 0.000 0.524 65 R N -0.442 120.004 120.500 -0.090 0.000 2.073 65 R HA -0.162 4.221 4.340 0.072 0.000 0.234 65 R C 2.538 178.868 176.300 0.050 0.000 1.134 65 R CA 1.267 57.391 56.100 0.041 0.000 0.952 65 R CB -0.638 29.697 30.300 0.059 0.000 0.850 65 R HN 0.286 nan 8.270 nan 0.000 0.433 66 A N 0.986 123.794 122.820 -0.020 0.000 1.933 66 A HA -0.114 4.249 4.320 0.072 0.000 0.218 66 A C 2.148 179.741 177.584 0.015 0.000 1.175 66 A CA 1.174 53.188 52.037 -0.040 0.000 0.628 66 A CB -0.498 18.417 19.000 -0.143 0.000 0.814 66 A HN 0.187 nan 8.150 nan 0.000 0.444 67 L N -1.194 120.060 121.223 0.051 0.000 2.141 67 L HA -0.179 4.204 4.340 0.072 0.000 0.209 67 L C 2.796 179.821 176.870 0.258 0.000 1.094 67 L CA 1.495 56.374 54.840 0.064 0.000 0.763 67 L CB -0.339 41.672 42.059 -0.081 0.000 0.908 67 L HN 0.456 nan 8.230 nan 0.000 0.437 68 Q N 0.100 120.134 119.800 0.390 0.000 2.123 68 Q HA -0.232 4.151 4.340 0.072 0.000 0.199 68 Q C 2.109 178.252 176.000 0.238 0.000 0.966 68 Q CA 1.499 57.543 55.803 0.401 0.000 0.845 68 Q CB -0.075 28.842 28.738 0.298 0.000 0.907 68 Q HN 0.247 nan 8.270 nan 0.000 0.439 69 Q N -0.565 119.328 119.800 0.153 0.000 2.167 69 Q HA -0.056 4.328 4.340 0.072 0.000 0.202 69 Q C 1.734 177.786 176.000 0.088 0.000 0.970 69 Q CA 1.001 56.862 55.803 0.097 0.000 0.855 69 Q CB -0.392 28.375 28.738 0.048 0.000 0.911 69 Q HN 0.447 nan 8.270 nan 0.000 0.438 70 L N 0.158 121.436 121.223 0.091 0.000 2.017 70 L HA -0.191 4.192 4.340 0.072 0.000 0.208 70 L C 2.282 179.274 176.870 0.203 0.000 1.073 70 L CA 2.068 56.950 54.840 0.070 0.000 0.745 70 L CB -0.759 41.337 42.059 0.062 0.000 0.894 70 L HN 0.286 nan 8.230 nan 0.000 0.432 71 Q N -0.320 119.676 119.800 0.328 0.000 2.061 71 Q HA -0.255 4.128 4.340 0.072 0.000 0.204 71 Q C 2.471 178.637 176.000 0.278 0.000 0.984 71 Q CA 2.056 58.093 55.803 0.389 0.000 0.846 71 Q CB -0.335 28.667 28.738 0.441 0.000 0.902 71 Q HN 0.445 nan 8.270 nan 0.000 0.421 72 R N -0.346 120.276 120.500 0.204 0.000 2.081 72 R HA -0.155 4.229 4.340 0.072 0.000 0.235 72 R C 1.058 177.436 176.300 0.129 0.000 1.131 72 R CA 1.871 58.059 56.100 0.147 0.000 0.960 72 R CB -0.166 30.202 30.300 0.112 0.000 0.856 72 R HN 0.326 nan 8.270 nan 0.000 0.436 73 D N 0.236 120.696 120.400 0.100 0.000 2.120 73 D HA -0.068 4.615 4.640 0.072 0.000 0.202 73 D C 1.874 178.218 176.300 0.073 0.000 0.972 73 D CA 1.095 55.130 54.000 0.058 0.000 0.837 73 D CB 0.015 40.809 40.800 -0.010 0.000 0.989 73 D HN 0.276 nan 8.370 nan 0.000 0.469 74 L N 0.152 121.405 121.223 0.050 0.000 2.513 74 L HA 0.240 4.623 4.340 0.072 0.000 0.222 74 L C 2.337 179.401 176.870 0.322 0.000 1.096 74 L CA 0.246 55.105 54.840 0.031 0.000 0.857 74 L CB -0.141 41.663 42.059 -0.426 0.000 1.026 74 L HN 0.017 nan 8.230 nan 0.000 0.469 75 G N 1.976 111.011 108.800 0.393 0.000 2.469 75 G HA2 -0.217 3.786 3.960 0.072 0.000 0.219 75 G HA3 -0.217 3.786 3.960 0.072 0.000 0.219 75 G C -0.793 174.284 174.900 0.296 0.000 1.150 75 G CA 0.746 46.081 45.100 0.392 0.000 0.763 75 G HN 0.319 nan 8.290 nan 0.000 0.561 76 P HA 0.003 nan 4.420 nan 0.000 0.234 76 P C 0.541 177.801 177.300 -0.066 0.000 1.167 76 P CA 0.734 63.883 63.100 0.082 0.000 0.763 76 P CB 0.061 31.784 31.700 0.038 0.000 0.835 77 H N -1.824 117.341 119.070 0.158 0.000 2.524 77 H HA 0.159 4.760 4.556 0.074 0.000 0.297 77 H C -0.324 175.177 175.328 0.287 0.000 1.115 77 H CA -0.320 55.829 56.048 0.168 0.000 1.027 77 H CB -0.862 28.967 29.762 0.111 0.000 1.591 77 H HN 0.345 nan 8.280 nan 0.000 0.543 78 H N -0.225 118.975 119.070 0.216 0.000 2.827 78 H HA -0.217 4.386 4.556 0.077 0.000 0.330 78 H C -1.333 174.168 175.328 0.287 0.000 1.236 78 H CA 0.113 56.282 56.048 0.201 0.000 1.165 78 H CB -1.183 28.668 29.762 0.148 0.000 1.532 78 H HN 0.377 nan 8.280 nan 0.000 0.434 79 F N 1.808 121.887 119.950 0.213 0.000 2.601 79 F HA 0.592 5.097 4.527 -0.036 0.000 0.309 79 F C -1.599 174.282 175.800 0.134 0.000 1.089 79 F CA -0.730 57.352 58.000 0.138 0.000 0.940 79 F CB 1.566 40.642 39.000 0.126 0.000 1.273 79 F HN 0.127 nan 8.300 nan 0.000 0.450 80 N N 3.172 121.255 118.700 -1.028 0.000 2.308 80 N HA 0.363 5.146 4.740 0.072 0.000 0.283 80 N C -1.772 173.023 175.510 -1.192 0.000 1.105 80 N CA -0.513 52.018 53.050 -0.864 0.000 0.840 80 N CB 2.802 41.078 38.487 -0.352 0.000 1.633 80 N HN 0.366 nan 8.380 nan 0.000 0.476 81 V N 2.108 121.603 119.914 -0.698 0.000 2.555 81 V HA 0.267 4.430 4.120 0.072 0.000 0.286 81 V C 0.261 176.197 176.094 -0.264 0.000 1.044 81 V CA -0.143 61.870 62.300 -0.478 0.000 1.026 81 V CB 0.439 31.831 31.823 -0.718 0.000 0.981 81 V HN 0.379 nan 8.190 nan 0.000 0.480 82 L N 5.174 126.326 121.223 -0.118 0.000 2.316 82 L HA 0.696 5.079 4.340 0.072 0.000 0.280 82 L C 0.181 177.193 176.870 0.237 0.000 1.006 82 L CA -0.394 54.527 54.840 0.135 0.000 0.836 82 L CB 1.426 43.602 42.059 0.196 0.000 1.221 82 L HN 0.704 nan 8.230 nan 0.000 0.418 83 A N 4.014 126.972 122.820 0.229 0.000 2.271 83 A HA 0.768 5.132 4.320 0.072 0.000 0.317 83 A C -1.009 176.698 177.584 0.204 0.000 1.245 83 A CA -0.228 51.957 52.037 0.246 0.000 0.857 83 A CB 0.226 19.431 19.000 0.341 0.000 1.175 83 A HN 0.557 nan 8.150 nan 0.000 0.512 84 F N 3.882 123.984 119.950 0.253 0.000 2.382 84 F HA 0.381 4.944 4.527 0.059 0.000 0.361 84 F C -2.243 173.592 175.800 0.058 0.000 1.109 84 F CA -2.113 56.007 58.000 0.201 0.000 1.031 84 F CB 2.016 41.097 39.000 0.137 0.000 1.234 84 F HN 0.361 nan 8.300 nan 0.000 0.445 85 P HA 0.054 nan 4.420 nan 0.000 0.269 85 P C -0.828 176.494 177.300 0.038 0.000 1.209 85 P CA -0.187 62.976 63.100 0.105 0.000 0.776 85 P CB 0.828 32.604 31.700 0.127 0.000 0.876 86 C N 3.422 122.701 119.300 -0.035 0.000 2.716 86 C HA 0.351 4.855 4.460 0.072 0.000 0.366 86 C C 0.860 175.783 174.990 -0.111 0.000 1.073 86 C CA -0.415 58.551 59.018 -0.088 0.000 1.260 86 C CB 0.154 27.820 27.740 -0.122 0.000 1.755 86 C HN 0.551 nan 8.230 nan 0.000 0.475 87 N N 2.036 120.659 118.700 -0.128 0.000 2.314 87 N HA 0.094 4.877 4.740 0.072 0.000 0.200 87 N C 1.457 176.831 175.510 -0.226 0.000 1.135 87 N CA 0.489 53.457 53.050 -0.138 0.000 0.835 87 N CB 0.162 38.594 38.487 -0.092 0.000 0.989 87 N HN 0.847 nan 8.380 nan 0.000 0.478 88 Q N -1.083 118.485 119.800 -0.386 0.000 2.245 88 Q HA 0.039 4.422 4.340 0.072 0.000 0.201 88 Q C -0.470 175.109 176.000 -0.701 0.000 0.955 88 Q CA 0.740 56.169 55.803 -0.624 0.000 0.870 88 Q CB 0.202 28.357 28.738 -0.971 0.000 0.945 88 Q HN 0.304 nan 8.270 nan 0.000 0.461 89 F N 0.017 119.786 119.950 -0.300 0.000 2.293 89 F HA 0.386 4.958 4.527 0.076 0.000 0.370 89 F C 0.959 176.390 175.800 -0.615 0.000 1.090 89 F CA -0.269 57.430 58.000 -0.503 0.000 1.133 89 F CB 1.156 39.634 39.000 -0.870 0.000 1.360 89 F HN 0.073 nan 8.300 nan 0.000 0.489 90 G N 1.718 110.491 108.800 -0.044 0.000 2.159 90 G HA2 -0.355 3.648 3.960 0.072 0.000 0.256 90 G HA3 -0.355 3.648 3.960 0.072 0.000 0.256 90 G C 0.405 175.325 174.900 0.033 0.000 0.977 90 G CA 0.003 45.174 45.100 0.118 0.000 0.652 90 G HN 0.558 nan 8.290 nan 0.000 0.531 91 Q N -1.533 118.237 119.800 -0.049 0.000 2.439 91 Q HA -0.221 4.162 4.340 0.072 0.000 0.325 91 Q C 1.093 177.079 176.000 -0.024 0.000 1.372 91 Q CA 1.688 57.462 55.803 -0.048 0.000 0.909 91 Q CB -1.647 27.076 28.738 -0.024 0.000 1.167 91 Q HN 0.865 nan 8.270 nan 0.000 0.418 92 Q N -0.353 119.422 119.800 -0.042 0.000 2.246 92 Q HA 0.100 4.483 4.340 0.072 0.000 0.202 92 Q C -0.034 175.963 176.000 -0.005 0.000 0.883 92 Q CA 0.142 55.944 55.803 -0.002 0.000 0.952 92 Q CB 0.596 29.343 28.738 0.016 0.000 1.078 92 Q HN 0.268 nan 8.270 nan 0.000 0.493 93 E N 0.948 121.131 120.200 -0.030 0.000 3.898 93 E HA 0.118 4.511 4.350 0.072 0.000 0.219 93 E C -2.118 174.469 176.600 -0.022 0.000 1.207 93 E CA -1.737 54.653 56.400 -0.017 0.000 1.240 93 E CB 0.717 30.408 29.700 -0.014 0.000 1.239 93 E HN -0.036 nan 8.360 nan 0.000 0.422 94 P HA 0.074 nan 4.420 nan 0.000 0.245 94 P C -0.267 177.024 177.300 -0.015 0.000 1.206 94 P CA 0.193 63.281 63.100 -0.021 0.000 0.781 94 P CB 0.565 32.254 31.700 -0.019 0.000 0.994 95 D N 0.375 120.766 120.400 -0.016 0.000 2.411 95 D HA 0.136 4.819 4.640 0.072 0.000 0.251 95 D C 0.752 177.057 176.300 0.008 0.000 1.201 95 D CA 0.008 54.002 54.000 -0.010 0.000 0.996 95 D CB 0.674 41.459 40.800 -0.024 0.000 1.101 95 D HN 0.044 nan 8.370 nan 0.000 0.504 96 S N 0.201 115.908 115.700 0.013 0.000 2.603 96 S HA 0.118 4.631 4.470 0.072 0.000 0.268 96 S C 1.114 175.736 174.600 0.036 0.000 1.317 96 S CA -0.639 57.574 58.200 0.022 0.000 1.012 96 S CB 0.836 64.047 63.200 0.018 0.000 0.926 96 S HN 0.282 nan 8.310 nan 0.000 0.539 97 N N 1.488 120.213 118.700 0.042 0.000 2.094 97 N HA -0.157 4.626 4.740 0.072 0.000 0.191 97 N C 1.847 177.386 175.510 0.048 0.000 1.023 97 N CA 1.443 54.524 53.050 0.052 0.000 0.857 97 N CB -0.668 37.849 38.487 0.050 0.000 1.013 97 N HN 0.648 nan 8.380 nan 0.000 0.426 98 K N 1.426 121.847 120.400 0.036 0.000 2.026 98 K HA -0.106 4.257 4.320 0.072 0.000 0.208 98 K C 1.957 178.581 176.600 0.040 0.000 1.048 98 K CA 1.349 57.654 56.287 0.030 0.000 0.929 98 K CB -0.337 32.176 32.500 0.021 0.000 0.713 98 K HN 0.423 nan 8.250 nan 0.000 0.439 99 E N -0.243 119.982 120.200 0.041 0.000 2.058 99 E HA -0.137 4.256 4.350 0.072 0.000 0.194 99 E C 2.133 178.788 176.600 0.091 0.000 0.997 99 E CA 1.859 58.289 56.400 0.049 0.000 0.801 99 E CB -0.284 29.431 29.700 0.024 0.000 0.746 99 E HN 0.466 nan 8.360 nan 0.000 0.450 100 I N 0.957 121.587 120.570 0.100 0.000 2.202 100 I HA -0.254 3.959 4.170 0.072 0.000 0.242 100 I C 2.663 178.900 176.117 0.201 0.000 1.091 100 I CA 1.105 62.510 61.300 0.175 0.000 1.368 100 I CB -0.223 37.875 38.000 0.163 0.000 1.058 100 I HN 0.140 nan 8.210 nan 0.000 0.410 101 E N 0.535 120.805 120.200 0.117 0.000 2.051 101 E HA -0.264 4.129 4.350 0.072 0.000 0.192 101 E C 2.315 178.942 176.600 0.045 0.000 0.991 101 E CA 1.641 58.081 56.400 0.067 0.000 0.799 101 E CB -0.020 29.696 29.700 0.027 0.000 0.748 101 E HN 0.308 nan 8.360 nan 0.000 0.449 102 S N -0.356 115.377 115.700 0.055 0.000 2.374 102 S HA -0.216 4.297 4.470 0.072 0.000 0.227 102 S C 1.727 176.358 174.600 0.051 0.000 1.037 102 S CA 1.514 59.737 58.200 0.038 0.000 1.024 102 S CB -0.545 62.681 63.200 0.044 0.000 0.861 102 S HN 0.465 nan 8.310 nan 0.000 0.456 103 F N 2.247 122.165 119.950 -0.053 0.000 2.075 103 F HA 0.055 4.624 4.527 0.071 0.000 0.297 103 F C 2.304 178.024 175.800 -0.133 0.000 1.113 103 F CA 1.416 59.365 58.000 -0.085 0.000 1.218 103 F CB -1.141 37.833 39.000 -0.044 0.000 0.984 103 F HN 0.240 nan 8.300 nan 0.000 0.472 104 A N 1.239 123.886 122.820 -0.289 0.000 1.883 104 A HA -0.180 4.184 4.320 0.072 0.000 0.217 104 A C 2.325 179.741 177.584 -0.280 0.000 1.186 104 A CA 1.752 53.537 52.037 -0.420 0.000 0.624 104 A CB -0.649 18.273 19.000 -0.130 0.000 0.822 104 A HN 0.405 nan 8.150 nan 0.000 0.444 105 R N -0.583 119.807 120.500 -0.183 0.000 2.066 105 R HA -0.050 4.333 4.340 0.072 0.000 0.232 105 R C 2.407 178.608 176.300 -0.165 0.000 1.131 105 R CA 1.408 57.416 56.100 -0.152 0.000 0.955 105 R CB -0.828 29.411 30.300 -0.103 0.000 0.851 105 R HN 0.483 nan 8.270 nan 0.000 0.432 106 R N -0.174 120.219 120.500 -0.178 0.000 2.093 106 R HA 0.046 4.430 4.340 0.072 0.000 0.224 106 R C 2.451 178.589 176.300 -0.269 0.000 1.101 106 R CA 1.487 57.485 56.100 -0.171 0.000 0.979 106 R CB -1.109 29.124 30.300 -0.112 0.000 0.877 106 R HN 0.446 nan 8.270 nan 0.000 0.441 107 T N -0.257 114.013 114.554 -0.474 0.000 2.894 107 T HA 0.018 4.411 4.350 0.072 0.000 0.258 107 T C 0.967 175.154 174.700 -0.856 0.000 1.043 107 T CA 1.244 62.886 62.100 -0.763 0.000 1.141 107 T CB -0.179 67.956 68.868 -1.222 0.000 0.873 107 T HN 0.412 nan 8.240 nan 0.000 0.449 108 Y N 0.684 120.785 120.300 -0.331 0.000 2.481 108 Y HA 0.398 4.996 4.550 0.080 0.000 0.247 108 Y C 1.153 176.969 175.900 -0.139 0.000 1.151 108 Y CA -0.919 57.056 58.100 -0.209 0.000 1.238 108 Y CB -0.022 38.305 38.460 -0.221 0.000 1.179 108 Y HN -0.019 nan 8.280 nan 0.000 0.524 109 S N 0.080 115.736 115.700 -0.072 0.000 3.614 109 S HA -0.145 4.368 4.470 0.072 0.000 0.360 109 S C 0.135 174.693 174.600 -0.071 0.000 1.023 109 S CA 0.243 58.406 58.200 -0.061 0.000 1.114 109 S CB -1.996 61.188 63.200 -0.027 0.000 0.907 109 S HN 0.146 nan 8.310 nan 0.000 0.470 110 V N 2.263 122.089 119.914 -0.146 0.000 2.599 110 V HA 0.180 4.343 4.120 0.072 0.000 0.300 110 V C 1.338 177.233 176.094 -0.331 0.000 1.034 110 V CA 1.099 63.178 62.300 -0.368 0.000 1.115 110 V CB 1.409 32.866 31.823 -0.609 0.000 0.934 110 V HN 0.799 nan 8.190 nan 0.000 0.485 111 S N 3.680 119.211 115.700 -0.282 0.000 2.603 111 S HA 0.241 4.754 4.470 0.072 0.000 0.232 111 S C 0.092 174.671 174.600 -0.036 0.000 1.016 111 S CA -0.502 57.631 58.200 -0.111 0.000 0.976 111 S CB -0.032 63.168 63.200 0.001 0.000 0.921 111 S HN 0.541 nan 8.310 nan 0.000 0.516 112 F N 1.456 121.445 119.950 0.065 0.000 2.380 112 F HA 0.815 5.406 4.527 0.106 0.000 0.325 112 F C -2.977 172.824 175.800 0.002 0.000 1.136 112 F CA -3.608 54.416 58.000 0.039 0.000 1.171 112 F CB -1.184 37.844 39.000 0.047 0.000 1.230 112 F HN -0.219 nan 8.300 nan 0.000 0.554 113 P HA 0.176 nan 4.420 nan 0.000 0.265 113 P C -0.728 176.581 177.300 0.014 0.000 1.193 113 P CA 0.292 63.413 63.100 0.035 0.000 0.765 113 P CB 0.509 32.232 31.700 0.038 0.000 0.823 114 M N 2.577 122.002 119.600 -0.292 0.000 2.457 114 M HA 0.460 4.983 4.480 0.072 0.000 0.300 114 M C -0.846 175.083 176.300 -0.618 0.000 1.141 114 M CA -0.467 54.702 55.300 -0.217 0.000 0.901 114 M CB 1.847 34.436 32.600 -0.019 0.000 1.687 114 M HN 0.158 nan 8.290 nan 0.000 0.449 115 F N -0.372 119.451 119.950 -0.212 0.000 2.575 115 F HA 0.489 5.056 4.527 0.066 0.000 0.330 115 F C 0.766 176.535 175.800 -0.051 0.000 1.056 115 F CA -0.636 57.228 58.000 -0.227 0.000 0.964 115 F CB 1.794 40.395 39.000 -0.664 0.000 1.258 115 F HN 0.402 nan 8.300 nan 0.000 0.484 116 S N 0.900 116.724 115.700 0.207 0.000 2.568 116 S HA 0.032 4.545 4.470 0.072 0.000 0.282 116 S C -0.004 174.714 174.600 0.198 0.000 1.338 116 S CA -0.523 57.778 58.200 0.169 0.000 1.045 116 S CB 0.313 63.606 63.200 0.156 0.000 0.873 116 S HN 0.442 nan 8.310 nan 0.000 0.516 117 K N 2.601 123.083 120.400 0.137 0.000 2.511 117 K HA 0.081 4.444 4.320 0.072 0.000 0.280 117 K C -0.010 176.655 176.600 0.110 0.000 1.008 117 K CA 0.363 56.715 56.287 0.110 0.000 1.050 117 K CB -0.135 32.402 32.500 0.061 0.000 0.889 117 K HN 0.584 nan 8.250 nan 0.000 0.484 118 I N -0.372 120.249 120.570 0.084 0.000 3.239 118 I HA 0.626 4.839 4.170 0.072 0.000 0.314 118 I C -0.916 175.154 176.117 -0.078 0.000 1.126 118 I CA -1.382 59.944 61.300 0.043 0.000 0.973 118 I CB 2.047 40.106 38.000 0.098 0.000 1.252 118 I HN 0.502 nan 8.210 nan 0.000 0.463 119 A N 1.500 124.258 122.820 -0.103 0.000 2.309 119 A HA 0.596 4.959 4.320 0.072 0.000 0.298 119 A C 0.506 177.934 177.584 -0.260 0.000 1.165 119 A CA -0.071 51.858 52.037 -0.180 0.000 0.821 119 A CB 1.122 20.038 19.000 -0.139 0.000 1.102 119 A HN 1.178 nan 8.150 nan 0.000 0.500 120 V N -0.334 119.378 119.914 -0.337 0.000 3.643 120 V HA 0.342 4.505 4.120 0.072 0.000 0.280 120 V C 0.573 176.576 176.094 -0.152 0.000 1.351 120 V CA 1.105 63.133 62.300 -0.454 0.000 1.073 120 V CB -0.385 31.012 31.823 -0.710 0.000 0.863 120 V HN 0.837 nan 8.190 nan 0.000 0.436 121 T N -0.372 114.107 114.554 -0.125 0.000 2.883 121 T HA 0.686 5.079 4.350 0.072 0.000 0.301 121 T C -0.045 174.600 174.700 -0.093 0.000 1.158 121 T CA 0.815 62.872 62.100 -0.070 0.000 1.007 121 T CB 1.193 70.058 68.868 -0.005 0.000 1.186 121 T HN 1.849 nan 8.240 nan 0.000 0.499 122 G N 1.474 110.235 108.800 -0.065 0.000 2.627 122 G HA2 -0.186 3.817 3.960 0.072 0.000 0.214 122 G HA3 -0.186 3.817 3.960 0.072 0.000 0.214 122 G C 0.823 175.690 174.900 -0.055 0.000 1.331 122 G CA 0.548 45.611 45.100 -0.062 0.000 0.891 122 G HN 1.058 nan 8.290 nan 0.000 0.539 123 T N -0.316 114.208 114.554 -0.051 0.000 2.867 123 T HA 0.129 4.522 4.350 0.072 0.000 0.268 123 T C 2.283 176.954 174.700 -0.048 0.000 1.057 123 T CA 2.448 64.522 62.100 -0.043 0.000 1.136 123 T CB -0.709 68.137 68.868 -0.037 0.000 0.874 123 T HN 1.726 nan 8.240 nan 0.000 0.466 124 G N 0.406 109.173 108.800 -0.056 0.000 3.141 124 G HA2 0.497 4.500 3.960 0.072 0.000 0.218 124 G HA3 0.497 4.500 3.960 0.072 0.000 0.218 124 G C 0.464 175.327 174.900 -0.063 0.000 1.170 124 G CA 0.264 45.330 45.100 -0.057 0.000 0.769 124 G HN 0.702 nan 8.290 nan 0.000 0.546 125 A N 0.731 123.513 122.820 -0.064 0.000 2.565 125 A HA 0.175 4.538 4.320 0.072 0.000 0.237 125 A C 0.594 178.164 177.584 -0.022 0.000 1.053 125 A CA -0.318 51.685 52.037 -0.057 0.000 0.755 125 A CB -0.130 18.841 19.000 -0.047 0.000 0.980 125 A HN 0.461 nan 8.150 nan 0.000 0.506 126 H N 3.812 122.828 119.070 -0.089 0.000 3.140 126 H HA -0.019 4.583 4.556 0.076 0.000 0.316 126 H C -1.537 173.712 175.328 -0.131 0.000 0.986 126 H CA -0.699 55.308 56.048 -0.068 0.000 1.397 126 H CB 0.676 30.422 29.762 -0.027 0.000 1.377 126 H HN 0.334 nan 8.280 nan 0.000 0.585 127 P HA -0.195 nan 4.420 nan 0.000 0.217 127 P C 1.092 177.977 177.300 -0.691 0.000 1.148 127 P CA 2.289 65.207 63.100 -0.303 0.000 0.834 127 P CB 0.021 31.597 31.700 -0.207 0.000 0.783 128 A N -2.086 120.350 122.820 -0.641 0.000 1.969 128 A HA -0.148 4.216 4.320 0.072 0.000 0.218 128 A C 1.943 179.211 177.584 -0.526 0.000 1.169 128 A CA 1.299 52.703 52.037 -1.055 0.000 0.635 128 A CB -1.605 16.872 19.000 -0.871 0.000 0.810 128 A HN 0.116 nan 8.150 nan 0.000 0.445 129 F N 0.038 119.780 119.950 -0.348 0.000 2.234 129 F HA -0.000 4.571 4.527 0.074 0.000 0.296 129 F C 2.232 177.869 175.800 -0.273 0.000 1.089 129 F CA 1.416 59.220 58.000 -0.327 0.000 1.343 129 F CB -0.060 38.761 39.000 -0.298 0.000 1.040 129 F HN 0.082 nan 8.300 nan 0.000 0.498 130 K N -0.547 119.818 120.400 -0.058 0.000 2.074 130 K HA -0.287 4.076 4.320 0.072 0.000 0.209 130 K C 1.930 178.458 176.600 -0.121 0.000 1.048 130 K CA 2.071 58.306 56.287 -0.087 0.000 0.926 130 K CB -0.644 31.815 32.500 -0.067 0.000 0.713 130 K HN 0.294 nan 8.250 nan 0.000 0.444 131 Y N 1.653 121.803 120.300 -0.250 0.000 2.128 131 Y HA -0.216 4.372 4.550 0.064 0.000 0.284 131 Y C 1.818 177.607 175.900 -0.184 0.000 1.154 131 Y CA 1.472 59.479 58.100 -0.156 0.000 1.149 131 Y CB -0.226 38.169 38.460 -0.109 0.000 0.976 131 Y HN -0.067 nan 8.280 nan 0.000 0.505 132 L N -0.425 120.595 121.223 -0.338 0.000 2.093 132 L HA -0.188 4.196 4.340 0.072 0.000 0.208 132 L C 2.757 179.358 176.870 -0.448 0.000 1.085 132 L CA 1.095 55.602 54.840 -0.555 0.000 0.755 132 L CB -0.913 40.474 42.059 -1.121 0.000 0.904 132 L HN 0.351 nan 8.230 nan 0.000 0.435 133 A N -0.494 122.126 122.820 -0.334 0.000 1.872 133 A HA -0.209 4.155 4.320 0.072 0.000 0.214 133 A C 2.226 179.715 177.584 -0.160 0.000 1.187 133 A CA 1.263 53.203 52.037 -0.162 0.000 0.614 133 A CB -0.432 18.501 19.000 -0.112 0.000 0.826 133 A HN 0.415 nan 8.150 nan 0.000 0.442 134 Q N -0.592 119.088 119.800 -0.200 0.000 2.084 134 Q HA -0.156 4.227 4.340 0.072 0.000 0.202 134 Q C 2.349 178.217 176.000 -0.219 0.000 0.978 134 Q CA 2.249 57.943 55.803 -0.182 0.000 0.844 134 Q CB -0.410 28.228 28.738 -0.166 0.000 0.898 134 Q HN 0.884 nan 8.270 nan 0.000 0.426 135 T N -2.205 112.134 114.554 -0.359 0.000 2.978 135 T HA -0.048 4.345 4.350 0.072 0.000 0.262 135 T C 2.049 176.631 174.700 -0.197 0.000 1.063 135 T CA 1.071 62.970 62.100 -0.335 0.000 1.140 135 T CB -0.168 68.354 68.868 -0.577 0.000 0.886 135 T HN 0.277 nan 8.240 nan 0.000 0.470 136 S N 0.715 116.320 115.700 -0.158 0.000 2.446 136 S HA 0.386 4.899 4.470 0.072 0.000 0.225 136 S C 2.137 176.704 174.600 -0.054 0.000 1.016 136 S CA 0.698 58.859 58.200 -0.065 0.000 0.943 136 S CB -0.776 62.457 63.200 0.055 0.000 0.786 136 S HN 1.326 nan 8.310 nan 0.000 0.508 137 G N 0.276 109.038 108.800 -0.064 0.000 2.176 137 G HA2 -0.216 3.788 3.960 0.072 0.000 0.253 137 G HA3 -0.216 3.788 3.960 0.072 0.000 0.253 137 G C -0.189 174.684 174.900 -0.044 0.000 0.979 137 G CA 0.315 45.382 45.100 -0.055 0.000 0.641 137 G HN 0.621 nan 8.290 nan 0.000 0.530 138 K N 0.968 121.352 120.400 -0.026 0.000 2.345 138 K HA 0.603 4.966 4.320 0.072 0.000 0.255 138 K C -0.013 176.509 176.600 -0.130 0.000 0.934 138 K CA -0.506 55.733 56.287 -0.080 0.000 0.801 138 K CB 1.778 34.272 32.500 -0.012 0.000 1.137 138 K HN 0.598 nan 8.250 nan 0.000 0.424 139 E N 2.229 122.263 120.200 -0.276 0.000 2.222 139 E HA 0.550 4.943 4.350 0.072 0.000 0.267 139 E C -2.460 173.724 176.600 -0.693 0.000 0.963 139 E CA -2.496 53.744 56.400 -0.267 0.000 0.837 139 E CB 1.142 30.756 29.700 -0.143 0.000 1.183 139 E HN 0.118 nan 8.360 nan 0.000 0.403 140 P HA 0.036 nan 4.420 nan 0.000 0.268 140 P C -0.043 176.863 177.300 -0.657 0.000 1.204 140 P CA -0.091 62.389 63.100 -1.033 0.000 0.768 140 P CB 0.788 32.297 31.700 -0.319 0.000 0.842 141 T N -1.335 112.753 114.554 -0.777 0.000 3.084 141 T HA 0.237 4.630 4.350 0.072 0.000 0.270 141 T C -0.103 174.474 174.700 -0.205 0.000 1.008 141 T CA -0.421 61.554 62.100 -0.209 0.000 0.900 141 T CB -0.167 68.701 68.868 -0.000 0.000 1.084 141 T HN 0.476 nan 8.240 nan 0.000 0.538 142 W N 0.761 121.422 121.300 -1.065 0.000 2.881 142 W HA 0.316 5.016 4.660 0.066 0.000 0.380 142 W C -1.705 174.285 176.519 -0.883 0.000 1.170 142 W CA -0.903 55.878 57.345 -0.939 0.000 1.171 142 W CB 0.887 30.251 29.460 -0.161 0.000 1.464 142 W HN -0.202 nan 8.180 nan 0.000 0.574 143 N N 1.452 119.597 118.700 -0.925 0.000 2.479 143 N HA 0.159 4.943 4.740 0.072 0.000 0.257 143 N C -0.373 175.033 175.510 -0.173 0.000 1.232 143 N CA 0.894 53.644 53.050 -0.500 0.000 0.920 143 N CB 0.040 38.253 38.487 -0.458 0.000 1.105 143 N HN 0.413 nan 8.380 nan 0.000 0.444 144 F N -2.521 117.300 119.950 -0.215 0.000 3.043 144 F HA -0.201 4.362 4.527 0.059 0.000 0.290 144 F C -0.024 175.608 175.800 -0.281 0.000 0.844 144 F CA -0.025 57.765 58.000 -0.350 0.000 1.184 144 F CB -2.063 36.434 39.000 -0.839 0.000 1.246 144 F HN 0.495 nan 8.300 nan 0.000 0.536 145 W N 1.945 123.165 121.300 -0.132 0.000 2.158 145 W HA 0.448 5.152 4.660 0.075 0.000 0.339 145 W C 0.527 177.034 176.519 -0.019 0.000 1.294 145 W CA 0.162 57.447 57.345 -0.099 0.000 1.231 145 W CB 0.504 29.900 29.460 -0.106 0.000 1.143 145 W HN -0.119 nan 8.180 nan 0.000 0.571 146 K N 3.490 123.920 120.400 0.049 0.000 2.507 146 K HA 0.316 4.679 4.320 0.072 0.000 0.252 146 K C -1.724 174.900 176.600 0.040 0.000 0.943 146 K CA -0.918 55.448 56.287 0.132 0.000 0.808 146 K CB 1.735 34.326 32.500 0.152 0.000 1.142 146 K HN 0.269 nan 8.250 nan 0.000 0.426 147 Y N 1.982 122.376 120.300 0.157 0.000 2.335 147 Y HA 0.321 4.908 4.550 0.062 0.000 0.338 147 Y C -0.296 175.626 175.900 0.036 0.000 0.977 147 Y CA -1.150 56.966 58.100 0.027 0.000 1.114 147 Y CB 1.280 39.644 38.460 -0.161 0.000 1.182 147 Y HN 0.374 nan 8.280 nan 0.000 0.463 148 L N 5.099 126.468 121.223 0.243 0.000 2.260 148 L HA 0.550 4.933 4.340 0.072 0.000 0.289 148 L C -0.974 175.933 176.870 0.063 0.000 1.057 148 L CA -0.388 54.586 54.840 0.223 0.000 0.811 148 L CB 0.457 42.748 42.059 0.387 0.000 1.184 148 L HN 0.423 nan 8.230 nan 0.000 0.429 149 V N 5.761 125.669 119.914 -0.011 0.000 2.417 149 V HA 0.741 4.904 4.120 0.072 0.000 0.291 149 V C 0.618 176.734 176.094 0.036 0.000 1.024 149 V CA -0.529 61.713 62.300 -0.096 0.000 0.861 149 V CB 1.076 32.669 31.823 -0.384 0.000 0.985 149 V HN 0.988 nan 8.190 nan 0.000 0.436 150 A N 6.484 129.335 122.820 0.052 0.000 2.296 150 A HA 0.577 4.941 4.320 0.072 0.000 0.264 150 A C -1.383 176.324 177.584 0.205 0.000 1.097 150 A CA -1.182 50.927 52.037 0.120 0.000 0.811 150 A CB -0.071 18.984 19.000 0.093 0.000 1.072 150 A HN 0.680 nan 8.150 nan 0.000 0.495 151 P HA -0.170 nan 4.420 nan 0.000 0.217 151 P C 0.436 177.926 177.300 0.318 0.000 1.148 151 P CA 1.755 65.006 63.100 0.251 0.000 0.828 151 P CB -0.031 31.756 31.700 0.146 0.000 0.783 152 D N -1.999 118.532 120.400 0.219 0.000 2.340 152 D HA 0.085 4.769 4.640 0.072 0.000 0.220 152 D C 1.322 177.720 176.300 0.163 0.000 1.039 152 D CA 0.513 54.624 54.000 0.185 0.000 0.866 152 D CB -1.024 39.844 40.800 0.114 0.000 0.913 152 D HN 0.218 nan 8.370 nan 0.000 0.523 153 G N 0.099 108.953 108.800 0.091 0.000 2.143 153 G HA2 -0.247 3.756 3.960 0.072 0.000 0.249 153 G HA3 -0.247 3.756 3.960 0.072 0.000 0.249 153 G C -0.001 174.835 174.900 -0.106 0.000 0.981 153 G CA -0.038 44.880 45.100 -0.303 0.000 0.665 153 G HN 0.333 nan 8.290 nan 0.000 0.528 154 K N 0.294 120.700 120.400 0.011 0.000 2.130 154 K HA 0.588 4.951 4.320 0.072 0.000 0.268 154 K C 0.264 176.887 176.600 0.039 0.000 0.983 154 K CA -0.876 55.466 56.287 0.091 0.000 0.893 154 K CB 2.341 34.891 32.500 0.084 0.000 1.066 154 K HN 0.212 nan 8.250 nan 0.000 0.450 155 V N 3.854 123.796 119.914 0.047 0.000 2.479 155 V HA -0.021 4.142 4.120 0.072 0.000 0.281 155 V C 1.022 177.107 176.094 -0.014 0.000 1.031 155 V CA 0.181 62.475 62.300 -0.010 0.000 1.038 155 V CB 0.571 32.375 31.823 -0.033 0.000 0.981 155 V HN 0.600 nan 8.190 nan 0.000 0.478 156 V N 3.979 123.886 119.914 -0.012 0.000 3.605 156 V HA 0.733 4.896 4.120 0.072 0.000 0.284 156 V C 0.597 176.636 176.094 -0.092 0.000 1.386 156 V CA 0.732 63.021 62.300 -0.019 0.000 1.053 156 V CB -0.022 31.819 31.823 0.029 0.000 0.857 156 V HN 0.999 nan 8.190 nan 0.000 0.436 157 G N -0.710 107.977 108.800 -0.188 0.000 2.667 157 G HA2 0.779 4.782 3.960 0.072 0.000 0.294 157 G HA3 0.779 4.782 3.960 0.072 0.000 0.294 157 G C -1.444 172.968 174.900 -0.813 0.000 1.467 157 G CA -0.084 44.645 45.100 -0.618 0.000 0.852 157 G HN 1.080 nan 8.290 nan 0.000 0.521 158 A N 0.890 122.986 122.820 -1.207 0.000 2.459 158 A HA 0.847 5.210 4.320 0.072 0.000 0.296 158 A C -1.570 175.375 177.584 -1.064 0.000 1.039 158 A CA -0.637 50.866 52.037 -0.891 0.000 0.698 158 A CB 1.322 20.035 19.000 -0.478 0.000 1.261 158 A HN 0.732 nan 8.150 nan 0.000 0.405 159 W N 2.385 123.368 121.300 -0.530 0.000 3.022 159 W HA 0.331 5.024 4.660 0.054 0.000 0.335 159 W C -0.609 175.038 176.519 -1.455 0.000 1.133 159 W CA -0.591 56.300 57.345 -0.758 0.000 1.219 159 W CB 1.691 30.882 29.460 -0.447 0.000 1.409 159 W HN 0.969 nan 8.180 nan 0.000 0.507 160 D N 1.997 121.510 120.400 -1.477 0.000 2.377 160 D HA 0.096 4.779 4.640 0.072 0.000 0.245 160 D C -1.452 174.379 176.300 -0.782 0.000 1.196 160 D CA -1.062 51.905 54.000 -1.722 0.000 0.962 160 D CB 2.236 42.492 40.800 -0.907 0.000 1.127 160 D HN -0.007 nan 8.370 nan 0.000 0.471 161 P HA -0.147 nan 4.420 nan 0.000 0.225 161 P C 1.357 178.428 177.300 -0.382 0.000 1.148 161 P CA 1.339 64.092 63.100 -0.577 0.000 0.779 161 P CB -0.255 30.838 31.700 -1.011 0.000 0.780 162 T N -3.241 111.159 114.554 -0.257 0.000 3.118 162 T HA 0.050 4.443 4.350 0.072 0.000 0.260 162 T C 0.828 175.502 174.700 -0.044 0.000 1.139 162 T CA 0.030 62.119 62.100 -0.018 0.000 1.085 162 T CB -0.879 68.007 68.868 0.031 0.000 0.934 162 T HN -0.168 nan 8.240 nan 0.000 0.518 163 V N 3.772 123.618 119.914 -0.113 0.000 2.461 163 V HA 0.374 4.538 4.120 0.072 0.000 0.275 163 V C 0.833 176.830 176.094 -0.162 0.000 1.047 163 V CA -0.879 61.344 62.300 -0.128 0.000 0.955 163 V CB 0.723 32.466 31.823 -0.133 0.000 0.988 163 V HN 0.681 nan 8.190 nan 0.000 0.471 164 S N 4.140 119.739 115.700 -0.168 0.000 2.584 164 S HA 0.202 4.715 4.470 0.072 0.000 0.270 164 S C 1.089 175.533 174.600 -0.260 0.000 1.346 164 S CA -0.669 57.410 58.200 -0.202 0.000 1.018 164 S CB 1.374 64.477 63.200 -0.162 0.000 0.899 164 S HN 0.372 nan 8.310 nan 0.000 0.542 165 V N 1.686 121.447 119.914 -0.256 0.000 2.626 165 V HA -0.115 4.048 4.120 0.072 0.000 0.252 165 V C 2.464 178.414 176.094 -0.240 0.000 1.067 165 V CA 1.973 64.121 62.300 -0.253 0.000 1.081 165 V CB -1.355 30.347 31.823 -0.202 0.000 0.686 165 V HN 0.868 nan 8.190 nan 0.000 0.468 166 E N 0.303 120.384 120.200 -0.197 0.000 2.171 166 E HA -0.232 4.161 4.350 0.072 0.000 0.197 166 E C 2.202 178.686 176.600 -0.193 0.000 0.997 166 E CA 1.578 57.876 56.400 -0.170 0.000 0.810 166 E CB -0.130 29.491 29.700 -0.131 0.000 0.738 166 E HN 0.698 nan 8.360 nan 0.000 0.467 167 E N -0.621 119.438 120.200 -0.235 0.000 2.140 167 E HA -0.036 4.357 4.350 0.072 0.000 0.191 167 E C 1.970 178.330 176.600 -0.400 0.000 0.973 167 E CA 0.603 56.850 56.400 -0.256 0.000 0.829 167 E CB 0.291 29.855 29.700 -0.228 0.000 0.781 167 E HN 0.075 nan 8.360 nan 0.000 0.466 168 V N 1.506 121.080 119.914 -0.567 0.000 2.453 168 V HA -0.183 3.980 4.120 0.072 0.000 0.247 168 V C 2.411 178.183 176.094 -0.537 0.000 1.048 168 V CA 1.499 63.280 62.300 -0.865 0.000 1.049 168 V CB -0.422 30.832 31.823 -0.947 0.000 0.672 168 V HN 0.183 nan 8.190 nan 0.000 0.457 169 R N 0.788 121.066 120.500 -0.370 0.000 2.083 169 R HA -0.158 4.225 4.340 0.072 0.000 0.237 169 R C -0.267 175.888 176.300 -0.241 0.000 1.137 169 R CA 2.037 57.961 56.100 -0.293 0.000 0.951 169 R CB -1.315 28.841 30.300 -0.241 0.000 0.851 169 R HN 0.414 nan 8.270 nan 0.000 0.434 170 P HA -0.113 nan 4.420 nan 0.000 0.222 170 P C 0.721 177.958 177.300 -0.105 0.000 1.147 170 P CA 1.025 64.042 63.100 -0.139 0.000 0.790 170 P CB -0.011 31.623 31.700 -0.110 0.000 0.780 171 Q N -0.849 118.884 119.800 -0.112 0.000 2.172 171 Q HA -0.020 4.364 4.340 0.072 0.000 0.200 171 Q C 2.170 178.164 176.000 -0.009 0.000 0.964 171 Q CA 1.085 56.880 55.803 -0.014 0.000 0.855 171 Q CB -0.660 28.132 28.738 0.089 0.000 0.918 171 Q HN 0.388 nan 8.270 nan 0.000 0.444 172 I N 0.256 120.768 120.570 -0.097 0.000 2.233 172 I HA -0.192 4.021 4.170 0.072 0.000 0.243 172 I C 2.117 178.160 176.117 -0.123 0.000 1.093 172 I CA 1.133 62.367 61.300 -0.111 0.000 1.380 172 I CB -0.586 37.227 38.000 -0.312 0.000 1.067 172 I HN 0.073 nan 8.210 nan 0.000 0.413 173 T N 1.142 115.594 114.554 -0.170 0.000 2.721 173 T HA -0.267 4.126 4.350 0.072 0.000 0.268 173 T C 2.024 176.679 174.700 -0.075 0.000 1.038 173 T CA 1.669 63.679 62.100 -0.149 0.000 1.145 173 T CB -0.382 68.394 68.868 -0.154 0.000 0.858 173 T HN 0.509 nan 8.240 nan 0.000 0.459 174 A N 0.804 123.597 122.820 -0.045 0.000 1.972 174 A HA 0.022 4.385 4.320 0.072 0.000 0.219 174 A C 2.235 179.829 177.584 0.018 0.000 1.169 174 A CA 1.163 53.195 52.037 -0.008 0.000 0.635 174 A CB -0.590 18.415 19.000 0.008 0.000 0.810 174 A HN 0.520 nan 8.150 nan 0.000 0.446 175 L N -0.236 121.006 121.223 0.032 0.000 2.307 175 L HA 0.064 4.448 4.340 0.072 0.000 0.211 175 L C 1.079 177.999 176.870 0.084 0.000 1.099 175 L CA 0.180 55.059 54.840 0.066 0.000 0.816 175 L CB -0.397 41.718 42.059 0.093 0.000 0.952 175 L HN 0.384 nan 8.230 nan 0.000 0.455 176 V N -1.965 117.991 119.914 0.071 0.000 3.036 176 V HA 0.412 4.576 4.120 0.072 0.000 0.308 176 V C 0.389 176.553 176.094 0.117 0.000 1.070 176 V CA -0.924 61.449 62.300 0.120 0.000 1.056 176 V CB 1.190 33.085 31.823 0.121 0.000 1.084 176 V HN 0.105 nan 8.190 nan 0.000 0.471 177 R N 0.000 120.605 120.500 0.175 0.000 2.786 177 R HA 0.000 4.383 4.340 0.072 0.000 0.208 177 R CA 0.000 56.200 56.100 0.167 0.000 0.921 177 R CB 0.000 30.380 30.300 0.133 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535