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 2z0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE PGIDKLPIEE TLEDSPQTRS LLGVFEEDAT AISNYXNQLY QAXHRIYDAQ DATA SEQUENCE NELSAATHLT SKLLKEYEKQ RFPLXXXDEV XSSTLQQFSK VIDELSSCHA DATA SEQUENCE VLSTQLADAX XFPITQFKER DLKEILTLKE VFQIASNDHD AAINRYSRLS DATA SEQUENCE KKRENDKVKY EVTEDVYTSR KKQHQTXXHY FCALNTLQYK KKIALLEPLL DATA SEQUENCE GYXQAQISFF KXGSENLNEQ LEEFLANIGT SVQNVRREXD SDIETXQQTI DATA SEQUENCE EDLEVASDPL YVPDPDPTKF PVNRNLTRKA GYLNARXXXX XXXXXXDRQF DATA SEQUENCE YFTQGGNLXS QARGDVAGGL AXDIDNCSVX AVDCEDRRYC FQITSXXXXX DATA SEQUENCE SSILQAESKK DHEEWICTIN N 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.111 63.100 0.019 0.000 0.800 2 P CB 0.000 31.709 31.700 0.016 0.000 0.726 3 G N -0.052 108.744 108.800 -0.006 0.000 3.228 3 G HA2 0.310 4.270 3.960 0.001 0.000 0.245 3 G HA3 0.310 4.270 3.960 0.001 0.000 0.245 3 G C 0.312 175.191 174.900 -0.035 0.000 1.051 3 G CA -0.112 44.978 45.100 -0.017 0.000 0.809 3 G HN 0.321 nan 8.290 nan 0.000 0.531 4 I N 1.328 121.869 120.570 -0.048 0.000 2.813 4 I HA 0.091 4.261 4.170 0.001 0.000 0.287 4 I C -0.517 175.570 176.117 -0.050 0.000 1.196 4 I CA -0.464 60.780 61.300 -0.094 0.000 1.421 4 I CB 0.762 38.660 38.000 -0.171 0.000 1.365 4 I HN -0.060 nan 8.210 nan 0.000 0.591 5 D N 7.204 127.565 120.400 -0.064 0.000 2.382 5 D HA 0.276 4.917 4.640 0.001 0.000 0.245 5 D C -0.382 176.016 176.300 0.164 0.000 1.120 5 D CA 0.361 54.383 54.000 0.036 0.000 0.890 5 D CB 0.848 41.585 40.800 -0.106 0.000 1.201 5 D HN 0.281 nan 8.370 nan 0.000 0.433 6 K N 1.754 122.295 120.400 0.235 0.000 2.525 6 K HA 0.374 4.695 4.320 0.001 0.000 0.254 6 K C -0.844 175.665 176.600 -0.152 0.000 0.934 6 K CA -0.670 55.670 56.287 0.089 0.000 0.802 6 K CB 2.166 34.690 32.500 0.041 0.000 1.295 6 K HN 0.334 nan 8.250 nan 0.000 0.433 7 L N 4.717 125.667 121.223 -0.455 0.000 2.326 7 L HA 0.310 4.651 4.340 0.001 0.000 0.278 7 L C -1.807 174.964 176.870 -0.166 0.000 1.092 7 L CA -1.794 52.606 54.840 -0.733 0.000 0.810 7 L CB 1.393 42.565 42.059 -1.477 0.000 1.153 7 L HN 0.273 nan 8.230 nan 0.000 0.439 8 P HA 0.081 nan 4.420 nan 0.000 0.268 8 P C 0.827 178.236 177.300 0.181 0.000 1.485 8 P CA 0.024 63.185 63.100 0.103 0.000 1.102 8 P CB 0.300 32.038 31.700 0.063 0.000 1.501 9 I N 2.039 122.684 120.570 0.125 0.000 2.454 9 I HA -0.241 3.930 4.170 0.001 0.000 0.254 9 I C 1.373 177.431 176.117 -0.099 0.000 1.156 9 I CA 1.413 62.697 61.300 -0.027 0.000 1.433 9 I CB -0.485 37.495 38.000 -0.032 0.000 1.082 9 I HN 0.215 nan 8.210 nan 0.000 0.432 10 E N 0.787 120.968 120.200 -0.031 0.000 2.482 10 E HA -0.095 4.255 4.350 0.001 0.000 0.196 10 E C 1.115 177.703 176.600 -0.020 0.000 1.047 10 E CA 0.481 56.868 56.400 -0.021 0.000 0.869 10 E CB -0.160 29.537 29.700 -0.005 0.000 0.836 10 E HN 0.476 nan 8.360 nan 0.000 0.520 11 E N -0.339 119.841 120.200 -0.034 0.000 2.501 11 E HA 0.105 4.455 4.350 0.001 0.000 0.200 11 E C 0.764 177.316 176.600 -0.080 0.000 1.016 11 E CA 0.002 56.385 56.400 -0.029 0.000 0.921 11 E CB 0.443 30.148 29.700 0.007 0.000 1.034 11 E HN 0.102 nan 8.360 nan 0.000 0.468 12 T N 1.574 116.034 114.554 -0.156 0.000 2.674 12 T HA -0.159 4.192 4.350 0.001 0.000 0.265 12 T C 1.719 176.422 174.700 0.005 0.000 1.039 12 T CA 0.831 62.784 62.100 -0.245 0.000 1.150 12 T CB -0.097 68.517 68.868 -0.423 0.000 0.864 12 T HN 0.114 nan 8.240 nan 0.000 0.427 13 L N 1.473 122.766 121.223 0.117 0.000 2.042 13 L HA -0.058 4.283 4.340 0.001 0.000 0.210 13 L C 2.383 179.210 176.870 -0.073 0.000 1.076 13 L CA 1.918 56.713 54.840 -0.075 0.000 0.749 13 L CB -0.783 41.097 42.059 -0.299 0.000 0.893 13 L HN 0.329 nan 8.230 nan 0.000 0.432 14 E N -0.574 119.598 120.200 -0.046 0.000 2.077 14 E HA -0.283 4.068 4.350 0.001 0.000 0.193 14 E C 0.533 177.125 176.600 -0.014 0.000 0.989 14 E CA 1.007 57.390 56.400 -0.029 0.000 0.800 14 E CB 0.014 29.705 29.700 -0.016 0.000 0.746 14 E HN 0.553 nan 8.360 nan 0.000 0.452 15 D N 0.683 121.076 120.400 -0.012 0.000 2.708 15 D HA -0.167 4.474 4.640 0.001 0.000 0.236 15 D C -0.940 175.383 176.300 0.040 0.000 1.146 15 D CA 0.852 54.862 54.000 0.016 0.000 0.662 15 D CB -1.232 39.576 40.800 0.012 0.000 1.059 15 D HN 0.239 nan 8.370 nan 0.000 0.428 16 S N -1.077 114.645 115.700 0.036 0.000 2.576 16 S HA 0.488 4.958 4.470 0.001 0.000 0.276 16 S C -1.156 173.477 174.600 0.056 0.000 1.339 16 S CA -0.703 57.521 58.200 0.041 0.000 1.039 16 S CB 1.903 65.122 63.200 0.031 0.000 0.902 16 S HN -0.078 nan 8.310 nan 0.000 0.516 17 P HA -0.193 nan 4.420 nan 0.000 0.218 17 P C 1.354 178.688 177.300 0.058 0.000 1.154 17 P CA 1.560 64.694 63.100 0.057 0.000 0.872 17 P CB -0.006 31.721 31.700 0.045 0.000 0.790 18 Q N -1.284 118.545 119.800 0.048 0.000 2.002 18 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 18 Q C 2.258 178.289 176.000 0.052 0.000 0.988 18 Q CA 2.270 58.099 55.803 0.043 0.000 0.843 18 Q CB -1.920 26.839 28.738 0.034 0.000 0.908 18 Q HN 0.188 nan 8.270 nan 0.000 0.420 19 T N 0.840 115.431 114.554 0.062 0.000 2.699 19 T HA -0.169 4.181 4.350 0.001 0.000 0.268 19 T C 1.692 176.465 174.700 0.122 0.000 1.036 19 T CA 1.295 63.450 62.100 0.092 0.000 1.147 19 T CB -0.109 68.818 68.868 0.099 0.000 0.862 19 T HN 0.171 nan 8.240 nan 0.000 0.446 20 R N 0.902 121.474 120.500 0.121 0.000 2.115 20 R HA 0.051 4.392 4.340 0.001 0.000 0.230 20 R C 2.820 179.183 176.300 0.105 0.000 1.111 20 R CA 0.867 57.055 56.100 0.147 0.000 0.976 20 R CB -0.721 29.663 30.300 0.141 0.000 0.870 20 R HN 0.345 nan 8.270 nan 0.000 0.445 21 S N 1.762 117.507 115.700 0.075 0.000 2.344 21 S HA -0.116 4.354 4.470 0.001 0.000 0.217 21 S C 2.022 176.651 174.600 0.049 0.000 1.033 21 S CA 0.885 59.121 58.200 0.060 0.000 1.017 21 S CB -0.466 62.763 63.200 0.048 0.000 0.941 21 S HN 0.254 nan 8.310 nan 0.000 0.430 22 L N 1.151 122.389 121.223 0.026 0.000 2.034 22 L HA -0.217 4.124 4.340 0.001 0.000 0.217 22 L C 2.419 179.243 176.870 -0.076 0.000 1.077 22 L CA 1.598 56.432 54.840 -0.011 0.000 0.769 22 L CB -0.407 41.608 42.059 -0.073 0.000 0.890 22 L HN 0.326 nan 8.230 nan 0.000 0.435 23 L N 0.063 121.208 121.223 -0.129 0.000 2.042 23 L HA -0.128 4.212 4.340 0.001 0.000 0.210 23 L C 2.291 179.159 176.870 -0.003 0.000 1.076 23 L CA 2.259 56.977 54.840 -0.205 0.000 0.749 23 L CB -1.235 40.812 42.059 -0.020 0.000 0.893 23 L HN 0.218 nan 8.230 nan 0.000 0.432 24 G N -1.024 107.817 108.800 0.067 0.000 2.440 24 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 24 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 24 G C 1.516 176.475 174.900 0.100 0.000 1.154 24 G CA 1.066 46.223 45.100 0.095 0.000 0.767 24 G HN 0.359 nan 8.290 nan 0.000 0.552 25 V N 0.142 120.126 119.914 0.118 0.000 2.490 25 V HA -0.078 4.042 4.120 0.001 0.000 0.250 25 V C 2.421 178.588 176.094 0.121 0.000 1.061 25 V CA 1.218 63.585 62.300 0.111 0.000 1.064 25 V CB -0.544 31.352 31.823 0.122 0.000 0.670 25 V HN 0.280 nan 8.190 nan 0.000 0.461 26 F N 0.592 120.478 119.950 -0.107 0.000 2.259 26 F HA -0.019 4.508 4.527 0.001 0.000 0.298 26 F C 2.369 178.115 175.800 -0.090 0.000 1.088 26 F CA 1.028 58.947 58.000 -0.135 0.000 1.358 26 F CB -0.395 38.460 39.000 -0.241 0.000 1.040 26 F HN 0.234 nan 8.300 nan 0.000 0.505 27 E N -0.049 120.228 120.200 0.128 0.000 2.072 27 E HA -0.172 4.178 4.350 0.001 0.000 0.190 27 E C 1.997 178.635 176.600 0.063 0.000 0.982 27 E CA 1.158 57.620 56.400 0.102 0.000 0.803 27 E CB -0.229 29.556 29.700 0.142 0.000 0.755 27 E HN 0.462 nan 8.360 nan 0.000 0.453 28 E N 1.089 121.320 120.200 0.050 0.000 2.070 28 E HA -0.235 4.115 4.350 0.001 0.000 0.197 28 E C 2.010 178.610 176.600 -0.001 0.000 1.004 28 E CA 1.373 57.789 56.400 0.025 0.000 0.805 28 E CB -0.067 29.643 29.700 0.018 0.000 0.744 28 E HN 0.237 nan 8.360 nan 0.000 0.451 29 D N 0.423 120.801 120.400 -0.035 0.000 2.097 29 D HA -0.153 4.488 4.640 0.001 0.000 0.195 29 D C 1.899 178.175 176.300 -0.042 0.000 0.989 29 D CA 1.403 55.355 54.000 -0.080 0.000 0.827 29 D CB 0.022 40.706 40.800 -0.194 0.000 0.966 29 D HN 0.136 nan 8.370 nan 0.000 0.456 30 A N -0.206 122.604 122.820 -0.017 0.000 2.121 30 A HA -0.082 4.239 4.320 0.001 0.000 0.218 30 A C 2.297 179.904 177.584 0.040 0.000 1.154 30 A CA 1.709 53.758 52.037 0.019 0.000 0.679 30 A CB -0.488 18.533 19.000 0.035 0.000 0.795 30 A HN 0.318 nan 8.150 nan 0.000 0.458 31 T N -0.432 114.144 114.554 0.036 0.000 2.937 31 T HA 0.185 4.536 4.350 0.001 0.000 0.260 31 T C 2.282 177.010 174.700 0.047 0.000 1.051 31 T CA 1.003 63.129 62.100 0.042 0.000 1.141 31 T CB -0.235 68.656 68.868 0.039 0.000 0.879 31 T HN 0.548 nan 8.240 nan 0.000 0.459 32 A N 1.660 124.500 122.820 0.033 0.000 1.845 32 A HA -0.022 4.299 4.320 0.001 0.000 0.215 32 A C 2.224 179.854 177.584 0.078 0.000 1.195 32 A CA 1.273 53.332 52.037 0.036 0.000 0.616 32 A CB -0.940 18.056 19.000 -0.006 0.000 0.832 32 A HN 0.473 nan 8.150 nan 0.000 0.443 33 I N -0.418 120.195 120.570 0.072 0.000 2.185 33 I HA -0.295 3.875 4.170 0.001 0.000 0.246 33 I C 2.839 179.075 176.117 0.198 0.000 1.088 33 I CA 1.734 63.117 61.300 0.138 0.000 1.347 33 I CB -0.268 37.811 38.000 0.131 0.000 1.041 33 I HN 0.409 nan 8.210 nan 0.000 0.415 34 S N 0.589 116.377 115.700 0.146 0.000 2.382 34 S HA -0.175 4.295 4.470 0.001 0.000 0.228 34 S C 1.867 176.535 174.600 0.113 0.000 1.027 34 S CA 1.539 59.815 58.200 0.127 0.000 0.991 34 S CB -0.279 62.957 63.200 0.061 0.000 0.823 34 S HN 0.407 nan 8.310 nan 0.000 0.469 35 N N 0.070 118.837 118.700 0.111 0.000 2.039 35 N HA -0.055 4.686 4.740 0.001 0.000 0.193 35 N C 0.851 176.442 175.510 0.136 0.000 1.044 35 N CA 0.884 53.996 53.050 0.104 0.000 0.847 35 N CB -0.812 37.733 38.487 0.098 0.000 1.030 35 N HN 0.516 nan 8.380 nan 0.000 0.422 39 Q N 0.855 120.647 119.800 -0.014 0.000 2.119 39 Q HA 0.032 4.373 4.340 0.001 0.000 0.201 39 Q C 1.842 177.783 176.000 -0.097 0.000 0.972 39 Q CA 1.167 56.943 55.803 -0.046 0.000 0.847 39 Q CB 0.164 28.854 28.738 -0.080 0.000 0.903 39 Q HN 0.150 nan 8.270 nan 0.000 0.433 40 L N -0.374 120.729 121.223 -0.200 0.000 2.109 40 L HA -0.154 4.187 4.340 0.001 0.000 0.207 40 L C 2.128 178.959 176.870 -0.065 0.000 1.086 40 L CA 1.482 56.200 54.840 -0.204 0.000 0.760 40 L CB -0.464 41.398 42.059 -0.328 0.000 0.910 40 L HN 0.220 nan 8.230 nan 0.000 0.437 41 Y N -0.334 119.905 120.300 -0.103 0.000 2.242 41 Y HA -0.264 4.286 4.550 0.000 0.000 0.291 41 Y C 2.467 178.370 175.900 0.005 0.000 1.137 41 Y CA 1.824 59.895 58.100 -0.048 0.000 1.181 41 Y CB -0.081 38.362 38.460 -0.029 0.000 0.989 41 Y HN 0.298 nan 8.280 nan 0.000 0.527 42 Q N 0.794 120.643 119.800 0.083 0.000 2.079 42 Q HA -0.026 4.315 4.340 0.001 0.000 0.200 42 Q C 1.400 177.372 176.000 -0.047 0.000 0.974 42 Q CA 0.627 56.452 55.803 0.038 0.000 0.840 42 Q CB -0.300 28.498 28.738 0.099 0.000 0.898 42 Q HN 0.528 nan 8.270 nan 0.000 0.430 46 R N 1.083 121.538 120.500 -0.075 0.000 2.081 46 R HA -0.011 4.329 4.340 0.001 0.000 0.235 46 R C 2.138 178.399 176.300 -0.064 0.000 1.131 46 R CA 1.840 57.866 56.100 -0.122 0.000 0.960 46 R CB -0.025 30.219 30.300 -0.093 0.000 0.856 46 R HN 0.325 nan 8.270 nan 0.000 0.436 47 I N -0.160 120.396 120.570 -0.023 0.000 2.264 47 I HA -0.311 3.860 4.170 0.001 0.000 0.248 47 I C 2.243 178.400 176.117 0.065 0.000 1.111 47 I CA 1.249 62.556 61.300 0.010 0.000 1.382 47 I CB -0.256 37.746 38.000 0.004 0.000 1.060 47 I HN 0.209 nan 8.210 nan 0.000 0.418 48 Y N 1.648 121.936 120.300 -0.020 0.000 2.314 48 Y HA -0.195 4.355 4.550 0.001 0.000 0.293 48 Y C 2.053 177.945 175.900 -0.013 0.000 1.129 48 Y CA 1.330 59.437 58.100 0.011 0.000 1.201 48 Y CB -0.265 38.231 38.460 0.060 0.000 0.999 48 Y HN 0.153 nan 8.280 nan 0.000 0.541 49 D N 0.058 120.342 120.400 -0.194 0.000 2.137 49 D HA -0.063 4.578 4.640 0.001 0.000 0.202 49 D C 2.272 178.432 176.300 -0.233 0.000 0.970 49 D CA 1.331 55.149 54.000 -0.304 0.000 0.837 49 D CB -0.366 40.276 40.800 -0.263 0.000 0.981 49 D HN 0.442 nan 8.370 nan 0.000 0.475 50 A N 0.690 123.416 122.820 -0.156 0.000 1.933 50 A HA -0.206 4.114 4.320 0.001 0.000 0.218 50 A C 2.142 179.646 177.584 -0.133 0.000 1.175 50 A CA 1.510 53.475 52.037 -0.121 0.000 0.628 50 A CB -0.450 18.503 19.000 -0.078 0.000 0.814 50 A HN 0.091 nan 8.150 nan 0.000 0.444 51 Q N 0.060 119.779 119.800 -0.134 0.000 2.172 51 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 51 Q C 1.808 177.709 176.000 -0.164 0.000 0.964 51 Q CA 1.920 57.646 55.803 -0.128 0.000 0.855 51 Q CB -0.439 28.254 28.738 -0.075 0.000 0.918 51 Q HN 0.713 nan 8.270 nan 0.000 0.444 52 N N -0.442 118.108 118.700 -0.250 0.000 2.171 52 N HA -0.157 4.583 4.740 0.001 0.000 0.184 52 N C 1.415 176.825 175.510 -0.167 0.000 1.021 52 N CA 1.263 54.164 53.050 -0.249 0.000 0.854 52 N CB -0.063 38.170 38.487 -0.423 0.000 0.994 52 N HN 0.187 nan 8.380 nan 0.000 0.426 53 E N 0.269 120.370 120.200 -0.165 0.000 2.072 53 E HA -0.109 4.242 4.350 0.001 0.000 0.191 53 E C 1.823 178.352 176.600 -0.119 0.000 0.985 53 E CA 0.686 57.014 56.400 -0.120 0.000 0.801 53 E CB -0.620 29.013 29.700 -0.112 0.000 0.750 53 E HN 0.360 nan 8.360 nan 0.000 0.452 54 L N 0.339 121.468 121.223 -0.157 0.000 2.042 54 L HA -0.151 4.190 4.340 0.001 0.000 0.210 54 L C 2.435 179.156 176.870 -0.248 0.000 1.076 54 L CA 2.339 57.043 54.840 -0.226 0.000 0.749 54 L CB -1.190 40.685 42.059 -0.306 0.000 0.893 54 L HN 0.227 nan 8.230 nan 0.000 0.432 55 S N -0.989 114.608 115.700 -0.171 0.000 2.355 55 S HA -0.158 4.313 4.470 0.001 0.000 0.222 55 S C 2.169 176.769 174.600 -0.000 0.000 1.031 55 S CA 1.249 59.415 58.200 -0.057 0.000 0.993 55 S CB -0.512 62.693 63.200 0.007 0.000 0.859 55 S HN 0.652 nan 8.310 nan 0.000 0.453 56 A N 1.623 124.434 122.820 -0.015 0.000 1.883 56 A HA 0.104 4.425 4.320 0.001 0.000 0.217 56 A C 2.511 180.123 177.584 0.046 0.000 1.186 56 A CA 2.140 54.195 52.037 0.031 0.000 0.624 56 A CB -1.545 17.453 19.000 -0.004 0.000 0.822 56 A HN 0.821 nan 8.150 nan 0.000 0.444 57 A N -1.166 121.647 122.820 -0.012 0.000 1.902 57 A HA -0.095 4.225 4.320 0.001 0.000 0.217 57 A C 2.277 179.855 177.584 -0.011 0.000 1.181 57 A CA 2.312 54.337 52.037 -0.020 0.000 0.623 57 A CB -1.287 17.685 19.000 -0.048 0.000 0.818 57 A HN 0.450 nan 8.150 nan 0.000 0.443 58 T N -1.481 113.065 114.554 -0.014 0.000 2.915 58 T HA -0.110 4.240 4.350 0.001 0.000 0.269 58 T C 1.813 176.551 174.700 0.065 0.000 1.071 58 T CA 1.727 63.837 62.100 0.017 0.000 1.132 58 T CB -0.334 68.543 68.868 0.015 0.000 0.878 58 T HN 0.794 nan 8.240 nan 0.000 0.479 59 H N 0.757 119.834 119.070 0.011 0.000 2.403 59 H HA 0.137 4.694 4.556 0.001 0.000 0.298 59 H C 1.995 177.334 175.328 0.019 0.000 1.059 59 H CA 0.854 56.917 56.048 0.024 0.000 1.363 59 H CB -0.458 29.315 29.762 0.020 0.000 1.410 59 H HN 0.185 nan 8.280 nan 0.000 0.528 60 L N 0.145 121.298 121.223 -0.115 0.000 2.017 60 L HA -0.116 4.224 4.340 0.001 0.000 0.208 60 L C 2.164 178.962 176.870 -0.120 0.000 1.073 60 L CA 2.280 57.038 54.840 -0.137 0.000 0.745 60 L CB -1.199 40.841 42.059 -0.032 0.000 0.894 60 L HN 0.310 nan 8.230 nan 0.000 0.432 61 T N -1.139 113.374 114.554 -0.069 0.000 2.699 61 T HA -0.243 4.108 4.350 0.001 0.000 0.268 61 T C 2.095 176.765 174.700 -0.051 0.000 1.036 61 T CA 1.814 63.888 62.100 -0.044 0.000 1.147 61 T CB -0.466 68.389 68.868 -0.021 0.000 0.862 61 T HN 0.547 nan 8.240 nan 0.000 0.446 62 S N 0.389 116.043 115.700 -0.077 0.000 2.383 62 S HA -0.074 4.397 4.470 0.001 0.000 0.227 62 S C 2.061 176.602 174.600 -0.100 0.000 1.026 62 S CA 1.472 59.635 58.200 -0.062 0.000 0.981 62 S CB -0.224 62.948 63.200 -0.047 0.000 0.818 62 S HN 0.492 nan 8.310 nan 0.000 0.472 63 K N -0.103 120.170 120.400 -0.212 0.000 2.148 63 K HA 0.018 4.338 4.320 0.001 0.000 0.204 63 K C 1.848 178.409 176.600 -0.064 0.000 1.050 63 K CA 0.878 57.066 56.287 -0.164 0.000 0.942 63 K CB -0.145 32.211 32.500 -0.240 0.000 0.724 63 K HN 0.279 nan 8.250 nan 0.000 0.446 64 L N 1.195 122.387 121.223 -0.051 0.000 2.093 64 L HA -0.107 4.234 4.340 0.001 0.000 0.208 64 L C 1.975 178.870 176.870 0.042 0.000 1.085 64 L CA 1.464 56.304 54.840 0.001 0.000 0.755 64 L CB -0.769 41.293 42.059 0.004 0.000 0.904 64 L HN 0.267 nan 8.230 nan 0.000 0.435 65 L N -1.115 120.126 121.223 0.029 0.000 2.217 65 L HA -0.178 4.163 4.340 0.001 0.000 0.211 65 L C 2.278 179.198 176.870 0.084 0.000 1.107 65 L CA 0.852 55.724 54.840 0.055 0.000 0.783 65 L CB -0.375 41.708 42.059 0.040 0.000 0.919 65 L HN 0.237 nan 8.230 nan 0.000 0.442 66 K N 0.039 120.470 120.400 0.052 0.000 2.296 66 K HA -0.079 4.242 4.320 0.001 0.000 0.200 66 K C 1.627 178.256 176.600 0.048 0.000 1.048 66 K CA 0.722 57.039 56.287 0.050 0.000 0.966 66 K CB 0.143 32.657 32.500 0.022 0.000 0.754 66 K HN 0.344 nan 8.250 nan 0.000 0.466 67 E N -0.300 119.925 120.200 0.042 0.000 2.385 67 E HA -0.112 4.238 4.350 0.001 0.000 0.194 67 E C 1.296 177.890 176.600 -0.010 0.000 1.013 67 E CA 0.094 56.497 56.400 0.005 0.000 0.866 67 E CB 0.034 29.729 29.700 -0.007 0.000 0.832 67 E HN 0.266 nan 8.360 nan 0.000 0.500 68 Y N 2.379 122.642 120.300 -0.062 0.000 2.069 68 Y HA -0.333 4.218 4.550 0.001 0.000 0.278 68 Y C 2.250 178.046 175.900 -0.173 0.000 1.175 68 Y CA 1.825 59.876 58.100 -0.081 0.000 1.134 68 Y CB 0.092 38.559 38.460 0.011 0.000 0.965 68 Y HN -0.062 nan 8.280 nan 0.000 0.498 69 E N 0.835 121.048 120.200 0.022 0.000 2.085 69 E HA -0.204 4.146 4.350 0.001 0.000 0.194 69 E C 0.914 177.384 176.600 -0.217 0.000 0.994 69 E CA 1.457 57.810 56.400 -0.079 0.000 0.801 69 E CB -0.225 29.502 29.700 0.044 0.000 0.743 69 E HN 0.524 nan 8.360 nan 0.000 0.453 70 K N 1.470 121.759 120.400 -0.186 0.000 3.277 70 K HA 0.070 4.391 4.320 0.001 0.000 0.280 70 K C 0.241 176.667 176.600 -0.290 0.000 1.182 70 K CA -0.016 56.158 56.287 -0.187 0.000 1.219 70 K CB 0.274 32.710 32.500 -0.108 0.000 1.373 70 K HN -0.002 nan 8.250 nan 0.000 0.392 71 Q N 0.479 119.978 119.800 -0.502 0.000 2.297 71 Q HA 0.205 4.546 4.340 0.001 0.000 0.268 71 Q C 0.564 176.279 176.000 -0.474 0.000 1.045 71 Q CA -0.436 54.949 55.803 -0.697 0.000 0.861 71 Q CB 1.732 29.428 28.738 -1.737 0.000 1.344 71 Q HN 0.383 nan 8.270 nan 0.000 0.452 72 R N 0.236 120.571 120.500 -0.275 0.000 2.480 72 R HA 0.267 4.607 4.340 0.001 0.000 0.277 72 R C -0.247 176.098 176.300 0.076 0.000 1.008 72 R CA -0.173 55.881 56.100 -0.077 0.000 1.090 72 R CB -0.414 29.875 30.300 -0.017 0.000 1.234 72 R HN 0.337 nan 8.270 nan 0.000 0.549 73 F N 2.490 122.383 119.950 -0.096 0.000 2.514 73 F HA -0.001 4.526 4.527 0.001 0.000 0.399 73 F C -0.842 174.923 175.800 -0.058 0.000 1.011 73 F CA -1.672 56.276 58.000 -0.086 0.000 1.109 73 F CB 0.421 39.344 39.000 -0.129 0.000 0.980 73 F HN 0.040 nan 8.300 nan 0.000 0.538 74 P HA -0.170 nan 4.420 nan 0.000 0.216 74 P C 0.343 177.674 177.300 0.051 0.000 1.150 74 P CA 1.341 64.478 63.100 0.063 0.000 0.843 74 P CB 0.265 31.984 31.700 0.031 0.000 0.787 80 E N 1.536 121.778 120.200 0.070 0.000 2.060 80 E HA 0.103 4.454 4.350 0.001 0.000 0.189 80 E C 1.146 177.791 176.600 0.074 0.000 0.974 80 E CA 0.992 57.433 56.400 0.067 0.000 0.808 80 E CB -0.003 29.727 29.700 0.048 0.000 0.768 80 E HN 0.502 nan 8.360 nan 0.000 0.453 84 S N 1.422 117.174 115.700 0.088 0.000 2.353 84 S HA -0.100 4.371 4.470 0.001 0.000 0.222 84 S C 1.809 176.471 174.600 0.104 0.000 1.035 84 S CA 2.284 60.528 58.200 0.073 0.000 1.025 84 S CB -0.898 62.342 63.200 0.066 0.000 0.902 84 S HN 0.705 nan 8.310 nan 0.000 0.440 85 T N 2.952 117.605 114.554 0.164 0.000 2.699 85 T HA -0.068 4.283 4.350 0.001 0.000 0.268 85 T C 1.667 176.574 174.700 0.345 0.000 1.036 85 T CA 1.165 63.441 62.100 0.293 0.000 1.147 85 T CB -0.510 68.521 68.868 0.271 0.000 0.862 85 T HN 0.265 nan 8.240 nan 0.000 0.446 86 L N 0.581 121.933 121.223 0.215 0.000 2.275 86 L HA -0.064 4.277 4.340 0.001 0.000 0.215 86 L C 2.751 179.719 176.870 0.162 0.000 1.119 86 L CA 0.897 55.851 54.840 0.190 0.000 0.790 86 L CB -0.452 41.607 42.059 0.001 0.000 0.919 86 L HN 0.218 nan 8.230 nan 0.000 0.443 87 Q N -0.161 119.700 119.800 0.101 0.000 2.123 87 Q HA -0.174 4.167 4.340 0.001 0.000 0.199 87 Q C 2.272 178.265 176.000 -0.010 0.000 0.966 87 Q CA 1.441 57.270 55.803 0.043 0.000 0.845 87 Q CB 0.003 28.752 28.738 0.018 0.000 0.907 87 Q HN 0.312 nan 8.270 nan 0.000 0.439 88 Q N -0.997 118.758 119.800 -0.074 0.000 2.046 88 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 88 Q C 1.862 177.738 176.000 -0.208 0.000 0.975 88 Q CA 1.184 56.800 55.803 -0.311 0.000 0.836 88 Q CB -0.204 28.063 28.738 -0.786 0.000 0.896 88 Q HN 0.401 nan 8.270 nan 0.000 0.428 89 F N 0.436 120.426 119.950 0.067 0.000 2.134 89 F HA -0.212 4.315 4.527 0.001 0.000 0.299 89 F C 2.887 178.706 175.800 0.032 0.000 1.097 89 F CA 1.409 59.466 58.000 0.095 0.000 1.264 89 F CB -0.833 38.228 39.000 0.101 0.000 1.001 89 F HN 0.040 nan 8.300 nan 0.000 0.479 90 S N -0.099 115.718 115.700 0.196 0.000 2.351 90 S HA -0.285 4.186 4.470 0.001 0.000 0.220 90 S C 2.297 176.934 174.600 0.061 0.000 1.035 90 S CA 1.834 60.097 58.200 0.105 0.000 1.031 90 S CB -0.454 62.788 63.200 0.070 0.000 0.928 90 S HN 0.354 nan 8.310 nan 0.000 0.433 91 K N 0.239 120.649 120.400 0.017 0.000 2.000 91 K HA -0.127 4.194 4.320 0.001 0.000 0.218 91 K C 1.996 178.594 176.600 -0.003 0.000 1.053 91 K CA 2.150 58.429 56.287 -0.012 0.000 0.946 91 K CB -0.719 31.741 32.500 -0.066 0.000 0.723 91 K HN 0.320 nan 8.250 nan 0.000 0.446 92 V N 1.722 121.620 119.914 -0.026 0.000 2.453 92 V HA -0.259 3.862 4.120 0.001 0.000 0.252 92 V C 2.220 178.346 176.094 0.054 0.000 1.068 92 V CA 1.745 64.041 62.300 -0.007 0.000 1.070 92 V CB -0.353 31.449 31.823 -0.034 0.000 0.664 92 V HN 0.367 nan 8.190 nan 0.000 0.461 93 I N -0.665 119.961 120.570 0.094 0.000 2.617 93 I HA -0.124 4.047 4.170 0.001 0.000 0.256 93 I C 2.194 178.374 176.117 0.104 0.000 1.167 93 I CA 0.940 62.307 61.300 0.113 0.000 1.469 93 I CB -0.346 37.729 38.000 0.125 0.000 1.098 93 I HN 0.309 nan 8.210 nan 0.000 0.436 94 D N 1.344 121.796 120.400 0.087 0.000 2.077 94 D HA -0.177 4.463 4.640 0.001 0.000 0.196 94 D C 2.001 178.355 176.300 0.089 0.000 0.986 94 D CA 1.356 55.419 54.000 0.105 0.000 0.829 94 D CB -0.052 40.799 40.800 0.084 0.000 0.983 94 D HN 0.269 nan 8.370 nan 0.000 0.453 95 E N 0.020 120.249 120.200 0.048 0.000 2.187 95 E HA -0.184 4.167 4.350 0.001 0.000 0.199 95 E C 2.273 178.887 176.600 0.023 0.000 1.004 95 E CA 0.622 57.034 56.400 0.020 0.000 0.813 95 E CB -0.062 29.632 29.700 -0.010 0.000 0.736 95 E HN 0.302 nan 8.360 nan 0.000 0.468 96 L N 0.413 121.669 121.223 0.055 0.000 2.044 96 L HA -0.147 4.194 4.340 0.001 0.000 0.205 96 L C 2.624 179.610 176.870 0.193 0.000 1.075 96 L CA 1.235 56.119 54.840 0.073 0.000 0.747 96 L CB -0.468 41.665 42.059 0.125 0.000 0.903 96 L HN 0.223 nan 8.230 nan 0.000 0.435 97 S N -1.201 114.638 115.700 0.231 0.000 2.383 97 S HA -0.195 4.276 4.470 0.001 0.000 0.229 97 S C 2.098 176.814 174.600 0.195 0.000 1.030 97 S CA 1.496 59.857 58.200 0.268 0.000 1.002 97 S CB -0.561 62.776 63.200 0.229 0.000 0.829 97 S HN 0.299 nan 8.310 nan 0.000 0.467 98 S N 1.342 117.113 115.700 0.119 0.000 2.353 98 S HA -0.145 4.326 4.470 0.001 0.000 0.222 98 S C 2.217 176.862 174.600 0.076 0.000 1.035 98 S CA 1.387 59.630 58.200 0.071 0.000 1.025 98 S CB -1.018 62.206 63.200 0.039 0.000 0.902 98 S HN 0.756 nan 8.310 nan 0.000 0.440 99 C N 1.274 120.603 119.300 0.050 0.000 2.398 99 C HA -0.125 4.335 4.460 0.001 0.000 0.276 99 C C 2.536 177.634 174.990 0.180 0.000 1.222 99 C CA 0.560 59.613 59.018 0.058 0.000 1.746 99 C CB -1.710 25.950 27.740 -0.132 0.000 2.039 99 C HN 0.614 nan 8.230 nan 0.000 0.470 100 H N 0.665 119.870 119.070 0.225 0.000 2.387 100 H HA -0.061 4.496 4.556 0.001 0.000 0.299 100 H C 2.448 177.780 175.328 0.006 0.000 1.090 100 H CA 1.861 57.952 56.048 0.072 0.000 1.332 100 H CB -0.669 29.121 29.762 0.046 0.000 1.386 100 H HN 0.537 nan 8.280 nan 0.000 0.516 101 A N 0.863 123.768 122.820 0.142 0.000 1.845 101 A HA -0.133 4.188 4.320 0.001 0.000 0.215 101 A C 2.869 180.487 177.584 0.057 0.000 1.195 101 A CA 1.789 53.868 52.037 0.069 0.000 0.616 101 A CB -1.023 18.000 19.000 0.038 0.000 0.832 101 A HN 0.185 nan 8.150 nan 0.000 0.443 102 V N 0.065 120.015 119.914 0.060 0.000 2.231 102 V HA -0.316 3.805 4.120 0.001 0.000 0.250 102 V C 2.559 178.683 176.094 0.050 0.000 1.058 102 V CA 2.346 64.678 62.300 0.053 0.000 1.022 102 V CB -1.022 30.835 31.823 0.058 0.000 0.640 102 V HN 0.644 nan 8.190 nan 0.000 0.445 103 L N 0.057 121.305 121.223 0.043 0.000 2.127 103 L HA -0.148 4.193 4.340 0.001 0.000 0.211 103 L C 2.538 179.411 176.870 0.005 0.000 1.089 103 L CA 2.478 57.303 54.840 -0.026 0.000 0.757 103 L CB -0.829 41.080 42.059 -0.250 0.000 0.899 103 L HN 0.337 nan 8.230 nan 0.000 0.434 104 S N -1.640 114.079 115.700 0.031 0.000 2.355 104 S HA -0.191 4.279 4.470 0.001 0.000 0.222 104 S C 1.917 176.621 174.600 0.173 0.000 1.031 104 S CA 1.804 60.059 58.200 0.091 0.000 0.993 104 S CB -0.450 62.774 63.200 0.039 0.000 0.859 104 S HN 0.672 nan 8.310 nan 0.000 0.453 105 T N 2.057 116.678 114.554 0.112 0.000 2.674 105 T HA -0.079 4.271 4.350 0.001 0.000 0.265 105 T C 2.024 176.773 174.700 0.082 0.000 1.039 105 T CA 1.292 63.454 62.100 0.104 0.000 1.150 105 T CB -0.400 68.505 68.868 0.061 0.000 0.864 105 T HN 0.308 nan 8.240 nan 0.000 0.427 106 Q N 0.626 120.461 119.800 0.059 0.000 2.096 106 Q HA -0.017 4.323 4.340 0.001 0.000 0.204 106 Q C 2.472 178.504 176.000 0.053 0.000 0.982 106 Q CA 1.252 57.080 55.803 0.042 0.000 0.850 106 Q CB -0.741 28.017 28.738 0.032 0.000 0.901 106 Q HN 0.509 nan 8.270 nan 0.000 0.422 107 L N -0.190 121.084 121.223 0.085 0.000 2.042 107 L HA -0.216 4.125 4.340 0.001 0.000 0.210 107 L C 2.380 179.265 176.870 0.025 0.000 1.076 107 L CA 1.208 56.114 54.840 0.109 0.000 0.749 107 L CB -0.588 41.592 42.059 0.202 0.000 0.893 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 A N -0.930 121.880 122.820 -0.016 0.000 1.933 108 A HA -0.262 4.059 4.320 0.001 0.000 0.218 108 A C 2.139 179.685 177.584 -0.063 0.000 1.175 108 A CA 1.987 53.885 52.037 -0.231 0.000 0.628 108 A CB -0.459 18.445 19.000 -0.159 0.000 0.814 108 A HN 0.457 nan 8.150 nan 0.000 0.444 109 D N -0.711 119.684 120.400 -0.008 0.000 2.271 109 D HA 0.230 4.870 4.640 0.001 0.000 0.206 109 D C 0.952 177.265 176.300 0.022 0.000 0.967 109 D CA 0.851 54.844 54.000 -0.012 0.000 0.867 109 D CB 0.118 40.888 40.800 -0.051 0.000 0.960 109 D HN 0.392 nan 8.370 nan 0.000 0.509 114 P HA -0.073 nan 4.420 nan 0.000 0.214 114 P C 1.793 179.131 177.300 0.063 0.000 1.162 114 P CA 1.656 64.831 63.100 0.126 0.000 0.874 114 P CB 0.070 31.855 31.700 0.141 0.000 0.784 115 I N -0.825 119.789 120.570 0.073 0.000 2.335 115 I HA -0.205 3.966 4.170 0.001 0.000 0.251 115 I C 1.710 177.932 176.117 0.176 0.000 1.129 115 I CA 1.982 63.356 61.300 0.123 0.000 1.402 115 I CB -1.131 36.941 38.000 0.121 0.000 1.069 115 I HN -0.083 nan 8.210 nan 0.000 0.424 116 T N -0.310 114.298 114.554 0.089 0.000 2.732 116 T HA -0.156 4.195 4.350 0.001 0.000 0.261 116 T C 1.807 176.421 174.700 -0.143 0.000 1.040 116 T CA 1.270 63.364 62.100 -0.009 0.000 1.145 116 T CB -0.169 68.661 68.868 -0.064 0.000 0.866 116 T HN 0.241 nan 8.240 nan 0.000 0.427 117 Q N 0.429 120.090 119.800 -0.231 0.000 2.152 117 Q HA -0.061 4.280 4.340 0.001 0.000 0.206 117 Q C 1.826 177.782 176.000 -0.073 0.000 0.985 117 Q CA 1.335 57.006 55.803 -0.221 0.000 0.863 117 Q CB -0.779 27.804 28.738 -0.258 0.000 0.904 117 Q HN 0.581 nan 8.270 nan 0.000 0.422 118 F N 0.936 120.817 119.950 -0.116 0.000 2.095 118 F HA -0.233 4.295 4.527 0.001 0.000 0.298 118 F C 2.128 177.868 175.800 -0.101 0.000 1.104 118 F CA 2.015 59.970 58.000 -0.073 0.000 1.232 118 F CB -0.158 38.818 39.000 -0.039 0.000 0.987 118 F HN 0.032 nan 8.300 nan 0.000 0.475 119 K N -0.037 120.304 120.400 -0.098 0.000 2.007 119 K HA -0.169 4.152 4.320 0.001 0.000 0.206 119 K C 2.231 178.672 176.600 -0.266 0.000 1.047 119 K CA 1.523 57.665 56.287 -0.242 0.000 0.937 119 K CB -0.368 31.933 32.500 -0.332 0.000 0.718 119 K HN 0.253 nan 8.250 nan 0.000 0.438 120 E N 0.345 120.406 120.200 -0.232 0.000 2.072 120 E HA -0.156 4.194 4.350 0.001 0.000 0.190 120 E C 2.170 178.671 176.600 -0.165 0.000 0.982 120 E CA 0.909 57.194 56.400 -0.190 0.000 0.803 120 E CB 0.167 29.761 29.700 -0.176 0.000 0.755 120 E HN 0.269 nan 8.360 nan 0.000 0.453 121 R N 0.344 120.742 120.500 -0.169 0.000 2.024 121 R HA -0.060 4.280 4.340 0.001 0.000 0.216 121 R C 1.833 178.035 176.300 -0.162 0.000 1.259 121 R CA 0.977 56.995 56.100 -0.137 0.000 1.001 121 R CB -0.077 30.161 30.300 -0.104 0.000 0.881 121 R HN -0.024 nan 8.270 nan 0.000 0.459 122 D N 1.231 121.501 120.400 -0.217 0.000 2.123 122 D HA -0.186 4.455 4.640 0.001 0.000 0.196 122 D C 2.020 178.125 176.300 -0.325 0.000 0.992 122 D CA 1.287 55.127 54.000 -0.266 0.000 0.833 122 D CB -0.128 40.469 40.800 -0.339 0.000 0.954 122 D HN 0.305 nan 8.370 nan 0.000 0.455 123 L N 0.428 121.380 121.223 -0.453 0.000 2.240 123 L HA -0.061 4.280 4.340 0.001 0.000 0.211 123 L C 2.505 179.271 176.870 -0.173 0.000 1.106 123 L CA 0.614 55.255 54.840 -0.333 0.000 0.793 123 L CB -0.196 41.644 42.059 -0.366 0.000 0.927 123 L HN -0.029 nan 8.230 nan 0.000 0.446 124 K N 0.756 121.058 120.400 -0.163 0.000 2.025 124 K HA -0.238 4.083 4.320 0.001 0.000 0.207 124 K C 2.001 178.561 176.600 -0.065 0.000 1.049 124 K CA 1.492 57.718 56.287 -0.102 0.000 0.933 124 K CB 0.041 32.480 32.500 -0.102 0.000 0.714 124 K HN 0.235 nan 8.250 nan 0.000 0.438 125 E N 0.487 120.646 120.200 -0.069 0.000 2.097 125 E HA -0.214 4.136 4.350 0.001 0.000 0.196 125 E C 1.944 178.559 176.600 0.024 0.000 1.000 125 E CA 1.328 57.712 56.400 -0.026 0.000 0.804 125 E CB 0.036 29.718 29.700 -0.029 0.000 0.740 125 E HN 0.236 nan 8.360 nan 0.000 0.454 126 I N 1.205 121.789 120.570 0.023 0.000 2.127 126 I HA -0.302 3.869 4.170 0.001 0.000 0.241 126 I C 2.564 178.764 176.117 0.138 0.000 1.075 126 I CA 1.231 62.604 61.300 0.122 0.000 1.334 126 I CB -1.356 36.690 38.000 0.078 0.000 1.040 126 I HN 0.292 nan 8.210 nan 0.000 0.405 127 L N 0.021 121.274 121.223 0.051 0.000 2.012 127 L HA -0.249 4.091 4.340 0.001 0.000 0.210 127 L C 2.615 179.481 176.870 -0.007 0.000 1.073 127 L CA 1.798 56.652 54.840 0.024 0.000 0.748 127 L CB -1.118 40.938 42.059 -0.005 0.000 0.891 127 L HN 0.257 nan 8.230 nan 0.000 0.431 128 T N 0.469 115.016 114.554 -0.011 0.000 2.622 128 T HA -0.203 4.147 4.350 0.001 0.000 0.266 128 T C 1.922 176.599 174.700 -0.038 0.000 1.047 128 T CA 1.445 63.530 62.100 -0.025 0.000 1.159 128 T CB -0.372 68.483 68.868 -0.021 0.000 0.863 128 T HN 0.207 nan 8.240 nan 0.000 0.422 129 L N 0.806 122.024 121.223 -0.009 0.000 2.265 129 L HA -0.063 4.277 4.340 0.001 0.000 0.215 129 L C 2.615 179.295 176.870 -0.317 0.000 1.117 129 L CA 1.133 55.959 54.840 -0.024 0.000 0.782 129 L CB -0.474 41.685 42.059 0.167 0.000 0.914 129 L HN 0.251 nan 8.230 nan 0.000 0.441 130 K N 0.283 120.431 120.400 -0.420 0.000 2.167 130 K HA -0.198 4.123 4.320 0.001 0.000 0.203 130 K C 2.020 178.462 176.600 -0.264 0.000 1.052 130 K CA 1.069 56.933 56.287 -0.705 0.000 0.956 130 K CB 0.266 32.598 32.500 -0.281 0.000 0.735 130 K HN 0.062 nan 8.250 nan 0.000 0.451 131 E N 0.454 120.565 120.200 -0.147 0.000 2.051 131 E HA -0.076 4.274 4.350 0.001 0.000 0.189 131 E C 1.801 178.347 176.600 -0.089 0.000 0.979 131 E CA 0.947 57.289 56.400 -0.097 0.000 0.803 131 E CB -0.130 29.532 29.700 -0.064 0.000 0.761 131 E HN 0.070 nan 8.360 nan 0.000 0.451 132 V N 1.018 120.893 119.914 -0.064 0.000 2.282 132 V HA -0.243 3.878 4.120 0.001 0.000 0.249 132 V C 2.240 178.329 176.094 -0.008 0.000 1.057 132 V CA 2.065 64.347 62.300 -0.030 0.000 1.032 132 V CB -0.726 31.094 31.823 -0.005 0.000 0.645 132 V HN 0.383 nan 8.190 nan 0.000 0.447 133 F N 1.115 120.969 119.950 -0.160 0.000 2.186 133 F HA -0.167 4.361 4.527 0.001 0.000 0.299 133 F C 2.388 178.127 175.800 -0.102 0.000 1.090 133 F CA 2.101 60.020 58.000 -0.134 0.000 1.307 133 F CB -0.449 38.429 39.000 -0.203 0.000 1.019 133 F HN 0.169 nan 8.300 nan 0.000 0.489 134 Q N 0.683 120.231 119.800 -0.420 0.000 2.119 134 Q HA -0.125 4.215 4.340 0.001 0.000 0.201 134 Q C 1.972 177.787 176.000 -0.308 0.000 0.972 134 Q CA 2.021 57.551 55.803 -0.453 0.000 0.847 134 Q CB -0.419 28.185 28.738 -0.223 0.000 0.903 134 Q HN 0.457 nan 8.270 nan 0.000 0.433 135 I N 0.367 120.821 120.570 -0.193 0.000 2.252 135 I HA -0.145 4.026 4.170 0.001 0.000 0.245 135 I C 2.180 178.224 176.117 -0.122 0.000 1.102 135 I CA 1.309 62.534 61.300 -0.125 0.000 1.385 135 I CB -1.816 36.137 38.000 -0.078 0.000 1.064 135 I HN 0.299 nan 8.210 nan 0.000 0.414 136 A N 0.136 122.878 122.820 -0.130 0.000 1.902 136 A HA -0.234 4.086 4.320 0.001 0.000 0.217 136 A C 2.640 180.156 177.584 -0.114 0.000 1.181 136 A CA 2.254 54.240 52.037 -0.085 0.000 0.623 136 A CB -0.918 18.065 19.000 -0.028 0.000 0.818 136 A HN 0.414 nan 8.150 nan 0.000 0.443 137 S N -0.015 115.518 115.700 -0.279 0.000 2.368 137 S HA -0.195 4.276 4.470 0.001 0.000 0.225 137 S C 1.986 176.526 174.600 -0.099 0.000 1.030 137 S CA 1.647 59.694 58.200 -0.256 0.000 0.999 137 S CB -0.586 62.291 63.200 -0.540 0.000 0.844 137 S HN 0.654 nan 8.310 nan 0.000 0.459 138 N N 1.856 120.480 118.700 -0.126 0.000 2.058 138 N HA -0.080 4.660 4.740 0.001 0.000 0.191 138 N C 1.397 176.886 175.510 -0.034 0.000 1.037 138 N CA 1.474 54.482 53.050 -0.071 0.000 0.848 138 N CB -0.889 37.550 38.487 -0.079 0.000 1.021 138 N HN 0.448 nan 8.380 nan 0.000 0.422 139 D N -0.040 120.342 120.400 -0.029 0.000 2.149 139 D HA -0.173 4.467 4.640 0.001 0.000 0.198 139 D C 1.691 177.995 176.300 0.007 0.000 0.990 139 D CA 0.885 54.877 54.000 -0.013 0.000 0.839 139 D CB -0.338 40.455 40.800 -0.011 0.000 0.948 139 D HN 0.478 nan 8.370 nan 0.000 0.460 140 H N 0.586 119.619 119.070 -0.062 0.000 2.524 140 H HA -0.053 4.503 4.556 0.001 0.000 0.282 140 H C 0.945 176.248 175.328 -0.041 0.000 1.016 140 H CA 0.777 56.793 56.048 -0.053 0.000 1.270 140 H CB 0.482 30.210 29.762 -0.056 0.000 1.394 140 H HN 0.056 nan 8.280 nan 0.000 0.568 141 D N 0.483 120.847 120.400 -0.060 0.000 2.137 141 D HA -0.032 4.609 4.640 0.001 0.000 0.202 141 D C 2.231 178.467 176.300 -0.106 0.000 0.970 141 D CA 1.063 55.012 54.000 -0.085 0.000 0.837 141 D CB -0.111 40.676 40.800 -0.022 0.000 0.981 141 D HN 0.450 nan 8.370 nan 0.000 0.475 142 A N 1.494 124.269 122.820 -0.075 0.000 1.858 142 A HA -0.085 4.235 4.320 0.001 0.000 0.216 142 A C 2.355 179.898 177.584 -0.067 0.000 1.190 142 A CA 2.345 54.348 52.037 -0.056 0.000 0.617 142 A CB -0.817 18.160 19.000 -0.038 0.000 0.827 142 A HN 0.227 nan 8.150 nan 0.000 0.443 143 A N -0.515 122.248 122.820 -0.094 0.000 1.908 143 A HA -0.116 4.204 4.320 0.001 0.000 0.218 143 A C 2.067 179.591 177.584 -0.100 0.000 1.181 143 A CA 1.756 53.740 52.037 -0.089 0.000 0.627 143 A CB -0.468 18.468 19.000 -0.106 0.000 0.818 143 A HN 0.418 nan 8.150 nan 0.000 0.445 144 I N 0.162 120.604 120.570 -0.214 0.000 2.439 144 I HA -0.137 4.033 4.170 0.001 0.000 0.251 144 I C 1.994 178.098 176.117 -0.021 0.000 1.139 144 I CA 1.640 62.840 61.300 -0.166 0.000 1.438 144 I CB -1.138 36.664 38.000 -0.330 0.000 1.085 144 I HN 0.486 nan 8.210 nan 0.000 0.427 145 N N 0.778 119.455 118.700 -0.038 0.000 2.354 145 N HA -0.200 4.541 4.740 0.001 0.000 0.179 145 N C 1.930 177.444 175.510 0.007 0.000 1.021 145 N CA 0.779 53.824 53.050 -0.008 0.000 0.887 145 N CB 0.004 38.480 38.487 -0.019 0.000 0.974 145 N HN 0.025 nan 8.380 nan 0.000 0.437 146 R N -0.818 119.689 120.500 0.012 0.000 2.119 146 R HA -0.029 4.311 4.340 0.001 0.000 0.222 146 R C 1.889 178.211 176.300 0.037 0.000 1.088 146 R CA 1.158 57.267 56.100 0.015 0.000 0.984 146 R CB -0.908 29.398 30.300 0.011 0.000 0.884 146 R HN 0.442 nan 8.270 nan 0.000 0.447 147 Y N -0.316 119.952 120.300 -0.053 0.000 2.263 147 Y HA 0.036 4.587 4.550 0.001 0.000 0.292 147 Y C 2.204 178.084 175.900 -0.034 0.000 1.130 147 Y CA 1.667 59.741 58.100 -0.043 0.000 1.179 147 Y CB -0.440 37.989 38.460 -0.052 0.000 0.998 147 Y HN 0.143 nan 8.280 nan 0.000 0.532 148 S N 0.135 115.884 115.700 0.081 0.000 2.547 148 S HA -0.051 4.420 4.470 0.001 0.000 0.235 148 S C 1.658 176.213 174.600 -0.075 0.000 0.980 148 S CA 0.713 58.916 58.200 0.006 0.000 0.941 148 S CB -0.353 62.888 63.200 0.068 0.000 0.763 148 S HN 0.552 nan 8.310 nan 0.000 0.532 149 R N 0.046 120.497 120.500 -0.083 0.000 2.432 149 R HA 0.338 4.679 4.340 0.001 0.000 0.260 149 R C -0.338 175.902 176.300 -0.100 0.000 0.935 149 R CA -0.231 55.825 56.100 -0.073 0.000 1.080 149 R CB 0.254 30.529 30.300 -0.041 0.000 1.155 149 R HN 0.350 nan 8.270 nan 0.000 0.531 150 L N 1.729 122.850 121.223 -0.170 0.000 2.499 150 L HA 0.008 4.348 4.340 0.001 0.000 0.273 150 L C 0.829 177.624 176.870 -0.125 0.000 1.195 150 L CA 0.169 54.912 54.840 -0.162 0.000 0.882 150 L CB 0.937 42.842 42.059 -0.257 0.000 1.133 150 L HN 0.070 nan 8.230 nan 0.000 0.483 151 S N 2.800 118.451 115.700 -0.082 0.000 2.549 151 S HA -0.023 4.448 4.470 0.001 0.000 0.286 151 S C 0.927 175.490 174.600 -0.062 0.000 1.314 151 S CA -0.208 57.956 58.200 -0.060 0.000 1.062 151 S CB 0.712 63.888 63.200 -0.040 0.000 0.865 151 S HN 0.735 nan 8.310 nan 0.000 0.498 152 K N 3.484 123.853 120.400 -0.051 0.000 2.323 152 K HA 0.144 4.465 4.320 0.001 0.000 0.197 152 K C 1.685 178.267 176.600 -0.030 0.000 1.043 152 K CA 0.495 56.755 56.287 -0.044 0.000 0.997 152 K CB -0.029 32.448 32.500 -0.039 0.000 0.807 152 K HN 0.616 nan 8.250 nan 0.000 0.497 153 K N 0.395 120.779 120.400 -0.026 0.000 2.020 153 K HA -0.010 4.310 4.320 0.001 0.000 0.206 153 K C 2.097 178.687 176.600 -0.017 0.000 1.038 153 K CA 1.061 57.337 56.287 -0.019 0.000 0.947 153 K CB 0.055 32.546 32.500 -0.016 0.000 0.744 153 K HN 0.127 nan 8.250 nan 0.000 0.442 154 R N 1.193 121.682 120.500 -0.017 0.000 1.852 154 R HA 0.151 4.491 4.340 0.001 0.000 0.161 154 R C -0.129 176.163 176.300 -0.014 0.000 1.756 154 R CA -0.255 55.836 56.100 -0.014 0.000 1.480 154 R CB -0.603 29.690 30.300 -0.012 0.000 0.995 154 R HN -0.110 nan 8.270 nan 0.000 0.490 155 E N 1.769 121.960 120.200 -0.015 0.000 6.527 155 E HA -0.191 4.159 4.350 0.001 0.000 0.364 155 E C -1.069 175.529 176.600 -0.002 0.000 1.014 155 E CA 0.576 56.968 56.400 -0.013 0.000 1.129 155 E CB -0.642 29.043 29.700 -0.026 0.000 0.884 155 E HN 0.592 nan 8.360 nan 0.000 0.312 156 N N 3.074 121.777 118.700 0.004 0.000 2.479 156 N HA 0.069 4.809 4.740 0.001 0.000 0.257 156 N C 0.446 175.971 175.510 0.025 0.000 1.232 156 N CA 0.407 53.464 53.050 0.012 0.000 0.920 156 N CB 0.785 39.279 38.487 0.013 0.000 1.105 156 N HN 0.347 nan 8.380 nan 0.000 0.444 157 D N 1.479 121.895 120.400 0.027 0.000 2.117 157 D HA -0.171 4.470 4.640 0.001 0.000 0.197 157 D C 1.279 177.628 176.300 0.082 0.000 0.987 157 D CA 1.200 55.227 54.000 0.045 0.000 0.829 157 D CB -0.106 40.707 40.800 0.022 0.000 0.961 157 D HN 0.702 nan 8.370 nan 0.000 0.460 158 K N 0.722 121.160 120.400 0.063 0.000 2.209 158 K HA -0.105 4.216 4.320 0.001 0.000 0.204 158 K C 1.773 178.456 176.600 0.138 0.000 1.048 158 K CA 0.635 56.981 56.287 0.099 0.000 0.940 158 K CB 0.112 32.648 32.500 0.059 0.000 0.729 158 K HN -0.024 nan 8.250 nan 0.000 0.451 159 V N 1.292 121.259 119.914 0.088 0.000 2.273 159 V HA -0.193 3.927 4.120 0.001 0.000 0.242 159 V C 2.013 178.153 176.094 0.075 0.000 1.035 159 V CA 1.690 64.031 62.300 0.068 0.000 1.013 159 V CB -0.314 31.529 31.823 0.034 0.000 0.652 159 V HN 0.320 nan 8.190 nan 0.000 0.452 160 K N -0.777 119.665 120.400 0.071 0.000 2.127 160 K HA -0.276 4.044 4.320 0.001 0.000 0.208 160 K C 2.124 178.794 176.600 0.116 0.000 1.047 160 K CA 2.315 58.643 56.287 0.069 0.000 0.927 160 K CB -0.459 32.075 32.500 0.056 0.000 0.716 160 K HN 0.567 nan 8.250 nan 0.000 0.450 161 Y N 2.171 122.494 120.300 0.039 0.000 2.089 161 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 161 Y C 1.859 177.789 175.900 0.050 0.000 1.139 161 Y CA 1.691 59.816 58.100 0.041 0.000 1.123 161 Y CB -0.165 38.308 38.460 0.021 0.000 0.980 161 Y HN 0.081 nan 8.280 nan 0.000 0.493 162 E N -0.630 119.522 120.200 -0.079 0.000 2.077 162 E HA -0.196 4.154 4.350 0.001 0.000 0.193 162 E C 2.278 178.809 176.600 -0.115 0.000 0.989 162 E CA 1.681 57.995 56.400 -0.145 0.000 0.800 162 E CB -0.366 29.350 29.700 0.027 0.000 0.746 162 E HN 0.336 nan 8.360 nan 0.000 0.452 163 V N 1.259 121.158 119.914 -0.024 0.000 2.332 163 V HA -0.277 3.844 4.120 0.001 0.000 0.248 163 V C 2.286 178.412 176.094 0.054 0.000 1.055 163 V CA 2.241 64.559 62.300 0.030 0.000 1.038 163 V CB -0.689 31.176 31.823 0.069 0.000 0.651 163 V HN 0.364 nan 8.190 nan 0.000 0.450 164 T N -0.915 113.671 114.554 0.054 0.000 2.821 164 T HA -0.142 4.208 4.350 0.001 0.000 0.267 164 T C 1.870 176.511 174.700 -0.099 0.000 1.046 164 T CA 1.133 63.249 62.100 0.028 0.000 1.139 164 T CB -0.204 68.708 68.868 0.074 0.000 0.871 164 T HN 0.449 nan 8.240 nan 0.000 0.454 165 E N 1.344 121.414 120.200 -0.216 0.000 2.110 165 E HA -0.129 4.222 4.350 0.001 0.000 0.193 165 E C 1.981 178.574 176.600 -0.012 0.000 0.988 165 E CA 0.910 57.209 56.400 -0.168 0.000 0.804 165 E CB -0.306 29.188 29.700 -0.345 0.000 0.745 165 E HN 0.437 nan 8.360 nan 0.000 0.458 166 D N 0.268 120.643 120.400 -0.042 0.000 2.178 166 D HA -0.111 4.530 4.640 0.001 0.000 0.201 166 D C 2.003 178.295 176.300 -0.014 0.000 0.980 166 D CA 0.550 54.541 54.000 -0.015 0.000 0.842 166 D CB 0.013 40.802 40.800 -0.019 0.000 0.948 166 D HN 0.020 nan 8.370 nan 0.000 0.472 167 V N 0.507 120.398 119.914 -0.037 0.000 2.548 167 V HA -0.227 3.894 4.120 0.001 0.000 0.249 167 V C 2.060 178.159 176.094 0.010 0.000 1.055 167 V CA 1.090 63.349 62.300 -0.068 0.000 1.065 167 V CB -0.580 31.113 31.823 -0.218 0.000 0.681 167 V HN 0.187 nan 8.190 nan 0.000 0.462 168 Y N 2.339 122.589 120.300 -0.083 0.000 2.092 168 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 168 Y C 2.920 178.807 175.900 -0.021 0.000 1.126 168 Y CA 2.434 60.499 58.100 -0.057 0.000 1.111 168 Y CB -0.938 37.480 38.460 -0.071 0.000 0.987 168 Y HN 0.397 nan 8.280 nan 0.000 0.489 169 T N -1.475 112.989 114.554 -0.150 0.000 2.684 169 T HA -0.252 4.098 4.350 0.001 0.000 0.267 169 T C 2.171 176.782 174.700 -0.147 0.000 1.036 169 T CA 2.147 64.121 62.100 -0.209 0.000 1.148 169 T CB -1.361 67.494 68.868 -0.022 0.000 0.863 169 T HN 0.525 nan 8.240 nan 0.000 0.436 170 S N 2.013 117.684 115.700 -0.048 0.000 2.368 170 S HA -0.154 4.316 4.470 0.001 0.000 0.225 170 S C 2.283 176.906 174.600 0.037 0.000 1.030 170 S CA 1.146 59.360 58.200 0.023 0.000 0.999 170 S CB -0.616 62.631 63.200 0.078 0.000 0.844 170 S HN 0.594 nan 8.310 nan 0.000 0.459 171 R N 1.447 121.977 120.500 0.051 0.000 2.115 171 R HA 0.066 4.407 4.340 0.001 0.000 0.230 171 R C 2.454 178.666 176.300 -0.147 0.000 1.111 171 R CA 1.337 57.391 56.100 -0.077 0.000 0.976 171 R CB -0.216 30.065 30.300 -0.032 0.000 0.870 171 R HN 0.580 nan 8.270 nan 0.000 0.445 172 K N 0.500 120.765 120.400 -0.224 0.000 1.984 172 K HA -0.204 4.116 4.320 0.001 0.000 0.209 172 K C 1.983 178.535 176.600 -0.079 0.000 1.046 172 K CA 1.719 57.881 56.287 -0.208 0.000 0.934 172 K CB -0.068 32.191 32.500 -0.401 0.000 0.717 172 K HN -0.104 nan 8.250 nan 0.000 0.438 173 K N 1.354 121.705 120.400 -0.083 0.000 2.044 173 K HA -0.250 4.071 4.320 0.001 0.000 0.210 173 K C 2.171 178.778 176.600 0.012 0.000 1.049 173 K CA 2.025 58.298 56.287 -0.024 0.000 0.927 173 K CB -0.286 32.200 32.500 -0.023 0.000 0.713 173 K HN 0.311 nan 8.250 nan 0.000 0.443 174 Q N -1.022 118.774 119.800 -0.007 0.000 2.084 174 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 174 Q C 1.991 178.031 176.000 0.067 0.000 0.978 174 Q CA 1.964 57.785 55.803 0.030 0.000 0.844 174 Q CB -0.279 28.399 28.738 -0.099 0.000 0.898 174 Q HN 0.607 nan 8.270 nan 0.000 0.426 175 H N 0.048 119.056 119.070 -0.103 0.000 2.387 175 H HA -0.075 4.481 4.556 0.001 0.000 0.299 175 H C 1.874 177.115 175.328 -0.145 0.000 1.090 175 H CA 2.208 58.172 56.048 -0.139 0.000 1.332 175 H CB 0.191 29.859 29.762 -0.156 0.000 1.386 175 H HN 0.358 nan 8.280 nan 0.000 0.516 176 Q N -0.057 119.663 119.800 -0.134 0.000 2.049 176 Q HA -0.023 4.317 4.340 0.001 0.000 0.198 176 Q C 1.204 177.141 176.000 -0.104 0.000 0.971 176 Q CA 1.248 56.938 55.803 -0.189 0.000 0.833 176 Q CB -0.125 28.610 28.738 -0.006 0.000 0.896 176 Q HN 0.558 nan 8.270 nan 0.000 0.434 181 Y N 1.637 121.967 120.300 0.049 0.000 2.200 181 Y HA -0.096 4.455 4.550 0.001 0.000 0.290 181 Y C 2.051 178.005 175.900 0.089 0.000 1.137 181 Y CA 1.396 59.517 58.100 0.036 0.000 1.163 181 Y CB -0.597 37.821 38.460 -0.069 0.000 0.988 181 Y HN -0.014 nan 8.280 nan 0.000 0.518 182 F N -0.689 119.095 119.950 -0.277 0.000 2.134 182 F HA -0.209 4.318 4.527 0.001 0.000 0.299 182 F C 2.997 178.669 175.800 -0.213 0.000 1.097 182 F CA 1.365 59.154 58.000 -0.352 0.000 1.264 182 F CB -1.471 37.342 39.000 -0.312 0.000 1.001 182 F HN 0.286 nan 8.300 nan 0.000 0.479 183 C N 0.130 119.475 119.300 0.075 0.000 2.413 183 C HA -0.125 4.335 4.460 0.001 0.000 0.276 183 C C 3.043 178.062 174.990 0.048 0.000 1.248 183 C CA 1.355 60.405 59.018 0.053 0.000 1.742 183 C CB -1.529 26.248 27.740 0.062 0.000 2.017 183 C HN 0.445 nan 8.230 nan 0.000 0.481 184 A N 0.160 123.011 122.820 0.051 0.000 1.898 184 A HA -0.010 4.310 4.320 0.001 0.000 0.216 184 A C 2.232 179.824 177.584 0.013 0.000 1.181 184 A CA 1.715 53.781 52.037 0.049 0.000 0.620 184 A CB -0.715 18.338 19.000 0.089 0.000 0.819 184 A HN 0.668 nan 8.150 nan 0.000 0.442 185 L N -0.171 121.001 121.223 -0.085 0.000 2.046 185 L HA -0.204 4.137 4.340 0.001 0.000 0.208 185 L C 2.271 179.167 176.870 0.044 0.000 1.077 185 L CA 1.167 55.958 54.840 -0.080 0.000 0.747 185 L CB -0.542 41.344 42.059 -0.288 0.000 0.896 185 L HN 0.376 nan 8.230 nan 0.000 0.432 186 N N -0.776 117.938 118.700 0.023 0.000 2.188 186 N HA -0.135 4.605 4.740 0.001 0.000 0.184 186 N C 1.807 177.436 175.510 0.199 0.000 1.018 186 N CA 1.748 54.864 53.050 0.110 0.000 0.858 186 N CB -0.429 38.108 38.487 0.084 0.000 0.989 186 N HN 0.272 nan 8.380 nan 0.000 0.426 187 T N 1.626 116.291 114.554 0.184 0.000 2.821 187 T HA -0.059 4.292 4.350 0.001 0.000 0.267 187 T C 1.977 176.831 174.700 0.256 0.000 1.046 187 T CA 0.335 62.590 62.100 0.258 0.000 1.139 187 T CB -0.305 68.643 68.868 0.133 0.000 0.871 187 T HN 0.080 nan 8.240 nan 0.000 0.454 188 L N 1.520 122.834 121.223 0.152 0.000 2.189 188 L HA -0.154 4.187 4.340 0.001 0.000 0.214 188 L C 2.301 179.247 176.870 0.126 0.000 1.097 188 L CA 1.567 56.491 54.840 0.140 0.000 0.764 188 L CB -0.532 41.578 42.059 0.085 0.000 0.900 188 L HN 0.138 nan 8.230 nan 0.000 0.436 189 Q N -1.446 118.389 119.800 0.057 0.000 2.291 189 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 189 Q C 1.979 177.891 176.000 -0.146 0.000 0.976 189 Q CA 1.705 57.452 55.803 -0.094 0.000 0.875 189 Q CB -0.492 28.122 28.738 -0.206 0.000 0.927 189 Q HN 0.618 nan 8.270 nan 0.000 0.450 190 Y N 0.834 121.159 120.300 0.043 0.000 2.230 190 Y HA 0.010 4.560 4.550 0.001 0.000 0.294 190 Y C 2.318 178.251 175.900 0.056 0.000 1.120 190 Y CA 0.702 58.825 58.100 0.039 0.000 1.129 190 Y CB -0.054 38.430 38.460 0.039 0.000 1.040 190 Y HN -0.032 nan 8.280 nan 0.000 0.519 191 K N 0.609 121.173 120.400 0.272 0.000 2.160 191 K HA -0.243 4.077 4.320 0.001 0.000 0.206 191 K C 2.026 178.732 176.600 0.178 0.000 1.047 191 K CA 1.493 57.927 56.287 0.245 0.000 0.930 191 K CB -0.135 32.556 32.500 0.318 0.000 0.720 191 K HN 0.193 nan 8.250 nan 0.000 0.450 192 K N 1.533 122.028 120.400 0.157 0.000 2.001 192 K HA -0.220 4.101 4.320 0.001 0.000 0.214 192 K C 1.906 178.465 176.600 -0.068 0.000 1.050 192 K CA 1.809 58.113 56.287 0.028 0.000 0.934 192 K CB 0.026 32.545 32.500 0.030 0.000 0.718 192 K HN 0.069 nan 8.250 nan 0.000 0.443 193 K N 0.414 120.800 120.400 -0.022 0.000 2.009 193 K HA -0.162 4.159 4.320 0.001 0.000 0.210 193 K C 2.243 178.831 176.600 -0.020 0.000 1.049 193 K CA 1.907 58.179 56.287 -0.025 0.000 0.929 193 K CB -0.363 32.133 32.500 -0.006 0.000 0.714 193 K HN 0.193 nan 8.250 nan 0.000 0.440 194 I N 1.418 121.999 120.570 0.018 0.000 2.118 194 I HA -0.320 3.850 4.170 0.001 0.000 0.241 194 I C 2.586 178.685 176.117 -0.030 0.000 1.070 194 I CA 1.487 62.801 61.300 0.023 0.000 1.327 194 I CB -0.586 37.456 38.000 0.071 0.000 1.034 194 I HN 0.178 nan 8.210 nan 0.000 0.405 195 A N 0.280 123.036 122.820 -0.106 0.000 2.070 195 A HA -0.144 4.176 4.320 0.001 0.000 0.220 195 A C 2.358 179.792 177.584 -0.251 0.000 1.159 195 A CA 1.351 53.239 52.037 -0.249 0.000 0.656 195 A CB -0.647 17.916 19.000 -0.729 0.000 0.800 195 A HN 0.457 nan 8.150 nan 0.000 0.453 196 L N -1.091 120.016 121.223 -0.194 0.000 2.127 196 L HA -0.012 4.329 4.340 0.001 0.000 0.203 196 L C 2.374 179.212 176.870 -0.054 0.000 1.080 196 L CA 0.854 55.623 54.840 -0.118 0.000 0.768 196 L CB -0.136 41.882 42.059 -0.069 0.000 0.924 196 L HN 0.403 nan 8.230 nan 0.000 0.444 197 L N -1.162 120.041 121.223 -0.032 0.000 2.102 197 L HA -0.124 4.217 4.340 0.001 0.000 0.202 197 L C 2.387 179.266 176.870 0.015 0.000 1.076 197 L CA 0.709 55.548 54.840 -0.001 0.000 0.761 197 L CB -0.526 41.538 42.059 0.008 0.000 0.921 197 L HN 0.246 nan 8.230 nan 0.000 0.444 198 E N 0.581 120.789 120.200 0.014 0.000 2.086 198 E HA -0.252 4.098 4.350 0.001 0.000 0.200 198 E C -0.515 176.112 176.600 0.045 0.000 1.012 198 E CA 1.961 58.382 56.400 0.034 0.000 0.812 198 E CB -0.660 29.065 29.700 0.041 0.000 0.743 198 E HN 0.323 nan 8.360 nan 0.000 0.453 199 P HA -0.164 nan 4.420 nan 0.000 0.214 199 P C 1.413 178.758 177.300 0.076 0.000 1.163 199 P CA 1.212 64.338 63.100 0.043 0.000 0.883 199 P CB -0.090 31.611 31.700 0.002 0.000 0.788 200 L N -1.504 119.752 121.223 0.055 0.000 2.042 200 L HA -0.190 4.151 4.340 0.001 0.000 0.210 200 L C 2.457 179.415 176.870 0.146 0.000 1.076 200 L CA 1.184 56.082 54.840 0.097 0.000 0.749 200 L CB -1.180 40.911 42.059 0.054 0.000 0.893 200 L HN 0.007 nan 8.230 nan 0.000 0.432 201 L N 0.378 121.657 121.223 0.093 0.000 2.079 201 L HA -0.094 4.247 4.340 0.001 0.000 0.210 201 L C 2.320 179.242 176.870 0.087 0.000 1.081 201 L CA 2.125 57.013 54.840 0.080 0.000 0.752 201 L CB -0.891 41.201 42.059 0.055 0.000 0.896 201 L HN 0.126 nan 8.230 nan 0.000 0.433 202 G N -1.706 107.152 108.800 0.097 0.000 2.402 202 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 202 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 202 G C 0.695 175.662 174.900 0.111 0.000 1.162 202 G CA 0.653 45.807 45.100 0.090 0.000 0.777 202 G HN 0.442 nan 8.290 nan 0.000 0.539 206 A N 0.884 123.688 122.820 -0.026 0.000 1.902 206 A HA -0.185 4.135 4.320 0.001 0.000 0.217 206 A C 1.710 179.293 177.584 -0.003 0.000 1.181 206 A CA 1.630 53.656 52.037 -0.019 0.000 0.623 206 A CB -0.373 18.604 19.000 -0.038 0.000 0.818 206 A HN 0.390 nan 8.150 nan 0.000 0.443 207 Q N -0.371 119.379 119.800 -0.083 0.000 2.084 207 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 207 Q C 2.132 178.284 176.000 0.253 0.000 0.978 207 Q CA 1.060 56.901 55.803 0.063 0.000 0.844 207 Q CB -0.525 28.169 28.738 -0.073 0.000 0.898 207 Q HN 0.602 nan 8.270 nan 0.000 0.426 208 I N 0.661 121.306 120.570 0.126 0.000 2.163 208 I HA -0.228 3.942 4.170 0.001 0.000 0.243 208 I C 2.484 178.678 176.117 0.128 0.000 1.085 208 I CA 1.331 62.704 61.300 0.123 0.000 1.347 208 I CB -1.600 36.432 38.000 0.054 0.000 1.044 208 I HN 0.145 nan 8.210 nan 0.000 0.408 209 S N 0.429 116.186 115.700 0.095 0.000 2.368 209 S HA -0.233 4.238 4.470 0.001 0.000 0.225 209 S C 2.143 176.794 174.600 0.085 0.000 1.030 209 S CA 1.296 59.539 58.200 0.073 0.000 0.999 209 S CB -0.532 62.701 63.200 0.056 0.000 0.844 209 S HN 0.390 nan 8.310 nan 0.000 0.459 210 F N 1.005 120.922 119.950 -0.055 0.000 2.146 210 F HA 0.071 4.599 4.527 0.001 0.000 0.298 210 F C 1.585 177.259 175.800 -0.210 0.000 1.096 210 F CA 1.346 59.248 58.000 -0.163 0.000 1.275 210 F CB -0.639 38.213 39.000 -0.246 0.000 1.008 210 F HN 0.257 nan 8.300 nan 0.000 0.480 211 F N 0.946 120.778 119.950 -0.196 0.000 2.293 211 F HA -0.001 4.527 4.527 0.001 0.000 0.300 211 F C 1.640 177.297 175.800 -0.237 0.000 1.086 211 F CA 0.981 58.802 58.000 -0.299 0.000 1.375 211 F CB -0.602 38.345 39.000 -0.088 0.000 1.045 211 F HN -0.197 nan 8.300 nan 0.000 0.516 215 S N 1.111 116.718 115.700 -0.155 0.000 2.419 215 S HA -0.031 4.440 4.470 0.001 0.000 0.233 215 S C 1.810 176.375 174.600 -0.059 0.000 1.016 215 S CA 1.554 59.711 58.200 -0.073 0.000 0.974 215 S CB -0.128 63.056 63.200 -0.027 0.000 0.786 215 S HN 0.593 nan 8.310 nan 0.000 0.492 216 E N 1.180 121.339 120.200 -0.068 0.000 2.418 216 E HA 0.021 4.372 4.350 0.001 0.000 0.197 216 E C 1.147 177.716 176.600 -0.052 0.000 1.026 216 E CA 0.403 56.773 56.400 -0.051 0.000 0.862 216 E CB -0.051 29.619 29.700 -0.048 0.000 0.799 216 E HN 0.487 nan 8.360 nan 0.000 0.518 217 N N 0.323 118.985 118.700 -0.063 0.000 2.356 217 N HA 0.043 4.783 4.740 0.001 0.000 0.178 217 N C 0.316 175.798 175.510 -0.046 0.000 1.075 217 N CA 0.293 53.309 53.050 -0.056 0.000 0.889 217 N CB 0.691 39.140 38.487 -0.063 0.000 0.999 217 N HN 0.133 nan 8.380 nan 0.000 0.464 218 L N 3.232 124.430 121.223 -0.042 0.000 2.512 218 L HA 0.201 4.542 4.340 0.001 0.000 0.247 218 L C -0.166 176.695 176.870 -0.015 0.000 1.204 218 L CA -0.655 54.171 54.840 -0.023 0.000 1.153 218 L CB -0.616 41.432 42.059 -0.018 0.000 1.415 218 L HN 0.065 nan 8.230 nan 0.000 0.406 219 N N -0.821 117.868 118.700 -0.018 0.000 2.413 219 N HA 0.036 4.776 4.740 0.001 0.000 0.266 219 N C 0.648 176.156 175.510 -0.002 0.000 1.238 219 N CA -0.774 52.268 53.050 -0.013 0.000 0.972 219 N CB 0.700 39.175 38.487 -0.021 0.000 1.210 219 N HN 0.218 nan 8.380 nan 0.000 0.547 220 E N -1.066 119.134 120.200 -0.001 0.000 2.409 220 E HA -0.177 4.174 4.350 0.001 0.000 0.198 220 E C 1.107 177.714 176.600 0.012 0.000 1.024 220 E CA 0.723 57.126 56.400 0.006 0.000 0.861 220 E CB 0.019 29.721 29.700 0.003 0.000 0.788 220 E HN 0.589 nan 8.360 nan 0.000 0.521 221 Q N 0.116 119.919 119.800 0.005 0.000 2.079 221 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 221 Q C 2.310 178.331 176.000 0.035 0.000 0.974 221 Q CA 0.927 56.734 55.803 0.008 0.000 0.840 221 Q CB -0.067 28.659 28.738 -0.019 0.000 0.898 221 Q HN 0.369 nan 8.270 nan 0.000 0.430 222 L N 0.952 122.191 121.223 0.027 0.000 2.046 222 L HA -0.213 4.128 4.340 0.001 0.000 0.208 222 L C 1.990 178.926 176.870 0.110 0.000 1.077 222 L CA 1.459 56.343 54.840 0.073 0.000 0.747 222 L CB -0.139 41.940 42.059 0.033 0.000 0.896 222 L HN 0.319 nan 8.230 nan 0.000 0.432 223 E N -0.499 119.737 120.200 0.059 0.000 2.160 223 E HA -0.303 4.047 4.350 0.001 0.000 0.195 223 E C 1.908 178.530 176.600 0.037 0.000 0.991 223 E CA 1.416 57.842 56.400 0.043 0.000 0.810 223 E CB 0.115 29.831 29.700 0.027 0.000 0.742 223 E HN 0.367 nan 8.360 nan 0.000 0.466 224 E N 0.246 120.476 120.200 0.051 0.000 2.076 224 E HA -0.140 4.210 4.350 0.001 0.000 0.190 224 E C 1.597 178.232 176.600 0.059 0.000 0.979 224 E CA 0.624 57.049 56.400 0.042 0.000 0.807 224 E CB -0.281 29.444 29.700 0.042 0.000 0.761 224 E HN 0.250 nan 8.360 nan 0.000 0.454 225 F N 0.663 120.580 119.950 -0.057 0.000 2.171 225 F HA -0.059 4.468 4.527 0.001 0.000 0.300 225 F C 1.568 177.323 175.800 -0.076 0.000 1.090 225 F CA 1.240 59.190 58.000 -0.083 0.000 1.293 225 F CB -0.121 38.798 39.000 -0.136 0.000 1.013 225 F HN 0.039 nan 8.300 nan 0.000 0.486 226 L N -0.202 120.902 121.223 -0.199 0.000 2.217 226 L HA -0.046 4.295 4.340 0.001 0.000 0.211 226 L C 2.736 179.507 176.870 -0.165 0.000 1.107 226 L CA 0.805 55.495 54.840 -0.250 0.000 0.783 226 L CB -1.089 40.947 42.059 -0.039 0.000 0.919 226 L HN 0.259 nan 8.230 nan 0.000 0.442 227 A N 0.661 123.421 122.820 -0.099 0.000 1.872 227 A HA -0.178 4.142 4.320 0.001 0.000 0.214 227 A C 1.996 179.530 177.584 -0.083 0.000 1.187 227 A CA 1.686 53.685 52.037 -0.063 0.000 0.614 227 A CB -0.651 18.333 19.000 -0.027 0.000 0.826 227 A HN 0.474 nan 8.150 nan 0.000 0.442 228 N N 0.108 118.746 118.700 -0.103 0.000 2.043 228 N HA -0.148 4.592 4.740 0.001 0.000 0.193 228 N C 1.529 176.963 175.510 -0.127 0.000 1.037 228 N CA 1.461 54.457 53.050 -0.090 0.000 0.851 228 N CB -0.290 38.160 38.487 -0.061 0.000 1.027 228 N HN 0.301 nan 8.380 nan 0.000 0.422 229 I N 1.302 121.725 120.570 -0.246 0.000 2.264 229 I HA -0.141 4.029 4.170 0.001 0.000 0.248 229 I C 2.617 178.671 176.117 -0.105 0.000 1.111 229 I CA 1.153 62.330 61.300 -0.204 0.000 1.382 229 I CB -1.927 35.872 38.000 -0.335 0.000 1.060 229 I HN 0.195 nan 8.210 nan 0.000 0.418 230 G N 0.270 109.010 108.800 -0.099 0.000 2.440 230 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 230 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 230 G C 1.692 176.566 174.900 -0.042 0.000 1.154 230 G CA 1.424 46.492 45.100 -0.055 0.000 0.767 230 G HN 0.342 nan 8.290 nan 0.000 0.552 231 T N 0.967 115.494 114.554 -0.044 0.000 2.821 231 T HA -0.062 4.289 4.350 0.001 0.000 0.267 231 T C 2.862 177.547 174.700 -0.025 0.000 1.046 231 T CA 1.403 63.485 62.100 -0.030 0.000 1.139 231 T CB -0.211 68.641 68.868 -0.026 0.000 0.871 231 T HN 0.254 nan 8.240 nan 0.000 0.454 232 S N 0.966 116.647 115.700 -0.031 0.000 2.348 232 S HA -0.098 4.373 4.470 0.001 0.000 0.221 232 S C 2.333 176.923 174.600 -0.018 0.000 1.033 232 S CA 0.969 59.157 58.200 -0.020 0.000 1.010 232 S CB -0.596 62.593 63.200 -0.018 0.000 0.891 232 S HN 0.260 nan 8.310 nan 0.000 0.442 233 V N 3.127 123.026 119.914 -0.024 0.000 2.324 233 V HA -0.275 3.845 4.120 0.001 0.000 0.250 233 V C 2.713 178.795 176.094 -0.020 0.000 1.060 233 V CA 2.222 64.508 62.300 -0.024 0.000 1.042 233 V CB -0.996 30.808 31.823 -0.032 0.000 0.650 233 V HN 0.685 nan 8.190 nan 0.000 0.450 234 Q N -0.164 119.624 119.800 -0.019 0.000 2.224 234 Q HA -0.223 4.117 4.340 0.001 0.000 0.203 234 Q C 1.800 177.793 176.000 -0.012 0.000 0.970 234 Q CA 1.873 57.667 55.803 -0.015 0.000 0.865 234 Q CB -0.383 28.346 28.738 -0.015 0.000 0.922 234 Q HN 0.584 nan 8.270 nan 0.000 0.445 235 N N 0.757 119.450 118.700 -0.011 0.000 2.171 235 N HA -0.068 4.672 4.740 0.001 0.000 0.184 235 N C 1.888 177.394 175.510 -0.006 0.000 1.021 235 N CA 1.327 54.373 53.050 -0.007 0.000 0.854 235 N CB -0.265 38.218 38.487 -0.005 0.000 0.994 235 N HN 0.098 nan 8.380 nan 0.000 0.426 236 V N 1.400 121.310 119.914 -0.006 0.000 2.407 236 V HA -0.184 3.937 4.120 0.001 0.000 0.248 236 V C 2.499 178.589 176.094 -0.007 0.000 1.055 236 V CA 1.403 63.700 62.300 -0.005 0.000 1.049 236 V CB -0.422 31.398 31.823 -0.006 0.000 0.662 236 V HN 0.270 nan 8.190 nan 0.000 0.455 237 R N -0.208 120.286 120.500 -0.010 0.000 2.083 237 R HA -0.165 4.176 4.340 0.001 0.000 0.237 237 R C 2.632 178.927 176.300 -0.008 0.000 1.137 237 R CA 1.684 57.778 56.100 -0.010 0.000 0.951 237 R CB -0.174 30.119 30.300 -0.012 0.000 0.851 237 R HN 0.462 nan 8.270 nan 0.000 0.434 238 R N 0.552 121.048 120.500 -0.007 0.000 2.080 238 R HA -0.100 4.240 4.340 0.001 0.000 0.236 238 R C 0.892 177.190 176.300 -0.004 0.000 1.137 238 R CA 1.229 57.326 56.100 -0.005 0.000 0.943 238 R CB -0.381 29.916 30.300 -0.004 0.000 0.846 238 R HN 0.390 nan 8.270 nan 0.000 0.431 242 S N 0.703 116.402 115.700 -0.002 0.000 2.368 242 S HA -0.171 4.299 4.470 0.001 0.000 0.225 242 S C 1.518 176.118 174.600 -0.001 0.000 1.030 242 S CA 1.927 60.126 58.200 -0.001 0.000 0.999 242 S CB -0.031 63.169 63.200 -0.001 0.000 0.844 242 S HN 0.135 nan 8.310 nan 0.000 0.459 243 D N 0.791 121.191 120.400 -0.001 0.000 2.144 243 D HA -0.009 4.632 4.640 0.001 0.000 0.200 243 D C 1.927 178.226 176.300 -0.001 0.000 0.978 243 D CA 0.856 54.855 54.000 -0.001 0.000 0.833 243 D CB -0.323 40.476 40.800 -0.001 0.000 0.961 243 D HN 0.502 nan 8.370 nan 0.000 0.470 244 I N 0.869 121.438 120.570 -0.002 0.000 2.163 244 I HA -0.239 3.931 4.170 0.001 0.000 0.243 244 I C 2.318 178.434 176.117 -0.001 0.000 1.085 244 I CA 0.924 62.222 61.300 -0.002 0.000 1.347 244 I CB -0.105 37.893 38.000 -0.003 0.000 1.044 244 I HN -0.033 nan 8.210 nan 0.000 0.408 245 E N 0.637 120.837 120.200 -0.001 0.000 2.038 245 E HA -0.106 4.244 4.350 0.001 0.000 0.195 245 E C 1.224 177.825 176.600 0.001 0.000 1.000 245 E CA 0.852 57.252 56.400 0.000 0.000 0.803 245 E CB -0.865 28.835 29.700 0.000 0.000 0.750 245 E HN 0.391 nan 8.360 nan 0.000 0.448 249 Q N 1.450 121.253 119.800 0.006 0.000 2.084 249 Q HA -0.051 4.289 4.340 0.001 0.000 0.202 249 Q C 1.733 177.739 176.000 0.009 0.000 0.978 249 Q CA 2.682 58.489 55.803 0.007 0.000 0.844 249 Q CB -0.367 28.374 28.738 0.005 0.000 0.898 249 Q HN 0.339 nan 8.270 nan 0.000 0.426 250 T N 1.373 115.932 114.554 0.008 0.000 2.684 250 T HA -0.117 4.234 4.350 0.001 0.000 0.267 250 T C 1.660 176.369 174.700 0.015 0.000 1.036 250 T CA 1.351 63.457 62.100 0.010 0.000 1.148 250 T CB -0.195 68.678 68.868 0.009 0.000 0.863 250 T HN 0.185 nan 8.240 nan 0.000 0.436 251 I N 1.690 122.269 120.570 0.015 0.000 2.076 251 I HA -0.160 4.011 4.170 0.001 0.000 0.237 251 I C 2.480 178.612 176.117 0.025 0.000 1.059 251 I CA 1.597 62.909 61.300 0.021 0.000 1.317 251 I CB -1.469 36.541 38.000 0.017 0.000 1.037 251 I HN 0.400 nan 8.210 nan 0.000 0.398 252 E N 0.661 120.873 120.200 0.020 0.000 2.114 252 E HA -0.267 4.083 4.350 0.001 0.000 0.199 252 E C 1.717 178.330 176.600 0.022 0.000 1.008 252 E CA 1.688 58.100 56.400 0.021 0.000 0.810 252 E CB -0.163 29.546 29.700 0.015 0.000 0.739 252 E HN 0.506 nan 8.360 nan 0.000 0.456 253 D N 0.234 120.644 120.400 0.018 0.000 2.183 253 D HA -0.065 4.576 4.640 0.001 0.000 0.203 253 D C 1.918 178.228 176.300 0.016 0.000 0.969 253 D CA 0.615 54.624 54.000 0.015 0.000 0.842 253 D CB -0.019 40.788 40.800 0.011 0.000 0.957 253 D HN 0.139 nan 8.370 nan 0.000 0.484 254 L N 0.568 121.804 121.223 0.022 0.000 2.179 254 L HA -0.043 4.297 4.340 0.001 0.000 0.208 254 L C 2.171 179.062 176.870 0.035 0.000 1.096 254 L CA 0.776 55.630 54.840 0.025 0.000 0.779 254 L CB -0.050 42.029 42.059 0.033 0.000 0.922 254 L HN -0.033 nan 8.230 nan 0.000 0.443 255 E N -0.603 119.630 120.200 0.056 0.000 2.077 255 E HA -0.193 4.157 4.350 0.001 0.000 0.193 255 E C 2.240 178.871 176.600 0.051 0.000 0.989 255 E CA 1.256 57.712 56.400 0.093 0.000 0.800 255 E CB -0.084 29.669 29.700 0.089 0.000 0.746 255 E HN 0.246 nan 8.360 nan 0.000 0.452 256 V N 1.551 121.482 119.914 0.028 0.000 2.261 256 V HA -0.272 3.849 4.120 0.001 0.000 0.246 256 V C 2.379 178.465 176.094 -0.014 0.000 1.047 256 V CA 1.964 64.272 62.300 0.013 0.000 1.015 256 V CB -0.735 31.098 31.823 0.016 0.000 0.642 256 V HN 0.330 nan 8.190 nan 0.000 0.446 257 A N -0.551 122.260 122.820 -0.015 0.000 1.978 257 A HA -0.184 4.136 4.320 0.001 0.000 0.220 257 A C 2.338 179.868 177.584 -0.090 0.000 1.170 257 A CA 2.275 54.298 52.037 -0.023 0.000 0.636 257 A CB -0.466 18.530 19.000 -0.007 0.000 0.810 257 A HN 0.546 nan 8.150 nan 0.000 0.448 258 S N -0.969 114.630 115.700 -0.169 0.000 2.524 258 S HA -0.001 4.470 4.470 0.001 0.000 0.216 258 S C 1.394 175.473 174.600 -0.869 0.000 0.987 258 S CA 0.595 58.546 58.200 -0.415 0.000 0.909 258 S CB -0.141 62.865 63.200 -0.322 0.000 0.781 258 S HN 0.724 nan 8.310 nan 0.000 0.521 259 D N 2.300 122.393 120.400 -0.512 0.000 2.116 259 D HA -0.109 4.532 4.640 0.001 0.000 0.193 259 D C -1.064 175.026 176.300 -0.350 0.000 0.998 259 D CA 1.481 55.249 54.000 -0.385 0.000 0.836 259 D CB -0.508 40.273 40.800 -0.032 0.000 0.951 259 D HN 0.295 nan 8.370 nan 0.000 0.449 260 P HA -0.016 nan 4.420 nan 0.000 0.223 260 P C 0.869 177.883 177.300 -0.477 0.000 1.151 260 P CA 0.800 63.742 63.100 -0.265 0.000 0.787 260 P CB 0.026 31.650 31.700 -0.125 0.000 0.788 261 L N -3.026 117.866 121.223 -0.551 0.000 2.591 261 L HA 0.042 4.382 4.340 0.001 0.000 0.228 261 L C 1.708 178.411 176.870 -0.278 0.000 1.133 261 L CA 0.404 54.952 54.840 -0.486 0.000 0.880 261 L CB -0.726 41.089 42.059 -0.408 0.000 1.033 261 L HN 0.026 nan 8.230 nan 0.000 0.450 262 Y N -0.032 120.202 120.300 -0.109 0.000 2.420 262 Y HA -0.001 4.550 4.550 0.001 0.000 0.292 262 Y C 1.398 177.267 175.900 -0.051 0.000 1.119 262 Y CA -0.457 57.607 58.100 -0.061 0.000 1.229 262 Y CB 0.183 38.619 38.460 -0.040 0.000 1.026 262 Y HN 0.027 nan 8.280 nan 0.000 0.554 263 V N -1.555 118.400 119.914 0.070 0.000 2.583 263 V HA 0.150 4.271 4.120 0.001 0.000 0.287 263 V C -1.902 174.198 176.094 0.011 0.000 1.051 263 V CA -2.012 60.312 62.300 0.038 0.000 1.010 263 V CB 1.046 32.877 31.823 0.014 0.000 0.988 263 V HN -0.070 nan 8.190 nan 0.000 0.478 264 P HA -0.110 nan 4.420 nan 0.000 0.216 264 P C 0.130 177.431 177.300 0.001 0.000 1.153 264 P CA 1.620 64.744 63.100 0.039 0.000 0.858 264 P CB -0.064 31.685 31.700 0.082 0.000 0.789 265 D N -1.281 119.121 120.400 0.003 0.000 2.485 265 D HA 0.237 4.877 4.640 0.001 0.000 0.221 265 D C -2.510 173.776 176.300 -0.023 0.000 1.112 265 D CA -2.095 51.897 54.000 -0.014 0.000 0.911 265 D CB 0.155 40.964 40.800 0.015 0.000 1.019 265 D HN 0.100 nan 8.370 nan 0.000 0.516 266 P HA 0.109 nan 4.420 nan 0.000 0.275 266 P C -0.007 177.328 177.300 0.058 0.000 1.266 266 P CA -0.493 62.566 63.100 -0.069 0.000 0.793 266 P CB 0.569 32.148 31.700 -0.201 0.000 1.074 267 D N 0.754 121.250 120.400 0.160 0.000 2.382 267 D HA 0.007 4.647 4.640 0.001 0.000 0.259 267 D C -1.518 174.884 176.300 0.171 0.000 1.224 267 D CA -1.426 52.678 54.000 0.173 0.000 0.894 267 D CB 0.432 41.360 40.800 0.213 0.000 1.127 267 D HN 0.064 nan 8.370 nan 0.000 0.487 268 P HA -0.113 nan 4.420 nan 0.000 0.217 268 P C 1.180 178.504 177.300 0.040 0.000 1.148 268 P CA 1.162 64.297 63.100 0.058 0.000 0.828 268 P CB 0.273 31.992 31.700 0.032 0.000 0.783 269 T N -1.260 113.312 114.554 0.031 0.000 2.951 269 T HA -0.025 4.326 4.350 0.001 0.000 0.268 269 T C 1.416 176.079 174.700 -0.061 0.000 1.073 269 T CA 1.201 63.296 62.100 -0.008 0.000 1.134 269 T CB -0.226 68.640 68.868 -0.004 0.000 0.884 269 T HN 0.249 nan 8.240 nan 0.000 0.479 270 K N -0.518 119.838 120.400 -0.073 0.000 2.399 270 K HA 0.228 4.548 4.320 0.001 0.000 0.196 270 K C -0.484 175.685 176.600 -0.718 0.000 1.103 270 K CA 0.166 56.242 56.287 -0.351 0.000 0.986 270 K CB 0.698 32.976 32.500 -0.369 0.000 0.952 270 K HN 0.200 nan 8.250 nan 0.000 0.541 271 F N 2.070 122.002 119.950 -0.030 0.000 2.564 271 F HA 0.321 4.848 4.527 0.001 0.000 0.368 271 F C -2.515 173.262 175.800 -0.038 0.000 1.127 271 F CA -2.771 55.208 58.000 -0.036 0.000 1.170 271 F CB 0.826 39.803 39.000 -0.039 0.000 1.397 271 F HN -0.262 nan 8.300 nan 0.000 0.493 272 P HA 0.024 nan 4.420 nan 0.000 0.266 272 P C -0.175 177.132 177.300 0.011 0.000 1.195 272 P CA -0.115 62.988 63.100 0.004 0.000 0.768 272 P CB 0.748 32.429 31.700 -0.031 0.000 0.838 273 V N 4.272 124.183 119.914 -0.005 0.000 2.529 273 V HA -0.000 4.120 4.120 0.001 0.000 0.292 273 V C 0.732 176.803 176.094 -0.038 0.000 1.028 273 V CA 0.200 62.485 62.300 -0.025 0.000 1.074 273 V CB -0.309 31.495 31.823 -0.031 0.000 0.958 273 V HN 0.514 nan 8.190 nan 0.000 0.481 274 N N 5.789 124.456 118.700 -0.055 0.000 2.420 274 N HA 0.291 5.032 4.740 0.001 0.000 0.249 274 N C 0.649 176.115 175.510 -0.073 0.000 1.033 274 N CA -0.275 52.739 53.050 -0.061 0.000 0.944 274 N CB 1.470 39.915 38.487 -0.070 0.000 1.113 274 N HN 0.545 nan 8.380 nan 0.000 0.502 275 R N 0.916 121.382 120.500 -0.056 0.000 2.334 275 R HA 0.174 4.515 4.340 0.001 0.000 0.212 275 R C -0.190 176.083 176.300 -0.046 0.000 0.897 275 R CA 0.049 56.116 56.100 -0.054 0.000 1.056 275 R CB 0.423 30.699 30.300 -0.041 0.000 1.046 275 R HN 0.325 nan 8.270 nan 0.000 0.513 276 N N 1.431 120.105 118.700 -0.043 0.000 3.025 276 N HA 0.208 4.948 4.740 0.001 0.000 0.315 276 N C -0.897 174.590 175.510 -0.038 0.000 1.511 276 N CA 0.152 53.181 53.050 -0.034 0.000 1.097 276 N CB 0.836 39.306 38.487 -0.027 0.000 1.395 276 N HN 0.050 nan 8.380 nan 0.000 0.511 277 L N 0.062 121.256 121.223 -0.049 0.000 2.346 277 L HA 0.432 4.772 4.340 0.001 0.000 0.274 277 L C 1.350 178.198 176.870 -0.037 0.000 1.007 277 L CA -0.474 54.334 54.840 -0.053 0.000 0.818 277 L CB 2.026 44.030 42.059 -0.092 0.000 1.284 277 L HN 0.110 nan 8.230 nan 0.000 0.424 278 T N -1.589 112.952 114.554 -0.023 0.000 3.085 278 T HA 0.243 4.593 4.350 0.001 0.000 0.264 278 T C 0.319 175.024 174.700 0.008 0.000 1.019 278 T CA -0.327 61.772 62.100 -0.003 0.000 0.910 278 T CB 0.087 68.957 68.868 0.005 0.000 1.059 278 T HN 0.554 nan 8.240 nan 0.000 0.542 279 R N 0.470 120.963 120.500 -0.012 0.000 2.522 279 R HA 0.525 4.865 4.340 0.001 0.000 0.273 279 R C -2.099 174.164 176.300 -0.062 0.000 1.133 279 R CA -0.587 55.516 56.100 0.004 0.000 0.969 279 R CB 1.251 31.564 30.300 0.022 0.000 1.235 279 R HN 0.015 nan 8.270 nan 0.000 0.433 280 K N 2.942 123.294 120.400 -0.081 0.000 2.535 280 K HA 0.654 4.974 4.320 0.001 0.000 0.251 280 K C -2.096 174.366 176.600 -0.229 0.000 0.942 280 K CA -0.366 55.740 56.287 -0.300 0.000 0.798 280 K CB 2.281 34.402 32.500 -0.632 0.000 1.267 280 K HN 0.742 nan 8.250 nan 0.000 0.434 281 A N 1.453 124.156 122.820 -0.195 0.000 2.469 281 A HA 0.965 5.286 4.320 0.001 0.000 0.299 281 A C -0.539 177.013 177.584 -0.054 0.000 1.098 281 A CA -0.125 51.896 52.037 -0.027 0.000 0.737 281 A CB 1.915 21.008 19.000 0.154 0.000 1.312 281 A HN 0.869 nan 8.150 nan 0.000 0.414 282 G N -0.976 107.676 108.800 -0.247 0.000 2.336 282 G HA2 0.445 4.406 3.960 0.001 0.000 0.300 282 G HA3 0.445 4.406 3.960 0.001 0.000 0.300 282 G C -1.713 173.212 174.900 0.043 0.000 1.375 282 G CA -0.872 44.274 45.100 0.077 0.000 0.885 282 G HN 0.733 nan 8.290 nan 0.000 0.599 283 Y N -0.551 119.946 120.300 0.327 0.000 2.304 283 Y HA 0.751 5.301 4.550 0.001 0.000 0.327 283 Y C 1.069 177.132 175.900 0.272 0.000 1.209 283 Y CA -0.111 58.190 58.100 0.336 0.000 1.299 283 Y CB 1.293 39.952 38.460 0.331 0.000 1.249 283 Y HN 0.478 nan 8.280 nan 0.000 0.519 284 L N 2.124 123.568 121.223 0.368 0.000 2.403 284 L HA 0.487 4.828 4.340 0.001 0.000 0.253 284 L C -0.979 175.981 176.870 0.150 0.000 1.045 284 L CA -1.207 53.709 54.840 0.125 0.000 0.845 284 L CB 2.126 43.995 42.059 -0.316 0.000 1.447 284 L HN 0.566 nan 8.230 nan 0.000 0.411 285 N N 0.875 119.612 118.700 0.063 0.000 2.399 285 N HA 0.677 5.417 4.740 0.001 0.000 0.295 285 N C -1.045 174.445 175.510 -0.033 0.000 1.048 285 N CA -0.380 52.708 53.050 0.064 0.000 0.886 285 N CB 2.348 40.874 38.487 0.064 0.000 1.185 285 N HN 0.638 nan 8.380 nan 0.000 0.487 286 A N 2.533 125.352 122.820 -0.001 0.000 2.311 286 A HA 0.481 4.801 4.320 0.001 0.000 0.306 286 A C 0.355 177.921 177.584 -0.029 0.000 1.189 286 A CA -0.851 51.152 52.037 -0.056 0.000 0.791 286 A CB 1.001 20.001 19.000 -0.001 0.000 1.172 286 A HN 0.477 nan 8.150 nan 0.000 0.481 299 R N 0.830 121.413 120.500 0.138 0.000 2.294 299 R HA 0.592 4.932 4.340 0.001 0.000 0.319 299 R C -0.823 175.651 176.300 0.289 0.000 0.984 299 R CA -0.265 55.964 56.100 0.216 0.000 0.861 299 R CB 0.902 31.313 30.300 0.185 0.000 1.104 299 R HN 0.560 nan 8.270 nan 0.000 0.451 300 Q N 2.582 122.609 119.800 0.378 0.000 2.495 300 Q HA 0.291 4.632 4.340 0.001 0.000 0.287 300 Q C -1.539 174.617 176.000 0.260 0.000 1.078 300 Q CA -0.923 55.046 55.803 0.277 0.000 0.793 300 Q CB 2.310 31.064 28.738 0.026 0.000 1.459 300 Q HN 0.491 nan 8.270 nan 0.000 0.422 301 F N 1.239 121.059 119.950 -0.216 0.000 2.394 301 F HA 0.445 4.973 4.527 0.001 0.000 0.340 301 F C -1.325 174.335 175.800 -0.233 0.000 1.105 301 F CA -0.126 57.595 58.000 -0.465 0.000 1.124 301 F CB 0.458 39.074 39.000 -0.640 0.000 1.145 301 F HN 0.376 nan 8.300 nan 0.000 0.505 302 Y N 5.952 125.874 120.300 -0.631 0.000 2.485 302 Y HA 0.593 5.144 4.550 0.001 0.000 0.345 302 Y C -0.775 174.979 175.900 -0.244 0.000 0.998 302 Y CA -1.039 56.857 58.100 -0.339 0.000 1.059 302 Y CB 1.762 40.022 38.460 -0.333 0.000 1.234 302 Y HN 0.516 nan 8.280 nan 0.000 0.461 303 F N -1.807 118.142 119.950 -0.003 0.000 2.678 303 F HA 0.678 5.206 4.527 0.001 0.000 0.308 303 F C -1.125 174.762 175.800 0.145 0.000 1.118 303 F CA -1.058 56.990 58.000 0.081 0.000 0.959 303 F CB 1.011 40.061 39.000 0.083 0.000 1.305 303 F HN 0.257 nan 8.300 nan 0.000 0.443 304 T N 2.620 117.369 114.554 0.324 0.000 2.889 304 T HA 0.488 4.838 4.350 0.001 0.000 0.291 304 T C -1.183 173.670 174.700 0.253 0.000 0.995 304 T CA -0.267 61.955 62.100 0.203 0.000 1.092 304 T CB 0.912 69.885 68.868 0.174 0.000 0.954 304 T HN 0.767 nan 8.240 nan 0.000 0.506 305 Q N 1.841 121.729 119.800 0.147 0.000 2.476 305 Q HA 0.418 4.758 4.340 0.001 0.000 0.236 305 Q C 0.140 176.193 176.000 0.088 0.000 0.844 305 Q CA -0.287 55.612 55.803 0.160 0.000 0.972 305 Q CB 0.582 29.478 28.738 0.263 0.000 1.498 305 Q HN 0.979 nan 8.270 nan 0.000 0.454 306 G N 2.414 111.259 108.800 0.075 0.000 2.395 306 G HA2 -0.128 3.833 3.960 0.001 0.000 0.300 306 G HA3 -0.128 3.833 3.960 0.001 0.000 0.300 306 G C 0.824 175.747 174.900 0.038 0.000 0.998 306 G CA 0.919 46.050 45.100 0.051 0.000 1.046 306 G HN 1.940 nan 8.290 nan 0.000 0.513 307 G N -1.509 107.314 108.800 0.039 0.000 2.148 307 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 307 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 307 G C 0.061 174.973 174.900 0.020 0.000 0.981 307 G CA 0.483 45.601 45.100 0.029 0.000 0.670 307 G HN 1.084 nan 8.290 nan 0.000 0.528 308 N N -0.578 118.130 118.700 0.013 0.000 2.238 308 N HA 0.673 5.413 4.740 0.001 0.000 0.302 308 N C -0.420 175.060 175.510 -0.049 0.000 1.072 308 N CA -0.578 52.461 53.050 -0.019 0.000 0.792 308 N CB 2.255 40.720 38.487 -0.037 0.000 1.425 308 N HN 0.207 nan 8.380 nan 0.000 0.478 312 Q N 0.849 120.569 119.800 -0.133 0.000 2.418 312 Q HA 0.580 4.921 4.340 0.001 0.000 0.240 312 Q C -0.860 175.165 176.000 0.043 0.000 0.859 312 Q CA -0.499 55.324 55.803 0.034 0.000 0.916 312 Q CB 1.660 30.510 28.738 0.186 0.000 1.448 312 Q HN 1.456 nan 8.270 nan 0.000 0.439 313 A N 2.919 125.758 122.820 0.033 0.000 2.462 313 A HA 0.165 4.486 4.320 0.001 0.000 0.243 313 A C 0.753 178.401 177.584 0.106 0.000 1.076 313 A CA 0.060 52.146 52.037 0.081 0.000 0.773 313 A CB 0.495 19.530 19.000 0.057 0.000 1.010 313 A HN 1.002 nan 8.150 nan 0.000 0.493 314 R N 1.416 122.018 120.500 0.170 0.000 2.303 314 R HA -0.147 4.193 4.340 0.001 0.000 0.225 314 R C 1.725 178.072 176.300 0.078 0.000 1.114 314 R CA 1.728 57.920 56.100 0.152 0.000 1.007 314 R CB -0.263 30.157 30.300 0.200 0.000 0.861 314 R HN 0.860 nan 8.270 nan 0.000 0.471 315 G N -0.515 108.324 108.800 0.066 0.000 2.510 315 G HA2 -0.077 3.883 3.960 0.001 0.000 0.212 315 G HA3 -0.077 3.883 3.960 0.001 0.000 0.212 315 G C 0.110 175.029 174.900 0.030 0.000 1.151 315 G CA -0.198 44.926 45.100 0.041 0.000 0.817 315 G HN 0.244 nan 8.290 nan 0.000 0.534 316 D N -0.016 120.403 120.400 0.033 0.000 2.341 316 D HA 0.088 4.728 4.640 0.001 0.000 0.235 316 D C 1.195 177.507 176.300 0.020 0.000 1.265 316 D CA 0.276 54.291 54.000 0.025 0.000 0.888 316 D CB 1.698 42.514 40.800 0.027 0.000 1.192 316 D HN 0.010 nan 8.370 nan 0.000 0.462 317 V N -0.404 119.521 119.914 0.017 0.000 3.477 317 V HA 0.290 4.410 4.120 0.001 0.000 0.297 317 V C 1.003 177.107 176.094 0.017 0.000 1.433 317 V CA 0.675 62.982 62.300 0.012 0.000 1.052 317 V CB 0.437 32.265 31.823 0.009 0.000 0.895 317 V HN 0.675 nan 8.190 nan 0.000 0.438 318 A N -0.857 121.980 122.820 0.029 0.000 1.827 318 A HA 0.660 4.981 4.320 0.001 0.000 0.196 318 A C 1.168 178.799 177.584 0.079 0.000 1.833 318 A CA 0.938 53.002 52.037 0.045 0.000 1.363 318 A CB 0.352 19.373 19.000 0.036 0.000 1.439 318 A HN 1.342 nan 8.150 nan 0.000 0.391 319 G N -1.553 107.283 108.800 0.060 0.000 2.681 319 G HA2 0.413 4.373 3.960 0.001 0.000 0.220 319 G HA3 0.413 4.373 3.960 0.001 0.000 0.220 319 G C 0.520 175.437 174.900 0.029 0.000 1.353 319 G CA 0.193 45.328 45.100 0.059 0.000 0.872 319 G HN 2.131 nan 8.290 nan 0.000 0.557 320 G N -2.127 106.663 108.800 -0.017 0.000 2.588 320 G HA2 0.692 4.652 3.960 0.001 0.000 0.281 320 G HA3 0.692 4.652 3.960 0.001 0.000 0.281 320 G C -0.707 174.133 174.900 -0.099 0.000 1.223 320 G CA -0.283 44.793 45.100 -0.039 0.000 0.871 320 G HN 1.274 nan 8.290 nan 0.000 0.492 321 L N 0.459 121.635 121.223 -0.079 0.000 2.379 321 L HA 0.778 5.119 4.340 0.001 0.000 0.269 321 L C 0.596 177.414 176.870 -0.087 0.000 1.084 321 L CA -0.666 54.120 54.840 -0.089 0.000 0.802 321 L CB 1.354 43.381 42.059 -0.053 0.000 1.175 321 L HN 0.800 nan 8.230 nan 0.000 0.448 325 I N 0.550 121.128 120.570 0.013 0.000 2.913 325 I HA 0.315 4.485 4.170 0.001 0.000 0.302 325 I C -0.909 175.223 176.117 0.025 0.000 1.246 325 I CA -0.648 60.667 61.300 0.026 0.000 1.010 325 I CB 2.224 40.249 38.000 0.041 0.000 1.259 325 I HN 0.499 nan 8.210 nan 0.000 0.434 326 D N 4.637 125.054 120.400 0.029 0.000 2.737 326 D HA -0.189 4.452 4.640 0.001 0.000 0.238 326 D C -0.306 176.004 176.300 0.017 0.000 1.157 326 D CA 1.371 55.385 54.000 0.023 0.000 0.694 326 D CB -0.436 40.378 40.800 0.024 0.000 1.021 326 D HN 0.940 nan 8.370 nan 0.000 0.420 327 N N -0.898 117.811 118.700 0.015 0.000 3.361 327 N HA -0.074 4.667 4.740 0.001 0.000 0.153 327 N C -0.134 175.381 175.510 0.009 0.000 1.094 327 N CA 0.284 53.340 53.050 0.011 0.000 2.730 327 N CB -1.324 37.169 38.487 0.009 0.000 1.175 327 N HN 0.317 nan 8.380 nan 0.000 0.776 328 C N 0.113 119.421 119.300 0.012 0.000 3.108 328 C HA 0.976 5.436 4.460 0.001 0.000 0.321 328 C C 0.363 175.362 174.990 0.015 0.000 1.357 328 C CA -0.533 58.491 59.018 0.011 0.000 1.562 328 C CB 1.293 29.039 27.740 0.010 0.000 2.003 328 C HN 0.400 nan 8.230 nan 0.000 0.460 329 S N 0.428 116.136 115.700 0.014 0.000 2.472 329 S HA 0.879 5.349 4.470 0.001 0.000 0.303 329 S C -0.682 173.935 174.600 0.027 0.000 1.099 329 S CA -0.397 57.814 58.200 0.018 0.000 1.077 329 S CB 1.115 64.323 63.200 0.014 0.000 1.031 329 S HN 1.138 nan 8.310 nan 0.000 0.487 333 V N 1.792 121.838 119.914 0.221 0.000 2.966 333 V HA 0.576 4.696 4.120 0.001 0.000 0.317 333 V C -0.181 175.969 176.094 0.093 0.000 1.070 333 V CA -0.434 61.934 62.300 0.114 0.000 1.008 333 V CB 1.975 33.833 31.823 0.058 0.000 1.070 333 V HN 0.875 nan 8.190 nan 0.000 0.457 334 D N 1.794 122.221 120.400 0.046 0.000 2.434 334 D HA 0.195 4.836 4.640 0.001 0.000 0.275 334 D C -0.825 175.477 176.300 0.003 0.000 1.172 334 D CA -0.140 53.873 54.000 0.022 0.000 0.916 334 D CB 1.108 41.917 40.800 0.014 0.000 1.041 334 D HN 0.581 nan 8.370 nan 0.000 0.501 335 C N 3.591 122.890 119.300 -0.003 0.000 2.401 335 C HA 0.337 4.798 4.460 0.001 0.000 0.365 335 C C 1.136 176.112 174.990 -0.022 0.000 1.250 335 C CA 0.161 59.169 59.018 -0.016 0.000 2.131 335 C CB -0.460 27.264 27.740 -0.027 0.000 2.445 335 C HN 0.824 nan 8.230 nan 0.000 0.550 336 E N 1.954 122.141 120.200 -0.022 0.000 3.548 336 E HA -0.339 4.011 4.350 0.001 0.000 0.311 336 E C -0.333 176.250 176.600 -0.029 0.000 1.526 336 E CA 1.653 58.038 56.400 -0.024 0.000 2.079 336 E CB -0.558 29.127 29.700 -0.025 0.000 1.934 336 E HN 0.882 nan 8.360 nan 0.000 0.458 337 D N 0.402 120.780 120.400 -0.036 0.000 2.559 337 D HA 0.139 4.779 4.640 0.001 0.000 0.234 337 D C -0.630 175.629 176.300 -0.068 0.000 1.226 337 D CA 0.061 54.034 54.000 -0.046 0.000 0.830 337 D CB 0.243 41.020 40.800 -0.040 0.000 1.028 337 D HN 0.128 nan 8.370 nan 0.000 0.492 338 R N 0.784 121.243 120.500 -0.069 0.000 2.308 338 R HA 0.422 4.763 4.340 0.001 0.000 0.305 338 R C 0.317 176.526 176.300 -0.152 0.000 1.053 338 R CA -0.487 55.554 56.100 -0.097 0.000 0.957 338 R CB 1.276 31.541 30.300 -0.058 0.000 1.022 338 R HN 0.047 nan 8.270 nan 0.000 0.461 339 R N 1.854 122.178 120.500 -0.293 0.000 2.679 339 R HA 0.041 4.382 4.340 0.001 0.000 0.269 339 R C -0.167 175.858 176.300 -0.458 0.000 1.076 339 R CA -0.175 55.597 56.100 -0.547 0.000 1.160 339 R CB 0.308 29.952 30.300 -1.094 0.000 1.054 339 R HN 0.714 nan 8.270 nan 0.000 0.507 340 Y N -2.636 117.574 120.300 -0.150 0.000 3.389 340 Y HA -0.311 4.239 4.550 0.001 0.000 0.213 340 Y C -0.100 175.852 175.900 0.087 0.000 1.272 340 Y CA -0.740 57.211 58.100 -0.249 0.000 1.444 340 Y CB -2.361 36.055 38.460 -0.072 0.000 1.445 340 Y HN 0.479 nan 8.280 nan 0.000 0.583 341 C N 1.104 120.533 119.300 0.215 0.000 2.335 341 C HA 0.860 5.321 4.460 0.001 0.000 0.363 341 C C 0.340 175.653 174.990 0.539 0.000 1.198 341 C CA -0.438 58.768 59.018 0.312 0.000 2.279 341 C CB 0.742 28.544 27.740 0.104 0.000 2.334 341 C HN 0.495 nan 8.230 nan 0.000 0.559 342 F N -0.486 119.521 119.950 0.096 0.000 2.741 342 F HA 0.650 5.178 4.527 0.001 0.000 0.311 342 F C -1.193 174.580 175.800 -0.045 0.000 1.149 342 F CA -0.872 57.159 58.000 0.051 0.000 0.930 342 F CB 1.409 40.399 39.000 -0.016 0.000 1.312 342 F HN 0.529 nan 8.300 nan 0.000 0.450 343 Q N 2.989 122.741 119.800 -0.080 0.000 2.309 343 Q HA 0.657 4.997 4.340 0.001 0.000 0.273 343 Q C -1.524 174.432 176.000 -0.073 0.000 1.040 343 Q CA -0.934 54.748 55.803 -0.201 0.000 0.834 343 Q CB 3.154 31.820 28.738 -0.120 0.000 1.345 343 Q HN 0.848 nan 8.270 nan 0.000 0.414 344 I N -0.789 119.713 120.570 -0.113 0.000 2.982 344 I HA 0.897 5.068 4.170 0.001 0.000 0.312 344 I C -0.530 175.561 176.117 -0.043 0.000 1.041 344 I CA -0.621 60.658 61.300 -0.035 0.000 1.053 344 I CB 2.407 40.397 38.000 -0.017 0.000 1.248 344 I HN 0.631 nan 8.210 nan 0.000 0.471 345 T N 0.892 115.434 114.554 -0.019 0.000 2.775 345 T HA 0.472 4.823 4.350 0.001 0.000 0.320 345 T C -1.115 173.580 174.700 -0.008 0.000 1.597 345 T CA -0.405 61.684 62.100 -0.019 0.000 1.022 345 T CB 1.461 70.318 68.868 -0.018 0.000 1.485 345 T HN 0.872 nan 8.240 nan 0.000 0.494 353 S N 0.943 116.564 115.700 -0.131 0.000 2.598 353 S HA 0.358 4.828 4.470 0.001 0.000 0.256 353 S C 0.523 174.994 174.600 -0.214 0.000 1.350 353 S CA -0.480 57.641 58.200 -0.133 0.000 0.984 353 S CB -0.126 63.016 63.200 -0.098 0.000 0.930 353 S HN 0.618 nan 8.310 nan 0.000 0.577 354 I N 1.991 122.449 120.570 -0.187 0.000 2.533 354 I HA 0.154 4.324 4.170 0.001 0.000 0.284 354 I C -0.008 175.910 176.117 -0.332 0.000 1.109 354 I CA 0.361 61.520 61.300 -0.235 0.000 1.412 354 I CB -0.682 37.238 38.000 -0.133 0.000 1.396 354 I HN 0.402 nan 8.210 nan 0.000 0.543 355 L N 6.455 127.321 121.223 -0.594 0.000 2.317 355 L HA 0.458 4.799 4.340 0.001 0.000 0.281 355 L C 0.085 176.767 176.870 -0.313 0.000 1.024 355 L CA -0.562 53.849 54.840 -0.714 0.000 0.810 355 L CB 1.546 42.734 42.059 -1.452 0.000 1.240 355 L HN 0.565 nan 8.230 nan 0.000 0.427 356 Q N 2.494 122.264 119.800 -0.050 0.000 2.341 356 Q HA 0.635 4.976 4.340 0.001 0.000 0.268 356 Q C -0.736 175.428 176.000 0.272 0.000 1.013 356 Q CA -0.516 55.395 55.803 0.180 0.000 0.798 356 Q CB 2.063 30.859 28.738 0.096 0.000 1.253 356 Q HN 0.802 nan 8.270 nan 0.000 0.457 357 A N 3.046 126.119 122.820 0.422 0.000 2.260 357 A HA 0.167 4.487 4.320 0.001 0.000 0.278 357 A C 0.586 178.388 177.584 0.363 0.000 1.269 357 A CA 0.240 52.499 52.037 0.370 0.000 0.824 357 A CB 0.250 19.466 19.000 0.360 0.000 1.238 357 A HN 0.965 nan 8.150 nan 0.000 0.507 358 E N -1.330 119.044 120.200 0.291 0.000 2.473 358 E HA 0.249 4.600 4.350 0.001 0.000 0.204 358 E C 0.124 176.842 176.600 0.197 0.000 0.994 358 E CA 0.558 57.124 56.400 0.278 0.000 0.945 358 E CB 0.155 29.974 29.700 0.199 0.000 0.990 358 E HN 0.609 nan 8.360 nan 0.000 0.493 359 S N -0.896 114.696 115.700 -0.179 0.000 2.636 359 S HA 0.315 4.786 4.470 0.001 0.000 0.268 359 S C 0.190 174.249 174.600 -0.903 0.000 1.159 359 S CA -0.983 56.821 58.200 -0.660 0.000 0.815 359 S CB 1.763 64.836 63.200 -0.211 0.000 1.130 359 S HN -0.035 nan 8.310 nan 0.000 0.471 360 K N 1.045 120.982 120.400 -0.772 0.000 1.978 360 K HA -0.133 4.187 4.320 0.001 0.000 0.214 360 K C 2.098 178.586 176.600 -0.188 0.000 1.049 360 K CA 1.723 57.761 56.287 -0.414 0.000 0.939 360 K CB -0.484 31.897 32.500 -0.198 0.000 0.721 360 K HN 0.686 nan 8.250 nan 0.000 0.441 361 K N 1.281 121.597 120.400 -0.140 0.000 2.077 361 K HA -0.291 4.030 4.320 0.001 0.000 0.213 361 K C 1.871 178.422 176.600 -0.082 0.000 1.051 361 K CA 2.418 58.657 56.287 -0.082 0.000 0.929 361 K CB -0.245 32.222 32.500 -0.056 0.000 0.715 361 K HN 0.053 nan 8.250 nan 0.000 0.451 362 D N -0.273 120.079 120.400 -0.079 0.000 2.097 362 D HA -0.212 4.428 4.640 0.001 0.000 0.195 362 D C 1.981 178.299 176.300 0.030 0.000 0.989 362 D CA 1.247 55.230 54.000 -0.029 0.000 0.827 362 D CB -0.200 40.630 40.800 0.049 0.000 0.966 362 D HN 0.380 nan 8.370 nan 0.000 0.456 363 H N -0.000 119.011 119.070 -0.098 0.000 2.387 363 H HA -0.136 4.420 4.556 0.001 0.000 0.299 363 H C 1.911 177.145 175.328 -0.158 0.000 1.099 363 H CA 1.836 57.809 56.048 -0.126 0.000 1.315 363 H CB 0.190 29.879 29.762 -0.122 0.000 1.380 363 H HN 0.272 nan 8.280 nan 0.000 0.513 364 E N 0.508 120.654 120.200 -0.091 0.000 2.046 364 E HA -0.114 4.237 4.350 0.001 0.000 0.190 364 E C 2.241 178.747 176.600 -0.156 0.000 0.982 364 E CA 1.012 57.337 56.400 -0.125 0.000 0.800 364 E CB 0.073 29.744 29.700 -0.048 0.000 0.756 364 E HN 0.549 nan 8.360 nan 0.000 0.449 365 E N -0.451 119.653 120.200 -0.159 0.000 2.118 365 E HA -0.215 4.135 4.350 0.001 0.000 0.195 365 E C 1.707 178.163 176.600 -0.240 0.000 0.992 365 E CA 1.215 57.489 56.400 -0.210 0.000 0.804 365 E CB -0.205 29.334 29.700 -0.268 0.000 0.741 365 E HN 0.438 nan 8.360 nan 0.000 0.458 366 W N 0.964 122.091 121.300 -0.287 0.000 2.352 366 W HA -0.123 4.537 4.660 0.001 0.000 0.322 366 W C 2.251 178.583 176.519 -0.311 0.000 1.208 366 W CA 0.502 57.649 57.345 -0.330 0.000 1.286 366 W CB -0.379 28.728 29.460 -0.588 0.000 1.167 366 W HN -0.014 nan 8.180 nan 0.000 0.469 367 I N -0.598 119.862 120.570 -0.183 0.000 2.145 367 I HA -0.433 3.738 4.170 0.001 0.000 0.244 367 I C 2.249 178.332 176.117 -0.056 0.000 1.075 367 I CA 1.454 62.666 61.300 -0.146 0.000 1.332 367 I CB -0.771 37.086 38.000 -0.238 0.000 1.033 367 I HN 0.146 nan 8.210 nan 0.000 0.410 368 C N 0.052 119.307 119.300 -0.075 0.000 2.440 368 C HA -0.125 4.335 4.460 0.001 0.000 0.278 368 C C 2.990 177.960 174.990 -0.034 0.000 1.295 368 C CA 1.470 60.457 59.018 -0.051 0.000 1.738 368 C CB -0.999 26.702 27.740 -0.065 0.000 1.987 368 C HN 0.533 nan 8.230 nan 0.000 0.492 369 T N 1.192 115.721 114.554 -0.042 0.000 2.777 369 T HA -0.046 4.304 4.350 0.001 0.000 0.266 369 T C 1.672 176.389 174.700 0.028 0.000 1.040 369 T CA 1.169 63.252 62.100 -0.029 0.000 1.141 369 T CB -0.246 68.570 68.868 -0.085 0.000 0.868 369 T HN 0.454 nan 8.240 nan 0.000 0.444 370 I N 1.640 122.257 120.570 0.079 0.000 2.264 370 I HA -0.231 3.940 4.170 0.001 0.000 0.248 370 I C 2.291 178.440 176.117 0.053 0.000 1.111 370 I CA 1.350 62.709 61.300 0.098 0.000 1.382 370 I CB -0.495 37.588 38.000 0.138 0.000 1.060 370 I HN 0.365 nan 8.210 nan 0.000 0.418 371 N N 0.317 119.036 118.700 0.032 0.000 2.106 371 N HA -0.098 4.642 4.740 0.001 0.000 0.188 371 N C 0.779 176.298 175.510 0.014 0.000 1.029 371 N CA 0.369 53.430 53.050 0.019 0.000 0.848 371 N CB -0.040 38.451 38.487 0.007 0.000 1.007 371 N HN 0.295 nan 8.380 nan 0.000 0.423 372 N N 0.000 118.705 118.700 0.008 0.000 1.763 372 N HA 0.000 4.740 4.740 0.001 0.000 0.220 372 N CA 0.000 53.053 53.050 0.004 0.000 0.885 372 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 372 N HN 0.000 nan 8.380 nan 0.000 0.667