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 3o8h_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADMALQTLA ENPADTDREN MWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF MQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLMNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGEN 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.929 174.900 0.048 0.000 0.946 22 G CA 0.000 45.183 45.100 0.138 0.000 0.502 23 D N 0.899 121.315 120.400 0.026 0.000 2.194 23 D HA 0.048 4.688 4.640 -0.000 0.000 0.204 23 D C 1.702 177.962 176.300 -0.067 0.000 0.964 23 D CA 1.323 55.310 54.000 -0.021 0.000 0.846 23 D CB 0.102 40.905 40.800 0.006 0.000 0.962 23 D HN 0.236 nan 8.370 nan 0.000 0.490 24 D N -0.440 119.932 120.400 -0.046 0.000 2.158 24 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 24 D C 2.003 178.246 176.300 -0.095 0.000 0.995 24 D CA 0.905 54.876 54.000 -0.049 0.000 0.846 24 D CB 0.055 40.842 40.800 -0.023 0.000 0.941 24 D HN 0.146 nan 8.370 nan 0.000 0.456 25 R N 0.061 120.456 120.500 -0.176 0.000 2.073 25 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 25 R C 2.184 178.234 176.300 -0.416 0.000 1.120 25 R CA 0.980 56.903 56.100 -0.294 0.000 0.967 25 R CB -0.094 29.972 30.300 -0.390 0.000 0.862 25 R HN 0.225 nan 8.270 nan 0.000 0.436 26 E N 0.712 120.580 120.200 -0.553 0.000 2.051 26 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 26 E C 1.799 178.386 176.600 -0.022 0.000 0.991 26 E CA 1.093 57.332 56.400 -0.269 0.000 0.799 26 E CB 0.023 29.599 29.700 -0.207 0.000 0.748 26 E HN 0.254 nan 8.360 nan 0.000 0.449 27 L N 0.235 121.427 121.223 -0.051 0.000 2.093 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 27 L C 2.639 179.501 176.870 -0.014 0.000 1.085 27 L CA 0.918 55.751 54.840 -0.012 0.000 0.755 27 L CB -0.425 41.624 42.059 -0.017 0.000 0.904 27 L HN 0.206 nan 8.230 nan 0.000 0.435 28 A N 0.294 123.095 122.820 -0.032 0.000 1.933 28 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 28 A C 2.216 179.800 177.584 -0.000 0.000 1.175 28 A CA 1.483 53.509 52.037 -0.017 0.000 0.628 28 A CB -0.613 18.375 19.000 -0.020 0.000 0.814 28 A HN 0.366 nan 8.150 nan 0.000 0.444 29 I N -0.555 120.022 120.570 0.012 0.000 2.252 29 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 29 I C 2.383 178.482 176.117 -0.029 0.000 1.102 29 I CA 1.011 62.335 61.300 0.039 0.000 1.385 29 I CB -0.332 37.733 38.000 0.108 0.000 1.064 29 I HN 0.299 nan 8.210 nan 0.000 0.414 30 L N 0.567 121.769 121.223 -0.035 0.000 1.994 30 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 30 L C 2.896 179.747 176.870 -0.032 0.000 1.071 30 L CA 1.515 56.321 54.840 -0.056 0.000 0.745 30 L CB -0.792 41.263 42.059 -0.006 0.000 0.892 30 L HN 0.235 nan 8.230 nan 0.000 0.431 31 A N -0.450 122.361 122.820 -0.014 0.000 1.908 31 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 31 A C 2.363 179.940 177.584 -0.012 0.000 1.181 31 A CA 2.482 54.514 52.037 -0.009 0.000 0.627 31 A CB -1.015 17.981 19.000 -0.006 0.000 0.818 31 A HN 0.421 nan 8.150 nan 0.000 0.445 32 T N 0.316 114.862 114.554 -0.013 0.000 2.652 32 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 32 T C 2.258 176.944 174.700 -0.023 0.000 1.039 32 T CA 1.837 63.928 62.100 -0.014 0.000 1.153 32 T CB -0.567 68.297 68.868 -0.007 0.000 0.863 32 T HN 0.633 nan 8.240 nan 0.000 0.428 33 A N 1.245 124.045 122.820 -0.033 0.000 1.883 33 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 33 A C 2.206 179.774 177.584 -0.027 0.000 1.186 33 A CA 2.181 54.193 52.037 -0.042 0.000 0.624 33 A CB -0.747 18.210 19.000 -0.073 0.000 0.822 33 A HN 0.633 nan 8.150 nan 0.000 0.444 34 E N -0.223 119.966 120.200 -0.018 0.000 2.051 34 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 34 E C 1.870 178.466 176.600 -0.006 0.000 0.991 34 E CA 1.371 57.771 56.400 0.000 0.000 0.799 34 E CB -0.135 29.578 29.700 0.022 0.000 0.748 34 E HN 0.575 nan 8.360 nan 0.000 0.449 35 N N 0.567 119.260 118.700 -0.012 0.000 2.036 35 N HA -0.189 4.551 4.740 -0.000 0.000 0.195 35 N C 1.937 177.435 175.510 -0.019 0.000 1.037 35 N CA 1.165 54.204 53.050 -0.018 0.000 0.855 35 N CB -0.400 38.076 38.487 -0.018 0.000 1.033 35 N HN 0.241 nan 8.380 nan 0.000 0.423 36 L N 0.442 121.653 121.223 -0.020 0.000 2.141 36 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 36 L C 2.007 178.866 176.870 -0.018 0.000 1.094 36 L CA 0.517 55.344 54.840 -0.021 0.000 0.763 36 L CB -0.301 41.742 42.059 -0.027 0.000 0.908 36 L HN 0.140 nan 8.230 nan 0.000 0.437 37 L N -0.575 120.640 121.223 -0.014 0.000 2.376 37 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 37 L C 2.514 179.379 176.870 -0.008 0.000 1.133 37 L CA 0.450 55.286 54.840 -0.007 0.000 0.816 37 L CB -0.359 41.700 42.059 0.001 0.000 0.933 37 L HN 0.272 nan 8.230 nan 0.000 0.449 38 E N 0.219 120.410 120.200 -0.015 0.000 2.110 38 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 38 E C 1.014 177.602 176.600 -0.019 0.000 0.988 38 E CA 1.327 57.714 56.400 -0.022 0.000 0.804 38 E CB -0.034 29.649 29.700 -0.030 0.000 0.745 38 E HN 0.533 nan 8.360 nan 0.000 0.458 39 D N -0.430 119.961 120.400 -0.016 0.000 2.423 39 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 39 D C 0.531 176.825 176.300 -0.010 0.000 1.060 39 D CA 0.286 54.278 54.000 -0.014 0.000 0.872 39 D CB 0.596 41.386 40.800 -0.016 0.000 1.012 39 D HN 0.148 nan 8.370 nan 0.000 0.503 40 R N -0.485 120.010 120.500 -0.009 0.000 2.710 40 R HA 0.579 4.919 4.340 -0.000 0.000 0.270 40 R C -3.198 173.101 176.300 -0.001 0.000 1.021 40 R CA -1.639 54.458 56.100 -0.005 0.000 0.889 40 R CB 0.661 30.956 30.300 -0.008 0.000 1.243 40 R HN -0.303 nan 8.270 nan 0.000 0.464 41 P HA 0.046 nan 4.420 nan 0.000 0.272 41 P C 0.607 177.908 177.300 0.002 0.000 1.240 41 P CA -0.657 62.449 63.100 0.009 0.000 0.791 41 P CB 0.537 32.244 31.700 0.012 0.000 0.978 42 L N 2.175 123.401 121.223 0.005 0.000 2.043 42 L HA -0.234 4.105 4.340 -0.000 0.000 0.212 42 L C 2.203 179.072 176.870 -0.003 0.000 1.075 42 L CA 2.396 57.236 54.840 -0.000 0.000 0.752 42 L CB -1.588 40.475 42.059 0.006 0.000 0.891 42 L HN 0.457 nan 8.230 nan 0.000 0.432 43 A N -1.121 121.701 122.820 0.003 0.000 1.940 43 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 43 A C 1.790 179.372 177.584 -0.003 0.000 1.176 43 A CA 2.053 54.091 52.037 0.003 0.000 0.631 43 A CB -0.736 18.268 19.000 0.007 0.000 0.814 43 A HN 0.523 nan 8.150 nan 0.000 0.446 44 D N -0.820 119.577 120.400 -0.006 0.000 2.340 44 D HA 0.210 4.850 4.640 -0.000 0.000 0.220 44 D C 0.005 176.293 176.300 -0.019 0.000 1.039 44 D CA 0.301 54.295 54.000 -0.010 0.000 0.866 44 D CB 0.027 40.823 40.800 -0.007 0.000 0.913 44 D HN 0.460 nan 8.370 nan 0.000 0.523 45 I N 0.812 121.366 120.570 -0.026 0.000 2.378 45 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 45 I C 0.341 176.422 176.117 -0.060 0.000 0.992 45 I CA -0.743 60.531 61.300 -0.043 0.000 1.154 45 I CB 1.674 39.647 38.000 -0.044 0.000 1.315 45 I HN -0.189 nan 8.210 nan 0.000 0.448 46 S N 4.414 120.068 115.700 -0.078 0.000 2.654 46 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 46 S C 0.979 175.459 174.600 -0.200 0.000 1.180 46 S CA -0.841 57.297 58.200 -0.103 0.000 1.021 46 S CB 2.044 65.199 63.200 -0.075 0.000 1.018 46 S HN 0.369 nan 8.310 nan 0.000 0.532 47 V N 1.356 121.099 119.914 -0.285 0.000 2.380 47 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 47 V C 2.342 178.139 176.094 -0.495 0.000 1.063 47 V CA 2.305 64.228 62.300 -0.628 0.000 1.055 47 V CB -0.850 30.559 31.823 -0.690 0.000 0.657 47 V HN 0.929 nan 8.190 nan 0.000 0.455 48 D N -0.250 120.002 120.400 -0.246 0.000 2.104 48 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 48 D C 1.919 178.146 176.300 -0.122 0.000 0.994 48 D CA 1.518 55.433 54.000 -0.143 0.000 0.830 48 D CB -0.163 40.594 40.800 -0.072 0.000 0.959 48 D HN 0.462 nan 8.370 nan 0.000 0.452 49 D N 0.430 120.758 120.400 -0.119 0.000 2.104 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 49 D C 2.420 178.664 176.300 -0.092 0.000 0.994 49 D CA 0.512 54.460 54.000 -0.087 0.000 0.830 49 D CB -0.321 40.433 40.800 -0.077 0.000 0.959 49 D HN 0.281 nan 8.370 nan 0.000 0.452 50 L N 0.702 121.833 121.223 -0.152 0.000 2.027 50 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 50 L C 2.659 179.507 176.870 -0.036 0.000 1.074 50 L CA 1.127 55.901 54.840 -0.110 0.000 0.745 50 L CB -0.475 41.478 42.059 -0.178 0.000 0.898 50 L HN -0.033 nan 8.230 nan 0.000 0.433 51 A N 0.285 123.047 122.820 -0.096 0.000 1.883 51 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 51 A C 2.300 179.900 177.584 0.026 0.000 1.186 51 A CA 2.170 54.224 52.037 0.028 0.000 0.624 51 A CB -0.466 18.532 19.000 -0.003 0.000 0.822 51 A HN 0.260 nan 8.150 nan 0.000 0.444 52 K N -0.286 120.106 120.400 -0.012 0.000 2.009 52 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 52 K C 1.927 178.529 176.600 0.005 0.000 1.049 52 K CA 1.981 58.267 56.287 -0.002 0.000 0.929 52 K CB -0.962 31.529 32.500 -0.016 0.000 0.714 52 K HN 0.324 nan 8.250 nan 0.000 0.440 53 G N -0.634 108.164 108.800 -0.003 0.000 2.448 53 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 53 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 53 G C 1.428 176.335 174.900 0.011 0.000 1.127 53 G CA 0.826 45.926 45.100 -0.000 0.000 0.766 53 G HN 0.446 nan 8.290 nan 0.000 0.552 54 A N -0.276 122.561 122.820 0.028 0.000 2.218 54 A HA 0.475 4.795 4.320 -0.000 0.000 0.209 54 A C 1.913 179.520 177.584 0.039 0.000 1.168 54 A CA 1.205 53.265 52.037 0.038 0.000 0.804 54 A CB -0.402 18.640 19.000 0.071 0.000 0.834 54 A HN 1.565 nan 8.150 nan 0.000 0.482 55 G N -0.016 108.807 108.800 0.037 0.000 2.225 55 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 55 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 55 G C 0.035 174.968 174.900 0.055 0.000 1.060 55 G CA 0.589 45.711 45.100 0.036 0.000 0.833 55 G HN 1.466 nan 8.290 nan 0.000 0.498 56 I N -3.086 117.530 120.570 0.077 0.000 3.074 56 I HA 0.858 5.028 4.170 -0.000 0.000 0.310 56 I C 0.451 176.634 176.117 0.110 0.000 1.153 56 I CA -0.807 60.559 61.300 0.110 0.000 0.993 56 I CB 1.929 40.032 38.000 0.172 0.000 1.237 56 I HN 0.352 nan 8.210 nan 0.000 0.443 57 S N 2.456 118.228 115.700 0.119 0.000 2.593 57 S HA 0.344 4.814 4.470 -0.000 0.000 0.269 57 S C 0.908 175.607 174.600 0.166 0.000 1.334 57 S CA -0.389 57.881 58.200 0.118 0.000 1.015 57 S CB 1.459 64.723 63.200 0.107 0.000 0.912 57 S HN 0.844 nan 8.310 nan 0.000 0.541 58 R N 1.319 121.905 120.500 0.143 0.000 2.083 58 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 58 R C -0.584 175.934 176.300 0.363 0.000 1.137 58 R CA 1.850 58.059 56.100 0.181 0.000 0.951 58 R CB -1.413 28.979 30.300 0.153 0.000 0.851 58 R HN 0.677 nan 8.270 nan 0.000 0.434 59 P HA -0.084 nan 4.420 nan 0.000 0.220 59 P C 0.870 178.370 177.300 0.332 0.000 1.148 59 P CA 1.415 64.736 63.100 0.367 0.000 0.803 59 P CB -0.044 31.779 31.700 0.205 0.000 0.782 60 T N -0.114 114.597 114.554 0.261 0.000 2.746 60 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 60 T C 1.433 176.357 174.700 0.373 0.000 1.039 60 T CA 1.060 63.310 62.100 0.251 0.000 1.142 60 T CB -1.032 67.966 68.868 0.217 0.000 0.866 60 T HN 0.034 nan 8.240 nan 0.000 0.444 61 F N 1.184 121.265 119.950 0.218 0.000 2.091 61 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 61 F C 1.827 177.715 175.800 0.147 0.000 1.103 61 F CA 1.337 59.440 58.000 0.171 0.000 1.228 61 F CB -0.536 38.416 39.000 -0.080 0.000 0.984 61 F HN 0.170 nan 8.300 nan 0.000 0.477 62 Y N -1.033 119.487 120.300 0.367 0.000 2.497 62 Y HA -0.151 4.399 4.550 -0.000 0.000 0.292 62 Y C 2.149 178.070 175.900 0.036 0.000 1.137 62 Y CA 1.260 59.484 58.100 0.206 0.000 1.285 62 Y CB -1.030 37.585 38.460 0.259 0.000 0.991 62 Y HN 0.276 nan 8.280 nan 0.000 0.556 63 F N -1.177 118.760 119.950 -0.021 0.000 2.186 63 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 63 F C 1.562 177.094 175.800 -0.446 0.000 1.090 63 F CA 1.526 59.367 58.000 -0.265 0.000 1.307 63 F CB -0.312 38.425 39.000 -0.439 0.000 1.019 63 F HN 0.013 nan 8.300 nan 0.000 0.489 64 Y N -1.584 118.577 120.300 -0.232 0.000 2.314 64 Y HA 0.118 4.668 4.550 -0.000 0.000 0.294 64 Y C -0.042 175.300 175.900 -0.931 0.000 1.119 64 Y CA 0.375 58.141 58.100 -0.557 0.000 1.179 64 Y CB 0.083 38.347 38.460 -0.326 0.000 1.025 64 Y HN -0.190 nan 8.280 nan 0.000 0.541 65 F N -0.710 118.995 119.950 -0.407 0.000 2.581 65 F HA 0.330 4.857 4.527 -0.000 0.000 0.311 65 F C -2.000 173.693 175.800 -0.179 0.000 1.113 65 F CA -2.521 55.260 58.000 -0.365 0.000 0.935 65 F CB 1.740 40.428 39.000 -0.521 0.000 1.232 65 F HN -0.330 nan 8.300 nan 0.000 0.445 66 P HA 0.002 nan 4.420 nan 0.000 0.229 66 P C -0.299 177.257 177.300 0.427 0.000 1.160 66 P CA 0.809 64.079 63.100 0.284 0.000 0.777 66 P CB 0.411 32.208 31.700 0.160 0.000 0.814 67 S N -1.780 114.159 115.700 0.399 0.000 2.615 67 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 67 S C 0.749 175.571 174.600 0.370 0.000 1.146 67 S CA -0.826 57.611 58.200 0.397 0.000 0.818 67 S CB 1.345 64.695 63.200 0.251 0.000 1.111 67 S HN 0.013 nan 8.310 nan 0.000 0.465 68 K N 0.330 120.881 120.400 0.252 0.000 2.155 68 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 68 K C 1.108 177.751 176.600 0.072 0.000 1.052 68 K CA 1.504 57.875 56.287 0.140 0.000 0.948 68 K CB -0.379 32.130 32.500 0.014 0.000 0.728 68 K HN 0.517 nan 8.250 nan 0.000 0.448 69 E N 1.616 121.870 120.200 0.090 0.000 2.085 69 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 69 E C 2.088 178.733 176.600 0.075 0.000 0.994 69 E CA 1.717 58.160 56.400 0.071 0.000 0.801 69 E CB -0.316 29.431 29.700 0.079 0.000 0.743 69 E HN 0.511 nan 8.360 nan 0.000 0.453 70 A N 0.329 123.219 122.820 0.116 0.000 2.015 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 70 A C 2.386 180.022 177.584 0.087 0.000 1.163 70 A CA 1.079 53.210 52.037 0.157 0.000 0.646 70 A CB -0.431 18.724 19.000 0.258 0.000 0.806 70 A HN 0.149 nan 8.150 nan 0.000 0.448 71 V N -0.295 119.523 119.914 -0.161 0.000 2.358 71 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 71 V C 2.442 178.423 176.094 -0.188 0.000 1.047 71 V CA 1.785 63.773 62.300 -0.520 0.000 1.035 71 V CB -0.796 30.672 31.823 -0.591 0.000 0.658 71 V HN 0.584 nan 8.190 nan 0.000 0.452 72 L N 0.014 121.192 121.223 -0.076 0.000 2.042 72 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 72 L C 2.221 179.104 176.870 0.023 0.000 1.076 72 L CA 1.927 56.757 54.840 -0.017 0.000 0.749 72 L CB -0.813 41.250 42.059 0.007 0.000 0.893 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 L N -0.929 120.323 121.223 0.049 0.000 2.042 73 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 73 L C 2.310 179.234 176.870 0.090 0.000 1.076 73 L CA 2.548 57.438 54.840 0.083 0.000 0.749 73 L CB -1.106 41.013 42.059 0.100 0.000 0.893 73 L HN 0.360 nan 8.230 nan 0.000 0.432 74 T N -0.216 114.398 114.554 0.100 0.000 2.746 74 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 74 T C 1.981 176.715 174.700 0.056 0.000 1.039 74 T CA 1.680 63.849 62.100 0.116 0.000 1.142 74 T CB -0.336 68.675 68.868 0.239 0.000 0.866 74 T HN 0.287 nan 8.240 nan 0.000 0.444 75 L N 0.616 121.848 121.223 0.016 0.000 2.012 75 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 75 L C 2.581 179.451 176.870 0.000 0.000 1.073 75 L CA 1.106 55.941 54.840 -0.009 0.000 0.748 75 L CB -0.530 41.518 42.059 -0.019 0.000 0.891 75 L HN 0.262 nan 8.230 nan 0.000 0.431 76 L N 0.037 121.288 121.223 0.046 0.000 2.046 76 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 76 L C 2.090 179.016 176.870 0.094 0.000 1.077 76 L CA 2.285 57.186 54.840 0.102 0.000 0.747 76 L CB -0.514 41.625 42.059 0.133 0.000 0.896 76 L HN 0.381 nan 8.230 nan 0.000 0.432 77 D N -0.609 119.833 120.400 0.070 0.000 2.123 77 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 77 D C 2.233 178.520 176.300 -0.022 0.000 0.992 77 D CA 1.189 55.212 54.000 0.038 0.000 0.833 77 D CB 0.194 41.038 40.800 0.073 0.000 0.954 77 D HN 0.141 nan 8.370 nan 0.000 0.455 78 R N 0.154 120.637 120.500 -0.028 0.000 2.083 78 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 78 R C 2.472 178.679 176.300 -0.155 0.000 1.137 78 R CA 0.945 56.998 56.100 -0.078 0.000 0.951 78 R CB -1.115 29.137 30.300 -0.081 0.000 0.851 78 R HN 0.268 nan 8.270 nan 0.000 0.434 79 V N 0.824 120.623 119.914 -0.191 0.000 2.307 79 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 79 V C 2.656 178.593 176.094 -0.262 0.000 1.045 79 V CA 1.441 63.545 62.300 -0.327 0.000 1.024 79 V CB -0.583 31.047 31.823 -0.323 0.000 0.651 79 V HN 0.013 nan 8.190 nan 0.000 0.449 80 V N 0.737 120.632 119.914 -0.032 0.000 2.287 80 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 80 V C 2.351 178.336 176.094 -0.182 0.000 1.053 80 V CA 2.300 64.633 62.300 0.055 0.000 1.027 80 V CB -0.817 30.979 31.823 -0.045 0.000 0.646 80 V HN 0.595 nan 8.190 nan 0.000 0.447 81 N N -0.497 118.059 118.700 -0.240 0.000 2.244 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 81 N C 1.928 177.410 175.510 -0.047 0.000 1.016 81 N CA 1.359 54.346 53.050 -0.105 0.000 0.866 81 N CB -0.125 38.346 38.487 -0.027 0.000 0.980 81 N HN 0.624 nan 8.380 nan 0.000 0.430 82 Q N 0.664 120.391 119.800 -0.121 0.000 2.079 82 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 82 Q C 1.940 177.832 176.000 -0.181 0.000 0.974 82 Q CA 1.175 56.892 55.803 -0.144 0.000 0.840 82 Q CB 0.033 28.650 28.738 -0.201 0.000 0.898 82 Q HN 0.298 nan 8.270 nan 0.000 0.430 83 A N 0.931 123.603 122.820 -0.247 0.000 1.858 83 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 83 A C 1.730 179.182 177.584 -0.220 0.000 1.190 83 A CA 1.955 53.768 52.037 -0.373 0.000 0.617 83 A CB -0.949 17.820 19.000 -0.385 0.000 0.827 83 A HN 0.563 nan 8.150 nan 0.000 0.443 84 D N -1.149 119.355 120.400 0.173 0.000 2.104 84 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 84 D C 2.005 178.409 176.300 0.174 0.000 0.994 84 D CA 1.625 55.883 54.000 0.429 0.000 0.830 84 D CB -0.123 41.091 40.800 0.690 0.000 0.959 84 D HN 0.246 nan 8.370 nan 0.000 0.452 85 M N 0.164 119.811 119.600 0.079 0.000 2.159 85 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 85 M C 2.335 178.613 176.300 -0.037 0.000 1.063 85 M CA 1.176 56.489 55.300 0.022 0.000 1.110 85 M CB -1.132 31.474 32.600 0.009 0.000 1.374 85 M HN 0.138 nan 8.290 nan 0.000 0.411 86 A N 0.053 122.816 122.820 -0.095 0.000 1.902 86 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 86 A C 2.203 179.705 177.584 -0.135 0.000 1.181 86 A CA 1.277 53.235 52.037 -0.132 0.000 0.623 86 A CB -0.862 18.021 19.000 -0.195 0.000 0.818 86 A HN 0.415 nan 8.150 nan 0.000 0.443 87 L N -0.061 121.065 121.223 -0.163 0.000 2.046 87 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 87 L C 2.501 179.313 176.870 -0.097 0.000 1.077 87 L CA 2.270 57.044 54.840 -0.110 0.000 0.747 87 L CB -0.688 41.339 42.059 -0.054 0.000 0.896 87 L HN 0.505 nan 8.230 nan 0.000 0.432 88 Q N -1.310 118.445 119.800 -0.074 0.000 2.096 88 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 88 Q C 1.991 177.950 176.000 -0.068 0.000 0.982 88 Q CA 2.217 57.966 55.803 -0.090 0.000 0.850 88 Q CB -0.398 28.322 28.738 -0.030 0.000 0.901 88 Q HN 0.553 nan 8.270 nan 0.000 0.422 89 T N 1.637 116.161 114.554 -0.050 0.000 2.684 89 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 89 T C 1.870 176.550 174.700 -0.033 0.000 1.036 89 T CA 0.918 62.995 62.100 -0.038 0.000 1.148 89 T CB -0.285 68.559 68.868 -0.040 0.000 0.863 89 T HN 0.189 nan 8.240 nan 0.000 0.436 90 L N 0.609 121.809 121.223 -0.038 0.000 2.012 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 90 L C 3.014 179.888 176.870 0.006 0.000 1.073 90 L CA 1.483 56.313 54.840 -0.016 0.000 0.748 90 L CB -0.683 41.372 42.059 -0.008 0.000 0.891 90 L HN 0.286 nan 8.230 nan 0.000 0.431 91 A N -0.467 122.349 122.820 -0.006 0.000 1.978 91 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 91 A C 2.003 179.605 177.584 0.031 0.000 1.170 91 A CA 1.806 53.863 52.037 0.034 0.000 0.636 91 A CB -0.408 18.495 19.000 -0.162 0.000 0.810 91 A HN 0.524 nan 8.150 nan 0.000 0.448 92 E N -0.171 120.028 120.200 -0.002 0.000 2.478 92 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 92 E C -0.143 176.460 176.600 0.005 0.000 1.045 92 E CA -0.298 56.104 56.400 0.003 0.000 0.868 92 E CB -0.013 29.683 29.700 -0.007 0.000 0.885 92 E HN 0.708 nan 8.360 nan 0.000 0.505 93 N N 1.264 119.966 118.700 0.004 0.000 2.530 93 N HA 0.049 4.789 4.740 -0.000 0.000 0.277 93 N C -1.809 173.703 175.510 0.004 0.000 1.168 93 N CA -1.280 51.770 53.050 0.001 0.000 0.979 93 N CB 0.957 39.441 38.487 -0.006 0.000 1.141 93 N HN -0.147 nan 8.380 nan 0.000 0.459 94 P HA -0.147 nan 4.420 nan 0.000 0.208 94 P C -0.224 177.071 177.300 -0.008 0.000 1.189 94 P CA 1.177 64.276 63.100 -0.001 0.000 0.931 94 P CB 0.034 31.733 31.700 -0.002 0.000 0.783 95 A N -0.297 122.517 122.820 -0.011 0.000 2.734 95 A HA -0.120 4.200 4.320 -0.000 0.000 0.294 95 A C 0.095 177.666 177.584 -0.021 0.000 1.455 95 A CA 0.479 52.506 52.037 -0.016 0.000 0.730 95 A CB -2.655 16.333 19.000 -0.020 0.000 1.077 95 A HN 0.548 nan 8.150 nan 0.000 0.448 96 D N 0.629 121.019 120.400 -0.016 0.000 2.356 96 D HA 0.367 5.007 4.640 -0.000 0.000 0.272 96 D C 0.176 176.465 176.300 -0.018 0.000 1.337 96 D CA 1.124 55.114 54.000 -0.016 0.000 0.970 96 D CB 0.648 41.441 40.800 -0.011 0.000 1.092 96 D HN 0.523 nan 8.370 nan 0.000 0.516 97 T N 1.120 115.659 114.554 -0.024 0.000 2.739 97 T HA 0.258 4.608 4.350 -0.000 0.000 0.303 97 T C -1.543 173.139 174.700 -0.030 0.000 1.389 97 T CA -0.811 61.275 62.100 -0.023 0.000 1.001 97 T CB 1.448 70.303 68.868 -0.021 0.000 1.436 97 T HN 0.513 nan 8.240 nan 0.000 0.500 98 D N 0.598 120.983 120.400 -0.026 0.000 2.363 98 D HA 0.211 4.851 4.640 -0.000 0.000 0.240 98 D C 1.598 177.877 176.300 -0.036 0.000 1.236 98 D CA -0.465 53.515 54.000 -0.034 0.000 0.927 98 D CB 0.558 41.339 40.800 -0.031 0.000 1.150 98 D HN 0.676 nan 8.370 nan 0.000 0.458 99 R N 0.580 121.046 120.500 -0.056 0.000 2.105 99 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 99 R C 1.720 178.102 176.300 0.136 0.000 1.135 99 R CA 1.540 57.629 56.100 -0.018 0.000 0.967 99 R CB -0.715 29.487 30.300 -0.163 0.000 0.861 99 R HN 0.746 nan 8.270 nan 0.000 0.442 100 E N 1.019 121.280 120.200 0.101 0.000 2.077 100 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 100 E C 1.619 178.311 176.600 0.153 0.000 0.989 100 E CA 1.490 58.001 56.400 0.185 0.000 0.800 100 E CB -0.088 29.669 29.700 0.096 0.000 0.746 100 E HN 0.398 nan 8.360 nan 0.000 0.452 101 N N 0.179 118.918 118.700 0.065 0.000 2.244 101 N HA -0.152 4.587 4.740 -0.000 0.000 0.183 101 N C 1.902 177.417 175.510 0.008 0.000 1.016 101 N CA 1.196 54.266 53.050 0.033 0.000 0.866 101 N CB -0.147 38.345 38.487 0.008 0.000 0.980 101 N HN 0.247 nan 8.380 nan 0.000 0.430 102 M N -1.179 118.396 119.600 -0.041 0.000 2.080 102 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 102 M C 1.380 177.582 176.300 -0.164 0.000 1.068 102 M CA 1.659 56.862 55.300 -0.161 0.000 1.109 102 M CB -0.309 32.105 32.600 -0.310 0.000 1.342 102 M HN 0.250 nan 8.290 nan 0.000 0.405 103 W N 0.239 121.573 121.300 0.057 0.000 2.388 103 W HA -0.089 4.571 4.660 0.000 0.000 0.294 103 W C 2.699 179.171 176.519 -0.077 0.000 1.212 103 W CA 1.399 58.755 57.345 0.018 0.000 1.271 103 W CB -0.368 29.151 29.460 0.099 0.000 1.126 103 W HN 0.284 nan 8.180 nan 0.000 0.535 104 R N 0.175 120.767 120.500 0.153 0.000 2.073 104 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 104 R C 1.887 178.199 176.300 0.020 0.000 1.134 104 R CA 2.238 58.366 56.100 0.046 0.000 0.952 104 R CB -0.735 29.586 30.300 0.035 0.000 0.850 104 R HN 0.021 nan 8.270 nan 0.000 0.433 105 T N -0.395 114.170 114.554 0.019 0.000 2.788 105 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 105 T C 1.694 176.404 174.700 0.017 0.000 1.044 105 T CA 1.291 63.397 62.100 0.009 0.000 1.139 105 T CB -0.465 68.399 68.868 -0.008 0.000 0.867 105 T HN 0.590 nan 8.240 nan 0.000 0.454 106 G N 1.359 110.179 108.800 0.032 0.000 2.404 106 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 106 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 106 G C 1.519 176.497 174.900 0.130 0.000 1.174 106 G CA 0.389 45.540 45.100 0.085 0.000 0.780 106 G HN 0.490 nan 8.290 nan 0.000 0.537 107 I N 1.004 121.596 120.570 0.035 0.000 2.286 107 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 107 I C 2.565 178.780 176.117 0.164 0.000 1.115 107 I CA 0.967 62.276 61.300 0.015 0.000 1.392 107 I CB -0.278 37.554 38.000 -0.280 0.000 1.065 107 I HN 0.230 nan 8.210 nan 0.000 0.418 108 N N 1.130 119.890 118.700 0.101 0.000 2.205 108 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 108 N C 1.935 177.530 175.510 0.142 0.000 1.015 108 N CA 1.172 54.320 53.050 0.164 0.000 0.862 108 N CB 0.179 38.725 38.487 0.099 0.000 0.986 108 N HN 0.137 nan 8.380 nan 0.000 0.429 109 V N 0.774 120.686 119.914 -0.004 0.000 2.282 109 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 109 V C 1.821 177.732 176.094 -0.306 0.000 1.057 109 V CA 1.817 63.973 62.300 -0.240 0.000 1.032 109 V CB -0.772 30.759 31.823 -0.486 0.000 0.645 109 V HN 0.247 nan 8.190 nan 0.000 0.447 110 F N -1.254 118.755 119.950 0.098 0.000 2.187 110 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 110 F C 2.115 178.180 175.800 0.441 0.000 1.091 110 F CA 1.616 59.771 58.000 0.259 0.000 1.308 110 F CB -0.698 38.416 39.000 0.191 0.000 1.030 110 F HN 0.098 nan 8.300 nan 0.000 0.487 111 F N 1.433 121.610 119.950 0.379 0.000 2.069 111 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 111 F C 2.451 178.434 175.800 0.304 0.000 1.113 111 F CA 1.709 59.954 58.000 0.408 0.000 1.214 111 F CB -0.174 38.967 39.000 0.235 0.000 0.978 111 F HN -0.158 nan 8.300 nan 0.000 0.474 112 E N -0.055 120.196 120.200 0.085 0.000 2.072 112 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 112 E C 2.229 178.734 176.600 -0.159 0.000 0.985 112 E CA 1.827 58.150 56.400 -0.127 0.000 0.801 112 E CB -0.850 28.831 29.700 -0.032 0.000 0.750 112 E HN 0.436 nan 8.360 nan 0.000 0.452 113 T N 1.035 115.514 114.554 -0.125 0.000 2.643 113 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 113 T C 1.762 176.343 174.700 -0.198 0.000 1.045 113 T CA 1.224 63.192 62.100 -0.219 0.000 1.155 113 T CB -0.444 68.166 68.868 -0.430 0.000 0.863 113 T HN 0.062 nan 8.240 nan 0.000 0.420 114 F N 1.381 121.366 119.950 0.058 0.000 2.325 114 F HA 0.192 4.719 4.527 -0.000 0.000 0.299 114 F C 2.623 178.169 175.800 -0.424 0.000 1.090 114 F CA 0.502 58.526 58.000 0.040 0.000 1.392 114 F CB -0.883 38.312 39.000 0.324 0.000 1.053 114 F HN 0.233 nan 8.300 nan 0.000 0.521 115 G N -1.219 107.234 108.800 -0.578 0.000 2.443 115 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 115 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 115 G C 1.713 176.212 174.900 -0.669 0.000 1.131 115 G CA 0.954 45.341 45.100 -1.188 0.000 0.775 115 G HN 0.323 nan 8.290 nan 0.000 0.547 116 S N -0.175 115.248 115.700 -0.461 0.000 2.527 116 S HA 0.073 4.542 4.470 -0.000 0.000 0.222 116 S C 0.631 174.803 174.600 -0.714 0.000 0.985 116 S CA 0.058 57.953 58.200 -0.509 0.000 0.921 116 S CB -0.039 62.881 63.200 -0.466 0.000 0.772 116 S HN 0.540 nan 8.310 nan 0.000 0.529 117 H N 0.309 119.241 119.070 -0.230 0.000 2.616 117 H HA 0.300 4.856 4.556 -0.000 0.000 0.229 117 H C 0.384 175.648 175.328 -0.107 0.000 1.418 117 H CA -0.273 55.693 56.048 -0.137 0.000 1.248 117 H CB 0.322 30.026 29.762 -0.097 0.000 1.822 117 H HN 0.207 nan 8.280 nan 0.000 0.522 118 K N 0.792 121.109 120.400 -0.138 0.000 2.097 118 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 118 K C 2.137 178.723 176.600 -0.024 0.000 1.049 118 K CA 1.248 57.454 56.287 -0.135 0.000 0.933 118 K CB 0.321 32.697 32.500 -0.206 0.000 0.717 118 K HN 0.246 nan 8.250 nan 0.000 0.442 119 A N 0.886 123.698 122.820 -0.013 0.000 1.930 119 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 119 A C 2.336 179.953 177.584 0.055 0.000 1.175 119 A CA 1.275 53.320 52.037 0.013 0.000 0.627 119 A CB -0.513 18.487 19.000 0.000 0.000 0.815 119 A HN 0.065 nan 8.150 nan 0.000 0.443 120 V N -0.369 119.595 119.914 0.082 0.000 2.358 120 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 120 V C 2.730 178.910 176.094 0.143 0.000 1.047 120 V CA 2.391 64.752 62.300 0.101 0.000 1.035 120 V CB -1.262 30.621 31.823 0.101 0.000 0.658 120 V HN 0.591 nan 8.190 nan 0.000 0.452 121 T N 0.297 114.971 114.554 0.200 0.000 2.607 121 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 121 T C 2.012 176.879 174.700 0.278 0.000 1.049 121 T CA 2.237 64.489 62.100 0.253 0.000 1.162 121 T CB -0.344 68.712 68.868 0.313 0.000 0.863 121 T HN 0.507 nan 8.240 nan 0.000 0.424 122 R N 1.281 121.929 120.500 0.246 0.000 2.083 122 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 122 R C 2.538 178.962 176.300 0.206 0.000 1.137 122 R CA 1.698 57.985 56.100 0.311 0.000 0.951 122 R CB -0.580 29.784 30.300 0.106 0.000 0.851 122 R HN 0.357 nan 8.270 nan 0.000 0.434 123 A N 0.365 123.253 122.820 0.114 0.000 1.898 123 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 123 A C 2.441 180.049 177.584 0.039 0.000 1.181 123 A CA 1.555 53.632 52.037 0.065 0.000 0.620 123 A CB -1.208 17.820 19.000 0.045 0.000 0.819 123 A HN 0.623 nan 8.150 nan 0.000 0.442 124 G N -0.757 108.066 108.800 0.038 0.000 2.418 124 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 124 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 124 G C 1.610 176.443 174.900 -0.112 0.000 1.158 124 G CA 1.336 46.428 45.100 -0.013 0.000 0.771 124 G HN 0.568 nan 8.290 nan 0.000 0.545 125 Q N 1.093 120.796 119.800 -0.161 0.000 2.030 125 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 125 Q C 2.658 178.516 176.000 -0.236 0.000 0.986 125 Q CA 2.275 57.865 55.803 -0.355 0.000 0.843 125 Q CB -0.846 27.505 28.738 -0.647 0.000 0.904 125 Q HN 0.343 nan 8.270 nan 0.000 0.420 126 A N 0.473 123.227 122.820 -0.110 0.000 1.917 126 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 126 A C 2.265 179.819 177.584 -0.049 0.000 1.182 126 A CA 2.187 54.190 52.037 -0.058 0.000 0.633 126 A CB -1.273 17.729 19.000 0.004 0.000 0.819 126 A HN 0.602 nan 8.150 nan 0.000 0.448 127 A N -0.872 121.926 122.820 -0.036 0.000 2.209 127 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 127 A C 2.008 179.583 177.584 -0.015 0.000 1.158 127 A CA 0.896 52.926 52.037 -0.013 0.000 0.742 127 A CB -0.420 18.585 19.000 0.008 0.000 0.790 127 A HN 0.568 nan 8.150 nan 0.000 0.472 128 R N -0.352 120.119 120.500 -0.048 0.000 2.127 128 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 128 R C 2.251 178.543 176.300 -0.013 0.000 1.134 128 R CA 1.257 57.339 56.100 -0.031 0.000 0.975 128 R CB -0.334 29.918 30.300 -0.081 0.000 0.865 128 R HN 0.502 nan 8.270 nan 0.000 0.447 129 A N 0.172 122.977 122.820 -0.026 0.000 2.016 129 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 129 A C 1.956 179.541 177.584 0.001 0.000 1.162 129 A CA 1.596 53.624 52.037 -0.015 0.000 0.662 129 A CB -0.159 18.827 19.000 -0.023 0.000 0.812 129 A HN 0.447 nan 8.150 nan 0.000 0.450 130 T N -4.742 109.816 114.554 0.006 0.000 3.003 130 T HA 0.322 4.672 4.350 -0.000 0.000 0.261 130 T C 0.463 175.178 174.700 0.024 0.000 1.003 130 T CA 0.572 62.681 62.100 0.015 0.000 0.917 130 T CB 0.035 68.912 68.868 0.015 0.000 1.084 130 T HN 0.261 nan 8.240 nan 0.000 0.522 131 S N 1.531 117.248 115.700 0.028 0.000 2.659 131 S HA 0.471 4.941 4.470 -0.000 0.000 0.312 131 S C 1.225 175.853 174.600 0.046 0.000 1.114 131 S CA -0.364 57.860 58.200 0.040 0.000 1.063 131 S CB 1.417 64.645 63.200 0.046 0.000 0.996 131 S HN 0.407 nan 8.310 nan 0.000 0.478 132 V N 3.550 123.491 119.914 0.045 0.000 2.515 132 V HA -0.021 4.099 4.120 -0.000 0.000 0.250 132 V C 1.760 177.890 176.094 0.061 0.000 1.058 132 V CA 1.743 64.071 62.300 0.048 0.000 1.064 132 V CB -1.047 30.799 31.823 0.039 0.000 0.675 132 V HN 0.776 nan 8.190 nan 0.000 0.461 133 E N 0.984 121.222 120.200 0.065 0.000 2.106 133 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 133 E C 2.182 178.843 176.600 0.102 0.000 0.984 133 E CA 1.479 57.926 56.400 0.078 0.000 0.806 133 E CB -0.485 29.261 29.700 0.077 0.000 0.750 133 E HN 0.530 nan 8.360 nan 0.000 0.458 134 V N 1.074 121.046 119.914 0.097 0.000 2.307 134 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 134 V C 2.256 178.440 176.094 0.151 0.000 1.045 134 V CA 1.748 64.118 62.300 0.117 0.000 1.024 134 V CB -0.788 31.082 31.823 0.078 0.000 0.651 134 V HN 0.364 nan 8.190 nan 0.000 0.449 135 A N -0.130 122.759 122.820 0.115 0.000 1.908 135 A HA -0.309 4.010 4.320 -0.000 0.000 0.218 135 A C 2.265 179.943 177.584 0.157 0.000 1.181 135 A CA 2.260 54.377 52.037 0.134 0.000 0.627 135 A CB -0.522 18.528 19.000 0.083 0.000 0.818 135 A HN 0.673 nan 8.150 nan 0.000 0.445 136 E N -0.679 119.591 120.200 0.118 0.000 2.072 136 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 136 E C 1.893 178.565 176.600 0.121 0.000 0.985 136 E CA 1.164 57.619 56.400 0.093 0.000 0.801 136 E CB -0.237 29.503 29.700 0.066 0.000 0.750 136 E HN 0.417 nan 8.360 nan 0.000 0.452 137 L N 0.858 122.187 121.223 0.178 0.000 1.989 137 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 137 L C 2.141 179.202 176.870 0.317 0.000 1.071 137 L CA 2.052 57.045 54.840 0.256 0.000 0.749 137 L CB -0.825 41.391 42.059 0.263 0.000 0.890 137 L HN 0.432 nan 8.230 nan 0.000 0.431 138 W N -0.426 120.942 121.300 0.113 0.000 2.355 138 W HA -0.261 4.398 4.660 -0.000 0.000 0.309 138 W C 2.740 179.289 176.519 0.050 0.000 1.206 138 W CA 1.860 59.262 57.345 0.094 0.000 1.284 138 W CB -0.448 29.049 29.460 0.061 0.000 1.145 138 W HN 0.428 nan 8.180 nan 0.000 0.502 139 S N 0.032 115.777 115.700 0.074 0.000 2.370 139 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 139 S C 1.726 176.220 174.600 -0.176 0.000 1.033 139 S CA 2.493 60.660 58.200 -0.055 0.000 1.011 139 S CB -0.732 62.483 63.200 0.025 0.000 0.852 139 S HN 0.269 nan 8.310 nan 0.000 0.457 140 T N 1.076 115.540 114.554 -0.148 0.000 2.684 140 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 140 T C 1.338 175.717 174.700 -0.536 0.000 1.036 140 T CA 1.720 63.652 62.100 -0.281 0.000 1.148 140 T CB -0.521 68.200 68.868 -0.246 0.000 0.863 140 T HN 0.477 nan 8.240 nan 0.000 0.436 141 F N 0.699 120.288 119.950 -0.601 0.000 2.206 141 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 141 F C 2.478 177.434 175.800 -1.407 0.000 1.090 141 F CA 0.637 57.958 58.000 -1.131 0.000 1.323 141 F CB -0.426 37.771 39.000 -1.339 0.000 1.028 141 F HN 0.030 nan 8.300 nan 0.000 0.492 142 M N -0.021 119.056 119.600 -0.872 0.000 2.108 142 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 142 M C 2.135 178.284 176.300 -0.252 0.000 1.066 142 M CA 1.757 56.770 55.300 -0.477 0.000 1.107 142 M CB -1.400 30.958 32.600 -0.404 0.000 1.356 142 M HN 0.270 nan 8.290 nan 0.000 0.406 143 Q N -0.410 119.237 119.800 -0.256 0.000 2.084 143 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 143 Q C 2.151 178.088 176.000 -0.106 0.000 0.978 143 Q CA 1.437 57.164 55.803 -0.126 0.000 0.844 143 Q CB -0.273 28.397 28.738 -0.113 0.000 0.898 143 Q HN 0.491 nan 8.270 nan 0.000 0.426 144 K N 0.125 120.368 120.400 -0.262 0.000 2.026 144 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 144 K C 1.766 178.432 176.600 0.111 0.000 1.048 144 K CA 1.402 57.589 56.287 -0.167 0.000 0.929 144 K CB 0.011 32.279 32.500 -0.387 0.000 0.713 144 K HN 0.258 nan 8.250 nan 0.000 0.439 145 W N 0.982 122.343 121.300 0.101 0.000 2.381 145 W HA -0.054 4.605 4.660 -0.000 0.000 0.301 145 W C 1.927 178.534 176.519 0.146 0.000 1.205 145 W CA 0.395 57.841 57.345 0.168 0.000 1.285 145 W CB -0.880 28.619 29.460 0.065 0.000 1.133 145 W HN 0.091 nan 8.180 nan 0.000 0.521 146 I N 0.711 121.426 120.570 0.241 0.000 2.163 146 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 146 I C 2.630 178.776 176.117 0.048 0.000 1.085 146 I CA 1.874 63.205 61.300 0.053 0.000 1.347 146 I CB -1.022 36.911 38.000 -0.112 0.000 1.044 146 I HN -0.151 nan 8.210 nan 0.000 0.408 147 A N 0.017 122.920 122.820 0.138 0.000 1.908 147 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 147 A C 2.311 180.040 177.584 0.242 0.000 1.181 147 A CA 1.819 53.980 52.037 0.206 0.000 0.627 147 A CB -1.078 18.038 19.000 0.193 0.000 0.818 147 A HN 0.534 nan 8.150 nan 0.000 0.445 148 Y N 1.244 121.657 120.300 0.189 0.000 2.181 148 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 148 Y C 2.697 178.743 175.900 0.244 0.000 1.146 148 Y CA 2.068 60.297 58.100 0.215 0.000 1.164 148 Y CB -0.880 37.740 38.460 0.268 0.000 0.982 148 Y HN 0.323 nan 8.280 nan 0.000 0.515 149 T N 0.655 115.329 114.554 0.201 0.000 2.684 149 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 149 T C 2.128 176.885 174.700 0.096 0.000 1.036 149 T CA 1.767 64.000 62.100 0.222 0.000 1.148 149 T CB -0.853 68.175 68.868 0.267 0.000 0.863 149 T HN 0.472 nan 8.240 nan 0.000 0.436 150 A N 1.326 124.167 122.820 0.035 0.000 1.902 150 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 150 A C 2.638 180.244 177.584 0.036 0.000 1.181 150 A CA 1.841 53.888 52.037 0.016 0.000 0.623 150 A CB -1.067 17.964 19.000 0.052 0.000 0.818 150 A HN 0.516 nan 8.150 nan 0.000 0.443 151 A N -0.604 122.236 122.820 0.033 0.000 1.933 151 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 151 A C 2.218 179.779 177.584 -0.039 0.000 1.175 151 A CA 1.760 53.806 52.037 0.016 0.000 0.628 151 A CB -0.814 18.222 19.000 0.060 0.000 0.814 151 A HN 0.374 nan 8.150 nan 0.000 0.444 152 V N 0.190 120.024 119.914 -0.133 0.000 2.307 152 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 152 V C 2.406 178.555 176.094 0.092 0.000 1.045 152 V CA 1.890 64.129 62.300 -0.103 0.000 1.024 152 V CB -0.718 30.944 31.823 -0.268 0.000 0.651 152 V HN 0.571 nan 8.190 nan 0.000 0.449 153 I N 0.253 120.927 120.570 0.173 0.000 2.151 153 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 153 I C 2.365 178.506 176.117 0.040 0.000 1.080 153 I CA 1.838 63.199 61.300 0.102 0.000 1.339 153 I CB -0.568 37.422 38.000 -0.016 0.000 1.039 153 I HN 0.327 nan 8.210 nan 0.000 0.409 154 D N 0.934 121.351 120.400 0.029 0.000 2.116 154 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 154 D C 2.253 178.573 176.300 0.032 0.000 0.998 154 D CA 1.753 55.767 54.000 0.024 0.000 0.836 154 D CB -0.243 40.574 40.800 0.027 0.000 0.951 154 D HN 0.401 nan 8.370 nan 0.000 0.449 155 A N 1.322 124.163 122.820 0.035 0.000 1.883 155 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 155 A C 2.068 179.687 177.584 0.059 0.000 1.186 155 A CA 1.423 53.483 52.037 0.039 0.000 0.624 155 A CB -0.361 18.654 19.000 0.025 0.000 0.822 155 A HN 0.056 nan 8.150 nan 0.000 0.444 156 E N -0.036 120.217 120.200 0.087 0.000 2.110 156 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 156 E C 2.208 178.871 176.600 0.105 0.000 0.988 156 E CA 1.146 57.630 56.400 0.139 0.000 0.804 156 E CB -0.337 29.489 29.700 0.211 0.000 0.745 156 E HN 0.647 nan 8.360 nan 0.000 0.458 157 R N 0.579 121.113 120.500 0.057 0.000 2.075 157 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 157 R C 1.917 178.241 176.300 0.040 0.000 1.126 157 R CA 1.291 57.413 56.100 0.038 0.000 0.963 157 R CB -0.089 30.218 30.300 0.011 0.000 0.858 157 R HN 0.075 nan 8.270 nan 0.000 0.435 158 D N 0.305 120.728 120.400 0.038 0.000 2.178 158 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 158 D C 1.779 178.101 176.300 0.037 0.000 0.974 158 D CA 1.112 55.131 54.000 0.033 0.000 0.841 158 D CB -0.038 40.779 40.800 0.030 0.000 0.953 158 D HN 0.348 nan 8.370 nan 0.000 0.478 159 R N -0.419 120.110 120.500 0.048 0.000 2.297 159 R HA 0.178 4.518 4.340 -0.000 0.000 0.197 159 R C 1.324 177.656 176.300 0.053 0.000 0.943 159 R CA 0.953 57.082 56.100 0.048 0.000 1.038 159 R CB 0.015 30.346 30.300 0.052 0.000 0.957 159 R HN 0.044 nan 8.270 nan 0.000 0.484 160 G N -0.138 108.698 108.800 0.060 0.000 2.176 160 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 160 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 160 G C 0.920 175.871 174.900 0.085 0.000 0.979 160 G CA 0.234 45.370 45.100 0.060 0.000 0.641 160 G HN 0.527 nan 8.290 nan 0.000 0.530 161 A N -0.447 122.446 122.820 0.122 0.000 1.930 161 A HA 0.692 5.012 4.320 -0.000 0.000 0.215 161 A C 1.594 179.361 177.584 0.304 0.000 1.176 161 A CA 2.156 54.306 52.037 0.188 0.000 0.632 161 A CB -0.102 19.029 19.000 0.219 0.000 0.819 161 A HN 2.099 nan 8.150 nan 0.000 0.445 162 A N 0.373 123.331 122.820 0.230 0.000 2.337 162 A HA 0.674 4.994 4.320 -0.000 0.000 0.329 162 A C -2.842 174.770 177.584 0.046 0.000 1.146 162 A CA -1.958 50.156 52.037 0.127 0.000 0.800 162 A CB 0.868 19.813 19.000 -0.092 0.000 1.220 162 A HN 0.182 nan 8.150 nan 0.000 0.472 163 P HA 0.267 nan 4.420 nan 0.000 0.277 163 P C -0.864 176.423 177.300 -0.022 0.000 1.240 163 P CA -0.419 62.684 63.100 0.007 0.000 0.798 163 P CB 0.707 32.412 31.700 0.008 0.000 0.979 164 R N 1.411 121.903 120.500 -0.015 0.000 2.612 164 R HA 0.174 4.514 4.340 -0.000 0.000 0.273 164 R C 1.185 177.466 176.300 -0.031 0.000 1.376 164 R CA 0.053 56.139 56.100 -0.023 0.000 1.171 164 R CB -0.486 29.806 30.300 -0.012 0.000 1.151 164 R HN 0.619 nan 8.270 nan 0.000 0.560 165 T N -0.790 113.735 114.554 -0.047 0.000 2.507 165 T HA 0.239 4.589 4.350 -0.000 0.000 0.180 165 T C 0.982 175.649 174.700 -0.055 0.000 0.681 165 T CA -0.575 61.494 62.100 -0.051 0.000 1.959 165 T CB -0.083 68.746 68.868 -0.066 0.000 2.896 165 T HN 0.180 nan 8.240 nan 0.000 0.391 166 L N 2.878 124.057 121.223 -0.073 0.000 2.483 166 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 166 L C -2.179 174.653 176.870 -0.063 0.000 1.220 166 L CA -1.728 53.070 54.840 -0.071 0.000 0.833 166 L CB -0.517 41.485 42.059 -0.095 0.000 1.102 166 L HN 0.345 nan 8.230 nan 0.000 0.490 167 P HA -0.066 nan 4.420 nan 0.000 0.261 167 P C 0.078 177.356 177.300 -0.037 0.000 1.183 167 P CA 0.257 63.340 63.100 -0.027 0.000 0.761 167 P CB 0.804 32.496 31.700 -0.012 0.000 0.785 168 A N 3.676 126.480 122.820 -0.028 0.000 1.940 168 A HA -0.258 4.061 4.320 -0.000 0.000 0.219 168 A C 2.076 179.633 177.584 -0.046 0.000 1.176 168 A CA 1.481 53.487 52.037 -0.050 0.000 0.631 168 A CB -1.330 17.655 19.000 -0.025 0.000 0.814 168 A HN 0.681 nan 8.150 nan 0.000 0.446 169 H N -0.172 118.860 119.070 -0.064 0.000 2.395 169 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 169 H C 1.872 177.155 175.328 -0.074 0.000 1.070 169 H CA 1.732 57.746 56.048 -0.056 0.000 1.356 169 H CB 0.110 29.851 29.762 -0.035 0.000 1.401 169 H HN 0.679 nan 8.280 nan 0.000 0.524 170 E N 0.194 120.402 120.200 0.013 0.000 2.072 170 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 170 E C 2.325 178.841 176.600 -0.139 0.000 0.985 170 E CA 0.684 57.058 56.400 -0.044 0.000 0.801 170 E CB 0.003 29.690 29.700 -0.022 0.000 0.750 170 E HN 0.195 nan 8.360 nan 0.000 0.452 171 L N 1.465 122.587 121.223 -0.169 0.000 1.989 171 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 171 L C 2.282 178.936 176.870 -0.361 0.000 1.071 171 L CA 2.240 56.927 54.840 -0.255 0.000 0.749 171 L CB -0.920 40.984 42.059 -0.257 0.000 0.890 171 L HN 0.058 nan 8.230 nan 0.000 0.431 172 A N -1.411 121.196 122.820 -0.355 0.000 1.892 172 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 172 A C 2.259 179.635 177.584 -0.347 0.000 1.188 172 A CA 2.735 54.534 52.037 -0.397 0.000 0.631 172 A CB -1.427 17.386 19.000 -0.311 0.000 0.822 172 A HN 0.575 nan 8.150 nan 0.000 0.447 173 T N 0.346 114.713 114.554 -0.311 0.000 2.607 173 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 173 T C 2.259 176.860 174.700 -0.166 0.000 1.049 173 T CA 2.162 64.135 62.100 -0.211 0.000 1.162 173 T CB -0.701 68.075 68.868 -0.154 0.000 0.863 173 T HN 0.676 nan 8.240 nan 0.000 0.424 174 A N 1.197 123.907 122.820 -0.184 0.000 1.883 174 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 174 A C 2.379 179.838 177.584 -0.208 0.000 1.186 174 A CA 1.473 53.412 52.037 -0.163 0.000 0.624 174 A CB -1.004 17.898 19.000 -0.165 0.000 0.822 174 A HN 0.492 nan 8.150 nan 0.000 0.444 175 L N -0.393 120.593 121.223 -0.395 0.000 2.046 175 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 175 L C 2.459 179.222 176.870 -0.179 0.000 1.077 175 L CA 1.316 55.801 54.840 -0.592 0.000 0.747 175 L CB -0.656 40.486 42.059 -1.529 0.000 0.896 175 L HN 0.466 nan 8.230 nan 0.000 0.432 176 N N 0.139 118.778 118.700 -0.102 0.000 2.142 176 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 176 N C 1.984 177.571 175.510 0.129 0.000 1.023 176 N CA 1.214 54.351 53.050 0.145 0.000 0.852 176 N CB -0.087 38.463 38.487 0.105 0.000 0.998 176 N HN 0.314 nan 8.380 nan 0.000 0.424 177 L N 0.961 122.217 121.223 0.055 0.000 2.046 177 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 177 L C 2.672 179.590 176.870 0.080 0.000 1.077 177 L CA 0.858 55.742 54.840 0.074 0.000 0.747 177 L CB -0.382 41.696 42.059 0.032 0.000 0.896 177 L HN 0.215 nan 8.230 nan 0.000 0.432 178 M N 0.267 119.902 119.600 0.059 0.000 2.080 178 M HA -0.259 4.221 4.480 -0.000 0.000 0.260 178 M C 1.947 178.326 176.300 0.131 0.000 1.068 178 M CA 2.062 57.409 55.300 0.079 0.000 1.109 178 M CB -0.197 32.443 32.600 0.067 0.000 1.342 178 M HN 0.234 nan 8.290 nan 0.000 0.405 179 N N 0.743 119.565 118.700 0.203 0.000 2.084 179 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 179 N C 1.523 177.119 175.510 0.145 0.000 1.030 179 N CA 1.812 54.976 53.050 0.190 0.000 0.849 179 N CB -0.549 38.076 38.487 0.229 0.000 1.012 179 N HN 0.552 nan 8.380 nan 0.000 0.423 180 E N 0.426 120.730 120.200 0.173 0.000 2.033 180 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 180 E C 1.985 178.662 176.600 0.128 0.000 1.011 180 E CA 1.339 57.860 56.400 0.202 0.000 0.815 180 E CB 0.020 29.891 29.700 0.284 0.000 0.755 180 E HN 0.060 nan 8.360 nan 0.000 0.451 181 R N -0.050 120.509 120.500 0.098 0.000 2.090 181 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 181 R C 2.202 178.563 176.300 0.103 0.000 1.110 181 R CA 2.150 58.298 56.100 0.080 0.000 0.973 181 R CB -0.705 29.626 30.300 0.051 0.000 0.869 181 R HN 0.191 nan 8.270 nan 0.000 0.440 182 T N 0.763 115.359 114.554 0.070 0.000 2.851 182 T HA 0.053 4.403 4.350 -0.000 0.000 0.262 182 T C 1.742 176.415 174.700 -0.047 0.000 1.043 182 T CA 1.073 63.192 62.100 0.031 0.000 1.140 182 T CB -0.123 68.768 68.868 0.039 0.000 0.872 182 T HN 0.091 nan 8.240 nan 0.000 0.446 183 L N 0.122 121.298 121.223 -0.079 0.000 2.012 183 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 183 L C 2.275 178.816 176.870 -0.548 0.000 1.073 183 L CA 1.577 56.199 54.840 -0.363 0.000 0.748 183 L CB -0.566 41.379 42.059 -0.189 0.000 0.891 183 L HN 0.210 nan 8.230 nan 0.000 0.431 184 F N 0.635 120.433 119.950 -0.253 0.000 2.102 184 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 184 F C 2.475 178.238 175.800 -0.062 0.000 1.105 184 F CA 1.432 59.372 58.000 -0.100 0.000 1.239 184 F CB -0.250 38.713 39.000 -0.062 0.000 0.991 184 F HN 0.010 nan 8.300 nan 0.000 0.474 185 A N -0.614 122.266 122.820 0.101 0.000 1.908 185 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 185 A C 2.354 179.888 177.584 -0.084 0.000 1.181 185 A CA 2.196 54.253 52.037 0.032 0.000 0.627 185 A CB -1.318 17.728 19.000 0.076 0.000 0.818 185 A HN 0.459 nan 8.150 nan 0.000 0.445 186 S N -1.015 114.603 115.700 -0.136 0.000 2.356 186 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 186 S C 1.657 176.236 174.600 -0.035 0.000 1.032 186 S CA 1.399 59.537 58.200 -0.104 0.000 1.005 186 S CB -0.551 62.562 63.200 -0.146 0.000 0.867 186 S HN 0.631 nan 8.310 nan 0.000 0.449 187 F N 1.332 121.216 119.950 -0.110 0.000 2.186 187 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 187 F C 2.545 178.196 175.800 -0.248 0.000 1.090 187 F CA 0.452 58.349 58.000 -0.170 0.000 1.307 187 F CB -0.237 38.642 39.000 -0.200 0.000 1.019 187 F HN 0.212 nan 8.300 nan 0.000 0.489 188 A N 0.168 122.858 122.820 -0.217 0.000 2.167 188 A HA 0.243 4.562 4.320 -0.000 0.000 0.214 188 A C 1.898 179.425 177.584 -0.096 0.000 1.151 188 A CA 0.890 52.779 52.037 -0.245 0.000 0.735 188 A CB -1.196 17.544 19.000 -0.435 0.000 0.802 188 A HN 0.554 nan 8.150 nan 0.000 0.467 189 G N -0.006 108.763 108.800 -0.052 0.000 2.221 189 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 189 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 189 G C -0.156 174.738 174.900 -0.010 0.000 1.041 189 G CA 0.418 45.508 45.100 -0.016 0.000 0.807 189 G HN 0.699 nan 8.290 nan 0.000 0.502 190 E N -0.551 119.642 120.200 -0.011 0.000 2.422 190 E HA 0.277 4.627 4.350 -0.000 0.000 0.260 190 E C 0.484 177.094 176.600 0.018 0.000 1.108 190 E CA 0.052 56.462 56.400 0.017 0.000 0.943 190 E CB 0.550 30.280 29.700 0.050 0.000 0.961 190 E HN 0.466 nan 8.360 nan 0.000 0.443 191 Q N 2.934 122.748 119.800 0.022 0.000 2.368 191 Q HA 0.278 4.618 4.340 -0.000 0.000 0.263 191 Q C -2.267 173.747 176.000 0.023 0.000 1.009 191 Q CA -1.908 53.906 55.803 0.019 0.000 0.818 191 Q CB 0.949 29.696 28.738 0.015 0.000 1.239 191 Q HN 0.302 nan 8.270 nan 0.000 0.464 192 P HA 0.362 nan 4.420 nan 0.000 0.281 192 P C -1.394 175.918 177.300 0.021 0.000 1.249 192 P CA -0.321 62.790 63.100 0.018 0.000 0.810 192 P CB 1.490 33.200 31.700 0.017 0.000 1.008 193 S N -0.471 115.238 115.700 0.014 0.000 2.552 193 S HA 0.361 4.831 4.470 -0.000 0.000 0.272 193 S C -0.692 173.912 174.600 0.007 0.000 1.150 193 S CA -0.914 57.292 58.200 0.010 0.000 0.849 193 S CB 0.679 63.882 63.200 0.003 0.000 1.113 193 S HN 0.196 nan 8.310 nan 0.000 0.458 194 V N 2.487 122.403 119.914 0.002 0.000 2.614 194 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 194 V C -2.138 173.963 176.094 0.010 0.000 1.049 194 V CA -1.389 60.913 62.300 0.002 0.000 1.038 194 V CB 0.326 32.146 31.823 -0.004 0.000 0.980 194 V HN 0.777 nan 8.190 nan 0.000 0.481 195 P HA 0.003 nan 4.420 nan 0.000 0.266 195 P C 0.873 178.211 177.300 0.064 0.000 1.193 195 P CA 0.161 63.283 63.100 0.035 0.000 0.770 195 P CB 0.582 32.299 31.700 0.029 0.000 0.836 196 E N 3.000 123.267 120.200 0.111 0.000 2.118 196 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 196 E C 1.548 178.291 176.600 0.239 0.000 0.992 196 E CA 1.324 57.859 56.400 0.224 0.000 0.804 196 E CB -0.356 29.511 29.700 0.278 0.000 0.741 196 E HN 0.491 nan 8.360 nan 0.000 0.458 197 A N 0.418 123.329 122.820 0.151 0.000 2.216 197 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 197 A C 1.769 179.367 177.584 0.023 0.000 1.160 197 A CA 0.635 52.735 52.037 0.105 0.000 0.725 197 A CB -0.076 18.971 19.000 0.078 0.000 0.784 197 A HN 0.084 nan 8.150 nan 0.000 0.472 198 R N -1.933 118.570 120.500 0.005 0.000 2.419 198 R HA 0.158 4.498 4.340 -0.000 0.000 0.235 198 R C 1.636 177.894 176.300 -0.070 0.000 0.899 198 R CA 0.694 56.774 56.100 -0.033 0.000 1.048 198 R CB -0.779 29.512 30.300 -0.015 0.000 1.182 198 R HN 0.354 nan 8.270 nan 0.000 0.544 199 V N 1.355 121.220 119.914 -0.082 0.000 2.453 199 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 199 V C 2.153 178.131 176.094 -0.193 0.000 1.048 199 V CA 1.315 63.555 62.300 -0.099 0.000 1.049 199 V CB -0.235 31.562 31.823 -0.044 0.000 0.672 199 V HN 0.211 nan 8.190 nan 0.000 0.457 200 L N -0.218 120.763 121.223 -0.403 0.000 1.970 200 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 200 L C 2.422 179.176 176.870 -0.193 0.000 1.071 200 L CA 2.684 57.273 54.840 -0.418 0.000 0.751 200 L CB -0.677 41.005 42.059 -0.629 0.000 0.889 200 L HN 0.384 nan 8.230 nan 0.000 0.432 201 D N -0.827 119.488 120.400 -0.142 0.000 2.123 201 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 201 D C 2.057 178.356 176.300 -0.002 0.000 0.992 201 D CA 1.735 55.702 54.000 -0.055 0.000 0.833 201 D CB -0.149 40.623 40.800 -0.046 0.000 0.954 201 D HN 0.343 nan 8.370 nan 0.000 0.455 202 T N 0.784 115.326 114.554 -0.018 0.000 2.674 202 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 202 T C 2.220 176.971 174.700 0.085 0.000 1.039 202 T CA 0.689 62.804 62.100 0.025 0.000 1.150 202 T CB -0.337 68.532 68.868 0.002 0.000 0.864 202 T HN 0.131 nan 8.240 nan 0.000 0.427 203 L N 0.681 121.928 121.223 0.041 0.000 2.046 203 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 203 L C 2.705 179.632 176.870 0.095 0.000 1.077 203 L CA 0.832 55.723 54.840 0.085 0.000 0.747 203 L CB -0.730 41.319 42.059 -0.017 0.000 0.896 203 L HN 0.142 nan 8.230 nan 0.000 0.432 204 V N -0.663 119.257 119.914 0.011 0.000 2.295 204 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 204 V C 2.542 178.719 176.094 0.137 0.000 1.049 204 V CA 1.973 64.297 62.300 0.039 0.000 1.024 204 V CB -0.877 30.963 31.823 0.029 0.000 0.648 204 V HN 0.551 nan 8.190 nan 0.000 0.447 205 H N 0.218 119.325 119.070 0.063 0.000 2.319 205 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 205 H C 2.280 177.658 175.328 0.083 0.000 1.097 205 H CA 2.538 58.626 56.048 0.066 0.000 1.285 205 H CB -0.035 29.750 29.762 0.038 0.000 1.368 205 H HN 0.389 nan 8.280 nan 0.000 0.495 206 I N -0.586 120.066 120.570 0.138 0.000 2.252 206 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 206 I C 2.338 178.460 176.117 0.007 0.000 1.102 206 I CA 0.940 62.280 61.300 0.066 0.000 1.385 206 I CB -0.437 37.650 38.000 0.145 0.000 1.064 206 I HN 0.264 nan 8.210 nan 0.000 0.414 207 W N 0.448 121.639 121.300 -0.183 0.000 2.355 207 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 207 W C 2.607 178.904 176.519 -0.369 0.000 1.206 207 W CA 0.998 58.148 57.345 -0.324 0.000 1.284 207 W CB -1.164 28.083 29.460 -0.354 0.000 1.145 207 W HN -0.142 nan 8.180 nan 0.000 0.502 208 V N 0.353 120.275 119.914 0.013 0.000 2.307 208 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 208 V C 2.475 178.603 176.094 0.056 0.000 1.045 208 V CA 2.584 64.942 62.300 0.097 0.000 1.024 208 V CB -1.637 30.284 31.823 0.164 0.000 0.651 208 V HN 0.368 nan 8.190 nan 0.000 0.449 209 T N -0.872 113.602 114.554 -0.134 0.000 2.788 209 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 209 T C 1.950 176.579 174.700 -0.120 0.000 1.044 209 T CA 1.768 63.781 62.100 -0.145 0.000 1.139 209 T CB -0.565 68.122 68.868 -0.301 0.000 0.867 209 T HN 0.607 nan 8.240 nan 0.000 0.454 210 S N 1.080 116.674 115.700 -0.177 0.000 2.436 210 S HA 0.148 4.618 4.470 -0.000 0.000 0.228 210 S C 2.044 176.485 174.600 -0.266 0.000 1.014 210 S CA 0.288 58.364 58.200 -0.208 0.000 0.950 210 S CB -0.712 62.340 63.200 -0.246 0.000 0.784 210 S HN 0.570 nan 8.310 nan 0.000 0.504 211 I N -0.574 119.783 120.570 -0.355 0.000 2.480 211 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 211 I C 1.713 177.507 176.117 -0.540 0.000 1.124 211 I CA 1.080 62.056 61.300 -0.540 0.000 1.444 211 I CB -0.121 37.389 38.000 -0.816 0.000 1.098 211 I HN 0.257 nan 8.210 nan 0.000 0.428 212 Y N 0.493 120.751 120.300 -0.070 0.000 2.458 212 Y HA 0.316 4.865 4.550 -0.000 0.000 0.254 212 Y C 1.640 177.521 175.900 -0.032 0.000 1.120 212 Y CA -0.455 57.633 58.100 -0.021 0.000 1.282 212 Y CB -0.036 38.432 38.460 0.013 0.000 1.109 212 Y HN -0.037 nan 8.280 nan 0.000 0.526 213 G N 0.552 109.374 108.800 0.037 0.000 2.378 213 G HA2 0.110 4.070 3.960 -0.000 0.000 0.255 213 G HA3 0.110 4.070 3.960 -0.000 0.000 0.255 213 G C 0.486 175.383 174.900 -0.005 0.000 1.270 213 G CA -0.125 44.983 45.100 0.012 0.000 0.876 213 G HN 0.241 nan 8.290 nan 0.000 0.521 214 E N 1.582 121.787 120.200 0.008 0.000 2.190 214 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 214 E C 0.825 177.420 176.600 -0.008 0.000 0.978 214 E CA 0.588 56.989 56.400 0.001 0.000 0.839 214 E CB 0.221 29.927 29.700 0.011 0.000 0.787 214 E HN 0.489 nan 8.360 nan 0.000 0.473 215 N N 0.000 118.697 118.700 -0.006 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 215 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667