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 1lih_1_A DATA FIRST_RESID 25 DATA SEQUENCE MGGLLFSSLQ HCQQGFVISN ELRQQQSELT STWDLMLQTR INLSRSAARM DATA SEQUENCE MMDASNQQSS AKTDLLQNAK TTLAQAAAHY ANFKNMTPLP AMAEASANVD DATA SEQUENCE EKYQRYQAAL AELIQFLDNG NMDAYFAQPT QGMQNALGEA LGNYARVSEN DATA SEQUENCE LYRQTFDQSA 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.250 176.300 -0.083 0.000 1.140 25 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 25 M CB 0.000 32.510 32.600 -0.151 0.000 1.302 26 G N -1.405 107.360 108.800 -0.059 0.000 2.682 26 G HA2 0.699 4.659 3.960 0.000 0.000 0.303 26 G HA3 0.699 4.659 3.960 0.000 0.000 0.303 26 G C -0.179 174.703 174.900 -0.030 0.000 1.341 26 G CA 0.730 45.808 45.100 -0.037 0.000 0.784 26 G HN 1.536 nan 8.290 nan 0.000 0.497 27 G N -0.983 107.809 108.800 -0.014 0.000 2.552 27 G HA2 0.103 4.063 3.960 0.000 0.000 0.265 27 G HA3 0.103 4.063 3.960 0.000 0.000 0.265 27 G C 0.372 175.264 174.900 -0.014 0.000 1.234 27 G CA 0.511 45.605 45.100 -0.010 0.000 0.944 27 G HN 1.946 nan 8.290 nan 0.000 0.568 28 L N -0.518 120.697 121.223 -0.014 0.000 2.395 28 L HA 0.532 4.872 4.340 0.000 0.000 0.268 28 L C 1.471 178.309 176.870 -0.052 0.000 1.223 28 L CA -0.449 54.384 54.840 -0.012 0.000 1.093 28 L CB -0.094 41.966 42.059 0.001 0.000 1.349 28 L HN 0.413 nan 8.230 nan 0.000 0.427 29 L N 0.687 121.836 121.223 -0.124 0.000 2.130 29 L HA 0.298 4.638 4.340 0.000 0.000 0.200 29 L C 0.547 177.104 176.870 -0.523 0.000 1.075 29 L CA 1.189 55.794 54.840 -0.393 0.000 0.768 29 L CB -0.653 40.986 42.059 -0.700 0.000 0.933 29 L HN 0.397 nan 8.230 nan 0.000 0.451 30 F N -0.768 119.275 119.950 0.156 0.000 2.495 30 F HA 0.328 4.855 4.527 0.000 0.000 0.327 30 F C 1.630 177.565 175.800 0.225 0.000 1.103 30 F CA -0.559 57.609 58.000 0.281 0.000 0.949 30 F CB 1.329 40.413 39.000 0.141 0.000 1.142 30 F HN -0.212 nan 8.300 nan 0.000 0.457 31 S N 0.551 116.503 115.700 0.419 0.000 2.419 31 S HA -0.025 4.445 4.470 0.000 0.000 0.233 31 S C 0.286 174.987 174.600 0.167 0.000 1.016 31 S CA 1.058 59.353 58.200 0.157 0.000 0.974 31 S CB -0.329 62.864 63.200 -0.011 0.000 0.786 31 S HN 0.694 nan 8.310 nan 0.000 0.492 32 S N -1.336 114.501 115.700 0.229 0.000 2.643 32 S HA 0.359 4.829 4.470 0.000 0.000 0.266 32 S C 0.172 174.834 174.600 0.102 0.000 1.130 32 S CA -0.817 57.462 58.200 0.133 0.000 0.817 32 S CB 0.555 63.815 63.200 0.100 0.000 1.107 32 S HN 0.052 nan 8.310 nan 0.000 0.471 33 L N 0.908 122.156 121.223 0.041 0.000 2.012 33 L HA -0.146 4.194 4.340 0.000 0.000 0.210 33 L C 2.802 179.664 176.870 -0.015 0.000 1.073 33 L CA 1.914 56.746 54.840 -0.012 0.000 0.748 33 L CB -0.400 41.648 42.059 -0.019 0.000 0.891 33 L HN 0.872 nan 8.230 nan 0.000 0.431 34 Q N -0.413 119.404 119.800 0.028 0.000 2.061 34 Q HA -0.322 4.018 4.340 0.000 0.000 0.204 34 Q C 2.107 178.151 176.000 0.074 0.000 0.984 34 Q CA 2.309 58.137 55.803 0.041 0.000 0.846 34 Q CB -0.357 28.413 28.738 0.052 0.000 0.902 34 Q HN 0.606 nan 8.270 nan 0.000 0.421 35 H N -0.420 118.660 119.070 0.016 0.000 2.387 35 H HA -0.088 4.468 4.556 0.000 0.000 0.299 35 H C 2.259 177.570 175.328 -0.028 0.000 1.090 35 H CA 1.746 57.825 56.048 0.051 0.000 1.332 35 H CB -0.665 29.178 29.762 0.136 0.000 1.386 35 H HN 0.354 nan 8.280 nan 0.000 0.516 36 C N 0.160 119.276 119.300 -0.307 0.000 2.453 36 C HA -0.096 4.364 4.460 0.000 0.000 0.277 36 C C 2.731 177.454 174.990 -0.445 0.000 1.262 36 C CA 1.455 59.959 59.018 -0.857 0.000 1.718 36 C CB -0.990 26.305 27.740 -0.742 0.000 2.031 36 C HN 0.698 nan 8.230 nan 0.000 0.480 37 Q N -0.249 119.425 119.800 -0.210 0.000 2.181 37 Q HA -0.272 4.068 4.340 0.000 0.000 0.205 37 Q C 2.304 178.320 176.000 0.027 0.000 0.980 37 Q CA 1.899 57.665 55.803 -0.061 0.000 0.862 37 Q CB -0.249 28.465 28.738 -0.040 0.000 0.905 37 Q HN 0.797 nan 8.270 nan 0.000 0.429 38 Q N -0.998 118.791 119.800 -0.018 0.000 2.084 38 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 38 Q C 1.842 177.837 176.000 -0.009 0.000 0.978 38 Q CA 1.504 57.313 55.803 0.011 0.000 0.844 38 Q CB -0.216 28.548 28.738 0.042 0.000 0.898 38 Q HN 0.461 nan 8.270 nan 0.000 0.426 39 G N -0.045 108.708 108.800 -0.077 0.000 2.421 39 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 39 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 39 G C 1.135 176.042 174.900 0.011 0.000 1.143 39 G CA 0.452 45.526 45.100 -0.043 0.000 0.784 39 G HN 0.468 nan 8.290 nan 0.000 0.541 40 F N 1.527 121.412 119.950 -0.108 0.000 2.102 40 F HA -0.115 4.412 4.527 0.000 0.000 0.298 40 F C 2.630 178.425 175.800 -0.008 0.000 1.105 40 F CA 1.552 59.523 58.000 -0.049 0.000 1.239 40 F CB -0.354 38.596 39.000 -0.084 0.000 0.991 40 F HN -0.004 nan 8.300 nan 0.000 0.474 41 V N 1.019 120.856 119.914 -0.129 0.000 2.332 41 V HA -0.336 3.784 4.120 0.000 0.000 0.248 41 V C 2.447 178.421 176.094 -0.199 0.000 1.055 41 V CA 2.214 64.394 62.300 -0.199 0.000 1.038 41 V CB -0.653 31.175 31.823 0.008 0.000 0.651 41 V HN 0.422 nan 8.190 nan 0.000 0.450 42 I N -0.242 120.263 120.570 -0.110 0.000 2.163 42 I HA -0.182 3.988 4.170 0.000 0.000 0.240 42 I C 2.537 178.621 176.117 -0.055 0.000 1.081 42 I CA 1.643 62.910 61.300 -0.056 0.000 1.353 42 I CB -0.386 37.606 38.000 -0.014 0.000 1.054 42 I HN 0.255 nan 8.210 nan 0.000 0.407 43 S N 0.472 116.148 115.700 -0.041 0.000 2.399 43 S HA -0.190 4.280 4.470 0.000 0.000 0.231 43 S C 1.782 176.328 174.600 -0.089 0.000 1.022 43 S CA 1.346 59.580 58.200 0.057 0.000 0.983 43 S CB -0.567 62.761 63.200 0.214 0.000 0.803 43 S HN 0.490 nan 8.310 nan 0.000 0.480 44 N N 0.703 119.198 118.700 -0.343 0.000 2.270 44 N HA -0.110 4.630 4.740 0.000 0.000 0.181 44 N C 1.608 177.017 175.510 -0.168 0.000 1.016 44 N CA 0.693 53.528 53.050 -0.359 0.000 0.870 44 N CB 0.081 38.111 38.487 -0.761 0.000 0.979 44 N HN 0.253 nan 8.380 nan 0.000 0.431 45 E N 1.076 121.196 120.200 -0.133 0.000 2.028 45 E HA -0.127 4.223 4.350 0.000 0.000 0.191 45 E C 2.114 178.719 176.600 0.008 0.000 0.988 45 E CA 0.501 56.871 56.400 -0.050 0.000 0.799 45 E CB -0.384 29.291 29.700 -0.042 0.000 0.755 45 E HN 0.254 nan 8.360 nan 0.000 0.447 46 L N 1.374 122.608 121.223 0.019 0.000 2.021 46 L HA -0.227 4.113 4.340 0.000 0.000 0.215 46 L C 2.616 179.530 176.870 0.074 0.000 1.074 46 L CA 1.747 56.630 54.840 0.072 0.000 0.760 46 L CB -0.684 41.419 42.059 0.074 0.000 0.889 46 L HN 0.099 nan 8.230 nan 0.000 0.433 47 R N -0.965 119.551 120.500 0.026 0.000 2.083 47 R HA -0.215 4.126 4.340 0.000 0.000 0.237 47 R C 2.252 178.574 176.300 0.036 0.000 1.137 47 R CA 1.882 57.991 56.100 0.015 0.000 0.951 47 R CB -0.142 30.152 30.300 -0.009 0.000 0.851 47 R HN 0.516 nan 8.270 nan 0.000 0.434 48 Q N -0.348 119.474 119.800 0.037 0.000 2.083 48 Q HA -0.165 4.175 4.340 0.000 0.000 0.198 48 Q C 2.253 178.310 176.000 0.094 0.000 0.969 48 Q CA 1.413 57.245 55.803 0.049 0.000 0.838 48 Q CB 0.059 28.815 28.738 0.030 0.000 0.900 48 Q HN 0.473 nan 8.270 nan 0.000 0.436 49 Q N 0.471 120.353 119.800 0.137 0.000 2.002 49 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 49 Q C 2.138 178.258 176.000 0.200 0.000 0.988 49 Q CA 1.709 57.673 55.803 0.269 0.000 0.843 49 Q CB -0.078 28.875 28.738 0.358 0.000 0.908 49 Q HN 0.263 nan 8.270 nan 0.000 0.420 50 Q N 0.022 119.915 119.800 0.156 0.000 2.112 50 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 50 Q C 2.040 178.036 176.000 -0.007 0.000 0.987 50 Q CA 1.939 57.772 55.803 0.050 0.000 0.858 50 Q CB -0.083 28.713 28.738 0.098 0.000 0.905 50 Q HN 0.188 nan 8.270 nan 0.000 0.420 51 S N 0.205 115.919 115.700 0.023 0.000 2.370 51 S HA -0.167 4.303 4.470 0.000 0.000 0.226 51 S C 1.626 176.222 174.600 -0.008 0.000 1.033 51 S CA 1.295 59.501 58.200 0.010 0.000 1.011 51 S CB -0.269 62.954 63.200 0.038 0.000 0.852 51 S HN 0.417 nan 8.310 nan 0.000 0.457 52 E N 1.269 121.490 120.200 0.035 0.000 2.047 52 E HA -0.025 4.325 4.350 0.000 0.000 0.191 52 E C 2.179 178.729 176.600 -0.084 0.000 0.987 52 E CA 0.693 57.131 56.400 0.063 0.000 0.799 52 E CB -0.549 29.242 29.700 0.151 0.000 0.752 52 E HN 0.455 nan 8.360 nan 0.000 0.449 53 L N 0.733 121.812 121.223 -0.239 0.000 2.046 53 L HA -0.176 4.164 4.340 0.000 0.000 0.208 53 L C 2.541 179.326 176.870 -0.142 0.000 1.077 53 L CA 1.436 56.069 54.840 -0.346 0.000 0.747 53 L CB -0.754 40.921 42.059 -0.640 0.000 0.896 53 L HN 0.137 nan 8.230 nan 0.000 0.432 54 T N -0.816 113.673 114.554 -0.109 0.000 2.674 54 T HA -0.168 4.182 4.350 0.000 0.000 0.265 54 T C 2.101 176.781 174.700 -0.034 0.000 1.039 54 T CA 1.841 63.924 62.100 -0.028 0.000 1.150 54 T CB -0.129 68.722 68.868 -0.028 0.000 0.864 54 T HN 0.296 nan 8.240 nan 0.000 0.427 55 S N 1.006 116.608 115.700 -0.163 0.000 2.402 55 S HA -0.083 4.387 4.470 0.000 0.000 0.229 55 S C 2.339 176.806 174.600 -0.223 0.000 1.021 55 S CA 1.191 59.191 58.200 -0.334 0.000 0.974 55 S CB -0.549 62.061 63.200 -0.983 0.000 0.800 55 S HN 0.541 nan 8.310 nan 0.000 0.484 56 T N 0.936 115.446 114.554 -0.074 0.000 2.777 56 T HA -0.109 4.241 4.350 0.000 0.000 0.266 56 T C 1.321 176.152 174.700 0.217 0.000 1.040 56 T CA 0.772 62.938 62.100 0.111 0.000 1.141 56 T CB -0.315 68.653 68.868 0.166 0.000 0.868 56 T HN 0.596 nan 8.240 nan 0.000 0.444 57 W N 2.009 123.303 121.300 -0.010 0.000 2.358 57 W HA -0.187 4.473 4.660 0.000 0.000 0.303 57 W C 2.124 178.656 176.519 0.021 0.000 1.208 57 W CA 1.318 58.678 57.345 0.024 0.000 1.274 57 W CB -0.110 29.341 29.460 -0.014 0.000 1.138 57 W HN 0.271 nan 8.180 nan 0.000 0.515 58 D N 0.666 121.112 120.400 0.078 0.000 2.097 58 D HA -0.200 4.440 4.640 0.000 0.000 0.195 58 D C 1.925 178.174 176.300 -0.085 0.000 0.989 58 D CA 1.386 55.347 54.000 -0.064 0.000 0.827 58 D CB -0.488 40.297 40.800 -0.025 0.000 0.966 58 D HN -0.015 nan 8.370 nan 0.000 0.456 59 L N 0.075 121.280 121.223 -0.029 0.000 2.478 59 L HA 0.143 4.483 4.340 0.000 0.000 0.223 59 L C 2.284 179.131 176.870 -0.039 0.000 1.140 59 L CA 0.806 55.635 54.840 -0.019 0.000 0.842 59 L CB -0.827 41.255 42.059 0.039 0.000 0.953 59 L HN 0.238 nan 8.230 nan 0.000 0.452 60 M N -2.025 117.551 119.600 -0.040 0.000 2.287 60 M HA -0.128 4.352 4.480 0.000 0.000 0.266 60 M C 1.900 178.110 176.300 -0.150 0.000 1.079 60 M CA 0.951 56.201 55.300 -0.082 0.000 1.146 60 M CB -0.099 32.535 32.600 0.058 0.000 1.374 60 M HN 0.116 nan 8.290 nan 0.000 0.435 61 L N 0.554 121.608 121.223 -0.281 0.000 2.017 61 L HA -0.202 4.138 4.340 0.000 0.000 0.208 61 L C 2.393 179.165 176.870 -0.163 0.000 1.073 61 L CA 1.919 56.580 54.840 -0.297 0.000 0.745 61 L CB -1.097 40.673 42.059 -0.482 0.000 0.894 61 L HN 0.344 nan 8.230 nan 0.000 0.432 62 Q N -1.481 118.243 119.800 -0.127 0.000 2.181 62 Q HA -0.198 4.142 4.340 0.000 0.000 0.205 62 Q C 2.002 177.962 176.000 -0.067 0.000 0.980 62 Q CA 1.955 57.711 55.803 -0.079 0.000 0.862 62 Q CB -0.373 28.331 28.738 -0.056 0.000 0.905 62 Q HN 0.515 nan 8.270 nan 0.000 0.429 63 T N 0.614 115.119 114.554 -0.082 0.000 2.737 63 T HA -0.150 4.200 4.350 0.000 0.000 0.265 63 T C 1.722 176.379 174.700 -0.073 0.000 1.038 63 T CA 1.382 63.433 62.100 -0.081 0.000 1.144 63 T CB -0.172 68.625 68.868 -0.118 0.000 0.866 63 T HN 0.181 nan 8.240 nan 0.000 0.434 64 R N 1.007 121.462 120.500 -0.075 0.000 2.091 64 R HA -0.007 4.333 4.340 0.000 0.000 0.238 64 R C 2.184 178.481 176.300 -0.006 0.000 1.136 64 R CA 1.398 57.481 56.100 -0.029 0.000 0.959 64 R CB -0.769 29.529 30.300 -0.002 0.000 0.856 64 R HN 0.432 nan 8.270 nan 0.000 0.437 65 I N 0.610 121.163 120.570 -0.027 0.000 2.142 65 I HA -0.287 3.883 4.170 0.000 0.000 0.240 65 I C 1.602 177.711 176.117 -0.013 0.000 1.078 65 I CA 1.385 62.675 61.300 -0.017 0.000 1.343 65 I CB -0.441 37.539 38.000 -0.032 0.000 1.046 65 I HN 0.248 nan 8.210 nan 0.000 0.405 66 N N 0.614 119.299 118.700 -0.024 0.000 2.430 66 N HA -0.136 4.604 4.740 0.000 0.000 0.186 66 N C 1.663 177.158 175.510 -0.025 0.000 1.032 66 N CA 1.057 54.092 53.050 -0.025 0.000 0.893 66 N CB -0.131 38.337 38.487 -0.031 0.000 0.957 66 N HN 0.200 nan 8.380 nan 0.000 0.442 67 L N 0.612 121.831 121.223 -0.006 0.000 2.068 67 L HA 0.065 4.405 4.340 0.000 0.000 0.204 67 L C 2.306 179.164 176.870 -0.020 0.000 1.076 67 L CA 1.124 55.971 54.840 0.012 0.000 0.753 67 L CB -1.274 40.848 42.059 0.105 0.000 0.910 67 L HN -0.008 nan 8.230 nan 0.000 0.439 68 S N -0.220 115.510 115.700 0.049 0.000 2.372 68 S HA -0.241 4.229 4.470 0.000 0.000 0.227 68 S C 1.958 176.547 174.600 -0.017 0.000 1.044 68 S CA 1.572 59.797 58.200 0.041 0.000 1.050 68 S CB -0.176 63.061 63.200 0.062 0.000 0.901 68 S HN 0.428 nan 8.310 nan 0.000 0.447 69 R N 0.652 121.140 120.500 -0.021 0.000 2.148 69 R HA 0.108 4.448 4.340 0.000 0.000 0.223 69 R C 2.491 178.762 176.300 -0.048 0.000 1.088 69 R CA 1.144 57.229 56.100 -0.025 0.000 0.985 69 R CB -0.408 29.881 30.300 -0.018 0.000 0.880 69 R HN 0.238 nan 8.270 nan 0.000 0.451 70 S N 1.667 117.323 115.700 -0.074 0.000 2.344 70 S HA -0.144 4.326 4.470 0.000 0.000 0.217 70 S C 2.283 176.802 174.600 -0.135 0.000 1.033 70 S CA 1.289 59.432 58.200 -0.095 0.000 1.017 70 S CB -0.391 62.751 63.200 -0.097 0.000 0.941 70 S HN 0.477 nan 8.310 nan 0.000 0.430 71 A N 1.723 124.395 122.820 -0.246 0.000 1.917 71 A HA -0.074 4.246 4.320 0.000 0.000 0.219 71 A C 2.351 179.864 177.584 -0.119 0.000 1.182 71 A CA 2.101 53.932 52.037 -0.343 0.000 0.633 71 A CB -1.230 17.327 19.000 -0.739 0.000 0.819 71 A HN 0.550 nan 8.150 nan 0.000 0.448 72 A N -0.600 122.185 122.820 -0.058 0.000 1.898 72 A HA -0.133 4.187 4.320 0.000 0.000 0.216 72 A C 2.211 179.788 177.584 -0.011 0.000 1.181 72 A CA 1.483 53.520 52.037 0.001 0.000 0.620 72 A CB -0.457 18.551 19.000 0.014 0.000 0.819 72 A HN 0.556 nan 8.150 nan 0.000 0.442 73 R N -1.058 119.426 120.500 -0.027 0.000 2.091 73 R HA -0.122 4.218 4.340 0.000 0.000 0.238 73 R C 2.264 178.550 176.300 -0.023 0.000 1.136 73 R CA 1.845 57.931 56.100 -0.023 0.000 0.959 73 R CB -0.408 29.875 30.300 -0.028 0.000 0.856 73 R HN 0.556 nan 8.270 nan 0.000 0.437 74 M N -0.284 119.294 119.600 -0.037 0.000 2.080 74 M HA -0.196 4.284 4.480 0.000 0.000 0.260 74 M C 2.179 178.474 176.300 -0.009 0.000 1.068 74 M CA 1.771 57.052 55.300 -0.032 0.000 1.109 74 M CB -0.126 32.442 32.600 -0.054 0.000 1.342 74 M HN 0.172 nan 8.290 nan 0.000 0.405 75 M N -0.980 118.622 119.600 0.003 0.000 2.630 75 M HA -0.053 4.427 4.480 0.000 0.000 0.254 75 M C 0.975 177.280 176.300 0.010 0.000 1.092 75 M CA 0.682 55.995 55.300 0.021 0.000 1.087 75 M CB -0.159 32.473 32.600 0.053 0.000 1.453 75 M HN 0.251 nan 8.290 nan 0.000 0.509 76 M N 0.746 120.348 119.600 0.003 0.000 3.168 76 M HA 0.023 4.503 4.480 0.000 0.000 0.202 76 M C -0.472 175.828 176.300 -0.001 0.000 1.310 76 M CA 0.120 55.421 55.300 0.001 0.000 1.302 76 M CB -0.860 31.739 32.600 -0.001 0.000 1.484 76 M HN -0.011 nan 8.290 nan 0.000 0.434 77 D N -0.425 119.974 120.400 -0.001 0.000 2.344 77 D HA 0.506 5.146 4.640 0.000 0.000 0.244 77 D C 0.503 176.801 176.300 -0.003 0.000 1.134 77 D CA 0.675 54.673 54.000 -0.002 0.000 0.930 77 D CB 1.053 41.852 40.800 -0.001 0.000 1.175 77 D HN 0.357 nan 8.370 nan 0.000 0.437 78 A N 0.375 123.193 122.820 -0.003 0.000 3.552 78 A HA 0.132 4.452 4.320 0.000 0.000 0.204 78 A C 0.819 178.400 177.584 -0.004 0.000 1.316 78 A CA 0.709 52.744 52.037 -0.003 0.000 1.186 78 A CB -0.872 18.126 19.000 -0.003 0.000 0.829 78 A HN 0.678 nan 8.150 nan 0.000 0.395 79 S N -1.060 114.638 115.700 -0.005 0.000 3.598 79 S HA -0.110 4.360 4.470 0.000 0.000 0.633 79 S C -0.422 174.175 174.600 -0.006 0.000 2.409 79 S CA 0.635 58.831 58.200 -0.006 0.000 2.818 79 S CB -0.861 62.335 63.200 -0.007 0.000 0.322 79 S HN 1.431 nan 8.310 nan 0.000 1.609 80 N N 0.353 119.049 118.700 -0.006 0.000 2.905 80 N HA 0.297 5.037 4.740 0.000 0.000 0.255 80 N C -0.222 175.284 175.510 -0.006 0.000 1.199 80 N CA 0.375 53.421 53.050 -0.006 0.000 0.911 80 N CB 1.467 39.950 38.487 -0.006 0.000 1.550 80 N HN 0.599 nan 8.380 nan 0.000 0.599 81 Q N 0.465 120.262 119.800 -0.005 0.000 2.159 81 Q HA -0.298 4.042 4.340 0.000 0.000 0.399 81 Q C -0.977 175.020 176.000 -0.006 0.000 0.621 81 Q CA 1.885 57.685 55.803 -0.005 0.000 0.969 81 Q CB -0.606 28.129 28.738 -0.005 0.000 2.401 81 Q HN 0.625 nan 8.270 nan 0.000 0.869 82 Q N -0.837 118.959 119.800 -0.007 0.000 2.353 82 Q HA 0.608 4.948 4.340 0.000 0.000 0.268 82 Q C -0.457 175.537 176.000 -0.011 0.000 1.045 82 Q CA 0.525 56.324 55.803 -0.008 0.000 0.811 82 Q CB 1.884 30.617 28.738 -0.007 0.000 1.305 82 Q HN 0.640 nan 8.270 nan 0.000 0.447 83 S N 0.103 115.795 115.700 -0.013 0.000 3.113 83 S HA 0.024 4.494 4.470 0.000 0.000 0.265 83 S C 1.241 175.827 174.600 -0.023 0.000 1.079 83 S CA 0.567 58.756 58.200 -0.018 0.000 0.892 83 S CB -0.231 62.959 63.200 -0.017 0.000 0.880 83 S HN 0.470 nan 8.310 nan 0.000 0.444 84 S N 3.554 119.242 115.700 -0.020 0.000 2.309 84 S HA 0.360 4.830 4.470 0.000 0.000 0.206 84 S C 2.201 176.790 174.600 -0.018 0.000 1.028 84 S CA 0.696 58.882 58.200 -0.023 0.000 0.972 84 S CB -1.331 61.860 63.200 -0.015 0.000 0.961 84 S HN 0.803 nan 8.310 nan 0.000 0.449 85 A N 2.148 124.963 122.820 -0.010 0.000 1.858 85 A HA 0.102 4.422 4.320 0.000 0.000 0.216 85 A C 1.217 178.795 177.584 -0.010 0.000 1.190 85 A CA 1.064 53.098 52.037 -0.006 0.000 0.617 85 A CB -0.286 18.714 19.000 -0.001 0.000 0.827 85 A HN 0.376 nan 8.150 nan 0.000 0.443 86 K N -1.956 118.438 120.400 -0.010 0.000 2.352 86 K HA 0.714 5.034 4.320 0.000 0.000 0.240 86 K C -0.439 176.153 176.600 -0.013 0.000 1.017 86 K CA 0.060 56.340 56.287 -0.012 0.000 0.851 86 K CB 1.653 34.147 32.500 -0.009 0.000 1.261 86 K HN 0.368 nan 8.250 nan 0.000 0.451 87 T N -0.301 114.244 114.554 -0.014 0.000 2.584 87 T HA -0.074 4.276 4.350 0.000 0.000 0.134 87 T C -0.561 174.129 174.700 -0.017 0.000 2.335 87 T CA -0.338 61.753 62.100 -0.014 0.000 1.038 87 T CB -0.789 68.071 68.868 -0.014 0.000 2.554 87 T HN 0.670 nan 8.240 nan 0.000 0.255 88 D N -0.605 119.784 120.400 -0.018 0.000 2.453 88 D HA 0.176 4.816 4.640 0.000 0.000 0.256 88 D C 1.628 177.916 176.300 -0.020 0.000 1.152 88 D CA -0.230 53.760 54.000 -0.017 0.000 0.818 88 D CB 0.487 41.279 40.800 -0.014 0.000 1.259 88 D HN 0.122 nan 8.370 nan 0.000 0.531 89 L N 1.376 122.585 121.223 -0.023 0.000 2.056 89 L HA 0.038 4.378 4.340 0.000 0.000 0.207 89 L C 2.207 179.058 176.870 -0.031 0.000 1.078 89 L CA 1.376 56.199 54.840 -0.027 0.000 0.749 89 L CB -0.735 41.306 42.059 -0.031 0.000 0.901 89 L HN 0.024 nan 8.230 nan 0.000 0.433 90 L N -1.477 119.726 121.223 -0.033 0.000 2.141 90 L HA -0.197 4.143 4.340 0.000 0.000 0.209 90 L C 2.456 179.307 176.870 -0.032 0.000 1.094 90 L CA 0.701 55.520 54.840 -0.035 0.000 0.763 90 L CB -0.311 41.727 42.059 -0.034 0.000 0.908 90 L HN 0.321 nan 8.230 nan 0.000 0.437 91 Q N 0.657 120.442 119.800 -0.026 0.000 2.119 91 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 91 Q C 1.781 177.768 176.000 -0.022 0.000 0.972 91 Q CA 1.759 57.549 55.803 -0.022 0.000 0.847 91 Q CB -0.109 28.619 28.738 -0.018 0.000 0.903 91 Q HN 0.502 nan 8.270 nan 0.000 0.433 92 N N -0.480 118.207 118.700 -0.022 0.000 2.069 92 N HA -0.174 4.566 4.740 0.000 0.000 0.191 92 N C 1.579 177.074 175.510 -0.025 0.000 1.031 92 N CA 1.327 54.365 53.050 -0.020 0.000 0.852 92 N CB -0.284 38.191 38.487 -0.020 0.000 1.018 92 N HN 0.320 nan 8.380 nan 0.000 0.423 93 A N 1.360 124.160 122.820 -0.033 0.000 1.902 93 A HA -0.157 4.163 4.320 0.000 0.000 0.217 93 A C 2.012 179.569 177.584 -0.045 0.000 1.181 93 A CA 1.412 53.423 52.037 -0.043 0.000 0.623 93 A CB -0.332 18.640 19.000 -0.047 0.000 0.818 93 A HN 0.185 nan 8.150 nan 0.000 0.443 94 K N -1.084 119.292 120.400 -0.040 0.000 2.097 94 K HA -0.070 4.250 4.320 0.000 0.000 0.205 94 K C 2.121 178.705 176.600 -0.027 0.000 1.050 94 K CA 1.640 57.904 56.287 -0.039 0.000 0.938 94 K CB -0.335 32.144 32.500 -0.034 0.000 0.718 94 K HN 0.446 nan 8.250 nan 0.000 0.442 95 T N 0.651 115.194 114.554 -0.019 0.000 2.746 95 T HA -0.126 4.224 4.350 0.000 0.000 0.267 95 T C 2.019 176.719 174.700 -0.000 0.000 1.039 95 T CA 1.962 64.058 62.100 -0.008 0.000 1.142 95 T CB -0.332 68.531 68.868 -0.007 0.000 0.866 95 T HN 0.478 nan 8.240 nan 0.000 0.444 96 T N 0.800 115.350 114.554 -0.008 0.000 2.951 96 T HA 0.171 4.521 4.350 0.000 0.000 0.268 96 T C 1.972 176.676 174.700 0.006 0.000 1.073 96 T CA 0.322 62.424 62.100 0.003 0.000 1.134 96 T CB -0.386 68.473 68.868 -0.015 0.000 0.884 96 T HN 0.185 nan 8.240 nan 0.000 0.479 97 L N 0.766 121.977 121.223 -0.021 0.000 2.044 97 L HA 0.091 4.431 4.340 0.000 0.000 0.205 97 L C 3.050 179.926 176.870 0.010 0.000 1.075 97 L CA 1.578 56.399 54.840 -0.032 0.000 0.747 97 L CB -0.796 41.218 42.059 -0.075 0.000 0.903 97 L HN 0.401 nan 8.230 nan 0.000 0.435 98 A N -0.985 121.838 122.820 0.006 0.000 2.121 98 A HA -0.220 4.100 4.320 0.000 0.000 0.218 98 A C 2.016 179.627 177.584 0.045 0.000 1.154 98 A CA 1.225 53.275 52.037 0.022 0.000 0.679 98 A CB -0.283 18.721 19.000 0.007 0.000 0.795 98 A HN 0.581 nan 8.150 nan 0.000 0.458 99 Q N -0.875 118.961 119.800 0.060 0.000 2.163 99 Q HA 0.097 4.437 4.340 0.000 0.000 0.198 99 Q C 2.440 178.559 176.000 0.198 0.000 0.954 99 Q CA 0.895 56.756 55.803 0.096 0.000 0.851 99 Q CB -0.293 28.507 28.738 0.103 0.000 0.928 99 Q HN 0.655 nan 8.270 nan 0.000 0.459 100 A N 1.442 124.375 122.820 0.190 0.000 1.865 100 A HA -0.198 4.122 4.320 0.000 0.000 0.217 100 A C 2.299 180.058 177.584 0.292 0.000 1.191 100 A CA 1.800 53.986 52.037 0.249 0.000 0.623 100 A CB -1.048 18.064 19.000 0.185 0.000 0.826 100 A HN 0.400 nan 8.150 nan 0.000 0.444 101 A N -0.663 122.320 122.820 0.273 0.000 2.131 101 A HA 0.170 4.490 4.320 0.000 0.000 0.220 101 A C 2.301 180.011 177.584 0.210 0.000 1.158 101 A CA 1.993 54.220 52.037 0.317 0.000 0.665 101 A CB -0.726 18.418 19.000 0.240 0.000 0.795 101 A HN 1.035 nan 8.150 nan 0.000 0.460 102 A N -1.117 121.776 122.820 0.123 0.000 1.903 102 A HA 0.001 4.321 4.320 0.000 0.000 0.213 102 A C 1.885 179.447 177.584 -0.037 0.000 1.185 102 A CA 1.422 53.465 52.037 0.010 0.000 0.628 102 A CB -0.715 18.238 19.000 -0.080 0.000 0.830 102 A HN 0.635 nan 8.150 nan 0.000 0.446 103 H N -2.791 116.320 119.070 0.068 0.000 2.353 103 H HA -0.150 4.406 4.556 0.000 0.000 0.300 103 H C 1.905 177.254 175.328 0.035 0.000 1.090 103 H CA 2.225 58.302 56.048 0.048 0.000 1.327 103 H CB -0.218 29.580 29.762 0.059 0.000 1.383 103 H HN 0.603 nan 8.280 nan 0.000 0.508 104 Y N 0.793 121.137 120.300 0.073 0.000 2.274 104 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 104 Y C 2.447 178.350 175.900 0.005 0.000 1.145 104 Y CA 1.014 59.065 58.100 -0.081 0.000 1.203 104 Y CB -0.435 37.764 38.460 -0.435 0.000 0.984 104 Y HN 0.219 nan 8.280 nan 0.000 0.533 105 A N -0.003 122.820 122.820 0.005 0.000 1.930 105 A HA -0.199 4.121 4.320 0.000 0.000 0.217 105 A C 1.996 179.518 177.584 -0.103 0.000 1.175 105 A CA 1.780 53.787 52.037 -0.050 0.000 0.627 105 A CB -0.882 18.127 19.000 0.016 0.000 0.815 105 A HN 0.685 nan 8.150 nan 0.000 0.443 106 N N -1.209 117.451 118.700 -0.066 0.000 2.084 106 N HA -0.160 4.580 4.740 0.000 0.000 0.190 106 N C 1.553 177.016 175.510 -0.079 0.000 1.030 106 N CA 1.504 54.520 53.050 -0.057 0.000 0.849 106 N CB -0.328 38.151 38.487 -0.013 0.000 1.012 106 N HN 0.510 nan 8.380 nan 0.000 0.423 107 F N 2.479 122.275 119.950 -0.256 0.000 2.095 107 F HA -0.160 4.367 4.527 0.000 0.000 0.298 107 F C 2.023 177.611 175.800 -0.354 0.000 1.104 107 F CA 1.442 59.248 58.000 -0.323 0.000 1.232 107 F CB -0.013 38.706 39.000 -0.468 0.000 0.987 107 F HN -0.173 nan 8.300 nan 0.000 0.475 108 K N 0.538 120.631 120.400 -0.512 0.000 2.147 108 K HA -0.160 4.160 4.320 0.000 0.000 0.205 108 K C 1.637 178.051 176.600 -0.312 0.000 1.049 108 K CA 1.399 57.408 56.287 -0.462 0.000 0.936 108 K CB -0.920 31.405 32.500 -0.291 0.000 0.722 108 K HN 0.366 nan 8.250 nan 0.000 0.446 109 N N 0.046 118.606 118.700 -0.233 0.000 2.443 109 N HA -0.062 4.678 4.740 0.000 0.000 0.184 109 N C 0.388 175.796 175.510 -0.170 0.000 1.037 109 N CA 0.657 53.609 53.050 -0.163 0.000 0.896 109 N CB 0.007 38.429 38.487 -0.108 0.000 0.959 109 N HN 0.174 nan 8.380 nan 0.000 0.442 110 M N 0.071 119.525 119.600 -0.244 0.000 2.314 110 M HA 0.160 4.640 4.480 0.000 0.000 0.342 110 M C -0.022 176.154 176.300 -0.207 0.000 1.171 110 M CA -0.462 54.713 55.300 -0.207 0.000 1.098 110 M CB 1.225 33.692 32.600 -0.221 0.000 1.559 110 M HN -0.058 nan 8.290 nan 0.000 0.459 111 T N 2.822 117.296 114.554 -0.134 0.000 2.831 111 T HA 0.129 4.479 4.350 0.000 0.000 0.291 111 T C -2.397 172.234 174.700 -0.115 0.000 0.981 111 T CA -0.886 61.152 62.100 -0.103 0.000 1.174 111 T CB -0.789 68.038 68.868 -0.067 0.000 0.929 111 T HN 0.346 nan 8.240 nan 0.000 0.532 112 P HA 0.203 nan 4.420 nan 0.000 0.267 112 P C -0.553 176.722 177.300 -0.042 0.000 1.209 112 P CA -0.658 62.394 63.100 -0.079 0.000 0.763 112 P CB 0.318 31.979 31.700 -0.065 0.000 0.816 113 L N 7.803 129.013 121.223 -0.022 0.000 2.350 113 L HA 0.277 4.617 4.340 0.000 0.000 0.275 113 L C -1.164 175.696 176.870 -0.017 0.000 1.099 113 L CA -1.939 52.889 54.840 -0.020 0.000 0.808 113 L CB 0.077 42.125 42.059 -0.018 0.000 1.149 113 L HN 0.315 nan 8.230 nan 0.000 0.442 114 P HA -0.259 nan 4.420 nan 0.000 0.217 114 P C 1.197 178.487 177.300 -0.018 0.000 1.162 114 P CA 2.260 65.352 63.100 -0.014 0.000 0.901 114 P CB 0.237 31.929 31.700 -0.013 0.000 0.793 115 A N -1.817 120.987 122.820 -0.025 0.000 2.070 115 A HA -0.130 4.190 4.320 0.000 0.000 0.220 115 A C 1.904 179.453 177.584 -0.059 0.000 1.159 115 A CA 1.530 53.545 52.037 -0.037 0.000 0.656 115 A CB -0.947 18.028 19.000 -0.041 0.000 0.800 115 A HN 0.111 nan 8.150 nan 0.000 0.453 116 M N -1.564 118.003 119.600 -0.055 0.000 2.333 116 M HA 0.257 4.737 4.480 0.000 0.000 0.257 116 M C 2.036 178.336 176.300 0.000 0.000 1.078 116 M CA 0.747 55.997 55.300 -0.083 0.000 1.005 116 M CB -0.602 31.949 32.600 -0.082 0.000 1.444 116 M HN 0.420 nan 8.290 nan 0.000 0.496 117 A N 0.501 123.328 122.820 0.012 0.000 1.969 117 A HA -0.089 4.231 4.320 0.000 0.000 0.218 117 A C 2.058 179.674 177.584 0.054 0.000 1.169 117 A CA 1.214 53.274 52.037 0.039 0.000 0.635 117 A CB -0.168 18.842 19.000 0.016 0.000 0.810 117 A HN 0.342 nan 8.150 nan 0.000 0.445 118 E N 0.183 120.405 120.200 0.038 0.000 2.015 118 E HA -0.129 4.222 4.350 0.000 0.000 0.191 118 E C 2.455 179.103 176.600 0.080 0.000 0.991 118 E CA 1.181 57.609 56.400 0.047 0.000 0.802 118 E CB -0.817 28.899 29.700 0.026 0.000 0.759 118 E HN 0.517 nan 8.360 nan 0.000 0.447 119 A N 1.495 124.362 122.820 0.078 0.000 1.915 119 A HA -0.277 4.043 4.320 0.000 0.000 0.220 119 A C 2.542 180.297 177.584 0.285 0.000 1.198 119 A CA 2.584 54.703 52.037 0.138 0.000 0.647 119 A CB -0.817 18.214 19.000 0.051 0.000 0.825 119 A HN 0.234 nan 8.150 nan 0.000 0.456 120 S N -0.503 115.396 115.700 0.332 0.000 2.355 120 S HA 0.039 4.509 4.470 0.000 0.000 0.222 120 S C 2.320 177.087 174.600 0.279 0.000 1.031 120 S CA 1.147 59.610 58.200 0.438 0.000 0.993 120 S CB -0.524 62.909 63.200 0.389 0.000 0.859 120 S HN 0.865 nan 8.310 nan 0.000 0.453 121 A N 2.103 125.032 122.820 0.182 0.000 1.933 121 A HA -0.146 4.174 4.320 0.000 0.000 0.218 121 A C 1.913 179.576 177.584 0.132 0.000 1.175 121 A CA 1.880 54.001 52.037 0.141 0.000 0.628 121 A CB -0.793 18.262 19.000 0.093 0.000 0.814 121 A HN 0.514 nan 8.150 nan 0.000 0.444 122 N N -0.043 118.729 118.700 0.120 0.000 2.270 122 N HA -0.103 4.637 4.740 0.000 0.000 0.181 122 N C 1.365 176.933 175.510 0.098 0.000 1.016 122 N CA 1.590 54.694 53.050 0.090 0.000 0.870 122 N CB -0.277 38.252 38.487 0.071 0.000 0.979 122 N HN 0.152 nan 8.380 nan 0.000 0.431 123 V N 0.637 120.631 119.914 0.133 0.000 2.427 123 V HA -0.168 3.952 4.120 0.000 0.000 0.248 123 V C 2.122 178.308 176.094 0.154 0.000 1.051 123 V CA 1.928 64.292 62.300 0.107 0.000 1.048 123 V CB -0.640 31.207 31.823 0.040 0.000 0.666 123 V HN 0.473 nan 8.190 nan 0.000 0.456 124 D N -0.281 120.258 120.400 0.232 0.000 2.178 124 D HA -0.205 4.435 4.640 0.000 0.000 0.202 124 D C 2.143 178.552 176.300 0.181 0.000 0.974 124 D CA 1.236 55.400 54.000 0.274 0.000 0.841 124 D CB 0.222 41.198 40.800 0.294 0.000 0.953 124 D HN 0.590 nan 8.370 nan 0.000 0.478 125 E N 0.460 120.738 120.200 0.129 0.000 2.023 125 E HA -0.216 4.134 4.350 0.000 0.000 0.196 125 E C 1.779 178.416 176.600 0.063 0.000 1.003 125 E CA 1.132 57.584 56.400 0.087 0.000 0.809 125 E CB 0.144 29.885 29.700 0.067 0.000 0.755 125 E HN 0.025 nan 8.360 nan 0.000 0.449 126 K N -0.325 120.110 120.400 0.058 0.000 2.288 126 K HA -0.114 4.206 4.320 0.000 0.000 0.201 126 K C 1.725 178.359 176.600 0.056 0.000 1.048 126 K CA 0.834 57.145 56.287 0.039 0.000 0.956 126 K CB -0.474 32.032 32.500 0.010 0.000 0.746 126 K HN 0.289 nan 8.250 nan 0.000 0.461 127 Y N 1.140 121.409 120.300 -0.051 0.000 2.133 127 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 127 Y C 2.225 178.063 175.900 -0.104 0.000 1.134 127 Y CA 1.590 59.614 58.100 -0.127 0.000 1.133 127 Y CB -0.268 37.929 38.460 -0.439 0.000 0.987 127 Y HN -0.010 nan 8.280 nan 0.000 0.502 128 Q N 0.692 120.401 119.800 -0.150 0.000 2.152 128 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 128 Q C 2.288 178.175 176.000 -0.189 0.000 0.985 128 Q CA 2.045 57.742 55.803 -0.178 0.000 0.863 128 Q CB -0.195 28.558 28.738 0.025 0.000 0.904 128 Q HN 0.472 nan 8.270 nan 0.000 0.422 129 R N -1.696 118.748 120.500 -0.093 0.000 2.073 129 R HA -0.108 4.232 4.340 0.000 0.000 0.229 129 R C 1.952 178.242 176.300 -0.016 0.000 1.120 129 R CA 1.241 57.316 56.100 -0.041 0.000 0.967 129 R CB -0.356 29.951 30.300 0.012 0.000 0.862 129 R HN 0.312 nan 8.270 nan 0.000 0.436 130 Y N 2.229 122.414 120.300 -0.192 0.000 2.395 130 Y HA -0.134 4.416 4.550 0.000 0.000 0.293 130 Y C 2.531 178.282 175.900 -0.248 0.000 1.123 130 Y CA 1.027 59.027 58.100 -0.167 0.000 1.227 130 Y CB -0.227 38.185 38.460 -0.079 0.000 1.012 130 Y HN 0.021 nan 8.280 nan 0.000 0.552 131 Q N 0.619 120.112 119.800 -0.512 0.000 2.050 131 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 131 Q C 2.242 178.017 176.000 -0.375 0.000 0.980 131 Q CA 1.900 57.364 55.803 -0.565 0.000 0.840 131 Q CB -0.544 27.747 28.738 -0.745 0.000 0.898 131 Q HN 0.485 nan 8.270 nan 0.000 0.424 132 A N 1.375 124.022 122.820 -0.288 0.000 1.865 132 A HA -0.115 4.205 4.320 0.000 0.000 0.217 132 A C 2.468 179.930 177.584 -0.204 0.000 1.191 132 A CA 2.645 54.566 52.037 -0.194 0.000 0.623 132 A CB -1.269 17.651 19.000 -0.134 0.000 0.826 132 A HN 0.585 nan 8.150 nan 0.000 0.444 133 A N -0.858 121.853 122.820 -0.182 0.000 1.903 133 A HA -0.164 4.156 4.320 0.000 0.000 0.219 133 A C 2.100 179.534 177.584 -0.251 0.000 1.191 133 A CA 2.078 54.016 52.037 -0.166 0.000 0.638 133 A CB -0.643 18.326 19.000 -0.052 0.000 0.823 133 A HN 0.451 nan 8.150 nan 0.000 0.451 134 L N -0.773 120.237 121.223 -0.355 0.000 2.027 134 L HA -0.027 4.313 4.340 0.000 0.000 0.206 134 L C 2.989 179.697 176.870 -0.270 0.000 1.074 134 L CA 1.869 56.495 54.840 -0.357 0.000 0.745 134 L CB -1.154 40.593 42.059 -0.518 0.000 0.898 134 L HN 0.405 nan 8.230 nan 0.000 0.433 135 A N -1.033 121.630 122.820 -0.262 0.000 1.908 135 A HA -0.266 4.054 4.320 0.000 0.000 0.218 135 A C 2.279 179.702 177.584 -0.268 0.000 1.181 135 A CA 1.960 53.865 52.037 -0.220 0.000 0.627 135 A CB -0.543 18.346 19.000 -0.185 0.000 0.818 135 A HN 0.470 nan 8.150 nan 0.000 0.445 136 E N -0.295 119.694 120.200 -0.350 0.000 2.047 136 E HA -0.106 4.244 4.350 0.000 0.000 0.191 136 E C 1.921 178.003 176.600 -0.863 0.000 0.987 136 E CA 1.080 57.116 56.400 -0.606 0.000 0.799 136 E CB -0.260 29.065 29.700 -0.625 0.000 0.752 136 E HN 0.615 nan 8.360 nan 0.000 0.449 137 L N 0.630 121.534 121.223 -0.532 0.000 2.129 137 L HA -0.229 4.111 4.340 0.000 0.000 0.212 137 L C 2.276 179.081 176.870 -0.109 0.000 1.087 137 L CA 0.876 55.577 54.840 -0.233 0.000 0.757 137 L CB -0.410 41.629 42.059 -0.034 0.000 0.896 137 L HN 0.254 nan 8.230 nan 0.000 0.434 138 I N -0.742 119.725 120.570 -0.172 0.000 2.315 138 I HA -0.280 3.890 4.170 0.000 0.000 0.248 138 I C 2.477 178.543 176.117 -0.085 0.000 1.117 138 I CA 1.192 62.434 61.300 -0.097 0.000 1.404 138 I CB -0.152 37.786 38.000 -0.104 0.000 1.071 138 I HN 0.337 nan 8.210 nan 0.000 0.419 139 Q N -0.062 119.634 119.800 -0.173 0.000 2.123 139 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 139 Q C 2.127 178.145 176.000 0.031 0.000 0.966 139 Q CA 1.283 57.025 55.803 -0.102 0.000 0.845 139 Q CB -0.103 28.537 28.738 -0.164 0.000 0.907 139 Q HN 0.339 nan 8.270 nan 0.000 0.439 140 F N 0.679 120.638 119.950 0.015 0.000 2.120 140 F HA -0.210 4.317 4.527 0.000 0.000 0.300 140 F C 1.917 177.728 175.800 0.018 0.000 1.095 140 F CA 0.978 58.997 58.000 0.031 0.000 1.249 140 F CB -0.843 38.197 39.000 0.066 0.000 0.995 140 F HN 0.056 nan 8.300 nan 0.000 0.480 141 L N -0.856 120.478 121.223 0.185 0.000 2.240 141 L HA -0.113 4.227 4.340 0.000 0.000 0.211 141 L C 2.206 179.093 176.870 0.028 0.000 1.106 141 L CA 0.934 55.807 54.840 0.055 0.000 0.793 141 L CB -0.557 41.484 42.059 -0.029 0.000 0.927 141 L HN 0.103 nan 8.230 nan 0.000 0.446 142 D N 0.844 121.261 120.400 0.029 0.000 2.178 142 D HA -0.164 4.476 4.640 0.000 0.000 0.202 142 D C 1.334 177.653 176.300 0.031 0.000 0.974 142 D CA 1.075 55.084 54.000 0.015 0.000 0.841 142 D CB 0.051 40.853 40.800 0.003 0.000 0.953 142 D HN 0.416 nan 8.370 nan 0.000 0.478 143 N N -0.723 118.016 118.700 0.066 0.000 2.461 143 N HA 0.087 4.828 4.740 0.000 0.000 0.188 143 N C 1.080 176.621 175.510 0.051 0.000 1.134 143 N CA 0.382 53.470 53.050 0.064 0.000 0.878 143 N CB 0.516 39.062 38.487 0.098 0.000 0.972 143 N HN 0.148 nan 8.380 nan 0.000 0.456 144 G N 1.400 110.225 108.800 0.042 0.000 2.155 144 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 144 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 144 G C -0.024 174.897 174.900 0.034 0.000 0.983 144 G CA 0.004 45.120 45.100 0.026 0.000 0.676 144 G HN 0.503 nan 8.290 nan 0.000 0.528 145 N N 0.246 118.980 118.700 0.056 0.000 2.521 145 N HA 0.503 5.243 4.740 0.000 0.000 0.236 145 N C 1.769 177.309 175.510 0.049 0.000 1.067 145 N CA -0.740 52.329 53.050 0.032 0.000 0.939 145 N CB 0.114 38.598 38.487 -0.005 0.000 1.201 145 N HN 0.027 nan 8.380 nan 0.000 0.511 146 M N 1.060 120.703 119.600 0.071 0.000 2.288 146 M HA -0.052 4.428 4.480 0.000 0.000 0.266 146 M C 1.074 177.531 176.300 0.261 0.000 1.072 146 M CA 1.060 56.455 55.300 0.158 0.000 1.132 146 M CB -0.508 32.200 32.600 0.179 0.000 1.386 146 M HN 0.557 nan 8.290 nan 0.000 0.432 147 D N 0.547 121.029 120.400 0.138 0.000 2.144 147 D HA -0.085 4.555 4.640 0.000 0.000 0.199 147 D C 1.860 178.170 176.300 0.016 0.000 0.984 147 D CA 1.532 55.600 54.000 0.113 0.000 0.834 147 D CB 0.102 40.923 40.800 0.034 0.000 0.955 147 D HN 0.322 nan 8.370 nan 0.000 0.465 148 A N 0.380 123.086 122.820 -0.190 0.000 1.968 148 A HA -0.167 4.153 4.320 0.000 0.000 0.217 148 A C 2.070 179.408 177.584 -0.409 0.000 1.169 148 A CA 0.775 52.482 52.037 -0.550 0.000 0.638 148 A CB -0.836 17.396 19.000 -1.281 0.000 0.812 148 A HN 0.283 nan 8.150 nan 0.000 0.446 149 Y N -0.171 119.992 120.300 -0.227 0.000 2.030 149 Y HA -0.295 4.255 4.550 0.000 0.000 0.274 149 Y C 1.915 177.705 175.900 -0.183 0.000 1.153 149 Y CA 2.447 60.502 58.100 -0.075 0.000 1.115 149 Y CB -0.594 37.746 38.460 -0.200 0.000 0.969 149 Y HN 0.270 nan 8.280 nan 0.000 0.488 150 F N 0.004 120.006 119.950 0.087 0.000 2.293 150 F HA -0.077 4.450 4.527 0.000 0.000 0.300 150 F C 2.520 178.286 175.800 -0.057 0.000 1.086 150 F CA 0.981 58.974 58.000 -0.011 0.000 1.375 150 F CB -1.087 37.966 39.000 0.088 0.000 1.045 150 F HN 0.204 nan 8.300 nan 0.000 0.516 151 A N -0.498 122.376 122.820 0.090 0.000 1.902 151 A HA -0.188 4.132 4.320 0.000 0.000 0.217 151 A C 1.414 179.000 177.584 0.003 0.000 1.181 151 A CA 0.437 52.486 52.037 0.020 0.000 0.623 151 A CB -0.866 18.109 19.000 -0.042 0.000 0.818 151 A HN 0.375 nan 8.150 nan 0.000 0.443 152 Q N 1.013 120.807 119.800 -0.010 0.000 2.286 152 Q HA 0.043 4.383 4.340 0.000 0.000 0.290 152 Q C -2.064 173.932 176.000 -0.007 0.000 1.049 152 Q CA -1.174 54.645 55.803 0.027 0.000 0.923 152 Q CB 0.546 29.336 28.738 0.088 0.000 1.183 152 Q HN 0.282 nan 8.270 nan 0.000 0.383 153 P HA 0.021 nan 4.420 nan 0.000 0.225 153 P C -0.087 177.219 177.300 0.011 0.000 1.768 153 P CA -0.038 63.069 63.100 0.011 0.000 0.943 153 P CB 0.157 31.867 31.700 0.017 0.000 1.936 154 T N -0.293 114.254 114.554 -0.011 0.000 2.788 154 T HA -0.190 4.160 4.350 0.000 0.000 0.268 154 T C 1.793 176.516 174.700 0.038 0.000 1.044 154 T CA 1.489 63.603 62.100 0.025 0.000 1.139 154 T CB -0.190 68.656 68.868 -0.037 0.000 0.867 154 T HN 0.236 nan 8.240 nan 0.000 0.454 155 Q N 1.115 120.919 119.800 0.006 0.000 2.123 155 Q HA 0.085 4.425 4.340 0.000 0.000 0.199 155 Q C 2.463 178.441 176.000 -0.037 0.000 0.966 155 Q CA 1.739 57.534 55.803 -0.013 0.000 0.845 155 Q CB -0.972 27.767 28.738 0.001 0.000 0.907 155 Q HN 0.508 nan 8.270 nan 0.000 0.439 156 G N 0.163 108.952 108.800 -0.018 0.000 2.442 156 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 156 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 156 G C 1.329 176.202 174.900 -0.046 0.000 1.141 156 G CA 1.066 46.152 45.100 -0.023 0.000 0.763 156 G HN 0.385 nan 8.290 nan 0.000 0.554 157 M N -0.255 119.321 119.600 -0.040 0.000 2.254 157 M HA 0.022 4.502 4.480 0.000 0.000 0.265 157 M C 2.568 178.709 176.300 -0.265 0.000 1.066 157 M CA 1.074 56.343 55.300 -0.052 0.000 1.123 157 M CB -0.162 32.492 32.600 0.089 0.000 1.388 157 M HN 0.318 nan 8.290 nan 0.000 0.425 158 Q N 0.913 120.432 119.800 -0.469 0.000 2.046 158 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 158 Q C 1.623 177.483 176.000 -0.233 0.000 0.975 158 Q CA 1.516 56.802 55.803 -0.861 0.000 0.836 158 Q CB 0.097 28.488 28.738 -0.579 0.000 0.896 158 Q HN 0.463 nan 8.270 nan 0.000 0.428 159 N N 0.567 119.197 118.700 -0.118 0.000 2.166 159 N HA -0.131 4.609 4.740 0.000 0.000 0.186 159 N C 1.611 177.077 175.510 -0.074 0.000 1.019 159 N CA 1.284 54.311 53.050 -0.039 0.000 0.856 159 N CB -0.500 37.970 38.487 -0.028 0.000 0.993 159 N HN 0.358 nan 8.380 nan 0.000 0.426 160 A N 1.170 123.936 122.820 -0.089 0.000 1.883 160 A HA -0.132 4.188 4.320 0.000 0.000 0.217 160 A C 2.210 179.722 177.584 -0.120 0.000 1.186 160 A CA 1.250 53.239 52.037 -0.080 0.000 0.624 160 A CB -0.784 18.183 19.000 -0.055 0.000 0.822 160 A HN 0.267 nan 8.150 nan 0.000 0.444 161 L N 0.081 121.213 121.223 -0.151 0.000 2.093 161 L HA 0.061 4.401 4.340 0.000 0.000 0.208 161 L C 2.321 178.913 176.870 -0.463 0.000 1.085 161 L CA 2.228 56.952 54.840 -0.194 0.000 0.755 161 L CB -1.179 40.840 42.059 -0.067 0.000 0.904 161 L HN 0.282 nan 8.230 nan 0.000 0.435 162 G N -0.882 107.600 108.800 -0.530 0.000 2.446 162 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 162 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 162 G C 1.428 176.103 174.900 -0.375 0.000 1.168 162 G CA 0.951 45.652 45.100 -0.664 0.000 0.771 162 G HN 0.457 nan 8.290 nan 0.000 0.551 163 E N 0.414 120.489 120.200 -0.208 0.000 2.150 163 E HA 0.133 4.483 4.350 0.000 0.000 0.193 163 E C 2.739 179.264 176.600 -0.126 0.000 0.985 163 E CA 0.959 57.279 56.400 -0.134 0.000 0.814 163 E CB -0.261 29.390 29.700 -0.081 0.000 0.752 163 E HN 0.393 nan 8.360 nan 0.000 0.466 164 A N 0.173 122.907 122.820 -0.144 0.000 1.929 164 A HA -0.079 4.241 4.320 0.000 0.000 0.216 164 A C 2.070 179.595 177.584 -0.098 0.000 1.176 164 A CA 0.840 52.825 52.037 -0.085 0.000 0.628 164 A CB -0.421 18.536 19.000 -0.071 0.000 0.816 164 A HN 0.204 nan 8.150 nan 0.000 0.444 165 L N -0.896 120.183 121.223 -0.240 0.000 2.217 165 L HA -0.039 4.301 4.340 0.000 0.000 0.211 165 L C 2.654 179.432 176.870 -0.154 0.000 1.107 165 L CA 0.846 55.532 54.840 -0.256 0.000 0.783 165 L CB -0.456 41.281 42.059 -0.538 0.000 0.919 165 L HN 0.497 nan 8.230 nan 0.000 0.442 166 G N -0.602 108.098 108.800 -0.167 0.000 2.464 166 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 166 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 166 G C 1.339 176.217 174.900 -0.037 0.000 1.138 166 G CA 0.419 45.464 45.100 -0.091 0.000 0.793 166 G HN 0.400 nan 8.290 nan 0.000 0.539 167 N N -0.585 118.100 118.700 -0.026 0.000 2.142 167 N HA -0.162 4.578 4.740 0.000 0.000 0.186 167 N C 1.952 177.479 175.510 0.029 0.000 1.023 167 N CA 0.860 53.909 53.050 -0.002 0.000 0.852 167 N CB -0.216 38.271 38.487 0.001 0.000 0.998 167 N HN 0.320 nan 8.380 nan 0.000 0.424 168 Y N 1.793 122.060 120.300 -0.056 0.000 2.097 168 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 168 Y C 2.493 178.373 175.900 -0.032 0.000 1.152 168 Y CA 2.032 60.112 58.100 -0.033 0.000 1.136 168 Y CB -0.748 37.683 38.460 -0.049 0.000 0.975 168 Y HN 0.200 nan 8.280 nan 0.000 0.498 169 A N 0.733 123.650 122.820 0.161 0.000 1.859 169 A HA -0.314 4.006 4.320 0.000 0.000 0.217 169 A C 2.424 180.007 177.584 -0.002 0.000 1.198 169 A CA 2.314 54.396 52.037 0.075 0.000 0.629 169 A CB -1.093 17.930 19.000 0.039 0.000 0.830 169 A HN 0.568 nan 8.150 nan 0.000 0.446 170 R N -0.579 119.912 120.500 -0.014 0.000 2.103 170 R HA -0.137 4.203 4.340 0.000 0.000 0.242 170 R C 1.958 178.231 176.300 -0.045 0.000 1.142 170 R CA 2.059 58.145 56.100 -0.023 0.000 0.960 170 R CB -0.437 29.851 30.300 -0.021 0.000 0.858 170 R HN 0.354 nan 8.270 nan 0.000 0.439 171 V N 0.041 119.902 119.914 -0.089 0.000 2.379 171 V HA -0.158 3.962 4.120 0.000 0.000 0.245 171 V C 2.282 178.293 176.094 -0.138 0.000 1.044 171 V CA 1.872 64.101 62.300 -0.119 0.000 1.036 171 V CB -0.226 31.499 31.823 -0.163 0.000 0.664 171 V HN 0.350 nan 8.190 nan 0.000 0.453 172 S N -0.327 115.255 115.700 -0.195 0.000 2.383 172 S HA -0.262 4.208 4.470 0.000 0.000 0.229 172 S C 2.021 176.626 174.600 0.009 0.000 1.030 172 S CA 1.869 60.000 58.200 -0.115 0.000 1.002 172 S CB -0.262 62.900 63.200 -0.063 0.000 0.829 172 S HN 0.652 nan 8.310 nan 0.000 0.467 173 E N 2.143 122.350 120.200 0.013 0.000 2.051 173 E HA -0.076 4.274 4.350 0.000 0.000 0.192 173 E C 1.849 178.496 176.600 0.079 0.000 0.991 173 E CA 1.215 57.656 56.400 0.068 0.000 0.799 173 E CB -0.364 29.358 29.700 0.038 0.000 0.748 173 E HN 0.399 nan 8.360 nan 0.000 0.449 174 N N 0.167 118.880 118.700 0.021 0.000 2.149 174 N HA -0.162 4.578 4.740 0.000 0.000 0.188 174 N C 1.900 177.406 175.510 -0.008 0.000 1.019 174 N CA 0.991 54.039 53.050 -0.003 0.000 0.857 174 N CB -0.170 38.303 38.487 -0.024 0.000 0.997 174 N HN 0.253 nan 8.380 nan 0.000 0.426 175 L N -0.061 121.166 121.223 0.007 0.000 2.109 175 L HA -0.165 4.175 4.340 0.000 0.000 0.207 175 L C 2.371 179.257 176.870 0.028 0.000 1.086 175 L CA 1.012 55.852 54.840 -0.000 0.000 0.760 175 L CB -0.310 41.748 42.059 -0.001 0.000 0.910 175 L HN 0.124 nan 8.230 nan 0.000 0.437 176 Y N 1.087 121.376 120.300 -0.019 0.000 2.181 176 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 176 Y C 2.655 178.549 175.900 -0.011 0.000 1.146 176 Y CA 1.580 59.697 58.100 0.028 0.000 1.164 176 Y CB -0.221 38.282 38.460 0.071 0.000 0.982 176 Y HN 0.041 nan 8.280 nan 0.000 0.515 177 R N -0.103 120.343 120.500 -0.089 0.000 2.159 177 R HA -0.205 4.135 4.340 0.000 0.000 0.237 177 R C 2.019 177.990 176.300 -0.549 0.000 1.131 177 R CA 1.743 57.627 56.100 -0.359 0.000 0.982 177 R CB -0.329 29.872 30.300 -0.164 0.000 0.868 177 R HN 0.531 nan 8.270 nan 0.000 0.453 178 Q N -0.430 119.189 119.800 -0.302 0.000 2.472 178 Q HA -0.040 4.300 4.340 0.000 0.000 0.208 178 Q C 1.592 177.473 176.000 -0.198 0.000 0.958 178 Q CA 1.345 57.018 55.803 -0.217 0.000 0.932 178 Q CB 0.405 29.079 28.738 -0.107 0.000 1.007 178 Q HN 0.432 nan 8.270 nan 0.000 0.508 179 T N -1.563 112.837 114.554 -0.257 0.000 3.088 179 T HA 0.043 4.393 4.350 0.000 0.000 0.259 179 T C 0.333 175.085 174.700 0.086 0.000 1.122 179 T CA 0.028 62.089 62.100 -0.065 0.000 1.095 179 T CB -0.185 68.662 68.868 -0.035 0.000 0.930 179 T HN 0.210 nan 8.240 nan 0.000 0.508 180 F N -0.430 119.477 119.950 -0.072 0.000 2.620 180 F HA 0.690 5.217 4.527 0.000 0.000 0.320 180 F C -0.528 175.206 175.800 -0.110 0.000 1.069 180 F CA -2.411 55.476 58.000 -0.189 0.000 0.953 180 F CB 0.252 38.992 39.000 -0.433 0.000 1.322 180 F HN -0.204 nan 8.300 nan 0.000 0.479 181 D N 2.273 122.685 120.400 0.021 0.000 3.264 181 D HA -0.111 4.529 4.640 0.000 0.000 0.213 181 D C 1.200 177.457 176.300 -0.071 0.000 1.112 181 D CA 0.536 54.529 54.000 -0.011 0.000 0.777 181 D CB 0.810 41.603 40.800 -0.011 0.000 1.156 181 D HN 0.677 nan 8.370 nan 0.000 0.556 182 Q N 1.703 121.445 119.800 -0.097 0.000 2.557 182 Q HA -0.070 4.270 4.340 0.000 0.000 0.217 182 Q C -0.502 175.471 176.000 -0.046 0.000 0.978 182 Q CA 0.424 56.166 55.803 -0.102 0.000 0.950 182 Q CB -0.137 28.547 28.738 -0.089 0.000 0.991 182 Q HN 0.200 nan 8.270 nan 0.000 0.533 183 S N 0.631 116.323 115.700 -0.013 0.000 2.395 183 S HA 0.650 5.120 4.470 0.000 0.000 0.207 183 S C -0.416 174.196 174.600 0.021 0.000 1.454 183 S CA -0.049 58.151 58.200 -0.001 0.000 1.211 183 S CB 0.805 64.001 63.200 -0.008 0.000 1.093 183 S HN 0.733 nan 8.310 nan 0.000 0.472 184 A N 0.000 122.843 122.820 0.039 0.000 2.254 184 A HA 0.000 4.320 4.320 0.000 0.000 0.244 184 A CA 0.000 52.073 52.037 0.060 0.000 0.836 184 A CB 0.000 19.020 19.000 0.033 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486