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 1jmw_1_A DATA FIRST_RESID 35 DATA SEQUENCE MNQQGFVISN ELRQQQSELT STWDLMLQTR INLARSAARM MMDASNQQSS DATA SEQUENCE AKTDLLQNAK TTLAQAAAHY ANFKNMTPLP AMAEASANVD EKYQRYQAAL DATA SEQUENCE AELIQFLDNG NMDAYFAQPT QGMQNALGEA LGNYARVSEN LYRQTF 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.239 176.300 -0.101 0.000 1.140 35 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 35 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 36 N N 1.442 120.083 118.700 -0.099 0.000 2.103 36 N HA -0.241 4.499 4.740 0.000 0.000 0.200 36 N C 1.450 176.790 175.510 -0.283 0.000 1.016 36 N CA 3.147 56.106 53.050 -0.150 0.000 0.890 36 N CB -0.810 37.626 38.487 -0.086 0.000 1.075 36 N HN 0.595 nan 8.380 nan 0.000 0.506 37 Q N 0.026 119.715 119.800 -0.185 0.000 2.449 37 Q HA -0.058 4.282 4.340 0.000 0.000 0.214 37 Q C 1.134 176.960 176.000 -0.290 0.000 0.986 37 Q CA 0.787 56.480 55.803 -0.183 0.000 0.893 37 Q CB -0.067 28.731 28.738 0.100 0.000 0.940 37 Q HN 0.419 nan 8.270 nan 0.000 0.477 38 Q N -1.009 118.642 119.800 -0.249 0.000 2.444 38 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 38 Q C 1.130 176.974 176.000 -0.261 0.000 0.948 38 Q CA 0.574 56.274 55.803 -0.173 0.000 0.946 38 Q CB 0.387 29.063 28.738 -0.103 0.000 1.027 38 Q HN 0.458 nan 8.270 nan 0.000 0.513 39 G N -0.933 107.547 108.800 -0.533 0.000 3.124 39 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 39 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 39 G C 0.514 175.162 174.900 -0.419 0.000 1.181 39 G CA -0.022 44.793 45.100 -0.475 0.000 0.803 39 G HN 0.173 nan 8.290 nan 0.000 0.529 40 F N -0.319 119.620 119.950 -0.017 0.000 2.712 40 F HA 0.133 4.660 4.527 0.000 0.000 0.297 40 F C 2.285 178.072 175.800 -0.021 0.000 1.114 40 F CA -0.206 57.782 58.000 -0.019 0.000 1.305 40 F CB -0.163 38.828 39.000 -0.015 0.000 1.086 40 F HN 0.068 nan 8.300 nan 0.000 0.599 41 V N -1.091 118.891 119.914 0.113 0.000 2.951 41 V HA -0.013 4.108 4.120 0.000 0.000 0.255 41 V C 1.874 177.982 176.094 0.023 0.000 1.088 41 V CA 1.233 63.568 62.300 0.060 0.000 1.109 41 V CB -0.551 31.291 31.823 0.032 0.000 0.724 41 V HN 0.423 nan 8.190 nan 0.000 0.471 42 I N 0.046 120.619 120.570 0.004 0.000 2.480 42 I HA -0.091 4.079 4.170 0.000 0.000 0.251 42 I C 2.510 178.628 176.117 0.002 0.000 1.124 42 I CA 1.531 62.824 61.300 -0.010 0.000 1.444 42 I CB 0.147 38.128 38.000 -0.033 0.000 1.098 42 I HN 0.364 nan 8.210 nan 0.000 0.428 43 S N 1.322 117.031 115.700 0.016 0.000 2.348 43 S HA -0.217 4.253 4.470 0.000 0.000 0.221 43 S C 1.752 176.361 174.600 0.014 0.000 1.033 43 S CA 2.006 60.212 58.200 0.011 0.000 1.010 43 S CB -0.590 62.631 63.200 0.035 0.000 0.891 43 S HN 0.584 nan 8.310 nan 0.000 0.442 44 N N 0.464 119.183 118.700 0.032 0.000 2.104 44 N HA -0.205 4.535 4.740 0.000 0.000 0.190 44 N C 1.859 177.378 175.510 0.016 0.000 1.024 44 N CA 1.586 54.650 53.050 0.023 0.000 0.853 44 N CB -0.262 38.242 38.487 0.030 0.000 1.008 44 N HN 0.587 nan 8.380 nan 0.000 0.424 45 E N 1.343 121.550 120.200 0.012 0.000 2.077 45 E HA -0.113 4.237 4.350 0.000 0.000 0.193 45 E C 1.982 178.595 176.600 0.021 0.000 0.989 45 E CA 0.728 57.130 56.400 0.003 0.000 0.800 45 E CB -0.115 29.577 29.700 -0.014 0.000 0.746 45 E HN 0.106 nan 8.360 nan 0.000 0.452 46 L N 1.302 122.541 121.223 0.027 0.000 2.042 46 L HA -0.149 4.191 4.340 0.000 0.000 0.210 46 L C 2.655 179.571 176.870 0.077 0.000 1.076 46 L CA 1.849 56.723 54.840 0.057 0.000 0.749 46 L CB -1.353 40.723 42.059 0.028 0.000 0.893 46 L HN 0.367 nan 8.230 nan 0.000 0.432 47 R N 0.244 120.769 120.500 0.042 0.000 2.070 47 R HA -0.241 4.099 4.340 0.000 0.000 0.232 47 R C 2.155 178.485 176.300 0.051 0.000 1.138 47 R CA 2.102 58.224 56.100 0.038 0.000 0.936 47 R CB -0.434 29.874 30.300 0.013 0.000 0.839 47 R HN 0.307 nan 8.270 nan 0.000 0.429 48 Q N 0.339 120.163 119.800 0.041 0.000 2.084 48 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 48 Q C 2.227 178.269 176.000 0.071 0.000 0.978 48 Q CA 1.820 57.647 55.803 0.040 0.000 0.844 48 Q CB -0.045 28.705 28.738 0.020 0.000 0.898 48 Q HN 0.370 nan 8.270 nan 0.000 0.426 49 Q N -0.310 119.549 119.800 0.098 0.000 2.084 49 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 49 Q C 2.012 178.186 176.000 0.290 0.000 0.978 49 Q CA 1.791 57.714 55.803 0.201 0.000 0.844 49 Q CB -0.236 28.592 28.738 0.151 0.000 0.898 49 Q HN 0.447 nan 8.270 nan 0.000 0.426 50 Q N 0.423 120.361 119.800 0.231 0.000 2.049 50 Q HA -0.084 4.256 4.340 0.000 0.000 0.198 50 Q C 2.087 178.123 176.000 0.060 0.000 0.971 50 Q CA 1.939 57.850 55.803 0.181 0.000 0.833 50 Q CB -0.492 28.375 28.738 0.215 0.000 0.896 50 Q HN 0.244 nan 8.270 nan 0.000 0.434 51 S N -0.342 115.389 115.700 0.052 0.000 2.387 51 S HA -0.212 4.258 4.470 0.000 0.000 0.230 51 S C 1.736 176.317 174.600 -0.031 0.000 1.035 51 S CA 1.461 59.666 58.200 0.009 0.000 1.014 51 S CB -0.383 62.823 63.200 0.010 0.000 0.836 51 S HN 0.421 nan 8.310 nan 0.000 0.466 52 E N 1.069 121.265 120.200 -0.007 0.000 2.110 52 E HA -0.019 4.331 4.350 0.000 0.000 0.193 52 E C 2.064 178.599 176.600 -0.109 0.000 0.988 52 E CA 0.909 57.288 56.400 -0.036 0.000 0.804 52 E CB -0.457 29.279 29.700 0.060 0.000 0.745 52 E HN 0.589 nan 8.360 nan 0.000 0.458 53 L N 0.159 121.286 121.223 -0.159 0.000 2.072 53 L HA -0.119 4.221 4.340 0.000 0.000 0.205 53 L C 2.404 179.233 176.870 -0.069 0.000 1.079 53 L CA 1.305 56.000 54.840 -0.240 0.000 0.752 53 L CB -0.641 41.153 42.059 -0.442 0.000 0.906 53 L HN 0.086 nan 8.230 nan 0.000 0.436 54 T N -0.924 113.605 114.554 -0.042 0.000 2.746 54 T HA -0.177 4.173 4.350 0.000 0.000 0.267 54 T C 2.210 176.939 174.700 0.049 0.000 1.039 54 T CA 1.640 63.760 62.100 0.033 0.000 1.142 54 T CB -0.078 68.799 68.868 0.016 0.000 0.866 54 T HN 0.206 nan 8.240 nan 0.000 0.444 55 S N 0.787 116.440 115.700 -0.078 0.000 2.343 55 S HA -0.135 4.335 4.470 0.000 0.000 0.219 55 S C 2.423 176.971 174.600 -0.086 0.000 1.033 55 S CA 1.714 59.786 58.200 -0.214 0.000 1.014 55 S CB -0.738 62.082 63.200 -0.635 0.000 0.915 55 S HN 0.569 nan 8.310 nan 0.000 0.435 56 T N 1.740 116.281 114.554 -0.021 0.000 2.607 56 T HA -0.211 4.139 4.350 0.000 0.000 0.267 56 T C 1.381 176.185 174.700 0.175 0.000 1.049 56 T CA 1.522 63.698 62.100 0.126 0.000 1.162 56 T CB -0.636 68.307 68.868 0.126 0.000 0.863 56 T HN 0.623 nan 8.240 nan 0.000 0.424 57 W N 1.962 123.268 121.300 0.009 0.000 2.304 57 W HA -0.267 4.393 4.660 0.000 0.000 0.315 57 W C 1.802 178.352 176.519 0.051 0.000 1.233 57 W CA 1.922 59.296 57.345 0.048 0.000 1.261 57 W CB -0.523 28.953 29.460 0.026 0.000 1.150 57 W HN 0.366 nan 8.180 nan 0.000 0.494 58 D N 0.278 120.717 120.400 0.066 0.000 2.087 58 D HA -0.247 4.393 4.640 0.000 0.000 0.192 58 D C 2.383 178.628 176.300 -0.093 0.000 0.993 58 D CA 2.361 56.337 54.000 -0.040 0.000 0.828 58 D CB -0.548 40.269 40.800 0.029 0.000 0.968 58 D HN -0.101 nan 8.370 nan 0.000 0.448 59 L N 0.303 121.510 121.223 -0.026 0.000 2.079 59 L HA -0.168 4.172 4.340 0.000 0.000 0.210 59 L C 2.297 179.115 176.870 -0.087 0.000 1.081 59 L CA 1.362 56.192 54.840 -0.016 0.000 0.752 59 L CB -0.954 41.149 42.059 0.072 0.000 0.896 59 L HN 0.352 nan 8.230 nan 0.000 0.433 60 M N -0.943 118.573 119.600 -0.141 0.000 2.059 60 M HA -0.228 4.252 4.480 0.000 0.000 0.259 60 M C 2.060 178.198 176.300 -0.270 0.000 1.072 60 M CA 1.565 56.705 55.300 -0.267 0.000 1.117 60 M CB -0.524 31.874 32.600 -0.337 0.000 1.320 60 M HN 0.151 nan 8.290 nan 0.000 0.408 61 L N 0.196 121.211 121.223 -0.347 0.000 2.456 61 L HA -0.122 4.218 4.340 0.000 0.000 0.224 61 L C 2.239 179.021 176.870 -0.148 0.000 1.148 61 L CA 1.330 56.005 54.840 -0.275 0.000 0.825 61 L CB -0.824 40.980 42.059 -0.425 0.000 0.937 61 L HN 0.322 nan 8.230 nan 0.000 0.450 62 Q N -1.482 118.240 119.800 -0.129 0.000 2.360 62 Q HA 0.105 4.445 4.340 0.000 0.000 0.202 62 Q C 1.488 177.453 176.000 -0.058 0.000 0.915 62 Q CA 0.526 56.287 55.803 -0.070 0.000 0.943 62 Q CB 0.467 29.177 28.738 -0.047 0.000 1.064 62 Q HN 0.440 nan 8.270 nan 0.000 0.511 63 T N -0.652 113.854 114.554 -0.081 0.000 3.056 63 T HA 0.050 4.401 4.350 0.000 0.000 0.241 63 T C 1.775 176.450 174.700 -0.042 0.000 1.006 63 T CA 0.113 62.170 62.100 -0.070 0.000 1.115 63 T CB 0.293 69.093 68.868 -0.112 0.000 0.939 63 T HN 0.131 nan 8.240 nan 0.000 0.462 64 R N 0.878 121.354 120.500 -0.040 0.000 2.091 64 R HA -0.059 4.281 4.340 0.000 0.000 0.238 64 R C 2.211 178.532 176.300 0.035 0.000 1.136 64 R CA 1.372 57.482 56.100 0.017 0.000 0.959 64 R CB -0.500 29.820 30.300 0.034 0.000 0.856 64 R HN 0.273 nan 8.270 nan 0.000 0.437 65 I N 1.069 121.645 120.570 0.010 0.000 2.353 65 I HA -0.155 4.015 4.170 0.000 0.000 0.248 65 I C 1.145 177.275 176.117 0.022 0.000 1.119 65 I CA 1.399 62.712 61.300 0.022 0.000 1.417 65 I CB -0.409 37.595 38.000 0.007 0.000 1.078 65 I HN 0.194 nan 8.210 nan 0.000 0.421 66 N N 0.522 119.225 118.700 0.004 0.000 2.166 66 N HA -0.125 4.615 4.740 0.000 0.000 0.186 66 N C 1.927 177.434 175.510 -0.006 0.000 1.019 66 N CA 1.484 54.531 53.050 -0.005 0.000 0.856 66 N CB -0.377 38.098 38.487 -0.019 0.000 0.993 66 N HN 0.367 nan 8.380 nan 0.000 0.426 67 L N 0.822 122.052 121.223 0.012 0.000 1.994 67 L HA -0.121 4.219 4.340 0.000 0.000 0.208 67 L C 2.503 179.398 176.870 0.041 0.000 1.071 67 L CA 1.292 56.140 54.840 0.014 0.000 0.745 67 L CB -0.607 41.524 42.059 0.119 0.000 0.892 67 L HN 0.084 nan 8.230 nan 0.000 0.431 68 A N 0.260 123.161 122.820 0.134 0.000 1.873 68 A HA -0.266 4.054 4.320 0.000 0.000 0.218 68 A C 2.354 179.998 177.584 0.099 0.000 1.193 68 A CA 2.032 54.172 52.037 0.172 0.000 0.629 68 A CB -0.651 18.433 19.000 0.141 0.000 0.826 68 A HN 0.363 nan 8.150 nan 0.000 0.447 69 R N -0.816 119.716 120.500 0.054 0.000 2.189 69 R HA -0.052 4.288 4.340 0.000 0.000 0.223 69 R C 2.524 178.828 176.300 0.008 0.000 1.092 69 R CA 1.139 57.259 56.100 0.033 0.000 0.989 69 R CB -0.291 30.021 30.300 0.019 0.000 0.876 69 R HN 0.579 nan 8.270 nan 0.000 0.457 70 S N 0.538 116.225 115.700 -0.022 0.000 2.336 70 S HA -0.043 4.427 4.470 0.000 0.000 0.216 70 S C 2.071 176.616 174.600 -0.092 0.000 1.032 70 S CA 0.982 59.143 58.200 -0.066 0.000 0.973 70 S CB -0.064 63.074 63.200 -0.105 0.000 0.888 70 S HN 0.404 nan 8.310 nan 0.000 0.455 71 A N 1.616 124.340 122.820 -0.160 0.000 1.933 71 A HA 0.209 4.529 4.320 0.000 0.000 0.218 71 A C 2.398 180.019 177.584 0.063 0.000 1.175 71 A CA 1.834 53.774 52.037 -0.162 0.000 0.628 71 A CB -1.391 17.364 19.000 -0.408 0.000 0.814 71 A HN 0.739 nan 8.150 nan 0.000 0.444 72 A N 0.469 123.349 122.820 0.100 0.000 1.859 72 A HA -0.269 4.051 4.320 0.000 0.000 0.218 72 A C 2.195 179.818 177.584 0.065 0.000 1.209 72 A CA 1.941 54.044 52.037 0.111 0.000 0.639 72 A CB -0.650 18.401 19.000 0.085 0.000 0.835 72 A HN 0.569 nan 8.150 nan 0.000 0.450 73 R N -1.139 119.381 120.500 0.033 0.000 2.193 73 R HA 0.003 4.343 4.340 0.000 0.000 0.229 73 R C 2.111 178.419 176.300 0.014 0.000 1.110 73 R CA 1.406 57.517 56.100 0.018 0.000 0.988 73 R CB -0.343 29.959 30.300 0.004 0.000 0.871 73 R HN 0.574 nan 8.270 nan 0.000 0.458 74 M N -0.447 119.159 119.600 0.009 0.000 2.394 74 M HA -0.028 4.452 4.480 0.000 0.000 0.264 74 M C 0.639 176.962 176.300 0.039 0.000 1.073 74 M CA 0.489 55.791 55.300 0.003 0.000 1.111 74 M CB 0.101 32.678 32.600 -0.039 0.000 1.401 74 M HN 0.104 nan 8.290 nan 0.000 0.448 75 M N 0.228 119.869 119.600 0.068 0.000 2.043 75 M HA 0.107 4.587 4.480 0.000 0.000 0.272 75 M C 0.228 176.552 176.300 0.040 0.000 1.279 75 M CA 0.215 55.561 55.300 0.075 0.000 1.109 75 M CB 0.113 32.761 32.600 0.080 0.000 1.377 75 M HN 0.032 nan 8.290 nan 0.000 0.469 76 M N 2.939 122.556 119.600 0.028 0.000 2.861 76 M HA -0.032 4.448 4.480 0.000 0.000 0.347 76 M C -0.714 175.593 176.300 0.013 0.000 1.791 76 M CA 1.008 56.318 55.300 0.016 0.000 1.332 76 M CB -1.775 30.830 32.600 0.008 0.000 2.040 76 M HN 0.626 nan 8.290 nan 0.000 0.463 77 D N 1.689 122.096 120.400 0.012 0.000 2.865 77 D HA 0.733 5.373 4.640 0.000 0.000 0.343 77 D C -0.787 175.517 176.300 0.007 0.000 1.372 77 D CA -0.596 53.410 54.000 0.009 0.000 0.862 77 D CB 0.681 41.488 40.800 0.012 0.000 1.425 77 D HN 0.269 nan 8.370 nan 0.000 0.501 78 A N -0.488 122.335 122.820 0.005 0.000 2.290 78 A HA 0.799 5.119 4.320 0.000 0.000 0.204 78 A C 1.176 178.761 177.584 0.003 0.000 2.001 78 A CA 1.140 53.179 52.037 0.003 0.000 1.643 78 A CB -0.190 18.811 19.000 0.003 0.000 1.293 78 A HN 1.350 nan 8.150 nan 0.000 0.474 79 S N -0.420 115.281 115.700 0.002 0.000 4.139 79 S HA -0.293 4.177 4.470 0.000 0.000 0.603 79 S C 0.504 175.104 174.600 -0.000 0.000 1.897 79 S CA 1.160 59.361 58.200 0.001 0.000 4.241 79 S CB -1.920 61.281 63.200 0.002 0.000 0.221 79 S HN 1.186 nan 8.310 nan 0.000 0.488 80 N N 2.593 121.292 118.700 -0.001 0.000 2.543 80 N HA 0.013 4.753 4.740 0.000 0.000 0.289 80 N C 0.039 175.547 175.510 -0.004 0.000 1.223 80 N CA 0.228 53.276 53.050 -0.003 0.000 1.080 80 N CB -0.297 38.188 38.487 -0.005 0.000 1.450 80 N HN 0.534 nan 8.380 nan 0.000 0.501 81 Q N 2.257 122.056 119.800 -0.003 0.000 3.141 81 Q HA 0.038 4.378 4.340 0.000 0.000 0.304 81 Q C -0.580 175.418 176.000 -0.004 0.000 1.305 81 Q CA 0.091 55.893 55.803 -0.003 0.000 0.929 81 Q CB 0.202 28.939 28.738 -0.002 0.000 1.701 81 Q HN 0.544 nan 8.270 nan 0.000 0.483 82 Q N -0.655 119.141 119.800 -0.006 0.000 2.348 82 Q HA 0.400 4.741 4.340 0.000 0.000 0.271 82 Q C 0.511 176.505 176.000 -0.009 0.000 1.067 82 Q CA -0.418 55.381 55.803 -0.007 0.000 0.839 82 Q CB 2.006 30.740 28.738 -0.008 0.000 1.354 82 Q HN 0.358 nan 8.270 nan 0.000 0.447 83 S N 1.115 116.809 115.700 -0.010 0.000 3.949 83 S HA -0.247 4.223 4.470 0.000 0.000 0.626 83 S C 0.206 174.800 174.600 -0.011 0.000 2.168 83 S CA 1.145 59.339 58.200 -0.011 0.000 4.124 83 S CB -1.321 61.870 63.200 -0.015 0.000 0.220 83 S HN 0.817 nan 8.310 nan 0.000 0.750 84 S N 0.215 115.906 115.700 -0.013 0.000 2.856 84 S HA 0.498 4.968 4.470 0.000 0.000 0.140 84 S C -0.407 174.182 174.600 -0.018 0.000 0.931 84 S CA 0.890 59.083 58.200 -0.012 0.000 0.993 84 S CB -0.308 62.887 63.200 -0.008 0.000 1.688 84 S HN 2.441 nan 8.310 nan 0.000 0.529 85 A N 1.822 124.627 122.820 -0.024 0.000 3.261 85 A HA -0.008 4.312 4.320 0.000 0.000 0.252 85 A C 0.038 177.594 177.584 -0.046 0.000 1.357 85 A CA 1.272 53.286 52.037 -0.038 0.000 0.797 85 A CB -1.655 17.323 19.000 -0.037 0.000 1.031 85 A HN 0.684 nan 8.150 nan 0.000 0.561 86 K N -0.035 120.342 120.400 -0.039 0.000 2.536 86 K HA 0.443 4.763 4.320 0.000 0.000 0.335 86 K C -0.705 175.875 176.600 -0.033 0.000 1.390 86 K CA 0.698 56.960 56.287 -0.041 0.000 1.083 86 K CB 0.188 32.666 32.500 -0.036 0.000 1.416 86 K HN 0.849 nan 8.250 nan 0.000 0.509 87 T N -0.153 114.381 114.554 -0.034 0.000 2.649 87 T HA 0.093 4.443 4.350 0.000 0.000 0.305 87 T C 0.444 175.127 174.700 -0.028 0.000 1.409 87 T CA -0.316 61.768 62.100 -0.027 0.000 1.021 87 T CB 0.764 69.619 68.868 -0.021 0.000 1.726 87 T HN 0.497 nan 8.240 nan 0.000 0.475 88 D N 0.093 120.480 120.400 -0.022 0.000 1.456 88 D HA -0.279 4.361 4.640 0.000 0.000 0.624 88 D C 1.786 178.071 176.300 -0.024 0.000 0.666 88 D CA 2.658 56.647 54.000 -0.020 0.000 1.743 88 D CB -0.367 40.424 40.800 -0.015 0.000 0.405 88 D HN 0.460 nan 8.370 nan 0.000 0.243 89 L N 0.404 121.613 121.223 -0.024 0.000 2.021 89 L HA -0.222 4.118 4.340 0.000 0.000 0.215 89 L C 2.954 179.801 176.870 -0.039 0.000 1.074 89 L CA 1.368 56.191 54.840 -0.027 0.000 0.760 89 L CB -0.493 41.551 42.059 -0.025 0.000 0.889 89 L HN 0.394 nan 8.230 nan 0.000 0.433 90 L N -0.718 120.475 121.223 -0.049 0.000 2.046 90 L HA -0.273 4.067 4.340 0.000 0.000 0.208 90 L C 2.626 179.464 176.870 -0.053 0.000 1.077 90 L CA 1.377 56.179 54.840 -0.063 0.000 0.747 90 L CB -0.116 41.900 42.059 -0.072 0.000 0.896 90 L HN 0.354 nan 8.230 nan 0.000 0.432 91 Q N 0.153 119.928 119.800 -0.043 0.000 2.119 91 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 91 Q C 1.830 177.810 176.000 -0.034 0.000 0.972 91 Q CA 1.641 57.422 55.803 -0.037 0.000 0.847 91 Q CB -0.067 28.652 28.738 -0.030 0.000 0.903 91 Q HN 0.456 nan 8.270 nan 0.000 0.433 92 N N -0.434 118.248 118.700 -0.031 0.000 2.309 92 N HA -0.077 4.663 4.740 0.000 0.000 0.182 92 N C 1.210 176.702 175.510 -0.031 0.000 1.018 92 N CA 1.211 54.245 53.050 -0.026 0.000 0.876 92 N CB -0.336 38.139 38.487 -0.020 0.000 0.972 92 N HN 0.339 nan 8.380 nan 0.000 0.434 93 A N 0.990 123.787 122.820 -0.039 0.000 1.970 93 A HA -0.026 4.294 4.320 0.000 0.000 0.216 93 A C 2.039 179.591 177.584 -0.054 0.000 1.170 93 A CA 0.911 52.921 52.037 -0.046 0.000 0.645 93 A CB -0.149 18.822 19.000 -0.048 0.000 0.816 93 A HN 0.148 nan 8.150 nan 0.000 0.447 94 K N -0.766 119.602 120.400 -0.052 0.000 2.211 94 K HA -0.060 4.260 4.320 0.000 0.000 0.203 94 K C 1.782 178.355 176.600 -0.045 0.000 1.050 94 K CA 1.561 57.816 56.287 -0.054 0.000 0.945 94 K CB -0.148 32.321 32.500 -0.052 0.000 0.732 94 K HN 0.447 nan 8.250 nan 0.000 0.451 95 T N 0.411 114.943 114.554 -0.037 0.000 2.852 95 T HA -0.091 4.259 4.350 0.000 0.000 0.256 95 T C 2.071 176.756 174.700 -0.026 0.000 1.038 95 T CA 1.716 63.798 62.100 -0.030 0.000 1.141 95 T CB -0.235 68.619 68.868 -0.023 0.000 0.869 95 T HN 0.421 nan 8.240 nan 0.000 0.439 96 T N 1.999 116.538 114.554 -0.024 0.000 2.684 96 T HA -0.094 4.256 4.350 0.000 0.000 0.267 96 T C 1.936 176.626 174.700 -0.016 0.000 1.036 96 T CA 1.042 63.133 62.100 -0.015 0.000 1.148 96 T CB -0.775 68.079 68.868 -0.023 0.000 0.863 96 T HN 0.140 nan 8.240 nan 0.000 0.436 97 L N 1.785 122.982 121.223 -0.042 0.000 2.083 97 L HA 0.226 4.566 4.340 0.000 0.000 0.209 97 L C 2.780 179.640 176.870 -0.018 0.000 1.083 97 L CA 1.640 56.449 54.840 -0.051 0.000 0.752 97 L CB -1.137 40.867 42.059 -0.092 0.000 0.899 97 L HN 0.368 nan 8.230 nan 0.000 0.433 98 A N -1.359 121.445 122.820 -0.026 0.000 1.969 98 A HA -0.201 4.119 4.320 0.000 0.000 0.218 98 A C 2.184 179.748 177.584 -0.033 0.000 1.169 98 A CA 1.543 53.567 52.037 -0.023 0.000 0.635 98 A CB -0.422 18.558 19.000 -0.033 0.000 0.810 98 A HN 0.636 nan 8.150 nan 0.000 0.445 99 Q N -0.657 119.121 119.800 -0.038 0.000 2.083 99 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 99 Q C 2.446 178.414 176.000 -0.053 0.000 0.969 99 Q CA 1.199 56.945 55.803 -0.095 0.000 0.838 99 Q CB -0.339 28.387 28.738 -0.020 0.000 0.900 99 Q HN 0.667 nan 8.270 nan 0.000 0.436 100 A N 1.228 124.114 122.820 0.111 0.000 1.877 100 A HA -0.134 4.187 4.320 0.000 0.000 0.216 100 A C 2.316 180.022 177.584 0.202 0.000 1.186 100 A CA 1.616 53.788 52.037 0.226 0.000 0.620 100 A CB -0.890 18.198 19.000 0.148 0.000 0.822 100 A HN 0.392 nan 8.150 nan 0.000 0.443 101 A N -0.132 122.783 122.820 0.158 0.000 1.908 101 A HA 0.108 4.428 4.320 0.000 0.000 0.218 101 A C 2.500 180.164 177.584 0.133 0.000 1.181 101 A CA 2.276 54.435 52.037 0.204 0.000 0.627 101 A CB -1.015 18.077 19.000 0.155 0.000 0.818 101 A HN 1.087 nan 8.150 nan 0.000 0.445 102 A N -1.249 121.579 122.820 0.013 0.000 1.898 102 A HA -0.162 4.158 4.320 0.000 0.000 0.216 102 A C 2.057 179.620 177.584 -0.035 0.000 1.181 102 A CA 1.583 53.590 52.037 -0.050 0.000 0.620 102 A CB -0.875 18.033 19.000 -0.154 0.000 0.819 102 A HN 0.641 nan 8.150 nan 0.000 0.442 103 H N -2.213 116.879 119.070 0.036 0.000 2.290 103 H HA -0.177 4.379 4.556 0.000 0.000 0.298 103 H C 1.998 177.313 175.328 -0.022 0.000 1.087 103 H CA 2.013 58.068 56.048 0.012 0.000 1.291 103 H CB -0.769 29.004 29.762 0.019 0.000 1.369 103 H HN 0.673 nan 8.280 nan 0.000 0.492 104 Y N 1.222 121.533 120.300 0.019 0.000 2.165 104 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 104 Y C 2.693 178.572 175.900 -0.036 0.000 1.155 104 Y CA 1.493 59.503 58.100 -0.149 0.000 1.164 104 Y CB -0.393 37.730 38.460 -0.562 0.000 0.978 104 Y HN 0.189 nan 8.280 nan 0.000 0.513 105 A N 0.339 123.200 122.820 0.070 0.000 1.978 105 A HA -0.250 4.070 4.320 0.000 0.000 0.220 105 A C 2.115 179.679 177.584 -0.033 0.000 1.170 105 A CA 1.945 54.019 52.037 0.061 0.000 0.636 105 A CB -0.731 18.315 19.000 0.076 0.000 0.810 105 A HN 0.589 nan 8.150 nan 0.000 0.448 106 N N -1.056 117.619 118.700 -0.041 0.000 2.080 106 N HA -0.133 4.607 4.740 0.000 0.000 0.189 106 N C 1.535 176.980 175.510 -0.108 0.000 1.036 106 N CA 1.553 54.574 53.050 -0.047 0.000 0.846 106 N CB -0.577 37.908 38.487 -0.003 0.000 1.015 106 N HN 0.533 nan 8.380 nan 0.000 0.423 107 F N 2.486 122.241 119.950 -0.326 0.000 2.120 107 F HA -0.174 4.353 4.527 0.000 0.000 0.300 107 F C 2.375 177.944 175.800 -0.385 0.000 1.095 107 F CA 1.511 59.263 58.000 -0.414 0.000 1.249 107 F CB 0.006 38.595 39.000 -0.685 0.000 0.995 107 F HN -0.081 nan 8.300 nan 0.000 0.480 108 K N 0.515 120.750 120.400 -0.275 0.000 2.097 108 K HA -0.233 4.087 4.320 0.000 0.000 0.206 108 K C 1.920 178.457 176.600 -0.105 0.000 1.049 108 K CA 1.454 57.674 56.287 -0.112 0.000 0.933 108 K CB -0.589 31.947 32.500 0.060 0.000 0.717 108 K HN 0.537 nan 8.250 nan 0.000 0.442 109 N N 0.223 118.858 118.700 -0.110 0.000 2.073 109 N HA -0.145 4.595 4.740 0.000 0.000 0.190 109 N C 0.670 176.107 175.510 -0.122 0.000 1.075 109 N CA 0.350 53.349 53.050 -0.084 0.000 0.866 109 N CB -0.091 38.360 38.487 -0.060 0.000 1.051 109 N HN 0.012 nan 8.380 nan 0.000 0.437 110 M N 2.950 122.465 119.600 -0.142 0.000 2.882 110 M HA -0.075 4.405 4.480 0.000 0.000 0.389 110 M C -0.145 176.037 176.300 -0.198 0.000 1.812 110 M CA 0.310 55.521 55.300 -0.148 0.000 1.236 110 M CB -0.335 32.177 32.600 -0.146 0.000 2.103 110 M HN 0.400 nan 8.290 nan 0.000 0.475 111 T N 5.056 119.527 114.554 -0.137 0.000 2.923 111 T HA 0.133 4.483 4.350 0.000 0.000 0.304 111 T C -1.738 172.873 174.700 -0.148 0.000 1.044 111 T CA -1.331 60.693 62.100 -0.128 0.000 1.141 111 T CB 0.144 68.969 68.868 -0.072 0.000 1.023 111 T HN 0.514 nan 8.240 nan 0.000 0.533 112 P HA 0.302 nan 4.420 nan 0.000 0.323 112 P C -0.086 177.174 177.300 -0.068 0.000 1.435 112 P CA -0.103 62.919 63.100 -0.130 0.000 0.853 112 P CB 0.345 31.991 31.700 -0.090 0.000 2.066 113 L N -3.232 117.970 121.223 -0.036 0.000 2.409 113 L HA 0.358 4.698 4.340 0.000 0.000 0.255 113 L C -2.093 174.768 176.870 -0.016 0.000 1.027 113 L CA -1.970 52.853 54.840 -0.028 0.000 0.834 113 L CB 1.878 43.919 42.059 -0.029 0.000 1.426 113 L HN -0.040 nan 8.230 nan 0.000 0.411 114 P HA -0.057 nan 4.420 nan 0.000 0.231 114 P C 0.743 178.036 177.300 -0.011 0.000 1.158 114 P CA 0.783 63.877 63.100 -0.011 0.000 0.763 114 P CB 0.304 31.996 31.700 -0.014 0.000 0.805 115 A N -1.714 121.095 122.820 -0.018 0.000 2.085 115 A HA 0.135 4.455 4.320 0.000 0.000 0.208 115 A C 1.769 179.337 177.584 -0.027 0.000 1.191 115 A CA 0.731 52.753 52.037 -0.024 0.000 0.799 115 A CB -0.493 18.486 19.000 -0.035 0.000 0.877 115 A HN -0.025 nan 8.150 nan 0.000 0.473 116 M N -0.403 119.189 119.600 -0.014 0.000 2.371 116 M HA 0.314 4.794 4.480 0.000 0.000 0.246 116 M C 2.006 178.347 176.300 0.068 0.000 1.103 116 M CA 0.351 55.654 55.300 0.005 0.000 1.010 116 M CB -1.012 31.605 32.600 0.028 0.000 1.457 116 M HN 0.427 nan 8.290 nan 0.000 0.486 117 A N 1.136 123.981 122.820 0.041 0.000 1.863 117 A HA -0.243 4.077 4.320 0.000 0.000 0.218 117 A C 2.163 179.796 177.584 0.082 0.000 1.233 117 A CA 2.295 54.363 52.037 0.052 0.000 0.655 117 A CB -0.774 18.243 19.000 0.029 0.000 0.839 117 A HN 0.506 nan 8.150 nan 0.000 0.454 118 E N -0.978 119.261 120.200 0.066 0.000 2.017 118 E HA -0.098 4.252 4.350 0.000 0.000 0.193 118 E C 2.382 179.050 176.600 0.114 0.000 0.997 118 E CA 0.958 57.403 56.400 0.075 0.000 0.804 118 E CB -0.329 29.400 29.700 0.048 0.000 0.757 118 E HN 0.589 nan 8.360 nan 0.000 0.448 119 A N 0.660 123.549 122.820 0.116 0.000 2.042 119 A HA -0.246 4.074 4.320 0.000 0.000 0.222 119 A C 2.271 180.051 177.584 0.327 0.000 1.167 119 A CA 1.933 54.079 52.037 0.181 0.000 0.649 119 A CB -0.464 18.599 19.000 0.105 0.000 0.809 119 A HN 0.141 nan 8.150 nan 0.000 0.457 120 S N -0.607 115.294 115.700 0.334 0.000 2.335 120 S HA 0.079 4.549 4.470 0.000 0.000 0.217 120 S C 2.400 177.179 174.600 0.299 0.000 1.032 120 S CA 0.999 59.441 58.200 0.403 0.000 0.985 120 S CB -0.542 62.849 63.200 0.319 0.000 0.896 120 S HN 0.836 nan 8.310 nan 0.000 0.445 121 A N 1.950 124.895 122.820 0.209 0.000 1.978 121 A HA -0.204 4.116 4.320 0.000 0.000 0.220 121 A C 1.867 179.548 177.584 0.163 0.000 1.170 121 A CA 2.094 54.234 52.037 0.172 0.000 0.636 121 A CB -0.957 18.116 19.000 0.121 0.000 0.810 121 A HN 0.532 nan 8.150 nan 0.000 0.448 122 N N -0.203 118.588 118.700 0.152 0.000 2.084 122 N HA -0.130 4.610 4.740 0.000 0.000 0.190 122 N C 1.460 177.049 175.510 0.132 0.000 1.030 122 N CA 1.844 54.969 53.050 0.125 0.000 0.849 122 N CB -0.311 38.243 38.487 0.112 0.000 1.012 122 N HN 0.145 nan 8.380 nan 0.000 0.423 123 V N 0.413 120.416 119.914 0.150 0.000 2.358 123 V HA -0.192 3.928 4.120 0.000 0.000 0.246 123 V C 1.907 178.106 176.094 0.175 0.000 1.047 123 V CA 2.102 64.466 62.300 0.106 0.000 1.035 123 V CB -0.747 31.056 31.823 -0.034 0.000 0.658 123 V HN 0.449 nan 8.190 nan 0.000 0.452 124 D N 0.071 120.624 120.400 0.256 0.000 2.092 124 D HA -0.254 4.386 4.640 0.000 0.000 0.193 124 D C 2.186 178.607 176.300 0.201 0.000 0.994 124 D CA 1.891 56.085 54.000 0.323 0.000 0.828 124 D CB -0.162 40.849 40.800 0.353 0.000 0.963 124 D HN 0.504 nan 8.370 nan 0.000 0.450 125 E N -0.861 119.434 120.200 0.157 0.000 2.097 125 E HA -0.243 4.107 4.350 0.000 0.000 0.196 125 E C 1.682 178.334 176.600 0.086 0.000 1.000 125 E CA 1.140 57.603 56.400 0.106 0.000 0.804 125 E CB 0.164 29.919 29.700 0.092 0.000 0.740 125 E HN 0.082 nan 8.360 nan 0.000 0.454 126 K N -0.377 120.085 120.400 0.104 0.000 2.167 126 K HA -0.112 4.208 4.320 0.000 0.000 0.203 126 K C 1.822 178.494 176.600 0.120 0.000 1.052 126 K CA 0.799 57.146 56.287 0.100 0.000 0.956 126 K CB -0.705 31.858 32.500 0.104 0.000 0.735 126 K HN 0.302 nan 8.250 nan 0.000 0.451 127 Y N 2.654 122.944 120.300 -0.016 0.000 2.242 127 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 127 Y C 1.992 177.808 175.900 -0.140 0.000 1.137 127 Y CA 1.459 59.490 58.100 -0.115 0.000 1.181 127 Y CB 0.045 38.246 38.460 -0.431 0.000 0.989 127 Y HN 0.024 nan 8.280 nan 0.000 0.527 128 Q N 0.742 120.434 119.800 -0.180 0.000 2.045 128 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 128 Q C 2.308 178.175 176.000 -0.222 0.000 0.991 128 Q CA 2.274 57.948 55.803 -0.214 0.000 0.851 128 Q CB -0.513 28.204 28.738 -0.035 0.000 0.911 128 Q HN 0.561 nan 8.270 nan 0.000 0.418 129 R N -0.581 119.857 120.500 -0.102 0.000 2.062 129 R HA -0.133 4.207 4.340 0.000 0.000 0.231 129 R C 2.319 178.611 176.300 -0.013 0.000 1.136 129 R CA 1.266 57.340 56.100 -0.042 0.000 0.948 129 R CB -0.439 29.867 30.300 0.009 0.000 0.845 129 R HN 0.207 nan 8.270 nan 0.000 0.430 130 Y N 1.807 122.006 120.300 -0.169 0.000 2.293 130 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 130 Y C 2.282 178.030 175.900 -0.254 0.000 1.137 130 Y CA 1.230 59.237 58.100 -0.155 0.000 1.202 130 Y CB -0.276 38.143 38.460 -0.069 0.000 0.990 130 Y HN 0.075 nan 8.280 nan 0.000 0.537 131 Q N 0.050 119.544 119.800 -0.511 0.000 2.049 131 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 131 Q C 2.381 178.161 176.000 -0.367 0.000 0.971 131 Q CA 1.478 56.892 55.803 -0.648 0.000 0.833 131 Q CB -0.300 27.774 28.738 -1.107 0.000 0.896 131 Q HN 0.506 nan 8.270 nan 0.000 0.434 132 A N 1.010 123.665 122.820 -0.276 0.000 1.908 132 A HA -0.157 4.163 4.320 0.000 0.000 0.218 132 A C 2.336 179.844 177.584 -0.127 0.000 1.181 132 A CA 2.144 54.081 52.037 -0.168 0.000 0.627 132 A CB -0.949 17.983 19.000 -0.113 0.000 0.818 132 A HN 0.493 nan 8.150 nan 0.000 0.445 133 A N -0.036 122.740 122.820 -0.074 0.000 1.859 133 A HA -0.162 4.158 4.320 0.000 0.000 0.217 133 A C 2.200 179.755 177.584 -0.049 0.000 1.198 133 A CA 1.780 53.816 52.037 -0.002 0.000 0.629 133 A CB -0.851 18.223 19.000 0.124 0.000 0.830 133 A HN 0.503 nan 8.150 nan 0.000 0.446 134 L N -0.904 120.253 121.223 -0.110 0.000 2.046 134 L HA -0.212 4.128 4.340 0.000 0.000 0.208 134 L C 3.125 179.899 176.870 -0.160 0.000 1.077 134 L CA 1.050 55.807 54.840 -0.139 0.000 0.747 134 L CB -0.751 41.151 42.059 -0.262 0.000 0.896 134 L HN 0.474 nan 8.230 nan 0.000 0.432 135 A N 0.308 123.015 122.820 -0.189 0.000 1.892 135 A HA -0.276 4.044 4.320 0.000 0.000 0.218 135 A C 2.170 179.601 177.584 -0.256 0.000 1.188 135 A CA 2.183 54.106 52.037 -0.190 0.000 0.631 135 A CB -0.518 18.378 19.000 -0.173 0.000 0.822 135 A HN 0.482 nan 8.150 nan 0.000 0.447 136 E N -0.255 119.761 120.200 -0.305 0.000 2.072 136 E HA -0.072 4.278 4.350 0.000 0.000 0.191 136 E C 1.954 177.976 176.600 -0.964 0.000 0.985 136 E CA 0.940 56.971 56.400 -0.614 0.000 0.801 136 E CB -0.279 29.167 29.700 -0.423 0.000 0.750 136 E HN 0.616 nan 8.360 nan 0.000 0.452 137 L N 0.846 121.842 121.223 -0.377 0.000 2.081 137 L HA -0.239 4.101 4.340 0.000 0.000 0.212 137 L C 2.381 179.189 176.870 -0.104 0.000 1.080 137 L CA 1.065 55.899 54.840 -0.011 0.000 0.754 137 L CB -0.521 41.629 42.059 0.152 0.000 0.893 137 L HN 0.232 nan 8.230 nan 0.000 0.433 138 I N -0.871 119.579 120.570 -0.199 0.000 2.315 138 I HA -0.278 3.892 4.170 0.000 0.000 0.248 138 I C 2.757 178.749 176.117 -0.209 0.000 1.117 138 I CA 1.080 62.278 61.300 -0.170 0.000 1.404 138 I CB -0.430 37.481 38.000 -0.150 0.000 1.071 138 I HN 0.432 nan 8.210 nan 0.000 0.419 139 Q N 1.310 120.896 119.800 -0.356 0.000 2.020 139 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 139 Q C 2.329 178.241 176.000 -0.146 0.000 0.982 139 Q CA 1.979 57.605 55.803 -0.295 0.000 0.838 139 Q CB -0.110 28.384 28.738 -0.407 0.000 0.899 139 Q HN 0.328 nan 8.270 nan 0.000 0.423 140 F N 1.300 121.242 119.950 -0.012 0.000 2.000 140 F HA -0.248 4.279 4.527 -0.000 0.000 0.296 140 F C 2.614 178.369 175.800 -0.074 0.000 1.159 140 F CA 0.984 58.976 58.000 -0.014 0.000 1.183 140 F CB -1.481 37.546 39.000 0.045 0.000 0.959 140 F HN 0.038 nan 8.300 nan 0.000 0.490 141 L N -0.286 120.959 121.223 0.036 0.000 2.103 141 L HA -0.311 4.029 4.340 0.000 0.000 0.215 141 L C 2.294 179.116 176.870 -0.080 0.000 1.080 141 L CA 1.729 56.478 54.840 -0.151 0.000 0.764 141 L CB -0.831 41.057 42.059 -0.285 0.000 0.890 141 L HN 0.198 nan 8.230 nan 0.000 0.435 142 D N 0.341 120.706 120.400 -0.059 0.000 2.103 142 D HA -0.172 4.468 4.640 0.000 0.000 0.190 142 D C 1.728 178.017 176.300 -0.018 0.000 0.997 142 D CA 1.414 55.386 54.000 -0.046 0.000 0.833 142 D CB -0.141 40.626 40.800 -0.055 0.000 0.961 142 D HN 0.356 nan 8.370 nan 0.000 0.447 143 N N -0.897 117.811 118.700 0.014 0.000 2.336 143 N HA 0.126 4.866 4.740 0.000 0.000 0.189 143 N C 1.244 176.773 175.510 0.032 0.000 1.113 143 N CA 0.931 53.998 53.050 0.028 0.000 0.858 143 N CB 1.056 39.574 38.487 0.051 0.000 0.970 143 N HN 0.299 nan 8.380 nan 0.000 0.471 144 G N 1.098 109.914 108.800 0.028 0.000 2.144 144 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 144 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 144 G C -0.511 174.415 174.900 0.044 0.000 0.988 144 G CA -0.499 44.614 45.100 0.020 0.000 0.659 144 G HN 0.291 nan 8.290 nan 0.000 0.522 145 N N 1.492 120.244 118.700 0.086 0.000 2.605 145 N HA 0.288 5.028 4.740 0.000 0.000 0.282 145 N C 1.658 177.199 175.510 0.052 0.000 1.206 145 N CA 0.037 53.125 53.050 0.063 0.000 1.074 145 N CB 0.471 39.014 38.487 0.093 0.000 1.434 145 N HN 0.217 nan 8.380 nan 0.000 0.506 146 M N -0.048 119.599 119.600 0.078 0.000 2.193 146 M HA -0.086 4.394 4.480 0.000 0.000 0.265 146 M C 1.638 178.114 176.300 0.293 0.000 1.071 146 M CA 1.105 56.519 55.300 0.190 0.000 1.140 146 M CB -0.688 32.089 32.600 0.295 0.000 1.369 146 M HN 0.338 nan 8.290 nan 0.000 0.423 147 D N 0.651 121.146 120.400 0.158 0.000 2.092 147 D HA -0.122 4.518 4.640 0.000 0.000 0.193 147 D C 1.863 178.152 176.300 -0.018 0.000 0.994 147 D CA 2.012 56.075 54.000 0.104 0.000 0.828 147 D CB 0.054 40.864 40.800 0.018 0.000 0.963 147 D HN 0.230 nan 8.370 nan 0.000 0.450 148 A N -0.294 122.391 122.820 -0.225 0.000 1.865 148 A HA -0.225 4.096 4.320 0.000 0.000 0.217 148 A C 2.380 179.636 177.584 -0.547 0.000 1.191 148 A CA 1.860 53.542 52.037 -0.591 0.000 0.623 148 A CB -1.488 16.795 19.000 -1.196 0.000 0.826 148 A HN 0.508 nan 8.150 nan 0.000 0.444 149 Y N -0.235 119.792 120.300 -0.455 0.000 2.081 149 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 149 Y C 1.783 177.567 175.900 -0.194 0.000 1.163 149 Y CA 2.239 60.242 58.100 -0.161 0.000 1.135 149 Y CB -0.615 37.657 38.460 -0.312 0.000 0.970 149 Y HN 0.257 nan 8.280 nan 0.000 0.498 150 F N -0.342 119.550 119.950 -0.097 0.000 2.748 150 F HA 0.145 4.672 4.527 -0.000 0.000 0.299 150 F C 2.309 178.023 175.800 -0.143 0.000 1.154 150 F CA 0.625 58.525 58.000 -0.166 0.000 1.446 150 F CB -0.770 38.230 39.000 0.000 0.000 1.112 150 F HN 0.190 nan 8.300 nan 0.000 0.584 151 A N -0.942 121.879 122.820 0.002 0.000 1.975 151 A HA -0.050 4.270 4.320 0.000 0.000 0.215 151 A C 1.354 178.909 177.584 -0.048 0.000 1.170 151 A CA -0.035 51.983 52.037 -0.030 0.000 0.656 151 A CB -0.454 18.503 19.000 -0.072 0.000 0.821 151 A HN 0.269 nan 8.150 nan 0.000 0.449 152 Q N 0.813 120.571 119.800 -0.070 0.000 2.286 152 Q HA 0.092 4.432 4.340 0.000 0.000 0.290 152 Q C -2.202 173.776 176.000 -0.036 0.000 1.049 152 Q CA -1.378 54.408 55.803 -0.028 0.000 0.923 152 Q CB 0.519 29.273 28.738 0.028 0.000 1.183 152 Q HN 0.169 nan 8.270 nan 0.000 0.383 153 P HA 0.109 nan 4.420 nan 0.000 0.220 153 P C -0.103 177.176 177.300 -0.034 0.000 1.806 153 P CA -0.080 63.004 63.100 -0.025 0.000 0.976 153 P CB 0.335 32.025 31.700 -0.017 0.000 1.952 154 T N -0.775 113.753 114.554 -0.044 0.000 2.777 154 T HA -0.186 4.164 4.350 0.000 0.000 0.266 154 T C 1.768 176.390 174.700 -0.130 0.000 1.040 154 T CA 1.254 63.322 62.100 -0.054 0.000 1.141 154 T CB -0.311 68.543 68.868 -0.025 0.000 0.868 154 T HN 0.194 nan 8.240 nan 0.000 0.444 155 Q N 1.453 121.193 119.800 -0.099 0.000 2.062 155 Q HA -0.105 4.236 4.340 0.000 0.000 0.209 155 Q C 2.426 178.348 176.000 -0.129 0.000 0.996 155 Q CA 2.345 58.083 55.803 -0.108 0.000 0.859 155 Q CB -1.179 27.526 28.738 -0.055 0.000 0.920 155 Q HN 0.543 nan 8.270 nan 0.000 0.415 156 G N -0.445 108.300 108.800 -0.092 0.000 2.448 156 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 156 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 156 G C 1.299 176.136 174.900 -0.106 0.000 1.127 156 G CA 0.990 46.045 45.100 -0.075 0.000 0.766 156 G HN 0.304 nan 8.290 nan 0.000 0.552 157 M N -0.121 119.386 119.600 -0.156 0.000 2.132 157 M HA -0.066 4.414 4.480 0.000 0.000 0.263 157 M C 2.556 178.621 176.300 -0.391 0.000 1.065 157 M CA 1.245 56.435 55.300 -0.182 0.000 1.122 157 M CB -0.811 31.717 32.600 -0.121 0.000 1.365 157 M HN 0.358 nan 8.290 nan 0.000 0.411 158 Q N 0.550 119.930 119.800 -0.700 0.000 2.079 158 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 158 Q C 1.723 177.668 176.000 -0.093 0.000 0.974 158 Q CA 1.253 56.581 55.803 -0.792 0.000 0.840 158 Q CB 0.105 28.398 28.738 -0.741 0.000 0.898 158 Q HN 0.470 nan 8.270 nan 0.000 0.430 159 N N 0.671 119.326 118.700 -0.076 0.000 2.069 159 N HA -0.180 4.560 4.740 0.000 0.000 0.191 159 N C 1.677 177.192 175.510 0.009 0.000 1.031 159 N CA 1.476 54.531 53.050 0.008 0.000 0.852 159 N CB -0.538 37.939 38.487 -0.016 0.000 1.018 159 N HN 0.329 nan 8.380 nan 0.000 0.423 160 A N 1.923 124.737 122.820 -0.011 0.000 1.883 160 A HA -0.114 4.206 4.320 0.000 0.000 0.217 160 A C 2.319 179.917 177.584 0.023 0.000 1.186 160 A CA 1.030 53.070 52.037 0.005 0.000 0.624 160 A CB -0.854 18.149 19.000 0.006 0.000 0.822 160 A HN 0.271 nan 8.150 nan 0.000 0.444 161 L N -0.718 120.550 121.223 0.076 0.000 2.046 161 L HA -0.129 4.211 4.340 0.000 0.000 0.208 161 L C 2.619 179.441 176.870 -0.081 0.000 1.077 161 L CA 1.883 56.797 54.840 0.123 0.000 0.747 161 L CB -1.123 41.173 42.059 0.394 0.000 0.896 161 L HN 0.488 nan 8.230 nan 0.000 0.432 162 G N -0.727 107.981 108.800 -0.154 0.000 2.446 162 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 162 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 162 G C 1.455 176.164 174.900 -0.319 0.000 1.168 162 G CA 0.784 45.532 45.100 -0.587 0.000 0.771 162 G HN 0.456 nan 8.290 nan 0.000 0.551 163 E N 0.676 120.796 120.200 -0.133 0.000 2.031 163 E HA -0.088 4.262 4.350 0.000 0.000 0.193 163 E C 2.846 179.405 176.600 -0.068 0.000 0.994 163 E CA 1.057 57.409 56.400 -0.080 0.000 0.800 163 E CB -0.282 29.398 29.700 -0.033 0.000 0.752 163 E HN 0.299 nan 8.360 nan 0.000 0.447 164 A N 1.039 123.832 122.820 -0.045 0.000 2.024 164 A HA -0.140 4.180 4.320 0.000 0.000 0.220 164 A C 2.229 179.804 177.584 -0.014 0.000 1.164 164 A CA 0.975 53.010 52.037 -0.003 0.000 0.643 164 A CB -0.506 18.511 19.000 0.027 0.000 0.806 164 A HN 0.307 nan 8.150 nan 0.000 0.451 165 L N -1.211 119.938 121.223 -0.123 0.000 2.131 165 L HA -0.039 4.301 4.340 0.000 0.000 0.206 165 L C 2.769 179.590 176.870 -0.080 0.000 1.087 165 L CA 0.866 55.606 54.840 -0.167 0.000 0.767 165 L CB -0.534 41.263 42.059 -0.436 0.000 0.917 165 L HN 0.481 nan 8.230 nan 0.000 0.441 166 G N -0.196 108.536 108.800 -0.113 0.000 2.408 166 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 166 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 166 G C 1.268 176.164 174.900 -0.006 0.000 1.150 166 G CA 0.767 45.828 45.100 -0.064 0.000 0.776 166 G HN 0.456 nan 8.290 nan 0.000 0.542 167 N N -0.493 118.214 118.700 0.010 0.000 2.084 167 N HA -0.176 4.564 4.740 0.000 0.000 0.190 167 N C 2.036 177.569 175.510 0.039 0.000 1.030 167 N CA 1.312 54.376 53.050 0.024 0.000 0.849 167 N CB -0.330 38.178 38.487 0.034 0.000 1.012 167 N HN 0.396 nan 8.380 nan 0.000 0.423 168 Y N 2.024 122.313 120.300 -0.019 0.000 2.181 168 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 168 Y C 2.383 178.286 175.900 0.004 0.000 1.146 168 Y CA 1.244 59.348 58.100 0.007 0.000 1.164 168 Y CB -0.473 37.990 38.460 0.006 0.000 0.982 168 Y HN 0.034 nan 8.280 nan 0.000 0.515 169 A N 1.497 124.421 122.820 0.173 0.000 1.933 169 A HA -0.192 4.128 4.320 0.000 0.000 0.218 169 A C 2.386 179.954 177.584 -0.027 0.000 1.175 169 A CA 1.789 53.884 52.037 0.098 0.000 0.628 169 A CB -0.827 18.221 19.000 0.081 0.000 0.814 169 A HN 0.671 nan 8.150 nan 0.000 0.444 170 R N -0.431 120.049 120.500 -0.034 0.000 2.066 170 R HA -0.065 4.275 4.340 0.000 0.000 0.232 170 R C 1.615 177.875 176.300 -0.066 0.000 1.131 170 R CA 1.943 58.021 56.100 -0.035 0.000 0.955 170 R CB -0.845 29.442 30.300 -0.023 0.000 0.851 170 R HN 0.194 nan 8.270 nan 0.000 0.432 171 V N 0.857 120.698 119.914 -0.123 0.000 2.453 171 V HA -0.172 3.948 4.120 0.000 0.000 0.247 171 V C 2.525 178.511 176.094 -0.181 0.000 1.048 171 V CA 1.865 64.079 62.300 -0.143 0.000 1.049 171 V CB -0.285 31.435 31.823 -0.171 0.000 0.672 171 V HN 0.462 nan 8.190 nan 0.000 0.457 172 S N -0.315 115.205 115.700 -0.301 0.000 2.344 172 S HA -0.255 4.215 4.470 0.000 0.000 0.217 172 S C 2.081 176.642 174.600 -0.065 0.000 1.033 172 S CA 2.031 60.082 58.200 -0.248 0.000 1.017 172 S CB -0.217 62.787 63.200 -0.326 0.000 0.941 172 S HN 0.673 nan 8.310 nan 0.000 0.430 173 E N 1.585 121.771 120.200 -0.023 0.000 2.130 173 E HA -0.193 4.157 4.350 0.000 0.000 0.196 173 E C 1.832 178.491 176.600 0.098 0.000 0.998 173 E CA 1.558 57.989 56.400 0.051 0.000 0.806 173 E CB -0.230 29.500 29.700 0.050 0.000 0.738 173 E HN 0.622 nan 8.360 nan 0.000 0.459 174 N N 0.652 119.374 118.700 0.037 0.000 2.396 174 N HA -0.163 4.577 4.740 0.000 0.000 0.180 174 N C 1.060 176.586 175.510 0.025 0.000 1.028 174 N CA 0.464 53.534 53.050 0.034 0.000 0.893 174 N CB -0.307 38.178 38.487 -0.003 0.000 0.967 174 N HN 0.259 nan 8.380 nan 0.000 0.440 175 L N 0.903 122.136 121.223 0.017 0.000 2.974 175 L HA -0.001 4.339 4.340 0.000 0.000 0.250 175 L C 0.236 177.150 176.870 0.074 0.000 1.376 175 L CA 0.311 55.154 54.840 0.005 0.000 1.170 175 L CB -0.678 41.364 42.059 -0.028 0.000 1.577 175 L HN 0.360 nan 8.230 nan 0.000 0.429 176 Y N -2.189 118.062 120.300 -0.080 0.000 2.690 176 Y HA 0.181 4.731 4.550 0.000 0.000 0.306 176 Y C 1.179 176.977 175.900 -0.169 0.000 0.927 176 Y CA -0.450 57.572 58.100 -0.130 0.000 1.039 176 Y CB -0.015 38.407 38.460 -0.063 0.000 1.437 176 Y HN 0.066 nan 8.280 nan 0.000 0.585 177 R N 1.026 121.302 120.500 -0.374 0.000 2.386 177 R HA 0.044 4.384 4.340 0.000 0.000 0.216 177 R C 0.515 176.804 176.300 -0.019 0.000 1.119 177 R CA 0.875 56.876 56.100 -0.165 0.000 1.158 177 R CB -0.124 30.179 30.300 0.005 0.000 1.057 177 R HN 0.275 nan 8.270 nan 0.000 0.489 178 Q N -0.155 119.357 119.800 -0.480 0.000 2.023 178 Q HA 0.036 4.376 4.340 0.000 0.000 0.211 178 Q C -0.820 174.790 176.000 -0.651 0.000 0.787 178 Q CA 0.105 55.710 55.803 -0.330 0.000 1.035 178 Q CB 1.315 29.973 28.738 -0.133 0.000 1.221 178 Q HN 0.180 nan 8.270 nan 0.000 0.443 179 T N -0.929 112.841 114.554 -1.308 0.000 3.253 179 T HA 0.700 5.050 4.350 0.000 0.000 0.391 179 T C -0.375 173.717 174.700 -1.014 0.000 1.527 179 T CA -0.441 61.157 62.100 -0.838 0.000 1.268 179 T CB -0.343 68.271 68.868 -0.423 0.000 1.126 179 T HN 0.007 nan 8.240 nan 0.000 0.620 180 F N 0.000 119.921 119.950 -0.048 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 180 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574