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 1y7o_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPVVIXXXX XXXXSYDIYS RLLKDRIIXL TGPVEDNXAN SVIAQLLFLD DATA SEQUENCE AQDSTKDIYL YVNTPGGSVS AGLAIVDTXN FIKADVQTIV XGXAASXGTV DATA SEQUENCE IASSGAKGKR FXLPNAEYXI HQPXXXXXXX XXXXXXXXAP EHLLKTRNTL DATA SEQUENCE EKILAENSGQ SXEKVHADAE RDNWXSAQET LEYGFIDEIX ANNSL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N -0.035 120.538 120.570 0.004 0.000 3.062 2 I HA 0.563 4.733 4.170 -0.000 0.000 0.316 2 I C -1.992 174.056 176.117 -0.114 0.000 1.041 2 I CA -2.286 58.986 61.300 -0.046 0.000 1.069 2 I CB 0.584 38.564 38.000 -0.033 0.000 1.300 2 I HN 0.408 nan 8.210 nan 0.000 0.518 3 P HA -0.149 nan 4.420 nan 0.000 0.216 3 P C -0.867 176.357 177.300 -0.126 0.000 0.986 3 P CA 0.561 63.584 63.100 -0.128 0.000 0.901 3 P CB -0.418 31.183 31.700 -0.165 0.000 0.876 4 V N 5.237 125.109 119.914 -0.070 0.000 2.384 4 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 4 V C 0.589 176.683 176.094 0.001 0.000 1.020 4 V CA -0.485 61.794 62.300 -0.034 0.000 0.850 4 V CB 1.992 33.809 31.823 -0.008 0.000 0.987 4 V HN 0.135 nan 8.190 nan 0.000 0.436 5 V N 5.871 125.812 119.914 0.045 0.000 2.881 5 V HA 0.667 4.787 4.120 -0.000 0.000 0.316 5 V C -0.112 176.058 176.094 0.127 0.000 1.070 5 V CA -0.646 61.712 62.300 0.096 0.000 0.976 5 V CB 1.972 33.889 31.823 0.157 0.000 1.038 5 V HN 0.681 nan 8.190 nan 0.000 0.446 16 Y N 4.306 124.606 120.300 -0.001 0.000 2.636 16 Y HA 0.460 5.010 4.550 -0.000 0.000 0.341 16 Y C 0.145 176.040 175.900 -0.008 0.000 1.169 16 Y CA -1.239 56.861 58.100 -0.001 0.000 1.498 16 Y CB -0.577 37.881 38.460 -0.003 0.000 1.362 16 Y HN 0.145 nan 8.280 nan 0.000 0.494 17 D N 3.116 123.429 120.400 -0.146 0.000 2.364 17 D HA -0.114 4.526 4.640 -0.000 0.000 0.236 17 D C 1.366 177.411 176.300 -0.425 0.000 1.221 17 D CA 0.203 54.081 54.000 -0.203 0.000 0.891 17 D CB 0.900 41.692 40.800 -0.013 0.000 1.190 17 D HN 0.611 nan 8.370 nan 0.000 0.449 18 I N 1.742 122.057 120.570 -0.424 0.000 2.208 18 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 18 I C 1.495 177.367 176.117 -0.408 0.000 1.097 18 I CA 1.553 62.571 61.300 -0.471 0.000 1.363 18 I CB -0.384 37.298 38.000 -0.530 0.000 1.051 18 I HN 0.434 nan 8.210 nan 0.000 0.413 19 Y N 0.204 120.424 120.300 -0.134 0.000 2.274 19 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 19 Y C 2.712 178.577 175.900 -0.060 0.000 1.145 19 Y CA 1.344 59.395 58.100 -0.081 0.000 1.203 19 Y CB -1.251 37.182 38.460 -0.045 0.000 0.984 19 Y HN 0.146 nan 8.280 nan 0.000 0.533 20 S N -0.378 115.334 115.700 0.021 0.000 2.461 20 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 20 S C 1.955 176.584 174.600 0.047 0.000 1.005 20 S CA 0.405 58.644 58.200 0.064 0.000 0.942 20 S CB -0.056 63.216 63.200 0.120 0.000 0.776 20 S HN 0.430 nan 8.310 nan 0.000 0.514 21 R N 1.225 121.592 120.500 -0.221 0.000 2.066 21 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 21 R C 2.086 178.402 176.300 0.026 0.000 1.131 21 R CA 0.877 56.922 56.100 -0.092 0.000 0.955 21 R CB -0.752 29.415 30.300 -0.222 0.000 0.851 21 R HN 0.374 nan 8.270 nan 0.000 0.432 22 L N 0.844 122.067 121.223 -0.000 0.000 2.131 22 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 22 L C 2.466 179.408 176.870 0.119 0.000 1.092 22 L CA 0.673 55.540 54.840 0.045 0.000 0.759 22 L CB -0.416 41.659 42.059 0.027 0.000 0.903 22 L HN 0.144 nan 8.230 nan 0.000 0.435 23 L N -0.088 121.223 121.223 0.148 0.000 2.156 23 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 23 L C 2.545 179.546 176.870 0.218 0.000 1.095 23 L CA 1.593 56.552 54.840 0.198 0.000 0.770 23 L CB -0.467 41.721 42.059 0.215 0.000 0.914 23 L HN 0.074 nan 8.230 nan 0.000 0.439 24 K N -0.523 120.002 120.400 0.208 0.000 2.113 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 24 K C 0.627 177.315 176.600 0.146 0.000 1.047 24 K CA 1.592 57.993 56.287 0.190 0.000 0.928 24 K CB -0.094 32.516 32.500 0.184 0.000 0.716 24 K HN 0.417 nan 8.250 nan 0.000 0.446 25 D N 0.539 121.021 120.400 0.137 0.000 2.370 25 D HA 0.044 4.684 4.640 -0.000 0.000 0.230 25 D C -0.262 176.159 176.300 0.200 0.000 1.143 25 D CA 0.122 54.202 54.000 0.134 0.000 0.834 25 D CB 0.225 41.080 40.800 0.090 0.000 0.944 25 D HN 0.165 nan 8.370 nan 0.000 0.504 26 R N -0.523 120.095 120.500 0.196 0.000 3.776 26 R HA -0.174 4.166 4.340 -0.000 0.000 0.312 26 R C -0.144 176.327 176.300 0.286 0.000 1.181 26 R CA 0.456 56.680 56.100 0.206 0.000 0.836 26 R CB -2.273 28.122 30.300 0.159 0.000 1.324 26 R HN 0.279 nan 8.270 nan 0.000 0.501 27 I N 0.993 121.735 120.570 0.287 0.000 2.437 27 I HA 0.478 4.648 4.170 -0.000 0.000 0.298 27 I C 0.842 177.106 176.117 0.244 0.000 0.984 27 I CA -0.710 60.784 61.300 0.323 0.000 1.214 27 I CB 1.274 39.433 38.000 0.265 0.000 1.365 27 I HN 0.008 nan 8.210 nan 0.000 0.469 31 T N 2.748 117.292 114.554 -0.017 0.000 2.982 31 T HA 0.770 5.120 4.350 -0.000 0.000 0.321 31 T C -0.255 174.432 174.700 -0.022 0.000 1.229 31 T CA 0.329 62.419 62.100 -0.018 0.000 1.044 31 T CB 2.034 70.870 68.868 -0.053 0.000 1.184 31 T HN 1.305 nan 8.240 nan 0.000 0.477 32 G N 3.974 112.771 108.800 -0.006 0.000 2.796 32 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.226 32 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.226 32 G C -3.011 171.886 174.900 -0.005 0.000 1.381 32 G CA -1.149 43.947 45.100 -0.005 0.000 0.867 32 G HN 0.673 nan 8.290 nan 0.000 0.552 33 P HA 0.357 nan 4.420 nan 0.000 0.268 33 P C 0.402 177.694 177.300 -0.013 0.000 1.204 33 P CA -0.048 63.048 63.100 -0.006 0.000 0.768 33 P CB 1.260 32.957 31.700 -0.004 0.000 0.842 34 V N 3.169 123.073 119.914 -0.017 0.000 2.415 34 V HA 0.253 4.373 4.120 -0.000 0.000 0.267 34 V C -0.251 175.832 176.094 -0.017 0.000 1.042 34 V CA 0.169 62.458 62.300 -0.018 0.000 1.000 34 V CB -0.604 31.205 31.823 -0.023 0.000 1.015 34 V HN 0.579 nan 8.190 nan 0.000 0.478 35 E N 3.034 123.225 120.200 -0.014 0.000 2.423 35 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 35 E C 0.151 176.745 176.600 -0.010 0.000 0.948 35 E CA -0.738 55.655 56.400 -0.012 0.000 0.802 35 E CB 0.630 30.324 29.700 -0.010 0.000 1.339 35 E HN 0.329 nan 8.360 nan 0.000 0.445 36 D N -0.108 120.287 120.400 -0.008 0.000 2.133 36 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 36 D C 0.169 176.466 176.300 -0.006 0.000 0.997 36 D CA 1.163 55.159 54.000 -0.006 0.000 0.840 36 D CB -0.112 40.685 40.800 -0.005 0.000 0.947 36 D HN 0.302 nan 8.370 nan 0.000 0.452 40 N N 0.819 119.522 118.700 0.005 0.000 2.309 40 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 40 N C 1.748 177.266 175.510 0.014 0.000 1.018 40 N CA 1.453 54.509 53.050 0.010 0.000 0.876 40 N CB -0.004 38.487 38.487 0.006 0.000 0.972 40 N HN 0.471 nan 8.380 nan 0.000 0.434 41 S N -0.133 115.571 115.700 0.005 0.000 2.368 41 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 41 S C 1.897 176.509 174.600 0.019 0.000 1.029 41 S CA 0.752 58.955 58.200 0.005 0.000 0.988 41 S CB -0.321 62.871 63.200 -0.013 0.000 0.838 41 S HN 0.083 nan 8.310 nan 0.000 0.462 42 V N 1.944 121.869 119.914 0.018 0.000 2.343 42 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 42 V C 2.282 178.408 176.094 0.053 0.000 1.051 42 V CA 1.921 64.242 62.300 0.035 0.000 1.036 42 V CB -0.601 31.239 31.823 0.028 0.000 0.654 42 V HN 0.507 nan 8.190 nan 0.000 0.451 43 I N 0.251 120.848 120.570 0.046 0.000 2.252 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 43 I C 2.621 178.784 176.117 0.076 0.000 1.102 43 I CA 1.393 62.728 61.300 0.059 0.000 1.385 43 I CB -0.502 37.526 38.000 0.046 0.000 1.064 43 I HN 0.287 nan 8.210 nan 0.000 0.414 44 A N 0.072 122.932 122.820 0.067 0.000 1.933 44 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 44 A C 2.230 179.891 177.584 0.128 0.000 1.175 44 A CA 1.475 53.560 52.037 0.080 0.000 0.628 44 A CB -0.554 18.472 19.000 0.044 0.000 0.814 44 A HN 0.458 nan 8.150 nan 0.000 0.444 45 Q N -0.550 119.322 119.800 0.120 0.000 2.124 45 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 45 Q C 2.011 178.131 176.000 0.200 0.000 0.977 45 Q CA 1.324 57.236 55.803 0.181 0.000 0.850 45 Q CB -0.285 28.535 28.738 0.136 0.000 0.901 45 Q HN 0.690 nan 8.270 nan 0.000 0.429 46 L N -0.059 121.244 121.223 0.133 0.000 2.044 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 46 L C 2.191 179.119 176.870 0.096 0.000 1.075 46 L CA 0.868 55.767 54.840 0.098 0.000 0.747 46 L CB -0.318 41.789 42.059 0.079 0.000 0.903 46 L HN 0.228 nan 8.230 nan 0.000 0.435 47 L N -1.348 119.950 121.223 0.125 0.000 2.083 47 L HA -0.229 4.110 4.340 -0.000 0.000 0.209 47 L C 2.548 179.500 176.870 0.137 0.000 1.083 47 L CA 1.050 55.964 54.840 0.122 0.000 0.752 47 L CB -0.560 41.581 42.059 0.136 0.000 0.899 47 L HN 0.184 nan 8.230 nan 0.000 0.433 48 F N 0.871 120.844 119.950 0.037 0.000 2.102 48 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 48 F C 2.145 177.962 175.800 0.028 0.000 1.105 48 F CA 1.570 59.590 58.000 0.034 0.000 1.239 48 F CB -0.293 38.730 39.000 0.039 0.000 0.991 48 F HN -0.138 nan 8.300 nan 0.000 0.474 49 L N -0.129 120.998 121.223 -0.159 0.000 2.093 49 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 49 L C 2.148 178.896 176.870 -0.204 0.000 1.085 49 L CA 1.663 56.344 54.840 -0.265 0.000 0.755 49 L CB -0.814 41.207 42.059 -0.063 0.000 0.904 49 L HN 0.156 nan 8.230 nan 0.000 0.435 50 D N 0.158 120.489 120.400 -0.114 0.000 2.117 50 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 50 D C 2.170 178.397 176.300 -0.121 0.000 0.987 50 D CA 1.395 55.332 54.000 -0.105 0.000 0.829 50 D CB 0.153 40.906 40.800 -0.077 0.000 0.961 50 D HN 0.249 nan 8.370 nan 0.000 0.460 51 A N -0.061 122.689 122.820 -0.117 0.000 1.969 51 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 51 A C 2.130 179.627 177.584 -0.145 0.000 1.169 51 A CA 1.099 53.080 52.037 -0.095 0.000 0.635 51 A CB -0.447 18.536 19.000 -0.028 0.000 0.810 51 A HN 0.251 nan 8.150 nan 0.000 0.445 52 Q N -0.982 118.654 119.800 -0.274 0.000 2.084 52 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 52 Q C -0.338 175.570 176.000 -0.153 0.000 0.978 52 Q CA 1.346 56.991 55.803 -0.263 0.000 0.844 52 Q CB 0.069 28.551 28.738 -0.426 0.000 0.898 52 Q HN 0.597 nan 8.270 nan 0.000 0.426 53 D N -1.153 119.161 120.400 -0.143 0.000 2.266 53 D HA 0.007 4.647 4.640 -0.000 0.000 0.218 53 D C -0.181 176.062 176.300 -0.095 0.000 1.311 53 D CA 0.058 54.000 54.000 -0.097 0.000 0.918 53 D CB 0.519 41.272 40.800 -0.079 0.000 1.530 53 D HN -0.004 nan 8.370 nan 0.000 0.514 54 S N 0.655 116.302 115.700 -0.088 0.000 2.660 54 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 54 S C 1.430 175.983 174.600 -0.078 0.000 0.966 54 S CA 1.053 59.198 58.200 -0.092 0.000 0.940 54 S CB -0.283 62.858 63.200 -0.098 0.000 0.773 54 S HN 0.474 nan 8.310 nan 0.000 0.535 55 T N -2.144 112.372 114.554 -0.064 0.000 2.985 55 T HA 0.298 4.648 4.350 -0.000 0.000 0.254 55 T C 0.434 175.107 174.700 -0.045 0.000 1.021 55 T CA -0.427 61.643 62.100 -0.050 0.000 0.957 55 T CB -0.017 68.829 68.868 -0.037 0.000 1.047 55 T HN 0.141 nan 8.240 nan 0.000 0.511 56 K N 2.302 122.672 120.400 -0.050 0.000 2.143 56 K HA 0.358 4.678 4.320 -0.000 0.000 0.272 56 K C -0.750 175.794 176.600 -0.094 0.000 1.001 56 K CA -0.663 55.599 56.287 -0.043 0.000 0.915 56 K CB 0.982 33.472 32.500 -0.016 0.000 1.047 56 K HN 0.247 nan 8.250 nan 0.000 0.458 57 D N 1.596 121.916 120.400 -0.134 0.000 2.368 57 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 57 D C 0.265 176.285 176.300 -0.467 0.000 1.169 57 D CA 0.206 54.027 54.000 -0.299 0.000 0.906 57 D CB 0.629 41.206 40.800 -0.372 0.000 1.187 57 D HN 0.266 nan 8.370 nan 0.000 0.435 58 I N 0.703 120.981 120.570 -0.487 0.000 2.603 58 I HA 0.255 4.425 4.170 -0.000 0.000 0.300 58 I C -0.870 174.936 176.117 -0.518 0.000 1.017 58 I CA -0.919 60.156 61.300 -0.376 0.000 1.098 58 I CB 1.254 39.177 38.000 -0.129 0.000 1.279 58 I HN 0.168 nan 8.210 nan 0.000 0.437 59 Y N 5.709 126.064 120.300 0.092 0.000 2.345 59 Y HA 0.467 5.017 4.550 -0.000 0.000 0.331 59 Y C -0.452 175.526 175.900 0.130 0.000 0.959 59 Y CA -0.784 57.367 58.100 0.084 0.000 1.204 59 Y CB 1.324 39.846 38.460 0.103 0.000 1.135 59 Y HN 0.319 nan 8.280 nan 0.000 0.477 60 L N 5.138 126.456 121.223 0.159 0.000 2.287 60 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 60 L C -1.376 175.572 176.870 0.130 0.000 1.055 60 L CA -0.685 54.249 54.840 0.157 0.000 0.863 60 L CB -0.413 41.702 42.059 0.092 0.000 1.245 60 L HN 0.438 nan 8.230 nan 0.000 0.432 61 Y N 3.552 123.925 120.300 0.122 0.000 2.377 61 Y HA 0.424 4.973 4.550 -0.000 0.000 0.330 61 Y C 0.223 176.170 175.900 0.079 0.000 1.108 61 Y CA -0.035 58.129 58.100 0.106 0.000 1.308 61 Y CB 1.064 39.579 38.460 0.093 0.000 1.216 61 Y HN 0.251 nan 8.280 nan 0.000 0.518 62 V N 4.022 124.051 119.914 0.191 0.000 2.487 62 V HA 0.378 4.497 4.120 -0.000 0.000 0.298 62 V C -0.661 175.503 176.094 0.117 0.000 1.028 62 V CA -0.919 61.453 62.300 0.121 0.000 0.860 62 V CB 1.707 33.579 31.823 0.082 0.000 0.991 62 V HN 0.755 nan 8.190 nan 0.000 0.427 63 N N 2.441 121.192 118.700 0.085 0.000 2.732 63 N HA 0.322 5.062 4.740 -0.000 0.000 0.247 63 N C -1.118 174.419 175.510 0.044 0.000 1.305 63 N CA -0.024 53.070 53.050 0.072 0.000 0.762 63 N CB 1.737 40.272 38.487 0.079 0.000 1.361 63 N HN 0.719 nan 8.380 nan 0.000 0.545 64 T N 1.761 116.334 114.554 0.032 0.000 2.933 64 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 64 T C -2.163 172.551 174.700 0.023 0.000 1.092 64 T CA -1.479 60.632 62.100 0.017 0.000 1.008 64 T CB 1.540 70.407 68.868 -0.003 0.000 1.102 64 T HN 0.174 nan 8.240 nan 0.000 0.469 65 P HA 0.283 nan 4.420 nan 0.000 0.229 65 P C 0.922 178.224 177.300 0.004 0.000 1.160 65 P CA 1.137 64.270 63.100 0.055 0.000 0.777 65 P CB -0.038 31.700 31.700 0.064 0.000 0.814 66 G N -1.553 107.234 108.800 -0.021 0.000 2.295 66 G HA2 0.346 4.306 3.960 -0.000 0.000 0.195 66 G HA3 0.346 4.306 3.960 -0.000 0.000 0.195 66 G C -0.114 174.765 174.900 -0.036 0.000 1.269 66 G CA -0.017 45.053 45.100 -0.049 0.000 1.170 66 G HN 0.580 nan 8.290 nan 0.000 0.511 67 G N -1.413 107.362 108.800 -0.042 0.000 2.255 67 G HA2 0.443 4.403 3.960 -0.000 0.000 0.216 67 G HA3 0.443 4.403 3.960 -0.000 0.000 0.216 67 G C 0.465 175.343 174.900 -0.037 0.000 1.307 67 G CA 1.048 46.129 45.100 -0.032 0.000 1.162 67 G HN 2.375 nan 8.290 nan 0.000 0.494 68 S N -0.160 115.523 115.700 -0.028 0.000 2.544 68 S HA 0.272 4.742 4.470 -0.000 0.000 0.290 68 S C 1.704 176.285 174.600 -0.032 0.000 1.276 68 S CA 0.515 58.700 58.200 -0.025 0.000 1.075 68 S CB 0.982 64.172 63.200 -0.016 0.000 0.849 68 S HN 1.429 nan 8.310 nan 0.000 0.494 69 V N 5.323 125.216 119.914 -0.035 0.000 2.379 69 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 69 V C 2.690 178.768 176.094 -0.027 0.000 1.044 69 V CA 2.128 64.403 62.300 -0.041 0.000 1.036 69 V CB -1.068 30.725 31.823 -0.049 0.000 0.664 69 V HN 0.969 nan 8.190 nan 0.000 0.453 70 S N -0.187 115.505 115.700 -0.013 0.000 2.370 70 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 70 S C 2.095 176.691 174.600 -0.008 0.000 1.033 70 S CA 1.750 59.948 58.200 -0.005 0.000 1.011 70 S CB -0.312 62.890 63.200 0.004 0.000 0.852 70 S HN 0.625 nan 8.310 nan 0.000 0.457 71 A N 0.320 123.133 122.820 -0.011 0.000 1.968 71 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 71 A C 2.224 179.802 177.584 -0.010 0.000 1.169 71 A CA 1.504 53.536 52.037 -0.009 0.000 0.638 71 A CB -1.189 17.805 19.000 -0.010 0.000 0.812 71 A HN 0.594 nan 8.150 nan 0.000 0.446 72 G N -0.414 108.375 108.800 -0.019 0.000 2.408 72 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 72 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 72 G C 1.475 176.364 174.900 -0.017 0.000 1.156 72 G CA 0.754 45.841 45.100 -0.023 0.000 0.793 72 G HN 0.400 nan 8.290 nan 0.000 0.535 73 L N 0.627 121.839 121.223 -0.018 0.000 2.291 73 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 73 L C 3.244 180.113 176.870 -0.003 0.000 1.120 73 L CA 0.626 55.459 54.840 -0.012 0.000 0.799 73 L CB -0.124 41.926 42.059 -0.016 0.000 0.925 73 L HN 0.305 nan 8.230 nan 0.000 0.446 74 A N 0.472 123.291 122.820 -0.002 0.000 1.872 74 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 74 A C 2.164 179.757 177.584 0.015 0.000 1.187 74 A CA 1.177 53.216 52.037 0.003 0.000 0.614 74 A CB -0.513 18.487 19.000 0.000 0.000 0.826 74 A HN 0.302 nan 8.150 nan 0.000 0.442 75 I N -0.198 120.381 120.570 0.015 0.000 2.151 75 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 75 I C 2.336 178.472 176.117 0.032 0.000 1.080 75 I CA 1.374 62.689 61.300 0.025 0.000 1.339 75 I CB -0.446 37.565 38.000 0.017 0.000 1.039 75 I HN 0.154 nan 8.210 nan 0.000 0.409 76 V N 0.665 120.592 119.914 0.022 0.000 2.343 76 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 76 V C 2.082 178.202 176.094 0.042 0.000 1.051 76 V CA 2.023 64.339 62.300 0.027 0.000 1.036 76 V CB -0.668 31.163 31.823 0.014 0.000 0.654 76 V HN 0.416 nan 8.190 nan 0.000 0.451 77 D N -0.252 120.171 120.400 0.039 0.000 2.144 77 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 77 D C 1.368 177.731 176.300 0.106 0.000 0.978 77 D CA 0.933 54.965 54.000 0.053 0.000 0.833 77 D CB -0.316 40.493 40.800 0.017 0.000 0.961 77 D HN 0.417 nan 8.370 nan 0.000 0.470 81 F N 4.239 124.189 119.950 0.001 0.000 2.206 81 F HA 0.283 4.810 4.527 -0.000 0.000 0.298 81 F C 0.877 176.676 175.800 -0.002 0.000 1.090 81 F CA 0.342 58.342 58.000 0.001 0.000 1.323 81 F CB 0.005 39.007 39.000 0.003 0.000 1.028 81 F HN 0.017 nan 8.300 nan 0.000 0.492 82 I N 0.042 120.489 120.570 -0.205 0.000 2.496 82 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 82 I C 0.903 176.884 176.117 -0.226 0.000 1.080 82 I CA -0.612 60.513 61.300 -0.292 0.000 1.404 82 I CB 1.242 39.176 38.000 -0.111 0.000 1.403 82 I HN -0.021 nan 8.210 nan 0.000 0.539 83 K N 5.151 125.400 120.400 -0.251 0.000 2.063 83 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 83 K C 1.135 177.666 176.600 -0.115 0.000 1.048 83 K CA 1.329 57.516 56.287 -0.167 0.000 0.928 83 K CB -0.541 31.869 32.500 -0.150 0.000 0.713 83 K HN 0.833 nan 8.250 nan 0.000 0.442 84 A N 2.376 125.128 122.820 -0.113 0.000 2.546 84 A HA -0.024 4.296 4.320 -0.000 0.000 0.243 84 A C -0.583 176.948 177.584 -0.088 0.000 1.063 84 A CA -0.198 51.780 52.037 -0.097 0.000 0.757 84 A CB -0.047 18.892 19.000 -0.102 0.000 0.991 84 A HN 0.162 nan 8.150 nan 0.000 0.503 85 D N 1.575 121.924 120.400 -0.085 0.000 2.390 85 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 85 D C -0.233 176.005 176.300 -0.102 0.000 1.144 85 D CA 0.284 54.239 54.000 -0.076 0.000 0.880 85 D CB 1.105 41.867 40.800 -0.062 0.000 1.182 85 D HN 0.150 nan 8.370 nan 0.000 0.451 86 V N 4.315 124.187 119.914 -0.069 0.000 2.304 86 V HA 0.063 4.183 4.120 -0.000 0.000 0.269 86 V C 0.619 176.693 176.094 -0.035 0.000 1.036 86 V CA -0.674 61.587 62.300 -0.065 0.000 0.840 86 V CB 0.438 32.248 31.823 -0.022 0.000 1.036 86 V HN 0.323 nan 8.190 nan 0.000 0.466 87 Q N 2.790 122.562 119.800 -0.046 0.000 2.392 87 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 87 Q C 0.396 176.452 176.000 0.093 0.000 1.003 87 Q CA -0.032 55.819 55.803 0.081 0.000 0.888 87 Q CB 1.006 29.888 28.738 0.240 0.000 1.260 87 Q HN 0.827 nan 8.270 nan 0.000 0.435 88 T N -1.360 113.265 114.554 0.119 0.000 2.907 88 T HA 0.747 5.096 4.350 -0.000 0.000 0.292 88 T C -0.484 174.287 174.700 0.119 0.000 1.043 88 T CA -0.817 61.335 62.100 0.086 0.000 1.003 88 T CB 0.875 69.788 68.868 0.075 0.000 1.084 88 T HN 0.402 nan 8.240 nan 0.000 0.483 89 I N 2.356 122.924 120.570 -0.003 0.000 2.503 89 I HA 0.378 4.548 4.170 -0.000 0.000 0.282 89 I C 0.028 176.181 176.117 0.060 0.000 1.059 89 I CA -0.775 60.505 61.300 -0.033 0.000 1.081 89 I CB 1.893 39.577 38.000 -0.527 0.000 1.210 89 I HN 0.537 nan 8.210 nan 0.000 0.450 95 A N 1.533 124.258 122.820 -0.158 0.000 2.479 95 A HA 1.078 5.398 4.320 -0.000 0.000 0.296 95 A C 0.430 177.880 177.584 -0.224 0.000 1.121 95 A CA 0.361 52.258 52.037 -0.234 0.000 0.743 95 A CB 0.804 19.722 19.000 -0.137 0.000 1.323 95 A HN 2.938 nan 8.150 nan 0.000 0.415 99 T N 0.129 114.425 114.554 -0.431 0.000 2.896 99 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 99 T C 2.279 176.801 174.700 -0.298 0.000 1.050 99 T CA 1.637 63.369 62.100 -0.614 0.000 1.140 99 T CB -0.301 68.011 68.868 -0.926 0.000 0.877 99 T HN 0.107 nan 8.240 nan 0.000 0.457 100 V N 1.533 121.314 119.914 -0.222 0.000 2.332 100 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 100 V C 2.625 178.688 176.094 -0.052 0.000 1.055 100 V CA 1.626 63.859 62.300 -0.113 0.000 1.038 100 V CB -0.690 31.074 31.823 -0.099 0.000 0.651 100 V HN 0.461 nan 8.190 nan 0.000 0.450 101 I N 0.088 120.622 120.570 -0.060 0.000 2.133 101 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 101 I C 2.678 178.802 176.117 0.012 0.000 1.074 101 I CA 1.505 62.794 61.300 -0.019 0.000 1.342 101 I CB -0.596 37.390 38.000 -0.023 0.000 1.053 101 I HN 0.258 nan 8.210 nan 0.000 0.404 102 A N 0.618 123.445 122.820 0.012 0.000 1.883 102 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 102 A C 2.481 180.134 177.584 0.115 0.000 1.186 102 A CA 2.460 54.543 52.037 0.077 0.000 0.624 102 A CB -1.084 17.989 19.000 0.122 0.000 0.822 102 A HN 0.535 nan 8.150 nan 0.000 0.444 103 S N -0.747 115.039 115.700 0.144 0.000 2.419 103 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 103 S C 1.763 176.437 174.600 0.124 0.000 1.016 103 S CA 1.517 59.831 58.200 0.191 0.000 0.974 103 S CB -0.597 62.768 63.200 0.276 0.000 0.786 103 S HN 0.365 nan 8.310 nan 0.000 0.492 104 S N 1.526 117.274 115.700 0.079 0.000 2.603 104 S HA 0.280 4.750 4.470 -0.000 0.000 0.229 104 S C 1.225 175.850 174.600 0.042 0.000 0.972 104 S CA 0.273 58.507 58.200 0.056 0.000 0.935 104 S CB -0.716 62.508 63.200 0.040 0.000 0.769 104 S HN 0.806 nan 8.310 nan 0.000 0.536 105 G N 1.042 109.867 108.800 0.042 0.000 2.699 105 G HA2 0.447 4.407 3.960 -0.000 0.000 0.246 105 G HA3 0.447 4.407 3.960 -0.000 0.000 0.246 105 G C 0.036 174.940 174.900 0.006 0.000 1.219 105 G CA -0.251 44.862 45.100 0.023 0.000 0.866 105 G HN 0.452 nan 8.290 nan 0.000 0.572 106 A N 0.479 123.294 122.820 -0.009 0.000 2.545 106 A HA 0.335 4.655 4.320 -0.000 0.000 0.253 106 A C 0.760 178.322 177.584 -0.035 0.000 1.074 106 A CA 0.082 52.107 52.037 -0.019 0.000 0.760 106 A CB -0.012 18.974 19.000 -0.024 0.000 1.005 106 A HN 0.582 nan 8.150 nan 0.000 0.506 107 K N 1.680 122.064 120.400 -0.028 0.000 2.511 107 K HA 0.313 4.632 4.320 -0.000 0.000 0.280 107 K C 1.366 177.930 176.600 -0.061 0.000 1.008 107 K CA 1.791 58.054 56.287 -0.040 0.000 1.050 107 K CB 0.067 32.552 32.500 -0.025 0.000 0.889 107 K HN 1.535 nan 8.250 nan 0.000 0.484 108 G N 3.043 111.785 108.800 -0.096 0.000 2.179 108 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 108 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 108 G C 0.139 174.920 174.900 -0.198 0.000 0.977 108 G CA 0.523 45.551 45.100 -0.120 0.000 0.641 108 G HN 0.586 nan 8.290 nan 0.000 0.533 109 K N -0.123 120.134 120.400 -0.239 0.000 2.826 109 K HA 0.231 4.550 4.320 -0.000 0.000 0.206 109 K C 0.303 176.629 176.600 -0.456 0.000 1.116 109 K CA -0.476 55.629 56.287 -0.304 0.000 1.045 109 K CB 1.103 33.616 32.500 0.022 0.000 0.758 109 K HN 0.255 nan 8.250 nan 0.000 0.465 110 R N 0.762 120.922 120.500 -0.566 0.000 2.265 110 R HA 0.442 4.782 4.340 -0.000 0.000 0.328 110 R C -0.738 175.263 176.300 -0.497 0.000 0.969 110 R CA -0.312 55.589 56.100 -0.331 0.000 0.832 110 R CB 0.610 30.833 30.300 -0.128 0.000 1.139 110 R HN -0.074 nan 8.270 nan 0.000 0.457 114 P HA -0.009 nan 4.420 nan 0.000 0.217 114 P C 0.642 177.973 177.300 0.052 0.000 1.151 114 P CA 1.051 64.184 63.100 0.056 0.000 0.828 114 P CB 0.223 31.949 31.700 0.044 0.000 0.788 115 N N -0.828 117.900 118.700 0.046 0.000 2.280 115 N HA 0.145 4.885 4.740 -0.000 0.000 0.192 115 N C 0.652 176.186 175.510 0.039 0.000 1.109 115 N CA 0.025 53.096 53.050 0.035 0.000 0.855 115 N CB 0.131 38.629 38.487 0.019 0.000 0.974 115 N HN 0.083 nan 8.380 nan 0.000 0.482 116 A N 1.085 123.945 122.820 0.067 0.000 2.386 116 A HA 0.254 4.574 4.320 -0.000 0.000 0.246 116 A C 0.426 178.081 177.584 0.119 0.000 1.089 116 A CA 0.119 52.210 52.037 0.088 0.000 0.790 116 A CB 0.636 19.711 19.000 0.125 0.000 1.042 116 A HN 0.167 nan 8.150 nan 0.000 0.497 117 E N -1.468 118.827 120.200 0.159 0.000 2.410 117 E HA 0.607 4.957 4.350 -0.000 0.000 0.269 117 E C -1.750 175.120 176.600 0.450 0.000 0.937 117 E CA -0.411 56.152 56.400 0.273 0.000 0.793 117 E CB 1.924 31.737 29.700 0.187 0.000 1.314 117 E HN 0.624 nan 8.360 nan 0.000 0.447 121 H N 5.127 124.030 119.070 -0.279 0.000 2.964 121 H HA 0.207 4.763 4.556 -0.000 0.000 0.328 121 H C -0.739 174.460 175.328 -0.215 0.000 1.030 121 H CA 0.931 56.842 56.048 -0.228 0.000 1.445 121 H CB 0.970 30.591 29.762 -0.235 0.000 1.449 121 H HN 0.305 nan 8.280 nan 0.000 0.581 122 Q N 7.374 126.708 119.800 -0.777 0.000 2.462 122 Q HA 0.284 4.624 4.340 -0.000 0.000 0.247 122 Q C -2.130 173.453 176.000 -0.694 0.000 1.044 122 Q CA -1.855 53.610 55.803 -0.563 0.000 0.803 122 Q CB 1.483 30.008 28.738 -0.355 0.000 1.190 122 Q HN 0.633 nan 8.270 nan 0.000 0.507 140 P HA 0.031 nan 4.420 nan 0.000 0.219 140 P C 1.147 178.469 177.300 0.037 0.000 1.154 140 P CA 1.179 64.299 63.100 0.033 0.000 0.826 140 P CB 0.338 32.051 31.700 0.021 0.000 0.795 141 E N -0.975 119.252 120.200 0.046 0.000 2.130 141 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 141 E C 2.135 178.775 176.600 0.067 0.000 0.998 141 E CA 1.075 57.504 56.400 0.048 0.000 0.806 141 E CB -0.380 29.350 29.700 0.049 0.000 0.738 141 E HN 0.340 nan 8.360 nan 0.000 0.459 142 H N -0.217 118.849 119.070 -0.007 0.000 2.372 142 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 142 H C 2.153 177.472 175.328 -0.016 0.000 1.065 142 H CA 1.136 57.177 56.048 -0.011 0.000 1.364 142 H CB 0.129 29.885 29.762 -0.011 0.000 1.406 142 H HN 0.185 nan 8.280 nan 0.000 0.521 143 L N 0.366 121.568 121.223 -0.034 0.000 2.042 143 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 143 L C 2.783 179.583 176.870 -0.117 0.000 1.076 143 L CA 0.758 55.546 54.840 -0.086 0.000 0.749 143 L CB -0.454 41.590 42.059 -0.025 0.000 0.893 143 L HN 0.211 nan 8.230 nan 0.000 0.432 144 L N 0.085 121.263 121.223 -0.074 0.000 2.046 144 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 144 L C 2.591 179.412 176.870 -0.082 0.000 1.077 144 L CA 1.781 56.584 54.840 -0.061 0.000 0.747 144 L CB -0.358 41.689 42.059 -0.020 0.000 0.896 144 L HN 0.080 nan 8.230 nan 0.000 0.432 145 K N -1.452 118.882 120.400 -0.110 0.000 2.026 145 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 145 K C 1.943 178.445 176.600 -0.163 0.000 1.048 145 K CA 2.052 58.265 56.287 -0.123 0.000 0.929 145 K CB -0.299 32.120 32.500 -0.136 0.000 0.713 145 K HN 0.335 nan 8.250 nan 0.000 0.439 146 T N 0.378 114.776 114.554 -0.262 0.000 2.720 146 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 146 T C 1.786 176.398 174.700 -0.147 0.000 1.037 146 T CA 1.035 63.001 62.100 -0.223 0.000 1.144 146 T CB -0.118 68.588 68.868 -0.271 0.000 0.864 146 T HN 0.194 nan 8.240 nan 0.000 0.444 147 R N 0.851 121.266 120.500 -0.142 0.000 2.115 147 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 147 R C 2.077 178.313 176.300 -0.107 0.000 1.111 147 R CA 1.213 57.230 56.100 -0.139 0.000 0.976 147 R CB -0.340 29.867 30.300 -0.155 0.000 0.870 147 R HN 0.569 nan 8.270 nan 0.000 0.445 148 N N -1.055 117.601 118.700 -0.074 0.000 2.135 148 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 148 N C 1.446 176.940 175.510 -0.028 0.000 1.027 148 N CA 1.685 54.718 53.050 -0.029 0.000 0.849 148 N CB -0.070 38.413 38.487 -0.006 0.000 1.002 148 N HN 0.132 nan 8.380 nan 0.000 0.425 149 T N 1.702 116.228 114.554 -0.046 0.000 2.759 149 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 149 T C 1.965 176.646 174.700 -0.032 0.000 1.042 149 T CA 0.825 62.904 62.100 -0.035 0.000 1.140 149 T CB -0.304 68.536 68.868 -0.048 0.000 0.864 149 T HN 0.164 nan 8.240 nan 0.000 0.455 150 L N 0.360 121.549 121.223 -0.056 0.000 2.093 150 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 150 L C 2.775 179.621 176.870 -0.040 0.000 1.085 150 L CA 1.405 56.208 54.840 -0.062 0.000 0.755 150 L CB -0.487 41.510 42.059 -0.102 0.000 0.904 150 L HN 0.338 nan 8.230 nan 0.000 0.435 151 E N -0.156 120.024 120.200 -0.033 0.000 2.028 151 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 151 E C 2.127 178.758 176.600 0.051 0.000 0.984 151 E CA 0.519 56.924 56.400 0.008 0.000 0.800 151 E CB 0.062 29.762 29.700 0.001 0.000 0.758 151 E HN 0.213 nan 8.360 nan 0.000 0.448 152 K N 0.681 121.104 120.400 0.038 0.000 2.117 152 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 152 K C 2.069 178.700 176.600 0.053 0.000 1.053 152 K CA 1.535 57.847 56.287 0.042 0.000 0.935 152 K CB -0.327 32.187 32.500 0.024 0.000 0.719 152 K HN 0.179 nan 8.250 nan 0.000 0.460 153 I N 0.654 121.250 120.570 0.043 0.000 2.286 153 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 153 I C 2.191 178.367 176.117 0.099 0.000 1.104 153 I CA 0.707 62.038 61.300 0.052 0.000 1.397 153 I CB -0.103 37.913 38.000 0.026 0.000 1.072 153 I HN 0.125 nan 8.210 nan 0.000 0.417 154 L N 0.425 121.720 121.223 0.121 0.000 2.131 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 154 L C 2.776 179.842 176.870 0.327 0.000 1.092 154 L CA 1.189 56.184 54.840 0.259 0.000 0.759 154 L CB -0.704 41.490 42.059 0.225 0.000 0.903 154 L HN 0.240 nan 8.230 nan 0.000 0.435 155 A N 0.038 122.977 122.820 0.198 0.000 1.854 155 A HA -0.194 4.125 4.320 -0.000 0.000 0.214 155 A C 2.168 179.806 177.584 0.091 0.000 1.192 155 A CA 1.418 53.538 52.037 0.138 0.000 0.611 155 A CB -0.433 18.625 19.000 0.096 0.000 0.832 155 A HN 0.390 nan 8.150 nan 0.000 0.442 156 E N 0.047 120.295 120.200 0.080 0.000 2.097 156 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 156 E C 1.596 178.236 176.600 0.067 0.000 1.000 156 E CA 1.370 57.804 56.400 0.057 0.000 0.804 156 E CB -0.187 29.542 29.700 0.049 0.000 0.740 156 E HN 0.523 nan 8.360 nan 0.000 0.454 157 N N -0.235 118.536 118.700 0.117 0.000 2.396 157 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 157 N C 1.499 177.081 175.510 0.120 0.000 1.028 157 N CA 1.233 54.369 53.050 0.143 0.000 0.893 157 N CB 0.182 38.802 38.487 0.222 0.000 0.967 157 N HN 0.116 nan 8.380 nan 0.000 0.440 158 S N -2.018 113.725 115.700 0.072 0.000 2.559 158 S HA 0.318 4.788 4.470 -0.000 0.000 0.226 158 S C 1.383 175.907 174.600 -0.126 0.000 1.000 158 S CA 0.292 58.425 58.200 -0.112 0.000 0.948 158 S CB 0.416 63.390 63.200 -0.376 0.000 0.870 158 S HN 0.280 nan 8.310 nan 0.000 0.497 159 G N 1.381 110.145 108.800 -0.060 0.000 2.186 159 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.266 159 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.266 159 G C 0.067 174.912 174.900 -0.092 0.000 0.982 159 G CA 0.619 45.678 45.100 -0.068 0.000 0.670 159 G HN 0.566 nan 8.290 nan 0.000 0.533 160 Q N 0.129 119.864 119.800 -0.107 0.000 2.249 160 Q HA 0.574 4.914 4.340 -0.000 0.000 0.226 160 Q C 0.939 176.911 176.000 -0.048 0.000 0.983 160 Q CA 0.263 55.987 55.803 -0.132 0.000 0.930 160 Q CB 1.371 29.973 28.738 -0.226 0.000 1.193 160 Q HN 0.507 nan 8.270 nan 0.000 0.508 164 K N 1.365 121.808 120.400 0.072 0.000 2.057 164 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 164 K C 1.793 178.508 176.600 0.191 0.000 1.049 164 K CA 1.631 57.974 56.287 0.093 0.000 0.931 164 K CB 0.047 32.562 32.500 0.024 0.000 0.714 164 K HN 0.012 nan 8.250 nan 0.000 0.440 165 V N 1.042 121.087 119.914 0.219 0.000 2.307 165 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 165 V C 2.519 178.741 176.094 0.212 0.000 1.045 165 V CA 1.952 64.418 62.300 0.276 0.000 1.024 165 V CB -0.756 31.221 31.823 0.257 0.000 0.651 165 V HN 0.489 nan 8.190 nan 0.000 0.449 166 H N 1.113 120.235 119.070 0.086 0.000 2.319 166 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 166 H C 2.239 177.602 175.328 0.059 0.000 1.097 166 H CA 2.305 58.385 56.048 0.053 0.000 1.285 166 H CB -0.237 29.546 29.762 0.035 0.000 1.368 166 H HN 0.367 nan 8.280 nan 0.000 0.495 167 A N 0.611 123.623 122.820 0.321 0.000 1.933 167 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 167 A C 2.219 179.902 177.584 0.165 0.000 1.175 167 A CA 1.716 53.885 52.037 0.220 0.000 0.628 167 A CB -0.235 18.842 19.000 0.130 0.000 0.814 167 A HN 0.464 nan 8.150 nan 0.000 0.444 168 D N -0.415 120.088 120.400 0.171 0.000 2.213 168 D HA 0.102 4.742 4.640 -0.000 0.000 0.205 168 D C 2.143 178.496 176.300 0.087 0.000 0.961 168 D CA 1.157 55.246 54.000 0.149 0.000 0.853 168 D CB -0.110 40.834 40.800 0.240 0.000 0.967 168 D HN 0.419 nan 8.370 nan 0.000 0.496 169 A N 1.484 124.349 122.820 0.076 0.000 1.970 169 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 169 A C 1.997 179.644 177.584 0.106 0.000 1.170 169 A CA 1.291 53.345 52.037 0.029 0.000 0.645 169 A CB -0.441 18.530 19.000 -0.048 0.000 0.816 169 A HN 0.332 nan 8.150 nan 0.000 0.447 170 E N -0.614 119.640 120.200 0.090 0.000 2.268 170 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 170 E C 0.889 177.511 176.600 0.036 0.000 0.995 170 E CA 0.106 56.575 56.400 0.116 0.000 0.836 170 E CB -0.085 29.670 29.700 0.091 0.000 0.763 170 E HN 0.185 nan 8.360 nan 0.000 0.491 171 R N 1.275 121.782 120.500 0.012 0.000 2.641 171 R HA 0.092 4.431 4.340 -0.000 0.000 0.269 171 R C -0.527 175.685 176.300 -0.147 0.000 1.074 171 R CA -0.123 55.947 56.100 -0.050 0.000 1.133 171 R CB 0.545 30.840 30.300 -0.008 0.000 1.029 171 R HN 0.141 nan 8.270 nan 0.000 0.488 172 D N 1.345 121.629 120.400 -0.193 0.000 3.163 172 D HA 0.084 4.724 4.640 -0.000 0.000 0.284 172 D C -0.286 175.892 176.300 -0.203 0.000 1.368 172 D CA -0.185 53.649 54.000 -0.277 0.000 0.895 172 D CB -0.180 40.456 40.800 -0.274 0.000 1.061 172 D HN 0.423 nan 8.370 nan 0.000 0.496 173 N N -1.046 117.556 118.700 -0.164 0.000 2.430 173 N HA 0.377 5.117 4.740 -0.000 0.000 0.292 173 N C -0.451 174.981 175.510 -0.129 0.000 1.051 173 N CA -0.682 52.331 53.050 -0.061 0.000 0.917 173 N CB 0.996 39.493 38.487 0.016 0.000 1.164 173 N HN -0.065 nan 8.380 nan 0.000 0.484 177 A N 0.439 123.304 122.820 0.075 0.000 1.930 177 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 177 A C 2.071 179.673 177.584 0.031 0.000 1.175 177 A CA 1.605 53.671 52.037 0.048 0.000 0.627 177 A CB -0.902 18.133 19.000 0.058 0.000 0.815 177 A HN 0.671 nan 8.150 nan 0.000 0.443 178 Q N -0.025 119.799 119.800 0.041 0.000 2.050 178 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 178 Q C 1.914 177.938 176.000 0.039 0.000 0.980 178 Q CA 1.954 57.778 55.803 0.035 0.000 0.840 178 Q CB -0.359 28.401 28.738 0.037 0.000 0.898 178 Q HN 0.824 nan 8.270 nan 0.000 0.424 179 E N -0.727 119.508 120.200 0.058 0.000 2.077 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 179 E C 1.930 178.583 176.600 0.089 0.000 0.989 179 E CA 1.506 57.957 56.400 0.084 0.000 0.800 179 E CB 0.012 29.774 29.700 0.104 0.000 0.746 179 E HN 0.305 nan 8.360 nan 0.000 0.452 180 T N 1.450 116.025 114.554 0.036 0.000 2.867 180 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 180 T C 1.751 176.433 174.700 -0.030 0.000 1.057 180 T CA 0.626 62.705 62.100 -0.035 0.000 1.136 180 T CB -0.119 68.586 68.868 -0.272 0.000 0.874 180 T HN 0.027 nan 8.240 nan 0.000 0.466 181 L N 1.459 122.668 121.223 -0.023 0.000 2.056 181 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 181 L C 2.176 179.029 176.870 -0.028 0.000 1.078 181 L CA 1.803 56.626 54.840 -0.029 0.000 0.749 181 L CB -0.656 41.395 42.059 -0.014 0.000 0.901 181 L HN 0.140 nan 8.230 nan 0.000 0.433 182 E N -1.975 118.224 120.200 -0.002 0.000 2.204 182 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 182 E C 1.864 178.434 176.600 -0.049 0.000 0.989 182 E CA 1.157 57.546 56.400 -0.018 0.000 0.824 182 E CB -0.193 29.511 29.700 0.006 0.000 0.756 182 E HN 0.606 nan 8.360 nan 0.000 0.477 183 Y N -0.722 119.481 120.300 -0.163 0.000 2.395 183 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 183 Y C 1.549 177.177 175.900 -0.453 0.000 1.123 183 Y CA 1.249 59.177 58.100 -0.287 0.000 1.227 183 Y CB 0.699 38.986 38.460 -0.287 0.000 1.012 183 Y HN 0.103 nan 8.280 nan 0.000 0.552 184 G N -1.618 107.059 108.800 -0.206 0.000 2.184 184 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.206 184 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.206 184 G C 0.745 175.531 174.900 -0.189 0.000 0.995 184 G CA 0.112 45.078 45.100 -0.222 0.000 0.651 184 G HN 0.416 nan 8.290 nan 0.000 0.511 185 F N 0.971 120.922 119.950 0.001 0.000 2.502 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.298 185 F C 1.721 177.459 175.800 -0.104 0.000 1.111 185 F CA 1.030 59.000 58.000 -0.051 0.000 1.445 185 F CB 0.086 38.977 39.000 -0.181 0.000 1.081 185 F HN 0.456 nan 8.300 nan 0.000 0.558 186 I N -4.733 115.840 120.570 0.006 0.000 3.264 186 I HA 0.437 4.607 4.170 -0.000 0.000 0.315 186 I C -0.250 175.807 176.117 -0.100 0.000 1.154 186 I CA -0.856 60.409 61.300 -0.059 0.000 0.962 186 I CB 1.841 39.798 38.000 -0.072 0.000 1.265 186 I HN -0.346 nan 8.210 nan 0.000 0.463 187 D N -0.046 120.250 120.400 -0.172 0.000 2.482 187 D HA 0.158 4.798 4.640 -0.000 0.000 0.251 187 D C -0.083 176.138 176.300 -0.132 0.000 1.073 187 D CA 0.710 54.603 54.000 -0.179 0.000 0.892 187 D CB 1.295 41.934 40.800 -0.268 0.000 1.202 187 D HN 0.684 nan 8.370 nan 0.000 0.496 188 E N 0.442 120.570 120.200 -0.119 0.000 2.352 188 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 188 E C -1.033 175.646 176.600 0.130 0.000 0.930 188 E CA -0.491 55.934 56.400 0.042 0.000 0.765 188 E CB 2.043 31.826 29.700 0.138 0.000 1.219 188 E HN -0.179 nan 8.360 nan 0.000 0.434 192 N N 1.543 120.255 118.700 0.019 0.000 2.918 192 N HA 0.129 4.868 4.740 -0.000 0.000 0.247 192 N C -0.165 175.350 175.510 0.009 0.000 1.117 192 N CA -0.344 52.715 53.050 0.014 0.000 1.005 192 N CB -0.109 38.387 38.487 0.015 0.000 1.297 192 N HN 0.509 nan 8.380 nan 0.000 0.513 193 N N 0.615 119.318 118.700 0.005 0.000 2.575 193 N HA -0.015 4.725 4.740 -0.000 0.000 0.192 193 N C 0.489 175.999 175.510 0.001 0.000 1.200 193 N CA 0.236 53.288 53.050 0.002 0.000 0.897 193 N CB 0.364 38.849 38.487 -0.003 0.000 0.990 193 N HN 0.365 nan 8.380 nan 0.000 0.449 194 S N 0.024 115.725 115.700 0.002 0.000 2.458 194 S HA 0.175 4.645 4.470 -0.000 0.000 0.223 194 S C 1.139 175.740 174.600 0.002 0.000 1.019 194 S CA 0.040 58.240 58.200 0.001 0.000 0.937 194 S CB 0.616 63.817 63.200 0.001 0.000 0.788 194 S HN 0.217 nan 8.310 nan 0.000 0.511 195 L N 0.000 121.225 121.223 0.004 0.000 2.949 195 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 195 L CA 0.000 54.842 54.840 0.004 0.000 0.813 195 L CB 0.000 42.062 42.059 0.006 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502