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 2pdr_1_C DATA FIRST_RESID 38 DATA SEQUENCE TLYAPGGYDI MGYLIQIMNR PNPQVELGPV DTSCALILCD LKQKDTPIVY DATA SEQUENCE ASEAFLYMTG YSNAEVLGRN CRFLQSPDGM VKPKSTRKYV DSNTINTMRK DATA SEQUENCE AIDRNAEVQV EVVNFKKNGQ RFVNFLTMIP VRDETGEYRY SMGFQCE 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.450 174.700 -0.417 0.000 1.109 38 T CA 0.000 61.957 62.100 -0.238 0.000 1.349 38 T CB 0.000 68.703 68.868 -0.276 0.000 0.612 39 L N 2.582 123.563 121.223 -0.404 0.000 2.325 39 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 39 L C -1.083 175.528 176.870 -0.431 0.000 1.023 39 L CA -0.516 54.129 54.840 -0.326 0.000 0.811 39 L CB 0.759 42.755 42.059 -0.104 0.000 1.249 39 L HN 0.636 nan 8.230 nan 0.000 0.431 40 Y N 1.123 121.503 120.300 0.133 0.000 2.377 40 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 40 Y C 0.497 176.442 175.900 0.075 0.000 1.011 40 Y CA -1.338 56.879 58.100 0.194 0.000 1.093 40 Y CB 1.405 39.980 38.460 0.190 0.000 1.201 40 Y HN 0.657 nan 8.280 nan 0.000 0.455 41 A N 5.661 128.537 122.820 0.093 0.000 2.545 41 A HA 0.226 4.546 4.320 -0.000 0.000 0.253 41 A C -2.245 175.267 177.584 -0.121 0.000 1.074 41 A CA -1.108 50.844 52.037 -0.141 0.000 0.760 41 A CB -0.757 17.944 19.000 -0.498 0.000 1.005 41 A HN 0.470 nan 8.150 nan 0.000 0.506 42 P HA 0.312 nan 4.420 nan 0.000 0.271 42 P C 0.792 178.050 177.300 -0.070 0.000 1.220 42 P CA 1.075 64.158 63.100 -0.027 0.000 0.768 42 P CB 1.121 32.820 31.700 -0.003 0.000 0.848 43 G N 1.625 110.386 108.800 -0.066 0.000 2.218 43 G HA2 0.096 4.056 3.960 -0.000 0.000 0.216 43 G HA3 0.096 4.056 3.960 -0.000 0.000 0.216 43 G C 0.447 175.279 174.900 -0.113 0.000 0.994 43 G CA 0.187 45.241 45.100 -0.076 0.000 0.637 43 G HN 1.043 nan 8.290 nan 0.000 0.505 44 G N -1.386 107.311 108.800 -0.172 0.000 2.728 44 G HA2 0.197 4.157 3.960 -0.000 0.000 0.294 44 G HA3 0.197 4.157 3.960 -0.000 0.000 0.294 44 G C -0.452 174.201 174.900 -0.412 0.000 1.342 44 G CA -0.082 44.898 45.100 -0.200 0.000 0.866 44 G HN 1.292 nan 8.290 nan 0.000 0.534 45 Y N -0.286 119.946 120.300 -0.115 0.000 2.420 45 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 45 Y C 0.672 176.352 175.900 -0.366 0.000 1.094 45 Y CA -0.257 57.713 58.100 -0.217 0.000 1.126 45 Y CB 1.848 40.164 38.460 -0.241 0.000 1.217 45 Y HN 0.534 nan 8.280 nan 0.000 0.462 46 D N 2.716 122.862 120.400 -0.423 0.000 2.801 46 D HA 0.070 4.710 4.640 -0.000 0.000 0.232 46 D C 1.029 176.887 176.300 -0.738 0.000 1.128 46 D CA 0.281 53.915 54.000 -0.610 0.000 1.003 46 D CB -0.153 40.213 40.800 -0.723 0.000 1.110 46 D HN 0.400 nan 8.370 nan 0.000 0.477 47 I N 0.988 121.296 120.570 -0.437 0.000 2.151 47 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 47 I C 2.248 178.269 176.117 -0.160 0.000 1.080 47 I CA 1.147 62.266 61.300 -0.303 0.000 1.339 47 I CB -0.727 37.003 38.000 -0.449 0.000 1.039 47 I HN 0.436 nan 8.210 nan 0.000 0.409 48 M N 0.180 119.687 119.600 -0.155 0.000 2.117 48 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 48 M C 2.345 178.611 176.300 -0.058 0.000 1.065 48 M CA 2.001 57.259 55.300 -0.070 0.000 1.114 48 M CB -0.925 31.637 32.600 -0.062 0.000 1.361 48 M HN 0.341 nan 8.290 nan 0.000 0.408 49 G N -0.684 108.027 108.800 -0.148 0.000 2.422 49 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.218 49 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.218 49 G C 1.085 176.015 174.900 0.051 0.000 1.146 49 G CA 0.640 45.681 45.100 -0.098 0.000 0.769 49 G HN 0.326 nan 8.290 nan 0.000 0.547 50 Y N 0.521 120.828 120.300 0.011 0.000 2.293 50 Y HA 0.133 4.683 4.550 0.000 0.000 0.291 50 Y C 2.726 178.666 175.900 0.067 0.000 1.137 50 Y CA -0.134 57.987 58.100 0.036 0.000 1.202 50 Y CB -0.751 37.708 38.460 -0.001 0.000 0.990 50 Y HN 0.088 nan 8.280 nan 0.000 0.537 51 L N -0.782 120.566 121.223 0.208 0.000 2.046 51 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 51 L C 2.233 179.182 176.870 0.133 0.000 1.077 51 L CA 1.291 56.243 54.840 0.186 0.000 0.747 51 L CB -0.549 41.597 42.059 0.144 0.000 0.896 51 L HN 0.167 nan 8.230 nan 0.000 0.432 52 I N -0.668 119.962 120.570 0.101 0.000 2.252 52 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 52 I C 2.714 178.884 176.117 0.089 0.000 1.102 52 I CA 1.182 62.527 61.300 0.074 0.000 1.385 52 I CB -0.270 37.760 38.000 0.050 0.000 1.064 52 I HN 0.386 nan 8.210 nan 0.000 0.414 53 Q N 1.464 121.341 119.800 0.128 0.000 2.061 53 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 53 Q C 2.356 178.427 176.000 0.118 0.000 0.984 53 Q CA 1.947 57.830 55.803 0.132 0.000 0.846 53 Q CB -0.088 28.764 28.738 0.190 0.000 0.902 53 Q HN 0.508 nan 8.270 nan 0.000 0.421 54 I N 0.303 120.956 120.570 0.138 0.000 2.142 54 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 54 I C 2.513 178.673 176.117 0.070 0.000 1.078 54 I CA 1.337 62.709 61.300 0.120 0.000 1.343 54 I CB -0.229 37.874 38.000 0.171 0.000 1.046 54 I HN 0.357 nan 8.210 nan 0.000 0.405 55 M N -0.149 119.484 119.600 0.055 0.000 2.358 55 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 55 M C 1.443 177.760 176.300 0.028 0.000 1.064 55 M CA 1.316 56.630 55.300 0.023 0.000 1.093 55 M CB -0.408 32.201 32.600 0.016 0.000 1.401 55 M HN 0.269 nan 8.290 nan 0.000 0.440 56 N N 1.040 119.766 118.700 0.043 0.000 2.336 56 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 56 N C -0.060 175.475 175.510 0.041 0.000 1.113 56 N CA 0.012 53.085 53.050 0.038 0.000 0.858 56 N CB 0.183 38.695 38.487 0.042 0.000 0.970 56 N HN 0.470 nan 8.380 nan 0.000 0.471 57 R N 2.222 122.752 120.500 0.050 0.000 2.502 57 R HA 0.072 4.412 4.340 -0.000 0.000 0.292 57 R C -1.558 174.766 176.300 0.040 0.000 0.998 57 R CA -0.684 55.449 56.100 0.055 0.000 1.056 57 R CB 0.089 30.431 30.300 0.070 0.000 0.939 57 R HN -0.031 nan 8.270 nan 0.000 0.411 58 P HA -0.145 nan 4.420 nan 0.000 0.217 58 P C -0.465 176.852 177.300 0.028 0.000 1.150 58 P CA 1.117 64.234 63.100 0.029 0.000 0.832 58 P CB 0.157 31.873 31.700 0.027 0.000 0.787 59 N N 0.780 119.501 118.700 0.035 0.000 2.818 59 N HA 0.221 4.961 4.740 -0.000 0.000 0.301 59 N C -2.560 172.968 175.510 0.029 0.000 1.821 59 N CA -1.406 51.662 53.050 0.030 0.000 0.930 59 N CB 0.625 39.132 38.487 0.033 0.000 1.263 59 N HN 0.315 nan 8.380 nan 0.000 0.487 60 P HA 0.059 nan 4.420 nan 0.000 0.267 60 P C 0.280 177.587 177.300 0.011 0.000 1.205 60 P CA 0.124 63.234 63.100 0.016 0.000 0.765 60 P CB 1.458 33.163 31.700 0.009 0.000 0.828 61 Q N 1.430 121.234 119.800 0.008 0.000 2.392 61 Q HA 0.125 4.465 4.340 -0.000 0.000 0.219 61 Q C 0.828 176.830 176.000 0.004 0.000 0.895 61 Q CA 0.714 56.521 55.803 0.006 0.000 0.929 61 Q CB 0.240 28.979 28.738 0.002 0.000 1.077 61 Q HN 0.510 nan 8.270 nan 0.000 0.532 62 V N -1.047 118.866 119.914 -0.002 0.000 2.914 62 V HA 0.538 4.658 4.120 -0.000 0.000 0.314 62 V C -0.496 175.593 176.094 -0.009 0.000 1.084 62 V CA -1.318 60.980 62.300 -0.002 0.000 0.963 62 V CB 2.282 34.097 31.823 -0.012 0.000 1.025 62 V HN -0.092 nan 8.190 nan 0.000 0.432 63 E N 2.903 123.105 120.200 0.004 0.000 1.944 63 E HA 0.337 4.687 4.350 -0.000 0.000 0.272 63 E C -0.760 175.824 176.600 -0.027 0.000 1.195 63 E CA -0.039 56.361 56.400 -0.000 0.000 0.926 63 E CB 0.538 30.254 29.700 0.026 0.000 1.051 63 E HN 0.817 nan 8.360 nan 0.000 0.404 64 L N 5.228 126.407 121.223 -0.073 0.000 2.360 64 L HA 0.565 4.905 4.340 -0.000 0.000 0.265 64 L C 0.489 177.274 176.870 -0.141 0.000 1.066 64 L CA -0.326 54.421 54.840 -0.155 0.000 0.929 64 L CB 0.594 42.517 42.059 -0.227 0.000 1.306 64 L HN 0.535 nan 8.230 nan 0.000 0.434 65 G N 4.181 112.927 108.800 -0.089 0.000 2.794 65 G HA2 0.126 4.086 3.960 -0.000 0.000 0.249 65 G HA3 0.126 4.086 3.960 -0.000 0.000 0.249 65 G C -2.445 172.392 174.900 -0.104 0.000 1.236 65 G CA -0.755 44.306 45.100 -0.065 0.000 0.880 65 G HN 0.560 nan 8.290 nan 0.000 0.586 66 P HA 0.111 nan 4.420 nan 0.000 0.266 66 P C -0.114 177.134 177.300 -0.086 0.000 1.186 66 P CA 0.347 63.407 63.100 -0.065 0.000 0.767 66 P CB 0.733 32.417 31.700 -0.027 0.000 0.820 67 V N -0.984 118.879 119.914 -0.086 0.000 3.188 67 V HA 0.782 4.902 4.120 -0.000 0.000 0.305 67 V C -0.813 175.305 176.094 0.042 0.000 1.232 67 V CA -0.969 61.297 62.300 -0.057 0.000 1.043 67 V CB 2.228 33.911 31.823 -0.233 0.000 1.068 67 V HN 0.692 nan 8.190 nan 0.000 0.439 68 D N -0.867 119.595 120.400 0.103 0.000 2.921 68 D HA 0.371 5.011 4.640 -0.000 0.000 0.329 68 D C 0.761 177.150 176.300 0.149 0.000 1.293 68 D CA 0.314 54.382 54.000 0.113 0.000 0.964 68 D CB 0.778 41.621 40.800 0.072 0.000 1.435 68 D HN 0.774 nan 8.370 nan 0.000 0.548 69 T N -2.828 111.797 114.554 0.120 0.000 3.163 69 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 69 T C 1.426 176.206 174.700 0.133 0.000 1.156 69 T CA 1.039 63.221 62.100 0.136 0.000 1.072 69 T CB -0.685 68.247 68.868 0.107 0.000 0.937 69 T HN 0.438 nan 8.240 nan 0.000 0.528 70 S N 0.514 116.282 115.700 0.114 0.000 2.496 70 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 70 S C 1.328 176.002 174.600 0.123 0.000 0.996 70 S CA -0.125 58.135 58.200 0.100 0.000 0.927 70 S CB -1.277 61.968 63.200 0.075 0.000 0.774 70 S HN 0.860 nan 8.310 nan 0.000 0.524 71 C N 1.140 120.533 119.300 0.155 0.000 2.345 71 C HA 0.903 5.363 4.460 -0.000 0.000 0.369 71 C C 0.732 175.846 174.990 0.207 0.000 1.273 71 C CA -0.890 58.236 59.018 0.180 0.000 2.310 71 C CB 0.086 27.953 27.740 0.212 0.000 2.219 71 C HN 0.539 nan 8.230 nan 0.000 0.587 72 A N 1.796 124.749 122.820 0.222 0.000 2.350 72 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 72 A C -0.361 177.376 177.584 0.255 0.000 1.231 72 A CA -0.218 51.980 52.037 0.269 0.000 0.883 72 A CB -0.675 18.481 19.000 0.260 0.000 1.133 72 A HN 1.553 nan 8.150 nan 0.000 0.533 73 L N 1.450 122.775 121.223 0.169 0.000 2.469 73 L HA 0.966 5.306 4.340 -0.000 0.000 0.256 73 L C -0.681 176.084 176.870 -0.176 0.000 1.006 73 L CA -0.869 53.944 54.840 -0.045 0.000 0.832 73 L CB 1.556 43.567 42.059 -0.081 0.000 1.421 73 L HN 0.739 nan 8.230 nan 0.000 0.410 74 I N -0.780 119.601 120.570 -0.314 0.000 3.006 74 I HA 0.808 4.978 4.170 -0.000 0.000 0.306 74 I C -1.921 174.064 176.117 -0.220 0.000 1.250 74 I CA -1.116 59.986 61.300 -0.331 0.000 0.996 74 I CB 2.428 40.050 38.000 -0.630 0.000 1.261 74 I HN 0.718 nan 8.210 nan 0.000 0.442 75 L N 3.866 125.008 121.223 -0.135 0.000 2.356 75 L HA 0.712 5.052 4.340 -0.000 0.000 0.277 75 L C -1.150 175.622 176.870 -0.162 0.000 0.996 75 L CA 0.100 54.835 54.840 -0.176 0.000 0.822 75 L CB 1.526 43.428 42.059 -0.262 0.000 1.256 75 L HN 0.879 nan 8.230 nan 0.000 0.413 76 C N 2.428 121.673 119.300 -0.092 0.000 2.493 76 C HA 0.483 4.943 4.460 -0.000 0.000 0.326 76 C C -0.425 174.615 174.990 0.084 0.000 1.200 76 C CA -0.840 58.161 59.018 -0.028 0.000 1.739 76 C CB 1.500 29.215 27.740 -0.043 0.000 2.300 76 C HN 0.709 nan 8.230 nan 0.000 0.500 77 D N 1.799 122.259 120.400 0.100 0.000 2.347 77 D HA 0.232 4.872 4.640 -0.000 0.000 0.235 77 D C 0.796 177.091 176.300 -0.008 0.000 1.149 77 D CA -0.048 54.023 54.000 0.117 0.000 0.850 77 D CB 0.784 41.660 40.800 0.126 0.000 1.061 77 D HN 0.503 nan 8.370 nan 0.000 0.487 78 L N 2.896 124.080 121.223 -0.064 0.000 2.376 78 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 78 L C 1.553 178.381 176.870 -0.071 0.000 1.133 78 L CA 0.747 55.546 54.840 -0.068 0.000 0.816 78 L CB -0.023 41.988 42.059 -0.079 0.000 0.933 78 L HN 0.077 nan 8.230 nan 0.000 0.449 79 K N -0.086 120.257 120.400 -0.095 0.000 2.446 79 K HA 0.196 4.516 4.320 -0.000 0.000 0.203 79 K C -0.090 176.480 176.600 -0.050 0.000 1.027 79 K CA 0.183 56.424 56.287 -0.076 0.000 1.166 79 K CB 0.229 32.669 32.500 -0.100 0.000 0.869 79 K HN 0.257 nan 8.250 nan 0.000 0.504 80 Q N 0.031 119.807 119.800 -0.040 0.000 2.399 80 Q HA 0.256 4.596 4.340 -0.000 0.000 0.276 80 Q C -0.793 175.191 176.000 -0.027 0.000 1.098 80 Q CA -0.990 54.794 55.803 -0.032 0.000 0.827 80 Q CB 2.197 30.915 28.738 -0.034 0.000 1.386 80 Q HN -0.059 nan 8.270 nan 0.000 0.443 81 K N 1.488 121.874 120.400 -0.024 0.000 2.453 81 K HA -0.140 4.180 4.320 -0.000 0.000 0.280 81 K C -0.469 176.124 176.600 -0.012 0.000 1.045 81 K CA 0.689 56.966 56.287 -0.017 0.000 1.059 81 K CB 0.096 32.587 32.500 -0.015 0.000 0.901 81 K HN 0.611 nan 8.250 nan 0.000 0.475 82 D N 2.732 123.126 120.400 -0.009 0.000 2.907 82 D HA -0.179 4.461 4.640 -0.000 0.000 0.226 82 D C -0.652 175.647 176.300 -0.001 0.000 1.141 82 D CA 1.726 55.725 54.000 -0.002 0.000 0.779 82 D CB -1.572 39.231 40.800 0.006 0.000 1.095 82 D HN 0.977 nan 8.370 nan 0.000 0.430 83 T N -3.135 111.413 114.554 -0.010 0.000 3.361 83 T HA -0.214 4.136 4.350 -0.000 0.000 0.417 83 T C -1.988 172.712 174.700 0.001 0.000 0.769 83 T CA 0.434 62.528 62.100 -0.010 0.000 2.085 83 T CB -1.159 67.697 68.868 -0.019 0.000 1.689 83 T HN 0.423 nan 8.240 nan 0.000 0.639 84 P HA 0.414 nan 4.420 nan 0.000 0.272 84 P C 0.696 178.014 177.300 0.030 0.000 1.223 84 P CA -0.720 62.395 63.100 0.025 0.000 0.784 84 P CB 0.740 32.448 31.700 0.013 0.000 0.923 85 I N 2.271 122.867 120.570 0.044 0.000 2.533 85 I HA -0.029 4.140 4.170 -0.000 0.000 0.284 85 I C 1.633 177.809 176.117 0.098 0.000 1.109 85 I CA 0.042 61.348 61.300 0.010 0.000 1.412 85 I CB 0.838 38.828 38.000 -0.017 0.000 1.396 85 I HN 0.202 nan 8.210 nan 0.000 0.543 86 V N 3.887 123.823 119.914 0.038 0.000 3.477 86 V HA 0.286 4.405 4.120 -0.000 0.000 0.297 86 V C -0.295 175.841 176.094 0.070 0.000 1.433 86 V CA -0.210 62.201 62.300 0.185 0.000 1.052 86 V CB -0.560 31.280 31.823 0.028 0.000 0.895 86 V HN 0.701 nan 8.190 nan 0.000 0.438 87 Y N 0.235 120.420 120.300 -0.191 0.000 2.436 87 Y HA 0.752 5.302 4.550 -0.000 0.000 0.327 87 Y C -1.047 174.746 175.900 -0.177 0.000 1.138 87 Y CA -0.416 57.589 58.100 -0.159 0.000 1.042 87 Y CB 1.396 39.729 38.460 -0.210 0.000 1.302 87 Y HN 0.216 nan 8.280 nan 0.000 0.439 88 A N 3.983 126.163 122.820 -1.065 0.000 2.398 88 A HA 0.666 4.986 4.320 -0.000 0.000 0.301 88 A C -0.671 176.413 177.584 -0.834 0.000 1.041 88 A CA -0.233 51.340 52.037 -0.772 0.000 0.711 88 A CB 0.947 19.743 19.000 -0.341 0.000 1.240 88 A HN 1.146 nan 8.150 nan 0.000 0.420 89 S N 1.646 117.098 115.700 -0.413 0.000 2.600 89 S HA 0.246 4.716 4.470 -0.000 0.000 0.265 89 S C 0.632 175.255 174.600 0.038 0.000 1.325 89 S CA 0.373 58.520 58.200 -0.088 0.000 1.002 89 S CB 0.539 63.834 63.200 0.158 0.000 0.921 89 S HN 0.644 nan 8.310 nan 0.000 0.554 90 E N 1.375 121.618 120.200 0.072 0.000 2.110 90 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 90 E C 2.260 178.951 176.600 0.151 0.000 0.988 90 E CA 1.491 57.945 56.400 0.090 0.000 0.804 90 E CB -0.716 29.021 29.700 0.061 0.000 0.745 90 E HN 0.775 nan 8.360 nan 0.000 0.458 91 A N 0.456 123.374 122.820 0.164 0.000 1.933 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 91 A C 2.060 179.760 177.584 0.195 0.000 1.175 91 A CA 1.261 53.415 52.037 0.195 0.000 0.628 91 A CB -0.754 18.351 19.000 0.174 0.000 0.814 91 A HN 0.353 nan 8.150 nan 0.000 0.444 92 F N 0.607 120.598 119.950 0.068 0.000 2.113 92 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 92 F C 1.912 177.756 175.800 0.074 0.000 1.103 92 F CA 1.699 59.730 58.000 0.053 0.000 1.248 92 F CB -0.250 38.760 39.000 0.018 0.000 0.999 92 F HN 0.141 nan 8.300 nan 0.000 0.475 93 L N -0.841 120.519 121.223 0.227 0.000 2.012 93 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 93 L C 2.436 179.340 176.870 0.056 0.000 1.073 93 L CA 1.854 56.785 54.840 0.153 0.000 0.748 93 L CB -1.227 40.939 42.059 0.178 0.000 0.891 93 L HN 0.267 nan 8.230 nan 0.000 0.431 94 Y N 0.428 120.708 120.300 -0.033 0.000 2.181 94 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 94 Y C 2.662 178.487 175.900 -0.124 0.000 1.146 94 Y CA 1.716 59.779 58.100 -0.062 0.000 1.164 94 Y CB -0.244 38.193 38.460 -0.038 0.000 0.982 94 Y HN 0.070 nan 8.280 nan 0.000 0.515 95 M N -0.364 119.036 119.600 -0.334 0.000 2.086 95 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 95 M C 2.004 177.987 176.300 -0.529 0.000 1.067 95 M CA 2.687 57.691 55.300 -0.494 0.000 1.116 95 M CB -0.423 31.973 32.600 -0.339 0.000 1.348 95 M HN 0.467 nan 8.290 nan 0.000 0.407 96 T N -3.358 110.933 114.554 -0.439 0.000 3.067 96 T HA 0.263 4.613 4.350 -0.000 0.000 0.261 96 T C 1.501 176.102 174.700 -0.166 0.000 1.110 96 T CA 0.904 62.854 62.100 -0.250 0.000 1.113 96 T CB -0.112 68.650 68.868 -0.176 0.000 0.917 96 T HN 0.725 nan 8.240 nan 0.000 0.499 97 G N 0.219 108.890 108.800 -0.216 0.000 2.176 97 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 97 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 97 G C -0.099 174.664 174.900 -0.228 0.000 0.979 97 G CA 0.135 45.088 45.100 -0.244 0.000 0.641 97 G HN 0.641 nan 8.290 nan 0.000 0.530 98 Y N 1.749 122.050 120.300 0.000 0.000 2.335 98 Y HA 0.568 5.118 4.550 -0.000 0.000 0.323 98 Y C 1.189 177.118 175.900 0.048 0.000 1.224 98 Y CA -0.021 58.106 58.100 0.045 0.000 1.241 98 Y CB 1.449 39.977 38.460 0.114 0.000 1.235 98 Y HN 0.352 nan 8.280 nan 0.000 0.492 99 S N 0.602 116.420 115.700 0.196 0.000 2.693 99 S HA 0.197 4.667 4.470 -0.000 0.000 0.276 99 S C 0.828 175.493 174.600 0.109 0.000 1.192 99 S CA -0.789 57.481 58.200 0.117 0.000 0.994 99 S CB 0.978 64.218 63.200 0.067 0.000 1.012 99 S HN 0.758 nan 8.310 nan 0.000 0.550 100 N N 1.140 119.875 118.700 0.058 0.000 2.069 100 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 100 N C 1.868 177.376 175.510 -0.005 0.000 1.031 100 N CA 1.692 54.752 53.050 0.015 0.000 0.852 100 N CB -0.966 37.504 38.487 -0.030 0.000 1.018 100 N HN 0.854 nan 8.380 nan 0.000 0.423 101 A N 0.721 123.540 122.820 -0.002 0.000 2.178 101 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 101 A C 1.630 179.207 177.584 -0.011 0.000 1.157 101 A CA 1.133 53.164 52.037 -0.009 0.000 0.689 101 A CB -0.180 18.820 19.000 -0.001 0.000 0.787 101 A HN 0.406 nan 8.150 nan 0.000 0.465 102 E N -0.952 119.248 120.200 0.000 0.000 2.489 102 E HA 0.080 4.430 4.350 -0.000 0.000 0.204 102 E C 1.467 177.944 176.600 -0.205 0.000 1.006 102 E CA 0.667 57.034 56.400 -0.055 0.000 0.936 102 E CB 0.488 30.232 29.700 0.073 0.000 1.002 102 E HN 0.586 nan 8.360 nan 0.000 0.488 103 V N -2.133 117.732 119.914 -0.082 0.000 3.013 103 V HA 0.208 4.328 4.120 -0.000 0.000 0.238 103 V C 0.864 176.960 176.094 0.003 0.000 1.161 103 V CA -0.229 62.042 62.300 -0.048 0.000 1.170 103 V CB -0.200 31.743 31.823 0.200 0.000 0.917 103 V HN -0.004 nan 8.190 nan 0.000 0.478 104 L N 2.771 124.000 121.223 0.010 0.000 2.540 104 L HA 0.462 4.802 4.340 -0.000 0.000 0.276 104 L C 1.577 178.547 176.870 0.168 0.000 1.212 104 L CA 1.394 56.277 54.840 0.072 0.000 0.893 104 L CB 0.137 42.161 42.059 -0.058 0.000 1.138 104 L HN 0.690 nan 8.230 nan 0.000 0.491 105 G N 2.319 111.269 108.800 0.251 0.000 2.176 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 105 G C 0.179 175.124 174.900 0.076 0.000 0.979 105 G CA -0.104 45.100 45.100 0.175 0.000 0.641 105 G HN 0.544 nan 8.290 nan 0.000 0.530 106 R N 0.198 120.737 120.500 0.065 0.000 2.787 106 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 106 R C 0.101 176.478 176.300 0.128 0.000 0.993 106 R CA -0.874 55.262 56.100 0.060 0.000 0.993 106 R CB 0.562 30.842 30.300 -0.033 0.000 1.155 106 R HN 0.190 nan 8.270 nan 0.000 0.486 107 N N 0.631 119.413 118.700 0.137 0.000 2.530 107 N HA -0.036 4.703 4.740 -0.000 0.000 0.273 107 N C 0.325 175.959 175.510 0.207 0.000 1.173 107 N CA -0.015 53.106 53.050 0.120 0.000 0.967 107 N CB 1.135 39.667 38.487 0.075 0.000 1.109 107 N HN 0.579 nan 8.380 nan 0.000 0.453 108 C N 3.746 123.094 119.300 0.080 0.000 2.443 108 C HA -0.026 4.434 4.460 -0.000 0.000 0.290 108 C C 2.408 177.253 174.990 -0.243 0.000 1.476 108 C CA 0.213 59.183 59.018 -0.079 0.000 1.772 108 C CB -1.496 26.182 27.740 -0.105 0.000 1.714 108 C HN 0.817 nan 8.230 nan 0.000 0.562 109 R N 0.729 121.192 120.500 -0.062 0.000 2.249 109 R HA -0.159 4.181 4.340 -0.000 0.000 0.230 109 R C 1.804 178.076 176.300 -0.047 0.000 1.121 109 R CA 2.039 58.106 56.100 -0.054 0.000 0.997 109 R CB -1.115 29.192 30.300 0.013 0.000 0.867 109 R HN 0.617 nan 8.270 nan 0.000 0.465 110 F N 0.486 120.444 119.950 0.013 0.000 2.333 110 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 110 F C 1.431 177.261 175.800 0.049 0.000 1.083 110 F CA 0.552 58.554 58.000 0.005 0.000 1.395 110 F CB -0.369 38.590 39.000 -0.067 0.000 1.056 110 F HN -0.088 nan 8.300 nan 0.000 0.529 111 L N 0.229 121.087 121.223 -0.607 0.000 2.551 111 L HA -0.071 4.269 4.340 -0.000 0.000 0.228 111 L C 1.970 178.870 176.870 0.051 0.000 1.153 111 L CA 0.715 55.395 54.840 -0.268 0.000 0.851 111 L CB -0.738 41.095 42.059 -0.377 0.000 0.959 111 L HN 0.291 nan 8.230 nan 0.000 0.451 112 Q N -1.145 118.695 119.800 0.066 0.000 2.444 112 Q HA 0.037 4.377 4.340 -0.000 0.000 0.206 112 Q C 0.520 176.750 176.000 0.383 0.000 0.948 112 Q CA 0.099 56.013 55.803 0.186 0.000 0.946 112 Q CB 0.430 29.220 28.738 0.087 0.000 1.027 112 Q HN 0.186 nan 8.270 nan 0.000 0.513 113 S N -0.118 115.774 115.700 0.320 0.000 2.538 113 S HA 0.299 4.769 4.470 -0.000 0.000 0.288 113 S C -2.210 172.363 174.600 -0.045 0.000 1.108 113 S CA -1.911 56.356 58.200 0.111 0.000 0.971 113 S CB 1.264 64.522 63.200 0.096 0.000 1.041 113 S HN -0.113 nan 8.310 nan 0.000 0.483 114 P HA -0.051 nan 4.420 nan 0.000 0.229 114 P C 0.114 177.388 177.300 -0.043 0.000 1.150 114 P CA 1.024 63.877 63.100 -0.411 0.000 0.765 114 P CB -0.155 31.100 31.700 -0.741 0.000 0.783 115 D N -2.369 118.037 120.400 0.010 0.000 2.431 115 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 115 D C 1.275 177.671 176.300 0.161 0.000 1.130 115 D CA -0.155 53.892 54.000 0.078 0.000 0.834 115 D CB -0.980 39.843 40.800 0.038 0.000 0.985 115 D HN 0.092 nan 8.370 nan 0.000 0.504 116 G N 1.134 110.082 108.800 0.247 0.000 2.283 116 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 116 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 116 G C -0.088 174.929 174.900 0.194 0.000 1.029 116 G CA 0.487 45.778 45.100 0.318 0.000 0.840 116 G HN 0.289 nan 8.290 nan 0.000 0.505 117 M N 0.108 119.796 119.600 0.146 0.000 1.999 117 M HA 0.458 4.938 4.480 -0.000 0.000 0.299 117 M C -0.522 175.830 176.300 0.087 0.000 0.900 117 M CA -0.633 54.724 55.300 0.095 0.000 0.904 117 M CB 1.554 34.191 32.600 0.061 0.000 1.477 117 M HN -0.033 nan 8.290 nan 0.000 0.403 118 V N 4.690 124.662 119.914 0.097 0.000 2.482 118 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 118 V C 0.040 176.167 176.094 0.056 0.000 1.026 118 V CA -1.063 61.281 62.300 0.073 0.000 0.856 118 V CB 2.162 34.037 31.823 0.087 0.000 1.001 118 V HN 0.698 nan 8.190 nan 0.000 0.424 119 K N 4.073 124.494 120.400 0.034 0.000 2.174 119 K HA 0.562 4.882 4.320 -0.000 0.000 0.275 119 K C -2.912 173.700 176.600 0.020 0.000 1.015 119 K CA -1.766 54.536 56.287 0.025 0.000 0.933 119 K CB 1.223 33.731 32.500 0.014 0.000 1.025 119 K HN 0.248 nan 8.250 nan 0.000 0.463 120 P HA -0.086 nan 4.420 nan 0.000 0.267 120 P C -0.465 176.839 177.300 0.006 0.000 1.200 120 P CA 0.194 63.302 63.100 0.013 0.000 0.772 120 P CB 0.325 32.032 31.700 0.011 0.000 0.855 121 K N -1.500 118.901 120.400 0.002 0.000 3.529 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.313 121 K C 0.294 176.891 176.600 -0.004 0.000 1.316 121 K CA 1.151 57.437 56.287 -0.002 0.000 0.988 121 K CB -2.739 29.760 32.500 -0.002 0.000 1.252 121 K HN 0.700 nan 8.250 nan 0.000 0.438 122 S N 0.655 116.353 115.700 -0.003 0.000 2.592 122 S HA 0.327 4.797 4.470 -0.000 0.000 0.271 122 S C 0.276 174.868 174.600 -0.014 0.000 1.326 122 S CA -0.322 57.873 58.200 -0.009 0.000 1.024 122 S CB 1.386 64.582 63.200 -0.007 0.000 0.921 122 S HN 0.143 nan 8.310 nan 0.000 0.527 123 T N 3.509 118.049 114.554 -0.023 0.000 2.782 123 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 123 T C 0.164 174.836 174.700 -0.047 0.000 0.944 123 T CA -0.387 61.695 62.100 -0.030 0.000 1.001 123 T CB -0.212 68.637 68.868 -0.032 0.000 0.932 123 T HN 0.489 nan 8.240 nan 0.000 0.524 124 R N 3.122 123.599 120.500 -0.038 0.000 2.640 124 R HA 0.075 4.415 4.340 -0.000 0.000 0.270 124 R C 1.856 178.089 176.300 -0.112 0.000 1.024 124 R CA -0.144 55.924 56.100 -0.053 0.000 1.085 124 R CB 0.474 30.774 30.300 -0.001 0.000 0.963 124 R HN 0.478 nan 8.270 nan 0.000 0.426 125 K N 2.099 122.349 120.400 -0.251 0.000 2.323 125 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 125 K C 0.233 176.584 176.600 -0.415 0.000 1.043 125 K CA 1.411 57.448 56.287 -0.417 0.000 0.997 125 K CB 0.357 32.448 32.500 -0.682 0.000 0.807 125 K HN 0.580 nan 8.250 nan 0.000 0.497 126 Y N 0.640 120.985 120.300 0.076 0.000 2.500 126 Y HA 0.317 4.867 4.550 -0.000 0.000 0.246 126 Y C 0.409 176.367 175.900 0.096 0.000 1.146 126 Y CA -0.891 57.284 58.100 0.126 0.000 1.230 126 Y CB 0.964 39.593 38.460 0.281 0.000 1.214 126 Y HN -0.284 nan 8.280 nan 0.000 0.526 127 V N 1.001 121.012 119.914 0.163 0.000 2.555 127 V HA 0.145 4.265 4.120 -0.000 0.000 0.302 127 V C -0.214 175.903 176.094 0.039 0.000 1.038 127 V CA -1.531 60.822 62.300 0.088 0.000 0.887 127 V CB 1.981 33.848 31.823 0.073 0.000 0.991 127 V HN 0.076 nan 8.190 nan 0.000 0.434 128 D N 2.808 123.223 120.400 0.024 0.000 2.451 128 D HA -0.017 4.623 4.640 -0.000 0.000 0.254 128 D C 1.173 177.476 176.300 0.005 0.000 1.204 128 D CA 0.444 54.451 54.000 0.012 0.000 0.896 128 D CB 1.305 42.109 40.800 0.007 0.000 1.136 128 D HN 0.559 nan 8.370 nan 0.000 0.499 129 S N 3.598 119.299 115.700 0.002 0.000 2.399 129 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 129 S C 1.639 176.238 174.600 -0.003 0.000 1.022 129 S CA 1.020 59.219 58.200 -0.002 0.000 0.983 129 S CB -0.129 63.068 63.200 -0.006 0.000 0.803 129 S HN 0.630 nan 8.310 nan 0.000 0.480 130 N N 0.980 119.680 118.700 -0.001 0.000 2.120 130 N HA -0.087 4.652 4.740 -0.000 0.000 0.188 130 N C 1.599 177.108 175.510 -0.001 0.000 1.024 130 N CA 1.862 54.911 53.050 -0.001 0.000 0.852 130 N CB -0.366 38.121 38.487 0.001 0.000 1.003 130 N HN 0.251 nan 8.380 nan 0.000 0.424 131 T N 0.435 114.988 114.554 -0.000 0.000 2.777 131 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 131 T C 1.880 176.577 174.700 -0.005 0.000 1.040 131 T CA 1.009 63.109 62.100 -0.001 0.000 1.141 131 T CB -0.200 68.668 68.868 -0.001 0.000 0.868 131 T HN 0.222 nan 8.240 nan 0.000 0.444 132 I N 1.600 122.166 120.570 -0.006 0.000 2.226 132 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 132 I C 2.575 178.686 176.117 -0.010 0.000 1.100 132 I CA 1.063 62.358 61.300 -0.009 0.000 1.374 132 I CB -0.388 37.609 38.000 -0.006 0.000 1.057 132 I HN 0.206 nan 8.210 nan 0.000 0.413 133 N N 0.624 119.319 118.700 -0.008 0.000 2.188 133 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 133 N C 1.738 177.242 175.510 -0.010 0.000 1.018 133 N CA 1.810 54.855 53.050 -0.008 0.000 0.858 133 N CB -0.141 38.342 38.487 -0.007 0.000 0.989 133 N HN 0.156 nan 8.380 nan 0.000 0.426 134 T N 0.631 115.180 114.554 -0.008 0.000 2.684 134 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 134 T C 1.924 176.615 174.700 -0.014 0.000 1.036 134 T CA 1.411 63.507 62.100 -0.008 0.000 1.148 134 T CB -0.191 68.676 68.868 -0.003 0.000 0.863 134 T HN 0.270 nan 8.240 nan 0.000 0.436 135 M N 0.383 119.974 119.600 -0.015 0.000 2.086 135 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 135 M C 2.584 178.868 176.300 -0.026 0.000 1.067 135 M CA 1.528 56.815 55.300 -0.022 0.000 1.116 135 M CB -0.426 32.160 32.600 -0.023 0.000 1.348 135 M HN 0.118 nan 8.290 nan 0.000 0.407 136 R N 1.006 121.494 120.500 -0.021 0.000 2.083 136 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 136 R C 1.998 178.284 176.300 -0.024 0.000 1.137 136 R CA 1.744 57.831 56.100 -0.022 0.000 0.951 136 R CB -0.062 30.229 30.300 -0.016 0.000 0.851 136 R HN 0.323 nan 8.270 nan 0.000 0.434 137 K N -0.333 120.054 120.400 -0.021 0.000 2.148 137 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 137 K C 2.089 178.671 176.600 -0.029 0.000 1.050 137 K CA 1.082 57.356 56.287 -0.022 0.000 0.942 137 K CB -0.055 32.435 32.500 -0.016 0.000 0.724 137 K HN 0.231 nan 8.250 nan 0.000 0.446 138 A N 1.687 124.488 122.820 -0.032 0.000 1.877 138 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 138 A C 2.127 179.674 177.584 -0.061 0.000 1.186 138 A CA 1.249 53.260 52.037 -0.043 0.000 0.620 138 A CB -0.554 18.422 19.000 -0.040 0.000 0.822 138 A HN 0.148 nan 8.150 nan 0.000 0.443 139 I N -0.033 120.503 120.570 -0.057 0.000 2.179 139 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 139 I C 1.707 177.784 176.117 -0.066 0.000 1.088 139 I CA 1.508 62.766 61.300 -0.069 0.000 1.357 139 I CB -0.515 37.452 38.000 -0.055 0.000 1.051 139 I HN 0.218 nan 8.210 nan 0.000 0.409 140 D N 0.787 121.159 120.400 -0.048 0.000 2.221 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 140 D C 2.030 178.306 176.300 -0.040 0.000 0.982 140 D CA 1.136 55.112 54.000 -0.039 0.000 0.857 140 D CB -0.157 40.627 40.800 -0.027 0.000 0.934 140 D HN 0.348 nan 8.370 nan 0.000 0.475 141 R N -0.095 120.377 120.500 -0.048 0.000 2.362 141 R HA 0.129 4.469 4.340 -0.000 0.000 0.227 141 R C -0.003 176.252 176.300 -0.076 0.000 0.905 141 R CA -0.191 55.882 56.100 -0.045 0.000 1.067 141 R CB 0.298 30.577 30.300 -0.034 0.000 1.078 141 R HN -0.072 nan 8.270 nan 0.000 0.516 142 N N 0.349 118.974 118.700 -0.125 0.000 2.735 142 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 142 N C -1.049 174.313 175.510 -0.247 0.000 1.083 142 N CA 1.178 54.075 53.050 -0.255 0.000 0.703 142 N CB -0.982 37.319 38.487 -0.311 0.000 1.005 142 N HN 0.347 nan 8.380 nan 0.000 0.550 143 A N 0.064 122.797 122.820 -0.146 0.000 2.324 143 A HA 0.510 4.830 4.320 -0.000 0.000 0.330 143 A C 0.424 177.953 177.584 -0.093 0.000 1.165 143 A CA -0.600 51.377 52.037 -0.102 0.000 0.813 143 A CB 1.074 20.040 19.000 -0.057 0.000 1.197 143 A HN 0.227 nan 8.150 nan 0.000 0.484 144 E N 0.096 120.254 120.200 -0.071 0.000 2.398 144 E HA 0.354 4.704 4.350 -0.000 0.000 0.263 144 E C -0.696 175.884 176.600 -0.033 0.000 1.046 144 E CA 0.040 56.412 56.400 -0.047 0.000 0.908 144 E CB 1.291 30.976 29.700 -0.026 0.000 0.963 144 E HN 0.412 nan 8.360 nan 0.000 0.431 145 V N 1.770 121.668 119.914 -0.027 0.000 3.048 145 V HA 0.290 4.410 4.120 -0.000 0.000 0.303 145 V C -1.798 174.282 176.094 -0.023 0.000 1.214 145 V CA -0.488 61.800 62.300 -0.020 0.000 0.984 145 V CB 2.251 34.061 31.823 -0.023 0.000 1.054 145 V HN 0.770 nan 8.190 nan 0.000 0.430 146 Q N 3.474 123.266 119.800 -0.014 0.000 2.263 146 Q HA 0.774 5.114 4.340 -0.000 0.000 0.266 146 Q C -1.761 174.262 176.000 0.038 0.000 1.002 146 Q CA -0.464 55.320 55.803 -0.031 0.000 0.790 146 Q CB 2.221 30.935 28.738 -0.040 0.000 1.272 146 Q HN 1.183 nan 8.270 nan 0.000 0.435 147 V N -0.316 119.627 119.914 0.049 0.000 3.206 147 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 147 V C -1.315 174.888 176.094 0.182 0.000 1.257 147 V CA -0.997 61.368 62.300 0.107 0.000 1.057 147 V CB 2.287 34.138 31.823 0.047 0.000 1.075 147 V HN 0.812 nan 8.190 nan 0.000 0.443 148 E N 0.352 120.644 120.200 0.154 0.000 2.171 148 E HA 0.742 5.091 4.350 -0.000 0.000 0.271 148 E C -1.463 175.156 176.600 0.033 0.000 0.916 148 E CA -0.680 55.802 56.400 0.137 0.000 0.774 148 E CB 2.488 32.239 29.700 0.085 0.000 1.128 148 E HN 0.693 nan 8.360 nan 0.000 0.403 149 V N 3.464 123.366 119.914 -0.020 0.000 2.808 149 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 149 V C -0.886 175.085 176.094 -0.205 0.000 1.099 149 V CA -0.772 61.478 62.300 -0.084 0.000 0.920 149 V CB 2.191 33.971 31.823 -0.071 0.000 1.014 149 V HN 0.456 nan 8.190 nan 0.000 0.425 150 V N 7.099 126.881 119.914 -0.220 0.000 2.521 150 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 150 V C 0.445 176.211 176.094 -0.547 0.000 1.034 150 V CA 0.399 62.459 62.300 -0.399 0.000 1.045 150 V CB 0.491 32.145 31.823 -0.281 0.000 0.974 150 V HN 0.982 nan 8.190 nan 0.000 0.480 151 N N 2.782 120.891 118.700 -0.985 0.000 2.629 151 N HA 0.715 5.455 4.740 -0.000 0.000 0.279 151 N C -1.688 173.130 175.510 -1.153 0.000 1.344 151 N CA -0.692 51.801 53.050 -0.928 0.000 0.789 151 N CB 2.305 40.195 38.487 -0.995 0.000 1.508 151 N HN 0.432 nan 8.380 nan 0.000 0.516 152 F N 0.749 120.648 119.950 -0.084 0.000 2.578 152 F HA 0.437 4.964 4.527 -0.000 0.000 0.311 152 F C 0.193 176.223 175.800 0.383 0.000 1.094 152 F CA -0.830 57.276 58.000 0.176 0.000 0.923 152 F CB 1.646 40.707 39.000 0.101 0.000 1.230 152 F HN 0.079 nan 8.300 nan 0.000 0.450 153 K N 1.202 121.895 120.400 0.489 0.000 2.117 153 K HA 0.230 4.550 4.320 -0.000 0.000 0.240 153 K C 1.052 177.716 176.600 0.107 0.000 1.031 153 K CA -0.816 55.614 56.287 0.239 0.000 0.909 153 K CB 0.940 33.434 32.500 -0.010 0.000 1.097 153 K HN 0.602 nan 8.250 nan 0.000 0.492 154 K N 1.485 121.681 120.400 -0.339 0.000 2.103 154 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 154 K C 1.339 177.817 176.600 -0.203 0.000 1.048 154 K CA 2.173 58.081 56.287 -0.632 0.000 0.930 154 K CB -0.173 31.733 32.500 -0.990 0.000 0.716 154 K HN 0.682 nan 8.250 nan 0.000 0.444 155 N N -1.589 117.030 118.700 -0.135 0.000 2.461 155 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 155 N C 0.883 176.392 175.510 -0.001 0.000 1.134 155 N CA 0.497 53.508 53.050 -0.065 0.000 0.878 155 N CB 0.465 38.910 38.487 -0.069 0.000 0.972 155 N HN 0.284 nan 8.380 nan 0.000 0.456 156 G N 0.556 109.392 108.800 0.060 0.000 2.175 156 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.244 156 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.244 156 G C -0.180 174.850 174.900 0.216 0.000 0.982 156 G CA 0.087 45.253 45.100 0.111 0.000 0.641 156 G HN 0.604 nan 8.290 nan 0.000 0.527 157 Q N 0.962 120.865 119.800 0.171 0.000 2.289 157 Q HA 0.292 4.632 4.340 -0.000 0.000 0.273 157 Q C 0.739 176.898 176.000 0.264 0.000 1.029 157 Q CA -0.336 55.566 55.803 0.164 0.000 0.896 157 Q CB 0.365 29.139 28.738 0.060 0.000 1.182 157 Q HN 0.530 nan 8.270 nan 0.000 0.385 158 R N 4.077 124.687 120.500 0.183 0.000 2.490 158 R HA 0.322 4.662 4.340 -0.000 0.000 0.280 158 R C -1.083 175.218 176.300 0.001 0.000 1.077 158 R CA 0.012 56.055 56.100 -0.095 0.000 1.065 158 R CB 0.339 30.592 30.300 -0.079 0.000 1.003 158 R HN 0.569 nan 8.270 nan 0.000 0.470 159 F N 0.455 120.200 119.950 -0.342 0.000 2.678 159 F HA 0.407 4.934 4.527 -0.000 0.000 0.308 159 F C -1.821 173.855 175.800 -0.206 0.000 1.118 159 F CA -1.263 56.611 58.000 -0.209 0.000 0.959 159 F CB 0.869 39.780 39.000 -0.149 0.000 1.305 159 F HN 0.065 nan 8.300 nan 0.000 0.443 160 V N 2.878 122.754 119.914 -0.064 0.000 2.406 160 V HA 0.312 4.432 4.120 -0.000 0.000 0.272 160 V C -0.449 175.659 176.094 0.024 0.000 1.043 160 V CA -0.519 61.702 62.300 -0.132 0.000 0.915 160 V CB 1.013 32.809 31.823 -0.045 0.000 0.988 160 V HN 0.752 nan 8.190 nan 0.000 0.466 161 N N 4.376 123.014 118.700 -0.103 0.000 2.457 161 N HA 0.209 4.949 4.740 -0.000 0.000 0.250 161 N C -0.861 174.764 175.510 0.192 0.000 0.982 161 N CA -0.476 52.639 53.050 0.108 0.000 0.941 161 N CB 0.870 39.341 38.487 -0.026 0.000 1.120 161 N HN 0.663 nan 8.380 nan 0.000 0.505 162 F N 5.267 125.261 119.950 0.074 0.000 2.464 162 F HA 0.255 4.782 4.527 -0.000 0.000 0.353 162 F C -0.518 175.333 175.800 0.085 0.000 1.191 162 F CA -1.026 57.009 58.000 0.057 0.000 1.147 162 F CB 0.388 39.423 39.000 0.058 0.000 1.294 162 F HN 0.352 nan 8.300 nan 0.000 0.583 163 L N 6.535 127.745 121.223 -0.022 0.000 2.307 163 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 163 L C -0.806 175.967 176.870 -0.162 0.000 1.023 163 L CA 0.127 54.921 54.840 -0.077 0.000 0.810 163 L CB 1.858 43.919 42.059 0.003 0.000 1.231 163 L HN 0.415 nan 8.230 nan 0.000 0.423 164 T N 6.204 120.700 114.554 -0.096 0.000 2.861 164 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 164 T C -0.510 174.249 174.700 0.099 0.000 1.003 164 T CA -0.396 61.681 62.100 -0.038 0.000 0.977 164 T CB 1.308 70.137 68.868 -0.064 0.000 0.996 164 T HN 0.556 nan 8.240 nan 0.000 0.448 165 M N 3.719 123.347 119.600 0.046 0.000 2.326 165 M HA 0.595 5.075 4.480 -0.000 0.000 0.306 165 M C -1.192 175.124 176.300 0.027 0.000 1.054 165 M CA -0.623 54.690 55.300 0.021 0.000 0.922 165 M CB 2.151 34.730 32.600 -0.036 0.000 1.632 165 M HN 0.401 nan 8.290 nan 0.000 0.436 166 I N 4.224 124.820 120.570 0.044 0.000 2.533 166 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 166 I C -2.302 173.788 176.117 -0.045 0.000 1.056 166 I CA -2.020 59.294 61.300 0.023 0.000 1.057 166 I CB 2.638 40.714 38.000 0.126 0.000 1.240 166 I HN 0.388 nan 8.210 nan 0.000 0.423 167 P HA 0.191 nan 4.420 nan 0.000 0.275 167 P C -0.930 176.350 177.300 -0.033 0.000 1.228 167 P CA -0.153 62.794 63.100 -0.254 0.000 0.786 167 P CB 1.679 32.920 31.700 -0.765 0.000 0.927 168 V N 3.939 123.895 119.914 0.070 0.000 2.709 168 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 168 V C 0.553 176.732 176.094 0.142 0.000 1.062 168 V CA -0.839 61.511 62.300 0.083 0.000 0.901 168 V CB 2.004 33.712 31.823 -0.191 0.000 1.003 168 V HN 0.476 nan 8.190 nan 0.000 0.425 169 R N 2.456 123.009 120.500 0.088 0.000 2.357 169 R HA 0.456 4.796 4.340 -0.000 0.000 0.296 169 R C -0.480 175.841 176.300 0.036 0.000 1.052 169 R CA -0.658 55.443 56.100 0.001 0.000 0.988 169 R CB 0.977 31.221 30.300 -0.093 0.000 1.025 169 R HN 0.893 nan 8.270 nan 0.000 0.469 170 D N 0.936 121.376 120.400 0.067 0.000 2.496 170 D HA -0.007 4.633 4.640 -0.000 0.000 0.283 170 D C 0.544 176.952 176.300 0.179 0.000 1.214 170 D CA -0.496 53.645 54.000 0.235 0.000 1.089 170 D CB 0.334 41.273 40.800 0.231 0.000 1.141 170 D HN 0.265 nan 8.370 nan 0.000 0.580 171 E N -1.135 119.176 120.200 0.186 0.000 2.463 171 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 171 E C 1.492 178.126 176.600 0.056 0.000 1.045 171 E CA 0.714 57.181 56.400 0.111 0.000 0.872 171 E CB -0.350 29.406 29.700 0.095 0.000 0.797 171 E HN 0.487 nan 8.360 nan 0.000 0.538 172 T N -1.165 113.412 114.554 0.038 0.000 3.014 172 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 172 T C 1.410 176.099 174.700 -0.019 0.000 1.078 172 T CA 1.095 63.197 62.100 0.003 0.000 1.135 172 T CB 0.273 69.133 68.868 -0.013 0.000 0.895 172 T HN 0.419 nan 8.240 nan 0.000 0.480 173 G N 1.486 110.270 108.800 -0.028 0.000 2.238 173 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 173 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 173 G C -0.072 174.740 174.900 -0.147 0.000 0.996 173 G CA -0.051 45.009 45.100 -0.066 0.000 0.632 173 G HN 0.581 nan 8.290 nan 0.000 0.503 174 E N -0.133 119.980 120.200 -0.144 0.000 2.243 174 E HA 0.624 4.974 4.350 -0.000 0.000 0.260 174 E C -0.776 175.704 176.600 -0.200 0.000 0.985 174 E CA -1.308 54.958 56.400 -0.224 0.000 0.858 174 E CB 1.092 30.716 29.700 -0.126 0.000 1.210 174 E HN 0.138 nan 8.360 nan 0.000 0.411 175 Y N 0.656 120.919 120.300 -0.061 0.000 2.620 175 Y HA 0.054 4.604 4.550 -0.000 0.000 0.330 175 Y C 1.324 177.136 175.900 -0.147 0.000 1.186 175 Y CA 0.299 58.346 58.100 -0.088 0.000 1.467 175 Y CB 0.401 38.820 38.460 -0.067 0.000 1.262 175 Y HN 0.609 nan 8.280 nan 0.000 0.550 176 R N 1.196 121.666 120.500 -0.050 0.000 2.562 176 R HA 0.249 4.589 4.340 -0.000 0.000 0.191 176 R C -1.201 174.815 176.300 -0.475 0.000 0.835 176 R CA 0.329 56.223 56.100 -0.344 0.000 1.036 176 R CB 0.117 30.071 30.300 -0.577 0.000 1.437 176 R HN 0.584 nan 8.270 nan 0.000 0.654 177 Y N -1.018 119.240 120.300 -0.069 0.000 2.650 177 Y HA 0.680 5.230 4.550 -0.000 0.000 0.331 177 Y C -0.342 175.474 175.900 -0.140 0.000 1.082 177 Y CA -1.124 56.902 58.100 -0.124 0.000 1.171 177 Y CB 2.067 40.405 38.460 -0.205 0.000 1.326 177 Y HN -0.098 nan 8.280 nan 0.000 0.513 178 S N 1.538 117.261 115.700 0.038 0.000 2.594 178 S HA 0.536 5.006 4.470 -0.000 0.000 0.296 178 S C -1.276 173.263 174.600 -0.102 0.000 1.124 178 S CA -0.717 57.449 58.200 -0.056 0.000 1.011 178 S CB 0.622 63.777 63.200 -0.076 0.000 1.016 178 S HN 0.665 nan 8.310 nan 0.000 0.485 179 M N 4.747 124.266 119.600 -0.135 0.000 2.238 179 M HA 0.637 5.117 4.480 -0.000 0.000 0.350 179 M C 0.015 176.076 176.300 -0.399 0.000 1.138 179 M CA -0.347 54.786 55.300 -0.279 0.000 1.040 179 M CB 0.998 33.433 32.600 -0.276 0.000 1.639 179 M HN 0.771 nan 8.290 nan 0.000 0.451 180 G N 4.004 112.507 108.800 -0.495 0.000 2.416 180 G HA2 0.694 4.654 3.960 -0.000 0.000 0.329 180 G HA3 0.694 4.654 3.960 -0.000 0.000 0.329 180 G C -1.757 172.786 174.900 -0.594 0.000 1.173 180 G CA -0.444 44.418 45.100 -0.396 0.000 0.929 180 G HN 0.651 nan 8.290 nan 0.000 0.475 181 F N 0.507 120.444 119.950 -0.021 0.000 2.427 181 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 181 F C 0.131 175.939 175.800 0.014 0.000 1.125 181 F CA -0.796 57.206 58.000 0.003 0.000 0.989 181 F CB 2.518 41.497 39.000 -0.035 0.000 1.165 181 F HN 0.194 nan 8.300 nan 0.000 0.442 182 Q N 2.474 122.412 119.800 0.230 0.000 2.274 182 Q HA 0.735 5.075 4.340 -0.000 0.000 0.260 182 Q C -1.239 174.892 176.000 0.219 0.000 0.974 182 Q CA -0.428 55.511 55.803 0.227 0.000 0.876 182 Q CB 2.116 31.044 28.738 0.317 0.000 1.297 182 Q HN 0.642 nan 8.270 nan 0.000 0.446 183 C N 1.363 120.798 119.300 0.226 0.000 2.516 183 C HA 0.406 4.866 4.460 -0.000 0.000 0.338 183 C C 0.162 175.299 174.990 0.246 0.000 1.132 183 C CA -0.979 58.172 59.018 0.222 0.000 1.310 183 C CB 1.143 29.046 27.740 0.272 0.000 1.898 183 C HN 0.925 nan 8.230 nan 0.000 0.452 184 E N 0.000 120.289 120.200 0.149 0.000 2.725 184 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 184 E CA 0.000 56.490 56.400 0.151 0.000 0.976 184 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440