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 2aen_1_D DATA FIRST_RESID 60 DATA SEQUENCE TVEPVLDGPY QPTTFKPPND YWLLISSNTN GVVYESTNNN DFWTAVIAVE DATA SEQUENCE PHVSQTNRQY ILFGENKQFN VENNSDKWKF FEMFKGSSQG DFSNRRTLTS DATA SEQUENCE SNRLVGMLKY GGRVWTFHGE TPRATTDSSN TADLNNISII IHSEFYIIPR DATA SEQUENCE SQESKCNEYI NNGL 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.697 174.700 -0.004 0.000 1.109 60 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 60 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 61 V N 1.960 121.871 119.914 -0.004 0.000 2.443 61 V HA 0.606 4.727 4.120 0.002 0.000 0.293 61 V C -0.587 175.507 176.094 -0.001 0.000 1.021 61 V CA -0.564 61.735 62.300 -0.002 0.000 0.848 61 V CB 1.533 33.354 31.823 -0.002 0.000 0.998 61 V HN 0.984 nan 8.190 nan 0.000 0.424 62 E N 5.558 125.759 120.200 0.001 0.000 2.234 62 E HA 0.534 4.885 4.350 0.002 0.000 0.266 62 E C -2.501 174.104 176.600 0.009 0.000 0.877 62 E CA -1.699 54.704 56.400 0.006 0.000 0.758 62 E CB 2.304 32.008 29.700 0.006 0.000 1.170 62 E HN 0.552 nan 8.360 nan 0.000 0.415 63 P HA 0.097 nan 4.420 nan 0.000 0.272 63 P C -0.427 176.881 177.300 0.013 0.000 1.223 63 P CA -0.339 62.770 63.100 0.015 0.000 0.784 63 P CB 0.703 32.418 31.700 0.025 0.000 0.923 64 V N 2.696 122.608 119.914 -0.003 0.000 2.644 64 V HA 0.137 4.258 4.120 0.002 0.000 0.295 64 V C 1.196 177.275 176.094 -0.025 0.000 1.053 64 V CA -0.840 61.443 62.300 -0.029 0.000 0.987 64 V CB 0.939 32.739 31.823 -0.038 0.000 1.006 64 V HN 0.454 nan 8.190 nan 0.000 0.472 65 L N 2.236 123.409 121.223 -0.085 0.000 2.503 65 L HA 0.026 4.367 4.340 0.002 0.000 0.287 65 L C 0.641 177.555 176.870 0.074 0.000 1.252 65 L CA 0.181 54.992 54.840 -0.048 0.000 0.835 65 L CB 0.097 41.971 42.059 -0.309 0.000 1.099 65 L HN 0.694 nan 8.230 nan 0.000 0.516 66 D N 1.512 122.004 120.400 0.153 0.000 2.383 66 D HA 0.466 5.107 4.640 0.002 0.000 0.245 66 D C 0.103 176.524 176.300 0.201 0.000 1.263 66 D CA 0.720 54.816 54.000 0.160 0.000 0.936 66 D CB 0.236 41.173 40.800 0.228 0.000 1.053 66 D HN 0.629 nan 8.370 nan 0.000 0.507 67 G N 3.215 111.995 108.800 -0.034 0.000 2.367 67 G HA2 0.196 4.157 3.960 0.002 0.000 0.272 67 G HA3 0.196 4.157 3.960 0.002 0.000 0.272 67 G C -2.841 171.886 174.900 -0.288 0.000 1.271 67 G CA -0.885 44.011 45.100 -0.340 0.000 0.893 67 G HN 0.343 nan 8.290 nan 0.000 0.485 68 P HA 0.464 nan 4.420 nan 0.000 0.287 68 P C -1.180 175.713 177.300 -0.680 0.000 1.281 68 P CA -0.159 62.473 63.100 -0.779 0.000 0.781 68 P CB 0.446 31.742 31.700 -0.673 0.000 0.903 69 Y N 1.065 120.886 120.300 -0.798 0.000 2.411 69 Y HA 0.065 4.616 4.550 0.002 0.000 0.333 69 Y C 1.601 177.163 175.900 -0.563 0.000 1.186 69 Y CA 0.183 57.817 58.100 -0.777 0.000 1.381 69 Y CB 0.428 38.100 38.460 -1.313 0.000 1.273 69 Y HN 0.304 nan 8.280 nan 0.000 0.546 70 Q N 3.669 123.382 119.800 -0.145 0.000 2.317 70 Q HA 0.276 4.617 4.340 0.002 0.000 0.229 70 Q C -2.268 173.809 176.000 0.128 0.000 0.984 70 Q CA -2.216 53.569 55.803 -0.029 0.000 0.911 70 Q CB 0.060 28.774 28.738 -0.039 0.000 1.217 70 Q HN 0.397 nan 8.270 nan 0.000 0.501 71 P HA 0.012 nan 4.420 nan 0.000 0.265 71 P C -0.471 176.906 177.300 0.128 0.000 1.187 71 P CA 0.617 63.814 63.100 0.162 0.000 0.766 71 P CB 0.570 32.320 31.700 0.084 0.000 0.820 72 T N 0.909 115.540 114.554 0.128 0.000 2.749 72 T HA 0.456 4.808 4.350 0.002 0.000 0.310 72 T C -1.441 173.300 174.700 0.068 0.000 1.496 72 T CA -0.427 61.727 62.100 0.090 0.000 1.006 72 T CB 0.854 69.788 68.868 0.109 0.000 1.457 72 T HN 0.157 nan 8.240 nan 0.000 0.497 73 T N 2.713 117.311 114.554 0.074 0.000 2.792 73 T HA 0.743 5.094 4.350 0.002 0.000 0.280 73 T C -1.716 173.089 174.700 0.175 0.000 0.990 73 T CA -0.370 61.789 62.100 0.098 0.000 0.960 73 T CB 0.635 69.547 68.868 0.074 0.000 0.939 73 T HN 0.393 nan 8.240 nan 0.000 0.439 74 F N 2.527 122.452 119.950 -0.043 0.000 2.596 74 F HA 0.447 4.975 4.527 0.002 0.000 0.311 74 F C -1.143 174.616 175.800 -0.068 0.000 1.116 74 F CA -1.687 56.277 58.000 -0.060 0.000 0.957 74 F CB 1.708 40.647 39.000 -0.103 0.000 1.250 74 F HN 0.336 nan 8.300 nan 0.000 0.444 75 K N 6.948 127.264 120.400 -0.139 0.000 2.244 75 K HA 0.358 4.679 4.320 0.002 0.000 0.263 75 K C -2.525 173.636 176.600 -0.733 0.000 1.103 75 K CA -1.613 54.481 56.287 -0.321 0.000 0.966 75 K CB 0.737 33.150 32.500 -0.145 0.000 1.429 75 K HN 0.252 nan 8.250 nan 0.000 0.434 76 P HA 0.118 nan 4.420 nan 0.000 0.274 76 P C -2.470 174.502 177.300 -0.547 0.000 1.231 76 P CA -1.329 61.035 63.100 -1.226 0.000 0.790 76 P CB 0.017 31.239 31.700 -0.797 0.000 0.951 77 P HA 0.097 nan 4.420 nan 0.000 0.274 77 P C -0.425 176.868 177.300 -0.013 0.000 1.231 77 P CA -0.164 62.868 63.100 -0.114 0.000 0.790 77 P CB 0.494 32.177 31.700 -0.028 0.000 0.951 78 N N 1.684 120.389 118.700 0.009 0.000 2.416 78 N HA -0.017 4.724 4.740 0.002 0.000 0.246 78 N C 0.383 175.936 175.510 0.071 0.000 1.260 78 N CA 0.689 53.749 53.050 0.016 0.000 0.897 78 N CB -0.535 37.956 38.487 0.006 0.000 1.110 78 N HN 0.446 nan 8.380 nan 0.000 0.439 79 D N -0.461 119.914 120.400 -0.042 0.000 3.068 79 D HA -0.225 4.416 4.640 0.002 0.000 0.218 79 D C -1.073 174.976 176.300 -0.418 0.000 1.145 79 D CA 0.983 54.854 54.000 -0.215 0.000 0.896 79 D CB -1.721 38.959 40.800 -0.201 0.000 1.105 79 D HN 0.477 nan 8.370 nan 0.000 0.423 80 Y N -0.956 119.265 120.300 -0.131 0.000 2.373 80 Y HA 0.422 4.974 4.550 0.002 0.000 0.336 80 Y C 0.081 175.941 175.900 -0.068 0.000 0.979 80 Y CA -1.127 56.951 58.100 -0.035 0.000 1.080 80 Y CB 0.878 39.366 38.460 0.046 0.000 1.190 80 Y HN -0.152 nan 8.280 nan 0.000 0.446 81 W N 5.057 126.468 121.300 0.185 0.000 2.253 81 W HA 0.400 5.061 4.660 0.001 0.000 0.322 81 W C -0.603 176.062 176.519 0.242 0.000 1.342 81 W CA -0.268 57.192 57.345 0.192 0.000 1.218 81 W CB 0.491 30.066 29.460 0.192 0.000 1.205 81 W HN 0.257 nan 8.180 nan 0.000 0.551 82 L N 5.797 127.293 121.223 0.454 0.000 2.265 82 L HA 0.319 4.660 4.340 0.002 0.000 0.288 82 L C -0.296 176.829 176.870 0.425 0.000 1.058 82 L CA -1.013 54.064 54.840 0.394 0.000 0.809 82 L CB 0.383 42.524 42.059 0.137 0.000 1.179 82 L HN 0.224 nan 8.230 nan 0.000 0.429 83 L N 6.136 127.620 121.223 0.435 0.000 2.283 83 L HA 0.502 4.843 4.340 0.002 0.000 0.281 83 L C -0.423 176.652 176.870 0.343 0.000 1.033 83 L CA 0.126 55.163 54.840 0.329 0.000 0.848 83 L CB 0.677 42.909 42.059 0.289 0.000 1.226 83 L HN 0.390 nan 8.230 nan 0.000 0.429 84 I N 3.331 124.034 120.570 0.222 0.000 2.336 84 I HA 0.314 4.485 4.170 0.002 0.000 0.292 84 I C 0.177 176.347 176.117 0.089 0.000 0.991 84 I CA -0.311 61.107 61.300 0.196 0.000 1.227 84 I CB 1.761 39.855 38.000 0.157 0.000 1.366 84 I HN 0.552 nan 8.210 nan 0.000 0.466 85 S N 4.885 120.644 115.700 0.099 0.000 2.461 85 S HA 0.273 4.744 4.470 0.002 0.000 0.322 85 S C -0.267 174.329 174.600 -0.007 0.000 1.063 85 S CA -0.446 57.776 58.200 0.037 0.000 1.120 85 S CB 0.698 63.964 63.200 0.110 0.000 0.968 85 S HN 0.618 nan 8.310 nan 0.000 0.467 86 S N 3.703 119.358 115.700 -0.075 0.000 2.489 86 S HA 0.292 4.764 4.470 0.002 0.000 0.277 86 S C 0.944 175.463 174.600 -0.135 0.000 1.230 86 S CA -0.700 57.465 58.200 -0.057 0.000 1.053 86 S CB 0.134 63.344 63.200 0.017 0.000 0.955 86 S HN 0.891 nan 8.310 nan 0.000 0.488 87 N N 3.424 122.077 118.700 -0.078 0.000 2.187 87 N HA 0.127 4.868 4.740 0.002 0.000 0.212 87 N C -0.046 175.442 175.510 -0.038 0.000 1.152 87 N CA -0.293 52.711 53.050 -0.077 0.000 0.872 87 N CB 0.729 39.207 38.487 -0.014 0.000 1.025 87 N HN 0.495 nan 8.380 nan 0.000 0.514 88 T N 0.320 114.858 114.554 -0.027 0.000 2.749 88 T HA 0.241 4.592 4.350 0.002 0.000 0.310 88 T C -1.667 173.157 174.700 0.206 0.000 1.496 88 T CA -0.722 61.448 62.100 0.117 0.000 1.006 88 T CB 0.916 69.861 68.868 0.128 0.000 1.457 88 T HN 0.315 nan 8.240 nan 0.000 0.497 89 N N 0.867 119.788 118.700 0.369 0.000 2.381 89 N HA 0.688 5.429 4.740 0.002 0.000 0.254 89 N C 0.744 176.396 175.510 0.235 0.000 1.264 89 N CA 0.733 54.015 53.050 0.387 0.000 0.942 89 N CB 0.339 39.015 38.487 0.315 0.000 1.190 89 N HN 1.315 nan 8.380 nan 0.000 0.495 90 G N -1.698 107.220 108.800 0.196 0.000 2.416 90 G HA2 -0.109 3.852 3.960 0.002 0.000 0.203 90 G HA3 -0.109 3.852 3.960 0.002 0.000 0.203 90 G C -1.357 173.485 174.900 -0.098 0.000 1.227 90 G CA -0.321 44.866 45.100 0.144 0.000 1.041 90 G HN 0.783 nan 8.290 nan 0.000 0.546 91 V N 1.323 121.135 119.914 -0.170 0.000 2.470 91 V HA 0.321 4.442 4.120 0.002 0.000 0.276 91 V C 1.658 177.473 176.094 -0.464 0.000 1.040 91 V CA 0.358 62.404 62.300 -0.423 0.000 1.008 91 V CB 0.921 32.441 31.823 -0.505 0.000 0.990 91 V HN 0.843 nan 8.190 nan 0.000 0.477 92 V N 4.941 124.647 119.914 -0.347 0.000 2.426 92 V HA 0.088 4.209 4.120 0.002 0.000 0.242 92 V C 0.312 176.353 176.094 -0.088 0.000 1.036 92 V CA 1.188 63.402 62.300 -0.144 0.000 1.044 92 V CB -0.415 31.391 31.823 -0.028 0.000 0.688 92 V HN 0.948 nan 8.190 nan 0.000 0.462 93 Y N -1.217 118.950 120.300 -0.222 0.000 2.656 93 Y HA 0.759 5.310 4.550 0.002 0.000 0.334 93 Y C -1.238 174.582 175.900 -0.134 0.000 1.179 93 Y CA -2.119 55.919 58.100 -0.103 0.000 1.050 93 Y CB 1.049 39.514 38.460 0.009 0.000 1.308 93 Y HN 0.072 nan 8.280 nan 0.000 0.456 94 E N 1.402 121.751 120.200 0.249 0.000 2.255 94 E HA 0.509 4.860 4.350 0.002 0.000 0.256 94 E C -1.527 175.299 176.600 0.376 0.000 0.887 94 E CA -0.911 55.522 56.400 0.054 0.000 0.782 94 E CB 2.040 31.494 29.700 -0.410 0.000 1.214 94 E HN 0.594 nan 8.360 nan 0.000 0.417 95 S N 2.708 118.791 115.700 0.637 0.000 2.519 95 S HA 0.640 5.111 4.470 0.002 0.000 0.309 95 S C -0.912 173.997 174.600 0.514 0.000 1.100 95 S CA -0.315 58.199 58.200 0.524 0.000 1.059 95 S CB 1.517 65.020 63.200 0.504 0.000 1.008 95 S HN 0.434 nan 8.310 nan 0.000 0.478 96 T N 2.427 117.126 114.554 0.241 0.000 2.885 96 T HA 0.401 4.752 4.350 0.002 0.000 0.322 96 T C -0.390 174.180 174.700 -0.216 0.000 1.387 96 T CA -0.642 61.346 62.100 -0.187 0.000 1.041 96 T CB 0.891 69.259 68.868 -0.833 0.000 1.287 96 T HN 0.688 nan 8.240 nan 0.000 0.491 97 N N 1.916 120.398 118.700 -0.363 0.000 2.230 97 N HA 0.161 4.902 4.740 0.002 0.000 0.202 97 N C 0.259 175.550 175.510 -0.365 0.000 1.119 97 N CA -0.136 52.743 53.050 -0.285 0.000 0.851 97 N CB -0.651 37.715 38.487 -0.202 0.000 0.990 97 N HN 0.764 nan 8.380 nan 0.000 0.497 98 N N -1.006 117.294 118.700 -0.666 0.000 2.708 98 N HA -0.264 4.477 4.740 0.002 0.000 0.249 98 N C -0.027 175.341 175.510 -0.236 0.000 1.097 98 N CA 1.062 53.841 53.050 -0.451 0.000 0.710 98 N CB -0.836 37.595 38.487 -0.095 0.000 1.032 98 N HN 0.524 nan 8.380 nan 0.000 0.551 99 N N -0.229 118.236 118.700 -0.391 0.000 3.400 99 N HA 0.032 4.773 4.740 0.002 0.000 0.246 99 N C -0.177 175.386 175.510 0.088 0.000 1.034 99 N CA 1.253 54.267 53.050 -0.059 0.000 1.158 99 N CB 0.234 38.678 38.487 -0.072 0.000 1.349 99 N HN 0.188 nan 8.380 nan 0.000 0.865 100 D N -1.071 119.344 120.400 0.024 0.000 2.556 100 D HA 0.193 4.835 4.640 0.002 0.000 0.237 100 D C -0.780 175.692 176.300 0.287 0.000 1.296 100 D CA -0.277 53.845 54.000 0.203 0.000 0.807 100 D CB -0.392 40.503 40.800 0.158 0.000 1.084 100 D HN 0.195 nan 8.370 nan 0.000 0.510 101 F N 1.071 120.945 119.950 -0.126 0.000 2.617 101 F HA 0.523 5.051 4.527 0.001 0.000 0.325 101 F C -1.886 173.726 175.800 -0.312 0.000 1.179 101 F CA -0.618 57.373 58.000 -0.015 0.000 0.965 101 F CB 1.399 40.408 39.000 0.015 0.000 1.232 101 F HN -0.138 nan 8.300 nan 0.000 0.461 102 W N 5.790 126.651 121.300 -0.732 0.000 2.647 102 W HA 0.427 5.088 4.660 0.001 0.000 0.328 102 W C -1.202 175.051 176.519 -0.444 0.000 1.018 102 W CA -0.726 56.266 57.345 -0.588 0.000 1.245 102 W CB 2.603 31.595 29.460 -0.781 0.000 1.356 102 W HN 0.319 nan 8.180 nan 0.000 0.443 103 T N 2.328 116.968 114.554 0.144 0.000 2.879 103 T HA 0.617 4.968 4.350 0.002 0.000 0.290 103 T C -0.479 174.488 174.700 0.445 0.000 0.993 103 T CA -0.346 61.937 62.100 0.304 0.000 0.975 103 T CB 1.823 70.854 68.868 0.272 0.000 0.981 103 T HN 0.400 nan 8.240 nan 0.000 0.439 104 A N 2.756 125.708 122.820 0.220 0.000 2.342 104 A HA 0.820 5.141 4.320 0.002 0.000 0.323 104 A C -0.598 176.789 177.584 -0.330 0.000 1.125 104 A CA -0.647 51.313 52.037 -0.128 0.000 0.785 104 A CB 1.135 19.989 19.000 -0.244 0.000 1.221 104 A HN 0.663 nan 8.150 nan 0.000 0.463 105 V N 3.856 123.415 119.914 -0.592 0.000 2.394 105 V HA 0.350 4.471 4.120 0.002 0.000 0.282 105 V C -0.608 175.272 176.094 -0.356 0.000 1.031 105 V CA -0.463 61.570 62.300 -0.445 0.000 0.881 105 V CB 1.227 32.710 31.823 -0.567 0.000 0.982 105 V HN 0.681 nan 8.190 nan 0.000 0.451 106 I N 4.261 124.675 120.570 -0.259 0.000 2.378 106 I HA 0.583 4.754 4.170 0.002 0.000 0.291 106 I C 0.520 176.621 176.117 -0.026 0.000 0.992 106 I CA -0.824 60.285 61.300 -0.319 0.000 1.154 106 I CB 1.428 39.051 38.000 -0.628 0.000 1.315 106 I HN 0.664 nan 8.210 nan 0.000 0.448 107 A N 6.888 129.717 122.820 0.015 0.000 2.301 107 A HA 0.708 5.029 4.320 0.002 0.000 0.298 107 A C -0.456 177.190 177.584 0.105 0.000 1.185 107 A CA -0.386 51.677 52.037 0.043 0.000 0.830 107 A CB 0.655 19.789 19.000 0.223 0.000 1.112 107 A HN 0.451 nan 8.150 nan 0.000 0.508 108 V N 4.422 124.355 119.914 0.031 0.000 2.483 108 V HA 0.288 4.409 4.120 0.002 0.000 0.297 108 V C 0.214 176.056 176.094 -0.421 0.000 1.027 108 V CA -0.842 61.430 62.300 -0.047 0.000 0.855 108 V CB 1.472 33.341 31.823 0.077 0.000 0.995 108 V HN 1.073 nan 8.190 nan 0.000 0.424 109 E N 5.708 125.411 120.200 -0.829 0.000 2.409 109 E HA 0.229 4.580 4.350 0.002 0.000 0.257 109 E C -2.676 173.347 176.600 -0.961 0.000 1.150 109 E CA -1.736 53.660 56.400 -1.674 0.000 0.942 109 E CB 0.202 29.161 29.700 -1.235 0.000 0.979 109 E HN 0.314 nan 8.360 nan 0.000 0.447 110 P HA -0.029 nan 4.420 nan 0.000 0.268 110 P C -1.021 175.984 177.300 -0.491 0.000 1.208 110 P CA 0.502 63.156 63.100 -0.743 0.000 0.777 110 P CB -0.073 31.143 31.700 -0.807 0.000 0.875 111 H N -2.119 116.852 119.070 -0.165 0.000 2.748 111 H HA -0.106 4.452 4.556 0.002 0.000 0.322 111 H C -0.740 174.526 175.328 -0.104 0.000 1.208 111 H CA -0.418 55.565 56.048 -0.108 0.000 1.151 111 H CB -2.338 27.370 29.762 -0.089 0.000 1.505 111 H HN 0.021 nan 8.280 nan 0.000 0.429 112 V N 1.898 121.789 119.914 -0.037 0.000 2.333 112 V HA 0.231 4.352 4.120 0.002 0.000 0.274 112 V C 0.658 176.743 176.094 -0.016 0.000 1.028 112 V CA -0.015 62.261 62.300 -0.040 0.000 0.851 112 V CB 1.526 33.302 31.823 -0.078 0.000 1.000 112 V HN 0.600 nan 8.190 nan 0.000 0.456 113 S N 3.882 119.578 115.700 -0.006 0.000 2.585 113 S HA 0.297 4.768 4.470 0.002 0.000 0.273 113 S C -0.016 174.577 174.600 -0.012 0.000 1.339 113 S CA -0.575 57.622 58.200 -0.004 0.000 1.028 113 S CB 0.762 63.960 63.200 -0.003 0.000 0.906 113 S HN 0.722 nan 8.310 nan 0.000 0.528 114 Q N 0.743 120.538 119.800 -0.009 0.000 2.398 114 Q HA 0.233 4.574 4.340 0.002 0.000 0.329 114 Q C -0.199 175.793 176.000 -0.014 0.000 1.079 114 Q CA 1.185 56.980 55.803 -0.012 0.000 1.041 114 Q CB -0.272 28.461 28.738 -0.007 0.000 1.084 114 Q HN 0.860 nan 8.270 nan 0.000 0.386 115 T N 4.032 118.577 114.554 -0.016 0.000 2.830 115 T HA 0.309 4.660 4.350 0.002 0.000 0.322 115 T C -1.638 173.053 174.700 -0.015 0.000 1.501 115 T CA -0.890 61.200 62.100 -0.017 0.000 1.036 115 T CB 0.773 69.628 68.868 -0.021 0.000 1.379 115 T HN 0.682 nan 8.240 nan 0.000 0.493 116 N N 2.771 121.458 118.700 -0.022 0.000 2.422 116 N HA 0.378 5.119 4.740 0.002 0.000 0.264 116 N C -0.771 174.706 175.510 -0.054 0.000 1.063 116 N CA -0.084 52.950 53.050 -0.026 0.000 0.959 116 N CB 0.490 38.956 38.487 -0.035 0.000 1.087 116 N HN 0.511 nan 8.380 nan 0.000 0.483 117 R N 2.112 122.577 120.500 -0.059 0.000 2.670 117 R HA 0.268 4.609 4.340 0.002 0.000 0.289 117 R C -0.634 175.456 176.300 -0.350 0.000 0.965 117 R CA -0.748 55.218 56.100 -0.225 0.000 0.899 117 R CB 2.231 32.388 30.300 -0.239 0.000 1.173 117 R HN 0.554 nan 8.270 nan 0.000 0.456 118 Q N 2.455 121.964 119.800 -0.485 0.000 2.312 118 Q HA 0.420 4.761 4.340 0.002 0.000 0.263 118 Q C -1.616 174.063 176.000 -0.534 0.000 0.995 118 Q CA -0.575 55.023 55.803 -0.341 0.000 0.853 118 Q CB 1.229 29.873 28.738 -0.157 0.000 1.300 118 Q HN 0.533 nan 8.270 nan 0.000 0.448 119 Y N 1.617 121.996 120.300 0.131 0.000 2.581 119 Y HA 0.477 5.028 4.550 0.002 0.000 0.345 119 Y C -0.371 175.584 175.900 0.092 0.000 1.036 119 Y CA -1.259 56.894 58.100 0.089 0.000 1.042 119 Y CB 1.355 39.842 38.460 0.045 0.000 1.289 119 Y HN 0.429 nan 8.280 nan 0.000 0.471 120 I N 3.958 124.668 120.570 0.234 0.000 2.304 120 I HA 0.289 4.461 4.170 0.002 0.000 0.291 120 I C -0.762 175.431 176.117 0.127 0.000 1.018 120 I CA -0.363 61.037 61.300 0.168 0.000 1.260 120 I CB 0.411 38.490 38.000 0.132 0.000 1.390 120 I HN 0.437 nan 8.210 nan 0.000 0.475 121 L N 7.022 128.331 121.223 0.144 0.000 2.349 121 L HA 0.420 4.761 4.340 0.002 0.000 0.278 121 L C -0.297 176.729 176.870 0.259 0.000 0.996 121 L CA -0.777 54.095 54.840 0.054 0.000 0.825 121 L CB 0.998 43.125 42.059 0.114 0.000 1.243 121 L HN 0.469 nan 8.230 nan 0.000 0.412 122 F N 2.404 122.503 119.950 0.249 0.000 3.048 122 F HA -0.261 4.267 4.527 0.002 0.000 0.269 122 F C 1.491 177.407 175.800 0.194 0.000 0.960 122 F CA 0.881 59.036 58.000 0.259 0.000 0.909 122 F CB -1.801 37.420 39.000 0.369 0.000 0.837 122 F HN 0.901 nan 8.300 nan 0.000 0.768 123 G N -0.703 108.241 108.800 0.240 0.000 2.179 123 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 123 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 123 G C -0.039 174.957 174.900 0.160 0.000 0.977 123 G CA 0.296 45.503 45.100 0.179 0.000 0.641 123 G HN 0.563 nan 8.290 nan 0.000 0.533 124 E N 0.576 120.892 120.200 0.193 0.000 2.199 124 E HA 0.329 4.680 4.350 0.002 0.000 0.269 124 E C -0.437 176.256 176.600 0.155 0.000 0.899 124 E CA -0.927 55.569 56.400 0.159 0.000 0.772 124 E CB 0.962 30.764 29.700 0.170 0.000 1.155 124 E HN 0.230 nan 8.360 nan 0.000 0.408 125 N N 2.824 121.588 118.700 0.105 0.000 2.497 125 N HA 0.124 4.865 4.740 0.002 0.000 0.268 125 N C -0.503 175.054 175.510 0.078 0.000 1.171 125 N CA 0.322 53.425 53.050 0.089 0.000 0.948 125 N CB 0.891 39.406 38.487 0.047 0.000 1.069 125 N HN 0.239 nan 8.380 nan 0.000 0.460 126 K N 1.590 122.047 120.400 0.095 0.000 2.525 126 K HA 0.231 4.552 4.320 0.002 0.000 0.254 126 K C -1.193 175.343 176.600 -0.107 0.000 0.934 126 K CA -0.517 55.751 56.287 -0.030 0.000 0.802 126 K CB 1.540 34.034 32.500 -0.011 0.000 1.295 126 K HN 0.379 nan 8.250 nan 0.000 0.433 127 Q N 2.609 122.232 119.800 -0.294 0.000 2.235 127 Q HA 0.553 4.894 4.340 0.002 0.000 0.256 127 Q C -0.880 174.796 176.000 -0.541 0.000 0.951 127 Q CA -0.744 54.916 55.803 -0.238 0.000 0.890 127 Q CB 1.380 30.029 28.738 -0.150 0.000 1.279 127 Q HN 0.408 nan 8.270 nan 0.000 0.444 128 F N 0.339 120.294 119.950 0.009 0.000 2.576 128 F HA 0.324 4.851 4.527 0.002 0.000 0.313 128 F C -0.004 175.780 175.800 -0.027 0.000 1.078 128 F CA -1.159 56.848 58.000 0.011 0.000 0.921 128 F CB 1.469 40.501 39.000 0.053 0.000 1.232 128 F HN 0.332 nan 8.300 nan 0.000 0.459 129 N N 1.840 120.615 118.700 0.124 0.000 2.408 129 N HA 0.390 5.131 4.740 0.002 0.000 0.257 129 N C -0.994 174.525 175.510 0.015 0.000 1.064 129 N CA -0.009 53.069 53.050 0.047 0.000 0.952 129 N CB 1.577 40.075 38.487 0.017 0.000 1.093 129 N HN 0.243 nan 8.380 nan 0.000 0.490 130 V N 1.737 121.642 119.914 -0.014 0.000 2.555 130 V HA 0.462 4.583 4.120 0.002 0.000 0.302 130 V C 0.079 176.129 176.094 -0.074 0.000 1.038 130 V CA -0.697 61.549 62.300 -0.089 0.000 0.887 130 V CB 2.102 33.897 31.823 -0.048 0.000 0.991 130 V HN 0.608 nan 8.190 nan 0.000 0.434 131 E N 3.520 123.663 120.200 -0.096 0.000 2.343 131 E HA 0.471 4.823 4.350 0.002 0.000 0.278 131 E C -1.670 174.937 176.600 0.012 0.000 0.910 131 E CA -0.659 55.721 56.400 -0.033 0.000 0.757 131 E CB 2.035 31.728 29.700 -0.013 0.000 1.218 131 E HN 0.628 nan 8.360 nan 0.000 0.435 132 N N 3.445 122.146 118.700 0.003 0.000 2.621 132 N HA 0.217 4.958 4.740 0.002 0.000 0.271 132 N C -1.086 174.405 175.510 -0.032 0.000 1.181 132 N CA -0.345 52.707 53.050 0.003 0.000 0.805 132 N CB 0.725 39.181 38.487 -0.053 0.000 1.351 132 N HN 0.463 nan 8.380 nan 0.000 0.539 133 N N 0.152 118.855 118.700 0.003 0.000 2.398 133 N HA -0.018 4.723 4.740 0.002 0.000 0.188 133 N C 0.317 175.845 175.510 0.029 0.000 1.122 133 N CA 0.133 53.200 53.050 0.029 0.000 0.866 133 N CB 0.292 38.802 38.487 0.039 0.000 0.970 133 N HN 0.656 nan 8.380 nan 0.000 0.462 134 S N -0.373 115.292 115.700 -0.059 0.000 2.707 134 S HA 0.262 4.733 4.470 0.002 0.000 0.276 134 S C 0.550 174.975 174.600 -0.292 0.000 1.179 134 S CA -0.519 57.630 58.200 -0.087 0.000 0.992 134 S CB 1.605 64.761 63.200 -0.074 0.000 1.030 134 S HN -0.158 nan 8.310 nan 0.000 0.554 135 D N 0.369 120.665 120.400 -0.173 0.000 2.349 135 D HA 0.234 4.875 4.640 0.002 0.000 0.224 135 D C -0.041 176.140 176.300 -0.198 0.000 1.029 135 D CA 0.637 54.501 54.000 -0.226 0.000 0.879 135 D CB 0.060 40.884 40.800 0.040 0.000 0.906 135 D HN 0.455 nan 8.370 nan 0.000 0.528 136 K N -0.472 119.832 120.400 -0.160 0.000 2.208 136 K HA 0.284 4.605 4.320 0.002 0.000 0.247 136 K C -0.544 175.991 176.600 -0.109 0.000 0.953 136 K CA -0.925 55.337 56.287 -0.043 0.000 0.837 136 K CB 1.436 33.949 32.500 0.022 0.000 1.131 136 K HN -0.128 nan 8.250 nan 0.000 0.431 137 W N 1.959 123.186 121.300 -0.122 0.000 2.148 137 W HA 0.088 4.749 4.660 0.001 0.000 0.347 137 W C 0.297 176.611 176.519 -0.341 0.000 1.288 137 W CA 0.294 57.486 57.345 -0.255 0.000 1.252 137 W CB 0.385 29.693 29.460 -0.253 0.000 1.156 137 W HN 0.190 nan 8.180 nan 0.000 0.580 138 K N 2.231 122.441 120.400 -0.317 0.000 2.378 138 K HA 0.480 4.801 4.320 0.002 0.000 0.252 138 K C -1.577 174.596 176.600 -0.710 0.000 0.931 138 K CA -0.968 55.047 56.287 -0.454 0.000 0.794 138 K CB 1.621 33.842 32.500 -0.465 0.000 1.181 138 K HN 0.144 nan 8.250 nan 0.000 0.425 139 F N 2.822 122.603 119.950 -0.281 0.000 2.445 139 F HA 0.405 4.933 4.527 0.002 0.000 0.348 139 F C -0.560 175.074 175.800 -0.277 0.000 1.125 139 F CA -0.729 57.186 58.000 -0.142 0.000 0.983 139 F CB 0.734 39.709 39.000 -0.041 0.000 1.198 139 F HN 0.314 nan 8.300 nan 0.000 0.436 140 F N 1.690 121.662 119.950 0.037 0.000 2.415 140 F HA 0.357 4.885 4.527 0.002 0.000 0.348 140 F C 0.416 176.183 175.800 -0.056 0.000 1.119 140 F CA -0.883 57.107 58.000 -0.015 0.000 1.069 140 F CB 1.072 40.013 39.000 -0.100 0.000 1.124 140 F HN 0.379 nan 8.300 nan 0.000 0.472 141 E N 4.325 124.617 120.200 0.154 0.000 2.152 141 E HA 0.276 4.627 4.350 0.002 0.000 0.285 141 E C -0.596 176.084 176.600 0.134 0.000 1.043 141 E CA -0.497 55.968 56.400 0.107 0.000 0.839 141 E CB 0.788 30.578 29.700 0.151 0.000 1.069 141 E HN 0.328 nan 8.360 nan 0.000 0.399 142 M N 3.792 123.433 119.600 0.068 0.000 2.101 142 M HA 0.340 4.821 4.480 0.002 0.000 0.340 142 M C -0.770 175.767 176.300 0.395 0.000 1.057 142 M CA -0.721 54.656 55.300 0.129 0.000 0.984 142 M CB 0.112 32.567 32.600 -0.241 0.000 1.560 142 M HN 0.413 nan 8.290 nan 0.000 0.435 143 F N 4.794 124.940 119.950 0.327 0.000 2.508 143 F HA 0.697 5.225 4.527 0.002 0.000 0.325 143 F C -0.576 175.328 175.800 0.173 0.000 1.090 143 F CA -0.599 57.535 58.000 0.224 0.000 0.945 143 F CB 1.270 40.301 39.000 0.051 0.000 1.156 143 F HN 0.591 nan 8.300 nan 0.000 0.463 144 K N 2.867 122.668 120.400 -0.998 0.000 2.435 144 K HA 0.702 5.023 4.320 0.002 0.000 0.251 144 K C -0.325 175.481 176.600 -1.323 0.000 0.954 144 K CA -0.910 54.728 56.287 -1.081 0.000 0.820 144 K CB 1.935 33.781 32.500 -1.090 0.000 1.292 144 K HN 0.674 nan 8.250 nan 0.000 0.436 145 G N 0.192 108.602 108.800 -0.650 0.000 3.126 145 G HA2 0.136 4.098 3.960 0.002 0.000 0.224 145 G HA3 0.136 4.098 3.960 0.002 0.000 0.224 145 G C -0.214 174.684 174.900 -0.004 0.000 1.142 145 G CA 0.204 45.212 45.100 -0.153 0.000 0.759 145 G HN 0.759 nan 8.290 nan 0.000 0.550 146 S N -1.897 113.605 115.700 -0.330 0.000 2.625 146 S HA 0.504 4.975 4.470 0.002 0.000 0.271 146 S C 0.872 174.819 174.600 -1.088 0.000 1.161 146 S CA 0.277 58.242 58.200 -0.392 0.000 0.820 146 S CB 1.448 64.511 63.200 -0.229 0.000 1.137 146 S HN -0.071 nan 8.310 nan 0.000 0.470 147 S N 1.034 116.238 115.700 -0.828 0.000 2.368 147 S HA -0.103 4.368 4.470 0.002 0.000 0.224 147 S C 1.431 175.643 174.600 -0.647 0.000 1.029 147 S CA 1.364 59.040 58.200 -0.872 0.000 0.988 147 S CB -0.541 62.498 63.200 -0.269 0.000 0.838 147 S HN 0.820 nan 8.310 nan 0.000 0.462 148 Q N 1.246 120.790 119.800 -0.426 0.000 2.246 148 Q HA 0.324 4.665 4.340 0.002 0.000 0.202 148 Q C 0.827 176.616 176.000 -0.351 0.000 0.883 148 Q CA -0.171 55.440 55.803 -0.321 0.000 0.952 148 Q CB 0.047 28.669 28.738 -0.193 0.000 1.078 148 Q HN 0.393 nan 8.270 nan 0.000 0.493 149 G N 0.835 109.340 108.800 -0.492 0.000 2.599 149 G HA2 0.190 4.151 3.960 0.002 0.000 0.264 149 G HA3 0.190 4.151 3.960 0.002 0.000 0.264 149 G C -0.813 173.811 174.900 -0.459 0.000 1.200 149 G CA -0.448 44.393 45.100 -0.431 0.000 0.896 149 G HN 0.017 nan 8.290 nan 0.000 0.536 150 D N -0.696 119.515 120.400 -0.316 0.000 2.210 150 D HA 0.398 5.039 4.640 0.002 0.000 0.249 150 D C -0.176 175.982 176.300 -0.236 0.000 1.062 150 D CA 0.028 53.894 54.000 -0.223 0.000 0.891 150 D CB 1.086 41.833 40.800 -0.088 0.000 1.186 150 D HN 0.138 nan 8.370 nan 0.000 0.432 151 F N 0.831 120.776 119.950 -0.007 0.000 2.389 151 F HA 0.301 4.829 4.527 0.002 0.000 0.337 151 F C 1.201 177.073 175.800 0.120 0.000 1.112 151 F CA -0.039 58.006 58.000 0.074 0.000 1.192 151 F CB 0.904 40.033 39.000 0.215 0.000 1.185 151 F HN 0.176 nan 8.300 nan 0.000 0.552 152 S N 1.469 117.396 115.700 0.378 0.000 2.569 152 S HA 0.305 4.776 4.470 0.002 0.000 0.280 152 S C -0.970 173.798 174.600 0.280 0.000 1.111 152 S CA -1.208 57.160 58.200 0.281 0.000 0.887 152 S CB 1.543 64.871 63.200 0.214 0.000 1.095 152 S HN 0.707 nan 8.310 nan 0.000 0.476 153 N N 0.836 119.665 118.700 0.214 0.000 2.415 153 N HA 0.133 4.874 4.740 0.002 0.000 0.250 153 N C 0.951 176.574 175.510 0.187 0.000 1.127 153 N CA -0.325 52.846 53.050 0.200 0.000 0.945 153 N CB 0.440 39.044 38.487 0.194 0.000 1.196 153 N HN 0.680 nan 8.380 nan 0.000 0.499 154 R N 3.045 123.655 120.500 0.184 0.000 2.093 154 R HA 0.092 4.433 4.340 0.002 0.000 0.224 154 R C 0.083 176.445 176.300 0.104 0.000 1.101 154 R CA 1.087 57.256 56.100 0.116 0.000 0.979 154 R CB 0.373 30.712 30.300 0.066 0.000 0.877 154 R HN 0.565 nan 8.270 nan 0.000 0.441 155 R N -1.353 119.231 120.500 0.139 0.000 2.734 155 R HA 0.338 4.680 4.340 0.002 0.000 0.271 155 R C -1.497 174.897 176.300 0.157 0.000 1.021 155 R CA -0.747 55.449 56.100 0.160 0.000 0.893 155 R CB 2.433 32.810 30.300 0.129 0.000 1.244 155 R HN -0.062 nan 8.270 nan 0.000 0.464 156 T N 1.448 116.082 114.554 0.133 0.000 2.912 156 T HA 0.411 4.762 4.350 0.002 0.000 0.299 156 T C -1.602 173.119 174.700 0.036 0.000 1.052 156 T CA -0.664 61.421 62.100 -0.025 0.000 0.996 156 T CB 1.837 70.590 68.868 -0.191 0.000 1.070 156 T HN 0.271 nan 8.240 nan 0.000 0.465 157 L N 2.862 124.105 121.223 0.033 0.000 2.305 157 L HA 0.626 4.967 4.340 0.002 0.000 0.284 157 L C -0.372 176.548 176.870 0.083 0.000 1.013 157 L CA 0.074 54.983 54.840 0.115 0.000 0.819 157 L CB 1.337 43.517 42.059 0.202 0.000 1.227 157 L HN 0.652 nan 8.230 nan 0.000 0.417 158 T N 3.609 118.187 114.554 0.040 0.000 2.743 158 T HA 0.559 4.910 4.350 0.002 0.000 0.292 158 T C -0.504 174.256 174.700 0.101 0.000 0.972 158 T CA -0.286 61.830 62.100 0.027 0.000 0.967 158 T CB 0.745 69.600 68.868 -0.022 0.000 0.926 158 T HN 0.617 nan 8.240 nan 0.000 0.459 159 S N 1.490 117.300 115.700 0.184 0.000 2.548 159 S HA 0.417 4.888 4.470 0.002 0.000 0.276 159 S C 1.019 175.752 174.600 0.222 0.000 1.129 159 S CA -0.606 57.713 58.200 0.199 0.000 0.931 159 S CB 1.357 64.708 63.200 0.252 0.000 1.068 159 S HN 0.624 nan 8.310 nan 0.000 0.480 160 S N 3.325 119.112 115.700 0.144 0.000 2.603 160 S HA 0.129 4.600 4.470 0.002 0.000 0.220 160 S C 0.701 175.375 174.600 0.123 0.000 0.967 160 S CA 0.056 58.345 58.200 0.148 0.000 0.920 160 S CB -0.314 62.941 63.200 0.093 0.000 0.773 160 S HN 0.700 nan 8.310 nan 0.000 0.529 161 N N 1.448 120.199 118.700 0.086 0.000 2.227 161 N HA 0.203 4.944 4.740 0.002 0.000 0.196 161 N C -0.178 175.310 175.510 -0.036 0.000 1.142 161 N CA 0.051 53.110 53.050 0.015 0.000 0.887 161 N CB 0.090 38.567 38.487 -0.016 0.000 1.022 161 N HN 0.370 nan 8.380 nan 0.000 0.500 162 R N 0.170 120.668 120.500 -0.003 0.000 3.776 162 R HA -0.125 4.216 4.340 0.002 0.000 0.312 162 R C -0.870 175.264 176.300 -0.276 0.000 1.181 162 R CA 0.494 56.542 56.100 -0.088 0.000 0.836 162 R CB -2.184 27.969 30.300 -0.245 0.000 1.324 162 R HN 0.193 nan 8.270 nan 0.000 0.501 163 L N 0.530 121.573 121.223 -0.299 0.000 2.346 163 L HA 0.716 5.057 4.340 0.002 0.000 0.276 163 L C 0.501 177.140 176.870 -0.385 0.000 1.006 163 L CA -1.177 53.490 54.840 -0.289 0.000 0.817 163 L CB 1.996 43.956 42.059 -0.166 0.000 1.272 163 L HN -0.055 nan 8.230 nan 0.000 0.421 164 V N -0.841 118.897 119.914 -0.294 0.000 2.960 164 V HA 1.023 5.145 4.120 0.002 0.000 0.315 164 V C -0.119 176.026 176.094 0.084 0.000 1.087 164 V CA -0.480 61.741 62.300 -0.133 0.000 0.982 164 V CB 1.767 33.518 31.823 -0.120 0.000 1.039 164 V HN 0.752 nan 8.190 nan 0.000 0.437 165 G N 2.374 111.341 108.800 0.279 0.000 2.524 165 G HA2 0.684 4.645 3.960 0.002 0.000 0.310 165 G HA3 0.684 4.645 3.960 0.002 0.000 0.310 165 G C -1.162 174.171 174.900 0.721 0.000 1.279 165 G CA -0.746 44.667 45.100 0.522 0.000 0.974 165 G HN 0.833 nan 8.290 nan 0.000 0.484 166 M N 2.255 122.241 119.600 0.642 0.000 2.267 166 M HA 0.605 5.086 4.480 0.002 0.000 0.289 166 M C -2.247 174.086 176.300 0.056 0.000 1.043 166 M CA -0.950 54.548 55.300 0.330 0.000 0.928 166 M CB 1.813 34.434 32.600 0.036 0.000 1.613 166 M HN 0.527 nan 8.290 nan 0.000 0.450 167 L N 4.958 126.001 121.223 -0.300 0.000 2.410 167 L HA 0.601 4.942 4.340 0.002 0.000 0.270 167 L C -1.340 175.404 176.870 -0.209 0.000 0.983 167 L CA -0.179 54.294 54.840 -0.612 0.000 0.822 167 L CB 1.926 42.974 42.059 -1.686 0.000 1.285 167 L HN 0.686 nan 8.230 nan 0.000 0.409 168 K N 4.939 125.242 120.400 -0.162 0.000 2.234 168 K HA 0.537 4.858 4.320 0.002 0.000 0.277 168 K C -1.773 174.849 176.600 0.036 0.000 1.038 168 K CA -0.420 55.834 56.287 -0.054 0.000 0.888 168 K CB 1.240 33.668 32.500 -0.119 0.000 1.091 168 K HN 0.555 nan 8.250 nan 0.000 0.467 169 Y N -0.138 120.171 120.300 0.015 0.000 2.474 169 Y HA 0.340 4.891 4.550 0.002 0.000 0.326 169 Y C 0.197 176.198 175.900 0.168 0.000 1.160 169 Y CA -0.352 57.733 58.100 -0.026 0.000 1.056 169 Y CB 1.584 39.859 38.460 -0.308 0.000 1.330 169 Y HN 0.740 nan 8.280 nan 0.000 0.447 170 G N 2.847 111.261 108.800 -0.643 0.000 2.249 170 G HA2 0.110 4.071 3.960 0.002 0.000 0.273 170 G HA3 0.110 4.071 3.960 0.002 0.000 0.273 170 G C 1.158 175.909 174.900 -0.248 0.000 1.036 170 G CA 1.195 45.925 45.100 -0.616 0.000 0.824 170 G HN 2.362 nan 8.290 nan 0.000 0.504 171 G N -1.918 106.781 108.800 -0.168 0.000 2.155 171 G HA2 -0.258 3.703 3.960 0.002 0.000 0.257 171 G HA3 -0.258 3.703 3.960 0.002 0.000 0.257 171 G C 0.383 175.193 174.900 -0.150 0.000 0.983 171 G CA 1.342 46.361 45.100 -0.135 0.000 0.676 171 G HN 1.136 nan 8.290 nan 0.000 0.528 172 R N -1.481 118.939 120.500 -0.134 0.000 2.888 172 R HA 0.681 5.022 4.340 0.002 0.000 0.264 172 R C -0.714 175.453 176.300 -0.221 0.000 1.045 172 R CA -0.921 55.026 56.100 -0.254 0.000 0.962 172 R CB 2.062 32.079 30.300 -0.472 0.000 1.210 172 R HN 0.076 nan 8.270 nan 0.000 0.479 173 V N 1.348 121.050 119.914 -0.352 0.000 2.427 173 V HA 0.376 4.497 4.120 0.002 0.000 0.286 173 V C -1.085 174.854 176.094 -0.260 0.000 1.034 173 V CA -0.540 61.625 62.300 -0.225 0.000 0.893 173 V CB 0.950 32.596 31.823 -0.295 0.000 0.982 173 V HN 0.576 nan 8.190 nan 0.000 0.452 174 W N 2.737 123.974 121.300 -0.105 0.000 2.666 174 W HA 0.746 5.406 4.660 0.001 0.000 0.334 174 W C 0.297 176.883 176.519 0.111 0.000 1.051 174 W CA -0.476 56.846 57.345 -0.038 0.000 1.224 174 W CB 1.888 31.285 29.460 -0.104 0.000 1.405 174 W HN 0.667 nan 8.180 nan 0.000 0.513 175 T N -1.581 113.219 114.554 0.409 0.000 2.838 175 T HA 0.712 5.063 4.350 0.002 0.000 0.292 175 T C -1.287 173.621 174.700 0.347 0.000 1.113 175 T CA -0.914 61.479 62.100 0.490 0.000 1.008 175 T CB 1.453 70.547 68.868 0.377 0.000 1.259 175 T HN 0.053 nan 8.240 nan 0.000 0.520 176 F N 1.662 121.798 119.950 0.310 0.000 2.404 176 F HA 0.627 5.156 4.527 0.003 0.000 0.339 176 F C 0.899 176.863 175.800 0.273 0.000 1.105 176 F CA -0.222 57.917 58.000 0.232 0.000 1.087 176 F CB 1.186 40.233 39.000 0.078 0.000 1.143 176 F HN 0.964 nan 8.300 nan 0.000 0.491 177 H N 0.073 119.288 119.070 0.242 0.000 2.941 177 H HA 0.899 5.455 4.556 0.001 0.000 0.344 177 H C 0.183 175.590 175.328 0.131 0.000 1.235 177 H CA -0.942 55.202 56.048 0.160 0.000 1.149 177 H CB 1.805 31.637 29.762 0.117 0.000 1.885 177 H HN 0.878 nan 8.280 nan 0.000 0.558 178 G N 0.137 108.866 108.800 -0.119 0.000 2.466 178 G HA2 -0.152 3.809 3.960 0.002 0.000 0.218 178 G HA3 -0.152 3.809 3.960 0.002 0.000 0.218 178 G C -0.915 173.968 174.900 -0.030 0.000 1.237 178 G CA -0.036 44.965 45.100 -0.164 0.000 0.954 178 G HN 0.973 nan 8.290 nan 0.000 0.580 179 E N 0.133 120.323 120.200 -0.017 0.000 2.256 179 E HA 0.571 4.922 4.350 0.002 0.000 0.268 179 E C 0.612 177.224 176.600 0.020 0.000 0.877 179 E CA -0.044 56.362 56.400 0.009 0.000 0.757 179 E CB 1.255 30.954 29.700 -0.001 0.000 1.183 179 E HN 0.988 nan 8.360 nan 0.000 0.418 180 T N 1.700 116.273 114.554 0.031 0.000 2.932 180 T HA 0.171 4.522 4.350 0.002 0.000 0.312 180 T C -1.617 173.092 174.700 0.015 0.000 1.071 180 T CA -1.032 61.080 62.100 0.020 0.000 1.128 180 T CB 0.933 69.813 68.868 0.021 0.000 0.984 180 T HN 0.359 nan 8.240 nan 0.000 0.549 181 P HA 0.257 nan 4.420 nan 0.000 0.249 181 P C 0.158 177.460 177.300 0.003 0.000 1.583 181 P CA -0.278 62.821 63.100 -0.002 0.000 0.988 181 P CB 0.112 31.808 31.700 -0.008 0.000 1.530 182 R N -0.296 120.213 120.500 0.014 0.000 2.652 182 R HA 0.435 4.776 4.340 0.002 0.000 0.372 182 R C 0.415 176.741 176.300 0.042 0.000 1.104 182 R CA -0.416 55.697 56.100 0.022 0.000 1.072 182 R CB 0.869 31.175 30.300 0.010 0.000 1.367 182 R HN 0.080 nan 8.270 nan 0.000 0.577 183 A N 1.516 124.379 122.820 0.071 0.000 2.462 183 A HA 0.301 4.622 4.320 0.002 0.000 0.243 183 A C 0.642 178.373 177.584 0.245 0.000 1.076 183 A CA 0.242 52.367 52.037 0.146 0.000 0.773 183 A CB 0.318 19.431 19.000 0.189 0.000 1.010 183 A HN 0.308 nan 8.150 nan 0.000 0.493 184 T N -1.133 113.563 114.554 0.238 0.000 2.901 184 T HA 0.725 5.076 4.350 0.002 0.000 0.293 184 T C 0.057 174.827 174.700 0.117 0.000 1.084 184 T CA -0.034 62.173 62.100 0.178 0.000 1.008 184 T CB 1.151 70.099 68.868 0.132 0.000 1.170 184 T HN 1.168 nan 8.240 nan 0.000 0.509 185 T N -0.704 113.791 114.554 -0.098 0.000 2.899 185 T HA 0.632 4.983 4.350 0.002 0.000 0.284 185 T C -0.840 173.958 174.700 0.164 0.000 1.004 185 T CA -0.462 61.577 62.100 -0.102 0.000 1.043 185 T CB 1.093 69.895 68.868 -0.111 0.000 1.013 185 T HN 0.853 nan 8.240 nan 0.000 0.518 186 D N -0.543 119.932 120.400 0.125 0.000 2.661 186 D HA 0.518 5.159 4.640 0.002 0.000 0.228 186 D C -1.069 175.105 176.300 -0.211 0.000 1.210 186 D CA -0.448 53.505 54.000 -0.079 0.000 0.826 186 D CB 2.275 42.770 40.800 -0.509 0.000 1.542 186 D HN 0.819 nan 8.370 nan 0.000 0.447 187 S N 0.479 115.862 115.700 -0.529 0.000 2.607 187 S HA 0.891 5.362 4.470 0.002 0.000 0.303 187 S C -0.906 173.379 174.600 -0.525 0.000 1.086 187 S CA -0.635 57.018 58.200 -0.912 0.000 0.995 187 S CB 1.701 63.855 63.200 -1.743 0.000 1.084 187 S HN 0.256 nan 8.310 nan 0.000 0.507 188 S N 1.706 117.130 115.700 -0.460 0.000 2.538 188 S HA 0.516 4.987 4.470 0.002 0.000 0.288 188 S C -0.802 173.655 174.600 -0.238 0.000 1.108 188 S CA -0.923 57.127 58.200 -0.249 0.000 0.971 188 S CB 1.053 64.236 63.200 -0.027 0.000 1.041 188 S HN 0.727 nan 8.310 nan 0.000 0.483 189 N N 1.727 120.328 118.700 -0.165 0.000 2.513 189 N HA 0.531 5.272 4.740 0.002 0.000 0.274 189 N C -0.176 175.312 175.510 -0.036 0.000 1.189 189 N CA 0.156 53.132 53.050 -0.124 0.000 0.975 189 N CB 1.513 39.944 38.487 -0.093 0.000 1.157 189 N HN 0.638 nan 8.380 nan 0.000 0.465 190 T N -1.741 112.773 114.554 -0.066 0.000 2.942 190 T HA 0.507 4.859 4.350 0.002 0.000 0.327 190 T C -0.020 174.650 174.700 -0.050 0.000 1.360 190 T CA -0.500 61.585 62.100 -0.024 0.000 1.055 190 T CB 0.911 69.716 68.868 -0.105 0.000 1.261 190 T HN 0.359 nan 8.240 nan 0.000 0.485 191 A N 2.030 124.837 122.820 -0.021 0.000 2.169 191 A HA 0.300 4.621 4.320 0.002 0.000 0.212 191 A C 0.745 178.298 177.584 -0.051 0.000 1.153 191 A CA 0.742 52.760 52.037 -0.032 0.000 0.756 191 A CB -0.145 18.849 19.000 -0.010 0.000 0.813 191 A HN 0.685 nan 8.150 nan 0.000 0.471 192 D N -0.782 119.576 120.400 -0.071 0.000 2.517 192 D HA 0.237 4.878 4.640 0.002 0.000 0.263 192 D C 0.460 176.680 176.300 -0.135 0.000 1.233 192 D CA -0.451 53.496 54.000 -0.089 0.000 0.849 192 D CB 0.278 41.033 40.800 -0.076 0.000 1.261 192 D HN -0.012 nan 8.370 nan 0.000 0.516 193 L N 2.709 123.844 121.223 -0.146 0.000 2.093 193 L HA 0.028 4.369 4.340 0.002 0.000 0.208 193 L C 1.417 178.185 176.870 -0.169 0.000 1.085 193 L CA 1.598 56.324 54.840 -0.190 0.000 0.755 193 L CB -0.345 41.614 42.059 -0.167 0.000 0.904 193 L HN 0.203 nan 8.230 nan 0.000 0.435 194 N N 0.013 118.636 118.700 -0.128 0.000 2.244 194 N HA -0.119 4.622 4.740 0.002 0.000 0.183 194 N C 1.105 176.545 175.510 -0.117 0.000 1.016 194 N CA 1.029 54.011 53.050 -0.114 0.000 0.866 194 N CB -0.420 38.017 38.487 -0.084 0.000 0.980 194 N HN 0.415 nan 8.380 nan 0.000 0.430 195 N N 0.473 119.104 118.700 -0.115 0.000 2.322 195 N HA 0.127 4.868 4.740 0.002 0.000 0.194 195 N C -0.145 175.292 175.510 -0.121 0.000 1.126 195 N CA -0.043 52.945 53.050 -0.104 0.000 0.845 195 N CB 0.727 39.161 38.487 -0.088 0.000 0.976 195 N HN 0.269 nan 8.380 nan 0.000 0.475 196 I N 1.087 121.567 120.570 -0.151 0.000 2.505 196 I HA -0.044 4.128 4.170 0.002 0.000 0.287 196 I C 0.636 176.678 176.117 -0.124 0.000 1.104 196 I CA 0.316 61.528 61.300 -0.147 0.000 1.387 196 I CB 0.409 38.276 38.000 -0.223 0.000 1.404 196 I HN -0.107 nan 8.210 nan 0.000 0.528 197 S N 7.729 123.392 115.700 -0.063 0.000 2.501 197 S HA 0.661 5.132 4.470 0.002 0.000 0.301 197 S C -0.706 173.909 174.600 0.025 0.000 1.096 197 S CA -0.715 57.464 58.200 -0.035 0.000 1.063 197 S CB 1.375 64.577 63.200 0.004 0.000 1.042 197 S HN 0.529 nan 8.310 nan 0.000 0.494 198 I N 4.868 125.443 120.570 0.008 0.000 2.466 198 I HA 0.511 4.682 4.170 0.002 0.000 0.289 198 I C -1.383 174.774 176.117 0.067 0.000 1.026 198 I CA -1.175 60.145 61.300 0.033 0.000 1.078 198 I CB 1.297 39.223 38.000 -0.123 0.000 1.249 198 I HN 0.678 nan 8.210 nan 0.000 0.429 199 I N 8.460 129.109 120.570 0.131 0.000 2.297 199 I HA 0.317 4.488 4.170 0.002 0.000 0.291 199 I C -0.368 175.879 176.117 0.218 0.000 1.033 199 I CA -0.311 61.069 61.300 0.134 0.000 1.253 199 I CB 0.772 38.851 38.000 0.131 0.000 1.396 199 I HN 0.377 nan 8.210 nan 0.000 0.476 200 I N 5.998 126.645 120.570 0.128 0.000 2.312 200 I HA 0.187 4.358 4.170 0.002 0.000 0.290 200 I C 1.098 177.346 176.117 0.218 0.000 1.008 200 I CA -0.384 61.000 61.300 0.139 0.000 1.226 200 I CB 0.772 38.680 38.000 -0.153 0.000 1.371 200 I HN 0.626 nan 8.210 nan 0.000 0.468 201 H N 3.181 122.302 119.070 0.086 0.000 2.548 201 H HA 0.201 4.758 4.556 0.002 0.000 0.265 201 H C 0.232 175.609 175.328 0.083 0.000 0.969 201 H CA -0.054 56.040 56.048 0.076 0.000 1.155 201 H CB 0.683 30.483 29.762 0.063 0.000 1.394 201 H HN 0.489 nan 8.280 nan 0.000 0.570 202 S N 0.250 116.083 115.700 0.220 0.000 2.632 202 S HA 0.132 4.603 4.470 0.002 0.000 0.289 202 S C -0.449 174.269 174.600 0.196 0.000 1.115 202 S CA -1.079 57.218 58.200 0.161 0.000 0.889 202 S CB 2.798 66.073 63.200 0.126 0.000 1.116 202 S HN 0.402 nan 8.310 nan 0.000 0.486 203 E N 1.007 121.273 120.200 0.110 0.000 2.404 203 E HA 0.403 4.754 4.350 0.002 0.000 0.261 203 E C -0.809 175.837 176.600 0.076 0.000 1.074 203 E CA -0.208 56.218 56.400 0.044 0.000 0.917 203 E CB 0.283 29.909 29.700 -0.123 0.000 0.965 203 E HN 0.527 nan 8.360 nan 0.000 0.433 204 F N -0.781 119.021 119.950 -0.246 0.000 2.686 204 F HA 0.601 5.129 4.527 0.002 0.000 0.311 204 F C -1.774 173.810 175.800 -0.360 0.000 1.128 204 F CA -1.352 56.515 58.000 -0.221 0.000 0.946 204 F CB 0.980 39.978 39.000 -0.003 0.000 1.336 204 F HN 0.330 nan 8.300 nan 0.000 0.457 205 Y N 1.168 121.599 120.300 0.219 0.000 2.562 205 Y HA 0.759 5.310 4.550 0.002 0.000 0.343 205 Y C -0.427 175.665 175.900 0.319 0.000 1.025 205 Y CA -1.296 56.903 58.100 0.166 0.000 1.082 205 Y CB 2.098 40.597 38.460 0.065 0.000 1.264 205 Y HN 0.491 nan 8.280 nan 0.000 0.478 206 I N 3.443 124.282 120.570 0.449 0.000 2.418 206 I HA 0.444 4.615 4.170 0.002 0.000 0.287 206 I C -1.090 175.270 176.117 0.404 0.000 1.008 206 I CA -0.448 61.093 61.300 0.402 0.000 1.104 206 I CB 1.392 39.535 38.000 0.238 0.000 1.264 206 I HN 0.394 nan 8.210 nan 0.000 0.438 207 I N 7.953 128.795 120.570 0.453 0.000 2.466 207 I HA 0.368 4.539 4.170 0.002 0.000 0.289 207 I C -2.371 173.978 176.117 0.386 0.000 1.026 207 I CA -2.116 59.419 61.300 0.390 0.000 1.078 207 I CB 2.422 40.626 38.000 0.339 0.000 1.249 207 I HN 0.236 nan 8.210 nan 0.000 0.429 208 P HA 0.084 nan 4.420 nan 0.000 0.269 208 P C 0.350 177.631 177.300 -0.032 0.000 1.209 208 P CA -0.248 62.786 63.100 -0.111 0.000 0.776 208 P CB 0.965 32.589 31.700 -0.128 0.000 0.876 209 R N 1.966 122.353 120.500 -0.190 0.000 2.159 209 R HA -0.136 4.205 4.340 0.002 0.000 0.237 209 R C 2.067 178.311 176.300 -0.092 0.000 1.131 209 R CA 2.024 58.057 56.100 -0.111 0.000 0.982 209 R CB -0.455 29.613 30.300 -0.387 0.000 0.868 209 R HN 0.621 nan 8.270 nan 0.000 0.453 210 S N -0.202 115.423 115.700 -0.125 0.000 2.442 210 S HA -0.169 4.302 4.470 0.002 0.000 0.236 210 S C 1.253 175.829 174.600 -0.041 0.000 1.007 210 S CA 0.926 59.073 58.200 -0.088 0.000 0.965 210 S CB 0.010 63.160 63.200 -0.084 0.000 0.773 210 S HN 0.457 nan 8.310 nan 0.000 0.504 211 Q N 0.363 120.161 119.800 -0.003 0.000 2.201 211 Q HA 0.291 4.632 4.340 0.002 0.000 0.236 211 Q C 1.255 177.262 176.000 0.012 0.000 0.857 211 Q CA -0.162 55.647 55.803 0.010 0.000 1.025 211 Q CB 0.282 29.044 28.738 0.040 0.000 1.124 211 Q HN 0.741 nan 8.270 nan 0.000 0.473 212 E N 0.329 120.545 120.200 0.027 0.000 2.209 212 E HA -0.179 4.172 4.350 0.002 0.000 0.196 212 E C 1.219 177.771 176.600 -0.080 0.000 0.993 212 E CA 1.207 57.612 56.400 0.009 0.000 0.819 212 E CB 0.232 29.992 29.700 0.101 0.000 0.745 212 E HN 0.200 nan 8.360 nan 0.000 0.477 213 S N 0.324 115.978 115.700 -0.076 0.000 2.382 213 S HA -0.114 4.357 4.470 0.002 0.000 0.228 213 S C 1.688 176.172 174.600 -0.192 0.000 1.027 213 S CA 0.883 59.019 58.200 -0.107 0.000 0.991 213 S CB -0.051 63.097 63.200 -0.087 0.000 0.823 213 S HN 0.191 nan 8.310 nan 0.000 0.469 214 K N 0.929 121.201 120.400 -0.213 0.000 2.057 214 K HA 0.032 4.353 4.320 0.002 0.000 0.206 214 K C 2.388 178.689 176.600 -0.499 0.000 1.050 214 K CA 0.691 56.738 56.287 -0.400 0.000 0.935 214 K CB -1.331 31.016 32.500 -0.254 0.000 0.715 214 K HN 0.428 nan 8.250 nan 0.000 0.439 215 C N 2.422 121.577 119.300 -0.243 0.000 2.413 215 C HA -0.126 4.335 4.460 0.002 0.000 0.276 215 C C 2.608 177.345 174.990 -0.421 0.000 1.236 215 C CA 1.243 60.112 59.018 -0.248 0.000 1.735 215 C CB -1.055 26.439 27.740 -0.411 0.000 2.031 215 C HN 0.533 nan 8.230 nan 0.000 0.474 216 N N 0.672 119.169 118.700 -0.338 0.000 2.061 216 N HA -0.213 4.528 4.740 0.002 0.000 0.193 216 N C 1.751 177.078 175.510 -0.304 0.000 1.030 216 N CA 2.345 55.230 53.050 -0.276 0.000 0.856 216 N CB -0.597 37.879 38.487 -0.018 0.000 1.023 216 N HN 0.738 nan 8.380 nan 0.000 0.424 217 E N -0.083 119.921 120.200 -0.327 0.000 2.085 217 E HA -0.171 4.180 4.350 0.002 0.000 0.194 217 E C 1.893 178.317 176.600 -0.293 0.000 0.994 217 E CA 1.540 57.742 56.400 -0.330 0.000 0.801 217 E CB -0.554 28.887 29.700 -0.432 0.000 0.743 217 E HN 0.607 nan 8.360 nan 0.000 0.453 218 Y N -0.317 119.848 120.300 -0.224 0.000 2.220 218 Y HA -0.101 4.450 4.550 0.002 0.000 0.291 218 Y C 2.276 178.017 175.900 -0.265 0.000 1.129 218 Y CA 0.349 58.313 58.100 -0.227 0.000 1.161 218 Y CB -0.046 38.270 38.460 -0.239 0.000 0.997 218 Y HN 0.083 nan 8.280 nan 0.000 0.522 219 I N 0.574 120.990 120.570 -0.257 0.000 2.163 219 I HA -0.331 3.840 4.170 0.002 0.000 0.243 219 I C 1.605 177.589 176.117 -0.222 0.000 1.085 219 I CA 1.657 62.730 61.300 -0.379 0.000 1.347 219 I CB -0.839 36.628 38.000 -0.890 0.000 1.044 219 I HN 0.404 nan 8.210 nan 0.000 0.408 220 N N 0.550 119.135 118.700 -0.192 0.000 2.415 220 N HA -0.027 4.714 4.740 0.002 0.000 0.176 220 N C 1.071 176.546 175.510 -0.059 0.000 1.042 220 N CA 0.628 53.618 53.050 -0.101 0.000 0.902 220 N CB 0.146 38.584 38.487 -0.082 0.000 0.986 220 N HN 0.480 nan 8.380 nan 0.000 0.447 221 N N -0.432 118.232 118.700 -0.059 0.000 2.145 221 N HA 0.140 4.882 4.740 0.002 0.000 0.219 221 N C 0.667 176.176 175.510 -0.003 0.000 1.266 221 N CA 0.426 53.459 53.050 -0.028 0.000 0.902 221 N CB 2.380 40.844 38.487 -0.039 0.000 1.078 221 N HN 0.112 nan 8.380 nan 0.000 0.513 222 G N 1.420 110.223 108.800 0.006 0.000 2.710 222 G HA2 -0.182 3.779 3.960 0.002 0.000 0.668 222 G HA3 -0.182 3.779 3.960 0.002 0.000 0.668 222 G C -0.542 174.391 174.900 0.056 0.000 1.320 222 G CA -0.723 44.382 45.100 0.009 0.000 0.860 222 G HN 0.059 nan 8.290 nan 0.000 0.538 223 L N 0.000 121.196 121.223 -0.046 0.000 2.949 223 L HA 0.000 4.341 4.340 0.002 0.000 0.249 223 L CA 0.000 54.754 54.840 -0.143 0.000 0.813 223 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502