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 1su9_1_A DATA FIRST_RESID 39 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGE 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.601 174.600 0.001 0.000 1.055 39 S CA 0.000 58.201 58.200 0.002 0.000 1.107 39 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 40 D N 2.193 122.585 120.400 -0.014 0.000 2.425 40 D HA 0.455 5.095 4.640 0.001 0.000 0.247 40 D C 0.303 176.580 176.300 -0.037 0.000 1.147 40 D CA 0.152 54.143 54.000 -0.016 0.000 0.879 40 D CB 0.496 41.283 40.800 -0.022 0.000 1.179 40 D HN 0.675 nan 8.370 nan 0.000 0.456 41 A N 3.630 126.448 122.820 -0.004 0.000 2.451 41 A HA 0.341 4.662 4.320 0.001 0.000 0.266 41 A C -2.026 175.537 177.584 -0.035 0.000 1.119 41 A CA -1.228 50.810 52.037 0.000 0.000 0.786 41 A CB -0.137 18.949 19.000 0.143 0.000 1.061 41 A HN 0.371 nan 8.150 nan 0.000 0.503 42 P HA -0.049 nan 4.420 nan 0.000 0.261 42 P C 0.034 177.407 177.300 0.122 0.000 1.173 42 P CA 0.324 63.342 63.100 -0.136 0.000 0.760 42 P CB 0.298 31.752 31.700 -0.409 0.000 0.783 43 N N 2.361 121.101 118.700 0.066 0.000 2.503 43 N HA 0.405 5.146 4.740 0.001 0.000 0.267 43 N C -0.822 174.784 175.510 0.159 0.000 1.214 43 N CA -0.337 52.727 53.050 0.023 0.000 0.959 43 N CB 0.303 38.773 38.487 -0.028 0.000 1.142 43 N HN 0.263 nan 8.380 nan 0.000 0.455 44 F N -0.606 119.393 119.950 0.081 0.000 2.693 44 F HA 0.557 5.084 4.527 0.001 0.000 0.309 44 F C -1.925 173.902 175.800 0.046 0.000 1.129 44 F CA -1.008 57.037 58.000 0.075 0.000 0.948 44 F CB 0.668 39.737 39.000 0.114 0.000 1.315 44 F HN 0.013 nan 8.300 nan 0.000 0.447 45 V N 3.404 123.519 119.914 0.334 0.000 2.483 45 V HA 0.709 4.830 4.120 0.001 0.000 0.297 45 V C -0.611 175.644 176.094 0.268 0.000 1.027 45 V CA -0.530 61.896 62.300 0.211 0.000 0.855 45 V CB 1.463 33.346 31.823 0.100 0.000 0.995 45 V HN 0.812 nan 8.190 nan 0.000 0.424 46 L N 3.232 124.615 121.223 0.266 0.000 2.415 46 L HA 0.620 4.961 4.340 0.001 0.000 0.256 46 L C -0.409 176.537 176.870 0.127 0.000 1.010 46 L CA -0.799 54.147 54.840 0.175 0.000 0.826 46 L CB 3.011 45.161 42.059 0.153 0.000 1.405 46 L HN 0.531 nan 8.230 nan 0.000 0.410 47 E N 0.825 121.077 120.200 0.087 0.000 2.266 47 E HA 0.211 4.562 4.350 0.001 0.000 0.277 47 E C -1.236 175.411 176.600 0.078 0.000 1.018 47 E CA -0.734 55.710 56.400 0.074 0.000 0.840 47 E CB 1.427 31.162 29.700 0.057 0.000 1.082 47 E HN 0.501 nan 8.360 nan 0.000 0.395 48 D N 0.334 120.782 120.400 0.079 0.000 2.433 48 D HA -0.054 4.587 4.640 0.001 0.000 0.255 48 D C 0.990 177.339 176.300 0.082 0.000 1.226 48 D CA -0.407 53.644 54.000 0.086 0.000 1.015 48 D CB 0.133 40.983 40.800 0.082 0.000 1.091 48 D HN 0.392 nan 8.370 nan 0.000 0.527 49 T N -3.104 111.506 114.554 0.094 0.000 3.155 49 T HA -0.062 4.288 4.350 0.001 0.000 0.264 49 T C 0.692 175.443 174.700 0.085 0.000 1.160 49 T CA 0.359 62.520 62.100 0.101 0.000 1.075 49 T CB -0.428 68.519 68.868 0.132 0.000 0.921 49 T HN 0.324 nan 8.240 nan 0.000 0.533 50 N N 0.660 119.401 118.700 0.070 0.000 2.205 50 N HA 0.250 4.990 4.740 0.001 0.000 0.201 50 N C 1.458 176.997 175.510 0.047 0.000 1.128 50 N CA 0.670 53.754 53.050 0.057 0.000 0.867 50 N CB 0.784 39.302 38.487 0.052 0.000 0.996 50 N HN 0.636 nan 8.380 nan 0.000 0.503 51 G N 1.199 110.029 108.800 0.050 0.000 2.157 51 G HA2 -0.284 3.676 3.960 0.001 0.000 0.248 51 G HA3 -0.284 3.676 3.960 0.001 0.000 0.248 51 G C 0.133 175.058 174.900 0.043 0.000 0.979 51 G CA 0.032 45.158 45.100 0.043 0.000 0.650 51 G HN 0.366 nan 8.290 nan 0.000 0.529 52 K N 0.635 121.064 120.400 0.047 0.000 2.249 52 K HA 0.445 4.765 4.320 0.001 0.000 0.280 52 K C 0.817 177.447 176.600 0.050 0.000 1.033 52 K CA -0.823 55.491 56.287 0.044 0.000 0.946 52 K CB 0.416 32.943 32.500 0.044 0.000 1.005 52 K HN 0.274 nan 8.250 nan 0.000 0.469 53 R N 5.099 125.625 120.500 0.043 0.000 2.370 53 R HA 0.144 4.484 4.340 0.001 0.000 0.309 53 R C -0.755 175.572 176.300 0.045 0.000 1.059 53 R CA 0.053 56.181 56.100 0.047 0.000 0.981 53 R CB 0.242 30.564 30.300 0.036 0.000 0.972 53 R HN 0.567 nan 8.270 nan 0.000 0.437 54 I N 3.945 124.551 120.570 0.061 0.000 2.418 54 I HA 0.210 4.381 4.170 0.001 0.000 0.287 54 I C -0.450 175.669 176.117 0.004 0.000 1.008 54 I CA -0.565 60.762 61.300 0.044 0.000 1.104 54 I CB 1.951 40.000 38.000 0.081 0.000 1.264 54 I HN 0.648 nan 8.210 nan 0.000 0.438 55 E N 5.079 125.237 120.200 -0.070 0.000 2.158 55 E HA 0.184 4.534 4.350 0.001 0.000 0.271 55 E C 0.439 176.868 176.600 -0.286 0.000 0.911 55 E CA -0.654 55.644 56.400 -0.169 0.000 0.767 55 E CB 1.864 31.507 29.700 -0.094 0.000 1.120 55 E HN 0.566 nan 8.360 nan 0.000 0.405 56 L N 4.284 125.146 121.223 -0.602 0.000 2.013 56 L HA -0.244 4.096 4.340 0.001 0.000 0.212 56 L C 2.093 178.817 176.870 -0.244 0.000 1.073 56 L CA 2.801 57.317 54.840 -0.541 0.000 0.753 56 L CB -0.716 40.855 42.059 -0.814 0.000 0.890 56 L HN 0.724 nan 8.230 nan 0.000 0.432 57 S N -1.838 113.744 115.700 -0.196 0.000 2.440 57 S HA -0.197 4.274 4.470 0.001 0.000 0.238 57 S C 1.625 176.182 174.600 -0.072 0.000 1.010 57 S CA 1.202 59.341 58.200 -0.102 0.000 0.972 57 S CB -0.827 62.326 63.200 -0.078 0.000 0.774 57 S HN 0.545 nan 8.310 nan 0.000 0.501 58 D N 1.402 121.755 120.400 -0.079 0.000 2.348 58 D HA 0.106 4.747 4.640 0.001 0.000 0.216 58 D C 1.281 177.563 176.300 -0.031 0.000 0.970 58 D CA 0.547 54.520 54.000 -0.046 0.000 0.889 58 D CB -0.131 40.645 40.800 -0.039 0.000 0.912 58 D HN 0.460 nan 8.370 nan 0.000 0.524 59 L N 0.171 121.371 121.223 -0.039 0.000 2.628 59 L HA 0.104 4.445 4.340 0.001 0.000 0.229 59 L C 0.837 177.705 176.870 -0.004 0.000 1.137 59 L CA -0.081 54.751 54.840 -0.014 0.000 0.909 59 L CB 0.136 42.188 42.059 -0.011 0.000 1.137 59 L HN -0.281 nan 8.230 nan 0.000 0.470 60 K N 0.505 120.899 120.400 -0.012 0.000 2.469 60 K HA 0.177 4.498 4.320 0.001 0.000 0.274 60 K C 1.169 177.773 176.600 0.006 0.000 0.983 60 K CA 0.941 57.227 56.287 -0.002 0.000 0.974 60 K CB 0.531 33.027 32.500 -0.007 0.000 0.913 60 K HN 0.237 nan 8.250 nan 0.000 0.493 61 G N 1.995 110.802 108.800 0.012 0.000 2.254 61 G HA2 -0.241 3.720 3.960 0.001 0.000 0.225 61 G HA3 -0.241 3.720 3.960 0.001 0.000 0.225 61 G C -0.084 174.829 174.900 0.022 0.000 1.003 61 G CA -0.125 44.983 45.100 0.015 0.000 0.622 61 G HN 0.516 nan 8.290 nan 0.000 0.507 62 K N 0.463 120.879 120.400 0.027 0.000 2.221 62 K HA 0.592 4.913 4.320 0.001 0.000 0.243 62 K C 0.488 177.117 176.600 0.047 0.000 0.968 62 K CA -0.279 56.032 56.287 0.039 0.000 0.846 62 K CB 1.802 34.329 32.500 0.045 0.000 1.141 62 K HN 0.283 nan 8.250 nan 0.000 0.434 63 G N 0.373 109.208 108.800 0.060 0.000 2.415 63 G HA2 0.425 4.386 3.960 0.001 0.000 0.269 63 G HA3 0.425 4.386 3.960 0.001 0.000 0.269 63 G C -0.833 174.117 174.900 0.083 0.000 1.209 63 G CA -0.393 44.746 45.100 0.065 0.000 0.835 63 G HN 0.251 nan 8.290 nan 0.000 0.534 64 V N 2.235 122.200 119.914 0.086 0.000 2.444 64 V HA 0.324 4.445 4.120 0.001 0.000 0.294 64 V C -0.964 175.208 176.094 0.131 0.000 1.022 64 V CA -0.704 61.658 62.300 0.103 0.000 0.850 64 V CB 1.620 33.489 31.823 0.077 0.000 0.992 64 V HN 0.673 nan 8.190 nan 0.000 0.426 65 F N 6.348 126.278 119.950 -0.033 0.000 2.384 65 F HA 0.545 5.072 4.527 0.001 0.000 0.359 65 F C -0.245 175.514 175.800 -0.069 0.000 1.143 65 F CA -0.620 57.342 58.000 -0.064 0.000 1.216 65 F CB 0.815 39.736 39.000 -0.132 0.000 1.512 65 F HN 0.423 nan 8.300 nan 0.000 0.573 66 L N 7.068 128.266 121.223 -0.042 0.000 2.312 66 L HA 0.310 4.650 4.340 0.001 0.000 0.287 66 L C -0.511 176.318 176.870 -0.068 0.000 1.091 66 L CA 0.139 54.959 54.840 -0.033 0.000 0.846 66 L CB 0.013 42.097 42.059 0.040 0.000 1.219 66 L HN 0.551 nan 8.230 nan 0.000 0.439 67 N N 4.897 123.544 118.700 -0.089 0.000 2.417 67 N HA 0.257 4.997 4.740 0.001 0.000 0.274 67 N C -1.471 174.068 175.510 0.049 0.000 0.987 67 N CA -0.410 52.657 53.050 0.028 0.000 0.912 67 N CB 0.758 39.314 38.487 0.115 0.000 1.177 67 N HN 0.305 nan 8.380 nan 0.000 0.490 68 F N 4.315 124.371 119.950 0.177 0.000 2.408 68 F HA 0.517 5.045 4.527 0.001 0.000 0.344 68 F C 0.418 176.352 175.800 0.223 0.000 1.112 68 F CA -0.406 57.683 58.000 0.149 0.000 1.096 68 F CB 0.733 39.772 39.000 0.064 0.000 1.129 68 F HN 0.375 nan 8.300 nan 0.000 0.486 69 W N 1.661 122.974 121.300 0.021 0.000 2.988 69 W HA 0.829 5.490 4.660 0.001 0.000 0.355 69 W C -1.322 174.903 176.519 -0.489 0.000 1.233 69 W CA -1.908 55.313 57.345 -0.206 0.000 1.176 69 W CB 1.309 30.663 29.460 -0.177 0.000 1.477 69 W HN 0.775 nan 8.180 nan 0.000 0.582 70 G N -0.246 108.004 108.800 -0.916 0.000 2.696 70 G HA2 0.429 4.389 3.960 0.001 0.000 0.295 70 G HA3 0.429 4.389 3.960 0.001 0.000 0.295 70 G C 0.314 174.465 174.900 -1.249 0.000 1.398 70 G CA -0.026 43.998 45.100 -1.794 0.000 0.920 70 G HN 0.815 nan 8.290 nan 0.000 0.492 71 T N -2.555 111.455 114.554 -0.907 0.000 3.007 71 T HA -0.132 4.219 4.350 0.001 0.000 0.270 71 T C 1.670 176.245 174.700 -0.208 0.000 1.107 71 T CA 1.803 63.570 62.100 -0.554 0.000 1.118 71 T CB -0.358 68.446 68.868 -0.107 0.000 0.889 71 T HN 0.810 nan 8.240 nan 0.000 0.506 72 W N 0.396 121.644 121.300 -0.087 0.000 3.180 72 W HA 0.494 5.155 4.660 0.001 0.000 0.254 72 W C -0.118 176.385 176.519 -0.027 0.000 1.318 72 W CA -1.622 55.705 57.345 -0.030 0.000 1.608 72 W CB -0.950 28.488 29.460 -0.037 0.000 1.124 72 W HN 0.075 nan 8.180 nan 0.000 0.694 73 C N 3.923 122.989 119.300 -0.389 0.000 2.158 73 C HA 0.178 4.639 4.460 0.001 0.000 0.350 73 C C 1.861 176.773 174.990 -0.131 0.000 1.064 73 C CA -0.674 58.207 59.018 -0.230 0.000 1.507 73 C CB -0.465 27.071 27.740 -0.341 0.000 1.934 73 C HN 0.309 nan 8.230 nan 0.000 0.479 74 E N 2.979 123.158 120.200 -0.035 0.000 2.130 74 E HA -0.176 4.174 4.350 0.001 0.000 0.196 74 E C -0.427 176.118 176.600 -0.091 0.000 0.998 74 E CA 1.662 58.036 56.400 -0.043 0.000 0.806 74 E CB -1.068 28.630 29.700 -0.003 0.000 0.738 74 E HN 0.577 nan 8.360 nan 0.000 0.459 75 P HA -0.082 nan 4.420 nan 0.000 0.221 75 P C 1.064 178.298 177.300 -0.110 0.000 1.145 75 P CA 0.879 63.943 63.100 -0.060 0.000 0.795 75 P CB -0.036 31.658 31.700 -0.010 0.000 0.775 76 C N -0.815 118.374 119.300 -0.185 0.000 2.456 76 C HA -0.016 4.444 4.460 0.001 0.000 0.279 76 C C 2.255 177.049 174.990 -0.325 0.000 1.427 76 C CA 0.613 59.432 59.018 -0.332 0.000 1.778 76 C CB -1.320 26.008 27.740 -0.687 0.000 1.842 76 C HN 0.315 nan 8.230 nan 0.000 0.531 77 K N 0.826 121.004 120.400 -0.369 0.000 2.288 77 K HA -0.126 4.195 4.320 0.001 0.000 0.201 77 K C 2.102 178.460 176.600 -0.404 0.000 1.048 77 K CA 0.911 56.728 56.287 -0.783 0.000 0.956 77 K CB -0.001 31.969 32.500 -0.884 0.000 0.746 77 K HN 0.504 nan 8.250 nan 0.000 0.461 78 K N 1.150 121.377 120.400 -0.289 0.000 2.214 78 K HA -0.019 4.301 4.320 0.001 0.000 0.201 78 K C 1.513 177.791 176.600 -0.536 0.000 1.049 78 K CA 0.578 56.638 56.287 -0.377 0.000 0.978 78 K CB 0.376 32.724 32.500 -0.254 0.000 0.842 78 K HN -0.001 nan 8.250 nan 0.000 0.474 79 E N -0.154 119.941 120.200 -0.176 0.000 2.152 79 E HA -0.115 4.235 4.350 0.001 0.000 0.192 79 E C 1.685 178.436 176.600 0.252 0.000 0.983 79 E CA 0.723 57.172 56.400 0.083 0.000 0.818 79 E CB 0.020 29.846 29.700 0.209 0.000 0.758 79 E HN 0.177 nan 8.360 nan 0.000 0.467 80 F N 0.531 120.460 119.950 -0.036 0.000 2.134 80 F HA -0.047 4.481 4.527 0.001 0.000 0.299 80 F C -0.708 175.167 175.800 0.125 0.000 1.097 80 F CA 0.325 58.380 58.000 0.091 0.000 1.264 80 F CB -1.622 37.439 39.000 0.100 0.000 1.001 80 F HN 0.036 nan 8.300 nan 0.000 0.479 81 P HA -0.164 nan 4.420 nan 0.000 0.217 81 P C 1.468 178.886 177.300 0.196 0.000 1.150 81 P CA 1.435 64.608 63.100 0.121 0.000 0.832 81 P CB -0.192 31.513 31.700 0.008 0.000 0.787 82 Y N -1.176 119.199 120.300 0.124 0.000 2.145 82 Y HA -0.112 4.438 4.550 0.001 0.000 0.286 82 Y C 2.435 178.362 175.900 0.044 0.000 1.145 82 Y CA 0.781 58.930 58.100 0.081 0.000 1.148 82 Y CB -1.615 36.889 38.460 0.072 0.000 0.981 82 Y HN -0.062 nan 8.280 nan 0.000 0.507 83 M N -0.666 119.030 119.600 0.159 0.000 2.117 83 M HA -0.200 4.280 4.480 0.001 0.000 0.262 83 M C 2.465 178.768 176.300 0.004 0.000 1.065 83 M CA 1.842 57.059 55.300 -0.138 0.000 1.114 83 M CB -0.481 31.821 32.600 -0.496 0.000 1.361 83 M HN 0.250 nan 8.290 nan 0.000 0.408 84 A N 0.239 123.198 122.820 0.232 0.000 1.902 84 A HA -0.192 4.129 4.320 0.001 0.000 0.217 84 A C 1.870 179.607 177.584 0.255 0.000 1.181 84 A CA 2.184 54.417 52.037 0.326 0.000 0.623 84 A CB -0.910 18.230 19.000 0.233 0.000 0.818 84 A HN 0.505 nan 8.150 nan 0.000 0.443 85 N N -0.598 118.227 118.700 0.208 0.000 2.120 85 N HA -0.144 4.596 4.740 0.001 0.000 0.188 85 N C 1.870 177.495 175.510 0.191 0.000 1.024 85 N CA 1.568 54.725 53.050 0.178 0.000 0.852 85 N CB -0.183 38.411 38.487 0.177 0.000 1.003 85 N HN 0.368 nan 8.380 nan 0.000 0.424 86 Q N -0.961 118.968 119.800 0.216 0.000 2.172 86 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 86 Q C 1.469 177.697 176.000 0.380 0.000 0.964 86 Q CA 0.712 56.699 55.803 0.307 0.000 0.855 86 Q CB -0.510 28.393 28.738 0.275 0.000 0.918 86 Q HN 0.554 nan 8.270 nan 0.000 0.444 87 Y N 1.995 122.369 120.300 0.123 0.000 2.333 87 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 87 Y C 1.736 177.693 175.900 0.095 0.000 1.144 87 Y CA 1.167 59.325 58.100 0.097 0.000 1.228 87 Y CB 0.093 38.591 38.460 0.063 0.000 0.985 87 Y HN 0.004 nan 8.280 nan 0.000 0.542 88 K N -1.438 119.027 120.400 0.108 0.000 2.209 88 K HA -0.237 4.084 4.320 0.001 0.000 0.204 88 K C 1.697 178.262 176.600 -0.058 0.000 1.048 88 K CA 1.673 57.955 56.287 -0.008 0.000 0.940 88 K CB -0.226 32.304 32.500 0.051 0.000 0.729 88 K HN 0.464 nan 8.250 nan 0.000 0.451 89 H N -0.774 118.222 119.070 -0.122 0.000 2.406 89 H HA 0.083 4.639 4.556 0.001 0.000 0.304 89 H C 1.395 176.512 175.328 -0.352 0.000 1.042 89 H CA 0.927 56.812 56.048 -0.272 0.000 1.360 89 H CB 0.023 29.543 29.762 -0.403 0.000 1.448 89 H HN 0.001 nan 8.280 nan 0.000 0.553 90 F N 1.220 121.054 119.950 -0.193 0.000 2.502 90 F HA 0.066 4.594 4.527 0.001 0.000 0.298 90 F C 2.454 178.108 175.800 -0.242 0.000 1.111 90 F CA 0.859 58.723 58.000 -0.226 0.000 1.445 90 F CB -0.119 38.857 39.000 -0.041 0.000 1.081 90 F HN 0.177 nan 8.300 nan 0.000 0.558 91 K N 0.664 120.910 120.400 -0.256 0.000 2.063 91 K HA -0.184 4.137 4.320 0.001 0.000 0.208 91 K C 2.033 178.504 176.600 -0.216 0.000 1.048 91 K CA 1.733 57.797 56.287 -0.372 0.000 0.928 91 K CB -0.245 31.745 32.500 -0.849 0.000 0.713 91 K HN 0.294 nan 8.250 nan 0.000 0.442 92 S N -0.114 115.432 115.700 -0.256 0.000 2.603 92 S HA 0.038 4.508 4.470 0.001 0.000 0.220 92 S C 1.149 175.639 174.600 -0.183 0.000 0.967 92 S CA 0.076 58.157 58.200 -0.199 0.000 0.920 92 S CB 0.358 63.433 63.200 -0.207 0.000 0.773 92 S HN 0.270 nan 8.310 nan 0.000 0.529 93 Q N 0.513 120.206 119.800 -0.177 0.000 2.247 93 Q HA 0.303 4.643 4.340 0.001 0.000 0.211 93 Q C 1.157 177.157 176.000 0.002 0.000 0.861 93 Q CA 0.572 56.313 55.803 -0.102 0.000 0.949 93 Q CB 0.598 29.273 28.738 -0.104 0.000 1.115 93 Q HN 0.767 nan 8.270 nan 0.000 0.507 94 G N 0.447 109.247 108.800 0.001 0.000 2.132 94 G HA2 -0.210 3.750 3.960 0.001 0.000 0.228 94 G HA3 -0.210 3.750 3.960 0.001 0.000 0.228 94 G C -0.099 174.843 174.900 0.070 0.000 1.000 94 G CA 0.162 45.280 45.100 0.031 0.000 0.693 94 G HN 0.172 nan 8.290 nan 0.000 0.515 95 V N 0.258 120.234 119.914 0.104 0.000 2.435 95 V HA 0.721 4.842 4.120 0.001 0.000 0.290 95 V C 0.123 176.333 176.094 0.194 0.000 1.030 95 V CA -0.619 61.762 62.300 0.135 0.000 0.881 95 V CB 1.822 33.732 31.823 0.144 0.000 0.983 95 V HN 0.421 nan 8.190 nan 0.000 0.445 96 E N 3.991 124.294 120.200 0.173 0.000 2.227 96 E HA 0.630 4.981 4.350 0.001 0.000 0.268 96 E C -1.257 175.410 176.600 0.111 0.000 0.907 96 E CA -0.475 56.047 56.400 0.205 0.000 0.786 96 E CB 1.721 31.504 29.700 0.138 0.000 1.191 96 E HN 0.567 nan 8.360 nan 0.000 0.411 97 I N 3.356 123.909 120.570 -0.029 0.000 2.412 97 I HA 0.384 4.554 4.170 0.001 0.000 0.296 97 I C -0.834 175.231 176.117 -0.087 0.000 0.987 97 I CA -1.104 60.094 61.300 -0.170 0.000 1.180 97 I CB 1.812 39.409 38.000 -0.671 0.000 1.340 97 I HN 0.255 nan 8.210 nan 0.000 0.455 98 V N 6.018 125.920 119.914 -0.021 0.000 2.340 98 V HA 0.411 4.531 4.120 0.001 0.000 0.277 98 V C 0.150 176.236 176.094 -0.013 0.000 1.017 98 V CA -0.585 61.729 62.300 0.024 0.000 0.820 98 V CB 1.390 33.264 31.823 0.085 0.000 1.028 98 V HN 0.808 nan 8.190 nan 0.000 0.436 99 A N 5.104 127.950 122.820 0.043 0.000 2.391 99 A HA 0.644 4.965 4.320 0.001 0.000 0.316 99 A C -0.118 177.651 177.584 0.308 0.000 1.381 99 A CA -0.317 51.806 52.037 0.143 0.000 0.998 99 A CB 0.382 19.434 19.000 0.088 0.000 1.147 99 A HN 0.640 nan 8.150 nan 0.000 0.545 100 V N 4.984 124.901 119.914 0.005 0.000 2.405 100 V HA 0.044 4.165 4.120 0.001 0.000 0.264 100 V C 0.809 176.771 176.094 -0.221 0.000 1.048 100 V CA -0.581 61.589 62.300 -0.216 0.000 0.966 100 V CB 0.270 31.604 31.823 -0.816 0.000 1.015 100 V HN 0.919 nan 8.190 nan 0.000 0.477 101 N N 4.358 122.874 118.700 -0.305 0.000 2.497 101 N HA 0.112 4.852 4.740 0.001 0.000 0.271 101 N C -0.510 174.710 175.510 -0.484 0.000 1.142 101 N CA -0.391 52.121 53.050 -0.896 0.000 0.965 101 N CB 1.766 39.783 38.487 -0.783 0.000 1.077 101 N HN 0.399 nan 8.380 nan 0.000 0.462 102 V N 3.759 123.393 119.914 -0.467 0.000 2.313 102 V HA 0.238 4.359 4.120 0.001 0.000 0.252 102 V C 1.480 177.572 176.094 -0.003 0.000 1.112 102 V CA 0.253 62.486 62.300 -0.111 0.000 0.984 102 V CB -0.070 31.794 31.823 0.068 0.000 1.157 102 V HN 0.995 nan 8.190 nan 0.000 0.493 103 G N 3.857 112.636 108.800 -0.036 0.000 2.166 103 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 103 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 103 G C 0.109 175.009 174.900 -0.000 0.000 0.986 103 G CA 0.486 45.583 45.100 -0.005 0.000 0.683 103 G HN 0.642 nan 8.290 nan 0.000 0.527 104 E N 0.449 120.628 120.200 -0.035 0.000 2.280 104 E HA 0.530 4.881 4.350 0.001 0.000 0.264 104 E C 0.924 177.519 176.600 -0.009 0.000 1.064 104 E CA -0.072 56.322 56.400 -0.010 0.000 0.900 104 E CB 0.963 30.641 29.700 -0.036 0.000 1.123 104 E HN 0.457 nan 8.360 nan 0.000 0.418 105 S N 0.625 116.337 115.700 0.021 0.000 2.584 105 S HA -0.009 4.462 4.470 0.001 0.000 0.270 105 S C 0.989 175.619 174.600 0.050 0.000 1.346 105 S CA -0.360 57.859 58.200 0.032 0.000 1.018 105 S CB 1.270 64.494 63.200 0.039 0.000 0.899 105 S HN 0.675 nan 8.310 nan 0.000 0.542 106 K N 1.321 121.752 120.400 0.052 0.000 2.103 106 K HA -0.077 4.244 4.320 0.001 0.000 0.207 106 K C 1.752 178.422 176.600 0.116 0.000 1.048 106 K CA 1.777 58.111 56.287 0.078 0.000 0.930 106 K CB -0.442 32.092 32.500 0.056 0.000 0.716 106 K HN 0.781 nan 8.250 nan 0.000 0.444 107 I N 0.594 121.215 120.570 0.085 0.000 2.202 107 I HA -0.215 3.955 4.170 0.001 0.000 0.242 107 I C 2.450 178.674 176.117 0.177 0.000 1.091 107 I CA 1.100 62.460 61.300 0.100 0.000 1.368 107 I CB -0.455 37.575 38.000 0.050 0.000 1.058 107 I HN 0.279 nan 8.210 nan 0.000 0.410 108 A N 0.487 123.395 122.820 0.147 0.000 1.933 108 A HA -0.143 4.178 4.320 0.001 0.000 0.218 108 A C 2.430 180.160 177.584 0.244 0.000 1.175 108 A CA 1.710 53.852 52.037 0.175 0.000 0.628 108 A CB -0.884 18.192 19.000 0.127 0.000 0.814 108 A HN 0.253 nan 8.150 nan 0.000 0.444 109 V N -0.126 119.921 119.914 0.222 0.000 2.307 109 V HA -0.240 3.880 4.120 0.001 0.000 0.245 109 V C 2.573 178.895 176.094 0.379 0.000 1.045 109 V CA 2.032 64.522 62.300 0.317 0.000 1.024 109 V CB -0.971 30.987 31.823 0.226 0.000 0.651 109 V HN 0.845 nan 8.190 nan 0.000 0.449 110 H N 0.969 120.158 119.070 0.198 0.000 2.387 110 H HA -0.164 4.392 4.556 0.001 0.000 0.299 110 H C 2.071 177.489 175.328 0.149 0.000 1.099 110 H CA 2.320 58.459 56.048 0.151 0.000 1.315 110 H CB -0.267 29.551 29.762 0.094 0.000 1.380 110 H HN 0.554 nan 8.280 nan 0.000 0.513 111 N N -0.681 118.189 118.700 0.282 0.000 2.120 111 N HA -0.142 4.598 4.740 0.001 0.000 0.188 111 N C 1.794 177.379 175.510 0.126 0.000 1.024 111 N CA 1.021 54.178 53.050 0.178 0.000 0.852 111 N CB -0.214 38.407 38.487 0.223 0.000 1.003 111 N HN 0.174 nan 8.380 nan 0.000 0.424 112 F N 1.551 121.583 119.950 0.138 0.000 2.186 112 F HA 0.008 4.535 4.527 0.001 0.000 0.299 112 F C 2.177 178.062 175.800 0.141 0.000 1.090 112 F CA 1.072 59.199 58.000 0.212 0.000 1.307 112 F CB -0.043 39.152 39.000 0.325 0.000 1.019 112 F HN -0.040 nan 8.300 nan 0.000 0.489 113 M N -0.073 119.690 119.600 0.273 0.000 2.117 113 M HA -0.222 4.259 4.480 0.001 0.000 0.262 113 M C 2.311 178.530 176.300 -0.135 0.000 1.065 113 M CA 1.831 57.169 55.300 0.064 0.000 1.114 113 M CB -0.458 32.134 32.600 -0.013 0.000 1.361 113 M HN 0.028 nan 8.290 nan 0.000 0.408 114 K N -0.073 120.190 120.400 -0.228 0.000 2.057 114 K HA -0.091 4.230 4.320 0.001 0.000 0.206 114 K C 1.918 178.344 176.600 -0.290 0.000 1.050 114 K CA 1.543 57.671 56.287 -0.266 0.000 0.935 114 K CB 0.070 32.387 32.500 -0.305 0.000 0.715 114 K HN 0.148 nan 8.250 nan 0.000 0.439 115 S N -0.198 115.273 115.700 -0.383 0.000 2.402 115 S HA -0.081 4.389 4.470 0.001 0.000 0.229 115 S C 0.439 174.409 174.600 -1.049 0.000 1.021 115 S CA 0.834 58.616 58.200 -0.697 0.000 0.974 115 S CB -0.085 62.616 63.200 -0.832 0.000 0.800 115 S HN 0.332 nan 8.310 nan 0.000 0.484 116 Y N 0.861 120.956 120.300 -0.341 0.000 2.774 116 Y HA 0.417 4.968 4.550 0.001 0.000 0.305 116 Y C 1.291 177.107 175.900 -0.140 0.000 1.067 116 Y CA -0.889 57.042 58.100 -0.280 0.000 1.304 116 Y CB -0.116 38.069 38.460 -0.459 0.000 1.209 116 Y HN 0.206 nan 8.280 nan 0.000 0.543 117 G N 0.771 109.504 108.800 -0.113 0.000 2.390 117 G HA2 -0.281 3.680 3.960 0.001 0.000 0.299 117 G HA3 -0.281 3.680 3.960 0.001 0.000 0.299 117 G C 0.006 174.829 174.900 -0.130 0.000 1.002 117 G CA 0.301 45.346 45.100 -0.092 0.000 0.979 117 G HN 0.212 nan 8.290 nan 0.000 0.513 118 V N 0.802 120.569 119.914 -0.245 0.000 2.637 118 V HA 0.320 4.440 4.120 0.001 0.000 0.296 118 V C 1.008 176.795 176.094 -0.512 0.000 1.046 118 V CA 0.567 62.489 62.300 -0.630 0.000 1.066 118 V CB 1.392 32.746 31.823 -0.782 0.000 0.968 118 V HN 0.752 nan 8.190 nan 0.000 0.483 119 N N 2.926 121.294 118.700 -0.553 0.000 2.232 119 N HA 0.139 4.880 4.740 0.001 0.000 0.240 119 N C -0.684 174.779 175.510 -0.077 0.000 1.307 119 N CA -0.366 52.579 53.050 -0.175 0.000 0.859 119 N CB 0.323 38.838 38.487 0.048 0.000 1.260 119 N HN 0.459 nan 8.380 nan 0.000 0.501 120 F N -1.189 118.629 119.950 -0.220 0.000 2.618 120 F HA 0.877 5.405 4.527 0.001 0.000 0.332 120 F C -2.790 172.852 175.800 -0.262 0.000 1.061 120 F CA -3.045 54.684 58.000 -0.451 0.000 0.974 120 F CB -0.177 38.254 39.000 -0.948 0.000 1.310 120 F HN -0.330 nan 8.300 nan 0.000 0.491 121 P HA 0.262 nan 4.420 nan 0.000 0.267 121 P C -1.089 176.302 177.300 0.151 0.000 1.205 121 P CA -0.079 63.074 63.100 0.087 0.000 0.765 121 P CB 1.058 32.806 31.700 0.081 0.000 0.828 122 V N 4.505 124.496 119.914 0.129 0.000 2.531 122 V HA 0.408 4.529 4.120 0.001 0.000 0.301 122 V C 0.223 176.422 176.094 0.174 0.000 1.034 122 V CA -0.670 61.757 62.300 0.211 0.000 0.865 122 V CB 2.121 34.096 31.823 0.254 0.000 0.995 122 V HN 0.396 nan 8.190 nan 0.000 0.424 123 V N 3.264 123.273 119.914 0.159 0.000 2.919 123 V HA 0.702 4.823 4.120 0.001 0.000 0.316 123 V C -0.598 175.523 176.094 0.045 0.000 1.077 123 V CA -1.013 61.343 62.300 0.095 0.000 0.977 123 V CB 2.099 33.973 31.823 0.085 0.000 1.039 123 V HN 0.634 nan 8.190 nan 0.000 0.441 124 L N 1.951 123.188 121.223 0.023 0.000 2.277 124 L HA 0.464 4.805 4.340 0.001 0.000 0.284 124 L C -0.371 176.474 176.870 -0.041 0.000 1.028 124 L CA -0.230 54.600 54.840 -0.017 0.000 0.835 124 L CB 1.031 43.096 42.059 0.010 0.000 1.215 124 L HN 0.744 nan 8.230 nan 0.000 0.425 125 D N 1.750 122.099 120.400 -0.086 0.000 2.713 125 D HA 0.000 4.641 4.640 0.001 0.000 0.229 125 D C 1.650 177.926 176.300 -0.040 0.000 1.136 125 D CA -0.050 53.906 54.000 -0.073 0.000 1.010 125 D CB 0.657 41.404 40.800 -0.087 0.000 1.084 125 D HN 0.645 nan 8.370 nan 0.000 0.495 126 T N -0.340 114.200 114.554 -0.023 0.000 2.685 126 T HA -0.309 4.042 4.350 0.001 0.000 0.268 126 T C 1.029 175.725 174.700 -0.007 0.000 1.034 126 T CA 1.728 63.821 62.100 -0.012 0.000 1.149 126 T CB -0.178 68.690 68.868 0.000 0.000 0.860 126 T HN 0.355 nan 8.240 nan 0.000 0.449 127 D N 0.074 120.472 120.400 -0.003 0.000 2.402 127 D HA 0.203 4.843 4.640 0.001 0.000 0.216 127 D C 0.826 177.127 176.300 0.001 0.000 1.128 127 D CA -0.542 53.458 54.000 -0.000 0.000 0.833 127 D CB -0.441 40.361 40.800 0.003 0.000 0.971 127 D HN 0.544 nan 8.370 nan 0.000 0.503 128 R N -0.503 119.999 120.500 0.003 0.000 3.953 128 R HA -0.251 4.089 4.340 0.001 0.000 0.340 128 R C 1.028 177.337 176.300 0.015 0.000 1.195 128 R CA 1.160 57.269 56.100 0.014 0.000 0.929 128 R CB -2.178 28.130 30.300 0.013 0.000 1.402 128 R HN 0.333 nan 8.270 nan 0.000 0.540 129 Q N 0.030 119.839 119.800 0.015 0.000 2.172 129 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 129 Q C 1.889 177.914 176.000 0.042 0.000 0.964 129 Q CA 1.629 57.447 55.803 0.024 0.000 0.855 129 Q CB 0.226 28.980 28.738 0.027 0.000 0.918 129 Q HN 0.325 nan 8.270 nan 0.000 0.444 130 V N 0.924 120.859 119.914 0.035 0.000 2.379 130 V HA -0.221 3.899 4.120 0.001 0.000 0.245 130 V C 2.145 178.318 176.094 0.132 0.000 1.044 130 V CA 1.177 63.517 62.300 0.065 0.000 1.036 130 V CB -0.458 31.266 31.823 -0.164 0.000 0.664 130 V HN 0.310 nan 8.190 nan 0.000 0.453 131 L N 0.533 121.810 121.223 0.090 0.000 2.012 131 L HA -0.218 4.123 4.340 0.001 0.000 0.210 131 L C 2.143 178.962 176.870 -0.084 0.000 1.073 131 L CA 2.267 57.060 54.840 -0.079 0.000 0.748 131 L CB -0.793 41.266 42.059 -0.000 0.000 0.891 131 L HN 0.281 nan 8.230 nan 0.000 0.431 132 D N 0.055 120.445 120.400 -0.016 0.000 2.144 132 D HA -0.163 4.478 4.640 0.001 0.000 0.199 132 D C 2.214 178.507 176.300 -0.010 0.000 0.984 132 D CA 1.495 55.486 54.000 -0.016 0.000 0.834 132 D CB -0.245 40.552 40.800 -0.005 0.000 0.955 132 D HN 0.563 nan 8.370 nan 0.000 0.465 133 A N -0.054 122.781 122.820 0.025 0.000 1.933 133 A HA -0.185 4.135 4.320 0.001 0.000 0.218 133 A C 1.702 179.233 177.584 -0.087 0.000 1.175 133 A CA 0.993 53.030 52.037 0.001 0.000 0.628 133 A CB -0.818 18.223 19.000 0.067 0.000 0.814 133 A HN 0.240 nan 8.150 nan 0.000 0.444 134 Y N -0.787 119.394 120.300 -0.198 0.000 2.529 134 Y HA 0.138 4.689 4.550 0.001 0.000 0.290 134 Y C 0.666 176.458 175.900 -0.178 0.000 1.177 134 Y CA 0.188 58.106 58.100 -0.304 0.000 1.305 134 Y CB -0.077 37.992 38.460 -0.651 0.000 1.047 134 Y HN 0.518 nan 8.280 nan 0.000 0.522 135 D N -0.098 120.284 120.400 -0.031 0.000 2.689 135 D HA -0.170 4.471 4.640 0.001 0.000 0.237 135 D C -1.038 175.265 176.300 0.006 0.000 1.148 135 D CA 0.272 54.262 54.000 -0.016 0.000 0.656 135 D CB -1.080 39.714 40.800 -0.010 0.000 1.050 135 D HN -0.030 nan 8.370 nan 0.000 0.426 136 V N 1.049 120.931 119.914 -0.054 0.000 2.461 136 V HA 0.413 4.534 4.120 0.001 0.000 0.275 136 V C 1.348 177.418 176.094 -0.039 0.000 1.047 136 V CA 0.331 62.593 62.300 -0.063 0.000 0.955 136 V CB 1.686 33.343 31.823 -0.276 0.000 0.988 136 V HN 0.289 nan 8.190 nan 0.000 0.471 137 S N 4.055 119.748 115.700 -0.012 0.000 2.877 137 S HA 0.248 4.718 4.470 0.001 0.000 0.230 137 S C -1.842 172.774 174.600 0.027 0.000 0.999 137 S CA 0.053 58.256 58.200 0.005 0.000 0.866 137 S CB -0.348 62.852 63.200 0.001 0.000 0.819 137 S HN 0.688 nan 8.310 nan 0.000 0.607 138 P HA 0.450 nan 4.420 nan 0.000 0.280 138 P C -1.313 176.020 177.300 0.055 0.000 1.244 138 P CA 0.066 63.188 63.100 0.037 0.000 0.784 138 P CB 0.569 32.277 31.700 0.013 0.000 0.913 139 L N 4.698 125.977 121.223 0.093 0.000 2.365 139 L HA 0.537 4.877 4.340 0.001 0.000 0.273 139 L C -2.065 174.840 176.870 0.058 0.000 1.000 139 L CA -2.030 52.867 54.840 0.094 0.000 0.819 139 L CB 2.263 44.402 42.059 0.133 0.000 1.284 139 L HN 0.305 nan 8.230 nan 0.000 0.418 140 P HA 0.328 nan 4.420 nan 0.000 0.279 140 P C -0.965 176.381 177.300 0.076 0.000 1.252 140 P CA -0.312 62.848 63.100 0.100 0.000 0.811 140 P CB 1.677 33.454 31.700 0.128 0.000 1.035 141 T N 0.592 115.210 114.554 0.105 0.000 2.886 141 T HA 0.449 4.800 4.350 0.001 0.000 0.292 141 T C -0.744 173.954 174.700 -0.003 0.000 1.012 141 T CA -0.242 61.844 62.100 -0.024 0.000 0.982 141 T CB 1.289 70.105 68.868 -0.086 0.000 1.018 141 T HN 0.308 nan 8.240 nan 0.000 0.451 142 T N 3.109 117.517 114.554 -0.242 0.000 2.824 142 T HA 0.601 4.951 4.350 0.001 0.000 0.282 142 T C -1.009 173.413 174.700 -0.463 0.000 0.993 142 T CA -0.455 61.458 62.100 -0.312 0.000 0.967 142 T CB 0.405 68.927 68.868 -0.577 0.000 0.960 142 T HN 0.325 nan 8.240 nan 0.000 0.441 143 F N 2.747 122.601 119.950 -0.160 0.000 2.411 143 F HA 0.472 5.000 4.527 0.001 0.000 0.352 143 F C 0.158 175.851 175.800 -0.178 0.000 1.123 143 F CA -1.119 56.829 58.000 -0.087 0.000 1.044 143 F CB 0.836 39.907 39.000 0.117 0.000 1.135 143 F HN 0.241 nan 8.300 nan 0.000 0.461 144 L N 5.675 126.851 121.223 -0.079 0.000 2.261 144 L HA 0.444 4.784 4.340 0.001 0.000 0.289 144 L C -0.373 176.514 176.870 0.029 0.000 1.059 144 L CA -0.213 54.573 54.840 -0.090 0.000 0.816 144 L CB 0.447 42.405 42.059 -0.167 0.000 1.191 144 L HN 0.528 nan 8.230 nan 0.000 0.431 145 I N 3.920 124.527 120.570 0.063 0.000 2.354 145 I HA 0.223 4.394 4.170 0.001 0.000 0.292 145 I C 0.400 176.552 176.117 0.057 0.000 0.989 145 I CA -0.439 60.908 61.300 0.079 0.000 1.188 145 I CB 1.446 39.507 38.000 0.101 0.000 1.342 145 I HN 0.701 nan 8.210 nan 0.000 0.457 146 N N 6.049 124.778 118.700 0.048 0.000 2.379 146 N HA 0.280 5.020 4.740 0.001 0.000 0.260 146 N C -2.242 173.290 175.510 0.037 0.000 1.254 146 N CA -1.483 51.591 53.050 0.041 0.000 0.958 146 N CB 0.703 39.210 38.487 0.034 0.000 1.208 146 N HN 0.199 nan 8.380 nan 0.000 0.532 147 P HA -0.112 nan 4.420 nan 0.000 0.221 147 P C 0.313 177.626 177.300 0.021 0.000 1.145 147 P CA 1.262 64.379 63.100 0.028 0.000 0.795 147 P CB 0.110 31.826 31.700 0.027 0.000 0.775 148 E N -1.592 118.621 120.200 0.021 0.000 2.427 148 E HA 0.148 4.499 4.350 0.001 0.000 0.196 148 E C 1.531 178.140 176.600 0.015 0.000 1.028 148 E CA 0.850 57.260 56.400 0.016 0.000 0.864 148 E CB -0.827 28.883 29.700 0.016 0.000 0.813 148 E HN 0.164 nan 8.360 nan 0.000 0.514 149 G N 0.349 109.162 108.800 0.021 0.000 2.131 149 G HA2 -0.232 3.729 3.960 0.001 0.000 0.223 149 G HA3 -0.232 3.729 3.960 0.001 0.000 0.223 149 G C -0.027 174.892 174.900 0.031 0.000 0.990 149 G CA -0.048 45.065 45.100 0.022 0.000 0.671 149 G HN 0.023 nan 8.290 nan 0.000 0.521 150 K N 0.321 120.741 120.400 0.034 0.000 2.123 150 K HA 0.619 4.939 4.320 0.001 0.000 0.259 150 K C 0.364 176.999 176.600 0.059 0.000 0.960 150 K CA -0.797 55.513 56.287 0.038 0.000 0.872 150 K CB 2.380 34.896 32.500 0.027 0.000 1.079 150 K HN 0.073 nan 8.250 nan 0.000 0.440 151 V N 3.151 123.111 119.914 0.077 0.000 2.470 151 V HA -0.007 4.113 4.120 0.001 0.000 0.276 151 V C 1.416 177.551 176.094 0.068 0.000 1.040 151 V CA -0.104 62.264 62.300 0.114 0.000 1.008 151 V CB 0.867 32.802 31.823 0.187 0.000 0.990 151 V HN 0.673 nan 8.190 nan 0.000 0.477 152 V N 2.009 121.949 119.914 0.044 0.000 3.565 152 V HA 0.447 4.567 4.120 0.001 0.000 0.260 152 V C 0.459 176.545 176.094 -0.013 0.000 1.231 152 V CA 0.517 62.827 62.300 0.017 0.000 1.100 152 V CB -0.303 31.529 31.823 0.015 0.000 0.807 152 V HN 0.777 nan 8.190 nan 0.000 0.454 153 K N -0.281 120.095 120.400 -0.040 0.000 2.598 153 K HA 0.624 4.945 4.320 0.001 0.000 0.271 153 K C -2.172 174.318 176.600 -0.183 0.000 0.947 153 K CA -0.521 55.698 56.287 -0.114 0.000 0.854 153 K CB 2.828 35.224 32.500 -0.175 0.000 1.401 153 K HN -0.050 nan 8.250 nan 0.000 0.415 154 V N 3.160 122.932 119.914 -0.237 0.000 2.444 154 V HA 0.495 4.616 4.120 0.001 0.000 0.294 154 V C -0.758 175.106 176.094 -0.384 0.000 1.022 154 V CA -0.828 61.229 62.300 -0.406 0.000 0.850 154 V CB 1.583 33.172 31.823 -0.390 0.000 0.992 154 V HN 0.496 nan 8.190 nan 0.000 0.426 155 V N 3.733 123.375 119.914 -0.455 0.000 2.495 155 V HA 0.748 4.868 4.120 0.001 0.000 0.298 155 V C 0.043 175.998 176.094 -0.232 0.000 1.031 155 V CA -0.188 61.913 62.300 -0.331 0.000 0.871 155 V CB 2.042 33.606 31.823 -0.431 0.000 0.988 155 V HN 0.938 nan 8.190 nan 0.000 0.432 156 T N 2.346 116.825 114.554 -0.125 0.000 2.883 156 T HA 0.803 5.154 4.350 0.001 0.000 0.296 156 T C -0.212 174.484 174.700 -0.006 0.000 1.117 156 T CA 0.650 62.710 62.100 -0.067 0.000 1.006 156 T CB 1.548 70.371 68.868 -0.075 0.000 1.191 156 T HN 1.952 nan 8.240 nan 0.000 0.508 157 G N 1.388 110.199 108.800 0.018 0.000 2.756 157 G HA2 -0.099 3.861 3.960 0.001 0.000 0.678 157 G HA3 -0.099 3.861 3.960 0.001 0.000 0.678 157 G C -0.278 174.663 174.900 0.067 0.000 1.349 157 G CA -0.403 44.720 45.100 0.039 0.000 0.847 157 G HN 1.018 nan 8.290 nan 0.000 0.548 158 T N 1.442 116.039 114.554 0.071 0.000 2.905 158 T HA 0.376 4.726 4.350 0.001 0.000 0.299 158 T C 0.843 175.615 174.700 0.120 0.000 1.024 158 T CA 0.785 62.940 62.100 0.093 0.000 1.151 158 T CB 0.092 69.007 68.868 0.079 0.000 0.987 158 T HN 0.520 nan 8.240 nan 0.000 0.535 159 M N 3.559 123.255 119.600 0.160 0.000 2.181 159 M HA 0.263 4.744 4.480 0.001 0.000 0.323 159 M C 0.717 177.114 176.300 0.161 0.000 1.004 159 M CA -0.869 54.538 55.300 0.178 0.000 0.941 159 M CB 1.888 34.648 32.600 0.268 0.000 1.579 159 M HN 0.738 nan 8.290 nan 0.000 0.427 160 T N -2.004 112.577 114.554 0.045 0.000 2.816 160 T HA 0.200 4.551 4.350 0.001 0.000 0.282 160 T C 0.906 175.476 174.700 -0.217 0.000 0.993 160 T CA -0.589 61.472 62.100 -0.065 0.000 0.994 160 T CB 1.416 70.222 68.868 -0.104 0.000 1.025 160 T HN 0.805 nan 8.240 nan 0.000 0.529 161 E N -0.082 119.752 120.200 -0.610 0.000 2.150 161 E HA -0.146 4.205 4.350 0.001 0.000 0.193 161 E C 2.169 178.634 176.600 -0.224 0.000 0.985 161 E CA 1.059 57.134 56.400 -0.542 0.000 0.814 161 E CB -0.230 28.987 29.700 -0.805 0.000 0.752 161 E HN 0.684 nan 8.360 nan 0.000 0.466 162 S N -0.227 115.340 115.700 -0.222 0.000 2.368 162 S HA -0.165 4.306 4.470 0.001 0.000 0.225 162 S C 1.961 176.476 174.600 -0.142 0.000 1.030 162 S CA 1.328 59.435 58.200 -0.155 0.000 0.999 162 S CB -0.113 62.992 63.200 -0.159 0.000 0.844 162 S HN 0.278 nan 8.310 nan 0.000 0.459 163 M N 0.506 119.972 119.600 -0.223 0.000 2.086 163 M HA -0.019 4.462 4.480 0.001 0.000 0.261 163 M C 2.068 178.020 176.300 -0.580 0.000 1.067 163 M CA 1.515 56.533 55.300 -0.471 0.000 1.116 163 M CB -0.499 31.860 32.600 -0.401 0.000 1.348 163 M HN 0.334 nan 8.290 nan 0.000 0.407 164 I N -0.791 119.668 120.570 -0.184 0.000 2.208 164 I HA -0.358 3.812 4.170 0.001 0.000 0.245 164 I C 2.745 178.837 176.117 -0.042 0.000 1.097 164 I CA 1.332 62.653 61.300 0.036 0.000 1.363 164 I CB -0.791 37.251 38.000 0.069 0.000 1.051 164 I HN 0.430 nan 8.210 nan 0.000 0.413 165 H N 1.439 120.441 119.070 -0.113 0.000 2.319 165 H HA -0.205 4.352 4.556 0.001 0.000 0.299 165 H C 1.560 176.832 175.328 -0.092 0.000 1.092 165 H CA 2.182 58.215 56.048 -0.024 0.000 1.302 165 H CB -0.095 29.703 29.762 0.061 0.000 1.373 165 H HN 0.303 nan 8.280 nan 0.000 0.497 166 D N 0.054 120.466 120.400 0.020 0.000 2.144 166 D HA -0.131 4.510 4.640 0.001 0.000 0.200 166 D C 2.136 178.417 176.300 -0.031 0.000 0.978 166 D CA 0.750 54.740 54.000 -0.017 0.000 0.833 166 D CB -0.523 40.252 40.800 -0.041 0.000 0.961 166 D HN 0.434 nan 8.370 nan 0.000 0.470 167 Y N 0.493 120.772 120.300 -0.034 0.000 2.242 167 Y HA -0.006 4.545 4.550 0.001 0.000 0.291 167 Y C 2.438 178.279 175.900 -0.099 0.000 1.137 167 Y CA 0.461 58.555 58.100 -0.011 0.000 1.181 167 Y CB -0.677 37.851 38.460 0.113 0.000 0.989 167 Y HN -0.012 nan 8.280 nan 0.000 0.527 168 M N -0.737 118.752 119.600 -0.186 0.000 2.254 168 M HA -0.177 4.304 4.480 0.001 0.000 0.265 168 M C 1.772 177.732 176.300 -0.566 0.000 1.066 168 M CA 1.069 56.026 55.300 -0.571 0.000 1.123 168 M CB -0.297 31.454 32.600 -1.415 0.000 1.388 168 M HN 0.129 nan 8.290 nan 0.000 0.425 169 N N 0.849 119.275 118.700 -0.457 0.000 2.244 169 N HA -0.103 4.638 4.740 0.001 0.000 0.183 169 N C 1.608 177.124 175.510 0.011 0.000 1.016 169 N CA 0.922 53.934 53.050 -0.062 0.000 0.866 169 N CB -0.192 38.304 38.487 0.014 0.000 0.980 169 N HN 0.227 nan 8.380 nan 0.000 0.430 170 L N 1.518 122.747 121.223 0.010 0.000 2.083 170 L HA -0.015 4.326 4.340 0.001 0.000 0.209 170 L C 1.747 178.642 176.870 0.041 0.000 1.083 170 L CA 1.479 56.350 54.840 0.050 0.000 0.752 170 L CB -0.407 41.705 42.059 0.088 0.000 0.899 170 L HN 0.264 nan 8.230 nan 0.000 0.433 171 I N -2.398 118.189 120.570 0.029 0.000 3.956 171 I HA 0.134 4.305 4.170 0.001 0.000 0.333 171 I C 0.642 176.786 176.117 0.045 0.000 1.302 171 I CA -0.515 60.807 61.300 0.038 0.000 1.122 171 I CB -0.601 37.426 38.000 0.045 0.000 1.013 171 I HN 0.129 nan 8.210 nan 0.000 0.405 172 K N 3.015 123.446 120.400 0.053 0.000 2.382 172 K HA 0.250 4.570 4.320 0.001 0.000 0.275 172 K C -1.624 175.016 176.600 0.067 0.000 1.009 172 K CA -0.951 55.386 56.287 0.084 0.000 0.970 172 K CB 0.235 32.829 32.500 0.156 0.000 0.934 172 K HN -0.023 nan 8.250 nan 0.000 0.479 173 P HA -0.020 nan 4.420 nan 0.000 0.225 173 P C 0.125 177.447 177.300 0.036 0.000 1.156 173 P CA 0.713 63.838 63.100 0.041 0.000 0.787 173 P CB 0.357 32.077 31.700 0.034 0.000 0.802 174 G N -1.693 107.131 108.800 0.040 0.000 2.606 174 G HA2 0.457 4.418 3.960 0.001 0.000 0.300 174 G HA3 0.457 4.418 3.960 0.001 0.000 0.300 174 G C -1.497 173.423 174.900 0.033 0.000 1.360 174 G CA -0.524 44.594 45.100 0.031 0.000 0.783 174 G HN 0.052 nan 8.290 nan 0.000 0.484 175 E N 0.000 120.215 120.200 0.024 0.000 2.725 175 E HA 0.000 4.351 4.350 0.001 0.000 0.291 175 E CA 0.000 56.413 56.400 0.022 0.000 0.976 175 E CB 0.000 29.704 29.700 0.006 0.000 0.812 175 E HN 0.000 nan 8.360 nan 0.000 0.440