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 1xbr_1_A DATA FIRST_RESID 39 DATA SEQUENCE ELKVSLEERD LWTRFKELTN EMIVTKNGRR MFPVLKVSMS GLDPNAMYTV DATA SEQUENCE LLDFVAADNH RWKYVNGEWV PGGKPEPQAP SCVYIHPDSP NFGAHWMKDP DATA SEQUENCE VSFSKVKLTN KMNGGGQIML NSLHKYEPRI HIVRVGGTQR MITSHSFPET DATA SEQUENCE QFIAVTAYQN EEITALKIKH NPFAKAFLDA KERN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.603 176.600 0.005 0.000 1.382 39 E CA 0.000 56.407 56.400 0.011 0.000 0.976 39 E CB 0.000 29.711 29.700 0.018 0.000 0.812 40 L N 1.809 123.032 121.223 -0.000 0.000 3.796 40 L HA -0.221 4.119 4.340 -0.000 0.000 0.509 40 L C -0.967 175.895 176.870 -0.014 0.000 1.012 40 L CA 1.381 56.211 54.840 -0.017 0.000 0.810 40 L CB -0.735 41.315 42.059 -0.014 0.000 0.970 40 L HN 0.272 nan 8.230 nan 0.000 0.703 41 K N 1.827 122.213 120.400 -0.024 0.000 2.345 41 K HA 0.764 5.084 4.320 -0.000 0.000 0.255 41 K C -1.155 175.410 176.600 -0.058 0.000 0.934 41 K CA -0.538 55.735 56.287 -0.024 0.000 0.801 41 K CB 1.933 34.428 32.500 -0.008 0.000 1.137 41 K HN 0.097 nan 8.250 nan 0.000 0.424 42 V N 2.711 122.555 119.914 -0.117 0.000 2.407 42 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 42 V C -0.675 175.338 176.094 -0.135 0.000 1.018 42 V CA -0.716 61.492 62.300 -0.153 0.000 0.842 42 V CB 1.617 33.310 31.823 -0.216 0.000 0.996 42 V HN 0.754 nan 8.190 nan 0.000 0.426 43 S N 4.217 119.908 115.700 -0.016 0.000 2.578 43 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 43 S C -0.637 173.898 174.600 -0.108 0.000 1.091 43 S CA -0.522 57.698 58.200 0.034 0.000 1.032 43 S CB 1.867 65.071 63.200 0.007 0.000 1.064 43 S HN 0.587 nan 8.310 nan 0.000 0.508 44 L N 3.146 124.242 121.223 -0.211 0.000 2.281 44 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 44 L C -0.019 176.740 176.870 -0.187 0.000 1.074 44 L CA 0.123 54.662 54.840 -0.501 0.000 0.817 44 L CB 0.370 42.026 42.059 -0.671 0.000 1.168 44 L HN 0.483 nan 8.230 nan 0.000 0.434 45 E N 3.950 124.073 120.200 -0.129 0.000 2.349 45 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 45 E C -0.061 176.580 176.600 0.068 0.000 1.088 45 E CA -0.160 56.230 56.400 -0.015 0.000 0.899 45 E CB 0.598 30.299 29.700 0.002 0.000 1.044 45 E HN 0.611 nan 8.360 nan 0.000 0.420 46 E N 0.447 120.687 120.200 0.068 0.000 2.360 46 E HA -0.313 4.037 4.350 -0.000 0.000 0.238 46 E C 0.951 177.660 176.600 0.181 0.000 1.186 46 E CA 0.571 57.022 56.400 0.085 0.000 0.719 46 E CB -0.876 28.844 29.700 0.035 0.000 1.236 46 E HN 0.392 nan 8.360 nan 0.000 0.386 47 R N 0.781 121.362 120.500 0.135 0.000 2.105 47 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 47 R C 1.345 177.738 176.300 0.155 0.000 1.135 47 R CA 2.524 58.713 56.100 0.148 0.000 0.967 47 R CB 0.075 30.421 30.300 0.076 0.000 0.861 47 R HN 0.270 nan 8.270 nan 0.000 0.442 48 D N 0.133 120.587 120.400 0.091 0.000 2.097 48 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 48 D C 1.710 178.032 176.300 0.037 0.000 0.989 48 D CA 1.157 55.191 54.000 0.057 0.000 0.827 48 D CB -0.194 40.621 40.800 0.025 0.000 0.966 48 D HN 0.135 nan 8.370 nan 0.000 0.456 49 L N -0.577 120.637 121.223 -0.015 0.000 2.046 49 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 49 L C 1.679 178.582 176.870 0.054 0.000 1.077 49 L CA 1.587 56.359 54.840 -0.113 0.000 0.747 49 L CB -0.662 41.236 42.059 -0.270 0.000 0.896 49 L HN 0.198 nan 8.230 nan 0.000 0.432 50 W N -0.316 121.022 121.300 0.063 0.000 2.358 50 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 50 W C 2.521 179.120 176.519 0.132 0.000 1.208 50 W CA 1.763 59.172 57.345 0.107 0.000 1.274 50 W CB -0.696 28.767 29.460 0.006 0.000 1.138 50 W HN 0.039 nan 8.180 nan 0.000 0.515 51 T N -0.102 114.638 114.554 0.311 0.000 2.720 51 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 51 T C 1.701 176.488 174.700 0.145 0.000 1.037 51 T CA 1.668 63.885 62.100 0.196 0.000 1.144 51 T CB -0.312 68.633 68.868 0.128 0.000 0.864 51 T HN -0.080 nan 8.240 nan 0.000 0.444 52 R N 0.517 121.066 120.500 0.081 0.000 2.092 52 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 52 R C 1.830 178.112 176.300 -0.031 0.000 1.119 52 R CA 1.267 57.352 56.100 -0.026 0.000 0.970 52 R CB -1.028 29.184 30.300 -0.147 0.000 0.864 52 R HN 0.389 nan 8.270 nan 0.000 0.440 53 F N 0.470 120.446 119.950 0.042 0.000 2.163 53 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 53 F C 2.175 178.040 175.800 0.108 0.000 1.094 53 F CA 1.548 59.582 58.000 0.058 0.000 1.290 53 F CB -0.387 38.628 39.000 0.025 0.000 1.017 53 F HN 0.020 nan 8.300 nan 0.000 0.483 54 K N 1.053 121.652 120.400 0.332 0.000 2.026 54 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 54 K C 1.712 178.404 176.600 0.153 0.000 1.048 54 K CA 1.814 58.238 56.287 0.228 0.000 0.929 54 K CB -0.442 32.178 32.500 0.201 0.000 0.713 54 K HN 0.277 nan 8.250 nan 0.000 0.439 55 E N -0.189 120.087 120.200 0.126 0.000 2.267 55 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 55 E C 1.474 178.131 176.600 0.096 0.000 0.998 55 E CA 1.119 57.573 56.400 0.091 0.000 0.830 55 E CB -0.064 29.674 29.700 0.063 0.000 0.751 55 E HN 0.332 nan 8.360 nan 0.000 0.491 56 L N -0.221 121.069 121.223 0.112 0.000 2.640 56 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 56 L C -0.103 176.882 176.870 0.193 0.000 1.123 56 L CA -0.110 54.809 54.840 0.131 0.000 0.900 56 L CB 0.257 42.371 42.059 0.092 0.000 1.146 56 L HN -0.107 nan 8.230 nan 0.000 0.484 57 T N 0.957 115.614 114.554 0.172 0.000 2.506 57 T HA -0.148 4.202 4.350 -0.000 0.000 0.515 57 T C 0.017 174.813 174.700 0.160 0.000 0.826 57 T CA -0.109 62.069 62.100 0.130 0.000 2.733 57 T CB -1.034 67.937 68.868 0.172 0.000 1.744 57 T HN 0.336 nan 8.240 nan 0.000 0.548 58 N N 2.559 121.371 118.700 0.186 0.000 2.441 58 N HA 0.161 4.901 4.740 -0.000 0.000 0.251 58 N C 0.087 175.696 175.510 0.165 0.000 1.242 58 N CA 0.528 53.727 53.050 0.248 0.000 0.898 58 N CB 0.536 39.199 38.487 0.294 0.000 1.100 58 N HN 0.716 nan 8.380 nan 0.000 0.443 59 E N 1.712 122.024 120.200 0.187 0.000 2.272 59 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 59 E C -0.629 176.062 176.600 0.151 0.000 0.877 59 E CA -0.727 55.786 56.400 0.188 0.000 0.755 59 E CB 1.789 31.681 29.700 0.320 0.000 1.192 59 E HN 0.374 nan 8.360 nan 0.000 0.422 60 M N 2.951 122.565 119.600 0.023 0.000 2.253 60 M HA 0.417 4.897 4.480 -0.000 0.000 0.314 60 M C -0.674 175.541 176.300 -0.142 0.000 1.019 60 M CA -0.956 54.218 55.300 -0.209 0.000 0.932 60 M CB 1.445 33.581 32.600 -0.773 0.000 1.606 60 M HN 0.490 nan 8.290 nan 0.000 0.430 61 I N 4.169 124.626 120.570 -0.189 0.000 2.575 61 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 61 I C 0.228 176.234 176.117 -0.185 0.000 1.085 61 I CA -0.330 60.825 61.300 -0.242 0.000 1.403 61 I CB 0.672 38.472 38.000 -0.334 0.000 1.409 61 I HN 0.476 nan 8.210 nan 0.000 0.557 62 V N 2.388 122.217 119.914 -0.143 0.000 2.638 62 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 62 V C -0.191 175.845 176.094 -0.098 0.000 1.052 62 V CA -0.481 61.745 62.300 -0.123 0.000 0.885 62 V CB 1.418 33.180 31.823 -0.102 0.000 0.999 62 V HN 0.901 nan 8.190 nan 0.000 0.424 63 T N 0.341 114.841 114.554 -0.091 0.000 2.926 63 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 63 T C 0.693 175.362 174.700 -0.053 0.000 1.054 63 T CA -0.228 61.829 62.100 -0.071 0.000 1.015 63 T CB 2.103 70.927 68.868 -0.074 0.000 1.167 63 T HN 0.812 nan 8.240 nan 0.000 0.526 64 K N 0.065 120.442 120.400 -0.040 0.000 2.209 64 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 64 K C 1.253 177.836 176.600 -0.029 0.000 1.048 64 K CA 1.266 57.536 56.287 -0.028 0.000 0.940 64 K CB -0.116 32.372 32.500 -0.020 0.000 0.729 64 K HN 0.521 nan 8.250 nan 0.000 0.451 65 N N -0.273 118.405 118.700 -0.036 0.000 2.254 65 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 65 N C -0.116 175.369 175.510 -0.042 0.000 1.107 65 N CA 0.842 53.871 53.050 -0.034 0.000 0.869 65 N CB 1.343 39.810 38.487 -0.034 0.000 0.983 65 N HN 0.275 nan 8.380 nan 0.000 0.487 66 G N 1.549 110.316 108.800 -0.056 0.000 3.067 66 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 66 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 66 G C -1.100 173.751 174.900 -0.083 0.000 1.119 66 G CA -0.871 44.188 45.100 -0.069 0.000 0.790 66 G HN 0.286 nan 8.290 nan 0.000 0.605 67 R N 0.917 121.355 120.500 -0.104 0.000 2.686 67 R HA 0.722 5.062 4.340 -0.000 0.000 0.286 67 R C 0.712 176.943 176.300 -0.115 0.000 0.969 67 R CA -0.932 55.101 56.100 -0.111 0.000 0.898 67 R CB 1.134 31.358 30.300 -0.126 0.000 1.183 67 R HN 0.698 nan 8.270 nan 0.000 0.456 68 R N 2.816 123.259 120.500 -0.095 0.000 2.577 68 R HA 0.343 4.682 4.340 -0.000 0.000 0.269 68 R C 0.005 176.269 176.300 -0.060 0.000 1.084 68 R CA -0.448 55.611 56.100 -0.069 0.000 1.163 68 R CB 0.760 31.037 30.300 -0.039 0.000 1.100 68 R HN 0.469 nan 8.270 nan 0.000 0.547 69 M N 1.370 120.943 119.600 -0.045 0.000 2.288 69 M HA 0.295 4.775 4.480 -0.000 0.000 0.334 69 M C -0.837 175.464 176.300 0.002 0.000 1.150 69 M CA 0.148 55.403 55.300 -0.075 0.000 1.118 69 M CB 0.709 33.281 32.600 -0.047 0.000 1.501 69 M HN 0.393 nan 8.290 nan 0.000 0.462 70 F N 3.197 123.001 119.950 -0.244 0.000 2.630 70 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 70 F C -2.630 172.733 175.800 -0.728 0.000 1.184 70 F CA -1.863 55.941 58.000 -0.327 0.000 1.011 70 F CB 1.503 40.396 39.000 -0.178 0.000 1.268 70 F HN 0.295 nan 8.300 nan 0.000 0.480 71 P HA 0.166 nan 4.420 nan 0.000 0.271 71 P C -0.946 175.858 177.300 -0.826 0.000 1.244 71 P CA -0.284 61.633 63.100 -1.971 0.000 0.793 71 P CB 0.629 31.139 31.700 -1.983 0.000 0.984 72 V N 1.720 121.370 119.914 -0.440 0.000 2.530 72 V HA 0.034 4.154 4.120 -0.000 0.000 0.282 72 V C 0.548 176.762 176.094 0.201 0.000 1.048 72 V CA -0.330 61.964 62.300 -0.009 0.000 0.997 72 V CB 0.603 32.467 31.823 0.068 0.000 0.987 72 V HN 0.345 nan 8.190 nan 0.000 0.477 73 L N 7.338 128.763 121.223 0.337 0.000 2.456 73 L HA 0.286 4.626 4.340 -0.000 0.000 0.277 73 L C 0.058 177.126 176.870 0.330 0.000 1.124 73 L CA 0.698 55.750 54.840 0.354 0.000 0.880 73 L CB -0.430 41.757 42.059 0.213 0.000 1.192 73 L HN 0.596 nan 8.230 nan 0.000 0.463 74 K N 5.036 125.556 120.400 0.200 0.000 2.397 74 K HA 0.752 5.072 4.320 -0.000 0.000 0.253 74 K C -1.282 175.315 176.600 -0.004 0.000 0.932 74 K CA -0.827 55.533 56.287 0.121 0.000 0.795 74 K CB 2.506 35.059 32.500 0.088 0.000 1.159 74 K HN 0.472 nan 8.250 nan 0.000 0.424 75 V N -1.643 118.272 119.914 0.002 0.000 3.130 75 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 75 V C -0.827 175.248 176.094 -0.032 0.000 1.158 75 V CA -0.710 61.545 62.300 -0.074 0.000 1.029 75 V CB 2.162 33.942 31.823 -0.072 0.000 1.057 75 V HN 0.630 nan 8.190 nan 0.000 0.436 76 S N 4.140 119.815 115.700 -0.041 0.000 2.454 76 S HA 0.829 5.299 4.470 -0.000 0.000 0.306 76 S C -0.358 174.226 174.600 -0.027 0.000 1.100 76 S CA -0.745 57.440 58.200 -0.025 0.000 1.087 76 S CB 1.179 64.366 63.200 -0.021 0.000 1.019 76 S HN 0.924 nan 8.310 nan 0.000 0.480 77 M N 1.609 121.196 119.600 -0.023 0.000 2.535 77 M HA 0.810 5.290 4.480 -0.000 0.000 0.314 77 M C -0.616 175.668 176.300 -0.027 0.000 1.153 77 M CA -0.760 54.516 55.300 -0.041 0.000 0.924 77 M CB 2.037 34.589 32.600 -0.079 0.000 1.710 77 M HN 0.564 nan 8.290 nan 0.000 0.451 78 S N -0.261 115.418 115.700 -0.036 0.000 2.607 78 S HA 0.882 5.352 4.470 -0.000 0.000 0.273 78 S C 0.316 174.901 174.600 -0.026 0.000 1.148 78 S CA -0.113 58.076 58.200 -0.018 0.000 0.833 78 S CB 1.563 64.760 63.200 -0.006 0.000 1.130 78 S HN 1.772 nan 8.310 nan 0.000 0.470 79 G N 0.077 108.874 108.800 -0.005 0.000 2.132 79 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.234 79 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.234 79 G C -0.272 174.630 174.900 0.003 0.000 0.989 79 G CA 0.194 45.296 45.100 0.003 0.000 0.676 79 G HN 0.808 nan 8.290 nan 0.000 0.522 80 L N 0.512 121.728 121.223 -0.011 0.000 2.357 80 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 80 L C 0.424 177.397 176.870 0.171 0.000 1.080 80 L CA -0.969 53.864 54.840 -0.013 0.000 0.803 80 L CB 1.036 42.965 42.059 -0.218 0.000 1.174 80 L HN 0.134 nan 8.230 nan 0.000 0.443 81 D N 3.492 124.097 120.400 0.341 0.000 2.363 81 D HA 0.051 4.691 4.640 -0.000 0.000 0.263 81 D C -1.716 174.781 176.300 0.328 0.000 1.258 81 D CA -1.665 52.501 54.000 0.276 0.000 0.907 81 D CB 1.455 42.399 40.800 0.241 0.000 1.107 81 D HN 0.181 nan 8.370 nan 0.000 0.495 82 P HA -0.123 nan 4.420 nan 0.000 0.218 82 P C 0.454 177.886 177.300 0.220 0.000 1.146 82 P CA 1.044 64.263 63.100 0.199 0.000 0.813 82 P CB 0.240 32.001 31.700 0.102 0.000 0.778 83 N N -1.465 117.344 118.700 0.181 0.000 2.254 83 N HA 0.142 4.882 4.740 -0.000 0.000 0.190 83 N C 0.625 176.299 175.510 0.274 0.000 1.107 83 N CA 0.032 53.175 53.050 0.155 0.000 0.869 83 N CB 0.267 38.782 38.487 0.047 0.000 0.983 83 N HN 0.070 nan 8.380 nan 0.000 0.487 84 A N 1.038 123.994 122.820 0.227 0.000 2.351 84 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 84 A C 0.134 177.681 177.584 -0.061 0.000 1.087 84 A CA -0.279 51.754 52.037 -0.007 0.000 0.798 84 A CB 0.481 19.339 19.000 -0.237 0.000 1.033 84 A HN 0.132 nan 8.150 nan 0.000 0.488 85 M N 1.783 121.234 119.600 -0.249 0.000 2.157 85 M HA 0.579 5.059 4.480 -0.000 0.000 0.354 85 M C -1.727 174.389 176.300 -0.307 0.000 1.170 85 M CA 0.119 55.292 55.300 -0.213 0.000 1.060 85 M CB 0.000 32.478 32.600 -0.204 0.000 1.615 85 M HN 0.538 nan 8.290 nan 0.000 0.460 86 Y N 1.485 121.896 120.300 0.185 0.000 2.545 86 Y HA 0.671 5.221 4.550 -0.000 0.000 0.348 86 Y C -0.104 175.908 175.900 0.187 0.000 1.002 86 Y CA -0.914 57.261 58.100 0.125 0.000 1.039 86 Y CB 2.344 40.797 38.460 -0.012 0.000 1.271 86 Y HN 0.505 nan 8.280 nan 0.000 0.467 87 T N 2.295 116.951 114.554 0.169 0.000 2.812 87 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 87 T C -1.034 173.597 174.700 -0.115 0.000 0.990 87 T CA -0.620 61.543 62.100 0.105 0.000 0.960 87 T CB 1.061 69.983 68.868 0.090 0.000 0.948 87 T HN 0.317 nan 8.240 nan 0.000 0.438 88 V N 5.580 125.342 119.914 -0.254 0.000 2.394 88 V HA 0.547 4.667 4.120 -0.000 0.000 0.282 88 V C -0.217 175.925 176.094 0.079 0.000 1.031 88 V CA -0.634 61.505 62.300 -0.269 0.000 0.881 88 V CB 1.051 32.481 31.823 -0.656 0.000 0.982 88 V HN 0.679 nan 8.190 nan 0.000 0.451 89 L N 5.260 126.561 121.223 0.130 0.000 2.341 89 L HA 0.728 5.068 4.340 -0.000 0.000 0.267 89 L C -0.936 176.030 176.870 0.159 0.000 1.009 89 L CA -0.844 54.114 54.840 0.197 0.000 0.819 89 L CB 2.119 44.288 42.059 0.184 0.000 1.323 89 L HN 0.461 nan 8.230 nan 0.000 0.425 90 L N 2.264 123.564 121.223 0.129 0.000 2.410 90 L HA 0.670 5.010 4.340 -0.000 0.000 0.270 90 L C -1.452 175.338 176.870 -0.132 0.000 0.983 90 L CA 0.041 54.778 54.840 -0.173 0.000 0.822 90 L CB 1.747 43.574 42.059 -0.385 0.000 1.285 90 L HN 0.724 nan 8.230 nan 0.000 0.409 91 D N 2.549 122.766 120.400 -0.304 0.000 2.610 91 D HA 0.447 5.087 4.640 -0.000 0.000 0.271 91 D C -1.411 174.605 176.300 -0.474 0.000 1.174 91 D CA -0.344 53.546 54.000 -0.182 0.000 0.949 91 D CB 1.172 42.020 40.800 0.081 0.000 1.430 91 D HN 0.224 nan 8.370 nan 0.000 0.467 92 F N -0.056 119.902 119.950 0.015 0.000 2.493 92 F HA 0.485 5.012 4.527 -0.000 0.000 0.329 92 F C 0.045 175.907 175.800 0.104 0.000 1.126 92 F CA -1.139 56.875 58.000 0.023 0.000 0.937 92 F CB 2.224 41.189 39.000 -0.059 0.000 1.146 92 F HN 0.161 nan 8.300 nan 0.000 0.442 93 V N 3.357 123.406 119.914 0.225 0.000 2.547 93 V HA 0.795 4.915 4.120 -0.000 0.000 0.299 93 V C -0.099 176.069 176.094 0.123 0.000 1.040 93 V CA -0.811 61.580 62.300 0.152 0.000 0.913 93 V CB 1.523 33.373 31.823 0.045 0.000 0.992 93 V HN 0.910 nan 8.190 nan 0.000 0.449 94 A N 5.087 127.925 122.820 0.030 0.000 2.524 94 A HA 0.511 4.831 4.320 -0.000 0.000 0.250 94 A C 1.363 178.859 177.584 -0.147 0.000 1.078 94 A CA 0.501 52.424 52.037 -0.191 0.000 0.761 94 A CB 0.454 19.353 19.000 -0.169 0.000 1.012 94 A HN 1.673 nan 8.150 nan 0.000 0.500 95 A N 2.526 125.222 122.820 -0.206 0.000 2.067 95 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 95 A C 0.637 178.195 177.584 -0.044 0.000 1.158 95 A CA 1.656 53.620 52.037 -0.123 0.000 0.661 95 A CB -0.508 18.392 19.000 -0.167 0.000 0.801 95 A HN 1.076 nan 8.150 nan 0.000 0.452 96 D N -4.175 116.208 120.400 -0.028 0.000 2.769 96 D HA 0.202 4.842 4.640 -0.000 0.000 0.309 96 D C -0.874 175.414 176.300 -0.021 0.000 1.315 96 D CA -0.309 53.699 54.000 0.013 0.000 0.780 96 D CB -0.142 40.751 40.800 0.155 0.000 1.312 96 D HN -0.025 nan 8.370 nan 0.000 0.437 97 N N -1.337 117.282 118.700 -0.135 0.000 2.380 97 N HA 0.196 4.936 4.740 -0.000 0.000 0.255 97 N C -1.044 174.371 175.510 -0.158 0.000 1.158 97 N CA -0.296 52.675 53.050 -0.132 0.000 0.878 97 N CB -0.518 37.880 38.487 -0.148 0.000 1.138 97 N HN 0.459 nan 8.380 nan 0.000 0.509 98 H N -0.230 118.878 119.070 0.064 0.000 2.529 98 H HA 0.388 4.944 4.556 -0.000 0.000 0.348 98 H C -0.311 174.943 175.328 -0.123 0.000 1.152 98 H CA -1.085 54.904 56.048 -0.100 0.000 1.202 98 H CB 2.134 31.670 29.762 -0.378 0.000 1.562 98 H HN 0.013 nan 8.280 nan 0.000 0.515 99 R N 2.676 123.118 120.500 -0.096 0.000 2.297 99 R HA 0.149 4.489 4.340 -0.000 0.000 0.308 99 R C -1.356 174.832 176.300 -0.187 0.000 1.029 99 R CA -0.591 55.334 56.100 -0.291 0.000 0.929 99 R CB 0.637 30.838 30.300 -0.166 0.000 1.046 99 R HN 0.517 nan 8.270 nan 0.000 0.461 100 W N 3.166 124.411 121.300 -0.092 0.000 2.509 100 W HA 0.468 5.128 4.660 -0.000 0.000 0.351 100 W C -0.087 176.625 176.519 0.322 0.000 1.107 100 W CA -0.435 56.989 57.345 0.132 0.000 1.264 100 W CB 1.114 30.650 29.460 0.126 0.000 1.312 100 W HN 0.361 nan 8.180 nan 0.000 0.608 101 K N 1.135 121.892 120.400 0.594 0.000 2.502 101 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 101 K C -1.906 174.803 176.600 0.182 0.000 0.938 101 K CA -1.021 55.494 56.287 0.381 0.000 0.819 101 K CB 1.644 34.231 32.500 0.145 0.000 1.333 101 K HN 0.447 nan 8.250 nan 0.000 0.434 102 Y N 3.225 123.317 120.300 -0.347 0.000 2.477 102 Y HA 0.304 4.854 4.550 -0.000 0.000 0.349 102 Y C -1.047 174.680 175.900 -0.288 0.000 0.977 102 Y CA -0.189 57.516 58.100 -0.659 0.000 1.214 102 Y CB 0.719 38.639 38.460 -0.900 0.000 1.124 102 Y HN 0.163 nan 8.280 nan 0.000 0.521 103 V N 5.987 125.631 119.914 -0.449 0.000 2.409 103 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 103 V C -0.221 175.659 176.094 -0.356 0.000 1.020 103 V CA -1.324 60.803 62.300 -0.288 0.000 0.848 103 V CB 1.411 33.140 31.823 -0.158 0.000 0.990 103 V HN 0.856 nan 8.190 nan 0.000 0.430 104 N N 3.941 122.481 118.700 -0.267 0.000 2.725 104 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 104 N C 1.113 176.440 175.510 -0.304 0.000 1.031 104 N CA 1.380 54.302 53.050 -0.214 0.000 0.720 104 N CB -0.855 37.547 38.487 -0.142 0.000 0.930 104 N HN 1.576 nan 8.380 nan 0.000 0.543 105 G N -0.976 107.523 108.800 -0.502 0.000 2.198 105 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 105 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 105 G C -0.184 174.296 174.900 -0.700 0.000 1.025 105 G CA 0.940 45.713 45.100 -0.545 0.000 0.769 105 G HN 0.660 nan 8.290 nan 0.000 0.507 106 E N -1.607 117.992 120.200 -1.003 0.000 2.343 106 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 106 E C -0.831 175.494 176.600 -0.459 0.000 0.910 106 E CA -0.969 55.134 56.400 -0.495 0.000 0.757 106 E CB 0.762 30.355 29.700 -0.178 0.000 1.218 106 E HN 0.250 nan 8.360 nan 0.000 0.435 107 W N 3.019 124.371 121.300 0.086 0.000 2.304 107 W HA 0.504 5.164 4.660 -0.000 0.000 0.313 107 W C -0.430 176.338 176.519 0.415 0.000 1.323 107 W CA -0.272 57.272 57.345 0.331 0.000 1.223 107 W CB 0.945 30.611 29.460 0.343 0.000 1.237 107 W HN 0.153 nan 8.180 nan 0.000 0.535 108 V N 6.884 127.153 119.914 0.592 0.000 2.638 108 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 108 V C -1.868 174.104 176.094 -0.203 0.000 1.052 108 V CA -2.326 60.080 62.300 0.177 0.000 0.885 108 V CB 2.487 34.319 31.823 0.015 0.000 0.999 108 V HN 0.287 nan 8.190 nan 0.000 0.424 109 P HA 0.517 nan 4.420 nan 0.000 0.277 109 P C -0.355 176.564 177.300 -0.635 0.000 1.240 109 P CA 0.072 62.454 63.100 -1.197 0.000 0.798 109 P CB 1.801 32.510 31.700 -1.652 0.000 0.979 110 G N -1.179 107.326 108.800 -0.490 0.000 2.576 110 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 110 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 110 G C -0.426 174.391 174.900 -0.138 0.000 1.442 110 G CA 0.020 44.964 45.100 -0.259 0.000 0.792 110 G HN 0.769 nan 8.290 nan 0.000 0.491 111 G N -0.287 108.466 108.800 -0.078 0.000 2.750 111 G HA2 0.055 4.015 3.960 -0.000 0.000 0.228 111 G HA3 0.055 4.015 3.960 -0.000 0.000 0.228 111 G C -0.376 174.531 174.900 0.012 0.000 1.367 111 G CA 0.031 45.117 45.100 -0.023 0.000 0.871 111 G HN 1.117 nan 8.290 nan 0.000 0.560 112 K N 2.183 122.597 120.400 0.023 0.000 2.363 112 K HA 0.433 4.753 4.320 -0.000 0.000 0.289 112 K C -1.664 174.963 176.600 0.046 0.000 1.063 112 K CA -0.647 55.659 56.287 0.031 0.000 0.967 112 K CB 0.540 33.054 32.500 0.022 0.000 0.987 112 K HN 0.531 nan 8.250 nan 0.000 0.473 113 P HA 0.038 nan 4.420 nan 0.000 0.267 113 P C -0.733 176.556 177.300 -0.018 0.000 1.205 113 P CA -0.009 63.087 63.100 -0.007 0.000 0.765 113 P CB 0.879 32.520 31.700 -0.097 0.000 0.828 114 E N 3.073 123.268 120.200 -0.009 0.000 2.317 114 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 114 E C -2.561 174.027 176.600 -0.020 0.000 0.885 114 E CA -2.372 54.027 56.400 -0.002 0.000 0.760 114 E CB 2.048 31.765 29.700 0.028 0.000 1.227 114 E HN 0.312 nan 8.360 nan 0.000 0.434 115 P HA 0.058 nan 4.420 nan 0.000 0.271 115 P C -1.320 175.960 177.300 -0.033 0.000 1.216 115 P CA -0.040 63.040 63.100 -0.032 0.000 0.771 115 P CB 0.510 32.195 31.700 -0.025 0.000 0.864 116 Q N 2.003 121.780 119.800 -0.039 0.000 2.325 116 Q HA 0.628 4.968 4.340 -0.000 0.000 0.270 116 Q C -0.925 175.072 176.000 -0.006 0.000 1.020 116 Q CA -0.841 54.936 55.803 -0.043 0.000 0.785 116 Q CB 1.287 29.970 28.738 -0.093 0.000 1.259 116 Q HN 0.538 nan 8.270 nan 0.000 0.452 117 A N 4.863 127.689 122.820 0.010 0.000 2.445 117 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 117 A C -2.225 175.402 177.584 0.071 0.000 1.075 117 A CA -0.959 51.096 52.037 0.030 0.000 0.777 117 A CB -0.217 18.797 19.000 0.023 0.000 1.013 117 A HN 0.616 nan 8.150 nan 0.000 0.493 118 P HA 0.164 nan 4.420 nan 0.000 0.268 118 P C 0.295 177.665 177.300 0.116 0.000 1.204 118 P CA -0.017 63.149 63.100 0.110 0.000 0.768 118 P CB 0.732 32.479 31.700 0.078 0.000 0.842 119 S N 2.145 117.941 115.700 0.159 0.000 2.580 119 S HA 0.054 4.524 4.470 -0.000 0.000 0.261 119 S C 0.356 175.029 174.600 0.122 0.000 1.366 119 S CA -0.551 57.728 58.200 0.132 0.000 0.996 119 S CB -0.104 63.199 63.200 0.172 0.000 0.902 119 S HN 0.486 nan 8.310 nan 0.000 0.566 120 C N 0.742 120.106 119.300 0.106 0.000 2.649 120 C HA 0.447 4.907 4.460 -0.000 0.000 0.377 120 C C 0.982 176.054 174.990 0.137 0.000 1.321 120 C CA -0.686 58.391 59.018 0.098 0.000 2.368 120 C CB 0.218 28.007 27.740 0.082 0.000 2.597 120 C HN 0.745 nan 8.230 nan 0.000 0.678 121 V N 2.029 122.014 119.914 0.117 0.000 2.607 121 V HA 0.273 4.393 4.120 -0.000 0.000 0.289 121 V C -0.708 175.504 176.094 0.198 0.000 1.053 121 V CA -0.211 62.174 62.300 0.142 0.000 0.996 121 V CB 1.197 33.074 31.823 0.090 0.000 0.995 121 V HN 0.759 nan 8.190 nan 0.000 0.476 122 Y N 6.195 126.552 120.300 0.095 0.000 2.328 122 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 122 Y C -0.073 175.920 175.900 0.156 0.000 0.966 122 Y CA -0.935 57.237 58.100 0.121 0.000 1.136 122 Y CB 1.062 39.608 38.460 0.143 0.000 1.170 122 Y HN 0.547 nan 8.280 nan 0.000 0.470 123 I N 6.867 127.241 120.570 -0.327 0.000 2.396 123 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 123 I C 0.467 176.310 176.117 -0.456 0.000 1.056 123 I CA -0.384 60.778 61.300 -0.231 0.000 1.365 123 I CB 0.217 38.146 38.000 -0.118 0.000 1.407 123 I HN 0.627 nan 8.210 nan 0.000 0.509 124 H N 10.061 129.058 119.070 -0.121 0.000 3.070 124 H HA 0.037 4.593 4.556 -0.000 0.000 0.313 124 H C -1.529 173.809 175.328 0.016 0.000 0.997 124 H CA -1.237 54.829 56.048 0.030 0.000 1.438 124 H CB 1.318 31.206 29.762 0.210 0.000 1.455 124 H HN 0.422 nan 8.280 nan 0.000 0.575 125 P HA -0.160 nan 4.420 nan 0.000 0.222 125 P C 0.378 177.753 177.300 0.125 0.000 1.142 125 P CA 1.043 64.121 63.100 -0.036 0.000 0.788 125 P CB 0.403 32.046 31.700 -0.096 0.000 0.767 126 D N -0.808 119.842 120.400 0.417 0.000 2.349 126 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 126 D C 0.442 176.779 176.300 0.062 0.000 1.029 126 D CA 0.459 54.557 54.000 0.164 0.000 0.879 126 D CB -0.144 40.694 40.800 0.062 0.000 0.906 126 D HN 0.122 nan 8.370 nan 0.000 0.528 127 S N 1.860 117.739 115.700 0.298 0.000 2.562 127 S HA 0.384 4.854 4.470 -0.000 0.000 0.275 127 S C -2.014 172.638 174.600 0.086 0.000 1.281 127 S CA -1.052 57.323 58.200 0.291 0.000 1.045 127 S CB 1.451 64.842 63.200 0.319 0.000 0.962 127 S HN 0.130 nan 8.310 nan 0.000 0.503 128 P HA 0.426 nan 4.420 nan 0.000 0.279 128 P C -0.897 176.369 177.300 -0.057 0.000 1.252 128 P CA -0.602 62.543 63.100 0.075 0.000 0.811 128 P CB 0.762 32.454 31.700 -0.014 0.000 1.035 129 N N 0.015 118.745 118.700 0.051 0.000 2.823 129 N HA 0.270 5.010 4.740 -0.000 0.000 0.251 129 N C -1.012 174.432 175.510 -0.109 0.000 1.392 129 N CA -0.419 52.431 53.050 -0.333 0.000 0.864 129 N CB 1.110 39.108 38.487 -0.816 0.000 1.481 129 N HN 0.093 nan 8.380 nan 0.000 0.508 130 F N 0.741 120.698 119.950 0.011 0.000 2.545 130 F HA 0.187 4.714 4.527 -0.000 0.000 0.348 130 F C 2.081 178.116 175.800 0.392 0.000 1.163 130 F CA 0.454 58.564 58.000 0.184 0.000 1.331 130 F CB 0.276 39.325 39.000 0.083 0.000 1.138 130 F HN 0.662 nan 8.300 nan 0.000 0.602 131 G N 1.230 110.490 108.800 0.766 0.000 2.440 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 131 G C 1.729 176.864 174.900 0.392 0.000 1.154 131 G CA 0.839 46.329 45.100 0.649 0.000 0.767 131 G HN 0.802 nan 8.290 nan 0.000 0.552 132 A N 0.139 123.147 122.820 0.313 0.000 1.948 132 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 132 A C 2.143 179.813 177.584 0.143 0.000 1.177 132 A CA 2.024 54.167 52.037 0.176 0.000 0.636 132 A CB -0.836 18.229 19.000 0.109 0.000 0.815 132 A HN 0.590 nan 8.150 nan 0.000 0.449 133 H N -2.000 117.103 119.070 0.055 0.000 2.326 133 H HA -0.180 4.375 4.556 -0.000 0.000 0.301 133 H C 2.037 177.285 175.328 -0.132 0.000 1.081 133 H CA 1.923 57.905 56.048 -0.109 0.000 1.334 133 H CB -0.377 29.221 29.762 -0.272 0.000 1.385 133 H HN 0.707 nan 8.280 nan 0.000 0.504 134 W N 0.729 122.073 121.300 0.073 0.000 2.392 134 W HA -0.102 4.558 4.660 -0.000 0.000 0.279 134 W C 2.599 179.044 176.519 -0.123 0.000 1.225 134 W CA 0.606 57.913 57.345 -0.063 0.000 1.233 134 W CB 0.035 29.476 29.460 -0.030 0.000 1.122 134 W HN 0.208 nan 8.180 nan 0.000 0.561 135 M N -0.777 118.900 119.600 0.128 0.000 2.465 135 M HA 0.048 4.528 4.480 -0.000 0.000 0.249 135 M C 1.941 178.238 176.300 -0.005 0.000 1.130 135 M CA 0.643 55.973 55.300 0.050 0.000 1.067 135 M CB -0.132 32.501 32.600 0.055 0.000 1.394 135 M HN -0.132 nan 8.290 nan 0.000 0.483 136 K N 1.130 121.502 120.400 -0.048 0.000 1.965 136 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 136 K C 0.094 176.651 176.600 -0.072 0.000 1.046 136 K CA 1.263 57.510 56.287 -0.066 0.000 0.944 136 K CB 0.265 32.703 32.500 -0.103 0.000 0.726 136 K HN 0.201 nan 8.250 nan 0.000 0.441 137 D N 0.059 120.389 120.400 -0.117 0.000 2.350 137 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 137 D C -2.485 173.773 176.300 -0.071 0.000 0.989 137 D CA -1.652 52.297 54.000 -0.085 0.000 0.921 137 D CB 1.527 42.269 40.800 -0.096 0.000 1.297 137 D HN -0.004 nan 8.370 nan 0.000 0.490 138 P HA 0.015 nan 4.420 nan 0.000 0.266 138 P C -0.476 176.808 177.300 -0.027 0.000 1.195 138 P CA -0.128 62.958 63.100 -0.023 0.000 0.768 138 P CB 0.602 32.297 31.700 -0.009 0.000 0.838 139 V N 2.940 122.837 119.914 -0.028 0.000 2.408 139 V HA 0.251 4.370 4.120 -0.000 0.000 0.267 139 V C 0.596 176.633 176.094 -0.095 0.000 1.047 139 V CA 0.171 62.423 62.300 -0.081 0.000 0.937 139 V CB 0.709 32.458 31.823 -0.124 0.000 0.999 139 V HN 0.540 nan 8.190 nan 0.000 0.472 140 S N 4.617 120.295 115.700 -0.037 0.000 2.454 140 S HA 0.651 5.121 4.470 -0.000 0.000 0.306 140 S C -0.542 174.039 174.600 -0.032 0.000 1.100 140 S CA -0.543 57.672 58.200 0.025 0.000 1.087 140 S CB 0.660 63.910 63.200 0.083 0.000 1.019 140 S HN 0.459 nan 8.310 nan 0.000 0.480 141 F N 3.416 123.498 119.950 0.219 0.000 2.883 141 F HA 0.229 4.756 4.527 -0.000 0.000 0.312 141 F C 1.909 177.758 175.800 0.081 0.000 1.246 141 F CA -0.505 57.605 58.000 0.184 0.000 1.238 141 F CB 0.149 39.251 39.000 0.170 0.000 1.195 141 F HN 0.704 nan 8.300 nan 0.000 0.526 142 S N -1.019 114.787 115.700 0.177 0.000 2.515 142 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 142 S C 1.661 176.315 174.600 0.090 0.000 0.987 142 S CA 0.572 58.852 58.200 0.133 0.000 0.936 142 S CB -0.051 63.224 63.200 0.126 0.000 0.766 142 S HN 0.293 nan 8.310 nan 0.000 0.528 143 K N 1.024 121.474 120.400 0.084 0.000 2.353 143 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 143 K C 0.458 177.054 176.600 -0.006 0.000 1.031 143 K CA -0.036 56.289 56.287 0.063 0.000 1.079 143 K CB 0.279 32.844 32.500 0.108 0.000 0.857 143 K HN 0.378 nan 8.250 nan 0.000 0.535 144 V N 2.920 122.734 119.914 -0.167 0.000 2.655 144 V HA 0.017 4.137 4.120 -0.000 0.000 0.300 144 V C -0.277 175.691 176.094 -0.209 0.000 1.044 144 V CA 0.184 62.193 62.300 -0.485 0.000 1.095 144 V CB 0.395 31.732 31.823 -0.810 0.000 0.952 144 V HN 0.057 nan 8.190 nan 0.000 0.485 145 K N 6.978 127.280 120.400 -0.163 0.000 2.244 145 K HA 0.529 4.849 4.320 -0.000 0.000 0.260 145 K C -0.988 175.533 176.600 -0.130 0.000 0.951 145 K CA -0.437 55.783 56.287 -0.112 0.000 0.826 145 K CB 1.971 34.433 32.500 -0.063 0.000 1.108 145 K HN 0.646 nan 8.250 nan 0.000 0.433 146 L N 1.467 122.591 121.223 -0.165 0.000 2.309 146 L HA 0.473 4.813 4.340 -0.000 0.000 0.282 146 L C 0.563 177.339 176.870 -0.158 0.000 1.036 146 L CA -0.471 54.239 54.840 -0.216 0.000 0.806 146 L CB 1.817 43.690 42.059 -0.311 0.000 1.220 146 L HN 0.599 nan 8.230 nan 0.000 0.429 147 T N -0.120 114.351 114.554 -0.138 0.000 2.841 147 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 147 T C -0.129 174.522 174.700 -0.082 0.000 1.166 147 T CA -0.608 61.436 62.100 -0.093 0.000 1.007 147 T CB 1.427 70.258 68.868 -0.061 0.000 1.253 147 T HN 0.721 nan 8.240 nan 0.000 0.511 148 N N 0.698 119.369 118.700 -0.050 0.000 2.177 148 N HA 0.253 4.993 4.740 -0.000 0.000 0.218 148 N C -0.282 175.220 175.510 -0.013 0.000 1.182 148 N CA -0.390 52.645 53.050 -0.026 0.000 0.882 148 N CB 0.375 38.859 38.487 -0.005 0.000 1.052 148 N HN 0.200 nan 8.380 nan 0.000 0.519 149 K N 0.170 120.559 120.400 -0.018 0.000 2.238 149 K HA 0.379 4.699 4.320 -0.000 0.000 0.239 149 K C -0.043 176.552 176.600 -0.007 0.000 0.987 149 K CA -0.491 55.790 56.287 -0.009 0.000 0.857 149 K CB 1.560 34.054 32.500 -0.009 0.000 1.154 149 K HN 0.037 nan 8.250 nan 0.000 0.439 150 M N 2.414 122.014 119.600 -0.000 0.000 3.242 150 M HA 0.060 4.540 4.480 -0.000 0.000 0.250 150 M C -0.352 175.952 176.300 0.006 0.000 1.239 150 M CA -0.428 54.875 55.300 0.003 0.000 1.205 150 M CB -0.642 31.962 32.600 0.007 0.000 1.189 150 M HN 0.382 nan 8.290 nan 0.000 0.531 151 N N -0.409 118.293 118.700 0.004 0.000 2.401 151 N HA 0.230 4.969 4.740 -0.000 0.000 0.255 151 N C 0.444 175.962 175.510 0.014 0.000 1.110 151 N CA -0.371 52.683 53.050 0.007 0.000 0.949 151 N CB 0.865 39.353 38.487 0.002 0.000 1.110 151 N HN 0.232 nan 8.380 nan 0.000 0.490 152 G N 1.198 110.008 108.800 0.017 0.000 2.924 152 G HA2 0.334 4.294 3.960 -0.000 0.000 0.273 152 G HA3 0.334 4.294 3.960 -0.000 0.000 0.273 152 G C 0.611 175.527 174.900 0.027 0.000 0.734 152 G CA -0.582 44.532 45.100 0.024 0.000 2.065 152 G HN 0.798 nan 8.290 nan 0.000 0.580 153 G N -0.304 108.515 108.800 0.032 0.000 3.735 153 G HA2 0.440 4.400 3.960 -0.000 0.000 0.283 153 G HA3 0.440 4.400 3.960 -0.000 0.000 0.283 153 G C 1.037 175.971 174.900 0.057 0.000 1.007 153 G CA 0.220 45.341 45.100 0.035 0.000 0.821 153 G HN 1.464 nan 8.290 nan 0.000 0.505 154 G N -0.305 108.539 108.800 0.073 0.000 2.143 154 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.249 154 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.249 154 G C 0.157 175.152 174.900 0.158 0.000 0.981 154 G CA 0.051 45.224 45.100 0.122 0.000 0.665 154 G HN 0.590 nan 8.290 nan 0.000 0.528 155 Q N -0.191 119.663 119.800 0.090 0.000 2.230 155 Q HA 0.579 4.919 4.340 -0.000 0.000 0.253 155 Q C 0.172 176.197 176.000 0.042 0.000 0.919 155 Q CA -0.975 54.860 55.803 0.052 0.000 0.908 155 Q CB 1.588 30.331 28.738 0.008 0.000 1.245 155 Q HN 0.204 nan 8.270 nan 0.000 0.437 156 I N 2.715 123.296 120.570 0.018 0.000 2.379 156 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 156 I C 0.228 176.293 176.117 -0.086 0.000 1.063 156 I CA 0.191 61.495 61.300 0.008 0.000 1.351 156 I CB 0.168 38.206 38.000 0.063 0.000 1.410 156 I HN 0.633 nan 8.210 nan 0.000 0.505 157 M N 7.731 127.297 119.600 -0.057 0.000 2.185 157 M HA 0.436 4.916 4.480 -0.000 0.000 0.357 157 M C -1.230 174.982 176.300 -0.147 0.000 1.260 157 M CA -0.111 55.139 55.300 -0.082 0.000 1.124 157 M CB 0.807 33.387 32.600 -0.033 0.000 1.600 157 M HN 0.421 nan 8.290 nan 0.000 0.467 158 L N 3.768 124.878 121.223 -0.188 0.000 2.376 158 L HA 0.513 4.853 4.340 -0.000 0.000 0.258 158 L C -0.356 176.487 176.870 -0.045 0.000 1.013 158 L CA -0.994 53.679 54.840 -0.277 0.000 0.822 158 L CB 2.358 44.054 42.059 -0.605 0.000 1.388 158 L HN 0.652 nan 8.230 nan 0.000 0.413 159 N N 0.842 119.620 118.700 0.130 0.000 2.425 159 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 159 N C -0.501 175.216 175.510 0.346 0.000 0.991 159 N CA -0.153 53.001 53.050 0.173 0.000 0.931 159 N CB 1.910 40.407 38.487 0.017 0.000 1.130 159 N HN 0.700 nan 8.380 nan 0.000 0.493 160 S N 2.054 117.909 115.700 0.259 0.000 2.584 160 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 160 S C 1.101 175.889 174.600 0.312 0.000 1.346 160 S CA -0.417 57.933 58.200 0.250 0.000 1.018 160 S CB 0.573 63.865 63.200 0.152 0.000 0.899 160 S HN 0.634 nan 8.310 nan 0.000 0.542 161 L N -0.504 120.834 121.223 0.191 0.000 3.898 161 L HA -0.181 4.159 4.340 -0.000 0.000 0.407 161 L C -0.675 176.134 176.870 -0.102 0.000 1.207 161 L CA 0.530 55.427 54.840 0.095 0.000 0.931 161 L CB -2.660 39.484 42.059 0.141 0.000 2.014 161 L HN 0.862 nan 8.230 nan 0.000 0.858 162 H N -1.279 117.848 119.070 0.096 0.000 2.806 162 H HA 0.513 5.069 4.556 -0.000 0.000 0.367 162 H C -0.150 175.000 175.328 -0.296 0.000 1.136 162 H CA -0.736 55.299 56.048 -0.021 0.000 1.178 162 H CB 1.673 31.377 29.762 -0.098 0.000 1.718 162 H HN -0.013 nan 8.280 nan 0.000 0.540 163 K N 2.039 122.241 120.400 -0.330 0.000 2.218 163 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 163 K C -1.163 174.996 176.600 -0.735 0.000 1.022 163 K CA -0.231 55.754 56.287 -0.504 0.000 0.946 163 K CB 0.645 32.868 32.500 -0.461 0.000 1.000 163 K HN 0.466 nan 8.250 nan 0.000 0.468 164 Y N 0.252 120.219 120.300 -0.555 0.000 2.581 164 Y HA 0.284 4.834 4.550 -0.000 0.000 0.345 164 Y C -0.600 174.988 175.900 -0.520 0.000 1.036 164 Y CA -0.907 56.884 58.100 -0.516 0.000 1.042 164 Y CB 2.234 40.334 38.460 -0.601 0.000 1.289 164 Y HN 0.509 nan 8.280 nan 0.000 0.471 165 E N 2.881 123.061 120.200 -0.034 0.000 2.244 165 E HA 0.451 4.801 4.350 -0.000 0.000 0.260 165 E C -2.964 173.655 176.600 0.031 0.000 0.884 165 E CA -2.513 53.868 56.400 -0.030 0.000 0.777 165 E CB 1.934 31.596 29.700 -0.064 0.000 1.197 165 E HN 0.207 nan 8.360 nan 0.000 0.416 166 P HA 0.073 nan 4.420 nan 0.000 0.269 166 P C -1.251 175.878 177.300 -0.284 0.000 1.209 166 P CA 0.036 62.967 63.100 -0.282 0.000 0.776 166 P CB 0.504 32.084 31.700 -0.200 0.000 0.876 167 R N 2.874 123.113 120.500 -0.436 0.000 2.564 167 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 167 R C -1.261 174.702 176.300 -0.562 0.000 1.031 167 R CA -0.570 55.295 56.100 -0.393 0.000 0.904 167 R CB 0.991 31.103 30.300 -0.313 0.000 1.199 167 R HN 0.391 nan 8.270 nan 0.000 0.443 168 I N 3.490 123.771 120.570 -0.482 0.000 2.392 168 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 168 I C -0.619 175.187 176.117 -0.519 0.000 0.985 168 I CA -0.870 60.184 61.300 -0.410 0.000 1.221 168 I CB 1.760 39.696 38.000 -0.107 0.000 1.366 168 I HN 0.669 nan 8.210 nan 0.000 0.467 169 H N 5.540 124.580 119.070 -0.050 0.000 2.609 169 H HA 0.541 5.097 4.556 -0.000 0.000 0.344 169 H C -0.929 174.346 175.328 -0.090 0.000 1.040 169 H CA -0.521 55.493 56.048 -0.057 0.000 1.216 169 H CB 1.919 31.653 29.762 -0.047 0.000 1.529 169 H HN 0.393 nan 8.280 nan 0.000 0.519 170 I N 3.781 124.353 120.570 0.003 0.000 2.328 170 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 170 I C -0.619 175.506 176.117 0.014 0.000 1.012 170 I CA -0.694 60.540 61.300 -0.110 0.000 1.195 170 I CB 1.125 38.989 38.000 -0.228 0.000 1.350 170 I HN 0.269 nan 8.210 nan 0.000 0.464 171 V N 6.528 126.469 119.914 0.045 0.000 2.384 171 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 171 V C 0.292 176.473 176.094 0.144 0.000 1.020 171 V CA -0.805 61.545 62.300 0.083 0.000 0.850 171 V CB 1.630 33.473 31.823 0.033 0.000 0.987 171 V HN 0.677 nan 8.190 nan 0.000 0.436 172 R N 4.124 124.700 120.500 0.125 0.000 2.489 172 R HA 0.391 4.731 4.340 -0.000 0.000 0.287 172 R C -0.935 175.327 176.300 -0.064 0.000 1.053 172 R CA 0.083 56.167 56.100 -0.026 0.000 1.036 172 R CB 0.733 31.006 30.300 -0.046 0.000 0.966 172 R HN 0.512 nan 8.270 nan 0.000 0.432 173 V N 5.208 125.046 119.914 -0.126 0.000 2.483 173 V HA 0.714 4.834 4.120 -0.000 0.000 0.295 173 V C 0.704 176.741 176.094 -0.094 0.000 1.035 173 V CA 0.303 62.554 62.300 -0.081 0.000 0.896 173 V CB 0.932 32.718 31.823 -0.061 0.000 0.986 173 V HN 1.132 nan 8.190 nan 0.000 0.447 174 G N 3.101 111.865 108.800 -0.060 0.000 2.796 174 G HA2 0.429 4.389 3.960 -0.000 0.000 0.571 174 G HA3 0.429 4.389 3.960 -0.000 0.000 0.571 174 G C 0.323 175.196 174.900 -0.045 0.000 1.370 174 G CA -0.397 44.673 45.100 -0.050 0.000 0.856 174 G HN 2.441 nan 8.290 nan 0.000 0.538 175 G N -2.510 106.271 108.800 -0.032 0.000 2.796 175 G HA2 0.343 4.303 3.960 -0.000 0.000 0.226 175 G HA3 0.343 4.303 3.960 -0.000 0.000 0.226 175 G C 0.953 175.841 174.900 -0.020 0.000 1.381 175 G CA 1.195 46.280 45.100 -0.025 0.000 0.867 175 G HN 2.675 nan 8.290 nan 0.000 0.552 176 T N -2.666 111.880 114.554 -0.015 0.000 3.044 176 T HA 0.411 4.761 4.350 -0.000 0.000 0.260 176 T C 0.776 175.470 174.700 -0.010 0.000 1.019 176 T CA 0.839 62.932 62.100 -0.011 0.000 0.921 176 T CB 0.456 69.319 68.868 -0.008 0.000 1.053 176 T HN 0.656 nan 8.240 nan 0.000 0.533 177 Q N 1.395 121.189 119.800 -0.010 0.000 2.245 177 Q HA 0.470 4.810 4.340 -0.000 0.000 0.256 177 Q C -0.556 175.439 176.000 -0.007 0.000 0.942 177 Q CA -0.875 54.924 55.803 -0.006 0.000 0.896 177 Q CB 1.266 30.003 28.738 -0.002 0.000 1.272 177 Q HN 0.098 nan 8.270 nan 0.000 0.442 178 R N 2.092 122.589 120.500 -0.004 0.000 2.404 178 R HA 0.548 4.888 4.340 -0.000 0.000 0.291 178 R C -0.485 175.820 176.300 0.008 0.000 1.025 178 R CA -0.161 55.938 56.100 -0.002 0.000 0.991 178 R CB 0.843 31.140 30.300 -0.006 0.000 1.053 178 R HN 0.655 nan 8.270 nan 0.000 0.479 179 M N 3.801 123.412 119.600 0.020 0.000 2.234 179 M HA 0.462 4.942 4.480 -0.000 0.000 0.267 179 M C -1.137 175.195 176.300 0.052 0.000 1.022 179 M CA -0.057 55.267 55.300 0.041 0.000 0.993 179 M CB 1.962 34.601 32.600 0.064 0.000 1.836 179 M HN 0.358 nan 8.290 nan 0.000 0.479 180 I N 1.723 122.315 120.570 0.037 0.000 2.571 180 I HA 0.568 4.738 4.170 -0.000 0.000 0.289 180 I C -0.704 175.436 176.117 0.037 0.000 1.115 180 I CA -0.592 60.730 61.300 0.036 0.000 1.045 180 I CB 2.631 40.634 38.000 0.004 0.000 1.238 180 I HN 0.499 nan 8.210 nan 0.000 0.424 181 T N 3.362 117.943 114.554 0.046 0.000 2.863 181 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 181 T C -0.429 174.312 174.700 0.069 0.000 1.009 181 T CA -0.674 61.448 62.100 0.037 0.000 0.989 181 T CB 1.870 70.741 68.868 0.006 0.000 1.004 181 T HN 0.508 nan 8.240 nan 0.000 0.455 182 S N 1.299 117.030 115.700 0.052 0.000 2.542 182 S HA 0.660 5.130 4.470 -0.000 0.000 0.293 182 S C -1.209 173.352 174.600 -0.066 0.000 1.089 182 S CA -0.767 57.441 58.200 0.013 0.000 0.961 182 S CB 1.388 64.651 63.200 0.104 0.000 1.062 182 S HN 0.850 nan 8.310 nan 0.000 0.483 183 H N 0.068 118.979 119.070 -0.265 0.000 3.042 183 H HA 0.529 5.085 4.556 -0.000 0.000 0.345 183 H C -1.260 173.775 175.328 -0.488 0.000 1.052 183 H CA -0.193 55.633 56.048 -0.371 0.000 1.311 183 H CB 1.099 30.640 29.762 -0.368 0.000 1.810 183 H HN 0.565 nan 8.280 nan 0.000 0.505 184 S N 3.679 119.086 115.700 -0.488 0.000 2.578 184 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 184 S C -1.316 172.959 174.600 -0.543 0.000 1.091 184 S CA -0.614 57.363 58.200 -0.371 0.000 1.032 184 S CB 0.849 63.893 63.200 -0.261 0.000 1.064 184 S HN 0.392 nan 8.310 nan 0.000 0.508 185 F N 1.800 121.691 119.950 -0.098 0.000 2.445 185 F HA 0.389 4.916 4.527 -0.000 0.000 0.348 185 F C -1.992 173.721 175.800 -0.146 0.000 1.125 185 F CA -2.004 55.929 58.000 -0.113 0.000 0.983 185 F CB 1.601 40.479 39.000 -0.205 0.000 1.198 185 F HN 0.367 nan 8.300 nan 0.000 0.436 186 P HA -0.164 nan 4.420 nan 0.000 0.216 186 P C 1.196 178.505 177.300 0.016 0.000 1.150 186 P CA 1.310 64.407 63.100 -0.005 0.000 0.837 186 P CB 0.340 32.037 31.700 -0.006 0.000 0.786 187 E N -1.066 119.155 120.200 0.034 0.000 2.472 187 E HA -0.076 4.274 4.350 -0.000 0.000 0.200 187 E C 1.490 178.099 176.600 0.015 0.000 1.046 187 E CA 1.290 57.724 56.400 0.057 0.000 0.871 187 E CB -0.946 28.806 29.700 0.087 0.000 0.806 187 E HN 0.406 nan 8.360 nan 0.000 0.533 188 T N -2.981 111.469 114.554 -0.174 0.000 3.122 188 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 188 T C 0.822 175.570 174.700 0.081 0.000 1.067 188 T CA -0.319 61.550 62.100 -0.384 0.000 0.966 188 T CB 0.266 68.643 68.868 -0.819 0.000 1.002 188 T HN -0.093 nan 8.240 nan 0.000 0.542 189 Q N 1.272 121.114 119.800 0.069 0.000 2.395 189 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 189 Q C -0.708 175.388 176.000 0.159 0.000 1.026 189 Q CA -0.018 55.793 55.803 0.013 0.000 0.900 189 Q CB 0.299 29.005 28.738 -0.053 0.000 1.266 189 Q HN 0.680 nan 8.270 nan 0.000 0.430 190 F N -0.382 119.574 119.950 0.009 0.000 2.741 190 F HA 0.616 5.143 4.527 -0.000 0.000 0.313 190 F C -1.571 174.150 175.800 -0.132 0.000 1.153 190 F CA -1.259 56.720 58.000 -0.035 0.000 0.931 190 F CB 0.886 39.911 39.000 0.042 0.000 1.335 190 F HN 0.256 nan 8.300 nan 0.000 0.460 191 I N 2.367 122.953 120.570 0.026 0.000 2.339 191 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 191 I C 0.095 176.296 176.117 0.140 0.000 0.994 191 I CA -1.069 60.112 61.300 -0.199 0.000 1.191 191 I CB 1.623 39.164 38.000 -0.766 0.000 1.343 191 I HN 0.942 nan 8.210 nan 0.000 0.458 192 A N 7.034 130.022 122.820 0.279 0.000 2.488 192 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 192 A C -0.138 177.519 177.584 0.123 0.000 1.083 192 A CA -0.132 52.068 52.037 0.271 0.000 0.768 192 A CB 0.208 19.387 19.000 0.298 0.000 1.017 192 A HN 0.656 nan 8.150 nan 0.000 0.496 193 V N -0.153 119.801 119.914 0.067 0.000 3.114 193 V HA 0.783 4.902 4.120 -0.000 0.000 0.308 193 V C 0.428 176.510 176.094 -0.019 0.000 1.168 193 V CA 0.076 62.413 62.300 0.062 0.000 1.015 193 V CB 1.451 33.343 31.823 0.115 0.000 1.050 193 V HN 1.123 nan 8.190 nan 0.000 0.433 194 T N -1.695 112.855 114.554 -0.007 0.000 3.069 194 T HA 0.735 5.084 4.350 -0.000 0.000 0.252 194 T C 0.452 175.089 174.700 -0.105 0.000 1.053 194 T CA 0.519 62.586 62.100 -0.055 0.000 0.964 194 T CB 0.215 69.076 68.868 -0.012 0.000 1.005 194 T HN 2.109 nan 8.240 nan 0.000 0.532 195 A N 0.420 123.176 122.820 -0.107 0.000 2.530 195 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 195 A C -1.286 176.265 177.584 -0.056 0.000 1.059 195 A CA -1.116 50.841 52.037 -0.134 0.000 0.782 195 A CB 0.356 19.326 19.000 -0.049 0.000 1.301 195 A HN 0.178 nan 8.150 nan 0.000 0.394 196 Y N 1.540 121.838 120.300 -0.003 0.000 2.757 196 Y HA 0.111 4.661 4.550 -0.000 0.000 0.344 196 Y C 1.774 177.633 175.900 -0.067 0.000 1.263 196 Y CA 0.735 58.832 58.100 -0.004 0.000 1.493 196 Y CB 0.535 38.981 38.460 -0.022 0.000 1.342 196 Y HN 0.735 nan 8.280 nan 0.000 0.627 197 Q N 0.594 120.417 119.800 0.038 0.000 2.580 197 Q HA 0.034 4.374 4.340 -0.000 0.000 0.239 197 Q C -0.004 175.673 176.000 -0.538 0.000 0.873 197 Q CA 0.163 55.714 55.803 -0.420 0.000 0.951 197 Q CB -0.027 28.137 28.738 -0.957 0.000 1.172 197 Q HN 0.565 nan 8.270 nan 0.000 0.616 198 N N 2.891 121.375 118.700 -0.360 0.000 2.406 198 N HA -0.022 4.718 4.740 -0.000 0.000 0.251 198 N C 0.677 176.160 175.510 -0.045 0.000 1.069 198 N CA 0.134 53.117 53.050 -0.112 0.000 0.947 198 N CB 0.882 39.437 38.487 0.112 0.000 1.111 198 N HN 0.201 nan 8.380 nan 0.000 0.497 199 E N 1.739 121.920 120.200 -0.032 0.000 2.472 199 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 199 E C 0.634 177.201 176.600 -0.055 0.000 1.046 199 E CA 0.845 57.216 56.400 -0.049 0.000 0.871 199 E CB 0.060 29.745 29.700 -0.026 0.000 0.806 199 E HN 0.703 nan 8.360 nan 0.000 0.533 200 E N 0.232 120.417 120.200 -0.024 0.000 2.158 200 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 200 E C 1.735 178.292 176.600 -0.071 0.000 0.982 200 E CA 0.351 56.732 56.400 -0.032 0.000 0.823 200 E CB 0.127 29.830 29.700 0.005 0.000 0.766 200 E HN 0.268 nan 8.360 nan 0.000 0.468 201 I N 0.401 120.934 120.570 -0.062 0.000 2.193 201 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 201 I C 2.217 178.209 176.117 -0.208 0.000 1.084 201 I CA 1.277 62.537 61.300 -0.066 0.000 1.365 201 I CB -0.214 37.796 38.000 0.017 0.000 1.064 201 I HN 0.039 nan 8.210 nan 0.000 0.410 202 T N 0.642 114.968 114.554 -0.380 0.000 2.737 202 T HA -0.245 4.104 4.350 -0.000 0.000 0.269 202 T C 1.902 176.466 174.700 -0.227 0.000 1.040 202 T CA 1.500 63.317 62.100 -0.470 0.000 1.142 202 T CB -0.515 68.159 68.868 -0.322 0.000 0.861 202 T HN 0.465 nan 8.240 nan 0.000 0.456 203 A N 0.597 123.327 122.820 -0.150 0.000 1.968 203 A HA 0.167 4.486 4.320 -0.000 0.000 0.217 203 A C 2.278 179.810 177.584 -0.086 0.000 1.169 203 A CA 0.775 52.751 52.037 -0.102 0.000 0.638 203 A CB -0.592 18.360 19.000 -0.080 0.000 0.812 203 A HN 0.464 nan 8.150 nan 0.000 0.446 204 L N -0.936 120.230 121.223 -0.094 0.000 2.109 204 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 204 L C 2.376 179.348 176.870 0.170 0.000 1.086 204 L CA 1.030 55.828 54.840 -0.069 0.000 0.760 204 L CB -0.240 41.534 42.059 -0.474 0.000 0.910 204 L HN 0.296 nan 8.230 nan 0.000 0.437 205 K N 0.326 120.821 120.400 0.158 0.000 1.985 205 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 205 K C 1.980 178.525 176.600 -0.091 0.000 1.047 205 K CA 1.355 57.712 56.287 0.116 0.000 0.932 205 K CB -0.494 31.997 32.500 -0.015 0.000 0.716 205 K HN 0.286 nan 8.250 nan 0.000 0.439 206 I N 1.360 121.881 120.570 -0.081 0.000 2.194 206 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 206 I C 2.561 178.624 176.117 -0.090 0.000 1.093 206 I CA 1.457 62.718 61.300 -0.066 0.000 1.355 206 I CB -0.288 37.686 38.000 -0.043 0.000 1.046 206 I HN 0.202 nan 8.210 nan 0.000 0.413 207 K N 0.153 120.480 120.400 -0.121 0.000 2.288 207 K HA -0.156 4.164 4.320 -0.000 0.000 0.201 207 K C 1.599 177.970 176.600 -0.382 0.000 1.048 207 K CA 1.551 57.688 56.287 -0.249 0.000 0.956 207 K CB -0.009 32.304 32.500 -0.312 0.000 0.746 207 K HN 0.442 nan 8.250 nan 0.000 0.461 208 H N -1.596 117.453 119.070 -0.035 0.000 2.885 208 H HA 0.199 4.755 4.556 -0.000 0.000 0.260 208 H C -0.326 174.911 175.328 -0.151 0.000 0.985 208 H CA -0.347 55.728 56.048 0.046 0.000 1.210 208 H CB 0.460 30.435 29.762 0.355 0.000 1.466 208 H HN 0.042 nan 8.280 nan 0.000 0.493 209 N N 1.462 119.854 118.700 -0.512 0.000 2.419 209 N HA 0.062 4.802 4.740 -0.000 0.000 0.264 209 N C -1.996 173.360 175.510 -0.256 0.000 1.031 209 N CA -2.259 50.378 53.050 -0.689 0.000 0.951 209 N CB 1.576 39.439 38.487 -1.041 0.000 1.101 209 N HN -0.077 nan 8.380 nan 0.000 0.488 210 P HA -0.085 nan 4.420 nan 0.000 0.216 210 P C 0.700 177.818 177.300 -0.302 0.000 1.153 210 P CA 1.314 64.237 63.100 -0.294 0.000 0.858 210 P CB 0.006 31.438 31.700 -0.448 0.000 0.789 211 F N -0.899 119.022 119.950 -0.048 0.000 2.641 211 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 211 F C 1.916 177.719 175.800 0.004 0.000 1.146 211 F CA 0.766 58.753 58.000 -0.022 0.000 1.464 211 F CB -0.987 38.005 39.000 -0.013 0.000 1.101 211 F HN -0.091 nan 8.300 nan 0.000 0.585 212 A N -1.081 121.808 122.820 0.115 0.000 2.545 212 A HA 0.209 4.529 4.320 -0.000 0.000 0.277 212 A C 1.836 179.494 177.584 0.122 0.000 1.301 212 A CA -0.210 51.940 52.037 0.189 0.000 0.935 212 A CB -0.288 18.784 19.000 0.120 0.000 1.093 212 A HN 0.109 nan 8.150 nan 0.000 0.519 213 K N 0.752 121.159 120.400 0.012 0.000 2.097 213 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 213 K C 1.989 178.558 176.600 -0.050 0.000 1.049 213 K CA 1.669 57.936 56.287 -0.034 0.000 0.933 213 K CB -0.384 32.073 32.500 -0.071 0.000 0.717 213 K HN 0.409 nan 8.250 nan 0.000 0.442 214 A N -0.000 122.747 122.820 -0.121 0.000 1.903 214 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 214 A C 2.055 179.480 177.584 -0.265 0.000 1.191 214 A CA 1.981 53.859 52.037 -0.264 0.000 0.638 214 A CB -0.997 17.719 19.000 -0.474 0.000 0.823 214 A HN 0.364 nan 8.150 nan 0.000 0.451 215 F N -1.038 118.899 119.950 -0.021 0.000 2.206 215 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 215 F C 2.027 177.806 175.800 -0.036 0.000 1.090 215 F CA 1.118 59.105 58.000 -0.023 0.000 1.323 215 F CB -0.628 38.363 39.000 -0.016 0.000 1.028 215 F HN 0.259 nan 8.300 nan 0.000 0.492 216 L N 0.437 121.732 121.223 0.121 0.000 2.027 216 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 216 L C 1.847 178.719 176.870 0.004 0.000 1.074 216 L CA 1.912 56.771 54.840 0.033 0.000 0.745 216 L CB -1.030 41.020 42.059 -0.016 0.000 0.898 216 L HN -0.061 nan 8.230 nan 0.000 0.433 217 D N 0.142 120.532 120.400 -0.017 0.000 2.133 217 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 217 D C 2.237 178.524 176.300 -0.021 0.000 0.997 217 D CA 1.651 55.632 54.000 -0.032 0.000 0.840 217 D CB -0.357 40.412 40.800 -0.052 0.000 0.947 217 D HN 0.503 nan 8.370 nan 0.000 0.452 218 A N 0.789 123.601 122.820 -0.014 0.000 1.948 218 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 218 A C 2.058 179.650 177.584 0.013 0.000 1.177 218 A CA 1.793 53.830 52.037 0.001 0.000 0.636 218 A CB -0.389 18.627 19.000 0.027 0.000 0.815 218 A HN 0.205 nan 8.150 nan 0.000 0.449 219 K N -0.590 119.822 120.400 0.020 0.000 2.076 219 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 219 K C 1.700 178.298 176.600 -0.004 0.000 1.051 219 K CA 1.256 57.549 56.287 0.011 0.000 0.949 219 K CB -0.160 32.346 32.500 0.009 0.000 0.726 219 K HN 0.578 nan 8.250 nan 0.000 0.443 220 E N 0.645 120.838 120.200 -0.011 0.000 2.463 220 E HA -0.185 4.165 4.350 -0.000 0.000 0.201 220 E C 1.722 178.313 176.600 -0.015 0.000 1.045 220 E CA 0.785 57.174 56.400 -0.017 0.000 0.872 220 E CB 0.053 29.739 29.700 -0.024 0.000 0.797 220 E HN 0.338 nan 8.360 nan 0.000 0.538 221 R N 0.218 120.711 120.500 -0.012 0.000 2.383 221 R HA 0.065 4.405 4.340 -0.000 0.000 0.205 221 R C 0.916 177.212 176.300 -0.007 0.000 0.875 221 R CA -0.087 56.007 56.100 -0.011 0.000 1.039 221 R CB -0.194 30.098 30.300 -0.014 0.000 1.267 221 R HN -0.011 nan 8.270 nan 0.000 0.635 222 N N 0.000 118.698 118.700 -0.004 0.000 1.763 222 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 222 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 222 N CB 0.000 38.490 38.487 0.005 0.000 1.341 222 N HN 0.000 nan 8.380 nan 0.000 0.667