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 2vzy_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRHWPLFDLR ITTPRLQLQL PTEELCDQLI DTILXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXDLPFN TLSHLWQQLA GFKRDDWSLP LAVLVDGRAV GVQALSSKDF DATA SEQUENCE PITRQVDSGS WLGLRYQGHG YGTEMRAAVL YFAFAELEAQ VATSRSFVDN DATA SEQUENCE PASIAVSRRN GYRDNGLDRV AREGAMAEAL LFRLTRDDWQ RHRTVEVRVD DATA SEQUENCE GFDRCRPLFG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.382 174.600 -0.364 0.000 1.055 2 S CA 0.000 57.801 58.200 -0.664 0.000 1.107 2 S CB 0.000 62.998 63.200 -0.337 0.000 0.593 3 R N 2.241 122.604 120.500 -0.230 0.000 2.391 3 R HA 0.334 4.674 4.340 0.001 0.000 0.249 3 R C 0.005 176.141 176.300 -0.274 0.000 0.957 3 R CA 0.011 55.977 56.100 -0.222 0.000 1.093 3 R CB -0.339 29.798 30.300 -0.271 0.000 1.156 3 R HN 0.569 nan 8.270 nan 0.000 0.526 4 H N -0.147 118.961 119.070 0.064 0.000 2.510 4 H HA 0.160 4.716 4.556 0.000 0.000 0.266 4 H C -1.294 174.207 175.328 0.288 0.000 1.146 4 H CA -0.205 55.914 56.048 0.118 0.000 0.993 4 H CB 0.266 30.066 29.762 0.062 0.000 1.727 4 H HN 0.358 nan 8.280 nan 0.000 0.590 5 W N 2.006 123.386 121.300 0.133 0.000 3.097 5 W HA 0.190 4.851 4.660 0.000 0.000 0.325 5 W C -2.895 173.705 176.519 0.135 0.000 1.056 5 W CA -1.827 55.605 57.345 0.145 0.000 1.254 5 W CB 1.849 31.471 29.460 0.269 0.000 1.202 5 W HN -0.100 nan 8.180 nan 0.000 0.400 6 P HA -0.145 nan 4.420 nan 0.000 0.222 6 P C 1.745 178.779 177.300 -0.442 0.000 1.147 6 P CA 1.205 64.126 63.100 -0.299 0.000 0.790 6 P CB 0.345 31.852 31.700 -0.322 0.000 0.780 7 L N -2.430 118.250 121.223 -0.906 0.000 2.261 7 L HA -0.148 4.192 4.340 0.001 0.000 0.216 7 L C 1.953 178.524 176.870 -0.499 0.000 1.114 7 L CA 1.196 55.567 54.840 -0.782 0.000 0.777 7 L CB -0.715 40.664 42.059 -1.132 0.000 0.910 7 L HN -0.042 nan 8.230 nan 0.000 0.440 8 F N -0.096 119.703 119.950 -0.253 0.000 2.451 8 F HA -0.179 4.348 4.527 0.001 0.000 0.299 8 F C 1.924 177.665 175.800 -0.097 0.000 1.101 8 F CA 0.921 58.864 58.000 -0.095 0.000 1.436 8 F CB -0.064 38.934 39.000 -0.003 0.000 1.074 8 F HN 0.156 nan 8.300 nan 0.000 0.553 9 D N -0.154 120.252 120.400 0.010 0.000 2.360 9 D HA 0.045 4.685 4.640 0.001 0.000 0.210 9 D C 0.681 176.958 176.300 -0.039 0.000 1.047 9 D CA 0.088 54.083 54.000 -0.008 0.000 0.854 9 D CB 0.029 40.817 40.800 -0.020 0.000 0.936 9 D HN 0.096 nan 8.370 nan 0.000 0.514 10 L N 2.255 123.427 121.223 -0.085 0.000 2.540 10 L HA 0.036 4.376 4.340 0.001 0.000 0.276 10 L C -0.114 176.697 176.870 -0.098 0.000 1.212 10 L CA 0.543 55.332 54.840 -0.084 0.000 0.893 10 L CB 0.185 42.146 42.059 -0.162 0.000 1.138 10 L HN -0.232 nan 8.230 nan 0.000 0.491 11 R N 6.582 127.040 120.500 -0.069 0.000 2.561 11 R HA 0.556 4.896 4.340 0.001 0.000 0.297 11 R C -1.175 175.078 176.300 -0.078 0.000 0.969 11 R CA -0.585 55.469 56.100 -0.077 0.000 0.879 11 R CB 1.471 31.745 30.300 -0.042 0.000 1.178 11 R HN 0.668 nan 8.270 nan 0.000 0.445 12 I N 1.998 122.503 120.570 -0.108 0.000 2.389 12 I HA 0.336 4.506 4.170 0.001 0.000 0.288 12 I C 0.273 176.351 176.117 -0.065 0.000 0.999 12 I CA -0.680 60.576 61.300 -0.074 0.000 1.129 12 I CB 2.200 40.136 38.000 -0.107 0.000 1.288 12 I HN 0.549 nan 8.210 nan 0.000 0.444 13 T N 1.185 115.707 114.554 -0.053 0.000 2.876 13 T HA 0.729 5.080 4.350 0.001 0.000 0.289 13 T C -0.191 174.472 174.700 -0.062 0.000 1.014 13 T CA -0.649 61.416 62.100 -0.057 0.000 0.986 13 T CB 1.987 70.825 68.868 -0.050 0.000 1.021 13 T HN 0.658 nan 8.240 nan 0.000 0.458 14 T N -0.505 114.020 114.554 -0.049 0.000 2.905 14 T HA 0.628 4.978 4.350 0.001 0.000 0.283 14 T C -1.991 172.694 174.700 -0.026 0.000 1.031 14 T CA -2.027 60.050 62.100 -0.038 0.000 1.002 14 T CB 0.957 69.818 68.868 -0.011 0.000 1.200 14 T HN 0.282 nan 8.240 nan 0.000 0.560 15 P HA 0.045 nan 4.420 nan 0.000 0.219 15 P C 1.143 178.447 177.300 0.006 0.000 1.146 15 P CA 0.979 64.076 63.100 -0.005 0.000 0.808 15 P CB 0.134 31.835 31.700 0.003 0.000 0.779 16 R N -2.264 118.249 120.500 0.021 0.000 2.344 16 R HA 0.318 4.658 4.340 0.001 0.000 0.209 16 R C 0.466 176.748 176.300 -0.029 0.000 0.886 16 R CA 0.061 56.181 56.100 0.034 0.000 1.040 16 R CB 0.439 30.821 30.300 0.136 0.000 1.114 16 R HN 0.203 nan 8.270 nan 0.000 0.547 17 L N 0.435 121.630 121.223 -0.047 0.000 2.333 17 L HA 0.462 4.802 4.340 0.001 0.000 0.263 17 L C -0.784 176.030 176.870 -0.093 0.000 1.014 17 L CA -0.938 53.839 54.840 -0.105 0.000 0.820 17 L CB 2.267 44.268 42.059 -0.096 0.000 1.352 17 L HN -0.102 nan 8.230 nan 0.000 0.421 18 Q N 1.793 121.522 119.800 -0.118 0.000 2.337 18 Q HA 0.613 4.953 4.340 0.001 0.000 0.270 18 Q C -1.990 173.936 176.000 -0.124 0.000 1.043 18 Q CA -0.727 55.014 55.803 -0.103 0.000 0.794 18 Q CB 2.212 30.896 28.738 -0.090 0.000 1.281 18 Q HN 0.438 nan 8.270 nan 0.000 0.446 19 L N 3.915 125.065 121.223 -0.121 0.000 2.329 19 L HA 0.556 4.896 4.340 0.001 0.000 0.279 19 L C -0.710 176.070 176.870 -0.149 0.000 1.014 19 L CA 0.001 54.755 54.840 -0.144 0.000 0.814 19 L CB 1.858 43.826 42.059 -0.152 0.000 1.257 19 L HN 0.774 nan 8.230 nan 0.000 0.424 20 Q N 1.876 121.589 119.800 -0.145 0.000 2.578 20 Q HA 0.491 4.832 4.340 0.001 0.000 0.284 20 Q C -1.538 174.382 176.000 -0.134 0.000 0.960 20 Q CA -1.119 54.602 55.803 -0.138 0.000 0.809 20 Q CB 1.529 30.219 28.738 -0.080 0.000 1.462 20 Q HN 0.256 nan 8.270 nan 0.000 0.392 21 L N 3.046 124.160 121.223 -0.182 0.000 2.499 21 L HA 0.247 4.587 4.340 0.001 0.000 0.273 21 L C -2.122 174.733 176.870 -0.026 0.000 1.195 21 L CA -0.901 53.802 54.840 -0.229 0.000 0.882 21 L CB 0.221 41.901 42.059 -0.631 0.000 1.133 21 L HN 0.534 nan 8.230 nan 0.000 0.483 22 P HA 0.118 nan 4.420 nan 0.000 0.276 22 P C -0.479 177.001 177.300 0.301 0.000 1.264 22 P CA -0.432 62.738 63.100 0.116 0.000 0.769 22 P CB 0.212 31.945 31.700 0.056 0.000 0.840 23 T N -0.508 114.207 114.554 0.268 0.000 2.726 23 T HA 0.047 4.398 4.350 0.001 0.000 0.294 23 T C 1.304 176.061 174.700 0.094 0.000 1.013 23 T CA -0.317 61.894 62.100 0.185 0.000 0.996 23 T CB 0.714 69.629 68.868 0.078 0.000 1.016 23 T HN 0.444 nan 8.240 nan 0.000 0.529 24 E N 0.047 120.279 120.200 0.052 0.000 2.070 24 E HA -0.275 4.076 4.350 0.001 0.000 0.197 24 E C 1.994 178.610 176.600 0.026 0.000 1.004 24 E CA 1.702 58.127 56.400 0.041 0.000 0.805 24 E CB -0.173 29.555 29.700 0.047 0.000 0.744 24 E HN 0.778 nan 8.360 nan 0.000 0.451 25 E N 0.532 120.746 120.200 0.023 0.000 2.051 25 E HA -0.165 4.185 4.350 0.001 0.000 0.192 25 E C 2.099 178.710 176.600 0.017 0.000 0.991 25 E CA 1.299 57.709 56.400 0.018 0.000 0.799 25 E CB -0.315 29.392 29.700 0.011 0.000 0.748 25 E HN 0.374 nan 8.360 nan 0.000 0.449 26 L N -0.541 120.695 121.223 0.021 0.000 2.093 26 L HA -0.195 4.145 4.340 0.001 0.000 0.208 26 L C 2.631 179.513 176.870 0.020 0.000 1.085 26 L CA 0.951 55.799 54.840 0.014 0.000 0.755 26 L CB -0.448 41.618 42.059 0.012 0.000 0.904 26 L HN 0.282 nan 8.230 nan 0.000 0.435 27 C N 0.011 119.323 119.300 0.019 0.000 2.413 27 C HA -0.183 4.277 4.460 0.001 0.000 0.276 27 C C 2.435 177.429 174.990 0.007 0.000 1.248 27 C CA 0.833 59.851 59.018 0.000 0.000 1.742 27 C CB -0.747 26.954 27.740 -0.065 0.000 2.017 27 C HN 0.548 nan 8.230 nan 0.000 0.481 28 D N -0.071 120.333 120.400 0.007 0.000 2.149 28 D HA -0.099 4.542 4.640 0.001 0.000 0.201 28 D C 2.327 178.648 176.300 0.036 0.000 0.972 28 D CA 0.963 54.973 54.000 0.017 0.000 0.835 28 D CB -0.500 40.311 40.800 0.018 0.000 0.966 28 D HN 0.603 nan 8.370 nan 0.000 0.476 29 Q N 0.036 119.858 119.800 0.037 0.000 2.084 29 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 29 Q C 2.432 178.483 176.000 0.086 0.000 0.978 29 Q CA 0.717 56.548 55.803 0.047 0.000 0.844 29 Q CB -0.046 28.704 28.738 0.020 0.000 0.898 29 Q HN 0.316 nan 8.270 nan 0.000 0.426 30 L N 0.161 121.447 121.223 0.106 0.000 2.046 30 L HA -0.211 4.129 4.340 0.001 0.000 0.208 30 L C 2.285 179.292 176.870 0.228 0.000 1.077 30 L CA 1.025 56.003 54.840 0.230 0.000 0.747 30 L CB -0.376 41.842 42.059 0.264 0.000 0.896 30 L HN 0.262 nan 8.230 nan 0.000 0.432 31 I N -0.278 120.359 120.570 0.112 0.000 2.226 31 I HA -0.284 3.887 4.170 0.001 0.000 0.245 31 I C 2.079 178.229 176.117 0.054 0.000 1.100 31 I CA 1.098 62.428 61.300 0.051 0.000 1.374 31 I CB -0.465 37.544 38.000 0.015 0.000 1.057 31 I HN 0.251 nan 8.210 nan 0.000 0.413 32 D N 0.568 121.009 120.400 0.069 0.000 2.158 32 D HA -0.170 4.471 4.640 0.001 0.000 0.197 32 D C 2.205 178.565 176.300 0.101 0.000 0.995 32 D CA 1.685 55.728 54.000 0.072 0.000 0.846 32 D CB -0.526 40.317 40.800 0.072 0.000 0.941 32 D HN 0.288 nan 8.370 nan 0.000 0.456 33 T N 0.837 115.485 114.554 0.157 0.000 2.777 33 T HA -0.044 4.306 4.350 0.001 0.000 0.266 33 T C 2.226 177.034 174.700 0.179 0.000 1.040 33 T CA 0.482 62.723 62.100 0.236 0.000 1.141 33 T CB -0.186 68.893 68.868 0.351 0.000 0.868 33 T HN 0.159 nan 8.240 nan 0.000 0.444 34 I N 0.472 121.098 120.570 0.093 0.000 2.286 34 I HA -0.059 4.111 4.170 0.001 0.000 0.248 34 I C 0.982 177.081 176.117 -0.029 0.000 1.115 34 I CA 0.835 62.097 61.300 -0.063 0.000 1.392 34 I CB -0.310 37.556 38.000 -0.224 0.000 1.065 34 I HN 0.144 nan 8.210 nan 0.000 0.418 58 L N 1.998 123.237 121.223 0.025 0.000 2.083 58 L HA 0.072 4.412 4.340 0.001 0.000 0.209 58 L C -0.956 175.911 176.870 -0.006 0.000 1.083 58 L CA 2.233 57.065 54.840 -0.014 0.000 0.752 58 L CB -1.312 40.717 42.059 -0.050 0.000 0.899 58 L HN 0.002 nan 8.230 nan 0.000 0.433 59 P HA -0.214 nan 4.420 nan 0.000 0.214 59 P C 1.776 179.112 177.300 0.060 0.000 1.162 59 P CA 1.386 64.506 63.100 0.033 0.000 0.879 59 P CB -0.234 31.501 31.700 0.059 0.000 0.786 60 F N 0.976 120.926 119.950 0.000 0.000 2.102 60 F HA -0.170 4.358 4.527 0.000 0.000 0.298 60 F C 1.802 177.624 175.800 0.037 0.000 1.105 60 F CA 1.507 59.527 58.000 0.033 0.000 1.239 60 F CB -0.982 38.062 39.000 0.073 0.000 0.991 60 F HN -0.187 nan 8.300 nan 0.000 0.474 61 N N -0.088 118.588 118.700 -0.040 0.000 2.137 61 N HA -0.172 4.569 4.740 0.001 0.000 0.190 61 N C 1.807 177.228 175.510 -0.148 0.000 1.017 61 N CA 2.023 55.003 53.050 -0.117 0.000 0.859 61 N CB -1.005 37.466 38.487 -0.027 0.000 1.002 61 N HN 0.332 nan 8.380 nan 0.000 0.428 62 T N 1.950 116.425 114.554 -0.131 0.000 2.701 62 T HA 0.035 4.385 4.350 0.001 0.000 0.263 62 T C 2.208 176.812 174.700 -0.160 0.000 1.040 62 T CA 0.602 62.640 62.100 -0.103 0.000 1.147 62 T CB -0.290 68.521 68.868 -0.095 0.000 0.865 62 T HN 0.116 nan 8.240 nan 0.000 0.426 63 L N 0.866 121.897 121.223 -0.321 0.000 2.012 63 L HA -0.141 4.199 4.340 0.001 0.000 0.210 63 L C 2.901 179.421 176.870 -0.584 0.000 1.073 63 L CA 1.223 55.673 54.840 -0.649 0.000 0.748 63 L CB -0.743 40.793 42.059 -0.871 0.000 0.891 63 L HN 0.274 nan 8.230 nan 0.000 0.431 64 S N -0.917 114.516 115.700 -0.445 0.000 2.359 64 S HA -0.307 4.163 4.470 0.001 0.000 0.224 64 S C 2.083 176.704 174.600 0.036 0.000 1.035 64 S CA 1.830 59.927 58.200 -0.173 0.000 1.018 64 S CB -0.289 62.602 63.200 -0.514 0.000 0.876 64 S HN 0.589 nan 8.310 nan 0.000 0.448 65 H N 0.617 119.628 119.070 -0.099 0.000 2.353 65 H HA 0.108 4.665 4.556 0.001 0.000 0.300 65 H C 1.939 177.283 175.328 0.027 0.000 1.090 65 H CA 1.960 57.998 56.048 -0.016 0.000 1.327 65 H CB -0.363 29.385 29.762 -0.024 0.000 1.383 65 H HN 0.356 nan 8.280 nan 0.000 0.508 66 L N -1.224 119.963 121.223 -0.059 0.000 2.027 66 L HA -0.184 4.156 4.340 0.001 0.000 0.206 66 L C 2.308 179.186 176.870 0.014 0.000 1.074 66 L CA 0.717 55.510 54.840 -0.080 0.000 0.745 66 L CB -0.493 41.512 42.059 -0.091 0.000 0.898 66 L HN 0.405 nan 8.230 nan 0.000 0.433 67 W N 0.904 122.193 121.300 -0.019 0.000 2.317 67 W HA -0.241 4.420 4.660 0.000 0.000 0.318 67 W C 2.683 179.188 176.519 -0.024 0.000 1.227 67 W CA 1.335 58.676 57.345 -0.007 0.000 1.269 67 W CB -0.994 28.457 29.460 -0.015 0.000 1.155 67 W HN 0.314 nan 8.180 nan 0.000 0.484 68 Q N -0.382 119.536 119.800 0.198 0.000 2.084 68 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 68 Q C 2.252 178.275 176.000 0.039 0.000 0.978 68 Q CA 1.802 57.657 55.803 0.086 0.000 0.844 68 Q CB -0.463 28.310 28.738 0.059 0.000 0.898 68 Q HN 0.436 nan 8.270 nan 0.000 0.426 69 Q N 0.225 120.008 119.800 -0.028 0.000 2.050 69 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 69 Q C 2.204 178.273 176.000 0.115 0.000 0.980 69 Q CA 1.145 56.949 55.803 0.002 0.000 0.840 69 Q CB -0.145 28.547 28.738 -0.078 0.000 0.898 69 Q HN 0.371 nan 8.270 nan 0.000 0.424 70 L N 0.202 121.502 121.223 0.129 0.000 2.012 70 L HA -0.204 4.136 4.340 0.001 0.000 0.210 70 L C 2.487 179.424 176.870 0.113 0.000 1.073 70 L CA 1.173 56.113 54.840 0.167 0.000 0.748 70 L CB -0.585 41.599 42.059 0.208 0.000 0.891 70 L HN 0.217 nan 8.230 nan 0.000 0.431 71 A N -0.118 122.752 122.820 0.082 0.000 2.014 71 A HA -0.026 4.294 4.320 0.001 0.000 0.218 71 A C 2.194 179.796 177.584 0.030 0.000 1.163 71 A CA 1.375 53.417 52.037 0.009 0.000 0.652 71 A CB -0.842 18.163 19.000 0.007 0.000 0.808 71 A HN 0.450 nan 8.150 nan 0.000 0.449 72 G N -1.790 107.059 108.800 0.082 0.000 2.985 72 G HA2 0.231 4.191 3.960 0.001 0.000 0.209 72 G HA3 0.231 4.191 3.960 0.001 0.000 0.209 72 G C 0.263 175.243 174.900 0.133 0.000 1.165 72 G CA -0.439 44.710 45.100 0.081 0.000 0.776 72 G HN 0.382 nan 8.290 nan 0.000 0.541 73 F N 1.877 121.870 119.950 0.072 0.000 2.590 73 F HA 0.364 4.891 4.527 0.001 0.000 0.389 73 F C 0.479 176.353 175.800 0.122 0.000 1.049 73 F CA 0.339 58.431 58.000 0.154 0.000 1.199 73 F CB 0.450 39.584 39.000 0.223 0.000 1.058 73 F HN -0.127 nan 8.300 nan 0.000 0.556 74 K N 5.360 125.640 120.400 -0.199 0.000 2.508 74 K HA 0.239 4.559 4.320 0.001 0.000 0.260 74 K C 0.522 177.027 176.600 -0.158 0.000 0.949 74 K CA -1.032 55.233 56.287 -0.037 0.000 0.834 74 K CB 2.134 34.641 32.500 0.011 0.000 1.365 74 K HN 0.591 nan 8.250 nan 0.000 0.437 75 R N 0.841 121.365 120.500 0.039 0.000 2.119 75 R HA -0.187 4.153 4.340 0.001 0.000 0.246 75 R C 0.200 176.636 176.300 0.226 0.000 1.146 75 R CA 2.201 58.384 56.100 0.139 0.000 0.962 75 R CB 0.091 30.484 30.300 0.156 0.000 0.863 75 R HN 0.555 nan 8.270 nan 0.000 0.442 76 D N -0.687 119.781 120.400 0.113 0.000 2.340 76 D HA 0.051 4.691 4.640 0.001 0.000 0.217 76 D C -0.697 175.591 176.300 -0.019 0.000 1.081 76 D CA 0.424 54.468 54.000 0.074 0.000 0.842 76 D CB 0.583 41.413 40.800 0.050 0.000 0.934 76 D HN 0.173 nan 8.370 nan 0.000 0.511 77 D N 0.874 121.238 120.400 -0.060 0.000 2.296 77 D HA 0.048 4.688 4.640 0.001 0.000 0.224 77 D C -1.351 174.865 176.300 -0.141 0.000 1.324 77 D CA -0.639 53.273 54.000 -0.147 0.000 0.940 77 D CB 0.247 41.002 40.800 -0.076 0.000 1.492 77 D HN 0.009 nan 8.370 nan 0.000 0.531 78 W N 1.819 122.975 121.300 -0.241 0.000 3.031 78 W HA 0.770 5.431 4.660 0.001 0.000 0.337 78 W C -1.412 175.049 176.519 -0.096 0.000 1.187 78 W CA -1.267 55.874 57.345 -0.340 0.000 1.166 78 W CB 1.419 30.351 29.460 -0.879 0.000 1.437 78 W HN 0.262 nan 8.180 nan 0.000 0.551 79 S N 2.188 118.110 115.700 0.371 0.000 2.736 79 S HA 0.556 5.026 4.470 0.001 0.000 0.285 79 S C -1.252 173.590 174.600 0.403 0.000 1.163 79 S CA -0.613 57.777 58.200 0.317 0.000 1.025 79 S CB 0.547 63.822 63.200 0.126 0.000 1.030 79 S HN 0.474 nan 8.310 nan 0.000 0.486 80 L N 6.875 128.360 121.223 0.436 0.000 2.272 80 L HA 0.447 4.787 4.340 0.001 0.000 0.284 80 L C -2.194 174.750 176.870 0.124 0.000 1.045 80 L CA -1.900 53.099 54.840 0.265 0.000 0.842 80 L CB 1.389 43.581 42.059 0.222 0.000 1.224 80 L HN 0.473 nan 8.230 nan 0.000 0.430 81 P HA 0.229 nan 4.420 nan 0.000 0.283 81 P C -0.697 176.583 177.300 -0.034 0.000 1.412 81 P CA -0.233 62.887 63.100 0.033 0.000 0.912 81 P CB 0.679 32.408 31.700 0.049 0.000 1.132 82 L N 3.029 124.207 121.223 -0.074 0.000 2.265 82 L HA 0.488 4.828 4.340 0.001 0.000 0.288 82 L C 1.079 177.858 176.870 -0.152 0.000 1.058 82 L CA -0.866 53.898 54.840 -0.126 0.000 0.809 82 L CB 0.954 42.918 42.059 -0.158 0.000 1.179 82 L HN 0.309 nan 8.230 nan 0.000 0.429 83 A N 4.086 126.823 122.820 -0.139 0.000 2.511 83 A HA 0.406 4.726 4.320 0.001 0.000 0.242 83 A C -0.095 177.369 177.584 -0.200 0.000 1.069 83 A CA -0.226 51.709 52.037 -0.170 0.000 0.763 83 A CB 0.271 19.205 19.000 -0.110 0.000 1.001 83 A HN 0.456 nan 8.150 nan 0.000 0.498 84 V N 4.545 124.301 119.914 -0.263 0.000 2.350 84 V HA 0.317 4.437 4.120 0.001 0.000 0.276 84 V C -0.056 175.864 176.094 -0.291 0.000 1.028 84 V CA -0.210 61.932 62.300 -0.263 0.000 0.860 84 V CB 0.836 32.486 31.823 -0.290 0.000 0.990 84 V HN 0.684 nan 8.190 nan 0.000 0.453 85 L N 5.657 126.728 121.223 -0.253 0.000 2.307 85 L HA 0.646 4.987 4.340 0.001 0.000 0.284 85 L C -0.597 176.091 176.870 -0.304 0.000 1.023 85 L CA -0.790 53.895 54.840 -0.258 0.000 0.810 85 L CB 1.886 43.841 42.059 -0.174 0.000 1.231 85 L HN 0.304 nan 8.230 nan 0.000 0.423 86 V N 2.320 122.008 119.914 -0.377 0.000 2.357 86 V HA 0.214 4.334 4.120 0.001 0.000 0.284 86 V C -0.097 175.865 176.094 -0.220 0.000 1.018 86 V CA -0.432 61.644 62.300 -0.373 0.000 0.841 86 V CB 1.242 32.712 31.823 -0.589 0.000 0.991 86 V HN 0.851 nan 8.190 nan 0.000 0.437 87 D N 4.437 124.752 120.400 -0.142 0.000 2.751 87 D HA -0.218 4.422 4.640 0.001 0.000 0.233 87 D C 1.313 177.563 176.300 -0.083 0.000 1.149 87 D CA 1.496 55.445 54.000 -0.085 0.000 0.682 87 D CB -1.043 39.724 40.800 -0.054 0.000 1.068 87 D HN 1.380 nan 8.370 nan 0.000 0.429 88 G N -0.326 108.413 108.800 -0.102 0.000 2.179 88 G HA2 -0.385 3.575 3.960 0.001 0.000 0.260 88 G HA3 -0.385 3.575 3.960 0.001 0.000 0.260 88 G C 0.365 175.209 174.900 -0.093 0.000 0.977 88 G CA 0.561 45.610 45.100 -0.085 0.000 0.641 88 G HN 0.570 nan 8.290 nan 0.000 0.533 89 R N 1.053 121.477 120.500 -0.127 0.000 2.294 89 R HA 0.714 5.055 4.340 0.001 0.000 0.319 89 R C 0.567 176.741 176.300 -0.210 0.000 0.984 89 R CA 0.260 56.280 56.100 -0.133 0.000 0.861 89 R CB 0.753 30.984 30.300 -0.114 0.000 1.104 89 R HN 0.814 nan 8.270 nan 0.000 0.451 90 A N 4.128 126.852 122.820 -0.160 0.000 2.515 90 A HA 0.206 4.526 4.320 0.001 0.000 0.263 90 A C 0.908 178.341 177.584 -0.253 0.000 1.096 90 A CA 0.154 52.077 52.037 -0.190 0.000 0.769 90 A CB -0.087 18.852 19.000 -0.101 0.000 1.040 90 A HN 0.867 nan 8.150 nan 0.000 0.505 91 V N 0.748 120.420 119.914 -0.404 0.000 3.645 91 V HA 0.653 4.773 4.120 0.001 0.000 0.275 91 V C 0.710 176.615 176.094 -0.316 0.000 1.356 91 V CA 0.789 62.775 62.300 -0.524 0.000 1.051 91 V CB -0.581 30.602 31.823 -1.067 0.000 0.828 91 V HN 1.607 nan 8.190 nan 0.000 0.441 92 G N -0.624 107.859 108.800 -0.529 0.000 2.340 92 G HA2 0.510 4.470 3.960 0.001 0.000 0.299 92 G HA3 0.510 4.470 3.960 0.001 0.000 0.299 92 G C -1.946 172.342 174.900 -1.021 0.000 1.291 92 G CA 0.074 44.522 45.100 -1.087 0.000 0.841 92 G HN 0.424 nan 8.290 nan 0.000 0.500 93 V N 0.385 119.521 119.914 -1.297 0.000 2.638 93 V HA 0.666 4.786 4.120 0.001 0.000 0.306 93 V C -0.696 175.137 176.094 -0.434 0.000 1.052 93 V CA -0.567 61.295 62.300 -0.729 0.000 0.885 93 V CB 1.668 33.139 31.823 -0.586 0.000 0.999 93 V HN 0.840 nan 8.190 nan 0.000 0.424 94 Q N 3.526 123.183 119.800 -0.238 0.000 2.357 94 Q HA 0.748 5.088 4.340 0.001 0.000 0.266 94 Q C -0.546 175.420 176.000 -0.056 0.000 1.021 94 Q CA -0.111 55.621 55.803 -0.119 0.000 0.784 94 Q CB 1.649 30.331 28.738 -0.093 0.000 1.243 94 Q HN 0.974 nan 8.270 nan 0.000 0.465 95 A N 3.700 126.521 122.820 0.002 0.000 2.312 95 A HA 0.763 5.084 4.320 0.001 0.000 0.326 95 A C -1.469 176.160 177.584 0.075 0.000 1.172 95 A CA -0.583 51.486 52.037 0.053 0.000 0.821 95 A CB 0.839 19.895 19.000 0.094 0.000 1.166 95 A HN 0.696 nan 8.150 nan 0.000 0.493 96 L N 1.976 123.278 121.223 0.131 0.000 2.386 96 L HA 0.758 5.098 4.340 0.001 0.000 0.271 96 L C 0.081 177.105 176.870 0.256 0.000 0.993 96 L CA 0.407 55.355 54.840 0.180 0.000 0.819 96 L CB 2.115 44.321 42.059 0.244 0.000 1.294 96 L HN 0.976 nan 8.230 nan 0.000 0.414 97 S N 2.075 117.767 115.700 -0.013 0.000 2.638 97 S HA 0.938 5.409 4.470 0.001 0.000 0.274 97 S C -0.903 173.219 174.600 -0.797 0.000 1.157 97 S CA -0.626 57.373 58.200 -0.335 0.000 0.826 97 S CB 1.788 64.905 63.200 -0.139 0.000 1.139 97 S HN 0.796 nan 8.310 nan 0.000 0.474 98 S N -0.063 114.937 115.700 -1.167 0.000 2.560 98 S HA 0.466 4.936 4.470 0.001 0.000 0.283 98 S C -1.916 172.269 174.600 -0.691 0.000 1.141 98 S CA -0.751 56.920 58.200 -0.882 0.000 0.902 98 S CB 1.290 63.925 63.200 -0.941 0.000 1.104 98 S HN 0.957 nan 8.310 nan 0.000 0.454 99 K N 2.467 122.672 120.400 -0.326 0.000 2.206 99 K HA 0.411 4.732 4.320 0.001 0.000 0.264 99 K C -0.735 175.812 176.600 -0.088 0.000 0.967 99 K CA -0.253 55.920 56.287 -0.189 0.000 0.844 99 K CB 0.503 32.929 32.500 -0.124 0.000 1.099 99 K HN 0.690 nan 8.250 nan 0.000 0.441 100 D N 3.636 124.015 120.400 -0.034 0.000 2.870 100 D HA -0.236 4.405 4.640 0.001 0.000 0.228 100 D C 0.427 176.760 176.300 0.055 0.000 1.147 100 D CA 0.714 54.724 54.000 0.017 0.000 0.757 100 D CB -1.238 39.556 40.800 -0.010 0.000 1.091 100 D HN 0.609 nan 8.370 nan 0.000 0.429 101 F N 1.024 120.962 119.950 -0.020 0.000 2.087 101 F HA -0.137 4.391 4.527 0.000 0.000 0.299 101 F C -0.798 175.056 175.800 0.091 0.000 1.100 101 F CA 1.865 59.898 58.000 0.054 0.000 1.226 101 F CB -1.023 38.120 39.000 0.238 0.000 0.983 101 F HN 0.109 nan 8.300 nan 0.000 0.479 102 P HA -0.146 nan 4.420 nan 0.000 0.221 102 P C 1.666 178.877 177.300 -0.148 0.000 1.145 102 P CA 1.754 64.811 63.100 -0.073 0.000 0.795 102 P CB -0.069 31.680 31.700 0.082 0.000 0.775 103 I N -1.591 118.911 120.570 -0.113 0.000 2.556 103 I HA -0.086 4.084 4.170 0.001 0.000 0.251 103 I C 2.211 178.247 176.117 -0.135 0.000 1.105 103 I CA 1.619 62.860 61.300 -0.098 0.000 1.436 103 I CB -0.873 37.098 38.000 -0.047 0.000 1.139 103 I HN 0.000 nan 8.210 nan 0.000 0.438 104 T N -2.294 112.174 114.554 -0.142 0.000 3.014 104 T HA 0.002 4.352 4.350 0.001 0.000 0.263 104 T C 1.129 175.718 174.700 -0.184 0.000 1.078 104 T CA -0.057 61.973 62.100 -0.117 0.000 1.135 104 T CB 0.046 68.879 68.868 -0.059 0.000 0.895 104 T HN 0.130 nan 8.240 nan 0.000 0.480 105 R N 0.964 121.208 120.500 -0.428 0.000 3.627 105 R HA -0.149 4.192 4.340 0.001 0.000 0.281 105 R C -0.134 176.114 176.300 -0.086 0.000 1.140 105 R CA 0.732 56.474 56.100 -0.597 0.000 0.761 105 R CB -2.633 27.453 30.300 -0.357 0.000 1.181 105 R HN 0.802 nan 8.270 nan 0.000 0.472 106 Q N 0.375 120.215 119.800 0.066 0.000 2.337 106 Q HA 0.569 4.910 4.340 0.001 0.000 0.266 106 Q C -0.292 175.807 176.000 0.165 0.000 1.023 106 Q CA -0.685 55.187 55.803 0.115 0.000 0.829 106 Q CB 2.094 30.859 28.738 0.045 0.000 1.306 106 Q HN 0.162 nan 8.270 nan 0.000 0.449 107 V N -0.168 119.779 119.914 0.055 0.000 3.046 107 V HA 0.740 4.860 4.120 0.001 0.000 0.316 107 V C -1.131 174.936 176.094 -0.044 0.000 1.104 107 V CA -0.813 61.450 62.300 -0.063 0.000 1.006 107 V CB 2.079 33.828 31.823 -0.124 0.000 1.058 107 V HN 0.878 nan 8.190 nan 0.000 0.440 108 D N 0.641 121.000 120.400 -0.069 0.000 2.527 108 D HA 0.778 5.419 4.640 0.001 0.000 0.233 108 D C -0.579 175.725 176.300 0.007 0.000 1.063 108 D CA 0.070 54.065 54.000 -0.009 0.000 0.880 108 D CB 2.487 43.267 40.800 -0.033 0.000 1.457 108 D HN 1.176 nan 8.370 nan 0.000 0.475 109 S N 0.637 116.365 115.700 0.048 0.000 2.599 109 S HA 0.951 5.421 4.470 0.001 0.000 0.287 109 S C -0.165 174.460 174.600 0.041 0.000 1.105 109 S CA -0.807 57.424 58.200 0.051 0.000 0.899 109 S CB 1.881 65.125 63.200 0.072 0.000 1.100 109 S HN 0.603 nan 8.310 nan 0.000 0.482 110 G N 0.040 108.870 108.800 0.050 0.000 2.660 110 G HA2 0.758 4.719 3.960 0.001 0.000 0.294 110 G HA3 0.758 4.719 3.960 0.001 0.000 0.294 110 G C -1.033 173.907 174.900 0.067 0.000 1.369 110 G CA -0.435 44.700 45.100 0.058 0.000 0.912 110 G HN 1.659 nan 8.290 nan 0.000 0.479 111 S N -0.402 115.352 115.700 0.089 0.000 2.588 111 S HA 0.842 5.313 4.470 0.001 0.000 0.269 111 S C -1.410 173.302 174.600 0.187 0.000 1.157 111 S CA -0.952 57.282 58.200 0.057 0.000 0.824 111 S CB 1.710 64.910 63.200 0.001 0.000 1.126 111 S HN 1.681 nan 8.310 nan 0.000 0.464 112 W N 0.424 121.754 121.300 0.051 0.000 3.118 112 W HA 0.827 5.487 4.660 0.000 0.000 0.328 112 W C -2.736 173.823 176.519 0.067 0.000 1.239 112 W CA -1.079 56.301 57.345 0.059 0.000 1.176 112 W CB 1.166 30.659 29.460 0.054 0.000 1.433 112 W HN 0.825 nan 8.180 nan 0.000 0.562 113 L N 2.201 123.663 121.223 0.397 0.000 2.455 113 L HA 0.717 5.057 4.340 0.001 0.000 0.264 113 L C 0.255 177.413 176.870 0.479 0.000 0.968 113 L CA -0.193 54.798 54.840 0.253 0.000 0.827 113 L CB 1.776 43.946 42.059 0.185 0.000 1.317 113 L HN 0.734 nan 8.230 nan 0.000 0.407 114 G N 3.504 112.622 108.800 0.529 0.000 2.491 114 G HA2 0.185 4.146 3.960 0.001 0.000 0.238 114 G HA3 0.185 4.146 3.960 0.001 0.000 0.238 114 G C 0.910 176.021 174.900 0.352 0.000 1.277 114 G CA -0.413 45.002 45.100 0.524 0.000 0.851 114 G HN 0.743 nan 8.290 nan 0.000 0.573 115 L N 1.836 123.182 121.223 0.206 0.000 2.021 115 L HA -0.165 4.176 4.340 0.001 0.000 0.215 115 L C 2.995 179.896 176.870 0.052 0.000 1.074 115 L CA 2.529 57.435 54.840 0.110 0.000 0.760 115 L CB -0.501 41.593 42.059 0.057 0.000 0.889 115 L HN 0.913 nan 8.230 nan 0.000 0.433 116 R N -2.218 118.233 120.500 -0.081 0.000 2.307 116 R HA -0.139 4.201 4.340 0.001 0.000 0.199 116 R C 1.290 177.430 176.300 -0.267 0.000 1.000 116 R CA 0.895 56.862 56.100 -0.222 0.000 1.023 116 R CB -0.399 29.688 30.300 -0.356 0.000 0.908 116 R HN 0.299 nan 8.270 nan 0.000 0.473 117 Y N 0.980 121.421 120.300 0.235 0.000 2.458 117 Y HA 0.270 4.821 4.550 0.000 0.000 0.256 117 Y C 0.424 176.574 175.900 0.417 0.000 1.159 117 Y CA -0.584 57.729 58.100 0.354 0.000 1.261 117 Y CB 0.165 38.786 38.460 0.268 0.000 1.119 117 Y HN 0.063 nan 8.280 nan 0.000 0.524 118 Q N -0.164 119.839 119.800 0.339 0.000 2.368 118 Q HA 0.381 4.721 4.340 0.001 0.000 0.237 118 Q C 1.165 177.192 176.000 0.046 0.000 0.987 118 Q CA 0.577 56.502 55.803 0.203 0.000 0.896 118 Q CB 0.654 29.473 28.738 0.136 0.000 1.241 118 Q HN 0.520 nan 8.270 nan 0.000 0.485 119 G N 0.748 109.517 108.800 -0.051 0.000 2.143 119 G HA2 -0.287 3.673 3.960 0.001 0.000 0.249 119 G HA3 -0.287 3.673 3.960 0.001 0.000 0.249 119 G C 0.103 174.758 174.900 -0.409 0.000 0.981 119 G CA 0.510 45.481 45.100 -0.216 0.000 0.665 119 G HN 0.826 nan 8.290 nan 0.000 0.528 120 H N -0.866 118.087 119.070 -0.194 0.000 2.672 120 H HA 0.436 4.992 4.556 0.001 0.000 0.277 120 H C 1.937 176.984 175.328 -0.469 0.000 1.074 120 H CA 0.618 56.429 56.048 -0.395 0.000 1.173 120 H CB 0.803 30.152 29.762 -0.689 0.000 1.558 120 H HN 1.141 nan 8.280 nan 0.000 0.539 121 G N 0.407 109.098 108.800 -0.182 0.000 2.148 121 G HA2 -0.414 3.547 3.960 0.001 0.000 0.254 121 G HA3 -0.414 3.547 3.960 0.001 0.000 0.254 121 G C 0.519 175.407 174.900 -0.019 0.000 0.981 121 G CA 0.703 45.746 45.100 -0.094 0.000 0.670 121 G HN 0.397 nan 8.290 nan 0.000 0.528 122 Y N 0.454 120.807 120.300 0.088 0.000 2.224 122 Y HA 0.068 4.619 4.550 0.000 0.000 0.289 122 Y C 2.899 178.815 175.900 0.027 0.000 1.146 122 Y CA 1.354 59.483 58.100 0.050 0.000 1.182 122 Y CB -1.011 37.479 38.460 0.051 0.000 0.983 122 Y HN 0.257 nan 8.280 nan 0.000 0.524 123 G N -0.708 108.198 108.800 0.177 0.000 2.459 123 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 123 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 123 G C 1.787 176.734 174.900 0.078 0.000 1.183 123 G CA 1.788 46.949 45.100 0.102 0.000 0.776 123 G HN 0.358 nan 8.290 nan 0.000 0.552 124 T N 0.156 114.753 114.554 0.071 0.000 2.746 124 T HA -0.063 4.287 4.350 0.001 0.000 0.267 124 T C 2.132 176.888 174.700 0.093 0.000 1.039 124 T CA 1.524 63.666 62.100 0.070 0.000 1.142 124 T CB -0.134 68.763 68.868 0.049 0.000 0.866 124 T HN 0.507 nan 8.240 nan 0.000 0.444 125 E N 1.037 121.297 120.200 0.100 0.000 2.072 125 E HA -0.132 4.218 4.350 0.001 0.000 0.191 125 E C 2.346 179.000 176.600 0.090 0.000 0.985 125 E CA 1.072 57.534 56.400 0.102 0.000 0.801 125 E CB -0.160 29.616 29.700 0.126 0.000 0.750 125 E HN 0.621 nan 8.360 nan 0.000 0.452 126 M N -0.508 119.139 119.600 0.079 0.000 2.229 126 M HA -0.038 4.442 4.480 0.001 0.000 0.264 126 M C 2.205 178.538 176.300 0.055 0.000 1.063 126 M CA 1.352 56.673 55.300 0.036 0.000 1.114 126 M CB -0.228 32.366 32.600 -0.010 0.000 1.387 126 M HN -0.131 nan 8.290 nan 0.000 0.420 127 R N 1.301 121.851 120.500 0.084 0.000 2.073 127 R HA 0.029 4.370 4.340 0.001 0.000 0.234 127 R C 2.438 178.843 176.300 0.174 0.000 1.134 127 R CA 2.130 58.305 56.100 0.124 0.000 0.952 127 R CB -0.901 29.485 30.300 0.144 0.000 0.850 127 R HN 0.563 nan 8.270 nan 0.000 0.433 128 A N 0.307 123.237 122.820 0.184 0.000 1.917 128 A HA -0.178 4.142 4.320 0.001 0.000 0.219 128 A C 2.368 180.101 177.584 0.249 0.000 1.182 128 A CA 2.064 54.247 52.037 0.244 0.000 0.633 128 A CB -1.182 17.932 19.000 0.189 0.000 0.819 128 A HN 0.508 nan 8.150 nan 0.000 0.448 129 A N -0.139 122.775 122.820 0.156 0.000 1.883 129 A HA -0.052 4.268 4.320 0.001 0.000 0.217 129 A C 2.343 180.021 177.584 0.156 0.000 1.186 129 A CA 2.542 54.658 52.037 0.131 0.000 0.624 129 A CB -1.341 17.685 19.000 0.043 0.000 0.822 129 A HN 1.199 nan 8.150 nan 0.000 0.444 130 V N -2.136 117.839 119.914 0.102 0.000 2.626 130 V HA -0.121 3.999 4.120 0.001 0.000 0.252 130 V C 2.226 178.356 176.094 0.060 0.000 1.067 130 V CA 1.776 64.126 62.300 0.083 0.000 1.081 130 V CB -0.913 30.935 31.823 0.041 0.000 0.686 130 V HN 0.434 nan 8.190 nan 0.000 0.468 131 L N -1.280 119.988 121.223 0.075 0.000 2.109 131 L HA -0.048 4.293 4.340 0.001 0.000 0.207 131 L C 2.621 179.385 176.870 -0.175 0.000 1.086 131 L CA 2.068 56.858 54.840 -0.084 0.000 0.760 131 L CB -0.720 41.426 42.059 0.145 0.000 0.910 131 L HN 0.406 nan 8.230 nan 0.000 0.437 132 Y N 0.295 120.639 120.300 0.073 0.000 2.128 132 Y HA -0.375 4.176 4.550 0.000 0.000 0.284 132 Y C 2.475 178.314 175.900 -0.102 0.000 1.154 132 Y CA 1.836 60.007 58.100 0.119 0.000 1.149 132 Y CB -0.403 38.223 38.460 0.276 0.000 0.976 132 Y HN 0.107 nan 8.280 nan 0.000 0.505 133 F N 0.561 120.436 119.950 -0.126 0.000 2.095 133 F HA -0.207 4.320 4.527 0.000 0.000 0.298 133 F C 2.337 177.808 175.800 -0.547 0.000 1.104 133 F CA 1.771 59.566 58.000 -0.343 0.000 1.232 133 F CB -1.029 37.810 39.000 -0.267 0.000 0.987 133 F HN 0.102 nan 8.300 nan 0.000 0.475 134 A N -0.005 122.472 122.820 -0.572 0.000 1.865 134 A HA -0.179 4.142 4.320 0.001 0.000 0.217 134 A C 2.083 179.156 177.584 -0.851 0.000 1.191 134 A CA 2.029 53.601 52.037 -0.775 0.000 0.623 134 A CB -1.441 17.105 19.000 -0.757 0.000 0.826 134 A HN 0.422 nan 8.150 nan 0.000 0.444 135 F N -0.502 118.990 119.950 -0.762 0.000 2.179 135 F HA 0.164 4.691 4.527 0.000 0.000 0.292 135 F C 2.763 178.155 175.800 -0.679 0.000 1.089 135 F CA 0.788 58.296 58.000 -0.821 0.000 1.295 135 F CB -0.643 37.446 39.000 -1.518 0.000 1.041 135 F HN 0.241 nan 8.300 nan 0.000 0.487 136 A N -0.629 121.792 122.820 -0.664 0.000 1.975 136 A HA -0.005 4.316 4.320 0.001 0.000 0.215 136 A C 2.047 179.308 177.584 -0.537 0.000 1.170 136 A CA 1.172 52.851 52.037 -0.597 0.000 0.656 136 A CB -0.197 18.162 19.000 -1.068 0.000 0.821 136 A HN 0.229 nan 8.150 nan 0.000 0.449 137 E N -0.109 119.624 120.200 -0.778 0.000 2.175 137 E HA 0.143 4.494 4.350 0.001 0.000 0.195 137 E C 1.913 178.040 176.600 -0.789 0.000 0.934 137 E CA 0.369 56.214 56.400 -0.924 0.000 0.870 137 E CB -0.418 28.289 29.700 -1.655 0.000 0.838 137 E HN 0.545 nan 8.360 nan 0.000 0.474 138 L N 1.017 121.667 121.223 -0.956 0.000 2.376 138 L HA 0.011 4.352 4.340 0.001 0.000 0.219 138 L C 0.134 176.963 176.870 -0.069 0.000 1.133 138 L CA 0.498 55.011 54.840 -0.545 0.000 0.816 138 L CB -0.457 41.111 42.059 -0.819 0.000 0.933 138 L HN 0.132 nan 8.230 nan 0.000 0.449 139 E N -0.692 119.411 120.200 -0.162 0.000 2.389 139 E HA -0.209 4.141 4.350 0.001 0.000 0.243 139 E C 0.425 177.064 176.600 0.065 0.000 1.154 139 E CA 0.152 56.532 56.400 -0.034 0.000 0.723 139 E CB -1.409 28.288 29.700 -0.006 0.000 1.261 139 E HN 0.518 nan 8.360 nan 0.000 0.390 140 A N 0.680 123.542 122.820 0.069 0.000 2.466 140 A HA 0.052 4.372 4.320 0.001 0.000 0.238 140 A C 1.316 179.008 177.584 0.180 0.000 1.074 140 A CA 0.306 52.414 52.037 0.118 0.000 0.774 140 A CB 0.413 19.280 19.000 -0.221 0.000 1.015 140 A HN 0.291 nan 8.150 nan 0.000 0.498 141 Q N -0.360 119.535 119.800 0.159 0.000 2.402 141 Q HA 0.212 4.552 4.340 0.001 0.000 0.231 141 Q C -0.425 175.764 176.000 0.315 0.000 0.888 141 Q CA 0.707 56.635 55.803 0.208 0.000 0.938 141 Q CB 0.646 29.428 28.738 0.072 0.000 1.086 141 Q HN 0.519 nan 8.270 nan 0.000 0.543 142 V N 0.281 120.349 119.914 0.257 0.000 2.888 142 V HA 0.733 4.853 4.120 0.001 0.000 0.309 142 V C -1.161 175.011 176.094 0.131 0.000 1.114 142 V CA -1.041 61.401 62.300 0.237 0.000 0.940 142 V CB 1.939 33.841 31.823 0.132 0.000 1.021 142 V HN 0.132 nan 8.190 nan 0.000 0.426 143 A N 2.144 125.062 122.820 0.165 0.000 2.355 143 A HA 0.951 5.271 4.320 0.001 0.000 0.317 143 A C -0.124 177.591 177.584 0.218 0.000 1.094 143 A CA -0.314 51.761 52.037 0.063 0.000 0.764 143 A CB 1.738 20.691 19.000 -0.079 0.000 1.230 143 A HN 1.057 nan 8.150 nan 0.000 0.448 144 T N -1.119 113.565 114.554 0.217 0.000 2.942 144 T HA 0.853 5.204 4.350 0.001 0.000 0.289 144 T C -0.043 174.816 174.700 0.264 0.000 1.044 144 T CA -0.423 61.844 62.100 0.277 0.000 1.023 144 T CB 1.708 70.662 68.868 0.143 0.000 1.123 144 T HN 1.284 nan 8.240 nan 0.000 0.512 145 S N -0.202 115.631 115.700 0.221 0.000 2.656 145 S HA 0.808 5.278 4.470 0.001 0.000 0.273 145 S C -1.767 172.915 174.600 0.138 0.000 1.168 145 S CA -1.067 57.191 58.200 0.097 0.000 0.817 145 S CB 1.408 64.533 63.200 -0.124 0.000 1.146 145 S HN 1.238 nan 8.310 nan 0.000 0.475 146 R N 0.267 120.819 120.500 0.086 0.000 2.680 146 R HA 0.830 5.170 4.340 0.001 0.000 0.269 146 R C -1.723 174.590 176.300 0.022 0.000 1.026 146 R CA -0.773 55.348 56.100 0.034 0.000 0.889 146 R CB 1.355 31.583 30.300 -0.119 0.000 1.241 146 R HN 0.431 nan 8.270 nan 0.000 0.463 147 S N 1.190 116.909 115.700 0.032 0.000 2.541 147 S HA 0.515 4.985 4.470 0.001 0.000 0.280 147 S C -0.994 173.552 174.600 -0.091 0.000 1.112 147 S CA -0.693 57.511 58.200 0.006 0.000 0.925 147 S CB 0.783 64.115 63.200 0.221 0.000 1.067 147 S HN 0.376 nan 8.310 nan 0.000 0.479 148 F N 1.877 121.863 119.950 0.059 0.000 2.602 148 F HA 0.029 4.556 4.527 0.000 0.000 0.367 148 F C 1.983 177.810 175.800 0.044 0.000 1.126 148 F CA -0.302 57.719 58.000 0.036 0.000 1.321 148 F CB 0.274 39.291 39.000 0.029 0.000 1.094 148 F HN 0.452 nan 8.300 nan 0.000 0.594 149 V N -0.541 119.510 119.914 0.228 0.000 2.867 149 V HA -0.183 3.937 4.120 0.001 0.000 0.260 149 V C 1.061 177.227 176.094 0.119 0.000 1.099 149 V CA 1.769 64.149 62.300 0.135 0.000 1.122 149 V CB -0.884 30.991 31.823 0.088 0.000 0.708 149 V HN 0.817 nan 8.190 nan 0.000 0.490 150 D N -0.353 120.126 120.400 0.132 0.000 2.427 150 D HA 0.089 4.729 4.640 0.001 0.000 0.224 150 D C 0.504 176.862 176.300 0.097 0.000 1.157 150 D CA -0.143 53.907 54.000 0.082 0.000 0.828 150 D CB -0.671 40.149 40.800 0.034 0.000 0.974 150 D HN 0.502 nan 8.370 nan 0.000 0.498 151 N N 1.389 120.174 118.700 0.142 0.000 3.012 151 N HA 0.173 4.913 4.740 0.001 0.000 0.270 151 N C -1.748 173.822 175.510 0.101 0.000 1.469 151 N CA -2.021 51.108 53.050 0.131 0.000 0.928 151 N CB 1.209 39.810 38.487 0.190 0.000 1.219 151 N HN -0.107 nan 8.380 nan 0.000 0.492 152 P HA -0.120 nan 4.420 nan 0.000 0.219 152 P C 1.050 178.372 177.300 0.036 0.000 1.146 152 P CA 0.781 63.915 63.100 0.057 0.000 0.808 152 P CB 0.333 32.059 31.700 0.042 0.000 0.779 153 A N 0.437 123.279 122.820 0.037 0.000 1.908 153 A HA -0.194 4.126 4.320 0.001 0.000 0.218 153 A C 2.662 180.251 177.584 0.007 0.000 1.181 153 A CA 2.386 54.437 52.037 0.023 0.000 0.627 153 A CB -1.595 17.427 19.000 0.036 0.000 0.818 153 A HN 0.314 nan 8.150 nan 0.000 0.445 154 S N -0.424 115.287 115.700 0.019 0.000 2.368 154 S HA -0.102 4.368 4.470 0.001 0.000 0.224 154 S C 1.927 176.463 174.600 -0.108 0.000 1.029 154 S CA 1.309 59.497 58.200 -0.019 0.000 0.988 154 S CB -0.577 62.641 63.200 0.030 0.000 0.838 154 S HN 0.478 nan 8.310 nan 0.000 0.462 155 I N 1.827 122.370 120.570 -0.046 0.000 2.226 155 I HA -0.163 4.007 4.170 0.001 0.000 0.245 155 I C 2.910 178.927 176.117 -0.167 0.000 1.100 155 I CA 1.175 62.419 61.300 -0.093 0.000 1.374 155 I CB -0.659 37.407 38.000 0.110 0.000 1.057 155 I HN 0.401 nan 8.210 nan 0.000 0.413 156 A N 0.583 123.358 122.820 -0.075 0.000 1.908 156 A HA -0.158 4.162 4.320 0.001 0.000 0.218 156 A C 2.463 179.995 177.584 -0.086 0.000 1.181 156 A CA 1.793 53.793 52.037 -0.062 0.000 0.627 156 A CB -1.005 17.980 19.000 -0.025 0.000 0.818 156 A HN 0.243 nan 8.150 nan 0.000 0.445 157 V N -0.129 119.727 119.914 -0.095 0.000 2.287 157 V HA -0.268 3.853 4.120 0.001 0.000 0.248 157 V C 2.822 178.838 176.094 -0.131 0.000 1.053 157 V CA 2.459 64.711 62.300 -0.080 0.000 1.027 157 V CB -0.889 30.895 31.823 -0.064 0.000 0.646 157 V HN 0.577 nan 8.190 nan 0.000 0.447 158 S N -0.665 114.818 115.700 -0.360 0.000 2.368 158 S HA -0.174 4.296 4.470 0.001 0.000 0.225 158 S C 2.103 176.586 174.600 -0.195 0.000 1.030 158 S CA 1.195 59.057 58.200 -0.564 0.000 0.999 158 S CB -0.306 61.953 63.200 -1.567 0.000 0.844 158 S HN 0.469 nan 8.310 nan 0.000 0.459 159 R N 1.279 121.662 120.500 -0.196 0.000 2.083 159 R HA 0.018 4.359 4.340 0.001 0.000 0.237 159 R C 2.362 178.634 176.300 -0.047 0.000 1.137 159 R CA 1.146 57.199 56.100 -0.078 0.000 0.951 159 R CB -0.544 29.726 30.300 -0.049 0.000 0.851 159 R HN 0.428 nan 8.270 nan 0.000 0.434 160 R N 0.446 120.931 120.500 -0.026 0.000 2.120 160 R HA -0.007 4.333 4.340 0.001 0.000 0.234 160 R C 1.692 178.014 176.300 0.036 0.000 1.123 160 R CA 0.906 57.008 56.100 0.004 0.000 0.975 160 R CB -0.177 30.131 30.300 0.013 0.000 0.866 160 R HN 0.304 nan 8.270 nan 0.000 0.446 161 N N -0.407 118.350 118.700 0.095 0.000 2.461 161 N HA -0.012 4.728 4.740 0.001 0.000 0.188 161 N C 0.752 176.304 175.510 0.069 0.000 1.134 161 N CA 1.012 54.156 53.050 0.157 0.000 0.878 161 N CB 1.156 39.826 38.487 0.305 0.000 0.972 161 N HN 0.427 nan 8.380 nan 0.000 0.456 162 G N 0.416 109.176 108.800 -0.066 0.000 2.144 162 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 162 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 162 G C -0.193 174.634 174.900 -0.122 0.000 0.988 162 G CA -0.379 44.488 45.100 -0.389 0.000 0.659 162 G HN 0.326 nan 8.290 nan 0.000 0.522 163 Y N 0.748 121.006 120.300 -0.069 0.000 2.426 163 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 163 Y C 1.337 177.283 175.900 0.077 0.000 1.256 163 Y CA -0.124 57.999 58.100 0.038 0.000 1.451 163 Y CB 0.512 38.986 38.460 0.023 0.000 1.342 163 Y HN 0.045 nan 8.280 nan 0.000 0.600 164 R N 1.076 121.774 120.500 0.331 0.000 2.664 164 R HA 0.232 4.572 4.340 0.001 0.000 0.286 164 R C -1.173 175.310 176.300 0.306 0.000 0.967 164 R CA -1.252 54.994 56.100 0.244 0.000 0.933 164 R CB 0.827 31.218 30.300 0.153 0.000 1.146 164 R HN 0.642 nan 8.270 nan 0.000 0.468 165 D N 0.997 121.525 120.400 0.212 0.000 2.525 165 D HA -0.038 4.602 4.640 0.001 0.000 0.235 165 D C 0.556 176.866 176.300 0.017 0.000 1.137 165 D CA 0.795 54.832 54.000 0.061 0.000 0.868 165 D CB 0.451 41.262 40.800 0.018 0.000 1.180 165 D HN 0.358 nan 8.370 nan 0.000 0.465 166 N N 0.462 119.115 118.700 -0.078 0.000 2.475 166 N HA 0.343 5.084 4.740 0.001 0.000 0.272 166 N C -0.612 174.848 175.510 -0.083 0.000 1.482 166 N CA 0.088 53.114 53.050 -0.039 0.000 0.863 166 N CB 0.529 39.028 38.487 0.021 0.000 1.400 166 N HN 0.568 nan 8.380 nan 0.000 0.489 167 G N 0.078 108.810 108.800 -0.114 0.000 2.440 167 G HA2 0.008 3.968 3.960 0.001 0.000 0.684 167 G HA3 0.008 3.968 3.960 0.001 0.000 0.684 167 G C -1.721 173.102 174.900 -0.128 0.000 1.309 167 G CA -0.933 44.110 45.100 -0.095 0.000 0.931 167 G HN 0.120 nan 8.290 nan 0.000 0.612 168 L N 0.655 121.826 121.223 -0.086 0.000 2.334 168 L HA 0.765 5.106 4.340 0.001 0.000 0.276 168 L C -0.465 176.371 176.870 -0.056 0.000 1.014 168 L CA -0.889 53.904 54.840 -0.078 0.000 0.815 168 L CB 2.098 44.127 42.059 -0.049 0.000 1.268 168 L HN 0.722 nan 8.230 nan 0.000 0.428 169 D N 1.208 121.578 120.400 -0.050 0.000 2.581 169 D HA 0.504 5.145 4.640 0.001 0.000 0.232 169 D C -1.162 175.140 176.300 0.004 0.000 1.143 169 D CA -0.584 53.400 54.000 -0.027 0.000 0.881 169 D CB 2.245 43.020 40.800 -0.041 0.000 1.500 169 D HN 0.294 nan 8.370 nan 0.000 0.458 170 R N 0.736 121.247 120.500 0.019 0.000 2.534 170 R HA 0.699 5.039 4.340 0.001 0.000 0.301 170 R C -0.799 175.534 176.300 0.055 0.000 0.961 170 R CA -0.918 55.208 56.100 0.043 0.000 0.871 170 R CB 1.902 32.219 30.300 0.028 0.000 1.170 170 R HN 0.319 nan 8.270 nan 0.000 0.446 171 V N -0.940 119.031 119.914 0.094 0.000 3.160 171 V HA 0.876 4.997 4.120 0.001 0.000 0.310 171 V C -0.608 175.537 176.094 0.085 0.000 1.181 171 V CA -1.318 61.039 62.300 0.095 0.000 1.047 171 V CB 1.947 33.849 31.823 0.132 0.000 1.068 171 V HN 0.800 nan 8.190 nan 0.000 0.441 172 A N 1.894 124.751 122.820 0.062 0.000 2.354 172 A HA 0.739 5.059 4.320 0.001 0.000 0.281 172 A C 0.188 177.795 177.584 0.039 0.000 1.174 172 A CA -0.363 51.695 52.037 0.036 0.000 0.828 172 A CB 0.080 19.094 19.000 0.023 0.000 1.099 172 A HN 0.987 nan 8.150 nan 0.000 0.516 173 R N 3.003 123.495 120.500 -0.013 0.000 2.435 173 R HA 0.308 4.649 4.340 0.001 0.000 0.308 173 R C -0.640 175.612 176.300 -0.080 0.000 0.975 173 R CA -0.285 55.773 56.100 -0.070 0.000 0.867 173 R CB 0.350 30.498 30.300 -0.254 0.000 1.171 173 R HN 0.896 nan 8.270 nan 0.000 0.470 174 E N 3.003 123.172 120.200 -0.053 0.000 2.238 174 E HA -0.277 4.073 4.350 0.001 0.000 0.219 174 E C 0.476 177.053 176.600 -0.039 0.000 1.275 174 E CA 0.821 57.193 56.400 -0.046 0.000 0.714 174 E CB -1.298 28.365 29.700 -0.061 0.000 1.154 174 E HN 1.184 nan 8.360 nan 0.000 0.363 175 G N -1.528 107.256 108.800 -0.026 0.000 2.176 175 G HA2 -0.224 3.736 3.960 0.001 0.000 0.253 175 G HA3 -0.224 3.736 3.960 0.001 0.000 0.253 175 G C 0.211 175.097 174.900 -0.022 0.000 0.979 175 G CA 0.279 45.367 45.100 -0.019 0.000 0.641 175 G HN 1.122 nan 8.290 nan 0.000 0.530 176 A N 0.097 122.898 122.820 -0.032 0.000 2.423 176 A HA 0.858 5.178 4.320 0.001 0.000 0.304 176 A C 0.182 177.749 177.584 -0.029 0.000 1.104 176 A CA -0.247 51.771 52.037 -0.032 0.000 0.757 176 A CB 1.345 20.318 19.000 -0.045 0.000 1.313 176 A HN 0.840 nan 8.150 nan 0.000 0.423 177 M N 1.750 121.339 119.600 -0.018 0.000 2.200 177 M HA 0.517 4.998 4.480 0.001 0.000 0.355 177 M C -0.209 176.085 176.300 -0.011 0.000 1.283 177 M CA 0.107 55.405 55.300 -0.003 0.000 1.124 177 M CB 0.456 33.059 32.600 0.005 0.000 1.625 177 M HN 0.915 nan 8.290 nan 0.000 0.463 178 A N 5.509 128.340 122.820 0.018 0.000 2.356 178 A HA 0.587 4.907 4.320 0.001 0.000 0.310 178 A C -0.750 176.922 177.584 0.146 0.000 1.075 178 A CA -0.724 51.334 52.037 0.036 0.000 0.746 178 A CB 1.112 20.060 19.000 -0.088 0.000 1.221 178 A HN 0.861 nan 8.150 nan 0.000 0.443 179 E N 0.667 120.949 120.200 0.137 0.000 2.266 179 E HA 0.564 4.915 4.350 0.001 0.000 0.277 179 E C -0.198 176.514 176.600 0.187 0.000 1.018 179 E CA -0.374 56.101 56.400 0.125 0.000 0.840 179 E CB 1.774 31.513 29.700 0.066 0.000 1.082 179 E HN 0.772 nan 8.360 nan 0.000 0.395 180 A N 2.954 125.821 122.820 0.077 0.000 2.355 180 A HA 0.455 4.775 4.320 0.001 0.000 0.317 180 A C -1.275 176.244 177.584 -0.108 0.000 1.094 180 A CA -0.681 51.334 52.037 -0.036 0.000 0.764 180 A CB 0.876 19.779 19.000 -0.162 0.000 1.230 180 A HN 0.448 nan 8.150 nan 0.000 0.448 181 L N 2.708 123.829 121.223 -0.169 0.000 2.289 181 L HA 0.655 4.995 4.340 0.001 0.000 0.285 181 L C -1.045 175.461 176.870 -0.606 0.000 1.049 181 L CA -0.332 54.292 54.840 -0.360 0.000 0.804 181 L CB 0.807 42.650 42.059 -0.360 0.000 1.195 181 L HN 0.562 nan 8.230 nan 0.000 0.428 182 L N 5.387 126.259 121.223 -0.585 0.000 2.360 182 L HA 0.592 4.932 4.340 0.001 0.000 0.271 182 L C -0.730 175.728 176.870 -0.687 0.000 1.057 182 L CA 0.223 54.773 54.840 -0.484 0.000 0.803 182 L CB 1.295 43.231 42.059 -0.205 0.000 1.207 182 L HN 0.416 nan 8.230 nan 0.000 0.445 183 F N 0.838 120.791 119.950 0.004 0.000 2.576 183 F HA 0.700 5.228 4.527 0.001 0.000 0.313 183 F C -0.060 175.876 175.800 0.226 0.000 1.078 183 F CA -0.806 57.242 58.000 0.081 0.000 0.921 183 F CB 1.891 40.838 39.000 -0.090 0.000 1.232 183 F HN 0.263 nan 8.300 nan 0.000 0.459 184 R N 2.354 123.148 120.500 0.490 0.000 2.574 184 R HA 0.758 5.098 4.340 0.001 0.000 0.288 184 R C -2.368 174.099 176.300 0.278 0.000 1.004 184 R CA -0.832 55.472 56.100 0.340 0.000 0.895 184 R CB 1.786 32.199 30.300 0.189 0.000 1.191 184 R HN 0.682 nan 8.270 nan 0.000 0.444 185 L N 4.259 125.560 121.223 0.130 0.000 2.372 185 L HA 0.424 4.765 4.340 0.001 0.000 0.273 185 L C -0.455 176.478 176.870 0.105 0.000 0.989 185 L CA -0.088 54.720 54.840 -0.052 0.000 0.841 185 L CB 1.892 43.630 42.059 -0.536 0.000 1.225 185 L HN 0.833 nan 8.230 nan 0.000 0.414 186 T N 0.539 115.128 114.554 0.059 0.000 2.816 186 T HA 0.300 4.651 4.350 0.001 0.000 0.282 186 T C 1.168 175.765 174.700 -0.173 0.000 0.993 186 T CA -0.299 61.827 62.100 0.043 0.000 0.994 186 T CB 1.010 69.894 68.868 0.027 0.000 1.025 186 T HN 0.719 nan 8.240 nan 0.000 0.529 187 R N 0.221 120.566 120.500 -0.259 0.000 2.091 187 R HA -0.140 4.200 4.340 0.001 0.000 0.238 187 R C 1.479 177.653 176.300 -0.210 0.000 1.136 187 R CA 2.006 57.752 56.100 -0.590 0.000 0.959 187 R CB -0.499 29.679 30.300 -0.203 0.000 0.856 187 R HN 0.724 nan 8.270 nan 0.000 0.437 188 D N 0.565 120.906 120.400 -0.097 0.000 2.097 188 D HA -0.148 4.492 4.640 0.001 0.000 0.195 188 D C 1.493 177.753 176.300 -0.068 0.000 0.989 188 D CA 1.287 55.249 54.000 -0.063 0.000 0.827 188 D CB -0.413 40.363 40.800 -0.039 0.000 0.966 188 D HN 0.257 nan 8.370 nan 0.000 0.456 189 D N -0.238 120.148 120.400 -0.023 0.000 2.144 189 D HA -0.141 4.500 4.640 0.001 0.000 0.199 189 D C 1.845 178.208 176.300 0.106 0.000 0.984 189 D CA 0.471 54.510 54.000 0.065 0.000 0.834 189 D CB -0.532 40.334 40.800 0.110 0.000 0.955 189 D HN 0.345 nan 8.370 nan 0.000 0.465 190 W N 1.955 123.125 121.300 -0.217 0.000 2.318 190 W HA -0.278 4.382 4.660 0.000 0.000 0.313 190 W C 2.388 178.811 176.519 -0.159 0.000 1.221 190 W CA 2.028 59.222 57.345 -0.252 0.000 1.266 190 W CB -0.511 28.545 29.460 -0.674 0.000 1.150 190 W HN -0.092 nan 8.180 nan 0.000 0.496 191 Q N 0.839 120.354 119.800 -0.475 0.000 2.084 191 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 191 Q C 2.337 178.034 176.000 -0.505 0.000 0.978 191 Q CA 2.222 57.590 55.803 -0.726 0.000 0.844 191 Q CB -0.609 27.916 28.738 -0.355 0.000 0.898 191 Q HN 0.385 nan 8.270 nan 0.000 0.426 192 R N -1.623 118.653 120.500 -0.372 0.000 2.148 192 R HA -0.094 4.246 4.340 0.001 0.000 0.227 192 R C 1.113 177.108 176.300 -0.509 0.000 1.103 192 R CA 1.539 57.386 56.100 -0.421 0.000 0.983 192 R CB -0.014 30.003 30.300 -0.472 0.000 0.874 192 R HN 0.489 nan 8.270 nan 0.000 0.451 193 H N -1.122 117.813 119.070 -0.224 0.000 2.705 193 H HA 0.124 4.680 4.556 0.001 0.000 0.269 193 H C -0.122 175.101 175.328 -0.175 0.000 0.998 193 H CA -0.293 55.664 56.048 -0.153 0.000 1.193 193 H CB 0.374 30.087 29.762 -0.083 0.000 1.485 193 H HN 0.078 nan 8.280 nan 0.000 0.521 194 R N 1.191 121.547 120.500 -0.239 0.000 2.643 194 R HA 0.093 4.433 4.340 0.001 0.000 0.270 194 R C 0.087 176.308 176.300 -0.132 0.000 1.061 194 R CA 1.049 57.012 56.100 -0.227 0.000 1.107 194 R CB 0.510 30.510 30.300 -0.500 0.000 0.999 194 R HN 0.183 nan 8.270 nan 0.000 0.460 195 T N -2.215 112.306 114.554 -0.056 0.000 3.046 195 T HA 0.136 4.486 4.350 0.001 0.000 0.270 195 T C 0.174 174.862 174.700 -0.021 0.000 0.920 195 T CA -0.347 61.731 62.100 -0.037 0.000 0.874 195 T CB 0.430 69.291 68.868 -0.012 0.000 1.214 195 T HN 0.262 nan 8.240 nan 0.000 0.536 196 V N 2.636 122.550 119.914 0.001 0.000 2.407 196 V HA 0.520 4.640 4.120 0.001 0.000 0.278 196 V C 0.024 176.103 176.094 -0.024 0.000 1.037 196 V CA -0.792 61.512 62.300 0.008 0.000 0.900 196 V CB 1.189 33.040 31.823 0.046 0.000 0.983 196 V HN 0.350 nan 8.190 nan 0.000 0.459 197 E N 3.926 124.096 120.200 -0.050 0.000 2.299 197 E HA 0.350 4.701 4.350 0.001 0.000 0.272 197 E C -0.893 175.616 176.600 -0.151 0.000 1.043 197 E CA 0.257 56.598 56.400 -0.099 0.000 0.895 197 E CB 0.847 30.503 29.700 -0.073 0.000 1.011 197 E HN 0.470 nan 8.360 nan 0.000 0.432 198 V N 5.436 125.159 119.914 -0.319 0.000 2.709 198 V HA 0.511 4.631 4.120 0.001 0.000 0.308 198 V C -0.243 175.542 176.094 -0.515 0.000 1.062 198 V CA -0.917 61.133 62.300 -0.415 0.000 0.901 198 V CB 1.881 33.379 31.823 -0.541 0.000 1.003 198 V HN 0.617 nan 8.190 nan 0.000 0.425 199 R N 2.675 123.031 120.500 -0.240 0.000 2.670 199 R HA 0.855 5.195 4.340 0.001 0.000 0.289 199 R C -1.957 174.344 176.300 0.002 0.000 0.965 199 R CA -0.451 55.581 56.100 -0.113 0.000 0.899 199 R CB 2.218 32.482 30.300 -0.060 0.000 1.173 199 R HN 0.533 nan 8.270 nan 0.000 0.456 200 V N 4.195 124.172 119.914 0.104 0.000 2.487 200 V HA 0.399 4.519 4.120 0.001 0.000 0.298 200 V C -0.810 175.353 176.094 0.116 0.000 1.028 200 V CA -0.681 61.702 62.300 0.138 0.000 0.860 200 V CB 1.859 33.823 31.823 0.235 0.000 0.991 200 V HN 0.828 nan 8.190 nan 0.000 0.427 201 D N 2.987 123.438 120.400 0.084 0.000 2.527 201 D HA 0.584 5.224 4.640 0.001 0.000 0.233 201 D C 0.867 177.218 176.300 0.085 0.000 1.063 201 D CA 0.342 54.389 54.000 0.078 0.000 0.880 201 D CB 2.254 43.076 40.800 0.037 0.000 1.457 201 D HN 0.834 nan 8.370 nan 0.000 0.475 202 G N 0.623 109.473 108.800 0.082 0.000 2.176 202 G HA2 -0.340 3.620 3.960 0.001 0.000 0.253 202 G HA3 -0.340 3.620 3.960 0.001 0.000 0.253 202 G C 0.559 175.515 174.900 0.093 0.000 0.979 202 G CA 0.346 45.478 45.100 0.054 0.000 0.641 202 G HN 0.478 nan 8.290 nan 0.000 0.530 203 F N 1.490 121.446 119.950 0.011 0.000 2.416 203 F HA 0.203 4.730 4.527 0.001 0.000 0.296 203 F C 2.007 177.813 175.800 0.011 0.000 1.099 203 F CA 1.303 59.325 58.000 0.036 0.000 1.427 203 F CB 0.080 39.143 39.000 0.104 0.000 1.079 203 F HN 0.091 nan 8.300 nan 0.000 0.536 204 D N 0.632 120.982 120.400 -0.083 0.000 2.126 204 D HA -0.228 4.413 4.640 0.001 0.000 0.190 204 D C 2.275 178.430 176.300 -0.243 0.000 1.001 204 D CA 1.643 55.545 54.000 -0.163 0.000 0.841 204 D CB -0.290 40.480 40.800 -0.049 0.000 0.949 204 D HN 0.282 nan 8.370 nan 0.000 0.446 205 R N -0.616 119.769 120.500 -0.192 0.000 2.189 205 R HA 0.015 4.356 4.340 0.001 0.000 0.218 205 R C 2.223 178.359 176.300 -0.274 0.000 1.074 205 R CA 0.599 56.585 56.100 -0.190 0.000 0.991 205 R CB -0.117 30.099 30.300 -0.140 0.000 0.883 205 R HN 0.250 nan 8.270 nan 0.000 0.457 206 C N -0.644 118.436 119.300 -0.366 0.000 2.485 206 C HA 0.107 4.567 4.460 0.001 0.000 0.277 206 C C 2.417 177.174 174.990 -0.389 0.000 1.376 206 C CA -0.232 58.554 59.018 -0.386 0.000 1.759 206 C CB -0.654 26.956 27.740 -0.217 0.000 1.970 206 C HN 0.473 nan 8.230 nan 0.000 0.509 207 R N 1.651 121.746 120.500 -0.675 0.000 2.113 207 R HA -0.168 4.172 4.340 0.001 0.000 0.244 207 R C -0.881 175.359 176.300 -0.099 0.000 1.142 207 R CA 1.977 57.768 56.100 -0.515 0.000 0.953 207 R CB -1.181 28.807 30.300 -0.521 0.000 0.860 207 R HN 0.350 nan 8.270 nan 0.000 0.438 208 P HA -0.107 nan 4.420 nan 0.000 0.228 208 P C 0.715 178.004 177.300 -0.019 0.000 1.151 208 P CA 1.046 64.123 63.100 -0.039 0.000 0.770 208 P CB -0.002 31.663 31.700 -0.057 0.000 0.786 209 L N -3.141 118.021 121.223 -0.101 0.000 2.240 209 L HA -0.017 4.323 4.340 0.001 0.000 0.211 209 L C 1.627 178.425 176.870 -0.120 0.000 1.106 209 L CA 1.073 55.810 54.840 -0.171 0.000 0.793 209 L CB -0.579 41.152 42.059 -0.547 0.000 0.927 209 L HN -0.057 nan 8.230 nan 0.000 0.446 210 F N -0.379 119.637 119.950 0.110 0.000 2.749 210 F HA 0.372 4.899 4.527 0.000 0.000 0.300 210 F C 1.233 177.170 175.800 0.229 0.000 1.103 210 F CA 0.268 58.359 58.000 0.152 0.000 1.342 210 F CB 0.504 39.547 39.000 0.072 0.000 1.098 210 F HN 0.032 nan 8.300 nan 0.000 0.586 211 G N 0.000 108.975 108.800 0.291 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 211 G CA 0.000 45.231 45.100 0.218 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925