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 1yff_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPKEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.211 176.094 0.194 0.000 1.182 1 V CA 0.000 62.374 62.300 0.123 0.000 1.235 1 V CB 0.000 31.858 31.823 0.059 0.000 1.184 2 H N 4.415 123.479 119.070 -0.011 0.000 3.109 2 H HA 0.492 5.043 4.556 -0.009 0.000 0.266 2 H C -0.684 174.629 175.328 -0.026 0.000 1.334 2 H CA -0.355 55.683 56.048 -0.016 0.000 1.456 2 H CB 1.233 30.988 29.762 -0.012 0.000 1.587 2 H HN 0.464 nan 8.280 nan 0.000 0.500 3 L N 2.741 123.989 121.223 0.041 0.000 2.289 3 L HA 0.129 4.464 4.340 -0.009 0.000 0.285 3 L C 0.700 177.554 176.870 -0.027 0.000 1.049 3 L CA -0.213 54.622 54.840 -0.008 0.000 0.804 3 L CB 1.641 43.673 42.059 -0.044 0.000 1.195 3 L HN 0.467 nan 8.230 nan 0.000 0.428 4 T N 5.423 119.961 114.554 -0.026 0.000 2.919 4 T HA 0.080 4.425 4.350 -0.009 0.000 0.302 4 T C -1.646 173.027 174.700 -0.045 0.000 1.031 4 T CA -0.660 61.422 62.100 -0.031 0.000 1.127 4 T CB 1.105 69.959 68.868 -0.024 0.000 0.952 4 T HN 0.443 nan 8.240 nan 0.000 0.540 5 P HA -0.120 nan 4.420 nan 0.000 0.217 5 P C 1.539 178.812 177.300 -0.045 0.000 1.148 5 P CA 0.910 63.983 63.100 -0.045 0.000 0.828 5 P CB 0.221 31.898 31.700 -0.038 0.000 0.783 6 K N -0.048 120.327 120.400 -0.042 0.000 2.217 6 K HA -0.122 4.193 4.320 -0.009 0.000 0.202 6 K C 1.694 178.261 176.600 -0.056 0.000 1.051 6 K CA 1.173 57.435 56.287 -0.041 0.000 0.952 6 K CB -0.012 32.468 32.500 -0.034 0.000 0.736 6 K HN 0.200 nan 8.250 nan 0.000 0.453 7 E N 0.136 120.296 120.200 -0.067 0.000 2.216 7 E HA -0.095 4.250 4.350 -0.009 0.000 0.192 7 E C 1.757 178.281 176.600 -0.126 0.000 0.988 7 E CA 0.731 57.074 56.400 -0.096 0.000 0.834 7 E CB 0.239 29.885 29.700 -0.090 0.000 0.772 7 E HN 0.213 nan 8.360 nan 0.000 0.479 8 K N 0.328 120.667 120.400 -0.102 0.000 2.155 8 K HA -0.016 4.299 4.320 -0.009 0.000 0.203 8 K C 2.252 178.797 176.600 -0.092 0.000 1.052 8 K CA 0.943 57.165 56.287 -0.108 0.000 0.948 8 K CB 0.111 32.561 32.500 -0.083 0.000 0.728 8 K HN -0.073 nan 8.250 nan 0.000 0.448 9 S N 1.067 116.725 115.700 -0.069 0.000 2.357 9 S HA -0.088 4.377 4.470 -0.009 0.000 0.221 9 S C 2.180 176.755 174.600 -0.042 0.000 1.031 9 S CA 1.088 59.261 58.200 -0.046 0.000 0.982 9 S CB -0.154 63.025 63.200 -0.035 0.000 0.853 9 S HN 0.403 nan 8.310 nan 0.000 0.458 10 A N 1.186 123.971 122.820 -0.060 0.000 1.933 10 A HA -0.033 4.281 4.320 -0.009 0.000 0.218 10 A C 2.307 179.861 177.584 -0.050 0.000 1.175 10 A CA 1.351 53.357 52.037 -0.052 0.000 0.628 10 A CB -0.820 18.139 19.000 -0.068 0.000 0.814 10 A HN 0.330 nan 8.150 nan 0.000 0.444 11 V N 0.427 120.256 119.914 -0.143 0.000 2.244 11 V HA -0.230 3.885 4.120 -0.009 0.000 0.244 11 V C 3.036 179.147 176.094 0.029 0.000 1.042 11 V CA 2.501 64.659 62.300 -0.236 0.000 1.006 11 V CB -1.367 30.156 31.823 -0.500 0.000 0.641 11 V HN 0.812 nan 8.190 nan 0.000 0.446 12 T N -0.750 113.808 114.554 0.006 0.000 2.803 12 T HA -0.156 4.189 4.350 -0.009 0.000 0.269 12 T C 1.842 176.624 174.700 0.136 0.000 1.052 12 T CA 1.509 63.666 62.100 0.095 0.000 1.136 12 T CB -0.502 68.386 68.868 0.033 0.000 0.864 12 T HN 0.463 nan 8.240 nan 0.000 0.467 13 A N 1.070 123.936 122.820 0.078 0.000 1.968 13 A HA 0.256 4.571 4.320 -0.009 0.000 0.217 13 A C 2.364 179.980 177.584 0.054 0.000 1.169 13 A CA 0.858 52.930 52.037 0.059 0.000 0.638 13 A CB -0.604 18.411 19.000 0.025 0.000 0.812 13 A HN 0.474 nan 8.150 nan 0.000 0.446 14 L N -1.728 119.538 121.223 0.072 0.000 2.249 14 L HA 0.005 4.340 4.340 -0.009 0.000 0.207 14 L C 2.076 178.981 176.870 0.058 0.000 1.090 14 L CA 1.040 55.844 54.840 -0.059 0.000 0.802 14 L CB -0.613 41.463 42.059 0.028 0.000 0.947 14 L HN 0.770 nan 8.230 nan 0.000 0.453 15 W N 0.700 122.038 121.300 0.064 0.000 2.519 15 W HA -0.065 4.590 4.660 -0.008 0.000 0.266 15 W C 1.696 178.269 176.519 0.091 0.000 1.253 15 W CA 0.999 58.412 57.345 0.115 0.000 1.274 15 W CB 0.063 29.619 29.460 0.161 0.000 1.114 15 W HN 0.263 nan 8.180 nan 0.000 0.596 16 G N 0.354 109.262 108.800 0.180 0.000 2.572 16 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.216 16 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.216 16 G C 1.369 176.302 174.900 0.055 0.000 1.133 16 G CA 0.311 45.469 45.100 0.097 0.000 0.791 16 G HN 0.195 nan 8.290 nan 0.000 0.538 17 K N -0.012 120.442 120.400 0.090 0.000 2.358 17 K HA 0.248 4.563 4.320 -0.009 0.000 0.197 17 K C -0.001 176.732 176.600 0.221 0.000 1.025 17 K CA -0.286 56.108 56.287 0.178 0.000 1.104 17 K CB 1.278 33.964 32.500 0.310 0.000 0.855 17 K HN 0.079 nan 8.250 nan 0.000 0.531 18 V N 2.954 122.892 119.914 0.040 0.000 2.555 18 V HA -0.015 4.099 4.120 -0.009 0.000 0.286 18 V C 0.342 176.294 176.094 -0.235 0.000 1.044 18 V CA -0.641 61.565 62.300 -0.157 0.000 1.026 18 V CB 0.770 32.229 31.823 -0.607 0.000 0.981 18 V HN 0.277 nan 8.190 nan 0.000 0.480 19 N N 4.466 123.014 118.700 -0.254 0.000 2.402 19 N HA 0.012 4.747 4.740 -0.009 0.000 0.259 19 N C 1.022 176.396 175.510 -0.227 0.000 1.167 19 N CA 0.009 52.937 53.050 -0.202 0.000 0.949 19 N CB 1.438 39.816 38.487 -0.181 0.000 1.212 19 N HN 0.571 nan 8.380 nan 0.000 0.493 20 V N 0.585 120.390 119.914 -0.182 0.000 2.720 20 V HA -0.117 3.998 4.120 -0.009 0.000 0.256 20 V C 1.143 177.178 176.094 -0.099 0.000 1.082 20 V CA 1.438 63.648 62.300 -0.151 0.000 1.101 20 V CB -0.194 31.571 31.823 -0.096 0.000 0.693 20 V HN 0.365 nan 8.190 nan 0.000 0.479 21 D N 0.130 120.478 120.400 -0.086 0.000 2.240 21 D HA 0.015 4.650 4.640 -0.009 0.000 0.206 21 D C 2.205 178.470 176.300 -0.059 0.000 0.963 21 D CA 1.257 55.223 54.000 -0.057 0.000 0.863 21 D CB 0.304 41.079 40.800 -0.043 0.000 0.973 21 D HN 0.667 nan 8.370 nan 0.000 0.501 22 E N -0.040 120.109 120.200 -0.086 0.000 2.152 22 E HA 0.015 4.360 4.350 -0.009 0.000 0.195 22 E C 2.281 178.817 176.600 -0.106 0.000 0.934 22 E CA 0.028 56.386 56.400 -0.070 0.000 0.869 22 E CB 0.364 30.046 29.700 -0.031 0.000 0.842 22 E HN -0.094 nan 8.360 nan 0.000 0.472 23 V N 1.625 121.401 119.914 -0.230 0.000 2.250 23 V HA -0.301 3.813 4.120 -0.009 0.000 0.250 23 V C 2.390 178.385 176.094 -0.165 0.000 1.060 23 V CA 2.320 64.441 62.300 -0.299 0.000 1.030 23 V CB -1.126 30.414 31.823 -0.473 0.000 0.643 23 V HN 0.462 nan 8.190 nan 0.000 0.445 24 G N -0.458 108.269 108.800 -0.121 0.000 2.418 24 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.217 24 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.217 24 G C 1.590 176.478 174.900 -0.019 0.000 1.158 24 G CA 0.886 45.959 45.100 -0.046 0.000 0.771 24 G HN 0.634 nan 8.290 nan 0.000 0.545 25 G N 0.205 108.992 108.800 -0.022 0.000 2.443 25 G HA2 -0.063 3.892 3.960 -0.009 0.000 0.219 25 G HA3 -0.063 3.892 3.960 -0.009 0.000 0.219 25 G C 1.588 176.481 174.900 -0.011 0.000 1.131 25 G CA 0.905 46.003 45.100 -0.003 0.000 0.775 25 G HN 0.523 nan 8.290 nan 0.000 0.547 26 E N 0.175 120.361 120.200 -0.023 0.000 2.158 26 E HA 0.119 4.464 4.350 -0.009 0.000 0.191 26 E C 2.873 179.453 176.600 -0.033 0.000 0.982 26 E CA 0.459 56.847 56.400 -0.020 0.000 0.823 26 E CB -0.001 29.706 29.700 0.013 0.000 0.766 26 E HN 0.398 nan 8.360 nan 0.000 0.468 27 A N 1.289 124.088 122.820 -0.036 0.000 1.855 27 A HA -0.153 4.162 4.320 -0.009 0.000 0.215 27 A C 2.141 179.727 177.584 0.004 0.000 1.191 27 A CA 0.937 52.958 52.037 -0.027 0.000 0.613 27 A CB -0.551 18.423 19.000 -0.044 0.000 0.829 27 A HN 0.215 nan 8.150 nan 0.000 0.442 28 L N 0.084 121.314 121.223 0.012 0.000 2.093 28 L HA 0.006 4.341 4.340 -0.009 0.000 0.208 28 L C 2.409 179.253 176.870 -0.043 0.000 1.085 28 L CA 2.116 56.959 54.840 0.005 0.000 0.755 28 L CB -0.892 41.171 42.059 0.007 0.000 0.904 28 L HN 0.329 nan 8.230 nan 0.000 0.435 29 G N -0.813 107.963 108.800 -0.039 0.000 2.421 29 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.216 29 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.216 29 G C 1.745 176.609 174.900 -0.061 0.000 1.171 29 G CA 0.746 45.816 45.100 -0.049 0.000 0.775 29 G HN 0.375 nan 8.290 nan 0.000 0.543 30 R N -0.578 119.885 120.500 -0.062 0.000 2.148 30 R HA 0.085 4.420 4.340 -0.009 0.000 0.227 30 R C 2.436 178.684 176.300 -0.085 0.000 1.103 30 R CA 0.665 56.712 56.100 -0.090 0.000 0.983 30 R CB -0.346 29.896 30.300 -0.097 0.000 0.874 30 R HN 0.373 nan 8.270 nan 0.000 0.451 31 L N 0.929 122.145 121.223 -0.012 0.000 2.056 31 L HA -0.118 4.216 4.340 -0.009 0.000 0.207 31 L C 1.806 178.672 176.870 -0.006 0.000 1.078 31 L CA 1.650 56.536 54.840 0.077 0.000 0.749 31 L CB -0.150 41.981 42.059 0.120 0.000 0.901 31 L HN 0.099 nan 8.230 nan 0.000 0.433 32 L N -1.889 119.307 121.223 -0.045 0.000 2.217 32 L HA -0.112 4.223 4.340 -0.009 0.000 0.211 32 L C 2.179 178.989 176.870 -0.100 0.000 1.107 32 L CA 0.403 55.208 54.840 -0.059 0.000 0.783 32 L CB -0.490 41.534 42.059 -0.057 0.000 0.919 32 L HN 0.123 nan 8.230 nan 0.000 0.442 33 V N -1.302 118.536 119.914 -0.127 0.000 2.374 33 V HA -0.111 4.004 4.120 -0.009 0.000 0.241 33 V C 2.277 178.235 176.094 -0.228 0.000 1.034 33 V CA 0.987 63.201 62.300 -0.142 0.000 1.037 33 V CB 0.202 31.951 31.823 -0.123 0.000 0.682 33 V HN 0.130 nan 8.190 nan 0.000 0.463 34 V N -1.238 118.463 119.914 -0.355 0.000 2.427 34 V HA -0.127 3.988 4.120 -0.009 0.000 0.248 34 V C 0.726 176.312 176.094 -0.848 0.000 1.051 34 V CA 1.370 63.295 62.300 -0.624 0.000 1.048 34 V CB -0.663 30.651 31.823 -0.847 0.000 0.666 34 V HN 0.614 nan 8.190 nan 0.000 0.456 35 Y N -0.954 119.095 120.300 -0.418 0.000 2.787 35 Y HA 0.415 4.962 4.550 -0.006 0.000 0.352 35 Y C -1.951 173.416 175.900 -0.888 0.000 1.027 35 Y CA -3.100 54.390 58.100 -1.018 0.000 1.219 35 Y CB 0.460 38.213 38.460 -1.178 0.000 1.110 35 Y HN 0.148 nan 8.280 nan 0.000 0.614 36 P HA -0.195 nan 4.420 nan 0.000 0.220 36 P C 1.174 178.492 177.300 0.029 0.000 1.144 36 P CA 1.737 64.782 63.100 -0.092 0.000 0.800 36 P CB -0.055 31.666 31.700 0.035 0.000 0.772 37 W N -0.225 121.163 121.300 0.147 0.000 2.468 37 W HA -0.087 4.569 4.660 -0.007 0.000 0.262 37 W C 1.526 178.153 176.519 0.181 0.000 1.241 37 W CA 1.401 58.819 57.345 0.122 0.000 1.232 37 W CB -2.462 27.064 29.460 0.110 0.000 1.124 37 W HN -0.056 nan 8.180 nan 0.000 0.597 38 T N -1.782 112.807 114.554 0.059 0.000 3.035 38 T HA -0.124 4.220 4.350 -0.009 0.000 0.268 38 T C 1.521 176.476 174.700 0.425 0.000 1.109 38 T CA 1.322 63.619 62.100 0.328 0.000 1.119 38 T CB -0.495 68.479 68.868 0.176 0.000 0.900 38 T HN 0.460 nan 8.240 nan 0.000 0.503 39 Q N 1.066 121.009 119.800 0.239 0.000 2.291 39 Q HA -0.044 4.290 4.340 -0.009 0.000 0.205 39 Q C 2.474 178.550 176.000 0.126 0.000 0.970 39 Q CA 1.053 56.988 55.803 0.220 0.000 0.876 39 Q CB -0.262 28.544 28.738 0.115 0.000 0.935 39 Q HN 0.768 nan 8.270 nan 0.000 0.455 40 R N -0.277 120.220 120.500 -0.005 0.000 2.237 40 R HA -0.077 4.258 4.340 -0.009 0.000 0.219 40 R C 1.076 177.156 176.300 -0.367 0.000 1.080 40 R CA 1.149 57.122 56.100 -0.212 0.000 0.995 40 R CB -0.225 29.879 30.300 -0.326 0.000 0.875 40 R HN 0.152 nan 8.270 nan 0.000 0.462 41 F N -0.241 119.605 119.950 -0.174 0.000 2.743 41 F HA 0.231 4.753 4.527 -0.010 0.000 0.297 41 F C 0.259 175.568 175.800 -0.819 0.000 1.131 41 F CA 0.113 57.821 58.000 -0.487 0.000 1.426 41 F CB 0.435 39.047 39.000 -0.647 0.000 1.116 41 F HN -0.102 nan 8.300 nan 0.000 0.583 42 F N -0.317 119.567 119.950 -0.111 0.000 2.679 42 F HA 0.257 4.780 4.527 -0.007 0.000 0.354 42 F C 1.056 176.776 175.800 -0.133 0.000 1.423 42 F CA -0.535 57.234 58.000 -0.386 0.000 1.141 42 F CB -0.167 38.406 39.000 -0.712 0.000 1.168 42 F HN -0.096 nan 8.300 nan 0.000 0.530 43 E N 0.082 120.317 120.200 0.060 0.000 2.208 43 E HA -0.127 4.218 4.350 -0.009 0.000 0.193 43 E C 1.984 178.679 176.600 0.158 0.000 0.988 43 E CA 1.355 57.809 56.400 0.089 0.000 0.828 43 E CB 0.091 29.810 29.700 0.031 0.000 0.763 43 E HN 0.412 nan 8.360 nan 0.000 0.478 44 S N -0.286 115.550 115.700 0.226 0.000 2.603 44 S HA 0.043 4.508 4.470 -0.009 0.000 0.220 44 S C 1.399 176.239 174.600 0.400 0.000 0.967 44 S CA -0.002 58.361 58.200 0.273 0.000 0.920 44 S CB -0.325 63.025 63.200 0.250 0.000 0.773 44 S HN 0.194 nan 8.310 nan 0.000 0.529 45 F N 2.320 122.330 119.950 0.100 0.000 2.615 45 F HA 0.312 4.833 4.527 -0.010 0.000 0.297 45 F C 1.939 177.767 175.800 0.048 0.000 1.124 45 F CA 0.231 58.279 58.000 0.079 0.000 1.451 45 F CB 0.058 39.115 39.000 0.094 0.000 1.103 45 F HN 0.567 nan 8.300 nan 0.000 0.569 46 G N 0.329 109.257 108.800 0.213 0.000 2.464 46 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.216 46 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.216 46 G C -1.164 173.797 174.900 0.102 0.000 1.186 46 G CA -0.484 44.686 45.100 0.117 0.000 1.010 46 G HN 0.072 nan 8.290 nan 0.000 0.585 47 D N 1.218 121.659 120.400 0.068 0.000 2.349 47 D HA 0.414 5.049 4.640 -0.009 0.000 0.266 47 D C 1.189 177.522 176.300 0.055 0.000 1.293 47 D CA 0.341 54.372 54.000 0.052 0.000 0.926 47 D CB -0.047 40.773 40.800 0.033 0.000 1.090 47 D HN 0.458 nan 8.370 nan 0.000 0.502 48 L N 2.794 124.050 121.223 0.055 0.000 3.267 48 L HA 0.067 4.402 4.340 -0.009 0.000 0.289 48 L C 1.882 178.769 176.870 0.029 0.000 1.260 48 L CA -0.150 54.718 54.840 0.046 0.000 1.034 48 L CB 0.232 42.330 42.059 0.065 0.000 1.413 48 L HN 0.309 nan 8.230 nan 0.000 0.594 49 S N -1.139 114.576 115.700 0.025 0.000 2.355 49 S HA -0.056 4.409 4.470 -0.009 0.000 0.222 49 S C 1.132 175.736 174.600 0.007 0.000 1.031 49 S CA 1.015 59.225 58.200 0.017 0.000 0.993 49 S CB -0.545 62.665 63.200 0.017 0.000 0.859 49 S HN 0.459 nan 8.310 nan 0.000 0.453 50 T N -1.569 112.986 114.554 0.003 0.000 2.940 50 T HA 0.576 4.921 4.350 -0.009 0.000 0.288 50 T C -2.514 172.178 174.700 -0.013 0.000 1.033 50 T CA -2.060 60.036 62.100 -0.006 0.000 1.033 50 T CB 1.528 70.393 68.868 -0.005 0.000 1.079 50 T HN -0.173 nan 8.240 nan 0.000 0.496 51 P HA -0.055 nan 4.420 nan 0.000 0.216 51 P C 0.615 177.898 177.300 -0.029 0.000 1.150 51 P CA 1.131 64.210 63.100 -0.034 0.000 0.837 51 P CB -0.055 31.619 31.700 -0.044 0.000 0.786 52 D N -0.960 119.426 120.400 -0.022 0.000 2.219 52 D HA -0.090 4.545 4.640 -0.009 0.000 0.205 52 D C 1.941 178.234 176.300 -0.012 0.000 0.970 52 D CA 1.187 55.176 54.000 -0.018 0.000 0.851 52 D CB -0.463 40.328 40.800 -0.015 0.000 0.943 52 D HN 0.090 nan 8.370 nan 0.000 0.488 53 A N 0.174 122.990 122.820 -0.007 0.000 1.970 53 A HA -0.034 4.280 4.320 -0.009 0.000 0.216 53 A C 2.229 179.817 177.584 0.006 0.000 1.170 53 A CA 0.581 52.619 52.037 0.002 0.000 0.645 53 A CB -0.358 18.646 19.000 0.007 0.000 0.816 53 A HN 0.123 nan 8.150 nan 0.000 0.447 54 V N -0.032 119.881 119.914 -0.000 0.000 2.323 54 V HA -0.222 3.893 4.120 -0.009 0.000 0.244 54 V C 2.615 178.707 176.094 -0.004 0.000 1.041 54 V CA 1.837 64.137 62.300 0.000 0.000 1.025 54 V CB -0.652 31.161 31.823 -0.018 0.000 0.656 54 V HN 0.472 nan 8.190 nan 0.000 0.451 55 M N 0.755 120.346 119.600 -0.014 0.000 2.175 55 M HA 0.018 4.492 4.480 -0.009 0.000 0.264 55 M C 2.194 178.489 176.300 -0.009 0.000 1.063 55 M CA 1.890 57.181 55.300 -0.016 0.000 1.119 55 M CB -1.704 30.882 32.600 -0.023 0.000 1.377 55 M HN 0.428 nan 8.290 nan 0.000 0.415 56 G N 0.222 109.017 108.800 -0.007 0.000 2.813 56 G HA2 -0.096 3.858 3.960 -0.009 0.000 0.209 56 G HA3 -0.096 3.858 3.960 -0.009 0.000 0.209 56 G C 0.718 175.615 174.900 -0.004 0.000 1.150 56 G CA -0.212 44.884 45.100 -0.007 0.000 0.785 56 G HN 0.396 nan 8.290 nan 0.000 0.535 57 N N 1.033 119.734 118.700 0.002 0.000 2.468 57 N HA 0.100 4.834 4.740 -0.009 0.000 0.265 57 N C -1.594 173.909 175.510 -0.011 0.000 1.199 57 N CA -1.220 51.833 53.050 0.005 0.000 0.928 57 N CB 1.948 40.455 38.487 0.032 0.000 1.059 57 N HN -0.107 nan 8.380 nan 0.000 0.467 58 P HA -0.067 nan 4.420 nan 0.000 0.218 58 P C 0.955 178.205 177.300 -0.085 0.000 1.149 58 P CA 1.123 64.194 63.100 -0.047 0.000 0.817 58 P CB 0.398 32.068 31.700 -0.049 0.000 0.785 59 K N -0.658 119.650 120.400 -0.154 0.000 2.217 59 K HA 0.002 4.317 4.320 -0.009 0.000 0.202 59 K C 1.907 178.371 176.600 -0.227 0.000 1.051 59 K CA 0.910 56.975 56.287 -0.370 0.000 0.952 59 K CB -0.865 31.197 32.500 -0.730 0.000 0.736 59 K HN 0.125 nan 8.250 nan 0.000 0.453 60 V N 1.678 121.599 119.914 0.012 0.000 2.379 60 V HA -0.182 3.933 4.120 -0.009 0.000 0.245 60 V C 2.177 178.327 176.094 0.093 0.000 1.044 60 V CA 1.548 63.934 62.300 0.143 0.000 1.036 60 V CB -0.302 31.572 31.823 0.085 0.000 0.664 60 V HN 0.278 nan 8.190 nan 0.000 0.453 61 K N 0.363 120.784 120.400 0.035 0.000 2.057 61 K HA -0.090 4.225 4.320 -0.009 0.000 0.206 61 K C 2.295 178.913 176.600 0.029 0.000 1.050 61 K CA 1.447 57.746 56.287 0.020 0.000 0.935 61 K CB -0.376 32.124 32.500 -0.001 0.000 0.715 61 K HN 0.459 nan 8.250 nan 0.000 0.439 62 A N 0.769 123.604 122.820 0.025 0.000 1.898 62 A HA -0.204 4.111 4.320 -0.009 0.000 0.216 62 A C 1.946 179.586 177.584 0.093 0.000 1.181 62 A CA 1.700 53.756 52.037 0.032 0.000 0.620 62 A CB -0.680 18.316 19.000 -0.007 0.000 0.819 62 A HN 0.350 nan 8.150 nan 0.000 0.442 63 H N -0.460 118.647 119.070 0.062 0.000 2.462 63 H HA 0.072 4.622 4.556 -0.009 0.000 0.292 63 H C 2.059 177.481 175.328 0.156 0.000 1.049 63 H CA 1.367 57.515 56.048 0.167 0.000 1.334 63 H CB -0.374 29.607 29.762 0.366 0.000 1.404 63 H HN 0.350 nan 8.280 nan 0.000 0.544 64 G N 0.158 109.012 108.800 0.090 0.000 2.443 64 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.219 64 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.219 64 G C 1.653 176.562 174.900 0.015 0.000 1.131 64 G CA 0.509 45.630 45.100 0.035 0.000 0.775 64 G HN 0.393 nan 8.290 nan 0.000 0.547 65 K N 0.435 120.843 120.400 0.013 0.000 2.155 65 K HA 0.017 4.332 4.320 -0.009 0.000 0.203 65 K C 2.280 178.900 176.600 0.033 0.000 1.052 65 K CA 0.777 57.075 56.287 0.017 0.000 0.948 65 K CB -0.092 32.416 32.500 0.013 0.000 0.728 65 K HN 0.187 nan 8.250 nan 0.000 0.448 66 K N 0.062 120.460 120.400 -0.004 0.000 2.167 66 K HA -0.026 4.289 4.320 -0.009 0.000 0.203 66 K C 1.889 178.505 176.600 0.026 0.000 1.052 66 K CA 0.715 57.000 56.287 -0.004 0.000 0.956 66 K CB 0.262 32.732 32.500 -0.049 0.000 0.735 66 K HN -0.026 nan 8.250 nan 0.000 0.451 67 V N 1.396 121.314 119.914 0.006 0.000 2.453 67 V HA -0.193 3.922 4.120 -0.009 0.000 0.247 67 V C 2.080 178.394 176.094 0.366 0.000 1.048 67 V CA 1.161 63.552 62.300 0.152 0.000 1.049 67 V CB -0.251 31.663 31.823 0.152 0.000 0.672 67 V HN 0.204 nan 8.190 nan 0.000 0.457 68 L N 1.234 122.626 121.223 0.282 0.000 2.141 68 L HA 0.048 4.383 4.340 -0.009 0.000 0.209 68 L C 2.319 179.439 176.870 0.416 0.000 1.094 68 L CA 2.074 57.133 54.840 0.365 0.000 0.763 68 L CB -1.033 41.117 42.059 0.152 0.000 0.908 68 L HN 0.295 nan 8.230 nan 0.000 0.437 69 G N -1.474 107.481 108.800 0.259 0.000 2.443 69 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.219 69 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.219 69 G C 1.547 176.578 174.900 0.218 0.000 1.131 69 G CA 0.602 45.832 45.100 0.217 0.000 0.775 69 G HN 0.535 nan 8.290 nan 0.000 0.547 70 A N -0.089 122.864 122.820 0.222 0.000 2.016 70 A HA 0.331 4.646 4.320 -0.009 0.000 0.217 70 A C 2.021 179.748 177.584 0.238 0.000 1.162 70 A CA 0.589 52.730 52.037 0.173 0.000 0.662 70 A CB -0.327 18.767 19.000 0.157 0.000 0.812 70 A HN 0.291 nan 8.150 nan 0.000 0.450 71 F N 0.213 120.319 119.950 0.261 0.000 2.293 71 F HA -0.056 4.468 4.527 -0.006 0.000 0.297 71 F C 2.630 178.479 175.800 0.082 0.000 1.089 71 F CA 1.463 59.583 58.000 0.200 0.000 1.377 71 F CB 0.123 39.254 39.000 0.218 0.000 1.051 71 F HN 0.141 nan 8.300 nan 0.000 0.511 72 S N -0.824 115.124 115.700 0.414 0.000 2.406 72 S HA -0.174 4.291 4.470 -0.009 0.000 0.228 72 S C 1.787 176.480 174.600 0.155 0.000 1.020 72 S CA 0.939 59.333 58.200 0.323 0.000 0.965 72 S CB -0.245 63.273 63.200 0.531 0.000 0.798 72 S HN 0.361 nan 8.310 nan 0.000 0.488 73 D N 1.118 121.604 120.400 0.143 0.000 2.178 73 D HA -0.036 4.599 4.640 -0.009 0.000 0.202 73 D C 1.927 178.263 176.300 0.059 0.000 0.974 73 D CA 0.917 54.959 54.000 0.071 0.000 0.841 73 D CB -0.117 40.655 40.800 -0.047 0.000 0.953 73 D HN 0.479 nan 8.370 nan 0.000 0.478 74 G N 0.157 109.009 108.800 0.087 0.000 2.551 74 G HA2 -0.059 3.896 3.960 -0.009 0.000 0.216 74 G HA3 -0.059 3.896 3.960 -0.009 0.000 0.216 74 G C 1.755 176.709 174.900 0.090 0.000 1.137 74 G CA -0.136 45.076 45.100 0.187 0.000 0.798 74 G HN 0.238 nan 8.290 nan 0.000 0.536 75 L N 0.309 121.523 121.223 -0.015 0.000 2.418 75 L HA 0.181 4.516 4.340 -0.009 0.000 0.218 75 L C 2.911 179.710 176.870 -0.118 0.000 1.125 75 L CA 0.625 55.391 54.840 -0.123 0.000 0.835 75 L CB 0.101 41.978 42.059 -0.305 0.000 0.953 75 L HN 0.299 nan 8.230 nan 0.000 0.454 76 A N -1.600 121.146 122.820 -0.123 0.000 2.147 76 A HA 0.002 4.317 4.320 -0.009 0.000 0.211 76 A C 0.505 177.780 177.584 -0.515 0.000 1.160 76 A CA 0.366 52.232 52.037 -0.285 0.000 0.781 76 A CB -0.309 18.508 19.000 -0.305 0.000 0.842 76 A HN 0.462 nan 8.150 nan 0.000 0.475 77 H N -0.687 118.349 119.070 -0.056 0.000 2.551 77 H HA 0.405 4.955 4.556 -0.009 0.000 0.238 77 H C 0.752 176.063 175.328 -0.028 0.000 1.345 77 H CA -0.316 55.697 56.048 -0.057 0.000 1.105 77 H CB 0.212 29.915 29.762 -0.099 0.000 1.805 77 H HN 0.213 nan 8.280 nan 0.000 0.553 78 L N -0.026 121.209 121.223 0.021 0.000 2.201 78 L HA -0.136 4.198 4.340 -0.009 0.000 0.212 78 L C 1.196 178.083 176.870 0.028 0.000 1.105 78 L CA 1.111 55.964 54.840 0.021 0.000 0.775 78 L CB 0.074 42.117 42.059 -0.026 0.000 0.913 78 L HN 0.516 nan 8.230 nan 0.000 0.440 79 D N -0.673 119.739 120.400 0.021 0.000 2.234 79 D HA -0.083 4.552 4.640 -0.009 0.000 0.205 79 D C 0.632 176.948 176.300 0.027 0.000 0.962 79 D CA 0.786 54.794 54.000 0.014 0.000 0.855 79 D CB -0.091 40.709 40.800 -0.000 0.000 0.951 79 D HN 0.190 nan 8.370 nan 0.000 0.500 80 N N 0.350 119.077 118.700 0.046 0.000 2.727 80 N HA 0.168 4.903 4.740 -0.009 0.000 0.252 80 N C 0.333 175.864 175.510 0.035 0.000 1.283 80 N CA -0.097 52.968 53.050 0.025 0.000 0.782 80 N CB 0.614 39.103 38.487 0.004 0.000 1.199 80 N HN -0.143 nan 8.380 nan 0.000 0.520 81 L N 1.100 122.368 121.223 0.074 0.000 2.209 81 L HA 0.143 4.477 4.340 -0.009 0.000 0.207 81 L C 2.054 179.041 176.870 0.194 0.000 1.094 81 L CA 0.553 55.508 54.840 0.191 0.000 0.790 81 L CB -0.010 42.164 42.059 0.191 0.000 0.932 81 L HN 0.396 nan 8.230 nan 0.000 0.447 82 K N 0.220 120.638 120.400 0.030 0.000 2.057 82 K HA -0.103 4.211 4.320 -0.009 0.000 0.207 82 K C 2.069 178.629 176.600 -0.067 0.000 1.049 82 K CA 1.491 57.733 56.287 -0.075 0.000 0.931 82 K CB -0.377 31.983 32.500 -0.233 0.000 0.714 82 K HN 0.373 nan 8.250 nan 0.000 0.440 83 G N 0.384 109.135 108.800 -0.083 0.000 2.430 83 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.216 83 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.216 83 G C 1.443 176.234 174.900 -0.183 0.000 1.146 83 G CA 0.787 45.819 45.100 -0.113 0.000 0.793 83 G HN 0.197 nan 8.290 nan 0.000 0.537 84 T N 0.729 115.128 114.554 -0.258 0.000 2.821 84 T HA -0.007 4.337 4.350 -0.009 0.000 0.267 84 T C 1.531 175.842 174.700 -0.650 0.000 1.046 84 T CA 0.699 62.483 62.100 -0.528 0.000 1.139 84 T CB -0.247 68.202 68.868 -0.699 0.000 0.871 84 T HN 0.292 nan 8.240 nan 0.000 0.454 85 F N 0.521 120.384 119.950 -0.145 0.000 2.664 85 F HA 0.509 5.031 4.527 -0.009 0.000 0.303 85 F C 2.071 177.798 175.800 -0.122 0.000 1.092 85 F CA -0.534 57.375 58.000 -0.152 0.000 1.305 85 F CB -0.217 38.665 39.000 -0.196 0.000 1.054 85 F HN 0.070 nan 8.300 nan 0.000 0.565 86 A N 0.383 123.202 122.820 -0.001 0.000 1.908 86 A HA -0.197 4.118 4.320 -0.009 0.000 0.218 86 A C 2.264 179.843 177.584 -0.007 0.000 1.181 86 A CA 2.515 54.546 52.037 -0.010 0.000 0.627 86 A CB -1.138 17.837 19.000 -0.042 0.000 0.818 86 A HN 0.361 nan 8.150 nan 0.000 0.445 87 T N -0.115 114.425 114.554 -0.024 0.000 2.812 87 T HA 0.003 4.348 4.350 -0.009 0.000 0.264 87 T C 1.787 176.500 174.700 0.022 0.000 1.042 87 T CA 1.259 63.351 62.100 -0.014 0.000 1.140 87 T CB -0.387 68.461 68.868 -0.033 0.000 0.870 87 T HN 0.313 nan 8.240 nan 0.000 0.445 88 L N 1.064 122.321 121.223 0.058 0.000 2.217 88 L HA 0.014 4.349 4.340 -0.009 0.000 0.211 88 L C 2.928 179.909 176.870 0.185 0.000 1.107 88 L CA 0.689 55.623 54.840 0.158 0.000 0.783 88 L CB -0.470 41.695 42.059 0.177 0.000 0.919 88 L HN 0.299 nan 8.230 nan 0.000 0.442 89 S N -0.247 115.491 115.700 0.063 0.000 2.406 89 S HA -0.155 4.310 4.470 -0.009 0.000 0.228 89 S C 1.801 176.400 174.600 -0.001 0.000 1.020 89 S CA 1.105 59.314 58.200 0.014 0.000 0.965 89 S CB 0.015 63.224 63.200 0.015 0.000 0.798 89 S HN 0.437 nan 8.310 nan 0.000 0.488 90 E N 0.227 120.421 120.200 -0.010 0.000 2.107 90 E HA -0.099 4.246 4.350 -0.009 0.000 0.191 90 E C 1.999 178.558 176.600 -0.068 0.000 0.982 90 E CA 0.979 57.347 56.400 -0.053 0.000 0.809 90 E CB -0.192 29.484 29.700 -0.040 0.000 0.756 90 E HN 0.381 nan 8.360 nan 0.000 0.459 91 L N 0.597 121.801 121.223 -0.033 0.000 1.988 91 L HA -0.152 4.182 4.340 -0.009 0.000 0.207 91 L C 1.915 178.699 176.870 -0.144 0.000 1.071 91 L CA 2.040 56.822 54.840 -0.096 0.000 0.744 91 L CB -0.469 41.523 42.059 -0.112 0.000 0.893 91 L HN 0.063 nan 8.230 nan 0.000 0.433 92 H N -1.932 117.101 119.070 -0.062 0.000 2.457 92 H HA -0.059 4.492 4.556 -0.009 0.000 0.294 92 H C 2.061 177.407 175.328 0.031 0.000 1.064 92 H CA 1.577 57.623 56.048 -0.003 0.000 1.330 92 H CB -0.270 29.485 29.762 -0.012 0.000 1.395 92 H HN 0.415 nan 8.280 nan 0.000 0.541 93 C N -0.538 118.755 119.300 -0.011 0.000 2.519 93 C HA 0.035 4.490 4.460 -0.009 0.000 0.297 93 C C 2.154 176.850 174.990 -0.491 0.000 1.414 93 C CA 0.085 58.915 59.018 -0.313 0.000 1.893 93 C CB 0.045 27.407 27.740 -0.629 0.000 2.134 93 C HN 0.563 nan 8.230 nan 0.000 0.580 94 D N 1.129 121.293 120.400 -0.393 0.000 2.194 94 D HA -0.050 4.585 4.640 -0.009 0.000 0.204 94 D C 1.955 177.996 176.300 -0.432 0.000 0.964 94 D CA 1.028 54.795 54.000 -0.388 0.000 0.846 94 D CB -0.123 40.559 40.800 -0.195 0.000 0.962 94 D HN 0.579 nan 8.370 nan 0.000 0.490 95 K N 0.114 120.329 120.400 -0.307 0.000 2.161 95 K HA 0.178 4.493 4.320 -0.009 0.000 0.205 95 K C 2.290 178.821 176.600 -0.116 0.000 1.035 95 K CA 0.120 56.305 56.287 -0.171 0.000 0.970 95 K CB 0.138 32.581 32.500 -0.096 0.000 0.866 95 K HN -0.012 nan 8.250 nan 0.000 0.461 96 L N 0.282 121.440 121.223 -0.108 0.000 2.240 96 L HA 0.011 4.346 4.340 -0.009 0.000 0.211 96 L C -0.000 177.012 176.870 0.237 0.000 1.106 96 L CA 0.444 55.310 54.840 0.044 0.000 0.793 96 L CB -0.455 41.572 42.059 -0.053 0.000 0.927 96 L HN 0.395 nan 8.230 nan 0.000 0.446 97 H N -0.833 118.333 119.070 0.161 0.000 2.819 97 H HA -0.098 4.452 4.556 -0.009 0.000 0.315 97 H C -0.340 175.166 175.328 0.297 0.000 1.242 97 H CA 0.062 56.253 56.048 0.239 0.000 1.157 97 H CB -1.943 27.942 29.762 0.206 0.000 1.451 97 H HN 0.062 nan 8.280 nan 0.000 0.430 98 V N 1.112 121.158 119.914 0.220 0.000 2.530 98 V HA 0.024 4.139 4.120 -0.009 0.000 0.282 98 V C 1.226 177.313 176.094 -0.011 0.000 1.048 98 V CA -0.271 61.995 62.300 -0.056 0.000 0.997 98 V CB 1.810 33.516 31.823 -0.195 0.000 0.987 98 V HN 0.320 nan 8.190 nan 0.000 0.477 99 D N 7.398 127.732 120.400 -0.111 0.000 2.425 99 D HA 0.069 4.703 4.640 -0.009 0.000 0.247 99 D C -1.279 174.612 176.300 -0.682 0.000 1.147 99 D CA -1.291 52.519 54.000 -0.316 0.000 0.879 99 D CB 1.952 42.647 40.800 -0.175 0.000 1.179 99 D HN 0.317 nan 8.370 nan 0.000 0.456 100 P HA -0.170 nan 4.420 nan 0.000 0.223 100 P C 0.911 177.817 177.300 -0.658 0.000 1.144 100 P CA 0.827 63.306 63.100 -1.034 0.000 0.783 100 P CB 0.437 31.824 31.700 -0.522 0.000 0.771 101 E N 0.737 120.688 120.200 -0.415 0.000 2.204 101 E HA -0.122 4.222 4.350 -0.009 0.000 0.194 101 E C 1.788 178.291 176.600 -0.160 0.000 0.989 101 E CA 1.023 57.294 56.400 -0.214 0.000 0.824 101 E CB -0.774 28.834 29.700 -0.154 0.000 0.756 101 E HN 0.173 nan 8.360 nan 0.000 0.477 102 N N -0.279 118.294 118.700 -0.212 0.000 2.396 102 N HA -0.097 4.638 4.740 -0.009 0.000 0.180 102 N C 1.113 176.679 175.510 0.094 0.000 1.028 102 N CA 0.663 53.684 53.050 -0.048 0.000 0.893 102 N CB -0.159 38.337 38.487 0.015 0.000 0.967 102 N HN 0.220 nan 8.380 nan 0.000 0.440 103 F N 1.674 121.614 119.950 -0.017 0.000 2.186 103 F HA 0.030 4.551 4.527 -0.010 0.000 0.299 103 F C 2.503 178.307 175.800 0.007 0.000 1.090 103 F CA 0.437 58.420 58.000 -0.028 0.000 1.307 103 F CB -0.845 38.107 39.000 -0.079 0.000 1.019 103 F HN 0.022 nan 8.300 nan 0.000 0.489 104 R N 0.688 121.293 120.500 0.175 0.000 2.090 104 R HA -0.087 4.248 4.340 -0.009 0.000 0.228 104 R C 2.097 178.444 176.300 0.078 0.000 1.110 104 R CA 0.908 57.072 56.100 0.107 0.000 0.973 104 R CB -0.306 30.022 30.300 0.047 0.000 0.869 104 R HN 0.300 nan 8.270 nan 0.000 0.440 105 L N 0.589 121.823 121.223 0.018 0.000 2.109 105 L HA -0.157 4.178 4.340 -0.009 0.000 0.207 105 L C 2.415 179.329 176.870 0.073 0.000 1.086 105 L CA 0.435 55.237 54.840 -0.062 0.000 0.760 105 L CB -0.395 41.432 42.059 -0.388 0.000 0.910 105 L HN 0.224 nan 8.230 nan 0.000 0.437 106 L N 0.338 121.638 121.223 0.129 0.000 2.093 106 L HA -0.026 4.309 4.340 -0.009 0.000 0.208 106 L C 2.313 179.281 176.870 0.164 0.000 1.085 106 L CA 1.939 56.884 54.840 0.175 0.000 0.755 106 L CB -1.034 41.164 42.059 0.232 0.000 0.904 106 L HN 0.112 nan 8.230 nan 0.000 0.435 107 G N -0.905 108.017 108.800 0.202 0.000 2.408 107 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.217 107 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.217 107 G C 1.396 176.366 174.900 0.117 0.000 1.150 107 G CA 0.761 45.979 45.100 0.197 0.000 0.776 107 G HN 0.436 nan 8.290 nan 0.000 0.542 108 N N -0.030 118.743 118.700 0.122 0.000 2.331 108 N HA -0.029 4.706 4.740 -0.009 0.000 0.180 108 N C 2.154 177.725 175.510 0.102 0.000 1.019 108 N CA 0.451 53.573 53.050 0.119 0.000 0.881 108 N CB -0.050 38.513 38.487 0.127 0.000 0.972 108 N HN 0.182 nan 8.380 nan 0.000 0.435 109 V N 0.606 120.583 119.914 0.104 0.000 2.719 109 V HA -0.055 4.060 4.120 -0.009 0.000 0.252 109 V C 2.110 178.199 176.094 -0.009 0.000 1.065 109 V CA 0.642 62.984 62.300 0.070 0.000 1.086 109 V CB -0.294 31.596 31.823 0.111 0.000 0.700 109 V HN 0.193 nan 8.190 nan 0.000 0.467 110 L N -0.178 121.022 121.223 -0.038 0.000 2.056 110 L HA -0.080 4.255 4.340 -0.009 0.000 0.207 110 L C 2.337 179.120 176.870 -0.144 0.000 1.078 110 L CA 1.781 56.540 54.840 -0.135 0.000 0.749 110 L CB -0.319 41.570 42.059 -0.284 0.000 0.901 110 L HN 0.118 nan 8.230 nan 0.000 0.433 111 V N -1.362 118.513 119.914 -0.066 0.000 2.407 111 V HA -0.334 3.781 4.120 -0.009 0.000 0.248 111 V C 2.540 178.542 176.094 -0.154 0.000 1.055 111 V CA 1.804 64.082 62.300 -0.036 0.000 1.049 111 V CB -0.674 31.252 31.823 0.172 0.000 0.662 111 V HN 0.626 nan 8.190 nan 0.000 0.455 112 C N -0.937 118.321 119.300 -0.070 0.000 2.457 112 C HA -0.043 4.411 4.460 -0.009 0.000 0.278 112 C C 2.702 177.629 174.990 -0.105 0.000 1.309 112 C CA 0.598 59.576 59.018 -0.066 0.000 1.735 112 C CB -0.589 27.136 27.740 -0.026 0.000 1.992 112 C HN 0.443 nan 8.230 nan 0.000 0.493 113 V N 0.835 120.683 119.914 -0.110 0.000 2.453 113 V HA -0.139 3.976 4.120 -0.009 0.000 0.247 113 V C 2.247 178.305 176.094 -0.061 0.000 1.048 113 V CA 1.553 63.829 62.300 -0.040 0.000 1.049 113 V CB -0.519 31.270 31.823 -0.058 0.000 0.672 113 V HN 0.542 nan 8.190 nan 0.000 0.457 114 L N 0.110 121.165 121.223 -0.281 0.000 2.201 114 L HA -0.093 4.242 4.340 -0.009 0.000 0.212 114 L C 2.615 179.158 176.870 -0.544 0.000 1.105 114 L CA 1.314 55.925 54.840 -0.382 0.000 0.775 114 L CB -0.643 41.018 42.059 -0.664 0.000 0.913 114 L HN 0.359 nan 8.230 nan 0.000 0.440 115 A N -1.320 121.074 122.820 -0.711 0.000 1.930 115 A HA -0.214 4.100 4.320 -0.009 0.000 0.215 115 A C 2.239 179.790 177.584 -0.055 0.000 1.176 115 A CA 1.049 52.837 52.037 -0.415 0.000 0.632 115 A CB -0.729 18.155 19.000 -0.193 0.000 0.819 115 A HN 0.448 nan 8.150 nan 0.000 0.445 116 H N -1.772 117.215 119.070 -0.140 0.000 2.428 116 H HA -0.092 4.454 4.556 -0.016 0.000 0.296 116 H C 1.803 177.013 175.328 -0.196 0.000 1.062 116 H CA 1.443 57.416 56.048 -0.125 0.000 1.350 116 H CB -0.005 29.689 29.762 -0.114 0.000 1.403 116 H HN 0.628 nan 8.280 nan 0.000 0.533 117 H N -1.158 117.763 119.070 -0.247 0.000 2.415 117 H HA -0.048 4.506 4.556 -0.002 0.000 0.297 117 H C 1.385 176.354 175.328 -0.598 0.000 1.048 117 H CA 0.949 56.712 56.048 -0.475 0.000 1.365 117 H CB 0.166 29.576 29.762 -0.587 0.000 1.421 117 H HN 0.346 nan 8.280 nan 0.000 0.533 118 F N -0.005 119.943 119.950 -0.004 0.000 2.717 118 F HA 0.181 4.705 4.527 -0.006 0.000 0.295 118 F C 1.903 177.732 175.800 0.048 0.000 1.117 118 F CA 0.424 58.444 58.000 0.034 0.000 1.361 118 F CB 0.432 39.489 39.000 0.095 0.000 1.112 118 F HN 0.223 nan 8.300 nan 0.000 0.594 119 G N 1.095 109.991 108.800 0.160 0.000 2.583 119 G HA2 -0.461 3.493 3.960 -0.009 0.000 0.292 119 G HA3 -0.461 3.493 3.960 -0.009 0.000 0.292 119 G C 1.047 176.065 174.900 0.196 0.000 1.203 119 G CA 0.737 45.913 45.100 0.126 0.000 0.987 119 G HN 0.190 nan 8.290 nan 0.000 0.554 120 K N 0.497 120.981 120.400 0.141 0.000 2.160 120 K HA -0.027 4.287 4.320 -0.009 0.000 0.206 120 K C 2.414 179.104 176.600 0.151 0.000 1.047 120 K CA 2.033 58.397 56.287 0.127 0.000 0.930 120 K CB -0.268 32.283 32.500 0.085 0.000 0.720 120 K HN 0.573 nan 8.250 nan 0.000 0.450 121 E N -0.974 119.342 120.200 0.193 0.000 2.204 121 E HA -0.151 4.194 4.350 -0.009 0.000 0.195 121 E C -0.218 176.507 176.600 0.208 0.000 0.990 121 E CA 0.349 56.861 56.400 0.187 0.000 0.821 121 E CB 0.025 29.866 29.700 0.235 0.000 0.750 121 E HN 0.175 nan 8.360 nan 0.000 0.477 122 F N 2.443 122.460 119.950 0.111 0.000 2.640 122 F HA 0.080 4.602 4.527 -0.008 0.000 0.354 122 F C 0.166 176.017 175.800 0.084 0.000 1.213 122 F CA -0.365 57.693 58.000 0.095 0.000 1.314 122 F CB -0.424 38.656 39.000 0.133 0.000 1.679 122 F HN -0.213 nan 8.300 nan 0.000 0.622 123 T N 1.499 116.024 114.554 -0.049 0.000 2.856 123 T HA 0.150 4.495 4.350 -0.009 0.000 0.306 123 T C -1.524 173.077 174.700 -0.165 0.000 1.062 123 T CA -1.329 60.734 62.100 -0.062 0.000 1.083 123 T CB 1.002 69.849 68.868 -0.036 0.000 0.984 123 T HN 0.169 nan 8.240 nan 0.000 0.542 124 P HA -0.030 nan 4.420 nan 0.000 0.216 124 P C -1.475 175.757 177.300 -0.114 0.000 1.150 124 P CA 1.192 64.238 63.100 -0.090 0.000 0.843 124 P CB -1.001 30.680 31.700 -0.031 0.000 0.787 125 P HA -0.039 nan 4.420 nan 0.000 0.225 125 P C 1.425 178.651 177.300 -0.123 0.000 1.156 125 P CA 0.784 63.832 63.100 -0.087 0.000 0.787 125 P CB -0.239 31.424 31.700 -0.062 0.000 0.802 126 V N -0.147 119.657 119.914 -0.183 0.000 2.453 126 V HA -0.233 3.882 4.120 -0.009 0.000 0.247 126 V C 2.634 178.577 176.094 -0.251 0.000 1.048 126 V CA 1.690 63.868 62.300 -0.202 0.000 1.049 126 V CB -1.054 30.641 31.823 -0.213 0.000 0.672 126 V HN 0.180 nan 8.190 nan 0.000 0.457 127 Q N 0.097 119.603 119.800 -0.490 0.000 2.084 127 Q HA -0.205 4.130 4.340 -0.009 0.000 0.202 127 Q C 2.287 178.269 176.000 -0.031 0.000 0.978 127 Q CA 1.898 57.486 55.803 -0.359 0.000 0.844 127 Q CB -0.273 28.291 28.738 -0.289 0.000 0.898 127 Q HN 0.617 nan 8.270 nan 0.000 0.426 128 A N 0.650 123.435 122.820 -0.059 0.000 1.978 128 A HA -0.167 4.147 4.320 -0.009 0.000 0.220 128 A C 2.194 179.769 177.584 -0.015 0.000 1.170 128 A CA 1.776 53.802 52.037 -0.018 0.000 0.636 128 A CB -0.792 18.189 19.000 -0.032 0.000 0.810 128 A HN 0.561 nan 8.150 nan 0.000 0.448 129 A N -1.748 121.038 122.820 -0.057 0.000 1.897 129 A HA 0.027 4.342 4.320 -0.009 0.000 0.215 129 A C 2.046 179.557 177.584 -0.122 0.000 1.181 129 A CA 1.329 53.293 52.037 -0.120 0.000 0.620 129 A CB -0.700 18.172 19.000 -0.212 0.000 0.821 129 A HN 0.526 nan 8.150 nan 0.000 0.443 130 Y N 0.409 120.715 120.300 0.009 0.000 2.352 130 Y HA -0.143 4.403 4.550 -0.006 0.000 0.292 130 Y C 2.707 178.658 175.900 0.086 0.000 1.136 130 Y CA 1.476 59.621 58.100 0.075 0.000 1.227 130 Y CB 0.014 38.593 38.460 0.198 0.000 0.991 130 Y HN 0.320 nan 8.280 nan 0.000 0.545 131 Q N 0.254 120.178 119.800 0.206 0.000 2.172 131 Q HA -0.137 4.198 4.340 -0.009 0.000 0.200 131 Q C 1.932 177.994 176.000 0.102 0.000 0.964 131 Q CA 1.122 57.016 55.803 0.151 0.000 0.855 131 Q CB -0.168 28.637 28.738 0.113 0.000 0.918 131 Q HN 0.496 nan 8.270 nan 0.000 0.444 132 K N -0.003 120.434 120.400 0.062 0.000 2.103 132 K HA -0.044 4.270 4.320 -0.009 0.000 0.204 132 K C 2.187 178.811 176.600 0.039 0.000 1.052 132 K CA 0.869 57.178 56.287 0.036 0.000 0.945 132 K CB 0.107 32.612 32.500 0.009 0.000 0.722 132 K HN -0.024 nan 8.250 nan 0.000 0.443 133 V N 1.389 121.327 119.914 0.041 0.000 2.244 133 V HA -0.212 3.903 4.120 -0.009 0.000 0.244 133 V C 2.370 178.530 176.094 0.109 0.000 1.042 133 V CA 1.891 64.220 62.300 0.049 0.000 1.006 133 V CB -0.490 31.345 31.823 0.020 0.000 0.641 133 V HN 0.231 nan 8.190 nan 0.000 0.446 134 V N -0.744 119.287 119.914 0.195 0.000 2.720 134 V HA -0.090 4.024 4.120 -0.009 0.000 0.256 134 V C 2.282 178.454 176.094 0.130 0.000 1.082 134 V CA 1.913 64.363 62.300 0.250 0.000 1.101 134 V CB -1.144 30.847 31.823 0.280 0.000 0.693 134 V HN 0.383 nan 8.190 nan 0.000 0.479 135 A N 0.992 123.867 122.820 0.091 0.000 1.975 135 A HA 0.284 4.599 4.320 -0.009 0.000 0.215 135 A C 2.307 179.907 177.584 0.027 0.000 1.170 135 A CA 1.243 53.317 52.037 0.062 0.000 0.656 135 A CB -1.085 17.951 19.000 0.059 0.000 0.821 135 A HN 0.643 nan 8.150 nan 0.000 0.449 136 G N -0.490 108.316 108.800 0.010 0.000 2.403 136 G HA2 -0.031 3.924 3.960 -0.009 0.000 0.216 136 G HA3 -0.031 3.924 3.960 -0.009 0.000 0.216 136 G C 1.434 176.262 174.900 -0.120 0.000 1.154 136 G CA 1.159 46.250 45.100 -0.016 0.000 0.784 136 G HN 0.265 nan 8.290 nan 0.000 0.538 137 V N 1.488 121.265 119.914 -0.229 0.000 2.427 137 V HA -0.090 4.025 4.120 -0.009 0.000 0.248 137 V C 3.273 179.031 176.094 -0.559 0.000 1.051 137 V CA 1.880 63.795 62.300 -0.642 0.000 1.048 137 V CB -0.647 30.725 31.823 -0.750 0.000 0.666 137 V HN 0.458 nan 8.190 nan 0.000 0.456 138 A N 0.171 122.858 122.820 -0.222 0.000 1.873 138 A HA -0.216 4.099 4.320 -0.009 0.000 0.215 138 A C 2.134 179.754 177.584 0.060 0.000 1.186 138 A CA 1.924 53.941 52.037 -0.033 0.000 0.616 138 A CB -0.643 18.418 19.000 0.102 0.000 0.823 138 A HN 0.541 nan 8.150 nan 0.000 0.442 139 N N 0.144 118.878 118.700 0.057 0.000 2.244 139 N HA -0.073 4.662 4.740 -0.009 0.000 0.183 139 N C 1.855 177.465 175.510 0.166 0.000 1.016 139 N CA 1.360 54.509 53.050 0.166 0.000 0.866 139 N CB -0.338 38.245 38.487 0.161 0.000 0.980 139 N HN 0.457 nan 8.380 nan 0.000 0.430 140 A N 0.468 123.289 122.820 0.002 0.000 1.929 140 A HA -0.027 4.287 4.320 -0.009 0.000 0.216 140 A C 2.184 179.739 177.584 -0.050 0.000 1.176 140 A CA 0.705 52.729 52.037 -0.021 0.000 0.628 140 A CB -0.512 18.448 19.000 -0.067 0.000 0.816 140 A HN 0.216 nan 8.150 nan 0.000 0.444 141 L N -0.990 120.094 121.223 -0.232 0.000 2.395 141 L HA 0.141 4.475 4.340 -0.009 0.000 0.218 141 L C 2.154 178.995 176.870 -0.048 0.000 1.130 141 L CA 1.326 55.963 54.840 -0.339 0.000 0.826 141 L CB -0.092 41.425 42.059 -0.904 0.000 0.941 141 L HN 0.318 nan 8.230 nan 0.000 0.451 142 A N -2.857 120.057 122.820 0.157 0.000 2.460 142 A HA 0.021 4.336 4.320 -0.009 0.000 0.258 142 A C 1.781 179.276 177.584 -0.148 0.000 1.300 142 A CA -0.198 52.010 52.037 0.284 0.000 0.913 142 A CB -0.909 18.278 19.000 0.312 0.000 1.031 142 A HN 0.460 nan 8.150 nan 0.000 0.512 143 H N 0.285 119.227 119.070 -0.214 0.000 2.423 143 H HA -0.017 4.533 4.556 -0.009 0.000 0.297 143 H C 0.998 176.200 175.328 -0.210 0.000 1.075 143 H CA 1.070 56.956 56.048 -0.269 0.000 1.342 143 H CB 0.349 30.096 29.762 -0.025 0.000 1.395 143 H HN 0.206 nan 8.280 nan 0.000 0.530 144 K N 0.404 120.732 120.400 -0.121 0.000 2.555 144 K HA -0.082 4.233 4.320 -0.009 0.000 0.193 144 K C 0.683 177.118 176.600 -0.275 0.000 1.032 144 K CA 0.425 56.598 56.287 -0.189 0.000 1.004 144 K CB -0.047 32.325 32.500 -0.213 0.000 0.804 144 K HN 0.439 nan 8.250 nan 0.000 0.496 145 Y N -0.790 119.412 120.300 -0.164 0.000 2.481 145 Y HA 0.110 4.654 4.550 -0.009 0.000 0.258 145 Y C 0.986 176.863 175.900 -0.039 0.000 1.103 145 Y CA -0.307 57.736 58.100 -0.095 0.000 1.287 145 Y CB 0.128 38.532 38.460 -0.093 0.000 1.108 145 Y HN 0.135 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.081 119.070 0.019 0.000 2.539 146 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 146 H CA 0.000 55.997 56.048 -0.086 0.000 1.023 146 H CB 0.000 29.589 29.762 -0.288 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496