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 3bbf_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 N N 1.201 119.877 118.700 -0.039 0.000 1.920 3 N HA -0.069 4.671 4.740 -0.000 0.000 0.307 3 N C 0.208 175.697 175.510 -0.035 0.000 1.305 3 N CA 0.868 53.895 53.050 -0.039 0.000 0.800 3 N CB 0.284 38.756 38.487 -0.024 0.000 1.035 3 N HN 0.625 nan 8.380 nan 0.000 0.498 4 L N 0.697 121.893 121.223 -0.045 0.000 2.472 4 L HA 0.085 4.425 4.340 -0.000 0.000 0.260 4 L C 1.389 178.260 176.870 0.002 0.000 1.209 4 L CA -0.325 54.497 54.840 -0.029 0.000 0.817 4 L CB 0.304 42.339 42.059 -0.042 0.000 1.106 4 L HN 0.568 nan 8.230 nan 0.000 0.479 5 E N 1.808 122.021 120.200 0.023 0.000 2.437 5 E HA 0.050 4.400 4.350 -0.000 0.000 0.263 5 E C -0.806 175.812 176.600 0.030 0.000 1.030 5 E CA 0.055 56.474 56.400 0.032 0.000 0.934 5 E CB 0.610 30.336 29.700 0.044 0.000 0.943 5 E HN 0.370 nan 8.360 nan 0.000 0.444 6 R N 1.995 122.512 120.500 0.029 0.000 2.771 6 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 6 R C -0.839 175.492 176.300 0.051 0.000 0.987 6 R CA -0.833 55.286 56.100 0.033 0.000 0.908 6 R CB 2.253 32.570 30.300 0.030 0.000 1.213 6 R HN 0.508 nan 8.270 nan 0.000 0.468 7 T N 0.599 115.192 114.554 0.065 0.000 2.896 7 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 7 T C -1.684 173.123 174.700 0.180 0.000 1.108 7 T CA -0.535 61.630 62.100 0.108 0.000 1.004 7 T CB 1.089 69.987 68.868 0.050 0.000 1.159 7 T HN 0.349 nan 8.240 nan 0.000 0.499 8 F N 4.886 124.889 119.950 0.089 0.000 2.410 8 F HA 0.703 5.230 4.527 -0.000 0.000 0.349 8 F C -1.002 174.864 175.800 0.111 0.000 1.117 8 F CA -1.165 56.897 58.000 0.103 0.000 1.104 8 F CB 0.478 39.555 39.000 0.128 0.000 1.122 8 F HN 0.275 nan 8.300 nan 0.000 0.483 9 I N 5.974 126.107 120.570 -0.728 0.000 2.466 9 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 9 I C -0.556 175.045 176.117 -0.860 0.000 1.026 9 I CA -0.835 60.124 61.300 -0.568 0.000 1.078 9 I CB 1.076 38.829 38.000 -0.412 0.000 1.249 9 I HN 0.725 nan 8.210 nan 0.000 0.429 10 A N 7.379 129.825 122.820 -0.623 0.000 2.355 10 A HA 0.803 5.122 4.320 -0.000 0.000 0.317 10 A C -0.507 176.975 177.584 -0.171 0.000 1.094 10 A CA -0.551 51.192 52.037 -0.490 0.000 0.764 10 A CB 1.055 19.703 19.000 -0.587 0.000 1.230 10 A HN 0.627 nan 8.150 nan 0.000 0.448 11 I N 2.848 123.357 120.570 -0.101 0.000 2.337 11 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 11 I C 0.509 176.632 176.117 0.009 0.000 1.046 11 I CA -0.143 61.155 61.300 -0.003 0.000 1.324 11 I CB 0.931 38.948 38.000 0.028 0.000 1.409 11 I HN 0.664 nan 8.210 nan 0.000 0.494 12 K N 7.341 127.763 120.400 0.038 0.000 2.149 12 K HA 0.170 4.490 4.320 -0.000 0.000 0.245 12 K C -1.540 175.067 176.600 0.012 0.000 1.024 12 K CA -1.186 55.103 56.287 0.004 0.000 0.899 12 K CB 0.256 32.794 32.500 0.064 0.000 1.038 12 K HN 0.231 nan 8.250 nan 0.000 0.496 13 P HA -0.217 nan 4.420 nan 0.000 0.216 13 P C 0.455 177.815 177.300 0.100 0.000 1.150 13 P CA 1.390 64.492 63.100 0.005 0.000 0.837 13 P CB 0.046 31.709 31.700 -0.062 0.000 0.786 14 D N -0.850 119.665 120.400 0.192 0.000 2.144 14 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 14 D C 2.195 178.560 176.300 0.108 0.000 0.984 14 D CA 1.640 55.750 54.000 0.183 0.000 0.834 14 D CB -1.536 39.412 40.800 0.248 0.000 0.955 14 D HN 0.147 nan 8.370 nan 0.000 0.465 15 G N 1.026 109.887 108.800 0.100 0.000 2.446 15 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 15 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 15 G C 1.910 176.828 174.900 0.031 0.000 1.168 15 G CA 1.375 46.505 45.100 0.049 0.000 0.771 15 G HN 0.308 nan 8.290 nan 0.000 0.551 16 V N 0.356 120.312 119.914 0.070 0.000 2.270 16 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 16 V C 2.970 179.103 176.094 0.065 0.000 1.043 16 V CA 1.827 64.181 62.300 0.089 0.000 1.014 16 V CB -0.447 31.487 31.823 0.186 0.000 0.645 16 V HN 0.287 nan 8.190 nan 0.000 0.447 17 Q N 0.044 119.887 119.800 0.071 0.000 2.170 17 Q HA -0.136 4.203 4.340 -0.000 0.000 0.203 17 Q C 2.226 178.245 176.000 0.033 0.000 0.976 17 Q CA 1.342 57.180 55.803 0.058 0.000 0.858 17 Q CB -0.270 28.509 28.738 0.069 0.000 0.907 17 Q HN 0.596 nan 8.270 nan 0.000 0.433 18 R N -0.661 119.850 120.500 0.019 0.000 2.310 18 R HA 0.123 4.462 4.340 -0.000 0.000 0.202 18 R C 0.783 177.056 176.300 -0.045 0.000 0.933 18 R CA 0.486 56.581 56.100 -0.008 0.000 1.054 18 R CB 0.278 30.572 30.300 -0.011 0.000 0.985 18 R HN 0.292 nan 8.270 nan 0.000 0.489 19 G N 1.397 110.175 108.800 -0.037 0.000 2.225 19 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 19 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 19 G C 0.333 175.174 174.900 -0.098 0.000 1.060 19 G CA -0.091 44.977 45.100 -0.052 0.000 0.833 19 G HN 0.326 nan 8.290 nan 0.000 0.498 20 L N -0.357 120.787 121.223 -0.131 0.000 2.667 20 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 20 L C 2.482 179.288 176.870 -0.106 0.000 1.138 20 L CA -0.198 54.517 54.840 -0.208 0.000 0.921 20 L CB 0.326 42.166 42.059 -0.365 0.000 1.180 20 L HN 0.205 nan 8.230 nan 0.000 0.487 21 V N 0.677 120.561 119.914 -0.051 0.000 2.255 21 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 21 V C 2.608 178.709 176.094 0.012 0.000 1.051 21 V CA 2.404 64.698 62.300 -0.011 0.000 1.018 21 V CB -1.079 30.727 31.823 -0.030 0.000 0.641 21 V HN 0.594 nan 8.190 nan 0.000 0.445 22 G N -0.378 108.420 108.800 -0.004 0.000 2.421 22 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.216 22 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.216 22 G C 1.481 176.407 174.900 0.044 0.000 1.171 22 G CA 1.133 46.247 45.100 0.023 0.000 0.775 22 G HN 0.550 nan 8.290 nan 0.000 0.543 23 E N 0.796 121.003 120.200 0.011 0.000 2.049 23 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 23 E C 2.397 179.052 176.600 0.090 0.000 1.007 23 E CA 1.263 57.683 56.400 0.034 0.000 0.809 23 E CB -0.474 29.199 29.700 -0.045 0.000 0.749 23 E HN 0.522 nan 8.360 nan 0.000 0.450 24 I N 0.065 120.685 120.570 0.083 0.000 2.142 24 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 24 I C 2.446 178.718 176.117 0.258 0.000 1.078 24 I CA 1.260 62.664 61.300 0.173 0.000 1.343 24 I CB -0.313 37.772 38.000 0.143 0.000 1.046 24 I HN 0.172 nan 8.210 nan 0.000 0.405 25 I N 0.653 121.356 120.570 0.221 0.000 2.163 25 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 25 I C 2.657 178.937 176.117 0.272 0.000 1.085 25 I CA 1.471 62.958 61.300 0.312 0.000 1.347 25 I CB -0.492 37.683 38.000 0.292 0.000 1.044 25 I HN 0.234 nan 8.210 nan 0.000 0.408 26 K N 1.258 121.766 120.400 0.180 0.000 2.074 26 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 26 K C 2.295 178.940 176.600 0.074 0.000 1.048 26 K CA 1.638 58.000 56.287 0.125 0.000 0.926 26 K CB -0.073 32.479 32.500 0.086 0.000 0.713 26 K HN 0.274 nan 8.250 nan 0.000 0.444 27 R N -0.720 119.814 120.500 0.057 0.000 2.096 27 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 27 R C 2.323 178.489 176.300 -0.223 0.000 1.127 27 R CA 1.712 57.766 56.100 -0.076 0.000 0.968 27 R CB -0.323 29.921 30.300 -0.094 0.000 0.861 27 R HN 0.221 nan 8.270 nan 0.000 0.440 28 F N 0.990 120.787 119.950 -0.254 0.000 2.163 28 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 28 F C 2.314 177.934 175.800 -0.299 0.000 1.094 28 F CA 1.172 58.873 58.000 -0.498 0.000 1.290 28 F CB -0.091 38.015 39.000 -1.490 0.000 1.017 28 F HN 0.015 nan 8.300 nan 0.000 0.483 29 E N -0.066 120.188 120.200 0.090 0.000 2.077 29 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 29 E C 2.126 178.767 176.600 0.067 0.000 0.989 29 E CA 1.251 57.784 56.400 0.221 0.000 0.800 29 E CB -0.304 29.556 29.700 0.266 0.000 0.746 29 E HN 0.524 nan 8.360 nan 0.000 0.452 30 Q N 0.538 120.334 119.800 -0.007 0.000 2.170 30 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 30 Q C 2.047 177.959 176.000 -0.146 0.000 0.976 30 Q CA 1.143 56.910 55.803 -0.061 0.000 0.858 30 Q CB -0.061 28.635 28.738 -0.070 0.000 0.907 30 Q HN -0.062 nan 8.270 nan 0.000 0.433 31 K N -0.392 119.857 120.400 -0.251 0.000 2.283 31 K HA -0.085 4.234 4.320 -0.000 0.000 0.202 31 K C 1.006 177.311 176.600 -0.493 0.000 1.048 31 K CA 1.435 57.457 56.287 -0.442 0.000 0.948 31 K CB -0.074 32.015 32.500 -0.685 0.000 0.742 31 K HN 0.301 nan 8.250 nan 0.000 0.458 32 G N -1.450 107.167 108.800 -0.305 0.000 2.184 32 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 32 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 32 G C -0.153 174.748 174.900 0.002 0.000 0.995 32 G CA -0.087 44.910 45.100 -0.171 0.000 0.651 32 G HN 0.126 nan 8.290 nan 0.000 0.511 33 F N 1.145 121.201 119.950 0.176 0.000 2.450 33 F HA 0.560 5.086 4.527 -0.000 0.000 0.339 33 F C 1.193 177.287 175.800 0.491 0.000 1.146 33 F CA -0.734 57.464 58.000 0.330 0.000 1.267 33 F CB 0.620 39.822 39.000 0.337 0.000 1.178 33 F HN 0.133 nan 8.300 nan 0.000 0.585 34 R N 2.816 123.696 120.500 0.634 0.000 2.265 34 R HA 0.435 4.775 4.340 -0.000 0.000 0.319 34 R C -1.090 175.350 176.300 0.233 0.000 1.006 34 R CA -1.005 55.313 56.100 0.363 0.000 0.880 34 R CB 0.674 31.022 30.300 0.080 0.000 1.077 34 R HN 0.612 nan 8.270 nan 0.000 0.454 35 L N 5.938 127.144 121.223 -0.028 0.000 2.418 35 L HA 0.053 4.392 4.340 -0.000 0.000 0.274 35 L C 0.209 176.947 176.870 -0.219 0.000 1.135 35 L CA 0.575 55.032 54.840 -0.638 0.000 0.870 35 L CB 1.457 43.091 42.059 -0.709 0.000 1.154 35 L HN 0.653 nan 8.230 nan 0.000 0.462 36 V N 4.667 124.385 119.914 -0.327 0.000 2.795 36 V HA 0.465 4.585 4.120 -0.000 0.000 0.243 36 V C 0.725 176.674 176.094 -0.241 0.000 1.069 36 V CA 0.845 63.037 62.300 -0.181 0.000 1.089 36 V CB -0.152 31.556 31.823 -0.191 0.000 0.756 36 V HN 0.900 nan 8.190 nan 0.000 0.471 37 A N 0.020 122.580 122.820 -0.433 0.000 2.574 37 A HA 0.867 5.186 4.320 -0.000 0.000 0.297 37 A C -1.110 176.227 177.584 -0.412 0.000 1.062 37 A CA -0.363 51.361 52.037 -0.521 0.000 0.686 37 A CB 2.169 20.508 19.000 -1.100 0.000 1.285 37 A HN 0.176 nan 8.150 nan 0.000 0.403 38 M N 1.964 121.514 119.600 -0.084 0.000 2.373 38 M HA 0.543 5.022 4.480 -0.000 0.000 0.290 38 M C -1.881 174.590 176.300 0.286 0.000 1.143 38 M CA -0.302 55.075 55.300 0.129 0.000 0.949 38 M CB 1.930 34.509 32.600 -0.036 0.000 1.756 38 M HN 0.928 nan 8.290 nan 0.000 0.494 39 K N 2.150 122.747 120.400 0.328 0.000 2.578 39 K HA 0.614 4.934 4.320 -0.000 0.000 0.287 39 K C -2.216 174.542 176.600 0.264 0.000 1.010 39 K CA -0.872 55.563 56.287 0.247 0.000 0.889 39 K CB 2.124 34.747 32.500 0.204 0.000 1.514 39 K HN 0.507 nan 8.250 nan 0.000 0.424 40 F N 2.607 122.586 119.950 0.048 0.000 2.507 40 F HA 0.629 5.156 4.527 -0.000 0.000 0.328 40 F C -1.460 174.355 175.800 0.026 0.000 1.136 40 F CA -0.724 57.296 58.000 0.033 0.000 0.930 40 F CB 1.273 40.287 39.000 0.023 0.000 1.166 40 F HN 0.640 nan 8.300 nan 0.000 0.436 41 L N 3.539 124.550 121.223 -0.354 0.000 2.622 41 L HA 0.613 4.952 4.340 -0.000 0.000 0.258 41 L C -1.600 175.083 176.870 -0.311 0.000 0.996 41 L CA -1.203 53.456 54.840 -0.301 0.000 0.858 41 L CB 2.076 44.062 42.059 -0.123 0.000 1.449 41 L HN 0.642 nan 8.230 nan 0.000 0.411 42 R N 2.069 122.417 120.500 -0.252 0.000 2.210 42 R HA 0.677 5.017 4.340 -0.000 0.000 0.338 42 R C -0.259 175.971 176.300 -0.117 0.000 1.062 42 R CA 0.021 56.019 56.100 -0.170 0.000 0.902 42 R CB 1.153 31.364 30.300 -0.149 0.000 1.050 42 R HN 0.891 nan 8.270 nan 0.000 0.461 43 A N 3.491 126.279 122.820 -0.054 0.000 2.401 43 A HA 0.206 4.526 4.320 -0.000 0.000 0.259 43 A C 0.272 177.815 177.584 -0.069 0.000 1.103 43 A CA -0.324 51.679 52.037 -0.056 0.000 0.789 43 A CB 0.513 19.566 19.000 0.089 0.000 1.035 43 A HN 0.890 nan 8.150 nan 0.000 0.491 44 S N 1.833 117.471 115.700 -0.103 0.000 2.593 44 S HA 0.123 4.593 4.470 -0.000 0.000 0.269 44 S C 0.775 175.355 174.600 -0.033 0.000 1.334 44 S CA 0.068 58.226 58.200 -0.071 0.000 1.015 44 S CB 0.668 63.813 63.200 -0.090 0.000 0.912 44 S HN 0.724 nan 8.310 nan 0.000 0.541 45 E N 0.577 120.761 120.200 -0.027 0.000 2.130 45 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 45 E C 1.767 178.369 176.600 0.002 0.000 0.998 45 E CA 1.314 57.706 56.400 -0.014 0.000 0.806 45 E CB -0.065 29.628 29.700 -0.012 0.000 0.738 45 E HN 0.658 nan 8.360 nan 0.000 0.459 46 E N -0.024 120.175 120.200 -0.002 0.000 2.072 46 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 46 E C 1.962 178.561 176.600 -0.002 0.000 0.985 46 E CA 0.970 57.374 56.400 0.005 0.000 0.801 46 E CB -0.341 29.353 29.700 -0.010 0.000 0.750 46 E HN 0.330 nan 8.360 nan 0.000 0.452 47 H N 0.645 119.613 119.070 -0.170 0.000 2.321 47 H HA -0.024 4.531 4.556 -0.000 0.000 0.300 47 H C 2.193 177.374 175.328 -0.244 0.000 1.087 47 H CA 1.573 57.442 56.048 -0.298 0.000 1.319 47 H CB -0.291 29.198 29.762 -0.455 0.000 1.379 47 H HN 0.034 nan 8.280 nan 0.000 0.501 48 L N -0.039 121.118 121.223 -0.109 0.000 2.056 48 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 48 L C 2.484 179.428 176.870 0.123 0.000 1.078 48 L CA 1.487 56.321 54.840 -0.011 0.000 0.749 48 L CB -0.327 41.767 42.059 0.059 0.000 0.901 48 L HN 0.224 nan 8.230 nan 0.000 0.433 49 K N -0.500 119.974 120.400 0.123 0.000 2.103 49 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 49 K C 2.245 178.972 176.600 0.212 0.000 1.048 49 K CA 1.244 57.712 56.287 0.301 0.000 0.930 49 K CB -0.077 32.576 32.500 0.256 0.000 0.716 49 K HN 0.172 nan 8.250 nan 0.000 0.444 50 Q N -0.276 119.546 119.800 0.037 0.000 2.046 50 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 50 Q C 1.998 177.962 176.000 -0.059 0.000 0.975 50 Q CA 1.694 57.472 55.803 -0.043 0.000 0.836 50 Q CB -0.638 28.018 28.738 -0.138 0.000 0.896 50 Q HN 0.465 nan 8.270 nan 0.000 0.428 51 H N -0.922 118.002 119.070 -0.244 0.000 2.319 51 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 51 H C 0.347 175.582 175.328 -0.155 0.000 1.092 51 H CA 1.675 57.563 56.048 -0.266 0.000 1.302 51 H CB -0.093 29.459 29.762 -0.349 0.000 1.373 51 H HN 0.226 nan 8.280 nan 0.000 0.497 52 Y N -0.116 120.271 120.300 0.146 0.000 2.645 52 Y HA 0.135 4.685 4.550 -0.000 0.000 0.307 52 Y C 1.767 177.800 175.900 0.221 0.000 1.151 52 Y CA -0.216 58.008 58.100 0.206 0.000 1.291 52 Y CB -0.530 38.168 38.460 0.397 0.000 1.135 52 Y HN 0.324 nan 8.280 nan 0.000 0.523 53 I N 0.842 121.524 120.570 0.188 0.000 2.264 53 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 53 I C 2.316 178.412 176.117 -0.034 0.000 1.111 53 I CA 1.955 63.287 61.300 0.053 0.000 1.382 53 I CB -0.038 37.964 38.000 0.004 0.000 1.060 53 I HN 0.341 nan 8.210 nan 0.000 0.418 54 D N 0.876 121.290 120.400 0.022 0.000 2.265 54 D HA -0.241 4.399 4.640 -0.000 0.000 0.208 54 D C 1.713 177.998 176.300 -0.025 0.000 0.977 54 D CA 1.311 55.314 54.000 0.004 0.000 0.871 54 D CB -0.404 40.424 40.800 0.047 0.000 0.925 54 D HN 0.461 nan 8.370 nan 0.000 0.485 55 L N 0.300 121.518 121.223 -0.008 0.000 2.628 55 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 55 L C 2.344 178.936 176.870 -0.463 0.000 1.137 55 L CA -0.160 54.633 54.840 -0.078 0.000 0.909 55 L CB 0.002 42.160 42.059 0.165 0.000 1.137 55 L HN 0.007 nan 8.230 nan 0.000 0.470 56 K N -0.861 119.082 120.400 -0.761 0.000 2.281 56 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 56 K C 0.595 176.691 176.600 -0.840 0.000 1.046 56 K CA 1.441 56.825 56.287 -1.506 0.000 0.938 56 K CB -0.032 31.905 32.500 -0.937 0.000 0.737 56 K HN 0.171 nan 8.250 nan 0.000 0.458 57 D N 0.444 120.573 120.400 -0.451 0.000 2.349 57 D HA 0.058 4.698 4.640 -0.000 0.000 0.214 57 D C -0.012 176.159 176.300 -0.216 0.000 1.063 57 D CA 0.101 53.943 54.000 -0.263 0.000 0.847 57 D CB 0.325 41.021 40.800 -0.173 0.000 0.933 57 D HN 0.101 nan 8.370 nan 0.000 0.513 58 R N 0.883 121.200 120.500 -0.306 0.000 2.531 58 R HA 0.200 4.539 4.340 -0.000 0.000 0.273 58 R C -1.508 174.594 176.300 -0.330 0.000 1.070 58 R CA -1.602 54.288 56.100 -0.350 0.000 1.112 58 R CB -0.194 29.706 30.300 -0.666 0.000 1.049 58 R HN -0.119 nan 8.270 nan 0.000 0.508 59 P HA -0.118 nan 4.420 nan 0.000 0.218 59 P C 0.827 178.140 177.300 0.022 0.000 1.148 59 P CA 1.321 64.408 63.100 -0.021 0.000 0.822 59 P CB -0.043 31.708 31.700 0.084 0.000 0.784 60 F N -3.839 116.163 119.950 0.087 0.000 2.797 60 F HA 0.262 4.789 4.527 -0.000 0.000 0.302 60 F C 1.825 177.672 175.800 0.080 0.000 1.130 60 F CA -0.576 57.462 58.000 0.062 0.000 1.387 60 F CB -1.431 37.587 39.000 0.031 0.000 1.107 60 F HN -0.215 nan 8.300 nan 0.000 0.577 61 F N 3.440 123.167 119.950 -0.372 0.000 2.095 61 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 61 F C -0.738 175.042 175.800 -0.033 0.000 1.104 61 F CA 1.340 59.196 58.000 -0.239 0.000 1.232 61 F CB -1.595 37.226 39.000 -0.298 0.000 0.987 61 F HN -0.102 nan 8.300 nan 0.000 0.475 62 P HA -0.091 nan 4.420 nan 0.000 0.215 62 P C 1.803 179.058 177.300 -0.076 0.000 1.153 62 P CA 2.218 65.273 63.100 -0.074 0.000 0.853 62 P CB -0.588 31.144 31.700 0.053 0.000 0.788 63 G N 0.092 108.897 108.800 0.009 0.000 2.418 63 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 63 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 63 G C 1.476 176.427 174.900 0.085 0.000 1.158 63 G CA 0.712 45.845 45.100 0.055 0.000 0.771 63 G HN 0.233 nan 8.290 nan 0.000 0.545 64 L N 0.884 122.151 121.223 0.074 0.000 1.994 64 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 64 L C 2.911 179.801 176.870 0.033 0.000 1.071 64 L CA 1.651 56.559 54.840 0.115 0.000 0.745 64 L CB -0.714 41.357 42.059 0.020 0.000 0.892 64 L HN 0.079 nan 8.230 nan 0.000 0.431 65 V N -0.022 119.777 119.914 -0.192 0.000 2.343 65 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 65 V C 2.676 178.737 176.094 -0.055 0.000 1.051 65 V CA 2.200 64.394 62.300 -0.176 0.000 1.036 65 V CB -0.789 30.787 31.823 -0.412 0.000 0.654 65 V HN 0.545 nan 8.190 nan 0.000 0.451 66 K N -0.415 119.970 120.400 -0.026 0.000 2.026 66 K HA -0.253 4.066 4.320 -0.000 0.000 0.208 66 K C 2.317 178.966 176.600 0.081 0.000 1.048 66 K CA 2.121 58.422 56.287 0.024 0.000 0.929 66 K CB -0.462 32.058 32.500 0.034 0.000 0.713 66 K HN 0.570 nan 8.250 nan 0.000 0.439 67 Y N 0.657 120.958 120.300 0.001 0.000 2.181 67 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 67 Y C 1.813 177.739 175.900 0.042 0.000 1.146 67 Y CA 1.592 59.706 58.100 0.023 0.000 1.164 67 Y CB -0.192 38.284 38.460 0.027 0.000 0.982 67 Y HN 0.032 nan 8.280 nan 0.000 0.515 68 M N 0.898 120.338 119.600 -0.268 0.000 2.374 68 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 68 M C 1.768 177.985 176.300 -0.137 0.000 1.067 68 M CA 1.311 56.422 55.300 -0.316 0.000 1.103 68 M CB -1.167 31.390 32.600 -0.071 0.000 1.402 68 M HN 0.568 nan 8.290 nan 0.000 0.444 69 N N 0.341 118.999 118.700 -0.069 0.000 2.353 69 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 69 N C 1.235 176.722 175.510 -0.038 0.000 1.098 69 N CA 0.709 53.732 53.050 -0.045 0.000 0.872 69 N CB 0.373 38.843 38.487 -0.028 0.000 0.970 69 N HN 0.310 nan 8.380 nan 0.000 0.467 70 S N -1.096 114.588 115.700 -0.025 0.000 2.561 70 S HA 0.224 4.693 4.470 -0.000 0.000 0.225 70 S C 0.838 175.439 174.600 0.001 0.000 0.977 70 S CA 0.246 58.453 58.200 0.012 0.000 0.926 70 S CB 0.253 63.495 63.200 0.071 0.000 0.769 70 S HN 0.316 nan 8.310 nan 0.000 0.533 71 G N 0.953 109.734 108.800 -0.031 0.000 2.559 71 G HA2 0.556 4.516 3.960 -0.000 0.000 0.291 71 G HA3 0.556 4.516 3.960 -0.000 0.000 0.291 71 G C -3.524 171.323 174.900 -0.088 0.000 1.424 71 G CA -1.309 43.770 45.100 -0.034 0.000 0.786 71 G HN 0.047 nan 8.290 nan 0.000 0.485 72 P HA 0.431 nan 4.420 nan 0.000 0.272 72 P C -0.680 176.521 177.300 -0.164 0.000 1.230 72 P CA -0.209 62.700 63.100 -0.318 0.000 0.788 72 P CB 1.951 33.191 31.700 -0.766 0.000 0.949 73 V N 1.847 121.656 119.914 -0.174 0.000 2.823 73 V HA 0.240 4.360 4.120 -0.000 0.000 0.312 73 V C -0.307 175.841 176.094 0.090 0.000 1.072 73 V CA -0.934 61.358 62.300 -0.014 0.000 0.937 73 V CB 2.646 34.461 31.823 -0.013 0.000 1.013 73 V HN 0.210 nan 8.190 nan 0.000 0.430 74 V N 4.537 124.540 119.914 0.147 0.000 2.333 74 V HA 0.695 4.814 4.120 -0.000 0.000 0.274 74 V C 0.413 176.500 176.094 -0.011 0.000 1.028 74 V CA -0.405 61.997 62.300 0.170 0.000 0.851 74 V CB 1.127 33.039 31.823 0.150 0.000 1.000 74 V HN 0.952 nan 8.190 nan 0.000 0.456 75 A N 7.073 129.907 122.820 0.023 0.000 2.292 75 A HA 0.951 5.271 4.320 -0.000 0.000 0.319 75 A C -0.437 177.271 177.584 0.207 0.000 1.206 75 A CA -0.487 51.519 52.037 -0.051 0.000 0.835 75 A CB 0.844 19.859 19.000 0.024 0.000 1.164 75 A HN 0.819 nan 8.150 nan 0.000 0.505 76 M N 1.813 121.410 119.600 -0.006 0.000 2.531 76 M HA 0.455 4.934 4.480 -0.000 0.000 0.286 76 M C -1.339 174.875 176.300 -0.143 0.000 1.232 76 M CA -0.640 54.612 55.300 -0.080 0.000 0.877 76 M CB 2.660 35.150 32.600 -0.183 0.000 1.726 76 M HN 0.323 nan 8.290 nan 0.000 0.463 77 V N 1.083 120.773 119.914 -0.373 0.000 2.448 77 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 77 V C -1.571 174.296 176.094 -0.378 0.000 1.025 77 V CA -0.460 61.686 62.300 -0.257 0.000 0.859 77 V CB 1.386 33.026 31.823 -0.305 0.000 0.988 77 V HN 0.787 nan 8.190 nan 0.000 0.431 78 W N 2.150 123.360 121.300 -0.149 0.000 2.666 78 W HA 0.656 5.316 4.660 -0.000 0.000 0.334 78 W C 0.039 176.495 176.519 -0.104 0.000 1.051 78 W CA -0.438 56.841 57.345 -0.110 0.000 1.224 78 W CB 1.503 30.877 29.460 -0.144 0.000 1.405 78 W HN 0.549 nan 8.180 nan 0.000 0.513 79 E N 1.713 122.047 120.200 0.223 0.000 2.212 79 E HA 0.756 5.105 4.350 -0.000 0.000 0.268 79 E C -0.187 176.574 176.600 0.268 0.000 0.902 79 E CA -0.634 55.850 56.400 0.140 0.000 0.779 79 E CB 1.786 31.525 29.700 0.065 0.000 1.172 79 E HN 0.661 nan 8.360 nan 0.000 0.409 80 G N 2.123 111.056 108.800 0.222 0.000 2.325 80 G HA2 0.190 4.150 3.960 -0.000 0.000 0.297 80 G HA3 0.190 4.150 3.960 -0.000 0.000 0.297 80 G C -1.665 173.432 174.900 0.328 0.000 1.448 80 G CA -0.985 44.373 45.100 0.431 0.000 0.838 80 G HN 0.543 nan 8.290 nan 0.000 0.579 81 L N 1.076 122.547 121.223 0.414 0.000 2.559 81 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 81 L C 1.183 178.227 176.870 0.291 0.000 1.205 81 L CA 1.517 56.544 54.840 0.311 0.000 0.907 81 L CB -0.816 41.486 42.059 0.405 0.000 1.153 81 L HN 0.843 nan 8.230 nan 0.000 0.490 82 N N 1.060 119.866 118.700 0.176 0.000 2.741 82 N HA -0.256 4.483 4.740 -0.000 0.000 0.251 82 N C 0.912 176.493 175.510 0.117 0.000 1.112 82 N CA 0.567 53.699 53.050 0.137 0.000 0.750 82 N CB -1.310 37.260 38.487 0.138 0.000 1.119 82 N HN 0.498 nan 8.380 nan 0.000 0.561 83 V N -0.214 119.728 119.914 0.048 0.000 2.490 83 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 83 V C 1.902 177.913 176.094 -0.139 0.000 1.061 83 V CA 2.121 64.276 62.300 -0.242 0.000 1.064 83 V CB -0.030 31.486 31.823 -0.512 0.000 0.670 83 V HN 0.359 nan 8.190 nan 0.000 0.461 84 V N 0.365 120.258 119.914 -0.034 0.000 2.261 84 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 84 V C 2.513 178.615 176.094 0.013 0.000 1.047 84 V CA 2.546 64.847 62.300 0.001 0.000 1.015 84 V CB -0.813 31.027 31.823 0.029 0.000 0.642 84 V HN 0.585 nan 8.190 nan 0.000 0.446 85 K N 1.038 121.455 120.400 0.028 0.000 2.001 85 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 85 K C 2.216 178.839 176.600 0.038 0.000 1.048 85 K CA 2.350 58.657 56.287 0.034 0.000 0.932 85 K CB -0.971 31.552 32.500 0.039 0.000 0.715 85 K HN 0.638 nan 8.250 nan 0.000 0.437 86 T N -2.669 111.925 114.554 0.066 0.000 2.951 86 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 86 T C 2.036 176.776 174.700 0.067 0.000 1.073 86 T CA 0.941 63.094 62.100 0.089 0.000 1.134 86 T CB -0.827 68.142 68.868 0.170 0.000 0.884 86 T HN 0.237 nan 8.240 nan 0.000 0.479 87 G N 1.763 110.585 108.800 0.037 0.000 2.476 87 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 87 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 87 G C 1.883 176.806 174.900 0.038 0.000 1.164 87 G CA 0.550 45.673 45.100 0.040 0.000 0.768 87 G HN 0.504 nan 8.290 nan 0.000 0.560 88 R N -0.416 120.098 120.500 0.023 0.000 2.096 88 R HA 0.005 4.344 4.340 -0.000 0.000 0.235 88 R C 2.699 179.003 176.300 0.007 0.000 1.127 88 R CA 1.024 57.133 56.100 0.014 0.000 0.968 88 R CB -0.421 29.885 30.300 0.011 0.000 0.861 88 R HN 0.318 nan 8.270 nan 0.000 0.440 89 V N 1.340 121.255 119.914 0.001 0.000 2.358 89 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 89 V C 2.342 178.416 176.094 -0.033 0.000 1.047 89 V CA 1.822 64.115 62.300 -0.011 0.000 1.035 89 V CB -0.369 31.449 31.823 -0.009 0.000 0.658 89 V HN 0.359 nan 8.190 nan 0.000 0.452 90 M N -0.447 119.119 119.600 -0.057 0.000 2.159 90 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 90 M C 1.990 178.255 176.300 -0.058 0.000 1.063 90 M CA 1.942 57.177 55.300 -0.108 0.000 1.110 90 M CB -0.189 32.261 32.600 -0.250 0.000 1.374 90 M HN 0.253 nan 8.290 nan 0.000 0.411 91 L N 0.010 121.230 121.223 -0.004 0.000 2.083 91 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 91 L C 1.484 178.371 176.870 0.027 0.000 1.083 91 L CA 0.744 55.610 54.840 0.044 0.000 0.752 91 L CB -1.471 40.625 42.059 0.062 0.000 0.899 91 L HN 0.692 nan 8.230 nan 0.000 0.433 92 G N -0.387 108.417 108.800 0.007 0.000 2.447 92 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.220 92 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.220 92 G C -0.784 174.120 174.900 0.008 0.000 1.261 92 G CA -0.781 44.320 45.100 0.000 0.000 1.000 92 G HN 0.047 nan 8.290 nan 0.000 0.515 93 E N -0.226 119.976 120.200 0.005 0.000 2.345 93 E HA 0.437 4.786 4.350 -0.000 0.000 0.259 93 E C 1.728 178.336 176.600 0.013 0.000 1.117 93 E CA 0.187 56.592 56.400 0.007 0.000 0.913 93 E CB 0.616 30.315 29.700 -0.000 0.000 1.057 93 E HN 0.527 nan 8.360 nan 0.000 0.432 94 T N 0.965 115.528 114.554 0.014 0.000 2.653 94 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 94 T C 0.972 175.668 174.700 -0.006 0.000 1.035 94 T CA 1.309 63.417 62.100 0.014 0.000 1.154 94 T CB -0.170 68.701 68.868 0.005 0.000 0.862 94 T HN 0.264 nan 8.240 nan 0.000 0.441 95 N N 1.792 120.480 118.700 -0.020 0.000 2.411 95 N HA 0.132 4.872 4.740 -0.000 0.000 0.259 95 N C -2.162 173.340 175.510 -0.015 0.000 1.103 95 N CA -2.236 50.797 53.050 -0.029 0.000 0.954 95 N CB 1.641 40.106 38.487 -0.037 0.000 1.085 95 N HN -0.035 nan 8.380 nan 0.000 0.485 96 P HA -0.122 nan 4.420 nan 0.000 0.217 96 P C 0.775 178.068 177.300 -0.012 0.000 1.148 96 P CA 1.177 64.275 63.100 -0.002 0.000 0.828 96 P CB 0.172 31.876 31.700 0.007 0.000 0.783 97 A N -0.134 122.676 122.820 -0.017 0.000 2.032 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 97 A C 1.700 179.273 177.584 -0.018 0.000 1.165 97 A CA 1.955 53.981 52.037 -0.018 0.000 0.645 97 A CB -1.059 17.929 19.000 -0.020 0.000 0.807 97 A HN 0.139 nan 8.150 nan 0.000 0.453 98 D N -0.493 119.897 120.400 -0.017 0.000 2.369 98 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 98 D C -0.205 176.085 176.300 -0.017 0.000 1.077 98 D CA 0.180 54.171 54.000 -0.016 0.000 0.842 98 D CB 0.329 41.121 40.800 -0.013 0.000 0.947 98 D HN 0.201 nan 8.370 nan 0.000 0.509 99 S N 1.665 117.354 115.700 -0.018 0.000 2.489 99 S HA 0.177 4.647 4.470 -0.000 0.000 0.277 99 S C 0.462 175.041 174.600 -0.034 0.000 1.230 99 S CA -0.628 57.559 58.200 -0.021 0.000 1.053 99 S CB 1.517 64.708 63.200 -0.014 0.000 0.955 99 S HN -0.064 nan 8.310 nan 0.000 0.488 100 K N 3.127 123.504 120.400 -0.039 0.000 2.237 100 K HA 0.304 4.624 4.320 -0.000 0.000 0.270 100 K C -2.634 173.925 176.600 -0.068 0.000 1.015 100 K CA -2.564 53.695 56.287 -0.048 0.000 0.949 100 K CB -0.295 32.178 32.500 -0.044 0.000 0.976 100 K HN 0.273 nan 8.250 nan 0.000 0.472 101 P HA -0.028 nan 4.420 nan 0.000 0.264 101 P C 0.725 177.964 177.300 -0.102 0.000 1.183 101 P CA 0.881 63.922 63.100 -0.098 0.000 0.763 101 P CB 0.380 32.030 31.700 -0.083 0.000 0.807 102 G N 1.322 110.042 108.800 -0.134 0.000 2.259 102 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 102 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 102 G C 0.360 175.188 174.900 -0.121 0.000 1.001 102 G CA 0.213 45.238 45.100 -0.124 0.000 0.627 102 G HN 0.821 nan 8.290 nan 0.000 0.501 103 T N -0.634 113.854 114.554 -0.110 0.000 2.849 103 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 103 T C 1.763 176.409 174.700 -0.090 0.000 1.004 103 T CA -0.066 61.984 62.100 -0.084 0.000 1.021 103 T CB 1.573 70.409 68.868 -0.054 0.000 1.013 103 T HN 0.239 nan 8.240 nan 0.000 0.527 104 I N 0.643 121.209 120.570 -0.006 0.000 2.142 104 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 104 I C 3.084 179.281 176.117 0.133 0.000 1.078 104 I CA 1.308 62.683 61.300 0.123 0.000 1.343 104 I CB -0.335 37.786 38.000 0.203 0.000 1.046 104 I HN 0.673 nan 8.210 nan 0.000 0.405 105 R N 0.646 121.199 120.500 0.089 0.000 2.092 105 R HA -0.077 4.262 4.340 -0.000 0.000 0.231 105 R C 2.419 178.725 176.300 0.010 0.000 1.119 105 R CA 1.284 57.432 56.100 0.080 0.000 0.970 105 R CB -0.677 29.660 30.300 0.062 0.000 0.864 105 R HN 0.460 nan 8.270 nan 0.000 0.440 106 G N 1.164 109.936 108.800 -0.046 0.000 2.422 106 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 106 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 106 G C 0.847 175.651 174.900 -0.160 0.000 1.146 106 G CA 0.929 45.978 45.100 -0.085 0.000 0.769 106 G HN 0.207 nan 8.290 nan 0.000 0.547 107 D N -0.319 119.893 120.400 -0.314 0.000 2.194 107 D HA 0.043 4.683 4.640 -0.000 0.000 0.204 107 D C 1.511 177.483 176.300 -0.547 0.000 0.964 107 D CA 0.637 54.277 54.000 -0.600 0.000 0.846 107 D CB -0.017 40.130 40.800 -1.089 0.000 0.962 107 D HN 0.391 nan 8.370 nan 0.000 0.490 108 F N -0.497 119.458 119.950 0.010 0.000 2.789 108 F HA 0.234 4.761 4.527 -0.000 0.000 0.320 108 F C 0.600 176.411 175.800 0.018 0.000 1.079 108 F CA -0.619 57.392 58.000 0.017 0.000 1.205 108 F CB 0.373 39.389 39.000 0.027 0.000 1.046 108 F HN -0.165 nan 8.300 nan 0.000 0.586 109 C N 0.209 119.602 119.300 0.154 0.000 2.779 109 C HA 0.579 5.039 4.460 -0.000 0.000 0.314 109 C C 1.502 176.518 174.990 0.044 0.000 1.231 109 C CA -0.546 58.531 59.018 0.097 0.000 1.652 109 C CB 1.627 29.422 27.740 0.092 0.000 2.198 109 C HN 0.316 nan 8.230 nan 0.000 0.483 110 I N -0.118 120.467 120.570 0.025 0.000 4.033 110 I HA 0.152 4.321 4.170 -0.000 0.000 0.296 110 I C 0.544 176.654 176.117 -0.013 0.000 1.210 110 I CA 0.457 61.760 61.300 0.004 0.000 1.341 110 I CB 0.171 38.173 38.000 0.004 0.000 1.369 110 I HN 0.603 nan 8.210 nan 0.000 0.453 111 Q N 0.881 120.666 119.800 -0.024 0.000 2.342 111 Q HA 0.246 4.586 4.340 -0.000 0.000 0.267 111 Q C 0.524 176.484 176.000 -0.067 0.000 1.038 111 Q CA -0.234 55.539 55.803 -0.049 0.000 0.832 111 Q CB 3.310 32.012 28.738 -0.061 0.000 1.323 111 Q HN 0.056 nan 8.270 nan 0.000 0.448 112 V N 3.515 123.379 119.914 -0.083 0.000 2.469 112 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 112 V C 1.301 177.317 176.094 -0.130 0.000 1.064 112 V CA 2.763 65.002 62.300 -0.101 0.000 1.066 112 V CB -0.283 31.455 31.823 -0.142 0.000 0.667 112 V HN 0.953 nan 8.190 nan 0.000 0.461 113 G N -0.365 108.328 108.800 -0.178 0.000 2.920 113 G HA2 0.021 3.980 3.960 -0.000 0.000 0.208 113 G HA3 0.021 3.980 3.960 -0.000 0.000 0.208 113 G C 0.808 175.403 174.900 -0.509 0.000 1.159 113 G CA -0.213 44.722 45.100 -0.274 0.000 0.784 113 G HN 0.424 nan 8.290 nan 0.000 0.535 114 R N 1.007 121.329 120.500 -0.298 0.000 2.644 114 R HA 0.140 4.480 4.340 -0.000 0.000 0.271 114 R C -0.366 175.932 176.300 -0.003 0.000 1.687 114 R CA -0.354 55.606 56.100 -0.232 0.000 1.655 114 R CB 0.327 30.522 30.300 -0.176 0.000 1.285 114 R HN 0.360 nan 8.270 nan 0.000 0.643 115 N N 1.840 120.596 118.700 0.095 0.000 2.282 115 N HA 0.016 4.756 4.740 -0.000 0.000 0.240 115 N C 1.132 176.745 175.510 0.172 0.000 1.182 115 N CA -0.232 52.887 53.050 0.116 0.000 0.874 115 N CB -0.342 38.196 38.487 0.084 0.000 1.126 115 N HN 0.630 nan 8.380 nan 0.000 0.516 116 I N -3.767 116.929 120.570 0.210 0.000 3.627 116 I HA -0.363 3.807 4.170 -0.000 0.000 0.181 116 I C -0.554 175.658 176.117 0.158 0.000 0.402 116 I CA 1.370 62.780 61.300 0.183 0.000 1.255 116 I CB -1.450 36.635 38.000 0.142 0.000 1.071 116 I HN 0.261 nan 8.210 nan 0.000 0.266 117 I N -0.372 120.302 120.570 0.173 0.000 2.908 117 I HA 0.526 4.696 4.170 -0.000 0.000 0.300 117 I C -0.952 175.281 176.117 0.194 0.000 1.385 117 I CA -0.774 60.612 61.300 0.144 0.000 1.004 117 I CB 2.047 40.125 38.000 0.131 0.000 1.309 117 I HN 0.288 nan 8.210 nan 0.000 0.449 118 H N 4.533 123.641 119.070 0.064 0.000 2.538 118 H HA 0.820 5.375 4.556 -0.000 0.000 0.353 118 H C -0.885 174.466 175.328 0.039 0.000 1.109 118 H CA -0.280 55.838 56.048 0.116 0.000 1.192 118 H CB 2.077 31.935 29.762 0.159 0.000 1.555 118 H HN 0.704 nan 8.280 nan 0.000 0.518 119 G N 2.306 110.772 108.800 -0.557 0.000 2.638 119 G HA2 0.378 4.337 3.960 -0.000 0.000 0.302 119 G HA3 0.378 4.337 3.960 -0.000 0.000 0.302 119 G C -1.014 173.599 174.900 -0.478 0.000 1.365 119 G CA -0.866 44.012 45.100 -0.371 0.000 0.987 119 G HN 0.714 nan 8.290 nan 0.000 0.495 120 S N 0.637 116.297 115.700 -0.067 0.000 2.558 120 S HA 0.040 4.509 4.470 -0.000 0.000 0.291 120 S C 1.191 175.808 174.600 0.029 0.000 1.306 120 S CA 0.472 58.733 58.200 0.102 0.000 1.056 120 S CB 1.117 64.441 63.200 0.207 0.000 0.836 120 S HN 0.840 nan 8.310 nan 0.000 0.504 121 D N -0.000 120.437 120.400 0.062 0.000 2.349 121 D HA 0.032 4.672 4.640 -0.000 0.000 0.215 121 D C 0.445 176.777 176.300 0.054 0.000 1.016 121 D CA 0.332 54.364 54.000 0.053 0.000 0.870 121 D CB -0.058 40.787 40.800 0.076 0.000 0.917 121 D HN 0.472 nan 8.370 nan 0.000 0.524 122 S N -2.296 113.441 115.700 0.062 0.000 2.611 122 S HA 0.234 4.704 4.470 -0.000 0.000 0.270 122 S C 0.488 175.125 174.600 0.061 0.000 1.131 122 S CA -0.380 57.852 58.200 0.055 0.000 0.826 122 S CB 1.063 64.293 63.200 0.051 0.000 1.095 122 S HN -0.195 nan 8.310 nan 0.000 0.461 123 V N 2.160 122.105 119.914 0.052 0.000 2.343 123 V HA -0.145 3.974 4.120 -0.000 0.000 0.247 123 V C 2.819 178.946 176.094 0.055 0.000 1.051 123 V CA 2.266 64.597 62.300 0.052 0.000 1.036 123 V CB -0.821 31.027 31.823 0.042 0.000 0.654 123 V HN 1.000 nan 8.190 nan 0.000 0.451 124 K N 0.068 120.497 120.400 0.048 0.000 2.057 124 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 124 K C 2.304 178.935 176.600 0.052 0.000 1.049 124 K CA 1.996 58.309 56.287 0.043 0.000 0.931 124 K CB -0.203 32.318 32.500 0.035 0.000 0.714 124 K HN 0.461 nan 8.250 nan 0.000 0.440 125 S N 0.595 116.333 115.700 0.062 0.000 2.368 125 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 125 S C 2.019 176.684 174.600 0.108 0.000 1.029 125 S CA 1.016 59.261 58.200 0.075 0.000 0.988 125 S CB -0.205 63.048 63.200 0.089 0.000 0.838 125 S HN 0.521 nan 8.310 nan 0.000 0.462 126 A N 2.052 124.947 122.820 0.123 0.000 1.892 126 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 126 A C 2.082 179.746 177.584 0.132 0.000 1.188 126 A CA 1.537 53.669 52.037 0.158 0.000 0.631 126 A CB -0.570 18.506 19.000 0.128 0.000 0.822 126 A HN 0.347 nan 8.150 nan 0.000 0.447 127 E N -0.330 119.925 120.200 0.091 0.000 2.077 127 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 127 E C 2.013 178.654 176.600 0.068 0.000 0.989 127 E CA 1.411 57.855 56.400 0.075 0.000 0.800 127 E CB -0.341 29.391 29.700 0.053 0.000 0.746 127 E HN 0.737 nan 8.360 nan 0.000 0.452 128 K N 0.964 121.398 120.400 0.056 0.000 2.057 128 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 128 K C 1.917 178.537 176.600 0.035 0.000 1.049 128 K CA 1.366 57.674 56.287 0.034 0.000 0.931 128 K CB 0.067 32.577 32.500 0.017 0.000 0.714 128 K HN 0.063 nan 8.250 nan 0.000 0.440 129 E N 0.454 120.683 120.200 0.049 0.000 2.072 129 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 129 E C 2.078 178.662 176.600 -0.027 0.000 0.985 129 E CA 1.164 57.562 56.400 -0.002 0.000 0.801 129 E CB -0.064 29.632 29.700 -0.006 0.000 0.750 129 E HN 0.308 nan 8.360 nan 0.000 0.452 130 I N 0.959 121.586 120.570 0.095 0.000 2.163 130 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 130 I C 2.375 178.636 176.117 0.240 0.000 1.085 130 I CA 1.018 62.459 61.300 0.236 0.000 1.347 130 I CB -0.218 37.902 38.000 0.200 0.000 1.044 130 I HN 0.004 nan 8.210 nan 0.000 0.408 131 S N 0.641 116.423 115.700 0.137 0.000 2.382 131 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 131 S C 1.876 176.519 174.600 0.071 0.000 1.027 131 S CA 1.229 59.491 58.200 0.102 0.000 0.991 131 S CB -0.388 62.847 63.200 0.059 0.000 0.823 131 S HN 0.317 nan 8.310 nan 0.000 0.469 132 L N 0.063 121.305 121.223 0.031 0.000 2.027 132 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 132 L C 1.658 178.481 176.870 -0.078 0.000 1.074 132 L CA 1.698 56.492 54.840 -0.077 0.000 0.745 132 L CB -0.574 41.358 42.059 -0.212 0.000 0.898 132 L HN 0.370 nan 8.230 nan 0.000 0.433 133 W N -1.795 119.406 121.300 -0.165 0.000 2.737 133 W HA 0.186 4.846 4.660 -0.000 0.000 0.262 133 W C 0.215 176.456 176.519 -0.463 0.000 1.282 133 W CA -0.182 57.001 57.345 -0.270 0.000 1.386 133 W CB 0.038 29.199 29.460 -0.498 0.000 1.099 133 W HN -0.118 nan 8.180 nan 0.000 0.621 134 F N 0.491 120.558 119.950 0.196 0.000 2.540 134 F HA 0.369 4.896 4.527 -0.000 0.000 0.317 134 F C 0.237 176.079 175.800 0.070 0.000 1.104 134 F CA -1.657 56.422 58.000 0.133 0.000 0.913 134 F CB 1.280 40.363 39.000 0.139 0.000 1.170 134 F HN -0.535 nan 8.300 nan 0.000 0.450 135 K N 3.606 124.145 120.400 0.232 0.000 2.237 135 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 135 K C -1.884 174.803 176.600 0.146 0.000 1.015 135 K CA -1.214 55.157 56.287 0.140 0.000 0.949 135 K CB 0.392 32.945 32.500 0.089 0.000 0.976 135 K HN 0.216 nan 8.250 nan 0.000 0.472 136 P HA -0.270 nan 4.420 nan 0.000 0.216 136 P C 0.738 178.073 177.300 0.057 0.000 1.150 136 P CA 1.307 64.448 63.100 0.069 0.000 0.843 136 P CB 0.121 31.849 31.700 0.046 0.000 0.787 137 E N 0.373 120.608 120.200 0.058 0.000 2.418 137 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 137 E C 1.177 177.810 176.600 0.055 0.000 1.026 137 E CA 1.018 57.446 56.400 0.046 0.000 0.862 137 E CB -0.712 29.011 29.700 0.038 0.000 0.799 137 E HN 0.398 nan 8.360 nan 0.000 0.518 138 E N 0.774 121.029 120.200 0.092 0.000 2.481 138 E HA 0.126 4.475 4.350 -0.000 0.000 0.195 138 E C 0.241 176.844 176.600 0.004 0.000 1.047 138 E CA -0.064 56.403 56.400 0.111 0.000 0.867 138 E CB 0.164 30.040 29.700 0.292 0.000 0.858 138 E HN 0.275 nan 8.360 nan 0.000 0.513 139 L N 2.197 123.407 121.223 -0.022 0.000 2.278 139 L HA 0.214 4.554 4.340 -0.000 0.000 0.287 139 L C -0.256 176.600 176.870 -0.024 0.000 1.072 139 L CA -0.622 54.169 54.840 -0.083 0.000 0.819 139 L CB 0.927 42.945 42.059 -0.068 0.000 1.176 139 L HN -0.181 nan 8.230 nan 0.000 0.435 140 V N 2.112 122.023 119.914 -0.004 0.000 2.432 140 V HA 0.135 4.255 4.120 -0.000 0.000 0.275 140 V C 0.098 176.280 176.094 0.147 0.000 1.043 140 V CA -0.459 61.888 62.300 0.078 0.000 0.925 140 V CB 1.582 33.459 31.823 0.090 0.000 0.985 140 V HN 0.622 nan 8.190 nan 0.000 0.466 141 D N 5.058 125.527 120.400 0.114 0.000 2.347 141 D HA 0.422 5.062 4.640 -0.000 0.000 0.235 141 D C -0.884 175.524 176.300 0.181 0.000 1.149 141 D CA 0.010 54.056 54.000 0.077 0.000 0.850 141 D CB 0.683 41.498 40.800 0.025 0.000 1.061 141 D HN 0.560 nan 8.370 nan 0.000 0.487 142 Y N 0.815 121.096 120.300 -0.033 0.000 2.656 142 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 142 Y C -1.360 174.527 175.900 -0.021 0.000 1.179 142 Y CA -1.252 56.834 58.100 -0.023 0.000 1.050 142 Y CB 0.857 39.308 38.460 -0.016 0.000 1.308 142 Y HN -0.138 nan 8.280 nan 0.000 0.456 143 K N 1.863 122.274 120.400 0.018 0.000 2.183 143 K HA 0.455 4.774 4.320 -0.000 0.000 0.274 143 K C -0.752 175.883 176.600 0.059 0.000 1.009 143 K CA -0.515 55.731 56.287 -0.067 0.000 0.888 143 K CB 1.858 34.335 32.500 -0.039 0.000 1.078 143 K HN 0.846 nan 8.250 nan 0.000 0.459 144 S N 1.528 117.241 115.700 0.021 0.000 2.528 144 S HA -0.032 4.438 4.470 -0.000 0.000 0.277 144 S C 1.580 176.300 174.600 0.201 0.000 1.297 144 S CA -0.580 57.718 58.200 0.163 0.000 1.052 144 S CB 0.644 63.959 63.200 0.191 0.000 0.917 144 S HN 0.808 nan 8.310 nan 0.000 0.492 145 C N 3.733 123.156 119.300 0.204 0.000 2.391 145 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 145 C C 2.451 177.580 174.990 0.231 0.000 1.217 145 C CA 1.548 60.681 59.018 0.190 0.000 1.766 145 C CB -1.466 26.373 27.740 0.165 0.000 2.046 145 C HN 0.944 nan 8.230 nan 0.000 0.475 146 A N -1.674 121.290 122.820 0.240 0.000 2.206 146 A HA -0.003 4.316 4.320 -0.000 0.000 0.211 146 A C 1.684 179.429 177.584 0.268 0.000 1.158 146 A CA 1.327 53.528 52.037 0.272 0.000 0.761 146 A CB -1.091 18.027 19.000 0.197 0.000 0.801 146 A HN 0.910 nan 8.150 nan 0.000 0.473 147 H N 0.653 119.828 119.070 0.174 0.000 2.357 147 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 147 H C 1.082 176.500 175.328 0.150 0.000 1.108 147 H CA 2.298 58.471 56.048 0.208 0.000 1.273 147 H CB 0.093 29.944 29.762 0.147 0.000 1.367 147 H HN 0.379 nan 8.280 nan 0.000 0.498 148 D N -1.066 119.371 120.400 0.061 0.000 2.312 148 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 148 D C 1.196 177.233 176.300 -0.439 0.000 0.964 148 D CA 0.666 54.545 54.000 -0.202 0.000 0.877 148 D CB -0.311 40.304 40.800 -0.308 0.000 0.924 148 D HN 0.593 nan 8.370 nan 0.000 0.515 149 W N -0.122 121.174 121.300 -0.007 0.000 3.077 149 W HA 0.100 4.760 4.660 -0.000 0.000 0.266 149 W C 1.824 178.264 176.519 -0.132 0.000 1.300 149 W CA -0.140 57.175 57.345 -0.051 0.000 1.586 149 W CB 0.257 29.700 29.460 -0.029 0.000 1.103 149 W HN -0.214 nan 8.180 nan 0.000 0.652 150 V N -1.464 118.418 119.914 -0.054 0.000 2.825 150 V HA 0.015 4.135 4.120 -0.000 0.000 0.246 150 V C -0.346 175.328 176.094 -0.699 0.000 1.068 150 V CA 0.840 62.920 62.300 -0.367 0.000 1.088 150 V CB -0.490 31.077 31.823 -0.427 0.000 0.733 150 V HN -0.103 nan 8.190 nan 0.000 0.468 151 Y N 0.579 120.713 120.300 -0.276 0.000 2.462 151 Y HA 0.478 5.028 4.550 -0.000 0.000 0.346 151 Y C 0.565 176.347 175.900 -0.196 0.000 0.976 151 Y CA -1.635 56.302 58.100 -0.271 0.000 1.044 151 Y CB 1.127 39.303 38.460 -0.475 0.000 1.230 151 Y HN 0.190 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.220 120.200 0.033 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 152 E CB 0.000 29.700 29.700 0.000 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440