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 3g3a_1_E DATA FIRST_RESID 1 DATA SEQUENCE AcPSQcScSG TTVDcSGKSL ASVPTGIPTT TQVLYLYDNQ ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE KSLTHIWLLN NPWDcAcSDI LYLSRWISQH PGLVFGYLNL DPDSARcSGT DATA SEQUENCE NTPVRAVTEA STSPSKc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 c N 2.335 120.941 118.600 0.010 0.000 2.597 2 c HA 0.427 4.998 4.570 0.001 0.000 0.412 2 c C -1.783 172.314 174.090 0.011 0.000 1.348 2 c CA -0.207 56.129 56.329 0.011 0.000 1.769 2 c CB -0.649 41.868 42.510 0.011 0.000 2.641 2 c HN 0.611 nan 8.230 nan 0.000 0.612 3 P HA 0.089 nan 4.420 nan 0.000 0.269 3 P C 0.431 177.735 177.300 0.007 0.000 1.209 3 P CA 0.322 63.429 63.100 0.011 0.000 0.776 3 P CB 0.611 32.320 31.700 0.015 0.000 0.876 4 S N 1.354 117.056 115.700 0.005 0.000 2.382 4 S HA -0.177 4.294 4.470 0.001 0.000 0.228 4 S C 1.460 176.060 174.600 0.000 0.000 1.027 4 S CA 1.263 59.465 58.200 0.002 0.000 0.991 4 S CB -0.480 62.720 63.200 0.001 0.000 0.823 4 S HN 0.412 nan 8.310 nan 0.000 0.469 5 Q N -0.283 119.517 119.800 -0.000 0.000 2.482 5 Q HA 0.107 4.447 4.340 0.001 0.000 0.209 5 Q C 0.078 176.074 176.000 -0.005 0.000 0.961 5 Q CA 0.207 56.008 55.803 -0.004 0.000 0.945 5 Q CB -0.170 28.565 28.738 -0.005 0.000 1.012 5 Q HN 0.530 nan 8.270 nan 0.000 0.515 6 c N 0.615 119.215 118.600 0.001 0.000 2.614 6 c HA 0.559 5.130 4.570 0.001 0.000 0.320 6 c C 0.451 174.546 174.090 0.008 0.000 1.200 6 c CA -1.108 55.224 56.329 0.005 0.000 1.700 6 c CB 1.741 44.260 42.510 0.014 0.000 2.275 6 c HN 0.300 nan 8.230 nan 0.000 0.492 7 S N 0.402 116.110 115.700 0.013 0.000 2.475 7 S HA 0.720 5.190 4.470 0.001 0.000 0.298 7 S C -0.666 173.952 174.600 0.031 0.000 1.119 7 S CA -0.482 57.728 58.200 0.018 0.000 1.085 7 S CB 0.660 63.868 63.200 0.014 0.000 1.028 7 S HN 0.799 nan 8.310 nan 0.000 0.489 8 c N 2.167 120.782 118.600 0.026 0.000 2.470 8 c HA 0.936 5.507 4.570 0.001 0.000 0.341 8 c C -0.078 174.029 174.090 0.029 0.000 1.190 8 c CA -0.437 55.909 56.329 0.028 0.000 1.904 8 c CB 1.540 44.062 42.510 0.019 0.000 2.354 8 c HN 0.985 nan 8.230 nan 0.000 0.509 9 S N 0.530 116.248 115.700 0.030 0.000 2.616 9 S HA 0.608 5.078 4.470 0.001 0.000 0.276 9 S C 0.186 174.799 174.600 0.021 0.000 1.159 9 S CA 0.255 58.471 58.200 0.026 0.000 1.000 9 S CB 1.110 64.329 63.200 0.032 0.000 1.117 9 S HN 1.785 nan 8.310 nan 0.000 0.464 10 G N 3.191 112.000 108.800 0.015 0.000 2.602 10 G HA2 -0.380 3.580 3.960 0.001 0.000 0.310 10 G HA3 -0.380 3.580 3.960 0.001 0.000 0.310 10 G C 0.902 175.805 174.900 0.006 0.000 1.183 10 G CA 1.363 46.469 45.100 0.010 0.000 0.979 10 G HN 1.672 nan 8.290 nan 0.000 0.545 11 T N -1.866 112.688 114.554 0.001 0.000 3.092 11 T HA 0.494 4.844 4.350 0.001 0.000 0.258 11 T C 0.686 175.372 174.700 -0.023 0.000 1.031 11 T CA 1.213 63.308 62.100 -0.008 0.000 0.925 11 T CB 0.201 69.062 68.868 -0.012 0.000 1.036 11 T HN 0.780 nan 8.240 nan 0.000 0.544 12 T N 2.537 117.084 114.554 -0.012 0.000 2.743 12 T HA 0.554 4.904 4.350 0.001 0.000 0.293 12 T C -0.362 174.339 174.700 0.001 0.000 0.945 12 T CA -0.451 61.636 62.100 -0.022 0.000 1.030 12 T CB 1.511 70.404 68.868 0.042 0.000 0.912 12 T HN 0.115 nan 8.240 nan 0.000 0.483 13 V N 3.709 123.606 119.914 -0.027 0.000 2.384 13 V HA 0.387 4.508 4.120 0.001 0.000 0.287 13 V C -0.299 175.830 176.094 0.059 0.000 1.020 13 V CA -0.854 61.454 62.300 0.014 0.000 0.850 13 V CB 1.625 33.451 31.823 0.004 0.000 0.987 13 V HN 0.846 nan 8.190 nan 0.000 0.436 14 D N 3.767 124.241 120.400 0.124 0.000 2.414 14 D HA 0.344 4.984 4.640 0.001 0.000 0.232 14 D C -0.019 176.316 176.300 0.058 0.000 1.070 14 D CA -0.304 53.815 54.000 0.200 0.000 0.839 14 D CB 1.327 42.266 40.800 0.232 0.000 1.079 14 D HN 0.505 nan 8.370 nan 0.000 0.521 15 c N 3.294 121.909 118.600 0.025 0.000 2.742 15 c HA 0.351 4.921 4.570 0.001 0.000 0.283 15 c C 0.677 174.702 174.090 -0.108 0.000 1.451 15 c CA -0.578 55.736 56.329 -0.026 0.000 1.785 15 c CB -1.936 40.578 42.510 0.006 0.000 2.664 15 c HN 0.612 nan 8.230 nan 0.000 0.544 16 S N 0.004 115.569 115.700 -0.225 0.000 2.585 16 S HA 0.590 5.060 4.470 0.001 0.000 0.277 16 S C 0.930 175.337 174.600 -0.321 0.000 1.241 16 S CA 0.708 58.618 58.200 -0.482 0.000 1.041 16 S CB 1.277 63.759 63.200 -1.197 0.000 0.987 16 S HN 1.381 nan 8.310 nan 0.000 0.512 17 G N 1.799 110.443 108.800 -0.260 0.000 2.153 17 G HA2 -0.255 3.705 3.960 0.001 0.000 0.252 17 G HA3 -0.255 3.705 3.960 0.001 0.000 0.252 17 G C 0.234 175.086 174.900 -0.079 0.000 0.994 17 G CA 0.486 45.508 45.100 -0.130 0.000 0.698 17 G HN 0.735 nan 8.290 nan 0.000 0.521 18 K N 0.043 120.397 120.400 -0.076 0.000 2.437 18 K HA 0.539 4.859 4.320 0.001 0.000 0.205 18 K C 1.619 178.201 176.600 -0.029 0.000 1.026 18 K CA 0.616 56.874 56.287 -0.047 0.000 1.153 18 K CB 0.310 32.783 32.500 -0.044 0.000 0.863 18 K HN 0.345 nan 8.250 nan 0.000 0.502 19 S N 0.302 115.987 115.700 -0.026 0.000 3.257 19 S HA -0.169 4.301 4.470 0.001 0.000 0.300 19 S C 0.165 174.761 174.600 -0.008 0.000 1.275 19 S CA 0.285 58.478 58.200 -0.013 0.000 1.023 19 S CB -1.380 61.815 63.200 -0.010 0.000 1.180 19 S HN 0.331 nan 8.310 nan 0.000 0.660 20 L N 0.128 121.345 121.223 -0.010 0.000 2.506 20 L HA 0.160 4.501 4.340 0.001 0.000 0.281 20 L C 1.439 178.313 176.870 0.006 0.000 1.228 20 L CA 0.631 55.470 54.840 -0.002 0.000 0.850 20 L CB 0.229 42.288 42.059 0.000 0.000 1.110 20 L HN 0.297 nan 8.230 nan 0.000 0.496 21 A N 1.771 124.594 122.820 0.005 0.000 2.115 21 A HA 0.186 4.507 4.320 0.001 0.000 0.211 21 A C 0.781 178.370 177.584 0.008 0.000 1.169 21 A CA 0.800 52.841 52.037 0.006 0.000 0.787 21 A CB 0.108 19.108 19.000 0.001 0.000 0.858 21 A HN 0.756 nan 8.150 nan 0.000 0.474 22 S N -2.140 113.565 115.700 0.009 0.000 2.625 22 S HA 0.530 5.001 4.470 0.001 0.000 0.271 22 S C -0.903 173.708 174.600 0.018 0.000 1.161 22 S CA -0.575 57.629 58.200 0.007 0.000 0.820 22 S CB 1.059 64.255 63.200 -0.008 0.000 1.137 22 S HN 0.319 nan 8.310 nan 0.000 0.470 23 V N 2.831 122.755 119.914 0.017 0.000 2.439 23 V HA 0.314 4.434 4.120 0.001 0.000 0.271 23 V C -2.074 174.031 176.094 0.019 0.000 1.040 23 V CA -0.978 61.345 62.300 0.038 0.000 1.002 23 V CB -0.132 31.719 31.823 0.047 0.000 1.000 23 V HN 0.758 nan 8.190 nan 0.000 0.477 24 P HA 0.144 nan 4.420 nan 0.000 0.266 24 P C 0.305 177.615 177.300 0.017 0.000 1.195 24 P CA 0.037 63.148 63.100 0.017 0.000 0.768 24 P CB 0.210 31.922 31.700 0.021 0.000 0.838 25 T N -1.618 112.940 114.554 0.007 0.000 2.788 25 T HA 0.429 4.779 4.350 0.001 0.000 0.280 25 T C 1.094 175.801 174.700 0.012 0.000 0.984 25 T CA -0.069 62.034 62.100 0.005 0.000 0.972 25 T CB 0.167 69.032 68.868 -0.004 0.000 1.039 25 T HN 0.772 nan 8.240 nan 0.000 0.530 26 G N 0.553 109.360 108.800 0.012 0.000 2.283 26 G HA2 -0.233 3.727 3.960 0.001 0.000 0.280 26 G HA3 -0.233 3.727 3.960 0.001 0.000 0.280 26 G C 0.056 174.968 174.900 0.020 0.000 1.029 26 G CA 0.114 45.222 45.100 0.014 0.000 0.840 26 G HN 0.915 nan 8.290 nan 0.000 0.505 27 I N 1.308 121.896 120.570 0.030 0.000 2.587 27 I HA 0.167 4.337 4.170 0.001 0.000 0.284 27 I C -1.311 174.825 176.117 0.032 0.000 1.134 27 I CA -1.715 59.606 61.300 0.035 0.000 1.410 27 I CB 0.483 38.517 38.000 0.056 0.000 1.392 27 I HN -0.052 nan 8.210 nan 0.000 0.545 28 P HA -0.055 nan 4.420 nan 0.000 0.265 28 P C 0.944 178.259 177.300 0.024 0.000 1.187 28 P CA 0.064 63.176 63.100 0.020 0.000 0.766 28 P CB 0.418 32.127 31.700 0.014 0.000 0.820 29 T N -2.297 112.271 114.554 0.024 0.000 3.072 29 T HA -0.098 4.253 4.350 0.001 0.000 0.266 29 T C 1.275 175.988 174.700 0.022 0.000 1.127 29 T CA 1.387 63.504 62.100 0.028 0.000 1.107 29 T CB -1.115 67.769 68.868 0.027 0.000 0.910 29 T HN 0.470 nan 8.240 nan 0.000 0.513 30 T N -0.571 113.993 114.554 0.016 0.000 3.023 30 T HA 0.049 4.399 4.350 0.001 0.000 0.266 30 T C 0.983 175.686 174.700 0.004 0.000 1.093 30 T CA 0.170 62.276 62.100 0.010 0.000 1.129 30 T CB -1.057 67.816 68.868 0.008 0.000 0.899 30 T HN 0.361 nan 8.240 nan 0.000 0.491 31 T N 3.388 117.943 114.554 0.003 0.000 2.718 31 T HA -0.044 4.306 4.350 0.001 0.000 0.265 31 T C 0.993 175.677 174.700 -0.026 0.000 1.014 31 T CA 0.445 62.538 62.100 -0.011 0.000 1.172 31 T CB 0.412 69.275 68.868 -0.007 0.000 1.007 31 T HN 0.493 nan 8.240 nan 0.000 0.500 32 Q N 1.692 121.466 119.800 -0.042 0.000 2.324 32 Q HA 0.163 4.504 4.340 0.001 0.000 0.207 32 Q C 0.267 176.206 176.000 -0.101 0.000 0.928 32 Q CA 0.458 56.229 55.803 -0.054 0.000 0.890 32 Q CB 0.649 29.364 28.738 -0.038 0.000 1.001 32 Q HN 0.457 nan 8.270 nan 0.000 0.517 33 V N 1.934 121.759 119.914 -0.149 0.000 2.444 33 V HA 0.352 4.473 4.120 0.001 0.000 0.294 33 V C -1.191 174.679 176.094 -0.374 0.000 1.022 33 V CA -0.740 61.387 62.300 -0.288 0.000 0.850 33 V CB 1.850 33.471 31.823 -0.337 0.000 0.992 33 V HN 0.110 nan 8.190 nan 0.000 0.426 34 L N 6.234 127.213 121.223 -0.407 0.000 2.376 34 L HA 0.688 5.029 4.340 0.001 0.000 0.275 34 L C -1.549 175.130 176.870 -0.318 0.000 0.987 34 L CA -0.179 54.473 54.840 -0.313 0.000 0.828 34 L CB 1.530 43.505 42.059 -0.139 0.000 1.249 34 L HN 0.534 nan 8.230 nan 0.000 0.409 35 Y N 5.870 126.180 120.300 0.017 0.000 2.335 35 Y HA 0.597 5.147 4.550 0.001 0.000 0.338 35 Y C 0.277 176.146 175.900 -0.052 0.000 0.977 35 Y CA -0.734 57.386 58.100 0.034 0.000 1.114 35 Y CB 1.650 40.144 38.460 0.055 0.000 1.182 35 Y HN 0.518 nan 8.280 nan 0.000 0.463 36 L N 3.328 124.628 121.223 0.130 0.000 3.521 36 L HA 0.197 4.537 4.340 0.001 0.000 0.323 36 L C -0.567 176.316 176.870 0.022 0.000 1.268 36 L CA -0.497 54.367 54.840 0.041 0.000 1.064 36 L CB 0.166 42.290 42.059 0.109 0.000 1.455 36 L HN 0.605 nan 8.230 nan 0.000 0.622 37 Y N -1.610 118.739 120.300 0.081 0.000 2.426 37 Y HA 0.314 4.864 4.550 0.001 0.000 0.344 37 Y C 0.841 176.753 175.900 0.020 0.000 1.256 37 Y CA -0.794 57.330 58.100 0.039 0.000 1.451 37 Y CB 0.038 38.499 38.460 0.002 0.000 1.342 37 Y HN 0.176 nan 8.280 nan 0.000 0.600 38 D N 0.790 121.296 120.400 0.177 0.000 2.705 38 D HA -0.251 4.390 4.640 0.001 0.000 0.240 38 D C -1.278 175.023 176.300 0.001 0.000 1.137 38 D CA 1.183 55.243 54.000 0.100 0.000 0.677 38 D CB -1.328 39.562 40.800 0.150 0.000 1.049 38 D HN 0.928 nan 8.370 nan 0.000 0.427 39 N N -0.698 118.012 118.700 0.016 0.000 3.255 39 N HA 0.473 5.213 4.740 0.001 0.000 0.359 39 N C -0.154 175.370 175.510 0.022 0.000 1.463 39 N CA -0.663 52.389 53.050 0.003 0.000 0.695 39 N CB 0.672 39.157 38.487 -0.003 0.000 1.581 39 N HN 0.041 nan 8.380 nan 0.000 0.622 40 Q N 0.654 120.465 119.800 0.019 0.000 2.182 40 Q HA 0.374 4.714 4.340 0.001 0.000 0.305 40 Q C -0.755 175.259 176.000 0.024 0.000 0.880 40 Q CA -0.059 55.756 55.803 0.021 0.000 1.131 40 Q CB 0.547 29.292 28.738 0.012 0.000 1.237 40 Q HN 0.448 nan 8.270 nan 0.000 0.447 41 I N 2.067 122.659 120.570 0.037 0.000 2.471 41 I HA -0.021 4.149 4.170 0.001 0.000 0.286 41 I C 1.470 177.609 176.117 0.038 0.000 1.079 41 I CA 0.371 61.696 61.300 0.041 0.000 1.398 41 I CB 1.196 39.234 38.000 0.063 0.000 1.403 41 I HN 0.248 nan 8.210 nan 0.000 0.530 42 T N 2.261 116.829 114.554 0.024 0.000 3.023 42 T HA 0.145 4.495 4.350 0.001 0.000 0.249 42 T C 0.377 175.085 174.700 0.013 0.000 1.050 42 T CA -0.027 62.083 62.100 0.015 0.000 1.088 42 T CB 0.212 69.084 68.868 0.006 0.000 0.946 42 T HN 0.690 nan 8.240 nan 0.000 0.480 43 K N 0.310 120.716 120.400 0.010 0.000 2.551 43 K HA 0.666 4.986 4.320 0.001 0.000 0.269 43 K C -1.935 174.655 176.600 -0.016 0.000 0.949 43 K CA -1.127 55.157 56.287 -0.005 0.000 0.849 43 K CB 1.469 33.958 32.500 -0.019 0.000 1.411 43 K HN 0.092 nan 8.250 nan 0.000 0.432 44 L N 1.074 122.272 121.223 -0.043 0.000 2.333 44 L HA 0.458 4.799 4.340 0.001 0.000 0.269 44 L C -0.560 176.224 176.870 -0.143 0.000 1.010 44 L CA -1.237 53.541 54.840 -0.103 0.000 0.818 44 L CB 2.008 43.997 42.059 -0.117 0.000 1.306 44 L HN 0.660 nan 8.230 nan 0.000 0.430 45 E N 2.462 122.548 120.200 -0.190 0.000 2.223 45 E HA 0.169 4.519 4.350 0.001 0.000 0.282 45 E C -1.721 174.756 176.600 -0.205 0.000 1.046 45 E CA -1.800 54.499 56.400 -0.168 0.000 0.857 45 E CB 1.080 30.689 29.700 -0.151 0.000 1.055 45 E HN 0.203 nan 8.360 nan 0.000 0.409 46 P HA -0.182 nan 4.420 nan 0.000 0.219 46 P C 0.562 177.766 177.300 -0.159 0.000 1.149 46 P CA 1.518 64.528 63.100 -0.151 0.000 0.835 46 P CB 0.401 32.037 31.700 -0.107 0.000 0.778 47 G N -1.874 106.833 108.800 -0.154 0.000 3.774 47 G HA2 0.080 4.040 3.960 0.001 0.000 0.287 47 G HA3 0.080 4.040 3.960 0.001 0.000 0.287 47 G C 1.061 175.860 174.900 -0.167 0.000 1.030 47 G CA -0.096 44.926 45.100 -0.130 0.000 0.824 47 G HN 0.192 nan 8.290 nan 0.000 0.518 48 V N 0.158 119.881 119.914 -0.318 0.000 2.392 48 V HA -0.079 4.042 4.120 0.001 0.000 0.249 48 V C 1.850 177.766 176.094 -0.296 0.000 1.059 48 V CA 1.727 63.785 62.300 -0.402 0.000 1.051 48 V CB -0.363 31.062 31.823 -0.663 0.000 0.658 48 V HN 0.351 nan 8.190 nan 0.000 0.455 49 F N -0.021 119.937 119.950 0.014 0.000 2.693 49 F HA 0.286 4.814 4.527 0.001 0.000 0.303 49 F C 1.664 177.487 175.800 0.039 0.000 1.097 49 F CA -0.260 57.766 58.000 0.043 0.000 1.330 49 F CB -0.617 38.440 39.000 0.095 0.000 1.067 49 F HN 0.193 nan 8.300 nan 0.000 0.565 50 D N 0.985 121.457 120.400 0.119 0.000 2.182 50 D HA -0.172 4.468 4.640 0.001 0.000 0.201 50 D C 2.180 178.529 176.300 0.082 0.000 0.986 50 D CA 1.112 55.164 54.000 0.087 0.000 0.847 50 D CB -0.227 40.591 40.800 0.031 0.000 0.942 50 D HN 0.397 nan 8.370 nan 0.000 0.467 51 R N -0.034 120.512 120.500 0.076 0.000 2.334 51 R HA 0.095 4.435 4.340 0.001 0.000 0.216 51 R C 0.280 176.624 176.300 0.073 0.000 0.905 51 R CA -0.136 56.001 56.100 0.062 0.000 1.064 51 R CB 0.022 30.346 30.300 0.040 0.000 1.046 51 R HN -0.019 nan 8.270 nan 0.000 0.508 52 L N 3.271 124.559 121.223 0.108 0.000 2.998 52 L HA 0.118 4.458 4.340 0.001 0.000 0.234 52 L C 1.259 178.173 176.870 0.074 0.000 1.350 52 L CA 0.515 55.413 54.840 0.098 0.000 1.202 52 L CB 0.029 42.174 42.059 0.143 0.000 1.583 52 L HN 0.278 nan 8.230 nan 0.000 0.456 53 T N -3.844 110.748 114.554 0.063 0.000 2.977 53 T HA -0.149 4.201 4.350 0.001 0.000 0.271 53 T C 1.329 176.052 174.700 0.039 0.000 1.105 53 T CA 0.893 63.026 62.100 0.056 0.000 1.116 53 T CB 0.021 68.918 68.868 0.049 0.000 0.878 53 T HN 0.279 nan 8.240 nan 0.000 0.509 54 Q N -0.027 119.789 119.800 0.027 0.000 2.319 54 Q HA 0.355 4.695 4.340 0.001 0.000 0.202 54 Q C 0.197 176.198 176.000 0.001 0.000 0.896 54 Q CA -0.283 55.529 55.803 0.015 0.000 0.942 54 Q CB -0.056 28.689 28.738 0.012 0.000 1.083 54 Q HN 0.409 nan 8.270 nan 0.000 0.510 55 L N 1.217 122.438 121.223 -0.003 0.000 2.559 55 L HA -0.048 4.292 4.340 0.001 0.000 0.274 55 L C 1.094 177.943 176.870 -0.036 0.000 1.205 55 L CA 1.318 56.138 54.840 -0.033 0.000 0.907 55 L CB 0.603 42.637 42.059 -0.042 0.000 1.153 55 L HN -0.006 nan 8.230 nan 0.000 0.490 56 T N 3.769 118.291 114.554 -0.052 0.000 2.978 56 T HA 0.211 4.562 4.350 0.001 0.000 0.248 56 T C 0.488 175.151 174.700 -0.061 0.000 1.018 56 T CA 0.071 62.146 62.100 -0.042 0.000 1.026 56 T CB 0.199 69.048 68.868 -0.032 0.000 1.032 56 T HN 0.495 nan 8.240 nan 0.000 0.485 57 R N 0.542 120.979 120.500 -0.105 0.000 2.651 57 R HA 0.648 4.989 4.340 0.001 0.000 0.278 57 R C -2.391 173.798 176.300 -0.184 0.000 1.010 57 R CA -0.789 55.236 56.100 -0.125 0.000 0.896 57 R CB 1.402 31.625 30.300 -0.129 0.000 1.211 57 R HN 0.096 nan 8.270 nan 0.000 0.456 58 L N 3.154 124.285 121.223 -0.153 0.000 2.541 58 L HA 0.465 4.805 4.340 0.001 0.000 0.266 58 L C -1.929 174.896 176.870 -0.076 0.000 0.966 58 L CA -0.269 54.466 54.840 -0.175 0.000 0.871 58 L CB 2.014 43.907 42.059 -0.277 0.000 1.232 58 L HN 0.645 nan 8.230 nan 0.000 0.408 59 D N 4.750 125.157 120.400 0.011 0.000 2.303 59 D HA 0.579 5.220 4.640 0.001 0.000 0.236 59 D C 0.395 176.800 176.300 0.174 0.000 1.068 59 D CA 0.119 54.200 54.000 0.135 0.000 0.830 59 D CB 1.698 42.704 40.800 0.342 0.000 1.109 59 D HN 0.562 nan 8.370 nan 0.000 0.496 60 L N 1.864 123.180 121.223 0.155 0.000 3.386 60 L HA 0.140 4.481 4.340 0.001 0.000 0.307 60 L C 0.443 177.417 176.870 0.174 0.000 1.235 60 L CA -0.399 54.548 54.840 0.178 0.000 1.056 60 L CB 0.274 42.455 42.059 0.203 0.000 1.453 60 L HN 0.400 nan 8.230 nan 0.000 0.615 61 D N -0.349 120.145 120.400 0.156 0.000 2.363 61 D HA -0.054 4.587 4.640 0.001 0.000 0.240 61 D C -0.170 176.215 176.300 0.143 0.000 1.236 61 D CA -0.067 54.012 54.000 0.133 0.000 0.927 61 D CB 0.556 41.404 40.800 0.079 0.000 1.150 61 D HN 0.089 nan 8.370 nan 0.000 0.458 62 N N -0.623 118.145 118.700 0.114 0.000 2.754 62 N HA -0.189 4.551 4.740 0.001 0.000 0.248 62 N C -1.038 174.528 175.510 0.094 0.000 1.093 62 N CA 0.918 54.031 53.050 0.104 0.000 0.699 62 N CB -1.523 37.035 38.487 0.118 0.000 1.016 62 N HN 0.493 nan 8.380 nan 0.000 0.552 63 N N -0.343 118.408 118.700 0.085 0.000 3.178 63 N HA 0.430 5.170 4.740 0.001 0.000 0.352 63 N C -0.145 175.394 175.510 0.048 0.000 1.423 63 N CA -0.595 52.496 53.050 0.069 0.000 0.698 63 N CB 0.571 39.109 38.487 0.085 0.000 1.400 63 N HN 0.111 nan 8.380 nan 0.000 0.586 64 Q N 0.470 120.294 119.800 0.040 0.000 2.158 64 Q HA 0.348 4.688 4.340 0.001 0.000 0.306 64 Q C -0.957 175.056 176.000 0.021 0.000 0.878 64 Q CA -0.129 55.687 55.803 0.022 0.000 1.136 64 Q CB 0.411 29.158 28.738 0.015 0.000 1.253 64 Q HN 0.317 nan 8.270 nan 0.000 0.441 65 L N 0.831 122.075 121.223 0.036 0.000 2.462 65 L HA 0.106 4.447 4.340 0.001 0.000 0.272 65 L C 0.927 177.805 176.870 0.012 0.000 1.166 65 L CA 0.362 55.226 54.840 0.040 0.000 0.880 65 L CB 0.556 42.665 42.059 0.083 0.000 1.142 65 L HN 0.229 nan 8.230 nan 0.000 0.473 66 T N 0.860 115.419 114.554 0.007 0.000 3.023 66 T HA 0.175 4.526 4.350 0.001 0.000 0.249 66 T C 0.354 175.058 174.700 0.006 0.000 1.050 66 T CA 0.130 62.225 62.100 -0.008 0.000 1.088 66 T CB 0.405 69.268 68.868 -0.010 0.000 0.946 66 T HN 0.497 nan 8.240 nan 0.000 0.480 67 V N -1.288 118.638 119.914 0.020 0.000 3.188 67 V HA 0.794 4.915 4.120 0.001 0.000 0.305 67 V C -1.980 174.133 176.094 0.032 0.000 1.232 67 V CA -1.575 60.743 62.300 0.030 0.000 1.043 67 V CB 2.025 33.854 31.823 0.010 0.000 1.068 67 V HN -0.081 nan 8.190 nan 0.000 0.439 68 L N 2.488 123.728 121.223 0.028 0.000 2.329 68 L HA 0.816 5.156 4.340 0.001 0.000 0.279 68 L C -2.433 174.390 176.870 -0.079 0.000 1.014 68 L CA -1.859 52.974 54.840 -0.012 0.000 0.814 68 L CB 1.331 43.406 42.059 0.025 0.000 1.257 68 L HN 0.632 nan 8.230 nan 0.000 0.424 69 P HA 0.195 nan 4.420 nan 0.000 0.276 69 P C 0.332 177.532 177.300 -0.166 0.000 1.230 69 P CA -0.341 62.676 63.100 -0.137 0.000 0.776 69 P CB 0.812 32.421 31.700 -0.150 0.000 0.888 70 A N 3.872 126.613 122.820 -0.132 0.000 1.985 70 A HA -0.195 4.125 4.320 0.001 0.000 0.223 70 A C 1.927 179.418 177.584 -0.155 0.000 1.189 70 A CA 2.382 54.335 52.037 -0.140 0.000 0.658 70 A CB -1.569 17.364 19.000 -0.112 0.000 0.820 70 A HN 0.659 nan 8.150 nan 0.000 0.464 71 G N -1.452 107.262 108.800 -0.143 0.000 3.324 71 G HA2 0.292 4.253 3.960 0.001 0.000 0.251 71 G HA3 0.292 4.253 3.960 0.001 0.000 0.251 71 G C 1.163 175.982 174.900 -0.134 0.000 1.072 71 G CA 0.806 45.837 45.100 -0.114 0.000 0.787 71 G HN 0.755 nan 8.290 nan 0.000 0.537 72 V N -1.443 118.310 119.914 -0.269 0.000 2.363 72 V HA -0.200 3.920 4.120 0.001 0.000 0.254 72 V C 2.011 178.048 176.094 -0.096 0.000 1.074 72 V CA 1.458 63.572 62.300 -0.309 0.000 1.069 72 V CB -0.968 30.519 31.823 -0.561 0.000 0.659 72 V HN 0.222 nan 8.190 nan 0.000 0.455 73 F N 0.250 120.309 119.950 0.181 0.000 2.664 73 F HA 0.351 4.879 4.527 0.001 0.000 0.303 73 F C 1.713 177.588 175.800 0.125 0.000 1.092 73 F CA -0.730 57.377 58.000 0.178 0.000 1.305 73 F CB -0.752 38.357 39.000 0.182 0.000 1.054 73 F HN 0.072 nan 8.300 nan 0.000 0.565 74 D N 0.845 121.366 120.400 0.202 0.000 2.158 74 D HA -0.146 4.495 4.640 0.001 0.000 0.197 74 D C 1.698 178.078 176.300 0.133 0.000 0.995 74 D CA 1.247 55.330 54.000 0.139 0.000 0.846 74 D CB 0.047 40.889 40.800 0.070 0.000 0.941 74 D HN 0.175 nan 8.370 nan 0.000 0.456 75 K N 0.218 120.703 120.400 0.142 0.000 2.410 75 K HA 0.187 4.507 4.320 0.001 0.000 0.200 75 K C 0.460 177.133 176.600 0.122 0.000 1.023 75 K CA -0.090 56.266 56.287 0.115 0.000 1.149 75 K CB 0.684 33.243 32.500 0.099 0.000 0.859 75 K HN 0.202 nan 8.250 nan 0.000 0.514 76 L N 2.229 123.541 121.223 0.147 0.000 2.783 76 L HA 0.109 4.449 4.340 0.001 0.000 0.235 76 L C 1.226 178.147 176.870 0.085 0.000 1.260 76 L CA -0.121 54.790 54.840 0.118 0.000 1.184 76 L CB -0.007 42.141 42.059 0.149 0.000 1.472 76 L HN 0.071 nan 8.230 nan 0.000 0.426 77 T N -4.217 110.382 114.554 0.074 0.000 3.113 77 T HA -0.029 4.321 4.350 0.001 0.000 0.256 77 T C 1.278 176.007 174.700 0.048 0.000 1.131 77 T CA 0.413 62.552 62.100 0.066 0.000 1.074 77 T CB 0.146 69.052 68.868 0.064 0.000 0.944 77 T HN 0.438 nan 8.240 nan 0.000 0.516 78 Q N 0.007 119.829 119.800 0.036 0.000 2.319 78 Q HA 0.322 4.663 4.340 0.001 0.000 0.209 78 Q C -0.018 175.989 176.000 0.012 0.000 0.884 78 Q CA -0.443 55.375 55.803 0.024 0.000 0.938 78 Q CB 0.158 28.906 28.738 0.018 0.000 1.098 78 Q HN 0.366 nan 8.270 nan 0.000 0.517 79 L N 2.874 124.100 121.223 0.005 0.000 2.700 79 L HA -0.096 4.245 4.340 0.001 0.000 0.276 79 L C 1.295 178.161 176.870 -0.006 0.000 1.200 79 L CA 1.142 55.970 54.840 -0.021 0.000 0.951 79 L CB 0.575 42.605 42.059 -0.049 0.000 1.226 79 L HN 0.186 nan 8.230 nan 0.000 0.489 80 T N 0.953 115.510 114.554 0.005 0.000 3.042 80 T HA 0.185 4.535 4.350 0.001 0.000 0.245 80 T C 0.594 175.340 174.700 0.076 0.000 1.029 80 T CA 0.028 62.154 62.100 0.044 0.000 1.120 80 T CB 0.089 68.993 68.868 0.060 0.000 0.917 80 T HN 0.587 nan 8.240 nan 0.000 0.467 81 Q N 0.590 120.426 119.800 0.060 0.000 2.356 81 Q HA 0.741 5.082 4.340 0.001 0.000 0.270 81 Q C -1.988 174.061 176.000 0.082 0.000 1.058 81 Q CA -0.922 54.968 55.803 0.145 0.000 0.802 81 Q CB 2.926 31.771 28.738 0.179 0.000 1.303 81 Q HN 0.359 nan 8.270 nan 0.000 0.444 82 L N 0.470 121.779 121.223 0.143 0.000 2.493 82 L HA 0.588 4.928 4.340 0.001 0.000 0.265 82 L C -1.533 175.461 176.870 0.206 0.000 0.954 82 L CA -0.015 54.837 54.840 0.020 0.000 0.844 82 L CB 2.602 44.513 42.059 -0.246 0.000 1.302 82 L HN 0.525 nan 8.230 nan 0.000 0.405 83 S N 4.574 120.363 115.700 0.149 0.000 2.478 83 S HA 0.667 5.137 4.470 0.001 0.000 0.312 83 S C 0.251 174.960 174.600 0.183 0.000 1.094 83 S CA -0.444 57.885 58.200 0.216 0.000 1.081 83 S CB 1.104 64.316 63.200 0.020 0.000 1.007 83 S HN 0.716 nan 8.310 nan 0.000 0.475 84 L N 2.739 124.110 121.223 0.247 0.000 3.086 84 L HA 0.230 4.570 4.340 0.001 0.000 0.274 84 L C 0.774 177.788 176.870 0.240 0.000 1.184 84 L CA -0.325 54.667 54.840 0.253 0.000 1.002 84 L CB 0.009 42.261 42.059 0.321 0.000 1.383 84 L HN 0.597 nan 8.230 nan 0.000 0.582 85 N N 0.582 119.436 118.700 0.256 0.000 2.374 85 N HA -0.139 4.602 4.740 0.001 0.000 0.241 85 N C -0.321 175.268 175.510 0.133 0.000 1.262 85 N CA 0.502 53.677 53.050 0.207 0.000 0.880 85 N CB 0.442 39.069 38.487 0.233 0.000 1.105 85 N HN 0.093 nan 8.380 nan 0.000 0.438 86 D N -0.475 119.977 120.400 0.086 0.000 2.739 86 D HA -0.145 4.495 4.640 0.001 0.000 0.240 86 D C -0.704 175.620 176.300 0.040 0.000 1.114 86 D CA 0.708 54.747 54.000 0.065 0.000 0.695 86 D CB -1.248 39.615 40.800 0.104 0.000 1.078 86 D HN 0.700 nan 8.370 nan 0.000 0.434 87 N N -0.599 118.098 118.700 -0.005 0.000 3.455 87 N HA 0.369 5.109 4.740 0.001 0.000 0.358 87 N C 0.052 175.509 175.510 -0.088 0.000 1.580 87 N CA -0.494 52.545 53.050 -0.019 0.000 0.692 87 N CB 0.695 39.190 38.487 0.013 0.000 1.978 87 N HN -0.101 nan 8.380 nan 0.000 0.651 88 Q N 0.520 120.264 119.800 -0.093 0.000 2.182 88 Q HA 0.390 4.730 4.340 0.001 0.000 0.270 88 Q C -1.020 174.872 176.000 -0.181 0.000 0.861 88 Q CA -0.170 55.554 55.803 -0.132 0.000 1.098 88 Q CB 0.363 29.059 28.738 -0.070 0.000 1.188 88 Q HN 0.294 nan 8.270 nan 0.000 0.464 89 L N 0.789 121.840 121.223 -0.286 0.000 2.455 89 L HA 0.079 4.419 4.340 0.001 0.000 0.272 89 L C 1.131 177.723 176.870 -0.464 0.000 1.174 89 L CA 0.367 55.019 54.840 -0.314 0.000 0.869 89 L CB 0.630 42.493 42.059 -0.327 0.000 1.130 89 L HN 0.158 nan 8.230 nan 0.000 0.474 90 K N 0.924 121.266 120.400 -0.097 0.000 2.308 90 K HA 0.103 4.424 4.320 0.001 0.000 0.197 90 K C 0.338 177.172 176.600 0.390 0.000 1.049 90 K CA 0.339 56.665 56.287 0.065 0.000 0.991 90 K CB 0.563 33.097 32.500 0.057 0.000 0.836 90 K HN 0.801 nan 8.250 nan 0.000 0.500 91 S N -0.881 115.088 115.700 0.448 0.000 2.661 91 S HA 0.448 4.919 4.470 0.001 0.000 0.268 91 S C -1.498 173.360 174.600 0.431 0.000 1.162 91 S CA -1.106 57.401 58.200 0.512 0.000 0.817 91 S CB 1.139 64.492 63.200 0.255 0.000 1.141 91 S HN -0.127 nan 8.310 nan 0.000 0.477 92 I N 2.224 122.935 120.570 0.234 0.000 2.433 92 I HA 0.497 4.668 4.170 0.001 0.000 0.292 92 I C -2.383 173.738 176.117 0.007 0.000 1.001 92 I CA -2.262 59.104 61.300 0.111 0.000 1.119 92 I CB 1.274 39.251 38.000 -0.039 0.000 1.289 92 I HN 0.555 nan 8.210 nan 0.000 0.438 93 P HA 0.006 nan 4.420 nan 0.000 0.262 93 P C 0.062 177.088 177.300 -0.458 0.000 1.182 93 P CA -0.257 62.726 63.100 -0.196 0.000 0.761 93 P CB 0.590 32.181 31.700 -0.182 0.000 0.795 94 R N 2.562 122.799 120.500 -0.439 0.000 2.494 94 R HA 0.044 4.384 4.340 0.001 0.000 0.291 94 R C 1.473 177.219 176.300 -0.924 0.000 0.953 94 R CA 1.655 57.318 56.100 -0.728 0.000 1.098 94 R CB -0.866 29.247 30.300 -0.311 0.000 0.911 94 R HN 0.908 nan 8.270 nan 0.000 0.407 95 G N 2.495 110.297 108.800 -1.662 0.000 2.148 95 G HA2 -0.388 3.572 3.960 0.001 0.000 0.254 95 G HA3 -0.388 3.572 3.960 0.001 0.000 0.254 95 G C 0.938 175.571 174.900 -0.445 0.000 0.981 95 G CA 0.715 45.369 45.100 -0.743 0.000 0.670 95 G HN 0.780 nan 8.290 nan 0.000 0.528 96 A N -0.347 122.094 122.820 -0.631 0.000 1.940 96 A HA 0.232 4.553 4.320 0.001 0.000 0.219 96 A C 1.843 179.438 177.584 0.018 0.000 1.176 96 A CA 2.241 54.093 52.037 -0.308 0.000 0.631 96 A CB -0.416 18.307 19.000 -0.462 0.000 0.814 96 A HN 0.759 nan 8.150 nan 0.000 0.446 97 F N 0.179 120.198 119.950 0.116 0.000 2.776 97 F HA 0.105 4.632 4.527 0.001 0.000 0.300 97 F C 1.445 177.338 175.800 0.154 0.000 1.116 97 F CA -0.513 57.492 58.000 0.009 0.000 1.375 97 F CB -0.587 38.111 39.000 -0.503 0.000 1.109 97 F HN 0.161 nan 8.300 nan 0.000 0.585 98 D N 0.664 121.262 120.400 0.330 0.000 2.220 98 D HA -0.226 4.414 4.640 0.001 0.000 0.198 98 D C 1.484 177.916 176.300 0.221 0.000 1.001 98 D CA 1.445 55.609 54.000 0.275 0.000 0.875 98 D CB -0.175 40.728 40.800 0.170 0.000 0.921 98 D HN 0.255 nan 8.370 nan 0.000 0.454 99 N N -0.642 118.178 118.700 0.200 0.000 2.325 99 N HA 0.096 4.836 4.740 0.001 0.000 0.182 99 N C 0.232 175.833 175.510 0.152 0.000 1.088 99 N CA -0.002 53.142 53.050 0.158 0.000 0.879 99 N CB 0.275 38.848 38.487 0.143 0.000 0.983 99 N HN 0.148 nan 8.380 nan 0.000 0.471 100 L N 1.315 122.643 121.223 0.175 0.000 2.376 100 L HA 0.164 4.504 4.340 0.001 0.000 0.250 100 L C 0.933 177.873 176.870 0.116 0.000 1.335 100 L CA -0.116 54.798 54.840 0.123 0.000 1.214 100 L CB 0.023 42.132 42.059 0.084 0.000 1.395 100 L HN -0.146 nan 8.230 nan 0.000 0.424 101 K N -0.133 120.328 120.400 0.102 0.000 2.432 101 K HA 0.044 4.364 4.320 0.001 0.000 0.196 101 K C 1.490 178.133 176.600 0.071 0.000 1.038 101 K CA 0.417 56.760 56.287 0.093 0.000 0.986 101 K CB 0.310 32.859 32.500 0.082 0.000 0.782 101 K HN 0.321 nan 8.250 nan 0.000 0.485 102 S N 0.476 116.211 115.700 0.058 0.000 2.524 102 S HA 0.188 4.658 4.470 0.001 0.000 0.215 102 S C 0.678 175.303 174.600 0.042 0.000 0.986 102 S CA -0.379 57.848 58.200 0.045 0.000 0.911 102 S CB 0.280 63.502 63.200 0.037 0.000 0.805 102 S HN 0.198 nan 8.310 nan 0.000 0.501 103 L N 2.900 124.147 121.223 0.041 0.000 2.578 103 L HA -0.031 4.309 4.340 0.001 0.000 0.279 103 L C 1.522 178.411 176.870 0.031 0.000 1.227 103 L CA 0.778 55.635 54.840 0.029 0.000 0.900 103 L CB 0.822 42.896 42.059 0.024 0.000 1.144 103 L HN 0.363 nan 8.230 nan 0.000 0.496 104 T N -1.457 113.121 114.554 0.039 0.000 2.966 104 T HA 0.182 4.533 4.350 0.001 0.000 0.254 104 T C 0.104 174.651 174.700 -0.255 0.000 0.961 104 T CA -0.246 61.825 62.100 -0.048 0.000 0.915 104 T CB 0.263 69.162 68.868 0.052 0.000 1.186 104 T HN 0.624 nan 8.240 nan 0.000 0.505 105 H N -0.082 118.957 119.070 -0.052 0.000 2.966 105 H HA 0.735 5.292 4.556 0.001 0.000 0.347 105 H C -1.654 173.530 175.328 -0.241 0.000 1.048 105 H CA -0.625 55.285 56.048 -0.230 0.000 1.295 105 H CB 2.030 31.451 29.762 -0.567 0.000 1.744 105 H HN 0.267 nan 8.280 nan 0.000 0.513 106 I N 2.657 123.103 120.570 -0.207 0.000 2.607 106 I HA 0.306 4.477 4.170 0.001 0.000 0.290 106 I C -1.397 174.621 176.117 -0.165 0.000 1.129 106 I CA -0.590 60.640 61.300 -0.117 0.000 1.042 106 I CB 1.458 39.340 38.000 -0.198 0.000 1.242 106 I HN 0.549 nan 8.210 nan 0.000 0.421 107 W N 8.032 129.399 121.300 0.110 0.000 2.475 107 W HA 0.429 5.089 4.660 0.000 0.000 0.317 107 W C -0.219 176.388 176.519 0.146 0.000 1.046 107 W CA -0.464 56.966 57.345 0.141 0.000 1.215 107 W CB 1.794 31.333 29.460 0.132 0.000 1.335 107 W HN 0.480 nan 8.180 nan 0.000 0.471 108 L N 3.558 124.987 121.223 0.344 0.000 3.076 108 L HA 0.077 4.418 4.340 0.001 0.000 0.271 108 L C 1.077 178.249 176.870 0.504 0.000 1.152 108 L CA -0.003 55.097 54.840 0.434 0.000 0.996 108 L CB 0.165 42.407 42.059 0.305 0.000 1.453 108 L HN 0.288 nan 8.230 nan 0.000 0.571 109 L N -1.268 120.133 121.223 0.298 0.000 2.461 109 L HA 0.207 4.548 4.340 0.001 0.000 0.259 109 L C 0.083 177.009 176.870 0.093 0.000 1.248 109 L CA -0.104 54.841 54.840 0.175 0.000 0.823 109 L CB -0.203 41.828 42.059 -0.046 0.000 1.111 109 L HN 0.281 nan 8.230 nan 0.000 0.516 110 N N -0.063 118.644 118.700 0.011 0.000 2.727 110 N HA -0.247 4.493 4.740 0.001 0.000 0.249 110 N C -1.305 174.149 175.510 -0.093 0.000 1.048 110 N CA 0.908 53.945 53.050 -0.022 0.000 0.714 110 N CB -1.400 37.097 38.487 0.018 0.000 0.959 110 N HN 0.763 nan 8.380 nan 0.000 0.544 111 N N -0.312 118.239 118.700 -0.247 0.000 2.269 111 N HA 0.352 5.092 4.740 0.001 0.000 0.304 111 N C -2.648 172.444 175.510 -0.697 0.000 1.072 111 N CA -1.621 51.056 53.050 -0.623 0.000 0.802 111 N CB 1.710 39.474 38.487 -1.204 0.000 1.348 111 N HN -0.103 nan 8.380 nan 0.000 0.484 112 P HA 0.070 nan 4.420 nan 0.000 0.220 112 P C -0.906 176.282 177.300 -0.188 0.000 1.806 112 P CA -0.368 62.582 63.100 -0.250 0.000 0.976 112 P CB -0.594 31.020 31.700 -0.143 0.000 1.952 113 W N 1.197 122.523 121.300 0.044 0.000 2.549 113 W HA -0.070 4.591 4.660 0.001 0.000 0.343 113 W C 0.944 177.486 176.519 0.038 0.000 1.278 113 W CA -0.296 57.077 57.345 0.046 0.000 1.277 113 W CB -0.103 29.387 29.460 0.050 0.000 1.249 113 W HN 0.241 nan 8.180 nan 0.000 0.572 114 D N 4.279 124.842 120.400 0.272 0.000 2.393 114 D HA 0.124 4.764 4.640 0.001 0.000 0.232 114 D C 0.131 176.524 176.300 0.156 0.000 1.192 114 D CA -0.317 53.779 54.000 0.161 0.000 0.882 114 D CB 0.463 41.331 40.800 0.113 0.000 1.038 114 D HN 0.365 nan 8.370 nan 0.000 0.499 115 c N 3.139 121.819 118.600 0.132 0.000 2.697 115 c HA 0.321 4.891 4.570 0.001 0.000 0.267 115 c C 2.237 176.369 174.090 0.070 0.000 1.278 115 c CA 0.235 56.625 56.329 0.101 0.000 1.708 115 c CB -1.093 41.472 42.510 0.092 0.000 1.860 115 c HN 0.746 nan 8.230 nan 0.000 0.589 116 A N -0.752 122.107 122.820 0.064 0.000 2.066 116 A HA -0.006 4.315 4.320 0.001 0.000 0.218 116 A C 1.134 178.747 177.584 0.048 0.000 1.157 116 A CA 0.790 52.856 52.037 0.048 0.000 0.670 116 A CB -0.356 18.669 19.000 0.042 0.000 0.804 116 A HN 0.643 nan 8.150 nan 0.000 0.453 117 c N -0.225 118.410 118.600 0.059 0.000 2.330 117 c HA 0.561 5.132 4.570 0.001 0.000 0.344 117 c C 1.856 175.981 174.090 0.058 0.000 1.273 117 c CA -0.024 56.338 56.329 0.055 0.000 1.879 117 c CB 0.372 42.920 42.510 0.062 0.000 2.376 117 c HN 0.476 nan 8.230 nan 0.000 0.534 118 S N 2.878 118.606 115.700 0.047 0.000 2.469 118 S HA -0.126 4.345 4.470 0.001 0.000 0.238 118 S C 1.277 175.911 174.600 0.056 0.000 0.998 118 S CA 1.352 59.579 58.200 0.046 0.000 0.957 118 S CB -0.272 62.950 63.200 0.036 0.000 0.764 118 S HN 0.867 nan 8.310 nan 0.000 0.514 119 D N 1.210 121.647 120.400 0.061 0.000 2.263 119 D HA -0.008 4.633 4.640 0.001 0.000 0.208 119 D C 1.515 177.871 176.300 0.094 0.000 0.971 119 D CA 0.396 54.438 54.000 0.070 0.000 0.867 119 D CB -0.226 40.614 40.800 0.067 0.000 0.929 119 D HN 0.313 nan 8.370 nan 0.000 0.492 120 I N 0.552 121.179 120.570 0.094 0.000 3.083 120 I HA -0.143 4.027 4.170 0.001 0.000 0.273 120 I C 1.871 178.020 176.117 0.053 0.000 1.297 120 I CA 0.435 61.785 61.300 0.084 0.000 1.452 120 I CB 0.131 38.184 38.000 0.089 0.000 1.078 120 I HN 0.001 nan 8.210 nan 0.000 0.484 121 L N -0.950 120.317 121.223 0.072 0.000 2.217 121 L HA -0.206 4.135 4.340 0.001 0.000 0.211 121 L C 2.296 179.220 176.870 0.089 0.000 1.107 121 L CA 1.426 56.304 54.840 0.064 0.000 0.783 121 L CB -0.986 41.111 42.059 0.062 0.000 0.919 121 L HN 0.344 nan 8.230 nan 0.000 0.442 122 Y N 0.775 121.081 120.300 0.010 0.000 2.097 122 Y HA -0.309 4.241 4.550 0.001 0.000 0.282 122 Y C 2.456 178.394 175.900 0.063 0.000 1.152 122 Y CA 1.772 59.885 58.100 0.021 0.000 1.136 122 Y CB -0.368 38.068 38.460 -0.041 0.000 0.975 122 Y HN 0.068 nan 8.280 nan 0.000 0.498 123 L N -0.231 120.902 121.223 -0.150 0.000 1.994 123 L HA -0.162 4.179 4.340 0.001 0.000 0.208 123 L C 2.794 179.603 176.870 -0.102 0.000 1.071 123 L CA 2.355 57.069 54.840 -0.210 0.000 0.745 123 L CB -1.532 40.360 42.059 -0.278 0.000 0.892 123 L HN 0.386 nan 8.230 nan 0.000 0.431 124 S N -0.692 114.954 115.700 -0.090 0.000 2.387 124 S HA -0.259 4.212 4.470 0.001 0.000 0.230 124 S C 2.159 176.734 174.600 -0.042 0.000 1.035 124 S CA 1.758 59.920 58.200 -0.063 0.000 1.014 124 S CB -0.273 62.903 63.200 -0.040 0.000 0.836 124 S HN 0.577 nan 8.310 nan 0.000 0.466 125 R N -1.383 119.096 120.500 -0.035 0.000 2.153 125 R HA 0.053 4.393 4.340 0.001 0.000 0.218 125 R C 1.989 178.271 176.300 -0.030 0.000 1.072 125 R CA 1.128 57.210 56.100 -0.029 0.000 0.990 125 R CB -0.416 29.886 30.300 0.002 0.000 0.889 125 R HN 0.579 nan 8.270 nan 0.000 0.452 126 W N 1.519 122.684 121.300 -0.225 0.000 2.355 126 W HA -0.083 4.577 4.660 0.000 0.000 0.309 126 W C 1.577 178.109 176.519 0.023 0.000 1.206 126 W CA 1.343 58.602 57.345 -0.143 0.000 1.284 126 W CB -0.109 29.105 29.460 -0.410 0.000 1.145 126 W HN -0.095 nan 8.180 nan 0.000 0.502 127 I N -0.321 120.305 120.570 0.092 0.000 2.252 127 I HA -0.313 3.858 4.170 0.001 0.000 0.245 127 I C 2.446 178.449 176.117 -0.191 0.000 1.102 127 I CA 1.536 62.811 61.300 -0.042 0.000 1.385 127 I CB -0.795 37.211 38.000 0.009 0.000 1.064 127 I HN -0.171 nan 8.210 nan 0.000 0.414 128 S N -0.158 115.450 115.700 -0.154 0.000 2.423 128 S HA -0.131 4.339 4.470 0.001 0.000 0.231 128 S C 1.880 176.328 174.600 -0.254 0.000 1.014 128 S CA 0.956 59.052 58.200 -0.173 0.000 0.965 128 S CB -0.067 63.059 63.200 -0.122 0.000 0.785 128 S HN 0.391 nan 8.310 nan 0.000 0.495 129 Q N 0.160 119.762 119.800 -0.331 0.000 2.424 129 Q HA 0.113 4.453 4.340 0.001 0.000 0.204 129 Q C -0.161 175.286 176.000 -0.922 0.000 0.933 129 Q CA 0.680 56.179 55.803 -0.507 0.000 0.929 129 Q CB 0.133 28.616 28.738 -0.425 0.000 1.037 129 Q HN 0.627 nan 8.270 nan 0.000 0.511 130 H N -0.653 118.049 119.070 -0.613 0.000 2.551 130 H HA 0.156 4.713 4.556 0.001 0.000 0.238 130 H C -1.616 173.409 175.328 -0.504 0.000 1.345 130 H CA -1.268 54.353 56.048 -0.712 0.000 1.105 130 H CB 0.698 29.618 29.762 -1.404 0.000 1.805 130 H HN 0.069 nan 8.280 nan 0.000 0.553 131 P HA -0.052 nan 4.420 nan 0.000 0.226 131 P C 1.543 178.680 177.300 -0.272 0.000 1.153 131 P CA 0.941 63.882 63.100 -0.266 0.000 0.777 131 P CB 0.319 31.884 31.700 -0.224 0.000 0.794 132 G N -0.542 108.102 108.800 -0.260 0.000 3.042 132 G HA2 0.072 4.032 3.960 0.001 0.000 0.212 132 G HA3 0.072 4.032 3.960 0.001 0.000 0.212 132 G C 1.268 175.998 174.900 -0.282 0.000 1.166 132 G CA -0.027 44.920 45.100 -0.256 0.000 0.767 132 G HN 0.226 nan 8.290 nan 0.000 0.546 133 L N 0.204 121.268 121.223 -0.267 0.000 2.638 133 L HA 0.260 4.600 4.340 0.001 0.000 0.232 133 L C 0.028 176.808 176.870 -0.150 0.000 1.099 133 L CA 0.068 54.814 54.840 -0.157 0.000 0.883 133 L CB 0.749 42.752 42.059 -0.093 0.000 1.136 133 L HN -0.099 nan 8.230 nan 0.000 0.492 134 V N 0.402 120.127 119.914 -0.316 0.000 2.394 134 V HA 0.352 4.473 4.120 0.001 0.000 0.282 134 V C -0.663 175.090 176.094 -0.568 0.000 1.031 134 V CA -0.300 61.834 62.300 -0.278 0.000 0.881 134 V CB 1.432 33.169 31.823 -0.144 0.000 0.982 134 V HN -0.062 nan 8.190 nan 0.000 0.451 135 F N 2.299 121.985 119.950 -0.441 0.000 2.520 135 F HA 0.763 5.290 4.527 0.001 0.000 0.322 135 F C 0.906 176.566 175.800 -0.233 0.000 1.103 135 F CA -0.260 57.480 58.000 -0.434 0.000 0.926 135 F CB 2.127 40.656 39.000 -0.785 0.000 1.154 135 F HN 0.620 nan 8.300 nan 0.000 0.453 136 G N 0.880 109.764 108.800 0.140 0.000 2.773 136 G HA2 0.074 4.034 3.960 0.001 0.000 0.186 136 G HA3 0.074 4.034 3.960 0.001 0.000 0.186 136 G C 0.130 175.313 174.900 0.472 0.000 1.411 136 G CA -0.045 45.180 45.100 0.208 0.000 1.054 136 G HN 0.523 nan 8.290 nan 0.000 0.579 137 Y N -0.585 119.871 120.300 0.261 0.000 2.352 137 Y HA 0.175 4.726 4.550 0.001 0.000 0.292 137 Y C 2.453 178.469 175.900 0.194 0.000 1.136 137 Y CA 0.814 59.042 58.100 0.213 0.000 1.227 137 Y CB -0.068 38.471 38.460 0.131 0.000 0.991 137 Y HN 0.073 nan 8.280 nan 0.000 0.545 138 L N -1.103 120.333 121.223 0.355 0.000 2.717 138 L HA 0.155 4.495 4.340 0.001 0.000 0.239 138 L C -0.431 176.582 176.870 0.238 0.000 1.086 138 L CA 0.192 55.176 54.840 0.241 0.000 0.897 138 L CB 0.308 42.471 42.059 0.173 0.000 1.214 138 L HN 0.223 nan 8.230 nan 0.000 0.508 139 N N -2.138 116.731 118.700 0.283 0.000 3.465 139 N HA 0.130 4.870 4.740 0.001 0.000 0.244 139 N C -1.298 174.323 175.510 0.184 0.000 1.454 139 N CA -0.805 52.408 53.050 0.272 0.000 0.865 139 N CB 0.610 39.179 38.487 0.138 0.000 1.439 139 N HN -0.198 nan 8.380 nan 0.000 0.480 140 L N 0.481 121.668 121.223 -0.059 0.000 2.559 140 L HA 0.381 4.721 4.340 0.001 0.000 0.274 140 L C -0.611 176.017 176.870 -0.404 0.000 1.205 140 L CA 1.301 55.699 54.840 -0.738 0.000 0.907 140 L CB -0.541 41.111 42.059 -0.678 0.000 1.153 140 L HN 0.751 nan 8.230 nan 0.000 0.490 141 D N 6.199 126.343 120.400 -0.428 0.000 2.362 141 D HA 0.246 4.886 4.640 0.001 0.000 0.232 141 D C -2.366 173.815 176.300 -0.198 0.000 1.329 141 D CA -0.822 53.044 54.000 -0.222 0.000 0.944 141 D CB 1.446 42.179 40.800 -0.110 0.000 1.471 141 D HN 0.301 nan 8.370 nan 0.000 0.533 142 P HA 0.091 nan 4.420 nan 0.000 0.241 142 P C 0.409 177.650 177.300 -0.100 0.000 1.191 142 P CA 0.326 63.333 63.100 -0.155 0.000 0.771 142 P CB 0.632 32.231 31.700 -0.168 0.000 0.929 143 D N -0.384 119.967 120.400 -0.081 0.000 2.347 143 D HA -0.056 4.584 4.640 0.001 0.000 0.213 143 D C 1.973 178.259 176.300 -0.022 0.000 0.985 143 D CA 0.793 54.765 54.000 -0.047 0.000 0.879 143 D CB -0.260 40.517 40.800 -0.038 0.000 0.919 143 D HN 0.236 nan 8.370 nan 0.000 0.526 144 S N 0.117 115.801 115.700 -0.027 0.000 2.447 144 S HA 0.004 4.475 4.470 0.001 0.000 0.233 144 S C 1.320 175.954 174.600 0.056 0.000 1.006 144 S CA 0.196 58.396 58.200 -0.000 0.000 0.957 144 S CB -0.171 63.020 63.200 -0.015 0.000 0.773 144 S HN 0.166 nan 8.310 nan 0.000 0.507 145 A N 1.913 124.769 122.820 0.060 0.000 2.410 145 A HA 0.579 4.900 4.320 0.001 0.000 0.292 145 A C 0.300 177.956 177.584 0.119 0.000 1.232 145 A CA -0.541 51.570 52.037 0.124 0.000 0.893 145 A CB -0.066 18.860 19.000 -0.122 0.000 1.131 145 A HN 0.524 nan 8.150 nan 0.000 0.530 146 R N 1.462 122.125 120.500 0.272 0.000 2.711 146 R HA 0.447 4.787 4.340 0.001 0.000 0.284 146 R C -0.788 175.673 176.300 0.269 0.000 0.968 146 R CA -0.581 55.634 56.100 0.191 0.000 0.924 146 R CB 1.612 31.983 30.300 0.119 0.000 1.162 146 R HN 0.729 nan 8.270 nan 0.000 0.465 147 c N 1.138 119.842 118.600 0.173 0.000 2.657 147 c HA -0.015 4.555 4.570 0.001 0.000 0.420 147 c C 2.306 176.475 174.090 0.132 0.000 1.323 147 c CA 0.082 56.511 56.329 0.167 0.000 1.894 147 c CB 0.999 43.571 42.510 0.105 0.000 2.681 147 c HN 0.954 nan 8.230 nan 0.000 0.613 148 S N 2.257 118.031 115.700 0.124 0.000 2.356 148 S HA -0.094 4.376 4.470 0.001 0.000 0.223 148 S C 1.936 176.566 174.600 0.051 0.000 1.032 148 S CA 2.097 60.339 58.200 0.070 0.000 1.005 148 S CB -0.365 62.864 63.200 0.050 0.000 0.867 148 S HN 1.012 nan 8.310 nan 0.000 0.449 149 G N -0.167 108.663 108.800 0.051 0.000 2.411 149 G HA2 -0.053 3.907 3.960 0.001 0.000 0.213 149 G HA3 -0.053 3.907 3.960 0.001 0.000 0.213 149 G C 1.550 176.472 174.900 0.036 0.000 1.166 149 G CA 1.281 46.404 45.100 0.038 0.000 0.802 149 G HN 0.656 nan 8.290 nan 0.000 0.533 150 T N -2.410 112.169 114.554 0.042 0.000 3.037 150 T HA 0.113 4.463 4.350 0.001 0.000 0.251 150 T C 1.271 175.994 174.700 0.039 0.000 1.079 150 T CA 0.674 62.796 62.100 0.036 0.000 1.067 150 T CB -0.093 68.796 68.868 0.035 0.000 0.948 150 T HN 0.358 nan 8.240 nan 0.000 0.496 151 N N 1.981 120.711 118.700 0.050 0.000 2.741 151 N HA -0.181 4.560 4.740 0.001 0.000 0.251 151 N C -0.247 175.291 175.510 0.046 0.000 1.112 151 N CA 1.030 54.111 53.050 0.052 0.000 0.750 151 N CB -1.380 37.132 38.487 0.041 0.000 1.119 151 N HN 0.812 nan 8.380 nan 0.000 0.561 152 T N -1.174 113.407 114.554 0.045 0.000 2.913 152 T HA 0.553 4.904 4.350 0.001 0.000 0.287 152 T C -2.637 172.085 174.700 0.036 0.000 1.008 152 T CA -1.337 60.783 62.100 0.033 0.000 1.067 152 T CB 1.831 70.714 68.868 0.026 0.000 0.996 152 T HN -0.043 nan 8.240 nan 0.000 0.513 153 P HA 0.149 nan 4.420 nan 0.000 0.268 153 P C 1.189 178.488 177.300 -0.001 0.000 1.205 153 P CA -0.446 62.658 63.100 0.007 0.000 0.771 153 P CB 0.508 32.200 31.700 -0.015 0.000 0.858 154 V N 4.227 124.131 119.914 -0.017 0.000 2.392 154 V HA -0.287 3.833 4.120 0.001 0.000 0.249 154 V C 2.498 178.559 176.094 -0.055 0.000 1.059 154 V CA 2.354 64.624 62.300 -0.050 0.000 1.051 154 V CB -1.102 30.616 31.823 -0.176 0.000 0.658 154 V HN 0.677 nan 8.190 nan 0.000 0.455 155 R N 1.372 121.835 120.500 -0.062 0.000 2.152 155 R HA -0.061 4.279 4.340 0.001 0.000 0.232 155 R C 1.967 178.241 176.300 -0.044 0.000 1.117 155 R CA 1.638 57.702 56.100 -0.059 0.000 0.981 155 R CB -0.604 29.654 30.300 -0.070 0.000 0.870 155 R HN 0.415 nan 8.270 nan 0.000 0.451 156 A N 1.501 124.302 122.820 -0.032 0.000 2.208 156 A HA 0.194 4.515 4.320 0.001 0.000 0.209 156 A C 0.741 178.317 177.584 -0.012 0.000 1.161 156 A CA -0.045 51.979 52.037 -0.022 0.000 0.782 156 A CB 0.212 19.203 19.000 -0.016 0.000 0.816 156 A HN 0.116 nan 8.150 nan 0.000 0.477 157 V N 2.492 122.401 119.914 -0.009 0.000 2.508 157 V HA 0.222 4.343 4.120 0.001 0.000 0.281 157 V C 0.946 177.040 176.094 -0.000 0.000 1.041 157 V CA 0.255 62.556 62.300 0.002 0.000 1.016 157 V CB 0.553 32.382 31.823 0.010 0.000 0.984 157 V HN 0.573 nan 8.190 nan 0.000 0.478 158 T N 0.928 115.484 114.554 0.004 0.000 2.913 158 T HA 0.262 4.612 4.350 0.001 0.000 0.287 158 T C 0.998 175.705 174.700 0.011 0.000 1.008 158 T CA -0.453 61.649 62.100 0.004 0.000 1.067 158 T CB 1.531 70.400 68.868 0.002 0.000 0.996 158 T HN 0.744 nan 8.240 nan 0.000 0.513 159 E N 1.013 121.220 120.200 0.011 0.000 2.085 159 E HA -0.178 4.172 4.350 0.001 0.000 0.194 159 E C 2.273 178.883 176.600 0.016 0.000 0.994 159 E CA 1.195 57.605 56.400 0.017 0.000 0.801 159 E CB -0.452 29.259 29.700 0.017 0.000 0.743 159 E HN 0.842 nan 8.360 nan 0.000 0.453 160 A N 0.817 123.645 122.820 0.012 0.000 1.969 160 A HA -0.172 4.148 4.320 0.001 0.000 0.218 160 A C 2.263 179.854 177.584 0.013 0.000 1.169 160 A CA 1.785 53.829 52.037 0.011 0.000 0.635 160 A CB -0.645 18.360 19.000 0.008 0.000 0.810 160 A HN 0.426 nan 8.150 nan 0.000 0.445 161 S N -0.275 115.433 115.700 0.014 0.000 2.474 161 S HA -0.032 4.438 4.470 0.001 0.000 0.235 161 S C 1.069 175.682 174.600 0.020 0.000 0.997 161 S CA 1.134 59.344 58.200 0.016 0.000 0.949 161 S CB -1.168 62.041 63.200 0.016 0.000 0.766 161 S HN 0.817 nan 8.310 nan 0.000 0.517 162 T N -0.795 113.772 114.554 0.022 0.000 2.943 162 T HA 0.652 5.002 4.350 0.001 0.000 0.284 162 T C -0.484 174.231 174.700 0.024 0.000 1.015 162 T CA -0.641 61.475 62.100 0.027 0.000 1.042 162 T CB 1.742 70.630 68.868 0.033 0.000 1.055 162 T HN 0.117 nan 8.240 nan 0.000 0.500 163 S N 1.229 116.944 115.700 0.026 0.000 2.538 163 S HA 0.569 5.039 4.470 0.001 0.000 0.288 163 S C -2.274 172.341 174.600 0.025 0.000 1.108 163 S CA -1.725 56.489 58.200 0.023 0.000 0.971 163 S CB 1.623 64.835 63.200 0.020 0.000 1.041 163 S HN 0.583 nan 8.310 nan 0.000 0.483 164 P HA 0.002 nan 4.420 nan 0.000 0.234 164 P C 1.137 178.448 177.300 0.019 0.000 1.167 164 P CA 0.615 63.728 63.100 0.021 0.000 0.763 164 P CB -0.010 31.700 31.700 0.017 0.000 0.835 165 S N -0.735 114.976 115.700 0.018 0.000 2.458 165 S HA 0.037 4.508 4.470 0.001 0.000 0.223 165 S C 1.538 176.148 174.600 0.018 0.000 1.019 165 S CA 0.417 58.627 58.200 0.016 0.000 0.937 165 S CB -0.561 62.648 63.200 0.014 0.000 0.788 165 S HN -0.004 nan 8.310 nan 0.000 0.511 166 K N 0.783 121.196 120.400 0.021 0.000 2.546 166 K HA 0.312 4.633 4.320 0.001 0.000 0.198 166 K C -0.193 176.423 176.600 0.027 0.000 1.028 166 K CA -0.238 56.063 56.287 0.024 0.000 1.150 166 K CB -0.414 32.102 32.500 0.027 0.000 0.876 166 K HN 0.410 nan 8.250 nan 0.000 0.508 167 c N 0.000 118.615 118.600 0.026 0.000 2.653 167 c HA 0.000 4.570 4.570 0.001 0.000 0.325 167 c CA 0.000 56.346 56.329 0.028 0.000 1.963 167 c CB 0.000 42.527 42.510 0.028 0.000 2.134 167 c HN 0.000 nan 8.230 nan 0.000 0.568