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 1kdn_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.051 176.094 -0.072 0.000 1.182 6 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 6 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 7 N N 2.789 121.375 118.700 -0.190 0.000 2.617 7 N HA 0.046 4.787 4.740 0.001 0.000 0.198 7 N C 0.575 176.009 175.510 -0.128 0.000 1.317 7 N CA 0.127 53.002 53.050 -0.293 0.000 0.892 7 N CB 0.081 38.045 38.487 -0.871 0.000 1.041 7 N HN 0.353 nan 8.380 nan 0.000 0.450 8 K N 0.573 120.932 120.400 -0.067 0.000 2.374 8 K HA 0.095 4.416 4.320 0.001 0.000 0.202 8 K C 0.136 176.727 176.600 -0.015 0.000 1.040 8 K CA -0.039 56.228 56.287 -0.034 0.000 1.085 8 K CB 0.458 32.934 32.500 -0.040 0.000 0.873 8 K HN 0.386 nan 8.250 nan 0.000 0.539 9 E N 1.454 121.649 120.200 -0.008 0.000 2.418 9 E HA 0.018 4.369 4.350 0.001 0.000 0.261 9 E C -0.647 175.936 176.600 -0.027 0.000 1.070 9 E CA 0.316 56.708 56.400 -0.013 0.000 0.931 9 E CB 0.620 30.315 29.700 -0.007 0.000 0.954 9 E HN -0.015 nan 8.360 nan 0.000 0.439 10 R N 1.438 121.916 120.500 -0.036 0.000 2.725 10 R HA 0.416 4.757 4.340 0.001 0.000 0.277 10 R C -1.024 175.247 176.300 -0.048 0.000 0.987 10 R CA -0.726 55.344 56.100 -0.050 0.000 0.901 10 R CB 2.383 32.658 30.300 -0.041 0.000 1.207 10 R HN 0.495 nan 8.270 nan 0.000 0.463 11 T N 0.839 115.352 114.554 -0.068 0.000 2.896 11 T HA 0.543 4.893 4.350 0.001 0.000 0.297 11 T C -1.774 172.924 174.700 -0.003 0.000 1.108 11 T CA -0.553 61.522 62.100 -0.043 0.000 1.004 11 T CB 1.024 69.814 68.868 -0.130 0.000 1.159 11 T HN 0.358 nan 8.240 nan 0.000 0.499 12 F N 4.216 124.124 119.950 -0.069 0.000 2.427 12 F HA 0.771 5.298 4.527 0.001 0.000 0.346 12 F C -1.532 174.220 175.800 -0.080 0.000 1.120 12 F CA -0.880 57.088 58.000 -0.054 0.000 1.033 12 F CB 0.624 39.639 39.000 0.026 0.000 1.126 12 F HN 0.403 nan 8.300 nan 0.000 0.462 13 L N 5.787 126.385 121.223 -1.041 0.000 2.370 13 L HA 0.889 5.229 4.340 0.001 0.000 0.266 13 L C -0.925 175.348 176.870 -0.996 0.000 1.002 13 L CA -1.214 53.154 54.840 -0.787 0.000 0.818 13 L CB 2.035 43.803 42.059 -0.485 0.000 1.325 13 L HN 0.755 nan 8.230 nan 0.000 0.418 14 A N 1.993 124.466 122.820 -0.577 0.000 2.381 14 A HA 0.692 5.012 4.320 0.001 0.000 0.299 14 A C -0.941 176.553 177.584 -0.149 0.000 1.049 14 A CA -0.485 51.294 52.037 -0.432 0.000 0.715 14 A CB 1.669 20.386 19.000 -0.473 0.000 1.222 14 A HN 0.347 nan 8.150 nan 0.000 0.428 15 V N 4.046 123.899 119.914 -0.101 0.000 2.427 15 V HA 0.110 4.230 4.120 0.001 0.000 0.268 15 V C 0.677 176.769 176.094 -0.004 0.000 1.046 15 V CA -0.071 62.218 62.300 -0.019 0.000 0.970 15 V CB 0.342 32.159 31.823 -0.008 0.000 1.001 15 V HN 0.914 nan 8.190 nan 0.000 0.476 16 K N 5.826 126.257 120.400 0.052 0.000 2.187 16 K HA 0.148 4.469 4.320 0.001 0.000 0.247 16 K C -1.487 175.119 176.600 0.009 0.000 1.019 16 K CA -1.118 55.197 56.287 0.046 0.000 0.893 16 K CB 0.125 32.738 32.500 0.189 0.000 1.025 16 K HN 0.282 nan 8.250 nan 0.000 0.500 17 P HA -0.251 nan 4.420 nan 0.000 0.216 17 P C 0.636 177.992 177.300 0.093 0.000 1.153 17 P CA 1.593 64.640 63.100 -0.089 0.000 0.858 17 P CB 0.026 31.531 31.700 -0.325 0.000 0.789 18 D N -0.985 119.593 120.400 0.297 0.000 2.144 18 D HA -0.116 4.524 4.640 0.001 0.000 0.199 18 D C 2.188 178.562 176.300 0.123 0.000 0.984 18 D CA 1.801 55.955 54.000 0.257 0.000 0.834 18 D CB -1.509 39.473 40.800 0.303 0.000 0.955 18 D HN 0.165 nan 8.370 nan 0.000 0.465 19 G N 0.790 109.654 108.800 0.107 0.000 2.408 19 G HA2 -0.152 3.809 3.960 0.001 0.000 0.217 19 G HA3 -0.152 3.809 3.960 0.001 0.000 0.217 19 G C 1.932 176.831 174.900 -0.001 0.000 1.150 19 G CA 1.017 46.136 45.100 0.032 0.000 0.776 19 G HN 0.305 nan 8.290 nan 0.000 0.542 20 V N 1.391 121.314 119.914 0.014 0.000 2.379 20 V HA -0.049 4.071 4.120 0.001 0.000 0.245 20 V C 3.269 179.364 176.094 0.001 0.000 1.044 20 V CA 1.860 64.160 62.300 -0.000 0.000 1.036 20 V CB -0.655 31.168 31.823 -0.001 0.000 0.664 20 V HN 0.443 nan 8.190 nan 0.000 0.453 21 A N -0.229 122.603 122.820 0.020 0.000 2.015 21 A HA -0.150 4.171 4.320 0.001 0.000 0.219 21 A C 2.260 179.849 177.584 0.009 0.000 1.163 21 A CA 1.239 53.288 52.037 0.021 0.000 0.646 21 A CB -0.415 18.612 19.000 0.044 0.000 0.806 21 A HN 0.515 nan 8.150 nan 0.000 0.448 22 R N -1.218 119.281 120.500 -0.002 0.000 2.310 22 R HA 0.198 4.538 4.340 0.001 0.000 0.202 22 R C 0.953 177.219 176.300 -0.057 0.000 0.933 22 R CA 0.460 56.545 56.100 -0.024 0.000 1.054 22 R CB -0.056 30.227 30.300 -0.028 0.000 0.985 22 R HN 0.623 nan 8.270 nan 0.000 0.489 23 G N 1.382 110.151 108.800 -0.052 0.000 2.256 23 G HA2 -0.235 3.726 3.960 0.001 0.000 0.272 23 G HA3 -0.235 3.726 3.960 0.001 0.000 0.272 23 G C 0.267 175.099 174.900 -0.113 0.000 1.076 23 G CA -0.156 44.907 45.100 -0.062 0.000 0.882 23 G HN 0.314 nan 8.290 nan 0.000 0.497 24 L N -0.586 120.552 121.223 -0.142 0.000 2.766 24 L HA 0.167 4.508 4.340 0.001 0.000 0.242 24 L C 2.476 179.271 176.870 -0.125 0.000 1.136 24 L CA -0.152 54.551 54.840 -0.229 0.000 0.933 24 L CB 0.378 42.215 42.059 -0.370 0.000 1.241 24 L HN 0.213 nan 8.230 nan 0.000 0.522 25 V N 0.781 120.660 119.914 -0.060 0.000 2.255 25 V HA -0.243 3.878 4.120 0.001 0.000 0.247 25 V C 2.602 178.705 176.094 0.015 0.000 1.051 25 V CA 2.459 64.752 62.300 -0.012 0.000 1.018 25 V CB -1.051 30.771 31.823 -0.002 0.000 0.641 25 V HN 0.587 nan 8.190 nan 0.000 0.445 26 G N -0.408 108.395 108.800 0.005 0.000 2.418 26 G HA2 -0.314 3.646 3.960 0.001 0.000 0.217 26 G HA3 -0.314 3.646 3.960 0.001 0.000 0.217 26 G C 1.494 176.413 174.900 0.032 0.000 1.158 26 G CA 1.073 46.188 45.100 0.026 0.000 0.771 26 G HN 0.575 nan 8.290 nan 0.000 0.545 27 E N 0.661 120.858 120.200 -0.004 0.000 2.085 27 E HA -0.104 4.247 4.350 0.001 0.000 0.194 27 E C 2.352 178.981 176.600 0.048 0.000 0.994 27 E CA 1.014 57.419 56.400 0.010 0.000 0.801 27 E CB -0.392 29.273 29.700 -0.058 0.000 0.743 27 E HN 0.509 nan 8.360 nan 0.000 0.453 28 I N 0.133 120.734 120.570 0.051 0.000 2.202 28 I HA -0.222 3.949 4.170 0.001 0.000 0.242 28 I C 2.326 178.574 176.117 0.219 0.000 1.091 28 I CA 1.028 62.406 61.300 0.131 0.000 1.368 28 I CB -0.232 37.851 38.000 0.137 0.000 1.058 28 I HN 0.172 nan 8.210 nan 0.000 0.410 29 I N 0.785 121.484 120.570 0.216 0.000 2.226 29 I HA -0.291 3.879 4.170 0.001 0.000 0.245 29 I C 2.772 179.036 176.117 0.245 0.000 1.100 29 I CA 1.299 62.788 61.300 0.315 0.000 1.374 29 I CB -0.505 37.646 38.000 0.251 0.000 1.057 29 I HN 0.188 nan 8.210 nan 0.000 0.413 30 A N 0.906 123.805 122.820 0.131 0.000 1.933 30 A HA -0.208 4.113 4.320 0.001 0.000 0.218 30 A C 2.390 179.975 177.584 0.002 0.000 1.175 30 A CA 1.453 53.533 52.037 0.072 0.000 0.628 30 A CB -0.550 18.476 19.000 0.044 0.000 0.814 30 A HN 0.335 nan 8.150 nan 0.000 0.444 31 R N -1.919 118.544 120.500 -0.062 0.000 2.081 31 R HA -0.153 4.188 4.340 0.001 0.000 0.235 31 R C 1.947 178.040 176.300 -0.345 0.000 1.131 31 R CA 1.812 57.776 56.100 -0.226 0.000 0.960 31 R CB -0.462 29.636 30.300 -0.337 0.000 0.856 31 R HN 0.675 nan 8.270 nan 0.000 0.436 32 Y N 0.883 121.079 120.300 -0.173 0.000 2.263 32 Y HA -0.094 4.457 4.550 0.001 0.000 0.292 32 Y C 2.191 177.963 175.900 -0.213 0.000 1.130 32 Y CA 1.036 58.924 58.100 -0.353 0.000 1.179 32 Y CB -0.115 37.694 38.460 -1.085 0.000 0.998 32 Y HN 0.096 nan 8.280 nan 0.000 0.532 33 E N 0.255 120.510 120.200 0.092 0.000 2.072 33 E HA -0.192 4.159 4.350 0.001 0.000 0.191 33 E C 1.965 178.566 176.600 0.002 0.000 0.985 33 E CA 1.167 57.650 56.400 0.139 0.000 0.801 33 E CB -0.134 29.662 29.700 0.161 0.000 0.750 33 E HN 0.432 nan 8.360 nan 0.000 0.452 34 K N 0.780 121.150 120.400 -0.050 0.000 2.147 34 K HA -0.158 4.162 4.320 0.001 0.000 0.205 34 K C 2.085 178.588 176.600 -0.161 0.000 1.049 34 K CA 0.956 57.189 56.287 -0.090 0.000 0.936 34 K CB -0.019 32.428 32.500 -0.089 0.000 0.722 34 K HN -0.142 nan 8.250 nan 0.000 0.446 35 K N -0.082 120.178 120.400 -0.234 0.000 2.211 35 K HA -0.099 4.222 4.320 0.001 0.000 0.203 35 K C 1.005 177.310 176.600 -0.492 0.000 1.050 35 K CA 1.545 57.606 56.287 -0.378 0.000 0.945 35 K CB 0.146 32.362 32.500 -0.473 0.000 0.732 35 K HN 0.276 nan 8.250 nan 0.000 0.451 36 G N -1.636 106.946 108.800 -0.362 0.000 2.192 36 G HA2 -0.177 3.783 3.960 0.001 0.000 0.193 36 G HA3 -0.177 3.783 3.960 0.001 0.000 0.193 36 G C -0.173 174.632 174.900 -0.160 0.000 0.999 36 G CA -0.143 44.785 45.100 -0.287 0.000 0.659 36 G HN 0.117 nan 8.290 nan 0.000 0.503 37 F N 0.803 120.810 119.950 0.094 0.000 2.450 37 F HA 0.566 5.094 4.527 0.001 0.000 0.339 37 F C 0.978 177.003 175.800 0.376 0.000 1.146 37 F CA -0.884 57.246 58.000 0.218 0.000 1.267 37 F CB 1.229 40.317 39.000 0.147 0.000 1.178 37 F HN -0.042 nan 8.300 nan 0.000 0.585 38 V N 4.219 124.465 119.914 0.553 0.000 2.435 38 V HA 0.245 4.366 4.120 0.001 0.000 0.290 38 V C -0.351 175.815 176.094 0.119 0.000 1.030 38 V CA -0.953 61.534 62.300 0.311 0.000 0.881 38 V CB 1.626 33.561 31.823 0.186 0.000 0.983 38 V HN 0.509 nan 8.190 nan 0.000 0.445 39 L N 6.346 127.488 121.223 -0.135 0.000 2.369 39 L HA 0.260 4.601 4.340 0.001 0.000 0.279 39 L C 0.852 177.535 176.870 -0.311 0.000 1.108 39 L CA 0.622 55.121 54.840 -0.568 0.000 0.852 39 L CB 1.264 43.025 42.059 -0.496 0.000 1.169 39 L HN 0.636 nan 8.230 nan 0.000 0.452 40 V N 1.693 121.399 119.914 -0.347 0.000 3.645 40 V HA 0.654 4.774 4.120 0.001 0.000 0.275 40 V C 0.617 176.533 176.094 -0.297 0.000 1.356 40 V CA 0.475 62.630 62.300 -0.241 0.000 1.051 40 V CB -0.137 31.577 31.823 -0.182 0.000 0.828 40 V HN 0.778 nan 8.190 nan 0.000 0.441 41 G N 0.508 109.059 108.800 -0.414 0.000 2.753 41 G HA2 0.666 4.626 3.960 0.001 0.000 0.297 41 G HA3 0.666 4.626 3.960 0.001 0.000 0.297 41 G C -2.176 172.591 174.900 -0.221 0.000 1.430 41 G CA -0.551 44.268 45.100 -0.468 0.000 1.040 41 G HN 0.442 nan 8.290 nan 0.000 0.530 42 L N 1.311 122.617 121.223 0.139 0.000 2.611 42 L HA 0.852 5.193 4.340 0.001 0.000 0.260 42 L C -1.024 175.981 176.870 0.226 0.000 0.924 42 L CA -0.624 54.321 54.840 0.176 0.000 0.901 42 L CB 1.980 44.044 42.059 0.008 0.000 1.369 42 L HN 0.911 nan 8.230 nan 0.000 0.415 43 K N 3.143 123.644 120.400 0.168 0.000 2.625 43 K HA 0.447 4.768 4.320 0.001 0.000 0.284 43 K C -2.004 174.615 176.600 0.031 0.000 0.984 43 K CA -0.946 55.382 56.287 0.068 0.000 0.865 43 K CB 1.631 34.143 32.500 0.019 0.000 1.468 43 K HN 0.621 nan 8.250 nan 0.000 0.407 44 Q N 2.554 122.365 119.800 0.018 0.000 2.282 44 Q HA 0.672 5.012 4.340 0.001 0.000 0.260 44 Q C -1.281 174.726 176.000 0.012 0.000 0.964 44 Q CA -0.900 54.912 55.803 0.016 0.000 0.880 44 Q CB 1.270 30.014 28.738 0.011 0.000 1.286 44 Q HN 0.666 nan 8.270 nan 0.000 0.445 45 L N -0.115 121.124 121.223 0.027 0.000 2.622 45 L HA 0.704 5.045 4.340 0.001 0.000 0.258 45 L C -1.463 175.420 176.870 0.021 0.000 0.996 45 L CA -1.256 53.593 54.840 0.015 0.000 0.858 45 L CB 1.651 43.715 42.059 0.009 0.000 1.449 45 L HN 0.285 nan 8.230 nan 0.000 0.411 46 V N 1.549 121.457 119.914 -0.010 0.000 2.364 46 V HA 0.427 4.548 4.120 0.001 0.000 0.272 46 V C -1.950 174.116 176.094 -0.046 0.000 1.036 46 V CA -1.300 60.986 62.300 -0.022 0.000 0.880 46 V CB 0.825 32.629 31.823 -0.032 0.000 0.991 46 V HN 0.689 nan 8.190 nan 0.000 0.460 47 P HA 0.128 nan 4.420 nan 0.000 0.269 47 P C -0.031 177.187 177.300 -0.138 0.000 1.215 47 P CA 0.112 63.131 63.100 -0.135 0.000 0.780 47 P CB 0.408 32.043 31.700 -0.108 0.000 0.898 48 T N 1.241 115.682 114.554 -0.189 0.000 2.882 48 T HA 0.094 4.445 4.350 0.001 0.000 0.287 48 T C 1.309 175.930 174.700 -0.132 0.000 0.992 48 T CA -0.530 61.484 62.100 -0.144 0.000 1.076 48 T CB 0.346 69.120 68.868 -0.156 0.000 0.961 48 T HN 0.372 nan 8.240 nan 0.000 0.490 49 K N 2.443 122.792 120.400 -0.085 0.000 2.160 49 K HA -0.181 4.140 4.320 0.001 0.000 0.206 49 K C 1.156 177.722 176.600 -0.056 0.000 1.047 49 K CA 1.902 58.153 56.287 -0.060 0.000 0.930 49 K CB 0.059 32.537 32.500 -0.037 0.000 0.720 49 K HN 0.559 nan 8.250 nan 0.000 0.450 50 D N 0.702 121.057 120.400 -0.075 0.000 2.097 50 D HA -0.159 4.481 4.640 0.001 0.000 0.197 50 D C 1.906 178.136 176.300 -0.116 0.000 0.984 50 D CA 0.810 54.767 54.000 -0.071 0.000 0.826 50 D CB -0.215 40.539 40.800 -0.078 0.000 0.973 50 D HN 0.165 nan 8.370 nan 0.000 0.460 51 L N 1.285 122.379 121.223 -0.216 0.000 2.012 51 L HA -0.134 4.207 4.340 0.001 0.000 0.210 51 L C 2.177 178.877 176.870 -0.284 0.000 1.073 51 L CA 1.984 56.596 54.840 -0.380 0.000 0.748 51 L CB -0.847 40.832 42.059 -0.633 0.000 0.891 51 L HN -0.029 nan 8.230 nan 0.000 0.431 52 A N -0.948 121.768 122.820 -0.175 0.000 1.908 52 A HA -0.239 4.081 4.320 0.001 0.000 0.218 52 A C 2.199 179.879 177.584 0.160 0.000 1.181 52 A CA 1.956 53.999 52.037 0.009 0.000 0.627 52 A CB -0.645 18.369 19.000 0.025 0.000 0.818 52 A HN 0.640 nan 8.150 nan 0.000 0.445 53 E N -0.021 120.253 120.200 0.124 0.000 2.072 53 E HA -0.128 4.223 4.350 0.001 0.000 0.190 53 E C 2.411 179.162 176.600 0.252 0.000 0.982 53 E CA 1.368 57.937 56.400 0.282 0.000 0.803 53 E CB -0.150 29.698 29.700 0.245 0.000 0.755 53 E HN 0.806 nan 8.360 nan 0.000 0.453 54 S N 0.128 115.888 115.700 0.099 0.000 2.406 54 S HA -0.189 4.282 4.470 0.001 0.000 0.228 54 S C 1.912 176.540 174.600 0.047 0.000 1.020 54 S CA 1.238 59.467 58.200 0.049 0.000 0.965 54 S CB -0.375 62.811 63.200 -0.024 0.000 0.798 54 S HN 0.329 nan 8.310 nan 0.000 0.488 55 H N 0.711 119.749 119.070 -0.053 0.000 2.321 55 H HA -0.048 4.509 4.556 0.001 0.000 0.300 55 H C 0.665 175.943 175.328 -0.084 0.000 1.087 55 H CA 1.913 57.898 56.048 -0.106 0.000 1.319 55 H CB -0.353 29.316 29.762 -0.155 0.000 1.379 55 H HN 0.489 nan 8.280 nan 0.000 0.501 56 Y N 0.076 120.504 120.300 0.214 0.000 2.645 56 Y HA 0.395 4.946 4.550 0.002 0.000 0.307 56 Y C 1.922 178.020 175.900 0.329 0.000 1.151 56 Y CA 0.135 58.433 58.100 0.329 0.000 1.291 56 Y CB -0.477 38.310 38.460 0.545 0.000 1.135 56 Y HN 0.399 nan 8.280 nan 0.000 0.523 57 A N 0.626 123.595 122.820 0.248 0.000 1.958 57 A HA -0.294 4.026 4.320 0.001 0.000 0.221 57 A C 2.219 179.775 177.584 -0.047 0.000 1.178 57 A CA 2.180 54.272 52.037 0.091 0.000 0.642 57 A CB -0.475 18.537 19.000 0.019 0.000 0.816 57 A HN 0.661 nan 8.150 nan 0.000 0.453 58 E N -1.124 119.012 120.200 -0.106 0.000 2.333 58 E HA -0.220 4.131 4.350 0.001 0.000 0.198 58 E C 0.860 177.296 176.600 -0.275 0.000 1.007 58 E CA 1.243 57.508 56.400 -0.225 0.000 0.845 58 E CB -0.454 29.074 29.700 -0.287 0.000 0.766 58 E HN 0.806 nan 8.360 nan 0.000 0.507 59 H N 1.192 120.302 119.070 0.066 0.000 2.586 59 H HA 0.121 4.678 4.556 0.001 0.000 0.273 59 H C 1.502 176.578 175.328 -0.420 0.000 0.997 59 H CA 0.805 56.845 56.048 -0.014 0.000 1.177 59 H CB 0.344 30.274 29.762 0.279 0.000 1.471 59 H HN 0.357 nan 8.280 nan 0.000 0.538 60 K N 1.486 121.475 120.400 -0.684 0.000 2.228 60 K HA -0.188 4.132 4.320 0.001 0.000 0.205 60 K C 0.565 176.714 176.600 -0.751 0.000 1.045 60 K CA 1.868 57.341 56.287 -1.357 0.000 0.931 60 K CB -0.005 31.989 32.500 -0.843 0.000 0.727 60 K HN 0.166 nan 8.250 nan 0.000 0.458 61 E N 0.552 120.511 120.200 -0.402 0.000 2.465 61 E HA 0.145 4.495 4.350 0.001 0.000 0.195 61 E C -0.164 176.313 176.600 -0.204 0.000 1.028 61 E CA -0.183 56.073 56.400 -0.241 0.000 0.899 61 E CB 0.199 29.804 29.700 -0.158 0.000 1.032 61 E HN 0.127 nan 8.360 nan 0.000 0.468 62 R N 1.631 121.959 120.500 -0.287 0.000 2.457 62 R HA 0.244 4.585 4.340 0.001 0.000 0.284 62 R C -1.501 174.582 176.300 -0.362 0.000 1.024 62 R CA -2.125 53.749 56.100 -0.378 0.000 1.025 62 R CB 0.150 30.016 30.300 -0.723 0.000 1.063 62 R HN -0.019 nan 8.270 nan 0.000 0.493 63 P HA -0.159 nan 4.420 nan 0.000 0.216 63 P C 1.029 178.313 177.300 -0.027 0.000 1.150 63 P CA 1.589 64.640 63.100 -0.082 0.000 0.843 63 P CB -0.081 31.628 31.700 0.016 0.000 0.787 64 F N -2.986 117.005 119.950 0.070 0.000 2.780 64 F HA 0.201 4.728 4.527 0.001 0.000 0.299 64 F C 1.983 177.818 175.800 0.059 0.000 1.146 64 F CA -0.741 57.280 58.000 0.035 0.000 1.428 64 F CB -1.687 37.300 39.000 -0.023 0.000 1.115 64 F HN -0.262 nan 8.300 nan 0.000 0.583 65 F N 2.488 122.282 119.950 -0.260 0.000 2.091 65 F HA -0.039 4.488 4.527 0.001 0.000 0.299 65 F C 2.407 178.231 175.800 0.040 0.000 1.103 65 F CA 1.783 59.727 58.000 -0.094 0.000 1.228 65 F CB -0.896 38.012 39.000 -0.153 0.000 0.984 65 F HN 0.102 nan 8.300 nan 0.000 0.477 66 G N -0.681 108.135 108.800 0.028 0.000 2.446 66 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 66 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 66 G C 1.934 176.804 174.900 -0.050 0.000 1.168 66 G CA 0.747 45.822 45.100 -0.041 0.000 0.771 66 G HN 0.644 nan 8.290 nan 0.000 0.551 67 G N 0.469 109.281 108.800 0.021 0.000 2.422 67 G HA2 -0.071 3.890 3.960 0.001 0.000 0.218 67 G HA3 -0.071 3.890 3.960 0.001 0.000 0.218 67 G C 1.726 176.671 174.900 0.074 0.000 1.140 67 G CA 1.008 46.136 45.100 0.047 0.000 0.775 67 G HN 0.410 nan 8.290 nan 0.000 0.545 68 L N 0.862 122.110 121.223 0.042 0.000 2.005 68 L HA 0.020 4.361 4.340 0.001 0.000 0.207 68 L C 2.881 179.767 176.870 0.027 0.000 1.072 68 L CA 1.524 56.392 54.840 0.047 0.000 0.744 68 L CB -0.623 41.400 42.059 -0.060 0.000 0.895 68 L HN 0.064 nan 8.230 nan 0.000 0.433 69 V N -1.035 118.786 119.914 -0.155 0.000 2.407 69 V HA -0.244 3.877 4.120 0.001 0.000 0.248 69 V C 2.759 178.828 176.094 -0.043 0.000 1.055 69 V CA 1.710 63.929 62.300 -0.135 0.000 1.049 69 V CB -0.701 30.901 31.823 -0.370 0.000 0.662 69 V HN 0.621 nan 8.190 nan 0.000 0.455 70 S N -0.404 115.285 115.700 -0.017 0.000 2.356 70 S HA -0.207 4.264 4.470 0.001 0.000 0.223 70 S C 1.925 176.576 174.600 0.085 0.000 1.032 70 S CA 1.936 60.154 58.200 0.029 0.000 1.005 70 S CB -0.393 62.833 63.200 0.044 0.000 0.867 70 S HN 0.586 nan 8.310 nan 0.000 0.449 71 F N 1.702 121.647 119.950 -0.008 0.000 2.084 71 F HA 0.028 4.556 4.527 0.001 0.000 0.296 71 F C 1.857 177.682 175.800 0.042 0.000 1.111 71 F CA 1.167 59.175 58.000 0.014 0.000 1.224 71 F CB -0.893 38.113 39.000 0.009 0.000 0.991 71 F HN 0.226 nan 8.300 nan 0.000 0.471 72 I N 0.777 121.176 120.570 -0.285 0.000 2.423 72 I HA -0.260 3.911 4.170 0.001 0.000 0.254 72 I C 2.241 178.241 176.117 -0.196 0.000 1.151 72 I CA 2.088 63.206 61.300 -0.302 0.000 1.421 72 I CB -0.719 37.327 38.000 0.078 0.000 1.079 72 I HN 0.438 nan 8.210 nan 0.000 0.431 73 T N -3.450 111.032 114.554 -0.120 0.000 3.107 73 T HA 0.053 4.404 4.350 0.001 0.000 0.249 73 T C 1.685 176.337 174.700 -0.080 0.000 1.096 73 T CA 0.530 62.578 62.100 -0.085 0.000 1.012 73 T CB -0.526 68.308 68.868 -0.057 0.000 0.977 73 T HN 0.384 nan 8.240 nan 0.000 0.527 74 S N 0.221 115.859 115.700 -0.103 0.000 2.562 74 S HA 0.494 4.965 4.470 0.001 0.000 0.221 74 S C 1.002 175.573 174.600 -0.049 0.000 0.975 74 S CA 0.008 58.178 58.200 -0.049 0.000 0.918 74 S CB -0.113 63.096 63.200 0.015 0.000 0.772 74 S HN 0.853 nan 8.310 nan 0.000 0.531 75 G N 0.988 109.735 108.800 -0.087 0.000 2.550 75 G HA2 0.538 4.499 3.960 0.001 0.000 0.293 75 G HA3 0.538 4.499 3.960 0.001 0.000 0.293 75 G C -3.518 171.346 174.900 -0.060 0.000 1.402 75 G CA -1.211 43.855 45.100 -0.055 0.000 0.784 75 G HN 0.048 nan 8.290 nan 0.000 0.482 76 P HA 0.403 nan 4.420 nan 0.000 0.269 76 P C -0.645 176.643 177.300 -0.020 0.000 1.215 76 P CA -0.096 62.993 63.100 -0.018 0.000 0.780 76 P CB 1.723 33.417 31.700 -0.009 0.000 0.898 77 V N 2.793 122.711 119.914 0.007 0.000 2.735 77 V HA 0.279 4.400 4.120 0.001 0.000 0.310 77 V C 0.095 176.194 176.094 0.008 0.000 1.061 77 V CA -0.884 61.421 62.300 0.009 0.000 0.913 77 V CB 2.416 34.281 31.823 0.069 0.000 1.005 77 V HN 0.480 nan 8.190 nan 0.000 0.428 78 V N 2.729 122.628 119.914 -0.024 0.000 2.350 78 V HA 0.951 5.072 4.120 0.001 0.000 0.276 78 V C 0.155 176.201 176.094 -0.081 0.000 1.028 78 V CA -0.409 61.878 62.300 -0.023 0.000 0.860 78 V CB 1.039 32.856 31.823 -0.010 0.000 0.990 78 V HN 1.055 nan 8.190 nan 0.000 0.453 79 A N 8.025 130.814 122.820 -0.052 0.000 2.301 79 A HA 0.970 5.290 4.320 0.001 0.000 0.312 79 A C -0.145 177.505 177.584 0.111 0.000 1.182 79 A CA -0.651 51.331 52.037 -0.092 0.000 0.826 79 A CB 1.082 20.079 19.000 -0.005 0.000 1.134 79 A HN 1.562 nan 8.150 nan 0.000 0.501 80 M N 1.687 121.233 119.600 -0.090 0.000 2.569 80 M HA 0.747 5.228 4.480 0.001 0.000 0.279 80 M C -1.727 174.397 176.300 -0.293 0.000 1.253 80 M CA -0.877 54.353 55.300 -0.117 0.000 0.867 80 M CB 1.791 34.275 32.600 -0.194 0.000 1.727 80 M HN 0.755 nan 8.290 nan 0.000 0.467 81 V N 2.209 121.870 119.914 -0.422 0.000 2.531 81 V HA 0.705 4.826 4.120 0.001 0.000 0.301 81 V C -2.143 173.715 176.094 -0.393 0.000 1.034 81 V CA -0.261 61.832 62.300 -0.345 0.000 0.865 81 V CB 1.915 33.502 31.823 -0.392 0.000 0.995 81 V HN 0.814 nan 8.190 nan 0.000 0.424 82 F N 4.281 124.083 119.950 -0.247 0.000 2.480 82 F HA 0.628 5.156 4.527 0.001 0.000 0.329 82 F C 0.289 175.986 175.800 -0.172 0.000 1.091 82 F CA -0.297 57.589 58.000 -0.190 0.000 0.972 82 F CB 1.974 40.819 39.000 -0.258 0.000 1.150 82 F HN 0.624 nan 8.300 nan 0.000 0.467 83 E N 1.835 122.119 120.200 0.140 0.000 2.187 83 E HA 0.704 5.054 4.350 0.001 0.000 0.268 83 E C -0.574 176.171 176.600 0.243 0.000 0.896 83 E CA -0.562 55.896 56.400 0.097 0.000 0.766 83 E CB 1.693 31.428 29.700 0.059 0.000 1.142 83 E HN 0.847 nan 8.360 nan 0.000 0.408 84 G N 2.936 111.849 108.800 0.187 0.000 2.328 84 G HA2 0.071 4.031 3.960 0.001 0.000 0.295 84 G HA3 0.071 4.031 3.960 0.001 0.000 0.295 84 G C -1.530 173.551 174.900 0.301 0.000 1.413 84 G CA -1.027 44.324 45.100 0.419 0.000 0.817 84 G HN 0.494 nan 8.290 nan 0.000 0.546 85 K N 0.097 120.755 120.400 0.431 0.000 2.416 85 K HA 0.443 4.764 4.320 0.001 0.000 0.283 85 K C 1.244 178.015 176.600 0.285 0.000 1.037 85 K CA 0.959 57.418 56.287 0.287 0.000 0.995 85 K CB 0.157 32.871 32.500 0.357 0.000 0.938 85 K HN 2.040 nan 8.250 nan 0.000 0.475 86 G N 2.978 111.865 108.800 0.145 0.000 2.283 86 G HA2 -0.276 3.685 3.960 0.001 0.000 0.280 86 G HA3 -0.276 3.685 3.960 0.001 0.000 0.280 86 G C 0.571 175.504 174.900 0.054 0.000 1.029 86 G CA 0.402 45.564 45.100 0.104 0.000 0.840 86 G HN 0.582 nan 8.290 nan 0.000 0.505 87 V N -0.637 119.218 119.914 -0.100 0.000 2.490 87 V HA -0.167 3.953 4.120 0.001 0.000 0.250 87 V C 2.728 178.644 176.094 -0.298 0.000 1.061 87 V CA 2.667 64.658 62.300 -0.515 0.000 1.064 87 V CB -0.091 31.223 31.823 -0.848 0.000 0.670 87 V HN 0.416 nan 8.190 nan 0.000 0.461 88 V N 0.554 120.381 119.914 -0.144 0.000 2.261 88 V HA -0.217 3.904 4.120 0.001 0.000 0.246 88 V C 2.800 178.868 176.094 -0.044 0.000 1.047 88 V CA 2.310 64.558 62.300 -0.086 0.000 1.015 88 V CB -1.260 30.541 31.823 -0.037 0.000 0.642 88 V HN 0.633 nan 8.190 nan 0.000 0.446 89 A N -1.079 121.736 122.820 -0.009 0.000 1.969 89 A HA -0.184 4.137 4.320 0.001 0.000 0.218 89 A C 2.525 180.133 177.584 0.040 0.000 1.169 89 A CA 1.992 54.040 52.037 0.019 0.000 0.635 89 A CB -0.636 18.383 19.000 0.032 0.000 0.810 89 A HN 0.465 nan 8.150 nan 0.000 0.445 90 S N -0.309 115.427 115.700 0.061 0.000 2.355 90 S HA -0.015 4.456 4.470 0.001 0.000 0.222 90 S C 2.215 176.901 174.600 0.144 0.000 1.031 90 S CA 1.457 59.739 58.200 0.137 0.000 0.993 90 S CB -0.457 62.928 63.200 0.308 0.000 0.859 90 S HN 0.791 nan 8.310 nan 0.000 0.453 91 A N 2.196 125.072 122.820 0.093 0.000 1.978 91 A HA -0.088 4.233 4.320 0.001 0.000 0.220 91 A C 2.248 179.904 177.584 0.121 0.000 1.170 91 A CA 1.162 53.310 52.037 0.186 0.000 0.636 91 A CB -0.541 18.432 19.000 -0.046 0.000 0.810 91 A HN 0.511 nan 8.150 nan 0.000 0.448 92 R N -1.172 119.356 120.500 0.046 0.000 2.075 92 R HA -0.094 4.247 4.340 0.001 0.000 0.232 92 R C 2.052 178.378 176.300 0.044 0.000 1.126 92 R CA 1.338 57.459 56.100 0.034 0.000 0.963 92 R CB -0.967 29.345 30.300 0.021 0.000 0.858 92 R HN 0.507 nan 8.270 nan 0.000 0.435 93 L N 1.047 122.298 121.223 0.046 0.000 2.046 93 L HA -0.096 4.245 4.340 0.001 0.000 0.208 93 L C 2.221 179.104 176.870 0.022 0.000 1.077 93 L CA 1.657 56.517 54.840 0.032 0.000 0.747 93 L CB -0.383 41.697 42.059 0.035 0.000 0.896 93 L HN 0.109 nan 8.230 nan 0.000 0.432 94 M N -1.640 117.981 119.600 0.034 0.000 2.296 94 M HA -0.159 4.321 4.480 0.001 0.000 0.265 94 M C 2.095 178.400 176.300 0.009 0.000 1.064 94 M CA 1.450 56.741 55.300 -0.016 0.000 1.109 94 M CB -0.182 32.365 32.600 -0.088 0.000 1.396 94 M HN 0.246 nan 8.290 nan 0.000 0.430 95 I N -0.573 120.034 120.570 0.062 0.000 2.333 95 I HA 0.011 4.182 4.170 0.001 0.000 0.246 95 I C 1.368 177.508 176.117 0.039 0.000 1.106 95 I CA 0.898 62.240 61.300 0.071 0.000 1.411 95 I CB -0.251 37.795 38.000 0.077 0.000 1.082 95 I HN 0.474 nan 8.210 nan 0.000 0.420 96 G N 0.259 109.074 108.800 0.026 0.000 2.384 96 G HA2 -0.090 3.871 3.960 0.001 0.000 0.204 96 G HA3 -0.090 3.871 3.960 0.001 0.000 0.204 96 G C -0.576 174.335 174.900 0.019 0.000 1.237 96 G CA -0.353 44.754 45.100 0.013 0.000 1.060 96 G HN 0.335 nan 8.290 nan 0.000 0.514 97 V N -2.968 116.954 119.914 0.013 0.000 3.193 97 V HA 0.835 4.956 4.120 0.001 0.000 0.320 97 V C 1.677 177.779 176.094 0.012 0.000 1.112 97 V CA 0.839 63.148 62.300 0.015 0.000 1.026 97 V CB 0.784 32.612 31.823 0.008 0.000 1.128 97 V HN 1.359 nan 8.190 nan 0.000 0.452 98 T N 0.828 115.387 114.554 0.007 0.000 2.665 98 T HA -0.210 4.141 4.350 0.001 0.000 0.268 98 T C 0.926 175.607 174.700 -0.030 0.000 1.035 98 T CA 2.442 64.534 62.100 -0.013 0.000 1.151 98 T CB -0.590 68.255 68.868 -0.038 0.000 0.862 98 T HN 0.852 nan 8.240 nan 0.000 0.438 99 N N 1.776 120.457 118.700 -0.030 0.000 2.408 99 N HA 0.117 4.858 4.740 0.001 0.000 0.257 99 N C -2.240 173.259 175.510 -0.019 0.000 1.064 99 N CA -1.867 51.163 53.050 -0.034 0.000 0.952 99 N CB 1.572 40.039 38.487 -0.033 0.000 1.093 99 N HN -0.068 nan 8.380 nan 0.000 0.490 100 P HA -0.140 nan 4.420 nan 0.000 0.219 100 P C 1.043 178.334 177.300 -0.015 0.000 1.146 100 P CA 0.914 64.011 63.100 -0.006 0.000 0.808 100 P CB 0.277 31.980 31.700 0.006 0.000 0.779 101 L N -1.391 119.821 121.223 -0.019 0.000 2.191 101 L HA -0.130 4.211 4.340 0.001 0.000 0.212 101 L C 2.159 179.017 176.870 -0.021 0.000 1.103 101 L CA 1.411 56.238 54.840 -0.021 0.000 0.769 101 L CB -0.773 41.274 42.059 -0.020 0.000 0.908 101 L HN -0.008 nan 8.230 nan 0.000 0.438 102 A N -1.453 121.356 122.820 -0.018 0.000 2.238 102 A HA 0.105 4.426 4.320 0.001 0.000 0.210 102 A C 1.163 178.737 177.584 -0.017 0.000 1.179 102 A CA -0.044 51.983 52.037 -0.016 0.000 0.827 102 A CB -0.008 18.985 19.000 -0.012 0.000 0.856 102 A HN 0.248 nan 8.150 nan 0.000 0.488 103 S N 1.006 116.695 115.700 -0.019 0.000 2.549 103 S HA 0.500 4.971 4.470 0.001 0.000 0.279 103 S C 0.529 175.108 174.600 -0.035 0.000 1.321 103 S CA -0.082 58.105 58.200 -0.022 0.000 1.054 103 S CB 1.021 64.210 63.200 -0.017 0.000 0.899 103 S HN 0.644 nan 8.310 nan 0.000 0.497 104 A N 5.213 128.012 122.820 -0.035 0.000 2.407 104 A HA 0.477 4.798 4.320 0.001 0.000 0.248 104 A C -2.211 175.334 177.584 -0.065 0.000 1.082 104 A CA -1.376 50.635 52.037 -0.044 0.000 0.785 104 A CB -0.419 18.559 19.000 -0.037 0.000 1.020 104 A HN 0.513 nan 8.150 nan 0.000 0.489 105 P HA 0.270 nan 4.420 nan 0.000 0.268 105 P C 0.936 178.177 177.300 -0.098 0.000 1.205 105 P CA 1.385 64.426 63.100 -0.099 0.000 0.771 105 P CB 0.960 32.608 31.700 -0.087 0.000 0.858 106 G N 1.332 110.055 108.800 -0.128 0.000 2.313 106 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 106 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 106 G C 0.339 175.170 174.900 -0.114 0.000 1.023 106 G CA 0.269 45.301 45.100 -0.113 0.000 0.626 106 G HN 0.851 nan 8.290 nan 0.000 0.503 107 S N 0.301 115.940 115.700 -0.102 0.000 2.669 107 S HA 0.722 5.193 4.470 0.001 0.000 0.270 107 S C 1.568 176.117 174.600 -0.084 0.000 1.225 107 S CA -0.121 58.033 58.200 -0.077 0.000 0.991 107 S CB 1.590 64.763 63.200 -0.044 0.000 0.987 107 S HN 0.369 nan 8.310 nan 0.000 0.552 108 I N 0.796 121.360 120.570 -0.010 0.000 2.163 108 I HA -0.144 4.027 4.170 0.001 0.000 0.240 108 I C 2.940 179.118 176.117 0.102 0.000 1.081 108 I CA 1.251 62.608 61.300 0.095 0.000 1.353 108 I CB -0.349 37.753 38.000 0.171 0.000 1.054 108 I HN 0.670 nan 8.210 nan 0.000 0.407 109 R N 0.649 121.190 120.500 0.070 0.000 2.092 109 R HA -0.079 4.261 4.340 0.001 0.000 0.231 109 R C 2.403 178.700 176.300 -0.005 0.000 1.119 109 R CA 1.326 57.463 56.100 0.061 0.000 0.970 109 R CB -0.648 29.680 30.300 0.046 0.000 0.864 109 R HN 0.458 nan 8.270 nan 0.000 0.440 110 G N 0.943 109.711 108.800 -0.054 0.000 2.422 110 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 110 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 110 G C 0.836 175.637 174.900 -0.165 0.000 1.140 110 G CA 0.776 45.823 45.100 -0.089 0.000 0.775 110 G HN 0.203 nan 8.290 nan 0.000 0.545 111 D N -0.355 119.859 120.400 -0.309 0.000 2.249 111 D HA 0.067 4.708 4.640 0.001 0.000 0.205 111 D C 1.340 177.235 176.300 -0.675 0.000 0.962 111 D CA 0.541 54.188 54.000 -0.589 0.000 0.860 111 D CB 0.032 40.232 40.800 -0.999 0.000 0.955 111 D HN 0.399 nan 8.370 nan 0.000 0.505 112 F N -0.280 119.668 119.950 -0.003 0.000 2.784 112 F HA 0.353 4.880 4.527 0.001 0.000 0.323 112 F C 1.340 177.142 175.800 0.003 0.000 1.085 112 F CA -0.459 57.542 58.000 0.003 0.000 1.196 112 F CB 0.470 39.476 39.000 0.011 0.000 1.053 112 F HN -0.234 nan 8.300 nan 0.000 0.578 113 G N -0.357 108.520 108.800 0.128 0.000 2.489 113 G HA2 0.520 4.481 3.960 0.001 0.000 0.327 113 G HA3 0.520 4.481 3.960 0.001 0.000 0.327 113 G C -0.230 174.688 174.900 0.031 0.000 1.189 113 G CA -0.243 44.907 45.100 0.082 0.000 0.962 113 G HN -0.097 nan 8.290 nan 0.000 0.486 114 V N -0.369 119.554 119.914 0.015 0.000 3.309 114 V HA 0.243 4.363 4.120 0.001 0.000 0.268 114 V C -0.627 175.454 176.094 -0.022 0.000 1.631 114 V CA 0.337 62.635 62.300 -0.004 0.000 1.018 114 V CB 1.085 32.909 31.823 0.002 0.000 0.841 114 V HN 0.665 nan 8.190 nan 0.000 0.418 115 D N -1.009 119.370 120.400 -0.034 0.000 2.738 115 D HA 0.321 4.961 4.640 0.001 0.000 0.237 115 D C 0.897 177.150 176.300 -0.077 0.000 1.123 115 D CA -0.138 53.826 54.000 -0.060 0.000 0.856 115 D CB 2.780 43.532 40.800 -0.079 0.000 1.552 115 D HN -0.143 nan 8.370 nan 0.000 0.480 116 V N 2.799 122.659 119.914 -0.090 0.000 2.469 116 V HA -0.074 4.046 4.120 0.001 0.000 0.251 116 V C 2.166 178.167 176.094 -0.154 0.000 1.064 116 V CA 2.256 64.487 62.300 -0.115 0.000 1.066 116 V CB -0.362 31.378 31.823 -0.137 0.000 0.667 116 V HN 0.730 nan 8.190 nan 0.000 0.461 117 G N -0.550 108.139 108.800 -0.184 0.000 2.712 117 G HA2 -0.041 3.919 3.960 0.001 0.000 0.212 117 G HA3 -0.041 3.919 3.960 0.001 0.000 0.212 117 G C 0.935 175.596 174.900 -0.398 0.000 1.142 117 G CA -0.132 44.810 45.100 -0.263 0.000 0.789 117 G HN 0.332 nan 8.290 nan 0.000 0.535 118 R N 1.188 121.523 120.500 -0.274 0.000 2.748 118 R HA 0.153 4.493 4.340 0.001 0.000 0.283 118 R C -0.274 175.999 176.300 -0.044 0.000 1.507 118 R CA -0.437 55.520 56.100 -0.239 0.000 1.666 118 R CB 0.161 30.338 30.300 -0.206 0.000 1.237 118 R HN 0.381 nan 8.270 nan 0.000 0.633 119 N N 1.007 119.719 118.700 0.020 0.000 2.380 119 N HA 0.075 4.816 4.740 0.001 0.000 0.255 119 N C 0.787 176.371 175.510 0.124 0.000 1.158 119 N CA -0.441 52.647 53.050 0.063 0.000 0.878 119 N CB -0.146 38.362 38.487 0.036 0.000 1.138 119 N HN 0.403 nan 8.380 nan 0.000 0.509 120 I N -1.728 118.933 120.570 0.151 0.000 4.135 120 I HA -0.375 3.796 4.170 0.001 0.000 0.105 120 I C 0.312 176.519 176.117 0.149 0.000 0.503 120 I CA 1.827 63.218 61.300 0.151 0.000 1.179 120 I CB -0.905 37.179 38.000 0.140 0.000 1.044 120 I HN 0.449 nan 8.210 nan 0.000 0.188 121 I N -1.268 119.395 120.570 0.156 0.000 2.913 121 I HA 0.489 4.659 4.170 0.001 0.000 0.302 121 I C -0.716 175.508 176.117 0.180 0.000 1.246 121 I CA -0.763 60.620 61.300 0.138 0.000 1.010 121 I CB 1.977 40.040 38.000 0.105 0.000 1.259 121 I HN 0.199 nan 8.210 nan 0.000 0.434 122 H N 4.699 123.821 119.070 0.086 0.000 2.492 122 H HA 0.836 5.392 4.556 0.001 0.000 0.345 122 H C -0.844 174.515 175.328 0.052 0.000 1.136 122 H CA -0.237 55.901 56.048 0.151 0.000 1.202 122 H CB 2.039 31.951 29.762 0.250 0.000 1.524 122 H HN 0.716 nan 8.280 nan 0.000 0.506 123 G N 2.090 110.414 108.800 -0.793 0.000 2.701 123 G HA2 0.381 4.342 3.960 0.001 0.000 0.300 123 G HA3 0.381 4.342 3.960 0.001 0.000 0.300 123 G C -1.110 173.443 174.900 -0.577 0.000 1.410 123 G CA -0.861 43.877 45.100 -0.602 0.000 1.014 123 G HN 0.701 nan 8.290 nan 0.000 0.509 124 S N 0.639 116.205 115.700 -0.222 0.000 2.552 124 S HA 0.108 4.579 4.470 0.001 0.000 0.289 124 S C 0.935 175.539 174.600 0.007 0.000 1.304 124 S CA 0.278 58.501 58.200 0.037 0.000 1.063 124 S CB 1.073 64.347 63.200 0.124 0.000 0.848 124 S HN 0.793 nan 8.310 nan 0.000 0.499 125 D N 0.085 120.521 120.400 0.061 0.000 2.339 125 D HA 0.095 4.736 4.640 0.001 0.000 0.217 125 D C 0.437 176.763 176.300 0.043 0.000 1.050 125 D CA -0.068 53.963 54.000 0.052 0.000 0.856 125 D CB -0.028 40.822 40.800 0.083 0.000 0.922 125 D HN 0.414 nan 8.370 nan 0.000 0.518 126 S N -2.138 113.588 115.700 0.042 0.000 2.615 126 S HA 0.271 4.741 4.470 0.001 0.000 0.268 126 S C 0.474 175.092 174.600 0.030 0.000 1.146 126 S CA -0.478 57.742 58.200 0.032 0.000 0.818 126 S CB 1.152 64.372 63.200 0.034 0.000 1.111 126 S HN -0.202 nan 8.310 nan 0.000 0.465 127 V N 1.463 121.389 119.914 0.021 0.000 2.515 127 V HA -0.101 4.019 4.120 0.001 0.000 0.250 127 V C 2.441 178.550 176.094 0.025 0.000 1.058 127 V CA 2.482 64.793 62.300 0.019 0.000 1.064 127 V CB -1.278 30.552 31.823 0.012 0.000 0.675 127 V HN 0.898 nan 8.190 nan 0.000 0.461 128 E N 0.393 120.608 120.200 0.024 0.000 2.031 128 E HA -0.160 4.190 4.350 0.001 0.000 0.193 128 E C 2.451 179.069 176.600 0.030 0.000 0.994 128 E CA 1.705 58.118 56.400 0.022 0.000 0.800 128 E CB -0.533 29.177 29.700 0.017 0.000 0.752 128 E HN 0.472 nan 8.360 nan 0.000 0.447 129 S N 0.333 116.057 115.700 0.039 0.000 2.368 129 S HA -0.186 4.285 4.470 0.001 0.000 0.225 129 S C 2.049 176.697 174.600 0.081 0.000 1.030 129 S CA 1.024 59.257 58.200 0.054 0.000 0.999 129 S CB -0.418 62.827 63.200 0.074 0.000 0.844 129 S HN 0.417 nan 8.310 nan 0.000 0.459 130 A N 2.696 125.567 122.820 0.086 0.000 1.877 130 A HA -0.159 4.162 4.320 0.001 0.000 0.216 130 A C 1.929 179.567 177.584 0.090 0.000 1.186 130 A CA 1.654 53.759 52.037 0.112 0.000 0.620 130 A CB -0.758 18.286 19.000 0.073 0.000 0.822 130 A HN 0.448 nan 8.150 nan 0.000 0.443 131 N N -0.489 118.244 118.700 0.055 0.000 2.166 131 N HA -0.161 4.580 4.740 0.001 0.000 0.186 131 N C 1.837 177.374 175.510 0.044 0.000 1.019 131 N CA 1.420 54.496 53.050 0.043 0.000 0.856 131 N CB -0.495 38.008 38.487 0.027 0.000 0.993 131 N HN 0.633 nan 8.380 nan 0.000 0.426 132 R N 1.357 121.880 120.500 0.039 0.000 2.062 132 R HA -0.045 4.296 4.340 0.001 0.000 0.231 132 R C 1.567 177.888 176.300 0.035 0.000 1.136 132 R CA 1.314 57.430 56.100 0.027 0.000 0.948 132 R CB -0.014 30.294 30.300 0.014 0.000 0.845 132 R HN 0.281 nan 8.270 nan 0.000 0.430 133 E N 0.261 120.486 120.200 0.041 0.000 2.106 133 E HA -0.150 4.200 4.350 0.001 0.000 0.192 133 E C 2.089 178.660 176.600 -0.050 0.000 0.984 133 E CA 1.256 57.655 56.400 -0.001 0.000 0.806 133 E CB -0.068 29.629 29.700 -0.005 0.000 0.750 133 E HN 0.402 nan 8.360 nan 0.000 0.458 134 I N 1.237 121.844 120.570 0.062 0.000 2.179 134 I HA -0.275 3.896 4.170 0.001 0.000 0.242 134 I C 2.534 178.776 176.117 0.208 0.000 1.088 134 I CA 1.011 62.415 61.300 0.173 0.000 1.357 134 I CB -0.283 37.794 38.000 0.128 0.000 1.051 134 I HN 0.086 nan 8.210 nan 0.000 0.409 135 A N 0.439 123.331 122.820 0.121 0.000 1.972 135 A HA -0.177 4.144 4.320 0.001 0.000 0.219 135 A C 2.349 179.981 177.584 0.080 0.000 1.169 135 A CA 1.350 53.444 52.037 0.095 0.000 0.635 135 A CB -0.729 18.301 19.000 0.050 0.000 0.810 135 A HN 0.420 nan 8.150 nan 0.000 0.446 136 L N -2.453 118.812 121.223 0.071 0.000 2.056 136 L HA -0.155 4.186 4.340 0.001 0.000 0.207 136 L C 2.296 179.117 176.870 -0.083 0.000 1.078 136 L CA 1.322 56.149 54.840 -0.020 0.000 0.749 136 L CB -0.175 41.873 42.059 -0.019 0.000 0.901 136 L HN 0.672 nan 8.230 nan 0.000 0.433 137 W N -1.787 119.412 121.300 -0.169 0.000 2.872 137 W HA 0.148 4.808 4.660 0.001 0.000 0.266 137 W C 0.171 176.512 176.519 -0.297 0.000 1.276 137 W CA -0.451 56.748 57.345 -0.242 0.000 1.471 137 W CB 0.101 29.374 29.460 -0.312 0.000 1.071 137 W HN -0.174 nan 8.180 nan 0.000 0.619 138 F N 0.821 120.877 119.950 0.176 0.000 2.532 138 F HA 0.397 4.925 4.527 0.001 0.000 0.321 138 F C 0.445 176.279 175.800 0.057 0.000 1.089 138 F CA -1.495 56.574 58.000 0.115 0.000 0.926 138 F CB 1.323 40.393 39.000 0.116 0.000 1.168 138 F HN -0.540 nan 8.300 nan 0.000 0.459 139 K N 3.264 123.799 120.400 0.225 0.000 2.118 139 K HA 0.270 4.590 4.320 0.001 0.000 0.264 139 K C -1.922 174.761 176.600 0.138 0.000 1.000 139 K CA -1.441 54.922 56.287 0.128 0.000 0.929 139 K CB 0.819 33.366 32.500 0.079 0.000 1.021 139 K HN 0.231 nan 8.250 nan 0.000 0.463 140 P HA -0.231 nan 4.420 nan 0.000 0.219 140 P C 0.566 177.897 177.300 0.052 0.000 1.146 140 P CA 1.202 64.338 63.100 0.060 0.000 0.808 140 P CB 0.187 31.910 31.700 0.038 0.000 0.779 141 E N -0.029 120.205 120.200 0.057 0.000 2.482 141 E HA -0.121 4.230 4.350 0.001 0.000 0.196 141 E C 1.028 177.666 176.600 0.063 0.000 1.047 141 E CA 0.838 57.267 56.400 0.047 0.000 0.869 141 E CB -0.539 29.184 29.700 0.038 0.000 0.836 141 E HN 0.409 nan 8.360 nan 0.000 0.520 142 E N 0.673 120.938 120.200 0.109 0.000 2.479 142 E HA 0.204 4.555 4.350 0.001 0.000 0.193 142 E C 0.103 176.757 176.600 0.090 0.000 1.049 142 E CA -0.078 56.416 56.400 0.157 0.000 0.870 142 E CB 0.404 30.296 29.700 0.321 0.000 0.944 142 E HN 0.197 nan 8.360 nan 0.000 0.492 143 L N 1.757 122.992 121.223 0.021 0.000 2.329 143 L HA 0.360 4.701 4.340 0.001 0.000 0.279 143 L C -0.090 176.751 176.870 -0.049 0.000 1.014 143 L CA -0.797 53.999 54.840 -0.072 0.000 0.814 143 L CB 1.631 43.635 42.059 -0.092 0.000 1.257 143 L HN -0.041 nan 8.230 nan 0.000 0.424 144 L N 2.180 123.362 121.223 -0.069 0.000 2.490 144 L HA 0.057 4.398 4.340 0.001 0.000 0.274 144 L C 1.422 178.271 176.870 -0.036 0.000 1.201 144 L CA 0.066 54.880 54.840 -0.043 0.000 0.869 144 L CB 1.091 43.121 42.059 -0.049 0.000 1.123 144 L HN 0.825 nan 8.230 nan 0.000 0.484 145 T N -1.107 113.435 114.554 -0.020 0.000 2.866 145 T HA 0.040 4.390 4.350 0.001 0.000 0.250 145 T C 0.546 175.238 174.700 -0.013 0.000 1.033 145 T CA 0.014 62.105 62.100 -0.015 0.000 1.145 145 T CB 0.125 68.989 68.868 -0.007 0.000 0.866 145 T HN 0.442 nan 8.240 nan 0.000 0.434 146 E N 2.130 122.325 120.200 -0.008 0.000 2.081 146 E HA 0.542 4.892 4.350 0.001 0.000 0.281 146 E C -1.104 175.496 176.600 -0.000 0.000 0.986 146 E CA -0.378 56.020 56.400 -0.004 0.000 0.796 146 E CB 2.073 31.773 29.700 0.000 0.000 1.085 146 E HN 0.181 nan 8.360 nan 0.000 0.398 147 V N 3.423 123.339 119.914 0.004 0.000 2.472 147 V HA 0.279 4.400 4.120 0.001 0.000 0.290 147 V C -0.158 175.954 176.094 0.031 0.000 1.037 147 V CA -0.718 61.592 62.300 0.017 0.000 0.908 147 V CB 1.472 33.309 31.823 0.024 0.000 0.985 147 V HN 0.480 nan 8.190 nan 0.000 0.454 148 K N 5.554 125.979 120.400 0.043 0.000 2.575 148 K HA 0.474 4.794 4.320 0.001 0.000 0.236 148 K C -2.279 174.367 176.600 0.077 0.000 0.976 148 K CA -1.074 55.245 56.287 0.053 0.000 0.985 148 K CB 1.196 33.718 32.500 0.037 0.000 1.198 148 K HN 0.515 nan 8.250 nan 0.000 0.464 149 P HA 0.072 nan 4.420 nan 0.000 0.289 149 P C -0.646 176.713 177.300 0.098 0.000 1.299 149 P CA -0.638 62.547 63.100 0.142 0.000 0.766 149 P CB 0.599 32.460 31.700 0.267 0.000 1.226 150 N N 1.358 120.096 118.700 0.063 0.000 2.468 150 N HA 0.005 4.746 4.740 0.001 0.000 0.265 150 N C -1.286 174.243 175.510 0.033 0.000 1.199 150 N CA -1.082 51.983 53.050 0.025 0.000 0.928 150 N CB 0.695 39.172 38.487 -0.016 0.000 1.059 150 N HN 0.202 nan 8.380 nan 0.000 0.467 151 P HA -0.070 nan 4.420 nan 0.000 0.228 151 P C 0.146 177.461 177.300 0.024 0.000 1.151 151 P CA 0.919 64.049 63.100 0.049 0.000 0.770 151 P CB 0.384 32.106 31.700 0.037 0.000 0.786 152 N N -0.515 118.177 118.700 -0.012 0.000 2.398 152 N HA 0.108 4.848 4.740 0.001 0.000 0.188 152 N C 1.604 177.058 175.510 -0.093 0.000 1.122 152 N CA 0.204 53.232 53.050 -0.038 0.000 0.866 152 N CB 0.110 38.573 38.487 -0.040 0.000 0.970 152 N HN 0.290 nan 8.380 nan 0.000 0.462 153 L N -0.629 120.506 121.223 -0.147 0.000 2.249 153 L HA 0.083 4.424 4.340 0.001 0.000 0.207 153 L C -0.187 176.365 176.870 -0.530 0.000 1.090 153 L CA 0.762 55.375 54.840 -0.377 0.000 0.802 153 L CB 0.082 41.815 42.059 -0.544 0.000 0.947 153 L HN 0.019 nan 8.230 nan 0.000 0.453 154 Y N -0.487 119.814 120.300 0.000 0.000 2.446 154 Y HA 0.343 4.894 4.550 0.001 0.000 0.345 154 Y C 0.277 176.181 175.900 0.006 0.000 0.984 154 Y CA -1.261 56.843 58.100 0.007 0.000 1.058 154 Y CB 1.304 39.775 38.460 0.018 0.000 1.220 154 Y HN -0.103 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.308 120.200 0.181 0.000 2.725 155 E HA 0.000 4.351 4.350 0.001 0.000 0.291 155 E CA 0.000 56.461 56.400 0.101 0.000 0.976 155 E CB 0.000 29.743 29.700 0.072 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440