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 3kir_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 K N 2.046 122.456 120.400 0.016 0.000 2.382 2 K HA 0.643 4.963 4.320 -0.000 0.000 0.275 2 K C 0.054 176.659 176.600 0.008 0.000 1.009 2 K CA -0.114 56.181 56.287 0.013 0.000 0.970 2 K CB 1.050 33.556 32.500 0.009 0.000 0.934 2 K HN 0.527 nan 8.250 nan 0.000 0.479 3 V N -0.562 119.356 119.914 0.006 0.000 3.048 3 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 3 V C -0.359 175.731 176.094 -0.006 0.000 1.214 3 V CA -1.174 61.123 62.300 -0.005 0.000 0.984 3 V CB 1.617 33.431 31.823 -0.014 0.000 1.054 3 V HN 0.594 nan 8.190 nan 0.000 0.430 4 I N 3.648 124.211 120.570 -0.012 0.000 2.385 4 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 4 I C 0.322 176.428 176.117 -0.019 0.000 0.988 4 I CA -0.351 60.942 61.300 -0.012 0.000 1.265 4 I CB 1.492 39.485 38.000 -0.012 0.000 1.388 4 I HN 0.568 nan 8.210 nan 0.000 0.480 5 L N 5.871 127.086 121.223 -0.014 0.000 2.777 5 L HA 0.481 4.821 4.340 -0.000 0.000 0.195 5 L C 0.452 177.309 176.870 -0.022 0.000 1.190 5 L CA -0.212 54.617 54.840 -0.018 0.000 0.933 5 L CB 0.374 42.429 42.059 -0.006 0.000 1.758 5 L HN 0.591 nan 8.230 nan 0.000 0.515 6 L N -2.075 119.136 121.223 -0.021 0.000 3.438 6 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 6 L C -0.780 176.081 176.870 -0.016 0.000 1.602 6 L CA -0.786 54.041 54.840 -0.022 0.000 1.678 6 L CB 0.182 42.221 42.059 -0.034 0.000 1.674 6 L HN 0.238 nan 8.230 nan 0.000 0.548 7 E N 3.894 124.083 120.200 -0.019 0.000 2.603 7 E HA 0.032 4.382 4.350 -0.000 0.000 0.242 7 E C -2.247 174.356 176.600 0.004 0.000 1.083 7 E CA -0.831 55.564 56.400 -0.008 0.000 0.950 7 E CB -0.221 29.472 29.700 -0.011 0.000 0.952 7 E HN 0.058 nan 8.360 nan 0.000 0.498 8 P HA -0.075 nan 4.420 nan 0.000 0.269 8 P C -0.721 176.598 177.300 0.030 0.000 1.211 8 P CA 0.181 63.291 63.100 0.017 0.000 0.781 8 P CB 0.746 32.453 31.700 0.012 0.000 0.877 9 L N -0.700 120.548 121.223 0.042 0.000 2.218 9 L HA 0.545 4.885 4.340 -0.000 0.000 0.243 9 L C 0.380 177.280 176.870 0.051 0.000 1.132 9 L CA -0.953 53.922 54.840 0.059 0.000 1.052 9 L CB -0.124 41.992 42.059 0.095 0.000 1.599 9 L HN 0.246 nan 8.230 nan 0.000 0.468 10 E N 0.457 120.691 120.200 0.057 0.000 2.266 10 E HA 0.189 4.539 4.350 -0.000 0.000 0.277 10 E C -0.163 176.462 176.600 0.042 0.000 1.018 10 E CA -0.009 56.415 56.400 0.040 0.000 0.840 10 E CB 1.014 30.733 29.700 0.031 0.000 1.082 10 E HN 0.600 nan 8.360 nan 0.000 0.395 11 N N 1.490 120.208 118.700 0.029 0.000 2.857 11 N HA -0.260 4.480 4.740 -0.000 0.000 0.242 11 N C -0.955 174.577 175.510 0.036 0.000 0.983 11 N CA 1.814 54.880 53.050 0.026 0.000 0.934 11 N CB -1.184 37.315 38.487 0.019 0.000 1.115 11 N HN 0.468 nan 8.380 nan 0.000 0.593 12 L N -5.440 115.810 121.223 0.046 0.000 2.849 12 L HA 0.787 5.127 4.340 -0.000 0.000 0.256 12 L C 0.120 177.018 176.870 0.047 0.000 0.951 12 L CA -0.420 54.450 54.840 0.051 0.000 1.003 12 L CB 1.592 43.697 42.059 0.077 0.000 1.408 12 L HN -0.009 nan 8.230 nan 0.000 0.463 13 G N 0.129 108.948 108.800 0.032 0.000 2.731 13 G HA2 0.602 4.562 3.960 -0.000 0.000 0.309 13 G HA3 0.602 4.562 3.960 -0.000 0.000 0.309 13 G C -1.577 173.332 174.900 0.015 0.000 1.273 13 G CA -0.381 44.734 45.100 0.025 0.000 0.798 13 G HN 0.631 nan 8.290 nan 0.000 0.509 14 D N -0.065 120.341 120.400 0.010 0.000 5.148 14 D HA -0.128 4.512 4.640 -0.000 0.000 0.234 14 D C 1.020 177.321 176.300 0.001 0.000 1.348 14 D CA 0.960 54.963 54.000 0.004 0.000 1.228 14 D CB -0.974 39.828 40.800 0.004 0.000 0.664 14 D HN 1.328 nan 8.370 nan 0.000 0.328 15 V N 0.813 120.725 119.914 -0.002 0.000 3.378 15 V HA 0.220 4.340 4.120 -0.000 0.000 0.289 15 V C 1.944 178.034 176.094 -0.006 0.000 1.269 15 V CA 1.058 63.354 62.300 -0.006 0.000 1.372 15 V CB 0.284 32.102 31.823 -0.009 0.000 1.017 15 V HN 1.472 nan 8.190 nan 0.000 0.518 16 G N 0.787 109.582 108.800 -0.008 0.000 2.256 16 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.279 16 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.279 16 G C 0.395 175.293 174.900 -0.004 0.000 0.998 16 G CA 1.167 46.263 45.100 -0.007 0.000 0.720 16 G HN 1.444 nan 8.290 nan 0.000 0.521 17 Q N -0.101 119.698 119.800 -0.002 0.000 2.256 17 Q HA 0.514 4.854 4.340 -0.000 0.000 0.254 17 Q C 0.036 176.038 176.000 0.003 0.000 0.916 17 Q CA -0.666 55.138 55.803 0.002 0.000 0.932 17 Q CB 1.268 30.009 28.738 0.005 0.000 1.207 17 Q HN 0.112 nan 8.270 nan 0.000 0.426 18 V N 4.403 124.319 119.914 0.004 0.000 2.583 18 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 18 V C -0.302 175.799 176.094 0.011 0.000 1.051 18 V CA -0.166 62.138 62.300 0.006 0.000 1.010 18 V CB 1.415 33.240 31.823 0.004 0.000 0.988 18 V HN 0.605 nan 8.190 nan 0.000 0.478 19 V N 5.034 124.957 119.914 0.015 0.000 2.789 19 V HA 0.465 4.585 4.120 -0.000 0.000 0.300 19 V C -1.348 174.763 176.094 0.029 0.000 1.184 19 V CA -0.791 61.523 62.300 0.024 0.000 0.930 19 V CB 2.368 34.210 31.823 0.032 0.000 1.041 19 V HN 1.072 nan 8.190 nan 0.000 0.430 20 D N 5.806 126.224 120.400 0.030 0.000 2.256 20 D HA 0.621 5.261 4.640 -0.000 0.000 0.250 20 D C 0.066 176.398 176.300 0.053 0.000 1.093 20 D CA -0.149 53.871 54.000 0.035 0.000 0.882 20 D CB 2.049 42.865 40.800 0.026 0.000 1.185 20 D HN 0.779 nan 8.370 nan 0.000 0.437 21 V N -1.035 118.919 119.914 0.068 0.000 3.119 21 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 21 V C -0.346 175.804 176.094 0.094 0.000 1.259 21 V CA -1.447 60.918 62.300 0.107 0.000 1.067 21 V CB 1.250 33.186 31.823 0.188 0.000 1.123 21 V HN 0.499 nan 8.190 nan 0.000 0.463 22 K N 1.246 121.715 120.400 0.115 0.000 2.322 22 K HA 0.344 4.664 4.320 -0.000 0.000 0.283 22 K C -1.951 174.714 176.600 0.109 0.000 1.042 22 K CA -1.293 55.046 56.287 0.087 0.000 0.958 22 K CB 1.364 33.901 32.500 0.061 0.000 0.984 22 K HN 0.454 nan 8.250 nan 0.000 0.473 23 P HA -0.271 nan 4.420 nan 0.000 0.217 23 P C 1.275 178.625 177.300 0.084 0.000 1.158 23 P CA 1.563 64.701 63.100 0.063 0.000 0.887 23 P CB 0.121 31.846 31.700 0.042 0.000 0.792 24 G N -1.651 107.202 108.800 0.089 0.000 2.529 24 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 24 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 24 G C 1.578 176.585 174.900 0.178 0.000 1.177 24 G CA 0.957 46.118 45.100 0.103 0.000 0.773 24 G HN 0.301 nan 8.290 nan 0.000 0.573 25 Y N 1.521 121.840 120.300 0.031 0.000 2.114 25 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 25 Y C 3.134 179.098 175.900 0.107 0.000 1.143 25 Y CA 1.267 59.400 58.100 0.054 0.000 1.135 25 Y CB -0.089 38.387 38.460 0.027 0.000 0.980 25 Y HN 0.299 nan 8.280 nan 0.000 0.499 26 A N 0.601 123.462 122.820 0.069 0.000 1.858 26 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 26 A C 2.259 179.834 177.584 -0.016 0.000 1.190 26 A CA 1.855 53.864 52.037 -0.046 0.000 0.617 26 A CB -0.898 18.099 19.000 -0.005 0.000 0.827 26 A HN 0.512 nan 8.150 nan 0.000 0.443 27 R N -0.675 119.843 120.500 0.029 0.000 2.083 27 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 27 R C 0.870 177.192 176.300 0.037 0.000 1.137 27 R CA 1.689 57.806 56.100 0.027 0.000 0.951 27 R CB -0.172 30.150 30.300 0.037 0.000 0.851 27 R HN 0.512 nan 8.270 nan 0.000 0.434 28 N N -1.350 117.398 118.700 0.081 0.000 2.230 28 N HA -0.029 4.711 4.740 -0.000 0.000 0.202 28 N C 0.055 175.668 175.510 0.171 0.000 1.119 28 N CA 0.313 53.425 53.050 0.103 0.000 0.851 28 N CB 0.859 39.412 38.487 0.109 0.000 0.990 28 N HN 0.269 nan 8.380 nan 0.000 0.497 29 Y N 0.165 120.449 120.300 -0.026 0.000 3.312 29 Y HA 0.261 4.811 4.550 -0.000 0.000 0.180 29 Y C 1.801 177.615 175.900 -0.144 0.000 0.891 29 Y CA -0.020 58.048 58.100 -0.052 0.000 1.762 29 Y CB -0.347 38.114 38.460 0.002 0.000 1.441 29 Y HN -0.258 nan 8.280 nan 0.000 0.362 30 L N 0.489 121.581 121.223 -0.218 0.000 1.944 30 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 30 L C 2.271 179.007 176.870 -0.223 0.000 1.075 30 L CA 2.087 56.743 54.840 -0.307 0.000 0.767 30 L CB -1.125 40.758 42.059 -0.294 0.000 0.890 30 L HN 0.306 nan 8.230 nan 0.000 0.434 31 L N -0.489 120.650 121.223 -0.140 0.000 2.013 31 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 31 L C -0.078 176.731 176.870 -0.101 0.000 1.073 31 L CA 1.919 56.699 54.840 -0.100 0.000 0.753 31 L CB -1.639 40.384 42.059 -0.060 0.000 0.890 31 L HN 0.213 nan 8.230 nan 0.000 0.432 32 P HA -0.127 nan 4.420 nan 0.000 0.217 32 P C 0.984 178.210 177.300 -0.123 0.000 1.150 32 P CA 1.287 64.335 63.100 -0.087 0.000 0.832 32 P CB 0.026 31.691 31.700 -0.059 0.000 0.787 33 R N -1.074 119.302 120.500 -0.206 0.000 2.335 33 R HA 0.271 4.611 4.340 -0.000 0.000 0.223 33 R C 0.938 177.129 176.300 -0.183 0.000 0.940 33 R CA 0.460 56.421 56.100 -0.232 0.000 1.086 33 R CB -0.616 29.432 30.300 -0.419 0.000 1.073 33 R HN 0.100 nan 8.270 nan 0.000 0.504 34 G N 1.421 110.135 108.800 -0.143 0.000 2.283 34 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 34 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 34 G C 0.451 175.284 174.900 -0.111 0.000 1.029 34 G CA 0.155 45.191 45.100 -0.107 0.000 0.840 34 G HN 0.366 nan 8.290 nan 0.000 0.505 35 L N -1.183 119.952 121.223 -0.147 0.000 2.640 35 L HA 0.614 4.954 4.340 -0.000 0.000 0.230 35 L C 1.177 177.988 176.870 -0.097 0.000 1.123 35 L CA 0.636 55.401 54.840 -0.126 0.000 0.900 35 L CB -0.273 41.684 42.059 -0.169 0.000 1.146 35 L HN 0.760 nan 8.230 nan 0.000 0.484 36 A N -0.887 121.877 122.820 -0.093 0.000 2.456 36 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 36 A C -1.549 175.998 177.584 -0.061 0.000 1.057 36 A CA -0.430 51.565 52.037 -0.070 0.000 0.623 36 A CB 1.183 20.137 19.000 -0.077 0.000 1.338 36 A HN -0.230 nan 8.150 nan 0.000 0.464 37 V N -0.175 119.713 119.914 -0.045 0.000 3.159 37 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 37 V C -0.613 175.465 176.094 -0.027 0.000 1.190 37 V CA -0.682 61.596 62.300 -0.035 0.000 1.037 37 V CB 2.096 33.902 31.823 -0.028 0.000 1.060 37 V HN 0.848 nan 8.190 nan 0.000 0.437 38 L N 2.220 123.431 121.223 -0.021 0.000 2.410 38 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 38 L C 0.960 177.824 176.870 -0.010 0.000 1.144 38 L CA -0.022 54.810 54.840 -0.013 0.000 0.863 38 L CB 1.109 43.162 42.059 -0.010 0.000 1.140 38 L HN 0.853 nan 8.230 nan 0.000 0.463 39 A N 2.864 125.680 122.820 -0.006 0.000 3.048 39 A HA 0.222 4.542 4.320 -0.000 0.000 0.264 39 A C 0.625 178.208 177.584 -0.002 0.000 1.796 39 A CA -0.348 51.687 52.037 -0.003 0.000 1.445 39 A CB -1.058 17.942 19.000 -0.000 0.000 1.074 39 A HN 0.702 nan 8.150 nan 0.000 0.621 40 T N -2.257 112.295 114.554 -0.004 0.000 2.837 40 T HA 0.353 4.703 4.350 -0.000 0.000 0.285 40 T C 0.756 175.455 174.700 -0.003 0.000 0.984 40 T CA -0.457 61.641 62.100 -0.003 0.000 1.049 40 T CB 1.216 70.082 68.868 -0.004 0.000 0.947 40 T HN 0.560 nan 8.240 nan 0.000 0.472 41 E N 1.448 121.647 120.200 -0.002 0.000 2.164 41 E HA -0.255 4.095 4.350 -0.000 0.000 0.206 41 E C 2.084 178.683 176.600 -0.002 0.000 1.032 41 E CA 1.649 58.048 56.400 -0.001 0.000 0.832 41 E CB -0.217 29.482 29.700 -0.001 0.000 0.742 41 E HN 0.742 nan 8.360 nan 0.000 0.460 42 S N 0.575 116.273 115.700 -0.003 0.000 2.378 42 S HA -0.208 4.262 4.470 -0.000 0.000 0.221 42 S C 1.738 176.335 174.600 -0.005 0.000 1.037 42 S CA 1.652 59.850 58.200 -0.004 0.000 1.069 42 S CB -0.221 62.977 63.200 -0.004 0.000 1.006 42 S HN 0.238 nan 8.310 nan 0.000 0.423 43 N N 1.180 119.876 118.700 -0.006 0.000 2.084 43 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 43 N C 1.753 177.260 175.510 -0.006 0.000 1.030 43 N CA 1.061 54.107 53.050 -0.007 0.000 0.849 43 N CB -0.942 37.539 38.487 -0.009 0.000 1.012 43 N HN 0.271 nan 8.380 nan 0.000 0.423 44 L N 2.268 123.488 121.223 -0.005 0.000 1.991 44 L HA -0.257 4.083 4.340 -0.000 0.000 0.221 44 L C 2.348 179.216 176.870 -0.003 0.000 1.079 44 L CA 1.941 56.779 54.840 -0.004 0.000 0.778 44 L CB -0.645 41.413 42.059 -0.002 0.000 0.893 44 L HN 0.335 nan 8.230 nan 0.000 0.437 45 K N -1.364 119.035 120.400 -0.003 0.000 2.211 45 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 45 K C 1.768 178.366 176.600 -0.003 0.000 1.050 45 K CA 1.201 57.487 56.287 -0.003 0.000 0.945 45 K CB -0.515 31.984 32.500 -0.002 0.000 0.732 45 K HN 0.268 nan 8.250 nan 0.000 0.451 46 A N 1.400 124.218 122.820 -0.004 0.000 2.119 46 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 46 A C 2.017 179.598 177.584 -0.005 0.000 1.153 46 A CA 0.738 52.772 52.037 -0.005 0.000 0.692 46 A CB -0.387 18.610 19.000 -0.006 0.000 0.799 46 A HN 0.394 nan 8.150 nan 0.000 0.458 47 L N -0.230 120.990 121.223 -0.005 0.000 2.034 47 L HA 0.009 4.349 4.340 -0.000 0.000 0.203 47 L C 2.179 179.046 176.870 -0.005 0.000 1.074 47 L CA 2.433 57.270 54.840 -0.006 0.000 0.748 47 L CB -0.635 41.421 42.059 -0.006 0.000 0.905 47 L HN 0.485 nan 8.230 nan 0.000 0.439 48 E N -0.313 119.885 120.200 -0.004 0.000 2.219 48 E HA -0.286 4.064 4.350 -0.000 0.000 0.198 48 E C 1.947 178.546 176.600 -0.003 0.000 0.998 48 E CA 1.127 57.526 56.400 -0.003 0.000 0.818 48 E CB -0.139 29.559 29.700 -0.002 0.000 0.741 48 E HN 0.667 nan 8.360 nan 0.000 0.477 49 A N 1.125 123.943 122.820 -0.003 0.000 1.877 49 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 49 A C 2.197 179.779 177.584 -0.003 0.000 1.186 49 A CA 1.531 53.566 52.037 -0.003 0.000 0.620 49 A CB -0.413 18.585 19.000 -0.003 0.000 0.822 49 A HN 0.201 nan 8.150 nan 0.000 0.443 50 R N -0.731 119.767 120.500 -0.004 0.000 2.319 50 R HA 0.140 4.480 4.340 -0.000 0.000 0.204 50 R C 1.023 177.320 176.300 -0.005 0.000 0.954 50 R CA 0.132 56.229 56.100 -0.005 0.000 1.066 50 R CB -0.074 30.223 30.300 -0.006 0.000 0.991 50 R HN 0.431 nan 8.270 nan 0.000 0.486 51 I N -0.010 120.558 120.570 -0.004 0.000 2.729 51 I HA -0.026 4.144 4.170 -0.000 0.000 0.256 51 I C 1.483 177.598 176.117 -0.003 0.000 1.115 51 I CA 0.958 62.256 61.300 -0.004 0.000 1.446 51 I CB -0.335 37.663 38.000 -0.003 0.000 1.176 51 I HN 0.120 nan 8.210 nan 0.000 0.446 52 R N 0.733 121.231 120.500 -0.002 0.000 2.319 52 R HA 0.183 4.523 4.340 -0.000 0.000 0.204 52 R C 1.225 177.524 176.300 -0.001 0.000 0.954 52 R CA 0.481 56.580 56.100 -0.001 0.000 1.066 52 R CB 0.102 30.401 30.300 -0.001 0.000 0.991 52 R HN 0.207 nan 8.270 nan 0.000 0.486 53 A N -0.022 122.798 122.820 -0.001 0.000 2.508 53 A HA 0.067 4.387 4.320 -0.000 0.000 0.257 53 A C 1.392 178.975 177.584 -0.001 0.000 1.226 53 A CA -0.160 51.877 52.037 -0.001 0.000 0.947 53 A CB 0.438 19.437 19.000 -0.002 0.000 1.079 53 A HN 0.237 nan 8.150 nan 0.000 0.531 54 Q N -1.734 118.065 119.800 -0.002 0.000 2.210 54 Q HA 0.359 4.699 4.340 -0.000 0.000 0.252 54 Q C 1.498 177.497 176.000 -0.002 0.000 0.811 54 Q CA 0.849 56.650 55.803 -0.003 0.000 0.953 54 Q CB 0.417 29.151 28.738 -0.006 0.000 1.136 54 Q HN 0.483 nan 8.270 nan 0.000 0.491 55 A N 1.062 123.881 122.820 -0.001 0.000 1.887 55 A HA 0.074 4.394 4.320 -0.000 0.000 0.210 55 A C 1.632 179.219 177.584 0.004 0.000 1.221 55 A CA 0.620 52.657 52.037 0.000 0.000 0.635 55 A CB -0.105 18.895 19.000 -0.000 0.000 0.881 55 A HN 0.124 nan 8.150 nan 0.000 0.456 56 K N -0.132 120.270 120.400 0.003 0.000 2.665 56 K HA 0.133 4.453 4.320 -0.000 0.000 0.214 56 K C 1.291 177.894 176.600 0.005 0.000 1.032 56 K CA 0.187 56.477 56.287 0.004 0.000 1.198 56 K CB -0.112 32.389 32.500 0.003 0.000 0.941 56 K HN 0.448 nan 8.250 nan 0.000 0.491 57 R N -0.410 120.093 120.500 0.006 0.000 2.573 57 R HA 0.127 4.467 4.340 -0.000 0.000 0.224 57 R C 1.307 177.613 176.300 0.011 0.000 0.904 57 R CA 0.053 56.157 56.100 0.007 0.000 0.995 57 R CB 0.163 30.466 30.300 0.004 0.000 1.430 57 R HN 0.331 nan 8.270 nan 0.000 0.631 58 L N 0.765 121.996 121.223 0.013 0.000 2.567 58 L HA 0.396 4.736 4.340 -0.000 0.000 0.225 58 L C 1.040 177.928 176.870 0.030 0.000 1.119 58 L CA 0.564 55.418 54.840 0.023 0.000 0.871 58 L CB 0.402 42.469 42.059 0.014 0.000 1.036 58 L HN 0.207 nan 8.230 nan 0.000 0.459 59 A N -0.848 121.984 122.820 0.019 0.000 2.532 59 A HA 0.107 4.427 4.320 -0.000 0.000 0.273 59 A C 1.385 178.976 177.584 0.011 0.000 1.342 59 A CA 0.006 52.053 52.037 0.017 0.000 0.929 59 A CB -0.156 18.851 19.000 0.011 0.000 1.051 59 A HN 0.533 nan 8.150 nan 0.000 0.521 60 E N -1.350 118.858 120.200 0.012 0.000 2.568 60 E HA 0.128 4.478 4.350 -0.000 0.000 0.220 60 E C 1.042 177.647 176.600 0.007 0.000 0.869 60 E CA -0.138 56.267 56.400 0.008 0.000 1.268 60 E CB 0.400 30.104 29.700 0.008 0.000 1.252 60 E HN 0.256 nan 8.360 nan 0.000 0.606 61 R N 0.494 121.003 120.500 0.015 0.000 2.432 61 R HA 0.223 4.563 4.340 -0.000 0.000 0.260 61 R C 0.790 177.093 176.300 0.004 0.000 0.935 61 R CA 0.218 56.327 56.100 0.015 0.000 1.080 61 R CB 0.587 30.907 30.300 0.034 0.000 1.155 61 R HN -0.062 nan 8.270 nan 0.000 0.531 62 K N -0.705 119.697 120.400 0.002 0.000 2.684 62 K HA 0.272 4.592 4.320 -0.000 0.000 0.189 62 K C 0.242 176.829 176.600 -0.022 0.000 1.154 62 K CA 0.240 56.511 56.287 -0.027 0.000 1.109 62 K CB 0.867 33.405 32.500 0.063 0.000 0.826 62 K HN -0.004 nan 8.250 nan 0.000 0.501 63 A N -0.029 122.782 122.820 -0.015 0.000 2.141 63 A HA 0.095 4.415 4.320 -0.000 0.000 0.201 63 A C 1.503 179.079 177.584 -0.012 0.000 1.344 63 A CA 0.164 52.195 52.037 -0.010 0.000 0.971 63 A CB 0.198 19.197 19.000 -0.001 0.000 1.035 63 A HN 0.257 nan 8.150 nan 0.000 0.480 64 E N 0.419 120.610 120.200 -0.014 0.000 2.166 64 E HA 0.246 4.596 4.350 -0.000 0.000 0.192 64 E C 1.693 178.284 176.600 -0.015 0.000 0.967 64 E CA 1.121 57.516 56.400 -0.009 0.000 0.840 64 E CB -0.202 29.496 29.700 -0.003 0.000 0.795 64 E HN 0.353 nan 8.360 nan 0.000 0.470 65 A N 0.805 123.602 122.820 -0.039 0.000 2.248 65 A HA -0.065 4.255 4.320 -0.000 0.000 0.210 65 A C 1.432 178.981 177.584 -0.060 0.000 1.174 65 A CA 1.003 53.000 52.037 -0.066 0.000 0.750 65 A CB -0.337 18.571 19.000 -0.153 0.000 0.780 65 A HN 0.155 nan 8.150 nan 0.000 0.478 66 E N -0.459 119.716 120.200 -0.040 0.000 2.472 66 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 66 E C 1.827 178.423 176.600 -0.006 0.000 1.033 66 E CA 0.111 56.495 56.400 -0.028 0.000 0.886 66 E CB -0.027 29.656 29.700 -0.027 0.000 0.944 66 E HN 0.634 nan 8.360 nan 0.000 0.492 67 R N 0.324 120.825 120.500 0.000 0.000 2.080 67 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 67 R C 2.393 178.704 176.300 0.019 0.000 1.107 67 R CA 0.356 56.460 56.100 0.007 0.000 0.980 67 R CB -0.324 29.980 30.300 0.007 0.000 0.879 67 R HN 0.079 nan 8.270 nan 0.000 0.439 68 L N 2.019 123.263 121.223 0.035 0.000 2.450 68 L HA -0.225 4.115 4.340 -0.000 0.000 0.225 68 L C 2.329 179.245 176.870 0.077 0.000 1.145 68 L CA 1.389 56.272 54.840 0.072 0.000 0.801 68 L CB -0.135 42.001 42.059 0.129 0.000 0.924 68 L HN 0.107 nan 8.230 nan 0.000 0.447 69 K N 0.330 120.758 120.400 0.047 0.000 2.021 69 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 69 K C 0.550 177.168 176.600 0.030 0.000 1.047 69 K CA 1.122 57.434 56.287 0.042 0.000 0.943 69 K CB -0.088 32.422 32.500 0.017 0.000 0.725 69 K HN 0.337 nan 8.250 nan 0.000 0.439 70 E N 0.769 120.980 120.200 0.017 0.000 2.028 70 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 70 E C 0.013 176.616 176.600 0.004 0.000 1.171 70 E CA -0.029 56.377 56.400 0.009 0.000 1.186 70 E CB 0.379 30.081 29.700 0.003 0.000 1.256 70 E HN 0.405 nan 8.360 nan 0.000 0.474 71 I N 0.043 120.617 120.570 0.007 0.000 0.000 71 I HA -0.148 4.022 4.170 -0.000 0.000 0.000 71 I C -0.326 175.792 176.117 0.000 0.000 0.000 71 I CA 0.266 61.562 61.300 -0.007 0.000 0.000 71 I CB 0.440 38.435 38.000 -0.008 0.000 0.000 71 I HN 0.189 nan 8.210 nan 0.000 0.000 72 L N -0.415 120.822 121.223 0.022 0.000 3.141 72 L HA 0.499 4.839 4.340 -0.000 0.000 0.267 72 L C 0.885 177.769 176.870 0.025 0.000 1.281 72 L CA 0.367 55.224 54.840 0.027 0.000 1.037 72 L CB -0.258 41.817 42.059 0.026 0.000 1.407 72 L HN 0.339 nan 8.230 nan 0.000 0.566 73 E N -0.179 120.037 120.200 0.027 0.000 2.367 73 E HA 0.030 4.380 4.350 -0.000 0.000 0.204 73 E C 0.944 177.557 176.600 0.021 0.000 0.840 73 E CA 0.600 57.017 56.400 0.028 0.000 1.051 73 E CB -0.133 29.589 29.700 0.036 0.000 1.051 73 E HN 0.665 nan 8.360 nan 0.000 0.509 74 N N 1.315 120.026 118.700 0.017 0.000 2.244 74 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 74 N C 0.595 176.114 175.510 0.015 0.000 1.047 74 N CA 0.110 53.168 53.050 0.013 0.000 0.870 74 N CB -0.262 38.230 38.487 0.007 0.000 1.041 74 N HN -0.063 nan 8.380 nan 0.000 0.448 75 L N 2.322 123.554 121.223 0.014 0.000 2.544 75 L HA 0.150 4.490 4.340 -0.000 0.000 0.240 75 L C 1.018 177.920 176.870 0.054 0.000 1.421 75 L CA 0.311 55.166 54.840 0.026 0.000 1.206 75 L CB -0.885 41.173 42.059 -0.000 0.000 1.463 75 L HN 0.284 nan 8.230 nan 0.000 0.437 76 T N 0.141 114.718 114.554 0.038 0.000 2.895 76 T HA 0.099 4.449 4.350 -0.000 0.000 0.386 76 T C 0.332 175.049 174.700 0.028 0.000 1.112 76 T CA -0.400 61.718 62.100 0.030 0.000 1.070 76 T CB 0.287 69.165 68.868 0.015 0.000 1.319 76 T HN 0.371 nan 8.240 nan 0.000 0.519 77 L N 1.102 122.326 121.223 0.003 0.000 2.410 77 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 77 L C -0.611 176.246 176.870 -0.022 0.000 1.152 77 L CA 0.027 54.857 54.840 -0.017 0.000 0.855 77 L CB 0.739 42.783 42.059 -0.024 0.000 1.129 77 L HN 0.585 nan 8.230 nan 0.000 0.463 78 T N 6.694 121.224 114.554 -0.039 0.000 3.226 78 T HA 0.406 4.756 4.350 -0.000 0.000 0.378 78 T C -0.270 174.398 174.700 -0.052 0.000 1.380 78 T CA -0.325 61.751 62.100 -0.041 0.000 1.396 78 T CB 0.126 68.970 68.868 -0.040 0.000 1.044 78 T HN 0.280 nan 8.240 nan 0.000 0.586 79 I N 5.654 126.198 120.570 -0.044 0.000 2.304 79 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 79 I C -1.947 174.145 176.117 -0.041 0.000 1.018 79 I CA -3.104 58.170 61.300 -0.043 0.000 1.260 79 I CB 1.398 39.379 38.000 -0.033 0.000 1.390 79 I HN 0.231 nan 8.210 nan 0.000 0.475 80 P HA 0.140 nan 4.420 nan 0.000 0.225 80 P C -0.029 177.249 177.300 -0.037 0.000 1.830 80 P CA 0.055 63.130 63.100 -0.041 0.000 1.051 80 P CB 1.121 32.797 31.700 -0.040 0.000 1.929 81 V N 3.590 123.481 119.914 -0.039 0.000 3.556 81 V HA 0.371 4.491 4.120 -0.000 0.000 0.292 81 V C 0.365 176.430 176.094 -0.049 0.000 1.030 81 V CA -0.809 61.472 62.300 -0.032 0.000 1.009 81 V CB 1.087 32.896 31.823 -0.022 0.000 1.242 81 V HN 0.286 nan 8.190 nan 0.000 0.431 82 R N 0.859 121.335 120.500 -0.040 0.000 2.439 82 R HA 0.749 5.089 4.340 -0.000 0.000 0.310 82 R C -0.480 175.734 176.300 -0.143 0.000 0.955 82 R CA 0.444 56.500 56.100 -0.074 0.000 0.853 82 R CB 1.540 31.838 30.300 -0.004 0.000 1.171 82 R HN 1.046 nan 8.270 nan 0.000 0.449 83 A N 1.268 123.813 122.820 -0.459 0.000 5.608 83 A HA 0.616 4.936 4.320 -0.000 0.000 0.181 83 A C -0.969 175.980 177.584 -1.057 0.000 0.917 83 A CA -0.153 51.224 52.037 -1.100 0.000 0.823 83 A CB 0.025 18.862 19.000 -0.272 0.000 2.109 83 A HN 0.937 nan 8.150 nan 0.000 1.042 84 G N -1.234 107.208 108.800 -0.597 0.000 2.459 84 G HA2 0.514 4.474 3.960 -0.000 0.000 0.273 84 G HA3 0.514 4.474 3.960 -0.000 0.000 0.273 84 G C -0.494 174.361 174.900 -0.075 0.000 1.070 84 G CA 1.150 46.081 45.100 -0.282 0.000 1.287 84 G HN 1.499 nan 8.290 nan 0.000 0.642 85 E N -0.747 119.468 120.200 0.026 0.000 2.317 85 E HA 0.078 4.428 4.350 -0.000 0.000 0.291 85 E C 0.587 177.228 176.600 0.068 0.000 1.067 85 E CA 0.904 57.351 56.400 0.078 0.000 2.215 85 E CB -0.465 29.334 29.700 0.163 0.000 2.290 85 E HN 0.627 nan 8.360 nan 0.000 1.171 86 T N 0.147 114.763 114.554 0.103 0.000 3.684 86 T HA 0.306 4.656 4.350 -0.000 0.000 0.317 86 T C -1.158 173.595 174.700 0.088 0.000 0.922 86 T CA 0.318 62.461 62.100 0.073 0.000 0.999 86 T CB 0.014 68.913 68.868 0.052 0.000 1.204 86 T HN 0.058 nan 8.240 nan 0.000 0.534 87 K N 2.135 122.614 120.400 0.132 0.000 2.530 87 K HA 0.238 4.558 4.320 -0.000 0.000 0.328 87 K C -0.477 176.249 176.600 0.211 0.000 1.266 87 K CA -0.488 55.873 56.287 0.124 0.000 1.084 87 K CB 0.427 32.963 32.500 0.059 0.000 1.379 87 K HN 0.237 nan 8.250 nan 0.000 0.491 88 I N 3.013 123.705 120.570 0.204 0.000 3.259 88 I HA -0.261 3.909 4.170 -0.000 0.000 0.312 88 I C 0.187 176.545 176.117 0.401 0.000 1.211 88 I CA 0.807 62.266 61.300 0.265 0.000 1.431 88 I CB 0.087 38.171 38.000 0.141 0.000 1.304 88 I HN 0.525 nan 8.210 nan 0.000 0.572 89 Y N 2.900 123.203 120.300 0.005 0.000 2.883 89 Y HA 0.420 4.970 4.550 -0.000 0.000 0.385 89 Y C 1.095 176.998 175.900 0.003 0.000 1.067 89 Y CA -0.546 57.556 58.100 0.003 0.000 1.682 89 Y CB 0.175 38.635 38.460 -0.000 0.000 1.606 89 Y HN 0.728 nan 8.280 nan 0.000 0.508 90 G N -1.519 107.360 108.800 0.133 0.000 3.784 90 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.220 90 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.220 90 G C 0.249 175.186 174.900 0.062 0.000 0.895 90 G CA -0.101 45.045 45.100 0.077 0.000 0.939 90 G HN 0.399 nan 8.290 nan 0.000 0.708 91 S N -2.026 113.719 115.700 0.075 0.000 2.848 91 S HA -0.089 4.381 4.470 -0.000 0.000 0.633 91 S C 0.108 174.743 174.600 0.059 0.000 3.136 91 S CA 0.578 58.820 58.200 0.069 0.000 3.383 91 S CB -0.750 62.480 63.200 0.050 0.000 0.331 91 S HN 1.801 nan 8.310 nan 0.000 1.769 92 V N 1.067 121.013 119.914 0.055 0.000 3.000 92 V HA 0.773 4.893 4.120 -0.000 0.000 0.300 92 V C -0.197 175.917 176.094 0.033 0.000 1.251 92 V CA 0.585 62.911 62.300 0.044 0.000 0.972 92 V CB 1.889 33.745 31.823 0.055 0.000 1.065 92 V HN 1.925 nan 8.190 nan 0.000 0.431 93 T N 2.232 116.799 114.554 0.022 0.000 2.739 93 T HA 0.649 4.999 4.350 -0.000 0.000 0.303 93 T C 0.928 175.633 174.700 0.009 0.000 1.389 93 T CA 0.230 62.339 62.100 0.015 0.000 1.001 93 T CB 1.516 70.391 68.868 0.012 0.000 1.436 93 T HN 1.532 nan 8.240 nan 0.000 0.500 94 A N 0.457 123.281 122.820 0.005 0.000 2.131 94 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 94 A C 2.062 179.646 177.584 -0.001 0.000 1.158 94 A CA 1.720 53.756 52.037 -0.002 0.000 0.665 94 A CB -0.975 18.026 19.000 0.001 0.000 0.795 94 A HN 0.842 nan 8.150 nan 0.000 0.460 95 K N -0.653 119.749 120.400 0.004 0.000 2.209 95 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 95 K C 0.894 177.495 176.600 0.002 0.000 1.048 95 K CA 1.395 57.684 56.287 0.004 0.000 0.940 95 K CB -0.036 32.468 32.500 0.007 0.000 0.729 95 K HN 0.551 nan 8.250 nan 0.000 0.451 96 D N 0.048 120.449 120.400 0.002 0.000 3.012 96 D HA 0.090 4.730 4.640 -0.000 0.000 0.284 96 D C 2.014 178.309 176.300 -0.008 0.000 1.259 96 D CA 0.272 54.272 54.000 0.001 0.000 1.036 96 D CB -0.045 40.761 40.800 0.010 0.000 1.167 96 D HN -0.043 nan 8.370 nan 0.000 0.429 97 I N 2.140 122.706 120.570 -0.006 0.000 2.113 97 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 97 I C 2.615 178.712 176.117 -0.034 0.000 1.057 97 I CA 1.674 62.964 61.300 -0.017 0.000 1.314 97 I CB -0.439 37.555 38.000 -0.011 0.000 1.022 97 I HN -0.042 nan 8.210 nan 0.000 0.408 98 A N 0.311 123.112 122.820 -0.031 0.000 1.832 98 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 98 A C 2.272 179.836 177.584 -0.032 0.000 1.204 98 A CA 1.601 53.615 52.037 -0.039 0.000 0.606 98 A CB -0.863 18.122 19.000 -0.025 0.000 0.849 98 A HN 0.520 nan 8.150 nan 0.000 0.445 99 E N 0.354 120.542 120.200 -0.020 0.000 2.081 99 E HA -0.345 4.005 4.350 -0.000 0.000 0.235 99 E C 2.123 178.708 176.600 -0.026 0.000 1.043 99 E CA 2.189 58.579 56.400 -0.017 0.000 0.924 99 E CB -0.658 29.036 29.700 -0.011 0.000 0.821 99 E HN 0.444 nan 8.360 nan 0.000 0.517 100 A N 1.270 124.073 122.820 -0.028 0.000 1.896 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 100 A C 2.385 179.936 177.584 -0.056 0.000 1.206 100 A CA 2.416 54.430 52.037 -0.038 0.000 0.647 100 A CB -1.187 17.791 19.000 -0.035 0.000 0.828 100 A HN 0.517 nan 8.150 nan 0.000 0.455 101 L N 0.518 121.705 121.223 -0.060 0.000 2.085 101 L HA -0.276 4.064 4.340 -0.000 0.000 0.218 101 L C 2.460 179.281 176.870 -0.082 0.000 1.080 101 L CA 2.723 57.516 54.840 -0.079 0.000 0.776 101 L CB -1.080 40.936 42.059 -0.072 0.000 0.891 101 L HN 0.401 nan 8.230 nan 0.000 0.437 102 S N -0.569 115.098 115.700 -0.054 0.000 2.372 102 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 102 S C 1.875 176.447 174.600 -0.046 0.000 1.044 102 S CA 1.894 60.072 58.200 -0.037 0.000 1.050 102 S CB -0.381 62.806 63.200 -0.022 0.000 0.901 102 S HN 0.512 nan 8.310 nan 0.000 0.447 103 R N 0.999 121.462 120.500 -0.062 0.000 2.075 103 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 103 R C 2.446 178.674 176.300 -0.119 0.000 1.140 103 R CA 1.468 57.528 56.100 -0.067 0.000 0.928 103 R CB -0.757 29.508 30.300 -0.060 0.000 0.834 103 R HN 0.409 nan 8.270 nan 0.000 0.429 104 Q N -0.343 119.329 119.800 -0.214 0.000 2.263 104 Q HA -0.308 4.032 4.340 -0.000 0.000 0.221 104 Q C -0.144 175.556 176.000 -0.501 0.000 1.071 104 Q CA 2.525 58.060 55.803 -0.447 0.000 0.966 104 Q CB -0.165 28.177 28.738 -0.660 0.000 1.094 104 Q HN 0.808 nan 8.270 nan 0.000 0.454 105 H N -5.299 113.764 119.070 -0.012 0.000 4.109 105 H HA 0.395 4.951 4.556 -0.000 0.000 0.229 105 H C -0.176 175.148 175.328 -0.008 0.000 1.151 105 H CA -0.046 55.997 56.048 -0.009 0.000 1.210 105 H CB -0.345 29.413 29.762 -0.008 0.000 3.352 105 H HN 0.426 nan 8.280 nan 0.000 0.593 106 G N 0.576 109.436 108.800 0.101 0.000 2.734 106 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.277 106 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.277 106 G C -0.594 174.359 174.900 0.089 0.000 1.099 106 G CA -0.228 44.916 45.100 0.075 0.000 1.218 106 G HN 0.711 nan 8.290 nan 0.000 0.554 107 V N 1.294 121.238 119.914 0.049 0.000 2.326 107 V HA 0.551 4.671 4.120 -0.000 0.000 0.281 107 V C 0.803 176.900 176.094 0.005 0.000 1.015 107 V CA -0.516 61.806 62.300 0.038 0.000 0.823 107 V CB 1.269 33.102 31.823 0.016 0.000 1.009 107 V HN 0.590 nan 8.190 nan 0.000 0.436 108 T N 6.701 121.265 114.554 0.016 0.000 2.907 108 T HA 0.697 5.047 4.350 -0.000 0.000 0.298 108 T C -0.114 174.587 174.700 0.002 0.000 1.017 108 T CA 0.344 62.453 62.100 0.016 0.000 1.118 108 T CB 0.768 69.659 68.868 0.037 0.000 0.948 108 T HN 0.502 nan 8.240 nan 0.000 0.531 109 I N 0.718 121.291 120.570 0.005 0.000 3.464 109 I HA 0.542 4.712 4.170 -0.000 0.000 0.317 109 I C -1.206 174.932 176.117 0.035 0.000 1.229 109 I CA -1.041 60.258 61.300 -0.003 0.000 0.926 109 I CB 1.686 39.653 38.000 -0.055 0.000 1.341 109 I HN 0.459 nan 8.210 nan 0.000 0.479 110 D N 1.179 121.604 120.400 0.043 0.000 2.732 110 D HA 0.327 4.967 4.640 -0.000 0.000 0.229 110 D C -2.332 173.991 176.300 0.037 0.000 1.152 110 D CA -1.214 52.818 54.000 0.054 0.000 0.854 110 D CB 2.381 43.234 40.800 0.090 0.000 1.590 110 D HN 0.287 nan 8.370 nan 0.000 0.468 111 P HA 0.005 nan 4.420 nan 0.000 0.229 111 P C 0.307 177.623 177.300 0.027 0.000 1.160 111 P CA 0.773 63.887 63.100 0.022 0.000 0.777 111 P CB 0.606 32.317 31.700 0.018 0.000 0.814 112 K N -1.731 118.692 120.400 0.038 0.000 2.585 112 K HA 0.195 4.515 4.320 -0.000 0.000 0.210 112 K C 0.952 177.587 176.600 0.057 0.000 1.294 112 K CA -0.205 56.105 56.287 0.039 0.000 1.025 112 K CB 0.854 33.372 32.500 0.030 0.000 1.076 112 K HN -0.159 nan 8.250 nan 0.000 0.613 113 R N 1.845 122.393 120.500 0.081 0.000 3.436 113 R HA 0.379 4.719 4.340 -0.000 0.000 0.247 113 R C -0.352 176.074 176.300 0.211 0.000 1.434 113 R CA 0.131 56.303 56.100 0.120 0.000 1.543 113 R CB -0.144 30.228 30.300 0.120 0.000 1.289 113 R HN 0.171 nan 8.270 nan 0.000 0.664 114 L N -1.047 120.278 121.223 0.171 0.000 1.874 114 L HA 0.302 4.642 4.340 -0.000 0.000 0.101 114 L C 0.270 177.220 176.870 0.133 0.000 1.555 114 L CA 0.517 55.482 54.840 0.209 0.000 1.031 114 L CB 0.306 42.415 42.059 0.082 0.000 2.011 114 L HN 0.345 nan 8.230 nan 0.000 0.446 115 A N -0.441 122.424 122.820 0.075 0.000 2.418 115 A HA 0.255 4.575 4.320 -0.000 0.000 0.204 115 A C -0.465 177.135 177.584 0.027 0.000 1.744 115 A CA -0.350 51.717 52.037 0.050 0.000 1.159 115 A CB -0.175 18.855 19.000 0.050 0.000 1.020 115 A HN 0.124 nan 8.150 nan 0.000 0.451 116 L N 1.444 122.683 121.223 0.026 0.000 2.559 116 L HA 0.264 4.604 4.340 -0.000 0.000 0.282 116 L C 0.579 177.452 176.870 0.005 0.000 1.232 116 L CA 1.435 56.283 54.840 0.013 0.000 0.885 116 L CB 0.079 42.148 42.059 0.016 0.000 1.131 116 L HN 0.489 nan 8.230 nan 0.000 0.498 117 E N 3.001 123.196 120.200 -0.007 0.000 4.286 117 E HA 0.278 4.628 4.350 -0.000 0.000 0.240 117 E C -0.614 175.977 176.600 -0.015 0.000 1.038 117 E CA -0.933 55.458 56.400 -0.014 0.000 1.074 117 E CB 0.282 29.964 29.700 -0.030 0.000 2.386 117 E HN 0.560 nan 8.360 nan 0.000 0.487 118 K N 2.018 122.402 120.400 -0.026 0.000 2.102 118 K HA 0.241 4.561 4.320 -0.000 0.000 0.244 118 K C -2.300 174.290 176.600 -0.016 0.000 1.021 118 K CA -1.642 54.633 56.287 -0.020 0.000 0.913 118 K CB 0.540 33.023 32.500 -0.028 0.000 1.062 118 K HN 0.139 nan 8.250 nan 0.000 0.485 119 P HA 0.094 nan 4.420 nan 0.000 0.284 119 P C 0.493 177.808 177.300 0.024 0.000 1.432 119 P CA -0.305 62.802 63.100 0.012 0.000 0.929 119 P CB 0.421 32.130 31.700 0.016 0.000 1.158 120 I N 2.377 122.968 120.570 0.034 0.000 4.856 120 I HA -0.437 3.733 4.170 -0.000 0.000 0.047 120 I C 1.271 177.439 176.117 0.086 0.000 0.636 120 I CA 1.908 63.259 61.300 0.086 0.000 0.348 120 I CB -1.553 36.565 38.000 0.197 0.000 0.388 120 I HN 0.483 nan 8.210 nan 0.000 0.160 121 K N 0.598 121.061 120.400 0.104 0.000 3.218 121 K HA -0.147 4.173 4.320 -0.000 0.000 0.276 121 K C -0.376 176.285 176.600 0.100 0.000 1.173 121 K CA 1.191 57.526 56.287 0.081 0.000 0.812 121 K CB -1.044 31.482 32.500 0.043 0.000 1.275 121 K HN 0.697 nan 8.250 nan 0.000 0.504 122 E N 0.004 120.297 120.200 0.154 0.000 2.879 122 E HA 0.085 4.435 4.350 -0.000 0.000 0.345 122 E C -0.921 175.773 176.600 0.157 0.000 0.955 122 E CA -0.437 56.057 56.400 0.157 0.000 0.801 122 E CB 0.805 30.609 29.700 0.174 0.000 1.324 122 E HN 0.191 nan 8.360 nan 0.000 0.417 123 L N 2.768 124.033 121.223 0.071 0.000 2.506 123 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 123 L C 0.856 177.632 176.870 -0.157 0.000 1.228 123 L CA 1.698 56.522 54.840 -0.026 0.000 0.850 123 L CB 0.364 42.421 42.059 -0.003 0.000 1.110 123 L HN 0.879 nan 8.230 nan 0.000 0.496 124 G N 3.264 111.892 108.800 -0.287 0.000 2.332 124 G HA2 0.018 3.978 3.960 -0.000 0.000 0.265 124 G HA3 0.018 3.978 3.960 -0.000 0.000 0.265 124 G C -1.642 172.951 174.900 -0.511 0.000 1.329 124 G CA -0.728 44.134 45.100 -0.397 0.000 0.949 124 G HN 0.412 nan 8.290 nan 0.000 0.476 125 E N 0.502 120.396 120.200 -0.510 0.000 2.182 125 E HA 0.542 4.892 4.350 -0.000 0.000 0.258 125 E C -1.337 175.110 176.600 -0.256 0.000 0.879 125 E CA -0.218 55.986 56.400 -0.327 0.000 0.754 125 E CB 1.333 30.950 29.700 -0.138 0.000 1.162 125 E HN 0.463 nan 8.360 nan 0.000 0.419 126 Y N 0.538 120.839 120.300 0.001 0.000 2.549 126 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 126 Y C 0.142 176.042 175.900 0.001 0.000 1.053 126 Y CA -1.287 56.815 58.100 0.003 0.000 1.105 126 Y CB 2.167 40.629 38.460 0.004 0.000 1.258 126 Y HN 0.070 nan 8.280 nan 0.000 0.478 127 V N 3.988 124.013 119.914 0.184 0.000 2.733 127 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 127 V C -1.302 174.831 176.094 0.065 0.000 1.084 127 V CA -0.758 61.599 62.300 0.095 0.000 0.905 127 V CB 1.963 33.827 31.823 0.068 0.000 1.010 127 V HN 0.424 nan 8.190 nan 0.000 0.424 128 L N 3.009 124.261 121.223 0.049 0.000 2.436 128 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 128 L C 0.296 177.191 176.870 0.042 0.000 0.974 128 L CA -0.131 54.731 54.840 0.038 0.000 0.826 128 L CB 1.992 44.068 42.059 0.029 0.000 1.291 128 L HN 0.617 nan 8.230 nan 0.000 0.406 129 T N 0.986 115.573 114.554 0.055 0.000 2.816 129 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 129 T C -0.476 174.311 174.700 0.144 0.000 0.993 129 T CA 0.007 62.157 62.100 0.083 0.000 0.994 129 T CB 1.037 69.949 68.868 0.074 0.000 1.025 129 T HN 0.275 nan 8.240 nan 0.000 0.529 130 Y N 2.087 122.389 120.300 0.003 0.000 2.354 130 Y HA 0.544 5.094 4.550 -0.000 0.000 0.322 130 Y C 0.218 176.114 175.900 -0.007 0.000 1.253 130 Y CA -1.571 56.527 58.100 -0.002 0.000 1.272 130 Y CB 0.628 39.084 38.460 -0.008 0.000 1.255 130 Y HN 0.628 nan 8.280 nan 0.000 0.500 131 K N 4.436 124.840 120.400 0.007 0.000 2.556 131 K HA 0.737 5.057 4.320 -0.000 0.000 0.274 131 K C -3.289 173.161 176.600 -0.250 0.000 0.966 131 K CA -1.677 54.543 56.287 -0.111 0.000 0.865 131 K CB 2.963 35.470 32.500 0.011 0.000 1.444 131 K HN 0.326 nan 8.250 nan 0.000 0.433 132 P HA 0.214 nan 4.420 nan 0.000 0.353 132 P C -1.240 175.919 177.300 -0.235 0.000 1.120 132 P CA -0.426 62.642 63.100 -0.053 0.000 0.767 132 P CB 0.310 32.106 31.700 0.160 0.000 1.473 133 H N -0.179 118.856 119.070 -0.059 0.000 1.625 133 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 133 H C -2.160 173.136 175.328 -0.054 0.000 0.726 133 H CA 0.101 56.121 56.048 -0.047 0.000 1.034 133 H CB -1.776 27.962 29.762 -0.040 0.000 1.410 133 H HN 0.226 nan 8.280 nan 0.000 0.224 134 P HA 0.094 nan 4.420 nan 0.000 0.285 134 P C -0.036 177.229 177.300 -0.058 0.000 1.758 134 P CA 0.132 63.212 63.100 -0.034 0.000 1.278 134 P CB 0.222 31.916 31.700 -0.009 0.000 1.620 135 E N -1.598 118.528 120.200 -0.124 0.000 9.090 135 E HA -0.235 4.115 4.350 -0.000 0.000 0.461 135 E C -1.250 175.334 176.600 -0.027 0.000 1.349 135 E CA 0.078 56.413 56.400 -0.109 0.000 2.342 135 E CB -1.036 28.626 29.700 -0.064 0.000 1.029 135 E HN 0.072 nan 8.360 nan 0.000 0.388 136 V N 1.149 121.086 119.914 0.039 0.000 2.638 136 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 136 V C -2.401 173.772 176.094 0.131 0.000 1.052 136 V CA -1.602 60.753 62.300 0.091 0.000 0.885 136 V CB 2.081 33.977 31.823 0.122 0.000 0.999 136 V HN 0.758 nan 8.190 nan 0.000 0.424 137 P HA 0.512 nan 4.420 nan 0.000 0.276 137 P C -0.919 176.412 177.300 0.052 0.000 1.244 137 P CA -0.287 62.854 63.100 0.068 0.000 0.801 137 P CB 1.834 33.561 31.700 0.046 0.000 1.006 138 I N 0.399 120.991 120.570 0.036 0.000 2.753 138 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 138 I C 0.045 176.170 176.117 0.014 0.000 1.425 138 I CA -0.561 60.745 61.300 0.010 0.000 1.039 138 I CB 2.589 40.571 38.000 -0.031 0.000 1.349 138 I HN 0.354 nan 8.210 nan 0.000 0.430 139 Q N 4.386 124.193 119.800 0.012 0.000 2.681 139 Q HA 0.773 5.113 4.340 -0.000 0.000 0.174 139 Q C -1.133 174.877 176.000 0.018 0.000 1.063 139 Q CA -0.618 55.198 55.803 0.021 0.000 0.880 139 Q CB 1.543 30.292 28.738 0.019 0.000 3.009 139 Q HN 0.526 nan 8.270 nan 0.000 0.427 140 L N -1.149 120.087 121.223 0.021 0.000 2.556 140 L HA 0.506 4.846 4.340 -0.000 0.000 0.257 140 L C -1.941 174.923 176.870 -0.009 0.000 0.955 140 L CA -0.773 54.077 54.840 0.016 0.000 0.850 140 L CB 1.887 43.980 42.059 0.057 0.000 1.398 140 L HN 0.266 nan 8.230 nan 0.000 0.412 141 K N 4.353 124.741 120.400 -0.020 0.000 2.540 141 K HA 0.323 4.643 4.320 -0.000 0.000 0.218 141 K C -0.815 175.756 176.600 -0.047 0.000 1.017 141 K CA -0.429 55.834 56.287 -0.040 0.000 1.029 141 K CB 1.571 34.049 32.500 -0.036 0.000 1.348 141 K HN 0.455 nan 8.250 nan 0.000 0.508 142 V N 2.805 122.676 119.914 -0.072 0.000 1.956 142 V HA -0.031 4.089 4.120 -0.000 0.000 0.248 142 V C 0.745 176.793 176.094 -0.075 0.000 1.615 142 V CA 0.224 62.482 62.300 -0.070 0.000 1.558 142 V CB -1.174 30.582 31.823 -0.112 0.000 1.529 142 V HN 0.558 nan 8.190 nan 0.000 0.505 143 S N 1.939 117.600 115.700 -0.065 0.000 2.687 143 S HA 0.282 4.752 4.470 -0.000 0.000 0.248 143 S C 0.132 174.675 174.600 -0.096 0.000 1.390 143 S CA -0.103 58.053 58.200 -0.073 0.000 0.963 143 S CB 0.840 64.002 63.200 -0.063 0.000 0.957 143 S HN 0.397 nan 8.310 nan 0.000 0.584 144 V N 0.333 120.182 119.914 -0.108 0.000 3.049 144 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 144 V C -0.205 175.801 176.094 -0.146 0.000 1.148 144 V CA -0.793 61.414 62.300 -0.154 0.000 0.990 144 V CB 2.084 33.828 31.823 -0.132 0.000 1.039 144 V HN 0.799 nan 8.190 nan 0.000 0.430 145 V N 0.000 119.797 119.914 -0.196 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 145 V CB 0.000 31.735 31.823 -0.147 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556